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 1msv_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRQXX XXXQGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSEASMFVS KRRFILKTCG TTLLLKALVP LLKLARDYSG DATA SEQUENCE FDSIQSFFYS RKNFMKPSHQ GYPHRNFQEE IEFLNAIFPN GAAYCMGRMN DATA SEQUENCE SDCWYLYTLD FPESRVISQP DQTLEILMSE LDPAVMDQFY MKDGVTAKDV DATA SEQUENCE TRESGIRDLI PGSVIDATMF NPCGYSMNGM KSDGTYWTIH ITPEPEFSYV DATA SEQUENCE SFETNLSQTS YDDLIRKVVE VFKPGKFVTT LFVNQSSKCR TVLASPQKIE DATA SEQUENCE GFKRLDCQSA MFNDYNFVFT SFAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.751 177.584 0.279 0.000 1.274 4 A CA 0.000 52.156 52.037 0.199 0.000 0.836 4 A CB 0.000 19.109 19.000 0.182 0.000 0.831 5 H N 0.859 120.065 119.070 0.227 0.000 2.848 5 H HA 0.612 5.168 4.556 0.000 0.000 0.341 5 H C -0.995 174.539 175.328 0.343 0.000 1.060 5 H CA 0.881 57.086 56.048 0.261 0.000 1.444 5 H CB 0.314 30.239 29.762 0.272 0.000 1.446 5 H HN 0.932 nan 8.280 nan 0.000 0.583 6 F N 5.792 125.412 119.950 -0.549 0.000 2.650 6 F HA 0.406 4.933 4.527 0.000 0.000 0.310 6 F C -2.404 172.844 175.800 -0.919 0.000 1.112 6 F CA -1.086 56.328 58.000 -0.977 0.000 0.986 6 F CB 1.028 39.752 39.000 -0.461 0.000 1.285 6 F HN 0.495 nan 8.300 nan 0.000 0.440 7 F N 4.289 122.680 119.950 -2.599 0.000 2.581 7 F HA 0.490 5.017 4.527 0.000 0.000 0.311 7 F C -1.141 173.674 175.800 -1.643 0.000 1.113 7 F CA -0.609 56.507 58.000 -1.473 0.000 0.935 7 F CB 1.664 40.228 39.000 -0.726 0.000 1.232 7 F HN 0.513 nan 8.300 nan 0.000 0.445 8 E N 3.232 122.430 120.200 -1.671 0.000 1.963 8 E HA 0.358 4.708 4.350 0.000 0.000 0.274 8 E C 0.879 176.901 176.600 -0.963 0.000 1.061 8 E CA 0.315 56.090 56.400 -1.042 0.000 0.847 8 E CB 0.855 30.152 29.700 -0.672 0.000 1.083 8 E HN 0.792 nan 8.360 nan 0.000 0.402 9 G N 3.257 111.744 108.800 -0.522 0.000 2.448 9 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 9 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 9 G C 0.580 175.233 174.900 -0.412 0.000 1.135 9 G CA 0.188 45.165 45.100 -0.204 0.000 0.784 9 G HN 0.510 nan 8.290 nan 0.000 0.543 10 T N 2.024 116.122 114.554 -0.760 0.000 2.866 10 T HA 0.241 4.591 4.350 0.000 0.000 0.293 10 T C -0.034 174.609 174.700 -0.095 0.000 1.005 10 T CA 0.491 62.240 62.100 -0.586 0.000 1.162 10 T CB 0.875 69.576 68.868 -0.278 0.000 0.968 10 T HN 0.341 nan 8.240 nan 0.000 0.530 11 E N 2.078 122.290 120.200 0.021 0.000 2.250 11 E HA 0.414 4.764 4.350 0.000 0.000 0.269 11 E C -0.180 176.441 176.600 0.036 0.000 1.018 11 E CA -0.765 55.657 56.400 0.037 0.000 0.873 11 E CB 1.057 30.778 29.700 0.035 0.000 1.134 11 E HN 0.406 nan 8.360 nan 0.000 0.403 12 K N 1.261 121.673 120.400 0.020 0.000 2.213 12 K HA 0.450 4.770 4.320 0.000 0.000 0.270 12 K C -1.180 175.415 176.600 -0.007 0.000 1.002 12 K CA -0.851 55.437 56.287 0.002 0.000 0.868 12 K CB 1.122 33.687 32.500 0.109 0.000 1.093 12 K HN 0.207 nan 8.250 nan 0.000 0.454 13 L N 4.451 125.613 121.223 -0.103 0.000 2.356 13 L HA 0.495 4.835 4.340 0.000 0.000 0.277 13 L C -1.782 175.082 176.870 -0.009 0.000 0.996 13 L CA -0.882 53.936 54.840 -0.035 0.000 0.822 13 L CB 1.445 43.502 42.059 -0.004 0.000 1.256 13 L HN 0.532 nan 8.230 nan 0.000 0.413 14 L N 4.592 125.852 121.223 0.061 0.000 2.356 14 L HA 0.640 4.980 4.340 0.000 0.000 0.277 14 L C -1.018 175.850 176.870 -0.004 0.000 0.996 14 L CA 0.030 54.923 54.840 0.088 0.000 0.822 14 L CB 1.666 43.865 42.059 0.235 0.000 1.256 14 L HN 0.804 nan 8.230 nan 0.000 0.413 15 E N 4.130 124.298 120.200 -0.054 0.000 2.241 15 E HA 0.662 5.012 4.350 0.000 0.000 0.263 15 E C -1.986 174.625 176.600 0.018 0.000 0.882 15 E CA -0.662 55.720 56.400 -0.030 0.000 0.769 15 E CB 1.880 31.557 29.700 -0.039 0.000 1.185 15 E HN 0.488 nan 8.360 nan 0.000 0.415 16 V N 4.204 124.132 119.914 0.024 0.000 2.588 16 V HA 0.452 4.572 4.120 0.000 0.000 0.304 16 V C -1.174 174.835 176.094 -0.141 0.000 1.042 16 V CA -0.795 61.488 62.300 -0.027 0.000 0.877 16 V CB 1.338 33.099 31.823 -0.103 0.000 0.996 16 V HN 0.658 nan 8.190 nan 0.000 0.425 17 W N 3.714 124.925 121.300 -0.149 0.000 2.417 17 W HA 0.735 5.395 4.660 0.000 0.000 0.315 17 W C -0.442 175.902 176.519 -0.291 0.000 1.045 17 W CA -0.420 56.870 57.345 -0.091 0.000 1.221 17 W CB 1.259 30.741 29.460 0.036 0.000 1.309 17 W HN 0.377 nan 8.180 nan 0.000 0.453 18 F N 2.312 122.233 119.950 -0.049 0.000 2.408 18 F HA 0.651 5.179 4.527 0.000 0.000 0.325 18 F C 1.030 176.594 175.800 -0.394 0.000 1.082 18 F CA -0.262 57.538 58.000 -0.335 0.000 1.032 18 F CB 1.459 39.940 39.000 -0.866 0.000 1.259 18 F HN 0.280 nan 8.300 nan 0.000 0.503 19 S N 0.349 116.057 115.700 0.014 0.000 2.688 19 S HA 0.690 5.160 4.470 0.000 0.000 0.275 19 S C -1.229 173.589 174.600 0.364 0.000 1.175 19 S CA -1.385 56.907 58.200 0.153 0.000 0.818 19 S CB 1.948 65.193 63.200 0.075 0.000 1.157 19 S HN 0.569 nan 8.310 nan 0.000 0.482 20 R N 0.739 121.416 120.500 0.296 0.000 2.393 20 R HA 0.481 4.821 4.340 0.000 0.000 0.310 20 R C -0.218 176.166 176.300 0.140 0.000 0.968 20 R CA -0.578 55.668 56.100 0.243 0.000 0.867 20 R CB 1.680 32.101 30.300 0.202 0.000 1.124 20 R HN 0.744 nan 8.270 nan 0.000 0.450 28 G N 0.074 108.812 108.800 -0.103 0.000 2.612 28 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 28 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 28 G C 0.294 175.112 174.900 -0.136 0.000 1.274 28 G CA 0.502 45.515 45.100 -0.145 0.000 0.849 28 G HN 0.940 nan 8.290 nan 0.000 0.595 29 S N -0.891 114.719 115.700 -0.151 0.000 2.478 29 S HA 0.392 4.863 4.470 0.000 0.000 0.222 29 S C 2.294 176.813 174.600 -0.135 0.000 1.008 29 S CA 1.428 59.567 58.200 -0.102 0.000 0.928 29 S CB 0.216 63.386 63.200 -0.051 0.000 0.781 29 S HN 2.893 nan 8.310 nan 0.000 0.518 30 G N 0.984 109.584 108.800 -0.333 0.000 2.160 30 G HA2 -0.195 3.765 3.960 0.000 0.000 0.251 30 G HA3 -0.195 3.765 3.960 0.000 0.000 0.251 30 G C -0.386 174.485 174.900 -0.047 0.000 1.008 30 G CA 0.329 45.210 45.100 -0.365 0.000 0.724 30 G HN 0.674 nan 8.290 nan 0.000 0.514 31 D N -0.790 119.573 120.400 -0.062 0.000 2.890 31 D HA 0.344 4.984 4.640 0.000 0.000 0.233 31 D C 1.479 177.898 176.300 0.199 0.000 1.306 31 D CA -0.710 53.400 54.000 0.183 0.000 0.929 31 D CB 1.049 41.925 40.800 0.127 0.000 1.512 31 D HN -0.025 nan 8.370 nan 0.000 0.568 32 L N 2.796 124.236 121.223 0.360 0.000 2.265 32 L HA -0.053 4.287 4.340 0.000 0.000 0.215 32 L C 2.205 179.243 176.870 0.281 0.000 1.117 32 L CA 0.814 55.843 54.840 0.314 0.000 0.782 32 L CB -0.049 42.236 42.059 0.377 0.000 0.914 32 L HN 0.237 nan 8.230 nan 0.000 0.441 33 R N -0.464 120.185 120.500 0.248 0.000 2.328 33 R HA -0.097 4.243 4.340 0.000 0.000 0.207 33 R C 2.138 178.534 176.300 0.159 0.000 1.056 33 R CA 1.433 57.673 56.100 0.233 0.000 1.016 33 R CB -0.406 30.006 30.300 0.188 0.000 0.872 33 R HN 0.491 nan 8.270 nan 0.000 0.471 34 T N -1.584 113.029 114.554 0.098 0.000 3.067 34 T HA 0.098 4.448 4.350 0.000 0.000 0.261 34 T C 0.931 175.575 174.700 -0.092 0.000 1.110 34 T CA 0.106 62.228 62.100 0.036 0.000 1.113 34 T CB -0.088 68.809 68.868 0.049 0.000 0.917 34 T HN 0.024 nan 8.240 nan 0.000 0.499 35 I N 3.506 123.965 120.570 -0.184 0.000 2.587 35 I HA 0.183 4.353 4.170 0.000 0.000 0.284 35 I C -2.227 173.588 176.117 -0.503 0.000 1.134 35 I CA -2.236 58.671 61.300 -0.656 0.000 1.410 35 I CB 0.453 37.993 38.000 -0.766 0.000 1.392 35 I HN 0.042 nan 8.210 nan 0.000 0.545 36 P HA 0.010 nan 4.420 nan 0.000 0.269 36 P C 0.352 177.541 177.300 -0.185 0.000 1.215 36 P CA -0.352 62.577 63.100 -0.285 0.000 0.780 36 P CB 0.595 32.131 31.700 -0.274 0.000 0.898 37 R N 2.746 123.278 120.500 0.053 0.000 2.105 37 R HA -0.163 4.178 4.340 0.000 0.000 0.239 37 R C 1.883 178.242 176.300 0.098 0.000 1.135 37 R CA 2.527 58.749 56.100 0.202 0.000 0.967 37 R CB -1.481 28.929 30.300 0.183 0.000 0.861 37 R HN 0.535 nan 8.270 nan 0.000 0.442 38 S N 0.034 115.737 115.700 0.005 0.000 2.399 38 S HA -0.112 4.358 4.470 0.000 0.000 0.231 38 S C 1.580 176.150 174.600 -0.050 0.000 1.022 38 S CA 1.087 59.282 58.200 -0.007 0.000 0.983 38 S CB -0.288 62.903 63.200 -0.016 0.000 0.803 38 S HN 0.370 nan 8.310 nan 0.000 0.480 39 E N 0.674 120.766 120.200 -0.179 0.000 2.107 39 E HA -0.033 4.317 4.350 0.000 0.000 0.191 39 E C 1.644 178.114 176.600 -0.216 0.000 0.982 39 E CA 0.755 56.992 56.400 -0.272 0.000 0.809 39 E CB -0.332 29.050 29.700 -0.531 0.000 0.756 39 E HN 0.797 nan 8.360 nan 0.000 0.459 40 W N 1.746 122.991 121.300 -0.093 0.000 2.388 40 W HA -0.130 4.530 4.660 0.000 0.000 0.294 40 W C 1.950 178.434 176.519 -0.057 0.000 1.212 40 W CA 0.316 57.603 57.345 -0.097 0.000 1.271 40 W CB 0.002 29.368 29.460 -0.156 0.000 1.126 40 W HN 0.008 nan 8.180 nan 0.000 0.535 41 D N 0.449 120.959 120.400 0.184 0.000 2.123 41 D HA -0.182 4.458 4.640 0.000 0.000 0.196 41 D C 2.014 178.361 176.300 0.080 0.000 0.992 41 D CA 1.474 55.542 54.000 0.115 0.000 0.833 41 D CB -0.562 40.288 40.800 0.084 0.000 0.954 41 D HN 0.192 nan 8.370 nan 0.000 0.455 42 I N 0.309 120.909 120.570 0.051 0.000 2.202 42 I HA -0.222 3.948 4.170 0.000 0.000 0.242 42 I C 2.389 178.534 176.117 0.048 0.000 1.091 42 I CA 0.390 61.710 61.300 0.033 0.000 1.368 42 I CB -0.123 37.880 38.000 0.005 0.000 1.058 42 I HN -0.003 nan 8.210 nan 0.000 0.410 43 L N 0.884 122.145 121.223 0.064 0.000 2.012 43 L HA -0.207 4.133 4.340 0.000 0.000 0.210 43 L C 2.290 179.226 176.870 0.110 0.000 1.073 43 L CA 1.951 56.847 54.840 0.093 0.000 0.748 43 L CB -0.476 41.675 42.059 0.153 0.000 0.891 43 L HN 0.128 nan 8.230 nan 0.000 0.431 44 L N -0.681 120.617 121.223 0.124 0.000 2.093 44 L HA -0.191 4.149 4.340 0.000 0.000 0.208 44 L C 2.624 179.533 176.870 0.064 0.000 1.085 44 L CA 1.459 56.355 54.840 0.093 0.000 0.755 44 L CB -0.605 41.501 42.059 0.080 0.000 0.904 44 L HN 0.318 nan 8.230 nan 0.000 0.435 45 K N 0.261 120.697 120.400 0.060 0.000 2.097 45 K HA -0.204 4.116 4.320 0.000 0.000 0.206 45 K C 1.515 178.139 176.600 0.041 0.000 1.049 45 K CA 1.619 57.933 56.287 0.045 0.000 0.933 45 K CB 0.030 32.554 32.500 0.041 0.000 0.717 45 K HN 0.193 nan 8.250 nan 0.000 0.442 46 D N 0.198 120.625 120.400 0.045 0.000 2.263 46 D HA -0.120 4.520 4.640 0.000 0.000 0.208 46 D C 1.282 177.608 176.300 0.042 0.000 0.971 46 D CA 1.217 55.242 54.000 0.042 0.000 0.867 46 D CB 0.243 41.070 40.800 0.044 0.000 0.929 46 D HN 0.262 nan 8.370 nan 0.000 0.492 47 V N -2.673 117.268 119.914 0.045 0.000 3.121 47 V HA 0.263 4.383 4.120 0.000 0.000 0.344 47 V C -0.303 175.807 176.094 0.025 0.000 1.390 47 V CA -0.491 61.831 62.300 0.037 0.000 1.177 47 V CB -0.293 31.557 31.823 0.045 0.000 1.163 47 V HN -0.148 nan 8.190 nan 0.000 0.484 48 Q N -0.750 119.066 119.800 0.027 0.000 2.459 48 Q HA -0.175 4.165 4.340 0.000 0.000 0.322 48 Q C -0.376 175.635 176.000 0.019 0.000 1.427 48 Q CA 1.324 57.140 55.803 0.022 0.000 0.861 48 Q CB -2.217 26.531 28.738 0.016 0.000 1.137 48 Q HN 0.930 nan 8.270 nan 0.000 0.394 49 C N -0.548 118.767 119.300 0.026 0.000 2.994 49 C HA 0.894 5.354 4.460 0.000 0.000 0.305 49 C C -0.493 174.516 174.990 0.032 0.000 1.251 49 C CA 0.380 59.411 59.018 0.022 0.000 1.478 49 C CB 2.523 30.272 27.740 0.015 0.000 1.922 49 C HN 0.554 nan 8.230 nan 0.000 0.472 50 S N 2.700 118.419 115.700 0.033 0.000 2.556 50 S HA 0.703 5.173 4.470 0.000 0.000 0.271 50 S C -1.280 173.349 174.600 0.049 0.000 1.135 50 S CA -0.502 57.725 58.200 0.044 0.000 0.858 50 S CB 1.095 64.323 63.200 0.046 0.000 1.114 50 S HN 0.707 nan 8.310 nan 0.000 0.468 51 I N 4.602 125.210 120.570 0.062 0.000 2.416 51 I HA 0.262 4.432 4.170 0.000 0.000 0.288 51 I C 0.841 176.995 176.117 0.062 0.000 1.051 51 I CA -0.091 61.257 61.300 0.079 0.000 1.375 51 I CB 0.815 38.898 38.000 0.138 0.000 1.407 51 I HN 0.693 nan 8.210 nan 0.000 0.516 52 I N 3.729 124.329 120.570 0.049 0.000 2.556 52 I HA -0.008 4.162 4.170 0.000 0.000 0.251 52 I C 0.772 176.884 176.117 -0.009 0.000 1.105 52 I CA 0.647 61.962 61.300 0.025 0.000 1.436 52 I CB 0.140 38.158 38.000 0.030 0.000 1.139 52 I HN 0.716 nan 8.210 nan 0.000 0.438 53 S N -0.510 115.172 115.700 -0.030 0.000 2.588 53 S HA 0.697 5.167 4.470 0.000 0.000 0.269 53 S C -0.971 173.542 174.600 -0.146 0.000 1.157 53 S CA -0.749 57.404 58.200 -0.078 0.000 0.824 53 S CB 2.439 65.581 63.200 -0.097 0.000 1.126 53 S HN -0.150 nan 8.310 nan 0.000 0.464 54 V N 1.021 120.808 119.914 -0.212 0.000 2.760 54 V HA 0.755 4.875 4.120 0.000 0.000 0.309 54 V C -0.645 175.267 176.094 -0.303 0.000 1.077 54 V CA -0.469 61.589 62.300 -0.404 0.000 0.910 54 V CB 2.038 33.542 31.823 -0.531 0.000 1.008 54 V HN 1.065 nan 8.190 nan 0.000 0.424 55 T N 4.182 118.541 114.554 -0.325 0.000 2.848 55 T HA 0.545 4.895 4.350 0.000 0.000 0.285 55 T C -0.703 173.885 174.700 -0.186 0.000 0.995 55 T CA -0.777 61.203 62.100 -0.201 0.000 0.970 55 T CB 1.455 70.232 68.868 -0.151 0.000 0.976 55 T HN 0.614 nan 8.240 nan 0.000 0.441 56 K N 2.118 122.448 120.400 -0.117 0.000 2.270 56 K HA 0.720 5.040 4.320 0.000 0.000 0.255 56 K C 0.005 176.595 176.600 -0.016 0.000 0.936 56 K CA -0.904 55.340 56.287 -0.070 0.000 0.809 56 K CB 1.936 34.399 32.500 -0.062 0.000 1.131 56 K HN 0.739 nan 8.250 nan 0.000 0.427 57 T N -2.196 112.367 114.554 0.016 0.000 2.883 57 T HA 0.235 4.585 4.350 0.000 0.000 0.284 57 T C 0.456 175.187 174.700 0.051 0.000 1.041 57 T CA -0.739 61.385 62.100 0.040 0.000 1.007 57 T CB 1.142 70.049 68.868 0.064 0.000 1.220 57 T HN 0.309 nan 8.240 nan 0.000 0.552 58 D N 0.064 120.499 120.400 0.058 0.000 2.144 58 D HA -0.017 4.624 4.640 0.000 0.000 0.199 58 D C 1.728 178.075 176.300 0.078 0.000 0.984 58 D CA 1.349 55.387 54.000 0.063 0.000 0.834 58 D CB 0.021 40.858 40.800 0.061 0.000 0.955 58 D HN 0.577 nan 8.370 nan 0.000 0.465 59 K N -0.524 119.929 120.400 0.089 0.000 2.323 59 K HA 0.085 4.405 4.320 0.000 0.000 0.197 59 K C 0.807 177.473 176.600 0.109 0.000 1.043 59 K CA 0.248 56.597 56.287 0.104 0.000 0.997 59 K CB 0.465 33.033 32.500 0.113 0.000 0.807 59 K HN 0.296 nan 8.250 nan 0.000 0.497 60 Q N 0.002 119.865 119.800 0.105 0.000 2.575 60 Q HA 0.328 4.668 4.340 0.000 0.000 0.290 60 Q C -1.727 174.326 176.000 0.088 0.000 0.963 60 Q CA -0.958 54.912 55.803 0.111 0.000 0.783 60 Q CB 1.521 30.338 28.738 0.133 0.000 1.467 60 Q HN -0.117 nan 8.270 nan 0.000 0.402 61 E N 0.290 120.538 120.200 0.080 0.000 2.187 61 E HA 0.683 5.033 4.350 0.000 0.000 0.268 61 E C -1.354 175.192 176.600 -0.090 0.000 0.896 61 E CA -0.939 55.439 56.400 -0.037 0.000 0.766 61 E CB 2.133 31.821 29.700 -0.021 0.000 1.142 61 E HN 0.615 nan 8.360 nan 0.000 0.408 62 A N 3.452 126.107 122.820 -0.275 0.000 2.318 62 A HA 0.579 4.899 4.320 0.000 0.000 0.324 62 A C -1.478 175.758 177.584 -0.580 0.000 1.170 62 A CA -0.486 51.261 52.037 -0.484 0.000 0.810 62 A CB 0.344 19.134 19.000 -0.351 0.000 1.198 62 A HN 0.607 nan 8.150 nan 0.000 0.484 63 Y N 1.376 121.328 120.300 -0.580 0.000 2.364 63 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 63 Y C 0.054 175.745 175.900 -0.348 0.000 0.975 63 Y CA -0.838 57.028 58.100 -0.390 0.000 1.089 63 Y CB 2.180 40.419 38.460 -0.368 0.000 1.192 63 Y HN 0.373 nan 8.280 nan 0.000 0.454 64 V N 5.863 125.718 119.914 -0.098 0.000 2.364 64 V HA 0.322 4.442 4.120 0.000 0.000 0.272 64 V C 0.069 176.175 176.094 0.020 0.000 1.036 64 V CA -0.487 61.778 62.300 -0.057 0.000 0.880 64 V CB 0.377 32.154 31.823 -0.076 0.000 0.991 64 V HN 0.636 nan 8.190 nan 0.000 0.460 65 L N 2.682 123.931 121.223 0.043 0.000 2.421 65 L HA 0.554 4.894 4.340 0.000 0.000 0.267 65 L C 0.773 177.707 176.870 0.107 0.000 1.036 65 L CA -0.716 54.154 54.840 0.049 0.000 0.829 65 L CB 1.152 43.208 42.059 -0.005 0.000 1.437 65 L HN 0.506 nan 8.230 nan 0.000 0.488 66 S N 0.261 116.001 115.700 0.066 0.000 2.503 66 S HA 0.061 4.531 4.470 0.000 0.000 0.317 66 S C 0.266 174.751 174.600 -0.192 0.000 1.162 66 S CA -0.019 58.197 58.200 0.027 0.000 1.124 66 S CB -0.936 62.268 63.200 0.006 0.000 1.207 66 S HN 0.649 nan 8.310 nan 0.000 0.538 67 E N 1.073 121.050 120.200 -0.372 0.000 2.476 67 E HA -0.253 4.097 4.350 0.000 0.000 0.251 67 E C -0.132 176.380 176.600 -0.146 0.000 1.130 67 E CA 0.680 56.864 56.400 -0.360 0.000 0.736 67 E CB -1.748 27.601 29.700 -0.585 0.000 1.298 67 E HN 0.709 nan 8.360 nan 0.000 0.400 68 A N 0.142 122.925 122.820 -0.062 0.000 2.602 68 A HA 0.831 5.151 4.320 0.000 0.000 0.290 68 A C -0.617 176.965 177.584 -0.003 0.000 1.114 68 A CA 0.056 51.993 52.037 -0.167 0.000 0.683 68 A CB 2.004 20.934 19.000 -0.117 0.000 1.281 68 A HN 0.415 nan 8.150 nan 0.000 0.416 69 S N -0.239 115.422 115.700 -0.066 0.000 2.564 69 S HA 0.826 5.296 4.470 0.000 0.000 0.274 69 S C -0.739 173.730 174.600 -0.219 0.000 1.124 69 S CA -0.510 57.645 58.200 -0.074 0.000 0.869 69 S CB 1.651 64.918 63.200 0.111 0.000 1.105 69 S HN 1.458 nan 8.310 nan 0.000 0.472 70 M N 2.205 121.559 119.600 -0.409 0.000 2.324 70 M HA 0.662 5.142 4.480 0.000 0.000 0.288 70 M C -2.450 173.471 176.300 -0.633 0.000 1.097 70 M CA -0.519 54.472 55.300 -0.514 0.000 0.928 70 M CB 1.410 33.663 32.600 -0.577 0.000 1.648 70 M HN 0.793 nan 8.290 nan 0.000 0.460 71 F N 3.621 123.293 119.950 -0.464 0.000 2.529 71 F HA 0.712 5.239 4.527 0.000 0.000 0.320 71 F C -0.713 174.874 175.800 -0.356 0.000 1.118 71 F CA -0.764 57.028 58.000 -0.346 0.000 0.915 71 F CB 2.232 40.938 39.000 -0.491 0.000 1.161 71 F HN 0.197 nan 8.300 nan 0.000 0.445 72 V N 2.698 122.631 119.914 0.031 0.000 2.443 72 V HA 0.543 4.663 4.120 0.000 0.000 0.293 72 V C -0.373 175.796 176.094 0.125 0.000 1.021 72 V CA -0.650 61.704 62.300 0.090 0.000 0.848 72 V CB 1.333 33.244 31.823 0.148 0.000 0.998 72 V HN 0.869 nan 8.190 nan 0.000 0.424 73 S N 3.858 119.614 115.700 0.094 0.000 2.753 73 S HA 0.513 4.983 4.470 0.000 0.000 0.302 73 S C 1.085 175.779 174.600 0.157 0.000 1.104 73 S CA -0.417 57.841 58.200 0.097 0.000 0.968 73 S CB 1.669 64.883 63.200 0.024 0.000 1.278 73 S HN 0.568 nan 8.310 nan 0.000 0.549 74 K N 0.262 120.764 120.400 0.169 0.000 2.032 74 K HA -0.002 4.318 4.320 0.000 0.000 0.209 74 K C 1.819 178.601 176.600 0.302 0.000 1.048 74 K CA 1.351 57.780 56.287 0.237 0.000 0.927 74 K CB -0.113 32.525 32.500 0.229 0.000 0.712 74 K HN 0.592 nan 8.250 nan 0.000 0.441 75 R N -0.999 119.625 120.500 0.207 0.000 2.487 75 R HA 0.168 4.508 4.340 0.000 0.000 0.272 75 R C 0.256 176.585 176.300 0.049 0.000 0.928 75 R CA -0.291 55.887 56.100 0.129 0.000 1.077 75 R CB 0.850 31.262 30.300 0.188 0.000 1.265 75 R HN -0.024 nan 8.270 nan 0.000 0.537 76 R N 0.913 121.306 120.500 -0.179 0.000 2.460 76 R HA 0.285 4.625 4.340 0.000 0.000 0.303 76 R C -1.586 174.641 176.300 -0.121 0.000 0.968 76 R CA -0.384 55.395 56.100 -0.535 0.000 0.889 76 R CB 0.986 30.464 30.300 -1.371 0.000 1.123 76 R HN -0.146 nan 8.270 nan 0.000 0.455 77 F N 5.532 125.371 119.950 -0.185 0.000 2.507 77 F HA 0.550 5.077 4.527 0.000 0.000 0.325 77 F C -1.239 174.489 175.800 -0.120 0.000 1.116 77 F CA -0.754 57.220 58.000 -0.043 0.000 0.930 77 F CB 1.125 40.250 39.000 0.209 0.000 1.146 77 F HN 0.345 nan 8.300 nan 0.000 0.447 78 I N 7.183 127.248 120.570 -0.843 0.000 2.466 78 I HA 0.424 4.594 4.170 0.000 0.000 0.289 78 I C -1.724 173.904 176.117 -0.815 0.000 1.026 78 I CA -1.052 59.875 61.300 -0.621 0.000 1.078 78 I CB 2.076 39.831 38.000 -0.408 0.000 1.249 78 I HN 0.460 nan 8.210 nan 0.000 0.429 79 L N 7.236 128.167 121.223 -0.487 0.000 2.438 79 L HA 0.530 4.870 4.340 0.000 0.000 0.270 79 L C -1.156 175.652 176.870 -0.103 0.000 0.972 79 L CA -0.387 54.269 54.840 -0.307 0.000 0.831 79 L CB 1.611 43.605 42.059 -0.107 0.000 1.273 79 L HN 0.521 nan 8.230 nan 0.000 0.405 80 K N 3.142 123.485 120.400 -0.095 0.000 2.502 80 K HA 0.728 5.048 4.320 0.000 0.000 0.254 80 K C -1.030 175.497 176.600 -0.121 0.000 0.947 80 K CA -0.307 55.939 56.287 -0.067 0.000 0.834 80 K CB 1.286 33.766 32.500 -0.034 0.000 1.112 80 K HN 0.817 nan 8.250 nan 0.000 0.427 81 T N -0.466 114.034 114.554 -0.089 0.000 2.930 81 T HA 0.708 5.058 4.350 0.000 0.000 0.290 81 T C 0.292 174.923 174.700 -0.115 0.000 1.052 81 T CA -0.796 61.238 62.100 -0.110 0.000 1.017 81 T CB 1.039 69.865 68.868 -0.070 0.000 1.137 81 T HN 0.779 nan 8.240 nan 0.000 0.511 82 C N -0.725 118.499 119.300 -0.127 0.000 3.277 82 C HA 1.046 5.506 4.460 0.000 0.000 0.367 82 C C 1.519 176.348 174.990 -0.268 0.000 1.949 82 C CA 0.191 59.106 59.018 -0.173 0.000 1.428 82 C CB 0.541 28.206 27.740 -0.125 0.000 2.409 82 C HN 1.974 nan 8.230 nan 0.000 0.460 83 G N 0.974 109.412 108.800 -0.602 0.000 2.574 83 G HA2 -0.146 3.814 3.960 0.000 0.000 0.286 83 G HA3 -0.146 3.814 3.960 0.000 0.000 0.286 83 G C 0.516 175.136 174.900 -0.467 0.000 1.212 83 G CA 1.663 46.321 45.100 -0.736 0.000 0.979 83 G HN 2.311 nan 8.290 nan 0.000 0.557 84 T N -2.024 112.358 114.554 -0.287 0.000 3.134 84 T HA 0.475 4.825 4.350 0.000 0.000 0.260 84 T C 0.855 175.452 174.700 -0.171 0.000 1.027 84 T CA 1.078 63.037 62.100 -0.234 0.000 0.913 84 T CB 0.013 68.794 68.868 -0.145 0.000 1.046 84 T HN 0.853 nan 8.240 nan 0.000 0.553 85 T N 3.478 117.937 114.554 -0.159 0.000 2.905 85 T HA 0.148 4.498 4.350 0.000 0.000 0.299 85 T C 0.465 175.072 174.700 -0.155 0.000 1.024 85 T CA 0.072 62.105 62.100 -0.112 0.000 1.151 85 T CB 0.095 68.910 68.868 -0.089 0.000 0.987 85 T HN 0.376 nan 8.240 nan 0.000 0.535 86 L N 4.998 126.180 121.223 -0.069 0.000 2.423 86 L HA 0.140 4.480 4.340 0.000 0.000 0.249 86 L C 1.642 178.538 176.870 0.043 0.000 1.276 86 L CA -0.406 54.435 54.840 0.002 0.000 1.199 86 L CB -0.285 41.795 42.059 0.035 0.000 1.407 86 L HN 0.567 nan 8.230 nan 0.000 0.410 87 L N 1.816 123.031 121.223 -0.013 0.000 2.021 87 L HA -0.253 4.087 4.340 0.000 0.000 0.215 87 L C 2.123 179.071 176.870 0.130 0.000 1.074 87 L CA 2.036 56.923 54.840 0.079 0.000 0.760 87 L CB -0.282 41.832 42.059 0.091 0.000 0.889 87 L HN 0.491 nan 8.230 nan 0.000 0.433 88 L N -0.903 120.403 121.223 0.139 0.000 2.265 88 L HA -0.224 4.116 4.340 0.000 0.000 0.215 88 L C 2.380 179.236 176.870 -0.023 0.000 1.117 88 L CA 1.057 55.839 54.840 -0.096 0.000 0.782 88 L CB -0.574 41.132 42.059 -0.587 0.000 0.914 88 L HN 0.309 nan 8.230 nan 0.000 0.441 89 K N 0.006 120.380 120.400 -0.043 0.000 2.439 89 K HA -0.034 4.286 4.320 0.000 0.000 0.197 89 K C 1.803 178.474 176.600 0.119 0.000 1.041 89 K CA 0.904 57.236 56.287 0.075 0.000 0.970 89 K CB 0.019 32.542 32.500 0.038 0.000 0.773 89 K HN 0.268 nan 8.250 nan 0.000 0.479 90 A N 0.604 123.495 122.820 0.118 0.000 2.275 90 A HA 0.029 4.350 4.320 0.000 0.000 0.212 90 A C 1.734 179.406 177.584 0.147 0.000 1.201 90 A CA 0.061 52.175 52.037 0.128 0.000 0.843 90 A CB -0.044 19.043 19.000 0.144 0.000 0.873 90 A HN 0.155 nan 8.150 nan 0.000 0.492 91 L N -0.102 121.226 121.223 0.174 0.000 2.005 91 L HA -0.079 4.261 4.340 0.000 0.000 0.207 91 L C 2.305 179.254 176.870 0.132 0.000 1.072 91 L CA 2.062 57.022 54.840 0.199 0.000 0.744 91 L CB -0.692 41.517 42.059 0.250 0.000 0.895 91 L HN 0.141 nan 8.230 nan 0.000 0.433 92 V N 0.451 120.406 119.914 0.069 0.000 2.332 92 V HA -0.195 3.925 4.120 0.000 0.000 0.248 92 V C -0.073 176.039 176.094 0.029 0.000 1.055 92 V CA 2.243 64.548 62.300 0.009 0.000 1.038 92 V CB -1.797 29.998 31.823 -0.047 0.000 0.651 92 V HN 0.363 nan 8.190 nan 0.000 0.450 93 P HA -0.137 nan 4.420 nan 0.000 0.217 93 P C 1.888 179.191 177.300 0.005 0.000 1.150 93 P CA 1.078 64.190 63.100 0.019 0.000 0.832 93 P CB -0.043 31.676 31.700 0.032 0.000 0.787 94 L N -0.835 120.406 121.223 0.030 0.000 2.017 94 L HA -0.129 4.211 4.340 0.000 0.000 0.208 94 L C 2.065 178.954 176.870 0.031 0.000 1.073 94 L CA 1.816 56.648 54.840 -0.013 0.000 0.745 94 L CB -1.319 40.727 42.059 -0.022 0.000 0.894 94 L HN -0.131 nan 8.230 nan 0.000 0.432 95 L N -0.477 120.825 121.223 0.133 0.000 2.131 95 L HA -0.211 4.129 4.340 0.000 0.000 0.210 95 L C 2.602 179.520 176.870 0.080 0.000 1.092 95 L CA 1.478 56.438 54.840 0.199 0.000 0.759 95 L CB -0.690 41.495 42.059 0.209 0.000 0.903 95 L HN 0.299 nan 8.230 nan 0.000 0.435 96 K N 0.972 121.388 120.400 0.027 0.000 2.025 96 K HA -0.127 4.193 4.320 0.000 0.000 0.207 96 K C 2.004 178.587 176.600 -0.028 0.000 1.049 96 K CA 1.414 57.698 56.287 -0.006 0.000 0.933 96 K CB -0.299 32.191 32.500 -0.017 0.000 0.714 96 K HN 0.141 nan 8.250 nan 0.000 0.438 97 L N 0.059 121.251 121.223 -0.052 0.000 2.046 97 L HA -0.131 4.209 4.340 0.000 0.000 0.208 97 L C 2.476 179.312 176.870 -0.057 0.000 1.077 97 L CA 1.290 56.099 54.840 -0.053 0.000 0.747 97 L CB -0.664 41.243 42.059 -0.252 0.000 0.896 97 L HN 0.296 nan 8.230 nan 0.000 0.432 98 A N -0.031 122.700 122.820 -0.149 0.000 1.933 98 A HA -0.239 4.081 4.320 0.000 0.000 0.218 98 A C 2.431 179.958 177.584 -0.095 0.000 1.175 98 A CA 1.802 53.700 52.037 -0.231 0.000 0.628 98 A CB -0.498 18.066 19.000 -0.727 0.000 0.814 98 A HN 0.355 nan 8.150 nan 0.000 0.444 99 R N -0.538 119.938 120.500 -0.041 0.000 2.062 99 R HA -0.102 4.239 4.340 0.000 0.000 0.226 99 R C 1.444 177.693 176.300 -0.084 0.000 1.125 99 R CA 1.523 57.611 56.100 -0.021 0.000 0.966 99 R CB -0.247 30.063 30.300 0.016 0.000 0.861 99 R HN 0.393 nan 8.270 nan 0.000 0.433 100 D N -0.577 119.760 120.400 -0.106 0.000 2.117 100 D HA -0.169 4.471 4.640 0.000 0.000 0.197 100 D C 1.538 177.641 176.300 -0.327 0.000 0.987 100 D CA 1.480 55.346 54.000 -0.223 0.000 0.829 100 D CB -0.159 40.474 40.800 -0.279 0.000 0.961 100 D HN 0.334 nan 8.370 nan 0.000 0.460 101 Y N 0.160 120.362 120.300 -0.162 0.000 2.389 101 Y HA 0.107 4.657 4.550 0.000 0.000 0.292 101 Y C 2.446 178.230 175.900 -0.192 0.000 1.117 101 Y CA 0.659 58.660 58.100 -0.165 0.000 1.195 101 Y CB 0.277 38.629 38.460 -0.179 0.000 1.076 101 Y HN -0.149 nan 8.280 nan 0.000 0.548 102 S N -1.587 114.047 115.700 -0.109 0.000 2.502 102 S HA 0.242 4.712 4.470 0.000 0.000 0.215 102 S C 1.631 175.893 174.600 -0.564 0.000 1.009 102 S CA 0.574 58.554 58.200 -0.366 0.000 0.908 102 S CB 0.371 63.284 63.200 -0.479 0.000 0.801 102 S HN 0.614 nan 8.310 nan 0.000 0.505 103 G N 1.468 110.064 108.800 -0.339 0.000 2.136 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 103 G C -0.210 174.588 174.900 -0.170 0.000 0.989 103 G CA -0.382 44.572 45.100 -0.242 0.000 0.682 103 G HN 0.386 nan 8.290 nan 0.000 0.522 104 F N 1.977 121.922 119.950 -0.008 0.000 2.438 104 F HA 0.430 4.957 4.527 0.000 0.000 0.360 104 F C 1.085 176.946 175.800 0.102 0.000 1.118 104 F CA -1.019 57.017 58.000 0.060 0.000 1.164 104 F CB 1.215 40.223 39.000 0.013 0.000 1.131 104 F HN 0.188 nan 8.300 nan 0.000 0.527 105 D N -0.662 119.925 120.400 0.311 0.000 2.431 105 D HA 0.132 4.772 4.640 0.000 0.000 0.213 105 D C 0.331 176.770 176.300 0.232 0.000 1.130 105 D CA 0.049 54.181 54.000 0.221 0.000 0.834 105 D CB 0.474 41.353 40.800 0.132 0.000 0.985 105 D HN 0.248 nan 8.370 nan 0.000 0.504 106 S N -0.557 115.313 115.700 0.284 0.000 2.588 106 S HA 0.691 5.161 4.470 0.000 0.000 0.275 106 S C -1.571 173.143 174.600 0.189 0.000 1.130 106 S CA -0.833 57.485 58.200 0.198 0.000 0.855 106 S CB 1.085 64.350 63.200 0.109 0.000 1.116 106 S HN 0.119 nan 8.310 nan 0.000 0.472 107 I N 3.048 123.657 120.570 0.065 0.000 2.406 107 I HA 0.366 4.536 4.170 0.000 0.000 0.290 107 I C 1.057 177.039 176.117 -0.226 0.000 0.999 107 I CA -0.379 60.897 61.300 -0.041 0.000 1.124 107 I CB 2.001 40.023 38.000 0.036 0.000 1.289 107 I HN 0.801 nan 8.210 nan 0.000 0.441 108 Q N 3.350 123.059 119.800 -0.152 0.000 2.165 108 Q HA 0.117 4.457 4.340 0.000 0.000 0.197 108 Q C -0.166 175.780 176.000 -0.090 0.000 0.952 108 Q CA 0.898 56.580 55.803 -0.203 0.000 0.848 108 Q CB 0.591 29.303 28.738 -0.045 0.000 0.931 108 Q HN 0.725 nan 8.270 nan 0.000 0.470 109 S N -0.624 115.132 115.700 0.093 0.000 2.536 109 S HA 0.530 5.000 4.470 0.000 0.000 0.271 109 S C -1.791 172.845 174.600 0.060 0.000 1.134 109 S CA -0.686 57.577 58.200 0.105 0.000 0.897 109 S CB 1.656 64.994 63.200 0.230 0.000 1.094 109 S HN 0.330 nan 8.310 nan 0.000 0.473 110 F N 2.808 122.454 119.950 -0.506 0.000 2.561 110 F HA 0.776 5.304 4.527 0.000 0.000 0.313 110 F C -2.236 173.117 175.800 -0.745 0.000 1.126 110 F CA -0.821 56.926 58.000 -0.421 0.000 0.918 110 F CB 0.933 39.715 39.000 -0.363 0.000 1.199 110 F HN 0.551 nan 8.300 nan 0.000 0.444 111 F N 6.617 126.192 119.950 -0.624 0.000 2.585 111 F HA 0.365 4.892 4.527 0.000 0.000 0.319 111 F C -1.605 173.927 175.800 -0.447 0.000 1.165 111 F CA -0.989 56.773 58.000 -0.396 0.000 0.949 111 F CB 1.562 40.371 39.000 -0.319 0.000 1.218 111 F HN 0.427 nan 8.300 nan 0.000 0.453 112 Y N 3.242 123.475 120.300 -0.111 0.000 2.331 112 Y HA 0.718 5.268 4.550 0.000 0.000 0.334 112 Y C -0.665 175.253 175.900 0.030 0.000 0.960 112 Y CA -0.852 57.236 58.100 -0.021 0.000 1.130 112 Y CB 1.577 40.118 38.460 0.135 0.000 1.164 112 Y HN 0.642 nan 8.280 nan 0.000 0.458 113 S N 6.136 121.378 115.700 -0.763 0.000 2.607 113 S HA 0.968 5.438 4.470 0.000 0.000 0.273 113 S C -1.353 172.802 174.600 -0.741 0.000 1.148 113 S CA -1.156 56.577 58.200 -0.778 0.000 0.833 113 S CB 2.803 65.682 63.200 -0.534 0.000 1.130 113 S HN 1.022 nan 8.310 nan 0.000 0.470 114 R N 0.010 120.054 120.500 -0.760 0.000 2.739 114 R HA 0.496 4.836 4.340 0.000 0.000 0.266 114 R C -1.644 174.429 176.300 -0.377 0.000 1.044 114 R CA -1.054 54.786 56.100 -0.433 0.000 0.885 114 R CB 1.038 31.072 30.300 -0.444 0.000 1.260 114 R HN 0.733 nan 8.270 nan 0.000 0.477 115 K N 1.541 121.902 120.400 -0.066 0.000 2.138 115 K HA 0.136 4.456 4.320 0.000 0.000 0.251 115 K C -0.217 176.260 176.600 -0.205 0.000 1.015 115 K CA -0.605 55.701 56.287 0.031 0.000 0.917 115 K CB 0.600 33.230 32.500 0.217 0.000 1.021 115 K HN 0.778 nan 8.250 nan 0.000 0.485 116 N N 1.774 120.385 118.700 -0.149 0.000 2.454 116 N HA -0.055 4.685 4.740 0.000 0.000 0.254 116 N C -0.728 174.740 175.510 -0.069 0.000 1.228 116 N CA 0.255 53.249 53.050 -0.093 0.000 0.900 116 N CB 0.154 38.631 38.487 -0.016 0.000 1.089 116 N HN 0.169 nan 8.380 nan 0.000 0.449 117 F N 0.802 120.788 119.950 0.059 0.000 2.389 117 F HA 0.234 4.761 4.527 0.000 0.000 0.337 117 F C 2.041 177.837 175.800 -0.008 0.000 1.112 117 F CA -0.846 57.150 58.000 -0.006 0.000 1.192 117 F CB 0.549 39.533 39.000 -0.026 0.000 1.185 117 F HN 0.414 nan 8.300 nan 0.000 0.552 118 M N 0.778 120.510 119.600 0.221 0.000 2.200 118 M HA -0.067 4.413 4.480 0.000 0.000 0.265 118 M C 0.270 176.518 176.300 -0.085 0.000 1.066 118 M CA 1.785 57.150 55.300 0.108 0.000 1.127 118 M CB -0.052 32.683 32.600 0.224 0.000 1.379 118 M HN 0.346 nan 8.290 nan 0.000 0.420 119 K N -0.537 119.747 120.400 -0.192 0.000 2.752 119 K HA 0.242 4.562 4.320 0.000 0.000 0.199 119 K C -2.252 174.185 176.600 -0.271 0.000 1.069 119 K CA -1.285 54.726 56.287 -0.459 0.000 1.033 119 K CB 1.359 33.119 32.500 -1.234 0.000 1.229 119 K HN -0.177 nan 8.250 nan 0.000 0.572 120 P HA -0.251 nan 4.420 nan 0.000 0.216 120 P C 1.372 178.693 177.300 0.034 0.000 1.150 120 P CA 1.368 64.522 63.100 0.091 0.000 0.843 120 P CB 0.246 32.035 31.700 0.148 0.000 0.787 121 S N -1.852 113.864 115.700 0.027 0.000 2.442 121 S HA -0.207 4.263 4.470 0.000 0.000 0.236 121 S C 1.748 176.431 174.600 0.140 0.000 1.007 121 S CA 0.962 59.213 58.200 0.084 0.000 0.965 121 S CB -1.629 61.627 63.200 0.093 0.000 0.773 121 S HN 0.381 nan 8.310 nan 0.000 0.504 122 H N 0.715 119.717 119.070 -0.113 0.000 2.529 122 H HA 0.166 4.722 4.556 0.000 0.000 0.277 122 H C 0.560 175.811 175.328 -0.128 0.000 0.999 122 H CA 0.267 56.245 56.048 -0.118 0.000 1.256 122 H CB 0.148 29.829 29.762 -0.135 0.000 1.402 122 H HN 0.448 nan 8.280 nan 0.000 0.566 123 Q N 0.906 120.689 119.800 -0.028 0.000 2.354 123 Q HA 0.249 4.589 4.340 0.000 0.000 0.244 123 Q C 0.558 176.561 176.000 0.005 0.000 0.969 123 Q CA -0.125 55.633 55.803 -0.074 0.000 0.885 123 Q CB 1.553 30.229 28.738 -0.105 0.000 1.241 123 Q HN 0.328 nan 8.270 nan 0.000 0.461 124 G N -0.004 108.807 108.800 0.018 0.000 2.537 124 G HA2 0.321 4.282 3.960 0.000 0.000 0.323 124 G HA3 0.321 4.282 3.960 0.000 0.000 0.323 124 G C -1.303 173.645 174.900 0.080 0.000 1.207 124 G CA -0.593 44.541 45.100 0.056 0.000 0.976 124 G HN 0.531 nan 8.290 nan 0.000 0.487 125 Y N 1.620 121.903 120.300 -0.028 0.000 2.712 125 Y HA 0.245 4.795 4.550 0.000 0.000 0.333 125 Y C -1.331 174.477 175.900 -0.153 0.000 1.225 125 Y CA -0.981 57.072 58.100 -0.080 0.000 1.499 125 Y CB 1.288 39.715 38.460 -0.055 0.000 1.288 125 Y HN 0.272 nan 8.280 nan 0.000 0.575 126 P HA 0.082 nan 4.420 nan 0.000 0.254 126 P C -0.583 176.208 177.300 -0.847 0.000 1.620 126 P CA 0.564 62.819 63.100 -1.409 0.000 1.050 126 P CB 0.105 30.649 31.700 -1.927 0.000 1.539 127 H N -0.135 118.765 119.070 -0.282 0.000 2.488 127 H HA 0.305 4.861 4.556 0.000 0.000 0.294 127 H C 1.336 176.688 175.328 0.040 0.000 1.088 127 H CA -0.192 55.812 56.048 -0.073 0.000 1.086 127 H CB 0.383 30.143 29.762 -0.004 0.000 1.569 127 H HN 0.180 nan 8.280 nan 0.000 0.548 128 R N 1.104 121.650 120.500 0.077 0.000 2.189 128 R HA -0.044 4.296 4.340 0.000 0.000 0.218 128 R C -0.151 176.216 176.300 0.112 0.000 1.074 128 R CA 0.781 56.941 56.100 0.099 0.000 0.991 128 R CB 0.153 30.500 30.300 0.079 0.000 0.883 128 R HN 0.472 nan 8.270 nan 0.000 0.457 129 N N -3.488 115.264 118.700 0.087 0.000 3.322 129 N HA -0.058 4.682 4.740 0.000 0.000 0.233 129 N C -0.322 175.200 175.510 0.020 0.000 1.399 129 N CA -0.710 52.376 53.050 0.060 0.000 0.894 129 N CB -0.130 38.380 38.487 0.038 0.000 1.440 129 N HN -0.266 nan 8.380 nan 0.000 0.503 130 F N 0.546 120.320 119.950 -0.292 0.000 2.171 130 F HA -0.061 4.466 4.527 0.000 0.000 0.300 130 F C 2.342 178.026 175.800 -0.193 0.000 1.090 130 F CA 1.772 59.543 58.000 -0.382 0.000 1.293 130 F CB -0.190 38.278 39.000 -0.887 0.000 1.013 130 F HN 0.787 nan 8.300 nan 0.000 0.486 131 Q N 0.791 120.480 119.800 -0.185 0.000 2.124 131 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 131 Q C 2.206 178.094 176.000 -0.187 0.000 0.977 131 Q CA 2.183 57.861 55.803 -0.208 0.000 0.850 131 Q CB -0.522 28.163 28.738 -0.089 0.000 0.901 131 Q HN 0.627 nan 8.270 nan 0.000 0.429 132 E N -0.359 119.763 120.200 -0.130 0.000 2.106 132 E HA -0.196 4.154 4.350 0.000 0.000 0.192 132 E C 1.623 178.101 176.600 -0.203 0.000 0.984 132 E CA 1.151 57.486 56.400 -0.108 0.000 0.806 132 E CB 0.012 29.673 29.700 -0.066 0.000 0.750 132 E HN 0.525 nan 8.360 nan 0.000 0.458 133 E N 0.268 120.308 120.200 -0.267 0.000 2.106 133 E HA -0.164 4.186 4.350 0.000 0.000 0.192 133 E C 2.146 178.535 176.600 -0.351 0.000 0.984 133 E CA 1.078 57.275 56.400 -0.338 0.000 0.806 133 E CB -0.034 29.577 29.700 -0.148 0.000 0.750 133 E HN 0.373 nan 8.360 nan 0.000 0.458 134 I N 1.290 121.606 120.570 -0.425 0.000 2.179 134 I HA -0.276 3.894 4.170 0.000 0.000 0.242 134 I C 2.190 178.206 176.117 -0.169 0.000 1.088 134 I CA 1.335 62.445 61.300 -0.317 0.000 1.357 134 I CB -0.243 37.543 38.000 -0.357 0.000 1.051 134 I HN 0.097 nan 8.210 nan 0.000 0.409 135 E N 0.265 120.382 120.200 -0.139 0.000 2.110 135 E HA -0.246 4.104 4.350 0.000 0.000 0.193 135 E C 2.055 178.608 176.600 -0.078 0.000 0.988 135 E CA 1.273 57.626 56.400 -0.079 0.000 0.804 135 E CB -0.174 29.501 29.700 -0.043 0.000 0.745 135 E HN 0.430 nan 8.360 nan 0.000 0.458 136 F N 1.195 120.992 119.950 -0.255 0.000 2.113 136 F HA -0.141 4.386 4.527 0.000 0.000 0.297 136 F C 1.902 177.512 175.800 -0.317 0.000 1.103 136 F CA 1.202 59.030 58.000 -0.286 0.000 1.248 136 F CB 0.023 38.765 39.000 -0.430 0.000 0.999 136 F HN -0.095 nan 8.300 nan 0.000 0.475 137 L N 0.096 121.191 121.223 -0.213 0.000 2.141 137 L HA -0.203 4.137 4.340 0.000 0.000 0.209 137 L C 1.987 178.712 176.870 -0.241 0.000 1.094 137 L CA 0.850 55.468 54.840 -0.371 0.000 0.763 137 L CB -0.769 40.756 42.059 -0.890 0.000 0.908 137 L HN 0.119 nan 8.230 nan 0.000 0.437 138 N N 0.336 118.959 118.700 -0.128 0.000 2.364 138 N HA -0.120 4.620 4.740 0.000 0.000 0.183 138 N C 1.724 177.154 175.510 -0.132 0.000 1.022 138 N CA 1.266 54.301 53.050 -0.024 0.000 0.883 138 N CB -0.128 38.355 38.487 -0.006 0.000 0.965 138 N HN 0.296 nan 8.380 nan 0.000 0.438 139 A N -0.161 122.512 122.820 -0.246 0.000 2.167 139 A HA 0.104 4.425 4.320 0.000 0.000 0.214 139 A C 2.053 179.418 177.584 -0.365 0.000 1.151 139 A CA 0.478 52.343 52.037 -0.286 0.000 0.735 139 A CB -0.157 18.638 19.000 -0.343 0.000 0.802 139 A HN 0.202 nan 8.150 nan 0.000 0.467 140 I N -2.397 117.879 120.570 -0.490 0.000 3.039 140 I HA 0.168 4.338 4.170 0.000 0.000 0.270 140 I C -0.253 175.411 176.117 -0.756 0.000 1.150 140 I CA 0.324 61.186 61.300 -0.730 0.000 1.448 140 I CB 0.219 37.565 38.000 -1.089 0.000 1.197 140 I HN 0.155 nan 8.210 nan 0.000 0.450 141 F N 1.260 121.104 119.950 -0.176 0.000 2.532 141 F HA 0.394 4.921 4.527 0.000 0.000 0.321 141 F C -1.783 173.956 175.800 -0.102 0.000 1.089 141 F CA -2.286 55.629 58.000 -0.141 0.000 0.926 141 F CB 0.605 39.498 39.000 -0.178 0.000 1.168 141 F HN -0.245 nan 8.300 nan 0.000 0.459 142 P HA 0.022 nan 4.420 nan 0.000 0.252 142 P C -0.165 177.117 177.300 -0.031 0.000 1.218 142 P CA 0.605 63.713 63.100 0.014 0.000 0.807 142 P CB 0.349 32.052 31.700 0.004 0.000 1.072 143 N N 0.108 118.761 118.700 -0.078 0.000 2.535 143 N HA 0.165 4.905 4.740 0.000 0.000 0.294 143 N C 0.376 175.712 175.510 -0.291 0.000 1.408 143 N CA -0.482 52.448 53.050 -0.199 0.000 0.927 143 N CB -0.242 38.061 38.487 -0.306 0.000 1.276 143 N HN -0.159 nan 8.380 nan 0.000 0.505 144 G N -0.296 108.371 108.800 -0.223 0.000 2.467 144 G HA2 0.572 4.532 3.960 0.000 0.000 0.257 144 G HA3 0.572 4.532 3.960 0.000 0.000 0.257 144 G C -0.808 173.753 174.900 -0.565 0.000 1.227 144 G CA -0.461 44.333 45.100 -0.509 0.000 0.835 144 G HN 0.485 nan 8.290 nan 0.000 0.556 145 A N 0.714 123.101 122.820 -0.723 0.000 2.357 145 A HA 0.798 5.118 4.320 0.000 0.000 0.295 145 A C 0.009 177.244 177.584 -0.581 0.000 1.121 145 A CA -0.092 51.646 52.037 -0.499 0.000 0.742 145 A CB 1.238 20.123 19.000 -0.192 0.000 1.181 145 A HN 1.721 nan 8.150 nan 0.000 0.454 146 A N 2.058 124.531 122.820 -0.579 0.000 2.324 146 A HA 0.878 5.198 4.320 0.000 0.000 0.330 146 A C -1.158 176.188 177.584 -0.397 0.000 1.165 146 A CA -0.336 51.553 52.037 -0.246 0.000 0.813 146 A CB 0.557 19.510 19.000 -0.078 0.000 1.197 146 A HN 0.839 nan 8.150 nan 0.000 0.484 147 Y N -0.495 119.956 120.300 0.253 0.000 2.562 147 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 147 Y C -0.161 175.823 175.900 0.140 0.000 1.045 147 Y CA -0.721 57.489 58.100 0.184 0.000 1.028 147 Y CB 2.176 40.728 38.460 0.154 0.000 1.297 147 Y HN 0.780 nan 8.280 nan 0.000 0.463 148 C N 5.245 124.694 119.300 0.249 0.000 2.322 148 C HA 0.691 5.151 4.460 0.000 0.000 0.324 148 C C -1.091 173.872 174.990 -0.046 0.000 1.249 148 C CA -0.803 58.233 59.018 0.028 0.000 1.453 148 C CB -0.838 26.958 27.740 0.094 0.000 2.145 148 C HN 0.694 nan 8.230 nan 0.000 0.466 149 M N 5.350 124.843 119.600 -0.179 0.000 2.209 149 M HA 0.570 5.050 4.480 0.000 0.000 0.355 149 M C 0.757 176.612 176.300 -0.741 0.000 1.171 149 M CA 0.717 55.828 55.300 -0.315 0.000 1.069 149 M CB 0.565 33.042 32.600 -0.206 0.000 1.622 149 M HN 1.210 nan 8.290 nan 0.000 0.459 150 G N 2.947 111.454 108.800 -0.489 0.000 2.660 150 G HA2 -0.178 3.782 3.960 0.000 0.000 0.247 150 G HA3 -0.178 3.782 3.960 0.000 0.000 0.247 150 G C -0.614 174.211 174.900 -0.125 0.000 1.328 150 G CA -0.892 44.032 45.100 -0.294 0.000 0.884 150 G HN 0.763 nan 8.290 nan 0.000 0.531 151 R N 0.353 120.836 120.500 -0.027 0.000 2.399 151 R HA 0.352 4.692 4.340 0.000 0.000 0.324 151 R C 2.142 178.419 176.300 -0.038 0.000 1.030 151 R CA 0.153 56.246 56.100 -0.012 0.000 0.984 151 R CB -0.134 30.179 30.300 0.022 0.000 0.961 151 R HN 0.532 nan 8.270 nan 0.000 0.433 152 M N 2.375 121.957 119.600 -0.030 0.000 2.149 152 M HA -0.225 4.256 4.480 0.000 0.000 0.261 152 M C 1.403 177.713 176.300 0.017 0.000 1.064 152 M CA 1.659 56.952 55.300 -0.013 0.000 1.102 152 M CB -0.232 32.387 32.600 0.030 0.000 1.369 152 M HN 0.555 nan 8.290 nan 0.000 0.408 153 N N -0.612 118.102 118.700 0.023 0.000 2.362 153 N HA 0.049 4.789 4.740 0.000 0.000 0.204 153 N C 0.149 175.679 175.510 0.034 0.000 1.166 153 N CA 0.198 53.268 53.050 0.034 0.000 0.831 153 N CB 0.492 38.998 38.487 0.033 0.000 1.008 153 N HN 0.172 nan 8.380 nan 0.000 0.472 154 S N -0.287 115.430 115.700 0.028 0.000 3.888 154 S HA 0.211 4.681 4.470 0.000 0.000 0.307 154 S C -1.727 172.897 174.600 0.040 0.000 1.122 154 S CA -0.626 57.598 58.200 0.040 0.000 1.197 154 S CB -0.083 63.142 63.200 0.042 0.000 1.533 154 S HN 0.111 nan 8.310 nan 0.000 0.696 155 D N 1.373 121.814 120.400 0.069 0.000 2.346 155 D HA 0.426 5.066 4.640 0.000 0.000 0.260 155 D C 0.043 176.405 176.300 0.103 0.000 1.252 155 D CA 0.267 54.329 54.000 0.103 0.000 0.895 155 D CB 0.030 40.914 40.800 0.140 0.000 1.097 155 D HN 0.703 nan 8.370 nan 0.000 0.489 156 C N 1.523 120.813 119.300 -0.017 0.000 3.259 156 C HA 0.832 5.292 4.460 0.000 0.000 0.328 156 C C -1.472 173.367 174.990 -0.252 0.000 1.425 156 C CA -1.250 57.631 59.018 -0.228 0.000 1.465 156 C CB 0.540 28.045 27.740 -0.391 0.000 1.890 156 C HN 0.763 nan 8.230 nan 0.000 0.450 157 W N 0.863 121.725 121.300 -0.731 0.000 3.097 157 W HA 0.681 5.341 4.660 0.000 0.000 0.335 157 W C -2.085 174.029 176.519 -0.675 0.000 1.114 157 W CA -0.505 56.505 57.345 -0.558 0.000 1.231 157 W CB 1.215 30.544 29.460 -0.219 0.000 1.388 157 W HN 0.766 nan 8.180 nan 0.000 0.485 158 Y N 5.984 125.709 120.300 -0.958 0.000 2.361 158 Y HA 0.693 5.243 4.550 0.000 0.000 0.332 158 Y C -0.394 174.702 175.900 -1.341 0.000 1.101 158 Y CA -1.074 56.302 58.100 -1.207 0.000 1.137 158 Y CB 1.610 39.028 38.460 -1.736 0.000 1.207 158 Y HN 0.316 nan 8.280 nan 0.000 0.463 159 L N 3.812 124.689 121.223 -0.577 0.000 2.464 159 L HA 0.502 4.842 4.340 0.000 0.000 0.266 159 L C -2.202 174.857 176.870 0.314 0.000 0.965 159 L CA -1.011 53.652 54.840 -0.294 0.000 0.833 159 L CB 1.556 43.400 42.059 -0.359 0.000 1.296 159 L HN 0.614 nan 8.230 nan 0.000 0.405 160 Y N 3.734 124.198 120.300 0.272 0.000 2.331 160 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 160 Y C -0.444 175.592 175.900 0.228 0.000 0.960 160 Y CA -0.070 58.225 58.100 0.325 0.000 1.130 160 Y CB 1.681 40.394 38.460 0.423 0.000 1.164 160 Y HN 0.788 nan 8.280 nan 0.000 0.458 161 T N 5.671 120.200 114.554 -0.041 0.000 2.864 161 T HA 0.595 4.945 4.350 0.000 0.000 0.289 161 T C -1.512 173.012 174.700 -0.292 0.000 1.082 161 T CA -0.704 61.334 62.100 -0.102 0.000 1.009 161 T CB 0.915 69.603 68.868 -0.301 0.000 1.234 161 T HN 0.594 nan 8.240 nan 0.000 0.526 162 L N 2.475 123.500 121.223 -0.330 0.000 2.309 162 L HA 0.490 4.830 4.340 0.000 0.000 0.282 162 L C -0.625 175.930 176.870 -0.525 0.000 1.036 162 L CA -0.859 53.649 54.840 -0.553 0.000 0.806 162 L CB 1.534 43.123 42.059 -0.784 0.000 1.220 162 L HN 0.644 nan 8.230 nan 0.000 0.429 163 D N 2.738 122.823 120.400 -0.525 0.000 2.443 163 D HA 0.328 4.968 4.640 0.000 0.000 0.221 163 D C -0.974 175.095 176.300 -0.386 0.000 1.097 163 D CA -0.135 53.686 54.000 -0.298 0.000 0.865 163 D CB 0.371 41.078 40.800 -0.155 0.000 1.034 163 D HN 0.011 nan 8.370 nan 0.000 0.511 164 F N 4.141 124.082 119.950 -0.016 0.000 2.399 164 F HA 0.383 4.910 4.527 0.000 0.000 0.334 164 F C -0.789 175.019 175.800 0.013 0.000 1.097 164 F CA -1.649 56.346 58.000 -0.008 0.000 1.076 164 F CB 0.977 39.970 39.000 -0.012 0.000 1.162 164 F HN 0.255 nan 8.300 nan 0.000 0.495 165 P HA -0.061 nan 4.420 nan 0.000 0.206 165 P C -0.758 176.607 177.300 0.109 0.000 1.085 165 P CA 0.555 63.728 63.100 0.122 0.000 0.746 165 P CB 0.140 31.900 31.700 0.099 0.000 0.586 166 E N 0.304 120.554 120.200 0.083 0.000 2.180 166 E HA 0.250 4.600 4.350 0.000 0.000 0.283 166 E C -0.012 176.616 176.600 0.047 0.000 1.061 166 E CA -0.218 56.217 56.400 0.058 0.000 0.861 166 E CB 0.309 30.035 29.700 0.043 0.000 1.056 166 E HN 0.068 nan 8.360 nan 0.000 0.407 167 S N 3.019 118.742 115.700 0.039 0.000 2.448 167 S HA 0.050 4.520 4.470 0.000 0.000 0.279 167 S C 0.882 175.483 174.600 0.003 0.000 1.195 167 S CA -0.347 57.861 58.200 0.013 0.000 1.051 167 S CB 0.351 63.559 63.200 0.012 0.000 0.948 167 S HN 0.571 nan 8.310 nan 0.000 0.493 168 R N 4.014 124.510 120.500 -0.008 0.000 2.297 168 R HA 0.263 4.603 4.340 0.000 0.000 0.197 168 R C 0.212 176.509 176.300 -0.005 0.000 0.943 168 R CA 0.226 56.324 56.100 -0.002 0.000 1.038 168 R CB 0.282 30.582 30.300 -0.001 0.000 0.957 168 R HN 0.510 nan 8.270 nan 0.000 0.484 169 V N 0.997 120.902 119.914 -0.015 0.000 2.960 169 V HA 0.377 4.497 4.120 0.000 0.000 0.315 169 V C -0.787 175.292 176.094 -0.024 0.000 1.087 169 V CA -1.093 61.199 62.300 -0.014 0.000 0.982 169 V CB 2.068 33.882 31.823 -0.015 0.000 1.039 169 V HN -0.008 nan 8.190 nan 0.000 0.437 170 I N 4.751 125.310 120.570 -0.018 0.000 2.312 170 I HA 0.333 4.503 4.170 0.000 0.000 0.291 170 I C 0.563 176.654 176.117 -0.043 0.000 1.031 170 I CA 0.234 61.518 61.300 -0.028 0.000 1.293 170 I CB 1.232 39.225 38.000 -0.013 0.000 1.403 170 I HN 0.803 nan 8.210 nan 0.000 0.484 171 S N 7.089 122.742 115.700 -0.079 0.000 2.586 171 S HA 0.431 4.901 4.470 0.000 0.000 0.274 171 S C 0.022 174.564 174.600 -0.097 0.000 1.281 171 S CA -0.870 57.258 58.200 -0.120 0.000 1.035 171 S CB 1.771 64.847 63.200 -0.207 0.000 0.962 171 S HN 0.468 nan 8.310 nan 0.000 0.512 172 Q N 1.109 120.860 119.800 -0.082 0.000 2.382 172 Q HA 0.374 4.715 4.340 0.000 0.000 0.229 172 Q C -2.461 173.512 176.000 -0.044 0.000 1.006 172 Q CA -2.166 53.618 55.803 -0.031 0.000 0.916 172 Q CB -0.487 28.266 28.738 0.026 0.000 1.235 172 Q HN 0.477 nan 8.270 nan 0.000 0.512 173 P HA -0.025 nan 4.420 nan 0.000 0.261 173 P C -0.882 176.449 177.300 0.051 0.000 1.183 173 P CA 0.674 63.782 63.100 0.014 0.000 0.761 173 P CB 0.424 32.145 31.700 0.035 0.000 0.785 174 D N 1.732 122.171 120.400 0.065 0.000 2.736 174 D HA 0.423 5.063 4.640 0.000 0.000 0.223 174 D C -1.596 174.850 176.300 0.243 0.000 1.231 174 D CA -0.363 53.736 54.000 0.165 0.000 0.818 174 D CB 1.225 42.125 40.800 0.165 0.000 1.587 174 D HN 0.221 nan 8.370 nan 0.000 0.463 175 Q N 0.992 120.934 119.800 0.238 0.000 2.527 175 Q HA 0.553 4.893 4.340 0.000 0.000 0.280 175 Q C -1.689 174.377 176.000 0.110 0.000 0.977 175 Q CA -0.755 55.178 55.803 0.216 0.000 0.837 175 Q CB 1.302 30.162 28.738 0.203 0.000 1.454 175 Q HN 0.357 nan 8.270 nan 0.000 0.387 176 T N 1.877 116.468 114.554 0.061 0.000 2.991 176 T HA 0.548 4.898 4.350 0.000 0.000 0.303 176 T C -1.256 173.403 174.700 -0.068 0.000 1.015 176 T CA -0.564 61.523 62.100 -0.021 0.000 1.007 176 T CB 1.281 70.127 68.868 -0.037 0.000 1.034 176 T HN 0.559 nan 8.240 nan 0.000 0.446 177 L N 2.555 123.675 121.223 -0.171 0.000 2.341 177 L HA 0.780 5.120 4.340 0.000 0.000 0.278 177 L C -0.540 176.298 176.870 -0.053 0.000 1.005 177 L CA -0.306 54.408 54.840 -0.211 0.000 0.818 177 L CB 1.659 43.475 42.059 -0.405 0.000 1.259 177 L HN 0.699 nan 8.230 nan 0.000 0.418 178 E N 4.454 124.641 120.200 -0.021 0.000 2.248 178 E HA 0.580 4.930 4.350 0.000 0.000 0.267 178 E C -1.555 175.079 176.600 0.057 0.000 0.877 178 E CA -0.566 55.869 56.400 0.059 0.000 0.759 178 E CB 1.642 31.390 29.700 0.080 0.000 1.182 178 E HN 0.669 nan 8.360 nan 0.000 0.418 179 I N 5.660 126.310 120.570 0.133 0.000 2.439 179 I HA 0.270 4.440 4.170 0.000 0.000 0.283 179 I C -0.882 175.253 176.117 0.030 0.000 1.023 179 I CA -0.569 60.767 61.300 0.060 0.000 1.100 179 I CB 1.098 39.072 38.000 -0.044 0.000 1.238 179 I HN 0.344 nan 8.210 nan 0.000 0.445 180 L N 7.020 128.273 121.223 0.049 0.000 2.277 180 L HA 0.578 4.918 4.340 0.000 0.000 0.284 180 L C -0.432 176.419 176.870 -0.032 0.000 1.028 180 L CA -0.324 54.507 54.840 -0.016 0.000 0.835 180 L CB 1.057 43.224 42.059 0.180 0.000 1.215 180 L HN 0.551 nan 8.230 nan 0.000 0.425 181 M N 2.036 121.477 119.600 -0.264 0.000 2.404 181 M HA 0.534 5.014 4.480 0.000 0.000 0.338 181 M C -0.298 175.933 176.300 -0.115 0.000 1.150 181 M CA -0.056 55.165 55.300 -0.130 0.000 1.016 181 M CB 2.255 34.734 32.600 -0.202 0.000 1.672 181 M HN 0.466 nan 8.290 nan 0.000 0.448 182 S N 0.274 116.036 115.700 0.102 0.000 2.704 182 S HA 0.421 4.891 4.470 0.000 0.000 0.296 182 S C -0.825 173.880 174.600 0.175 0.000 1.138 182 S CA -1.006 57.306 58.200 0.186 0.000 0.875 182 S CB 1.584 64.942 63.200 0.263 0.000 1.151 182 S HN 0.778 nan 8.310 nan 0.000 0.500 183 E N 0.436 120.743 120.200 0.178 0.000 2.228 183 E HA -0.211 4.139 4.350 0.000 0.000 0.213 183 E C -1.024 175.664 176.600 0.147 0.000 1.282 183 E CA 0.070 56.564 56.400 0.156 0.000 0.707 183 E CB -1.570 28.223 29.700 0.156 0.000 1.150 183 E HN 0.291 nan 8.360 nan 0.000 0.362 184 L N 0.639 121.944 121.223 0.136 0.000 2.436 184 L HA 0.141 4.481 4.340 0.000 0.000 0.265 184 L C 1.124 178.075 176.870 0.134 0.000 1.168 184 L CA -0.097 54.827 54.840 0.141 0.000 0.815 184 L CB 0.337 42.479 42.059 0.139 0.000 1.109 184 L HN 0.106 nan 8.230 nan 0.000 0.462 185 D N 2.380 122.861 120.400 0.135 0.000 2.434 185 D HA -0.003 4.637 4.640 0.000 0.000 0.252 185 D C -1.718 174.649 176.300 0.110 0.000 1.185 185 D CA -1.107 52.956 54.000 0.106 0.000 0.886 185 D CB 1.510 42.365 40.800 0.093 0.000 1.148 185 D HN 0.250 nan 8.370 nan 0.000 0.483 186 P HA -0.157 nan 4.420 nan 0.000 0.216 186 P C 0.956 178.292 177.300 0.060 0.000 1.153 186 P CA 1.722 64.867 63.100 0.074 0.000 0.858 186 P CB 0.166 31.891 31.700 0.042 0.000 0.789 187 A N -0.894 121.949 122.820 0.038 0.000 1.972 187 A HA -0.142 4.178 4.320 0.000 0.000 0.219 187 A C 2.271 179.867 177.584 0.019 0.000 1.169 187 A CA 1.702 53.746 52.037 0.012 0.000 0.635 187 A CB -1.586 17.414 19.000 -0.000 0.000 0.810 187 A HN 0.056 nan 8.150 nan 0.000 0.446 188 V N -0.283 119.672 119.914 0.067 0.000 2.488 188 V HA -0.199 3.922 4.120 0.000 0.000 0.246 188 V C 2.541 178.748 176.094 0.189 0.000 1.046 188 V CA 1.642 64.002 62.300 0.100 0.000 1.053 188 V CB -0.591 31.330 31.823 0.163 0.000 0.679 188 V HN 0.483 nan 8.190 nan 0.000 0.458 189 M N -0.019 119.738 119.600 0.262 0.000 2.296 189 M HA -0.132 4.348 4.480 0.000 0.000 0.265 189 M C 1.941 178.461 176.300 0.367 0.000 1.064 189 M CA 1.461 57.008 55.300 0.411 0.000 1.109 189 M CB -1.305 31.494 32.600 0.331 0.000 1.396 189 M HN 0.445 nan 8.290 nan 0.000 0.430 190 D N 0.468 120.963 120.400 0.158 0.000 2.221 190 D HA -0.192 4.448 4.640 0.000 0.000 0.204 190 D C 1.858 178.182 176.300 0.039 0.000 0.982 190 D CA 1.196 55.233 54.000 0.061 0.000 0.857 190 D CB 0.143 40.900 40.800 -0.071 0.000 0.934 190 D HN 0.467 nan 8.370 nan 0.000 0.475 191 Q N -1.118 118.569 119.800 -0.188 0.000 2.291 191 Q HA -0.107 4.234 4.340 0.000 0.000 0.206 191 Q C 0.632 176.321 176.000 -0.518 0.000 0.976 191 Q CA 0.670 56.190 55.803 -0.472 0.000 0.875 191 Q CB -0.064 28.142 28.738 -0.887 0.000 0.927 191 Q HN 0.427 nan 8.270 nan 0.000 0.450 192 F N -0.801 119.245 119.950 0.160 0.000 2.713 192 F HA 0.209 4.737 4.527 0.000 0.000 0.294 192 F C -0.387 175.474 175.800 0.101 0.000 1.152 192 F CA -0.403 57.669 58.000 0.122 0.000 1.385 192 F CB -0.013 39.039 39.000 0.086 0.000 0.981 192 F HN -0.094 nan 8.300 nan 0.000 0.514 193 Y N 0.102 120.475 120.300 0.122 0.000 2.377 193 Y HA 0.453 5.003 4.550 0.000 0.000 0.339 193 Y C 0.491 176.432 175.900 0.068 0.000 1.011 193 Y CA -1.566 56.595 58.100 0.103 0.000 1.093 193 Y CB 1.138 39.634 38.460 0.061 0.000 1.201 193 Y HN -0.078 nan 8.280 nan 0.000 0.455 194 M N 4.330 124.041 119.600 0.185 0.000 2.260 194 M HA 0.088 4.568 4.480 0.000 0.000 0.348 194 M C -0.649 175.713 176.300 0.104 0.000 1.342 194 M CA 1.114 56.484 55.300 0.117 0.000 1.040 194 M CB 0.187 32.835 32.600 0.081 0.000 1.810 194 M HN 0.523 nan 8.290 nan 0.000 0.453 195 K N 1.991 122.429 120.400 0.065 0.000 2.427 195 K HA 0.302 4.622 4.320 0.000 0.000 0.252 195 K C -1.365 175.249 176.600 0.024 0.000 0.931 195 K CA -1.024 55.287 56.287 0.041 0.000 0.793 195 K CB 1.771 34.286 32.500 0.025 0.000 1.211 195 K HN 0.519 nan 8.250 nan 0.000 0.426 196 D N 1.097 121.507 120.400 0.018 0.000 2.487 196 D HA 0.042 4.682 4.640 0.000 0.000 0.243 196 D C 1.228 177.531 176.300 0.005 0.000 1.154 196 D CA 1.678 55.685 54.000 0.010 0.000 0.876 196 D CB 1.083 41.888 40.800 0.008 0.000 1.161 196 D HN 0.868 nan 8.370 nan 0.000 0.478 197 G N 1.554 110.356 108.800 0.003 0.000 2.199 197 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 197 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 197 G C 0.279 175.178 174.900 -0.001 0.000 0.982 197 G CA 0.132 45.232 45.100 -0.000 0.000 0.632 197 G HN 0.506 nan 8.290 nan 0.000 0.529 198 V N 2.608 122.524 119.914 0.003 0.000 2.347 198 V HA 0.645 4.765 4.120 0.000 0.000 0.280 198 V C 0.920 177.021 176.094 0.012 0.000 1.021 198 V CA 0.038 62.341 62.300 0.004 0.000 0.847 198 V CB 1.146 32.969 31.823 -0.000 0.000 0.990 198 V HN 0.698 nan 8.190 nan 0.000 0.444 199 T N 2.220 116.781 114.554 0.012 0.000 2.881 199 T HA 0.592 4.942 4.350 0.000 0.000 0.278 199 T C 1.389 176.115 174.700 0.043 0.000 0.982 199 T CA 0.073 62.182 62.100 0.015 0.000 0.989 199 T CB 1.766 70.637 68.868 0.006 0.000 1.058 199 T HN 0.661 nan 8.240 nan 0.000 0.529 200 A N 0.426 123.272 122.820 0.044 0.000 1.933 200 A HA -0.046 4.274 4.320 0.000 0.000 0.218 200 A C 2.330 179.996 177.584 0.136 0.000 1.175 200 A CA 1.861 53.964 52.037 0.109 0.000 0.628 200 A CB -0.931 18.076 19.000 0.012 0.000 0.814 200 A HN 0.965 nan 8.150 nan 0.000 0.444 201 K N -0.432 120.007 120.400 0.065 0.000 2.057 201 K HA -0.195 4.125 4.320 0.000 0.000 0.207 201 K C 1.295 177.932 176.600 0.063 0.000 1.049 201 K CA 1.642 57.965 56.287 0.060 0.000 0.931 201 K CB -0.214 32.302 32.500 0.026 0.000 0.714 201 K HN 0.389 nan 8.250 nan 0.000 0.440 202 D N 0.406 120.832 120.400 0.043 0.000 2.104 202 D HA -0.153 4.487 4.640 0.000 0.000 0.194 202 D C 2.003 178.315 176.300 0.021 0.000 0.994 202 D CA 1.202 55.216 54.000 0.024 0.000 0.830 202 D CB -0.289 40.516 40.800 0.008 0.000 0.959 202 D HN 0.051 nan 8.370 nan 0.000 0.452 203 V N 1.160 121.097 119.914 0.039 0.000 2.343 203 V HA -0.238 3.882 4.120 0.000 0.000 0.247 203 V C 2.531 178.643 176.094 0.029 0.000 1.051 203 V CA 1.966 64.265 62.300 -0.001 0.000 1.036 203 V CB -0.913 30.935 31.823 0.042 0.000 0.654 203 V HN 0.221 nan 8.190 nan 0.000 0.451 204 T N -0.405 114.235 114.554 0.143 0.000 2.720 204 T HA -0.256 4.094 4.350 0.000 0.000 0.268 204 T C 2.025 176.787 174.700 0.103 0.000 1.037 204 T CA 1.982 64.188 62.100 0.177 0.000 1.144 204 T CB -0.230 68.777 68.868 0.232 0.000 0.864 204 T HN 0.437 nan 8.240 nan 0.000 0.444 205 R N 0.770 121.310 120.500 0.068 0.000 2.057 205 R HA -0.060 4.280 4.340 0.000 0.000 0.229 205 R C 2.289 178.592 176.300 0.005 0.000 1.136 205 R CA 1.151 57.275 56.100 0.041 0.000 0.952 205 R CB -0.040 30.279 30.300 0.031 0.000 0.848 205 R HN 0.205 nan 8.270 nan 0.000 0.430 206 E N 0.675 120.864 120.200 -0.019 0.000 2.204 206 E HA -0.125 4.225 4.350 0.000 0.000 0.195 206 E C 1.876 178.428 176.600 -0.080 0.000 0.990 206 E CA 1.562 57.931 56.400 -0.051 0.000 0.821 206 E CB -0.084 29.578 29.700 -0.064 0.000 0.750 206 E HN 0.471 nan 8.360 nan 0.000 0.477 207 S N -0.984 114.662 115.700 -0.089 0.000 2.489 207 S HA 0.110 4.580 4.470 0.000 0.000 0.228 207 S C 1.695 176.232 174.600 -0.105 0.000 0.995 207 S CA 0.880 59.010 58.200 -0.116 0.000 0.934 207 S CB 0.208 63.358 63.200 -0.083 0.000 0.771 207 S HN 0.315 nan 8.310 nan 0.000 0.522 208 G N 1.008 109.772 108.800 -0.060 0.000 2.176 208 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 208 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 208 G C 0.619 175.506 174.900 -0.022 0.000 0.986 208 G CA 0.223 45.286 45.100 -0.061 0.000 0.643 208 G HN 0.515 nan 8.290 nan 0.000 0.522 209 I N 0.168 120.759 120.570 0.034 0.000 2.226 209 I HA -0.145 4.025 4.170 0.000 0.000 0.245 209 I C 2.793 179.111 176.117 0.336 0.000 1.100 209 I CA 1.799 63.212 61.300 0.188 0.000 1.374 209 I CB -0.298 37.861 38.000 0.264 0.000 1.057 209 I HN 0.294 nan 8.210 nan 0.000 0.413 210 R N 0.924 121.576 120.500 0.254 0.000 2.117 210 R HA -0.220 4.120 4.340 0.000 0.000 0.243 210 R C 1.271 177.731 176.300 0.266 0.000 1.143 210 R CA 1.992 58.264 56.100 0.286 0.000 0.968 210 R CB -0.148 30.250 30.300 0.165 0.000 0.863 210 R HN 0.344 nan 8.270 nan 0.000 0.444 211 D N 0.178 120.659 120.400 0.135 0.000 2.349 211 D HA -0.026 4.614 4.640 0.000 0.000 0.224 211 D C 1.685 177.971 176.300 -0.024 0.000 1.029 211 D CA 0.242 54.273 54.000 0.052 0.000 0.879 211 D CB 0.120 40.926 40.800 0.009 0.000 0.906 211 D HN 0.292 nan 8.370 nan 0.000 0.528 212 L N -0.104 121.098 121.223 -0.034 0.000 2.042 212 L HA -0.061 4.279 4.340 0.000 0.000 0.210 212 L C 0.949 177.606 176.870 -0.356 0.000 1.076 212 L CA 1.095 55.817 54.840 -0.196 0.000 0.749 212 L CB 0.019 41.983 42.059 -0.159 0.000 0.893 212 L HN -0.038 nan 8.230 nan 0.000 0.432 213 I N -0.389 119.872 120.570 -0.515 0.000 2.641 213 I HA 0.251 4.421 4.170 0.000 0.000 0.275 213 I C -2.377 173.660 176.117 -0.133 0.000 1.129 213 I CA -1.824 59.175 61.300 -0.501 0.000 1.094 213 I CB 1.458 38.801 38.000 -1.094 0.000 1.232 213 I HN -0.205 nan 8.210 nan 0.000 0.503 214 P HA 0.072 nan 4.420 nan 0.000 0.268 214 P C 0.878 178.216 177.300 0.064 0.000 1.208 214 P CA 0.625 63.743 63.100 0.029 0.000 0.777 214 P CB 0.583 32.280 31.700 -0.004 0.000 0.875 215 G N 0.492 109.346 108.800 0.090 0.000 2.176 215 G HA2 -0.196 3.764 3.960 0.000 0.000 0.252 215 G HA3 -0.196 3.764 3.960 0.000 0.000 0.252 215 G C 0.057 175.039 174.900 0.137 0.000 1.024 215 G CA -0.033 45.122 45.100 0.092 0.000 0.755 215 G HN 0.547 nan 8.290 nan 0.000 0.507 216 S N -1.458 114.368 115.700 0.210 0.000 2.593 216 S HA 0.665 5.135 4.470 0.000 0.000 0.297 216 S C 0.155 174.857 174.600 0.171 0.000 1.112 216 S CA -0.260 58.100 58.200 0.267 0.000 1.043 216 S CB 2.600 66.139 63.200 0.565 0.000 1.054 216 S HN 1.092 nan 8.310 nan 0.000 0.516 217 V N 4.147 124.130 119.914 0.116 0.000 2.432 217 V HA 0.509 4.629 4.120 0.000 0.000 0.275 217 V C -0.834 175.254 176.094 -0.010 0.000 1.043 217 V CA -0.302 62.026 62.300 0.048 0.000 0.925 217 V CB 0.034 31.876 31.823 0.031 0.000 0.985 217 V HN 0.743 nan 8.190 nan 0.000 0.466 218 I N 5.820 126.366 120.570 -0.040 0.000 2.441 218 I HA 0.481 4.651 4.170 0.000 0.000 0.295 218 I C -0.931 175.115 176.117 -0.119 0.000 0.994 218 I CA -0.543 60.681 61.300 -0.127 0.000 1.144 218 I CB 2.013 39.947 38.000 -0.110 0.000 1.314 218 I HN 0.521 nan 8.210 nan 0.000 0.445 219 D N 5.359 125.657 120.400 -0.169 0.000 2.462 219 D HA 0.630 5.270 4.640 0.000 0.000 0.245 219 D C -0.999 175.175 176.300 -0.209 0.000 1.122 219 D CA -0.106 53.796 54.000 -0.163 0.000 0.864 219 D CB 1.598 42.296 40.800 -0.170 0.000 1.098 219 D HN 0.611 nan 8.370 nan 0.000 0.541 220 A N 2.592 125.295 122.820 -0.195 0.000 2.356 220 A HA 0.867 5.187 4.320 0.000 0.000 0.323 220 A C -0.464 176.936 177.584 -0.307 0.000 1.119 220 A CA -0.509 51.349 52.037 -0.298 0.000 0.790 220 A CB 1.641 20.528 19.000 -0.188 0.000 1.273 220 A HN 0.404 nan 8.150 nan 0.000 0.452 221 T N 2.354 116.628 114.554 -0.467 0.000 2.952 221 T HA 0.506 4.856 4.350 0.000 0.000 0.305 221 T C -0.720 173.640 174.700 -0.566 0.000 1.064 221 T CA -0.536 61.270 62.100 -0.490 0.000 1.008 221 T CB 1.212 69.729 68.868 -0.585 0.000 1.078 221 T HN 0.562 nan 8.240 nan 0.000 0.459 222 M N 2.683 122.020 119.600 -0.439 0.000 2.404 222 M HA 0.572 5.052 4.480 0.000 0.000 0.338 222 M C -1.115 174.884 176.300 -0.501 0.000 1.150 222 M CA -0.628 54.537 55.300 -0.225 0.000 1.016 222 M CB 1.024 33.620 32.600 -0.008 0.000 1.672 222 M HN 0.535 nan 8.290 nan 0.000 0.448 223 F N 1.185 121.148 119.950 0.022 0.000 2.483 223 F HA 0.375 4.902 4.527 0.000 0.000 0.329 223 F C 0.692 176.480 175.800 -0.020 0.000 1.064 223 F CA -0.849 57.140 58.000 -0.019 0.000 0.986 223 F CB 0.934 39.902 39.000 -0.053 0.000 1.218 223 F HN 0.482 nan 8.300 nan 0.000 0.484 224 N N 2.531 121.325 118.700 0.156 0.000 2.419 224 N HA 0.327 5.067 4.740 0.000 0.000 0.264 224 N C -1.581 173.965 175.510 0.059 0.000 1.031 224 N CA -1.728 51.371 53.050 0.082 0.000 0.951 224 N CB 0.936 39.458 38.487 0.059 0.000 1.101 224 N HN 0.328 nan 8.380 nan 0.000 0.488 225 P HA 0.202 nan 4.420 nan 0.000 0.251 225 P C -0.422 176.892 177.300 0.023 0.000 1.223 225 P CA -0.035 63.102 63.100 0.062 0.000 0.796 225 P CB 0.051 31.805 31.700 0.091 0.000 1.068 226 C N -2.873 116.389 119.300 -0.063 0.000 3.318 226 C HA 0.928 5.388 4.460 0.000 0.000 0.322 226 C C -0.154 174.816 174.990 -0.032 0.000 1.398 226 C CA -0.178 58.710 59.018 -0.216 0.000 1.339 226 C CB 1.382 28.593 27.740 -0.883 0.000 1.668 226 C HN 0.518 nan 8.230 nan 0.000 0.462 227 G N -0.087 108.746 108.800 0.055 0.000 2.592 227 G HA2 0.452 4.413 3.960 0.000 0.000 0.685 227 G HA3 0.452 4.413 3.960 0.000 0.000 0.685 227 G C -1.669 173.505 174.900 0.457 0.000 1.278 227 G CA -0.097 45.125 45.100 0.203 0.000 0.822 227 G HN 2.394 nan 8.290 nan 0.000 0.652 228 Y N 0.992 121.455 120.300 0.272 0.000 2.552 228 Y HA 0.764 5.314 4.550 0.000 0.000 0.337 228 Y C -0.154 175.863 175.900 0.195 0.000 1.094 228 Y CA 0.019 58.265 58.100 0.242 0.000 1.028 228 Y CB 2.155 40.715 38.460 0.167 0.000 1.321 228 Y HN 1.719 nan 8.280 nan 0.000 0.456 229 S N 5.249 120.701 115.700 -0.415 0.000 2.588 229 S HA 0.886 5.356 4.470 0.000 0.000 0.275 229 S C -1.201 172.947 174.600 -0.753 0.000 1.130 229 S CA -0.737 57.215 58.200 -0.414 0.000 0.855 229 S CB 2.213 65.433 63.200 0.035 0.000 1.116 229 S HN 1.122 nan 8.310 nan 0.000 0.472 230 M N 0.183 119.453 119.600 -0.550 0.000 2.534 230 M HA 0.705 5.185 4.480 0.000 0.000 0.280 230 M C -2.381 173.721 176.300 -0.330 0.000 1.217 230 M CA -0.499 54.551 55.300 -0.416 0.000 0.893 230 M CB 1.355 33.775 32.600 -0.301 0.000 1.730 230 M HN 0.481 nan 8.290 nan 0.000 0.483 231 N N 0.456 118.977 118.700 -0.298 0.000 2.258 231 N HA 0.872 5.613 4.740 0.000 0.000 0.299 231 N C -1.294 173.998 175.510 -0.363 0.000 1.047 231 N CA -0.249 52.685 53.050 -0.193 0.000 0.814 231 N CB 2.455 40.845 38.487 -0.162 0.000 1.413 231 N HN 1.084 nan 8.380 nan 0.000 0.478 232 G N 0.422 108.908 108.800 -0.523 0.000 2.571 232 G HA2 0.789 4.749 3.960 0.000 0.000 0.304 232 G HA3 0.789 4.749 3.960 0.000 0.000 0.304 232 G C -0.927 173.908 174.900 -0.108 0.000 1.314 232 G CA -0.428 44.248 45.100 -0.707 0.000 0.975 232 G HN 0.345 nan 8.290 nan 0.000 0.485 233 M N 0.677 120.343 119.600 0.111 0.000 2.470 233 M HA 0.443 4.923 4.480 0.000 0.000 0.285 233 M C -0.795 175.638 176.300 0.221 0.000 1.213 233 M CA -0.731 54.703 55.300 0.224 0.000 0.901 233 M CB 3.338 36.046 32.600 0.180 0.000 1.718 233 M HN 0.331 nan 8.290 nan 0.000 0.469 234 K N -0.113 120.409 120.400 0.204 0.000 2.281 234 K HA 0.519 4.839 4.320 0.000 0.000 0.242 234 K C 0.388 177.058 176.600 0.117 0.000 0.971 234 K CA -0.638 55.739 56.287 0.151 0.000 0.834 234 K CB 1.965 34.544 32.500 0.132 0.000 1.181 234 K HN 0.605 nan 8.250 nan 0.000 0.435 235 S N 1.232 116.988 115.700 0.093 0.000 2.419 235 S HA -0.167 4.303 4.470 0.000 0.000 0.235 235 S C 1.156 175.804 174.600 0.081 0.000 1.019 235 S CA 1.793 60.041 58.200 0.080 0.000 0.982 235 S CB -0.305 62.934 63.200 0.064 0.000 0.789 235 S HN 0.781 nan 8.310 nan 0.000 0.490 236 D N 0.377 120.825 120.400 0.080 0.000 2.363 236 D HA 0.140 4.780 4.640 0.000 0.000 0.226 236 D C 1.236 177.593 176.300 0.096 0.000 1.020 236 D CA 0.828 54.874 54.000 0.078 0.000 0.892 236 D CB -0.575 40.263 40.800 0.063 0.000 0.900 236 D HN 0.430 nan 8.370 nan 0.000 0.531 237 G N -0.808 108.059 108.800 0.112 0.000 2.179 237 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 237 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 237 G C 0.350 175.340 174.900 0.149 0.000 0.990 237 G CA 0.100 45.281 45.100 0.135 0.000 0.646 237 G HN 0.434 nan 8.290 nan 0.000 0.517 238 T N 1.423 116.049 114.554 0.119 0.000 2.901 238 T HA 0.517 4.867 4.350 0.000 0.000 0.301 238 T C -0.103 174.687 174.700 0.149 0.000 1.012 238 T CA 0.964 63.111 62.100 0.079 0.000 1.135 238 T CB 0.599 69.498 68.868 0.052 0.000 0.936 238 T HN 0.871 nan 8.240 nan 0.000 0.539 239 Y N 1.092 121.412 120.300 0.033 0.000 2.576 239 Y HA 0.839 5.389 4.550 0.000 0.000 0.346 239 Y C -1.517 174.431 175.900 0.080 0.000 1.018 239 Y CA -1.906 56.179 58.100 -0.026 0.000 1.050 239 Y CB 1.470 39.622 38.460 -0.514 0.000 1.280 239 Y HN 0.735 nan 8.280 nan 0.000 0.474 240 W N 0.959 122.165 121.300 -0.157 0.000 3.213 240 W HA 0.657 5.317 4.660 0.000 0.000 0.318 240 W C -2.273 174.248 176.519 0.003 0.000 1.248 240 W CA -1.145 56.033 57.345 -0.278 0.000 1.187 240 W CB 1.265 30.526 29.460 -0.332 0.000 1.403 240 W HN 0.920 nan 8.180 nan 0.000 0.556 241 T N 1.897 116.490 114.554 0.064 0.000 2.956 241 T HA 0.727 5.077 4.350 0.000 0.000 0.312 241 T C -1.687 173.003 174.700 -0.016 0.000 1.151 241 T CA -0.372 61.761 62.100 0.055 0.000 1.024 241 T CB 1.392 70.451 68.868 0.318 0.000 1.140 241 T HN 0.426 nan 8.240 nan 0.000 0.473 242 I N 4.337 124.843 120.570 -0.106 0.000 2.533 242 I HA 0.468 4.638 4.170 0.000 0.000 0.290 242 I C -0.716 175.221 176.117 -0.299 0.000 1.056 242 I CA -0.892 60.395 61.300 -0.021 0.000 1.057 242 I CB 2.043 40.183 38.000 0.233 0.000 1.240 242 I HN 0.608 nan 8.210 nan 0.000 0.423 243 H N 6.845 125.954 119.070 0.065 0.000 2.609 243 H HA 0.584 5.141 4.556 0.000 0.000 0.344 243 H C -0.991 174.349 175.328 0.019 0.000 1.040 243 H CA -0.496 55.597 56.048 0.074 0.000 1.216 243 H CB 2.620 32.439 29.762 0.096 0.000 1.529 243 H HN 0.356 nan 8.280 nan 0.000 0.519 244 I N 2.358 122.997 120.570 0.115 0.000 2.436 244 I HA 0.178 4.348 4.170 0.000 0.000 0.289 244 I C -0.088 176.084 176.117 0.092 0.000 1.010 244 I CA -0.466 60.824 61.300 -0.017 0.000 1.098 244 I CB 2.144 39.964 38.000 -0.301 0.000 1.266 244 I HN 0.397 nan 8.210 nan 0.000 0.434 245 T N 7.197 121.830 114.554 0.132 0.000 2.977 245 T HA 0.252 4.602 4.350 0.000 0.000 0.346 245 T C -1.717 173.052 174.700 0.115 0.000 1.140 245 T CA -1.079 61.129 62.100 0.180 0.000 1.040 245 T CB 1.268 70.350 68.868 0.357 0.000 1.046 245 T HN 0.471 nan 8.240 nan 0.000 0.494 246 P HA 0.017 nan 4.420 nan 0.000 0.229 246 P C 0.073 177.405 177.300 0.053 0.000 1.160 246 P CA 0.323 63.474 63.100 0.085 0.000 0.777 246 P CB 0.348 32.123 31.700 0.125 0.000 0.814 247 E N 2.409 122.528 120.200 -0.135 0.000 2.558 247 E HA -0.034 4.316 4.350 0.000 0.000 0.255 247 E C -1.197 175.216 176.600 -0.313 0.000 0.968 247 E CA -0.886 55.347 56.400 -0.278 0.000 0.939 247 E CB 0.002 29.246 29.700 -0.761 0.000 0.921 247 E HN 0.276 nan 8.360 nan 0.000 0.477 248 P HA -0.195 nan 4.420 nan 0.000 0.219 248 P C 0.225 177.490 177.300 -0.057 0.000 1.146 248 P CA 1.246 64.320 63.100 -0.042 0.000 0.808 248 P CB 0.388 32.098 31.700 0.016 0.000 0.779 249 E N -0.564 119.545 120.200 -0.152 0.000 2.347 249 E HA -0.052 4.298 4.350 0.000 0.000 0.196 249 E C 0.627 177.357 176.600 0.216 0.000 1.008 249 E CA 0.886 57.315 56.400 0.047 0.000 0.852 249 E CB -0.522 29.291 29.700 0.188 0.000 0.783 249 E HN 0.538 nan 8.360 nan 0.000 0.505 250 F N -1.902 118.145 119.950 0.160 0.000 2.438 250 F HA 0.347 4.874 4.527 0.000 0.000 0.381 250 F C -0.301 175.587 175.800 0.147 0.000 1.448 250 F CA -1.266 56.831 58.000 0.161 0.000 1.070 250 F CB -0.679 38.391 39.000 0.116 0.000 1.432 250 F HN -0.191 nan 8.300 nan 0.000 0.504 251 S N 0.727 116.498 115.700 0.119 0.000 2.558 251 S HA 0.378 4.848 4.470 0.000 0.000 0.288 251 S C -0.920 173.853 174.600 0.288 0.000 1.318 251 S CA 0.122 58.412 58.200 0.150 0.000 1.056 251 S CB 1.045 64.308 63.200 0.105 0.000 0.853 251 S HN 0.616 nan 8.310 nan 0.000 0.505 252 Y N 1.242 121.596 120.300 0.090 0.000 2.474 252 Y HA 0.517 5.067 4.550 0.000 0.000 0.326 252 Y C -1.741 174.154 175.900 -0.007 0.000 1.160 252 Y CA -0.883 57.261 58.100 0.072 0.000 1.056 252 Y CB 1.319 39.849 38.460 0.117 0.000 1.330 252 Y HN 0.711 nan 8.280 nan 0.000 0.447 253 V N 4.907 124.426 119.914 -0.659 0.000 2.686 253 V HA 0.626 4.746 4.120 0.000 0.000 0.306 253 V C -0.937 174.737 176.094 -0.701 0.000 1.065 253 V CA -0.506 61.428 62.300 -0.610 0.000 0.894 253 V CB 1.971 33.311 31.823 -0.806 0.000 1.004 253 V HN 0.812 nan 8.190 nan 0.000 0.424 254 S N 4.158 119.649 115.700 -0.349 0.000 2.503 254 S HA 0.870 5.340 4.470 0.000 0.000 0.301 254 S C -1.145 173.483 174.600 0.048 0.000 1.087 254 S CA -0.587 57.541 58.200 -0.120 0.000 1.042 254 S CB 2.007 65.286 63.200 0.132 0.000 1.043 254 S HN 0.753 nan 8.310 nan 0.000 0.489 255 F N 1.429 121.350 119.950 -0.049 0.000 2.547 255 F HA 0.676 5.203 4.527 0.000 0.000 0.316 255 F C -0.668 175.173 175.800 0.068 0.000 1.121 255 F CA -0.411 57.613 58.000 0.040 0.000 0.911 255 F CB 1.613 40.626 39.000 0.022 0.000 1.179 255 F HN 0.903 nan 8.300 nan 0.000 0.443 256 E N 4.306 124.218 120.200 -0.480 0.000 2.292 256 E HA 0.549 4.899 4.350 0.000 0.000 0.272 256 E C -1.809 174.467 176.600 -0.539 0.000 0.881 256 E CA -0.545 55.675 56.400 -0.300 0.000 0.754 256 E CB 2.382 32.079 29.700 -0.004 0.000 1.201 256 E HN 0.739 nan 8.360 nan 0.000 0.425 257 T N 1.504 115.785 114.554 -0.455 0.000 2.840 257 T HA 0.236 4.586 4.350 0.000 0.000 0.317 257 T C -0.895 173.486 174.700 -0.532 0.000 1.401 257 T CA -0.599 61.133 62.100 -0.614 0.000 1.028 257 T CB 0.883 69.515 68.868 -0.393 0.000 1.317 257 T HN 0.603 nan 8.240 nan 0.000 0.495 258 N N 2.849 121.129 118.700 -0.699 0.000 2.234 258 N HA 0.147 4.887 4.740 0.000 0.000 0.227 258 N C 0.163 175.605 175.510 -0.113 0.000 1.151 258 N CA -0.420 52.449 53.050 -0.303 0.000 0.865 258 N CB -0.293 38.083 38.487 -0.184 0.000 1.066 258 N HN 0.442 nan 8.380 nan 0.000 0.515 259 L N 1.521 122.677 121.223 -0.111 0.000 2.578 259 L HA 0.082 4.422 4.340 0.000 0.000 0.279 259 L C 0.362 177.305 176.870 0.122 0.000 1.227 259 L CA 0.246 55.082 54.840 -0.007 0.000 0.900 259 L CB 0.444 42.487 42.059 -0.027 0.000 1.144 259 L HN 0.159 nan 8.230 nan 0.000 0.496 260 S N 4.702 120.442 115.700 0.066 0.000 2.499 260 S HA 0.418 4.888 4.470 0.000 0.000 0.275 260 S C -0.477 174.085 174.600 -0.064 0.000 1.257 260 S CA -0.609 57.629 58.200 0.064 0.000 1.050 260 S CB 0.116 63.338 63.200 0.037 0.000 0.937 260 S HN 0.717 nan 8.310 nan 0.000 0.490 261 Q N 2.009 121.670 119.800 -0.233 0.000 2.416 261 Q HA 0.264 4.604 4.340 0.000 0.000 0.281 261 Q C 0.903 176.643 176.000 -0.434 0.000 1.067 261 Q CA -0.562 54.955 55.803 -0.477 0.000 0.809 261 Q CB 1.620 29.791 28.738 -0.945 0.000 1.418 261 Q HN 0.838 nan 8.270 nan 0.000 0.411 262 T N -2.549 111.827 114.554 -0.296 0.000 2.942 262 T HA 0.031 4.381 4.350 0.000 0.000 0.265 262 T C 0.886 175.456 174.700 -0.216 0.000 1.062 262 T CA 0.823 62.808 62.100 -0.191 0.000 1.139 262 T CB 0.199 68.992 68.868 -0.126 0.000 0.883 262 T HN 0.319 nan 8.240 nan 0.000 0.468 263 S N -0.831 114.681 115.700 -0.313 0.000 2.546 263 S HA 0.525 4.995 4.470 0.000 0.000 0.272 263 S C -0.990 173.378 174.600 -0.386 0.000 1.140 263 S CA -0.870 57.185 58.200 -0.241 0.000 0.920 263 S CB 1.128 64.250 63.200 -0.129 0.000 1.083 263 S HN 0.232 nan 8.310 nan 0.000 0.476 264 Y N 2.003 122.267 120.300 -0.061 0.000 2.457 264 Y HA 0.177 4.727 4.550 0.000 0.000 0.263 264 Y C 1.563 177.407 175.900 -0.094 0.000 1.164 264 Y CA -0.150 57.905 58.100 -0.075 0.000 1.274 264 Y CB 0.131 38.551 38.460 -0.067 0.000 1.097 264 Y HN 0.600 nan 8.280 nan 0.000 0.523 265 D N 0.406 120.805 120.400 -0.001 0.000 2.123 265 D HA -0.228 4.412 4.640 0.000 0.000 0.196 265 D C 1.791 178.046 176.300 -0.076 0.000 0.992 265 D CA 1.777 55.755 54.000 -0.037 0.000 0.833 265 D CB -0.263 40.514 40.800 -0.038 0.000 0.954 265 D HN 0.400 nan 8.370 nan 0.000 0.455 266 D N -0.313 120.033 120.400 -0.090 0.000 2.084 266 D HA -0.143 4.497 4.640 0.000 0.000 0.194 266 D C 2.002 178.225 176.300 -0.127 0.000 0.990 266 D CA 0.584 54.520 54.000 -0.106 0.000 0.826 266 D CB -0.166 40.567 40.800 -0.112 0.000 0.971 266 D HN 0.049 nan 8.370 nan 0.000 0.453 267 L N 0.396 121.549 121.223 -0.117 0.000 2.046 267 L HA -0.044 4.296 4.340 0.000 0.000 0.208 267 L C 2.160 178.895 176.870 -0.225 0.000 1.077 267 L CA 1.515 56.267 54.840 -0.148 0.000 0.747 267 L CB -0.566 41.462 42.059 -0.051 0.000 0.896 267 L HN 0.243 nan 8.230 nan 0.000 0.432 268 I N -0.810 119.653 120.570 -0.178 0.000 2.226 268 I HA -0.310 3.860 4.170 0.000 0.000 0.245 268 I C 2.731 178.655 176.117 -0.322 0.000 1.100 268 I CA 1.418 62.556 61.300 -0.270 0.000 1.374 268 I CB -0.393 37.489 38.000 -0.197 0.000 1.057 268 I HN 0.301 nan 8.210 nan 0.000 0.413 269 R N 1.423 121.784 120.500 -0.231 0.000 2.083 269 R HA -0.204 4.136 4.340 0.000 0.000 0.237 269 R C 2.292 178.469 176.300 -0.206 0.000 1.137 269 R CA 1.656 57.638 56.100 -0.196 0.000 0.951 269 R CB -0.038 30.184 30.300 -0.130 0.000 0.851 269 R HN 0.276 nan 8.270 nan 0.000 0.434 270 K N -0.381 119.890 120.400 -0.215 0.000 2.026 270 K HA -0.111 4.209 4.320 0.000 0.000 0.208 270 K C 2.028 178.464 176.600 -0.273 0.000 1.048 270 K CA 1.651 57.806 56.287 -0.219 0.000 0.929 270 K CB -0.086 32.284 32.500 -0.215 0.000 0.713 270 K HN 0.044 nan 8.250 nan 0.000 0.439 271 V N 1.461 121.159 119.914 -0.360 0.000 2.295 271 V HA -0.219 3.901 4.120 0.000 0.000 0.246 271 V C 2.361 178.303 176.094 -0.254 0.000 1.049 271 V CA 1.930 64.005 62.300 -0.374 0.000 1.024 271 V CB -0.509 30.947 31.823 -0.613 0.000 0.648 271 V HN 0.258 nan 8.190 nan 0.000 0.447 272 V N -1.690 118.013 119.914 -0.352 0.000 2.759 272 V HA -0.173 3.947 4.120 0.000 0.000 0.256 272 V C 2.047 178.062 176.094 -0.131 0.000 1.080 272 V CA 1.833 63.938 62.300 -0.325 0.000 1.101 272 V CB -0.839 30.618 31.823 -0.609 0.000 0.698 272 V HN 0.602 nan 8.190 nan 0.000 0.477 273 E N 0.558 120.670 120.200 -0.147 0.000 2.107 273 E HA -0.073 4.277 4.350 0.000 0.000 0.191 273 E C 2.298 178.811 176.600 -0.146 0.000 0.982 273 E CA 1.324 57.661 56.400 -0.105 0.000 0.809 273 E CB -0.102 29.531 29.700 -0.112 0.000 0.756 273 E HN 0.556 nan 8.360 nan 0.000 0.459 274 V N 0.355 120.113 119.914 -0.260 0.000 2.358 274 V HA -0.199 3.921 4.120 0.000 0.000 0.246 274 V C 1.557 177.368 176.094 -0.472 0.000 1.047 274 V CA 1.619 63.657 62.300 -0.437 0.000 1.035 274 V CB -0.277 31.125 31.823 -0.703 0.000 0.658 274 V HN 0.204 nan 8.190 nan 0.000 0.452 275 F N -0.570 119.354 119.950 -0.044 0.000 2.656 275 F HA 0.302 4.829 4.527 0.000 0.000 0.291 275 F C 1.198 177.006 175.800 0.013 0.000 1.122 275 F CA -0.457 57.538 58.000 -0.008 0.000 1.427 275 F CB -0.294 38.666 39.000 -0.066 0.000 1.125 275 F HN -0.019 nan 8.300 nan 0.000 0.583 276 K N 0.794 121.281 120.400 0.145 0.000 3.653 276 K HA -0.166 4.154 4.320 0.000 0.000 0.275 276 K C -2.732 173.984 176.600 0.192 0.000 0.962 276 K CA -0.044 56.332 56.287 0.148 0.000 0.773 276 K CB -1.658 30.902 32.500 0.101 0.000 1.463 276 K HN 0.194 nan 8.250 nan 0.000 0.450 277 P HA 0.039 nan 4.420 nan 0.000 0.277 277 P C 0.771 178.292 177.300 0.369 0.000 1.240 277 P CA -0.012 63.227 63.100 0.232 0.000 0.798 277 P CB 1.314 33.099 31.700 0.141 0.000 0.979 278 G N 1.679 110.655 108.800 0.292 0.000 2.551 278 G HA2 0.016 3.977 3.960 0.000 0.000 0.216 278 G HA3 0.016 3.977 3.960 0.000 0.000 0.216 278 G C 0.355 175.475 174.900 0.367 0.000 1.137 278 G CA 0.212 45.480 45.100 0.280 0.000 0.798 278 G HN 0.672 nan 8.290 nan 0.000 0.536 279 K N -1.187 119.435 120.400 0.370 0.000 2.568 279 K HA 0.619 4.939 4.320 0.000 0.000 0.273 279 K C -1.454 175.354 176.600 0.347 0.000 0.951 279 K CA -1.128 55.351 56.287 0.320 0.000 0.854 279 K CB 1.737 34.354 32.500 0.195 0.000 1.424 279 K HN 0.255 nan 8.250 nan 0.000 0.427 280 F N -1.446 118.532 119.950 0.047 0.000 2.770 280 F HA 0.671 5.198 4.527 0.000 0.000 0.313 280 F C -1.750 174.042 175.800 -0.015 0.000 1.154 280 F CA -1.107 56.880 58.000 -0.022 0.000 0.923 280 F CB 1.001 39.915 39.000 -0.143 0.000 1.301 280 F HN 0.428 nan 8.300 nan 0.000 0.449 281 V N -0.574 119.396 119.914 0.094 0.000 2.914 281 V HA 0.984 5.104 4.120 0.000 0.000 0.314 281 V C -0.693 175.377 176.094 -0.040 0.000 1.084 281 V CA -0.222 61.983 62.300 -0.157 0.000 0.963 281 V CB 1.346 33.082 31.823 -0.145 0.000 1.025 281 V HN 1.374 nan 8.190 nan 0.000 0.432 282 T N -0.252 114.150 114.554 -0.253 0.000 2.893 282 T HA 0.837 5.188 4.350 0.000 0.000 0.291 282 T C -0.275 174.191 174.700 -0.390 0.000 1.028 282 T CA -0.038 61.952 62.100 -0.183 0.000 0.995 282 T CB 1.642 70.467 68.868 -0.071 0.000 1.051 282 T HN 1.599 nan 8.240 nan 0.000 0.470 283 T N 0.716 115.062 114.554 -0.348 0.000 2.861 283 T HA 0.707 5.057 4.350 0.000 0.000 0.287 283 T C -1.124 173.327 174.700 -0.414 0.000 1.003 283 T CA -0.900 60.892 62.100 -0.514 0.000 0.977 283 T CB 1.529 70.060 68.868 -0.561 0.000 0.996 283 T HN 0.796 nan 8.240 nan 0.000 0.448 284 L N 2.849 123.680 121.223 -0.653 0.000 2.439 284 L HA 0.773 5.113 4.340 0.000 0.000 0.270 284 L C -2.076 174.611 176.870 -0.304 0.000 0.972 284 L CA -0.876 53.728 54.840 -0.393 0.000 0.836 284 L CB 1.402 43.224 42.059 -0.396 0.000 1.255 284 L HN 0.802 nan 8.230 nan 0.000 0.404 285 F N 4.493 124.417 119.950 -0.043 0.000 2.469 285 F HA 0.796 5.323 4.527 0.000 0.000 0.332 285 F C -0.258 175.644 175.800 0.171 0.000 1.103 285 F CA -0.666 57.416 58.000 0.136 0.000 0.979 285 F CB 2.239 41.219 39.000 -0.033 0.000 1.137 285 F HN 0.165 nan 8.300 nan 0.000 0.463 286 V N 3.511 123.715 119.914 0.484 0.000 2.668 286 V HA 0.298 4.418 4.120 0.000 0.000 0.304 286 V C -0.752 175.517 176.094 0.291 0.000 1.071 286 V CA -1.038 61.467 62.300 0.342 0.000 0.894 286 V CB 1.846 33.781 31.823 0.186 0.000 1.008 286 V HN 0.799 nan 8.190 nan 0.000 0.425 287 N N 3.492 122.250 118.700 0.098 0.000 2.448 287 N HA 0.266 5.006 4.740 0.000 0.000 0.274 287 N C 0.741 176.200 175.510 -0.084 0.000 1.239 287 N CA -0.590 52.338 53.050 -0.203 0.000 0.982 287 N CB 0.590 38.716 38.487 -0.603 0.000 1.199 287 N HN 0.590 nan 8.380 nan 0.000 0.576 288 Q N -0.765 118.967 119.800 -0.113 0.000 2.152 288 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 288 Q C 1.114 177.091 176.000 -0.038 0.000 0.985 288 Q CA 2.222 57.991 55.803 -0.057 0.000 0.863 288 Q CB -0.234 28.468 28.738 -0.059 0.000 0.904 288 Q HN 0.838 nan 8.270 nan 0.000 0.422 289 S N -0.658 115.012 115.700 -0.049 0.000 2.575 289 S HA 0.110 4.580 4.470 0.000 0.000 0.215 289 S C 0.708 175.306 174.600 -0.003 0.000 0.966 289 S CA -0.442 57.743 58.200 -0.024 0.000 0.911 289 S CB 0.530 63.712 63.200 -0.029 0.000 0.780 289 S HN 0.123 nan 8.310 nan 0.000 0.514 290 S N 1.457 117.162 115.700 0.010 0.000 2.572 290 S HA 0.220 4.690 4.470 0.000 0.000 0.279 290 S C 1.096 175.717 174.600 0.034 0.000 1.341 290 S CA -0.545 57.681 58.200 0.042 0.000 1.043 290 S CB 0.458 63.709 63.200 0.083 0.000 0.887 290 S HN 0.226 nan 8.310 nan 0.000 0.516 291 K N 2.507 122.927 120.400 0.033 0.000 2.432 291 K HA -0.006 4.314 4.320 0.000 0.000 0.196 291 K C 1.966 178.566 176.600 -0.000 0.000 1.038 291 K CA 0.447 56.739 56.287 0.008 0.000 0.986 291 K CB -1.181 31.315 32.500 -0.007 0.000 0.782 291 K HN 0.678 nan 8.250 nan 0.000 0.485 292 C N 0.716 120.037 119.300 0.034 0.000 2.473 292 C HA -0.086 4.374 4.460 0.000 0.000 0.279 292 C C 1.731 176.736 174.990 0.025 0.000 1.250 292 C CA 0.858 59.900 59.018 0.039 0.000 1.713 292 C CB -0.284 27.560 27.740 0.174 0.000 2.066 292 C HN 0.595 nan 8.230 nan 0.000 0.474 293 R N -0.954 119.567 120.500 0.036 0.000 1.247 293 R HA -0.225 4.115 4.340 0.000 0.000 0.031 293 R C 1.000 177.310 176.300 0.016 0.000 0.958 293 R CA 2.204 58.316 56.100 0.019 0.000 1.979 293 R CB -3.129 27.173 30.300 0.002 0.000 0.185 293 R HN 0.597 nan 8.270 nan 0.000 0.728 294 T N 2.149 116.709 114.554 0.011 0.000 2.754 294 T HA 0.395 4.746 4.350 0.000 0.000 0.282 294 T C 1.049 175.755 174.700 0.010 0.000 0.923 294 T CA 0.662 62.765 62.100 0.004 0.000 1.164 294 T CB 0.197 69.062 68.868 -0.006 0.000 0.873 294 T HN 0.205 nan 8.240 nan 0.000 0.537 295 V N 5.165 125.072 119.914 -0.011 0.000 3.474 295 V HA 0.145 4.265 4.120 0.000 0.000 0.195 295 V C 1.485 177.542 176.094 -0.061 0.000 1.431 295 V CA -0.140 62.136 62.300 -0.040 0.000 1.268 295 V CB -0.120 31.680 31.823 -0.039 0.000 1.195 295 V HN 0.579 nan 8.190 nan 0.000 0.542 296 L N 1.303 122.498 121.223 -0.046 0.000 2.599 296 L HA 0.551 4.891 4.340 0.000 0.000 0.230 296 L C 0.666 177.513 176.870 -0.039 0.000 1.141 296 L CA 0.991 55.802 54.840 -0.048 0.000 0.877 296 L CB -0.656 41.380 42.059 -0.039 0.000 1.009 296 L HN 0.400 nan 8.230 nan 0.000 0.447 297 A N -1.918 120.882 122.820 -0.033 0.000 2.455 297 A HA 0.636 4.956 4.320 0.000 0.000 0.300 297 A C 0.052 177.621 177.584 -0.026 0.000 1.040 297 A CA -0.362 51.659 52.037 -0.027 0.000 0.697 297 A CB 1.333 20.320 19.000 -0.020 0.000 1.265 297 A HN -0.055 nan 8.150 nan 0.000 0.407 298 S N 1.634 117.320 115.700 -0.025 0.000 3.471 298 S HA -0.073 4.398 4.470 0.000 0.000 0.577 298 S C -2.257 172.330 174.600 -0.022 0.000 0.626 298 S CA 0.027 58.215 58.200 -0.020 0.000 1.399 298 S CB -0.862 62.329 63.200 -0.016 0.000 0.984 298 S HN 0.713 nan 8.310 nan 0.000 0.905 299 P HA 0.231 nan 4.420 nan 0.000 0.271 299 P C -0.256 177.051 177.300 0.012 0.000 1.233 299 P CA -0.277 62.807 63.100 -0.027 0.000 0.789 299 P CB 0.374 32.050 31.700 -0.039 0.000 0.951 300 Q N 1.448 121.274 119.800 0.044 0.000 2.296 300 Q HA 0.175 4.515 4.340 0.000 0.000 0.262 300 Q C 0.127 176.241 176.000 0.190 0.000 0.981 300 Q CA -0.118 55.753 55.803 0.113 0.000 0.905 300 Q CB 0.512 29.353 28.738 0.171 0.000 1.186 300 Q HN 0.242 nan 8.270 nan 0.000 0.399 301 K N 3.019 123.480 120.400 0.103 0.000 2.394 301 K HA 0.410 4.730 4.320 0.000 0.000 0.260 301 K C -1.081 175.536 176.600 0.028 0.000 0.967 301 K CA -0.584 55.765 56.287 0.104 0.000 0.855 301 K CB 1.272 33.810 32.500 0.062 0.000 1.101 301 K HN 0.399 nan 8.250 nan 0.000 0.433 302 I N 2.551 123.122 120.570 0.001 0.000 2.382 302 I HA 0.203 4.373 4.170 0.000 0.000 0.285 302 I C -0.275 175.900 176.117 0.096 0.000 1.007 302 I CA -0.928 60.333 61.300 -0.064 0.000 1.142 302 I CB 1.113 38.902 38.000 -0.352 0.000 1.289 302 I HN 0.543 nan 8.210 nan 0.000 0.453 303 E N 3.897 124.143 120.200 0.076 0.000 2.529 303 E HA 0.348 4.698 4.350 0.000 0.000 0.259 303 E C 1.221 177.893 176.600 0.120 0.000 0.966 303 E CA 1.203 57.650 56.400 0.077 0.000 0.937 303 E CB 0.188 29.905 29.700 0.029 0.000 0.923 303 E HN 0.883 nan 8.360 nan 0.000 0.468 304 G N 1.718 110.538 108.800 0.033 0.000 2.176 304 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 304 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 304 G C -0.165 174.508 174.900 -0.379 0.000 0.986 304 G CA -0.353 44.655 45.100 -0.152 0.000 0.643 304 G HN 0.341 nan 8.290 nan 0.000 0.522 305 F N 0.168 120.145 119.950 0.046 0.000 2.588 305 F HA 0.684 5.211 4.527 0.000 0.000 0.314 305 F C 0.227 176.115 175.800 0.147 0.000 1.069 305 F CA -1.002 57.057 58.000 0.098 0.000 0.931 305 F CB 2.057 41.110 39.000 0.089 0.000 1.260 305 F HN -0.005 nan 8.300 nan 0.000 0.465 306 K N 2.348 122.946 120.400 0.329 0.000 2.235 306 K HA 0.421 4.741 4.320 0.000 0.000 0.266 306 K C -0.451 176.242 176.600 0.154 0.000 0.980 306 K CA -0.764 55.640 56.287 0.194 0.000 0.849 306 K CB 1.157 33.709 32.500 0.087 0.000 1.098 306 K HN 0.723 nan 8.250 nan 0.000 0.445 307 R N 5.364 125.873 120.500 0.015 0.000 2.296 307 R HA 0.096 4.436 4.340 0.000 0.000 0.323 307 R C 0.585 176.718 176.300 -0.279 0.000 1.067 307 R CA 0.007 55.877 56.100 -0.384 0.000 0.946 307 R CB 0.354 30.430 30.300 -0.374 0.000 0.991 307 R HN 0.763 nan 8.270 nan 0.000 0.448 308 L N 2.423 123.446 121.223 -0.334 0.000 2.168 308 L HA 0.195 4.536 4.340 0.000 0.000 0.203 308 L C 0.326 177.094 176.870 -0.171 0.000 1.078 308 L CA 0.751 55.479 54.840 -0.187 0.000 0.780 308 L CB 0.062 42.038 42.059 -0.137 0.000 0.939 308 L HN 0.601 nan 8.230 nan 0.000 0.451 309 D N -1.926 118.329 120.400 -0.243 0.000 2.596 309 D HA 0.339 4.979 4.640 0.000 0.000 0.234 309 D C -1.648 174.521 176.300 -0.219 0.000 1.181 309 D CA -0.219 53.699 54.000 -0.136 0.000 0.856 309 D CB 3.306 44.125 40.800 0.032 0.000 1.498 309 D HN -0.138 nan 8.370 nan 0.000 0.446 310 C N 1.962 121.199 119.300 -0.106 0.000 2.887 310 C HA 0.360 4.820 4.460 0.000 0.000 0.379 310 C C -1.353 173.626 174.990 -0.018 0.000 1.064 310 C CA -0.313 58.629 59.018 -0.126 0.000 1.282 310 C CB 0.420 28.049 27.740 -0.184 0.000 1.749 310 C HN 0.606 nan 8.230 nan 0.000 0.489 311 Q N 3.615 123.461 119.800 0.077 0.000 2.330 311 Q HA 0.715 5.056 4.340 0.000 0.000 0.269 311 Q C -0.322 175.706 176.000 0.047 0.000 1.022 311 Q CA -0.032 55.819 55.803 0.080 0.000 0.796 311 Q CB 1.946 30.763 28.738 0.132 0.000 1.271 311 Q HN 0.902 nan 8.270 nan 0.000 0.450 312 S N 2.027 117.724 115.700 -0.005 0.000 2.664 312 S HA 0.993 5.463 4.470 0.000 0.000 0.304 312 S C -0.843 173.732 174.600 -0.041 0.000 1.099 312 S CA -0.405 57.768 58.200 -0.045 0.000 1.003 312 S CB 2.041 65.185 63.200 -0.093 0.000 1.092 312 S HN 0.738 nan 8.310 nan 0.000 0.525 313 A N 1.438 124.188 122.820 -0.116 0.000 2.606 313 A HA 0.758 5.078 4.320 0.000 0.000 0.293 313 A C -1.146 176.123 177.584 -0.525 0.000 1.082 313 A CA -0.895 50.919 52.037 -0.372 0.000 0.685 313 A CB 1.396 20.000 19.000 -0.661 0.000 1.284 313 A HN 0.843 nan 8.150 nan 0.000 0.408 314 M N 2.045 121.341 119.600 -0.507 0.000 2.125 314 M HA 0.518 4.998 4.480 0.000 0.000 0.321 314 M C -1.454 174.653 176.300 -0.321 0.000 0.983 314 M CA -0.030 55.078 55.300 -0.321 0.000 0.934 314 M CB 0.977 33.509 32.600 -0.114 0.000 1.542 314 M HN 0.651 nan 8.290 nan 0.000 0.424 315 F N 0.684 120.710 119.950 0.126 0.000 2.452 315 F HA 0.458 4.985 4.527 0.000 0.000 0.353 315 F C 1.600 177.505 175.800 0.176 0.000 1.089 315 F CA -0.918 57.173 58.000 0.153 0.000 1.080 315 F CB 0.018 39.166 39.000 0.246 0.000 1.399 315 F HN 0.481 nan 8.300 nan 0.000 0.492 316 N N 0.846 119.792 118.700 0.411 0.000 2.027 316 N HA -0.207 4.533 4.740 0.000 0.000 0.200 316 N C 0.757 176.395 175.510 0.213 0.000 1.042 316 N CA 2.209 55.419 53.050 0.266 0.000 0.871 316 N CB -0.469 38.170 38.487 0.253 0.000 1.063 316 N HN 0.686 nan 8.380 nan 0.000 0.438 317 D N -2.764 117.788 120.400 0.253 0.000 2.563 317 D HA 0.042 4.682 4.640 0.000 0.000 0.237 317 D C -0.686 175.556 176.300 -0.096 0.000 1.282 317 D CA -0.248 53.776 54.000 0.039 0.000 0.816 317 D CB -0.352 40.395 40.800 -0.088 0.000 1.066 317 D HN 0.199 nan 8.370 nan 0.000 0.501 318 Y N 0.175 120.656 120.300 0.302 0.000 2.492 318 Y HA 0.373 4.923 4.550 0.000 0.000 0.346 318 Y C 0.071 176.134 175.900 0.272 0.000 0.997 318 Y CA -1.070 57.240 58.100 0.350 0.000 1.025 318 Y CB 1.752 40.576 38.460 0.607 0.000 1.263 318 Y HN -0.245 nan 8.280 nan 0.000 0.454 319 N N 2.205 121.103 118.700 0.330 0.000 2.487 319 N HA 0.441 5.181 4.740 0.000 0.000 0.292 319 N C -1.573 174.036 175.510 0.166 0.000 1.108 319 N CA -0.310 52.820 53.050 0.134 0.000 0.956 319 N CB 1.662 40.185 38.487 0.060 0.000 1.176 319 N HN 0.576 nan 8.380 nan 0.000 0.484 320 F N 0.981 120.807 119.950 -0.206 0.000 2.599 320 F HA 0.630 5.158 4.527 0.000 0.000 0.311 320 F C -1.251 174.381 175.800 -0.280 0.000 1.076 320 F CA -0.770 57.034 58.000 -0.327 0.000 0.937 320 F CB 1.406 40.125 39.000 -0.468 0.000 1.282 320 F HN 0.129 nan 8.300 nan 0.000 0.460 321 V N 6.761 125.862 119.914 -1.355 0.000 2.733 321 V HA 0.537 4.657 4.120 0.000 0.000 0.306 321 V C -2.098 173.282 176.094 -1.189 0.000 1.084 321 V CA -0.625 61.110 62.300 -0.942 0.000 0.905 321 V CB 1.747 33.289 31.823 -0.469 0.000 1.010 321 V HN 0.718 nan 8.190 nan 0.000 0.424 322 F N 6.193 125.668 119.950 -0.791 0.000 2.458 322 F HA 0.860 5.387 4.527 0.000 0.000 0.336 322 F C 0.011 175.607 175.800 -0.341 0.000 1.114 322 F CA 0.225 57.917 58.000 -0.513 0.000 0.987 322 F CB 2.034 40.944 39.000 -0.150 0.000 1.130 322 F HN 0.665 nan 8.300 nan 0.000 0.458 323 T N 1.929 115.833 114.554 -1.084 0.000 2.912 323 T HA 0.598 4.948 4.350 0.000 0.000 0.299 323 T C -1.071 172.908 174.700 -1.203 0.000 1.052 323 T CA -0.848 60.687 62.100 -0.942 0.000 0.996 323 T CB 1.523 70.039 68.868 -0.586 0.000 1.070 323 T HN 0.676 nan 8.240 nan 0.000 0.465 324 S N 1.547 116.628 115.700 -1.032 0.000 2.502 324 S HA 0.811 5.281 4.470 0.000 0.000 0.304 324 S C -1.589 172.482 174.600 -0.882 0.000 1.097 324 S CA -0.716 57.026 58.200 -0.764 0.000 1.045 324 S CB 0.204 63.181 63.200 -0.372 0.000 1.019 324 S HN 0.564 nan 8.310 nan 0.000 0.481 325 F N 1.765 121.329 119.950 -0.644 0.000 2.593 325 F HA 0.836 5.364 4.527 0.000 0.000 0.320 325 F C 0.250 175.883 175.800 -0.278 0.000 1.060 325 F CA -0.700 56.955 58.000 -0.574 0.000 0.940 325 F CB 2.268 40.574 39.000 -1.158 0.000 1.268 325 F HN 0.712 nan 8.300 nan 0.000 0.475 326 A N 1.868 124.828 122.820 0.233 0.000 2.455 326 A HA 0.549 4.869 4.320 0.000 0.000 0.300 326 A C -1.093 176.712 177.584 0.369 0.000 1.040 326 A CA -0.945 51.256 52.037 0.273 0.000 0.697 326 A CB 1.538 20.614 19.000 0.125 0.000 1.265 326 A HN 0.736 nan 8.150 nan 0.000 0.407 327 K N 1.952 122.521 120.400 0.281 0.000 2.448 327 K HA 0.093 4.413 4.320 0.000 0.000 0.278 327 K C 0.289 176.819 176.600 -0.118 0.000 1.009 327 K CA -0.173 56.005 56.287 -0.181 0.000 0.995 327 K CB 0.440 32.826 32.500 -0.189 0.000 0.917 327 K HN 0.629 nan 8.250 nan 0.000 0.481 328 K N 0.000 120.280 120.400 -0.201 0.000 2.780 328 K HA 0.000 4.320 4.320 0.000 0.000 0.191 328 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 328 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543