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_E 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 0.000 175.806 175.900 -0.157 0.000 1.272 50 Y CA 0.000 58.039 58.100 -0.102 0.000 1.940 50 Y CB 0.000 38.397 38.460 -0.105 0.000 1.050 51 A N 0.831 123.415 122.820 -0.394 0.000 2.282 51 A HA 0.555 4.875 4.320 -0.000 0.000 0.319 51 A C 0.944 178.269 177.584 -0.432 0.000 1.121 51 A CA 0.271 51.911 52.037 -0.660 0.000 0.836 51 A CB 0.708 19.021 19.000 -1.145 0.000 1.146 51 A HN 0.817 nan 8.150 nan 0.000 0.494 52 S N 0.382 115.840 115.700 -0.405 0.000 2.421 52 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 52 S C 1.417 175.944 174.600 -0.121 0.000 1.035 52 S CA 1.262 59.351 58.200 -0.185 0.000 0.953 52 S CB -0.687 62.464 63.200 -0.082 0.000 0.810 52 S HN 1.161 nan 8.310 nan 0.000 0.497 53 F N 1.621 121.539 119.950 -0.053 0.000 2.604 53 F HA 0.465 4.992 4.527 -0.000 0.000 0.298 53 F C 0.339 176.118 175.800 -0.036 0.000 1.131 53 F CA -0.572 57.401 58.000 -0.045 0.000 1.457 53 F CB -0.716 38.249 39.000 -0.058 0.000 1.095 53 F HN 0.043 nan 8.300 nan 0.000 0.574 54 L N 2.428 123.590 121.223 -0.102 0.000 2.283 54 L HA 0.333 4.673 4.340 -0.000 0.000 0.281 54 L C 0.590 177.452 176.870 -0.014 0.000 1.033 54 L CA -0.244 54.600 54.840 0.006 0.000 0.848 54 L CB 0.765 42.784 42.059 -0.066 0.000 1.226 54 L HN 0.140 nan 8.230 nan 0.000 0.429 55 N N 0.600 119.313 118.700 0.022 0.000 2.428 55 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 55 N C 0.885 176.396 175.510 0.001 0.000 1.028 55 N CA 0.142 53.196 53.050 0.007 0.000 0.877 55 N CB 0.346 38.843 38.487 0.016 0.000 1.064 55 N HN 0.497 nan 8.380 nan 0.000 0.434 56 S N 1.419 117.124 115.700 0.008 0.000 2.549 56 S HA 0.003 4.473 4.470 -0.000 0.000 0.283 56 S C 0.701 175.280 174.600 -0.034 0.000 1.320 56 S CA -0.457 57.740 58.200 -0.005 0.000 1.058 56 S CB 0.886 64.091 63.200 0.009 0.000 0.882 56 S HN 0.020 nan 8.310 nan 0.000 0.498 57 D N 4.545 124.915 120.400 -0.049 0.000 2.104 57 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 57 D C 2.107 178.305 176.300 -0.169 0.000 0.994 57 D CA 1.773 55.724 54.000 -0.082 0.000 0.830 57 D CB -0.960 39.799 40.800 -0.067 0.000 0.959 57 D HN 0.795 nan 8.370 nan 0.000 0.452 58 G N 0.157 108.801 108.800 -0.259 0.000 2.476 58 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 58 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 58 G C 1.896 176.476 174.900 -0.533 0.000 1.164 58 G CA 1.339 45.971 45.100 -0.780 0.000 0.768 58 G HN 0.255 nan 8.290 nan 0.000 0.560 59 S N -0.341 115.250 115.700 -0.182 0.000 2.368 59 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 59 S C 2.516 177.147 174.600 0.051 0.000 1.030 59 S CA 1.115 59.318 58.200 0.005 0.000 0.999 59 S CB -0.244 62.991 63.200 0.058 0.000 0.844 59 S HN 0.208 nan 8.310 nan 0.000 0.459 60 V N 2.064 121.968 119.914 -0.016 0.000 2.223 60 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 60 V C 2.672 178.731 176.094 -0.058 0.000 1.045 60 V CA 1.776 64.073 62.300 -0.006 0.000 1.000 60 V CB -1.345 30.454 31.823 -0.040 0.000 0.635 60 V HN 0.541 nan 8.190 nan 0.000 0.445 61 A N -0.397 122.351 122.820 -0.119 0.000 2.023 61 A HA -0.287 4.033 4.320 -0.000 0.000 0.223 61 A C 2.112 179.632 177.584 -0.108 0.000 1.180 61 A CA 2.578 54.539 52.037 -0.128 0.000 0.659 61 A CB -0.689 18.224 19.000 -0.146 0.000 0.817 61 A HN 0.583 nan 8.150 nan 0.000 0.466 62 I N -2.396 118.125 120.570 -0.083 0.000 2.188 62 I HA -0.140 4.030 4.170 -0.000 0.000 0.237 62 I C 1.876 177.889 176.117 -0.173 0.000 1.073 62 I CA 1.355 62.592 61.300 -0.105 0.000 1.359 62 I CB -0.374 37.601 38.000 -0.042 0.000 1.083 62 I HN 0.354 nan 8.210 nan 0.000 0.412 63 H N 0.639 119.718 119.070 0.016 0.000 2.526 63 H HA 0.390 4.946 4.556 -0.000 0.000 0.274 63 H C 0.566 175.912 175.328 0.030 0.000 0.999 63 H CA -0.121 55.970 56.048 0.073 0.000 1.157 63 H CB -0.137 29.728 29.762 0.172 0.000 1.407 63 H HN 0.210 nan 8.280 nan 0.000 0.568 64 A N 0.976 123.758 122.820 -0.064 0.000 2.522 64 A HA 0.405 4.725 4.320 -0.000 0.000 0.256 64 A C 1.427 178.681 177.584 -0.550 0.000 1.086 64 A CA 0.434 52.200 52.037 -0.451 0.000 0.763 64 A CB -0.725 18.076 19.000 -0.331 0.000 1.024 64 A HN 0.641 nan 8.150 nan 0.000 0.502 65 G N 2.042 110.176 108.800 -1.110 0.000 2.338 65 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.296 65 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.296 65 G C 0.192 175.045 174.900 -0.077 0.000 1.040 65 G CA 0.953 45.784 45.100 -0.450 0.000 1.004 65 G HN 0.938 nan 8.290 nan 0.000 0.509 66 E N -1.992 118.267 120.200 0.099 0.000 3.269 66 E HA 0.061 4.411 4.350 -0.000 0.000 0.272 66 E C 2.028 178.757 176.600 0.214 0.000 1.191 66 E CA -0.066 56.407 56.400 0.122 0.000 1.940 66 E CB -0.056 29.669 29.700 0.043 0.000 2.232 66 E HN 0.149 nan 8.360 nan 0.000 0.979 67 R N 1.653 122.341 120.500 0.313 0.000 2.133 67 R HA -0.068 4.272 4.340 -0.000 0.000 0.247 67 R C 1.944 178.383 176.300 0.232 0.000 1.151 67 R CA 1.573 57.867 56.100 0.324 0.000 0.971 67 R CB -0.366 30.189 30.300 0.426 0.000 0.866 67 R HN 0.184 nan 8.270 nan 0.000 0.447 68 L N -1.581 119.786 121.223 0.239 0.000 2.375 68 L HA 0.286 4.626 4.340 -0.000 0.000 0.215 68 L C 0.870 177.808 176.870 0.112 0.000 1.108 68 L CA 0.339 55.245 54.840 0.111 0.000 0.830 68 L CB 0.036 42.057 42.059 -0.064 0.000 0.959 68 L HN 0.450 nan 8.230 nan 0.000 0.457 69 G N -0.966 107.925 108.800 0.151 0.000 2.347 69 G HA2 0.170 4.130 3.960 -0.000 0.000 0.303 69 G HA3 0.170 4.130 3.960 -0.000 0.000 0.303 69 G C -0.459 174.507 174.900 0.110 0.000 1.481 69 G CA -0.677 44.488 45.100 0.108 0.000 0.914 69 G HN -0.137 nan 8.290 nan 0.000 0.638 70 R N -0.872 119.676 120.500 0.080 0.000 2.492 70 R HA 0.418 4.758 4.340 -0.000 0.000 0.219 70 R C 1.751 178.089 176.300 0.063 0.000 0.886 70 R CA 1.267 57.410 56.100 0.071 0.000 1.003 70 R CB 0.681 31.020 30.300 0.064 0.000 1.345 70 R HN 1.919 nan 8.270 nan 0.000 0.631 71 G N 1.145 109.976 108.800 0.051 0.000 2.213 71 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 71 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 71 G C 0.089 175.008 174.900 0.031 0.000 0.992 71 G CA 0.113 45.234 45.100 0.034 0.000 0.632 71 G HN 0.320 nan 8.290 nan 0.000 0.511 72 I N 2.288 122.885 120.570 0.044 0.000 2.782 72 I HA 0.487 4.657 4.170 -0.000 0.000 0.279 72 I C 0.438 176.579 176.117 0.039 0.000 1.247 72 I CA -0.911 60.415 61.300 0.042 0.000 1.062 72 I CB 0.671 38.705 38.000 0.057 0.000 1.421 72 I HN -0.041 nan 8.210 nan 0.000 0.558 73 V N 5.474 125.406 119.914 0.031 0.000 2.644 73 V HA 0.000 4.120 4.120 -0.000 0.000 0.303 73 V C 0.647 176.761 176.094 0.032 0.000 1.058 73 V CA 1.024 63.343 62.300 0.031 0.000 1.228 73 V CB -0.601 31.236 31.823 0.024 0.000 0.861 73 V HN 0.859 nan 8.190 nan 0.000 0.484 74 T N 0.165 114.740 114.554 0.035 0.000 3.012 74 T HA 0.357 4.707 4.350 -0.000 0.000 0.330 74 T C -0.204 174.518 174.700 0.035 0.000 1.321 74 T CA -0.466 61.654 62.100 0.033 0.000 1.067 74 T CB 1.800 70.689 68.868 0.035 0.000 1.235 74 T HN 0.658 nan 8.240 nan 0.000 0.479 75 D N 0.681 121.100 120.400 0.030 0.000 2.325 75 D HA 0.334 4.974 4.640 -0.000 0.000 0.234 75 D C 0.744 177.064 176.300 0.033 0.000 1.122 75 D CA -0.375 53.644 54.000 0.031 0.000 0.850 75 D CB -0.334 40.481 40.800 0.025 0.000 0.921 75 D HN 0.837 nan 8.370 nan 0.000 0.513 76 A N 0.084 122.926 122.820 0.036 0.000 2.302 76 A HA 0.486 4.806 4.320 -0.000 0.000 0.285 76 A C 1.174 178.786 177.584 0.046 0.000 1.105 76 A CA -0.675 51.384 52.037 0.037 0.000 0.816 76 A CB 0.580 19.600 19.000 0.034 0.000 1.067 76 A HN 0.091 nan 8.150 nan 0.000 0.489 77 I N 0.539 121.136 120.570 0.046 0.000 2.162 77 I HA -0.100 4.070 4.170 -0.000 0.000 0.238 77 I C 1.926 178.073 176.117 0.050 0.000 1.076 77 I CA 1.840 63.170 61.300 0.050 0.000 1.353 77 I CB -0.261 37.765 38.000 0.044 0.000 1.063 77 I HN 0.848 nan 8.210 nan 0.000 0.408 78 T N -1.848 112.743 114.554 0.062 0.000 2.754 78 T HA 0.145 4.495 4.350 -0.000 0.000 0.286 78 T C 0.293 175.059 174.700 0.111 0.000 0.997 78 T CA -0.576 61.580 62.100 0.094 0.000 0.982 78 T CB 0.685 69.657 68.868 0.173 0.000 1.027 78 T HN -0.000 nan 8.240 nan 0.000 0.529 79 T N 3.357 118.008 114.554 0.163 0.000 2.817 79 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 79 T C -2.407 172.393 174.700 0.168 0.000 0.964 79 T CA -0.811 61.377 62.100 0.147 0.000 1.085 79 T CB 0.743 69.685 68.868 0.124 0.000 0.921 79 T HN 0.533 nan 8.240 nan 0.000 0.502 80 P HA 0.258 nan 4.420 nan 0.000 0.282 80 P C -0.743 176.561 177.300 0.008 0.000 1.262 80 P CA -0.524 62.589 63.100 0.021 0.000 0.773 80 P CB 0.415 32.125 31.700 0.017 0.000 0.879 81 V N 4.791 124.664 119.914 -0.070 0.000 2.397 81 V HA 0.026 4.146 4.120 -0.000 0.000 0.262 81 V C 0.645 176.708 176.094 -0.052 0.000 1.047 81 V CA -0.237 62.020 62.300 -0.071 0.000 1.003 81 V CB 0.474 32.194 31.823 -0.172 0.000 1.037 81 V HN 0.273 nan 8.190 nan 0.000 0.480 82 V N 5.780 125.678 119.914 -0.025 0.000 2.368 82 V HA 0.225 4.345 4.120 -0.000 0.000 0.266 82 V C 0.657 176.720 176.094 -0.051 0.000 1.045 82 V CA -0.350 61.938 62.300 -0.020 0.000 0.899 82 V CB 0.820 32.656 31.823 0.022 0.000 1.006 82 V HN 0.817 nan 8.190 nan 0.000 0.470 83 N N 3.590 122.251 118.700 -0.066 0.000 3.229 83 N HA 0.212 4.952 4.740 -0.000 0.000 0.275 83 N C -0.160 175.280 175.510 -0.117 0.000 1.225 83 N CA 0.126 53.123 53.050 -0.089 0.000 1.119 83 N CB 1.266 39.705 38.487 -0.080 0.000 1.392 83 N HN 0.663 nan 8.380 nan 0.000 0.520 84 T N -1.214 113.237 114.554 -0.171 0.000 2.906 84 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 84 T C 1.039 175.536 174.700 -0.339 0.000 1.061 84 T CA -0.537 61.409 62.100 -0.256 0.000 1.000 84 T CB 0.974 69.627 68.868 -0.358 0.000 1.103 84 T HN 0.247 nan 8.240 nan 0.000 0.486 85 S N 1.572 117.085 115.700 -0.310 0.000 2.517 85 S HA 0.659 5.129 4.470 -0.000 0.000 0.214 85 S C 0.576 174.958 174.600 -0.364 0.000 0.991 85 S CA 0.122 58.126 58.200 -0.326 0.000 0.906 85 S CB 0.173 63.264 63.200 -0.181 0.000 0.789 85 S HN 1.098 nan 8.310 nan 0.000 0.513 86 A N 0.120 122.691 122.820 -0.414 0.000 2.586 86 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 86 A C -2.160 175.092 177.584 -0.554 0.000 1.086 86 A CA -0.940 50.928 52.037 -0.281 0.000 0.665 86 A CB 0.594 19.648 19.000 0.090 0.000 1.279 86 A HN 0.295 nan 8.150 nan 0.000 0.423 87 Y N -0.228 120.119 120.300 0.078 0.000 2.425 87 Y HA 0.608 5.158 4.550 -0.000 0.000 0.344 87 Y C 0.005 175.863 175.900 -0.069 0.000 0.969 87 Y CA -0.747 57.320 58.100 -0.056 0.000 1.052 87 Y CB 1.549 39.896 38.460 -0.189 0.000 1.215 87 Y HN 0.784 nan 8.280 nan 0.000 0.451 88 F N 0.128 120.063 119.950 -0.025 0.000 2.403 88 F HA 0.913 5.440 4.527 -0.000 0.000 0.326 88 F C -1.462 174.186 175.800 -0.254 0.000 1.099 88 F CA -1.637 56.377 58.000 0.023 0.000 1.036 88 F CB 0.783 39.826 39.000 0.071 0.000 1.336 88 F HN 0.167 nan 8.300 nan 0.000 0.497 89 F N -0.135 120.001 119.950 0.311 0.000 2.588 89 F HA 0.409 4.936 4.527 -0.000 0.000 0.314 89 F C 0.809 176.799 175.800 0.316 0.000 1.069 89 F CA -1.079 57.016 58.000 0.159 0.000 0.931 89 F CB 1.494 40.553 39.000 0.099 0.000 1.260 89 F HN 0.419 nan 8.300 nan 0.000 0.465 90 N N 0.913 119.839 118.700 0.377 0.000 2.376 90 N HA -0.015 4.725 4.740 -0.000 0.000 0.177 90 N C -0.467 175.169 175.510 0.209 0.000 1.024 90 N CA 0.702 53.924 53.050 0.287 0.000 0.893 90 N CB 0.212 38.820 38.487 0.201 0.000 0.980 90 N HN 0.651 nan 8.380 nan 0.000 0.439 91 K N -2.423 118.101 120.400 0.207 0.000 2.610 91 K HA 0.335 4.655 4.320 -0.000 0.000 0.278 91 K C 0.088 176.751 176.600 0.105 0.000 0.964 91 K CA -0.605 55.761 56.287 0.132 0.000 0.859 91 K CB 0.608 33.165 32.500 0.096 0.000 1.434 91 K HN -0.357 nan 8.250 nan 0.000 0.410 92 T N -0.059 114.526 114.554 0.052 0.000 2.737 92 T HA -0.294 4.056 4.350 -0.000 0.000 0.269 92 T C 1.858 176.566 174.700 0.012 0.000 1.040 92 T CA 2.240 64.342 62.100 0.003 0.000 1.142 92 T CB -0.392 68.474 68.868 -0.004 0.000 0.861 92 T HN 0.729 nan 8.240 nan 0.000 0.456 93 S N 1.698 117.421 115.700 0.039 0.000 2.359 93 S HA -0.277 4.193 4.470 -0.000 0.000 0.222 93 S C 1.950 176.590 174.600 0.066 0.000 1.038 93 S CA 1.906 60.132 58.200 0.043 0.000 1.051 93 S CB -0.458 62.771 63.200 0.048 0.000 0.944 93 S HN 0.672 nan 8.310 nan 0.000 0.433 94 E N 0.785 121.051 120.200 0.109 0.000 2.038 94 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 94 E C 2.180 178.910 176.600 0.218 0.000 1.000 94 E CA 1.294 57.797 56.400 0.172 0.000 0.803 94 E CB -0.473 29.361 29.700 0.224 0.000 0.750 94 E HN 0.472 nan 8.360 nan 0.000 0.448 95 L N 1.582 122.886 121.223 0.135 0.000 2.034 95 L HA -0.261 4.079 4.340 -0.000 0.000 0.217 95 L C 2.068 178.952 176.870 0.023 0.000 1.077 95 L CA 1.722 56.459 54.840 -0.173 0.000 0.769 95 L CB -0.565 41.167 42.059 -0.545 0.000 0.890 95 L HN 0.156 nan 8.230 nan 0.000 0.435 96 I N -0.408 120.164 120.570 0.003 0.000 2.099 96 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 96 I C 2.249 178.381 176.117 0.025 0.000 1.066 96 I CA 1.692 62.990 61.300 -0.002 0.000 1.324 96 I CB -0.624 37.373 38.000 -0.005 0.000 1.037 96 I HN 0.340 nan 8.210 nan 0.000 0.401 97 D N 0.598 121.039 120.400 0.068 0.000 2.160 97 D HA -0.284 4.356 4.640 -0.000 0.000 0.189 97 D C 1.934 178.290 176.300 0.093 0.000 1.003 97 D CA 1.787 55.831 54.000 0.074 0.000 0.846 97 D CB -0.671 40.190 40.800 0.101 0.000 0.949 97 D HN 0.334 nan 8.370 nan 0.000 0.446 98 F N 2.115 122.107 119.950 0.069 0.000 2.065 98 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 98 F C 1.958 177.784 175.800 0.045 0.000 1.112 98 F CA 1.538 59.588 58.000 0.084 0.000 1.212 98 F CB -0.184 38.952 39.000 0.226 0.000 0.975 98 F HN -0.232 nan 8.300 nan 0.000 0.476 99 K N 0.702 120.840 120.400 -0.437 0.000 2.211 99 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 99 K C 1.483 177.874 176.600 -0.348 0.000 1.047 99 K CA 1.504 57.466 56.287 -0.543 0.000 0.935 99 K CB -0.526 31.845 32.500 -0.215 0.000 0.728 99 K HN 0.555 nan 8.250 nan 0.000 0.452 100 E N 0.690 120.770 120.200 -0.201 0.000 2.419 100 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 100 E C -0.524 176.008 176.600 -0.112 0.000 1.040 100 E CA -0.175 56.148 56.400 -0.127 0.000 0.900 100 E CB 0.201 29.861 29.700 -0.067 0.000 1.054 100 E HN 0.002 nan 8.360 nan 0.000 0.462 101 K N 0.413 120.714 120.400 -0.164 0.000 3.150 101 K HA -0.222 4.098 4.320 -0.000 0.000 0.267 101 K C 0.639 177.219 176.600 -0.033 0.000 1.028 101 K CA 0.389 56.616 56.287 -0.101 0.000 0.753 101 K CB -1.003 31.444 32.500 -0.090 0.000 1.288 101 K HN 0.120 nan 8.250 nan 0.000 0.473 102 R N -0.824 119.675 120.500 -0.001 0.000 2.469 102 R HA 0.192 4.532 4.340 -0.000 0.000 0.250 102 R C 0.597 176.925 176.300 0.047 0.000 0.909 102 R CA -0.158 55.953 56.100 0.019 0.000 1.050 102 R CB 0.694 31.004 30.300 0.018 0.000 1.256 102 R HN 0.169 nan 8.270 nan 0.000 0.550 103 R N -0.064 120.494 120.500 0.096 0.000 2.867 103 R HA 0.610 4.950 4.340 -0.000 0.000 0.268 103 R C -1.794 174.601 176.300 0.157 0.000 1.014 103 R CA -0.523 55.648 56.100 0.119 0.000 0.946 103 R CB 2.060 32.462 30.300 0.171 0.000 1.208 103 R HN 0.017 nan 8.270 nan 0.000 0.477 104 A N 1.239 124.080 122.820 0.034 0.000 2.303 104 A HA 0.632 4.952 4.320 -0.000 0.000 0.320 104 A C -1.088 176.330 177.584 -0.277 0.000 1.192 104 A CA -0.383 51.618 52.037 -0.061 0.000 0.821 104 A CB 1.518 20.431 19.000 -0.145 0.000 1.188 104 A HN 0.526 nan 8.150 nan 0.000 0.492 105 S N 0.989 116.444 115.700 -0.409 0.000 2.556 105 S HA 0.509 4.979 4.470 -0.000 0.000 0.280 105 S C -0.421 173.751 174.600 -0.713 0.000 1.141 105 S CA -0.492 57.237 58.200 -0.786 0.000 0.883 105 S CB 0.325 62.924 63.200 -1.002 0.000 1.103 105 S HN 0.501 nan 8.310 nan 0.000 0.453 106 F N 2.397 122.022 119.950 -0.541 0.000 2.456 106 F HA 0.216 4.743 4.527 -0.000 0.000 0.298 106 F C 2.018 177.789 175.800 -0.048 0.000 1.104 106 F CA 1.100 58.898 58.000 -0.335 0.000 1.435 106 F CB -0.246 38.355 39.000 -0.665 0.000 1.078 106 F HN 0.969 nan 8.300 nan 0.000 0.546 107 E N -0.949 119.255 120.200 0.007 0.000 4.052 107 E HA -0.398 3.951 4.350 -0.000 0.000 0.197 107 E C -0.216 176.738 176.600 0.591 0.000 1.231 107 E CA 1.693 58.261 56.400 0.279 0.000 2.254 107 E CB -1.290 28.645 29.700 0.392 0.000 1.844 107 E HN 0.272 nan 8.360 nan 0.000 0.340 108 Y N 0.240 120.762 120.300 0.371 0.000 2.528 108 Y HA 0.570 5.120 4.550 -0.000 0.000 0.335 108 Y C 1.069 177.019 175.900 0.084 0.000 1.093 108 Y CA -0.122 58.019 58.100 0.068 0.000 1.134 108 Y CB 1.781 40.012 38.460 -0.382 0.000 1.253 108 Y HN 0.251 nan 8.280 nan 0.000 0.478 109 G N 2.327 110.819 108.800 -0.515 0.000 2.443 109 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 109 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 109 G C 1.437 176.088 174.900 -0.415 0.000 1.131 109 G CA 0.206 45.077 45.100 -0.381 0.000 0.775 109 G HN 0.611 nan 8.290 nan 0.000 0.547 110 R N -0.871 119.203 120.500 -0.711 0.000 2.316 110 R HA 0.016 4.356 4.340 -0.000 0.000 0.202 110 R C 1.091 177.253 176.300 -0.230 0.000 1.029 110 R CA 0.521 56.352 56.100 -0.447 0.000 1.018 110 R CB -0.012 30.028 30.300 -0.434 0.000 0.888 110 R HN 0.482 nan 8.270 nan 0.000 0.471 111 Y N -1.836 118.399 120.300 -0.109 0.000 2.481 111 Y HA 0.405 4.955 4.550 -0.000 0.000 0.258 111 Y C 1.055 176.983 175.900 0.047 0.000 1.103 111 Y CA 0.074 58.017 58.100 -0.262 0.000 1.287 111 Y CB 0.889 39.210 38.460 -0.232 0.000 1.108 111 Y HN 0.030 nan 8.280 nan 0.000 0.529 112 G N -0.287 108.586 108.800 0.122 0.000 2.338 112 G HA2 0.322 4.282 3.960 -0.000 0.000 0.295 112 G HA3 0.322 4.282 3.960 -0.000 0.000 0.295 112 G C -2.092 172.390 174.900 -0.696 0.000 1.461 112 G CA -0.904 44.116 45.100 -0.133 0.000 0.817 112 G HN -0.022 nan 8.290 nan 0.000 0.556 113 N N 0.326 118.341 118.700 -1.140 0.000 2.521 113 N HA 0.348 5.088 4.740 -0.000 0.000 0.269 113 N C -2.158 172.906 175.510 -0.743 0.000 1.079 113 N CA -1.269 51.267 53.050 -0.857 0.000 0.980 113 N CB 3.146 41.456 38.487 -0.296 0.000 1.667 113 N HN 0.143 nan 8.380 nan 0.000 0.498 114 P HA -0.121 nan 4.420 nan 0.000 0.216 114 P C 1.208 178.490 177.300 -0.029 0.000 1.153 114 P CA 1.537 64.605 63.100 -0.054 0.000 0.858 114 P CB 0.218 31.971 31.700 0.089 0.000 0.789 115 T N -1.442 113.085 114.554 -0.045 0.000 3.035 115 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 115 T C 1.563 176.253 174.700 -0.017 0.000 1.109 115 T CA 1.590 63.689 62.100 -0.002 0.000 1.119 115 T CB -0.471 68.404 68.868 0.012 0.000 0.900 115 T HN 0.165 nan 8.240 nan 0.000 0.503 116 T N 1.177 115.691 114.554 -0.067 0.000 2.925 116 T HA -0.010 4.340 4.350 -0.000 0.000 0.245 116 T C 2.139 176.817 174.700 -0.037 0.000 1.025 116 T CA 1.187 63.253 62.100 -0.056 0.000 1.149 116 T CB -0.504 68.318 68.868 -0.078 0.000 0.866 116 T HN 0.372 nan 8.240 nan 0.000 0.437 117 V N 1.314 121.210 119.914 -0.028 0.000 2.428 117 V HA -0.204 3.916 4.120 -0.000 0.000 0.255 117 V C 2.316 178.415 176.094 0.009 0.000 1.080 117 V CA 1.645 63.964 62.300 0.031 0.000 1.083 117 V CB -1.780 30.118 31.823 0.126 0.000 0.665 117 V HN 0.301 nan 8.190 nan 0.000 0.461 118 V N 0.322 120.235 119.914 -0.002 0.000 2.233 118 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 118 V C 2.563 178.620 176.094 -0.062 0.000 1.050 118 V CA 2.560 64.844 62.300 -0.027 0.000 1.010 118 V CB -0.811 31.000 31.823 -0.019 0.000 0.637 118 V HN 0.621 nan 8.190 nan 0.000 0.444 119 L N -0.008 121.179 121.223 -0.060 0.000 2.127 119 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 119 L C 2.256 179.083 176.870 -0.071 0.000 1.089 119 L CA 1.930 56.723 54.840 -0.078 0.000 0.757 119 L CB -0.757 41.260 42.059 -0.071 0.000 0.899 119 L HN 0.396 nan 8.230 nan 0.000 0.434 120 E N -0.437 119.735 120.200 -0.048 0.000 2.017 120 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 120 E C 2.016 178.586 176.600 -0.051 0.000 0.997 120 E CA 1.637 58.015 56.400 -0.036 0.000 0.804 120 E CB -0.108 29.590 29.700 -0.003 0.000 0.757 120 E HN 0.640 nan 8.360 nan 0.000 0.448 121 E N 0.715 120.881 120.200 -0.057 0.000 2.110 121 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 121 E C 2.062 178.568 176.600 -0.156 0.000 0.988 121 E CA 0.780 57.127 56.400 -0.088 0.000 0.804 121 E CB -0.085 29.563 29.700 -0.087 0.000 0.745 121 E HN 0.109 nan 8.360 nan 0.000 0.458 122 K N 1.239 121.537 120.400 -0.170 0.000 1.987 122 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 122 K C 2.180 178.686 176.600 -0.157 0.000 1.051 122 K CA 1.437 57.603 56.287 -0.201 0.000 0.942 122 K CB -0.180 32.220 32.500 -0.167 0.000 0.722 122 K HN 0.024 nan 8.250 nan 0.000 0.444 123 I N 0.772 121.269 120.570 -0.121 0.000 2.208 123 I HA -0.316 3.853 4.170 -0.000 0.000 0.245 123 I C 2.369 178.434 176.117 -0.086 0.000 1.097 123 I CA 1.082 62.317 61.300 -0.108 0.000 1.363 123 I CB -0.251 37.691 38.000 -0.096 0.000 1.051 123 I HN 0.247 nan 8.210 nan 0.000 0.413 124 S N 0.660 116.316 115.700 -0.073 0.000 2.377 124 S HA -0.305 4.165 4.470 -0.000 0.000 0.224 124 S C 2.284 176.852 174.600 -0.054 0.000 1.042 124 S CA 1.736 59.907 58.200 -0.048 0.000 1.086 124 S CB -0.559 62.617 63.200 -0.040 0.000 0.995 124 S HN 0.581 nan 8.310 nan 0.000 0.428 125 A N 1.491 124.259 122.820 -0.087 0.000 1.903 125 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 125 A C 2.152 179.698 177.584 -0.064 0.000 1.191 125 A CA 1.680 53.669 52.037 -0.080 0.000 0.638 125 A CB -1.015 17.885 19.000 -0.166 0.000 0.823 125 A HN 0.461 nan 8.150 nan 0.000 0.451 126 L N -0.574 120.598 121.223 -0.084 0.000 1.944 126 L HA -0.207 4.133 4.340 -0.000 0.000 0.218 126 L C 2.509 179.350 176.870 -0.049 0.000 1.075 126 L CA 2.000 56.795 54.840 -0.075 0.000 0.767 126 L CB -0.697 41.303 42.059 -0.099 0.000 0.890 126 L HN 0.482 nan 8.230 nan 0.000 0.434 127 E N -0.037 120.139 120.200 -0.040 0.000 2.515 127 E HA -0.076 4.274 4.350 -0.000 0.000 0.201 127 E C 1.149 177.750 176.600 0.001 0.000 1.071 127 E CA 0.751 57.147 56.400 -0.006 0.000 0.880 127 E CB -0.193 29.520 29.700 0.021 0.000 0.828 127 E HN 0.662 nan 8.360 nan 0.000 0.540 128 G N 1.503 110.298 108.800 -0.010 0.000 2.273 128 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 128 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 128 G C 0.362 175.267 174.900 0.008 0.000 1.047 128 G CA 0.401 45.501 45.100 -0.001 0.000 0.869 128 G HN 0.504 nan 8.290 nan 0.000 0.502 129 A N -1.116 121.707 122.820 0.006 0.000 2.239 129 A HA 0.841 5.161 4.320 -0.000 0.000 0.303 129 A C 1.099 178.690 177.584 0.011 0.000 1.114 129 A CA 0.656 52.701 52.037 0.013 0.000 0.871 129 A CB 0.698 19.708 19.000 0.016 0.000 1.201 129 A HN 0.392 nan 8.150 nan 0.000 0.506 130 E N -1.189 119.020 120.200 0.015 0.000 2.190 130 E HA 0.141 4.491 4.350 -0.000 0.000 0.191 130 E C 0.182 176.790 176.600 0.013 0.000 0.978 130 E CA 0.832 57.241 56.400 0.014 0.000 0.839 130 E CB 0.235 29.944 29.700 0.015 0.000 0.787 130 E HN 0.620 nan 8.360 nan 0.000 0.473 131 S N -1.215 114.491 115.700 0.011 0.000 2.565 131 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 131 S C -1.271 173.332 174.600 0.005 0.000 1.144 131 S CA -0.830 57.376 58.200 0.010 0.000 0.849 131 S CB 1.790 64.999 63.200 0.015 0.000 1.103 131 S HN -0.036 nan 8.310 nan 0.000 0.455 132 T N 2.828 117.382 114.554 0.001 0.000 2.906 132 T HA 0.706 5.056 4.350 -0.000 0.000 0.295 132 T C -1.379 173.312 174.700 -0.014 0.000 1.061 132 T CA -0.486 61.609 62.100 -0.007 0.000 1.000 132 T CB 1.470 70.328 68.868 -0.017 0.000 1.103 132 T HN 0.665 nan 8.240 nan 0.000 0.486 133 L N 2.032 123.234 121.223 -0.035 0.000 2.319 133 L HA 0.817 5.157 4.340 -0.000 0.000 0.267 133 L C -1.773 175.042 176.870 -0.092 0.000 1.011 133 L CA -0.862 53.936 54.840 -0.070 0.000 0.818 133 L CB 1.571 43.559 42.059 -0.119 0.000 1.316 133 L HN 0.608 nan 8.230 nan 0.000 0.432 134 L N 3.801 124.952 121.223 -0.119 0.000 2.404 134 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 134 L C -0.537 176.250 176.870 -0.137 0.000 0.980 134 L CA -0.157 54.623 54.840 -0.100 0.000 0.836 134 L CB 1.778 43.807 42.059 -0.050 0.000 1.238 134 L HN 0.668 nan 8.230 nan 0.000 0.408 135 M N 1.162 120.681 119.600 -0.134 0.000 2.310 135 M HA 0.482 4.962 4.480 -0.000 0.000 0.241 135 M C 1.226 177.522 176.300 -0.006 0.000 1.162 135 M CA 0.254 55.507 55.300 -0.079 0.000 0.958 135 M CB 0.831 33.380 32.600 -0.085 0.000 1.348 135 M HN 0.554 nan 8.290 nan 0.000 0.541 136 A N -0.538 122.299 122.820 0.028 0.000 2.123 136 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 136 A C 0.467 178.038 177.584 -0.021 0.000 1.152 136 A CA 1.087 53.129 52.037 0.009 0.000 0.728 136 A CB -0.295 18.718 19.000 0.022 0.000 0.814 136 A HN 0.748 nan 8.150 nan 0.000 0.464 137 S N -3.925 111.757 115.700 -0.030 0.000 2.565 137 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 137 S C 0.946 175.511 174.600 -0.059 0.000 1.144 137 S CA 0.290 58.459 58.200 -0.051 0.000 0.849 137 S CB 0.657 63.830 63.200 -0.045 0.000 1.103 137 S HN 0.909 nan 8.310 nan 0.000 0.455 138 G N 2.226 110.980 108.800 -0.076 0.000 2.599 138 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 138 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 138 G C 1.344 176.206 174.900 -0.063 0.000 1.193 138 G CA 1.621 46.678 45.100 -0.072 0.000 0.778 138 G HN 0.641 nan 8.290 nan 0.000 0.589 139 M N 0.175 119.745 119.600 -0.050 0.000 2.108 139 M HA -0.132 4.348 4.480 -0.000 0.000 0.257 139 M C 2.706 178.943 176.300 -0.105 0.000 1.071 139 M CA 0.950 56.221 55.300 -0.048 0.000 1.093 139 M CB -1.676 30.925 32.600 0.002 0.000 1.345 139 M HN 0.422 nan 8.290 nan 0.000 0.403 140 C N -0.113 119.144 119.300 -0.070 0.000 2.393 140 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 140 C C 2.825 177.757 174.990 -0.098 0.000 1.215 140 C CA 1.459 60.441 59.018 -0.060 0.000 1.743 140 C CB -1.378 26.355 27.740 -0.013 0.000 2.044 140 C HN 0.645 nan 8.230 nan 0.000 0.464 141 A N 0.976 123.739 122.820 -0.096 0.000 1.849 141 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 141 A C 2.322 179.812 177.584 -0.156 0.000 1.225 141 A CA 3.641 55.613 52.037 -0.109 0.000 0.653 141 A CB -1.525 17.427 19.000 -0.079 0.000 0.844 141 A HN 0.850 nan 8.150 nan 0.000 0.453 142 S N -0.511 115.084 115.700 -0.174 0.000 2.378 142 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 142 S C 1.897 176.230 174.600 -0.444 0.000 1.052 142 S CA 2.211 60.231 58.200 -0.300 0.000 1.084 142 S CB -1.565 61.467 63.200 -0.280 0.000 0.950 142 S HN 0.659 nan 8.310 nan 0.000 0.440 143 T N 2.695 116.944 114.554 -0.509 0.000 2.555 143 T HA -0.134 4.216 4.350 -0.000 0.000 0.264 143 T C 2.008 176.512 174.700 -0.327 0.000 1.083 143 T CA 1.865 63.537 62.100 -0.714 0.000 1.179 143 T CB -0.859 67.725 68.868 -0.475 0.000 0.863 143 T HN 0.287 nan 8.240 nan 0.000 0.412 144 V N 2.455 122.273 119.914 -0.161 0.000 2.219 144 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 144 V C 2.536 178.592 176.094 -0.063 0.000 1.053 144 V CA 2.320 64.590 62.300 -0.050 0.000 1.009 144 V CB -0.842 30.977 31.823 -0.005 0.000 0.636 144 V HN 0.504 nan 8.190 nan 0.000 0.445 145 M N -0.474 119.063 119.600 -0.104 0.000 2.103 145 M HA -0.264 4.216 4.480 -0.000 0.000 0.255 145 M C 2.165 178.409 176.300 -0.093 0.000 1.074 145 M CA 2.255 57.498 55.300 -0.095 0.000 1.090 145 M CB -0.504 32.026 32.600 -0.118 0.000 1.325 145 M HN 0.336 nan 8.290 nan 0.000 0.403 146 L N 0.034 121.170 121.223 -0.145 0.000 1.994 146 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 146 L C 2.504 179.390 176.870 0.027 0.000 1.071 146 L CA 1.172 55.964 54.840 -0.080 0.000 0.745 146 L CB -0.751 41.268 42.059 -0.066 0.000 0.892 146 L HN 0.360 nan 8.230 nan 0.000 0.431 147 L N -0.475 120.796 121.223 0.080 0.000 2.261 147 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 147 L C 2.628 179.528 176.870 0.050 0.000 1.114 147 L CA 0.879 55.779 54.840 0.101 0.000 0.777 147 L CB -0.563 41.579 42.059 0.138 0.000 0.910 147 L HN 0.283 nan 8.230 nan 0.000 0.440 148 A N -0.364 122.470 122.820 0.024 0.000 1.911 148 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 148 A C 2.070 179.660 177.584 0.011 0.000 1.189 148 A CA 0.716 52.762 52.037 0.015 0.000 0.639 148 A CB -0.135 18.867 19.000 0.004 0.000 0.839 148 A HN 0.349 nan 8.150 nan 0.000 0.449 149 L N -0.364 120.862 121.223 0.005 0.000 2.357 149 L HA 0.127 4.467 4.340 -0.000 0.000 0.211 149 L C 0.071 176.952 176.870 0.018 0.000 1.075 149 L CA -0.005 54.841 54.840 0.009 0.000 0.830 149 L CB -0.152 41.911 42.059 0.006 0.000 0.996 149 L HN 0.020 nan 8.230 nan 0.000 0.467 150 V N 1.837 121.763 119.914 0.019 0.000 2.415 150 V HA 0.176 4.296 4.120 -0.000 0.000 0.267 150 V C -1.968 174.144 176.094 0.030 0.000 1.042 150 V CA -1.403 60.914 62.300 0.027 0.000 1.000 150 V CB -0.329 31.509 31.823 0.025 0.000 1.015 150 V HN 0.024 nan 8.190 nan 0.000 0.478 151 P HA 0.264 nan 4.420 nan 0.000 0.273 151 P C -0.104 177.213 177.300 0.029 0.000 1.250 151 P CA -0.288 62.829 63.100 0.029 0.000 0.793 151 P CB 0.508 32.226 31.700 0.029 0.000 1.011 152 A N 0.921 123.755 122.820 0.024 0.000 2.511 152 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 152 A C 1.514 179.114 177.584 0.026 0.000 1.069 152 A CA 0.653 52.703 52.037 0.020 0.000 0.763 152 A CB -1.480 17.529 19.000 0.015 0.000 1.001 152 A HN 0.873 nan 8.150 nan 0.000 0.498 153 G N 1.669 110.486 108.800 0.028 0.000 2.212 153 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.266 153 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.266 153 G C 1.054 175.990 174.900 0.059 0.000 0.978 153 G CA 0.745 45.867 45.100 0.036 0.000 0.632 153 G HN 2.005 nan 8.290 nan 0.000 0.537 154 G N -0.692 108.146 108.800 0.062 0.000 2.699 154 G HA2 0.453 4.413 3.960 -0.000 0.000 0.246 154 G HA3 0.453 4.413 3.960 -0.000 0.000 0.246 154 G C -0.217 174.769 174.900 0.143 0.000 1.219 154 G CA 0.559 45.713 45.100 0.089 0.000 0.866 154 G HN 0.845 nan 8.290 nan 0.000 0.572 155 H N -0.850 118.246 119.070 0.045 0.000 2.621 155 H HA 0.703 5.258 4.556 -0.000 0.000 0.360 155 H C -0.629 174.744 175.328 0.075 0.000 1.163 155 H CA -0.972 55.109 56.048 0.056 0.000 1.194 155 H CB 1.576 31.372 29.762 0.056 0.000 1.649 155 H HN 0.434 nan 8.280 nan 0.000 0.532 156 I N 3.889 124.162 120.570 -0.494 0.000 2.865 156 I HA 0.518 4.688 4.170 -0.000 0.000 0.302 156 I C -1.584 174.347 176.117 -0.310 0.000 1.140 156 I CA -0.990 60.163 61.300 -0.245 0.000 1.021 156 I CB 1.994 39.934 38.000 -0.100 0.000 1.233 156 I HN 0.400 nan 8.210 nan 0.000 0.427 157 V N 4.858 124.778 119.914 0.009 0.000 2.444 157 V HA 0.580 4.700 4.120 -0.000 0.000 0.294 157 V C 0.038 176.261 176.094 0.215 0.000 1.022 157 V CA -0.279 62.125 62.300 0.173 0.000 0.850 157 V CB 1.570 33.618 31.823 0.375 0.000 0.992 157 V HN 0.897 nan 8.190 nan 0.000 0.426 158 T N 0.425 115.070 114.554 0.150 0.000 2.831 158 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 158 T C 0.060 174.832 174.700 0.121 0.000 1.070 158 T CA -0.177 61.951 62.100 0.047 0.000 1.010 158 T CB 2.056 70.985 68.868 0.102 0.000 1.264 158 T HN 0.742 nan 8.240 nan 0.000 0.532 159 T N -1.654 112.927 114.554 0.045 0.000 2.849 159 T HA 0.416 4.766 4.350 -0.000 0.000 0.276 159 T C 1.645 176.382 174.700 0.061 0.000 0.971 159 T CA 0.181 62.334 62.100 0.089 0.000 0.949 159 T CB 0.627 69.531 68.868 0.059 0.000 1.093 159 T HN 1.003 nan 8.240 nan 0.000 0.545 160 T N -2.572 112.024 114.554 0.069 0.000 2.978 160 T HA 0.051 4.401 4.350 -0.000 0.000 0.262 160 T C 0.808 175.479 174.700 -0.049 0.000 1.063 160 T CA 0.717 62.837 62.100 0.032 0.000 1.140 160 T CB -0.654 68.292 68.868 0.130 0.000 0.886 160 T HN 0.583 nan 8.240 nan 0.000 0.470 161 D N 1.091 121.506 120.400 0.026 0.000 3.038 161 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 161 D C -0.319 176.000 176.300 0.033 0.000 1.245 161 D CA -0.212 53.814 54.000 0.044 0.000 0.871 161 D CB -0.717 40.152 40.800 0.114 0.000 1.089 161 D HN 0.407 nan 8.370 nan 0.000 0.464 162 C N 0.765 120.066 119.300 0.002 0.000 2.563 162 C HA 0.158 4.618 4.460 -0.000 0.000 0.358 162 C C 0.202 175.261 174.990 0.114 0.000 1.336 162 C CA -0.686 58.367 59.018 0.059 0.000 2.454 162 C CB -0.002 27.769 27.740 0.051 0.000 2.448 162 C HN 0.442 nan 8.230 nan 0.000 0.670 163 Y N 2.352 122.691 120.300 0.065 0.000 2.335 163 Y HA 0.354 4.904 4.550 -0.000 0.000 0.331 163 Y C 1.279 177.200 175.900 0.036 0.000 1.094 163 Y CA -0.410 57.732 58.100 0.070 0.000 1.253 163 Y CB 0.181 38.696 38.460 0.092 0.000 1.203 163 Y HN 0.746 nan 8.280 nan 0.000 0.508 164 R N 3.825 124.031 120.500 -0.489 0.000 2.344 164 R HA -0.352 3.988 4.340 -0.000 0.000 0.216 164 R C 1.820 177.720 176.300 -0.665 0.000 1.089 164 R CA 2.914 58.660 56.100 -0.589 0.000 0.804 164 R CB -0.594 29.327 30.300 -0.632 0.000 0.929 164 R HN 0.847 nan 8.270 nan 0.000 0.393 165 K N -1.043 118.731 120.400 -1.043 0.000 2.034 165 K HA -0.106 4.214 4.320 -0.000 0.000 0.214 165 K C 2.172 178.616 176.600 -0.260 0.000 1.051 165 K CA 2.392 58.362 56.287 -0.527 0.000 0.931 165 K CB -0.819 31.464 32.500 -0.360 0.000 0.715 165 K HN 0.438 nan 8.250 nan 0.000 0.446 166 T N 0.306 114.714 114.554 -0.243 0.000 2.778 166 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 166 T C 1.817 176.541 174.700 0.040 0.000 1.050 166 T CA 1.713 63.828 62.100 0.025 0.000 1.137 166 T CB -0.215 68.783 68.868 0.218 0.000 0.860 166 T HN 0.133 nan 8.240 nan 0.000 0.468 167 R N 0.916 121.392 120.500 -0.041 0.000 2.061 167 R HA 0.096 4.436 4.340 -0.000 0.000 0.230 167 R C 2.262 178.573 176.300 0.020 0.000 1.140 167 R CA 1.357 57.452 56.100 -0.008 0.000 0.940 167 R CB -0.954 29.305 30.300 -0.068 0.000 0.839 167 R HN 0.402 nan 8.270 nan 0.000 0.429 168 I N 0.165 120.724 120.570 -0.018 0.000 2.145 168 I HA -0.349 3.821 4.170 -0.000 0.000 0.244 168 I C 2.136 178.281 176.117 0.047 0.000 1.075 168 I CA 1.899 63.200 61.300 0.001 0.000 1.332 168 I CB -0.463 37.520 38.000 -0.027 0.000 1.033 168 I HN 0.182 nan 8.210 nan 0.000 0.410 169 F N 1.694 121.606 119.950 -0.063 0.000 2.043 169 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 169 F C 2.391 178.163 175.800 -0.046 0.000 1.121 169 F CA 2.017 59.987 58.000 -0.051 0.000 1.199 169 F CB -0.315 38.651 39.000 -0.057 0.000 0.968 169 F HN -0.100 nan 8.300 nan 0.000 0.478 170 I N 0.133 120.843 120.570 0.233 0.000 2.335 170 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 170 I C 2.059 178.162 176.117 -0.023 0.000 1.129 170 I CA 1.752 63.110 61.300 0.096 0.000 1.402 170 I CB -0.624 37.450 38.000 0.123 0.000 1.069 170 I HN 0.336 nan 8.210 nan 0.000 0.424 171 E N -0.274 119.919 120.200 -0.012 0.000 2.385 171 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 171 E C 1.900 178.470 176.600 -0.050 0.000 1.013 171 E CA 1.357 57.747 56.400 -0.017 0.000 0.866 171 E CB 0.273 29.981 29.700 0.013 0.000 0.832 171 E HN 0.606 nan 8.360 nan 0.000 0.500 172 T N -2.330 112.165 114.554 -0.098 0.000 2.989 172 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 172 T C 1.683 176.276 174.700 -0.178 0.000 0.981 172 T CA -0.228 61.808 62.100 -0.107 0.000 0.980 172 T CB 0.175 68.998 68.868 -0.075 0.000 1.133 172 T HN -0.117 nan 8.240 nan 0.000 0.489 173 I N 1.788 122.157 120.570 -0.333 0.000 2.522 173 I HA 0.287 4.457 4.170 -0.000 0.000 0.240 173 I C 2.541 178.417 176.117 -0.402 0.000 1.078 173 I CA 0.366 61.402 61.300 -0.439 0.000 1.422 173 I CB -1.538 35.976 38.000 -0.810 0.000 1.188 173 I HN 0.191 nan 8.210 nan 0.000 0.442 174 L N 1.736 122.641 121.223 -0.529 0.000 2.064 174 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 174 L C -0.270 176.514 176.870 -0.144 0.000 1.077 174 L CA 1.866 56.535 54.840 -0.284 0.000 0.766 174 L CB -2.250 39.696 42.059 -0.188 0.000 0.890 174 L HN 0.216 nan 8.230 nan 0.000 0.435 175 P HA -0.192 nan 4.420 nan 0.000 0.221 175 P C 1.178 178.444 177.300 -0.056 0.000 1.145 175 P CA 1.418 64.482 63.100 -0.061 0.000 0.795 175 P CB -0.085 31.585 31.700 -0.050 0.000 0.775 176 K N -0.587 119.763 120.400 -0.084 0.000 2.283 176 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 176 K C 1.733 178.306 176.600 -0.046 0.000 1.048 176 K CA 0.986 57.234 56.287 -0.064 0.000 0.948 176 K CB -0.195 32.257 32.500 -0.080 0.000 0.742 176 K HN 0.251 nan 8.250 nan 0.000 0.458 177 M N -0.356 119.214 119.600 -0.049 0.000 2.475 177 M HA 0.183 4.663 4.480 -0.000 0.000 0.261 177 M C 0.614 176.908 176.300 -0.010 0.000 1.177 177 M CA 0.210 55.494 55.300 -0.025 0.000 0.979 177 M CB 0.691 33.276 32.600 -0.024 0.000 1.482 177 M HN 0.238 nan 8.290 nan 0.000 0.484 178 G N 2.321 111.115 108.800 -0.010 0.000 2.203 178 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 178 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 178 G C 0.057 174.972 174.900 0.024 0.000 1.012 178 G CA -0.019 45.085 45.100 0.007 0.000 0.749 178 G HN 0.566 nan 8.290 nan 0.000 0.512 179 I N 1.847 122.426 120.570 0.015 0.000 2.308 179 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 179 I C 1.074 177.225 176.117 0.056 0.000 1.078 179 I CA 0.067 61.388 61.300 0.036 0.000 1.292 179 I CB 1.044 39.050 38.000 0.011 0.000 1.423 179 I HN 0.193 nan 8.210 nan 0.000 0.493 180 T N 5.478 120.115 114.554 0.138 0.000 2.909 180 T HA 0.728 5.078 4.350 -0.000 0.000 0.286 180 T C -0.293 174.534 174.700 0.211 0.000 1.002 180 T CA -0.431 61.801 62.100 0.221 0.000 1.074 180 T CB 1.165 70.200 68.868 0.277 0.000 0.984 180 T HN 0.664 nan 8.240 nan 0.000 0.495 181 A N 2.806 125.694 122.820 0.113 0.000 2.469 181 A HA 0.737 5.057 4.320 -0.000 0.000 0.299 181 A C -0.238 177.412 177.584 0.110 0.000 1.098 181 A CA -0.783 51.174 52.037 -0.132 0.000 0.737 181 A CB 1.869 20.836 19.000 -0.055 0.000 1.312 181 A HN 0.795 nan 8.150 nan 0.000 0.414 182 T N 1.178 115.746 114.554 0.022 0.000 2.792 182 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 182 T C -0.792 173.993 174.700 0.142 0.000 0.990 182 T CA -0.241 61.975 62.100 0.194 0.000 0.960 182 T CB 1.130 70.195 68.868 0.328 0.000 0.939 182 T HN 0.522 nan 8.240 nan 0.000 0.439 183 V N 6.020 126.019 119.914 0.141 0.000 2.328 183 V HA 0.533 4.653 4.120 -0.000 0.000 0.278 183 V C 0.250 176.430 176.094 0.142 0.000 1.021 183 V CA -0.813 61.569 62.300 0.136 0.000 0.838 183 V CB 0.239 32.138 31.823 0.128 0.000 0.999 183 V HN 0.821 nan 8.190 nan 0.000 0.447 184 I N 0.453 121.116 120.570 0.155 0.000 2.982 184 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 184 I C -0.212 175.986 176.117 0.135 0.000 1.041 184 I CA -0.703 60.680 61.300 0.139 0.000 1.053 184 I CB 1.955 40.035 38.000 0.135 0.000 1.248 184 I HN 0.502 nan 8.210 nan 0.000 0.471 185 D N 3.439 123.906 120.400 0.111 0.000 2.302 185 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 185 D C -1.859 174.504 176.300 0.105 0.000 1.094 185 D CA -1.578 52.483 54.000 0.101 0.000 0.897 185 D CB 2.034 42.881 40.800 0.079 0.000 1.200 185 D HN 0.331 nan 8.370 nan 0.000 0.429 186 P HA -0.224 nan 4.420 nan 0.000 0.217 186 P C 0.880 178.234 177.300 0.091 0.000 1.162 186 P CA 2.139 65.306 63.100 0.112 0.000 0.901 186 P CB 0.112 31.871 31.700 0.098 0.000 0.793 187 A N -0.548 122.317 122.820 0.075 0.000 1.854 187 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 187 A C 1.375 178.988 177.584 0.049 0.000 1.192 187 A CA 1.059 53.134 52.037 0.064 0.000 0.611 187 A CB -1.586 17.455 19.000 0.068 0.000 0.832 187 A HN 0.130 nan 8.150 nan 0.000 0.442 188 D N 0.732 121.162 120.400 0.049 0.000 2.668 188 D HA 0.035 4.675 4.640 -0.000 0.000 0.285 188 D C 1.020 177.331 176.300 0.017 0.000 1.492 188 D CA 0.325 54.346 54.000 0.036 0.000 1.237 188 D CB 0.084 40.910 40.800 0.044 0.000 1.153 188 D HN 0.053 nan 8.370 nan 0.000 0.571 189 V N 3.684 123.601 119.914 0.004 0.000 2.591 189 V HA -0.072 4.048 4.120 -0.000 0.000 0.249 189 V C 2.477 178.555 176.094 -0.027 0.000 1.053 189 V CA 1.652 63.936 62.300 -0.026 0.000 1.068 189 V CB -0.395 31.414 31.823 -0.023 0.000 0.689 189 V HN 0.631 nan 8.190 nan 0.000 0.462 190 G N 0.295 109.091 108.800 -0.006 0.000 2.480 190 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 190 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 190 G C 1.826 176.726 174.900 -0.000 0.000 1.200 190 G CA 1.226 46.324 45.100 -0.002 0.000 0.782 190 G HN 0.581 nan 8.290 nan 0.000 0.554 191 A N 0.537 123.364 122.820 0.011 0.000 1.903 191 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 191 A C 2.420 180.013 177.584 0.015 0.000 1.191 191 A CA 2.124 54.175 52.037 0.025 0.000 0.638 191 A CB -0.647 18.380 19.000 0.044 0.000 0.823 191 A HN 0.607 nan 8.150 nan 0.000 0.451 192 L N -0.051 121.161 121.223 -0.019 0.000 1.970 192 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 192 L C 2.342 179.179 176.870 -0.055 0.000 1.071 192 L CA 2.920 57.716 54.840 -0.072 0.000 0.751 192 L CB -0.826 41.112 42.059 -0.203 0.000 0.889 192 L HN 0.610 nan 8.230 nan 0.000 0.432 193 E N -1.000 119.168 120.200 -0.053 0.000 2.160 193 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 193 E C 2.124 178.720 176.600 -0.007 0.000 0.991 193 E CA 1.466 57.846 56.400 -0.033 0.000 0.810 193 E CB -0.207 29.477 29.700 -0.028 0.000 0.742 193 E HN 0.501 nan 8.360 nan 0.000 0.466 194 L N 0.749 121.973 121.223 0.002 0.000 1.993 194 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 194 L C 2.353 179.238 176.870 0.025 0.000 1.074 194 L CA 2.307 57.156 54.840 0.014 0.000 0.746 194 L CB -1.040 41.030 42.059 0.019 0.000 0.896 194 L HN 0.111 nan 8.230 nan 0.000 0.435 195 A N -0.256 122.589 122.820 0.041 0.000 1.958 195 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 195 A C 2.218 179.845 177.584 0.071 0.000 1.178 195 A CA 2.043 54.123 52.037 0.072 0.000 0.642 195 A CB -1.077 17.994 19.000 0.119 0.000 0.816 195 A HN 0.508 nan 8.150 nan 0.000 0.453 196 L N 0.250 121.501 121.223 0.047 0.000 2.079 196 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 196 L C 2.005 178.898 176.870 0.040 0.000 1.081 196 L CA 1.846 56.713 54.840 0.045 0.000 0.752 196 L CB -1.365 40.703 42.059 0.014 0.000 0.896 196 L HN 0.507 nan 8.230 nan 0.000 0.433 197 N N -1.437 117.279 118.700 0.027 0.000 2.387 197 N HA -0.075 4.665 4.740 -0.000 0.000 0.176 197 N C 1.636 177.155 175.510 0.015 0.000 1.022 197 N CA 0.369 53.431 53.050 0.020 0.000 0.883 197 N CB 0.220 38.715 38.487 0.013 0.000 1.019 197 N HN 0.476 nan 8.380 nan 0.000 0.435 198 Q N 1.131 120.939 119.800 0.013 0.000 1.948 198 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 198 Q C 0.448 176.438 176.000 -0.015 0.000 0.992 198 Q CA 1.454 57.257 55.803 -0.001 0.000 0.849 198 Q CB 0.036 28.773 28.738 -0.002 0.000 0.918 198 Q HN 0.194 nan 8.270 nan 0.000 0.421 199 K N 0.157 120.543 120.400 -0.023 0.000 2.416 199 K HA 0.247 4.567 4.320 -0.000 0.000 0.244 199 K C -0.280 176.331 176.600 0.018 0.000 1.044 199 K CA -0.617 55.638 56.287 -0.053 0.000 0.972 199 K CB 0.723 33.093 32.500 -0.216 0.000 1.286 199 K HN -0.241 nan 8.250 nan 0.000 0.500 200 K N 2.033 122.453 120.400 0.033 0.000 2.356 200 K HA 0.198 4.518 4.320 -0.000 0.000 0.243 200 K C -1.134 175.548 176.600 0.137 0.000 1.072 200 K CA -0.290 56.041 56.287 0.072 0.000 1.014 200 K CB 0.383 32.914 32.500 0.052 0.000 1.523 200 K HN 0.361 nan 8.250 nan 0.000 0.455 201 V N 4.106 124.120 119.914 0.167 0.000 2.585 201 V HA -0.028 4.092 4.120 -0.000 0.000 0.296 201 V C 1.235 177.412 176.094 0.139 0.000 1.035 201 V CA 0.196 62.615 62.300 0.198 0.000 1.084 201 V CB 0.724 32.663 31.823 0.194 0.000 0.953 201 V HN 0.694 nan 8.190 nan 0.000 0.483 202 N N 2.943 121.718 118.700 0.125 0.000 2.387 202 N HA 0.324 5.064 4.740 -0.000 0.000 0.176 202 N C -0.061 175.508 175.510 0.099 0.000 1.022 202 N CA 0.225 53.331 53.050 0.094 0.000 0.883 202 N CB 0.457 38.990 38.487 0.076 0.000 1.019 202 N HN 0.666 nan 8.380 nan 0.000 0.435 203 L N -1.122 120.172 121.223 0.118 0.000 2.592 203 L HA 0.440 4.780 4.340 -0.000 0.000 0.258 203 L C -1.987 175.012 176.870 0.215 0.000 0.926 203 L CA -0.931 54.000 54.840 0.152 0.000 0.885 203 L CB 1.286 43.405 42.059 0.101 0.000 1.380 203 L HN -0.156 nan 8.230 nan 0.000 0.415 204 F N 5.246 125.265 119.950 0.115 0.000 2.420 204 F HA 0.739 5.266 4.527 -0.000 0.000 0.342 204 F C -1.471 174.443 175.800 0.190 0.000 1.113 204 F CA -0.855 57.217 58.000 0.120 0.000 1.059 204 F CB 1.438 40.490 39.000 0.087 0.000 1.128 204 F HN 0.460 nan 8.300 nan 0.000 0.475 205 F N 5.401 124.876 119.950 -0.790 0.000 2.569 205 F HA 0.646 5.173 4.527 -0.000 0.000 0.312 205 F C -0.951 174.414 175.800 -0.724 0.000 1.109 205 F CA -0.071 57.560 58.000 -0.614 0.000 0.919 205 F CB 1.833 40.675 39.000 -0.263 0.000 1.211 205 F HN 0.710 nan 8.300 nan 0.000 0.446 206 T N 3.615 117.288 114.554 -1.470 0.000 2.733 206 T HA 0.359 4.709 4.350 -0.000 0.000 0.312 206 T C -2.124 172.076 174.700 -0.833 0.000 1.590 206 T CA -0.735 60.728 62.100 -1.062 0.000 1.005 206 T CB 1.427 69.944 68.868 -0.586 0.000 1.528 206 T HN 0.797 nan 8.240 nan 0.000 0.496 207 E N 0.777 120.701 120.200 -0.459 0.000 2.207 207 E HA 0.685 5.035 4.350 -0.000 0.000 0.270 207 E C -1.070 175.472 176.600 -0.097 0.000 0.927 207 E CA -1.042 55.220 56.400 -0.231 0.000 0.799 207 E CB 1.966 31.623 29.700 -0.071 0.000 1.172 207 E HN 0.447 nan 8.360 nan 0.000 0.404 208 S N 2.707 118.383 115.700 -0.040 0.000 2.689 208 S HA 0.368 4.838 4.470 -0.000 0.000 0.274 208 S C -2.772 171.850 174.600 0.037 0.000 1.176 208 S CA -1.268 56.931 58.200 -0.001 0.000 1.014 208 S CB 1.087 64.281 63.200 -0.010 0.000 1.071 208 S HN 0.316 nan 8.310 nan 0.000 0.478 209 P HA 0.213 nan 4.420 nan 0.000 0.271 209 P C -0.013 177.282 177.300 -0.007 0.000 1.238 209 P CA -0.086 63.010 63.100 -0.007 0.000 0.794 209 P CB 0.428 32.077 31.700 -0.084 0.000 0.959 210 T N -0.094 114.421 114.554 -0.064 0.000 2.897 210 T HA 0.335 4.685 4.350 -0.000 0.000 0.278 210 T C -0.357 174.226 174.700 -0.195 0.000 0.981 210 T CA -0.570 61.505 62.100 -0.041 0.000 0.973 210 T CB 0.028 68.910 68.868 0.024 0.000 1.092 210 T HN 0.414 nan 8.240 nan 0.000 0.543 211 N N 0.752 119.418 118.700 -0.057 0.000 2.314 211 N HA 0.478 5.218 4.740 -0.000 0.000 0.294 211 N C -2.244 173.180 175.510 -0.143 0.000 1.029 211 N CA -1.864 51.126 53.050 -0.100 0.000 0.845 211 N CB 2.051 40.681 38.487 0.237 0.000 1.321 211 N HN 0.228 nan 8.380 nan 0.000 0.481 212 P HA 0.203 nan 4.420 nan 0.000 0.275 212 P C -0.288 176.648 177.300 -0.607 0.000 1.310 212 P CA 0.009 62.795 63.100 -0.523 0.000 0.904 212 P CB 0.058 31.439 31.700 -0.530 0.000 1.381 213 F N 0.510 120.311 119.950 -0.247 0.000 2.769 213 F HA 0.224 4.751 4.527 -0.000 0.000 0.304 213 F C 1.115 176.895 175.800 -0.033 0.000 1.158 213 F CA -0.328 57.526 58.000 -0.244 0.000 1.398 213 F CB -1.124 37.707 39.000 -0.281 0.000 1.094 213 F HN -0.299 nan 8.300 nan 0.000 0.553 214 L N -0.176 121.014 121.223 -0.055 0.000 3.936 214 L HA -0.326 4.014 4.340 -0.000 0.000 0.453 214 L C 0.693 177.659 176.870 0.160 0.000 1.158 214 L CA 0.303 55.093 54.840 -0.083 0.000 0.831 214 L CB -1.767 40.222 42.059 -0.116 0.000 1.746 214 L HN 0.123 nan 8.230 nan 0.000 0.912 215 R N -0.336 120.282 120.500 0.196 0.000 2.738 215 R HA 0.491 4.831 4.340 -0.000 0.000 0.268 215 R C 0.046 176.425 176.300 0.132 0.000 1.062 215 R CA -0.109 56.142 56.100 0.251 0.000 1.158 215 R CB 0.787 31.186 30.300 0.166 0.000 1.046 215 R HN 0.322 nan 8.270 nan 0.000 0.493 216 C N 0.527 119.907 119.300 0.133 0.000 2.707 216 C HA 0.551 5.011 4.460 -0.000 0.000 0.313 216 C C -0.098 174.919 174.990 0.044 0.000 1.209 216 C CA -0.807 58.240 59.018 0.048 0.000 1.635 216 C CB 2.056 29.794 27.740 -0.003 0.000 2.206 216 C HN 0.457 nan 8.230 nan 0.000 0.485 217 V N 1.796 121.730 119.914 0.033 0.000 2.417 217 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 217 V C -0.052 176.051 176.094 0.016 0.000 1.024 217 V CA -0.024 62.303 62.300 0.046 0.000 0.861 217 V CB 1.695 33.581 31.823 0.105 0.000 0.985 217 V HN 0.932 nan 8.190 nan 0.000 0.436 218 D N 4.617 125.014 120.400 -0.005 0.000 2.542 218 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 218 D C 1.238 177.531 176.300 -0.012 0.000 1.207 218 D CA 0.356 54.342 54.000 -0.024 0.000 1.172 218 D CB 0.144 40.926 40.800 -0.030 0.000 1.126 218 D HN 0.495 nan 8.370 nan 0.000 0.500 219 I N 1.684 122.253 120.570 -0.001 0.000 2.091 219 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 219 I C 2.424 178.526 176.117 -0.025 0.000 1.046 219 I CA 1.375 62.679 61.300 0.006 0.000 1.306 219 I CB -0.238 37.766 38.000 0.005 0.000 1.018 219 I HN 0.426 nan 8.210 nan 0.000 0.404 220 E N 0.609 120.789 120.200 -0.032 0.000 2.065 220 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 220 E C 2.179 178.741 176.600 -0.063 0.000 1.016 220 E CA 1.965 58.337 56.400 -0.047 0.000 0.818 220 E CB -0.149 29.531 29.700 -0.032 0.000 0.749 220 E HN 0.317 nan 8.360 nan 0.000 0.453 221 L N 0.637 121.830 121.223 -0.050 0.000 1.955 221 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 221 L C 2.438 179.256 176.870 -0.086 0.000 1.072 221 L CA 1.637 56.443 54.840 -0.056 0.000 0.755 221 L CB -1.009 41.026 42.059 -0.040 0.000 0.888 221 L HN 0.034 nan 8.230 nan 0.000 0.432 222 V N -0.515 119.343 119.914 -0.094 0.000 2.231 222 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 222 V C 2.672 178.673 176.094 -0.155 0.000 1.058 222 V CA 2.160 64.369 62.300 -0.151 0.000 1.022 222 V CB -1.277 30.462 31.823 -0.140 0.000 0.640 222 V HN 0.594 nan 8.190 nan 0.000 0.445 223 S N -1.147 114.463 115.700 -0.150 0.000 2.393 223 S HA -0.371 4.099 4.470 -0.000 0.000 0.234 223 S C 2.070 176.401 174.600 -0.447 0.000 1.064 223 S CA 2.433 60.437 58.200 -0.327 0.000 1.088 223 S CB -0.388 62.625 63.200 -0.311 0.000 0.939 223 S HN 0.579 nan 8.310 nan 0.000 0.448 224 K N 0.316 120.571 120.400 -0.241 0.000 2.026 224 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 224 K C 2.086 178.644 176.600 -0.071 0.000 1.048 224 K CA 1.218 57.421 56.287 -0.139 0.000 0.929 224 K CB -0.242 32.211 32.500 -0.078 0.000 0.713 224 K HN 0.293 nan 8.250 nan 0.000 0.439 225 L N 0.309 121.485 121.223 -0.079 0.000 1.989 225 L HA -0.309 4.031 4.340 -0.000 0.000 0.211 225 L C 2.695 179.556 176.870 -0.016 0.000 1.071 225 L CA 1.324 56.133 54.840 -0.052 0.000 0.749 225 L CB -0.596 41.410 42.059 -0.089 0.000 0.890 225 L HN 0.393 nan 8.230 nan 0.000 0.431 226 C N -0.898 118.387 119.300 -0.025 0.000 2.413 226 C HA -0.225 4.235 4.460 -0.000 0.000 0.277 226 C C 2.600 177.704 174.990 0.190 0.000 1.228 226 C CA 0.774 59.836 59.018 0.073 0.000 1.731 226 C CB -1.412 26.400 27.740 0.121 0.000 2.042 226 C HN 0.504 nan 8.230 nan 0.000 0.468 227 H N -0.345 118.738 119.070 0.021 0.000 2.489 227 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 227 H C 2.185 177.525 175.328 0.019 0.000 1.082 227 H CA 1.055 57.119 56.048 0.026 0.000 1.295 227 H CB -0.073 29.704 29.762 0.025 0.000 1.380 227 H HN 0.636 nan 8.280 nan 0.000 0.548 228 E N 0.631 120.911 120.200 0.134 0.000 2.208 228 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 228 E C 1.219 177.854 176.600 0.057 0.000 0.988 228 E CA 0.566 57.011 56.400 0.074 0.000 0.828 228 E CB 0.382 30.108 29.700 0.044 0.000 0.763 228 E HN 0.254 nan 8.360 nan 0.000 0.478 229 K N -1.097 119.342 120.400 0.064 0.000 2.373 229 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 229 K C 0.803 177.436 176.600 0.055 0.000 1.025 229 K CA 0.632 56.950 56.287 0.053 0.000 1.115 229 K CB 1.506 34.036 32.500 0.050 0.000 0.858 229 K HN 0.221 nan 8.250 nan 0.000 0.525 230 G N 1.436 110.269 108.800 0.056 0.000 2.179 230 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 230 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 230 G C 0.411 175.340 174.900 0.048 0.000 0.977 230 G CA 0.275 45.395 45.100 0.033 0.000 0.641 230 G HN 0.523 nan 8.290 nan 0.000 0.533 231 A N -0.333 122.543 122.820 0.092 0.000 2.366 231 A HA 0.750 5.070 4.320 -0.000 0.000 0.249 231 A C 0.512 178.184 177.584 0.145 0.000 1.084 231 A CA 0.155 52.267 52.037 0.125 0.000 0.794 231 A CB 0.478 19.572 19.000 0.157 0.000 1.034 231 A HN 0.856 nan 8.150 nan 0.000 0.491 232 L N 0.783 122.096 121.223 0.150 0.000 2.352 232 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 232 L C -0.714 176.306 176.870 0.251 0.000 1.034 232 L CA -0.738 54.194 54.840 0.154 0.000 0.806 232 L CB 1.910 44.026 42.059 0.094 0.000 1.244 232 L HN 0.419 nan 8.230 nan 0.000 0.447 233 V N 0.972 121.052 119.914 0.277 0.000 2.444 233 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 233 V C -0.766 175.443 176.094 0.191 0.000 1.022 233 V CA -0.622 61.851 62.300 0.288 0.000 0.850 233 V CB 1.642 33.647 31.823 0.304 0.000 0.992 233 V HN 0.829 nan 8.190 nan 0.000 0.426 234 C N 7.492 126.880 119.300 0.148 0.000 2.340 234 C HA 0.720 5.180 4.460 -0.000 0.000 0.323 234 C C -0.660 174.311 174.990 -0.032 0.000 1.260 234 C CA -0.427 58.672 59.018 0.135 0.000 1.464 234 C CB -0.027 27.891 27.740 0.297 0.000 2.156 234 C HN 0.726 nan 8.230 nan 0.000 0.476 235 I N 5.417 125.953 120.570 -0.056 0.000 2.362 235 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 235 I C 0.055 176.061 176.117 -0.186 0.000 0.994 235 I CA -0.044 61.153 61.300 -0.172 0.000 1.158 235 I CB 1.438 39.386 38.000 -0.087 0.000 1.315 235 I HN 0.661 nan 8.210 nan 0.000 0.451 236 D N 5.481 125.714 120.400 -0.278 0.000 2.517 236 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 236 D C 1.160 177.344 176.300 -0.194 0.000 1.158 236 D CA -0.143 53.736 54.000 -0.203 0.000 0.992 236 D CB 0.601 41.315 40.800 -0.144 0.000 1.058 236 D HN 0.749 nan 8.370 nan 0.000 0.516 237 G N 2.339 110.939 108.800 -0.333 0.000 3.295 237 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.231 237 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.231 237 G C 1.386 176.218 174.900 -0.113 0.000 1.277 237 G CA -0.028 44.946 45.100 -0.209 0.000 1.013 237 G HN 0.391 nan 8.290 nan 0.000 0.509 238 T N 1.114 115.621 114.554 -0.078 0.000 2.565 238 T HA -0.258 4.092 4.350 -0.000 0.000 0.265 238 T C 1.907 176.825 174.700 0.364 0.000 1.082 238 T CA 1.516 63.703 62.100 0.144 0.000 1.173 238 T CB -0.366 68.502 68.868 -0.001 0.000 0.864 238 T HN 0.302 nan 8.240 nan 0.000 0.425 239 F N 1.498 121.672 119.950 0.374 0.000 2.120 239 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 239 F C 2.595 178.564 175.800 0.281 0.000 1.095 239 F CA 1.056 59.339 58.000 0.471 0.000 1.249 239 F CB -0.942 38.185 39.000 0.211 0.000 0.995 239 F HN 0.169 nan 8.300 nan 0.000 0.480 240 A N -1.184 121.833 122.820 0.328 0.000 1.845 240 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 240 A C 0.879 178.490 177.584 0.045 0.000 1.195 240 A CA 1.790 53.908 52.037 0.136 0.000 0.616 240 A CB -0.859 18.201 19.000 0.100 0.000 0.832 240 A HN 0.325 nan 8.150 nan 0.000 0.443 241 T N -1.764 112.897 114.554 0.178 0.000 0.542 241 T HA -0.054 4.296 4.350 -0.000 0.000 0.774 241 T C -2.316 172.420 174.700 0.061 0.000 0.992 241 T CA 0.043 62.194 62.100 0.084 0.000 4.076 241 T CB -0.592 68.185 68.868 -0.152 0.000 2.302 241 T HN 0.248 nan 8.240 nan 0.000 0.398 242 P HA -0.056 nan 4.420 nan 0.000 0.224 242 P C 1.524 178.801 177.300 -0.037 0.000 1.142 242 P CA 1.017 64.098 63.100 -0.031 0.000 0.778 242 P CB 0.043 31.664 31.700 -0.132 0.000 0.764 243 L N -0.924 120.264 121.223 -0.057 0.000 2.162 243 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 243 L C 1.844 178.672 176.870 -0.070 0.000 1.086 243 L CA 1.128 55.932 54.840 -0.060 0.000 0.778 243 L CB -0.723 41.301 42.059 -0.059 0.000 0.928 243 L HN -0.043 nan 8.230 nan 0.000 0.446 244 N N 0.229 118.879 118.700 -0.084 0.000 2.412 244 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 244 N C -0.078 175.372 175.510 -0.099 0.000 1.101 244 N CA 0.214 53.192 53.050 -0.120 0.000 0.881 244 N CB 0.385 38.780 38.487 -0.153 0.000 0.969 244 N HN 0.531 nan 8.380 nan 0.000 0.459 245 Q N -1.592 118.179 119.800 -0.048 0.000 2.736 245 Q HA 0.240 4.580 4.340 -0.000 0.000 0.273 245 Q C -1.787 174.216 176.000 0.005 0.000 0.948 245 Q CA -0.894 54.892 55.803 -0.029 0.000 0.854 245 Q CB 0.956 29.679 28.738 -0.026 0.000 1.569 245 Q HN -0.224 nan 8.270 nan 0.000 0.405 246 K N 1.435 121.837 120.400 0.003 0.000 2.606 246 K HA 0.427 4.747 4.320 -0.000 0.000 0.196 246 K C 0.386 176.999 176.600 0.022 0.000 1.048 246 K CA 0.194 56.492 56.287 0.019 0.000 1.017 246 K CB 1.456 33.959 32.500 0.007 0.000 1.413 246 K HN 0.745 nan 8.250 nan 0.000 0.568 247 A N 2.300 125.139 122.820 0.032 0.000 1.927 247 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 247 A C 1.988 179.592 177.584 0.033 0.000 1.185 247 A CA 1.452 53.505 52.037 0.026 0.000 0.639 247 A CB -0.431 18.582 19.000 0.021 0.000 0.820 247 A HN 0.610 nan 8.150 nan 0.000 0.451 248 L N -1.183 120.065 121.223 0.043 0.000 2.079 248 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 248 L C 3.095 179.987 176.870 0.037 0.000 1.081 248 L CA 1.131 55.999 54.840 0.047 0.000 0.752 248 L CB -0.476 41.611 42.059 0.046 0.000 0.896 248 L HN 0.493 nan 8.230 nan 0.000 0.433 249 A N -0.226 122.610 122.820 0.026 0.000 1.930 249 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 249 A C 2.035 179.627 177.584 0.012 0.000 1.175 249 A CA 1.012 53.059 52.037 0.017 0.000 0.627 249 A CB -0.555 18.450 19.000 0.009 0.000 0.815 249 A HN 0.397 nan 8.150 nan 0.000 0.443 250 L N -1.252 119.976 121.223 0.008 0.000 2.622 250 L HA 0.080 4.420 4.340 -0.000 0.000 0.233 250 L C 1.737 178.601 176.870 -0.011 0.000 1.156 250 L CA 0.741 55.579 54.840 -0.003 0.000 0.866 250 L CB -0.570 41.485 42.059 -0.006 0.000 0.980 250 L HN 0.648 nan 8.230 nan 0.000 0.448 251 G N -0.710 108.094 108.800 0.008 0.000 2.253 251 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.209 251 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.209 251 G C 0.509 175.435 174.900 0.043 0.000 0.997 251 G CA -0.153 44.950 45.100 0.005 0.000 0.640 251 G HN 0.468 nan 8.290 nan 0.000 0.496 252 A N 0.551 123.399 122.820 0.047 0.000 2.555 252 A HA 0.443 4.763 4.320 -0.000 0.000 0.233 252 A C 1.246 178.915 177.584 0.142 0.000 1.060 252 A CA 1.238 53.331 52.037 0.093 0.000 0.759 252 A CB 0.215 19.255 19.000 0.067 0.000 0.995 252 A HN 0.232 nan 8.150 nan 0.000 0.506 253 D N 0.278 120.790 120.400 0.187 0.000 2.162 253 D HA 0.117 4.757 4.640 -0.000 0.000 0.205 253 D C 0.113 176.470 176.300 0.095 0.000 0.964 253 D CA 1.353 55.442 54.000 0.147 0.000 0.847 253 D CB 0.060 40.946 40.800 0.143 0.000 0.988 253 D HN 0.485 nan 8.370 nan 0.000 0.480 254 L N 0.422 121.702 121.223 0.094 0.000 2.436 254 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 254 L C -0.876 176.034 176.870 0.066 0.000 0.974 254 L CA -0.780 54.103 54.840 0.073 0.000 0.826 254 L CB 3.344 45.445 42.059 0.069 0.000 1.291 254 L HN -0.315 nan 8.230 nan 0.000 0.406 255 V N 5.056 125.004 119.914 0.056 0.000 2.487 255 V HA 0.721 4.841 4.120 -0.000 0.000 0.298 255 V C -0.992 175.124 176.094 0.037 0.000 1.028 255 V CA -0.437 61.880 62.300 0.028 0.000 0.860 255 V CB 1.886 33.744 31.823 0.058 0.000 0.991 255 V HN 0.615 nan 8.190 nan 0.000 0.427 256 L N 5.046 126.242 121.223 -0.045 0.000 2.323 256 L HA 0.831 5.171 4.340 -0.000 0.000 0.265 256 L C -0.590 176.159 176.870 -0.202 0.000 1.012 256 L CA -0.120 54.715 54.840 -0.009 0.000 0.820 256 L CB 2.292 44.373 42.059 0.036 0.000 1.334 256 L HN 0.707 nan 8.230 nan 0.000 0.427 257 H N 0.107 119.181 119.070 0.006 0.000 2.949 257 H HA 0.453 5.009 4.556 -0.000 0.000 0.356 257 H C -1.131 174.169 175.328 -0.046 0.000 1.212 257 H CA -0.737 55.308 56.048 -0.005 0.000 1.136 257 H CB 2.279 32.042 29.762 0.002 0.000 1.869 257 H HN 0.718 nan 8.280 nan 0.000 0.556 258 S N 0.688 116.419 115.700 0.052 0.000 2.328 258 S HA 0.348 4.818 4.470 -0.000 0.000 0.204 258 S C 1.148 175.689 174.600 -0.099 0.000 1.475 258 S CA -0.069 58.086 58.200 -0.076 0.000 1.148 258 S CB -0.137 62.948 63.200 -0.192 0.000 1.077 258 S HN 0.718 nan 8.310 nan 0.000 0.479 259 A N 3.482 126.269 122.820 -0.056 0.000 2.104 259 A HA -0.121 4.199 4.320 -0.000 0.000 0.223 259 A C 2.143 179.650 177.584 -0.127 0.000 1.164 259 A CA 2.528 54.523 52.037 -0.070 0.000 0.659 259 A CB -1.498 17.466 19.000 -0.060 0.000 0.808 259 A HN 0.770 nan 8.150 nan 0.000 0.465 260 T N 0.167 114.617 114.554 -0.174 0.000 2.685 260 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 260 T C 1.742 176.252 174.700 -0.317 0.000 1.034 260 T CA 1.700 63.665 62.100 -0.224 0.000 1.149 260 T CB -0.161 68.550 68.868 -0.262 0.000 0.860 260 T HN 0.556 nan 8.240 nan 0.000 0.449 261 K N 0.722 120.855 120.400 -0.446 0.000 2.118 261 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 261 K C 1.870 178.210 176.600 -0.433 0.000 1.049 261 K CA 0.764 56.640 56.287 -0.686 0.000 1.016 261 K CB -1.157 30.657 32.500 -1.143 0.000 1.204 261 K HN 0.233 nan 8.250 nan 0.000 0.456 262 F N 1.798 121.657 119.950 -0.152 0.000 2.084 262 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 262 F C 2.594 178.366 175.800 -0.047 0.000 1.111 262 F CA 0.850 58.820 58.000 -0.049 0.000 1.224 262 F CB -1.098 37.914 39.000 0.019 0.000 0.991 262 F HN 0.021 nan 8.300 nan 0.000 0.471 263 L N -0.231 121.070 121.223 0.129 0.000 1.997 263 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 263 L C 2.722 179.611 176.870 0.032 0.000 1.074 263 L CA 1.802 56.664 54.840 0.037 0.000 0.763 263 L CB -1.502 40.540 42.059 -0.029 0.000 0.890 263 L HN 0.326 nan 8.230 nan 0.000 0.434 264 G N -1.601 107.202 108.800 0.005 0.000 2.394 264 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 264 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 264 G C 1.285 176.260 174.900 0.126 0.000 1.165 264 G CA 0.651 45.769 45.100 0.031 0.000 0.784 264 G HN 0.601 nan 8.290 nan 0.000 0.535 265 G N -0.613 108.208 108.800 0.035 0.000 2.269 265 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.277 265 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.277 265 G C 0.556 175.363 174.900 -0.154 0.000 1.008 265 G CA 1.311 46.401 45.100 -0.017 0.000 0.774 265 G HN 0.708 nan 8.290 nan 0.000 0.511 266 H N -1.064 117.977 119.070 -0.048 0.000 3.230 266 H HA 0.243 4.799 4.556 -0.000 0.000 0.259 266 H C 1.192 176.478 175.328 -0.070 0.000 1.195 266 H CA -0.164 55.861 56.048 -0.039 0.000 1.112 266 H CB 0.439 30.184 29.762 -0.028 0.000 1.638 266 H HN 0.283 nan 8.280 nan 0.000 0.624 267 N N 2.107 120.789 118.700 -0.030 0.000 2.727 267 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 267 N C -0.811 174.655 175.510 -0.072 0.000 1.048 267 N CA 1.551 54.546 53.050 -0.092 0.000 0.714 267 N CB -1.001 37.413 38.487 -0.120 0.000 0.959 267 N HN 0.742 nan 8.380 nan 0.000 0.544 268 D N -2.147 118.227 120.400 -0.043 0.000 2.785 268 D HA 0.379 5.019 4.640 -0.000 0.000 0.324 268 D C -0.143 176.127 176.300 -0.050 0.000 1.523 268 D CA -0.437 53.536 54.000 -0.045 0.000 0.789 268 D CB 0.005 40.792 40.800 -0.021 0.000 1.171 268 D HN 0.082 nan 8.370 nan 0.000 0.447 269 V N -0.274 119.600 119.914 -0.066 0.000 3.022 269 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 269 V C -2.063 173.979 176.094 -0.086 0.000 1.584 269 V CA -0.805 61.456 62.300 -0.065 0.000 0.974 269 V CB 1.662 33.456 31.823 -0.049 0.000 1.219 269 V HN 0.198 nan 8.190 nan 0.000 0.450 270 L N 5.228 126.403 121.223 -0.080 0.000 2.331 270 L HA 1.039 5.379 4.340 -0.000 0.000 0.275 270 L C 0.054 176.880 176.870 -0.074 0.000 1.022 270 L CA -0.327 54.458 54.840 -0.092 0.000 0.812 270 L CB 1.683 43.692 42.059 -0.083 0.000 1.257 270 L HN 1.061 nan 8.230 nan 0.000 0.435 271 A N 1.301 124.073 122.820 -0.081 0.000 2.573 271 A HA 0.673 4.993 4.320 -0.000 0.000 0.299 271 A C -0.571 176.974 177.584 -0.065 0.000 1.060 271 A CA -0.167 51.832 52.037 -0.063 0.000 0.736 271 A CB 1.319 20.284 19.000 -0.058 0.000 1.280 271 A HN 0.787 nan 8.150 nan 0.000 0.401 272 G N -0.781 107.986 108.800 -0.055 0.000 2.488 272 G HA2 0.690 4.650 3.960 -0.000 0.000 0.318 272 G HA3 0.690 4.650 3.960 -0.000 0.000 0.318 272 G C -0.329 174.544 174.900 -0.046 0.000 1.188 272 G CA -0.096 44.972 45.100 -0.053 0.000 0.944 272 G HN 2.325 nan 8.290 nan 0.000 0.495 273 C N 0.708 119.995 119.300 -0.023 0.000 2.989 273 C HA 0.674 5.134 4.460 -0.000 0.000 0.397 273 C C -1.259 173.745 174.990 0.024 0.000 1.022 273 C CA -0.942 58.071 59.018 -0.009 0.000 1.232 273 C CB -0.390 27.355 27.740 0.007 0.000 1.638 273 C HN 0.658 nan 8.230 nan 0.000 0.534 274 I N 5.373 125.942 120.570 -0.002 0.000 2.499 274 I HA 0.559 4.729 4.170 -0.000 0.000 0.288 274 I C -0.018 176.110 176.117 0.018 0.000 1.048 274 I CA -0.010 61.299 61.300 0.015 0.000 1.062 274 I CB 2.407 40.396 38.000 -0.019 0.000 1.238 274 I HN 0.786 nan 8.210 nan 0.000 0.426 275 S N 3.357 119.085 115.700 0.046 0.000 2.566 275 S HA 1.004 5.474 4.470 -0.000 0.000 0.298 275 S C -0.054 174.569 174.600 0.038 0.000 1.083 275 S CA -0.762 57.460 58.200 0.036 0.000 0.978 275 S CB 2.503 65.730 63.200 0.044 0.000 1.073 275 S HN 1.060 nan 8.310 nan 0.000 0.491 276 G N 0.810 109.627 108.800 0.028 0.000 2.344 276 G HA2 0.432 4.392 3.960 -0.000 0.000 0.282 276 G HA3 0.432 4.392 3.960 -0.000 0.000 0.282 276 G C -3.577 171.337 174.900 0.024 0.000 1.281 276 G CA -0.749 44.370 45.100 0.032 0.000 0.877 276 G HN 0.549 nan 8.290 nan 0.000 0.494 277 P HA 0.240 nan 4.420 nan 0.000 0.271 277 P C 1.188 178.495 177.300 0.012 0.000 1.218 277 P CA -0.404 62.707 63.100 0.018 0.000 0.780 277 P CB 1.707 33.417 31.700 0.017 0.000 0.901 278 L N 2.707 123.936 121.223 0.010 0.000 1.955 278 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 278 L C 2.625 179.497 176.870 0.004 0.000 1.072 278 L CA 1.888 56.733 54.840 0.008 0.000 0.755 278 L CB -0.495 41.569 42.059 0.009 0.000 0.888 278 L HN 0.468 nan 8.230 nan 0.000 0.432 279 K N -0.315 120.087 120.400 0.003 0.000 2.189 279 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 279 K C 1.898 178.496 176.600 -0.002 0.000 1.046 279 K CA 1.706 57.992 56.287 -0.001 0.000 0.928 279 K CB -0.097 32.401 32.500 -0.002 0.000 0.720 279 K HN 0.398 nan 8.250 nan 0.000 0.458 280 L N -0.659 120.564 121.223 0.000 0.000 2.194 280 L HA -0.098 4.242 4.340 -0.000 0.000 0.197 280 L C 2.384 179.251 176.870 -0.004 0.000 1.106 280 L CA 0.546 55.386 54.840 0.000 0.000 0.785 280 L CB -0.581 41.482 42.059 0.007 0.000 0.960 280 L HN 0.011 nan 8.230 nan 0.000 0.465 281 V N 0.127 120.039 119.914 -0.003 0.000 2.317 281 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 281 V C 2.806 178.887 176.094 -0.021 0.000 1.065 281 V CA 2.588 64.881 62.300 -0.011 0.000 1.049 281 V CB -0.275 31.545 31.823 -0.006 0.000 0.651 281 V HN 0.728 nan 8.190 nan 0.000 0.450 282 S N -1.084 114.607 115.700 -0.015 0.000 2.383 282 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 282 S C 1.939 176.517 174.600 -0.038 0.000 1.030 282 S CA 1.702 59.888 58.200 -0.023 0.000 1.002 282 S CB -0.692 62.502 63.200 -0.009 0.000 0.829 282 S HN 0.759 nan 8.310 nan 0.000 0.467 283 E N 0.991 121.176 120.200 -0.024 0.000 2.153 283 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 283 E C 2.043 178.627 176.600 -0.026 0.000 0.988 283 E CA 1.338 57.725 56.400 -0.021 0.000 0.811 283 E CB -0.256 29.438 29.700 -0.010 0.000 0.746 283 E HN 0.712 nan 8.360 nan 0.000 0.466 284 I N 0.046 120.599 120.570 -0.030 0.000 2.235 284 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 284 I C 2.682 178.778 176.117 -0.036 0.000 1.085 284 I CA 0.654 61.938 61.300 -0.027 0.000 1.378 284 I CB -0.386 37.592 38.000 -0.037 0.000 1.076 284 I HN -0.023 nan 8.210 nan 0.000 0.415 285 R N 1.800 122.253 120.500 -0.080 0.000 2.133 285 R HA -0.234 4.106 4.340 -0.000 0.000 0.247 285 R C 2.052 178.134 176.300 -0.363 0.000 1.151 285 R CA 2.044 58.046 56.100 -0.163 0.000 0.971 285 R CB -0.317 29.882 30.300 -0.169 0.000 0.866 285 R HN 0.327 nan 8.270 nan 0.000 0.447 286 N N 0.264 118.825 118.700 -0.232 0.000 2.025 286 N HA -0.180 4.560 4.740 -0.000 0.000 0.194 286 N C 1.523 177.011 175.510 -0.036 0.000 1.044 286 N CA 1.512 54.465 53.050 -0.162 0.000 0.851 286 N CB -0.494 37.958 38.487 -0.057 0.000 1.036 286 N HN 0.230 nan 8.380 nan 0.000 0.422 287 L N 0.631 121.858 121.223 0.007 0.000 2.131 287 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 287 L C 2.103 179.041 176.870 0.112 0.000 1.092 287 L CA 1.804 56.679 54.840 0.059 0.000 0.759 287 L CB -1.051 41.038 42.059 0.051 0.000 0.903 287 L HN 0.307 nan 8.230 nan 0.000 0.435 288 H N -1.141 117.930 119.070 0.002 0.000 2.421 288 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 288 H C 1.837 177.291 175.328 0.210 0.000 1.087 288 H CA 2.133 58.218 56.048 0.061 0.000 1.330 288 H CB -0.340 29.433 29.762 0.018 0.000 1.388 288 H HN 0.639 nan 8.280 nan 0.000 0.526 289 H N -1.289 117.823 119.070 0.071 0.000 2.567 289 H HA 0.034 4.590 4.556 -0.000 0.000 0.276 289 H C 1.324 176.746 175.328 0.156 0.000 1.016 289 H CA 0.641 56.773 56.048 0.139 0.000 1.186 289 H CB 0.462 30.340 29.762 0.193 0.000 1.351 289 H HN 0.403 nan 8.280 nan 0.000 0.605 290 I N -0.600 120.084 120.570 0.189 0.000 3.366 290 I HA -0.108 4.061 4.170 -0.000 0.000 0.267 290 I C 1.547 177.713 176.117 0.083 0.000 1.149 290 I CA 0.188 61.571 61.300 0.139 0.000 1.436 290 I CB 0.286 38.355 38.000 0.115 0.000 1.379 290 I HN 0.108 nan 8.210 nan 0.000 0.460 291 L N 1.512 122.776 121.223 0.069 0.000 2.549 291 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 291 L C 1.095 177.981 176.870 0.027 0.000 1.162 291 L CA 0.710 55.585 54.840 0.058 0.000 0.834 291 L CB -1.406 40.702 42.059 0.081 0.000 0.947 291 L HN 0.552 nan 8.230 nan 0.000 0.452 292 G N 0.986 109.772 108.800 -0.024 0.000 2.386 292 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.295 292 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.295 292 G C 0.659 175.530 174.900 -0.049 0.000 0.979 292 G CA 0.258 45.315 45.100 -0.072 0.000 1.193 292 G HN 0.564 nan 8.290 nan 0.000 0.508 293 G N -0.378 108.406 108.800 -0.026 0.000 3.609 293 G HA2 0.652 4.612 3.960 -0.000 0.000 0.280 293 G HA3 0.652 4.612 3.960 -0.000 0.000 0.280 293 G C 0.963 175.978 174.900 0.192 0.000 1.155 293 G CA 0.840 46.009 45.100 0.116 0.000 0.876 293 G HN 1.741 nan 8.290 nan 0.000 0.535 294 A N 0.004 122.865 122.820 0.067 0.000 2.632 294 A HA 0.267 4.587 4.320 -0.000 0.000 0.229 294 A C 0.044 177.670 177.584 0.070 0.000 1.047 294 A CA 0.257 52.351 52.037 0.095 0.000 0.754 294 A CB 0.295 19.268 19.000 -0.046 0.000 0.969 294 A HN 0.836 nan 8.150 nan 0.000 0.509 295 L N 2.425 123.686 121.223 0.063 0.000 2.295 295 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 295 L C 0.379 177.237 176.870 -0.021 0.000 1.035 295 L CA -0.522 54.327 54.840 0.013 0.000 0.806 295 L CB 1.104 43.167 42.059 0.008 0.000 1.214 295 L HN 0.828 nan 8.230 nan 0.000 0.426 296 N N 5.347 124.028 118.700 -0.032 0.000 2.513 296 N HA 0.107 4.847 4.740 -0.000 0.000 0.268 296 N C -1.955 173.532 175.510 -0.038 0.000 1.180 296 N CA -1.089 51.933 53.050 -0.047 0.000 0.948 296 N CB 1.630 40.089 38.487 -0.047 0.000 1.083 296 N HN 0.478 nan 8.380 nan 0.000 0.455 297 P HA -0.178 nan 4.420 nan 0.000 0.215 297 P C 0.943 178.246 177.300 0.004 0.000 1.163 297 P CA 1.484 64.567 63.100 -0.030 0.000 0.894 297 P CB 0.175 31.846 31.700 -0.048 0.000 0.791 298 N N -0.543 118.148 118.700 -0.015 0.000 2.094 298 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 298 N C 1.723 177.255 175.510 0.037 0.000 1.023 298 N CA 1.766 54.816 53.050 -0.000 0.000 0.857 298 N CB -0.706 37.761 38.487 -0.033 0.000 1.013 298 N HN 0.107 nan 8.380 nan 0.000 0.426 299 A N 1.528 124.352 122.820 0.006 0.000 1.858 299 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 299 A C 2.497 180.086 177.584 0.008 0.000 1.190 299 A CA 2.101 54.138 52.037 -0.001 0.000 0.617 299 A CB -1.039 17.948 19.000 -0.021 0.000 0.827 299 A HN 0.342 nan 8.150 nan 0.000 0.443 300 A N -1.180 121.644 122.820 0.006 0.000 1.869 300 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 300 A C 2.163 179.749 177.584 0.003 0.000 1.203 300 A CA 2.099 54.133 52.037 -0.005 0.000 0.638 300 A CB -1.247 17.750 19.000 -0.005 0.000 0.831 300 A HN 0.855 nan 8.150 nan 0.000 0.450 301 Y N 0.441 120.706 120.300 -0.058 0.000 2.069 301 Y HA -0.269 4.281 4.550 -0.000 0.000 0.278 301 Y C 2.108 177.970 175.900 -0.064 0.000 1.175 301 Y CA 2.186 60.251 58.100 -0.058 0.000 1.134 301 Y CB -0.431 37.995 38.460 -0.055 0.000 0.965 301 Y HN 0.248 nan 8.280 nan 0.000 0.498 302 L N -0.563 120.720 121.223 0.100 0.000 2.137 302 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 302 L C 2.349 179.141 176.870 -0.129 0.000 1.085 302 L CA 1.640 56.475 54.840 -0.009 0.000 0.760 302 L CB -0.550 41.517 42.059 0.014 0.000 0.893 302 L HN 0.344 nan 8.230 nan 0.000 0.434 303 I N -0.549 119.954 120.570 -0.111 0.000 2.286 303 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 303 I C 2.294 178.317 176.117 -0.157 0.000 1.104 303 I CA 1.106 62.343 61.300 -0.105 0.000 1.397 303 I CB -0.064 37.889 38.000 -0.079 0.000 1.072 303 I HN 0.087 nan 8.210 nan 0.000 0.417 304 I N -0.125 120.304 120.570 -0.234 0.000 2.208 304 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 304 I C 2.697 178.621 176.117 -0.323 0.000 1.097 304 I CA 1.343 62.474 61.300 -0.281 0.000 1.363 304 I CB -0.529 37.255 38.000 -0.359 0.000 1.051 304 I HN 0.202 nan 8.210 nan 0.000 0.413 305 R N 0.911 121.133 120.500 -0.463 0.000 2.081 305 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 305 R C 2.362 178.550 176.300 -0.187 0.000 1.131 305 R CA 1.652 57.532 56.100 -0.368 0.000 0.960 305 R CB -0.533 29.532 30.300 -0.391 0.000 0.856 305 R HN 0.451 nan 8.270 nan 0.000 0.436 306 G N 0.352 109.065 108.800 -0.146 0.000 2.408 306 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.217 306 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.217 306 G C 1.364 176.296 174.900 0.054 0.000 1.150 306 G CA 0.425 45.533 45.100 0.012 0.000 0.776 306 G HN 0.241 nan 8.290 nan 0.000 0.542 307 M N 0.277 119.867 119.600 -0.017 0.000 2.630 307 M HA 0.102 4.582 4.480 -0.000 0.000 0.254 307 M C 2.041 178.346 176.300 0.009 0.000 1.092 307 M CA 0.468 55.765 55.300 -0.005 0.000 1.087 307 M CB 0.099 32.665 32.600 -0.057 0.000 1.453 307 M HN -0.008 nan 8.290 nan 0.000 0.509 308 K N 0.182 120.574 120.400 -0.013 0.000 2.280 308 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 308 K C 1.391 178.062 176.600 0.118 0.000 1.047 308 K CA 1.431 57.719 56.287 0.002 0.000 0.942 308 K CB -0.346 32.127 32.500 -0.044 0.000 0.739 308 K HN 0.411 nan 8.250 nan 0.000 0.457 309 T N -1.948 112.685 114.554 0.131 0.000 3.487 309 T HA 0.160 4.510 4.350 -0.000 0.000 0.287 309 T C 1.047 175.837 174.700 0.149 0.000 1.004 309 T CA -0.464 61.713 62.100 0.128 0.000 0.977 309 T CB 0.009 68.912 68.868 0.059 0.000 1.180 309 T HN -0.114 nan 8.240 nan 0.000 0.490 310 L N 2.734 124.107 121.223 0.250 0.000 1.976 310 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 310 L C 2.651 179.649 176.870 0.214 0.000 1.071 310 L CA 2.366 57.317 54.840 0.185 0.000 0.746 310 L CB -0.899 41.224 42.059 0.106 0.000 0.890 310 L HN 0.657 nan 8.230 nan 0.000 0.432 311 H N -0.052 119.016 119.070 -0.004 0.000 2.252 311 H HA -0.231 4.325 4.556 -0.000 0.000 0.292 311 H C 2.299 177.630 175.328 0.004 0.000 1.082 311 H CA 2.217 58.261 56.048 -0.007 0.000 1.229 311 H CB -1.626 28.134 29.762 -0.002 0.000 1.353 311 H HN 0.373 nan 8.280 nan 0.000 0.488 312 L N 0.341 121.292 121.223 -0.453 0.000 2.054 312 L HA -0.267 4.073 4.340 -0.000 0.000 0.220 312 L C 3.048 179.863 176.870 -0.092 0.000 1.081 312 L CA 2.279 56.940 54.840 -0.298 0.000 0.780 312 L CB -0.712 41.137 42.059 -0.350 0.000 0.893 312 L HN 0.273 nan 8.230 nan 0.000 0.438 313 R N -0.555 119.922 120.500 -0.037 0.000 2.062 313 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 313 R C 2.284 178.613 176.300 0.048 0.000 1.136 313 R CA 1.335 57.449 56.100 0.024 0.000 0.948 313 R CB -0.483 29.846 30.300 0.048 0.000 0.845 313 R HN 0.193 nan 8.270 nan 0.000 0.430 314 V N 1.297 121.230 119.914 0.030 0.000 2.255 314 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 314 V C 2.402 178.500 176.094 0.007 0.000 1.051 314 V CA 1.860 64.153 62.300 -0.012 0.000 1.018 314 V CB -0.697 31.089 31.823 -0.062 0.000 0.641 314 V HN 0.390 nan 8.190 nan 0.000 0.445 315 Q N -0.463 119.340 119.800 0.005 0.000 2.012 315 Q HA -0.405 3.935 4.340 -0.000 0.000 0.211 315 Q C 2.427 178.434 176.000 0.012 0.000 1.009 315 Q CA 2.838 58.643 55.803 0.003 0.000 0.866 315 Q CB -0.275 28.459 28.738 -0.007 0.000 0.945 315 Q HN 0.735 nan 8.270 nan 0.000 0.414 316 Q N 0.183 119.994 119.800 0.018 0.000 2.096 316 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 316 Q C 1.860 177.899 176.000 0.064 0.000 0.982 316 Q CA 2.074 57.896 55.803 0.031 0.000 0.850 316 Q CB -0.033 28.730 28.738 0.042 0.000 0.901 316 Q HN 0.406 nan 8.270 nan 0.000 0.422 317 Q N -0.463 119.401 119.800 0.106 0.000 2.079 317 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 317 Q C 1.978 178.070 176.000 0.155 0.000 0.974 317 Q CA 1.133 57.043 55.803 0.179 0.000 0.840 317 Q CB -0.147 28.749 28.738 0.262 0.000 0.898 317 Q HN 0.436 nan 8.270 nan 0.000 0.430 318 N N 0.323 119.091 118.700 0.113 0.000 2.137 318 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 318 N C 1.671 177.248 175.510 0.111 0.000 1.017 318 N CA 1.452 54.585 53.050 0.138 0.000 0.859 318 N CB -0.122 38.405 38.487 0.067 0.000 1.002 318 N HN 0.104 nan 8.380 nan 0.000 0.428 319 S N -0.224 115.490 115.700 0.024 0.000 2.331 319 S HA -0.051 4.419 4.470 -0.000 0.000 0.208 319 S C 2.004 176.508 174.600 -0.161 0.000 1.032 319 S CA 1.387 59.545 58.200 -0.069 0.000 0.991 319 S CB -0.945 62.190 63.200 -0.107 0.000 0.980 319 S HN 0.300 nan 8.310 nan 0.000 0.433 320 T N 3.066 117.532 114.554 -0.146 0.000 2.616 320 T HA -0.324 4.026 4.350 -0.000 0.000 0.261 320 T C 1.992 176.458 174.700 -0.390 0.000 1.105 320 T CA 1.927 63.948 62.100 -0.132 0.000 1.159 320 T CB -1.011 67.867 68.868 0.016 0.000 0.856 320 T HN 0.503 nan 8.240 nan 0.000 0.449 321 A N 1.358 123.944 122.820 -0.389 0.000 1.849 321 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 321 A C 2.282 179.534 177.584 -0.554 0.000 1.202 321 A CA 2.109 53.852 52.037 -0.490 0.000 0.629 321 A CB -1.128 17.906 19.000 0.058 0.000 0.834 321 A HN 0.435 nan 8.150 nan 0.000 0.447 322 L N 0.033 121.014 121.223 -0.402 0.000 1.978 322 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 322 L C 2.497 179.187 176.870 -0.300 0.000 1.075 322 L CA 2.471 57.083 54.840 -0.379 0.000 0.767 322 L CB -0.890 41.159 42.059 -0.017 0.000 0.890 322 L HN 0.421 nan 8.230 nan 0.000 0.434 323 R N -1.423 118.922 120.500 -0.258 0.000 2.094 323 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 323 R C 2.201 178.443 176.300 -0.097 0.000 1.137 323 R CA 1.812 57.781 56.100 -0.219 0.000 0.943 323 R CB -0.587 29.426 30.300 -0.478 0.000 0.850 323 R HN 0.377 nan 8.270 nan 0.000 0.433 324 M N 0.346 119.886 119.600 -0.100 0.000 2.108 324 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 324 M C 2.391 178.583 176.300 -0.180 0.000 1.066 324 M CA 1.601 56.809 55.300 -0.154 0.000 1.107 324 M CB -1.189 31.079 32.600 -0.554 0.000 1.356 324 M HN 0.203 nan 8.290 nan 0.000 0.406 325 A N 0.069 122.738 122.820 -0.251 0.000 1.849 325 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 325 A C 2.062 179.565 177.584 -0.135 0.000 1.202 325 A CA 2.172 54.091 52.037 -0.197 0.000 0.629 325 A CB -0.988 17.787 19.000 -0.374 0.000 0.834 325 A HN 0.573 nan 8.150 nan 0.000 0.447 326 E N -0.468 119.653 120.200 -0.132 0.000 2.048 326 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 326 E C 1.962 178.518 176.600 -0.072 0.000 1.021 326 E CA 1.613 57.959 56.400 -0.090 0.000 0.825 326 E CB -0.439 29.212 29.700 -0.082 0.000 0.756 326 E HN 0.679 nan 8.360 nan 0.000 0.454 327 I N 0.911 121.444 120.570 -0.062 0.000 2.194 327 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 327 I C 2.486 178.565 176.117 -0.062 0.000 1.093 327 I CA 1.160 62.436 61.300 -0.041 0.000 1.355 327 I CB -0.355 37.633 38.000 -0.021 0.000 1.046 327 I HN 0.180 nan 8.210 nan 0.000 0.413 328 L N 0.303 121.448 121.223 -0.129 0.000 2.027 328 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 328 L C 2.623 179.413 176.870 -0.133 0.000 1.074 328 L CA 1.509 56.218 54.840 -0.218 0.000 0.745 328 L CB -0.512 41.316 42.059 -0.385 0.000 0.898 328 L HN 0.269 nan 8.230 nan 0.000 0.433 329 E N 0.293 120.437 120.200 -0.094 0.000 2.085 329 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 329 E C 2.140 178.708 176.600 -0.054 0.000 0.994 329 E CA 1.467 57.827 56.400 -0.066 0.000 0.801 329 E CB -0.041 29.622 29.700 -0.062 0.000 0.743 329 E HN 0.443 nan 8.360 nan 0.000 0.453 330 A N 0.817 123.610 122.820 -0.045 0.000 1.969 330 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 330 A C 1.214 178.777 177.584 -0.036 0.000 1.169 330 A CA 0.775 52.787 52.037 -0.043 0.000 0.635 330 A CB -0.740 18.237 19.000 -0.040 0.000 0.810 330 A HN 0.484 nan 8.150 nan 0.000 0.445 331 H N 0.820 119.826 119.070 -0.106 0.000 3.038 331 H HA 0.013 4.569 4.556 -0.000 0.000 0.338 331 H C -1.392 173.878 175.328 -0.096 0.000 1.041 331 H CA -0.248 55.735 56.048 -0.108 0.000 1.394 331 H CB 1.075 30.748 29.762 -0.148 0.000 1.357 331 H HN 0.159 nan 8.280 nan 0.000 0.600 332 P HA -0.059 nan 4.420 nan 0.000 0.218 332 P C 0.800 178.093 177.300 -0.011 0.000 1.152 332 P CA 1.154 64.153 63.100 -0.168 0.000 0.826 332 P CB 0.362 31.921 31.700 -0.234 0.000 0.790 333 K N -0.447 120.051 120.400 0.163 0.000 2.525 333 K HA 0.098 4.418 4.320 -0.000 0.000 0.192 333 K C 0.251 176.911 176.600 0.100 0.000 1.029 333 K CA 0.194 56.582 56.287 0.168 0.000 1.029 333 K CB -0.114 32.511 32.500 0.208 0.000 0.814 333 K HN -0.013 nan 8.250 nan 0.000 0.503 334 V N 1.689 121.672 119.914 0.116 0.000 2.320 334 V HA 0.151 4.271 4.120 -0.000 0.000 0.265 334 V C 1.114 177.238 176.094 0.051 0.000 1.048 334 V CA -0.374 61.936 62.300 0.017 0.000 0.865 334 V CB 1.000 32.760 31.823 -0.105 0.000 1.043 334 V HN 0.165 nan 8.190 nan 0.000 0.474 335 R N 2.821 123.377 120.500 0.095 0.000 2.083 335 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 335 R C 0.834 177.195 176.300 0.101 0.000 1.137 335 R CA 1.629 57.785 56.100 0.093 0.000 0.951 335 R CB 0.109 30.487 30.300 0.130 0.000 0.851 335 R HN 0.751 nan 8.270 nan 0.000 0.434 336 H N -1.911 117.194 119.070 0.058 0.000 3.037 336 H HA 0.455 5.011 4.556 -0.000 0.000 0.355 336 H C -1.832 173.501 175.328 0.008 0.000 1.263 336 H CA -0.845 55.179 56.048 -0.039 0.000 1.129 336 H CB 1.879 31.576 29.762 -0.108 0.000 1.861 336 H HN -0.094 nan 8.280 nan 0.000 0.546 337 V N 3.921 124.064 119.914 0.381 0.000 2.623 337 V HA 0.265 4.385 4.120 -0.000 0.000 0.304 337 V C -1.228 174.910 176.094 0.074 0.000 1.054 337 V CA -0.673 61.779 62.300 0.254 0.000 0.882 337 V CB 1.572 33.499 31.823 0.173 0.000 1.002 337 V HN 0.569 nan 8.190 nan 0.000 0.424 338 Y N 4.740 125.244 120.300 0.341 0.000 2.342 338 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 338 Y C -0.547 175.619 175.900 0.443 0.000 0.965 338 Y CA -0.722 57.569 58.100 0.319 0.000 1.159 338 Y CB 1.297 39.915 38.460 0.263 0.000 1.157 338 Y HN 0.644 nan 8.280 nan 0.000 0.486 339 Y N 5.146 125.695 120.300 0.415 0.000 2.294 339 Y HA 0.266 4.816 4.550 -0.000 0.000 0.316 339 Y C -2.512 173.362 175.900 -0.042 0.000 1.265 339 Y CA -2.408 55.808 58.100 0.193 0.000 1.149 339 Y CB 2.047 40.577 38.460 0.117 0.000 1.293 339 Y HN 0.268 nan 8.280 nan 0.000 0.416 340 P HA -0.095 nan 4.420 nan 0.000 0.220 340 P C 1.360 178.124 177.300 -0.893 0.000 1.144 340 P CA 2.232 64.798 63.100 -0.889 0.000 0.800 340 P CB 0.294 31.657 31.700 -0.562 0.000 0.772 341 G N -0.566 107.523 108.800 -1.184 0.000 2.408 341 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 341 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 341 G C 0.563 175.029 174.900 -0.723 0.000 1.150 341 G CA 0.119 44.444 45.100 -1.292 0.000 0.776 341 G HN 0.210 nan 8.290 nan 0.000 0.542 342 L N 0.603 121.642 121.223 -0.306 0.000 2.467 342 L HA 0.086 4.426 4.340 -0.000 0.000 0.270 342 L C 1.712 178.261 176.870 -0.535 0.000 1.205 342 L CA -0.323 54.341 54.840 -0.292 0.000 0.828 342 L CB 0.629 42.665 42.059 -0.039 0.000 1.101 342 L HN 0.205 nan 8.230 nan 0.000 0.479 343 Q N 0.793 120.366 119.800 -0.378 0.000 2.297 343 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 343 Q C 1.961 177.977 176.000 0.026 0.000 0.962 343 Q CA 1.330 57.043 55.803 -0.149 0.000 0.879 343 Q CB 0.111 28.845 28.738 -0.006 0.000 0.947 343 Q HN 0.848 nan 8.270 nan 0.000 0.462 344 S N 0.015 115.711 115.700 -0.008 0.000 2.428 344 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 344 S C 0.884 175.539 174.600 0.091 0.000 1.014 344 S CA 0.218 58.432 58.200 0.024 0.000 0.957 344 S CB -0.368 62.818 63.200 -0.024 0.000 0.784 344 S HN 0.393 nan 8.310 nan 0.000 0.499 345 H N 3.782 122.875 119.070 0.038 0.000 2.964 345 H HA 0.102 4.658 4.556 -0.000 0.000 0.328 345 H C -1.812 173.600 175.328 0.140 0.000 1.030 345 H CA -1.334 54.767 56.048 0.088 0.000 1.445 345 H CB 0.898 30.693 29.762 0.055 0.000 1.449 345 H HN -0.037 nan 8.280 nan 0.000 0.581 346 P HA -0.193 nan 4.420 nan 0.000 0.217 346 P C 0.420 177.916 177.300 0.328 0.000 1.158 346 P CA 1.678 64.840 63.100 0.105 0.000 0.887 346 P CB 0.274 31.948 31.700 -0.043 0.000 0.792 347 E N -1.923 118.557 120.200 0.468 0.000 2.499 347 E HA 0.011 4.361 4.350 -0.000 0.000 0.207 347 E C 0.998 177.674 176.600 0.126 0.000 1.034 347 E CA -0.202 56.319 56.400 0.202 0.000 1.098 347 E CB -0.879 28.883 29.700 0.103 0.000 1.148 347 E HN 0.400 nan 8.360 nan 0.000 0.447 348 H N 2.830 122.033 119.070 0.221 0.000 2.421 348 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 348 H C 1.966 177.349 175.328 0.091 0.000 1.087 348 H CA 2.387 58.480 56.048 0.075 0.000 1.330 348 H CB -0.053 29.767 29.762 0.097 0.000 1.388 348 H HN 0.390 nan 8.280 nan 0.000 0.526 349 H N -0.709 118.264 119.070 -0.162 0.000 2.389 349 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 349 H C 2.316 177.585 175.328 -0.099 0.000 1.081 349 H CA 1.409 57.333 56.048 -0.207 0.000 1.345 349 H CB -0.762 28.944 29.762 -0.094 0.000 1.393 349 H HN 0.454 nan 8.280 nan 0.000 0.520 350 I N 1.443 121.698 120.570 -0.524 0.000 2.193 350 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 350 I C 3.092 179.138 176.117 -0.118 0.000 1.084 350 I CA 0.965 62.083 61.300 -0.303 0.000 1.365 350 I CB -0.496 37.307 38.000 -0.328 0.000 1.064 350 I HN 0.283 nan 8.210 nan 0.000 0.410 351 A N 0.882 123.661 122.820 -0.068 0.000 1.884 351 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 351 A C 2.371 180.055 177.584 0.168 0.000 1.197 351 A CA 2.104 54.194 52.037 0.088 0.000 0.637 351 A CB -0.690 18.415 19.000 0.175 0.000 0.827 351 A HN 0.326 nan 8.150 nan 0.000 0.450 352 K N -0.477 120.001 120.400 0.129 0.000 2.280 352 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 352 K C 2.067 178.687 176.600 0.034 0.000 1.047 352 K CA 1.594 57.953 56.287 0.121 0.000 0.942 352 K CB -0.072 32.385 32.500 -0.071 0.000 0.739 352 K HN 0.657 nan 8.250 nan 0.000 0.457 353 K N 0.444 120.839 120.400 -0.007 0.000 2.308 353 K HA -0.073 4.247 4.320 -0.000 0.000 0.197 353 K C 1.563 178.150 176.600 -0.022 0.000 1.049 353 K CA 0.684 56.962 56.287 -0.015 0.000 0.991 353 K CB 0.296 32.784 32.500 -0.020 0.000 0.836 353 K HN 0.169 nan 8.250 nan 0.000 0.500 354 Q N -0.201 119.581 119.800 -0.029 0.000 2.280 354 Q HA 0.258 4.598 4.340 -0.000 0.000 0.228 354 Q C 0.472 176.440 176.000 -0.053 0.000 0.857 354 Q CA -0.275 55.508 55.803 -0.035 0.000 0.939 354 Q CB 0.370 29.089 28.738 -0.031 0.000 1.114 354 Q HN 0.137 nan 8.270 nan 0.000 0.514 355 M N 0.716 120.269 119.600 -0.078 0.000 2.811 355 M HA 0.363 4.843 4.480 -0.000 0.000 0.303 355 M C 0.332 176.498 176.300 -0.224 0.000 1.227 355 M CA -0.178 55.025 55.300 -0.162 0.000 0.874 355 M CB 2.029 34.492 32.600 -0.228 0.000 1.681 355 M HN 0.128 nan 8.290 nan 0.000 0.500 356 T N -3.356 111.016 114.554 -0.302 0.000 2.986 356 T HA 0.426 4.776 4.350 -0.000 0.000 0.264 356 T C 0.316 174.761 174.700 -0.425 0.000 0.964 356 T CA 0.135 62.071 62.100 -0.273 0.000 0.895 356 T CB 0.360 69.138 68.868 -0.150 0.000 1.163 356 T HN 0.834 nan 8.240 nan 0.000 0.517 357 G N 0.110 108.545 108.800 -0.609 0.000 2.766 357 G HA2 0.585 4.545 3.960 -0.000 0.000 0.288 357 G HA3 0.585 4.545 3.960 -0.000 0.000 0.288 357 G C -1.320 173.016 174.900 -0.939 0.000 1.408 357 G CA -0.964 43.757 45.100 -0.631 0.000 0.852 357 G HN 0.116 nan 8.290 nan 0.000 0.487 358 F N 0.679 120.635 119.950 0.010 0.000 2.777 358 F HA 0.528 5.055 4.527 -0.000 0.000 0.361 358 F C 1.157 176.948 175.800 -0.014 0.000 1.254 358 F CA -0.156 57.769 58.000 -0.125 0.000 1.181 358 F CB 0.816 39.590 39.000 -0.376 0.000 1.082 358 F HN 1.102 nan 8.300 nan 0.000 0.510 359 G N 0.710 109.601 108.800 0.153 0.000 2.806 359 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.236 359 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.236 359 G C 0.850 176.005 174.900 0.425 0.000 1.387 359 G CA -0.258 44.969 45.100 0.211 0.000 0.884 359 G HN 0.777 nan 8.290 nan 0.000 0.560 360 G N -0.674 108.447 108.800 0.535 0.000 3.377 360 G HA2 0.691 4.651 3.960 -0.000 0.000 0.257 360 G HA3 0.691 4.651 3.960 -0.000 0.000 0.257 360 G C 0.536 175.864 174.900 0.713 0.000 1.038 360 G CA 1.223 46.689 45.100 0.610 0.000 0.809 360 G HN 1.880 nan 8.290 nan 0.000 0.526 361 A N 0.370 123.586 122.820 0.659 0.000 2.301 361 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 361 A C -0.865 177.024 177.584 0.508 0.000 1.185 361 A CA -0.317 52.009 52.037 0.482 0.000 0.830 361 A CB 1.476 20.681 19.000 0.342 0.000 1.112 361 A HN 0.306 nan 8.150 nan 0.000 0.508 362 V N 2.413 122.595 119.914 0.445 0.000 2.525 362 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 362 V C -0.018 176.299 176.094 0.371 0.000 1.034 362 V CA -0.393 62.210 62.300 0.505 0.000 0.863 362 V CB 1.922 34.132 31.823 0.645 0.000 0.999 362 V HN 0.907 nan 8.190 nan 0.000 0.423 363 S N 5.031 120.939 115.700 0.347 0.000 2.501 363 S HA 0.943 5.413 4.470 -0.000 0.000 0.301 363 S C -0.855 174.043 174.600 0.497 0.000 1.096 363 S CA -0.477 57.828 58.200 0.176 0.000 1.063 363 S CB 1.296 64.486 63.200 -0.016 0.000 1.042 363 S HN 0.701 nan 8.310 nan 0.000 0.494 364 F N -0.604 119.567 119.950 0.369 0.000 2.688 364 F HA 0.554 5.081 4.527 -0.000 0.000 0.308 364 F C -0.953 175.035 175.800 0.313 0.000 1.117 364 F CA -1.121 57.117 58.000 0.397 0.000 0.976 364 F CB 0.878 40.033 39.000 0.257 0.000 1.291 364 F HN 0.386 nan 8.300 nan 0.000 0.439 365 E N 2.320 122.847 120.200 0.545 0.000 2.266 365 E HA 0.569 4.919 4.350 -0.000 0.000 0.277 365 E C -0.957 175.856 176.600 0.356 0.000 1.018 365 E CA -1.158 55.463 56.400 0.369 0.000 0.840 365 E CB 2.679 32.584 29.700 0.342 0.000 1.082 365 E HN 0.463 nan 8.360 nan 0.000 0.395 366 V N 1.750 121.818 119.914 0.255 0.000 2.617 366 V HA 0.015 4.135 4.120 -0.000 0.000 0.298 366 V C 0.103 176.266 176.094 0.116 0.000 1.048 366 V CA -0.586 61.813 62.300 0.165 0.000 0.964 366 V CB 1.568 33.454 31.823 0.105 0.000 1.004 366 V HN 0.689 nan 8.190 nan 0.000 0.466 367 D N 2.554 122.999 120.400 0.075 0.000 2.545 367 D HA 0.473 5.113 4.640 -0.000 0.000 0.227 367 D C 0.363 176.698 176.300 0.059 0.000 1.150 367 D CA 1.039 55.078 54.000 0.065 0.000 1.046 367 D CB -0.367 40.462 40.800 0.048 0.000 1.098 367 D HN 0.799 nan 8.370 nan 0.000 0.502 368 G N 1.735 110.578 108.800 0.071 0.000 2.529 368 G HA2 0.305 4.265 3.960 -0.000 0.000 0.238 368 G HA3 0.305 4.265 3.960 -0.000 0.000 0.238 368 G C -1.391 173.556 174.900 0.077 0.000 1.207 368 G CA -0.308 44.833 45.100 0.069 0.000 0.928 368 G HN 0.360 nan 8.290 nan 0.000 0.495 369 D N -1.195 119.252 120.400 0.079 0.000 2.758 369 D HA 0.370 5.010 4.640 -0.000 0.000 0.279 369 D C 1.361 177.717 176.300 0.093 0.000 1.111 369 D CA -0.720 53.330 54.000 0.083 0.000 1.109 369 D CB 0.751 41.595 40.800 0.074 0.000 1.428 369 D HN 0.369 nan 8.370 nan 0.000 0.586 370 L N -0.180 121.104 121.223 0.101 0.000 1.981 370 L HA -0.223 4.117 4.340 -0.000 0.000 0.237 370 L C 2.336 179.254 176.870 0.080 0.000 1.095 370 L CA 1.689 56.593 54.840 0.106 0.000 0.820 370 L CB -0.956 41.188 42.059 0.142 0.000 0.914 370 L HN 0.468 nan 8.230 nan 0.000 0.442 371 L N -0.241 121.025 121.223 0.072 0.000 2.064 371 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 371 L C 2.590 179.499 176.870 0.065 0.000 1.077 371 L CA 2.339 57.212 54.840 0.055 0.000 0.766 371 L CB -1.781 40.310 42.059 0.054 0.000 0.890 371 L HN 0.467 nan 8.230 nan 0.000 0.435 372 T N -1.141 113.459 114.554 0.077 0.000 2.614 372 T HA -0.167 4.183 4.350 -0.000 0.000 0.263 372 T C 1.848 176.623 174.700 0.125 0.000 1.055 372 T CA 1.977 64.131 62.100 0.089 0.000 1.162 372 T CB -0.312 68.605 68.868 0.081 0.000 0.863 372 T HN 0.318 nan 8.240 nan 0.000 0.414 373 T N 2.080 116.713 114.554 0.132 0.000 2.685 373 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 373 T C 2.284 177.100 174.700 0.194 0.000 1.034 373 T CA 1.335 63.548 62.100 0.188 0.000 1.149 373 T CB -0.643 68.316 68.868 0.153 0.000 0.860 373 T HN 0.439 nan 8.240 nan 0.000 0.449 374 A N 1.515 124.396 122.820 0.103 0.000 1.865 374 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 374 A C 2.205 179.823 177.584 0.057 0.000 1.191 374 A CA 2.185 54.249 52.037 0.044 0.000 0.623 374 A CB -0.662 18.340 19.000 0.002 0.000 0.826 374 A HN 0.510 nan 8.150 nan 0.000 0.444 375 K N -1.562 118.889 120.400 0.086 0.000 2.113 375 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 375 K C 1.757 178.443 176.600 0.143 0.000 1.047 375 K CA 1.842 58.183 56.287 0.090 0.000 0.928 375 K CB -0.350 32.208 32.500 0.096 0.000 0.716 375 K HN 0.443 nan 8.250 nan 0.000 0.446 376 F N 1.559 121.530 119.950 0.035 0.000 2.014 376 F HA -0.234 4.293 4.527 -0.000 0.000 0.295 376 F C 2.060 177.885 175.800 0.042 0.000 1.145 376 F CA 1.900 59.931 58.000 0.052 0.000 1.178 376 F CB -1.185 37.868 39.000 0.087 0.000 0.972 376 F HN -0.064 nan 8.300 nan 0.000 0.476 377 V N -0.191 119.497 119.914 -0.377 0.000 2.317 377 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 377 V C 2.009 177.919 176.094 -0.307 0.000 1.065 377 V CA 2.603 64.594 62.300 -0.514 0.000 1.049 377 V CB -1.256 30.402 31.823 -0.276 0.000 0.651 377 V HN 0.367 nan 8.190 nan 0.000 0.450 378 D N 1.100 121.404 120.400 -0.159 0.000 2.178 378 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 378 D C 2.257 178.498 176.300 -0.099 0.000 0.980 378 D CA 1.861 55.797 54.000 -0.107 0.000 0.842 378 D CB -0.426 40.341 40.800 -0.054 0.000 0.948 378 D HN 0.664 nan 8.370 nan 0.000 0.472 379 A N 0.292 123.060 122.820 -0.087 0.000 1.969 379 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 379 A C 1.153 178.688 177.584 -0.081 0.000 1.169 379 A CA 0.228 52.238 52.037 -0.045 0.000 0.635 379 A CB -0.587 18.436 19.000 0.038 0.000 0.810 379 A HN 0.201 nan 8.150 nan 0.000 0.445 380 L N 0.166 121.286 121.223 -0.173 0.000 2.573 380 L HA -0.055 4.285 4.340 -0.000 0.000 0.290 380 L C 1.347 178.144 176.870 -0.122 0.000 1.247 380 L CA 0.042 54.790 54.840 -0.154 0.000 0.876 380 L CB 0.296 42.205 42.059 -0.250 0.000 1.123 380 L HN 0.305 nan 8.230 nan 0.000 0.505 381 K N 2.875 123.223 120.400 -0.087 0.000 2.387 381 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 381 K C 1.600 178.117 176.600 -0.138 0.000 1.127 381 K CA 0.542 56.769 56.287 -0.099 0.000 0.950 381 K CB 0.489 32.952 32.500 -0.062 0.000 1.017 381 K HN 0.525 nan 8.250 nan 0.000 0.519 382 I N 2.476 122.983 120.570 -0.104 0.000 2.270 382 I HA -0.035 4.135 4.170 -0.000 0.000 0.239 382 I C -1.415 174.569 176.117 -0.221 0.000 1.080 382 I CA -0.129 61.098 61.300 -0.123 0.000 1.383 382 I CB -0.940 37.056 38.000 -0.008 0.000 1.097 382 I HN 0.000 nan 8.210 nan 0.000 0.420 383 P HA -0.056 nan 4.420 nan 0.000 0.269 383 P C -1.337 175.782 177.300 -0.302 0.000 1.215 383 P CA 0.508 63.465 63.100 -0.237 0.000 0.780 383 P CB 0.264 31.713 31.700 -0.419 0.000 0.898 384 Y N 0.250 120.451 120.300 -0.164 0.000 2.310 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.326 384 Y C 1.109 176.903 175.900 -0.177 0.000 1.151 384 Y CA -0.417 57.600 58.100 -0.139 0.000 1.195 384 Y CB 0.796 39.193 38.460 -0.104 0.000 1.210 384 Y HN 0.141 nan 8.280 nan 0.000 0.483 385 I N 3.970 124.540 120.570 0.001 0.000 2.294 385 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 385 I C 0.067 176.159 176.117 -0.042 0.000 1.098 385 I CA 0.185 61.442 61.300 -0.072 0.000 1.277 385 I CB -0.472 37.474 38.000 -0.090 0.000 1.434 385 I HN 0.700 nan 8.210 nan 0.000 0.498 386 A N 7.862 130.648 122.820 -0.057 0.000 2.540 386 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 386 A C -2.873 174.681 177.584 -0.050 0.000 1.083 386 A CA -0.993 51.012 52.037 -0.053 0.000 0.650 386 A CB 1.089 20.055 19.000 -0.058 0.000 1.292 386 A HN 0.328 nan 8.150 nan 0.000 0.435 387 P HA 0.501 nan 4.420 nan 0.000 0.329 387 P C 0.442 177.724 177.300 -0.031 0.000 1.319 387 P CA 0.834 63.923 63.100 -0.017 0.000 0.742 387 P CB 0.296 31.985 31.700 -0.017 0.000 1.564 388 S N -2.371 113.307 115.700 -0.036 0.000 3.722 388 S HA -0.034 4.436 4.470 -0.000 0.000 0.687 388 S C -0.786 173.798 174.600 -0.027 0.000 1.930 388 S CA 0.727 58.822 58.200 -0.174 0.000 2.028 388 S CB -1.390 61.660 63.200 -0.250 0.000 0.336 388 S HN 0.614 nan 8.310 nan 0.000 1.368 389 F N -2.472 117.318 119.950 -0.266 0.000 2.878 389 F HA 0.637 5.164 4.527 -0.000 0.000 0.322 389 F C 0.817 176.328 175.800 -0.480 0.000 1.154 389 F CA -0.014 57.821 58.000 -0.276 0.000 0.896 389 F CB 0.717 39.592 39.000 -0.209 0.000 1.313 389 F HN 1.738 nan 8.300 nan 0.000 0.451 390 G N -0.460 108.203 108.800 -0.229 0.000 2.213 390 G HA2 0.194 4.154 3.960 -0.000 0.000 0.226 390 G HA3 0.194 4.154 3.960 -0.000 0.000 0.226 390 G C 0.339 175.159 174.900 -0.133 0.000 0.992 390 G CA -0.059 44.702 45.100 -0.565 0.000 0.632 390 G HN 1.729 nan 8.290 nan 0.000 0.511 391 G N -1.046 107.685 108.800 -0.114 0.000 2.504 391 G HA2 0.445 4.405 3.960 -0.000 0.000 0.288 391 G HA3 0.445 4.405 3.960 -0.000 0.000 0.288 391 G C 1.336 176.227 174.900 -0.016 0.000 1.182 391 G CA 0.434 45.484 45.100 -0.085 0.000 0.894 391 G HN 0.700 nan 8.290 nan 0.000 0.521 392 C N -0.300 118.946 119.300 -0.090 0.000 2.403 392 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 392 C C 1.307 176.332 174.990 0.058 0.000 1.248 392 C CA 0.528 59.528 59.018 -0.030 0.000 1.762 392 C CB -1.047 26.631 27.740 -0.105 0.000 2.014 392 C HN 0.674 nan 8.230 nan 0.000 0.486 393 E N 1.021 121.256 120.200 0.060 0.000 2.354 393 E HA 0.272 4.622 4.350 -0.000 0.000 0.269 393 E C 0.058 176.745 176.600 0.146 0.000 1.036 393 E CA 0.177 56.660 56.400 0.138 0.000 0.876 393 E CB 0.499 30.304 29.700 0.175 0.000 1.009 393 E HN 0.186 nan 8.360 nan 0.000 0.416 394 S N 1.833 117.631 115.700 0.163 0.000 2.565 394 S HA 0.463 4.933 4.470 -0.000 0.000 0.274 394 S C -0.133 174.472 174.600 0.009 0.000 1.309 394 S CA -0.438 57.838 58.200 0.126 0.000 1.043 394 S CB 0.221 63.545 63.200 0.207 0.000 0.939 394 S HN 0.301 nan 8.310 nan 0.000 0.504 395 I N 2.772 123.268 120.570 -0.123 0.000 2.647 395 I HA 0.509 4.679 4.170 -0.000 0.000 0.295 395 I C -0.767 175.082 176.117 -0.447 0.000 1.078 395 I CA -0.887 60.298 61.300 -0.192 0.000 1.048 395 I CB 2.093 40.054 38.000 -0.064 0.000 1.239 395 I HN 0.330 nan 8.210 nan 0.000 0.421 396 V N 1.211 120.856 119.914 -0.448 0.000 3.001 396 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 396 V C -1.316 174.620 176.094 -0.265 0.000 1.099 396 V CA -0.544 61.457 62.300 -0.499 0.000 0.989 396 V CB 2.218 33.652 31.823 -0.649 0.000 1.040 396 V HN 0.876 nan 8.190 nan 0.000 0.434 397 D N 0.895 121.168 120.400 -0.212 0.000 2.720 397 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 397 D C -1.379 174.859 176.300 -0.104 0.000 1.218 397 D CA -0.485 53.436 54.000 -0.131 0.000 0.748 397 D CB 2.231 42.982 40.800 -0.080 0.000 1.387 397 D HN 0.622 nan 8.370 nan 0.000 0.438 398 Q N 1.634 121.392 119.800 -0.069 0.000 2.569 398 Q HA 0.298 4.638 4.340 -0.000 0.000 0.226 398 Q C -1.756 174.255 176.000 0.017 0.000 1.136 398 Q CA -1.964 53.818 55.803 -0.035 0.000 0.947 398 Q CB 1.266 29.986 28.738 -0.029 0.000 1.218 398 Q HN 0.177 nan 8.270 nan 0.000 0.547 399 P HA -0.373 nan 4.420 nan 0.000 0.225 399 P C 0.869 178.318 177.300 0.249 0.000 1.154 399 P CA 2.290 65.463 63.100 0.121 0.000 0.933 399 P CB 0.191 31.908 31.700 0.029 0.000 0.790 400 A N -1.301 121.622 122.820 0.171 0.000 1.896 400 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 400 A C 2.212 180.036 177.584 0.399 0.000 1.206 400 A CA 2.635 54.823 52.037 0.252 0.000 0.647 400 A CB -1.657 17.468 19.000 0.208 0.000 0.828 400 A HN 0.227 nan 8.150 nan 0.000 0.455 401 I N -2.647 118.072 120.570 0.248 0.000 2.385 401 I HA -0.090 4.080 4.170 -0.000 0.000 0.244 401 I C 2.459 178.643 176.117 0.111 0.000 1.089 401 I CA 1.041 62.423 61.300 0.136 0.000 1.410 401 I CB -0.380 37.474 38.000 -0.243 0.000 1.117 401 I HN 0.229 nan 8.210 nan 0.000 0.429 402 M N 1.046 120.680 119.600 0.058 0.000 2.146 402 M HA -0.214 4.266 4.480 -0.000 0.000 0.256 402 M C 1.368 177.709 176.300 0.068 0.000 1.075 402 M CA 1.800 57.124 55.300 0.040 0.000 1.082 402 M CB -0.660 31.956 32.600 0.027 0.000 1.355 402 M HN 0.275 nan 8.290 nan 0.000 0.402 403 S N -3.093 112.677 115.700 0.117 0.000 3.101 403 S HA 0.262 4.732 4.470 -0.000 0.000 0.252 403 S C -0.072 174.398 174.600 -0.217 0.000 0.920 403 S CA -0.545 57.637 58.200 -0.029 0.000 1.158 403 S CB -0.163 62.992 63.200 -0.076 0.000 1.125 403 S HN 0.476 nan 8.310 nan 0.000 0.608 404 Y N -1.166 119.221 120.300 0.145 0.000 2.858 404 Y HA 0.305 4.855 4.550 -0.000 0.000 0.270 404 Y C 1.019 177.030 175.900 0.185 0.000 1.063 404 Y CA -1.014 57.167 58.100 0.137 0.000 1.263 404 Y CB 0.181 38.712 38.460 0.118 0.000 1.378 404 Y HN 0.493 nan 8.280 nan 0.000 0.578 405 W N 2.943 124.317 121.300 0.123 0.000 2.468 405 W HA -0.156 4.504 4.660 -0.000 0.000 0.262 405 W C 1.150 177.705 176.519 0.060 0.000 1.241 405 W CA 1.965 59.359 57.345 0.082 0.000 1.232 405 W CB 0.237 29.728 29.460 0.051 0.000 1.124 405 W HN 0.342 nan 8.180 nan 0.000 0.597 406 D N 0.290 120.753 120.400 0.105 0.000 2.378 406 D HA -0.080 4.560 4.640 -0.000 0.000 0.227 406 D C 0.715 176.985 176.300 -0.051 0.000 1.012 406 D CA 0.633 54.636 54.000 0.006 0.000 0.905 406 D CB -0.418 40.400 40.800 0.029 0.000 0.895 406 D HN 0.155 nan 8.370 nan 0.000 0.532 407 L N 0.635 121.830 121.223 -0.047 0.000 2.304 407 L HA 0.277 4.617 4.340 -0.000 0.000 0.268 407 L C 0.640 177.423 176.870 -0.145 0.000 1.010 407 L CA -1.125 53.690 54.840 -0.043 0.000 0.813 407 L CB 1.848 43.954 42.059 0.078 0.000 1.315 407 L HN -0.068 nan 8.230 nan 0.000 0.445 408 S N -0.563 115.074 115.700 -0.104 0.000 2.584 408 S HA 0.063 4.533 4.470 -0.000 0.000 0.273 408 S C 0.598 175.137 174.600 -0.102 0.000 1.311 408 S CA -0.487 57.635 58.200 -0.129 0.000 1.034 408 S CB 1.565 64.714 63.200 -0.085 0.000 0.939 408 S HN 0.693 nan 8.310 nan 0.000 0.513 409 Q N 2.557 122.289 119.800 -0.115 0.000 2.197 409 Q HA -0.228 4.112 4.340 -0.000 0.000 0.211 409 Q C 1.784 177.760 176.000 -0.040 0.000 0.993 409 Q CA 2.701 58.465 55.803 -0.065 0.000 0.883 409 Q CB -0.646 28.064 28.738 -0.048 0.000 0.916 409 Q HN 0.906 nan 8.270 nan 0.000 0.418 410 S N -0.219 115.455 115.700 -0.044 0.000 2.362 410 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 410 S C 1.470 176.043 174.600 -0.046 0.000 1.032 410 S CA 0.842 59.018 58.200 -0.040 0.000 0.973 410 S CB -0.357 62.820 63.200 -0.039 0.000 0.849 410 S HN 0.374 nan 8.310 nan 0.000 0.465 411 D N 1.309 121.686 120.400 -0.039 0.000 2.263 411 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 411 D C 2.112 178.411 176.300 -0.002 0.000 0.971 411 D CA 0.558 54.544 54.000 -0.024 0.000 0.867 411 D CB -0.148 40.651 40.800 -0.002 0.000 0.929 411 D HN 0.342 nan 8.370 nan 0.000 0.492 412 R N 0.362 120.858 120.500 -0.008 0.000 2.055 412 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 412 R C 2.158 178.428 176.300 -0.050 0.000 1.143 412 R CA 1.106 57.198 56.100 -0.012 0.000 0.945 412 R CB -0.343 29.953 30.300 -0.006 0.000 0.841 412 R HN 0.044 nan 8.270 nan 0.000 0.429 413 A N 1.287 124.082 122.820 -0.042 0.000 2.186 413 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 413 A C 1.873 179.407 177.584 -0.084 0.000 1.159 413 A CA 1.201 53.212 52.037 -0.042 0.000 0.680 413 A CB -0.363 18.619 19.000 -0.030 0.000 0.787 413 A HN 0.235 nan 8.150 nan 0.000 0.467 414 K N -2.001 118.319 120.400 -0.133 0.000 2.360 414 K HA -0.134 4.186 4.320 -0.000 0.000 0.201 414 K C -0.528 175.761 176.600 -0.518 0.000 1.046 414 K CA 0.982 57.085 56.287 -0.306 0.000 0.940 414 K CB -0.121 32.183 32.500 -0.327 0.000 0.748 414 K HN 0.568 nan 8.250 nan 0.000 0.465 415 Y N -0.679 119.605 120.300 -0.027 0.000 2.555 415 Y HA 0.225 4.775 4.550 -0.000 0.000 0.317 415 Y C 0.793 176.699 175.900 0.011 0.000 0.928 415 Y CA -0.430 57.665 58.100 -0.009 0.000 1.116 415 Y CB 0.940 39.400 38.460 0.000 0.000 1.169 415 Y HN 0.150 nan 8.280 nan 0.000 0.627 416 G N 0.394 109.260 108.800 0.110 0.000 2.448 416 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 416 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 416 G C 0.444 175.453 174.900 0.182 0.000 0.997 416 G CA 0.523 45.688 45.100 0.108 0.000 0.635 416 G HN 0.316 nan 8.290 nan 0.000 0.556 417 I N 2.099 122.700 120.570 0.052 0.000 2.948 417 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 417 I C 0.951 177.061 176.117 -0.011 0.000 1.181 417 I CA 0.705 61.949 61.300 -0.093 0.000 1.372 417 I CB -0.794 36.938 38.000 -0.447 0.000 1.443 417 I HN 0.140 nan 8.210 nan 0.000 0.554 418 M N 4.962 124.593 119.600 0.052 0.000 2.444 418 M HA 0.226 4.706 4.480 -0.000 0.000 0.319 418 M C 1.081 177.429 176.300 0.079 0.000 1.183 418 M CA -0.521 54.822 55.300 0.072 0.000 1.032 418 M CB 1.034 33.697 32.600 0.106 0.000 1.569 418 M HN 0.295 nan 8.290 nan 0.000 0.468 419 D N 0.738 121.196 120.400 0.097 0.000 2.264 419 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 419 D C 1.252 177.614 176.300 0.104 0.000 0.966 419 D CA 1.165 55.235 54.000 0.117 0.000 0.864 419 D CB -0.115 40.764 40.800 0.132 0.000 0.933 419 D HN 0.634 nan 8.370 nan 0.000 0.499 420 N N 0.336 119.100 118.700 0.107 0.000 2.251 420 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 420 N C 0.536 176.110 175.510 0.107 0.000 1.019 420 N CA -0.226 52.896 53.050 0.120 0.000 0.862 420 N CB -0.144 38.427 38.487 0.140 0.000 0.992 420 N HN 0.023 nan 8.380 nan 0.000 0.429 421 L N 2.159 123.439 121.223 0.094 0.000 2.720 421 L HA -0.039 4.301 4.340 -0.000 0.000 0.289 421 L C -0.716 176.116 176.870 -0.063 0.000 1.232 421 L CA 0.519 55.379 54.840 0.034 0.000 0.915 421 L CB 0.001 42.058 42.059 -0.003 0.000 1.184 421 L HN -0.093 nan 8.230 nan 0.000 0.491 422 V N 6.801 126.587 119.914 -0.213 0.000 2.656 422 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 422 V C 0.015 175.849 176.094 -0.433 0.000 1.051 422 V CA -0.844 61.254 62.300 -0.336 0.000 0.893 422 V CB 1.967 33.521 31.823 -0.447 0.000 0.999 422 V HN 0.755 nan 8.190 nan 0.000 0.426 423 R N 3.205 123.545 120.500 -0.267 0.000 2.288 423 R HA 0.437 4.777 4.340 -0.000 0.000 0.326 423 R C -1.908 174.308 176.300 -0.140 0.000 0.959 423 R CA -0.449 55.541 56.100 -0.183 0.000 0.834 423 R CB 1.202 31.417 30.300 -0.141 0.000 1.157 423 R HN 0.570 nan 8.270 nan 0.000 0.470 424 F N 2.202 122.030 119.950 -0.204 0.000 2.411 424 F HA 0.230 4.757 4.527 -0.000 0.000 0.352 424 F C 0.091 175.708 175.800 -0.305 0.000 1.123 424 F CA -0.470 57.361 58.000 -0.282 0.000 1.044 424 F CB 1.775 40.570 39.000 -0.342 0.000 1.135 424 F HN 0.288 nan 8.300 nan 0.000 0.461 425 S N 7.253 122.934 115.700 -0.032 0.000 2.543 425 S HA 0.400 4.870 4.470 -0.000 0.000 0.299 425 S C -0.533 174.207 174.600 0.234 0.000 1.125 425 S CA -0.511 57.777 58.200 0.147 0.000 1.098 425 S CB -0.771 62.519 63.200 0.151 0.000 1.063 425 S HN 0.372 nan 8.310 nan 0.000 0.493 426 F N 3.427 123.705 119.950 0.547 0.000 2.578 426 F HA 0.313 4.840 4.527 -0.000 0.000 0.376 426 F C 1.670 177.669 175.800 0.331 0.000 1.085 426 F CA 0.716 58.990 58.000 0.455 0.000 1.260 426 F CB 0.227 39.400 39.000 0.288 0.000 1.095 426 F HN 0.661 nan 8.300 nan 0.000 0.573 427 G N 1.639 110.704 108.800 0.441 0.000 3.048 427 G HA2 0.231 4.191 3.960 -0.000 0.000 0.151 427 G HA3 0.231 4.191 3.960 -0.000 0.000 0.151 427 G C 0.448 175.505 174.900 0.261 0.000 1.803 427 G CA 0.007 45.280 45.100 0.287 0.000 1.047 427 G HN 0.473 nan 8.290 nan 0.000 0.513 428 V N 0.057 120.083 119.914 0.186 0.000 3.392 428 V HA 0.196 4.316 4.120 -0.000 0.000 0.294 428 V C 0.167 176.338 176.094 0.128 0.000 1.561 428 V CA 0.032 62.418 62.300 0.144 0.000 1.056 428 V CB 0.371 32.247 31.823 0.088 0.000 0.882 428 V HN 0.513 nan 8.190 nan 0.000 0.440 429 E N 1.021 121.306 120.200 0.141 0.000 2.461 429 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 429 E C -0.038 176.633 176.600 0.119 0.000 1.143 429 E CA 0.270 56.739 56.400 0.115 0.000 0.994 429 E CB 0.247 30.017 29.700 0.116 0.000 0.973 429 E HN 0.310 nan 8.360 nan 0.000 0.457 430 D N -0.063 120.393 120.400 0.094 0.000 2.488 430 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 430 D C 0.218 176.590 176.300 0.120 0.000 1.138 430 D CA 0.149 54.212 54.000 0.104 0.000 0.873 430 D CB 0.344 41.190 40.800 0.075 0.000 1.183 430 D HN 0.360 nan 8.370 nan 0.000 0.458 431 F N 3.124 123.076 119.950 0.003 0.000 2.025 431 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 431 F C 1.853 177.642 175.800 -0.018 0.000 1.132 431 F CA 1.806 59.790 58.000 -0.027 0.000 1.191 431 F CB -0.244 38.722 39.000 -0.056 0.000 0.963 431 F HN 0.455 nan 8.300 nan 0.000 0.481 432 D N 0.332 120.707 120.400 -0.041 0.000 2.149 432 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 432 D C 1.969 178.171 176.300 -0.163 0.000 1.001 432 D CA 1.794 55.709 54.000 -0.141 0.000 0.849 432 D CB -0.666 40.145 40.800 0.018 0.000 0.939 432 D HN 0.396 nan 8.370 nan 0.000 0.449 433 D N 0.181 120.535 120.400 -0.077 0.000 2.104 433 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 433 D C 2.457 178.717 176.300 -0.068 0.000 0.994 433 D CA 0.465 54.437 54.000 -0.046 0.000 0.830 433 D CB -0.281 40.519 40.800 0.001 0.000 0.959 433 D HN 0.215 nan 8.370 nan 0.000 0.452 434 L N 0.723 121.893 121.223 -0.089 0.000 1.994 434 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 434 L C 2.561 179.339 176.870 -0.153 0.000 1.071 434 L CA 1.304 56.112 54.840 -0.052 0.000 0.745 434 L CB -0.434 41.630 42.059 0.009 0.000 0.892 434 L HN -0.006 nan 8.230 nan 0.000 0.431 435 K N 0.430 120.589 120.400 -0.402 0.000 2.015 435 K HA -0.290 4.030 4.320 -0.000 0.000 0.216 435 K C 2.115 178.600 176.600 -0.191 0.000 1.052 435 K CA 1.897 57.938 56.287 -0.410 0.000 0.937 435 K CB -0.307 31.779 32.500 -0.690 0.000 0.719 435 K HN 0.265 nan 8.250 nan 0.000 0.446 436 A N 1.284 124.009 122.820 -0.158 0.000 1.927 436 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 436 A C 1.911 179.477 177.584 -0.029 0.000 1.185 436 A CA 2.390 54.384 52.037 -0.073 0.000 0.639 436 A CB -1.032 17.934 19.000 -0.056 0.000 0.820 436 A HN 0.691 nan 8.150 nan 0.000 0.451 437 D N -0.186 120.201 120.400 -0.020 0.000 2.077 437 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 437 D C 1.830 178.170 176.300 0.066 0.000 0.989 437 D CA 1.697 55.711 54.000 0.024 0.000 0.831 437 D CB -0.306 40.520 40.800 0.044 0.000 0.979 437 D HN 0.442 nan 8.370 nan 0.000 0.449 438 I N 0.257 120.876 120.570 0.082 0.000 2.113 438 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 438 I C 2.601 178.793 176.117 0.125 0.000 1.064 438 I CA 0.916 62.315 61.300 0.165 0.000 1.320 438 I CB -0.486 37.558 38.000 0.074 0.000 1.028 438 I HN 0.180 nan 8.210 nan 0.000 0.406 439 L N 0.269 121.500 121.223 0.015 0.000 1.944 439 L HA -0.284 4.056 4.340 -0.000 0.000 0.218 439 L C 2.788 179.688 176.870 0.051 0.000 1.075 439 L CA 1.796 56.636 54.840 -0.000 0.000 0.767 439 L CB -0.967 41.090 42.059 -0.004 0.000 0.890 439 L HN 0.421 nan 8.230 nan 0.000 0.434 440 Q N 0.590 120.421 119.800 0.051 0.000 2.325 440 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 440 Q C 1.828 177.884 176.000 0.094 0.000 0.988 440 Q CA 1.983 57.822 55.803 0.059 0.000 0.887 440 Q CB -0.089 28.672 28.738 0.038 0.000 0.915 440 Q HN 0.552 nan 8.270 nan 0.000 0.440 441 A N 0.114 123.023 122.820 0.148 0.000 2.072 441 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 441 A C 1.639 179.408 177.584 0.309 0.000 1.156 441 A CA 0.306 52.497 52.037 0.258 0.000 0.701 441 A CB -0.011 19.205 19.000 0.360 0.000 0.816 441 A HN 0.344 nan 8.150 nan 0.000 0.458 442 L N -0.421 120.885 121.223 0.138 0.000 2.783 442 L HA 0.242 4.582 4.340 -0.000 0.000 0.236 442 L C 0.367 177.284 176.870 0.080 0.000 1.225 442 L CA 0.255 55.087 54.840 -0.014 0.000 1.026 442 L CB 0.191 42.050 42.059 -0.334 0.000 1.314 442 L HN 0.081 nan 8.230 nan 0.000 0.489 443 D N -1.881 118.577 120.400 0.097 0.000 2.474 443 D HA 0.064 4.704 4.640 -0.000 0.000 0.213 443 D C 1.187 177.530 176.300 0.072 0.000 1.120 443 D CA 0.291 54.340 54.000 0.082 0.000 0.836 443 D CB 0.576 41.418 40.800 0.069 0.000 1.019 443 D HN -0.003 nan 8.370 nan 0.000 0.507 444 S N 0.135 115.888 115.700 0.089 0.000 2.677 444 S HA 0.337 4.807 4.470 -0.000 0.000 0.246 444 S C 0.478 175.126 174.600 0.080 0.000 1.005 444 S CA -0.073 58.175 58.200 0.080 0.000 1.062 444 S CB 0.389 63.644 63.200 0.092 0.000 0.778 444 S HN 0.142 nan 8.310 nan 0.000 0.461 445 I N 0.000 120.612 120.570 0.070 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.336 61.300 0.060 0.000 1.566 445 I CB 0.000 38.033 38.000 0.056 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494