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 3fvc_1_A DATA FIRST_RESID 42 DATA SEQUENCE QQTSFPFRVc ELSSHGDLFR FSSDIQcPSF XXXENHTEGL LMVFKDNIIP DATA SEQUENCE YSFKVRSYTK IVTNILIYNG HRADSVTNRH EEKFSVDSYE TDQMDTIYQc DATA SEQUENCE YNAVKMTKDG LTRVYVDRDG VNITVNLKPT GGLANGVRRY ASQTELYDAP DATA SEQUENCE GRVEATYRTR TTVNcLITDM MAKSNSPFDF FVTTTGQTVE MSPFYDGKNK DATA SEQUENCE ETFHERADSF HVRTNYKIVD YDNRGTNPQG ERRAFLDKGT YTLSWKLENR DATA SEQUENCE TAYcPLQHWQ TFDSTIATET GKSIHFVTDE GTSSFVTNTT VGIELPDAFK DATA SEQUENCE cIEEQVNKTM HEKYEAVQDR YTKGQEAITY FITSGGLLLA WLPLTPRSLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXKSLG TLNNPATVQI QFAYDSLRRQ INRMLGDLAR AWcLEQKRQN DATA SEQUENCE MVLRELTKIN PTTVMSSIYG KAVAAKRLGD VISVSQcVPV NQATVTLRKS DATA SEQUENCE MRXXXXXXMC YSRPLVSFSF XXXTKTYEGQ LGTDNEIFXX XXXXXXXXAT DATA SEQUENCE SQYYFQSGNE IHVYNDYHHF KTIELDGIAT LQTFISLNTS LIENIDFASL DATA SEQUENCE ELYSRDEQRA SNVFDLEGIF REYNFQAQNI AGLRKDLD 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 175.958 176.000 -0.069 0.000 1.003 42 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 42 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 43 Q N 0.572 120.330 119.800 -0.070 0.000 2.222 43 Q HA 0.644 4.985 4.340 0.002 0.000 0.252 43 Q C -1.213 174.716 176.000 -0.118 0.000 0.926 43 Q CA 0.218 55.973 55.803 -0.079 0.000 0.899 43 Q CB 1.842 30.548 28.738 -0.054 0.000 1.250 43 Q HN 0.170 nan 8.270 nan 0.000 0.441 44 T N 1.563 116.006 114.554 -0.184 0.000 2.949 44 T HA 0.519 4.870 4.350 0.002 0.000 0.300 44 T C -1.019 173.361 174.700 -0.534 0.000 0.988 44 T CA -0.449 61.454 62.100 -0.328 0.000 0.993 44 T CB 0.285 68.923 68.868 -0.383 0.000 0.984 44 T HN 0.658 nan 8.240 nan 0.000 0.442 45 S N 4.835 120.339 115.700 -0.327 0.000 2.505 45 S HA 0.508 4.980 4.470 0.002 0.000 0.276 45 S C -0.281 174.163 174.600 -0.260 0.000 1.274 45 S CA -0.778 57.304 58.200 -0.197 0.000 1.053 45 S CB -0.441 62.727 63.200 -0.053 0.000 0.919 45 S HN 0.622 nan 8.310 nan 0.000 0.490 46 F N 3.240 123.156 119.950 -0.055 0.000 2.291 46 F HA 0.392 4.920 4.527 0.002 0.000 0.368 46 F C -1.974 173.764 175.800 -0.103 0.000 1.085 46 F CA -2.440 55.512 58.000 -0.079 0.000 1.165 46 F CB 0.132 39.068 39.000 -0.106 0.000 1.429 46 F HN 0.365 nan 8.300 nan 0.000 0.503 47 P HA -0.057 nan 4.420 nan 0.000 0.270 47 P C -0.319 176.995 177.300 0.023 0.000 1.223 47 P CA -0.222 62.923 63.100 0.075 0.000 0.785 47 P CB 0.730 32.465 31.700 0.059 0.000 0.923 48 F N 1.550 121.459 119.950 -0.068 0.000 2.484 48 F HA -0.019 4.509 4.527 0.002 0.000 0.355 48 F C 1.399 177.071 175.800 -0.213 0.000 1.170 48 F CA 0.647 58.557 58.000 -0.151 0.000 1.025 48 F CB -0.349 38.530 39.000 -0.202 0.000 1.107 48 F HN 0.012 nan 8.300 nan 0.000 0.589 49 R N 2.132 122.585 120.500 -0.078 0.000 2.338 49 R HA 0.500 4.842 4.340 0.002 0.000 0.317 49 R C -0.909 175.285 176.300 -0.178 0.000 0.968 49 R CA -0.899 55.140 56.100 -0.102 0.000 0.849 49 R CB 1.788 32.053 30.300 -0.058 0.000 1.128 49 R HN 0.346 nan 8.270 nan 0.000 0.448 50 V N 3.673 123.492 119.914 -0.159 0.000 2.385 50 V HA 0.217 4.338 4.120 0.002 0.000 0.269 50 V C -0.725 175.316 176.094 -0.089 0.000 1.043 50 V CA -0.113 62.102 62.300 -0.142 0.000 0.906 50 V CB 0.888 32.718 31.823 0.011 0.000 0.995 50 V HN 0.969 nan 8.190 nan 0.000 0.467 51 c N 6.251 124.746 118.600 -0.175 0.000 3.471 51 c HA 0.351 4.922 4.570 0.002 0.000 0.191 51 c C 0.690 174.742 174.090 -0.062 0.000 1.480 51 c CA -0.647 55.618 56.329 -0.108 0.000 1.281 51 c CB -0.522 41.922 42.510 -0.110 0.000 1.898 51 c HN 0.981 nan 8.230 nan 0.000 0.533 52 E N 1.647 121.850 120.200 0.005 0.000 2.338 52 E HA 0.280 4.631 4.350 0.002 0.000 0.231 52 E C -0.751 175.877 176.600 0.048 0.000 1.231 52 E CA 0.129 56.577 56.400 0.080 0.000 1.490 52 E CB 0.188 29.964 29.700 0.127 0.000 1.360 52 E HN 0.679 nan 8.360 nan 0.000 0.435 53 L N 1.701 122.938 121.223 0.023 0.000 2.518 53 L HA 0.241 4.582 4.340 0.002 0.000 0.262 53 L C -0.943 175.925 176.870 -0.003 0.000 0.982 53 L CA -0.562 54.283 54.840 0.009 0.000 0.873 53 L CB 1.890 43.954 42.059 0.008 0.000 1.198 53 L HN 0.082 nan 8.230 nan 0.000 0.427 54 S N 0.170 115.851 115.700 -0.032 0.000 2.596 54 S HA 0.464 4.935 4.470 0.002 0.000 0.318 54 S C -0.087 174.444 174.600 -0.116 0.000 1.097 54 S CA -0.645 57.514 58.200 -0.068 0.000 1.080 54 S CB 1.771 64.910 63.200 -0.101 0.000 0.991 54 S HN 0.366 nan 8.310 nan 0.000 0.471 55 S N 2.911 118.588 115.700 -0.038 0.000 2.979 55 S HA 0.231 4.703 4.470 0.002 0.000 0.210 55 S C -0.585 174.089 174.600 0.123 0.000 1.364 55 S CA -0.588 57.635 58.200 0.039 0.000 1.208 55 S CB -0.911 62.332 63.200 0.071 0.000 1.167 55 S HN 0.889 nan 8.310 nan 0.000 0.519 56 H N 0.439 119.524 119.070 0.026 0.000 2.284 56 H HA -0.208 4.349 4.556 0.002 0.000 0.322 56 H C 1.465 176.804 175.328 0.019 0.000 0.973 56 H CA 0.526 56.587 56.048 0.021 0.000 1.076 56 H CB -1.565 28.203 29.762 0.011 0.000 1.596 56 H HN 0.571 nan 8.280 nan 0.000 0.361 57 G N 0.413 109.264 108.800 0.086 0.000 2.701 57 G HA2 -0.155 3.806 3.960 0.002 0.000 0.215 57 G HA3 -0.155 3.806 3.960 0.002 0.000 0.215 57 G C 0.341 175.282 174.900 0.067 0.000 1.297 57 G CA 1.476 46.624 45.100 0.080 0.000 0.807 57 G HN 0.535 nan 8.290 nan 0.000 0.608 58 D N -1.210 119.232 120.400 0.070 0.000 2.602 58 D HA 0.558 5.199 4.640 0.002 0.000 0.236 58 D C -0.925 175.327 176.300 -0.081 0.000 1.209 58 D CA -0.401 53.578 54.000 -0.035 0.000 0.831 58 D CB 1.909 42.706 40.800 -0.005 0.000 1.478 58 D HN 0.259 nan 8.370 nan 0.000 0.438 59 L N -1.509 119.491 121.223 -0.372 0.000 2.445 59 L HA 0.770 5.111 4.340 0.002 0.000 0.262 59 L C -1.222 175.329 176.870 -0.532 0.000 0.974 59 L CA -0.823 53.874 54.840 -0.238 0.000 0.822 59 L CB 1.215 43.245 42.059 -0.048 0.000 1.339 59 L HN 0.136 nan 8.230 nan 0.000 0.409 60 F N -0.343 119.658 119.950 0.085 0.000 2.603 60 F HA 0.853 5.381 4.527 0.002 0.000 0.317 60 F C 0.189 176.063 175.800 0.122 0.000 1.066 60 F CA -0.794 57.259 58.000 0.088 0.000 0.941 60 F CB 2.026 41.075 39.000 0.081 0.000 1.291 60 F HN 0.731 nan 8.300 nan 0.000 0.472 61 R N 0.637 121.317 120.500 0.300 0.000 2.758 61 R HA 0.640 4.982 4.340 0.002 0.000 0.265 61 R C -1.813 174.673 176.300 0.310 0.000 1.016 61 R CA -0.500 55.766 56.100 0.276 0.000 1.040 61 R CB 1.024 31.427 30.300 0.171 0.000 1.152 61 R HN 0.616 nan 8.270 nan 0.000 0.503 62 F N 2.267 122.257 119.950 0.067 0.000 2.390 62 F HA 0.156 4.684 4.527 0.002 0.000 0.361 62 F C 0.480 176.303 175.800 0.040 0.000 1.124 62 F CA -0.505 57.523 58.000 0.046 0.000 1.149 62 F CB 1.401 40.418 39.000 0.029 0.000 1.160 62 F HN 0.674 nan 8.300 nan 0.000 0.501 63 S N 1.807 117.548 115.700 0.069 0.000 2.885 63 S HA -0.117 4.355 4.470 0.002 0.000 0.334 63 S C 1.282 175.937 174.600 0.091 0.000 1.224 63 S CA -0.116 58.119 58.200 0.060 0.000 1.080 63 S CB 0.574 63.781 63.200 0.011 0.000 0.801 63 S HN 0.826 nan 8.310 nan 0.000 0.510 64 S N 1.983 117.735 115.700 0.086 0.000 2.413 64 S HA -0.155 4.317 4.470 0.002 0.000 0.237 64 S C 0.243 174.882 174.600 0.066 0.000 1.044 64 S CA 1.303 59.550 58.200 0.079 0.000 1.024 64 S CB -0.596 62.636 63.200 0.055 0.000 0.829 64 S HN 0.856 nan 8.310 nan 0.000 0.475 65 D N -0.711 119.719 120.400 0.050 0.000 2.602 65 D HA 0.480 5.122 4.640 0.002 0.000 0.236 65 D C -0.594 175.718 176.300 0.021 0.000 1.209 65 D CA -0.799 53.222 54.000 0.034 0.000 0.831 65 D CB 1.037 41.851 40.800 0.024 0.000 1.478 65 D HN -0.086 nan 8.370 nan 0.000 0.438 66 I N 1.086 121.662 120.570 0.011 0.000 2.813 66 I HA -0.008 4.163 4.170 0.002 0.000 0.287 66 I C 0.683 176.802 176.117 0.005 0.000 1.196 66 I CA 0.325 61.625 61.300 0.001 0.000 1.421 66 I CB 0.090 38.086 38.000 -0.007 0.000 1.365 66 I HN 0.301 nan 8.210 nan 0.000 0.591 67 Q N 5.461 125.264 119.800 0.006 0.000 2.560 67 Q HA 0.209 4.550 4.340 0.002 0.000 0.238 67 Q C -0.912 175.095 176.000 0.012 0.000 1.079 67 Q CA -0.246 55.563 55.803 0.009 0.000 0.866 67 Q CB 0.516 29.261 28.738 0.012 0.000 1.153 67 Q HN 0.680 nan 8.270 nan 0.000 0.530 68 c N 6.758 125.364 118.600 0.009 0.000 2.595 68 c HA 0.465 5.036 4.570 0.002 0.000 0.374 68 c C -1.826 172.270 174.090 0.009 0.000 1.250 68 c CA -1.428 54.907 56.329 0.011 0.000 1.595 68 c CB -0.951 41.559 42.510 -0.000 0.000 2.257 68 c HN 0.684 nan 8.230 nan 0.000 0.568 69 P HA 0.248 nan 4.420 nan 0.000 0.271 69 P C -0.473 176.830 177.300 0.004 0.000 1.216 69 P CA 0.250 63.366 63.100 0.027 0.000 0.771 69 P CB 0.762 32.492 31.700 0.050 0.000 0.864 70 S N 2.316 118.015 115.700 -0.002 0.000 2.664 70 S HA 0.890 5.361 4.470 0.002 0.000 0.304 70 S C -0.526 174.103 174.600 0.049 0.000 1.099 70 S CA -0.714 57.449 58.200 -0.061 0.000 1.003 70 S CB 1.095 64.258 63.200 -0.062 0.000 1.092 70 S HN 0.513 nan 8.310 nan 0.000 0.525 76 N N 1.413 119.798 118.700 -0.525 0.000 2.442 76 N HA 0.259 5.000 4.740 0.002 0.000 0.274 76 N C -1.591 173.625 175.510 -0.490 0.000 1.002 76 N CA -0.396 52.361 53.050 -0.488 0.000 0.910 76 N CB 0.770 39.142 38.487 -0.193 0.000 1.244 76 N HN 0.309 nan 8.380 nan 0.000 0.492 77 H N 1.049 120.125 119.070 0.011 0.000 2.539 77 H HA 0.306 4.863 4.556 0.002 0.000 0.332 77 H C -0.370 174.993 175.328 0.058 0.000 1.031 77 H CA -0.579 55.479 56.048 0.017 0.000 1.206 77 H CB 1.379 31.157 29.762 0.027 0.000 1.446 77 H HN 0.432 nan 8.280 nan 0.000 0.496 78 T N 1.356 116.016 114.554 0.177 0.000 2.786 78 T HA 0.268 4.619 4.350 0.002 0.000 0.283 78 T C 0.013 174.901 174.700 0.312 0.000 0.992 78 T CA -0.903 61.329 62.100 0.220 0.000 0.954 78 T CB 1.144 70.145 68.868 0.222 0.000 0.934 78 T HN 0.515 nan 8.240 nan 0.000 0.440 79 E N 1.984 122.324 120.200 0.234 0.000 2.436 79 E HA 0.500 4.851 4.350 0.002 0.000 0.262 79 E C 0.663 177.326 176.600 0.105 0.000 1.063 79 E CA 0.429 56.936 56.400 0.178 0.000 0.944 79 E CB 0.516 30.246 29.700 0.050 0.000 0.950 79 E HN 0.980 nan 8.360 nan 0.000 0.444 80 G N 0.950 109.718 108.800 -0.055 0.000 2.489 80 G HA2 0.420 4.381 3.960 0.002 0.000 0.305 80 G HA3 0.420 4.381 3.960 0.002 0.000 0.305 80 G C -1.689 172.870 174.900 -0.568 0.000 1.311 80 G CA -0.981 43.682 45.100 -0.727 0.000 0.813 80 G HN 0.326 nan 8.290 nan 0.000 0.480 81 L N 0.791 121.553 121.223 -0.768 0.000 2.294 81 L HA 0.529 4.870 4.340 0.002 0.000 0.283 81 L C -0.720 176.101 176.870 -0.081 0.000 1.015 81 L CA -0.677 53.989 54.840 -0.290 0.000 0.831 81 L CB 1.478 43.383 42.059 -0.257 0.000 1.217 81 L HN 0.342 nan 8.230 nan 0.000 0.420 82 L N 4.456 125.797 121.223 0.196 0.000 2.343 82 L HA 0.669 5.011 4.340 0.002 0.000 0.275 82 L C -0.426 176.530 176.870 0.144 0.000 1.056 82 L CA -0.059 54.965 54.840 0.306 0.000 0.804 82 L CB 1.611 43.940 42.059 0.449 0.000 1.203 82 L HN 0.666 nan 8.230 nan 0.000 0.440 83 M N 5.603 125.238 119.600 0.060 0.000 2.272 83 M HA 0.392 4.873 4.480 0.002 0.000 0.240 83 M C -2.148 174.095 176.300 -0.094 0.000 0.991 83 M CA -0.420 54.848 55.300 -0.054 0.000 1.008 83 M CB 1.420 34.069 32.600 0.082 0.000 2.221 83 M HN 0.418 nan 8.290 nan 0.000 0.469 84 V N 5.355 125.072 119.914 -0.329 0.000 2.547 84 V HA 0.729 4.851 4.120 0.002 0.000 0.299 84 V C -1.673 174.199 176.094 -0.370 0.000 1.040 84 V CA -0.151 62.012 62.300 -0.228 0.000 0.913 84 V CB 1.779 33.448 31.823 -0.256 0.000 0.992 84 V HN 0.836 nan 8.190 nan 0.000 0.449 85 F N 5.106 124.993 119.950 -0.105 0.000 2.556 85 F HA 0.719 5.247 4.527 0.002 0.000 0.327 85 F C 0.342 176.074 175.800 -0.113 0.000 1.059 85 F CA -0.652 57.291 58.000 -0.095 0.000 0.953 85 F CB 2.139 41.081 39.000 -0.097 0.000 1.227 85 F HN 0.610 nan 8.300 nan 0.000 0.478 86 K N -0.049 120.382 120.400 0.052 0.000 2.395 86 K HA 0.453 4.774 4.320 0.002 0.000 0.245 86 K C -1.557 174.999 176.600 -0.072 0.000 1.017 86 K CA -1.031 55.206 56.287 -0.082 0.000 0.852 86 K CB 1.466 33.843 32.500 -0.205 0.000 1.311 86 K HN 0.312 nan 8.250 nan 0.000 0.452 87 D N 1.405 121.747 120.400 -0.096 0.000 2.455 87 D HA -0.001 4.640 4.640 0.002 0.000 0.241 87 D C -0.524 175.756 176.300 -0.032 0.000 1.138 87 D CA 0.418 54.376 54.000 -0.071 0.000 0.877 87 D CB 0.586 41.355 40.800 -0.051 0.000 1.187 87 D HN 0.555 nan 8.370 nan 0.000 0.451 88 N N 1.806 120.504 118.700 -0.002 0.000 2.455 88 N HA 0.195 4.936 4.740 0.002 0.000 0.280 88 N C 0.400 175.958 175.510 0.081 0.000 1.055 88 N CA -0.440 52.635 53.050 0.041 0.000 0.961 88 N CB 0.633 39.143 38.487 0.038 0.000 1.121 88 N HN 0.444 nan 8.380 nan 0.000 0.476 89 I N 0.067 120.684 120.570 0.077 0.000 4.050 89 I HA 0.440 4.611 4.170 0.002 0.000 0.327 89 I C -0.755 175.421 176.117 0.098 0.000 1.473 89 I CA -0.428 60.920 61.300 0.079 0.000 1.124 89 I CB 0.098 38.123 38.000 0.040 0.000 1.129 89 I HN 0.310 nan 8.210 nan 0.000 0.428 90 I N 4.900 125.551 120.570 0.134 0.000 2.315 90 I HA 0.388 4.560 4.170 0.002 0.000 0.291 90 I C -2.034 174.203 176.117 0.201 0.000 1.006 90 I CA -1.869 59.511 61.300 0.134 0.000 1.265 90 I CB 1.104 39.175 38.000 0.119 0.000 1.387 90 I HN -0.011 nan 8.210 nan 0.000 0.475 91 P HA -0.028 nan 4.420 nan 0.000 0.272 91 P C -0.823 176.628 177.300 0.252 0.000 1.223 91 P CA -0.169 63.036 63.100 0.175 0.000 0.784 91 P CB 0.394 32.152 31.700 0.096 0.000 0.923 92 Y N 1.573 121.976 120.300 0.171 0.000 2.620 92 Y HA 0.196 4.748 4.550 0.002 0.000 0.330 92 Y C 0.282 176.295 175.900 0.189 0.000 1.186 92 Y CA 0.841 59.075 58.100 0.224 0.000 1.467 92 Y CB 0.347 38.881 38.460 0.123 0.000 1.262 92 Y HN 0.317 nan 8.280 nan 0.000 0.550 93 S N 7.937 123.360 115.700 -0.461 0.000 2.594 93 S HA 0.743 5.214 4.470 0.002 0.000 0.296 93 S C -1.330 173.091 174.600 -0.298 0.000 1.124 93 S CA -0.586 57.457 58.200 -0.260 0.000 1.011 93 S CB 0.002 63.123 63.200 -0.132 0.000 1.016 93 S HN 0.723 nan 8.310 nan 0.000 0.485 94 F N 1.298 120.984 119.950 -0.439 0.000 2.662 94 F HA 0.667 5.195 4.527 0.002 0.000 0.312 94 F C -0.944 174.740 175.800 -0.193 0.000 1.113 94 F CA -1.279 56.523 58.000 -0.329 0.000 0.951 94 F CB 1.013 39.805 39.000 -0.348 0.000 1.344 94 F HN 0.315 nan 8.300 nan 0.000 0.462 95 K N 1.786 122.158 120.400 -0.046 0.000 2.249 95 K HA 0.637 4.958 4.320 0.002 0.000 0.280 95 K C -1.276 175.300 176.600 -0.039 0.000 1.033 95 K CA -0.815 55.420 56.287 -0.088 0.000 0.946 95 K CB 2.059 34.571 32.500 0.020 0.000 1.005 95 K HN 0.562 nan 8.250 nan 0.000 0.469 96 V N 3.078 122.931 119.914 -0.101 0.000 2.876 96 V HA 0.418 4.540 4.120 0.002 0.000 0.312 96 V C -1.025 175.085 176.094 0.028 0.000 1.085 96 V CA -0.863 61.440 62.300 0.005 0.000 0.945 96 V CB 2.071 33.813 31.823 -0.135 0.000 1.017 96 V HN 0.730 nan 8.190 nan 0.000 0.428 97 R N 2.878 123.424 120.500 0.077 0.000 2.562 97 R HA 0.768 5.109 4.340 0.002 0.000 0.298 97 R C -0.706 175.563 176.300 -0.052 0.000 0.961 97 R CA -0.167 55.898 56.100 -0.059 0.000 0.881 97 R CB 1.894 32.103 30.300 -0.153 0.000 1.159 97 R HN 0.873 nan 8.270 nan 0.000 0.450 98 S N 2.614 118.217 115.700 -0.163 0.000 2.599 98 S HA 0.697 5.168 4.470 0.002 0.000 0.294 98 S C -1.453 173.108 174.600 -0.065 0.000 1.094 98 S CA -0.636 57.597 58.200 0.055 0.000 0.931 98 S CB 1.489 64.746 63.200 0.094 0.000 1.093 98 S HN 0.498 nan 8.310 nan 0.000 0.488 99 Y N -0.536 119.888 120.300 0.207 0.000 2.552 99 Y HA 0.811 5.362 4.550 0.002 0.000 0.337 99 Y C 0.043 176.059 175.900 0.193 0.000 1.094 99 Y CA -0.581 57.623 58.100 0.173 0.000 1.028 99 Y CB 1.994 40.551 38.460 0.161 0.000 1.321 99 Y HN 1.101 nan 8.280 nan 0.000 0.456 100 T N 1.078 115.826 114.554 0.323 0.000 3.230 100 T HA 0.405 4.756 4.350 0.002 0.000 0.390 100 T C -2.225 172.601 174.700 0.209 0.000 1.761 100 T CA -1.010 61.245 62.100 0.258 0.000 1.129 100 T CB 0.868 69.871 68.868 0.227 0.000 1.583 100 T HN 0.626 nan 8.240 nan 0.000 0.480 101 K N 3.213 123.747 120.400 0.223 0.000 2.274 101 K HA 0.686 5.007 4.320 0.002 0.000 0.262 101 K C -0.785 175.943 176.600 0.213 0.000 0.961 101 K CA -0.765 55.646 56.287 0.207 0.000 0.833 101 K CB 1.426 34.057 32.500 0.219 0.000 1.102 101 K HN 0.469 nan 8.250 nan 0.000 0.436 102 I N 2.863 123.522 120.570 0.149 0.000 2.336 102 I HA 0.186 4.357 4.170 0.002 0.000 0.292 102 I C -0.564 175.618 176.117 0.108 0.000 0.991 102 I CA -0.721 60.645 61.300 0.110 0.000 1.227 102 I CB 1.719 39.751 38.000 0.053 0.000 1.366 102 I HN 0.183 nan 8.210 nan 0.000 0.466 103 V N 5.496 125.470 119.914 0.100 0.000 2.347 103 V HA 0.469 4.591 4.120 0.002 0.000 0.280 103 V C 0.026 176.096 176.094 -0.041 0.000 1.021 103 V CA -0.382 61.938 62.300 0.034 0.000 0.847 103 V CB 1.412 33.208 31.823 -0.046 0.000 0.990 103 V HN 0.762 nan 8.190 nan 0.000 0.444 104 T N 5.122 119.676 114.554 0.000 0.000 2.829 104 T HA 0.482 4.833 4.350 0.002 0.000 0.280 104 T C -0.406 174.328 174.700 0.057 0.000 0.999 104 T CA -0.661 61.439 62.100 -0.000 0.000 0.983 104 T CB 0.921 69.804 68.868 0.025 0.000 0.968 104 T HN 0.678 nan 8.240 nan 0.000 0.446 105 N N 2.468 121.218 118.700 0.084 0.000 2.314 105 N HA 0.515 5.256 4.740 0.002 0.000 0.294 105 N C -1.277 174.299 175.510 0.109 0.000 1.029 105 N CA -0.609 52.515 53.050 0.123 0.000 0.845 105 N CB 2.320 40.906 38.487 0.164 0.000 1.321 105 N HN 0.337 nan 8.380 nan 0.000 0.481 106 I N 1.732 122.353 120.570 0.084 0.000 2.377 106 I HA 0.258 4.430 4.170 0.002 0.000 0.293 106 I C 0.037 176.196 176.117 0.070 0.000 0.987 106 I CA -0.445 60.895 61.300 0.067 0.000 1.185 106 I CB 1.818 39.839 38.000 0.036 0.000 1.341 106 I HN 0.321 nan 8.210 nan 0.000 0.455 107 L N 6.807 128.082 121.223 0.086 0.000 2.268 107 L HA 0.421 4.762 4.340 0.002 0.000 0.289 107 L C -0.841 176.130 176.870 0.167 0.000 1.064 107 L CA -0.276 54.638 54.840 0.123 0.000 0.824 107 L CB 0.641 42.760 42.059 0.100 0.000 1.202 107 L HN 0.482 nan 8.230 nan 0.000 0.433 108 I N 5.867 126.535 120.570 0.163 0.000 2.389 108 I HA 0.201 4.373 4.170 0.002 0.000 0.288 108 I C -1.138 175.067 176.117 0.147 0.000 0.999 108 I CA -0.491 60.884 61.300 0.125 0.000 1.129 108 I CB 1.657 39.667 38.000 0.017 0.000 1.288 108 I HN 0.438 nan 8.210 nan 0.000 0.444 109 Y N 8.275 128.555 120.300 -0.034 0.000 2.313 109 Y HA 0.292 4.843 4.550 0.002 0.000 0.332 109 Y C 0.227 176.001 175.900 -0.211 0.000 1.071 109 Y CA -0.379 57.544 58.100 -0.294 0.000 1.169 109 Y CB 0.764 38.974 38.460 -0.417 0.000 1.192 109 Y HN 0.611 nan 8.280 nan 0.000 0.487 110 N N 4.897 122.973 118.700 -1.041 0.000 2.699 110 N HA 0.300 5.042 4.740 0.002 0.000 0.232 110 N C -0.030 174.922 175.510 -0.930 0.000 1.027 110 N CA -0.264 52.352 53.050 -0.724 0.000 0.920 110 N CB 0.243 38.480 38.487 -0.417 0.000 1.148 110 N HN 0.945 nan 8.380 nan 0.000 0.509 111 G N 0.724 109.130 108.800 -0.655 0.000 2.621 111 G HA2 -0.077 3.884 3.960 0.002 0.000 0.271 111 G HA3 -0.077 3.884 3.960 0.002 0.000 0.271 111 G C 0.529 175.375 174.900 -0.089 0.000 1.236 111 G CA -0.101 44.858 45.100 -0.235 0.000 0.958 111 G HN 0.781 nan 8.290 nan 0.000 0.512 112 H N -1.328 117.702 119.070 -0.067 0.000 2.497 112 H HA 0.166 4.724 4.556 0.002 0.000 0.282 112 H C 2.335 177.642 175.328 -0.035 0.000 1.003 112 H CA 0.944 56.962 56.048 -0.051 0.000 1.307 112 H CB 0.319 30.067 29.762 -0.022 0.000 1.437 112 H HN 0.412 nan 8.280 nan 0.000 0.544 113 R N -0.638 119.852 120.500 -0.017 0.000 2.344 113 R HA 0.546 4.888 4.340 0.002 0.000 0.209 113 R C -0.238 176.033 176.300 -0.049 0.000 0.886 113 R CA 0.455 56.520 56.100 -0.058 0.000 1.040 113 R CB 1.307 31.627 30.300 0.033 0.000 1.114 113 R HN 0.209 nan 8.270 nan 0.000 0.547 114 A N 0.612 123.412 122.820 -0.032 0.000 2.515 114 A HA 0.416 4.738 4.320 0.002 0.000 0.292 114 A C -1.989 175.580 177.584 -0.025 0.000 1.065 114 A CA -0.999 51.024 52.037 -0.024 0.000 0.641 114 A CB 1.140 20.141 19.000 0.002 0.000 1.306 114 A HN -0.022 nan 8.150 nan 0.000 0.441 115 D N 0.445 120.833 120.400 -0.019 0.000 2.340 115 D HA 0.722 5.364 4.640 0.002 0.000 0.240 115 D C -0.772 175.554 176.300 0.044 0.000 1.001 115 D CA -0.150 53.839 54.000 -0.017 0.000 0.888 115 D CB 1.977 42.743 40.800 -0.057 0.000 1.310 115 D HN 0.337 nan 8.370 nan 0.000 0.474 116 S N 0.133 115.896 115.700 0.105 0.000 2.500 116 S HA 0.450 4.922 4.470 0.002 0.000 0.301 116 S C -0.524 174.153 174.600 0.129 0.000 1.092 116 S CA -0.695 57.578 58.200 0.122 0.000 1.030 116 S CB 1.882 65.181 63.200 0.166 0.000 1.031 116 S HN 0.171 nan 8.310 nan 0.000 0.483 117 V N 3.567 123.538 119.914 0.095 0.000 2.333 117 V HA 0.283 4.404 4.120 0.002 0.000 0.274 117 V C 1.336 177.490 176.094 0.100 0.000 1.028 117 V CA -0.099 62.258 62.300 0.094 0.000 0.851 117 V CB 0.888 32.747 31.823 0.059 0.000 1.000 117 V HN 1.148 nan 8.190 nan 0.000 0.456 118 T N 1.652 116.288 114.554 0.136 0.000 3.037 118 T HA 0.178 4.529 4.350 0.002 0.000 0.252 118 T C 0.606 175.344 174.700 0.063 0.000 1.073 118 T CA 0.216 62.380 62.100 0.106 0.000 1.091 118 T CB 0.105 69.064 68.868 0.151 0.000 0.935 118 T HN 0.504 nan 8.240 nan 0.000 0.488 119 N N 0.332 119.073 118.700 0.068 0.000 2.494 119 N HA 0.554 5.296 4.740 0.002 0.000 0.270 119 N C -1.728 173.823 175.510 0.068 0.000 1.285 119 N CA -0.973 52.108 53.050 0.052 0.000 0.812 119 N CB 2.276 40.781 38.487 0.030 0.000 1.557 119 N HN 0.377 nan 8.380 nan 0.000 0.487 120 R N 1.046 121.591 120.500 0.076 0.000 2.564 120 R HA 0.500 4.841 4.340 0.002 0.000 0.284 120 R C -2.064 174.317 176.300 0.134 0.000 1.031 120 R CA -0.598 55.555 56.100 0.088 0.000 0.904 120 R CB 0.859 31.193 30.300 0.057 0.000 1.199 120 R HN 0.782 nan 8.270 nan 0.000 0.443 121 H N 1.466 120.544 119.070 0.013 0.000 3.017 121 H HA 0.333 4.890 4.556 0.002 0.000 0.340 121 H C -1.947 173.380 175.328 -0.003 0.000 1.014 121 H CA -0.517 55.533 56.048 0.004 0.000 1.341 121 H CB 1.604 31.369 29.762 0.006 0.000 1.739 121 H HN 0.700 nan 8.280 nan 0.000 0.506 122 E N 4.357 124.260 120.200 -0.495 0.000 2.224 122 E HA 0.331 4.683 4.350 0.002 0.000 0.265 122 E C -1.241 175.088 176.600 -0.451 0.000 0.878 122 E CA -0.808 55.374 56.400 -0.363 0.000 0.759 122 E CB 1.822 31.427 29.700 -0.159 0.000 1.164 122 E HN 0.640 nan 8.360 nan 0.000 0.414 123 E N 3.046 123.024 120.200 -0.369 0.000 2.266 123 E HA 0.364 4.716 4.350 0.002 0.000 0.268 123 E C -1.615 174.799 176.600 -0.311 0.000 0.879 123 E CA -0.642 55.537 56.400 -0.369 0.000 0.762 123 E CB 1.393 30.890 29.700 -0.338 0.000 1.199 123 E HN 0.274 nan 8.360 nan 0.000 0.422 124 K N 3.411 123.575 120.400 -0.394 0.000 2.394 124 K HA 0.406 4.727 4.320 0.002 0.000 0.260 124 K C -0.972 175.412 176.600 -0.361 0.000 0.967 124 K CA -0.555 55.595 56.287 -0.229 0.000 0.855 124 K CB 1.054 33.511 32.500 -0.072 0.000 1.101 124 K HN 0.320 nan 8.250 nan 0.000 0.433 125 F N 0.476 120.465 119.950 0.064 0.000 2.399 125 F HA 0.286 4.814 4.527 0.002 0.000 0.328 125 F C 1.189 177.049 175.800 0.100 0.000 1.084 125 F CA -0.463 57.586 58.000 0.081 0.000 1.053 125 F CB 1.402 40.455 39.000 0.089 0.000 1.209 125 F HN 0.390 nan 8.300 nan 0.000 0.502 126 S N 0.225 116.077 115.700 0.253 0.000 2.634 126 S HA 0.477 4.948 4.470 0.002 0.000 0.254 126 S C -0.603 174.091 174.600 0.157 0.000 1.299 126 S CA -0.636 57.668 58.200 0.173 0.000 0.974 126 S CB 0.922 64.183 63.200 0.103 0.000 1.001 126 S HN 0.322 nan 8.310 nan 0.000 0.584 127 V N 1.636 121.597 119.914 0.079 0.000 2.577 127 V HA 0.298 4.420 4.120 0.002 0.000 0.303 127 V C -0.703 175.313 176.094 -0.131 0.000 1.042 127 V CA -0.926 61.366 62.300 -0.013 0.000 0.872 127 V CB 2.034 33.858 31.823 0.002 0.000 0.998 127 V HN 0.733 nan 8.190 nan 0.000 0.423 128 D N 1.745 122.004 120.400 -0.235 0.000 2.360 128 D HA 0.131 4.773 4.640 0.002 0.000 0.242 128 D C 1.329 177.377 176.300 -0.420 0.000 1.184 128 D CA 0.253 54.077 54.000 -0.294 0.000 0.930 128 D CB 1.474 42.070 40.800 -0.340 0.000 1.161 128 D HN 0.524 nan 8.370 nan 0.000 0.447 129 S N 0.957 116.487 115.700 -0.283 0.000 2.359 129 S HA -0.247 4.224 4.470 0.002 0.000 0.224 129 S C 2.078 176.544 174.600 -0.224 0.000 1.035 129 S CA 1.560 59.585 58.200 -0.292 0.000 1.018 129 S CB -0.570 62.498 63.200 -0.219 0.000 0.876 129 S HN 0.580 nan 8.310 nan 0.000 0.448 130 Y N 1.984 122.245 120.300 -0.065 0.000 2.228 130 Y HA -0.139 4.412 4.550 0.002 0.000 0.285 130 Y C 1.938 177.835 175.900 -0.005 0.000 1.178 130 Y CA 1.610 59.694 58.100 -0.026 0.000 1.202 130 Y CB -0.947 37.516 38.460 0.006 0.000 0.974 130 Y HN 0.587 nan 8.280 nan 0.000 0.527 131 E N 0.190 120.052 120.200 -0.564 0.000 2.431 131 E HA 0.012 4.363 4.350 0.002 0.000 0.200 131 E C 1.826 178.301 176.600 -0.209 0.000 0.995 131 E CA 0.677 56.908 56.400 -0.280 0.000 0.915 131 E CB -0.481 29.079 29.700 -0.233 0.000 0.930 131 E HN 0.507 nan 8.360 nan 0.000 0.496 132 T N 0.853 115.241 114.554 -0.278 0.000 2.778 132 T HA -0.221 4.130 4.350 0.002 0.000 0.269 132 T C 1.437 176.106 174.700 -0.052 0.000 1.050 132 T CA 1.745 63.695 62.100 -0.250 0.000 1.137 132 T CB -0.491 68.120 68.868 -0.429 0.000 0.860 132 T HN 0.350 nan 8.240 nan 0.000 0.468 133 D N -0.211 120.157 120.400 -0.054 0.000 2.367 133 D HA 0.064 4.706 4.640 0.002 0.000 0.207 133 D C 2.078 178.356 176.300 -0.037 0.000 1.034 133 D CA 0.124 54.133 54.000 0.015 0.000 0.861 133 D CB -0.524 40.284 40.800 0.012 0.000 0.943 133 D HN 0.446 nan 8.370 nan 0.000 0.515 134 Q N -0.101 119.671 119.800 -0.047 0.000 2.079 134 Q HA -0.021 4.320 4.340 0.002 0.000 0.200 134 Q C 2.150 178.085 176.000 -0.108 0.000 0.974 134 Q CA 1.168 56.933 55.803 -0.064 0.000 0.840 134 Q CB -0.103 28.590 28.738 -0.075 0.000 0.898 134 Q HN 0.325 nan 8.270 nan 0.000 0.430 135 M N 0.622 120.160 119.600 -0.104 0.000 2.082 135 M HA -0.226 4.255 4.480 0.002 0.000 0.258 135 M C 1.252 177.299 176.300 -0.421 0.000 1.069 135 M CA 1.389 56.574 55.300 -0.192 0.000 1.102 135 M CB -0.318 32.292 32.600 0.017 0.000 1.336 135 M HN 0.099 nan 8.290 nan 0.000 0.404 136 D N -0.501 119.821 120.400 -0.131 0.000 2.348 136 D HA -0.071 4.570 4.640 0.002 0.000 0.216 136 D C 1.891 178.107 176.300 -0.141 0.000 0.970 136 D CA 1.829 55.771 54.000 -0.097 0.000 0.889 136 D CB 0.043 40.978 40.800 0.224 0.000 0.912 136 D HN 0.560 nan 8.370 nan 0.000 0.524 137 T N -3.294 111.176 114.554 -0.140 0.000 3.010 137 T HA 0.215 4.566 4.350 0.002 0.000 0.252 137 T C 1.722 176.466 174.700 0.074 0.000 0.963 137 T CA -0.224 61.865 62.100 -0.019 0.000 0.952 137 T CB 0.160 68.995 68.868 -0.054 0.000 1.182 137 T HN 0.020 nan 8.240 nan 0.000 0.495 138 I N -1.328 119.277 120.570 0.057 0.000 4.471 138 I HA 0.343 4.514 4.170 0.002 0.000 0.326 138 I C -0.290 175.977 176.117 0.251 0.000 1.300 138 I CA -0.407 60.961 61.300 0.113 0.000 1.237 138 I CB 0.840 38.858 38.000 0.032 0.000 1.195 138 I HN 0.177 nan 8.210 nan 0.000 0.427 139 Y N 1.249 121.547 120.300 -0.004 0.000 4.272 139 Y HA -0.264 4.287 4.550 0.002 0.000 0.232 139 Y C 0.450 176.366 175.900 0.026 0.000 1.149 139 Y CA 0.293 58.408 58.100 0.024 0.000 1.961 139 Y CB -1.897 36.604 38.460 0.069 0.000 1.611 139 Y HN 0.342 nan 8.280 nan 0.000 0.682 140 Q N -0.271 119.558 119.800 0.050 0.000 2.301 140 Q HA 0.730 5.071 4.340 0.002 0.000 0.267 140 Q C 0.126 176.061 176.000 -0.109 0.000 1.035 140 Q CA -0.180 55.618 55.803 -0.008 0.000 0.856 140 Q CB 2.524 31.245 28.738 -0.027 0.000 1.337 140 Q HN 0.411 nan 8.270 nan 0.000 0.450 141 c N -1.379 117.130 118.600 -0.152 0.000 3.321 141 c HA 0.656 5.227 4.570 0.002 0.000 0.363 141 c C -1.078 172.766 174.090 -0.410 0.000 1.705 141 c CA -0.993 55.166 56.329 -0.284 0.000 1.298 141 c CB 0.256 42.720 42.510 -0.076 0.000 2.086 141 c HN 0.826 nan 8.230 nan 0.000 0.438 142 Y N 1.598 121.949 120.300 0.085 0.000 2.352 142 Y HA 0.356 4.908 4.550 0.002 0.000 0.326 142 Y C 1.367 177.311 175.900 0.073 0.000 1.166 142 Y CA -0.299 57.849 58.100 0.080 0.000 1.182 142 Y CB 0.959 39.476 38.460 0.094 0.000 1.216 142 Y HN 0.762 nan 8.280 nan 0.000 0.474 143 N N 0.556 119.404 118.700 0.248 0.000 2.362 143 N HA 0.258 4.999 4.740 0.002 0.000 0.211 143 N C -0.556 175.044 175.510 0.151 0.000 1.170 143 N CA 0.011 53.156 53.050 0.158 0.000 0.828 143 N CB 0.042 38.594 38.487 0.108 0.000 1.034 143 N HN 0.536 nan 8.380 nan 0.000 0.475 144 A N -0.661 122.268 122.820 0.181 0.000 2.437 144 A HA 0.844 5.165 4.320 0.002 0.000 0.292 144 A C -1.206 176.439 177.584 0.103 0.000 1.173 144 A CA -0.679 51.424 52.037 0.110 0.000 0.785 144 A CB 1.816 20.843 19.000 0.044 0.000 1.351 144 A HN 0.024 nan 8.150 nan 0.000 0.431 145 V N 0.691 120.635 119.914 0.049 0.000 2.752 145 V HA 0.416 4.537 4.120 0.002 0.000 0.302 145 V C -0.557 175.484 176.094 -0.089 0.000 1.133 145 V CA -0.620 61.676 62.300 -0.007 0.000 0.919 145 V CB 1.899 33.695 31.823 -0.044 0.000 1.026 145 V HN 0.928 nan 8.190 nan 0.000 0.429 146 K N 5.604 125.947 120.400 -0.095 0.000 2.328 146 K HA 0.937 5.258 4.320 0.002 0.000 0.246 146 K C -0.897 175.641 176.600 -0.103 0.000 0.955 146 K CA -0.704 55.514 56.287 -0.115 0.000 0.817 146 K CB 2.163 34.623 32.500 -0.067 0.000 1.208 146 K HN 0.826 nan 8.250 nan 0.000 0.432 147 M N -0.779 118.763 119.600 -0.097 0.000 2.949 147 M HA 0.407 4.888 4.480 0.002 0.000 0.270 147 M C -1.622 174.668 176.300 -0.016 0.000 1.221 147 M CA -0.783 54.502 55.300 -0.026 0.000 0.818 147 M CB 1.940 34.556 32.600 0.026 0.000 1.635 147 M HN 0.442 nan 8.290 nan 0.000 0.492 148 T N 0.706 115.270 114.554 0.016 0.000 2.841 148 T HA 0.699 5.050 4.350 0.002 0.000 0.285 148 T C -1.044 173.675 174.700 0.032 0.000 0.991 148 T CA -0.702 61.405 62.100 0.013 0.000 0.966 148 T CB 1.847 70.719 68.868 0.007 0.000 0.962 148 T HN 0.709 nan 8.240 nan 0.000 0.438 149 K N 2.411 122.828 120.400 0.029 0.000 2.463 149 K HA 0.390 4.711 4.320 0.002 0.000 0.255 149 K C -0.509 176.107 176.600 0.026 0.000 0.942 149 K CA -0.428 55.883 56.287 0.039 0.000 0.814 149 K CB 0.503 33.035 32.500 0.053 0.000 1.122 149 K HN 0.625 nan 8.250 nan 0.000 0.425 150 D N 4.205 124.620 120.400 0.025 0.000 2.704 150 D HA -0.235 4.406 4.640 0.002 0.000 0.232 150 D C 0.695 177.002 176.300 0.011 0.000 1.183 150 D CA 1.649 55.659 54.000 0.017 0.000 0.647 150 D CB -1.094 39.717 40.800 0.017 0.000 1.013 150 D HN 1.037 nan 8.370 nan 0.000 0.415 151 G N -1.096 107.710 108.800 0.010 0.000 2.377 151 G HA2 -0.357 3.605 3.960 0.002 0.000 0.250 151 G HA3 -0.357 3.605 3.960 0.002 0.000 0.250 151 G C 0.486 175.385 174.900 -0.002 0.000 1.039 151 G CA 0.505 45.607 45.100 0.003 0.000 0.625 151 G HN 0.490 nan 8.290 nan 0.000 0.526 152 L N 1.356 122.579 121.223 -0.001 0.000 2.395 152 L HA 0.541 4.882 4.340 0.002 0.000 0.269 152 L C 0.955 177.815 176.870 -0.017 0.000 1.133 152 L CA 0.359 55.193 54.840 -0.009 0.000 0.812 152 L CB 1.413 43.469 42.059 -0.006 0.000 1.125 152 L HN 0.305 nan 8.230 nan 0.000 0.452 153 T N 3.525 118.059 114.554 -0.033 0.000 2.829 153 T HA 0.481 4.832 4.350 0.002 0.000 0.282 153 T C -0.223 174.426 174.700 -0.086 0.000 0.990 153 T CA -0.648 61.420 62.100 -0.053 0.000 1.028 153 T CB 0.621 69.454 68.868 -0.058 0.000 0.951 153 T HN 0.590 nan 8.240 nan 0.000 0.460 154 R N 2.501 122.927 120.500 -0.122 0.000 2.670 154 R HA 0.813 5.154 4.340 0.002 0.000 0.289 154 R C -1.298 174.776 176.300 -0.376 0.000 0.965 154 R CA -1.064 54.897 56.100 -0.232 0.000 0.899 154 R CB 2.308 32.496 30.300 -0.187 0.000 1.173 154 R HN 0.496 nan 8.270 nan 0.000 0.456 155 V N 2.888 122.467 119.914 -0.560 0.000 2.932 155 V HA 0.562 4.684 4.120 0.002 0.000 0.307 155 V C -1.973 173.680 176.094 -0.735 0.000 1.147 155 V CA -0.657 61.325 62.300 -0.530 0.000 0.951 155 V CB 2.083 33.760 31.823 -0.243 0.000 1.031 155 V HN 0.734 nan 8.190 nan 0.000 0.426 156 Y N 4.710 124.976 120.300 -0.057 0.000 2.425 156 Y HA 0.793 5.345 4.550 0.002 0.000 0.344 156 Y C -0.102 175.796 175.900 -0.004 0.000 0.969 156 Y CA -0.823 57.268 58.100 -0.015 0.000 1.052 156 Y CB 2.268 40.717 38.460 -0.019 0.000 1.215 156 Y HN 0.683 nan 8.280 nan 0.000 0.451 157 V N 1.636 121.644 119.914 0.156 0.000 2.925 157 V HA 0.471 4.593 4.120 0.002 0.000 0.311 157 V C -0.882 175.267 176.094 0.092 0.000 1.104 157 V CA -0.811 61.551 62.300 0.104 0.000 0.954 157 V CB 2.016 33.870 31.823 0.051 0.000 1.022 157 V HN 0.784 nan 8.190 nan 0.000 0.427 158 D N 4.005 124.447 120.400 0.071 0.000 2.658 158 D HA 0.133 4.774 4.640 0.002 0.000 0.230 158 D C 1.031 177.297 176.300 -0.057 0.000 1.118 158 D CA 1.458 55.475 54.000 0.028 0.000 0.848 158 D CB 0.113 40.925 40.800 0.020 0.000 1.160 158 D HN 0.743 nan 8.370 nan 0.000 0.497 159 R N 2.471 122.890 120.500 -0.135 0.000 3.875 159 R HA -0.211 4.130 4.340 0.002 0.000 0.321 159 R C -0.390 175.816 176.300 -0.157 0.000 1.196 159 R CA 0.724 56.532 56.100 -0.486 0.000 0.868 159 R CB -1.545 28.360 30.300 -0.658 0.000 1.333 159 R HN 0.694 nan 8.270 nan 0.000 0.522 160 D N -2.485 117.932 120.400 0.029 0.000 2.882 160 D HA -0.193 4.449 4.640 0.002 0.000 0.229 160 D C 0.828 177.143 176.300 0.025 0.000 1.167 160 D CA 1.698 55.744 54.000 0.077 0.000 0.759 160 D CB -1.147 39.738 40.800 0.142 0.000 1.088 160 D HN 0.731 nan 8.370 nan 0.000 0.425 161 G N -0.519 108.272 108.800 -0.015 0.000 3.075 161 G HA2 0.584 4.546 3.960 0.002 0.000 0.156 161 G HA3 0.584 4.546 3.960 0.002 0.000 0.156 161 G C 0.294 175.192 174.900 -0.002 0.000 1.403 161 G CA 0.183 45.273 45.100 -0.017 0.000 1.033 161 G HN 0.416 nan 8.290 nan 0.000 0.589 162 V N -1.339 118.573 119.914 -0.002 0.000 2.834 162 V HA 0.579 4.700 4.120 0.002 0.000 0.313 162 V C -0.118 175.986 176.094 0.017 0.000 1.060 162 V CA -1.236 61.067 62.300 0.004 0.000 0.989 162 V CB 1.572 33.397 31.823 0.003 0.000 1.041 162 V HN 0.509 nan 8.190 nan 0.000 0.459 163 N N 3.261 121.967 118.700 0.009 0.000 2.400 163 N HA 0.311 5.052 4.740 0.002 0.000 0.267 163 N C -0.368 175.183 175.510 0.069 0.000 1.208 163 N CA -0.087 52.976 53.050 0.022 0.000 0.951 163 N CB -0.527 37.929 38.487 -0.052 0.000 1.227 163 N HN 0.856 nan 8.380 nan 0.000 0.488 164 I N -1.343 119.309 120.570 0.137 0.000 3.522 164 I HA 0.613 4.785 4.170 0.002 0.000 0.292 164 I C -0.127 176.165 176.117 0.292 0.000 1.147 164 I CA -1.023 60.385 61.300 0.179 0.000 1.032 164 I CB 1.426 39.487 38.000 0.100 0.000 1.337 164 I HN 0.024 nan 8.210 nan 0.000 0.496 165 T N 2.151 116.816 114.554 0.185 0.000 2.867 165 T HA 0.621 4.972 4.350 0.002 0.000 0.282 165 T C -0.288 174.437 174.700 0.041 0.000 1.000 165 T CA -0.459 61.683 62.100 0.069 0.000 1.042 165 T CB 1.692 70.580 68.868 0.034 0.000 0.973 165 T HN 0.604 nan 8.240 nan 0.000 0.465 166 V N 0.722 120.639 119.914 0.005 0.000 3.078 166 V HA 0.676 4.797 4.120 0.002 0.000 0.311 166 V C -0.721 175.398 176.094 0.042 0.000 1.138 166 V CA -1.298 61.023 62.300 0.035 0.000 1.007 166 V CB 2.207 34.061 31.823 0.051 0.000 1.045 166 V HN 0.720 nan 8.190 nan 0.000 0.432 167 N N 1.934 120.677 118.700 0.071 0.000 2.479 167 N HA 0.519 5.260 4.740 0.002 0.000 0.285 167 N C -0.853 174.742 175.510 0.141 0.000 1.075 167 N CA -0.364 52.754 53.050 0.113 0.000 0.967 167 N CB 2.048 40.606 38.487 0.118 0.000 1.137 167 N HN 0.677 nan 8.380 nan 0.000 0.472 168 L N 2.628 123.973 121.223 0.204 0.000 2.261 168 L HA 0.299 4.641 4.340 0.002 0.000 0.289 168 L C 0.630 177.632 176.870 0.220 0.000 1.059 168 L CA -0.414 54.559 54.840 0.222 0.000 0.816 168 L CB 0.267 42.494 42.059 0.281 0.000 1.191 168 L HN 0.188 nan 8.230 nan 0.000 0.431 169 K N 3.723 124.198 120.400 0.126 0.000 2.110 169 K HA 0.463 4.785 4.320 0.002 0.000 0.263 169 K C -2.393 174.180 176.600 -0.044 0.000 0.975 169 K CA -1.973 54.321 56.287 0.012 0.000 0.895 169 K CB 1.313 33.834 32.500 0.034 0.000 1.060 169 K HN 0.160 nan 8.250 nan 0.000 0.448 170 P HA -0.078 nan 4.420 nan 0.000 0.266 170 P C -0.180 176.992 177.300 -0.213 0.000 1.186 170 P CA 0.446 63.363 63.100 -0.305 0.000 0.767 170 P CB 0.372 31.873 31.700 -0.332 0.000 0.820 171 T N -0.791 113.612 114.554 -0.252 0.000 2.807 171 T HA 0.730 5.082 4.350 0.002 0.000 0.277 171 T C 0.341 174.949 174.700 -0.153 0.000 1.006 171 T CA -0.881 61.129 62.100 -0.151 0.000 1.006 171 T CB 1.019 69.816 68.868 -0.117 0.000 1.274 171 T HN 0.342 nan 8.240 nan 0.000 0.569 172 G N -1.752 106.986 108.800 -0.103 0.000 2.528 172 G HA2 0.644 4.605 3.960 0.002 0.000 0.289 172 G HA3 0.644 4.605 3.960 0.002 0.000 0.289 172 G C -0.099 174.745 174.900 -0.093 0.000 1.192 172 G CA -0.319 44.728 45.100 -0.087 0.000 0.921 172 G HN 1.111 nan 8.290 nan 0.000 0.512 173 G N -1.412 107.340 108.800 -0.080 0.000 2.634 173 G HA2 0.467 4.428 3.960 0.002 0.000 0.309 173 G HA3 0.467 4.428 3.960 0.002 0.000 0.309 173 G C -0.845 174.023 174.900 -0.053 0.000 1.299 173 G CA -1.072 43.985 45.100 -0.073 0.000 0.798 173 G HN 0.653 nan 8.290 nan 0.000 0.490 174 L N 1.182 122.377 121.223 -0.047 0.000 2.485 174 L HA 0.396 4.738 4.340 0.002 0.000 0.275 174 L C 1.455 178.306 176.870 -0.032 0.000 1.207 174 L CA -0.319 54.501 54.840 -0.033 0.000 0.855 174 L CB 0.845 42.888 42.059 -0.027 0.000 1.114 174 L HN 0.773 nan 8.230 nan 0.000 0.485 175 A N 3.825 126.631 122.820 -0.023 0.000 2.581 175 A HA -0.138 4.184 4.320 0.002 0.000 0.257 175 A C 1.191 178.763 177.584 -0.019 0.000 1.022 175 A CA 0.373 52.399 52.037 -0.019 0.000 0.812 175 A CB -0.455 18.538 19.000 -0.012 0.000 0.918 175 A HN 0.998 nan 8.150 nan 0.000 0.516 176 N N 0.216 118.903 118.700 -0.022 0.000 2.708 176 N HA -0.175 4.566 4.740 0.002 0.000 0.251 176 N C 0.579 176.073 175.510 -0.027 0.000 1.123 176 N CA 1.519 54.556 53.050 -0.021 0.000 0.739 176 N CB -1.034 37.445 38.487 -0.013 0.000 1.113 176 N HN 1.143 nan 8.380 nan 0.000 0.561 177 G N -0.629 108.150 108.800 -0.035 0.000 2.702 177 G HA2 0.581 4.542 3.960 0.002 0.000 0.254 177 G HA3 0.581 4.542 3.960 0.002 0.000 0.254 177 G C 0.453 175.320 174.900 -0.055 0.000 1.380 177 G CA 0.025 45.100 45.100 -0.042 0.000 1.042 177 G HN 0.459 nan 8.290 nan 0.000 0.557 178 V N -1.522 118.354 119.914 -0.063 0.000 3.061 178 V HA 0.323 4.444 4.120 0.002 0.000 0.306 178 V C -0.155 175.883 176.094 -0.093 0.000 1.118 178 V CA -0.314 61.942 62.300 -0.074 0.000 1.231 178 V CB 0.200 31.976 31.823 -0.079 0.000 0.956 178 V HN 0.580 nan 8.190 nan 0.000 0.499 179 R N 4.045 124.481 120.500 -0.106 0.000 2.445 179 R HA 0.630 4.971 4.340 0.002 0.000 0.308 179 R C -0.516 175.627 176.300 -0.262 0.000 0.961 179 R CA -0.599 55.387 56.100 -0.190 0.000 0.862 179 R CB 1.894 32.093 30.300 -0.168 0.000 1.144 179 R HN 0.841 nan 8.270 nan 0.000 0.447 180 R N 1.880 122.149 120.500 -0.385 0.000 2.854 180 R HA 0.496 4.837 4.340 0.002 0.000 0.271 180 R C -0.964 174.925 176.300 -0.684 0.000 0.996 180 R CA -0.863 55.023 56.100 -0.355 0.000 0.961 180 R CB 1.530 31.728 30.300 -0.170 0.000 1.182 180 R HN 0.455 nan 8.270 nan 0.000 0.479 181 Y N -0.170 120.116 120.300 -0.023 0.000 2.391 181 Y HA 0.640 5.192 4.550 0.002 0.000 0.341 181 Y C -0.073 175.833 175.900 0.010 0.000 0.965 181 Y CA -0.810 57.275 58.100 -0.025 0.000 1.067 181 Y CB 2.348 40.840 38.460 0.052 0.000 1.199 181 Y HN 0.718 nan 8.280 nan 0.000 0.450 182 A N 0.818 123.703 122.820 0.108 0.000 2.386 182 A HA 0.684 5.005 4.320 0.002 0.000 0.308 182 A C 0.366 178.010 177.584 0.100 0.000 1.128 182 A CA -0.102 51.990 52.037 0.092 0.000 0.789 182 A CB 1.199 20.225 19.000 0.043 0.000 1.325 182 A HN 0.802 nan 8.150 nan 0.000 0.437 183 S N -1.055 114.701 115.700 0.092 0.000 2.524 183 S HA 0.236 4.708 4.470 0.002 0.000 0.222 183 S C 0.265 174.906 174.600 0.069 0.000 1.040 183 S CA 0.178 58.430 58.200 0.087 0.000 0.915 183 S CB 0.287 63.541 63.200 0.091 0.000 0.831 183 S HN 0.566 nan 8.310 nan 0.000 0.492 184 Q N 2.329 122.167 119.800 0.063 0.000 2.444 184 Q HA 0.369 4.710 4.340 0.002 0.000 0.251 184 Q C -0.129 175.900 176.000 0.049 0.000 0.939 184 Q CA 0.010 55.846 55.803 0.056 0.000 0.740 184 Q CB 1.391 30.165 28.738 0.060 0.000 1.308 184 Q HN 0.400 nan 8.270 nan 0.000 0.461 185 T N -0.827 113.752 114.554 0.040 0.000 3.169 185 T HA 0.330 4.681 4.350 0.002 0.000 0.250 185 T C 0.295 175.016 174.700 0.036 0.000 1.111 185 T CA 0.110 62.229 62.100 0.031 0.000 1.010 185 T CB 0.416 69.295 68.868 0.020 0.000 0.984 185 T HN 0.330 nan 8.240 nan 0.000 0.537 186 E N 0.691 120.919 120.200 0.048 0.000 2.212 186 E HA 0.604 4.956 4.350 0.002 0.000 0.268 186 E C -1.406 175.243 176.600 0.080 0.000 0.902 186 E CA -0.982 55.453 56.400 0.059 0.000 0.779 186 E CB 2.269 32.007 29.700 0.063 0.000 1.172 186 E HN 0.225 nan 8.360 nan 0.000 0.409 187 L N 3.213 124.488 121.223 0.087 0.000 2.317 187 L HA 0.382 4.723 4.340 0.002 0.000 0.281 187 L C -1.348 175.618 176.870 0.161 0.000 1.024 187 L CA -0.680 54.224 54.840 0.108 0.000 0.810 187 L CB 0.682 42.784 42.059 0.071 0.000 1.240 187 L HN 0.492 nan 8.230 nan 0.000 0.427 188 Y N 5.472 125.797 120.300 0.041 0.000 2.383 188 Y HA 0.395 4.947 4.550 0.002 0.000 0.344 188 Y C -0.400 175.527 175.900 0.045 0.000 0.986 188 Y CA -1.191 56.934 58.100 0.043 0.000 1.175 188 Y CB 0.577 39.067 38.460 0.049 0.000 1.152 188 Y HN 0.759 nan 8.280 nan 0.000 0.511 189 D N 4.563 124.814 120.400 -0.248 0.000 3.453 189 D HA 0.235 4.876 4.640 0.002 0.000 0.312 189 D C -1.342 174.831 176.300 -0.212 0.000 1.349 189 D CA -0.303 53.566 54.000 -0.217 0.000 0.739 189 D CB -0.331 40.432 40.800 -0.061 0.000 1.312 189 D HN 0.531 nan 8.370 nan 0.000 0.628 190 A N 1.482 124.095 122.820 -0.345 0.000 2.288 190 A HA 0.659 4.980 4.320 0.002 0.000 0.320 190 A C -2.562 174.934 177.584 -0.146 0.000 1.217 190 A CA -1.410 50.520 52.037 -0.178 0.000 0.840 190 A CB 0.793 19.727 19.000 -0.110 0.000 1.179 190 A HN 0.062 nan 8.150 nan 0.000 0.504 191 P HA 0.126 nan 4.420 nan 0.000 0.262 191 P C 0.815 178.067 177.300 -0.080 0.000 1.182 191 P CA 0.565 63.607 63.100 -0.097 0.000 0.761 191 P CB 0.461 32.098 31.700 -0.104 0.000 0.795 192 G N 3.188 111.946 108.800 -0.070 0.000 2.720 192 G HA2 -0.067 3.894 3.960 0.002 0.000 0.237 192 G HA3 -0.067 3.894 3.960 0.002 0.000 0.237 192 G C 0.960 175.825 174.900 -0.058 0.000 1.239 192 G CA -0.555 44.520 45.100 -0.043 0.000 0.847 192 G HN 0.607 nan 8.290 nan 0.000 0.593 193 R N -0.644 119.834 120.500 -0.036 0.000 2.310 193 R HA 0.105 4.446 4.340 0.002 0.000 0.202 193 R C -0.100 176.172 176.300 -0.047 0.000 0.933 193 R CA -0.130 55.947 56.100 -0.039 0.000 1.054 193 R CB -0.175 30.114 30.300 -0.018 0.000 0.985 193 R HN 0.183 nan 8.270 nan 0.000 0.489 194 V N 2.442 122.325 119.914 -0.052 0.000 2.383 194 V HA 0.102 4.224 4.120 0.002 0.000 0.275 194 V C 0.413 176.452 176.094 -0.092 0.000 1.036 194 V CA -0.729 61.541 62.300 -0.050 0.000 0.889 194 V CB 1.515 33.323 31.823 -0.026 0.000 0.985 194 V HN 0.228 nan 8.190 nan 0.000 0.459 195 E N 3.764 123.919 120.200 -0.074 0.000 2.442 195 E HA 0.301 4.652 4.350 0.002 0.000 0.262 195 E C 0.808 177.341 176.600 -0.111 0.000 1.004 195 E CA 0.676 57.019 56.400 -0.096 0.000 0.928 195 E CB 0.522 30.216 29.700 -0.009 0.000 0.937 195 E HN 1.157 nan 8.360 nan 0.000 0.446 196 A N 2.414 125.107 122.820 -0.212 0.000 2.914 196 A HA -0.167 4.154 4.320 0.002 0.000 0.280 196 A C 0.071 177.612 177.584 -0.071 0.000 1.447 196 A CA 1.261 53.226 52.037 -0.120 0.000 0.759 196 A CB -2.440 16.585 19.000 0.042 0.000 1.034 196 A HN 0.675 nan 8.150 nan 0.000 0.529 197 T N -3.016 111.359 114.554 -0.299 0.000 2.923 197 T HA 0.658 5.009 4.350 0.002 0.000 0.311 197 T C -0.651 173.951 174.700 -0.164 0.000 1.183 197 T CA -0.668 61.384 62.100 -0.080 0.000 1.020 197 T CB 1.280 70.142 68.868 -0.010 0.000 1.165 197 T HN 0.774 nan 8.240 nan 0.000 0.482 198 Y N 0.967 121.378 120.300 0.185 0.000 2.308 198 Y HA 0.696 5.247 4.550 0.002 0.000 0.329 198 Y C 1.108 177.052 175.900 0.074 0.000 1.111 198 Y CA -0.628 57.574 58.100 0.171 0.000 1.179 198 Y CB 1.322 39.882 38.460 0.168 0.000 1.201 198 Y HN 0.551 nan 8.280 nan 0.000 0.483 199 R N 0.399 121.011 120.500 0.185 0.000 2.807 199 R HA 0.553 4.894 4.340 0.002 0.000 0.276 199 R C -1.018 175.345 176.300 0.104 0.000 0.979 199 R CA -0.842 55.323 56.100 0.109 0.000 0.928 199 R CB 2.008 32.332 30.300 0.040 0.000 1.191 199 R HN 0.676 nan 8.270 nan 0.000 0.471 200 T N 1.649 116.256 114.554 0.089 0.000 2.809 200 T HA 0.483 4.834 4.350 0.002 0.000 0.284 200 T C -0.887 173.861 174.700 0.081 0.000 0.992 200 T CA -0.901 61.250 62.100 0.085 0.000 0.957 200 T CB 0.676 69.602 68.868 0.096 0.000 0.942 200 T HN 0.274 nan 8.240 nan 0.000 0.439 201 R N 3.666 124.194 120.500 0.047 0.000 2.445 201 R HA 0.506 4.848 4.340 0.002 0.000 0.308 201 R C -0.305 176.120 176.300 0.209 0.000 0.961 201 R CA -0.675 55.459 56.100 0.057 0.000 0.862 201 R CB 1.664 31.752 30.300 -0.353 0.000 1.144 201 R HN 0.676 nan 8.270 nan 0.000 0.447 202 T N 1.420 116.179 114.554 0.341 0.000 2.829 202 T HA 0.329 4.681 4.350 0.002 0.000 0.282 202 T C -0.165 174.710 174.700 0.292 0.000 0.990 202 T CA -0.120 62.143 62.100 0.272 0.000 1.028 202 T CB 1.281 70.293 68.868 0.240 0.000 0.951 202 T HN 0.517 nan 8.240 nan 0.000 0.460 203 T N 2.338 117.016 114.554 0.206 0.000 2.886 203 T HA 0.692 5.043 4.350 0.002 0.000 0.292 203 T C -1.243 173.526 174.700 0.114 0.000 1.012 203 T CA -0.518 61.678 62.100 0.161 0.000 0.982 203 T CB 0.995 69.970 68.868 0.178 0.000 1.018 203 T HN 0.313 nan 8.240 nan 0.000 0.451 204 V N 4.712 124.686 119.914 0.100 0.000 2.735 204 V HA 0.695 4.817 4.120 0.002 0.000 0.310 204 V C -0.606 175.545 176.094 0.094 0.000 1.061 204 V CA -0.944 61.417 62.300 0.101 0.000 0.913 204 V CB 2.150 34.042 31.823 0.115 0.000 1.005 204 V HN 0.963 nan 8.190 nan 0.000 0.428 205 N N 2.148 120.906 118.700 0.097 0.000 2.371 205 N HA 0.473 5.215 4.740 0.002 0.000 0.291 205 N C -1.046 174.527 175.510 0.105 0.000 1.053 205 N CA -0.272 52.833 53.050 0.091 0.000 0.870 205 N CB 1.541 40.073 38.487 0.075 0.000 1.503 205 N HN 0.670 nan 8.380 nan 0.000 0.485 206 c N 3.185 121.849 118.600 0.108 0.000 2.388 206 c HA 0.587 5.158 4.570 0.002 0.000 0.362 206 c C 0.091 174.255 174.090 0.123 0.000 1.266 206 c CA -0.867 55.535 56.329 0.123 0.000 2.028 206 c CB -0.674 41.907 42.510 0.117 0.000 2.440 206 c HN 0.567 nan 8.230 nan 0.000 0.547 207 L N 3.904 125.207 121.223 0.133 0.000 2.406 207 L HA 0.624 4.965 4.340 0.002 0.000 0.272 207 L C -0.922 176.026 176.870 0.130 0.000 0.980 207 L CA -0.319 54.592 54.840 0.117 0.000 0.831 207 L CB 1.097 43.206 42.059 0.084 0.000 1.253 207 L HN 0.683 nan 8.230 nan 0.000 0.406 208 I N 2.876 123.533 120.570 0.144 0.000 2.441 208 I HA 0.401 4.572 4.170 0.002 0.000 0.295 208 I C -0.327 175.839 176.117 0.081 0.000 0.994 208 I CA -0.271 61.081 61.300 0.086 0.000 1.144 208 I CB 2.256 40.339 38.000 0.139 0.000 1.314 208 I HN 0.469 nan 8.210 nan 0.000 0.445 209 T N 3.852 118.394 114.554 -0.020 0.000 2.840 209 T HA 0.268 4.619 4.350 0.002 0.000 0.287 209 T C -0.875 173.803 174.700 -0.038 0.000 0.991 209 T CA -0.645 61.438 62.100 -0.028 0.000 0.964 209 T CB 1.105 69.938 68.868 -0.058 0.000 0.954 209 T HN 0.355 nan 8.240 nan 0.000 0.438 210 D N 4.444 124.848 120.400 0.006 0.000 2.249 210 D HA 0.573 5.215 4.640 0.002 0.000 0.246 210 D C 0.315 176.594 176.300 -0.035 0.000 1.114 210 D CA -0.079 53.924 54.000 0.005 0.000 0.854 210 D CB 1.105 41.951 40.800 0.078 0.000 1.132 210 D HN 0.602 nan 8.370 nan 0.000 0.461 211 M N -0.516 119.051 119.600 -0.056 0.000 3.693 211 M HA 0.524 5.006 4.480 0.002 0.000 0.313 211 M C -1.478 174.748 176.300 -0.123 0.000 1.498 211 M CA -0.947 54.304 55.300 -0.083 0.000 0.845 211 M CB 2.085 34.630 32.600 -0.092 0.000 1.920 211 M HN -0.001 nan 8.290 nan 0.000 0.471 212 M N 0.673 120.176 119.600 -0.161 0.000 2.644 212 M HA 0.897 5.378 4.480 0.002 0.000 0.304 212 M C -1.144 174.953 176.300 -0.339 0.000 1.215 212 M CA -0.830 54.312 55.300 -0.263 0.000 0.871 212 M CB 2.532 35.006 32.600 -0.210 0.000 1.740 212 M HN 0.895 nan 8.290 nan 0.000 0.464 213 A N 1.507 123.956 122.820 -0.619 0.000 2.479 213 A HA 0.893 5.214 4.320 0.002 0.000 0.296 213 A C -1.388 175.883 177.584 -0.522 0.000 1.121 213 A CA -0.777 50.923 52.037 -0.560 0.000 0.743 213 A CB 1.884 20.463 19.000 -0.702 0.000 1.323 213 A HN 0.797 nan 8.150 nan 0.000 0.415 214 K N 0.191 120.493 120.400 -0.163 0.000 2.422 214 K HA 0.694 5.016 4.320 0.002 0.000 0.251 214 K C -1.187 175.498 176.600 0.141 0.000 0.933 214 K CA -0.499 55.787 56.287 -0.002 0.000 0.798 214 K CB 2.222 34.726 32.500 0.007 0.000 1.238 214 K HN 0.617 nan 8.250 nan 0.000 0.428 215 S N 1.527 117.355 115.700 0.214 0.000 2.540 215 S HA 0.433 4.904 4.470 0.002 0.000 0.275 215 S C -1.489 173.221 174.600 0.183 0.000 1.123 215 S CA -0.806 57.509 58.200 0.193 0.000 0.907 215 S CB 1.079 64.439 63.200 0.267 0.000 1.081 215 S HN 0.562 nan 8.310 nan 0.000 0.476 216 N N 1.512 120.177 118.700 -0.058 0.000 2.417 216 N HA 0.437 5.178 4.740 0.002 0.000 0.300 216 N C -0.505 174.644 175.510 -0.602 0.000 1.102 216 N CA -0.287 52.633 53.050 -0.218 0.000 0.886 216 N CB 2.020 40.383 38.487 -0.208 0.000 1.203 216 N HN 0.743 nan 8.380 nan 0.000 0.496 217 S N 1.277 116.434 115.700 -0.905 0.000 2.585 217 S HA 0.334 4.805 4.470 0.002 0.000 0.273 217 S C -1.719 172.562 174.600 -0.531 0.000 1.339 217 S CA -0.680 56.779 58.200 -1.235 0.000 1.028 217 S CB 0.844 63.461 63.200 -0.972 0.000 0.906 217 S HN 0.446 nan 8.310 nan 0.000 0.528 218 P HA 0.303 nan 4.420 nan 0.000 0.244 218 P C -0.719 176.439 177.300 -0.237 0.000 1.632 218 P CA -0.270 62.599 63.100 -0.384 0.000 0.944 218 P CB -1.001 30.626 31.700 -0.122 0.000 1.569 219 F N -0.507 119.380 119.950 -0.104 0.000 3.006 219 F HA -0.148 4.381 4.527 0.002 0.000 0.318 219 F C 0.886 176.645 175.800 -0.068 0.000 0.936 219 F CA 0.004 57.935 58.000 -0.114 0.000 1.151 219 F CB -2.985 35.989 39.000 -0.044 0.000 1.212 219 F HN 0.130 nan 8.300 nan 0.000 0.687 220 D N -0.008 120.415 120.400 0.038 0.000 2.347 220 D HA 0.148 4.789 4.640 0.002 0.000 0.213 220 D C 0.629 177.090 176.300 0.268 0.000 0.985 220 D CA 1.614 55.706 54.000 0.152 0.000 0.879 220 D CB 0.250 41.176 40.800 0.210 0.000 0.919 220 D HN 0.438 nan 8.370 nan 0.000 0.526 221 F N -0.828 119.192 119.950 0.117 0.000 2.944 221 F HA 0.420 4.949 4.527 0.002 0.000 0.324 221 F C -1.977 173.917 175.800 0.158 0.000 1.151 221 F CA -1.701 56.324 58.000 0.040 0.000 0.883 221 F CB 0.560 39.539 39.000 -0.034 0.000 1.341 221 F HN -0.215 nan 8.300 nan 0.000 0.456 222 F N 0.666 120.793 119.950 0.295 0.000 2.685 222 F HA 0.897 5.425 4.527 0.002 0.000 0.315 222 F C -1.845 174.080 175.800 0.208 0.000 1.126 222 F CA -1.262 56.821 58.000 0.139 0.000 0.950 222 F CB 1.466 40.490 39.000 0.041 0.000 1.360 222 F HN 0.810 nan 8.300 nan 0.000 0.469 223 V N 1.032 121.188 119.914 0.403 0.000 2.760 223 V HA 0.779 4.900 4.120 0.002 0.000 0.309 223 V C -0.663 175.501 176.094 0.117 0.000 1.077 223 V CA 0.227 62.650 62.300 0.205 0.000 0.910 223 V CB 1.757 33.678 31.823 0.163 0.000 1.008 223 V HN 1.389 nan 8.190 nan 0.000 0.424 224 T N 1.693 116.275 114.554 0.046 0.000 2.918 224 T HA 0.312 4.664 4.350 0.002 0.000 0.283 224 T C 1.130 175.791 174.700 -0.066 0.000 1.001 224 T CA 0.497 62.578 62.100 -0.031 0.000 1.041 224 T CB 1.233 70.076 68.868 -0.042 0.000 1.028 224 T HN 0.829 nan 8.240 nan 0.000 0.511 225 T N 1.652 116.149 114.554 -0.095 0.000 2.649 225 T HA -0.182 4.169 4.350 0.002 0.000 0.268 225 T C 2.007 176.655 174.700 -0.087 0.000 1.036 225 T CA 2.517 64.564 62.100 -0.088 0.000 1.157 225 T CB -0.964 67.849 68.868 -0.092 0.000 0.861 225 T HN 0.987 nan 8.240 nan 0.000 0.445 226 T N -1.745 112.750 114.554 -0.098 0.000 3.148 226 T HA 0.428 4.779 4.350 0.002 0.000 0.253 226 T C 1.495 176.133 174.700 -0.104 0.000 1.134 226 T CA 0.793 62.831 62.100 -0.103 0.000 1.051 226 T CB 0.274 69.072 68.868 -0.117 0.000 0.959 226 T HN 0.575 nan 8.240 nan 0.000 0.525 227 G N 0.617 109.361 108.800 -0.093 0.000 2.198 227 G HA2 -0.133 3.829 3.960 0.002 0.000 0.156 227 G HA3 -0.133 3.829 3.960 0.002 0.000 0.156 227 G C -0.271 174.581 174.900 -0.080 0.000 1.012 227 G CA -0.571 44.480 45.100 -0.082 0.000 0.692 227 G HN 0.621 nan 8.290 nan 0.000 0.492 228 Q N 0.516 120.260 119.800 -0.094 0.000 2.259 228 Q HA 0.641 4.983 4.340 0.002 0.000 0.246 228 Q C -0.510 175.459 176.000 -0.052 0.000 0.920 228 Q CA 0.007 55.759 55.803 -0.085 0.000 0.895 228 Q CB 1.675 30.315 28.738 -0.163 0.000 1.220 228 Q HN 0.093 nan 8.270 nan 0.000 0.439 229 T N 1.106 115.626 114.554 -0.056 0.000 2.885 229 T HA 0.539 4.890 4.350 0.002 0.000 0.285 229 T C -1.081 173.507 174.700 -0.188 0.000 1.019 229 T CA -0.506 61.525 62.100 -0.115 0.000 1.010 229 T CB 1.316 70.091 68.868 -0.154 0.000 1.022 229 T HN 0.298 nan 8.240 nan 0.000 0.466 230 V N 3.491 123.186 119.914 -0.366 0.000 2.577 230 V HA 0.359 4.480 4.120 0.002 0.000 0.303 230 V C -0.219 175.693 176.094 -0.303 0.000 1.042 230 V CA -0.875 61.157 62.300 -0.447 0.000 0.872 230 V CB 2.029 33.251 31.823 -1.003 0.000 0.998 230 V HN 0.805 nan 8.190 nan 0.000 0.423 231 E N 6.706 126.803 120.200 -0.171 0.000 2.148 231 E HA 0.355 4.706 4.350 0.002 0.000 0.308 231 E C -0.281 176.307 176.600 -0.020 0.000 1.278 231 E CA 0.093 56.459 56.400 -0.056 0.000 1.368 231 E CB 0.244 29.902 29.700 -0.070 0.000 1.229 231 E HN 0.768 nan 8.360 nan 0.000 0.494 232 M N -2.296 117.312 119.600 0.012 0.000 2.853 232 M HA 0.254 4.735 4.480 0.002 0.000 0.273 232 M C -0.868 175.520 176.300 0.147 0.000 1.128 232 M CA -0.755 54.570 55.300 0.042 0.000 0.814 232 M CB 1.670 34.306 32.600 0.060 0.000 1.667 232 M HN -0.123 nan 8.290 nan 0.000 0.519 233 S N 1.821 117.595 115.700 0.123 0.000 2.549 233 S HA 0.309 4.780 4.470 0.002 0.000 0.286 233 S C -1.598 173.017 174.600 0.025 0.000 1.314 233 S CA -0.794 57.470 58.200 0.106 0.000 1.062 233 S CB 0.483 63.762 63.200 0.131 0.000 0.865 233 S HN 0.635 nan 8.310 nan 0.000 0.498 234 P HA -0.004 nan 4.420 nan 0.000 0.230 234 P C 0.247 177.198 177.300 -0.582 0.000 1.158 234 P CA 0.953 63.597 63.100 -0.761 0.000 0.769 234 P CB -0.128 30.564 31.700 -1.682 0.000 0.807 235 F N -1.444 118.387 119.950 -0.198 0.000 2.713 235 F HA 0.222 4.751 4.527 0.002 0.000 0.294 235 F C 0.876 176.691 175.800 0.025 0.000 1.152 235 F CA -0.986 56.931 58.000 -0.138 0.000 1.385 235 F CB -0.339 38.479 39.000 -0.302 0.000 0.981 235 F HN -0.143 nan 8.300 nan 0.000 0.514 236 Y N 2.638 123.002 120.300 0.108 0.000 2.361 236 Y HA 0.443 4.994 4.550 0.002 0.000 0.332 236 Y C -0.301 175.633 175.900 0.056 0.000 1.101 236 Y CA -1.310 56.794 58.100 0.008 0.000 1.137 236 Y CB 0.659 39.037 38.460 -0.136 0.000 1.207 236 Y HN 0.173 nan 8.280 nan 0.000 0.463 237 D N 2.209 122.060 120.400 -0.915 0.000 2.732 237 D HA 0.322 4.964 4.640 0.002 0.000 0.292 237 D C -0.430 175.380 176.300 -0.816 0.000 1.135 237 D CA -0.838 52.842 54.000 -0.534 0.000 1.071 237 D CB 0.709 41.377 40.800 -0.221 0.000 1.457 237 D HN 0.883 nan 8.370 nan 0.000 0.547 238 G N -0.177 108.436 108.800 -0.312 0.000 2.192 238 G HA2 0.181 4.142 3.960 0.002 0.000 0.258 238 G HA3 0.181 4.142 3.960 0.002 0.000 0.258 238 G C 0.569 175.361 174.900 -0.180 0.000 1.185 238 G CA 0.354 45.332 45.100 -0.203 0.000 0.976 238 G HN 0.615 nan 8.290 nan 0.000 0.446 239 K N 0.224 120.560 120.400 -0.106 0.000 3.595 239 K HA -0.172 4.149 4.320 0.002 0.000 0.264 239 K C 0.765 177.357 176.600 -0.012 0.000 1.163 239 K CA 0.669 56.943 56.287 -0.022 0.000 1.011 239 K CB -1.158 31.326 32.500 -0.027 0.000 1.297 239 K HN 0.599 nan 8.250 nan 0.000 0.520 240 N N 2.470 121.125 118.700 -0.076 0.000 2.395 240 N HA -0.051 4.690 4.740 0.002 0.000 0.246 240 N C 1.000 176.580 175.510 0.115 0.000 1.246 240 N CA 0.737 53.783 53.050 -0.006 0.000 0.879 240 N CB 0.681 39.124 38.487 -0.074 0.000 1.098 240 N HN 0.158 nan 8.380 nan 0.000 0.444 241 K N 0.395 120.846 120.400 0.086 0.000 2.504 241 K HA 0.000 4.321 4.320 0.002 0.000 0.195 241 K C 0.170 176.845 176.600 0.125 0.000 1.036 241 K CA 0.271 56.614 56.287 0.093 0.000 0.984 241 K CB 0.118 32.650 32.500 0.053 0.000 0.788 241 K HN 0.386 nan 8.250 nan 0.000 0.488 242 E N 2.313 122.627 120.200 0.189 0.000 2.425 242 E HA -0.007 4.344 4.350 0.002 0.000 0.258 242 E C -0.424 176.258 176.600 0.136 0.000 1.151 242 E CA 0.132 56.658 56.400 0.211 0.000 0.958 242 E CB 0.646 30.524 29.700 0.296 0.000 0.968 242 E HN 0.162 nan 8.360 nan 0.000 0.451 243 T N 1.081 115.667 114.554 0.053 0.000 2.882 243 T HA 0.524 4.875 4.350 0.002 0.000 0.287 243 T C -0.998 173.551 174.700 -0.251 0.000 0.992 243 T CA -0.521 61.513 62.100 -0.109 0.000 1.076 243 T CB -0.008 68.817 68.868 -0.072 0.000 0.961 243 T HN 0.345 nan 8.240 nan 0.000 0.490 244 F N 3.804 123.346 119.950 -0.679 0.000 2.730 244 F HA 0.400 4.929 4.527 0.002 0.000 0.335 244 F C -0.119 175.321 175.800 -0.600 0.000 1.212 244 F CA -0.627 56.923 58.000 -0.750 0.000 1.016 244 F CB 1.242 39.552 39.000 -1.151 0.000 1.290 244 F HN 0.892 nan 8.300 nan 0.000 0.495 245 H N 2.502 121.232 119.070 -0.566 0.000 2.893 245 H HA 0.200 4.758 4.556 0.002 0.000 0.270 245 H C 0.251 175.208 175.328 -0.619 0.000 1.095 245 H CA -0.373 55.378 56.048 -0.495 0.000 1.186 245 H CB 0.594 30.207 29.762 -0.248 0.000 1.562 245 H HN 0.433 nan 8.280 nan 0.000 0.536 246 E N 1.222 120.889 120.200 -0.887 0.000 2.405 246 E HA 0.120 4.471 4.350 0.002 0.000 0.253 246 E C 0.399 176.661 176.600 -0.563 0.000 1.257 246 E CA -0.440 55.587 56.400 -0.622 0.000 0.960 246 E CB 0.864 30.317 29.700 -0.412 0.000 1.077 246 E HN 0.202 nan 8.360 nan 0.000 0.512 247 R N 0.095 120.495 120.500 -0.166 0.000 2.640 247 R HA 0.042 4.383 4.340 0.002 0.000 0.270 247 R C 0.810 177.230 176.300 0.199 0.000 1.024 247 R CA 0.273 56.376 56.100 0.006 0.000 1.085 247 R CB 0.076 30.418 30.300 0.069 0.000 0.963 247 R HN 0.588 nan 8.270 nan 0.000 0.426 248 A N 2.059 125.038 122.820 0.266 0.000 2.172 248 A HA -0.115 4.206 4.320 0.002 0.000 0.216 248 A C 0.644 178.481 177.584 0.421 0.000 1.154 248 A CA 1.576 53.892 52.037 0.466 0.000 0.701 248 A CB -0.080 19.099 19.000 0.298 0.000 0.789 248 A HN 0.784 nan 8.150 nan 0.000 0.465 249 D N -2.038 118.558 120.400 0.326 0.000 2.602 249 D HA 0.013 4.654 4.640 0.002 0.000 0.265 249 D C 0.817 177.266 176.300 0.248 0.000 1.454 249 D CA 0.830 54.980 54.000 0.250 0.000 0.795 249 D CB -0.636 40.264 40.800 0.167 0.000 1.140 249 D HN 0.383 nan 8.370 nan 0.000 0.486 250 S N -0.613 115.269 115.700 0.304 0.000 2.517 250 S HA 0.179 4.650 4.470 0.002 0.000 0.214 250 S C 0.323 175.134 174.600 0.351 0.000 0.991 250 S CA -0.530 57.832 58.200 0.270 0.000 0.906 250 S CB -0.140 63.187 63.200 0.212 0.000 0.789 250 S HN 0.189 nan 8.310 nan 0.000 0.513 251 F N 5.118 125.237 119.950 0.282 0.000 2.404 251 F HA 0.545 5.073 4.527 0.002 0.000 0.339 251 F C 0.144 176.047 175.800 0.173 0.000 1.105 251 F CA -1.075 57.059 58.000 0.223 0.000 1.087 251 F CB 0.908 40.088 39.000 0.300 0.000 1.143 251 F HN 0.368 nan 8.300 nan 0.000 0.491 252 H N 3.846 122.528 119.070 -0.646 0.000 3.037 252 H HA 0.595 5.152 4.556 0.002 0.000 0.336 252 H C -2.157 172.763 175.328 -0.680 0.000 1.323 252 H CA -1.076 54.616 56.048 -0.592 0.000 1.159 252 H CB 1.035 30.656 29.762 -0.235 0.000 1.882 252 H HN 0.667 nan 8.280 nan 0.000 0.535 253 V N 2.282 122.018 119.914 -0.296 0.000 2.604 253 V HA 0.598 4.719 4.120 0.002 0.000 0.305 253 V C -0.827 175.249 176.094 -0.031 0.000 1.043 253 V CA -0.677 61.467 62.300 -0.260 0.000 0.888 253 V CB 1.659 33.299 31.823 -0.305 0.000 0.995 253 V HN 0.765 nan 8.190 nan 0.000 0.429 254 R N 3.401 123.906 120.500 0.007 0.000 2.668 254 R HA 0.648 4.990 4.340 0.002 0.000 0.279 254 R C -0.668 175.684 176.300 0.087 0.000 0.976 254 R CA -0.536 55.623 56.100 0.099 0.000 0.978 254 R CB 1.954 32.384 30.300 0.216 0.000 1.133 254 R HN 0.804 nan 8.270 nan 0.000 0.484 255 T N 1.620 116.238 114.554 0.107 0.000 2.848 255 T HA 0.211 4.563 4.350 0.002 0.000 0.285 255 T C 0.075 174.828 174.700 0.089 0.000 0.995 255 T CA -0.559 61.583 62.100 0.070 0.000 0.970 255 T CB 0.534 69.419 68.868 0.028 0.000 0.976 255 T HN 0.747 nan 8.240 nan 0.000 0.441 256 N N 2.783 121.533 118.700 0.083 0.000 2.727 256 N HA -0.206 4.535 4.740 0.002 0.000 0.251 256 N C -1.068 174.500 175.510 0.097 0.000 1.040 256 N CA 0.128 53.221 53.050 0.071 0.000 0.712 256 N CB -0.616 37.890 38.487 0.032 0.000 0.912 256 N HN 0.615 nan 8.380 nan 0.000 0.545 257 Y N 1.031 121.350 120.300 0.031 0.000 2.309 257 Y HA 0.331 4.882 4.550 0.002 0.000 0.327 257 Y C 0.274 176.206 175.900 0.053 0.000 1.172 257 Y CA 0.054 58.187 58.100 0.055 0.000 1.280 257 Y CB 0.807 39.325 38.460 0.095 0.000 1.234 257 Y HN 0.011 nan 8.280 nan 0.000 0.512 258 K N 6.748 126.816 120.400 -0.553 0.000 2.356 258 K HA 0.375 4.696 4.320 0.002 0.000 0.243 258 K C -1.154 175.358 176.600 -0.148 0.000 1.072 258 K CA 0.034 56.169 56.287 -0.253 0.000 1.014 258 K CB -0.194 32.154 32.500 -0.253 0.000 1.523 258 K HN 0.521 nan 8.250 nan 0.000 0.455 259 I N 2.749 123.375 120.570 0.093 0.000 2.437 259 I HA 0.448 4.619 4.170 0.002 0.000 0.298 259 I C 0.088 176.276 176.117 0.117 0.000 0.984 259 I CA -1.385 60.015 61.300 0.167 0.000 1.214 259 I CB 1.569 39.717 38.000 0.247 0.000 1.365 259 I HN 0.081 nan 8.210 nan 0.000 0.469 260 V N 0.862 120.856 119.914 0.134 0.000 2.876 260 V HA 0.502 4.623 4.120 0.002 0.000 0.312 260 V C -0.535 175.692 176.094 0.222 0.000 1.085 260 V CA -1.030 61.356 62.300 0.144 0.000 0.945 260 V CB 2.058 33.946 31.823 0.108 0.000 1.017 260 V HN 0.542 nan 8.190 nan 0.000 0.428 261 D N 1.327 121.817 120.400 0.151 0.000 2.399 261 D HA 0.061 4.702 4.640 0.002 0.000 0.241 261 D C 0.566 176.882 176.300 0.026 0.000 1.133 261 D CA 0.278 54.362 54.000 0.139 0.000 0.890 261 D CB 1.074 41.932 40.800 0.097 0.000 1.201 261 D HN 0.843 nan 8.370 nan 0.000 0.432 262 Y N 1.515 121.654 120.300 -0.269 0.000 2.298 262 Y HA -0.259 4.292 4.550 0.002 0.000 0.287 262 Y C 1.351 177.066 175.900 -0.308 0.000 1.164 262 Y CA 1.753 59.442 58.100 -0.684 0.000 1.229 262 Y CB 0.218 38.265 38.460 -0.689 0.000 0.977 262 Y HN 0.291 nan 8.280 nan 0.000 0.538 263 D N -0.694 119.647 120.400 -0.098 0.000 2.347 263 D HA -0.058 4.584 4.640 0.002 0.000 0.213 263 D C 0.408 176.640 176.300 -0.114 0.000 0.985 263 D CA 0.657 54.593 54.000 -0.106 0.000 0.879 263 D CB -0.172 40.633 40.800 0.009 0.000 0.919 263 D HN 0.492 nan 8.370 nan 0.000 0.526 264 N N 0.757 119.403 118.700 -0.091 0.000 2.328 264 N HA 0.026 4.767 4.740 0.002 0.000 0.247 264 N C 0.110 175.574 175.510 -0.076 0.000 1.165 264 N CA -0.235 52.776 53.050 -0.064 0.000 0.873 264 N CB 0.931 39.410 38.487 -0.013 0.000 1.125 264 N HN 0.074 nan 8.380 nan 0.000 0.513 265 R N 0.724 121.117 120.500 -0.179 0.000 2.474 265 R HA -0.061 4.281 4.340 0.002 0.000 0.290 265 R C 1.096 177.350 176.300 -0.075 0.000 0.918 265 R CA 1.419 57.427 56.100 -0.154 0.000 1.130 265 R CB -0.152 29.911 30.300 -0.394 0.000 0.881 265 R HN 0.474 nan 8.270 nan 0.000 0.416 266 G N 2.779 111.571 108.800 -0.012 0.000 2.155 266 G HA2 -0.300 3.662 3.960 0.002 0.000 0.257 266 G HA3 -0.300 3.662 3.960 0.002 0.000 0.257 266 G C 0.279 175.167 174.900 -0.020 0.000 0.983 266 G CA 0.635 45.724 45.100 -0.017 0.000 0.676 266 G HN 0.657 nan 8.290 nan 0.000 0.528 267 T N 0.210 114.753 114.554 -0.017 0.000 2.897 267 T HA 0.429 4.780 4.350 0.002 0.000 0.294 267 T C 0.394 175.089 174.700 -0.008 0.000 1.004 267 T CA -0.146 61.946 62.100 -0.013 0.000 1.106 267 T CB 0.651 69.513 68.868 -0.011 0.000 0.949 267 T HN 0.320 nan 8.240 nan 0.000 0.520 268 N N 4.975 123.669 118.700 -0.010 0.000 2.482 268 N HA 0.294 5.035 4.740 0.002 0.000 0.242 268 N C -1.764 173.743 175.510 -0.005 0.000 1.100 268 N CA -1.634 51.408 53.050 -0.012 0.000 0.946 268 N CB 0.471 38.949 38.487 -0.016 0.000 1.227 268 N HN 0.417 nan 8.380 nan 0.000 0.508 269 P HA 0.176 nan 4.420 nan 0.000 0.328 269 P C 0.392 177.699 177.300 0.011 0.000 1.305 269 P CA -0.245 62.862 63.100 0.012 0.000 0.745 269 P CB 1.131 32.846 31.700 0.026 0.000 1.462 270 Q N -1.140 118.674 119.800 0.022 0.000 2.096 270 Q HA 0.209 4.550 4.340 0.002 0.000 0.197 270 Q C 0.343 176.357 176.000 0.024 0.000 0.964 270 Q CA 1.227 57.043 55.803 0.022 0.000 0.838 270 Q CB -0.376 28.378 28.738 0.027 0.000 0.906 270 Q HN 0.823 nan 8.270 nan 0.000 0.444 271 G N 0.775 109.598 108.800 0.038 0.000 2.674 271 G HA2 -0.091 3.871 3.960 0.002 0.000 0.686 271 G HA3 -0.091 3.871 3.960 0.002 0.000 0.686 271 G C -1.192 173.750 174.900 0.069 0.000 1.195 271 G CA -0.194 44.936 45.100 0.050 0.000 0.776 271 G HN 0.328 nan 8.290 nan 0.000 0.654 272 E N -0.277 119.985 120.200 0.103 0.000 2.447 272 E HA 0.702 5.054 4.350 0.002 0.000 0.279 272 E C -0.440 176.213 176.600 0.090 0.000 1.053 272 E CA -1.311 55.142 56.400 0.088 0.000 0.840 272 E CB 1.447 31.202 29.700 0.092 0.000 1.409 272 E HN 0.602 nan 8.360 nan 0.000 0.461 273 R N 1.035 121.557 120.500 0.036 0.000 2.229 273 R HA 0.408 4.749 4.340 0.002 0.000 0.328 273 R C -0.757 175.491 176.300 -0.087 0.000 1.009 273 R CA -0.426 55.670 56.100 -0.007 0.000 0.864 273 R CB 0.850 31.136 30.300 -0.023 0.000 1.085 273 R HN 0.468 nan 8.270 nan 0.000 0.453 274 R N 2.443 122.847 120.500 -0.160 0.000 2.561 274 R HA 0.404 4.745 4.340 0.002 0.000 0.297 274 R C -0.907 175.066 176.300 -0.545 0.000 0.969 274 R CA -0.829 55.037 56.100 -0.391 0.000 0.879 274 R CB 2.229 32.210 30.300 -0.531 0.000 1.178 274 R HN 0.629 nan 8.270 nan 0.000 0.445 275 A N 3.175 125.474 122.820 -0.867 0.000 2.388 275 A HA 0.509 4.831 4.320 0.002 0.000 0.257 275 A C -0.873 176.024 177.584 -1.147 0.000 1.095 275 A CA 0.211 51.591 52.037 -1.094 0.000 0.791 275 A CB 0.146 18.090 19.000 -1.760 0.000 1.029 275 A HN 0.585 nan 8.150 nan 0.000 0.489 276 F N 0.993 120.399 119.950 -0.907 0.000 2.547 276 F HA 0.578 5.106 4.527 0.002 0.000 0.316 276 F C -0.396 175.161 175.800 -0.404 0.000 1.121 276 F CA -0.539 57.074 58.000 -0.646 0.000 0.911 276 F CB 2.292 40.773 39.000 -0.864 0.000 1.179 276 F HN 0.463 nan 8.300 nan 0.000 0.443 277 L N 3.750 125.075 121.223 0.171 0.000 2.410 277 L HA 0.493 4.835 4.340 0.002 0.000 0.270 277 L C -1.234 175.755 176.870 0.198 0.000 0.983 277 L CA -0.373 54.657 54.840 0.316 0.000 0.822 277 L CB 1.690 44.092 42.059 0.571 0.000 1.285 277 L HN 0.457 nan 8.230 nan 0.000 0.409 278 D N 3.902 124.385 120.400 0.138 0.000 2.280 278 D HA 0.264 4.906 4.640 0.002 0.000 0.236 278 D C -0.334 175.930 176.300 -0.060 0.000 1.082 278 D CA -0.177 53.848 54.000 0.041 0.000 0.834 278 D CB 1.272 42.113 40.800 0.068 0.000 1.100 278 D HN 0.332 nan 8.370 nan 0.000 0.486 279 K N 2.081 122.318 120.400 -0.271 0.000 2.618 279 K HA 0.258 4.579 4.320 0.002 0.000 0.207 279 K C 1.093 177.514 176.600 -0.299 0.000 1.058 279 K CA -0.028 56.019 56.287 -0.399 0.000 1.086 279 K CB 0.759 32.701 32.500 -0.930 0.000 0.827 279 K HN 0.756 nan 8.250 nan 0.000 0.481 280 G N 1.235 109.949 108.800 -0.144 0.000 2.990 280 G HA2 -0.416 3.545 3.960 0.002 0.000 0.225 280 G HA3 -0.416 3.545 3.960 0.002 0.000 0.225 280 G C 1.030 175.905 174.900 -0.041 0.000 1.304 280 G CA 1.362 46.427 45.100 -0.058 0.000 0.816 280 G HN 0.388 nan 8.290 nan 0.000 0.528 281 T N -2.071 112.453 114.554 -0.051 0.000 3.044 281 T HA 0.596 4.947 4.350 0.002 0.000 0.260 281 T C 0.278 175.124 174.700 0.244 0.000 1.019 281 T CA 1.035 63.166 62.100 0.052 0.000 0.921 281 T CB 0.221 69.130 68.868 0.068 0.000 1.053 281 T HN 1.914 nan 8.240 nan 0.000 0.533 282 Y N -1.607 118.740 120.300 0.077 0.000 2.677 282 Y HA 0.684 5.235 4.550 0.002 0.000 0.334 282 Y C -1.172 174.830 175.900 0.170 0.000 1.196 282 Y CA -1.467 56.711 58.100 0.130 0.000 1.059 282 Y CB 0.739 39.269 38.460 0.117 0.000 1.315 282 Y HN -0.111 nan 8.280 nan 0.000 0.455 283 T N 2.922 117.677 114.554 0.335 0.000 2.895 283 T HA 0.674 5.025 4.350 0.002 0.000 0.283 283 T C -1.496 173.556 174.700 0.586 0.000 1.014 283 T CA -0.549 61.736 62.100 0.308 0.000 1.037 283 T CB 1.636 70.619 68.868 0.192 0.000 1.006 283 T HN 0.673 nan 8.240 nan 0.000 0.468 284 L N 2.522 124.050 121.223 0.507 0.000 2.386 284 L HA 0.732 5.074 4.340 0.002 0.000 0.271 284 L C -0.490 176.654 176.870 0.457 0.000 0.993 284 L CA -0.154 55.035 54.840 0.581 0.000 0.819 284 L CB 2.094 44.543 42.059 0.650 0.000 1.294 284 L HN 0.849 nan 8.230 nan 0.000 0.414 285 S N 1.838 117.752 115.700 0.356 0.000 2.569 285 S HA 0.889 5.360 4.470 0.002 0.000 0.280 285 S C -1.347 173.413 174.600 0.268 0.000 1.111 285 S CA -0.690 57.444 58.200 -0.111 0.000 0.887 285 S CB 1.471 64.169 63.200 -0.836 0.000 1.095 285 S HN 0.737 nan 8.310 nan 0.000 0.476 286 W N 0.307 121.536 121.300 -0.118 0.000 2.988 286 W HA 0.706 5.367 4.660 0.002 0.000 0.355 286 W C -1.166 175.329 176.519 -0.040 0.000 1.233 286 W CA -1.105 56.246 57.345 0.010 0.000 1.176 286 W CB 0.820 30.414 29.460 0.223 0.000 1.477 286 W HN 0.790 nan 8.180 nan 0.000 0.582 287 K N 1.137 121.629 120.400 0.153 0.000 2.218 287 K HA 0.413 4.734 4.320 0.002 0.000 0.276 287 K C -1.042 175.559 176.600 0.002 0.000 1.022 287 K CA -0.758 55.538 56.287 0.016 0.000 0.946 287 K CB 0.962 33.522 32.500 0.099 0.000 1.000 287 K HN 0.675 nan 8.250 nan 0.000 0.468 288 L N 5.306 126.488 121.223 -0.068 0.000 2.352 288 L HA 0.166 4.507 4.340 0.002 0.000 0.272 288 L C -0.523 176.383 176.870 0.059 0.000 1.109 288 L CA 0.096 54.919 54.840 -0.030 0.000 0.952 288 L CB 0.155 42.159 42.059 -0.091 0.000 1.314 288 L HN 0.565 nan 8.230 nan 0.000 0.427 289 E N 1.850 122.130 120.200 0.133 0.000 2.390 289 E HA 0.127 4.478 4.350 0.002 0.000 0.261 289 E C 0.030 176.724 176.600 0.158 0.000 1.076 289 E CA -0.308 56.188 56.400 0.161 0.000 0.905 289 E CB 0.480 30.334 29.700 0.257 0.000 0.984 289 E HN 0.438 nan 8.360 nan 0.000 0.427 290 N N 1.017 119.743 118.700 0.042 0.000 2.297 290 N HA -0.042 4.699 4.740 0.002 0.000 0.232 290 N C 1.057 176.353 175.510 -0.355 0.000 1.311 290 N CA 0.075 53.079 53.050 -0.077 0.000 0.897 290 N CB 0.354 38.788 38.487 -0.088 0.000 1.137 290 N HN 0.400 nan 8.380 nan 0.000 0.449 291 R N -0.249 119.879 120.500 -0.621 0.000 2.276 291 R HA -0.065 4.276 4.340 0.002 0.000 0.203 291 R C 1.358 177.223 176.300 -0.726 0.000 1.017 291 R CA 1.149 56.454 56.100 -1.326 0.000 1.010 291 R CB -0.280 29.482 30.300 -0.896 0.000 0.900 291 R HN 0.754 nan 8.270 nan 0.000 0.469 292 T N -2.615 111.726 114.554 -0.355 0.000 3.051 292 T HA 0.017 4.368 4.350 0.002 0.000 0.269 292 T C 1.799 176.442 174.700 -0.095 0.000 1.127 292 T CA 0.823 62.819 62.100 -0.173 0.000 1.107 292 T CB -0.072 68.735 68.868 -0.102 0.000 0.898 292 T HN 0.273 nan 8.240 nan 0.000 0.517 293 A N 0.218 122.977 122.820 -0.102 0.000 2.084 293 A HA 0.071 4.392 4.320 0.002 0.000 0.221 293 A C 0.880 178.623 177.584 0.264 0.000 1.161 293 A CA 0.762 52.880 52.037 0.134 0.000 0.653 293 A CB -0.711 18.489 19.000 0.333 0.000 0.802 293 A HN 0.807 nan 8.150 nan 0.000 0.457 294 Y N -1.661 118.659 120.300 0.033 0.000 2.393 294 Y HA 0.517 5.068 4.550 0.002 0.000 0.341 294 Y C -0.610 175.378 175.900 0.146 0.000 0.988 294 Y CA -1.969 56.254 58.100 0.205 0.000 1.078 294 Y CB 1.372 39.949 38.460 0.195 0.000 1.203 294 Y HN 0.108 nan 8.280 nan 0.000 0.453 295 c N 9.616 127.707 118.600 -0.848 0.000 2.364 295 c HA 0.487 5.059 4.570 0.002 0.000 0.324 295 c C -1.623 172.029 174.090 -0.730 0.000 1.234 295 c CA -2.136 53.798 56.329 -0.658 0.000 1.417 295 c CB 0.979 43.350 42.510 -0.231 0.000 2.101 295 c HN 0.865 nan 8.230 nan 0.000 0.466 296 P HA -0.043 nan 4.420 nan 0.000 0.216 296 P C -0.375 176.856 177.300 -0.115 0.000 1.150 296 P CA 1.387 64.414 63.100 -0.122 0.000 0.837 296 P CB -0.006 31.762 31.700 0.113 0.000 0.786 297 L N -2.433 118.688 121.223 -0.170 0.000 2.341 297 L HA 0.666 5.007 4.340 0.002 0.000 0.267 297 L C -0.297 176.574 176.870 0.001 0.000 1.009 297 L CA -1.226 53.533 54.840 -0.135 0.000 0.819 297 L CB 0.921 42.795 42.059 -0.309 0.000 1.323 297 L HN -0.108 nan 8.230 nan 0.000 0.425 298 Q N 0.034 119.898 119.800 0.107 0.000 2.451 298 Q HA 0.435 4.776 4.340 0.002 0.000 0.281 298 Q C -1.103 175.066 176.000 0.282 0.000 1.099 298 Q CA -0.786 55.148 55.803 0.218 0.000 0.806 298 Q CB 1.811 30.628 28.738 0.132 0.000 1.419 298 Q HN 0.797 nan 8.270 nan 0.000 0.427 299 H N 1.483 120.636 119.070 0.138 0.000 2.929 299 H HA -0.020 4.537 4.556 0.002 0.000 0.317 299 H C -0.798 174.435 175.328 -0.157 0.000 1.031 299 H CA 0.582 56.422 56.048 -0.346 0.000 1.466 299 H CB 0.570 30.126 29.762 -0.343 0.000 1.482 299 H HN 0.893 nan 8.280 nan 0.000 0.561 300 W N 4.830 125.552 121.300 -0.963 0.000 2.780 300 W HA 0.177 4.838 4.660 0.002 0.000 0.272 300 W C -0.582 175.595 176.519 -0.571 0.000 1.116 300 W CA 0.489 57.514 57.345 -0.532 0.000 1.600 300 W CB 0.735 29.970 29.460 -0.374 0.000 1.086 300 W HN 0.491 nan 8.180 nan 0.000 0.584 301 Q N -0.055 119.086 119.800 -1.098 0.000 2.435 301 Q HA 0.294 4.636 4.340 0.002 0.000 0.282 301 Q C -1.360 174.042 176.000 -0.997 0.000 1.020 301 Q CA -0.352 54.772 55.803 -1.132 0.000 0.820 301 Q CB 1.750 29.573 28.738 -1.524 0.000 1.436 301 Q HN -0.121 nan 8.270 nan 0.000 0.395 302 T N 0.747 114.791 114.554 -0.851 0.000 2.928 302 T HA 0.715 5.066 4.350 0.002 0.000 0.296 302 T C -1.703 172.672 174.700 -0.542 0.000 1.000 302 T CA -0.260 61.531 62.100 -0.515 0.000 0.989 302 T CB 0.213 69.028 68.868 -0.089 0.000 1.005 302 T HN 0.270 nan 8.240 nan 0.000 0.442 303 F N 4.257 124.189 119.950 -0.031 0.000 2.366 303 F HA 0.372 4.900 4.527 0.002 0.000 0.366 303 F C 1.188 176.990 175.800 0.004 0.000 1.096 303 F CA -1.409 56.588 58.000 -0.005 0.000 1.060 303 F CB 1.186 40.214 39.000 0.047 0.000 1.282 303 F HN 0.616 nan 8.300 nan 0.000 0.450 304 D N 1.416 121.916 120.400 0.166 0.000 2.204 304 D HA -0.187 4.454 4.640 0.002 0.000 0.189 304 D C 0.471 176.800 176.300 0.047 0.000 1.006 304 D CA 2.146 56.190 54.000 0.074 0.000 0.855 304 D CB 0.210 41.045 40.800 0.058 0.000 0.946 304 D HN 0.383 nan 8.370 nan 0.000 0.448 305 S N -1.071 114.675 115.700 0.076 0.000 2.659 305 S HA 0.628 5.099 4.470 0.002 0.000 0.312 305 S C -0.460 174.199 174.600 0.100 0.000 1.114 305 S CA -0.819 57.408 58.200 0.045 0.000 1.063 305 S CB 1.835 65.052 63.200 0.027 0.000 0.996 305 S HN 0.205 nan 8.310 nan 0.000 0.478 306 T N -0.075 114.572 114.554 0.155 0.000 2.923 306 T HA 0.711 5.062 4.350 0.002 0.000 0.311 306 T C -0.862 174.041 174.700 0.338 0.000 1.183 306 T CA -0.760 61.488 62.100 0.246 0.000 1.020 306 T CB 0.814 69.895 68.868 0.356 0.000 1.165 306 T HN 0.552 nan 8.240 nan 0.000 0.482 307 I N 2.175 122.903 120.570 0.263 0.000 2.362 307 I HA 0.611 4.782 4.170 0.002 0.000 0.289 307 I C 0.327 176.525 176.117 0.135 0.000 0.994 307 I CA -0.891 60.544 61.300 0.224 0.000 1.158 307 I CB 1.602 39.673 38.000 0.118 0.000 1.315 307 I HN 0.985 nan 8.210 nan 0.000 0.451 308 A N 4.346 127.190 122.820 0.039 0.000 2.252 308 A HA 0.588 4.910 4.320 0.002 0.000 0.309 308 A C 0.000 177.412 177.584 -0.286 0.000 1.285 308 A CA -0.374 51.384 52.037 -0.464 0.000 0.900 308 A CB 0.524 18.895 19.000 -1.050 0.000 1.157 308 A HN 0.621 nan 8.150 nan 0.000 0.536 309 T N 2.428 116.830 114.554 -0.253 0.000 2.791 309 T HA 0.422 4.774 4.350 0.002 0.000 0.288 309 T C -0.362 174.227 174.700 -0.185 0.000 0.999 309 T CA -0.530 61.523 62.100 -0.078 0.000 0.952 309 T CB 0.318 69.306 68.868 0.199 0.000 0.938 309 T HN 0.666 nan 8.240 nan 0.000 0.444 310 E N 2.954 123.034 120.200 -0.200 0.000 2.319 310 E HA 0.540 4.892 4.350 0.002 0.000 0.268 310 E C 0.406 176.914 176.600 -0.152 0.000 1.050 310 E CA -0.627 55.648 56.400 -0.208 0.000 0.878 310 E CB 1.686 31.280 29.700 -0.176 0.000 1.066 310 E HN 0.868 nan 8.360 nan 0.000 0.406 311 T N -2.205 112.255 114.554 -0.157 0.000 2.618 311 T HA 0.437 4.788 4.350 0.002 0.000 0.286 311 T C 0.949 175.594 174.700 -0.091 0.000 1.027 311 T CA -0.197 61.836 62.100 -0.112 0.000 1.063 311 T CB 0.940 69.730 68.868 -0.131 0.000 1.440 311 T HN 0.356 nan 8.240 nan 0.000 0.505 312 G N 0.818 109.579 108.800 -0.065 0.000 2.605 312 G HA2 0.016 3.977 3.960 0.002 0.000 0.215 312 G HA3 0.016 3.977 3.960 0.002 0.000 0.215 312 G C 1.164 176.033 174.900 -0.052 0.000 1.279 312 G CA 0.942 46.014 45.100 -0.048 0.000 0.831 312 G HN 0.799 nan 8.290 nan 0.000 0.560 313 K N 0.875 121.244 120.400 -0.051 0.000 2.001 313 K HA -0.071 4.250 4.320 0.002 0.000 0.223 313 K C 1.846 178.405 176.600 -0.069 0.000 1.055 313 K CA 1.829 58.087 56.287 -0.049 0.000 0.965 313 K CB -0.524 31.949 32.500 -0.046 0.000 0.730 313 K HN 0.517 nan 8.250 nan 0.000 0.449 314 S N -1.153 114.466 115.700 -0.135 0.000 2.837 314 S HA 0.642 5.113 4.470 0.002 0.000 0.314 314 S C -0.415 174.017 174.600 -0.279 0.000 1.098 314 S CA -1.060 57.033 58.200 -0.178 0.000 0.903 314 S CB 1.214 64.282 63.200 -0.219 0.000 1.310 314 S HN 0.089 nan 8.310 nan 0.000 0.581 315 I N 1.551 121.926 120.570 -0.326 0.000 2.465 315 I HA 0.380 4.551 4.170 0.002 0.000 0.291 315 I C -0.960 174.859 176.117 -0.497 0.000 1.014 315 I CA -0.623 60.397 61.300 -0.466 0.000 1.093 315 I CB 1.704 39.369 38.000 -0.558 0.000 1.267 315 I HN 0.626 nan 8.210 nan 0.000 0.431 316 H N 6.414 125.313 119.070 -0.286 0.000 2.519 316 H HA 0.310 4.868 4.556 0.002 0.000 0.316 316 H C -1.025 174.124 175.328 -0.297 0.000 1.065 316 H CA -0.457 55.490 56.048 -0.168 0.000 1.264 316 H CB 0.949 30.668 29.762 -0.071 0.000 1.413 316 H HN 0.320 nan 8.280 nan 0.000 0.465 317 F N 2.753 122.729 119.950 0.045 0.000 2.351 317 F HA 0.122 4.650 4.527 0.002 0.000 0.362 317 F C 0.643 176.516 175.800 0.121 0.000 1.131 317 F CA -0.542 57.469 58.000 0.019 0.000 1.187 317 F CB 0.838 39.852 39.000 0.024 0.000 1.434 317 F HN 0.199 nan 8.300 nan 0.000 0.553 318 V N 3.496 123.531 119.914 0.201 0.000 2.465 318 V HA 0.585 4.706 4.120 0.002 0.000 0.279 318 V C -0.203 175.968 176.094 0.129 0.000 1.045 318 V CA 0.073 62.470 62.300 0.161 0.000 0.938 318 V CB 1.668 33.575 31.823 0.140 0.000 0.986 318 V HN 0.673 nan 8.190 nan 0.000 0.467 319 T N 3.469 118.012 114.554 -0.018 0.000 2.824 319 T HA 0.318 4.669 4.350 0.002 0.000 0.282 319 T C 0.388 174.953 174.700 -0.225 0.000 0.993 319 T CA -0.462 61.538 62.100 -0.166 0.000 0.967 319 T CB 1.545 70.084 68.868 -0.549 0.000 0.960 319 T HN 0.852 nan 8.240 nan 0.000 0.441 320 D N 2.144 122.490 120.400 -0.091 0.000 2.194 320 D HA -0.067 4.574 4.640 0.002 0.000 0.204 320 D C 1.915 178.112 176.300 -0.173 0.000 0.964 320 D CA 1.033 55.008 54.000 -0.041 0.000 0.846 320 D CB 0.398 41.230 40.800 0.053 0.000 0.962 320 D HN 0.892 nan 8.370 nan 0.000 0.490 321 E N -0.183 119.914 120.200 -0.170 0.000 2.015 321 E HA -0.106 4.246 4.350 0.002 0.000 0.191 321 E C 2.095 178.571 176.600 -0.206 0.000 0.991 321 E CA 1.337 57.665 56.400 -0.120 0.000 0.802 321 E CB -0.918 28.786 29.700 0.006 0.000 0.759 321 E HN 0.132 nan 8.360 nan 0.000 0.447 322 G N 0.500 109.058 108.800 -0.403 0.000 2.708 322 G HA2 -0.179 3.782 3.960 0.002 0.000 0.210 322 G HA3 -0.179 3.782 3.960 0.002 0.000 0.210 322 G C 0.758 175.374 174.900 -0.473 0.000 1.141 322 G CA 0.757 45.637 45.100 -0.368 0.000 0.788 322 G HN 0.387 nan 8.290 nan 0.000 0.531 323 T N -0.236 113.917 114.554 -0.668 0.000 3.852 323 T HA -0.200 4.152 4.350 0.002 0.000 0.361 323 T C 0.422 174.253 174.700 -1.449 0.000 0.759 323 T CA 1.058 62.475 62.100 -1.138 0.000 1.899 323 T CB -1.612 66.928 68.868 -0.547 0.000 1.822 323 T HN 1.190 nan 8.240 nan 0.000 0.778 324 S N -0.798 114.165 115.700 -1.228 0.000 2.625 324 S HA 0.806 5.277 4.470 0.002 0.000 0.271 324 S C -0.693 173.611 174.600 -0.492 0.000 1.161 324 S CA -0.193 57.591 58.200 -0.693 0.000 0.820 324 S CB 2.353 65.247 63.200 -0.509 0.000 1.137 324 S HN 1.211 nan 8.310 nan 0.000 0.470 325 S N 0.196 115.624 115.700 -0.453 0.000 2.649 325 S HA 0.684 5.155 4.470 0.002 0.000 0.274 325 S C -1.495 172.909 174.600 -0.326 0.000 1.176 325 S CA -0.834 57.198 58.200 -0.280 0.000 0.988 325 S CB -0.023 63.189 63.200 0.021 0.000 1.071 325 S HN 0.562 nan 8.310 nan 0.000 0.478 326 F N 2.667 122.731 119.950 0.189 0.000 2.410 326 F HA 0.595 5.123 4.527 0.002 0.000 0.349 326 F C 0.500 176.451 175.800 0.253 0.000 1.117 326 F CA -0.902 57.214 58.000 0.193 0.000 1.104 326 F CB 1.762 40.857 39.000 0.159 0.000 1.122 326 F HN 0.590 nan 8.300 nan 0.000 0.483 327 V N 2.669 122.796 119.914 0.355 0.000 2.483 327 V HA 0.779 4.900 4.120 0.002 0.000 0.295 327 V C -0.594 175.625 176.094 0.209 0.000 1.035 327 V CA 0.006 62.482 62.300 0.293 0.000 0.896 327 V CB 1.741 33.745 31.823 0.303 0.000 0.986 327 V HN 0.830 nan 8.190 nan 0.000 0.447 328 T N 4.288 118.927 114.554 0.142 0.000 2.886 328 T HA 0.355 4.707 4.350 0.002 0.000 0.292 328 T C -0.321 174.435 174.700 0.094 0.000 1.012 328 T CA -0.615 61.575 62.100 0.150 0.000 0.982 328 T CB 1.033 70.046 68.868 0.241 0.000 1.018 328 T HN 0.967 nan 8.240 nan 0.000 0.451 329 N N 3.505 122.265 118.700 0.100 0.000 2.549 329 N HA 0.120 4.861 4.740 0.002 0.000 0.267 329 N C 0.800 176.370 175.510 0.101 0.000 1.182 329 N CA 0.163 53.255 53.050 0.070 0.000 1.019 329 N CB 0.275 38.797 38.487 0.058 0.000 1.380 329 N HN 0.802 nan 8.380 nan 0.000 0.505 330 T N -2.923 111.695 114.554 0.108 0.000 3.254 330 T HA -0.036 4.315 4.350 0.002 0.000 0.267 330 T C 0.766 175.528 174.700 0.103 0.000 0.946 330 T CA 0.622 62.818 62.100 0.158 0.000 0.991 330 T CB -0.155 68.937 68.868 0.372 0.000 1.205 330 T HN 0.390 nan 8.240 nan 0.000 0.494 331 T N 1.018 115.607 114.554 0.058 0.000 3.946 331 T HA -0.200 4.152 4.350 0.002 0.000 0.356 331 T C 0.982 175.712 174.700 0.050 0.000 0.758 331 T CA 0.534 62.647 62.100 0.023 0.000 1.911 331 T CB -2.831 66.043 68.868 0.011 0.000 1.835 331 T HN 1.367 nan 8.240 nan 0.000 0.807 332 V N -2.891 117.084 119.914 0.102 0.000 0.980 332 V HA -0.194 3.927 4.120 0.002 0.000 0.107 332 V C 1.780 177.954 176.094 0.134 0.000 2.649 332 V CA 1.517 63.894 62.300 0.128 0.000 3.556 332 V CB -1.999 29.863 31.823 0.065 0.000 1.226 332 V HN 1.722 nan 8.190 nan 0.000 1.145 333 G N 2.743 111.611 108.800 0.113 0.000 2.734 333 G HA2 0.419 4.381 3.960 0.002 0.000 0.287 333 G HA3 0.419 4.381 3.960 0.002 0.000 0.287 333 G C 0.239 175.084 174.900 -0.092 0.000 0.728 333 G CA 0.241 45.360 45.100 0.032 0.000 1.999 333 G HN 0.930 nan 8.290 nan 0.000 0.535 334 I N -0.539 119.934 120.570 -0.161 0.000 2.471 334 I HA 0.439 4.610 4.170 0.002 0.000 0.286 334 I C -0.198 175.775 176.117 -0.240 0.000 1.079 334 I CA -0.378 60.673 61.300 -0.415 0.000 1.398 334 I CB 0.714 38.579 38.000 -0.225 0.000 1.403 334 I HN 0.239 nan 8.210 nan 0.000 0.530 335 E N 4.839 124.883 120.200 -0.259 0.000 2.284 335 E HA 0.716 5.068 4.350 0.002 0.000 0.255 335 E C -1.220 175.413 176.600 0.056 0.000 1.052 335 E CA -0.904 55.455 56.400 -0.069 0.000 0.904 335 E CB 1.949 31.626 29.700 -0.038 0.000 1.217 335 E HN 0.559 nan 8.360 nan 0.000 0.438 336 L N 1.745 122.995 121.223 0.046 0.000 2.438 336 L HA 0.464 4.805 4.340 0.002 0.000 0.270 336 L C -2.567 174.259 176.870 -0.075 0.000 0.972 336 L CA -1.528 53.339 54.840 0.045 0.000 0.831 336 L CB 1.794 43.873 42.059 0.033 0.000 1.273 336 L HN 0.434 nan 8.230 nan 0.000 0.405 337 P HA 0.496 nan 4.420 nan 0.000 0.281 337 P C -1.135 176.042 177.300 -0.206 0.000 1.264 337 P CA -0.321 62.665 63.100 -0.190 0.000 0.824 337 P CB 2.162 33.723 31.700 -0.231 0.000 1.092 338 D N -0.084 120.147 120.400 -0.282 0.000 3.194 338 D HA 0.170 4.811 4.640 0.002 0.000 0.290 338 D C 1.330 177.455 176.300 -0.292 0.000 1.280 338 D CA 0.433 54.281 54.000 -0.253 0.000 1.058 338 D CB -0.472 40.199 40.800 -0.216 0.000 1.241 338 D HN 0.379 nan 8.370 nan 0.000 0.421 339 A N -0.343 122.191 122.820 -0.476 0.000 2.415 339 A HA 0.214 4.535 4.320 0.002 0.000 0.248 339 A C -0.002 177.359 177.584 -0.371 0.000 1.299 339 A CA -0.016 51.777 52.037 -0.407 0.000 0.899 339 A CB -0.511 18.247 19.000 -0.404 0.000 0.997 339 A HN 0.123 nan 8.150 nan 0.000 0.506 340 F N -0.678 119.180 119.950 -0.152 0.000 2.661 340 F HA 0.289 4.817 4.527 0.002 0.000 0.306 340 F C 1.591 177.262 175.800 -0.216 0.000 1.094 340 F CA -0.813 57.072 58.000 -0.192 0.000 1.254 340 F CB -0.061 38.797 39.000 -0.237 0.000 1.040 340 F HN 0.199 nan 8.300 nan 0.000 0.562 341 K N 0.581 120.952 120.400 -0.050 0.000 2.374 341 K HA -0.276 4.046 4.320 0.002 0.000 0.202 341 K C 2.233 178.797 176.600 -0.060 0.000 1.044 341 K CA 1.488 57.729 56.287 -0.076 0.000 0.933 341 K CB -0.401 32.052 32.500 -0.078 0.000 0.745 341 K HN 0.524 nan 8.250 nan 0.000 0.474 342 c N 0.061 118.635 118.600 -0.043 0.000 2.409 342 c HA -0.059 4.512 4.570 0.002 0.000 0.288 342 c C 2.073 176.126 174.090 -0.062 0.000 1.395 342 c CA -0.032 56.269 56.329 -0.047 0.000 1.792 342 c CB -0.791 41.689 42.510 -0.050 0.000 1.847 342 c HN 0.374 nan 8.230 nan 0.000 0.534 343 I N 0.775 121.278 120.570 -0.112 0.000 2.867 343 I HA 0.004 4.176 4.170 0.002 0.000 0.265 343 I C 2.497 178.567 176.117 -0.078 0.000 1.162 343 I CA 1.024 62.223 61.300 -0.169 0.000 1.471 343 I CB -1.552 36.183 38.000 -0.442 0.000 1.123 343 I HN 0.512 nan 8.210 nan 0.000 0.440 344 E N 1.463 121.627 120.200 -0.060 0.000 2.170 344 E HA -0.393 3.958 4.350 0.002 0.000 0.229 344 E C 1.953 178.572 176.600 0.032 0.000 1.074 344 E CA 2.754 59.155 56.400 0.002 0.000 0.930 344 E CB -0.113 29.582 29.700 -0.009 0.000 0.806 344 E HN 0.517 nan 8.360 nan 0.000 0.478 345 E N 0.207 120.419 120.200 0.021 0.000 2.026 345 E HA -0.321 4.030 4.350 0.002 0.000 0.206 345 E C 2.272 178.906 176.600 0.057 0.000 1.028 345 E CA 2.237 58.657 56.400 0.032 0.000 0.845 345 E CB -0.324 29.390 29.700 0.024 0.000 0.772 345 E HN 0.385 nan 8.360 nan 0.000 0.462 346 Q N -0.003 119.841 119.800 0.073 0.000 2.124 346 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 346 Q C 2.313 178.403 176.000 0.151 0.000 0.977 346 Q CA 1.531 57.395 55.803 0.102 0.000 0.850 346 Q CB -0.086 28.730 28.738 0.132 0.000 0.901 346 Q HN 0.347 nan 8.270 nan 0.000 0.429 347 V N 2.256 122.278 119.914 0.181 0.000 2.392 347 V HA -0.284 3.837 4.120 0.002 0.000 0.249 347 V C 1.919 178.112 176.094 0.164 0.000 1.059 347 V CA 2.396 64.837 62.300 0.236 0.000 1.051 347 V CB -0.679 31.261 31.823 0.195 0.000 0.658 347 V HN 0.716 nan 8.190 nan 0.000 0.455 348 N N -1.399 117.371 118.700 0.116 0.000 2.236 348 N HA -0.031 4.710 4.740 0.002 0.000 0.196 348 N C 1.798 177.364 175.510 0.093 0.000 1.114 348 N CA 0.052 53.157 53.050 0.091 0.000 0.859 348 N CB -0.133 38.392 38.487 0.063 0.000 0.982 348 N HN 0.362 nan 8.380 nan 0.000 0.493 349 K N 1.042 121.498 120.400 0.095 0.000 2.076 349 K HA -0.021 4.301 4.320 0.002 0.000 0.204 349 K C 1.142 177.814 176.600 0.120 0.000 1.051 349 K CA 1.437 57.789 56.287 0.108 0.000 0.949 349 K CB -0.026 32.518 32.500 0.073 0.000 0.726 349 K HN 0.140 nan 8.250 nan 0.000 0.443 350 T N 1.817 116.425 114.554 0.089 0.000 2.857 350 T HA -0.060 4.291 4.350 0.002 0.000 0.266 350 T C 1.906 176.653 174.700 0.079 0.000 1.048 350 T CA 0.864 63.000 62.100 0.059 0.000 1.139 350 T CB -0.008 68.882 68.868 0.036 0.000 0.874 350 T HN 0.124 nan 8.240 nan 0.000 0.455 351 M N 0.937 120.598 119.600 0.102 0.000 2.149 351 M HA -0.098 4.384 4.480 0.002 0.000 0.261 351 M C 2.206 178.613 176.300 0.179 0.000 1.064 351 M CA 1.532 56.890 55.300 0.098 0.000 1.102 351 M CB -1.094 31.548 32.600 0.071 0.000 1.369 351 M HN 0.294 nan 8.290 nan 0.000 0.408 352 H N 0.452 119.566 119.070 0.073 0.000 2.353 352 H HA -0.076 4.481 4.556 0.002 0.000 0.300 352 H C 1.873 177.235 175.328 0.056 0.000 1.090 352 H CA 2.046 58.143 56.048 0.081 0.000 1.327 352 H CB 0.003 29.794 29.762 0.048 0.000 1.383 352 H HN 0.438 nan 8.280 nan 0.000 0.508 353 E N -0.331 119.875 120.200 0.009 0.000 2.047 353 E HA -0.140 4.211 4.350 0.002 0.000 0.191 353 E C 2.110 178.692 176.600 -0.031 0.000 0.987 353 E CA 0.963 57.319 56.400 -0.074 0.000 0.799 353 E CB 0.207 29.886 29.700 -0.035 0.000 0.752 353 E HN 0.194 nan 8.360 nan 0.000 0.449 354 K N 0.420 120.834 120.400 0.024 0.000 1.978 354 K HA -0.193 4.128 4.320 0.002 0.000 0.214 354 K C 2.060 178.722 176.600 0.103 0.000 1.049 354 K CA 1.256 57.566 56.287 0.038 0.000 0.939 354 K CB -1.145 31.369 32.500 0.025 0.000 0.721 354 K HN 0.191 nan 8.250 nan 0.000 0.441 355 Y N 2.210 122.491 120.300 -0.032 0.000 2.040 355 Y HA -0.269 4.282 4.550 0.002 0.000 0.275 355 Y C 2.263 178.151 175.900 -0.019 0.000 1.171 355 Y CA 1.980 60.071 58.100 -0.015 0.000 1.123 355 Y CB -0.771 37.706 38.460 0.028 0.000 0.963 355 Y HN 0.322 nan 8.280 nan 0.000 0.493 356 E N -0.366 119.759 120.200 -0.125 0.000 2.085 356 E HA -0.172 4.179 4.350 0.002 0.000 0.194 356 E C 1.855 178.374 176.600 -0.135 0.000 0.994 356 E CA 1.055 57.280 56.400 -0.292 0.000 0.801 356 E CB -0.363 29.123 29.700 -0.356 0.000 0.743 356 E HN 0.481 nan 8.360 nan 0.000 0.453 357 A N 0.231 123.013 122.820 -0.063 0.000 2.261 357 A HA 0.067 4.389 4.320 0.002 0.000 0.208 357 A C 1.234 178.835 177.584 0.030 0.000 1.223 357 A CA 0.384 52.407 52.037 -0.024 0.000 0.833 357 A CB 0.456 19.441 19.000 -0.024 0.000 0.830 357 A HN 0.199 nan 8.150 nan 0.000 0.483 358 V N -1.345 118.616 119.914 0.077 0.000 3.699 358 V HA 0.076 4.197 4.120 0.002 0.000 0.323 358 V C 1.328 177.569 176.094 0.245 0.000 1.574 358 V CA 0.468 62.863 62.300 0.160 0.000 1.240 358 V CB 0.031 31.947 31.823 0.154 0.000 1.014 358 V HN 0.702 nan 8.190 nan 0.000 0.469 359 Q N 0.081 119.961 119.800 0.134 0.000 2.439 359 Q HA -0.217 4.124 4.340 0.002 0.000 0.211 359 Q C 1.192 177.289 176.000 0.162 0.000 0.978 359 Q CA 2.397 58.276 55.803 0.126 0.000 0.897 359 Q CB 0.279 28.854 28.738 -0.272 0.000 0.956 359 Q HN 0.836 nan 8.270 nan 0.000 0.483 360 D N -0.471 119.994 120.400 0.108 0.000 2.216 360 D HA -0.077 4.565 4.640 0.002 0.000 0.208 360 D C 1.209 177.512 176.300 0.006 0.000 0.960 360 D CA 0.585 54.613 54.000 0.047 0.000 0.861 360 D CB 0.112 40.923 40.800 0.018 0.000 0.985 360 D HN 0.128 nan 8.370 nan 0.000 0.493 361 R N -0.154 120.326 120.500 -0.033 0.000 2.310 361 R HA 0.179 4.520 4.340 0.002 0.000 0.202 361 R C -0.447 175.494 176.300 -0.599 0.000 0.933 361 R CA 0.053 55.963 56.100 -0.317 0.000 1.054 361 R CB -0.520 29.526 30.300 -0.425 0.000 0.985 361 R HN 0.295 nan 8.270 nan 0.000 0.489 362 Y N -0.533 119.820 120.300 0.089 0.000 2.534 362 Y HA 0.336 4.887 4.550 0.002 0.000 0.345 362 Y C 0.404 176.377 175.900 0.121 0.000 1.031 362 Y CA -1.081 57.067 58.100 0.081 0.000 1.022 362 Y CB 2.060 40.554 38.460 0.057 0.000 1.292 362 Y HN -0.101 nan 8.280 nan 0.000 0.459 363 T N -1.241 113.436 114.554 0.206 0.000 2.930 363 T HA 0.582 4.933 4.350 0.002 0.000 0.290 363 T C -0.945 173.716 174.700 -0.065 0.000 1.052 363 T CA -1.361 60.803 62.100 0.106 0.000 1.017 363 T CB 1.675 70.597 68.868 0.091 0.000 1.137 363 T HN 0.420 nan 8.240 nan 0.000 0.511 364 K N 0.761 121.071 120.400 -0.151 0.000 2.276 364 K HA 0.379 4.700 4.320 0.002 0.000 0.283 364 K C 1.243 177.797 176.600 -0.077 0.000 1.044 364 K CA -0.297 55.862 56.287 -0.214 0.000 0.944 364 K CB 1.202 33.560 32.500 -0.236 0.000 1.012 364 K HN 0.866 nan 8.250 nan 0.000 0.472 365 G N 2.977 111.735 108.800 -0.069 0.000 2.437 365 G HA2 -0.102 3.859 3.960 0.002 0.000 0.212 365 G HA3 -0.102 3.859 3.960 0.002 0.000 0.212 365 G C 0.263 175.174 174.900 0.018 0.000 1.174 365 G CA 0.257 45.357 45.100 0.000 0.000 0.811 365 G HN 0.539 nan 8.290 nan 0.000 0.537 366 Q N -0.018 119.786 119.800 0.006 0.000 2.235 366 Q HA 0.360 4.702 4.340 0.002 0.000 0.256 366 Q C 0.326 176.322 176.000 -0.007 0.000 0.951 366 Q CA -0.669 55.148 55.803 0.023 0.000 0.890 366 Q CB 1.879 30.650 28.738 0.055 0.000 1.279 366 Q HN 0.033 nan 8.270 nan 0.000 0.444 367 E N 0.110 120.316 120.200 0.009 0.000 2.299 367 E HA 0.064 4.416 4.350 0.002 0.000 0.193 367 E C -0.004 176.599 176.600 0.006 0.000 0.998 367 E CA 0.402 56.806 56.400 0.008 0.000 0.851 367 E CB 0.314 30.026 29.700 0.020 0.000 0.795 367 E HN 0.582 nan 8.360 nan 0.000 0.492 368 A N 0.784 123.610 122.820 0.010 0.000 2.344 368 A HA 0.616 4.937 4.320 0.002 0.000 0.307 368 A C -0.108 177.474 177.584 -0.005 0.000 1.151 368 A CA -0.653 51.392 52.037 0.013 0.000 0.842 368 A CB 1.042 20.061 19.000 0.031 0.000 1.350 368 A HN -0.034 nan 8.150 nan 0.000 0.459 369 I N 0.820 121.379 120.570 -0.018 0.000 2.577 369 I HA 0.462 4.633 4.170 0.002 0.000 0.300 369 I C 0.741 176.765 176.117 -0.155 0.000 0.990 369 I CA 0.091 61.331 61.300 -0.100 0.000 1.283 369 I CB 1.295 39.203 38.000 -0.155 0.000 1.411 369 I HN 0.858 nan 8.210 nan 0.000 0.515 370 T N 1.572 115.997 114.554 -0.215 0.000 2.916 370 T HA 0.657 5.008 4.350 0.002 0.000 0.292 370 T C -1.126 173.283 174.700 -0.486 0.000 1.064 370 T CA -0.643 61.320 62.100 -0.228 0.000 1.011 370 T CB 1.764 70.609 68.868 -0.039 0.000 1.152 370 T HN 0.318 nan 8.240 nan 0.000 0.510 371 Y N -0.122 120.071 120.300 -0.179 0.000 2.409 371 Y HA 0.723 5.275 4.550 0.002 0.000 0.343 371 Y C -0.759 174.925 175.900 -0.359 0.000 0.973 371 Y CA -1.126 56.898 58.100 -0.127 0.000 1.064 371 Y CB 1.958 40.388 38.460 -0.050 0.000 1.207 371 Y HN 0.648 nan 8.280 nan 0.000 0.452 372 F N 2.883 122.928 119.950 0.158 0.000 2.576 372 F HA 0.612 5.141 4.527 0.002 0.000 0.313 372 F C -0.602 175.244 175.800 0.076 0.000 1.078 372 F CA -1.013 57.041 58.000 0.091 0.000 0.921 372 F CB 1.763 40.777 39.000 0.023 0.000 1.232 372 F HN 0.152 nan 8.300 nan 0.000 0.459 373 I N 2.034 122.764 120.570 0.267 0.000 2.382 373 I HA 0.206 4.377 4.170 0.002 0.000 0.286 373 I C -0.077 176.137 176.117 0.161 0.000 1.002 373 I CA -0.423 60.980 61.300 0.171 0.000 1.135 373 I CB 1.673 39.748 38.000 0.126 0.000 1.288 373 I HN 0.537 nan 8.210 nan 0.000 0.448 374 T N 3.728 118.363 114.554 0.134 0.000 2.937 374 T HA -0.035 4.316 4.350 0.002 0.000 0.316 374 T C 1.438 176.202 174.700 0.107 0.000 1.079 374 T CA 0.321 62.505 62.100 0.140 0.000 1.131 374 T CB 0.839 69.796 68.868 0.149 0.000 1.000 374 T HN 0.638 nan 8.240 nan 0.000 0.549 375 S N 1.986 117.749 115.700 0.105 0.000 2.442 375 S HA -0.017 4.454 4.470 0.002 0.000 0.236 375 S C 2.060 176.691 174.600 0.053 0.000 1.007 375 S CA 0.936 59.179 58.200 0.072 0.000 0.965 375 S CB -0.124 63.114 63.200 0.064 0.000 0.773 375 S HN 0.878 nan 8.310 nan 0.000 0.504 376 G N -0.389 108.447 108.800 0.060 0.000 3.189 376 G HA2 0.422 4.384 3.960 0.002 0.000 0.225 376 G HA3 0.422 4.384 3.960 0.002 0.000 0.225 376 G C 0.837 175.743 174.900 0.009 0.000 1.159 376 G CA 0.173 45.291 45.100 0.031 0.000 0.763 376 G HN 0.687 nan 8.290 nan 0.000 0.549 377 G N -0.494 108.320 108.800 0.023 0.000 2.137 377 G HA2 -0.214 3.747 3.960 0.002 0.000 0.237 377 G HA3 -0.214 3.747 3.960 0.002 0.000 0.237 377 G C 0.140 175.027 174.900 -0.022 0.000 1.002 377 G CA -0.137 44.965 45.100 0.003 0.000 0.702 377 G HN 0.282 nan 8.290 nan 0.000 0.515 378 L N -0.247 120.973 121.223 -0.006 0.000 2.421 378 L HA 0.780 5.121 4.340 0.002 0.000 0.263 378 L C 0.584 177.455 176.870 0.002 0.000 1.122 378 L CA -0.998 53.825 54.840 -0.028 0.000 0.804 378 L CB 1.460 43.505 42.059 -0.024 0.000 1.150 378 L HN 0.322 nan 8.230 nan 0.000 0.457 379 L N 2.893 124.124 121.223 0.013 0.000 2.319 379 L HA 0.476 4.817 4.340 0.002 0.000 0.281 379 L C -1.245 175.699 176.870 0.125 0.000 1.005 379 L CA -0.532 54.346 54.840 0.064 0.000 0.828 379 L CB 1.194 43.252 42.059 -0.002 0.000 1.227 379 L HN 0.282 nan 8.230 nan 0.000 0.415 380 L N 5.494 126.781 121.223 0.107 0.000 2.265 380 L HA 0.661 5.003 4.340 0.002 0.000 0.288 380 L C 0.391 177.374 176.870 0.187 0.000 1.058 380 L CA 0.022 54.884 54.840 0.036 0.000 0.809 380 L CB 1.126 43.046 42.059 -0.233 0.000 1.179 380 L HN 0.691 nan 8.230 nan 0.000 0.429 381 A N 4.556 127.487 122.820 0.185 0.000 2.305 381 A HA 0.749 5.070 4.320 0.002 0.000 0.322 381 A C -1.274 176.393 177.584 0.138 0.000 1.187 381 A CA -0.483 51.588 52.037 0.058 0.000 0.825 381 A CB 0.918 20.019 19.000 0.169 0.000 1.164 381 A HN 0.773 nan 8.150 nan 0.000 0.498 382 W N 5.183 126.407 121.300 -0.125 0.000 3.624 382 W HA 0.481 5.142 4.660 0.002 0.000 0.312 382 W C -2.732 173.788 176.519 0.001 0.000 1.203 382 W CA -0.706 56.629 57.345 -0.018 0.000 1.225 382 W CB 1.683 31.185 29.460 0.069 0.000 1.321 382 W HN 0.783 nan 8.180 nan 0.000 0.506 383 L N 5.210 126.021 121.223 -0.687 0.000 2.410 383 L HA 0.740 5.081 4.340 0.002 0.000 0.270 383 L C -2.986 173.223 176.870 -1.101 0.000 0.983 383 L CA -2.857 51.577 54.840 -0.676 0.000 0.822 383 L CB 0.896 42.766 42.059 -0.314 0.000 1.285 383 L HN 0.156 nan 8.230 nan 0.000 0.409 384 P HA 0.574 nan 4.420 nan 0.000 0.284 384 P C -1.258 175.864 177.300 -0.296 0.000 1.258 384 P CA -0.394 62.420 63.100 -0.477 0.000 0.824 384 P CB 2.030 33.838 31.700 0.180 0.000 1.038 385 L N 1.606 122.689 121.223 -0.233 0.000 2.365 385 L HA 0.544 4.885 4.340 0.002 0.000 0.273 385 L C 0.756 177.664 176.870 0.063 0.000 1.000 385 L CA -0.331 54.428 54.840 -0.136 0.000 0.819 385 L CB 1.746 43.657 42.059 -0.247 0.000 1.284 385 L HN 0.340 nan 8.230 nan 0.000 0.418 386 T N -0.208 114.422 114.554 0.128 0.000 2.943 386 T HA 0.623 4.974 4.350 0.002 0.000 0.284 386 T C -2.658 172.194 174.700 0.253 0.000 1.015 386 T CA -2.031 60.178 62.100 0.181 0.000 1.042 386 T CB 1.462 70.390 68.868 0.101 0.000 1.055 386 T HN 0.299 nan 8.240 nan 0.000 0.500 387 P HA 0.231 nan 4.420 nan 0.000 0.274 387 P C -0.441 176.813 177.300 -0.077 0.000 1.231 387 P CA -0.628 62.412 63.100 -0.099 0.000 0.790 387 P CB 0.959 32.609 31.700 -0.084 0.000 0.951 388 R N 1.046 121.455 120.500 -0.152 0.000 2.573 388 R HA 0.330 4.671 4.340 0.002 0.000 0.272 388 R C 0.111 176.367 176.300 -0.073 0.000 1.009 388 R CA -0.490 55.567 56.100 -0.070 0.000 1.059 388 R CB 0.680 30.950 30.300 -0.050 0.000 1.112 388 R HN 0.494 nan 8.270 nan 0.000 0.517 389 S N 2.407 118.086 115.700 -0.036 0.000 2.550 389 S HA 0.015 4.486 4.470 0.002 0.000 0.285 389 S C 0.463 175.040 174.600 -0.037 0.000 1.326 389 S CA -0.061 58.122 58.200 -0.028 0.000 1.037 389 S CB 0.249 63.441 63.200 -0.013 0.000 0.838 389 S HN 0.358 nan 8.310 nan 0.000 0.519 449 S N -0.032 115.784 115.700 0.193 0.000 2.689 449 S HA 0.593 5.064 4.470 0.002 0.000 0.306 449 S C 0.724 175.436 174.600 0.187 0.000 1.104 449 S CA -0.731 57.583 58.200 0.190 0.000 0.973 449 S CB 1.061 64.311 63.200 0.084 0.000 1.121 449 S HN 0.428 nan 8.310 nan 0.000 0.523 450 L N -1.461 119.805 121.223 0.070 0.000 2.640 450 L HA 0.590 4.932 4.340 0.002 0.000 0.230 450 L C 1.196 178.078 176.870 0.019 0.000 1.123 450 L CA 0.197 55.066 54.840 0.047 0.000 0.900 450 L CB -1.565 40.467 42.059 -0.045 0.000 1.146 450 L HN 1.232 nan 8.230 nan 0.000 0.484 451 G N 0.490 109.296 108.800 0.010 0.000 2.333 451 G HA2 -0.273 3.688 3.960 0.002 0.000 0.296 451 G HA3 -0.273 3.688 3.960 0.002 0.000 0.296 451 G C 0.263 175.153 174.900 -0.017 0.000 1.059 451 G CA 0.457 45.558 45.100 0.002 0.000 1.050 451 G HN 0.445 nan 8.290 nan 0.000 0.508 452 T N 1.159 115.689 114.554 -0.040 0.000 2.866 452 T HA 0.258 4.609 4.350 0.002 0.000 0.293 452 T C 1.351 176.018 174.700 -0.054 0.000 1.005 452 T CA 0.061 62.123 62.100 -0.064 0.000 1.162 452 T CB 0.798 69.603 68.868 -0.106 0.000 0.968 452 T HN 0.374 nan 8.240 nan 0.000 0.530 453 L N 3.239 124.433 121.223 -0.048 0.000 2.436 453 L HA 0.222 4.563 4.340 0.002 0.000 0.265 453 L C 1.171 178.002 176.870 -0.066 0.000 1.168 453 L CA -0.447 54.368 54.840 -0.043 0.000 0.815 453 L CB 0.330 42.372 42.059 -0.027 0.000 1.109 453 L HN 0.600 nan 8.230 nan 0.000 0.462 454 N N 2.092 120.761 118.700 -0.052 0.000 3.271 454 N HA 0.051 4.792 4.740 0.002 0.000 0.303 454 N C -0.677 174.806 175.510 -0.044 0.000 1.415 454 N CA -0.005 53.009 53.050 -0.060 0.000 1.159 454 N CB -0.349 38.113 38.487 -0.041 0.000 1.432 454 N HN 0.423 nan 8.380 nan 0.000 0.521 455 N N 0.997 119.668 118.700 -0.049 0.000 2.762 455 N HA 0.334 5.076 4.740 0.002 0.000 0.252 455 N C -1.868 173.626 175.510 -0.026 0.000 1.269 455 N CA -1.780 51.253 53.050 -0.029 0.000 0.799 455 N CB 1.237 39.712 38.487 -0.020 0.000 1.173 455 N HN 0.166 nan 8.380 nan 0.000 0.516 456 P HA -0.100 nan 4.420 nan 0.000 0.221 456 P C 0.902 178.221 177.300 0.032 0.000 1.145 456 P CA 0.608 63.719 63.100 0.017 0.000 0.795 456 P CB 0.383 32.116 31.700 0.056 0.000 0.775 457 A N 0.185 123.011 122.820 0.011 0.000 1.930 457 A HA -0.114 4.207 4.320 0.002 0.000 0.217 457 A C 2.308 179.886 177.584 -0.011 0.000 1.175 457 A CA 2.078 54.115 52.037 -0.000 0.000 0.627 457 A CB -1.738 17.255 19.000 -0.012 0.000 0.815 457 A HN 0.189 nan 8.150 nan 0.000 0.443 458 T N 0.404 114.950 114.554 -0.013 0.000 2.597 458 T HA -0.230 4.121 4.350 0.002 0.000 0.267 458 T C 1.979 176.662 174.700 -0.028 0.000 1.053 458 T CA 2.593 64.681 62.100 -0.020 0.000 1.165 458 T CB -1.095 67.768 68.868 -0.008 0.000 0.863 458 T HN 0.823 nan 8.240 nan 0.000 0.427 459 V N 0.707 120.600 119.914 -0.035 0.000 2.688 459 V HA -0.182 3.939 4.120 0.002 0.000 0.256 459 V C 2.018 178.045 176.094 -0.111 0.000 1.084 459 V CA 1.513 63.739 62.300 -0.122 0.000 1.103 459 V CB -0.856 30.811 31.823 -0.261 0.000 0.688 459 V HN 0.509 nan 8.190 nan 0.000 0.480 460 Q N 0.042 119.813 119.800 -0.048 0.000 2.204 460 Q HA 0.158 4.499 4.340 0.002 0.000 0.198 460 Q C 2.359 178.398 176.000 0.065 0.000 0.946 460 Q CA 1.470 57.273 55.803 -0.002 0.000 0.859 460 Q CB -0.049 28.680 28.738 -0.016 0.000 0.946 460 Q HN 0.641 nan 8.270 nan 0.000 0.474 461 I N 1.361 121.938 120.570 0.013 0.000 2.127 461 I HA -0.318 3.854 4.170 0.002 0.000 0.241 461 I C 2.548 178.674 176.117 0.015 0.000 1.075 461 I CA 1.383 62.683 61.300 0.001 0.000 1.334 461 I CB -0.339 37.634 38.000 -0.045 0.000 1.040 461 I HN 0.182 nan 8.210 nan 0.000 0.405 462 Q N 0.629 120.420 119.800 -0.016 0.000 2.325 462 Q HA -0.262 4.079 4.340 0.002 0.000 0.211 462 Q C 1.761 177.761 176.000 0.001 0.000 0.988 462 Q CA 1.893 57.669 55.803 -0.045 0.000 0.887 462 Q CB -0.417 28.283 28.738 -0.064 0.000 0.915 462 Q HN 0.606 nan 8.270 nan 0.000 0.440 463 F N -1.113 118.772 119.950 -0.108 0.000 2.437 463 F HA 0.308 4.837 4.527 0.002 0.000 0.288 463 F C 1.792 177.551 175.800 -0.068 0.000 1.085 463 F CA 0.717 58.650 58.000 -0.112 0.000 1.430 463 F CB -0.483 38.430 39.000 -0.144 0.000 1.120 463 F HN 0.077 nan 8.300 nan 0.000 0.556 464 A N 0.543 123.387 122.820 0.040 0.000 1.849 464 A HA -0.314 4.008 4.320 0.002 0.000 0.217 464 A C 2.106 179.608 177.584 -0.136 0.000 1.202 464 A CA 2.207 54.210 52.037 -0.058 0.000 0.629 464 A CB -1.872 17.147 19.000 0.032 0.000 0.834 464 A HN 0.633 nan 8.150 nan 0.000 0.447 465 Y N 0.805 121.003 120.300 -0.170 0.000 2.200 465 Y HA -0.163 4.388 4.550 0.002 0.000 0.290 465 Y C 1.859 177.626 175.900 -0.220 0.000 1.137 465 Y CA 1.888 59.888 58.100 -0.166 0.000 1.163 465 Y CB -0.334 38.048 38.460 -0.129 0.000 0.988 465 Y HN 0.354 nan 8.280 nan 0.000 0.518 466 D N -0.935 119.466 120.400 0.001 0.000 2.218 466 D HA -0.165 4.476 4.640 0.002 0.000 0.204 466 D C 2.319 178.429 176.300 -0.317 0.000 0.976 466 D CA 1.403 55.313 54.000 -0.149 0.000 0.853 466 D CB -0.179 40.483 40.800 -0.230 0.000 0.939 466 D HN 0.385 nan 8.370 nan 0.000 0.481 467 S N -0.727 114.697 115.700 -0.461 0.000 2.356 467 S HA 0.052 4.523 4.470 0.002 0.000 0.219 467 S C 1.989 176.386 174.600 -0.337 0.000 1.036 467 S CA 0.073 57.976 58.200 -0.495 0.000 0.965 467 S CB -0.192 62.550 63.200 -0.762 0.000 0.864 467 S HN 0.164 nan 8.310 nan 0.000 0.471 468 L N 1.414 122.442 121.223 -0.325 0.000 2.353 468 L HA -0.043 4.298 4.340 0.002 0.000 0.220 468 L C 2.735 179.416 176.870 -0.316 0.000 1.133 468 L CA 1.011 55.684 54.840 -0.279 0.000 0.798 468 L CB -0.350 41.550 42.059 -0.266 0.000 0.922 468 L HN 0.392 nan 8.230 nan 0.000 0.445 469 R N 0.360 120.627 120.500 -0.389 0.000 2.055 469 R HA -0.147 4.194 4.340 0.002 0.000 0.228 469 R C 2.416 178.597 176.300 -0.198 0.000 1.143 469 R CA 1.139 57.039 56.100 -0.332 0.000 0.945 469 R CB -0.122 29.979 30.300 -0.332 0.000 0.841 469 R HN 0.090 nan 8.270 nan 0.000 0.429 470 R N 0.162 120.555 120.500 -0.179 0.000 2.139 470 R HA -0.165 4.176 4.340 0.002 0.000 0.243 470 R C 2.303 178.539 176.300 -0.107 0.000 1.145 470 R CA 2.052 58.078 56.100 -0.124 0.000 0.976 470 R CB 0.020 30.236 30.300 -0.139 0.000 0.866 470 R HN 0.426 nan 8.270 nan 0.000 0.449 471 Q N -0.667 119.054 119.800 -0.131 0.000 2.212 471 Q HA -0.013 4.328 4.340 0.002 0.000 0.199 471 Q C 1.963 177.916 176.000 -0.080 0.000 0.950 471 Q CA 0.842 56.586 55.803 -0.098 0.000 0.863 471 Q CB 0.218 28.893 28.738 -0.105 0.000 0.944 471 Q HN 0.357 nan 8.270 nan 0.000 0.465 472 I N 0.820 121.328 120.570 -0.104 0.000 2.286 472 I HA -0.229 3.942 4.170 0.002 0.000 0.245 472 I C 1.466 177.547 176.117 -0.060 0.000 1.104 472 I CA 0.689 61.936 61.300 -0.088 0.000 1.397 472 I CB 0.034 37.960 38.000 -0.123 0.000 1.072 472 I HN 0.173 nan 8.210 nan 0.000 0.417 473 N N 0.635 119.295 118.700 -0.067 0.000 2.244 473 N HA -0.123 4.618 4.740 0.002 0.000 0.183 473 N C 1.786 177.320 175.510 0.041 0.000 1.016 473 N CA 1.031 54.061 53.050 -0.032 0.000 0.866 473 N CB -0.198 38.262 38.487 -0.045 0.000 0.980 473 N HN 0.240 nan 8.380 nan 0.000 0.430 474 R N -0.218 120.294 120.500 0.021 0.000 2.193 474 R HA 0.121 4.462 4.340 0.002 0.000 0.213 474 R C 1.868 178.196 176.300 0.046 0.000 1.055 474 R CA 0.428 56.553 56.100 0.043 0.000 0.995 474 R CB -0.027 30.280 30.300 0.012 0.000 0.893 474 R HN 0.242 nan 8.270 nan 0.000 0.459 475 M N 0.175 119.793 119.600 0.029 0.000 2.447 475 M HA -0.033 4.449 4.480 0.002 0.000 0.264 475 M C 1.170 177.509 176.300 0.064 0.000 1.095 475 M CA 1.339 56.657 55.300 0.031 0.000 1.125 475 M CB 0.118 32.721 32.600 0.005 0.000 1.389 475 M HN 0.110 nan 8.290 nan 0.000 0.459 476 L N 0.666 121.946 121.223 0.095 0.000 2.341 476 L HA 0.186 4.528 4.340 0.002 0.000 0.214 476 L C 2.382 179.495 176.870 0.404 0.000 1.115 476 L CA 1.391 56.332 54.840 0.168 0.000 0.820 476 L CB -0.835 41.271 42.059 0.078 0.000 0.944 476 L HN 0.391 nan 8.230 nan 0.000 0.452 477 G N -1.284 107.717 108.800 0.335 0.000 2.421 477 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 477 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 477 G C 1.108 175.990 174.900 -0.029 0.000 1.143 477 G CA 0.702 45.888 45.100 0.144 0.000 0.784 477 G HN 0.361 nan 8.290 nan 0.000 0.541 478 D N 0.304 120.727 120.400 0.039 0.000 2.194 478 D HA -0.001 4.640 4.640 0.002 0.000 0.204 478 D C 2.424 178.754 176.300 0.051 0.000 0.964 478 D CA -0.036 53.977 54.000 0.023 0.000 0.846 478 D CB -0.257 40.561 40.800 0.030 0.000 0.962 478 D HN 0.241 nan 8.370 nan 0.000 0.490 479 L N 0.782 122.053 121.223 0.081 0.000 2.013 479 L HA -0.245 4.097 4.340 0.002 0.000 0.212 479 L C 2.292 179.240 176.870 0.130 0.000 1.073 479 L CA 1.433 56.337 54.840 0.106 0.000 0.753 479 L CB -0.297 41.809 42.059 0.079 0.000 0.890 479 L HN -0.001 nan 8.230 nan 0.000 0.432 480 A N -0.075 122.786 122.820 0.068 0.000 1.837 480 A HA -0.316 4.006 4.320 0.002 0.000 0.216 480 A C 2.169 179.761 177.584 0.014 0.000 1.210 480 A CA 2.197 54.219 52.037 -0.025 0.000 0.632 480 A CB -0.701 18.012 19.000 -0.479 0.000 0.843 480 A HN 0.327 nan 8.150 nan 0.000 0.448 481 R N -0.415 120.044 120.500 -0.069 0.000 2.115 481 R HA -0.131 4.210 4.340 0.002 0.000 0.239 481 R C 2.454 178.771 176.300 0.029 0.000 1.133 481 R CA 2.000 58.080 56.100 -0.033 0.000 0.935 481 R CB -1.319 28.951 30.300 -0.051 0.000 0.853 481 R HN 0.567 nan 8.270 nan 0.000 0.433 482 A N 0.040 122.891 122.820 0.052 0.000 1.940 482 A HA -0.207 4.114 4.320 0.002 0.000 0.219 482 A C 2.065 179.710 177.584 0.102 0.000 1.176 482 A CA 1.529 53.604 52.037 0.064 0.000 0.631 482 A CB -0.979 18.063 19.000 0.070 0.000 0.814 482 A HN 0.674 nan 8.150 nan 0.000 0.446 483 W N -0.113 121.177 121.300 -0.017 0.000 2.436 483 W HA -0.159 4.503 4.660 0.002 0.000 0.284 483 W C 2.266 178.778 176.519 -0.012 0.000 1.225 483 W CA 1.213 58.554 57.345 -0.007 0.000 1.271 483 W CB -0.645 28.819 29.460 0.005 0.000 1.114 483 W HN 0.465 nan 8.180 nan 0.000 0.559 484 c N 1.581 120.266 118.600 0.143 0.000 2.429 484 c HA -0.197 4.374 4.570 0.002 0.000 0.277 484 c C 2.862 176.905 174.090 -0.079 0.000 1.262 484 c CA 1.455 57.808 56.329 0.039 0.000 1.733 484 c CB -1.281 41.264 42.510 0.058 0.000 2.010 484 c HN 0.344 nan 8.230 nan 0.000 0.483 485 L N 0.665 121.849 121.223 -0.065 0.000 2.013 485 L HA -0.142 4.199 4.340 0.002 0.000 0.212 485 L C 2.953 179.738 176.870 -0.142 0.000 1.073 485 L CA 1.838 56.630 54.840 -0.079 0.000 0.753 485 L CB -1.001 41.027 42.059 -0.052 0.000 0.890 485 L HN 0.364 nan 8.230 nan 0.000 0.432 486 E N -0.049 120.014 120.200 -0.228 0.000 2.118 486 E HA -0.220 4.132 4.350 0.002 0.000 0.195 486 E C 2.274 178.668 176.600 -0.344 0.000 0.992 486 E CA 1.123 57.331 56.400 -0.321 0.000 0.804 486 E CB -0.069 29.337 29.700 -0.491 0.000 0.741 486 E HN 0.487 nan 8.360 nan 0.000 0.458 487 Q N 0.107 119.682 119.800 -0.375 0.000 2.137 487 Q HA -0.034 4.307 4.340 0.002 0.000 0.198 487 Q C 2.079 178.000 176.000 -0.131 0.000 0.960 487 Q CA 0.653 56.304 55.803 -0.253 0.000 0.847 487 Q CB -0.201 28.423 28.738 -0.189 0.000 0.915 487 Q HN 0.219 nan 8.270 nan 0.000 0.448 488 K N 0.859 121.196 120.400 -0.105 0.000 2.152 488 K HA -0.181 4.140 4.320 0.002 0.000 0.206 488 K C 2.065 178.638 176.600 -0.045 0.000 1.048 488 K CA 1.475 57.729 56.287 -0.056 0.000 0.933 488 K CB 0.116 32.589 32.500 -0.045 0.000 0.721 488 K HN 0.110 nan 8.250 nan 0.000 0.447 489 R N -0.770 119.689 120.500 -0.067 0.000 2.206 489 R HA 0.054 4.395 4.340 0.002 0.000 0.198 489 R C 1.772 178.046 176.300 -0.044 0.000 0.986 489 R CA 0.271 56.343 56.100 -0.047 0.000 1.029 489 R CB -0.067 30.201 30.300 -0.054 0.000 0.966 489 R HN -0.072 nan 8.270 nan 0.000 0.487 490 Q N 1.109 120.863 119.800 -0.077 0.000 2.226 490 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 490 Q C 1.369 177.361 176.000 -0.013 0.000 0.975 490 Q CA 1.317 57.084 55.803 -0.061 0.000 0.866 490 Q CB -0.556 28.117 28.738 -0.108 0.000 0.915 490 Q HN 0.501 nan 8.270 nan 0.000 0.440 491 N N 0.544 119.238 118.700 -0.010 0.000 2.022 491 N HA -0.148 4.593 4.740 0.002 0.000 0.195 491 N C 1.734 177.323 175.510 0.133 0.000 1.063 491 N CA 1.378 54.453 53.050 0.041 0.000 0.851 491 N CB -0.239 38.256 38.487 0.014 0.000 1.050 491 N HN 0.171 nan 8.380 nan 0.000 0.425 492 M N 1.486 121.143 119.600 0.095 0.000 2.147 492 M HA -0.179 4.302 4.480 0.002 0.000 0.253 492 M C 2.087 178.429 176.300 0.070 0.000 1.075 492 M CA 1.534 56.888 55.300 0.090 0.000 1.085 492 M CB -0.985 31.638 32.600 0.039 0.000 1.305 492 M HN 0.084 nan 8.290 nan 0.000 0.409 493 V N 1.154 121.095 119.914 0.045 0.000 2.324 493 V HA -0.332 3.789 4.120 0.002 0.000 0.250 493 V C 2.686 178.807 176.094 0.044 0.000 1.060 493 V CA 2.069 64.385 62.300 0.026 0.000 1.042 493 V CB -0.789 31.040 31.823 0.011 0.000 0.650 493 V HN 0.548 nan 8.190 nan 0.000 0.450 494 L N -0.607 120.678 121.223 0.105 0.000 2.012 494 L HA -0.235 4.107 4.340 0.002 0.000 0.210 494 L C 2.697 179.612 176.870 0.076 0.000 1.073 494 L CA 2.118 57.052 54.840 0.157 0.000 0.748 494 L CB -0.688 41.537 42.059 0.277 0.000 0.891 494 L HN 0.243 nan 8.230 nan 0.000 0.431 495 R N -0.074 120.454 120.500 0.047 0.000 2.133 495 R HA -0.205 4.136 4.340 0.002 0.000 0.247 495 R C 2.211 178.330 176.300 -0.302 0.000 1.151 495 R CA 1.506 57.294 56.100 -0.520 0.000 0.971 495 R CB 0.015 30.126 30.300 -0.315 0.000 0.866 495 R HN 0.362 nan 8.270 nan 0.000 0.447 496 E N 0.545 120.670 120.200 -0.124 0.000 2.008 496 E HA -0.158 4.193 4.350 0.002 0.000 0.191 496 E C 2.106 178.662 176.600 -0.073 0.000 0.986 496 E CA 0.869 57.216 56.400 -0.088 0.000 0.807 496 E CB -0.519 29.154 29.700 -0.045 0.000 0.766 496 E HN 0.358 nan 8.360 nan 0.000 0.450 497 L N 1.784 122.983 121.223 -0.039 0.000 2.197 497 L HA -0.240 4.102 4.340 0.002 0.000 0.215 497 L C 2.727 179.581 176.870 -0.027 0.000 1.095 497 L CA 1.927 56.755 54.840 -0.020 0.000 0.764 497 L CB -1.048 41.013 42.059 0.004 0.000 0.897 497 L HN 0.341 nan 8.230 nan 0.000 0.436 498 T N -2.825 111.696 114.554 -0.054 0.000 2.720 498 T HA -0.258 4.093 4.350 0.002 0.000 0.268 498 T C 1.714 176.383 174.700 -0.052 0.000 1.037 498 T CA 1.198 63.266 62.100 -0.055 0.000 1.144 498 T CB -0.324 68.479 68.868 -0.109 0.000 0.864 498 T HN 0.337 nan 8.240 nan 0.000 0.444 499 K N 0.446 120.803 120.400 -0.071 0.000 2.286 499 K HA -0.028 4.293 4.320 0.002 0.000 0.203 499 K C 1.913 178.497 176.600 -0.027 0.000 1.045 499 K CA 1.102 57.358 56.287 -0.052 0.000 0.935 499 K CB -0.403 32.062 32.500 -0.059 0.000 0.737 499 K HN 0.375 nan 8.250 nan 0.000 0.460 500 I N 1.603 122.161 120.570 -0.020 0.000 2.188 500 I HA -0.173 3.998 4.170 0.002 0.000 0.237 500 I C 0.476 176.595 176.117 0.003 0.000 1.073 500 I CA 0.915 62.211 61.300 -0.007 0.000 1.359 500 I CB -0.123 37.875 38.000 -0.003 0.000 1.083 500 I HN 0.204 nan 8.210 nan 0.000 0.412 501 N N -0.495 118.210 118.700 0.008 0.000 2.549 501 N HA 0.231 4.972 4.740 0.002 0.000 0.290 501 N C -2.627 172.894 175.510 0.019 0.000 1.122 501 N CA -1.565 51.497 53.050 0.021 0.000 0.885 501 N CB 1.465 39.972 38.487 0.034 0.000 1.455 501 N HN -0.149 nan 8.380 nan 0.000 0.521 502 P HA -0.067 nan 4.420 nan 0.000 0.218 502 P C 1.122 178.428 177.300 0.011 0.000 1.149 502 P CA 1.375 64.480 63.100 0.009 0.000 0.817 502 P CB 0.318 32.024 31.700 0.011 0.000 0.785 503 T N -0.059 114.511 114.554 0.028 0.000 2.529 503 T HA -0.224 4.128 4.350 0.002 0.000 0.261 503 T C 1.931 176.646 174.700 0.026 0.000 1.110 503 T CA 2.876 64.993 62.100 0.030 0.000 1.192 503 T CB -1.640 67.265 68.868 0.060 0.000 0.864 503 T HN 0.324 nan 8.240 nan 0.000 0.407 504 T N 1.640 116.219 114.554 0.042 0.000 2.597 504 T HA -0.183 4.168 4.350 0.002 0.000 0.267 504 T C 2.032 176.756 174.700 0.039 0.000 1.053 504 T CA 1.820 63.951 62.100 0.052 0.000 1.165 504 T CB -1.337 67.559 68.868 0.048 0.000 0.863 504 T HN 0.158 nan 8.240 nan 0.000 0.427 505 V N 1.349 121.280 119.914 0.029 0.000 2.363 505 V HA -0.239 3.883 4.120 0.002 0.000 0.254 505 V C 2.883 178.980 176.094 0.004 0.000 1.074 505 V CA 2.254 64.570 62.300 0.026 0.000 1.069 505 V CB -0.816 31.024 31.823 0.029 0.000 0.659 505 V HN 0.446 nan 8.190 nan 0.000 0.455 506 M N -0.629 118.953 119.600 -0.030 0.000 2.073 506 M HA -0.096 4.385 4.480 0.002 0.000 0.259 506 M C 2.506 178.733 176.300 -0.121 0.000 1.079 506 M CA 1.842 57.064 55.300 -0.130 0.000 1.131 506 M CB -1.325 31.176 32.600 -0.166 0.000 1.316 506 M HN 0.377 nan 8.290 nan 0.000 0.415 507 S N 0.516 116.195 115.700 -0.034 0.000 2.378 507 S HA -0.233 4.238 4.470 0.002 0.000 0.229 507 S C 2.082 176.713 174.600 0.052 0.000 1.052 507 S CA 2.130 60.351 58.200 0.035 0.000 1.084 507 S CB -0.629 62.620 63.200 0.082 0.000 0.950 507 S HN 0.627 nan 8.310 nan 0.000 0.440 508 S N 1.407 117.137 115.700 0.050 0.000 2.404 508 S HA -0.242 4.229 4.470 0.002 0.000 0.230 508 S C 1.970 176.597 174.600 0.045 0.000 1.046 508 S CA 1.997 60.227 58.200 0.050 0.000 1.135 508 S CB -0.756 62.474 63.200 0.050 0.000 1.056 508 S HN 0.514 nan 8.310 nan 0.000 0.426 509 I N 0.100 120.690 120.570 0.033 0.000 2.208 509 I HA -0.109 4.063 4.170 0.002 0.000 0.245 509 I C 1.998 178.189 176.117 0.124 0.000 1.097 509 I CA 1.746 63.071 61.300 0.042 0.000 1.363 509 I CB -0.875 37.124 38.000 -0.002 0.000 1.051 509 I HN 0.369 nan 8.210 nan 0.000 0.413 510 Y N 2.071 122.327 120.300 -0.074 0.000 2.060 510 Y HA 0.161 4.712 4.550 0.002 0.000 0.276 510 Y C 2.249 178.103 175.900 -0.077 0.000 1.127 510 Y CA 1.031 59.077 58.100 -0.090 0.000 1.104 510 Y CB -1.070 37.338 38.460 -0.087 0.000 0.983 510 Y HN 0.426 nan 8.280 nan 0.000 0.483 511 G N -0.255 108.607 108.800 0.104 0.000 2.186 511 G HA2 -0.130 3.831 3.960 0.002 0.000 0.130 511 G HA3 -0.130 3.831 3.960 0.002 0.000 0.130 511 G C -0.042 174.825 174.900 -0.056 0.000 1.031 511 G CA 0.035 45.128 45.100 -0.012 0.000 0.697 511 G HN 0.334 nan 8.290 nan 0.000 0.494 512 K N -0.965 119.425 120.400 -0.017 0.000 2.597 512 K HA 0.684 5.006 4.320 0.002 0.000 0.282 512 K C 0.109 176.697 176.600 -0.020 0.000 0.975 512 K CA -0.329 55.923 56.287 -0.059 0.000 0.867 512 K CB 1.685 34.167 32.500 -0.031 0.000 1.465 512 K HN 0.965 nan 8.250 nan 0.000 0.417 513 A N 1.617 124.406 122.820 -0.051 0.000 2.537 513 A HA 0.359 4.680 4.320 0.002 0.000 0.260 513 A C 0.001 177.616 177.584 0.051 0.000 1.082 513 A CA 0.203 52.250 52.037 0.017 0.000 0.765 513 A CB -0.853 18.157 19.000 0.016 0.000 1.019 513 A HN 0.520 nan 8.150 nan 0.000 0.507 514 V N -0.830 119.121 119.914 0.062 0.000 3.182 514 V HA 1.026 5.147 4.120 0.002 0.000 0.308 514 V C -0.204 175.908 176.094 0.030 0.000 1.240 514 V CA -0.418 61.919 62.300 0.061 0.000 1.063 514 V CB 1.419 33.287 31.823 0.076 0.000 1.076 514 V HN 2.044 nan 8.190 nan 0.000 0.446 515 A N 0.181 123.016 122.820 0.026 0.000 2.572 515 A HA 1.100 5.422 4.320 0.002 0.000 0.295 515 A C -0.474 177.124 177.584 0.024 0.000 1.072 515 A CA -0.234 51.816 52.037 0.021 0.000 0.691 515 A CB 1.576 20.585 19.000 0.015 0.000 1.291 515 A HN 2.746 nan 8.150 nan 0.000 0.404 516 A N 0.968 123.804 122.820 0.027 0.000 2.604 516 A HA 0.778 5.099 4.320 0.002 0.000 0.295 516 A C -0.792 176.811 177.584 0.032 0.000 1.067 516 A CA -0.452 51.602 52.037 0.028 0.000 0.683 516 A CB 1.361 20.371 19.000 0.016 0.000 1.281 516 A HN 0.989 nan 8.150 nan 0.000 0.407 517 K N 0.233 120.649 120.400 0.027 0.000 2.258 517 K HA 0.675 4.996 4.320 0.002 0.000 0.236 517 K C -0.384 176.232 176.600 0.027 0.000 1.008 517 K CA -0.770 55.532 56.287 0.024 0.000 0.869 517 K CB 1.515 34.022 32.500 0.011 0.000 1.171 517 K HN 0.691 nan 8.250 nan 0.000 0.447 518 R N 2.956 123.469 120.500 0.021 0.000 2.360 518 R HA 0.314 4.655 4.340 0.002 0.000 0.318 518 R C -1.206 175.107 176.300 0.022 0.000 0.950 518 R CA -0.472 55.639 56.100 0.017 0.000 0.837 518 R CB 0.482 30.780 30.300 -0.004 0.000 1.165 518 R HN 0.510 nan 8.270 nan 0.000 0.458 519 L N 5.849 127.092 121.223 0.033 0.000 2.417 519 L HA 0.380 4.722 4.340 0.002 0.000 0.258 519 L C 1.098 177.985 176.870 0.027 0.000 1.088 519 L CA -0.296 54.567 54.840 0.038 0.000 0.975 519 L CB 0.919 43.014 42.059 0.060 0.000 1.341 519 L HN 1.076 nan 8.230 nan 0.000 0.431 520 G N 2.119 110.927 108.800 0.014 0.000 2.591 520 G HA2 -0.380 3.581 3.960 0.002 0.000 0.298 520 G HA3 -0.380 3.581 3.960 0.002 0.000 0.298 520 G C 0.323 175.222 174.900 -0.002 0.000 1.195 520 G CA 0.624 45.727 45.100 0.006 0.000 0.989 520 G HN 0.620 nan 8.290 nan 0.000 0.551 521 D N 0.331 120.735 120.400 0.005 0.000 2.358 521 D HA 0.393 5.035 4.640 0.002 0.000 0.241 521 D C 0.383 176.700 176.300 0.028 0.000 1.094 521 D CA 0.810 54.813 54.000 0.005 0.000 0.907 521 D CB 0.362 41.172 40.800 0.016 0.000 0.893 521 D HN 0.373 nan 8.370 nan 0.000 0.528 522 V N 0.953 120.889 119.914 0.036 0.000 2.760 522 V HA 0.337 4.459 4.120 0.002 0.000 0.309 522 V C -0.410 175.729 176.094 0.076 0.000 1.077 522 V CA -0.886 61.457 62.300 0.072 0.000 0.910 522 V CB 2.722 34.585 31.823 0.067 0.000 1.008 522 V HN -0.061 nan 8.190 nan 0.000 0.424 523 I N 3.465 124.110 120.570 0.126 0.000 2.377 523 I HA 0.461 4.632 4.170 0.002 0.000 0.293 523 I C 0.065 176.278 176.117 0.160 0.000 0.987 523 I CA -0.196 61.181 61.300 0.129 0.000 1.185 523 I CB 2.172 40.264 38.000 0.154 0.000 1.341 523 I HN 0.732 nan 8.210 nan 0.000 0.455 524 S N 6.382 122.152 115.700 0.117 0.000 2.594 524 S HA 0.566 5.037 4.470 0.002 0.000 0.322 524 S C -0.709 173.960 174.600 0.115 0.000 1.085 524 S CA -0.671 57.598 58.200 0.115 0.000 1.116 524 S CB 1.017 64.266 63.200 0.082 0.000 0.979 524 S HN 0.274 nan 8.310 nan 0.000 0.465 525 V N 4.124 124.151 119.914 0.188 0.000 2.567 525 V HA 0.660 4.781 4.120 0.002 0.000 0.289 525 V C 0.687 176.878 176.094 0.161 0.000 1.049 525 V CA -0.377 62.021 62.300 0.163 0.000 0.969 525 V CB 1.197 33.147 31.823 0.212 0.000 0.995 525 V HN 1.094 nan 8.190 nan 0.000 0.471 526 S N 3.754 119.521 115.700 0.112 0.000 2.855 526 S HA 0.723 5.195 4.470 0.002 0.000 0.308 526 S C -0.883 173.782 174.600 0.109 0.000 1.077 526 S CA -0.990 57.270 58.200 0.099 0.000 0.896 526 S CB 1.594 64.826 63.200 0.053 0.000 1.339 526 S HN 0.642 nan 8.310 nan 0.000 0.602 527 Q N -0.720 119.129 119.800 0.081 0.000 2.372 527 Q HA 0.583 4.924 4.340 0.002 0.000 0.273 527 Q C -1.402 174.626 176.000 0.047 0.000 1.078 527 Q CA -0.786 55.061 55.803 0.073 0.000 0.806 527 Q CB 2.125 30.907 28.738 0.074 0.000 1.332 527 Q HN 0.735 nan 8.270 nan 0.000 0.435 528 c N 0.881 119.504 118.600 0.038 0.000 2.349 528 c HA 0.691 5.262 4.570 0.002 0.000 0.361 528 c C -0.101 174.009 174.090 0.034 0.000 1.189 528 c CA -0.653 55.691 56.329 0.025 0.000 2.155 528 c CB 1.231 43.744 42.510 0.005 0.000 2.336 528 c HN 0.606 nan 8.230 nan 0.000 0.540 529 V N 4.219 124.160 119.914 0.046 0.000 2.376 529 V HA 0.441 4.562 4.120 0.002 0.000 0.287 529 V C -2.195 173.957 176.094 0.098 0.000 1.015 529 V CA -1.504 60.840 62.300 0.073 0.000 0.834 529 V CB 1.903 33.777 31.823 0.086 0.000 1.001 529 V HN 0.875 nan 8.190 nan 0.000 0.428 530 P HA 0.123 nan 4.420 nan 0.000 0.267 530 P C -0.078 177.219 177.300 -0.005 0.000 1.205 530 P CA 0.433 63.545 63.100 0.020 0.000 0.765 530 P CB 1.139 32.853 31.700 0.023 0.000 0.828 531 V N 0.767 120.576 119.914 -0.176 0.000 3.403 531 V HA 0.406 4.528 4.120 0.002 0.000 0.305 531 V C 0.586 176.512 176.094 -0.281 0.000 1.060 531 V CA -1.010 61.012 62.300 -0.463 0.000 1.053 531 V CB 0.400 31.663 31.823 -0.933 0.000 1.198 531 V HN 0.398 nan 8.190 nan 0.000 0.447 532 N N 1.674 120.195 118.700 -0.297 0.000 2.414 532 N HA 0.023 4.764 4.740 0.002 0.000 0.268 532 N C 0.831 176.263 175.510 -0.129 0.000 1.286 532 N CA 0.358 53.327 53.050 -0.136 0.000 0.896 532 N CB 0.985 39.422 38.487 -0.083 0.000 1.093 532 N HN 0.741 nan 8.380 nan 0.000 0.480 533 Q N 2.926 122.684 119.800 -0.069 0.000 2.172 533 Q HA -0.001 4.340 4.340 0.002 0.000 0.200 533 Q C 1.553 177.515 176.000 -0.063 0.000 0.964 533 Q CA 1.153 56.923 55.803 -0.054 0.000 0.855 533 Q CB -0.502 28.243 28.738 0.011 0.000 0.918 533 Q HN 0.730 nan 8.270 nan 0.000 0.444 534 A N 0.850 123.646 122.820 -0.041 0.000 1.827 534 A HA -0.107 4.214 4.320 0.002 0.000 0.215 534 A C 1.232 178.783 177.584 -0.055 0.000 1.212 534 A CA 1.675 53.692 52.037 -0.033 0.000 0.624 534 A CB -1.018 17.974 19.000 -0.013 0.000 0.853 534 A HN 0.308 nan 8.150 nan 0.000 0.450 535 T N 0.350 114.874 114.554 -0.050 0.000 3.185 535 T HA 0.431 4.783 4.350 0.002 0.000 0.287 535 T C -0.683 173.969 174.700 -0.079 0.000 1.051 535 T CA 0.320 62.392 62.100 -0.047 0.000 1.051 535 T CB -0.097 68.764 68.868 -0.011 0.000 1.034 535 T HN 0.460 nan 8.240 nan 0.000 0.685 536 V N 4.728 124.554 119.914 -0.147 0.000 2.488 536 V HA 0.711 4.832 4.120 0.002 0.000 0.293 536 V C -0.364 175.607 176.094 -0.205 0.000 1.027 536 V CA -0.385 61.762 62.300 -0.254 0.000 0.862 536 V CB 1.714 33.164 31.823 -0.623 0.000 1.008 536 V HN 0.844 nan 8.190 nan 0.000 0.428 537 T N 4.716 119.204 114.554 -0.109 0.000 2.876 537 T HA 0.737 5.089 4.350 0.002 0.000 0.289 537 T C -0.978 173.694 174.700 -0.046 0.000 1.014 537 T CA -0.652 61.407 62.100 -0.069 0.000 0.986 537 T CB 1.692 70.535 68.868 -0.041 0.000 1.021 537 T HN 0.797 nan 8.240 nan 0.000 0.458 538 L N 2.285 123.473 121.223 -0.059 0.000 2.344 538 L HA 0.760 5.102 4.340 0.002 0.000 0.272 538 L C -0.203 176.648 176.870 -0.032 0.000 1.035 538 L CA -0.536 54.272 54.840 -0.053 0.000 0.807 538 L CB 1.344 43.315 42.059 -0.147 0.000 1.237 538 L HN 0.819 nan 8.230 nan 0.000 0.442 539 R N 2.608 123.120 120.500 0.020 0.000 2.711 539 R HA 0.393 4.735 4.340 0.002 0.000 0.284 539 R C 0.316 176.666 176.300 0.082 0.000 0.968 539 R CA -0.791 55.325 56.100 0.026 0.000 0.924 539 R CB 1.636 31.951 30.300 0.026 0.000 1.162 539 R HN 0.551 nan 8.270 nan 0.000 0.465 540 K N 0.664 121.067 120.400 0.005 0.000 2.062 540 K HA -0.039 4.282 4.320 0.002 0.000 0.205 540 K C 0.880 177.479 176.600 -0.001 0.000 1.051 540 K CA 1.185 57.444 56.287 -0.045 0.000 0.941 540 K CB 0.129 32.579 32.500 -0.084 0.000 0.719 540 K HN 0.665 nan 8.250 nan 0.000 0.440 541 S N -0.541 115.218 115.700 0.098 0.000 2.608 541 S HA 0.146 4.617 4.470 0.002 0.000 0.261 541 S C 0.677 175.424 174.600 0.245 0.000 1.314 541 S CA -0.284 58.057 58.200 0.235 0.000 0.992 541 S CB 1.105 64.420 63.200 0.192 0.000 0.935 541 S HN 0.152 nan 8.310 nan 0.000 0.564 542 M N -0.210 119.555 119.600 0.276 0.000 2.313 542 M HA 0.273 4.754 4.480 0.002 0.000 0.400 542 M C 0.484 176.921 176.300 0.229 0.000 0.989 542 M CA -0.132 55.369 55.300 0.335 0.000 0.977 542 M CB 0.665 33.523 32.600 0.430 0.000 1.808 542 M HN 0.612 nan 8.290 nan 0.000 0.613 551 C N 0.731 119.809 119.300 -0.369 0.000 3.080 551 C HA 0.693 5.155 4.460 0.002 0.000 0.307 551 C C -1.148 173.676 174.990 -0.277 0.000 1.311 551 C CA -0.618 58.133 59.018 -0.446 0.000 1.533 551 C CB 1.975 29.303 27.740 -0.687 0.000 1.970 551 C HN 0.748 nan 8.230 nan 0.000 0.467 552 Y N 1.512 121.817 120.300 0.008 0.000 2.393 552 Y HA 0.193 4.744 4.550 0.002 0.000 0.338 552 Y C 1.731 177.702 175.900 0.119 0.000 1.029 552 Y CA -0.005 58.127 58.100 0.054 0.000 1.239 552 Y CB 0.755 39.241 38.460 0.043 0.000 1.170 552 Y HN 0.778 nan 8.280 nan 0.000 0.515 553 S N 2.922 118.772 115.700 0.249 0.000 2.515 553 S HA 0.083 4.554 4.470 0.002 0.000 0.231 553 S C 0.414 175.131 174.600 0.196 0.000 0.987 553 S CA 0.172 58.518 58.200 0.243 0.000 0.936 553 S CB -0.092 63.235 63.200 0.213 0.000 0.766 553 S HN 0.590 nan 8.310 nan 0.000 0.528 554 R N 1.345 121.898 120.500 0.088 0.000 2.532 554 R HA 0.466 4.807 4.340 0.002 0.000 0.297 554 R C -3.307 172.912 176.300 -0.134 0.000 0.984 554 R CA -2.301 53.717 56.100 -0.137 0.000 0.884 554 R CB 1.133 31.403 30.300 -0.051 0.000 1.182 554 R HN 0.109 nan 8.270 nan 0.000 0.442 555 P HA -0.025 nan 4.420 nan 0.000 0.270 555 P C -0.454 176.800 177.300 -0.076 0.000 1.216 555 P CA 0.172 63.216 63.100 -0.092 0.000 0.788 555 P CB 0.586 32.197 31.700 -0.148 0.000 0.883 556 L N 0.937 122.140 121.223 -0.034 0.000 2.334 556 L HA 0.723 5.064 4.340 0.002 0.000 0.272 556 L C -0.114 176.767 176.870 0.018 0.000 1.020 556 L CA -0.816 54.000 54.840 -0.039 0.000 0.812 556 L CB 1.661 43.667 42.059 -0.089 0.000 1.264 556 L HN 0.170 nan 8.230 nan 0.000 0.439 557 V N -1.650 118.295 119.914 0.051 0.000 3.077 557 V HA 0.685 4.807 4.120 0.002 0.000 0.299 557 V C -0.740 175.437 176.094 0.137 0.000 1.276 557 V CA -0.552 61.794 62.300 0.075 0.000 0.993 557 V CB 1.708 33.583 31.823 0.086 0.000 1.076 557 V HN 0.675 nan 8.190 nan 0.000 0.434 558 S N 2.406 118.175 115.700 0.115 0.000 2.568 558 S HA 1.038 5.509 4.470 0.002 0.000 0.293 558 S C -0.913 173.783 174.600 0.161 0.000 1.089 558 S CA -0.523 57.740 58.200 0.105 0.000 0.945 558 S CB 1.764 64.967 63.200 0.006 0.000 1.077 558 S HN 1.600 nan 8.310 nan 0.000 0.485 559 F N -1.101 118.845 119.950 -0.006 0.000 2.741 559 F HA 0.843 5.371 4.527 0.002 0.000 0.311 559 F C -0.586 175.209 175.800 -0.008 0.000 1.149 559 F CA -0.832 57.121 58.000 -0.078 0.000 0.930 559 F CB 0.861 39.749 39.000 -0.186 0.000 1.312 559 F HN 0.547 nan 8.300 nan 0.000 0.450 560 S N 0.134 115.886 115.700 0.087 0.000 2.841 560 S HA 0.887 5.358 4.470 0.002 0.000 0.318 560 S C -1.563 173.011 174.600 -0.044 0.000 1.127 560 S CA -0.528 57.740 58.200 0.113 0.000 0.883 560 S CB 1.226 64.498 63.200 0.119 0.000 1.271 560 S HN 0.590 nan 8.310 nan 0.000 0.567 566 K N 1.945 122.414 120.400 0.114 0.000 2.318 566 K HA 0.638 4.960 4.320 0.002 0.000 0.243 566 K C 0.420 177.057 176.600 0.062 0.000 1.047 566 K CA -0.160 56.150 56.287 0.038 0.000 0.937 566 K CB 0.540 33.014 32.500 -0.043 0.000 1.225 566 K HN 0.328 nan 8.250 nan 0.000 0.506 567 T N -1.279 113.231 114.554 -0.072 0.000 2.952 567 T HA 0.490 4.842 4.350 0.002 0.000 0.286 567 T C -1.054 173.483 174.700 -0.272 0.000 1.024 567 T CA -0.461 61.594 62.100 -0.075 0.000 1.029 567 T CB 0.468 69.287 68.868 -0.082 0.000 1.094 567 T HN 0.370 nan 8.240 nan 0.000 0.515 568 Y N -0.375 119.742 120.300 -0.304 0.000 2.705 568 Y HA 0.609 5.161 4.550 0.002 0.000 0.332 568 Y C -0.567 175.134 175.900 -0.332 0.000 1.157 568 Y CA -1.121 56.775 58.100 -0.341 0.000 1.091 568 Y CB 2.011 40.183 38.460 -0.480 0.000 1.301 568 Y HN 0.719 nan 8.280 nan 0.000 0.488 569 E N -0.069 120.119 120.200 -0.021 0.000 2.263 569 E HA 0.677 5.028 4.350 0.002 0.000 0.268 569 E C -0.574 176.088 176.600 0.103 0.000 0.884 569 E CA -0.737 55.672 56.400 0.016 0.000 0.766 569 E CB 2.251 31.951 29.700 0.001 0.000 1.196 569 E HN 0.802 nan 8.360 nan 0.000 0.416 570 G N 1.199 110.099 108.800 0.166 0.000 2.749 570 G HA2 0.448 4.409 3.960 0.002 0.000 0.300 570 G HA3 0.448 4.409 3.960 0.002 0.000 0.300 570 G C -1.524 173.462 174.900 0.143 0.000 1.352 570 G CA -0.684 44.540 45.100 0.206 0.000 0.789 570 G HN 0.364 nan 8.290 nan 0.000 0.509 571 Q N -0.129 119.773 119.800 0.169 0.000 2.333 571 Q HA 0.542 4.883 4.340 0.002 0.000 0.267 571 Q C -0.803 175.340 176.000 0.237 0.000 1.012 571 Q CA -0.652 55.227 55.803 0.128 0.000 0.824 571 Q CB 1.825 30.592 28.738 0.048 0.000 1.290 571 Q HN 0.439 nan 8.270 nan 0.000 0.449 572 L N 3.094 124.403 121.223 0.144 0.000 2.361 572 L HA 0.390 4.731 4.340 0.002 0.000 0.278 572 L C 0.677 177.675 176.870 0.213 0.000 1.113 572 L CA -0.245 54.687 54.840 0.153 0.000 0.849 572 L CB 0.718 42.826 42.059 0.081 0.000 1.155 572 L HN 0.736 nan 8.230 nan 0.000 0.452 573 G N 1.632 110.590 108.800 0.263 0.000 2.488 573 G HA2 0.287 4.248 3.960 0.002 0.000 0.318 573 G HA3 0.287 4.248 3.960 0.002 0.000 0.318 573 G C -0.389 174.593 174.900 0.137 0.000 1.188 573 G CA -0.373 44.932 45.100 0.341 0.000 0.944 573 G HN 0.413 nan 8.290 nan 0.000 0.495 574 T N -0.462 114.170 114.554 0.131 0.000 2.916 574 T HA 0.310 4.661 4.350 0.002 0.000 0.303 574 T C 0.249 174.909 174.700 -0.066 0.000 1.025 574 T CA 1.154 63.277 62.100 0.039 0.000 1.142 574 T CB -0.022 68.874 68.868 0.047 0.000 0.947 574 T HN 0.647 nan 8.240 nan 0.000 0.544 575 D N 2.686 122.977 120.400 -0.182 0.000 3.044 575 D HA -0.170 4.472 4.640 0.002 0.000 0.206 575 D C 0.455 176.506 176.300 -0.415 0.000 1.053 575 D CA 0.976 54.750 54.000 -0.376 0.000 0.990 575 D CB -1.819 38.788 40.800 -0.321 0.000 1.078 575 D HN 0.890 nan 8.370 nan 0.000 0.433 576 N N -0.418 118.070 118.700 -0.354 0.000 2.776 576 N HA -0.248 4.493 4.740 0.002 0.000 0.249 576 N C -0.067 175.192 175.510 -0.418 0.000 1.111 576 N CA 0.953 53.666 53.050 -0.563 0.000 0.711 576 N CB -0.420 37.380 38.487 -1.145 0.000 1.065 576 N HN 0.603 nan 8.380 nan 0.000 0.556 577 E N 0.520 120.586 120.200 -0.223 0.000 2.342 577 E HA 0.579 4.930 4.350 0.002 0.000 0.257 577 E C -0.358 176.107 176.600 -0.226 0.000 1.150 577 E CA -0.155 56.107 56.400 -0.231 0.000 0.926 577 E CB 0.823 30.379 29.700 -0.240 0.000 1.074 577 E HN 0.201 nan 8.360 nan 0.000 0.449 578 I N 1.836 122.162 120.570 -0.408 0.000 2.686 578 I HA 0.337 4.508 4.170 0.002 0.000 0.295 578 I C -1.074 174.727 176.117 -0.527 0.000 1.114 578 I CA -0.616 60.509 61.300 -0.293 0.000 1.038 578 I CB 1.361 39.222 38.000 -0.231 0.000 1.238 578 I HN 0.475 nan 8.210 nan 0.000 0.420 591 T N 0.446 115.000 114.554 -0.001 0.000 3.574 591 T HA -0.119 4.232 4.350 0.002 0.000 0.406 591 T C 0.205 174.871 174.700 -0.058 0.000 0.765 591 T CA 1.204 63.291 62.100 -0.022 0.000 2.116 591 T CB -2.400 66.460 68.868 -0.013 0.000 1.724 591 T HN 2.228 nan 8.240 nan 0.000 0.738 592 S N 0.492 116.129 115.700 -0.106 0.000 2.434 592 S HA 0.548 5.020 4.470 0.002 0.000 0.318 592 S C -0.358 174.093 174.600 -0.247 0.000 1.062 592 S CA -0.806 57.250 58.200 -0.241 0.000 1.116 592 S CB 1.684 64.603 63.200 -0.468 0.000 0.977 592 S HN 0.676 nan 8.310 nan 0.000 0.480 593 Q N 3.567 123.286 119.800 -0.135 0.000 2.357 593 Q HA 0.513 4.854 4.340 0.002 0.000 0.266 593 Q C -1.871 174.191 176.000 0.104 0.000 1.021 593 Q CA -0.617 55.128 55.803 -0.097 0.000 0.784 593 Q CB 1.071 29.764 28.738 -0.075 0.000 1.243 593 Q HN 0.865 nan 8.270 nan 0.000 0.465 594 Y N 2.000 122.073 120.300 -0.379 0.000 2.638 594 Y HA 0.524 5.075 4.550 0.002 0.000 0.339 594 Y C -1.344 174.157 175.900 -0.665 0.000 1.084 594 Y CA -1.132 56.744 58.100 -0.373 0.000 1.068 594 Y CB 2.168 40.535 38.460 -0.154 0.000 1.294 594 Y HN 0.535 nan 8.280 nan 0.000 0.480 595 Y N 0.846 120.829 120.300 -0.528 0.000 2.504 595 Y HA 0.566 5.118 4.550 0.002 0.000 0.344 595 Y C -1.381 174.022 175.900 -0.828 0.000 1.023 595 Y CA -1.159 56.671 58.100 -0.450 0.000 1.020 595 Y CB 1.825 40.104 38.460 -0.301 0.000 1.282 595 Y HN 0.326 nan 8.280 nan 0.000 0.454 596 F N 0.499 120.485 119.950 0.060 0.000 2.613 596 F HA 0.496 5.024 4.527 0.002 0.000 0.310 596 F C -0.467 175.352 175.800 0.031 0.000 1.085 596 F CA -1.113 56.892 58.000 0.009 0.000 0.945 596 F CB 2.168 41.137 39.000 -0.051 0.000 1.298 596 F HN 0.304 nan 8.300 nan 0.000 0.455 597 Q N 0.986 120.919 119.800 0.222 0.000 2.222 597 Q HA 0.702 5.044 4.340 0.002 0.000 0.252 597 Q C -0.661 175.430 176.000 0.151 0.000 0.926 597 Q CA -0.646 55.219 55.803 0.104 0.000 0.899 597 Q CB 2.267 31.000 28.738 -0.008 0.000 1.250 597 Q HN 0.679 nan 8.270 nan 0.000 0.441 598 S N -0.066 115.721 115.700 0.145 0.000 2.688 598 S HA 0.609 5.080 4.470 0.002 0.000 0.275 598 S C -0.848 173.893 174.600 0.235 0.000 1.175 598 S CA -0.413 57.968 58.200 0.301 0.000 0.818 598 S CB 1.252 64.765 63.200 0.521 0.000 1.157 598 S HN 0.759 nan 8.310 nan 0.000 0.482 599 G N 2.011 111.140 108.800 0.549 0.000 2.428 599 G HA2 0.301 4.263 3.960 0.002 0.000 0.290 599 G HA3 0.301 4.263 3.960 0.002 0.000 0.290 599 G C 0.398 175.424 174.900 0.210 0.000 0.996 599 G CA 0.664 46.016 45.100 0.421 0.000 1.406 599 G HN 1.122 nan 8.290 nan 0.000 0.445 600 N N 0.154 118.915 118.700 0.102 0.000 2.882 600 N HA -0.166 4.576 4.740 0.002 0.000 0.249 600 N C -0.061 175.469 175.510 0.034 0.000 1.079 600 N CA 1.583 54.671 53.050 0.063 0.000 0.800 600 N CB -1.068 37.465 38.487 0.076 0.000 1.124 600 N HN 0.977 nan 8.380 nan 0.000 0.557 601 E N -1.524 118.682 120.200 0.010 0.000 2.391 601 E HA 0.504 4.856 4.350 0.002 0.000 0.280 601 E C -0.923 175.581 176.600 -0.160 0.000 1.142 601 E CA -0.740 55.620 56.400 -0.067 0.000 0.889 601 E CB 0.464 30.119 29.700 -0.075 0.000 1.282 601 E HN 0.078 nan 8.360 nan 0.000 0.430 602 I N 0.646 121.083 120.570 -0.221 0.000 2.822 602 I HA 0.483 4.654 4.170 0.002 0.000 0.312 602 I C -0.397 175.480 176.117 -0.400 0.000 1.011 602 I CA -1.102 60.079 61.300 -0.197 0.000 1.105 602 I CB 1.358 39.321 38.000 -0.062 0.000 1.291 602 I HN 0.467 nan 8.210 nan 0.000 0.474 603 H N 2.930 122.081 119.070 0.136 0.000 2.609 603 H HA 0.338 4.895 4.556 0.002 0.000 0.344 603 H C -1.017 174.400 175.328 0.149 0.000 1.040 603 H CA -0.544 55.589 56.048 0.142 0.000 1.216 603 H CB 2.334 32.126 29.762 0.050 0.000 1.529 603 H HN 0.143 nan 8.280 nan 0.000 0.519 604 V N 5.094 125.217 119.914 0.350 0.000 2.408 604 V HA 0.115 4.236 4.120 0.002 0.000 0.267 604 V C -0.269 176.091 176.094 0.443 0.000 1.047 604 V CA -0.167 62.282 62.300 0.249 0.000 0.937 604 V CB -0.136 31.849 31.823 0.270 0.000 0.999 604 V HN 0.668 nan 8.190 nan 0.000 0.472 605 Y N 3.887 124.150 120.300 -0.062 0.000 2.388 605 Y HA 0.412 4.963 4.550 0.002 0.000 0.328 605 Y C 0.427 176.263 175.900 -0.107 0.000 0.963 605 Y CA -1.109 57.004 58.100 0.023 0.000 1.240 605 Y CB 1.439 39.991 38.460 0.154 0.000 1.118 605 Y HN 0.582 nan 8.280 nan 0.000 0.484 606 N N 4.122 122.842 118.700 0.033 0.000 2.472 606 N HA 0.055 4.796 4.740 0.002 0.000 0.277 606 N C -0.654 174.824 175.510 -0.054 0.000 1.081 606 N CA -0.109 52.909 53.050 -0.053 0.000 0.973 606 N CB 0.552 39.021 38.487 -0.030 0.000 1.105 606 N HN 0.597 nan 8.380 nan 0.000 0.470 607 D N 2.325 122.640 120.400 -0.143 0.000 2.810 607 D HA -0.250 4.391 4.640 0.002 0.000 0.224 607 D C -0.215 175.973 176.300 -0.187 0.000 1.222 607 D CA 0.723 54.634 54.000 -0.149 0.000 0.698 607 D CB -1.250 39.546 40.800 -0.008 0.000 0.961 607 D HN 0.677 nan 8.370 nan 0.000 0.403 608 Y N -3.335 116.853 120.300 -0.187 0.000 4.705 608 Y HA -0.345 4.206 4.550 0.002 0.000 0.226 608 Y C 0.672 176.381 175.900 -0.318 0.000 1.039 608 Y CA 1.196 59.171 58.100 -0.208 0.000 1.968 608 Y CB -1.842 36.459 38.460 -0.264 0.000 1.614 608 Y HN 0.526 nan 8.280 nan 0.000 0.619 609 H N -0.686 118.366 119.070 -0.029 0.000 2.609 609 H HA 0.341 4.898 4.556 0.002 0.000 0.344 609 H C 0.022 175.118 175.328 -0.387 0.000 1.040 609 H CA -1.455 54.487 56.048 -0.176 0.000 1.216 609 H CB 0.721 30.466 29.762 -0.029 0.000 1.529 609 H HN 0.394 nan 8.280 nan 0.000 0.519 610 H N 1.766 120.366 119.070 -0.784 0.000 3.119 610 H HA -0.094 4.463 4.556 0.002 0.000 0.334 610 H C -0.247 175.099 175.328 0.030 0.000 1.042 610 H CA 0.829 56.468 56.048 -0.682 0.000 1.354 610 H CB 0.509 30.062 29.762 -0.348 0.000 1.285 610 H HN 0.579 nan 8.280 nan 0.000 0.601 611 F N 2.501 122.100 119.950 -0.586 0.000 2.268 611 F HA 0.368 4.896 4.527 0.002 0.000 0.262 611 F C -0.241 175.296 175.800 -0.439 0.000 0.910 611 F CA -0.049 57.746 58.000 -0.341 0.000 1.142 611 F CB 0.375 39.317 39.000 -0.097 0.000 1.229 611 F HN 0.498 nan 8.300 nan 0.000 0.781 612 K N -0.749 119.604 120.400 -0.079 0.000 2.507 612 K HA 0.523 4.845 4.320 0.002 0.000 0.284 612 K C -1.672 175.058 176.600 0.218 0.000 1.038 612 K CA -0.568 55.737 56.287 0.031 0.000 0.903 612 K CB 2.015 34.622 32.500 0.177 0.000 1.531 612 K HN -0.058 nan 8.250 nan 0.000 0.430 613 T N 1.464 116.159 114.554 0.235 0.000 3.008 613 T HA 0.525 4.876 4.350 0.002 0.000 0.328 613 T C -0.570 174.173 174.700 0.072 0.000 1.020 613 T CA -0.569 61.649 62.100 0.197 0.000 1.043 613 T CB -0.117 68.948 68.868 0.329 0.000 1.010 613 T HN 0.338 nan 8.240 nan 0.000 0.466 614 I N 1.817 122.401 120.570 0.023 0.000 2.488 614 I HA 0.428 4.599 4.170 0.002 0.000 0.299 614 I C 0.746 176.840 176.117 -0.039 0.000 0.984 614 I CA -1.066 60.239 61.300 0.010 0.000 1.250 614 I CB 1.203 39.217 38.000 0.022 0.000 1.389 614 I HN 0.448 nan 8.210 nan 0.000 0.488 615 E N 2.237 122.427 120.200 -0.017 0.000 2.392 615 E HA 0.029 4.380 4.350 0.002 0.000 0.256 615 E C 0.765 177.349 176.600 -0.027 0.000 1.145 615 E CA -0.458 55.931 56.400 -0.018 0.000 0.929 615 E CB 1.031 30.732 29.700 0.001 0.000 0.998 615 E HN 0.504 nan 8.360 nan 0.000 0.442 616 L N 1.404 122.614 121.223 -0.020 0.000 2.263 616 L HA -0.190 4.151 4.340 0.002 0.000 0.216 616 L C 0.562 177.421 176.870 -0.018 0.000 1.111 616 L CA 1.884 56.711 54.840 -0.021 0.000 0.773 616 L CB -0.008 42.046 42.059 -0.008 0.000 0.906 616 L HN 0.449 nan 8.230 nan 0.000 0.439 617 D N -1.340 119.054 120.400 -0.011 0.000 2.395 617 D HA 0.179 4.820 4.640 0.002 0.000 0.213 617 D C 1.849 178.140 176.300 -0.014 0.000 1.110 617 D CA 0.776 54.771 54.000 -0.009 0.000 0.835 617 D CB 0.184 40.984 40.800 0.000 0.000 0.965 617 D HN 0.390 nan 8.370 nan 0.000 0.505 618 G N 0.630 109.418 108.800 -0.019 0.000 2.408 618 G HA2 0.059 4.020 3.960 0.002 0.000 0.213 618 G HA3 0.059 4.020 3.960 0.002 0.000 0.213 618 G C 0.759 175.637 174.900 -0.037 0.000 1.177 618 G CA -0.105 44.983 45.100 -0.021 0.000 0.802 618 G HN 0.197 nan 8.290 nan 0.000 0.533 619 I N 2.119 122.657 120.570 -0.054 0.000 2.416 619 I HA 0.365 4.537 4.170 0.002 0.000 0.288 619 I C 0.857 176.931 176.117 -0.071 0.000 1.051 619 I CA -0.829 60.422 61.300 -0.081 0.000 1.375 619 I CB 1.443 39.374 38.000 -0.115 0.000 1.407 619 I HN 0.126 nan 8.210 nan 0.000 0.516 620 A N 5.258 128.034 122.820 -0.073 0.000 2.531 620 A HA 0.230 4.552 4.320 0.002 0.000 0.236 620 A C 0.259 177.804 177.584 -0.066 0.000 1.062 620 A CA 0.347 52.347 52.037 -0.062 0.000 0.760 620 A CB -0.112 18.849 19.000 -0.064 0.000 0.995 620 A HN 0.710 nan 8.150 nan 0.000 0.501 621 T N 2.936 117.460 114.554 -0.050 0.000 2.797 621 T HA 0.497 4.848 4.350 0.002 0.000 0.279 621 T C 0.005 174.667 174.700 -0.063 0.000 0.991 621 T CA -0.286 61.787 62.100 -0.045 0.000 0.979 621 T CB 0.741 69.603 68.868 -0.010 0.000 0.943 621 T HN 0.695 nan 8.240 nan 0.000 0.444 622 L N 2.044 123.214 121.223 -0.087 0.000 2.276 622 L HA 0.754 5.095 4.340 0.002 0.000 0.286 622 L C -0.294 176.430 176.870 -0.244 0.000 1.061 622 L CA -0.855 53.901 54.840 -0.140 0.000 0.807 622 L CB 0.799 42.780 42.059 -0.129 0.000 1.177 622 L HN 0.350 nan 8.230 nan 0.000 0.429 623 Q N 1.953 121.527 119.800 -0.376 0.000 2.235 623 Q HA 0.426 4.768 4.340 0.002 0.000 0.250 623 Q C 0.597 176.112 176.000 -0.809 0.000 0.909 623 Q CA 0.280 55.546 55.803 -0.893 0.000 0.910 623 Q CB 1.946 30.247 28.738 -0.728 0.000 1.223 623 Q HN 0.846 nan 8.270 nan 0.000 0.432 624 T N -2.017 111.859 114.554 -1.130 0.000 3.058 624 T HA 0.325 4.676 4.350 0.002 0.000 0.278 624 T C -0.077 174.491 174.700 -0.220 0.000 0.974 624 T CA -0.288 61.548 62.100 -0.439 0.000 0.893 624 T CB -0.106 68.651 68.868 -0.186 0.000 1.138 624 T HN 0.380 nan 8.240 nan 0.000 0.529 625 F N 2.293 122.244 119.950 0.002 0.000 2.466 625 F HA 0.479 5.008 4.527 0.002 0.000 0.363 625 F C 0.159 175.965 175.800 0.010 0.000 1.109 625 F CA -1.574 56.431 58.000 0.009 0.000 1.161 625 F CB -0.194 38.812 39.000 0.010 0.000 1.117 625 F HN -0.078 nan 8.300 nan 0.000 0.539 626 I N 2.734 123.400 120.570 0.160 0.000 2.664 626 I HA -0.094 4.077 4.170 0.002 0.000 0.284 626 I C 0.810 176.995 176.117 0.112 0.000 1.154 626 I CA 0.676 62.035 61.300 0.098 0.000 1.402 626 I CB 0.229 38.275 38.000 0.076 0.000 1.395 626 I HN 0.565 nan 8.210 nan 0.000 0.545 627 S N 6.309 122.062 115.700 0.089 0.000 2.531 627 S HA 0.232 4.703 4.470 0.002 0.000 0.279 627 S C -0.183 174.452 174.600 0.058 0.000 1.305 627 S CA -0.604 57.642 58.200 0.077 0.000 1.058 627 S CB 0.128 63.364 63.200 0.060 0.000 0.899 627 S HN 0.443 nan 8.310 nan 0.000 0.493 628 L N 6.580 127.835 121.223 0.054 0.000 2.494 628 L HA 0.371 4.713 4.340 0.002 0.000 0.251 628 L C 0.536 177.423 176.870 0.028 0.000 1.119 628 L CA 0.237 55.103 54.840 0.042 0.000 1.026 628 L CB -0.189 41.897 42.059 0.045 0.000 1.370 628 L HN 0.769 nan 8.230 nan 0.000 0.426 629 N N 1.826 120.541 118.700 0.024 0.000 3.210 629 N HA -0.040 4.701 4.740 0.002 0.000 0.314 629 N C -0.314 175.202 175.510 0.010 0.000 1.291 629 N CA -0.036 53.025 53.050 0.017 0.000 1.202 629 N CB 0.214 38.710 38.487 0.016 0.000 1.475 629 N HN 0.505 nan 8.380 nan 0.000 0.554 630 T N 0.633 115.191 114.554 0.007 0.000 2.761 630 T HA 0.121 4.472 4.350 0.002 0.000 0.296 630 T C 0.124 174.822 174.700 -0.004 0.000 0.934 630 T CA -0.455 61.645 62.100 0.000 0.000 1.091 630 T CB 0.413 69.279 68.868 -0.003 0.000 0.896 630 T HN 0.396 nan 8.240 nan 0.000 0.515 631 S N 5.909 121.606 115.700 -0.005 0.000 2.565 631 S HA 0.719 5.191 4.470 0.002 0.000 0.290 631 S C 0.097 174.691 174.600 -0.011 0.000 1.150 631 S CA -1.070 57.125 58.200 -0.008 0.000 1.058 631 S CB 0.827 64.023 63.200 -0.007 0.000 1.032 631 S HN 0.780 nan 8.310 nan 0.000 0.510 632 L N 0.396 121.612 121.223 -0.012 0.000 2.448 632 L HA 0.683 5.025 4.340 0.002 0.000 0.258 632 L C -0.231 176.632 176.870 -0.013 0.000 1.104 632 L CA -1.349 53.483 54.840 -0.014 0.000 0.800 632 L CB 0.174 42.224 42.059 -0.015 0.000 1.241 632 L HN 0.596 nan 8.230 nan 0.000 0.472 633 I N 0.733 121.295 120.570 -0.012 0.000 2.529 633 I HA 0.101 4.273 4.170 0.002 0.000 0.284 633 I C 0.575 176.687 176.117 -0.008 0.000 1.082 633 I CA 0.003 61.298 61.300 -0.009 0.000 1.406 633 I CB 0.900 38.897 38.000 -0.005 0.000 1.405 633 I HN 0.701 nan 8.210 nan 0.000 0.548 634 E N 4.537 124.730 120.200 -0.011 0.000 2.392 634 E HA 0.119 4.470 4.350 0.002 0.000 0.256 634 E C -0.729 175.864 176.600 -0.013 0.000 1.145 634 E CA -0.447 55.943 56.400 -0.017 0.000 0.929 634 E CB 0.438 30.120 29.700 -0.030 0.000 0.998 634 E HN 0.462 nan 8.360 nan 0.000 0.442 635 N N 0.550 119.239 118.700 -0.018 0.000 2.518 635 N HA 0.334 5.075 4.740 0.002 0.000 0.283 635 N C -0.899 174.579 175.510 -0.054 0.000 1.119 635 N CA -0.092 52.948 53.050 -0.016 0.000 0.983 635 N CB 0.783 39.264 38.487 -0.011 0.000 1.139 635 N HN 0.282 nan 8.380 nan 0.000 0.465 636 I N 0.452 120.976 120.570 -0.078 0.000 2.500 636 I HA 0.224 4.395 4.170 0.002 0.000 0.286 636 I C -1.093 174.886 176.117 -0.230 0.000 1.063 636 I CA -0.892 60.280 61.300 -0.214 0.000 1.062 636 I CB 1.810 39.571 38.000 -0.398 0.000 1.223 636 I HN 0.276 nan 8.210 nan 0.000 0.435 637 D N 6.243 126.544 120.400 -0.167 0.000 2.338 637 D HA 0.262 4.903 4.640 0.002 0.000 0.255 637 D C -0.526 175.693 176.300 -0.135 0.000 1.237 637 D CA 0.364 54.319 54.000 -0.074 0.000 0.883 637 D CB 0.385 41.163 40.800 -0.038 0.000 1.087 637 D HN 0.143 nan 8.370 nan 0.000 0.485 638 F N 1.796 121.745 119.950 -0.002 0.000 2.467 638 F HA 0.312 4.840 4.527 0.002 0.000 0.362 638 F C 1.171 176.969 175.800 -0.003 0.000 1.090 638 F CA -0.687 57.312 58.000 -0.002 0.000 1.202 638 F CB 0.615 39.614 39.000 -0.001 0.000 1.113 638 F HN 0.274 nan 8.300 nan 0.000 0.541 639 A N 2.819 125.721 122.820 0.137 0.000 2.407 639 A HA 0.431 4.752 4.320 0.002 0.000 0.248 639 A C 0.020 177.659 177.584 0.092 0.000 1.082 639 A CA -0.462 51.623 52.037 0.080 0.000 0.785 639 A CB 0.088 19.111 19.000 0.038 0.000 1.020 639 A HN 0.657 nan 8.150 nan 0.000 0.489 640 S N 1.551 117.285 115.700 0.057 0.000 2.410 640 S HA 0.558 5.029 4.470 0.002 0.000 0.304 640 S C -0.427 174.190 174.600 0.028 0.000 1.095 640 S CA -0.193 58.032 58.200 0.043 0.000 1.089 640 S CB -0.144 63.076 63.200 0.033 0.000 0.968 640 S HN 0.506 nan 8.310 nan 0.000 0.480 641 L N 3.369 124.606 121.223 0.023 0.000 2.371 641 L HA 0.636 4.978 4.340 0.002 0.000 0.262 641 L C -0.238 176.630 176.870 -0.003 0.000 1.006 641 L CA -0.711 54.134 54.840 0.008 0.000 0.818 641 L CB 2.147 44.211 42.059 0.007 0.000 1.354 641 L HN 0.624 nan 8.230 nan 0.000 0.415 642 E N 1.459 121.649 120.200 -0.017 0.000 2.367 642 E HA 0.317 4.669 4.350 0.002 0.000 0.273 642 E C -0.472 176.076 176.600 -0.088 0.000 0.903 642 E CA -0.874 55.509 56.400 -0.029 0.000 0.764 642 E CB 2.240 31.939 29.700 -0.000 0.000 1.252 642 E HN 0.217 nan 8.360 nan 0.000 0.446 643 L N 0.442 121.575 121.223 -0.150 0.000 2.044 643 L HA 0.112 4.453 4.340 0.002 0.000 0.205 643 L C 0.210 176.749 176.870 -0.551 0.000 1.075 643 L CA 1.564 56.165 54.840 -0.398 0.000 0.747 643 L CB -0.865 40.897 42.059 -0.495 0.000 0.903 643 L HN 0.614 nan 8.230 nan 0.000 0.435 644 Y N -0.936 119.372 120.300 0.014 0.000 2.346 644 Y HA 0.307 4.858 4.550 0.002 0.000 0.332 644 Y C 0.782 176.689 175.900 0.011 0.000 0.985 644 Y CA -1.018 57.089 58.100 0.012 0.000 1.112 644 Y CB 1.468 39.935 38.460 0.013 0.000 1.170 644 Y HN -0.053 nan 8.280 nan 0.000 0.447 645 S N 2.654 118.449 115.700 0.157 0.000 2.634 645 S HA 0.270 4.741 4.470 0.002 0.000 0.254 645 S C 1.156 175.808 174.600 0.086 0.000 1.299 645 S CA -0.450 57.806 58.200 0.093 0.000 0.974 645 S CB 0.927 64.167 63.200 0.066 0.000 1.001 645 S HN 0.826 nan 8.310 nan 0.000 0.584 646 R N 0.424 120.956 120.500 0.054 0.000 2.073 646 R HA -0.032 4.309 4.340 0.002 0.000 0.229 646 R C 1.771 178.090 176.300 0.032 0.000 1.120 646 R CA 1.562 57.685 56.100 0.039 0.000 0.967 646 R CB -0.677 29.640 30.300 0.027 0.000 0.862 646 R HN 0.705 nan 8.270 nan 0.000 0.436 647 D N 0.905 121.324 120.400 0.032 0.000 2.104 647 D HA -0.195 4.447 4.640 0.002 0.000 0.194 647 D C 1.628 177.944 176.300 0.026 0.000 0.994 647 D CA 1.095 55.110 54.000 0.025 0.000 0.830 647 D CB -0.448 40.367 40.800 0.024 0.000 0.959 647 D HN 0.248 nan 8.370 nan 0.000 0.452 648 E N 0.020 120.246 120.200 0.044 0.000 2.114 648 E HA -0.229 4.123 4.350 0.002 0.000 0.199 648 E C 2.074 178.676 176.600 0.003 0.000 1.008 648 E CA 1.209 57.636 56.400 0.047 0.000 0.810 648 E CB 0.144 29.915 29.700 0.118 0.000 0.739 648 E HN 0.241 nan 8.360 nan 0.000 0.456 649 Q N -0.290 119.513 119.800 0.005 0.000 2.123 649 Q HA -0.134 4.208 4.340 0.002 0.000 0.199 649 Q C 2.236 178.226 176.000 -0.017 0.000 0.966 649 Q CA 0.926 56.713 55.803 -0.027 0.000 0.845 649 Q CB -0.204 28.530 28.738 -0.006 0.000 0.907 649 Q HN 0.052 nan 8.270 nan 0.000 0.439 650 R N 1.274 121.773 120.500 -0.001 0.000 2.061 650 R HA 0.027 4.368 4.340 0.002 0.000 0.230 650 R C 2.004 178.305 176.300 0.001 0.000 1.140 650 R CA 1.551 57.653 56.100 0.003 0.000 0.940 650 R CB -1.020 29.285 30.300 0.008 0.000 0.839 650 R HN 0.240 nan 8.270 nan 0.000 0.429 651 A N -0.062 122.758 122.820 0.001 0.000 2.285 651 A HA -0.154 4.167 4.320 0.002 0.000 0.214 651 A C 1.824 179.399 177.584 -0.015 0.000 1.188 651 A CA 1.719 53.754 52.037 -0.004 0.000 0.707 651 A CB -0.878 18.122 19.000 0.000 0.000 0.771 651 A HN 0.499 nan 8.150 nan 0.000 0.488 652 S N -0.667 115.019 115.700 -0.023 0.000 2.548 652 S HA 0.038 4.510 4.470 0.002 0.000 0.215 652 S C 0.659 175.243 174.600 -0.026 0.000 0.976 652 S CA -0.151 58.025 58.200 -0.040 0.000 0.908 652 S CB -0.319 62.837 63.200 -0.074 0.000 0.781 652 S HN 0.496 nan 8.310 nan 0.000 0.519 653 N N 1.474 120.171 118.700 -0.005 0.000 2.524 653 N HA 0.189 4.930 4.740 0.002 0.000 0.283 653 N C 1.309 176.807 175.510 -0.021 0.000 1.142 653 N CA 0.291 53.352 53.050 0.019 0.000 0.984 653 N CB 1.965 40.493 38.487 0.069 0.000 1.155 653 N HN 0.131 nan 8.380 nan 0.000 0.467 654 V N 0.345 120.214 119.914 -0.076 0.000 2.788 654 V HA 0.245 4.366 4.120 0.002 0.000 0.251 654 V C 0.666 176.576 176.094 -0.306 0.000 1.068 654 V CA 0.728 62.889 62.300 -0.231 0.000 1.090 654 V CB -0.840 30.746 31.823 -0.396 0.000 0.710 654 V HN 0.383 nan 8.190 nan 0.000 0.467 655 F N 2.304 122.257 119.950 0.006 0.000 2.434 655 F HA 0.374 4.903 4.527 0.002 0.000 0.358 655 F C 0.800 176.614 175.800 0.023 0.000 1.136 655 F CA -0.474 57.536 58.000 0.017 0.000 1.157 655 F CB 0.288 39.300 39.000 0.020 0.000 1.167 655 F HN -0.029 nan 8.300 nan 0.000 0.539 656 D N 5.374 125.863 120.400 0.149 0.000 2.597 656 D HA -0.041 4.601 4.640 0.002 0.000 0.228 656 D C 1.632 178.028 176.300 0.159 0.000 1.120 656 D CA 0.276 54.346 54.000 0.118 0.000 1.083 656 D CB 0.161 41.005 40.800 0.074 0.000 1.116 656 D HN 0.490 nan 8.370 nan 0.000 0.487 657 L N 2.083 123.400 121.223 0.156 0.000 2.030 657 L HA -0.256 4.085 4.340 0.002 0.000 0.222 657 L C 2.071 179.038 176.870 0.161 0.000 1.082 657 L CA 2.081 57.007 54.840 0.143 0.000 0.785 657 L CB -0.618 41.457 42.059 0.026 0.000 0.895 657 L HN 0.535 nan 8.230 nan 0.000 0.439 658 E N -1.170 119.085 120.200 0.093 0.000 2.051 658 E HA -0.166 4.185 4.350 0.002 0.000 0.192 658 E C 2.062 178.747 176.600 0.141 0.000 0.991 658 E CA 1.252 57.709 56.400 0.094 0.000 0.799 658 E CB -0.322 29.407 29.700 0.049 0.000 0.748 658 E HN 0.503 nan 8.360 nan 0.000 0.449 659 G N 1.885 110.754 108.800 0.114 0.000 2.480 659 G HA2 -0.302 3.659 3.960 0.002 0.000 0.216 659 G HA3 -0.302 3.659 3.960 0.002 0.000 0.216 659 G C 1.604 176.587 174.900 0.137 0.000 1.200 659 G CA 1.403 46.563 45.100 0.100 0.000 0.782 659 G HN 0.480 nan 8.290 nan 0.000 0.554 660 I N -1.331 119.342 120.570 0.171 0.000 2.264 660 I HA 0.008 4.179 4.170 0.002 0.000 0.248 660 I C 2.312 178.521 176.117 0.154 0.000 1.111 660 I CA 0.984 62.377 61.300 0.155 0.000 1.382 660 I CB -0.677 37.416 38.000 0.156 0.000 1.060 660 I HN 0.130 nan 8.210 nan 0.000 0.418 661 F N 0.736 120.733 119.950 0.080 0.000 2.234 661 F HA 0.102 4.630 4.527 0.002 0.000 0.296 661 F C 2.648 178.541 175.800 0.156 0.000 1.089 661 F CA 1.164 59.224 58.000 0.101 0.000 1.343 661 F CB -0.265 38.764 39.000 0.047 0.000 1.040 661 F HN -0.086 nan 8.300 nan 0.000 0.498 662 R N -0.247 120.431 120.500 0.296 0.000 2.115 662 R HA -0.143 4.198 4.340 0.002 0.000 0.230 662 R C 1.871 178.286 176.300 0.192 0.000 1.111 662 R CA 1.372 57.602 56.100 0.217 0.000 0.976 662 R CB -0.212 30.174 30.300 0.142 0.000 0.870 662 R HN 0.231 nan 8.270 nan 0.000 0.445 663 E N -0.344 119.945 120.200 0.149 0.000 2.086 663 E HA -0.136 4.215 4.350 0.002 0.000 0.190 663 E C 1.492 178.175 176.600 0.139 0.000 0.975 663 E CA 0.517 56.977 56.400 0.099 0.000 0.813 663 E CB -0.150 29.563 29.700 0.021 0.000 0.768 663 E HN 0.216 nan 8.360 nan 0.000 0.457 664 Y N 1.448 121.763 120.300 0.026 0.000 2.096 664 Y HA -0.362 4.190 4.550 0.002 0.000 0.278 664 Y C 1.727 177.643 175.900 0.027 0.000 1.192 664 Y CA 2.277 60.364 58.100 -0.022 0.000 1.143 664 Y CB -0.185 38.174 38.460 -0.168 0.000 0.963 664 Y HN 0.117 nan 8.280 nan 0.000 0.505 665 N N -0.714 118.099 118.700 0.189 0.000 2.354 665 N HA -0.133 4.608 4.740 0.002 0.000 0.179 665 N C 1.649 177.202 175.510 0.072 0.000 1.021 665 N CA 1.161 54.293 53.050 0.136 0.000 0.887 665 N CB -0.715 37.907 38.487 0.225 0.000 0.974 665 N HN 0.521 nan 8.380 nan 0.000 0.437 666 F N 1.700 121.633 119.950 -0.029 0.000 2.098 666 F HA -0.161 4.367 4.527 0.002 0.000 0.294 666 F C 2.556 178.309 175.800 -0.079 0.000 1.107 666 F CA 1.276 59.256 58.000 -0.034 0.000 1.234 666 F CB -0.188 38.804 39.000 -0.013 0.000 1.002 666 F HN -0.088 nan 8.300 nan 0.000 0.472 667 Q N 1.069 120.995 119.800 0.210 0.000 2.045 667 Q HA -0.190 4.151 4.340 0.002 0.000 0.206 667 Q C 2.284 178.190 176.000 -0.158 0.000 0.991 667 Q CA 2.347 58.174 55.803 0.039 0.000 0.851 667 Q CB -0.915 27.813 28.738 -0.017 0.000 0.911 667 Q HN 0.512 nan 8.270 nan 0.000 0.418 668 A N 0.287 122.955 122.820 -0.254 0.000 1.927 668 A HA -0.335 3.986 4.320 0.002 0.000 0.220 668 A C 2.051 179.531 177.584 -0.174 0.000 1.185 668 A CA 2.152 54.041 52.037 -0.247 0.000 0.639 668 A CB -0.903 17.935 19.000 -0.270 0.000 0.820 668 A HN 0.657 nan 8.150 nan 0.000 0.451 669 Q N -0.766 118.918 119.800 -0.193 0.000 2.245 669 Q HA -0.145 4.197 4.340 0.002 0.000 0.201 669 Q C 1.797 177.665 176.000 -0.219 0.000 0.955 669 Q CA 1.364 57.054 55.803 -0.187 0.000 0.870 669 Q CB -0.222 28.395 28.738 -0.201 0.000 0.945 669 Q HN 0.773 nan 8.270 nan 0.000 0.461 670 N N 0.361 118.889 118.700 -0.287 0.000 2.069 670 N HA -0.135 4.607 4.740 0.002 0.000 0.191 670 N C 1.647 177.076 175.510 -0.134 0.000 1.031 670 N CA 1.798 54.710 53.050 -0.230 0.000 0.852 670 N CB -0.025 38.328 38.487 -0.222 0.000 1.018 670 N HN 0.299 nan 8.380 nan 0.000 0.423 671 I N 0.020 120.522 120.570 -0.114 0.000 2.493 671 I HA -0.141 4.030 4.170 0.002 0.000 0.254 671 I C 2.015 178.088 176.117 -0.074 0.000 1.160 671 I CA 0.559 61.810 61.300 -0.081 0.000 1.445 671 I CB -0.429 37.525 38.000 -0.076 0.000 1.086 671 I HN 0.167 nan 8.210 nan 0.000 0.433 672 A N 1.111 123.880 122.820 -0.086 0.000 2.067 672 A HA 0.078 4.399 4.320 0.002 0.000 0.217 672 A C 2.377 179.923 177.584 -0.064 0.000 1.156 672 A CA 1.257 53.253 52.037 -0.069 0.000 0.683 672 A CB -0.873 18.084 19.000 -0.070 0.000 0.808 672 A HN 0.435 nan 8.150 nan 0.000 0.455 673 G N -0.445 108.309 108.800 -0.077 0.000 2.464 673 G HA2 0.017 3.978 3.960 0.002 0.000 0.217 673 G HA3 0.017 3.978 3.960 0.002 0.000 0.217 673 G C 1.168 176.037 174.900 -0.051 0.000 1.138 673 G CA 0.583 45.643 45.100 -0.067 0.000 0.793 673 G HN 0.323 nan 8.290 nan 0.000 0.539 674 L N 0.647 121.840 121.223 -0.050 0.000 2.261 674 L HA 0.028 4.369 4.340 0.002 0.000 0.216 674 L C 2.660 179.511 176.870 -0.033 0.000 1.114 674 L CA 1.016 55.833 54.840 -0.038 0.000 0.777 674 L CB -0.828 41.209 42.059 -0.036 0.000 0.910 674 L HN 0.187 nan 8.230 nan 0.000 0.440 675 R N 0.127 120.607 120.500 -0.034 0.000 2.328 675 R HA -0.052 4.289 4.340 0.002 0.000 0.207 675 R C 0.357 176.642 176.300 -0.026 0.000 1.056 675 R CA 0.544 56.627 56.100 -0.029 0.000 1.016 675 R CB -0.059 30.224 30.300 -0.030 0.000 0.872 675 R HN 0.475 nan 8.270 nan 0.000 0.471 676 K N -1.315 119.069 120.400 -0.027 0.000 2.556 676 K HA 0.287 4.609 4.320 0.002 0.000 0.289 676 K C -1.598 174.989 176.600 -0.023 0.000 1.040 676 K CA -1.096 55.177 56.287 -0.023 0.000 0.894 676 K CB 1.076 33.562 32.500 -0.023 0.000 1.547 676 K HN -0.322 nan 8.250 nan 0.000 0.417 677 D N 0.823 121.212 120.400 -0.020 0.000 2.388 677 D HA 0.416 5.058 4.640 0.002 0.000 0.254 677 D C -0.313 175.976 176.300 -0.019 0.000 1.111 677 D CA -0.469 53.520 54.000 -0.018 0.000 0.993 677 D CB 1.032 41.823 40.800 -0.015 0.000 1.118 677 D HN 0.480 nan 8.370 nan 0.000 0.502 678 L N -0.961 120.251 121.223 -0.018 0.000 2.457 678 L HA 0.280 4.621 4.340 0.002 0.000 0.252 678 L C 0.198 177.060 176.870 -0.014 0.000 1.132 678 L CA -1.195 53.635 54.840 -0.018 0.000 0.938 678 L CB 0.459 42.505 42.059 -0.021 0.000 1.246 678 L HN 0.204 nan 8.230 nan 0.000 0.476 679 D N 0.000 120.393 120.400 -0.012 0.000 6.856 679 D HA 0.000 4.641 4.640 0.002 0.000 0.175 679 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 679 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 679 D HN 0.000 nan 8.370 nan 0.000 0.683