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 1i41_1_L DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.793 175.900 -0.179 0.000 1.272 50 Y CA 0.000 58.034 58.100 -0.110 0.000 1.940 50 Y CB 0.000 38.393 38.460 -0.112 0.000 1.050 51 A N 0.841 123.499 122.820 -0.270 0.000 2.324 51 A HA 0.555 4.875 4.320 0.000 0.000 0.330 51 A C 0.834 178.142 177.584 -0.461 0.000 1.165 51 A CA 0.160 51.807 52.037 -0.649 0.000 0.813 51 A CB 0.899 19.226 19.000 -1.121 0.000 1.197 51 A HN 0.787 nan 8.150 nan 0.000 0.484 52 S N 1.235 116.695 115.700 -0.400 0.000 2.395 52 S HA -0.100 4.370 4.470 0.000 0.000 0.225 52 S C 1.232 175.772 174.600 -0.100 0.000 1.027 52 S CA 1.408 59.513 58.200 -0.157 0.000 0.965 52 S CB -0.775 62.406 63.200 -0.033 0.000 0.812 52 S HN 1.132 nan 8.310 nan 0.000 0.482 53 F N 1.214 121.151 119.950 -0.021 0.000 2.795 53 F HA 0.535 5.062 4.527 0.000 0.000 0.303 53 F C 0.170 175.962 175.800 -0.014 0.000 1.186 53 F CA -0.551 57.436 58.000 -0.022 0.000 1.415 53 F CB -0.598 38.381 39.000 -0.036 0.000 1.106 53 F HN 0.031 nan 8.300 nan 0.000 0.558 54 L N 1.701 122.824 121.223 -0.167 0.000 2.442 54 L HA 0.344 4.684 4.340 0.000 0.000 0.261 54 L C 0.350 177.182 176.870 -0.063 0.000 1.000 54 L CA -0.236 54.553 54.840 -0.085 0.000 0.882 54 L CB 1.071 43.048 42.059 -0.137 0.000 1.207 54 L HN 0.074 nan 8.230 nan 0.000 0.443 55 N N 0.111 118.798 118.700 -0.022 0.000 2.415 55 N HA -0.014 4.726 4.740 0.000 0.000 0.174 55 N C 0.788 176.286 175.510 -0.020 0.000 1.048 55 N CA 0.200 53.238 53.050 -0.020 0.000 0.895 55 N CB 0.803 39.287 38.487 -0.005 0.000 1.036 55 N HN 0.477 nan 8.380 nan 0.000 0.449 56 S N 0.871 116.561 115.700 -0.016 0.000 2.565 56 S HA 0.100 4.570 4.470 0.000 0.000 0.274 56 S C 0.710 175.278 174.600 -0.054 0.000 1.309 56 S CA -0.586 57.600 58.200 -0.023 0.000 1.043 56 S CB 1.260 64.458 63.200 -0.004 0.000 0.939 56 S HN -0.013 nan 8.310 nan 0.000 0.504 57 D N 4.304 124.666 120.400 -0.062 0.000 2.104 57 D HA -0.053 4.587 4.640 0.000 0.000 0.194 57 D C 2.069 178.262 176.300 -0.177 0.000 0.994 57 D CA 1.794 55.737 54.000 -0.095 0.000 0.830 57 D CB -0.935 39.821 40.800 -0.074 0.000 0.959 57 D HN 0.784 nan 8.370 nan 0.000 0.452 58 G N 0.267 108.923 108.800 -0.239 0.000 2.491 58 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 58 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 58 G C 1.903 176.503 174.900 -0.500 0.000 1.180 58 G CA 1.372 46.058 45.100 -0.690 0.000 0.774 58 G HN 0.254 nan 8.290 nan 0.000 0.562 59 S N -0.231 115.354 115.700 -0.192 0.000 2.374 59 S HA -0.145 4.325 4.470 0.000 0.000 0.227 59 S C 2.529 177.122 174.600 -0.012 0.000 1.037 59 S CA 1.296 59.477 58.200 -0.033 0.000 1.024 59 S CB -0.315 62.892 63.200 0.011 0.000 0.861 59 S HN 0.223 nan 8.310 nan 0.000 0.456 60 V N 2.061 121.924 119.914 -0.086 0.000 2.216 60 V HA -0.240 3.880 4.120 0.000 0.000 0.243 60 V C 2.664 178.664 176.094 -0.157 0.000 1.044 60 V CA 1.767 63.997 62.300 -0.116 0.000 0.995 60 V CB -1.474 30.269 31.823 -0.133 0.000 0.633 60 V HN 0.549 nan 8.190 nan 0.000 0.446 61 A N -0.213 122.496 122.820 -0.185 0.000 1.969 61 A HA -0.315 4.005 4.320 0.000 0.000 0.223 61 A C 2.136 179.623 177.584 -0.161 0.000 1.218 61 A CA 2.773 54.703 52.037 -0.179 0.000 0.667 61 A CB -0.771 18.115 19.000 -0.190 0.000 0.826 61 A HN 0.564 nan 8.150 nan 0.000 0.472 62 I N -2.311 118.173 120.570 -0.144 0.000 2.130 62 I HA -0.181 3.989 4.170 0.000 0.000 0.234 62 I C 2.104 178.088 176.117 -0.222 0.000 1.067 62 I CA 1.641 62.845 61.300 -0.159 0.000 1.339 62 I CB -0.446 37.492 38.000 -0.104 0.000 1.073 62 I HN 0.397 nan 8.210 nan 0.000 0.405 63 H N 0.659 119.688 119.070 -0.068 0.000 2.539 63 H HA 0.336 4.892 4.556 0.000 0.000 0.267 63 H C 0.702 175.926 175.328 -0.174 0.000 0.982 63 H CA 0.082 56.111 56.048 -0.033 0.000 1.146 63 H CB -0.267 29.551 29.762 0.093 0.000 1.382 63 H HN 0.247 nan 8.280 nan 0.000 0.577 64 A N 1.010 123.665 122.820 -0.274 0.000 2.548 64 A HA 0.371 4.691 4.320 0.000 0.000 0.247 64 A C 1.485 178.753 177.584 -0.526 0.000 1.067 64 A CA 0.535 52.142 52.037 -0.716 0.000 0.757 64 A CB -0.744 17.954 19.000 -0.504 0.000 0.996 64 A HN 0.657 nan 8.150 nan 0.000 0.504 65 G N 2.031 110.421 108.800 -0.683 0.000 2.323 65 G HA2 -0.224 3.736 3.960 0.000 0.000 0.292 65 G HA3 -0.224 3.736 3.960 0.000 0.000 0.292 65 G C 0.191 175.111 174.900 0.034 0.000 1.040 65 G CA 0.984 46.034 45.100 -0.083 0.000 0.942 65 G HN 0.947 nan 8.290 nan 0.000 0.506 66 E N -2.066 118.210 120.200 0.126 0.000 3.269 66 E HA 0.069 4.419 4.350 0.000 0.000 0.272 66 E C 2.019 178.740 176.600 0.201 0.000 1.191 66 E CA -0.105 56.368 56.400 0.122 0.000 1.940 66 E CB -0.093 29.628 29.700 0.037 0.000 2.232 66 E HN 0.129 nan 8.360 nan 0.000 0.979 67 R N 1.750 122.426 120.500 0.293 0.000 2.119 67 R HA -0.096 4.244 4.340 0.000 0.000 0.246 67 R C 1.988 178.444 176.300 0.259 0.000 1.146 67 R CA 1.653 57.953 56.100 0.333 0.000 0.962 67 R CB -0.471 30.104 30.300 0.459 0.000 0.863 67 R HN 0.192 nan 8.270 nan 0.000 0.442 68 L N -2.043 119.350 121.223 0.284 0.000 2.162 68 L HA 0.262 4.602 4.340 0.000 0.000 0.205 68 L C 1.056 178.000 176.870 0.124 0.000 1.086 68 L CA 0.549 55.492 54.840 0.173 0.000 0.778 68 L CB -0.123 41.983 42.059 0.078 0.000 0.928 68 L HN 0.415 nan 8.230 nan 0.000 0.446 69 G N -1.362 107.524 108.800 0.143 0.000 2.411 69 G HA2 0.310 4.270 3.960 0.000 0.000 0.295 69 G HA3 0.310 4.270 3.960 0.000 0.000 0.295 69 G C -0.484 174.480 174.900 0.108 0.000 1.542 69 G CA -0.624 44.538 45.100 0.102 0.000 0.814 69 G HN -0.159 nan 8.290 nan 0.000 0.557 70 R N -0.785 119.765 120.500 0.083 0.000 2.435 70 R HA 0.382 4.722 4.340 0.000 0.000 0.221 70 R C 1.708 178.051 176.300 0.072 0.000 0.885 70 R CA 1.099 57.247 56.100 0.080 0.000 1.018 70 R CB 0.738 31.082 30.300 0.073 0.000 1.259 70 R HN 1.736 nan 8.270 nan 0.000 0.597 71 G N 1.266 110.100 108.800 0.056 0.000 2.194 71 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 71 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 71 G C 0.112 175.035 174.900 0.038 0.000 0.987 71 G CA 0.166 45.290 45.100 0.040 0.000 0.635 71 G HN 0.336 nan 8.290 nan 0.000 0.520 72 I N 2.178 122.778 120.570 0.050 0.000 2.782 72 I HA 0.458 4.628 4.170 0.000 0.000 0.279 72 I C 0.458 176.600 176.117 0.043 0.000 1.247 72 I CA -0.895 60.434 61.300 0.048 0.000 1.062 72 I CB 0.639 38.678 38.000 0.064 0.000 1.421 72 I HN -0.040 nan 8.210 nan 0.000 0.558 73 V N 5.219 125.154 119.914 0.034 0.000 2.644 73 V HA 0.005 4.125 4.120 0.000 0.000 0.303 73 V C 0.602 176.716 176.094 0.033 0.000 1.058 73 V CA 0.973 63.293 62.300 0.033 0.000 1.228 73 V CB -0.572 31.267 31.823 0.026 0.000 0.861 73 V HN 0.850 nan 8.190 nan 0.000 0.484 74 T N 0.282 114.857 114.554 0.035 0.000 3.159 74 T HA 0.335 4.685 4.350 0.000 0.000 0.343 74 T C -0.321 174.400 174.700 0.034 0.000 1.364 74 T CA -0.544 61.575 62.100 0.033 0.000 1.102 74 T CB 1.729 70.617 68.868 0.034 0.000 1.263 74 T HN 0.695 nan 8.240 nan 0.000 0.477 75 D N 0.794 121.211 120.400 0.028 0.000 2.413 75 D HA 0.356 4.996 4.640 0.000 0.000 0.237 75 D C 0.595 176.913 176.300 0.030 0.000 1.171 75 D CA -0.436 53.581 54.000 0.028 0.000 0.839 75 D CB -0.330 40.483 40.800 0.022 0.000 0.950 75 D HN 0.823 nan 8.370 nan 0.000 0.499 76 A N 0.064 122.904 122.820 0.033 0.000 2.303 76 A HA 0.499 4.819 4.320 0.000 0.000 0.317 76 A C 1.140 178.750 177.584 0.043 0.000 1.149 76 A CA -0.728 51.329 52.037 0.034 0.000 0.822 76 A CB 0.683 19.702 19.000 0.031 0.000 1.131 76 A HN 0.104 nan 8.150 nan 0.000 0.493 77 I N 0.804 121.400 120.570 0.043 0.000 2.133 77 I HA -0.119 4.051 4.170 0.000 0.000 0.238 77 I C 1.953 178.098 176.117 0.047 0.000 1.074 77 I CA 1.952 63.279 61.300 0.046 0.000 1.342 77 I CB -0.248 37.776 38.000 0.040 0.000 1.053 77 I HN 0.840 nan 8.210 nan 0.000 0.404 78 T N -1.834 112.756 114.554 0.060 0.000 2.754 78 T HA 0.138 4.488 4.350 0.000 0.000 0.286 78 T C 0.284 175.051 174.700 0.112 0.000 0.997 78 T CA -0.594 61.561 62.100 0.092 0.000 0.982 78 T CB 0.698 69.667 68.868 0.169 0.000 1.027 78 T HN 0.015 nan 8.240 nan 0.000 0.529 79 T N 3.567 118.219 114.554 0.164 0.000 2.832 79 T HA 0.449 4.799 4.350 0.000 0.000 0.296 79 T C -2.343 172.459 174.700 0.170 0.000 0.968 79 T CA -0.755 61.435 62.100 0.151 0.000 1.107 79 T CB 0.668 69.616 68.868 0.133 0.000 0.916 79 T HN 0.544 nan 8.240 nan 0.000 0.517 80 P HA 0.273 nan 4.420 nan 0.000 0.280 80 P C -0.850 176.447 177.300 -0.005 0.000 1.244 80 P CA -0.537 62.569 63.100 0.009 0.000 0.784 80 P CB 0.476 32.181 31.700 0.009 0.000 0.913 81 V N 4.198 124.055 119.914 -0.096 0.000 2.405 81 V HA 0.072 4.192 4.120 0.000 0.000 0.264 81 V C 0.524 176.581 176.094 -0.062 0.000 1.048 81 V CA -0.366 61.880 62.300 -0.090 0.000 0.966 81 V CB 0.824 32.529 31.823 -0.197 0.000 1.015 81 V HN 0.262 nan 8.190 nan 0.000 0.477 82 V N 5.697 125.591 119.914 -0.033 0.000 2.368 82 V HA 0.255 4.375 4.120 0.000 0.000 0.266 82 V C 0.594 176.653 176.094 -0.058 0.000 1.045 82 V CA -0.408 61.875 62.300 -0.028 0.000 0.899 82 V CB 0.929 32.761 31.823 0.015 0.000 1.006 82 V HN 0.821 nan 8.190 nan 0.000 0.470 83 N N 3.522 122.178 118.700 -0.073 0.000 3.229 83 N HA 0.192 4.932 4.740 0.000 0.000 0.275 83 N C -0.146 175.291 175.510 -0.122 0.000 1.225 83 N CA 0.114 53.107 53.050 -0.094 0.000 1.119 83 N CB 1.243 39.680 38.487 -0.084 0.000 1.392 83 N HN 0.627 nan 8.380 nan 0.000 0.520 84 T N -1.003 113.446 114.554 -0.175 0.000 2.893 84 T HA 0.270 4.620 4.350 0.000 0.000 0.291 84 T C 1.105 175.597 174.700 -0.346 0.000 1.028 84 T CA -0.542 61.399 62.100 -0.266 0.000 0.995 84 T CB 0.961 69.600 68.868 -0.380 0.000 1.051 84 T HN 0.268 nan 8.240 nan 0.000 0.470 85 S N 1.979 117.486 115.700 -0.322 0.000 2.517 85 S HA 0.642 5.112 4.470 0.000 0.000 0.214 85 S C 0.584 174.929 174.600 -0.425 0.000 0.991 85 S CA 0.123 58.111 58.200 -0.353 0.000 0.906 85 S CB 0.145 63.218 63.200 -0.213 0.000 0.789 85 S HN 1.038 nan 8.310 nan 0.000 0.513 86 A N 0.032 122.577 122.820 -0.460 0.000 2.599 86 A HA 0.742 5.062 4.320 0.000 0.000 0.290 86 A C -2.120 175.048 177.584 -0.692 0.000 1.101 86 A CA -0.936 50.888 52.037 -0.356 0.000 0.674 86 A CB 0.596 19.616 19.000 0.035 0.000 1.277 86 A HN 0.307 nan 8.150 nan 0.000 0.419 87 Y N -0.309 120.000 120.300 0.014 0.000 2.462 87 Y HA 0.616 5.167 4.550 0.000 0.000 0.346 87 Y C -0.021 175.765 175.900 -0.190 0.000 0.976 87 Y CA -0.712 57.303 58.100 -0.141 0.000 1.044 87 Y CB 1.602 39.908 38.460 -0.256 0.000 1.230 87 Y HN 0.779 nan 8.280 nan 0.000 0.455 88 F N 0.046 119.913 119.950 -0.138 0.000 2.461 88 F HA 0.925 5.452 4.527 0.000 0.000 0.337 88 F C -1.535 174.009 175.800 -0.426 0.000 1.079 88 F CA -1.815 56.118 58.000 -0.112 0.000 1.032 88 F CB 0.845 39.846 39.000 0.003 0.000 1.327 88 F HN 0.173 nan 8.300 nan 0.000 0.491 89 F N -0.126 120.013 119.950 0.314 0.000 2.588 89 F HA 0.408 4.935 4.527 0.000 0.000 0.314 89 F C 0.798 176.794 175.800 0.326 0.000 1.069 89 F CA -1.023 57.082 58.000 0.175 0.000 0.931 89 F CB 1.567 40.627 39.000 0.100 0.000 1.260 89 F HN 0.419 nan 8.300 nan 0.000 0.465 90 N N 1.011 119.948 118.700 0.395 0.000 2.376 90 N HA -0.016 4.724 4.740 0.000 0.000 0.177 90 N C -0.533 175.102 175.510 0.207 0.000 1.024 90 N CA 0.689 53.913 53.050 0.289 0.000 0.893 90 N CB 0.181 38.794 38.487 0.210 0.000 0.980 90 N HN 0.650 nan 8.380 nan 0.000 0.439 91 K N -2.366 118.159 120.400 0.208 0.000 2.598 91 K HA 0.319 4.639 4.320 0.000 0.000 0.271 91 K C 0.131 176.790 176.600 0.099 0.000 0.947 91 K CA -0.568 55.797 56.287 0.131 0.000 0.854 91 K CB 0.616 33.173 32.500 0.095 0.000 1.401 91 K HN -0.353 nan 8.250 nan 0.000 0.415 92 T N 0.197 114.780 114.554 0.049 0.000 2.680 92 T HA -0.328 4.022 4.350 0.000 0.000 0.268 92 T C 1.858 176.558 174.700 0.001 0.000 1.033 92 T CA 2.453 64.551 62.100 -0.004 0.000 1.152 92 T CB -0.439 68.425 68.868 -0.006 0.000 0.859 92 T HN 0.757 nan 8.240 nan 0.000 0.452 93 S N 1.457 117.175 115.700 0.030 0.000 2.380 93 S HA -0.302 4.168 4.470 0.000 0.000 0.229 93 S C 1.956 176.588 174.600 0.052 0.000 1.050 93 S CA 2.072 60.293 58.200 0.035 0.000 1.100 93 S CB -0.489 62.737 63.200 0.044 0.000 0.984 93 S HN 0.684 nan 8.310 nan 0.000 0.434 94 E N 0.581 120.837 120.200 0.093 0.000 2.031 94 E HA -0.143 4.207 4.350 0.000 0.000 0.193 94 E C 2.185 178.886 176.600 0.168 0.000 0.994 94 E CA 1.329 57.821 56.400 0.154 0.000 0.800 94 E CB -0.450 29.385 29.700 0.224 0.000 0.752 94 E HN 0.498 nan 8.360 nan 0.000 0.447 95 L N 1.571 122.810 121.223 0.025 0.000 2.034 95 L HA -0.251 4.089 4.340 0.000 0.000 0.217 95 L C 2.078 178.924 176.870 -0.040 0.000 1.077 95 L CA 1.699 56.343 54.840 -0.328 0.000 0.769 95 L CB -0.551 41.115 42.059 -0.655 0.000 0.890 95 L HN 0.142 nan 8.230 nan 0.000 0.435 96 I N -0.378 120.172 120.570 -0.034 0.000 2.127 96 I HA -0.347 3.823 4.170 0.000 0.000 0.241 96 I C 2.258 178.380 176.117 0.010 0.000 1.075 96 I CA 1.693 62.980 61.300 -0.022 0.000 1.334 96 I CB -0.606 37.384 38.000 -0.017 0.000 1.040 96 I HN 0.334 nan 8.210 nan 0.000 0.405 97 D N 0.509 120.942 120.400 0.055 0.000 2.160 97 D HA -0.278 4.362 4.640 0.000 0.000 0.189 97 D C 1.912 178.268 176.300 0.093 0.000 1.003 97 D CA 1.708 55.750 54.000 0.070 0.000 0.846 97 D CB -0.579 40.280 40.800 0.099 0.000 0.949 97 D HN 0.320 nan 8.370 nan 0.000 0.446 98 F N 2.109 122.090 119.950 0.052 0.000 2.043 98 F HA -0.237 4.290 4.527 0.000 0.000 0.297 98 F C 1.970 177.792 175.800 0.037 0.000 1.121 98 F CA 1.568 59.614 58.000 0.076 0.000 1.199 98 F CB -0.263 38.868 39.000 0.218 0.000 0.968 98 F HN -0.223 nan 8.300 nan 0.000 0.478 99 K N 0.661 120.781 120.400 -0.467 0.000 2.218 99 K HA -0.164 4.156 4.320 0.000 0.000 0.205 99 K C 1.453 177.847 176.600 -0.342 0.000 1.046 99 K CA 1.578 57.527 56.287 -0.562 0.000 0.933 99 K CB -0.553 31.801 32.500 -0.242 0.000 0.728 99 K HN 0.569 nan 8.250 nan 0.000 0.454 100 E N 0.725 120.808 120.200 -0.196 0.000 2.394 100 E HA 0.016 4.366 4.350 0.000 0.000 0.191 100 E C -0.467 176.071 176.600 -0.104 0.000 1.044 100 E CA -0.184 56.142 56.400 -0.122 0.000 0.939 100 E CB 0.204 29.865 29.700 -0.066 0.000 1.089 100 E HN 0.002 nan 8.360 nan 0.000 0.456 101 K N 0.326 120.637 120.400 -0.148 0.000 3.077 101 K HA -0.227 4.093 4.320 0.000 0.000 0.264 101 K C 0.720 177.306 176.600 -0.023 0.000 1.008 101 K CA 0.416 56.652 56.287 -0.086 0.000 0.740 101 K CB -1.056 31.397 32.500 -0.078 0.000 1.273 101 K HN 0.120 nan 8.250 nan 0.000 0.477 102 R N -0.786 119.718 120.500 0.006 0.000 2.344 102 R HA 0.191 4.531 4.340 0.000 0.000 0.209 102 R C 0.713 177.044 176.300 0.052 0.000 0.886 102 R CA -0.057 56.057 56.100 0.024 0.000 1.040 102 R CB 0.593 30.906 30.300 0.021 0.000 1.114 102 R HN 0.163 nan 8.270 nan 0.000 0.547 103 R N -0.240 120.321 120.500 0.101 0.000 2.888 103 R HA 0.606 4.946 4.340 0.000 0.000 0.264 103 R C -1.814 174.584 176.300 0.163 0.000 1.045 103 R CA -0.552 55.621 56.100 0.122 0.000 0.962 103 R CB 2.057 32.459 30.300 0.170 0.000 1.210 103 R HN 0.014 nan 8.270 nan 0.000 0.479 104 A N 1.044 123.897 122.820 0.055 0.000 2.331 104 A HA 0.644 4.964 4.320 0.000 0.000 0.320 104 A C -1.136 176.304 177.584 -0.239 0.000 1.138 104 A CA -0.401 51.616 52.037 -0.033 0.000 0.790 104 A CB 1.610 20.536 19.000 -0.123 0.000 1.206 104 A HN 0.525 nan 8.150 nan 0.000 0.470 105 S N 0.843 116.323 115.700 -0.368 0.000 2.556 105 S HA 0.510 4.980 4.470 0.000 0.000 0.280 105 S C -0.480 173.709 174.600 -0.685 0.000 1.141 105 S CA -0.480 57.276 58.200 -0.741 0.000 0.883 105 S CB 0.331 62.971 63.200 -0.933 0.000 1.103 105 S HN 0.513 nan 8.310 nan 0.000 0.453 106 F N 2.333 121.951 119.950 -0.553 0.000 2.456 106 F HA 0.222 4.749 4.527 0.000 0.000 0.298 106 F C 2.016 177.759 175.800 -0.094 0.000 1.104 106 F CA 1.128 58.892 58.000 -0.393 0.000 1.435 106 F CB -0.269 38.220 39.000 -0.851 0.000 1.078 106 F HN 0.968 nan 8.300 nan 0.000 0.546 107 E N -0.905 119.280 120.200 -0.025 0.000 4.072 107 E HA -0.403 3.947 4.350 0.000 0.000 0.199 107 E C -0.212 176.715 176.600 0.545 0.000 1.247 107 E CA 1.745 58.295 56.400 0.250 0.000 2.229 107 E CB -1.297 28.642 29.700 0.398 0.000 1.859 107 E HN 0.273 nan 8.360 nan 0.000 0.321 108 Y N 0.287 120.753 120.300 0.277 0.000 2.496 108 Y HA 0.555 5.105 4.550 0.000 0.000 0.331 108 Y C 1.082 177.017 175.900 0.057 0.000 1.140 108 Y CA -0.009 58.094 58.100 0.004 0.000 1.166 108 Y CB 1.738 39.918 38.460 -0.467 0.000 1.249 108 Y HN 0.265 nan 8.280 nan 0.000 0.479 109 G N 2.551 111.043 108.800 -0.513 0.000 2.422 109 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 109 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 109 G C 1.488 176.160 174.900 -0.379 0.000 1.140 109 G CA 0.289 45.183 45.100 -0.343 0.000 0.775 109 G HN 0.636 nan 8.290 nan 0.000 0.545 110 R N -0.819 119.293 120.500 -0.647 0.000 2.293 110 R HA -0.042 4.298 4.340 0.000 0.000 0.219 110 R C 1.166 177.352 176.300 -0.190 0.000 1.091 110 R CA 0.713 56.586 56.100 -0.378 0.000 1.004 110 R CB -0.072 30.044 30.300 -0.306 0.000 0.865 110 R HN 0.496 nan 8.270 nan 0.000 0.469 111 Y N -1.841 118.371 120.300 -0.146 0.000 2.458 111 Y HA 0.408 4.958 4.550 0.000 0.000 0.254 111 Y C 1.021 176.927 175.900 0.010 0.000 1.120 111 Y CA 0.038 57.918 58.100 -0.367 0.000 1.282 111 Y CB 0.879 39.149 38.460 -0.316 0.000 1.109 111 Y HN 0.042 nan 8.280 nan 0.000 0.526 112 G N -0.121 108.731 108.800 0.087 0.000 2.325 112 G HA2 0.296 4.256 3.960 0.000 0.000 0.297 112 G HA3 0.296 4.256 3.960 0.000 0.000 0.297 112 G C -2.107 172.310 174.900 -0.805 0.000 1.448 112 G CA -0.937 44.061 45.100 -0.170 0.000 0.838 112 G HN -0.011 nan 8.290 nan 0.000 0.579 113 N N 0.413 118.389 118.700 -1.206 0.000 2.452 113 N HA 0.393 5.133 4.740 0.000 0.000 0.277 113 N C -2.131 172.910 175.510 -0.780 0.000 1.078 113 N CA -1.411 51.075 53.050 -0.940 0.000 0.947 113 N CB 3.216 41.505 38.487 -0.330 0.000 1.655 113 N HN 0.144 nan 8.380 nan 0.000 0.490 114 P HA -0.104 nan 4.420 nan 0.000 0.216 114 P C 1.140 178.432 177.300 -0.014 0.000 1.150 114 P CA 1.475 64.561 63.100 -0.023 0.000 0.837 114 P CB 0.235 32.008 31.700 0.122 0.000 0.786 115 T N -1.683 112.847 114.554 -0.040 0.000 3.085 115 T HA 0.013 4.363 4.350 0.000 0.000 0.263 115 T C 1.453 176.145 174.700 -0.013 0.000 1.127 115 T CA 1.373 63.475 62.100 0.003 0.000 1.103 115 T CB -0.458 68.420 68.868 0.017 0.000 0.921 115 T HN 0.129 nan 8.240 nan 0.000 0.510 116 T N 0.827 115.342 114.554 -0.066 0.000 3.004 116 T HA 0.021 4.371 4.350 0.000 0.000 0.243 116 T C 2.131 176.814 174.700 -0.027 0.000 1.020 116 T CA 1.052 63.120 62.100 -0.053 0.000 1.145 116 T CB -0.360 68.459 68.868 -0.081 0.000 0.876 116 T HN 0.363 nan 8.240 nan 0.000 0.449 117 V N 1.381 121.284 119.914 -0.019 0.000 2.313 117 V HA -0.202 3.918 4.120 0.000 0.000 0.253 117 V C 2.291 178.407 176.094 0.036 0.000 1.070 117 V CA 1.665 63.995 62.300 0.050 0.000 1.057 117 V CB -1.746 30.165 31.823 0.147 0.000 0.653 117 V HN 0.296 nan 8.190 nan 0.000 0.450 118 V N 0.481 120.410 119.914 0.026 0.000 2.219 118 V HA -0.295 3.825 4.120 0.000 0.000 0.248 118 V C 2.603 178.681 176.094 -0.027 0.000 1.053 118 V CA 2.680 64.985 62.300 0.008 0.000 1.009 118 V CB -0.964 30.862 31.823 0.006 0.000 0.636 118 V HN 0.632 nan 8.190 nan 0.000 0.445 119 L N 0.005 121.204 121.223 -0.039 0.000 2.081 119 L HA -0.226 4.114 4.340 0.000 0.000 0.212 119 L C 2.292 179.132 176.870 -0.050 0.000 1.080 119 L CA 2.081 56.885 54.840 -0.060 0.000 0.754 119 L CB -0.821 41.202 42.059 -0.060 0.000 0.893 119 L HN 0.426 nan 8.230 nan 0.000 0.433 120 E N -0.519 119.667 120.200 -0.024 0.000 2.017 120 E HA -0.238 4.112 4.350 0.000 0.000 0.193 120 E C 2.043 178.634 176.600 -0.015 0.000 0.997 120 E CA 1.700 58.094 56.400 -0.010 0.000 0.804 120 E CB -0.117 29.595 29.700 0.020 0.000 0.757 120 E HN 0.652 nan 8.360 nan 0.000 0.448 121 E N 0.619 120.815 120.200 -0.006 0.000 2.077 121 E HA -0.222 4.128 4.350 0.000 0.000 0.193 121 E C 2.084 178.641 176.600 -0.072 0.000 0.989 121 E CA 0.816 57.210 56.400 -0.010 0.000 0.800 121 E CB -0.082 29.631 29.700 0.022 0.000 0.746 121 E HN 0.100 nan 8.360 nan 0.000 0.452 122 K N 1.204 121.541 120.400 -0.105 0.000 2.001 122 K HA -0.197 4.123 4.320 0.000 0.000 0.214 122 K C 2.154 178.672 176.600 -0.137 0.000 1.050 122 K CA 1.519 57.708 56.287 -0.163 0.000 0.934 122 K CB -0.184 32.227 32.500 -0.147 0.000 0.718 122 K HN 0.039 nan 8.250 nan 0.000 0.443 123 I N 0.765 121.275 120.570 -0.101 0.000 2.208 123 I HA -0.314 3.856 4.170 0.000 0.000 0.245 123 I C 2.307 178.384 176.117 -0.066 0.000 1.097 123 I CA 1.211 62.455 61.300 -0.092 0.000 1.363 123 I CB -0.273 37.680 38.000 -0.078 0.000 1.051 123 I HN 0.239 nan 8.210 nan 0.000 0.413 124 S N 0.848 116.522 115.700 -0.044 0.000 2.359 124 S HA -0.277 4.193 4.470 0.000 0.000 0.223 124 S C 2.289 176.874 174.600 -0.025 0.000 1.039 124 S CA 1.602 59.791 58.200 -0.018 0.000 1.042 124 S CB -0.554 62.646 63.200 0.001 0.000 0.915 124 S HN 0.580 nan 8.310 nan 0.000 0.439 125 A N 1.639 124.429 122.820 -0.050 0.000 1.873 125 A HA -0.131 4.189 4.320 0.000 0.000 0.218 125 A C 2.160 179.709 177.584 -0.058 0.000 1.193 125 A CA 1.534 53.539 52.037 -0.053 0.000 0.629 125 A CB -0.994 17.916 19.000 -0.150 0.000 0.826 125 A HN 0.437 nan 8.150 nan 0.000 0.447 126 L N -0.522 120.649 121.223 -0.087 0.000 1.956 126 L HA -0.216 4.124 4.340 0.000 0.000 0.216 126 L C 2.515 179.356 176.870 -0.048 0.000 1.073 126 L CA 1.967 56.758 54.840 -0.081 0.000 0.762 126 L CB -0.666 41.330 42.059 -0.105 0.000 0.889 126 L HN 0.477 nan 8.230 nan 0.000 0.433 127 E N -0.095 120.086 120.200 -0.033 0.000 2.478 127 E HA -0.053 4.297 4.350 0.000 0.000 0.198 127 E C 1.130 177.735 176.600 0.008 0.000 1.046 127 E CA 0.750 57.151 56.400 0.002 0.000 0.870 127 E CB -0.136 29.585 29.700 0.034 0.000 0.818 127 E HN 0.633 nan 8.360 nan 0.000 0.527 128 G N 1.587 110.386 108.800 -0.002 0.000 2.295 128 G HA2 -0.245 3.716 3.960 0.000 0.000 0.287 128 G HA3 -0.245 3.716 3.960 0.000 0.000 0.287 128 G C 0.279 175.189 174.900 0.017 0.000 1.055 128 G CA 0.393 45.497 45.100 0.007 0.000 0.922 128 G HN 0.491 nan 8.290 nan 0.000 0.503 129 A N -1.114 121.717 122.820 0.018 0.000 2.248 129 A HA 0.866 5.186 4.320 0.000 0.000 0.316 129 A C 1.037 178.636 177.584 0.025 0.000 1.101 129 A CA 0.550 52.602 52.037 0.025 0.000 0.875 129 A CB 0.836 19.853 19.000 0.029 0.000 1.207 129 A HN 0.370 nan 8.150 nan 0.000 0.504 130 E N -0.865 119.350 120.200 0.026 0.000 2.170 130 E HA 0.099 4.449 4.350 0.000 0.000 0.191 130 E C 0.236 176.852 176.600 0.028 0.000 0.981 130 E CA 0.974 57.389 56.400 0.026 0.000 0.830 130 E CB 0.201 29.915 29.700 0.023 0.000 0.775 130 E HN 0.619 nan 8.360 nan 0.000 0.470 131 S N -1.169 114.547 115.700 0.026 0.000 2.565 131 S HA 0.345 4.815 4.470 0.000 0.000 0.274 131 S C -1.190 173.423 174.600 0.023 0.000 1.144 131 S CA -0.864 57.353 58.200 0.027 0.000 0.849 131 S CB 1.821 65.039 63.200 0.029 0.000 1.103 131 S HN -0.032 nan 8.310 nan 0.000 0.455 132 T N 2.972 117.538 114.554 0.020 0.000 2.907 132 T HA 0.728 5.078 4.350 0.000 0.000 0.292 132 T C -1.362 173.341 174.700 0.005 0.000 1.043 132 T CA -0.509 61.598 62.100 0.012 0.000 1.003 132 T CB 1.465 70.336 68.868 0.004 0.000 1.084 132 T HN 0.698 nan 8.240 nan 0.000 0.483 133 L N 2.062 123.276 121.223 -0.016 0.000 2.354 133 L HA 0.787 5.127 4.340 0.000 0.000 0.269 133 L C -1.870 174.955 176.870 -0.074 0.000 1.005 133 L CA -0.759 54.052 54.840 -0.047 0.000 0.819 133 L CB 1.549 43.555 42.059 -0.088 0.000 1.311 133 L HN 0.590 nan 8.230 nan 0.000 0.423 134 L N 4.675 125.842 121.223 -0.092 0.000 2.372 134 L HA 0.518 4.858 4.340 0.000 0.000 0.274 134 L C -0.398 176.396 176.870 -0.128 0.000 0.988 134 L CA -0.149 54.639 54.840 -0.086 0.000 0.833 134 L CB 1.734 43.768 42.059 -0.041 0.000 1.236 134 L HN 0.681 nan 8.230 nan 0.000 0.410 135 M N 1.114 120.633 119.600 -0.135 0.000 2.336 135 M HA 0.476 4.956 4.480 0.000 0.000 0.256 135 M C 1.265 177.552 176.300 -0.021 0.000 1.176 135 M CA 0.191 55.430 55.300 -0.102 0.000 0.948 135 M CB 0.908 33.443 32.600 -0.109 0.000 1.393 135 M HN 0.566 nan 8.290 nan 0.000 0.528 136 A N -0.439 122.391 122.820 0.017 0.000 2.067 136 A HA 0.246 4.566 4.320 0.000 0.000 0.217 136 A C 0.554 178.125 177.584 -0.021 0.000 1.156 136 A CA 1.254 53.296 52.037 0.007 0.000 0.683 136 A CB -0.361 18.654 19.000 0.025 0.000 0.808 136 A HN 0.764 nan 8.150 nan 0.000 0.455 137 S N -4.252 111.430 115.700 -0.029 0.000 2.567 137 S HA 0.488 4.959 4.470 0.000 0.000 0.270 137 S C 0.948 175.516 174.600 -0.053 0.000 1.152 137 S CA 0.225 58.397 58.200 -0.047 0.000 0.835 137 S CB 0.724 63.899 63.200 -0.041 0.000 1.115 137 S HN 0.848 nan 8.310 nan 0.000 0.459 138 G N 1.798 110.558 108.800 -0.067 0.000 2.553 138 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 138 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 138 G C 1.324 176.195 174.900 -0.048 0.000 1.195 138 G CA 1.548 46.612 45.100 -0.059 0.000 0.779 138 G HN 0.614 nan 8.290 nan 0.000 0.577 139 M N 0.228 119.808 119.600 -0.035 0.000 2.089 139 M HA -0.136 4.344 4.480 0.000 0.000 0.257 139 M C 2.724 178.962 176.300 -0.103 0.000 1.071 139 M CA 0.972 56.250 55.300 -0.037 0.000 1.096 139 M CB -1.695 30.909 32.600 0.007 0.000 1.330 139 M HN 0.408 nan 8.290 nan 0.000 0.403 140 C N 0.023 119.281 119.300 -0.069 0.000 2.393 140 C HA -0.217 4.243 4.460 0.000 0.000 0.276 140 C C 2.872 177.802 174.990 -0.099 0.000 1.215 140 C CA 1.474 60.454 59.018 -0.064 0.000 1.743 140 C CB -1.351 26.377 27.740 -0.020 0.000 2.044 140 C HN 0.644 nan 8.230 nan 0.000 0.464 141 A N 0.798 123.562 122.820 -0.094 0.000 1.842 141 A HA -0.215 4.105 4.320 0.000 0.000 0.217 141 A C 2.317 179.815 177.584 -0.142 0.000 1.206 141 A CA 3.411 55.387 52.037 -0.102 0.000 0.630 141 A CB -1.430 17.530 19.000 -0.067 0.000 0.839 141 A HN 0.788 nan 8.150 nan 0.000 0.447 142 S N -0.371 115.233 115.700 -0.160 0.000 2.369 142 S HA -0.245 4.225 4.470 0.000 0.000 0.225 142 S C 1.942 176.283 174.600 -0.432 0.000 1.043 142 S CA 2.064 60.094 58.200 -0.283 0.000 1.074 142 S CB -1.469 61.573 63.200 -0.264 0.000 0.962 142 S HN 0.648 nan 8.310 nan 0.000 0.433 143 T N 2.751 116.990 114.554 -0.525 0.000 2.536 143 T HA -0.166 4.184 4.350 0.000 0.000 0.263 143 T C 1.982 176.478 174.700 -0.339 0.000 1.115 143 T CA 1.949 63.601 62.100 -0.747 0.000 1.180 143 T CB -0.932 67.629 68.868 -0.512 0.000 0.864 143 T HN 0.252 nan 8.240 nan 0.000 0.419 144 V N 2.215 122.028 119.914 -0.169 0.000 2.231 144 V HA -0.287 3.833 4.120 0.000 0.000 0.250 144 V C 2.516 178.569 176.094 -0.068 0.000 1.058 144 V CA 2.368 64.635 62.300 -0.056 0.000 1.022 144 V CB -0.788 31.028 31.823 -0.012 0.000 0.640 144 V HN 0.510 nan 8.190 nan 0.000 0.445 145 M N -0.536 118.998 119.600 -0.110 0.000 2.089 145 M HA -0.256 4.224 4.480 0.000 0.000 0.257 145 M C 2.174 178.415 176.300 -0.098 0.000 1.071 145 M CA 2.265 57.506 55.300 -0.098 0.000 1.096 145 M CB -0.437 32.092 32.600 -0.119 0.000 1.330 145 M HN 0.326 nan 8.290 nan 0.000 0.403 146 L N 0.101 121.231 121.223 -0.155 0.000 1.976 146 L HA -0.244 4.096 4.340 0.000 0.000 0.209 146 L C 2.484 179.363 176.870 0.015 0.000 1.071 146 L CA 1.185 55.972 54.840 -0.089 0.000 0.746 146 L CB -0.844 41.169 42.059 -0.077 0.000 0.890 146 L HN 0.341 nan 8.230 nan 0.000 0.432 147 L N -0.363 120.900 121.223 0.067 0.000 2.263 147 L HA -0.235 4.105 4.340 0.000 0.000 0.216 147 L C 2.594 179.492 176.870 0.047 0.000 1.111 147 L CA 1.003 55.899 54.840 0.094 0.000 0.773 147 L CB -0.577 41.560 42.059 0.131 0.000 0.906 147 L HN 0.307 nan 8.230 nan 0.000 0.439 148 A N -0.623 122.209 122.820 0.021 0.000 1.924 148 A HA 0.087 4.407 4.320 0.000 0.000 0.211 148 A C 2.082 179.673 177.584 0.010 0.000 1.198 148 A CA 0.530 52.576 52.037 0.014 0.000 0.657 148 A CB -0.136 18.867 19.000 0.005 0.000 0.852 148 A HN 0.320 nan 8.150 nan 0.000 0.454 149 L N -0.121 121.105 121.223 0.005 0.000 2.221 149 L HA 0.091 4.431 4.340 0.000 0.000 0.202 149 L C 0.208 177.089 176.870 0.018 0.000 1.074 149 L CA 0.086 54.932 54.840 0.010 0.000 0.795 149 L CB -0.347 41.717 42.059 0.008 0.000 0.960 149 L HN 0.037 nan 8.230 nan 0.000 0.458 150 V N 1.768 121.693 119.914 0.019 0.000 2.421 150 V HA 0.141 4.261 4.120 0.000 0.000 0.271 150 V C -1.936 174.176 176.094 0.030 0.000 1.031 150 V CA -1.335 60.981 62.300 0.027 0.000 1.032 150 V CB -0.432 31.406 31.823 0.025 0.000 1.009 150 V HN 0.045 nan 8.190 nan 0.000 0.477 151 P HA 0.288 nan 4.420 nan 0.000 0.274 151 P C -0.137 177.180 177.300 0.029 0.000 1.260 151 P CA -0.328 62.789 63.100 0.029 0.000 0.793 151 P CB 0.510 32.227 31.700 0.029 0.000 1.048 152 A N 0.547 123.381 122.820 0.024 0.000 2.477 152 A HA 0.449 4.769 4.320 0.000 0.000 0.246 152 A C 1.486 179.086 177.584 0.026 0.000 1.078 152 A CA 0.562 52.612 52.037 0.021 0.000 0.770 152 A CB -1.410 17.599 19.000 0.015 0.000 1.011 152 A HN 0.860 nan 8.150 nan 0.000 0.494 153 G N 1.572 110.389 108.800 0.028 0.000 2.220 153 G HA2 -0.083 3.877 3.960 0.000 0.000 0.269 153 G HA3 -0.083 3.877 3.960 0.000 0.000 0.269 153 G C 1.047 175.982 174.900 0.059 0.000 0.977 153 G CA 0.822 45.943 45.100 0.036 0.000 0.634 153 G HN 1.979 nan 8.290 nan 0.000 0.539 154 G N -0.763 108.075 108.800 0.063 0.000 2.699 154 G HA2 0.452 4.412 3.960 0.000 0.000 0.246 154 G HA3 0.452 4.412 3.960 0.000 0.000 0.246 154 G C -0.231 174.758 174.900 0.148 0.000 1.219 154 G CA 0.497 45.652 45.100 0.091 0.000 0.866 154 G HN 0.782 nan 8.290 nan 0.000 0.572 155 H N -0.997 118.099 119.070 0.043 0.000 2.569 155 H HA 0.704 5.260 4.556 0.000 0.000 0.357 155 H C -0.553 174.819 175.328 0.073 0.000 1.153 155 H CA -0.914 55.166 56.048 0.054 0.000 1.193 155 H CB 1.540 31.335 29.762 0.056 0.000 1.602 155 H HN 0.436 nan 8.280 nan 0.000 0.523 156 I N 3.629 123.935 120.570 -0.440 0.000 2.969 156 I HA 0.567 4.737 4.170 0.000 0.000 0.307 156 I C -1.569 174.370 176.117 -0.296 0.000 1.149 156 I CA -0.988 60.178 61.300 -0.222 0.000 1.008 156 I CB 2.027 39.972 38.000 -0.092 0.000 1.232 156 I HN 0.399 nan 8.210 nan 0.000 0.435 157 V N 4.167 124.074 119.914 -0.011 0.000 2.577 157 V HA 0.563 4.683 4.120 0.000 0.000 0.303 157 V C -0.037 176.132 176.094 0.125 0.000 1.042 157 V CA -0.261 62.115 62.300 0.127 0.000 0.872 157 V CB 1.700 33.731 31.823 0.346 0.000 0.998 157 V HN 0.921 nan 8.190 nan 0.000 0.423 158 T N 0.368 114.974 114.554 0.087 0.000 2.742 158 T HA 0.754 5.104 4.350 0.000 0.000 0.282 158 T C 0.063 174.807 174.700 0.074 0.000 1.025 158 T CA -0.146 61.942 62.100 -0.020 0.000 1.020 158 T CB 2.061 70.967 68.868 0.063 0.000 1.317 158 T HN 0.763 nan 8.240 nan 0.000 0.538 159 T N -1.960 112.602 114.554 0.013 0.000 2.897 159 T HA 0.458 4.808 4.350 0.000 0.000 0.278 159 T C 1.564 176.295 174.700 0.052 0.000 0.981 159 T CA 0.120 62.263 62.100 0.071 0.000 0.973 159 T CB 0.812 69.707 68.868 0.045 0.000 1.092 159 T HN 0.978 nan 8.240 nan 0.000 0.543 160 T N -2.602 111.993 114.554 0.068 0.000 3.014 160 T HA 0.059 4.409 4.350 0.000 0.000 0.263 160 T C 0.757 175.435 174.700 -0.038 0.000 1.078 160 T CA 0.727 62.853 62.100 0.043 0.000 1.135 160 T CB -0.600 68.355 68.868 0.144 0.000 0.895 160 T HN 0.582 nan 8.240 nan 0.000 0.480 161 D N 0.963 121.380 120.400 0.029 0.000 2.881 161 D HA 0.315 4.956 4.640 0.000 0.000 0.240 161 D C -0.257 176.063 176.300 0.034 0.000 1.249 161 D CA -0.255 53.773 54.000 0.047 0.000 0.839 161 D CB -0.677 40.193 40.800 0.117 0.000 1.042 161 D HN 0.402 nan 8.370 nan 0.000 0.475 162 C N 0.820 120.121 119.300 0.001 0.000 2.649 162 C HA 0.099 4.559 4.460 0.000 0.000 0.377 162 C C 0.264 175.323 174.990 0.115 0.000 1.321 162 C CA -0.577 58.475 59.018 0.058 0.000 2.368 162 C CB -0.104 27.661 27.740 0.043 0.000 2.597 162 C HN 0.435 nan 8.230 nan 0.000 0.678 163 Y N 2.507 122.851 120.300 0.073 0.000 2.335 163 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 163 Y C 1.248 177.178 175.900 0.049 0.000 1.094 163 Y CA -0.464 57.688 58.100 0.085 0.000 1.253 163 Y CB 0.216 38.743 38.460 0.111 0.000 1.203 163 Y HN 0.754 nan 8.280 nan 0.000 0.508 164 R N 3.771 123.984 120.500 -0.478 0.000 2.293 164 R HA -0.341 3.999 4.340 0.000 0.000 0.228 164 R C 1.856 177.761 176.300 -0.658 0.000 1.105 164 R CA 2.925 58.675 56.100 -0.583 0.000 0.860 164 R CB -0.587 29.340 30.300 -0.621 0.000 0.923 164 R HN 0.861 nan 8.270 nan 0.000 0.414 165 K N -1.060 118.735 120.400 -1.008 0.000 2.044 165 K HA -0.111 4.209 4.320 0.000 0.000 0.210 165 K C 2.150 178.598 176.600 -0.254 0.000 1.049 165 K CA 2.394 58.380 56.287 -0.503 0.000 0.927 165 K CB -0.746 31.554 32.500 -0.334 0.000 0.713 165 K HN 0.427 nan 8.250 nan 0.000 0.443 166 T N 0.303 114.706 114.554 -0.250 0.000 2.721 166 T HA -0.219 4.132 4.350 0.000 0.000 0.268 166 T C 1.806 176.530 174.700 0.041 0.000 1.038 166 T CA 1.768 63.877 62.100 0.015 0.000 1.145 166 T CB -0.241 68.743 68.868 0.192 0.000 0.858 166 T HN 0.145 nan 8.240 nan 0.000 0.459 167 R N 0.948 121.425 120.500 -0.038 0.000 2.075 167 R HA 0.034 4.374 4.340 0.000 0.000 0.230 167 R C 2.268 178.577 176.300 0.015 0.000 1.140 167 R CA 1.473 57.567 56.100 -0.010 0.000 0.928 167 R CB -1.037 29.220 30.300 -0.071 0.000 0.834 167 R HN 0.421 nan 8.270 nan 0.000 0.429 168 I N 0.072 120.629 120.570 -0.022 0.000 2.113 168 I HA -0.365 3.805 4.170 0.000 0.000 0.242 168 I C 2.165 178.302 176.117 0.034 0.000 1.057 168 I CA 1.993 63.290 61.300 -0.006 0.000 1.314 168 I CB -0.500 37.482 38.000 -0.031 0.000 1.022 168 I HN 0.189 nan 8.210 nan 0.000 0.408 169 F N 1.623 121.533 119.950 -0.067 0.000 2.043 169 F HA -0.296 4.231 4.527 0.000 0.000 0.297 169 F C 2.384 178.154 175.800 -0.050 0.000 1.118 169 F CA 2.043 60.010 58.000 -0.055 0.000 1.202 169 F CB -0.328 38.635 39.000 -0.061 0.000 0.965 169 F HN -0.086 nan 8.300 nan 0.000 0.482 170 I N 0.040 120.725 120.570 0.192 0.000 2.335 170 I HA -0.268 3.902 4.170 0.000 0.000 0.251 170 I C 2.071 178.164 176.117 -0.039 0.000 1.129 170 I CA 1.662 63.003 61.300 0.069 0.000 1.402 170 I CB -0.614 37.451 38.000 0.109 0.000 1.069 170 I HN 0.328 nan 8.210 nan 0.000 0.424 171 E N -0.171 120.012 120.200 -0.027 0.000 2.385 171 E HA -0.087 4.263 4.350 0.000 0.000 0.194 171 E C 1.969 178.533 176.600 -0.060 0.000 1.013 171 E CA 1.450 57.835 56.400 -0.026 0.000 0.866 171 E CB 0.261 29.964 29.700 0.005 0.000 0.832 171 E HN 0.605 nan 8.360 nan 0.000 0.500 172 T N -2.119 112.369 114.554 -0.110 0.000 3.019 172 T HA 0.100 4.450 4.350 0.000 0.000 0.247 172 T C 1.763 176.351 174.700 -0.187 0.000 0.992 172 T CA -0.220 61.810 62.100 -0.117 0.000 1.036 172 T CB 0.126 68.943 68.868 -0.085 0.000 1.063 172 T HN -0.121 nan 8.240 nan 0.000 0.476 173 I N 1.937 122.299 120.570 -0.346 0.000 2.368 173 I HA 0.242 4.412 4.170 0.000 0.000 0.238 173 I C 2.588 178.470 176.117 -0.390 0.000 1.076 173 I CA 0.471 61.507 61.300 -0.441 0.000 1.397 173 I CB -1.567 35.945 38.000 -0.813 0.000 1.141 173 I HN 0.203 nan 8.210 nan 0.000 0.430 174 L N 1.621 122.540 121.223 -0.507 0.000 2.054 174 L HA -0.217 4.123 4.340 0.000 0.000 0.220 174 L C -0.204 176.584 176.870 -0.136 0.000 1.081 174 L CA 2.007 56.689 54.840 -0.264 0.000 0.780 174 L CB -2.354 39.602 42.059 -0.172 0.000 0.893 174 L HN 0.217 nan 8.230 nan 0.000 0.438 175 P HA -0.197 nan 4.420 nan 0.000 0.219 175 P C 1.237 178.504 177.300 -0.055 0.000 1.146 175 P CA 1.468 64.532 63.100 -0.059 0.000 0.808 175 P CB -0.089 31.582 31.700 -0.050 0.000 0.779 176 K N -0.550 119.801 120.400 -0.082 0.000 2.209 176 K HA -0.008 4.312 4.320 0.000 0.000 0.204 176 K C 1.867 178.441 176.600 -0.043 0.000 1.048 176 K CA 1.144 57.394 56.287 -0.062 0.000 0.940 176 K CB -0.254 32.200 32.500 -0.077 0.000 0.729 176 K HN 0.235 nan 8.250 nan 0.000 0.451 177 M N -0.408 119.163 119.600 -0.048 0.000 2.505 177 M HA 0.146 4.626 4.480 0.000 0.000 0.230 177 M C 0.746 177.040 176.300 -0.009 0.000 1.153 177 M CA 0.451 55.737 55.300 -0.024 0.000 0.997 177 M CB 0.587 33.174 32.600 -0.022 0.000 1.606 177 M HN 0.308 nan 8.290 nan 0.000 0.481 178 G N 2.250 111.045 108.800 -0.010 0.000 2.153 178 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 178 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 178 G C 0.070 174.984 174.900 0.024 0.000 0.994 178 G CA -0.111 44.993 45.100 0.007 0.000 0.698 178 G HN 0.539 nan 8.290 nan 0.000 0.521 179 I N 1.890 122.470 120.570 0.016 0.000 2.322 179 I HA 0.317 4.487 4.170 0.000 0.000 0.292 179 I C 1.046 177.197 176.117 0.056 0.000 1.060 179 I CA 0.098 61.421 61.300 0.038 0.000 1.309 179 I CB 1.197 39.206 38.000 0.015 0.000 1.415 179 I HN 0.197 nan 8.210 nan 0.000 0.492 180 T N 5.261 119.896 114.554 0.136 0.000 2.934 180 T HA 0.786 5.136 4.350 0.000 0.000 0.283 180 T C -0.389 174.420 174.700 0.182 0.000 1.005 180 T CA -0.431 61.787 62.100 0.196 0.000 1.041 180 T CB 1.404 70.422 68.868 0.250 0.000 1.042 180 T HN 0.687 nan 8.240 nan 0.000 0.505 181 A N 2.185 125.070 122.820 0.108 0.000 2.515 181 A HA 0.726 5.046 4.320 0.000 0.000 0.296 181 A C -0.349 177.277 177.584 0.071 0.000 1.094 181 A CA -0.800 51.175 52.037 -0.103 0.000 0.718 181 A CB 1.838 20.808 19.000 -0.051 0.000 1.307 181 A HN 0.794 nan 8.150 nan 0.000 0.408 182 T N 1.265 115.813 114.554 -0.011 0.000 2.786 182 T HA 0.511 4.861 4.350 0.000 0.000 0.283 182 T C -0.774 173.998 174.700 0.120 0.000 0.992 182 T CA -0.228 61.961 62.100 0.147 0.000 0.954 182 T CB 1.051 70.074 68.868 0.258 0.000 0.934 182 T HN 0.514 nan 8.240 nan 0.000 0.440 183 V N 6.257 126.246 119.914 0.125 0.000 2.333 183 V HA 0.501 4.621 4.120 0.000 0.000 0.274 183 V C 0.287 176.462 176.094 0.136 0.000 1.028 183 V CA -0.763 61.612 62.300 0.125 0.000 0.851 183 V CB 0.089 31.985 31.823 0.121 0.000 1.000 183 V HN 0.805 nan 8.190 nan 0.000 0.456 184 I N 0.719 121.379 120.570 0.150 0.000 2.750 184 I HA 0.727 4.897 4.170 0.000 0.000 0.308 184 I C -0.171 176.027 176.117 0.135 0.000 1.016 184 I CA -0.833 60.551 61.300 0.139 0.000 1.098 184 I CB 1.904 39.991 38.000 0.145 0.000 1.279 184 I HN 0.507 nan 8.210 nan 0.000 0.454 185 D N 4.000 124.467 120.400 0.111 0.000 2.382 185 D HA 0.254 4.894 4.640 0.000 0.000 0.245 185 D C -1.761 174.604 176.300 0.108 0.000 1.120 185 D CA -1.412 52.648 54.000 0.101 0.000 0.890 185 D CB 1.331 42.177 40.800 0.077 0.000 1.201 185 D HN 0.340 nan 8.370 nan 0.000 0.433 186 P HA -0.203 nan 4.420 nan 0.000 0.216 186 P C 0.623 177.980 177.300 0.095 0.000 1.153 186 P CA 1.690 64.859 63.100 0.116 0.000 0.858 186 P CB 0.052 31.812 31.700 0.100 0.000 0.789 187 A N -0.483 122.383 122.820 0.078 0.000 1.874 187 A HA -0.110 4.210 4.320 0.000 0.000 0.214 187 A C 1.394 179.009 177.584 0.052 0.000 1.189 187 A CA 0.831 52.907 52.037 0.066 0.000 0.615 187 A CB -1.477 17.564 19.000 0.068 0.000 0.830 187 A HN 0.096 nan 8.150 nan 0.000 0.443 188 D N 0.855 121.286 120.400 0.051 0.000 2.552 188 D HA 0.060 4.700 4.640 0.000 0.000 0.274 188 D C 1.018 177.331 176.300 0.022 0.000 1.406 188 D CA 0.263 54.287 54.000 0.039 0.000 1.311 188 D CB 0.116 40.945 40.800 0.047 0.000 1.146 188 D HN 0.050 nan 8.370 nan 0.000 0.541 189 V N 3.638 123.556 119.914 0.007 0.000 2.548 189 V HA -0.082 4.038 4.120 0.000 0.000 0.249 189 V C 2.491 178.571 176.094 -0.023 0.000 1.055 189 V CA 1.691 63.976 62.300 -0.025 0.000 1.065 189 V CB -0.436 31.372 31.823 -0.026 0.000 0.681 189 V HN 0.638 nan 8.190 nan 0.000 0.462 190 G N 0.266 109.064 108.800 -0.003 0.000 2.491 190 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 190 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 190 G C 1.816 176.719 174.900 0.005 0.000 1.180 190 G CA 1.224 46.325 45.100 0.001 0.000 0.774 190 G HN 0.590 nan 8.290 nan 0.000 0.562 191 A N 0.452 123.283 122.820 0.017 0.000 1.892 191 A HA -0.071 4.249 4.320 0.000 0.000 0.218 191 A C 2.414 180.013 177.584 0.026 0.000 1.188 191 A CA 2.018 54.074 52.037 0.032 0.000 0.631 191 A CB -0.559 18.471 19.000 0.051 0.000 0.822 191 A HN 0.571 nan 8.150 nan 0.000 0.447 192 L N -0.085 121.134 121.223 -0.006 0.000 1.994 192 L HA -0.179 4.161 4.340 0.000 0.000 0.208 192 L C 2.346 179.191 176.870 -0.042 0.000 1.071 192 L CA 2.875 57.683 54.840 -0.053 0.000 0.745 192 L CB -0.748 41.200 42.059 -0.184 0.000 0.892 192 L HN 0.602 nan 8.230 nan 0.000 0.431 193 E N -0.853 119.321 120.200 -0.043 0.000 2.085 193 E HA -0.286 4.064 4.350 0.000 0.000 0.194 193 E C 2.158 178.758 176.600 -0.001 0.000 0.994 193 E CA 1.673 58.058 56.400 -0.026 0.000 0.801 193 E CB -0.289 29.397 29.700 -0.022 0.000 0.743 193 E HN 0.473 nan 8.360 nan 0.000 0.453 194 L N 0.953 122.181 121.223 0.009 0.000 1.961 194 L HA -0.126 4.214 4.340 0.000 0.000 0.210 194 L C 2.368 179.258 176.870 0.033 0.000 1.072 194 L CA 2.526 57.378 54.840 0.020 0.000 0.749 194 L CB -1.152 40.922 42.059 0.025 0.000 0.889 194 L HN 0.168 nan 8.230 nan 0.000 0.432 195 A N -0.361 122.490 122.820 0.052 0.000 1.927 195 A HA -0.239 4.081 4.320 0.000 0.000 0.220 195 A C 2.232 179.867 177.584 0.085 0.000 1.185 195 A CA 2.110 54.199 52.037 0.087 0.000 0.639 195 A CB -1.124 17.958 19.000 0.135 0.000 0.820 195 A HN 0.516 nan 8.150 nan 0.000 0.451 196 L N 0.332 121.592 121.223 0.061 0.000 2.081 196 L HA -0.211 4.129 4.340 0.000 0.000 0.212 196 L C 2.050 178.949 176.870 0.048 0.000 1.080 196 L CA 1.987 56.860 54.840 0.055 0.000 0.754 196 L CB -1.428 40.644 42.059 0.021 0.000 0.893 196 L HN 0.513 nan 8.230 nan 0.000 0.433 197 N N -1.432 117.288 118.700 0.034 0.000 2.336 197 N HA -0.080 4.660 4.740 0.000 0.000 0.177 197 N C 1.652 177.174 175.510 0.020 0.000 1.018 197 N CA 0.407 53.471 53.050 0.024 0.000 0.878 197 N CB 0.208 38.705 38.487 0.017 0.000 0.997 197 N HN 0.502 nan 8.380 nan 0.000 0.433 198 Q N 1.163 120.975 119.800 0.021 0.000 1.917 198 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 198 Q C 0.468 176.461 176.000 -0.011 0.000 0.988 198 Q CA 1.386 57.193 55.803 0.005 0.000 0.851 198 Q CB 0.024 28.766 28.738 0.007 0.000 0.916 198 Q HN 0.181 nan 8.270 nan 0.000 0.424 199 K N 0.340 120.729 120.400 -0.018 0.000 2.419 199 K HA 0.223 4.543 4.320 0.000 0.000 0.246 199 K C -0.184 176.430 176.600 0.024 0.000 1.037 199 K CA -0.571 55.682 56.287 -0.057 0.000 0.982 199 K CB 0.602 32.950 32.500 -0.254 0.000 1.283 199 K HN -0.227 nan 8.250 nan 0.000 0.500 200 K N 1.989 122.411 120.400 0.037 0.000 2.356 200 K HA 0.192 4.512 4.320 0.000 0.000 0.243 200 K C -1.151 175.538 176.600 0.148 0.000 1.072 200 K CA -0.301 56.033 56.287 0.078 0.000 1.014 200 K CB 0.393 32.925 32.500 0.053 0.000 1.523 200 K HN 0.358 nan 8.250 nan 0.000 0.455 201 V N 4.300 124.321 119.914 0.178 0.000 2.529 201 V HA -0.041 4.079 4.120 0.000 0.000 0.292 201 V C 1.325 177.503 176.094 0.141 0.000 1.028 201 V CA 0.269 62.690 62.300 0.201 0.000 1.074 201 V CB 0.652 32.590 31.823 0.191 0.000 0.958 201 V HN 0.702 nan 8.190 nan 0.000 0.481 202 N N 3.024 121.799 118.700 0.125 0.000 2.336 202 N HA 0.294 5.034 4.740 0.000 0.000 0.177 202 N C -0.021 175.548 175.510 0.099 0.000 1.018 202 N CA 0.338 53.445 53.050 0.094 0.000 0.878 202 N CB 0.389 38.922 38.487 0.077 0.000 0.997 202 N HN 0.664 nan 8.380 nan 0.000 0.433 203 L N -1.347 119.946 121.223 0.117 0.000 2.591 203 L HA 0.443 4.783 4.340 0.000 0.000 0.257 203 L C -1.993 175.003 176.870 0.211 0.000 0.935 203 L CA -0.936 53.995 54.840 0.152 0.000 0.873 203 L CB 1.291 43.413 42.059 0.106 0.000 1.397 203 L HN -0.154 nan 8.230 nan 0.000 0.414 204 F N 4.873 124.891 119.950 0.113 0.000 2.420 204 F HA 0.741 5.268 4.527 0.000 0.000 0.342 204 F C -1.520 174.391 175.800 0.186 0.000 1.113 204 F CA -0.833 57.236 58.000 0.116 0.000 1.059 204 F CB 1.494 40.544 39.000 0.082 0.000 1.128 204 F HN 0.461 nan 8.300 nan 0.000 0.475 205 F N 5.480 124.967 119.950 -0.772 0.000 2.561 205 F HA 0.633 5.160 4.527 0.000 0.000 0.313 205 F C -0.999 174.386 175.800 -0.692 0.000 1.126 205 F CA -0.071 57.586 58.000 -0.571 0.000 0.918 205 F CB 1.755 40.605 39.000 -0.249 0.000 1.199 205 F HN 0.683 nan 8.300 nan 0.000 0.444 206 T N 3.937 117.684 114.554 -1.344 0.000 2.733 206 T HA 0.372 4.722 4.350 0.000 0.000 0.312 206 T C -2.060 172.192 174.700 -0.747 0.000 1.590 206 T CA -0.730 60.790 62.100 -0.967 0.000 1.005 206 T CB 1.498 70.036 68.868 -0.550 0.000 1.528 206 T HN 0.769 nan 8.240 nan 0.000 0.496 207 E N 0.860 120.806 120.200 -0.423 0.000 2.179 207 E HA 0.671 5.021 4.350 0.000 0.000 0.275 207 E C -1.045 175.503 176.600 -0.086 0.000 0.945 207 E CA -1.014 55.259 56.400 -0.212 0.000 0.792 207 E CB 1.908 31.569 29.700 -0.064 0.000 1.125 207 E HN 0.411 nan 8.360 nan 0.000 0.397 208 S N 3.110 118.785 115.700 -0.042 0.000 2.720 208 S HA 0.382 4.852 4.470 0.000 0.000 0.278 208 S C -2.730 171.883 174.600 0.021 0.000 1.172 208 S CA -1.377 56.818 58.200 -0.009 0.000 1.019 208 S CB 1.053 64.246 63.200 -0.013 0.000 1.049 208 S HN 0.305 nan 8.310 nan 0.000 0.483 209 P HA 0.194 nan 4.420 nan 0.000 0.271 209 P C 0.044 177.316 177.300 -0.048 0.000 1.238 209 P CA -0.064 63.012 63.100 -0.039 0.000 0.794 209 P CB 0.409 32.037 31.700 -0.120 0.000 0.959 210 T N -0.187 114.306 114.554 -0.102 0.000 2.884 210 T HA 0.347 4.697 4.350 0.000 0.000 0.277 210 T C -0.384 174.166 174.700 -0.249 0.000 0.976 210 T CA -0.585 61.471 62.100 -0.073 0.000 0.956 210 T CB 0.061 68.935 68.868 0.010 0.000 1.113 210 T HN 0.424 nan 8.240 nan 0.000 0.554 211 N N 0.443 119.091 118.700 -0.086 0.000 2.314 211 N HA 0.471 5.211 4.740 0.000 0.000 0.294 211 N C -2.224 173.202 175.510 -0.141 0.000 1.029 211 N CA -1.844 51.137 53.050 -0.116 0.000 0.845 211 N CB 2.165 40.806 38.487 0.257 0.000 1.321 211 N HN 0.220 nan 8.380 nan 0.000 0.481 212 P HA 0.178 nan 4.420 nan 0.000 0.275 212 P C -0.072 176.882 177.300 -0.576 0.000 1.310 212 P CA 0.092 62.890 63.100 -0.503 0.000 0.904 212 P CB 0.096 31.487 31.700 -0.515 0.000 1.381 213 F N 0.688 120.486 119.950 -0.255 0.000 2.795 213 F HA 0.180 4.707 4.527 0.000 0.000 0.303 213 F C 1.261 177.046 175.800 -0.025 0.000 1.186 213 F CA -0.065 57.784 58.000 -0.252 0.000 1.415 213 F CB -1.250 37.577 39.000 -0.289 0.000 1.106 213 F HN -0.288 nan 8.300 nan 0.000 0.558 214 L N -0.674 120.508 121.223 -0.069 0.000 3.905 214 L HA -0.336 4.004 4.340 0.000 0.000 0.437 214 L C 0.731 177.656 176.870 0.091 0.000 1.152 214 L CA 0.213 54.978 54.840 -0.125 0.000 0.935 214 L CB -1.780 40.194 42.059 -0.140 0.000 1.841 214 L HN 0.126 nan 8.230 nan 0.000 0.998 215 R N -0.255 120.359 120.500 0.189 0.000 2.734 215 R HA 0.347 4.687 4.340 0.000 0.000 0.266 215 R C 0.081 176.453 176.300 0.118 0.000 1.044 215 R CA 0.105 56.356 56.100 0.252 0.000 1.128 215 R CB 0.532 30.937 30.300 0.175 0.000 1.010 215 R HN 0.277 nan 8.270 nan 0.000 0.461 216 C N 0.937 120.312 119.300 0.125 0.000 2.561 216 C HA 0.538 4.998 4.460 0.000 0.000 0.319 216 C C 0.089 175.104 174.990 0.041 0.000 1.198 216 C CA -0.816 58.227 59.018 0.041 0.000 1.665 216 C CB 1.983 29.718 27.740 -0.009 0.000 2.258 216 C HN 0.467 nan 8.230 nan 0.000 0.493 217 V N 1.776 121.708 119.914 0.031 0.000 2.483 217 V HA 0.267 4.387 4.120 0.000 0.000 0.295 217 V C 0.001 176.102 176.094 0.011 0.000 1.035 217 V CA -0.019 62.307 62.300 0.044 0.000 0.896 217 V CB 1.726 33.609 31.823 0.100 0.000 0.986 217 V HN 0.905 nan 8.190 nan 0.000 0.447 218 D N 4.282 124.679 120.400 -0.006 0.000 2.489 218 D HA 0.108 4.748 4.640 0.000 0.000 0.237 218 D C 1.218 177.506 176.300 -0.021 0.000 1.212 218 D CA 0.279 54.263 54.000 -0.026 0.000 1.058 218 D CB 0.161 40.943 40.800 -0.030 0.000 1.098 218 D HN 0.483 nan 8.370 nan 0.000 0.509 219 I N 1.547 122.111 120.570 -0.009 0.000 2.074 219 I HA -0.338 3.832 4.170 0.000 0.000 0.238 219 I C 2.412 178.506 176.117 -0.038 0.000 1.037 219 I CA 1.327 62.623 61.300 -0.005 0.000 1.301 219 I CB -0.211 37.788 38.000 -0.002 0.000 1.016 219 I HN 0.426 nan 8.210 nan 0.000 0.400 220 E N 0.547 120.723 120.200 -0.041 0.000 2.086 220 E HA -0.309 4.041 4.350 0.000 0.000 0.200 220 E C 2.153 178.711 176.600 -0.071 0.000 1.012 220 E CA 1.979 58.347 56.400 -0.054 0.000 0.812 220 E CB -0.133 29.545 29.700 -0.037 0.000 0.743 220 E HN 0.303 nan 8.360 nan 0.000 0.453 221 L N 0.507 121.695 121.223 -0.059 0.000 1.961 221 L HA -0.175 4.165 4.340 0.000 0.000 0.210 221 L C 2.455 179.264 176.870 -0.101 0.000 1.072 221 L CA 1.587 56.387 54.840 -0.066 0.000 0.749 221 L CB -1.018 41.013 42.059 -0.048 0.000 0.889 221 L HN 0.030 nan 8.230 nan 0.000 0.432 222 V N -0.452 119.393 119.914 -0.114 0.000 2.250 222 V HA -0.377 3.743 4.120 0.000 0.000 0.250 222 V C 2.687 178.669 176.094 -0.188 0.000 1.060 222 V CA 2.131 64.320 62.300 -0.184 0.000 1.030 222 V CB -1.201 30.508 31.823 -0.190 0.000 0.643 222 V HN 0.569 nan 8.190 nan 0.000 0.445 223 S N -1.188 114.405 115.700 -0.179 0.000 2.380 223 S HA -0.316 4.154 4.470 0.000 0.000 0.229 223 S C 2.039 176.360 174.600 -0.463 0.000 1.043 223 S CA 2.199 60.186 58.200 -0.355 0.000 1.038 223 S CB -0.328 62.678 63.200 -0.323 0.000 0.872 223 S HN 0.591 nan 8.310 nan 0.000 0.456 224 K N 0.618 120.871 120.400 -0.245 0.000 1.985 224 K HA -0.023 4.297 4.320 0.000 0.000 0.210 224 K C 2.051 178.603 176.600 -0.081 0.000 1.047 224 K CA 1.197 57.398 56.287 -0.143 0.000 0.932 224 K CB -0.281 32.170 32.500 -0.082 0.000 0.716 224 K HN 0.258 nan 8.250 nan 0.000 0.439 225 L N 0.472 121.643 121.223 -0.088 0.000 1.971 225 L HA -0.335 4.005 4.340 0.000 0.000 0.215 225 L C 2.724 179.580 176.870 -0.024 0.000 1.072 225 L CA 1.495 56.300 54.840 -0.059 0.000 0.758 225 L CB -0.700 41.302 42.059 -0.095 0.000 0.889 225 L HN 0.422 nan 8.230 nan 0.000 0.433 226 C N -1.012 118.264 119.300 -0.039 0.000 2.413 226 C HA -0.216 4.244 4.460 0.000 0.000 0.277 226 C C 2.595 177.695 174.990 0.182 0.000 1.228 226 C CA 0.743 59.797 59.018 0.059 0.000 1.731 226 C CB -1.462 26.333 27.740 0.093 0.000 2.042 226 C HN 0.503 nan 8.230 nan 0.000 0.468 227 H N -0.262 118.818 119.070 0.016 0.000 2.489 227 H HA -0.152 4.404 4.556 0.000 0.000 0.295 227 H C 2.202 177.540 175.328 0.017 0.000 1.082 227 H CA 1.038 57.099 56.048 0.023 0.000 1.295 227 H CB -0.082 29.693 29.762 0.021 0.000 1.380 227 H HN 0.630 nan 8.280 nan 0.000 0.548 228 E N 0.643 120.923 120.200 0.134 0.000 2.274 228 E HA -0.090 4.260 4.350 0.000 0.000 0.194 228 E C 1.083 177.717 176.600 0.057 0.000 0.996 228 E CA 0.589 57.032 56.400 0.073 0.000 0.840 228 E CB 0.373 30.098 29.700 0.042 0.000 0.772 228 E HN 0.263 nan 8.360 nan 0.000 0.491 229 K N -1.095 119.344 120.400 0.065 0.000 2.414 229 K HA 0.174 4.495 4.320 0.000 0.000 0.204 229 K C 0.778 177.413 176.600 0.058 0.000 1.026 229 K CA 0.594 56.913 56.287 0.054 0.000 1.108 229 K CB 1.478 34.009 32.500 0.052 0.000 0.855 229 K HN 0.213 nan 8.250 nan 0.000 0.517 230 G N 1.499 110.333 108.800 0.057 0.000 2.179 230 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 230 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 230 G C 0.423 175.353 174.900 0.051 0.000 0.977 230 G CA 0.312 45.433 45.100 0.036 0.000 0.641 230 G HN 0.526 nan 8.290 nan 0.000 0.533 231 A N -0.102 122.775 122.820 0.095 0.000 2.407 231 A HA 0.698 5.018 4.320 0.000 0.000 0.248 231 A C 0.521 178.200 177.584 0.158 0.000 1.082 231 A CA 0.153 52.268 52.037 0.129 0.000 0.785 231 A CB 0.425 19.518 19.000 0.155 0.000 1.020 231 A HN 0.858 nan 8.150 nan 0.000 0.489 232 L N 1.683 122.998 121.223 0.154 0.000 2.343 232 L HA 0.488 4.828 4.340 0.000 0.000 0.275 232 L C -0.607 176.416 176.870 0.254 0.000 1.056 232 L CA -0.627 54.310 54.840 0.162 0.000 0.804 232 L CB 1.786 43.907 42.059 0.102 0.000 1.203 232 L HN 0.437 nan 8.230 nan 0.000 0.440 233 V N 1.691 121.776 119.914 0.286 0.000 2.409 233 V HA 0.292 4.412 4.120 0.000 0.000 0.291 233 V C -0.586 175.631 176.094 0.205 0.000 1.020 233 V CA -0.601 61.878 62.300 0.299 0.000 0.848 233 V CB 1.555 33.556 31.823 0.296 0.000 0.990 233 V HN 0.831 nan 8.190 nan 0.000 0.430 234 C N 7.597 126.998 119.300 0.168 0.000 2.322 234 C HA 0.689 5.149 4.460 0.000 0.000 0.324 234 C C -0.602 174.374 174.990 -0.024 0.000 1.249 234 C CA -0.465 58.641 59.018 0.146 0.000 1.453 234 C CB -0.173 27.754 27.740 0.312 0.000 2.145 234 C HN 0.730 nan 8.230 nan 0.000 0.466 235 I N 5.282 125.823 120.570 -0.049 0.000 2.377 235 I HA 0.313 4.483 4.170 0.000 0.000 0.293 235 I C 0.075 176.080 176.117 -0.186 0.000 0.987 235 I CA 0.053 61.256 61.300 -0.162 0.000 1.185 235 I CB 1.509 39.462 38.000 -0.078 0.000 1.341 235 I HN 0.654 nan 8.210 nan 0.000 0.455 236 D N 5.405 125.638 120.400 -0.277 0.000 2.500 236 D HA 0.238 4.878 4.640 0.000 0.000 0.219 236 D C 1.009 177.208 176.300 -0.168 0.000 1.137 236 D CA -0.218 53.661 54.000 -0.201 0.000 0.946 236 D CB 0.703 41.408 40.800 -0.159 0.000 1.022 236 D HN 0.747 nan 8.370 nan 0.000 0.518 237 G N 2.322 110.947 108.800 -0.293 0.000 3.424 237 G HA2 -0.060 3.900 3.960 0.000 0.000 0.263 237 G HA3 -0.060 3.900 3.960 0.000 0.000 0.263 237 G C 1.344 176.196 174.900 -0.079 0.000 1.310 237 G CA -0.101 44.893 45.100 -0.176 0.000 1.089 237 G HN 0.390 nan 8.290 nan 0.000 0.534 238 T N 0.982 115.524 114.554 -0.019 0.000 2.597 238 T HA -0.237 4.113 4.350 0.000 0.000 0.267 238 T C 1.887 176.817 174.700 0.382 0.000 1.053 238 T CA 1.360 63.573 62.100 0.188 0.000 1.165 238 T CB -0.327 68.583 68.868 0.069 0.000 0.863 238 T HN 0.328 nan 8.240 nan 0.000 0.427 239 F N 1.275 121.437 119.950 0.354 0.000 2.216 239 F HA 0.007 4.534 4.527 0.000 0.000 0.300 239 F C 2.488 178.400 175.800 0.187 0.000 1.085 239 F CA 0.792 59.042 58.000 0.416 0.000 1.326 239 F CB -0.642 38.475 39.000 0.195 0.000 1.027 239 F HN 0.154 nan 8.300 nan 0.000 0.497 240 A N -1.175 121.812 122.820 0.278 0.000 1.840 240 A HA 0.092 4.412 4.320 0.000 0.000 0.214 240 A C 0.850 178.429 177.584 -0.009 0.000 1.198 240 A CA 1.582 53.674 52.037 0.092 0.000 0.608 240 A CB -0.715 18.329 19.000 0.075 0.000 0.839 240 A HN 0.264 nan 8.150 nan 0.000 0.443 241 T N -1.620 113.015 114.554 0.135 0.000 0.541 241 T HA -0.059 4.291 4.350 0.000 0.000 0.774 241 T C -2.373 172.357 174.700 0.051 0.000 0.992 241 T CA 0.052 62.185 62.100 0.055 0.000 4.077 241 T CB -0.575 68.179 68.868 -0.190 0.000 2.303 241 T HN 0.233 nan 8.240 nan 0.000 0.398 242 P HA -0.049 nan 4.420 nan 0.000 0.222 242 P C 1.546 178.822 177.300 -0.040 0.000 1.142 242 P CA 1.027 64.109 63.100 -0.030 0.000 0.788 242 P CB 0.053 31.677 31.700 -0.126 0.000 0.767 243 L N -0.852 120.333 121.223 -0.062 0.000 2.127 243 L HA -0.005 4.335 4.340 0.000 0.000 0.203 243 L C 1.929 178.755 176.870 -0.073 0.000 1.080 243 L CA 1.137 55.939 54.840 -0.063 0.000 0.768 243 L CB -0.721 41.302 42.059 -0.060 0.000 0.924 243 L HN -0.048 nan 8.230 nan 0.000 0.444 244 N N 0.247 118.893 118.700 -0.091 0.000 2.467 244 N HA -0.025 4.715 4.740 0.000 0.000 0.184 244 N C -0.006 175.438 175.510 -0.109 0.000 1.106 244 N CA 0.252 53.226 53.050 -0.126 0.000 0.892 244 N CB 0.335 38.725 38.487 -0.161 0.000 0.969 244 N HN 0.532 nan 8.380 nan 0.000 0.454 245 Q N -1.530 118.236 119.800 -0.057 0.000 2.666 245 Q HA 0.225 4.565 4.340 0.000 0.000 0.276 245 Q C -1.801 174.197 176.000 -0.003 0.000 0.952 245 Q CA -0.885 54.895 55.803 -0.039 0.000 0.850 245 Q CB 0.946 29.661 28.738 -0.039 0.000 1.512 245 Q HN -0.228 nan 8.270 nan 0.000 0.395 246 K N 1.507 121.905 120.400 -0.004 0.000 2.606 246 K HA 0.412 4.732 4.320 0.000 0.000 0.196 246 K C 0.459 177.069 176.600 0.018 0.000 1.048 246 K CA 0.230 56.525 56.287 0.014 0.000 1.017 246 K CB 1.408 33.910 32.500 0.003 0.000 1.413 246 K HN 0.743 nan 8.250 nan 0.000 0.568 247 A N 2.263 125.099 122.820 0.025 0.000 1.915 247 A HA -0.218 4.102 4.320 0.000 0.000 0.220 247 A C 2.000 179.601 177.584 0.029 0.000 1.198 247 A CA 1.550 53.599 52.037 0.020 0.000 0.647 247 A CB -0.495 18.514 19.000 0.014 0.000 0.825 247 A HN 0.602 nan 8.150 nan 0.000 0.456 248 L N -1.266 119.981 121.223 0.040 0.000 2.042 248 L HA -0.248 4.092 4.340 0.000 0.000 0.210 248 L C 3.109 180.000 176.870 0.036 0.000 1.076 248 L CA 1.259 56.126 54.840 0.045 0.000 0.749 248 L CB -0.556 41.530 42.059 0.046 0.000 0.893 248 L HN 0.500 nan 8.230 nan 0.000 0.432 249 A N -0.333 122.501 122.820 0.024 0.000 1.969 249 A HA -0.111 4.209 4.320 0.000 0.000 0.218 249 A C 2.033 179.624 177.584 0.010 0.000 1.169 249 A CA 1.016 53.062 52.037 0.016 0.000 0.635 249 A CB -0.516 18.488 19.000 0.007 0.000 0.810 249 A HN 0.410 nan 8.150 nan 0.000 0.445 250 L N -1.262 119.965 121.223 0.006 0.000 2.610 250 L HA 0.121 4.461 4.340 0.000 0.000 0.232 250 L C 1.705 178.567 176.870 -0.013 0.000 1.149 250 L CA 0.675 55.511 54.840 -0.006 0.000 0.872 250 L CB -0.475 41.578 42.059 -0.011 0.000 0.992 250 L HN 0.627 nan 8.230 nan 0.000 0.447 251 G N -0.518 108.287 108.800 0.008 0.000 2.218 251 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 251 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 251 G C 0.522 175.451 174.900 0.047 0.000 0.994 251 G CA -0.112 44.995 45.100 0.012 0.000 0.637 251 G HN 0.477 nan 8.290 nan 0.000 0.505 252 A N 0.409 123.257 122.820 0.047 0.000 2.555 252 A HA 0.456 4.776 4.320 0.000 0.000 0.233 252 A C 1.254 178.925 177.584 0.145 0.000 1.060 252 A CA 1.225 53.316 52.037 0.091 0.000 0.759 252 A CB 0.235 19.274 19.000 0.065 0.000 0.995 252 A HN 0.222 nan 8.150 nan 0.000 0.506 253 D N 0.140 120.653 120.400 0.189 0.000 2.149 253 D HA 0.134 4.774 4.640 0.000 0.000 0.206 253 D C 0.152 176.511 176.300 0.099 0.000 0.967 253 D CA 1.327 55.418 54.000 0.152 0.000 0.848 253 D CB 0.046 40.936 40.800 0.149 0.000 0.998 253 D HN 0.478 nan 8.370 nan 0.000 0.474 254 L N 0.377 121.660 121.223 0.099 0.000 2.431 254 L HA 0.439 4.779 4.340 0.000 0.000 0.266 254 L C -0.844 176.067 176.870 0.067 0.000 0.978 254 L CA -0.829 54.057 54.840 0.078 0.000 0.822 254 L CB 3.344 45.449 42.059 0.077 0.000 1.310 254 L HN -0.302 nan 8.230 nan 0.000 0.409 255 V N 4.799 124.745 119.914 0.054 0.000 2.588 255 V HA 0.735 4.856 4.120 0.000 0.000 0.304 255 V C -1.130 174.979 176.094 0.025 0.000 1.042 255 V CA -0.453 61.858 62.300 0.018 0.000 0.877 255 V CB 1.957 33.803 31.823 0.040 0.000 0.996 255 V HN 0.618 nan 8.190 nan 0.000 0.425 256 L N 4.923 126.113 121.223 -0.054 0.000 2.354 256 L HA 0.818 5.159 4.340 0.000 0.000 0.264 256 L C -0.664 176.101 176.870 -0.175 0.000 1.008 256 L CA -0.136 54.698 54.840 -0.009 0.000 0.819 256 L CB 2.314 44.400 42.059 0.046 0.000 1.339 256 L HN 0.713 nan 8.230 nan 0.000 0.420 257 H N 0.371 119.450 119.070 0.016 0.000 2.907 257 H HA 0.457 5.013 4.556 0.000 0.000 0.361 257 H C -1.070 174.239 175.328 -0.032 0.000 1.194 257 H CA -0.791 55.261 56.048 0.006 0.000 1.152 257 H CB 2.330 32.099 29.762 0.011 0.000 1.867 257 H HN 0.724 nan 8.280 nan 0.000 0.561 258 S N 0.748 116.490 115.700 0.070 0.000 2.475 258 S HA 0.332 4.802 4.470 0.000 0.000 0.249 258 S C 1.076 175.628 174.600 -0.079 0.000 1.298 258 S CA -0.193 57.971 58.200 -0.060 0.000 1.125 258 S CB -0.200 62.896 63.200 -0.174 0.000 1.054 258 S HN 0.712 nan 8.310 nan 0.000 0.484 259 A N 3.515 126.308 122.820 -0.045 0.000 2.194 259 A HA -0.054 4.266 4.320 0.000 0.000 0.220 259 A C 2.000 179.516 177.584 -0.114 0.000 1.162 259 A CA 2.055 54.055 52.037 -0.061 0.000 0.674 259 A CB -1.070 17.897 19.000 -0.054 0.000 0.789 259 A HN 0.756 nan 8.150 nan 0.000 0.470 260 T N -0.036 114.418 114.554 -0.166 0.000 2.881 260 T HA -0.107 4.243 4.350 0.000 0.000 0.270 260 T C 1.738 176.250 174.700 -0.314 0.000 1.068 260 T CA 1.491 63.461 62.100 -0.217 0.000 1.131 260 T CB -0.032 68.686 68.868 -0.249 0.000 0.871 260 T HN 0.506 nan 8.240 nan 0.000 0.479 261 K N 0.795 120.948 120.400 -0.412 0.000 2.311 261 K HA 0.239 4.560 4.320 0.000 0.000 0.206 261 K C 1.829 178.164 176.600 -0.442 0.000 1.056 261 K CA 0.618 56.521 56.287 -0.640 0.000 1.051 261 K CB -1.108 30.784 32.500 -1.013 0.000 1.299 261 K HN 0.236 nan 8.250 nan 0.000 0.461 262 F N 1.928 121.803 119.950 -0.125 0.000 2.098 262 F HA 0.030 4.557 4.527 0.000 0.000 0.294 262 F C 2.536 178.312 175.800 -0.040 0.000 1.107 262 F CA 0.757 58.735 58.000 -0.036 0.000 1.234 262 F CB -0.986 38.028 39.000 0.023 0.000 1.002 262 F HN -0.032 nan 8.300 nan 0.000 0.472 263 L N -0.198 121.101 121.223 0.126 0.000 1.997 263 L HA -0.255 4.085 4.340 0.000 0.000 0.216 263 L C 2.687 179.572 176.870 0.025 0.000 1.074 263 L CA 1.778 56.637 54.840 0.032 0.000 0.763 263 L CB -1.504 40.534 42.059 -0.035 0.000 0.890 263 L HN 0.329 nan 8.230 nan 0.000 0.434 264 G N -1.602 107.199 108.800 0.001 0.000 2.408 264 G HA2 0.024 3.984 3.960 0.000 0.000 0.215 264 G HA3 0.024 3.984 3.960 0.000 0.000 0.215 264 G C 1.330 176.306 174.900 0.127 0.000 1.156 264 G CA 0.605 45.718 45.100 0.022 0.000 0.793 264 G HN 0.578 nan 8.290 nan 0.000 0.535 265 G N -0.496 108.327 108.800 0.039 0.000 2.280 265 G HA2 -0.330 3.630 3.960 0.000 0.000 0.282 265 G HA3 -0.330 3.630 3.960 0.000 0.000 0.282 265 G C 0.637 175.464 174.900 -0.122 0.000 1.000 265 G CA 1.413 46.507 45.100 -0.011 0.000 0.751 265 G HN 0.684 nan 8.290 nan 0.000 0.515 266 H N -1.037 117.997 119.070 -0.061 0.000 3.078 266 H HA 0.249 4.805 4.556 0.000 0.000 0.263 266 H C 1.184 176.466 175.328 -0.077 0.000 1.177 266 H CA -0.157 55.861 56.048 -0.049 0.000 1.128 266 H CB 0.439 30.179 29.762 -0.035 0.000 1.623 266 H HN 0.285 nan 8.280 nan 0.000 0.592 267 N N 2.141 120.823 118.700 -0.031 0.000 2.727 267 N HA -0.160 4.580 4.740 0.000 0.000 0.249 267 N C -0.692 174.775 175.510 -0.073 0.000 1.048 267 N CA 1.482 54.476 53.050 -0.093 0.000 0.714 267 N CB -0.961 37.453 38.487 -0.121 0.000 0.959 267 N HN 0.746 nan 8.380 nan 0.000 0.544 268 D N -2.322 118.050 120.400 -0.047 0.000 2.602 268 D HA 0.304 4.944 4.640 0.000 0.000 0.265 268 D C -0.023 176.245 176.300 -0.053 0.000 1.454 268 D CA -0.244 53.727 54.000 -0.048 0.000 0.795 268 D CB -0.036 40.749 40.800 -0.025 0.000 1.140 268 D HN 0.089 nan 8.370 nan 0.000 0.486 269 V N 0.056 119.930 119.914 -0.066 0.000 3.036 269 V HA 0.418 4.538 4.120 0.000 0.000 0.288 269 V C -2.013 174.030 176.094 -0.085 0.000 1.407 269 V CA -0.796 61.465 62.300 -0.065 0.000 0.983 269 V CB 2.050 33.842 31.823 -0.052 0.000 1.128 269 V HN 0.140 nan 8.190 nan 0.000 0.439 270 L N 5.038 126.214 121.223 -0.078 0.000 2.334 270 L HA 1.041 5.381 4.340 0.000 0.000 0.273 270 L C -0.028 176.799 176.870 -0.072 0.000 1.013 270 L CA -0.439 54.348 54.840 -0.089 0.000 0.816 270 L CB 1.728 43.739 42.059 -0.080 0.000 1.278 270 L HN 1.036 nan 8.230 nan 0.000 0.431 271 A N 1.107 123.881 122.820 -0.078 0.000 2.580 271 A HA 0.637 4.957 4.320 0.000 0.000 0.301 271 A C -0.607 176.941 177.584 -0.060 0.000 1.054 271 A CA -0.139 51.862 52.037 -0.060 0.000 0.751 271 A CB 1.136 20.103 19.000 -0.055 0.000 1.275 271 A HN 0.791 nan 8.150 nan 0.000 0.403 272 G N -0.742 108.027 108.800 -0.051 0.000 2.462 272 G HA2 0.681 4.641 3.960 0.000 0.000 0.319 272 G HA3 0.681 4.641 3.960 0.000 0.000 0.319 272 G C -0.371 174.507 174.900 -0.037 0.000 1.171 272 G CA -0.075 44.997 45.100 -0.046 0.000 0.920 272 G HN 2.252 nan 8.290 nan 0.000 0.499 273 C N 0.741 120.034 119.300 -0.011 0.000 3.046 273 C HA 0.705 5.165 4.460 0.000 0.000 0.388 273 C C -1.295 173.718 174.990 0.038 0.000 1.041 273 C CA -0.867 58.154 59.018 0.006 0.000 1.241 273 C CB -0.238 27.517 27.740 0.024 0.000 1.638 273 C HN 0.661 nan 8.230 nan 0.000 0.539 274 I N 5.276 125.855 120.570 0.016 0.000 2.534 274 I HA 0.540 4.710 4.170 0.000 0.000 0.288 274 I C -0.112 176.024 176.117 0.033 0.000 1.077 274 I CA 0.005 61.324 61.300 0.030 0.000 1.051 274 I CB 2.422 40.420 38.000 -0.004 0.000 1.234 274 I HN 0.761 nan 8.210 nan 0.000 0.425 275 S N 3.127 118.861 115.700 0.057 0.000 2.599 275 S HA 1.016 5.486 4.470 0.000 0.000 0.294 275 S C -0.068 174.560 174.600 0.046 0.000 1.094 275 S CA -0.729 57.499 58.200 0.047 0.000 0.931 275 S CB 2.561 65.794 63.200 0.055 0.000 1.093 275 S HN 1.089 nan 8.310 nan 0.000 0.488 276 G N 0.591 109.414 108.800 0.038 0.000 2.367 276 G HA2 0.393 4.353 3.960 0.000 0.000 0.272 276 G HA3 0.393 4.353 3.960 0.000 0.000 0.272 276 G C -3.578 171.340 174.900 0.031 0.000 1.271 276 G CA -0.736 44.388 45.100 0.039 0.000 0.893 276 G HN 0.562 nan 8.290 nan 0.000 0.485 277 P HA 0.261 nan 4.420 nan 0.000 0.271 277 P C 1.191 178.501 177.300 0.017 0.000 1.218 277 P CA -0.398 62.715 63.100 0.022 0.000 0.780 277 P CB 1.677 33.389 31.700 0.019 0.000 0.901 278 L N 2.833 124.065 121.223 0.015 0.000 1.955 278 L HA -0.215 4.125 4.340 0.000 0.000 0.213 278 L C 2.621 179.495 176.870 0.007 0.000 1.072 278 L CA 1.902 56.749 54.840 0.013 0.000 0.755 278 L CB -0.501 41.566 42.059 0.013 0.000 0.888 278 L HN 0.460 nan 8.230 nan 0.000 0.432 279 K N -0.358 120.045 120.400 0.004 0.000 2.189 279 K HA -0.254 4.066 4.320 0.000 0.000 0.207 279 K C 1.884 178.483 176.600 -0.001 0.000 1.046 279 K CA 1.708 57.995 56.287 0.000 0.000 0.928 279 K CB -0.098 32.401 32.500 -0.002 0.000 0.720 279 K HN 0.395 nan 8.250 nan 0.000 0.458 280 L N -0.717 120.508 121.223 0.002 0.000 2.194 280 L HA -0.097 4.243 4.340 0.000 0.000 0.197 280 L C 2.368 179.238 176.870 0.000 0.000 1.106 280 L CA 0.552 55.394 54.840 0.003 0.000 0.785 280 L CB -0.606 41.459 42.059 0.010 0.000 0.960 280 L HN 0.007 nan 8.230 nan 0.000 0.465 281 V N 0.134 120.050 119.914 0.003 0.000 2.317 281 V HA -0.351 3.769 4.120 0.000 0.000 0.251 281 V C 2.809 178.895 176.094 -0.014 0.000 1.065 281 V CA 2.611 64.909 62.300 -0.003 0.000 1.049 281 V CB -0.303 31.522 31.823 0.004 0.000 0.651 281 V HN 0.739 nan 8.190 nan 0.000 0.450 282 S N -0.869 114.825 115.700 -0.011 0.000 2.359 282 S HA -0.287 4.183 4.470 0.000 0.000 0.224 282 S C 1.950 176.526 174.600 -0.039 0.000 1.035 282 S CA 1.788 59.974 58.200 -0.023 0.000 1.018 282 S CB -0.804 62.389 63.200 -0.012 0.000 0.876 282 S HN 0.756 nan 8.310 nan 0.000 0.448 283 E N 0.951 121.136 120.200 -0.025 0.000 2.219 283 E HA -0.107 4.243 4.350 0.000 0.000 0.198 283 E C 2.027 178.611 176.600 -0.025 0.000 0.998 283 E CA 1.447 57.833 56.400 -0.023 0.000 0.818 283 E CB -0.303 29.391 29.700 -0.011 0.000 0.741 283 E HN 0.725 nan 8.360 nan 0.000 0.477 284 I N -0.101 120.454 120.570 -0.026 0.000 2.339 284 I HA -0.165 4.005 4.170 0.000 0.000 0.245 284 I C 2.659 178.762 176.117 -0.023 0.000 1.096 284 I CA 0.525 61.813 61.300 -0.019 0.000 1.408 284 I CB -0.312 37.672 38.000 -0.026 0.000 1.092 284 I HN -0.036 nan 8.210 nan 0.000 0.423 285 R N 1.757 122.220 120.500 -0.062 0.000 2.133 285 R HA -0.228 4.112 4.340 0.000 0.000 0.247 285 R C 2.046 178.151 176.300 -0.324 0.000 1.151 285 R CA 1.982 58.004 56.100 -0.131 0.000 0.971 285 R CB -0.281 29.932 30.300 -0.145 0.000 0.866 285 R HN 0.314 nan 8.270 nan 0.000 0.447 286 N N 0.293 118.859 118.700 -0.224 0.000 2.058 286 N HA -0.171 4.569 4.740 0.000 0.000 0.191 286 N C 1.533 177.008 175.510 -0.058 0.000 1.037 286 N CA 1.464 54.404 53.050 -0.184 0.000 0.848 286 N CB -0.456 37.981 38.487 -0.082 0.000 1.021 286 N HN 0.236 nan 8.380 nan 0.000 0.422 287 L N 0.649 121.871 121.223 -0.002 0.000 2.131 287 L HA -0.122 4.218 4.340 0.000 0.000 0.210 287 L C 2.126 179.059 176.870 0.105 0.000 1.092 287 L CA 1.812 56.682 54.840 0.050 0.000 0.759 287 L CB -1.072 41.016 42.059 0.047 0.000 0.903 287 L HN 0.289 nan 8.230 nan 0.000 0.435 288 H N -0.860 118.215 119.070 0.008 0.000 2.387 288 H HA -0.162 4.394 4.556 0.000 0.000 0.299 288 H C 1.836 177.295 175.328 0.218 0.000 1.090 288 H CA 2.226 58.318 56.048 0.073 0.000 1.332 288 H CB -0.446 29.340 29.762 0.040 0.000 1.386 288 H HN 0.641 nan 8.280 nan 0.000 0.516 289 H N -1.236 117.833 119.070 -0.001 0.000 2.567 289 H HA 0.017 4.573 4.556 0.000 0.000 0.276 289 H C 1.280 176.681 175.328 0.120 0.000 1.016 289 H CA 0.617 56.705 56.048 0.067 0.000 1.186 289 H CB 0.393 30.197 29.762 0.070 0.000 1.351 289 H HN 0.402 nan 8.280 nan 0.000 0.605 290 I N -0.813 119.856 120.570 0.165 0.000 3.673 290 I HA -0.111 4.059 4.170 0.000 0.000 0.281 290 I C 1.638 177.806 176.117 0.086 0.000 1.182 290 I CA 0.160 61.539 61.300 0.130 0.000 1.391 290 I CB 0.339 38.400 38.000 0.103 0.000 1.383 290 I HN 0.110 nan 8.210 nan 0.000 0.456 291 L N 1.321 122.589 121.223 0.075 0.000 2.353 291 L HA -0.019 4.321 4.340 0.000 0.000 0.220 291 L C 1.114 178.014 176.870 0.050 0.000 1.133 291 L CA 0.887 55.770 54.840 0.072 0.000 0.798 291 L CB -1.209 40.909 42.059 0.099 0.000 0.922 291 L HN 0.551 nan 8.230 nan 0.000 0.445 292 G N 0.773 109.571 108.800 -0.002 0.000 2.372 292 G HA2 -0.224 3.736 3.960 0.000 0.000 0.297 292 G HA3 -0.224 3.736 3.960 0.000 0.000 0.297 292 G C 0.570 175.476 174.900 0.009 0.000 1.005 292 G CA 0.225 45.305 45.100 -0.033 0.000 1.173 292 G HN 0.549 nan 8.290 nan 0.000 0.511 293 G N -0.537 108.306 108.800 0.072 0.000 3.707 293 G HA2 0.688 4.648 3.960 0.000 0.000 0.286 293 G HA3 0.688 4.648 3.960 0.000 0.000 0.286 293 G C 0.857 175.920 174.900 0.272 0.000 1.112 293 G CA 0.861 46.065 45.100 0.173 0.000 0.861 293 G HN 1.666 nan 8.290 nan 0.000 0.534 294 A N 0.064 122.993 122.820 0.181 0.000 2.583 294 A HA 0.375 4.695 4.320 0.000 0.000 0.231 294 A C 0.002 177.644 177.584 0.097 0.000 1.065 294 A CA 0.115 52.263 52.037 0.185 0.000 0.760 294 A CB 0.440 19.457 19.000 0.028 0.000 1.001 294 A HN 0.721 nan 8.150 nan 0.000 0.509 295 L N 2.196 123.464 121.223 0.075 0.000 2.307 295 L HA 0.297 4.637 4.340 0.000 0.000 0.282 295 L C 0.478 177.339 176.870 -0.016 0.000 1.051 295 L CA -0.442 54.409 54.840 0.018 0.000 0.804 295 L CB 0.961 43.024 42.059 0.006 0.000 1.197 295 L HN 0.828 nan 8.230 nan 0.000 0.431 296 N N 5.253 123.936 118.700 -0.027 0.000 2.492 296 N HA 0.089 4.829 4.740 0.000 0.000 0.262 296 N C -1.977 173.512 175.510 -0.036 0.000 1.202 296 N CA -1.062 51.962 53.050 -0.042 0.000 0.926 296 N CB 1.606 40.068 38.487 -0.042 0.000 1.078 296 N HN 0.464 nan 8.380 nan 0.000 0.454 297 P HA -0.171 nan 4.420 nan 0.000 0.214 297 P C 0.992 178.296 177.300 0.006 0.000 1.169 297 P CA 1.458 64.541 63.100 -0.029 0.000 0.908 297 P CB 0.164 31.835 31.700 -0.048 0.000 0.791 298 N N -0.409 118.284 118.700 -0.012 0.000 2.060 298 N HA -0.237 4.504 4.740 0.000 0.000 0.195 298 N C 1.741 177.277 175.510 0.043 0.000 1.028 298 N CA 1.916 54.970 53.050 0.006 0.000 0.861 298 N CB -0.825 37.645 38.487 -0.028 0.000 1.029 298 N HN 0.098 nan 8.380 nan 0.000 0.428 299 A N 1.459 124.284 122.820 0.008 0.000 1.865 299 A HA -0.079 4.241 4.320 0.000 0.000 0.217 299 A C 2.502 180.088 177.584 0.005 0.000 1.191 299 A CA 2.232 54.268 52.037 -0.002 0.000 0.623 299 A CB -1.012 17.976 19.000 -0.020 0.000 0.826 299 A HN 0.378 nan 8.150 nan 0.000 0.444 300 A N -1.262 121.562 122.820 0.007 0.000 1.869 300 A HA -0.238 4.082 4.320 0.000 0.000 0.218 300 A C 2.173 179.759 177.584 0.004 0.000 1.203 300 A CA 2.024 54.059 52.037 -0.003 0.000 0.638 300 A CB -1.169 17.831 19.000 -0.001 0.000 0.831 300 A HN 0.834 nan 8.150 nan 0.000 0.450 301 Y N 0.440 120.706 120.300 -0.058 0.000 2.081 301 Y HA -0.244 4.306 4.550 0.000 0.000 0.280 301 Y C 2.093 177.952 175.900 -0.068 0.000 1.163 301 Y CA 2.097 60.161 58.100 -0.059 0.000 1.135 301 Y CB -0.388 38.038 38.460 -0.056 0.000 0.970 301 Y HN 0.240 nan 8.280 nan 0.000 0.498 302 L N -0.610 120.646 121.223 0.054 0.000 2.129 302 L HA -0.282 4.058 4.340 0.000 0.000 0.212 302 L C 2.307 179.087 176.870 -0.150 0.000 1.087 302 L CA 1.582 56.393 54.840 -0.047 0.000 0.757 302 L CB -0.534 41.521 42.059 -0.006 0.000 0.896 302 L HN 0.333 nan 8.230 nan 0.000 0.434 303 I N -0.490 120.006 120.570 -0.124 0.000 2.277 303 I HA -0.260 3.910 4.170 0.000 0.000 0.243 303 I C 2.310 178.328 176.117 -0.165 0.000 1.094 303 I CA 1.098 62.329 61.300 -0.114 0.000 1.393 303 I CB -0.099 37.850 38.000 -0.084 0.000 1.078 303 I HN 0.069 nan 8.210 nan 0.000 0.417 304 I N -0.017 120.417 120.570 -0.227 0.000 2.151 304 I HA -0.374 3.796 4.170 0.000 0.000 0.243 304 I C 2.708 178.637 176.117 -0.313 0.000 1.080 304 I CA 1.458 62.597 61.300 -0.268 0.000 1.339 304 I CB -0.610 37.191 38.000 -0.332 0.000 1.039 304 I HN 0.232 nan 8.210 nan 0.000 0.409 305 R N 0.961 121.189 120.500 -0.453 0.000 2.081 305 R HA -0.139 4.201 4.340 0.000 0.000 0.235 305 R C 2.357 178.533 176.300 -0.205 0.000 1.131 305 R CA 1.686 57.560 56.100 -0.376 0.000 0.960 305 R CB -0.511 29.535 30.300 -0.424 0.000 0.856 305 R HN 0.469 nan 8.270 nan 0.000 0.436 306 G N 0.303 109.001 108.800 -0.170 0.000 2.408 306 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 306 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 306 G C 1.385 176.307 174.900 0.036 0.000 1.150 306 G CA 0.349 45.437 45.100 -0.019 0.000 0.776 306 G HN 0.234 nan 8.290 nan 0.000 0.542 307 M N 0.264 119.845 119.600 -0.032 0.000 2.557 307 M HA 0.069 4.549 4.480 0.000 0.000 0.259 307 M C 2.126 178.418 176.300 -0.013 0.000 1.086 307 M CA 0.531 55.817 55.300 -0.022 0.000 1.096 307 M CB 0.051 32.607 32.600 -0.073 0.000 1.424 307 M HN 0.014 nan 8.290 nan 0.000 0.488 308 K N 0.067 120.448 120.400 -0.031 0.000 2.209 308 K HA -0.071 4.249 4.320 0.000 0.000 0.204 308 K C 1.457 178.120 176.600 0.105 0.000 1.048 308 K CA 1.484 57.760 56.287 -0.018 0.000 0.940 308 K CB -0.380 32.086 32.500 -0.057 0.000 0.729 308 K HN 0.401 nan 8.250 nan 0.000 0.451 309 T N -1.608 113.022 114.554 0.127 0.000 3.355 309 T HA 0.170 4.520 4.350 0.000 0.000 0.276 309 T C 1.123 175.928 174.700 0.175 0.000 1.003 309 T CA -0.445 61.748 62.100 0.154 0.000 0.943 309 T CB 0.048 68.968 68.868 0.086 0.000 1.158 309 T HN -0.122 nan 8.240 nan 0.000 0.513 310 L N 2.640 124.014 121.223 0.250 0.000 1.976 310 L HA -0.027 4.313 4.340 0.000 0.000 0.209 310 L C 2.682 179.688 176.870 0.227 0.000 1.071 310 L CA 2.268 57.221 54.840 0.188 0.000 0.746 310 L CB -0.849 41.268 42.059 0.097 0.000 0.890 310 L HN 0.647 nan 8.230 nan 0.000 0.432 311 H N -0.212 118.857 119.070 -0.002 0.000 2.265 311 H HA -0.207 4.349 4.556 0.000 0.000 0.295 311 H C 2.272 177.606 175.328 0.010 0.000 1.084 311 H CA 2.166 58.211 56.048 -0.005 0.000 1.261 311 H CB -1.552 28.207 29.762 -0.005 0.000 1.360 311 H HN 0.376 nan 8.280 nan 0.000 0.487 312 L N 0.337 121.287 121.223 -0.454 0.000 2.021 312 L HA -0.224 4.116 4.340 0.000 0.000 0.215 312 L C 3.036 179.856 176.870 -0.084 0.000 1.074 312 L CA 2.111 56.771 54.840 -0.300 0.000 0.760 312 L CB -0.638 41.222 42.059 -0.332 0.000 0.889 312 L HN 0.256 nan 8.230 nan 0.000 0.433 313 R N -0.559 119.928 120.500 -0.022 0.000 2.066 313 R HA -0.101 4.239 4.340 0.000 0.000 0.232 313 R C 2.292 178.638 176.300 0.077 0.000 1.131 313 R CA 1.153 57.278 56.100 0.043 0.000 0.955 313 R CB -0.440 29.901 30.300 0.067 0.000 0.851 313 R HN 0.182 nan 8.270 nan 0.000 0.432 314 V N 1.237 121.189 119.914 0.063 0.000 2.233 314 V HA -0.308 3.812 4.120 0.000 0.000 0.247 314 V C 2.397 178.510 176.094 0.032 0.000 1.050 314 V CA 1.809 64.126 62.300 0.028 0.000 1.010 314 V CB -0.665 31.140 31.823 -0.031 0.000 0.637 314 V HN 0.374 nan 8.190 nan 0.000 0.444 315 Q N -0.498 119.313 119.800 0.019 0.000 2.047 315 Q HA -0.403 3.937 4.340 0.000 0.000 0.211 315 Q C 2.411 178.424 176.000 0.022 0.000 1.005 315 Q CA 2.833 58.642 55.803 0.011 0.000 0.866 315 Q CB -0.253 28.481 28.738 -0.006 0.000 0.938 315 Q HN 0.725 nan 8.270 nan 0.000 0.414 316 Q N 0.226 120.043 119.800 0.027 0.000 2.061 316 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 316 Q C 1.863 177.909 176.000 0.077 0.000 0.984 316 Q CA 2.062 57.889 55.803 0.041 0.000 0.846 316 Q CB -0.055 28.713 28.738 0.050 0.000 0.902 316 Q HN 0.400 nan 8.270 nan 0.000 0.421 317 Q N -0.457 119.418 119.800 0.125 0.000 2.119 317 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 317 Q C 1.940 178.049 176.000 0.182 0.000 0.972 317 Q CA 1.132 57.057 55.803 0.202 0.000 0.847 317 Q CB -0.133 28.783 28.738 0.297 0.000 0.903 317 Q HN 0.446 nan 8.270 nan 0.000 0.433 318 N N 0.278 119.059 118.700 0.134 0.000 2.149 318 N HA -0.110 4.630 4.740 0.000 0.000 0.188 318 N C 1.683 177.273 175.510 0.134 0.000 1.019 318 N CA 1.396 54.540 53.050 0.157 0.000 0.857 318 N CB -0.126 38.411 38.487 0.083 0.000 0.997 318 N HN 0.099 nan 8.380 nan 0.000 0.426 319 S N -0.006 115.720 115.700 0.043 0.000 2.341 319 S HA -0.060 4.410 4.470 0.000 0.000 0.204 319 S C 1.994 176.515 174.600 -0.132 0.000 1.038 319 S CA 1.447 59.618 58.200 -0.049 0.000 1.013 319 S CB -0.990 62.153 63.200 -0.096 0.000 0.994 319 S HN 0.299 nan 8.310 nan 0.000 0.430 320 T N 3.058 117.534 114.554 -0.129 0.000 2.634 320 T HA -0.343 4.007 4.350 0.000 0.000 0.256 320 T C 1.948 176.427 174.700 -0.368 0.000 1.131 320 T CA 1.985 64.016 62.100 -0.115 0.000 1.149 320 T CB -1.095 67.790 68.868 0.028 0.000 0.849 320 T HN 0.518 nan 8.240 nan 0.000 0.457 321 A N 1.488 124.095 122.820 -0.354 0.000 1.842 321 A HA -0.112 4.208 4.320 0.000 0.000 0.217 321 A C 2.260 179.509 177.584 -0.558 0.000 1.206 321 A CA 2.139 53.896 52.037 -0.466 0.000 0.630 321 A CB -1.181 17.854 19.000 0.058 0.000 0.839 321 A HN 0.431 nan 8.150 nan 0.000 0.447 322 L N 0.095 121.090 121.223 -0.379 0.000 1.976 322 L HA -0.266 4.074 4.340 0.000 0.000 0.223 322 L C 2.516 179.219 176.870 -0.278 0.000 1.081 322 L CA 2.611 57.262 54.840 -0.315 0.000 0.784 322 L CB -0.988 41.099 42.059 0.047 0.000 0.896 322 L HN 0.454 nan 8.230 nan 0.000 0.438 323 R N -1.466 118.892 120.500 -0.237 0.000 2.094 323 R HA -0.207 4.133 4.340 0.000 0.000 0.239 323 R C 2.196 178.437 176.300 -0.098 0.000 1.137 323 R CA 1.832 57.808 56.100 -0.207 0.000 0.943 323 R CB -0.600 29.430 30.300 -0.451 0.000 0.850 323 R HN 0.395 nan 8.270 nan 0.000 0.433 324 M N 0.313 119.849 119.600 -0.106 0.000 2.149 324 M HA -0.123 4.357 4.480 0.000 0.000 0.261 324 M C 2.385 178.552 176.300 -0.222 0.000 1.064 324 M CA 1.589 56.778 55.300 -0.184 0.000 1.102 324 M CB -1.139 31.090 32.600 -0.619 0.000 1.369 324 M HN 0.212 nan 8.290 nan 0.000 0.408 325 A N 0.064 122.711 122.820 -0.289 0.000 1.841 325 A HA -0.224 4.096 4.320 0.000 0.000 0.216 325 A C 2.057 179.546 177.584 -0.159 0.000 1.199 325 A CA 2.081 53.975 52.037 -0.238 0.000 0.621 325 A CB -0.962 17.796 19.000 -0.404 0.000 0.835 325 A HN 0.561 nan 8.150 nan 0.000 0.445 326 E N -0.442 119.672 120.200 -0.142 0.000 2.086 326 E HA -0.232 4.118 4.350 0.000 0.000 0.200 326 E C 1.935 178.486 176.600 -0.081 0.000 1.012 326 E CA 1.550 57.892 56.400 -0.097 0.000 0.812 326 E CB -0.405 29.244 29.700 -0.085 0.000 0.743 326 E HN 0.687 nan 8.360 nan 0.000 0.453 327 I N 0.791 121.316 120.570 -0.074 0.000 2.264 327 I HA -0.301 3.869 4.170 0.000 0.000 0.248 327 I C 2.379 178.455 176.117 -0.069 0.000 1.111 327 I CA 1.042 62.312 61.300 -0.051 0.000 1.382 327 I CB -0.287 37.694 38.000 -0.031 0.000 1.060 327 I HN 0.165 nan 8.210 nan 0.000 0.418 328 L N 0.328 121.464 121.223 -0.144 0.000 2.027 328 L HA -0.212 4.128 4.340 0.000 0.000 0.206 328 L C 2.611 179.406 176.870 -0.124 0.000 1.074 328 L CA 1.397 56.105 54.840 -0.221 0.000 0.745 328 L CB -0.537 41.260 42.059 -0.437 0.000 0.898 328 L HN 0.232 nan 8.230 nan 0.000 0.433 329 E N 0.415 120.555 120.200 -0.100 0.000 2.130 329 E HA -0.270 4.080 4.350 0.000 0.000 0.196 329 E C 2.077 178.644 176.600 -0.055 0.000 0.998 329 E CA 1.459 57.816 56.400 -0.071 0.000 0.806 329 E CB -0.015 29.642 29.700 -0.072 0.000 0.738 329 E HN 0.456 nan 8.360 nan 0.000 0.459 330 A N 0.436 123.228 122.820 -0.047 0.000 2.066 330 A HA -0.099 4.221 4.320 0.000 0.000 0.218 330 A C 1.089 178.651 177.584 -0.035 0.000 1.157 330 A CA 0.356 52.365 52.037 -0.046 0.000 0.670 330 A CB -0.515 18.457 19.000 -0.048 0.000 0.804 330 A HN 0.412 nan 8.150 nan 0.000 0.453 331 H N 0.905 119.913 119.070 -0.104 0.000 2.928 331 H HA 0.059 4.615 4.556 0.000 0.000 0.338 331 H C -1.437 173.839 175.328 -0.086 0.000 1.047 331 H CA -0.689 55.297 56.048 -0.102 0.000 1.435 331 H CB 1.216 30.895 29.762 -0.139 0.000 1.428 331 H HN 0.139 nan 8.280 nan 0.000 0.590 332 P HA -0.067 nan 4.420 nan 0.000 0.220 332 P C 0.768 178.113 177.300 0.076 0.000 1.152 332 P CA 1.152 64.208 63.100 -0.073 0.000 0.812 332 P CB 0.422 32.026 31.700 -0.161 0.000 0.792 333 K N -0.492 120.087 120.400 0.299 0.000 2.486 333 K HA 0.103 4.423 4.320 0.000 0.000 0.194 333 K C 0.297 176.946 176.600 0.081 0.000 1.033 333 K CA 0.162 56.559 56.287 0.183 0.000 1.004 333 K CB -0.032 32.573 32.500 0.176 0.000 0.798 333 K HN -0.015 nan 8.250 nan 0.000 0.495 334 V N 1.761 121.736 119.914 0.102 0.000 2.334 334 V HA 0.144 4.265 4.120 0.000 0.000 0.267 334 V C 1.119 177.249 176.094 0.062 0.000 1.040 334 V CA -0.310 62.007 62.300 0.028 0.000 0.866 334 V CB 1.065 32.847 31.823 -0.068 0.000 1.019 334 V HN 0.171 nan 8.190 nan 0.000 0.468 335 R N 3.029 123.588 120.500 0.099 0.000 2.075 335 R HA -0.050 4.290 4.340 0.000 0.000 0.232 335 R C 0.773 177.135 176.300 0.104 0.000 1.126 335 R CA 1.456 57.612 56.100 0.095 0.000 0.963 335 R CB 0.144 30.518 30.300 0.123 0.000 0.858 335 R HN 0.753 nan 8.270 nan 0.000 0.435 336 H N -1.522 117.579 119.070 0.052 0.000 3.046 336 H HA 0.425 4.981 4.556 0.000 0.000 0.361 336 H C -1.863 173.453 175.328 -0.019 0.000 1.235 336 H CA -0.836 55.181 56.048 -0.050 0.000 1.146 336 H CB 1.893 31.583 29.762 -0.120 0.000 1.859 336 H HN -0.081 nan 8.280 nan 0.000 0.548 337 V N 4.704 124.836 119.914 0.363 0.000 2.638 337 V HA 0.297 4.417 4.120 0.000 0.000 0.306 337 V C -1.149 175.010 176.094 0.107 0.000 1.052 337 V CA -0.674 61.778 62.300 0.252 0.000 0.885 337 V CB 1.573 33.491 31.823 0.159 0.000 0.999 337 V HN 0.570 nan 8.190 nan 0.000 0.424 338 Y N 4.460 124.990 120.300 0.384 0.000 2.331 338 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 338 Y C -0.550 175.628 175.900 0.464 0.000 0.992 338 Y CA -0.835 57.489 58.100 0.373 0.000 1.121 338 Y CB 1.430 40.078 38.460 0.313 0.000 1.184 338 Y HN 0.641 nan 8.280 nan 0.000 0.469 339 Y N 4.900 125.446 120.300 0.409 0.000 2.243 339 Y HA 0.219 4.769 4.550 0.000 0.000 0.315 339 Y C -2.561 173.279 175.900 -0.099 0.000 1.286 339 Y CA -2.254 55.937 58.100 0.152 0.000 1.230 339 Y CB 1.696 40.218 38.460 0.104 0.000 1.295 339 Y HN 0.280 nan 8.280 nan 0.000 0.401 340 P HA -0.111 nan 4.420 nan 0.000 0.218 340 P C 1.435 178.174 177.300 -0.935 0.000 1.146 340 P CA 2.378 64.987 63.100 -0.817 0.000 0.813 340 P CB 0.265 31.679 31.700 -0.476 0.000 0.778 341 G N -0.453 107.498 108.800 -1.415 0.000 2.418 341 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 341 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 341 G C 0.612 175.035 174.900 -0.796 0.000 1.158 341 G CA 0.200 44.352 45.100 -1.580 0.000 0.771 341 G HN 0.213 nan 8.290 nan 0.000 0.545 342 L N 0.312 121.315 121.223 -0.367 0.000 2.482 342 L HA 0.069 4.410 4.340 0.000 0.000 0.273 342 L C 1.761 178.244 176.870 -0.644 0.000 1.228 342 L CA -0.213 54.430 54.840 -0.329 0.000 0.827 342 L CB 0.472 42.494 42.059 -0.061 0.000 1.099 342 L HN 0.207 nan 8.230 nan 0.000 0.494 343 Q N 0.422 119.971 119.800 -0.417 0.000 2.331 343 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 343 Q C 1.937 177.930 176.000 -0.012 0.000 0.944 343 Q CA 1.120 56.796 55.803 -0.212 0.000 0.892 343 Q CB 0.216 28.941 28.738 -0.023 0.000 0.983 343 Q HN 0.842 nan 8.270 nan 0.000 0.482 344 S N -0.048 115.630 115.700 -0.037 0.000 2.453 344 S HA -0.079 4.391 4.470 0.000 0.000 0.231 344 S C 0.834 175.475 174.600 0.068 0.000 1.005 344 S CA 0.169 58.370 58.200 0.001 0.000 0.949 344 S CB -0.315 62.853 63.200 -0.053 0.000 0.774 344 S HN 0.372 nan 8.310 nan 0.000 0.510 345 H N 3.564 122.647 119.070 0.021 0.000 2.886 345 H HA 0.119 4.675 4.556 0.000 0.000 0.329 345 H C -1.791 173.621 175.328 0.139 0.000 1.044 345 H CA -1.361 54.738 56.048 0.084 0.000 1.456 345 H CB 1.010 30.801 29.762 0.049 0.000 1.464 345 H HN -0.036 nan 8.280 nan 0.000 0.573 346 P HA -0.194 nan 4.420 nan 0.000 0.217 346 P C 0.496 177.982 177.300 0.311 0.000 1.158 346 P CA 1.637 64.785 63.100 0.079 0.000 0.887 346 P CB 0.271 31.934 31.700 -0.062 0.000 0.792 347 E N -2.063 118.397 120.200 0.433 0.000 2.496 347 E HA -0.001 4.349 4.350 0.000 0.000 0.202 347 E C 1.140 177.805 176.600 0.107 0.000 1.021 347 E CA -0.208 56.301 56.400 0.182 0.000 1.015 347 E CB -0.874 28.878 29.700 0.085 0.000 1.102 347 E HN 0.376 nan 8.360 nan 0.000 0.452 348 H N 3.383 122.587 119.070 0.224 0.000 2.353 348 H HA -0.213 4.343 4.556 0.000 0.000 0.298 348 H C 2.024 177.407 175.328 0.091 0.000 1.103 348 H CA 2.618 58.725 56.048 0.099 0.000 1.293 348 H CB -0.158 29.676 29.762 0.120 0.000 1.372 348 H HN 0.423 nan 8.280 nan 0.000 0.501 349 H N -0.616 118.383 119.070 -0.119 0.000 2.387 349 H HA -0.082 4.474 4.556 0.000 0.000 0.299 349 H C 2.423 177.702 175.328 -0.082 0.000 1.090 349 H CA 1.531 57.470 56.048 -0.181 0.000 1.332 349 H CB -0.890 28.824 29.762 -0.079 0.000 1.386 349 H HN 0.474 nan 8.280 nan 0.000 0.516 350 I N 1.406 121.640 120.570 -0.562 0.000 2.233 350 I HA -0.147 4.023 4.170 0.000 0.000 0.243 350 I C 3.104 179.147 176.117 -0.123 0.000 1.093 350 I CA 1.013 62.121 61.300 -0.319 0.000 1.380 350 I CB -0.505 37.289 38.000 -0.343 0.000 1.067 350 I HN 0.293 nan 8.210 nan 0.000 0.413 351 A N 0.823 123.607 122.820 -0.061 0.000 1.892 351 A HA -0.277 4.043 4.320 0.000 0.000 0.218 351 A C 2.396 180.063 177.584 0.138 0.000 1.188 351 A CA 1.907 53.994 52.037 0.083 0.000 0.631 351 A CB -0.618 18.511 19.000 0.216 0.000 0.822 351 A HN 0.313 nan 8.150 nan 0.000 0.447 352 K N -0.383 120.091 120.400 0.123 0.000 2.209 352 K HA -0.166 4.154 4.320 0.000 0.000 0.204 352 K C 2.114 178.722 176.600 0.013 0.000 1.048 352 K CA 1.617 57.966 56.287 0.103 0.000 0.940 352 K CB -0.088 32.375 32.500 -0.063 0.000 0.729 352 K HN 0.616 nan 8.250 nan 0.000 0.451 353 K N 0.682 121.069 120.400 -0.021 0.000 2.262 353 K HA -0.103 4.217 4.320 0.000 0.000 0.200 353 K C 1.658 178.238 176.600 -0.034 0.000 1.049 353 K CA 0.982 57.253 56.287 -0.026 0.000 0.979 353 K CB 0.238 32.722 32.500 -0.027 0.000 0.773 353 K HN 0.220 nan 8.250 nan 0.000 0.474 354 Q N -0.452 119.322 119.800 -0.043 0.000 2.280 354 Q HA 0.239 4.579 4.340 0.000 0.000 0.228 354 Q C 0.474 176.430 176.000 -0.072 0.000 0.857 354 Q CA -0.258 55.515 55.803 -0.049 0.000 0.939 354 Q CB 0.358 29.071 28.738 -0.042 0.000 1.114 354 Q HN 0.132 nan 8.270 nan 0.000 0.514 355 M N 0.805 120.341 119.600 -0.106 0.000 2.753 355 M HA 0.341 4.821 4.480 0.000 0.000 0.299 355 M C 0.329 176.478 176.300 -0.252 0.000 1.219 355 M CA -0.135 55.047 55.300 -0.196 0.000 0.900 355 M CB 2.045 34.468 32.600 -0.295 0.000 1.628 355 M HN 0.140 nan 8.290 nan 0.000 0.502 356 T N -3.270 111.095 114.554 -0.315 0.000 3.016 356 T HA 0.462 4.812 4.350 0.000 0.000 0.271 356 T C 0.236 174.703 174.700 -0.388 0.000 0.968 356 T CA 0.088 62.025 62.100 -0.272 0.000 0.891 356 T CB 0.335 69.112 68.868 -0.152 0.000 1.149 356 T HN 0.851 nan 8.240 nan 0.000 0.524 357 G N 0.143 108.591 108.800 -0.588 0.000 2.649 357 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 357 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 357 G C -1.388 173.003 174.900 -0.847 0.000 1.426 357 G CA -0.910 43.852 45.100 -0.564 0.000 0.794 357 G HN 0.096 nan 8.290 nan 0.000 0.483 358 F N 1.085 121.030 119.950 -0.009 0.000 2.841 358 F HA 0.539 5.066 4.527 0.000 0.000 0.358 358 F C 1.271 177.051 175.800 -0.033 0.000 1.261 358 F CA 0.022 57.933 58.000 -0.148 0.000 1.233 358 F CB 0.834 39.557 39.000 -0.462 0.000 1.008 358 F HN 1.141 nan 8.300 nan 0.000 0.507 359 G N 0.854 109.730 108.800 0.126 0.000 2.645 359 G HA2 -0.010 3.950 3.960 0.000 0.000 0.239 359 G HA3 -0.010 3.950 3.960 0.000 0.000 0.239 359 G C 0.824 175.963 174.900 0.398 0.000 1.331 359 G CA -0.195 45.013 45.100 0.179 0.000 0.890 359 G HN 0.785 nan 8.290 nan 0.000 0.572 360 G N -0.848 108.290 108.800 0.564 0.000 3.443 360 G HA2 0.702 4.662 3.960 0.000 0.000 0.252 360 G HA3 0.702 4.662 3.960 0.000 0.000 0.252 360 G C 0.419 175.750 174.900 0.719 0.000 1.015 360 G CA 1.355 46.834 45.100 0.633 0.000 0.891 360 G HN 1.943 nan 8.290 nan 0.000 0.510 361 A N 0.512 123.733 122.820 0.668 0.000 2.328 361 A HA 0.722 5.042 4.320 0.000 0.000 0.284 361 A C -0.784 177.122 177.584 0.536 0.000 1.160 361 A CA -0.275 52.063 52.037 0.502 0.000 0.818 361 A CB 1.353 20.591 19.000 0.396 0.000 1.087 361 A HN 0.399 nan 8.150 nan 0.000 0.504 362 V N 2.492 122.695 119.914 0.481 0.000 2.525 362 V HA 0.438 4.558 4.120 0.000 0.000 0.299 362 V C -0.008 176.364 176.094 0.463 0.000 1.034 362 V CA -0.432 62.192 62.300 0.541 0.000 0.863 362 V CB 1.907 34.114 31.823 0.639 0.000 0.999 362 V HN 0.911 nan 8.190 nan 0.000 0.423 363 S N 5.004 120.963 115.700 0.431 0.000 2.549 363 S HA 0.945 5.415 4.470 0.000 0.000 0.297 363 S C -0.822 174.140 174.600 0.603 0.000 1.115 363 S CA -0.470 57.900 58.200 0.284 0.000 1.059 363 S CB 1.292 64.533 63.200 0.069 0.000 1.046 363 S HN 0.721 nan 8.310 nan 0.000 0.506 364 F N -0.879 119.297 119.950 0.376 0.000 2.672 364 F HA 0.518 5.045 4.527 0.000 0.000 0.311 364 F C -0.963 175.017 175.800 0.300 0.000 1.113 364 F CA -1.079 57.146 58.000 0.376 0.000 0.996 364 F CB 0.803 39.946 39.000 0.237 0.000 1.286 364 F HN 0.386 nan 8.300 nan 0.000 0.441 365 E N 2.539 123.024 120.200 0.476 0.000 2.283 365 E HA 0.543 4.893 4.350 0.000 0.000 0.278 365 E C -0.911 175.864 176.600 0.291 0.000 1.027 365 E CA -1.095 55.492 56.400 0.312 0.000 0.843 365 E CB 2.654 32.541 29.700 0.312 0.000 1.062 365 E HN 0.472 nan 8.360 nan 0.000 0.401 366 V N 2.036 122.069 119.914 0.197 0.000 2.539 366 V HA 0.003 4.123 4.120 0.000 0.000 0.292 366 V C 0.175 176.325 176.094 0.093 0.000 1.045 366 V CA -0.589 61.787 62.300 0.128 0.000 0.945 366 V CB 1.555 33.414 31.823 0.060 0.000 0.993 366 V HN 0.671 nan 8.190 nan 0.000 0.464 367 D N 2.979 123.417 120.400 0.063 0.000 2.597 367 D HA 0.447 5.087 4.640 0.000 0.000 0.228 367 D C 0.373 176.704 176.300 0.052 0.000 1.120 367 D CA 1.082 55.117 54.000 0.058 0.000 1.083 367 D CB -0.420 40.409 40.800 0.048 0.000 1.116 367 D HN 0.810 nan 8.370 nan 0.000 0.487 368 G N 1.579 110.416 108.800 0.062 0.000 2.500 368 G HA2 0.322 4.282 3.960 0.000 0.000 0.299 368 G HA3 0.322 4.282 3.960 0.000 0.000 0.299 368 G C -1.341 173.601 174.900 0.069 0.000 1.242 368 G CA -0.399 44.738 45.100 0.061 0.000 0.859 368 G HN 0.331 nan 8.290 nan 0.000 0.481 369 D N -1.198 119.245 120.400 0.071 0.000 2.712 369 D HA 0.376 5.016 4.640 0.000 0.000 0.252 369 D C 1.463 177.814 176.300 0.085 0.000 1.123 369 D CA -0.747 53.299 54.000 0.076 0.000 1.109 369 D CB 0.653 41.494 40.800 0.069 0.000 1.313 369 D HN 0.344 nan 8.370 nan 0.000 0.629 370 L N -0.270 121.010 121.223 0.094 0.000 1.952 370 L HA -0.210 4.130 4.340 0.000 0.000 0.231 370 L C 2.324 179.240 176.870 0.076 0.000 1.088 370 L CA 1.654 56.555 54.840 0.101 0.000 0.802 370 L CB -0.915 41.227 42.059 0.139 0.000 0.903 370 L HN 0.433 nan 8.230 nan 0.000 0.439 371 L N -0.228 121.037 121.223 0.069 0.000 2.089 371 L HA -0.266 4.074 4.340 0.000 0.000 0.213 371 L C 2.589 179.496 176.870 0.061 0.000 1.079 371 L CA 2.235 57.107 54.840 0.053 0.000 0.758 371 L CB -1.794 40.295 42.059 0.051 0.000 0.891 371 L HN 0.441 nan 8.230 nan 0.000 0.433 372 T N -1.166 113.431 114.554 0.072 0.000 2.668 372 T HA -0.146 4.204 4.350 0.000 0.000 0.262 372 T C 1.860 176.632 174.700 0.119 0.000 1.045 372 T CA 1.848 63.998 62.100 0.084 0.000 1.152 372 T CB -0.234 68.679 68.868 0.075 0.000 0.864 372 T HN 0.324 nan 8.240 nan 0.000 0.419 373 T N 2.215 116.842 114.554 0.122 0.000 2.665 373 T HA -0.149 4.201 4.350 0.000 0.000 0.268 373 T C 2.328 177.141 174.700 0.188 0.000 1.035 373 T CA 1.368 63.573 62.100 0.175 0.000 1.151 373 T CB -0.668 68.281 68.868 0.134 0.000 0.862 373 T HN 0.434 nan 8.240 nan 0.000 0.438 374 A N 1.547 124.426 122.820 0.098 0.000 1.892 374 A HA -0.197 4.123 4.320 0.000 0.000 0.218 374 A C 2.211 179.827 177.584 0.053 0.000 1.188 374 A CA 2.229 54.291 52.037 0.041 0.000 0.631 374 A CB -0.670 18.331 19.000 0.000 0.000 0.822 374 A HN 0.517 nan 8.150 nan 0.000 0.447 375 K N -1.571 118.878 120.400 0.082 0.000 2.113 375 K HA -0.213 4.107 4.320 0.000 0.000 0.208 375 K C 1.750 178.432 176.600 0.136 0.000 1.047 375 K CA 1.777 58.115 56.287 0.085 0.000 0.928 375 K CB -0.345 32.210 32.500 0.092 0.000 0.716 375 K HN 0.440 nan 8.250 nan 0.000 0.446 376 F N 1.615 121.583 119.950 0.030 0.000 2.000 376 F HA -0.242 4.285 4.527 0.000 0.000 0.295 376 F C 2.060 177.884 175.800 0.041 0.000 1.159 376 F CA 1.934 59.962 58.000 0.047 0.000 1.171 376 F CB -1.209 37.836 39.000 0.075 0.000 0.971 376 F HN -0.067 nan 8.300 nan 0.000 0.479 377 V N -0.119 119.549 119.914 -0.409 0.000 2.317 377 V HA -0.332 3.788 4.120 0.000 0.000 0.251 377 V C 2.015 177.928 176.094 -0.302 0.000 1.065 377 V CA 2.607 64.591 62.300 -0.527 0.000 1.049 377 V CB -1.292 30.364 31.823 -0.279 0.000 0.651 377 V HN 0.393 nan 8.190 nan 0.000 0.450 378 D N 1.065 121.371 120.400 -0.157 0.000 2.221 378 D HA -0.045 4.595 4.640 0.000 0.000 0.204 378 D C 2.201 178.445 176.300 -0.094 0.000 0.982 378 D CA 1.834 55.773 54.000 -0.103 0.000 0.857 378 D CB -0.372 40.397 40.800 -0.051 0.000 0.934 378 D HN 0.681 nan 8.370 nan 0.000 0.475 379 A N 0.108 122.874 122.820 -0.089 0.000 2.016 379 A HA 0.036 4.356 4.320 0.000 0.000 0.217 379 A C 1.145 178.681 177.584 -0.079 0.000 1.162 379 A CA 0.079 52.089 52.037 -0.046 0.000 0.662 379 A CB -0.426 18.595 19.000 0.034 0.000 0.812 379 A HN 0.181 nan 8.150 nan 0.000 0.450 380 L N 0.382 121.503 121.223 -0.169 0.000 2.559 380 L HA -0.022 4.318 4.340 0.000 0.000 0.282 380 L C 1.289 178.092 176.870 -0.112 0.000 1.232 380 L CA -0.041 54.713 54.840 -0.143 0.000 0.885 380 L CB 0.374 42.299 42.059 -0.223 0.000 1.131 380 L HN 0.283 nan 8.230 nan 0.000 0.498 381 K N 3.015 123.368 120.400 -0.078 0.000 2.365 381 K HA 0.196 4.516 4.320 0.000 0.000 0.195 381 K C 1.546 178.067 176.600 -0.132 0.000 1.079 381 K CA 0.566 56.798 56.287 -0.093 0.000 0.979 381 K CB 0.552 33.017 32.500 -0.058 0.000 0.929 381 K HN 0.540 nan 8.250 nan 0.000 0.523 382 I N 2.236 122.746 120.570 -0.100 0.000 2.385 382 I HA -0.020 4.150 4.170 0.000 0.000 0.244 382 I C -1.490 174.492 176.117 -0.224 0.000 1.089 382 I CA -0.249 60.976 61.300 -0.126 0.000 1.410 382 I CB -0.820 37.173 38.000 -0.011 0.000 1.117 382 I HN -0.018 nan 8.210 nan 0.000 0.429 383 P HA -0.036 nan 4.420 nan 0.000 0.272 383 P C -1.363 175.763 177.300 -0.290 0.000 1.223 383 P CA 0.445 63.404 63.100 -0.235 0.000 0.784 383 P CB 0.290 31.755 31.700 -0.392 0.000 0.923 384 Y N 0.466 120.669 120.300 -0.163 0.000 2.308 384 Y HA 0.297 4.847 4.550 0.000 0.000 0.329 384 Y C 1.141 176.935 175.900 -0.176 0.000 1.111 384 Y CA -0.374 57.643 58.100 -0.139 0.000 1.179 384 Y CB 0.698 39.093 38.460 -0.107 0.000 1.201 384 Y HN 0.150 nan 8.280 nan 0.000 0.483 385 I N 4.154 124.728 120.570 0.008 0.000 2.329 385 I HA 0.441 4.611 4.170 0.000 0.000 0.295 385 I C 0.093 176.183 176.117 -0.044 0.000 1.109 385 I CA 0.227 61.486 61.300 -0.069 0.000 1.297 385 I CB -0.539 37.410 38.000 -0.084 0.000 1.433 385 I HN 0.687 nan 8.210 nan 0.000 0.509 386 A N 7.685 130.469 122.820 -0.061 0.000 2.566 386 A HA 0.758 5.078 4.320 0.000 0.000 0.290 386 A C -2.857 174.693 177.584 -0.056 0.000 1.071 386 A CA -1.059 50.943 52.037 -0.059 0.000 0.658 386 A CB 1.107 20.066 19.000 -0.069 0.000 1.285 386 A HN 0.318 nan 8.150 nan 0.000 0.427 387 P HA 0.476 nan 4.420 nan 0.000 0.306 387 P C 0.484 177.755 177.300 -0.047 0.000 1.301 387 P CA 0.936 64.021 63.100 -0.024 0.000 0.744 387 P CB 0.309 31.995 31.700 -0.024 0.000 1.400 388 S N -2.314 113.349 115.700 -0.062 0.000 3.769 388 S HA -0.012 4.459 4.470 0.000 0.000 0.656 388 S C -0.903 173.653 174.600 -0.074 0.000 1.960 388 S CA 0.708 58.775 58.200 -0.221 0.000 2.104 388 S CB -1.415 61.624 63.200 -0.270 0.000 0.328 388 S HN 0.647 nan 8.310 nan 0.000 1.640 389 F N -2.578 117.203 119.950 -0.281 0.000 2.843 389 F HA 0.611 5.138 4.527 0.000 0.000 0.323 389 F C 0.708 176.190 175.800 -0.530 0.000 1.142 389 F CA 0.005 57.821 58.000 -0.306 0.000 0.925 389 F CB 0.712 39.570 39.000 -0.237 0.000 1.277 389 F HN 1.780 nan 8.300 nan 0.000 0.446 390 G N -0.330 108.295 108.800 -0.292 0.000 2.201 390 G HA2 0.240 4.200 3.960 0.000 0.000 0.212 390 G HA3 0.240 4.200 3.960 0.000 0.000 0.212 390 G C 0.323 175.058 174.900 -0.274 0.000 0.994 390 G CA -0.047 44.603 45.100 -0.751 0.000 0.644 390 G HN 1.774 nan 8.290 nan 0.000 0.508 391 G N -1.066 107.626 108.800 -0.181 0.000 2.504 391 G HA2 0.449 4.409 3.960 0.000 0.000 0.288 391 G HA3 0.449 4.409 3.960 0.000 0.000 0.288 391 G C 1.345 176.214 174.900 -0.051 0.000 1.182 391 G CA 0.431 45.457 45.100 -0.123 0.000 0.894 391 G HN 0.665 nan 8.290 nan 0.000 0.521 392 C N -0.320 118.912 119.300 -0.114 0.000 2.401 392 C HA -0.048 4.412 4.460 0.000 0.000 0.276 392 C C 1.351 176.363 174.990 0.037 0.000 1.233 392 C CA 0.587 59.574 59.018 -0.052 0.000 1.753 392 C CB -0.999 26.661 27.740 -0.133 0.000 2.029 392 C HN 0.679 nan 8.230 nan 0.000 0.478 393 E N 1.138 121.362 120.200 0.041 0.000 2.360 393 E HA 0.225 4.575 4.350 0.000 0.000 0.269 393 E C 0.129 176.802 176.600 0.121 0.000 1.022 393 E CA 0.208 56.681 56.400 0.122 0.000 0.887 393 E CB 0.430 30.236 29.700 0.176 0.000 0.990 393 E HN 0.218 nan 8.360 nan 0.000 0.426 394 S N 1.860 117.639 115.700 0.132 0.000 2.584 394 S HA 0.463 4.933 4.470 0.000 0.000 0.273 394 S C -0.083 174.500 174.600 -0.028 0.000 1.311 394 S CA -0.414 57.838 58.200 0.087 0.000 1.034 394 S CB 0.225 63.525 63.200 0.167 0.000 0.939 394 S HN 0.303 nan 8.310 nan 0.000 0.513 395 I N 2.474 122.935 120.570 -0.182 0.000 2.769 395 I HA 0.544 4.714 4.170 0.000 0.000 0.298 395 I C -0.958 174.852 176.117 -0.512 0.000 1.128 395 I CA -0.903 60.257 61.300 -0.233 0.000 1.031 395 I CB 2.197 40.140 38.000 -0.095 0.000 1.235 395 I HN 0.332 nan 8.210 nan 0.000 0.423 396 V N 0.957 120.599 119.914 -0.453 0.000 3.007 396 V HA 0.850 4.970 4.120 0.000 0.000 0.311 396 V C -1.455 174.482 176.094 -0.261 0.000 1.120 396 V CA -0.521 61.482 62.300 -0.495 0.000 0.980 396 V CB 2.153 33.612 31.823 -0.607 0.000 1.033 396 V HN 0.871 nan 8.190 nan 0.000 0.429 397 D N 1.499 121.777 120.400 -0.204 0.000 2.648 397 D HA 0.229 4.869 4.640 0.000 0.000 0.244 397 D C -1.323 174.918 176.300 -0.099 0.000 1.244 397 D CA -0.551 53.374 54.000 -0.124 0.000 0.772 397 D CB 2.449 43.204 40.800 -0.075 0.000 1.379 397 D HN 0.599 nan 8.370 nan 0.000 0.428 398 Q N 1.102 120.864 119.800 -0.063 0.000 2.636 398 Q HA 0.298 4.638 4.340 0.000 0.000 0.233 398 Q C -1.796 174.216 176.000 0.022 0.000 1.143 398 Q CA -1.986 53.798 55.803 -0.032 0.000 0.969 398 Q CB 1.298 30.021 28.738 -0.024 0.000 1.185 398 Q HN 0.179 nan 8.270 nan 0.000 0.546 399 P HA -0.370 nan 4.420 nan 0.000 0.226 399 P C 0.860 178.301 177.300 0.234 0.000 1.154 399 P CA 2.177 65.350 63.100 0.123 0.000 0.901 399 P CB 0.229 31.947 31.700 0.030 0.000 0.788 400 A N -1.411 121.499 122.820 0.150 0.000 1.903 400 A HA -0.237 4.083 4.320 0.000 0.000 0.219 400 A C 2.202 180.014 177.584 0.380 0.000 1.191 400 A CA 2.379 54.550 52.037 0.225 0.000 0.638 400 A CB -1.524 17.588 19.000 0.187 0.000 0.823 400 A HN 0.222 nan 8.150 nan 0.000 0.451 401 I N -2.560 118.160 120.570 0.250 0.000 2.556 401 I HA -0.071 4.099 4.170 0.000 0.000 0.251 401 I C 2.454 178.645 176.117 0.123 0.000 1.105 401 I CA 0.933 62.330 61.300 0.160 0.000 1.436 401 I CB -0.312 37.567 38.000 -0.201 0.000 1.139 401 I HN 0.222 nan 8.210 nan 0.000 0.438 402 M N 0.918 120.561 119.600 0.071 0.000 2.108 402 M HA -0.187 4.293 4.480 0.000 0.000 0.257 402 M C 1.419 177.769 176.300 0.083 0.000 1.071 402 M CA 1.801 57.132 55.300 0.052 0.000 1.093 402 M CB -0.587 32.034 32.600 0.035 0.000 1.345 402 M HN 0.217 nan 8.290 nan 0.000 0.403 403 S N -2.862 112.921 115.700 0.140 0.000 3.082 403 S HA 0.269 4.739 4.470 0.000 0.000 0.253 403 S C -0.163 174.325 174.600 -0.186 0.000 0.961 403 S CA -0.518 57.681 58.200 -0.003 0.000 1.129 403 S CB -0.047 63.128 63.200 -0.042 0.000 1.083 403 S HN 0.476 nan 8.310 nan 0.000 0.605 404 Y N -1.224 119.163 120.300 0.145 0.000 2.926 404 Y HA 0.288 4.838 4.550 0.000 0.000 0.279 404 Y C 0.920 176.926 175.900 0.177 0.000 1.035 404 Y CA -1.061 57.118 58.100 0.132 0.000 1.268 404 Y CB 0.121 38.648 38.460 0.112 0.000 1.392 404 Y HN 0.501 nan 8.280 nan 0.000 0.585 405 W N 3.005 124.379 121.300 0.124 0.000 2.611 405 W HA -0.140 4.520 4.660 0.000 0.000 0.251 405 W C 1.079 177.635 176.519 0.062 0.000 1.265 405 W CA 1.947 59.341 57.345 0.083 0.000 1.295 405 W CB 0.252 29.743 29.460 0.052 0.000 1.129 405 W HN 0.351 nan 8.180 nan 0.000 0.630 406 D N 0.369 120.828 120.400 0.099 0.000 2.363 406 D HA -0.071 4.569 4.640 0.000 0.000 0.226 406 D C 0.712 176.980 176.300 -0.053 0.000 1.020 406 D CA 0.567 54.568 54.000 0.003 0.000 0.892 406 D CB -0.386 40.431 40.800 0.028 0.000 0.900 406 D HN 0.162 nan 8.370 nan 0.000 0.531 407 L N 0.637 121.831 121.223 -0.048 0.000 2.304 407 L HA 0.290 4.630 4.340 0.000 0.000 0.268 407 L C 0.685 177.469 176.870 -0.143 0.000 1.010 407 L CA -1.153 53.661 54.840 -0.043 0.000 0.813 407 L CB 1.807 43.911 42.059 0.075 0.000 1.315 407 L HN -0.080 nan 8.230 nan 0.000 0.445 408 S N -0.636 115.000 115.700 -0.105 0.000 2.601 408 S HA 0.069 4.539 4.470 0.000 0.000 0.271 408 S C 0.603 175.139 174.600 -0.105 0.000 1.305 408 S CA -0.452 57.669 58.200 -0.132 0.000 1.022 408 S CB 1.531 64.678 63.200 -0.087 0.000 0.940 408 S HN 0.697 nan 8.310 nan 0.000 0.525 409 Q N 2.267 121.997 119.800 -0.116 0.000 2.173 409 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 409 Q C 1.802 177.777 176.000 -0.042 0.000 0.989 409 Q CA 2.647 58.410 55.803 -0.067 0.000 0.872 409 Q CB -0.634 28.075 28.738 -0.049 0.000 0.909 409 Q HN 0.902 nan 8.270 nan 0.000 0.420 410 S N 0.083 115.755 115.700 -0.046 0.000 2.345 410 S HA -0.095 4.375 4.470 0.000 0.000 0.219 410 S C 1.512 176.085 174.600 -0.045 0.000 1.031 410 S CA 0.929 59.104 58.200 -0.041 0.000 0.984 410 S CB -0.524 62.653 63.200 -0.039 0.000 0.874 410 S HN 0.389 nan 8.310 nan 0.000 0.451 411 D N 1.260 121.637 120.400 -0.038 0.000 2.265 411 D HA -0.005 4.635 4.640 0.000 0.000 0.208 411 D C 2.094 178.392 176.300 -0.003 0.000 0.977 411 D CA 0.604 54.590 54.000 -0.023 0.000 0.871 411 D CB -0.186 40.614 40.800 0.000 0.000 0.925 411 D HN 0.354 nan 8.370 nan 0.000 0.485 412 R N 0.334 120.828 120.500 -0.009 0.000 2.057 412 R HA 0.033 4.373 4.340 0.000 0.000 0.229 412 R C 2.165 178.439 176.300 -0.044 0.000 1.136 412 R CA 1.063 57.156 56.100 -0.012 0.000 0.952 412 R CB -0.284 30.010 30.300 -0.009 0.000 0.848 412 R HN 0.049 nan 8.270 nan 0.000 0.430 413 A N 1.237 124.033 122.820 -0.040 0.000 2.178 413 A HA -0.164 4.156 4.320 0.000 0.000 0.218 413 A C 1.841 179.375 177.584 -0.084 0.000 1.157 413 A CA 1.132 53.145 52.037 -0.040 0.000 0.689 413 A CB -0.326 18.656 19.000 -0.031 0.000 0.787 413 A HN 0.223 nan 8.150 nan 0.000 0.465 414 K N -2.007 118.314 120.400 -0.132 0.000 2.360 414 K HA -0.135 4.185 4.320 0.000 0.000 0.201 414 K C -0.522 175.759 176.600 -0.532 0.000 1.046 414 K CA 0.981 57.084 56.287 -0.306 0.000 0.940 414 K CB -0.125 32.189 32.500 -0.309 0.000 0.748 414 K HN 0.581 nan 8.250 nan 0.000 0.465 415 Y N -0.723 119.564 120.300 -0.023 0.000 2.624 415 Y HA 0.214 4.764 4.550 0.000 0.000 0.302 415 Y C 0.789 176.707 175.900 0.029 0.000 0.939 415 Y CA -0.368 57.731 58.100 -0.003 0.000 1.116 415 Y CB 0.942 39.402 38.460 -0.000 0.000 1.173 415 Y HN 0.144 nan 8.280 nan 0.000 0.631 416 G N 0.347 109.221 108.800 0.124 0.000 2.413 416 G HA2 -0.354 3.606 3.960 0.000 0.000 0.259 416 G HA3 -0.354 3.606 3.960 0.000 0.000 0.259 416 G C 0.405 175.442 174.900 0.227 0.000 1.003 416 G CA 0.493 45.673 45.100 0.134 0.000 0.629 416 G HN 0.296 nan 8.290 nan 0.000 0.548 417 I N 2.129 122.749 120.570 0.083 0.000 2.818 417 I HA 0.121 4.291 4.170 0.000 0.000 0.285 417 I C 0.959 177.074 176.117 -0.004 0.000 1.160 417 I CA 0.662 61.920 61.300 -0.069 0.000 1.370 417 I CB -0.553 37.208 38.000 -0.397 0.000 1.440 417 I HN 0.140 nan 8.210 nan 0.000 0.555 418 M N 4.955 124.585 119.600 0.051 0.000 2.573 418 M HA 0.240 4.720 4.480 0.000 0.000 0.309 418 M C 0.990 177.333 176.300 0.071 0.000 1.202 418 M CA -0.522 54.818 55.300 0.067 0.000 0.975 418 M CB 1.065 33.724 32.600 0.099 0.000 1.600 418 M HN 0.307 nan 8.290 nan 0.000 0.479 419 D N 0.453 120.906 120.400 0.088 0.000 2.348 419 D HA -0.048 4.592 4.640 0.000 0.000 0.216 419 D C 1.170 177.526 176.300 0.093 0.000 0.970 419 D CA 0.953 55.018 54.000 0.108 0.000 0.889 419 D CB -0.129 40.745 40.800 0.123 0.000 0.912 419 D HN 0.610 nan 8.370 nan 0.000 0.524 420 N N 0.158 118.913 118.700 0.092 0.000 2.336 420 N HA -0.011 4.729 4.740 0.000 0.000 0.177 420 N C 0.499 176.055 175.510 0.076 0.000 1.018 420 N CA -0.308 52.800 53.050 0.097 0.000 0.878 420 N CB 0.009 38.566 38.487 0.118 0.000 0.997 420 N HN -0.009 nan 8.380 nan 0.000 0.433 421 L N 2.305 123.569 121.223 0.068 0.000 2.678 421 L HA -0.015 4.325 4.340 0.000 0.000 0.285 421 L C -0.724 176.092 176.870 -0.090 0.000 1.233 421 L CA 0.519 55.363 54.840 0.008 0.000 0.920 421 L CB -0.000 42.045 42.059 -0.022 0.000 1.176 421 L HN -0.097 nan 8.230 nan 0.000 0.495 422 V N 6.841 126.609 119.914 -0.243 0.000 2.588 422 V HA 0.535 4.655 4.120 0.000 0.000 0.304 422 V C 0.009 175.846 176.094 -0.428 0.000 1.042 422 V CA -0.838 61.244 62.300 -0.363 0.000 0.877 422 V CB 1.952 33.457 31.823 -0.530 0.000 0.996 422 V HN 0.729 nan 8.190 nan 0.000 0.425 423 R N 3.455 123.805 120.500 -0.249 0.000 2.275 423 R HA 0.408 4.748 4.340 0.000 0.000 0.326 423 R C -1.780 174.454 176.300 -0.110 0.000 0.973 423 R CA -0.455 55.555 56.100 -0.151 0.000 0.854 423 R CB 0.963 31.191 30.300 -0.120 0.000 1.156 423 R HN 0.576 nan 8.270 nan 0.000 0.487 424 F N 2.296 122.160 119.950 -0.143 0.000 2.385 424 F HA 0.196 4.723 4.527 0.000 0.000 0.360 424 F C 0.264 175.877 175.800 -0.311 0.000 1.122 424 F CA -0.235 57.611 58.000 -0.256 0.000 1.090 424 F CB 1.615 40.428 39.000 -0.313 0.000 1.150 424 F HN 0.270 nan 8.300 nan 0.000 0.472 425 S N 7.298 122.922 115.700 -0.126 0.000 2.543 425 S HA 0.375 4.845 4.470 0.000 0.000 0.299 425 S C -0.464 174.238 174.600 0.170 0.000 1.125 425 S CA -0.558 57.697 58.200 0.092 0.000 1.098 425 S CB -0.807 62.459 63.200 0.110 0.000 1.063 425 S HN 0.375 nan 8.310 nan 0.000 0.493 426 F N 3.269 123.542 119.950 0.538 0.000 2.608 426 F HA 0.297 4.824 4.527 0.000 0.000 0.380 426 F C 1.660 177.651 175.800 0.318 0.000 1.083 426 F CA 0.703 58.986 58.000 0.471 0.000 1.266 426 F CB 0.188 39.383 39.000 0.324 0.000 1.076 426 F HN 0.632 nan 8.300 nan 0.000 0.574 427 G N 1.670 110.721 108.800 0.419 0.000 2.935 427 G HA2 0.231 4.191 3.960 0.000 0.000 0.157 427 G HA3 0.231 4.191 3.960 0.000 0.000 0.157 427 G C 0.480 175.528 174.900 0.246 0.000 1.712 427 G CA -0.149 45.109 45.100 0.263 0.000 1.071 427 G HN 0.470 nan 8.290 nan 0.000 0.539 428 V N 0.149 120.164 119.914 0.168 0.000 3.398 428 V HA 0.197 4.317 4.120 0.000 0.000 0.298 428 V C 0.332 176.498 176.094 0.120 0.000 1.496 428 V CA 0.118 62.497 62.300 0.133 0.000 1.044 428 V CB 0.163 32.031 31.823 0.075 0.000 0.880 428 V HN 0.543 nan 8.190 nan 0.000 0.443 429 E N 0.993 121.272 120.200 0.131 0.000 2.461 429 E HA 0.011 4.361 4.350 0.000 0.000 0.263 429 E C -0.043 176.626 176.600 0.115 0.000 1.143 429 E CA 0.256 56.721 56.400 0.108 0.000 0.994 429 E CB 0.212 29.977 29.700 0.107 0.000 0.973 429 E HN 0.295 nan 8.360 nan 0.000 0.457 430 D N -0.058 120.396 120.400 0.090 0.000 2.472 430 D HA -0.064 4.576 4.640 0.000 0.000 0.237 430 D C 0.188 176.562 176.300 0.123 0.000 1.141 430 D CA 0.172 54.234 54.000 0.103 0.000 0.875 430 D CB 0.350 41.194 40.800 0.074 0.000 1.192 430 D HN 0.364 nan 8.370 nan 0.000 0.450 431 F N 2.969 122.919 119.950 -0.000 0.000 2.025 431 F HA -0.257 4.270 4.527 0.000 0.000 0.297 431 F C 1.870 177.656 175.800 -0.023 0.000 1.132 431 F CA 1.747 59.729 58.000 -0.031 0.000 1.191 431 F CB -0.266 38.698 39.000 -0.059 0.000 0.963 431 F HN 0.436 nan 8.300 nan 0.000 0.481 432 D N 0.480 120.886 120.400 0.010 0.000 2.157 432 D HA -0.244 4.396 4.640 0.000 0.000 0.191 432 D C 1.950 178.158 176.300 -0.153 0.000 1.004 432 D CA 1.905 55.842 54.000 -0.105 0.000 0.854 432 D CB -0.720 40.100 40.800 0.034 0.000 0.936 432 D HN 0.383 nan 8.370 nan 0.000 0.446 433 D N -0.003 120.356 120.400 -0.069 0.000 2.123 433 D HA -0.107 4.533 4.640 0.000 0.000 0.196 433 D C 2.423 178.679 176.300 -0.073 0.000 0.992 433 D CA 0.449 54.421 54.000 -0.047 0.000 0.833 433 D CB -0.298 40.501 40.800 -0.001 0.000 0.954 433 D HN 0.237 nan 8.370 nan 0.000 0.455 434 L N 0.603 121.763 121.223 -0.106 0.000 2.005 434 L HA -0.147 4.193 4.340 0.000 0.000 0.207 434 L C 2.530 179.286 176.870 -0.191 0.000 1.072 434 L CA 1.176 55.968 54.840 -0.081 0.000 0.744 434 L CB -0.408 41.635 42.059 -0.026 0.000 0.895 434 L HN -0.034 nan 8.230 nan 0.000 0.433 435 K N 0.445 120.575 120.400 -0.450 0.000 2.015 435 K HA -0.293 4.027 4.320 0.000 0.000 0.216 435 K C 2.110 178.585 176.600 -0.210 0.000 1.052 435 K CA 1.898 57.915 56.287 -0.451 0.000 0.937 435 K CB -0.287 31.776 32.500 -0.728 0.000 0.719 435 K HN 0.274 nan 8.250 nan 0.000 0.446 436 A N 1.327 124.047 122.820 -0.168 0.000 1.927 436 A HA -0.283 4.038 4.320 0.000 0.000 0.220 436 A C 1.917 179.480 177.584 -0.035 0.000 1.185 436 A CA 2.365 54.356 52.037 -0.078 0.000 0.639 436 A CB -1.000 17.965 19.000 -0.059 0.000 0.820 436 A HN 0.652 nan 8.150 nan 0.000 0.451 437 D N -0.196 120.186 120.400 -0.030 0.000 2.081 437 D HA -0.143 4.497 4.640 0.000 0.000 0.194 437 D C 1.850 178.184 176.300 0.056 0.000 0.986 437 D CA 1.615 55.625 54.000 0.015 0.000 0.837 437 D CB -0.338 40.481 40.800 0.032 0.000 0.985 437 D HN 0.430 nan 8.370 nan 0.000 0.448 438 I N 0.248 120.854 120.570 0.060 0.000 2.091 438 I HA -0.359 3.811 4.170 0.000 0.000 0.240 438 I C 2.590 178.786 176.117 0.131 0.000 1.046 438 I CA 1.088 62.471 61.300 0.138 0.000 1.306 438 I CB -0.520 37.486 38.000 0.009 0.000 1.018 438 I HN 0.158 nan 8.210 nan 0.000 0.404 439 L N 0.079 121.318 121.223 0.025 0.000 1.970 439 L HA -0.282 4.059 4.340 0.000 0.000 0.212 439 L C 2.793 179.707 176.870 0.075 0.000 1.071 439 L CA 1.698 56.556 54.840 0.030 0.000 0.751 439 L CB -1.016 41.053 42.059 0.017 0.000 0.889 439 L HN 0.421 nan 8.230 nan 0.000 0.432 440 Q N 0.755 120.593 119.800 0.063 0.000 2.096 440 Q HA -0.307 4.033 4.340 0.000 0.000 0.208 440 Q C 2.114 178.177 176.000 0.105 0.000 0.993 440 Q CA 2.577 58.420 55.803 0.067 0.000 0.862 440 Q CB -0.179 28.584 28.738 0.042 0.000 0.915 440 Q HN 0.528 nan 8.270 nan 0.000 0.416 441 A N 1.406 124.323 122.820 0.162 0.000 1.841 441 A HA -0.111 4.209 4.320 0.000 0.000 0.214 441 A C 2.346 180.108 177.584 0.298 0.000 1.195 441 A CA 1.298 53.484 52.037 0.247 0.000 0.611 441 A CB -0.969 18.210 19.000 0.298 0.000 0.835 441 A HN 0.466 nan 8.150 nan 0.000 0.443 442 L N -0.535 120.847 121.223 0.266 0.000 2.357 442 L HA -0.284 4.056 4.340 0.000 0.000 0.220 442 L C 1.709 178.615 176.870 0.060 0.000 1.123 442 L CA 1.803 56.629 54.840 -0.024 0.000 0.782 442 L CB -0.658 41.201 42.059 -0.333 0.000 0.910 442 L HN 0.468 nan 8.230 nan 0.000 0.442 443 D N -1.378 119.085 120.400 0.105 0.000 2.213 443 D HA -0.119 4.521 4.640 0.000 0.000 0.205 443 D C 2.162 178.511 176.300 0.081 0.000 0.961 443 D CA 1.026 55.082 54.000 0.094 0.000 0.853 443 D CB 0.146 40.994 40.800 0.080 0.000 0.967 443 D HN 0.199 nan 8.370 nan 0.000 0.496 444 S N -0.278 115.478 115.700 0.093 0.000 2.571 444 S HA -0.069 4.401 4.470 0.000 0.000 0.245 444 S C 0.764 175.411 174.600 0.078 0.000 0.976 444 S CA 0.242 58.490 58.200 0.080 0.000 0.954 444 S CB -0.486 62.767 63.200 0.089 0.000 0.756 444 S HN 0.123 nan 8.310 nan 0.000 0.535 445 I N 0.000 120.618 120.570 0.080 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.340 61.300 0.067 0.000 1.566 445 I CB 0.000 38.035 38.000 0.058 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494