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 3lmk_1_B DATA FIRST_RESID 26 DATA SEQUENCE RVVAHMPGDI IIGALFSVHH QPTVDKVHER KcGAVREQYG IQRVEAMLHT DATA SEQUENCE LERINSDPTL LPNITLGCEI RDScWHSAVA LEQSIEFIRD XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXKPIVG VIGPGSSSVA IQVQNLLQLF NIPQIAYSAT DATA SEQUENCE SMDLSDKTLF KYFMRVVPSD AQQARAMVDI VKRYNWTYVS AVHTEGNYGE DATA SEQUENCE SGMEAFKDMS AKEGISIAHS YKIYSNAGEQ SFDKLLKKLT SHLPKARVVA DATA SEQUENCE CFCEGMTVRG LLMAMRRLGL AGEFLLLGSD GWADRYDVTD GYQREAVGGI DATA SEQUENCE TIKLQSPDVK WFDDYYLKLR PETNHRNPWF QEFWQHRFQc RLEGXXXXXX DATA SEQUENCE KYNKTcNSSL TLKTHHVQDS KMGFVINAIY SMAYGLHNMQ MSLcPGYAGL DATA SEQUENCE cDAMKPIDGR KLLESLMKTN FTGVSGDTIL FDENGDSPGR YEIMNFKEMG DATA SEQUENCE KDYFDYINVG SWDNGELKMD 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.338 176.300 0.063 0.000 0.893 26 R CA 0.000 56.139 56.100 0.066 0.000 0.921 26 R CB 0.000 30.347 30.300 0.078 0.000 0.687 27 V N 3.540 123.516 119.914 0.104 0.000 2.686 27 V HA 0.378 4.408 4.120 -0.149 0.000 0.295 27 V C -0.160 175.898 176.094 -0.059 0.000 1.055 27 V CA 0.018 62.294 62.300 -0.040 0.000 1.050 27 V CB 1.502 33.225 31.823 -0.167 0.000 0.984 27 V HN 0.425 nan 8.190 nan 0.000 0.482 28 V N 3.387 123.139 119.914 -0.270 0.000 2.876 28 V HA 0.763 4.793 4.120 -0.149 0.000 0.312 28 V C -0.010 175.794 176.094 -0.484 0.000 1.085 28 V CA -0.858 61.273 62.300 -0.282 0.000 0.945 28 V CB 2.002 33.644 31.823 -0.302 0.000 1.017 28 V HN 0.941 nan 8.190 nan 0.000 0.428 29 A N 2.509 125.151 122.820 -0.297 0.000 2.249 29 A HA 0.727 4.958 4.320 -0.149 0.000 0.314 29 A C -0.524 176.996 177.584 -0.106 0.000 1.290 29 A CA -0.397 51.538 52.037 -0.171 0.000 0.893 29 A CB 0.046 19.098 19.000 0.087 0.000 1.165 29 A HN 0.854 nan 8.150 nan 0.000 0.530 30 H N 1.996 121.098 119.070 0.052 0.000 2.457 30 H HA 0.532 4.998 4.556 -0.151 0.000 0.335 30 H C -0.786 174.577 175.328 0.059 0.000 1.115 30 H CA -0.392 55.693 56.048 0.061 0.000 1.219 30 H CB 1.711 31.494 29.762 0.035 0.000 1.471 30 H HN 0.730 nan 8.280 nan 0.000 0.491 31 M N 5.351 125.071 119.600 0.201 0.000 2.204 31 M HA 0.310 4.701 4.480 -0.149 0.000 0.293 31 M C -2.663 173.686 176.300 0.082 0.000 0.994 31 M CA -1.789 53.582 55.300 0.118 0.000 0.925 31 M CB 2.342 35.001 32.600 0.097 0.000 1.577 31 M HN 0.288 nan 8.290 nan 0.000 0.439 32 P HA 0.531 nan 4.420 nan 0.000 0.271 32 P C -0.446 176.863 177.300 0.015 0.000 1.233 32 P CA 0.084 63.196 63.100 0.020 0.000 0.789 32 P CB 0.922 32.626 31.700 0.008 0.000 0.951 33 G N 0.079 108.883 108.800 0.006 0.000 2.322 33 G HA2 0.113 3.983 3.960 -0.149 0.000 0.295 33 G HA3 0.113 3.983 3.960 -0.149 0.000 0.295 33 G C -0.356 174.545 174.900 0.001 0.000 1.369 33 G CA -0.454 44.647 45.100 0.002 0.000 0.821 33 G HN 0.317 nan 8.290 nan 0.000 0.536 34 D N -0.754 119.646 120.400 0.000 0.000 2.249 34 D HA 0.111 4.661 4.640 -0.149 0.000 0.205 34 D C 0.862 177.165 176.300 0.005 0.000 0.962 34 D CA 1.195 55.198 54.000 0.005 0.000 0.860 34 D CB 0.718 41.524 40.800 0.010 0.000 0.955 34 D HN 0.298 nan 8.370 nan 0.000 0.505 35 I N 1.527 122.097 120.570 0.000 0.000 2.533 35 I HA 0.199 4.280 4.170 -0.149 0.000 0.290 35 I C -0.807 175.309 176.117 -0.002 0.000 1.056 35 I CA -0.739 60.560 61.300 -0.002 0.000 1.057 35 I CB 2.863 40.860 38.000 -0.006 0.000 1.240 35 I HN -0.311 nan 8.210 nan 0.000 0.423 36 I N 6.695 127.266 120.570 0.000 0.000 2.339 36 I HA 0.448 4.528 4.170 -0.149 0.000 0.290 36 I C -0.039 176.066 176.117 -0.019 0.000 0.994 36 I CA -0.442 60.863 61.300 0.009 0.000 1.191 36 I CB 1.386 39.406 38.000 0.034 0.000 1.343 36 I HN 0.414 nan 8.210 nan 0.000 0.458 37 I N 4.815 125.372 120.570 -0.023 0.000 2.392 37 I HA 0.475 4.556 4.170 -0.149 0.000 0.295 37 I C 0.926 176.990 176.117 -0.088 0.000 0.985 37 I CA -0.321 60.941 61.300 -0.063 0.000 1.221 37 I CB 1.865 39.841 38.000 -0.040 0.000 1.366 37 I HN 0.626 nan 8.210 nan 0.000 0.467 38 G N 3.850 112.496 108.800 -0.258 0.000 2.477 38 G HA2 0.771 4.641 3.960 -0.149 0.000 0.304 38 G HA3 0.771 4.641 3.960 -0.149 0.000 0.304 38 G C -1.103 173.668 174.900 -0.214 0.000 1.175 38 G CA -0.396 44.446 45.100 -0.430 0.000 0.907 38 G HN 0.821 nan 8.290 nan 0.000 0.509 39 A N 0.191 123.025 122.820 0.024 0.000 2.547 39 A HA 0.677 4.908 4.320 -0.149 0.000 0.297 39 A C -1.202 176.386 177.584 0.006 0.000 1.056 39 A CA -0.558 51.430 52.037 -0.081 0.000 0.688 39 A CB 1.242 20.136 19.000 -0.177 0.000 1.282 39 A HN 0.687 nan 8.150 nan 0.000 0.400 40 L N 2.028 123.121 121.223 -0.217 0.000 2.316 40 L HA 0.678 4.928 4.340 -0.149 0.000 0.280 40 L C -1.376 175.303 176.870 -0.318 0.000 1.006 40 L CA -0.157 54.616 54.840 -0.111 0.000 0.836 40 L CB 1.078 43.154 42.059 0.029 0.000 1.221 40 L HN 0.639 nan 8.230 nan 0.000 0.418 41 F N 0.012 120.061 119.950 0.165 0.000 2.579 41 F HA 0.365 4.804 4.527 -0.146 0.000 0.324 41 F C 0.715 176.569 175.800 0.089 0.000 1.058 41 F CA -1.129 56.961 58.000 0.150 0.000 0.944 41 F CB 2.164 41.205 39.000 0.069 0.000 1.245 41 F HN 0.335 nan 8.300 nan 0.000 0.477 42 S N 0.674 116.612 115.700 0.398 0.000 4.087 42 S HA 0.224 4.604 4.470 -0.149 0.000 0.213 42 S C 0.694 175.308 174.600 0.024 0.000 1.415 42 S CA -0.547 57.815 58.200 0.270 0.000 0.893 42 S CB -0.520 62.976 63.200 0.494 0.000 1.529 42 S HN 0.427 nan 8.310 nan 0.000 0.457 43 V N 1.669 121.489 119.914 -0.158 0.000 2.594 43 V HA -0.073 3.957 4.120 -0.149 0.000 0.253 43 V C 0.652 176.390 176.094 -0.594 0.000 1.069 43 V CA 1.481 63.485 62.300 -0.494 0.000 1.082 43 V CB -1.235 29.942 31.823 -1.075 0.000 0.680 43 V HN 0.805 nan 8.190 nan 0.000 0.469 44 H N -3.072 115.885 119.070 -0.189 0.000 2.865 44 H HA 0.579 5.045 4.556 -0.150 0.000 0.372 44 H C -0.319 174.941 175.328 -0.113 0.000 1.173 44 H CA -0.957 55.003 56.048 -0.146 0.000 1.147 44 H CB 0.616 30.340 29.762 -0.062 0.000 1.805 44 H HN 0.223 nan 8.280 nan 0.000 0.553 45 H N 0.284 119.406 119.070 0.085 0.000 2.836 45 H HA 0.024 4.490 4.556 -0.150 0.000 0.368 45 H C 0.223 175.594 175.328 0.071 0.000 1.164 45 H CA -0.233 55.836 56.048 0.035 0.000 1.425 45 H CB 0.704 30.452 29.762 -0.024 0.000 1.414 45 H HN 0.569 nan 8.280 nan 0.000 0.614 46 Q N 2.393 122.341 119.800 0.247 0.000 2.428 46 Q HA 0.161 4.411 4.340 -0.149 0.000 0.276 46 Q C -2.475 173.536 176.000 0.018 0.000 1.059 46 Q CA -1.756 54.141 55.803 0.155 0.000 0.923 46 Q CB -0.099 28.803 28.738 0.273 0.000 1.283 46 Q HN 0.317 nan 8.270 nan 0.000 0.447 47 P HA -0.020 nan 4.420 nan 0.000 0.268 47 P C -0.649 176.587 177.300 -0.106 0.000 1.208 47 P CA 0.006 63.013 63.100 -0.156 0.000 0.777 47 P CB 0.458 31.986 31.700 -0.287 0.000 0.875 48 T N -2.878 111.627 114.554 -0.083 0.000 2.882 48 T HA 0.302 4.563 4.350 -0.149 0.000 0.287 48 T C 1.925 176.567 174.700 -0.096 0.000 1.014 48 T CA -0.251 61.807 62.100 -0.070 0.000 1.049 48 T CB -0.044 68.791 68.868 -0.054 0.000 1.001 48 T HN 0.267 nan 8.240 nan 0.000 0.525 49 V N 0.427 120.289 119.914 -0.087 0.000 2.353 49 V HA -0.250 3.781 4.120 -0.149 0.000 0.260 49 V C 2.470 178.496 176.094 -0.113 0.000 1.091 49 V CA 3.354 65.590 62.300 -0.107 0.000 1.088 49 V CB -1.969 29.810 31.823 -0.074 0.000 0.672 49 V HN 1.124 nan 8.190 nan 0.000 0.455 50 D N -0.608 119.745 120.400 -0.078 0.000 2.213 50 D HA 0.264 4.814 4.640 -0.149 0.000 0.205 50 D C 2.008 178.273 176.300 -0.058 0.000 0.961 50 D CA 1.738 55.707 54.000 -0.052 0.000 0.853 50 D CB -0.215 40.567 40.800 -0.031 0.000 0.967 50 D HN 0.917 nan 8.370 nan 0.000 0.496 51 K N 0.040 120.390 120.400 -0.083 0.000 2.455 51 K HA 0.646 4.876 4.320 -0.149 0.000 0.206 51 K C 1.887 178.412 176.600 -0.126 0.000 1.027 51 K CA 0.368 56.609 56.287 -0.076 0.000 1.113 51 K CB -0.345 32.120 32.500 -0.059 0.000 0.850 51 K HN 0.285 nan 8.250 nan 0.000 0.503 52 V N 1.235 121.022 119.914 -0.212 0.000 2.233 52 V HA -0.310 3.720 4.120 -0.149 0.000 0.247 52 V C 2.266 178.243 176.094 -0.195 0.000 1.050 52 V CA 2.444 64.578 62.300 -0.277 0.000 1.010 52 V CB -0.661 30.941 31.823 -0.369 0.000 0.637 52 V HN 0.838 nan 8.190 nan 0.000 0.444 53 H N -0.273 118.790 119.070 -0.012 0.000 2.456 53 H HA -0.132 4.334 4.556 -0.150 0.000 0.296 53 H C 2.235 177.562 175.328 -0.002 0.000 1.079 53 H CA 1.432 57.482 56.048 0.003 0.000 1.322 53 H CB 0.007 29.770 29.762 0.001 0.000 1.388 53 H HN 0.538 nan 8.280 nan 0.000 0.538 54 E N 0.631 120.877 120.200 0.076 0.000 2.285 54 E HA 0.003 4.263 4.350 -0.149 0.000 0.194 54 E C 0.159 176.764 176.600 0.007 0.000 0.997 54 E CA -0.042 56.381 56.400 0.038 0.000 0.845 54 E CB 0.308 30.019 29.700 0.018 0.000 0.782 54 E HN 0.301 nan 8.360 nan 0.000 0.491 55 R N -0.878 119.605 120.500 -0.030 0.000 3.422 55 R HA -0.174 4.077 4.340 -0.149 0.000 0.267 55 R C -0.269 175.993 176.300 -0.064 0.000 1.074 55 R CA 0.793 56.854 56.100 -0.066 0.000 0.718 55 R CB -2.603 27.695 30.300 -0.002 0.000 1.157 55 R HN 0.097 nan 8.270 nan 0.000 0.440 56 K N 0.581 120.938 120.400 -0.071 0.000 2.285 56 K HA 0.417 4.648 4.320 -0.149 0.000 0.286 56 K C 0.477 177.024 176.600 -0.089 0.000 1.072 56 K CA -0.159 56.088 56.287 -0.068 0.000 0.913 56 K CB 0.534 33.005 32.500 -0.047 0.000 1.067 56 K HN 0.357 nan 8.250 nan 0.000 0.479 57 c N 1.710 120.249 118.600 -0.102 0.000 2.470 57 c HA 0.779 5.260 4.570 -0.149 0.000 0.350 57 c C 1.963 176.027 174.090 -0.043 0.000 1.341 57 c CA -0.053 56.230 56.329 -0.078 0.000 2.440 57 c CB 1.238 43.705 42.510 -0.071 0.000 2.295 57 c HN 1.037 nan 8.230 nan 0.000 0.645 58 G N -0.090 108.740 108.800 0.049 0.000 2.714 58 G HA2 0.536 4.407 3.960 -0.149 0.000 0.197 58 G HA3 0.536 4.407 3.960 -0.149 0.000 0.197 58 G C -0.099 174.898 174.900 0.163 0.000 1.449 58 G CA 0.225 45.380 45.100 0.090 0.000 1.065 58 G HN 1.144 nan 8.290 nan 0.000 0.575 59 A N -1.174 121.745 122.820 0.165 0.000 2.386 59 A HA 0.469 4.699 4.320 -0.149 0.000 0.248 59 A C 0.433 178.021 177.584 0.007 0.000 1.082 59 A CA -0.209 51.871 52.037 0.072 0.000 0.789 59 A CB 0.641 19.634 19.000 -0.012 0.000 1.025 59 A HN 1.201 nan 8.150 nan 0.000 0.490 60 V N 2.796 122.611 119.914 -0.166 0.000 2.673 60 V HA 0.204 4.234 4.120 -0.149 0.000 0.303 60 V C 0.479 176.417 176.094 -0.260 0.000 1.046 60 V CA 0.381 62.463 62.300 -0.364 0.000 1.126 60 V CB 0.071 31.767 31.823 -0.212 0.000 0.934 60 V HN 0.916 nan 8.190 nan 0.000 0.487 61 R N 4.558 124.870 120.500 -0.314 0.000 2.664 61 R HA 0.403 4.654 4.340 -0.149 0.000 0.286 61 R C 0.363 176.564 176.300 -0.165 0.000 0.967 61 R CA -0.566 55.392 56.100 -0.237 0.000 0.933 61 R CB 2.149 32.230 30.300 -0.366 0.000 1.146 61 R HN 0.887 nan 8.270 nan 0.000 0.468 62 E N 1.519 121.678 120.200 -0.068 0.000 2.048 62 E HA -0.117 4.144 4.350 -0.149 0.000 0.193 62 E C 1.035 177.574 176.600 -0.102 0.000 0.956 62 E CA 0.436 56.760 56.400 -0.127 0.000 0.846 62 E CB 0.244 29.998 29.700 0.090 0.000 0.827 62 E HN 0.466 nan 8.360 nan 0.000 0.466 63 Q N -0.354 119.445 119.800 -0.002 0.000 2.096 63 Q HA -0.160 4.090 4.340 -0.149 0.000 0.204 63 Q C 1.681 177.634 176.000 -0.078 0.000 0.982 63 Q CA 1.728 57.513 55.803 -0.031 0.000 0.850 63 Q CB -0.268 28.513 28.738 0.071 0.000 0.901 63 Q HN 0.411 nan 8.270 nan 0.000 0.422 64 Y N -1.324 118.879 120.300 -0.161 0.000 2.517 64 Y HA 0.208 4.668 4.550 -0.150 0.000 0.281 64 Y C 1.693 177.515 175.900 -0.130 0.000 1.125 64 Y CA 0.689 58.719 58.100 -0.117 0.000 1.283 64 Y CB 0.163 38.551 38.460 -0.119 0.000 1.042 64 Y HN 0.138 nan 8.280 nan 0.000 0.547 65 G N -0.824 107.927 108.800 -0.081 0.000 2.487 65 G HA2 0.057 3.928 3.960 -0.149 0.000 0.212 65 G HA3 0.057 3.928 3.960 -0.149 0.000 0.212 65 G C 1.260 176.031 174.900 -0.215 0.000 1.988 65 G CA 0.151 45.150 45.100 -0.167 0.000 0.724 65 G HN -0.044 nan 8.290 nan 0.000 0.755 66 I N 1.529 121.965 120.570 -0.223 0.000 2.181 66 I HA -0.253 3.827 4.170 -0.149 0.000 0.247 66 I C 2.754 178.875 176.117 0.007 0.000 1.081 66 I CA 1.524 62.756 61.300 -0.113 0.000 1.340 66 I CB -1.191 36.549 38.000 -0.433 0.000 1.036 66 I HN 0.383 nan 8.210 nan 0.000 0.417 67 Q N -0.117 119.610 119.800 -0.121 0.000 2.079 67 Q HA -0.159 4.092 4.340 -0.149 0.000 0.200 67 Q C 2.447 178.328 176.000 -0.198 0.000 0.974 67 Q CA 1.248 56.971 55.803 -0.132 0.000 0.840 67 Q CB -0.048 28.506 28.738 -0.307 0.000 0.898 67 Q HN 0.520 nan 8.270 nan 0.000 0.430 68 R N -0.213 120.019 120.500 -0.446 0.000 2.062 68 R HA -0.081 4.169 4.340 -0.149 0.000 0.229 68 R C 2.393 178.220 176.300 -0.788 0.000 1.128 68 R CA 1.157 56.740 56.100 -0.862 0.000 0.960 68 R CB -0.485 28.982 30.300 -1.388 0.000 0.855 68 R HN 0.072 nan 8.270 nan 0.000 0.432 69 V N 1.834 121.486 119.914 -0.435 0.000 2.231 69 V HA -0.288 3.743 4.120 -0.149 0.000 0.250 69 V C 2.323 178.526 176.094 0.181 0.000 1.058 69 V CA 1.924 64.264 62.300 0.068 0.000 1.022 69 V CB -0.440 31.549 31.823 0.277 0.000 0.640 69 V HN 0.314 nan 8.190 nan 0.000 0.445 70 E N -0.122 120.226 120.200 0.247 0.000 2.110 70 E HA -0.184 4.077 4.350 -0.149 0.000 0.193 70 E C 2.351 179.214 176.600 0.438 0.000 0.988 70 E CA 1.451 58.102 56.400 0.417 0.000 0.804 70 E CB -0.541 29.514 29.700 0.591 0.000 0.745 70 E HN 0.596 nan 8.360 nan 0.000 0.458 71 A N 1.231 124.283 122.820 0.388 0.000 1.883 71 A HA -0.240 3.990 4.320 -0.149 0.000 0.217 71 A C 2.254 179.971 177.584 0.223 0.000 1.186 71 A CA 2.157 54.395 52.037 0.335 0.000 0.624 71 A CB -0.544 18.452 19.000 -0.007 0.000 0.822 71 A HN 0.251 nan 8.150 nan 0.000 0.444 72 M N -0.028 119.666 119.600 0.157 0.000 2.065 72 M HA -0.131 4.259 4.480 -0.149 0.000 0.259 72 M C 1.922 178.315 176.300 0.155 0.000 1.071 72 M CA 1.873 57.293 55.300 0.200 0.000 1.109 72 M CB -0.703 32.112 32.600 0.358 0.000 1.313 72 M HN 0.361 nan 8.290 nan 0.000 0.408 73 L N -1.323 120.010 121.223 0.183 0.000 2.042 73 L HA -0.249 4.002 4.340 -0.149 0.000 0.210 73 L C 2.648 179.561 176.870 0.072 0.000 1.076 73 L CA 1.778 56.704 54.840 0.143 0.000 0.749 73 L CB -1.153 41.021 42.059 0.192 0.000 0.893 73 L HN 0.461 nan 8.230 nan 0.000 0.432 74 H N -0.341 118.662 119.070 -0.111 0.000 2.403 74 H HA -0.081 4.385 4.556 -0.149 0.000 0.298 74 H C 2.198 177.394 175.328 -0.218 0.000 1.059 74 H CA 1.710 57.547 56.048 -0.352 0.000 1.363 74 H CB -0.081 29.113 29.762 -0.947 0.000 1.410 74 H HN 0.115 nan 8.280 nan 0.000 0.528 75 T N 1.318 115.808 114.554 -0.106 0.000 2.684 75 T HA -0.139 4.121 4.350 -0.149 0.000 0.267 75 T C 2.269 176.780 174.700 -0.314 0.000 1.036 75 T CA 1.471 63.453 62.100 -0.196 0.000 1.148 75 T CB -0.357 68.500 68.868 -0.018 0.000 0.863 75 T HN 0.250 nan 8.240 nan 0.000 0.436 76 L N 0.683 121.789 121.223 -0.195 0.000 2.079 76 L HA -0.139 4.111 4.340 -0.149 0.000 0.210 76 L C 2.752 179.508 176.870 -0.190 0.000 1.081 76 L CA 1.543 56.276 54.840 -0.179 0.000 0.752 76 L CB -0.671 41.341 42.059 -0.078 0.000 0.896 76 L HN 0.396 nan 8.230 nan 0.000 0.433 77 E N -0.035 120.049 120.200 -0.193 0.000 2.051 77 E HA -0.211 4.049 4.350 -0.149 0.000 0.192 77 E C 2.361 178.798 176.600 -0.270 0.000 0.991 77 E CA 1.010 57.301 56.400 -0.182 0.000 0.799 77 E CB -0.008 29.627 29.700 -0.108 0.000 0.748 77 E HN 0.419 nan 8.360 nan 0.000 0.449 78 R N 0.373 120.607 120.500 -0.444 0.000 2.081 78 R HA -0.087 4.164 4.340 -0.149 0.000 0.235 78 R C 2.422 178.543 176.300 -0.298 0.000 1.131 78 R CA 1.040 56.872 56.100 -0.447 0.000 0.960 78 R CB -0.224 29.670 30.300 -0.676 0.000 0.856 78 R HN 0.196 nan 8.270 nan 0.000 0.436 79 I N 1.178 121.562 120.570 -0.311 0.000 2.226 79 I HA -0.276 3.805 4.170 -0.149 0.000 0.245 79 I C 1.557 177.553 176.117 -0.201 0.000 1.100 79 I CA 1.080 62.216 61.300 -0.273 0.000 1.374 79 I CB -0.358 37.412 38.000 -0.384 0.000 1.057 79 I HN 0.182 nan 8.210 nan 0.000 0.413 80 N N 0.300 118.893 118.700 -0.179 0.000 2.381 80 N HA -0.102 4.548 4.740 -0.149 0.000 0.182 80 N C 1.767 177.213 175.510 -0.106 0.000 1.025 80 N CA 1.007 53.983 53.050 -0.124 0.000 0.888 80 N CB -0.072 38.355 38.487 -0.098 0.000 0.965 80 N HN 0.200 nan 8.380 nan 0.000 0.438 81 S N -0.145 115.480 115.700 -0.126 0.000 2.524 81 S HA -0.013 4.368 4.470 -0.149 0.000 0.216 81 S C 0.191 174.732 174.600 -0.099 0.000 0.987 81 S CA -0.233 57.905 58.200 -0.104 0.000 0.909 81 S CB 0.275 63.406 63.200 -0.115 0.000 0.781 81 S HN 0.232 nan 8.310 nan 0.000 0.521 82 D N 2.072 122.403 120.400 -0.115 0.000 2.359 82 D HA 0.214 4.764 4.640 -0.149 0.000 0.230 82 D C -1.684 174.562 176.300 -0.089 0.000 1.118 82 D CA -2.230 51.709 54.000 -0.100 0.000 0.844 82 D CB 1.574 42.308 40.800 -0.111 0.000 1.059 82 D HN 0.052 nan 8.370 nan 0.000 0.493 83 P HA -0.080 nan 4.420 nan 0.000 0.229 83 P C 1.173 178.448 177.300 -0.042 0.000 1.160 83 P CA 0.736 63.808 63.100 -0.046 0.000 0.777 83 P CB 0.027 31.708 31.700 -0.032 0.000 0.814 84 T N -2.668 111.852 114.554 -0.057 0.000 2.867 84 T HA -0.044 4.216 4.350 -0.149 0.000 0.268 84 T C 0.774 175.378 174.700 -0.161 0.000 1.057 84 T CA 0.401 62.465 62.100 -0.061 0.000 1.136 84 T CB -0.609 68.232 68.868 -0.045 0.000 0.874 84 T HN -0.058 nan 8.240 nan 0.000 0.466 85 L N 1.993 123.088 121.223 -0.213 0.000 2.313 85 L HA 0.536 4.787 4.340 -0.149 0.000 0.283 85 L C -0.460 176.291 176.870 -0.199 0.000 1.013 85 L CA -1.368 53.242 54.840 -0.383 0.000 0.816 85 L CB 0.663 42.470 42.059 -0.420 0.000 1.236 85 L HN 0.318 nan 8.230 nan 0.000 0.419 86 L N 6.501 127.697 121.223 -0.046 0.000 3.844 86 L HA -0.170 4.081 4.340 -0.149 0.000 0.580 86 L C -1.989 174.903 176.870 0.037 0.000 1.156 86 L CA -0.254 54.645 54.840 0.098 0.000 0.848 86 L CB -1.197 40.863 42.059 0.002 0.000 1.283 86 L HN 0.529 nan 8.230 nan 0.000 0.803 87 P HA 0.065 nan 4.420 nan 0.000 0.271 87 P C 0.433 177.739 177.300 0.010 0.000 1.216 87 P CA 0.144 63.257 63.100 0.021 0.000 0.776 87 P CB 0.670 32.391 31.700 0.034 0.000 0.881 88 N N -0.388 118.306 118.700 -0.010 0.000 2.732 88 N HA -0.197 4.453 4.740 -0.149 0.000 0.250 88 N C -0.403 175.106 175.510 -0.003 0.000 1.097 88 N CA 0.964 54.005 53.050 -0.016 0.000 0.812 88 N CB -1.514 36.953 38.487 -0.032 0.000 1.148 88 N HN 0.490 nan 8.380 nan 0.000 0.572 89 I N 0.258 120.828 120.570 0.001 0.000 2.474 89 I HA 0.312 4.392 4.170 -0.149 0.000 0.294 89 I C 0.225 176.331 176.117 -0.018 0.000 1.005 89 I CA -0.719 60.582 61.300 0.002 0.000 1.113 89 I CB 1.799 39.808 38.000 0.015 0.000 1.289 89 I HN -0.013 nan 8.210 nan 0.000 0.436 90 T N 4.607 119.150 114.554 -0.018 0.000 2.779 90 T HA 0.608 4.868 4.350 -0.149 0.000 0.280 90 T C -0.416 174.266 174.700 -0.030 0.000 0.987 90 T CA -0.777 61.305 62.100 -0.030 0.000 0.966 90 T CB 0.952 69.806 68.868 -0.023 0.000 0.933 90 T HN 0.288 nan 8.240 nan 0.000 0.442 91 L N 3.223 124.417 121.223 -0.048 0.000 2.331 91 L HA 0.627 4.877 4.340 -0.149 0.000 0.278 91 L C 1.053 177.907 176.870 -0.026 0.000 1.106 91 L CA -0.445 54.368 54.840 -0.045 0.000 0.824 91 L CB 0.699 42.711 42.059 -0.079 0.000 1.142 91 L HN 0.978 nan 8.230 nan 0.000 0.443 92 G N 1.520 110.318 108.800 -0.004 0.000 2.644 92 G HA2 0.670 4.541 3.960 -0.149 0.000 0.307 92 G HA3 0.670 4.541 3.960 -0.149 0.000 0.307 92 G C -1.009 173.916 174.900 0.042 0.000 1.250 92 G CA -0.486 44.629 45.100 0.024 0.000 0.996 92 G HN 0.861 nan 8.290 nan 0.000 0.489 93 C N -1.563 117.789 119.300 0.086 0.000 3.236 93 C HA 0.884 5.254 4.460 -0.149 0.000 0.312 93 C C -0.807 174.296 174.990 0.189 0.000 1.374 93 C CA -1.046 58.039 59.018 0.113 0.000 1.455 93 C CB 1.307 29.117 27.740 0.118 0.000 1.834 93 C HN 0.892 nan 8.230 nan 0.000 0.460 94 E N 1.041 121.372 120.200 0.218 0.000 2.325 94 E HA 0.637 4.898 4.350 -0.149 0.000 0.248 94 E C -1.317 175.483 176.600 0.333 0.000 0.912 94 E CA -0.384 56.195 56.400 0.298 0.000 0.782 94 E CB 0.847 30.790 29.700 0.406 0.000 1.264 94 E HN 0.687 nan 8.360 nan 0.000 0.417 95 I N 4.096 124.839 120.570 0.287 0.000 2.331 95 I HA 0.446 4.526 4.170 -0.149 0.000 0.292 95 I C 0.390 176.758 176.117 0.419 0.000 0.998 95 I CA -0.533 60.989 61.300 0.371 0.000 1.267 95 I CB 1.196 39.478 38.000 0.469 0.000 1.386 95 I HN 0.353 nan 8.210 nan 0.000 0.476 96 R N 2.967 123.672 120.500 0.342 0.000 2.854 96 R HA 0.348 4.598 4.340 -0.149 0.000 0.271 96 R C -1.130 175.282 176.300 0.187 0.000 0.996 96 R CA -1.041 55.216 56.100 0.261 0.000 0.961 96 R CB 1.848 32.148 30.300 -0.000 0.000 1.182 96 R HN 0.464 nan 8.270 nan 0.000 0.479 97 D N 0.498 121.003 120.400 0.176 0.000 2.316 97 D HA 0.029 4.580 4.640 -0.149 0.000 0.245 97 D C 0.756 177.111 176.300 0.092 0.000 1.171 97 D CA 0.127 54.166 54.000 0.064 0.000 0.856 97 D CB 1.344 42.215 40.800 0.119 0.000 1.090 97 D HN 0.544 nan 8.370 nan 0.000 0.476 98 S N 1.686 117.451 115.700 0.109 0.000 2.478 98 S HA -0.072 4.309 4.470 -0.149 0.000 0.222 98 S C 1.458 176.163 174.600 0.176 0.000 1.008 98 S CA 0.264 58.538 58.200 0.124 0.000 0.928 98 S CB -0.582 62.689 63.200 0.118 0.000 0.781 98 S HN 0.683 nan 8.310 nan 0.000 0.518 99 c N 0.937 119.655 118.600 0.196 0.000 4.104 99 c HA -0.171 4.309 4.570 -0.149 0.000 0.295 99 c C 0.768 175.091 174.090 0.387 0.000 1.491 99 c CA 0.435 56.907 56.329 0.239 0.000 2.053 99 c CB -3.137 39.470 42.510 0.162 0.000 1.287 99 c HN 0.890 nan 8.230 nan 0.000 0.771 100 W N 0.005 121.387 121.300 0.137 0.000 5.770 100 W HA -0.200 4.373 4.660 -0.145 0.000 0.389 100 W C 0.103 176.733 176.519 0.186 0.000 1.469 100 W CA 1.928 59.359 57.345 0.144 0.000 0.975 100 W CB -1.289 28.250 29.460 0.132 0.000 2.622 100 W HN 0.856 nan 8.180 nan 0.000 1.500 101 H N -0.153 118.973 119.070 0.093 0.000 2.865 101 H HA 0.204 4.670 4.556 -0.149 0.000 0.362 101 H C 0.594 175.926 175.328 0.008 0.000 1.114 101 H CA 0.353 56.441 56.048 0.065 0.000 1.208 101 H CB 1.944 31.763 29.762 0.095 0.000 1.727 101 H HN -0.203 nan 8.280 nan 0.000 0.534 102 S N 2.576 118.013 115.700 -0.439 0.000 2.368 102 S HA -0.103 4.277 4.470 -0.149 0.000 0.224 102 S C 2.050 176.581 174.600 -0.115 0.000 1.029 102 S CA 1.220 59.276 58.200 -0.240 0.000 0.988 102 S CB -0.024 63.035 63.200 -0.234 0.000 0.838 102 S HN 0.683 nan 8.310 nan 0.000 0.462 103 A N 1.072 123.827 122.820 -0.108 0.000 1.877 103 A HA -0.043 4.188 4.320 -0.149 0.000 0.216 103 A C 2.311 179.975 177.584 0.134 0.000 1.186 103 A CA 1.534 53.619 52.037 0.080 0.000 0.620 103 A CB -0.978 18.140 19.000 0.197 0.000 0.822 103 A HN 0.335 nan 8.150 nan 0.000 0.443 104 V N -0.045 120.023 119.914 0.256 0.000 2.332 104 V HA -0.264 3.766 4.120 -0.149 0.000 0.248 104 V C 3.053 179.196 176.094 0.082 0.000 1.055 104 V CA 2.042 64.437 62.300 0.158 0.000 1.038 104 V CB -1.256 30.671 31.823 0.174 0.000 0.651 104 V HN 0.621 nan 8.190 nan 0.000 0.450 105 A N -0.374 122.487 122.820 0.068 0.000 1.898 105 A HA -0.170 4.060 4.320 -0.149 0.000 0.216 105 A C 2.149 179.743 177.584 0.016 0.000 1.181 105 A CA 1.986 54.041 52.037 0.029 0.000 0.620 105 A CB -0.526 18.477 19.000 0.004 0.000 0.819 105 A HN 0.447 nan 8.150 nan 0.000 0.442 106 L N 0.147 121.382 121.223 0.019 0.000 2.027 106 L HA -0.136 4.114 4.340 -0.149 0.000 0.206 106 L C 2.284 179.161 176.870 0.011 0.000 1.074 106 L CA 2.635 57.489 54.840 0.023 0.000 0.745 106 L CB -0.729 41.345 42.059 0.025 0.000 0.898 106 L HN 0.598 nan 8.230 nan 0.000 0.433 107 E N -1.032 119.176 120.200 0.014 0.000 2.065 107 E HA -0.297 3.963 4.350 -0.149 0.000 0.201 107 E C 2.042 178.612 176.600 -0.049 0.000 1.016 107 E CA 1.700 58.100 56.400 -0.001 0.000 0.818 107 E CB -0.047 29.664 29.700 0.018 0.000 0.749 107 E HN 0.563 nan 8.360 nan 0.000 0.453 108 Q N 0.047 119.803 119.800 -0.073 0.000 2.119 108 Q HA -0.064 4.187 4.340 -0.149 0.000 0.201 108 Q C 2.350 178.138 176.000 -0.353 0.000 0.972 108 Q CA 1.118 56.805 55.803 -0.194 0.000 0.847 108 Q CB -0.240 28.402 28.738 -0.159 0.000 0.903 108 Q HN 0.176 nan 8.270 nan 0.000 0.433 109 S N 0.907 116.514 115.700 -0.156 0.000 2.399 109 S HA -0.056 4.324 4.470 -0.149 0.000 0.231 109 S C 2.019 176.615 174.600 -0.006 0.000 1.022 109 S CA 0.595 58.798 58.200 0.004 0.000 0.983 109 S CB -0.181 63.101 63.200 0.136 0.000 0.803 109 S HN 0.309 nan 8.310 nan 0.000 0.480 110 I N 1.630 122.174 120.570 -0.043 0.000 2.264 110 I HA -0.178 3.902 4.170 -0.149 0.000 0.248 110 I C 2.359 178.428 176.117 -0.080 0.000 1.111 110 I CA 1.065 62.336 61.300 -0.048 0.000 1.382 110 I CB -0.279 37.707 38.000 -0.024 0.000 1.060 110 I HN 0.187 nan 8.210 nan 0.000 0.418 111 E N 0.275 120.395 120.200 -0.134 0.000 2.268 111 E HA -0.162 4.098 4.350 -0.149 0.000 0.195 111 E C 2.038 178.597 176.600 -0.067 0.000 0.995 111 E CA 1.102 57.424 56.400 -0.130 0.000 0.836 111 E CB -0.188 29.400 29.700 -0.187 0.000 0.763 111 E HN 0.424 nan 8.360 nan 0.000 0.491 112 F N 0.598 120.518 119.950 -0.049 0.000 2.259 112 F HA -0.053 4.381 4.527 -0.155 0.000 0.298 112 F C 1.895 177.610 175.800 -0.142 0.000 1.088 112 F CA 0.481 58.443 58.000 -0.065 0.000 1.358 112 F CB -0.359 38.608 39.000 -0.055 0.000 1.040 112 F HN 0.002 nan 8.300 nan 0.000 0.505 113 I N -0.913 119.622 120.570 -0.059 0.000 3.805 113 I HA 0.257 4.338 4.170 -0.149 0.000 0.337 113 I C 0.113 176.044 176.117 -0.310 0.000 1.539 113 I CA -0.130 60.952 61.300 -0.363 0.000 1.176 113 I CB -0.471 36.980 38.000 -0.916 0.000 1.248 113 I HN 0.002 nan 8.210 nan 0.000 0.437 114 R N -0.183 120.241 120.500 -0.127 0.000 2.868 114 R HA 0.559 4.809 4.340 -0.149 0.000 0.289 114 R C -0.877 175.406 176.300 -0.028 0.000 1.443 114 R CA -0.443 55.613 56.100 -0.073 0.000 1.651 114 R CB 0.194 30.467 30.300 -0.045 0.000 1.242 114 R HN 0.234 nan 8.270 nan 0.000 0.621 142 P HA 0.135 nan 4.420 nan 0.000 0.269 142 P C -0.262 177.039 177.300 0.002 0.000 1.217 142 P CA -0.395 62.710 63.100 0.008 0.000 0.783 142 P CB 0.404 32.108 31.700 0.006 0.000 0.898 143 I N 2.161 122.722 120.570 -0.015 0.000 2.342 143 I HA 0.004 4.084 4.170 -0.149 0.000 0.291 143 I C 1.523 177.593 176.117 -0.077 0.000 1.010 143 I CA -0.303 60.953 61.300 -0.073 0.000 1.308 143 I CB 1.261 39.167 38.000 -0.156 0.000 1.400 143 I HN 0.135 nan 8.210 nan 0.000 0.488 144 V N 5.889 125.760 119.914 -0.071 0.000 2.825 144 V HA 0.287 4.317 4.120 -0.149 0.000 0.246 144 V C 0.942 177.016 176.094 -0.035 0.000 1.068 144 V CA 1.057 63.336 62.300 -0.034 0.000 1.088 144 V CB 0.489 32.303 31.823 -0.016 0.000 0.733 144 V HN 0.917 nan 8.190 nan 0.000 0.468 145 G N -1.313 107.437 108.800 -0.083 0.000 2.601 145 G HA2 0.542 4.412 3.960 -0.149 0.000 0.291 145 G HA3 0.542 4.412 3.960 -0.149 0.000 0.291 145 G C -2.157 172.645 174.900 -0.163 0.000 1.456 145 G CA -0.317 44.739 45.100 -0.073 0.000 0.804 145 G HN -0.141 nan 8.290 nan 0.000 0.499 146 V N 1.474 121.302 119.914 -0.143 0.000 2.638 146 V HA 0.455 4.486 4.120 -0.149 0.000 0.306 146 V C -0.531 175.510 176.094 -0.088 0.000 1.052 146 V CA -0.880 61.298 62.300 -0.204 0.000 0.885 146 V CB 1.757 33.432 31.823 -0.246 0.000 0.999 146 V HN 0.641 nan 8.190 nan 0.000 0.424 147 I N 4.417 124.943 120.570 -0.072 0.000 2.325 147 I HA 0.722 4.802 4.170 -0.149 0.000 0.291 147 I C 0.888 176.992 176.117 -0.022 0.000 1.019 147 I CA 0.740 62.048 61.300 0.013 0.000 1.302 147 I CB 0.309 38.359 38.000 0.084 0.000 1.401 147 I HN 0.941 nan 8.210 nan 0.000 0.485 148 G N 8.782 117.585 108.800 0.005 0.000 2.500 148 G HA2 -0.085 3.786 3.960 -0.149 0.000 0.209 148 G HA3 -0.085 3.786 3.960 -0.149 0.000 0.209 148 G C -3.133 171.708 174.900 -0.099 0.000 1.283 148 G CA -0.816 44.212 45.100 -0.120 0.000 0.960 148 G HN 0.441 nan 8.290 nan 0.000 0.528 149 P HA 0.385 nan 4.420 nan 0.000 0.302 149 P C 1.280 178.390 177.300 -0.317 0.000 1.307 149 P CA 0.757 63.766 63.100 -0.152 0.000 0.754 149 P CB 0.436 32.061 31.700 -0.124 0.000 1.298 150 G N -0.710 107.943 108.800 -0.246 0.000 2.394 150 G HA2 -0.090 3.780 3.960 -0.149 0.000 0.215 150 G HA3 -0.090 3.780 3.960 -0.149 0.000 0.215 150 G C 0.779 175.375 174.900 -0.506 0.000 1.165 150 G CA 0.768 45.727 45.100 -0.234 0.000 0.784 150 G HN 0.653 nan 8.290 nan 0.000 0.535 151 S N -0.596 114.548 115.700 -0.928 0.000 2.541 151 S HA 0.455 4.835 4.470 -0.149 0.000 0.283 151 S C 1.536 175.870 174.600 -0.443 0.000 1.196 151 S CA 0.274 57.983 58.200 -0.819 0.000 1.062 151 S CB 1.727 64.156 63.200 -1.286 0.000 1.009 151 S HN 0.104 nan 8.310 nan 0.000 0.502 152 S N 3.053 118.586 115.700 -0.277 0.000 2.353 152 S HA -0.143 4.237 4.470 -0.149 0.000 0.222 152 S C 2.195 176.639 174.600 -0.261 0.000 1.035 152 S CA 1.989 60.052 58.200 -0.229 0.000 1.025 152 S CB -0.698 62.450 63.200 -0.087 0.000 0.902 152 S HN 0.983 nan 8.310 nan 0.000 0.440 153 S N 1.137 116.725 115.700 -0.187 0.000 2.428 153 S HA -0.011 4.369 4.470 -0.149 0.000 0.230 153 S C 1.838 176.319 174.600 -0.198 0.000 1.014 153 S CA 0.908 59.008 58.200 -0.166 0.000 0.957 153 S CB -0.606 62.544 63.200 -0.083 0.000 0.784 153 S HN 0.296 nan 8.310 nan 0.000 0.499 154 V N 2.592 122.349 119.914 -0.261 0.000 2.323 154 V HA -0.058 3.972 4.120 -0.149 0.000 0.244 154 V C 3.150 179.117 176.094 -0.212 0.000 1.041 154 V CA 1.482 63.633 62.300 -0.249 0.000 1.025 154 V CB -1.598 30.019 31.823 -0.343 0.000 0.656 154 V HN 0.623 nan 8.190 nan 0.000 0.451 155 A N 0.219 122.884 122.820 -0.258 0.000 1.892 155 A HA -0.257 3.973 4.320 -0.149 0.000 0.218 155 A C 2.221 179.642 177.584 -0.272 0.000 1.188 155 A CA 2.331 54.236 52.037 -0.221 0.000 0.631 155 A CB -0.701 18.151 19.000 -0.247 0.000 0.822 155 A HN 0.490 nan 8.150 nan 0.000 0.447 156 I N -0.908 119.428 120.570 -0.391 0.000 2.151 156 I HA -0.339 3.742 4.170 -0.149 0.000 0.243 156 I C 2.826 178.883 176.117 -0.100 0.000 1.080 156 I CA 2.041 63.115 61.300 -0.376 0.000 1.339 156 I CB -0.257 37.539 38.000 -0.339 0.000 1.039 156 I HN 0.462 nan 8.210 nan 0.000 0.409 157 Q N 0.621 120.371 119.800 -0.082 0.000 2.084 157 Q HA -0.152 4.099 4.340 -0.149 0.000 0.202 157 Q C 2.070 178.079 176.000 0.014 0.000 0.978 157 Q CA 1.959 57.751 55.803 -0.019 0.000 0.844 157 Q CB -0.409 28.304 28.738 -0.042 0.000 0.898 157 Q HN 0.365 nan 8.270 nan 0.000 0.426 158 V N 0.653 120.565 119.914 -0.003 0.000 2.261 158 V HA -0.281 3.750 4.120 -0.149 0.000 0.246 158 V C 2.396 178.546 176.094 0.093 0.000 1.047 158 V CA 2.107 64.437 62.300 0.050 0.000 1.015 158 V CB -0.849 31.002 31.823 0.046 0.000 0.642 158 V HN 0.464 nan 8.190 nan 0.000 0.446 159 Q N 0.983 120.833 119.800 0.083 0.000 2.152 159 Q HA -0.237 4.013 4.340 -0.149 0.000 0.206 159 Q C 1.793 177.906 176.000 0.188 0.000 0.985 159 Q CA 2.383 58.283 55.803 0.162 0.000 0.863 159 Q CB -0.819 28.000 28.738 0.135 0.000 0.904 159 Q HN 0.776 nan 8.270 nan 0.000 0.422 160 N N -0.913 117.884 118.700 0.162 0.000 2.205 160 N HA -0.159 4.492 4.740 -0.149 0.000 0.186 160 N C 1.416 176.997 175.510 0.119 0.000 1.015 160 N CA 0.953 54.087 53.050 0.140 0.000 0.862 160 N CB -0.087 38.468 38.487 0.113 0.000 0.986 160 N HN 0.219 nan 8.380 nan 0.000 0.429 161 L N 1.016 122.322 121.223 0.138 0.000 2.071 161 L HA 0.041 4.292 4.340 -0.149 0.000 0.201 161 L C 1.871 178.897 176.870 0.259 0.000 1.076 161 L CA 1.097 56.052 54.840 0.191 0.000 0.755 161 L CB -0.393 41.772 42.059 0.177 0.000 0.915 161 L HN 0.107 nan 8.230 nan 0.000 0.445 162 L N -0.057 121.291 121.223 0.207 0.000 2.043 162 L HA -0.275 3.976 4.340 -0.149 0.000 0.212 162 L C 2.686 179.604 176.870 0.080 0.000 1.075 162 L CA 1.899 56.849 54.840 0.184 0.000 0.752 162 L CB -1.047 41.089 42.059 0.128 0.000 0.891 162 L HN 0.556 nan 8.230 nan 0.000 0.432 163 Q N 0.579 120.410 119.800 0.052 0.000 2.291 163 Q HA -0.181 4.069 4.340 -0.149 0.000 0.206 163 Q C 1.939 177.828 176.000 -0.185 0.000 0.976 163 Q CA 1.397 57.156 55.803 -0.073 0.000 0.875 163 Q CB -0.348 28.483 28.738 0.154 0.000 0.927 163 Q HN 0.560 nan 8.270 nan 0.000 0.450 164 L N -0.798 120.341 121.223 -0.140 0.000 2.554 164 L HA 0.115 4.365 4.340 -0.149 0.000 0.226 164 L C 0.618 177.082 176.870 -0.677 0.000 1.137 164 L CA 0.332 54.947 54.840 -0.376 0.000 0.863 164 L CB 0.091 41.890 42.059 -0.432 0.000 0.985 164 L HN 0.169 nan 8.230 nan 0.000 0.451 165 F N -0.959 118.896 119.950 -0.158 0.000 2.775 165 F HA 0.225 4.750 4.527 -0.003 0.000 0.313 165 F C 0.511 176.166 175.800 -0.242 0.000 1.121 165 F CA -0.695 57.219 58.000 -0.142 0.000 1.206 165 F CB -0.275 38.679 39.000 -0.076 0.000 1.052 165 F HN 0.011 nan 8.300 nan 0.000 0.524 166 N N 1.668 120.130 118.700 -0.396 0.000 2.714 166 N HA -0.223 4.427 4.740 -0.149 0.000 0.252 166 N C -0.710 174.515 175.510 -0.475 0.000 1.014 166 N CA 0.146 52.699 53.050 -0.830 0.000 0.735 166 N CB -1.085 37.240 38.487 -0.270 0.000 0.924 166 N HN 0.293 nan 8.380 nan 0.000 0.540 167 I N 0.605 120.962 120.570 -0.355 0.000 2.371 167 I HA 0.284 4.365 4.170 -0.149 0.000 0.282 167 I C -2.185 173.998 176.117 0.110 0.000 1.031 167 I CA -2.028 59.247 61.300 -0.042 0.000 1.180 167 I CB 1.258 39.248 38.000 -0.017 0.000 1.336 167 I HN -0.191 nan 8.210 nan 0.000 0.467 168 P HA -0.030 nan 4.420 nan 0.000 0.265 168 P C -1.008 176.364 177.300 0.121 0.000 1.187 168 P CA 0.059 63.323 63.100 0.273 0.000 0.766 168 P CB 0.435 32.257 31.700 0.203 0.000 0.820 169 Q N 2.885 122.741 119.800 0.094 0.000 2.337 169 Q HA 0.557 4.807 4.340 -0.149 0.000 0.270 169 Q C -1.491 174.407 176.000 -0.170 0.000 1.043 169 Q CA -0.625 55.182 55.803 0.006 0.000 0.794 169 Q CB 1.080 29.881 28.738 0.104 0.000 1.281 169 Q HN 0.360 nan 8.270 nan 0.000 0.446 170 I N 3.067 123.545 120.570 -0.153 0.000 2.439 170 I HA 0.538 4.618 4.170 -0.149 0.000 0.283 170 I C -0.310 175.698 176.117 -0.182 0.000 1.023 170 I CA -0.760 60.411 61.300 -0.215 0.000 1.100 170 I CB 1.725 39.735 38.000 0.016 0.000 1.238 170 I HN 0.682 nan 8.210 nan 0.000 0.445 171 A N 5.110 127.700 122.820 -0.384 0.000 2.264 171 A HA 0.620 4.850 4.320 -0.149 0.000 0.304 171 A C -0.296 177.206 177.584 -0.135 0.000 1.100 171 A CA -0.187 51.680 52.037 -0.284 0.000 0.839 171 A CB 0.466 19.345 19.000 -0.203 0.000 1.121 171 A HN 0.805 nan 8.150 nan 0.000 0.496 172 Y N -1.586 118.731 120.300 0.028 0.000 2.563 172 Y HA 0.366 4.826 4.550 -0.149 0.000 0.250 172 Y C 0.883 176.773 175.900 -0.017 0.000 1.126 172 Y CA 0.274 58.406 58.100 0.054 0.000 1.231 172 Y CB -0.096 38.473 38.460 0.181 0.000 1.288 172 Y HN 0.597 nan 8.280 nan 0.000 0.537 173 S N -0.678 114.866 115.700 -0.260 0.000 2.760 173 S HA 0.556 4.936 4.470 -0.149 0.000 0.263 173 S C 0.451 174.969 174.600 -0.136 0.000 1.007 173 S CA 0.049 58.186 58.200 -0.104 0.000 1.358 173 S CB -0.410 62.848 63.200 0.097 0.000 1.228 173 S HN 0.448 nan 8.310 nan 0.000 0.684 174 A N 2.656 125.379 122.820 -0.161 0.000 2.539 174 A HA 0.561 4.792 4.320 -0.149 0.000 0.306 174 A C 1.160 178.730 177.584 -0.023 0.000 1.392 174 A CA 0.188 52.160 52.037 -0.108 0.000 1.060 174 A CB -0.355 18.590 19.000 -0.091 0.000 1.134 174 A HN 0.605 nan 8.150 nan 0.000 0.542 175 T N -0.378 114.177 114.554 0.001 0.000 3.086 175 T HA 0.139 4.399 4.350 -0.149 0.000 0.250 175 T C 0.968 175.736 174.700 0.114 0.000 1.074 175 T CA 0.490 62.642 62.100 0.086 0.000 0.988 175 T CB -0.235 68.739 68.868 0.177 0.000 0.988 175 T HN 0.597 nan 8.240 nan 0.000 0.530 176 S N 0.821 116.560 115.700 0.064 0.000 2.549 176 S HA 0.205 4.585 4.470 -0.149 0.000 0.286 176 S C 1.420 176.003 174.600 -0.029 0.000 1.314 176 S CA -0.462 57.749 58.200 0.017 0.000 1.062 176 S CB 0.212 63.381 63.200 -0.053 0.000 0.865 176 S HN 0.422 nan 8.310 nan 0.000 0.498 177 M N 3.018 122.600 119.600 -0.029 0.000 2.202 177 M HA -0.125 4.265 4.480 -0.149 0.000 0.262 177 M C 1.304 177.595 176.300 -0.014 0.000 1.063 177 M CA 1.501 56.790 55.300 -0.017 0.000 1.097 177 M CB -0.438 32.142 32.600 -0.032 0.000 1.382 177 M HN 0.631 nan 8.290 nan 0.000 0.413 178 D N 0.637 121.017 120.400 -0.034 0.000 2.190 178 D HA -0.143 4.408 4.640 -0.149 0.000 0.200 178 D C 1.829 178.181 176.300 0.086 0.000 0.992 178 D CA 1.244 55.265 54.000 0.035 0.000 0.854 178 D CB -0.321 40.493 40.800 0.024 0.000 0.936 178 D HN 0.366 nan 8.370 nan 0.000 0.462 179 L N 0.290 121.421 121.223 -0.154 0.000 2.478 179 L HA -0.024 4.226 4.340 -0.149 0.000 0.223 179 L C 2.067 178.959 176.870 0.038 0.000 1.140 179 L CA 0.312 54.949 54.840 -0.338 0.000 0.842 179 L CB -0.031 41.574 42.059 -0.757 0.000 0.953 179 L HN -0.116 nan 8.230 nan 0.000 0.452 180 S N -1.129 114.616 115.700 0.076 0.000 2.474 180 S HA -0.117 4.264 4.470 -0.149 0.000 0.235 180 S C 0.789 175.460 174.600 0.119 0.000 0.997 180 S CA 0.479 58.738 58.200 0.098 0.000 0.949 180 S CB -0.330 62.907 63.200 0.062 0.000 0.766 180 S HN 0.358 nan 8.310 nan 0.000 0.517 181 D N 1.623 122.125 120.400 0.170 0.000 2.344 181 D HA 0.094 4.644 4.640 -0.149 0.000 0.253 181 D C 0.683 177.041 176.300 0.097 0.000 1.255 181 D CA -0.019 54.044 54.000 0.105 0.000 0.894 181 D CB 0.583 41.413 40.800 0.050 0.000 1.067 181 D HN -0.136 nan 8.370 nan 0.000 0.492 182 K N 1.835 122.266 120.400 0.052 0.000 2.418 182 K HA -0.020 4.210 4.320 -0.149 0.000 0.195 182 K C 1.799 178.393 176.600 -0.010 0.000 1.035 182 K CA 0.463 56.776 56.287 0.044 0.000 1.003 182 K CB -0.144 32.373 32.500 0.028 0.000 0.793 182 K HN 0.581 nan 8.250 nan 0.000 0.494 183 T N -0.974 113.551 114.554 -0.050 0.000 2.812 183 T HA -0.016 4.244 4.350 -0.149 0.000 0.264 183 T C 2.049 176.661 174.700 -0.147 0.000 1.042 183 T CA 0.712 62.765 62.100 -0.078 0.000 1.140 183 T CB -0.228 68.593 68.868 -0.078 0.000 0.870 183 T HN 0.051 nan 8.240 nan 0.000 0.445 184 L N -1.194 119.858 121.223 -0.285 0.000 2.209 184 L HA 0.304 4.554 4.340 -0.149 0.000 0.207 184 L C 0.416 176.855 176.870 -0.718 0.000 1.094 184 L CA 0.659 55.126 54.840 -0.622 0.000 0.790 184 L CB 0.081 41.526 42.059 -1.022 0.000 0.932 184 L HN 0.228 nan 8.230 nan 0.000 0.447 185 F N -0.959 118.999 119.950 0.013 0.000 2.577 185 F HA 0.248 4.685 4.527 -0.150 0.000 0.342 185 F C 1.223 177.086 175.800 0.105 0.000 1.479 185 F CA -0.794 57.232 58.000 0.043 0.000 1.110 185 F CB 0.059 39.033 39.000 -0.044 0.000 1.306 185 F HN -0.224 nan 8.300 nan 0.000 0.554 186 K N -0.138 120.388 120.400 0.209 0.000 2.097 186 K HA -0.139 4.092 4.320 -0.149 0.000 0.206 186 K C 0.669 177.277 176.600 0.012 0.000 1.049 186 K CA 1.709 58.047 56.287 0.086 0.000 0.933 186 K CB -0.010 32.509 32.500 0.031 0.000 0.717 186 K HN 0.417 nan 8.250 nan 0.000 0.442 187 Y N -0.569 119.824 120.300 0.154 0.000 2.495 187 Y HA 0.140 4.608 4.550 -0.137 0.000 0.293 187 Y C -0.307 175.687 175.900 0.157 0.000 1.186 187 Y CA -0.370 57.809 58.100 0.133 0.000 1.266 187 Y CB 0.111 38.641 38.460 0.116 0.000 1.101 187 Y HN -0.032 nan 8.280 nan 0.000 0.517 188 F N 1.154 121.170 119.950 0.109 0.000 2.444 188 F HA 0.661 5.096 4.527 -0.153 0.000 0.342 188 F C -0.669 175.083 175.800 -0.079 0.000 1.121 188 F CA -1.041 56.971 58.000 0.021 0.000 0.997 188 F CB 0.664 39.665 39.000 0.001 0.000 1.130 188 F HN -0.177 nan 8.300 nan 0.000 0.454 189 M N 5.685 124.773 119.600 -0.854 0.000 2.667 189 M HA 0.605 4.996 4.480 -0.149 0.000 0.286 189 M C -1.247 174.396 176.300 -1.096 0.000 1.270 189 M CA -0.775 54.006 55.300 -0.865 0.000 0.826 189 M CB 3.093 35.242 32.600 -0.751 0.000 1.743 189 M HN 0.632 nan 8.290 nan 0.000 0.460 190 R N -0.542 119.482 120.500 -0.794 0.000 2.707 190 R HA 0.614 4.864 4.340 -0.149 0.000 0.272 190 R C -0.409 175.791 176.300 -0.167 0.000 1.011 190 R CA -0.952 54.885 56.100 -0.438 0.000 0.893 190 R CB 0.960 31.092 30.300 -0.281 0.000 1.233 190 R HN 0.552 nan 8.270 nan 0.000 0.464 191 V N -1.095 118.839 119.914 0.033 0.000 3.633 191 V HA 0.204 4.234 4.120 -0.149 0.000 0.283 191 V C 0.603 176.692 176.094 -0.008 0.000 1.305 191 V CA 0.261 62.672 62.300 0.185 0.000 1.153 191 V CB -0.384 31.630 31.823 0.318 0.000 0.950 191 V HN 0.466 nan 8.190 nan 0.000 0.432 192 V N -3.239 116.575 119.914 -0.166 0.000 3.019 192 V HA 0.790 4.821 4.120 -0.149 0.000 0.317 192 V C -2.655 173.366 176.094 -0.122 0.000 1.094 192 V CA -2.541 59.574 62.300 -0.309 0.000 1.000 192 V CB 1.854 33.375 31.823 -0.505 0.000 1.060 192 V HN 0.111 nan 8.190 nan 0.000 0.443 193 P HA 0.295 nan 4.420 nan 0.000 0.278 193 P C -0.290 177.058 177.300 0.079 0.000 1.258 193 P CA -0.055 63.059 63.100 0.023 0.000 0.811 193 P CB 1.354 33.083 31.700 0.049 0.000 1.063 194 S N -0.191 115.572 115.700 0.105 0.000 2.652 194 S HA 0.183 4.564 4.470 -0.149 0.000 0.270 194 S C 0.664 175.359 174.600 0.158 0.000 1.243 194 S CA -0.421 57.846 58.200 0.112 0.000 0.999 194 S CB 0.122 63.368 63.200 0.077 0.000 0.973 194 S HN 0.294 nan 8.310 nan 0.000 0.544 195 D N 1.113 121.602 120.400 0.148 0.000 2.378 195 D HA 0.125 4.675 4.640 -0.149 0.000 0.227 195 D C 1.894 178.240 176.300 0.077 0.000 1.012 195 D CA 0.797 54.901 54.000 0.173 0.000 0.905 195 D CB -0.532 40.407 40.800 0.232 0.000 0.895 195 D HN 0.677 nan 8.370 nan 0.000 0.532 196 A N 0.561 123.417 122.820 0.060 0.000 1.978 196 A HA -0.257 3.974 4.320 -0.149 0.000 0.220 196 A C 2.098 179.711 177.584 0.048 0.000 1.170 196 A CA 1.373 53.436 52.037 0.044 0.000 0.636 196 A CB -0.254 18.782 19.000 0.060 0.000 0.810 196 A HN 0.242 nan 8.150 nan 0.000 0.448 197 Q N -1.614 118.233 119.800 0.078 0.000 2.165 197 Q HA -0.086 4.164 4.340 -0.149 0.000 0.197 197 Q C 2.325 178.075 176.000 -0.416 0.000 0.952 197 Q CA 1.039 56.841 55.803 -0.001 0.000 0.848 197 Q CB -0.129 28.812 28.738 0.338 0.000 0.931 197 Q HN 0.841 nan 8.270 nan 0.000 0.470 198 Q N 0.824 120.471 119.800 -0.255 0.000 2.030 198 Q HA -0.204 4.046 4.340 -0.149 0.000 0.204 198 Q C 2.030 177.825 176.000 -0.342 0.000 0.986 198 Q CA 1.664 57.120 55.803 -0.579 0.000 0.843 198 Q CB -0.192 28.410 28.738 -0.226 0.000 0.904 198 Q HN 0.358 nan 8.270 nan 0.000 0.420 199 A N 0.879 123.726 122.820 0.043 0.000 1.883 199 A HA -0.269 3.962 4.320 -0.149 0.000 0.217 199 A C 2.076 179.666 177.584 0.010 0.000 1.186 199 A CA 1.851 54.013 52.037 0.208 0.000 0.624 199 A CB -0.741 18.367 19.000 0.181 0.000 0.822 199 A HN 0.421 nan 8.150 nan 0.000 0.444 200 R N 0.111 120.527 120.500 -0.139 0.000 2.103 200 R HA -0.132 4.119 4.340 -0.149 0.000 0.242 200 R C 2.130 178.230 176.300 -0.334 0.000 1.142 200 R CA 2.089 58.096 56.100 -0.156 0.000 0.960 200 R CB -0.766 29.499 30.300 -0.058 0.000 0.858 200 R HN 0.424 nan 8.270 nan 0.000 0.439 201 A N 0.153 122.433 122.820 -0.901 0.000 1.902 201 A HA -0.175 4.056 4.320 -0.149 0.000 0.217 201 A C 2.291 179.656 177.584 -0.364 0.000 1.181 201 A CA 1.679 53.058 52.037 -1.097 0.000 0.623 201 A CB -0.563 17.550 19.000 -1.478 0.000 0.818 201 A HN 0.542 nan 8.150 nan 0.000 0.443 202 M N -0.431 119.040 119.600 -0.214 0.000 2.132 202 M HA -0.102 4.288 4.480 -0.149 0.000 0.263 202 M C 1.856 178.298 176.300 0.237 0.000 1.065 202 M CA 1.585 56.901 55.300 0.026 0.000 1.122 202 M CB -0.133 32.499 32.600 0.054 0.000 1.365 202 M HN 0.205 nan 8.290 nan 0.000 0.411 203 V N 0.633 120.673 119.914 0.209 0.000 2.407 203 V HA -0.276 3.754 4.120 -0.149 0.000 0.248 203 V C 1.680 177.819 176.094 0.076 0.000 1.055 203 V CA 1.914 64.270 62.300 0.093 0.000 1.049 203 V CB -0.913 30.867 31.823 -0.071 0.000 0.662 203 V HN 0.463 nan 8.190 nan 0.000 0.455 204 D N -0.097 120.349 120.400 0.076 0.000 2.183 204 D HA -0.043 4.508 4.640 -0.149 0.000 0.203 204 D C 2.047 178.392 176.300 0.074 0.000 0.969 204 D CA 1.053 55.121 54.000 0.114 0.000 0.842 204 D CB -0.073 40.885 40.800 0.265 0.000 0.957 204 D HN 0.404 nan 8.370 nan 0.000 0.484 205 I N 0.314 120.920 120.570 0.060 0.000 2.315 205 I HA -0.201 3.879 4.170 -0.149 0.000 0.248 205 I C 2.348 178.426 176.117 -0.065 0.000 1.117 205 I CA 0.474 61.781 61.300 0.011 0.000 1.404 205 I CB -0.046 37.978 38.000 0.039 0.000 1.071 205 I HN -0.128 nan 8.210 nan 0.000 0.419 206 V N 0.999 120.958 119.914 0.074 0.000 2.343 206 V HA -0.279 3.751 4.120 -0.149 0.000 0.247 206 V C 2.462 178.526 176.094 -0.049 0.000 1.051 206 V CA 1.773 64.152 62.300 0.131 0.000 1.036 206 V CB -0.702 31.323 31.823 0.337 0.000 0.654 206 V HN 0.381 nan 8.190 nan 0.000 0.451 207 K N 0.203 120.593 120.400 -0.017 0.000 2.026 207 K HA -0.198 4.033 4.320 -0.149 0.000 0.208 207 K C 2.585 179.121 176.600 -0.107 0.000 1.048 207 K CA 1.886 58.151 56.287 -0.037 0.000 0.929 207 K CB -0.433 32.067 32.500 0.000 0.000 0.713 207 K HN 0.508 nan 8.250 nan 0.000 0.439 208 R N 0.516 120.943 120.500 -0.122 0.000 2.091 208 R HA -0.183 4.068 4.340 -0.149 0.000 0.238 208 R C 2.457 178.604 176.300 -0.255 0.000 1.136 208 R CA 2.239 58.254 56.100 -0.142 0.000 0.959 208 R CB -2.224 28.018 30.300 -0.098 0.000 0.856 208 R HN 0.584 nan 8.270 nan 0.000 0.437 209 Y N -0.403 119.599 120.300 -0.497 0.000 2.471 209 Y HA 0.408 4.868 4.550 -0.149 0.000 0.286 209 Y C 1.337 176.802 175.900 -0.725 0.000 1.188 209 Y CA 0.331 57.976 58.100 -0.759 0.000 1.286 209 Y CB -0.750 36.844 38.460 -1.444 0.000 1.072 209 Y HN 0.627 nan 8.280 nan 0.000 0.517 210 N N -1.351 117.105 118.700 -0.407 0.000 2.776 210 N HA -0.140 4.510 4.740 -0.149 0.000 0.249 210 N C -0.734 174.805 175.510 0.048 0.000 1.111 210 N CA 0.743 53.712 53.050 -0.134 0.000 0.711 210 N CB -1.981 36.473 38.487 -0.055 0.000 1.065 210 N HN 0.559 nan 8.380 nan 0.000 0.556 211 W N 0.069 121.415 121.300 0.076 0.000 2.338 211 W HA 0.462 5.032 4.660 -0.150 0.000 0.307 211 W C 1.562 178.138 176.519 0.095 0.000 1.167 211 W CA 0.078 57.481 57.345 0.096 0.000 1.208 211 W CB 0.364 29.889 29.460 0.108 0.000 1.228 211 W HN 0.242 nan 8.180 nan 0.000 0.499 212 T N -1.183 113.573 114.554 0.336 0.000 3.003 212 T HA 0.131 4.391 4.350 -0.149 0.000 0.261 212 T C -0.561 174.306 174.700 0.277 0.000 1.003 212 T CA 0.203 62.446 62.100 0.237 0.000 0.917 212 T CB -0.085 68.889 68.868 0.178 0.000 1.084 212 T HN 0.172 nan 8.240 nan 0.000 0.522 213 Y N 2.415 122.799 120.300 0.141 0.000 2.322 213 Y HA 0.582 5.043 4.550 -0.149 0.000 0.324 213 Y C -0.825 175.123 175.900 0.079 0.000 1.027 213 Y CA -1.452 56.702 58.100 0.091 0.000 1.179 213 Y CB 1.643 40.144 38.460 0.067 0.000 1.136 213 Y HN 0.250 nan 8.280 nan 0.000 0.449 214 V N 0.783 120.552 119.914 -0.243 0.000 3.160 214 V HA 0.796 4.826 4.120 -0.149 0.000 0.310 214 V C -0.704 175.267 176.094 -0.204 0.000 1.181 214 V CA -0.822 61.402 62.300 -0.126 0.000 1.047 214 V CB 1.854 33.716 31.823 0.065 0.000 1.068 214 V HN 0.574 nan 8.190 nan 0.000 0.441 215 S N 0.479 116.144 115.700 -0.058 0.000 2.638 215 S HA 0.932 5.312 4.470 -0.149 0.000 0.298 215 S C -0.175 174.449 174.600 0.039 0.000 1.111 215 S CA -0.069 58.127 58.200 -0.006 0.000 1.027 215 S CB 1.581 64.847 63.200 0.110 0.000 1.064 215 S HN 1.599 nan 8.310 nan 0.000 0.525 216 A N 1.567 124.431 122.820 0.073 0.000 2.356 216 A HA 0.784 5.014 4.320 -0.149 0.000 0.310 216 A C -1.213 176.442 177.584 0.118 0.000 1.075 216 A CA -0.579 51.499 52.037 0.069 0.000 0.746 216 A CB 0.965 20.021 19.000 0.093 0.000 1.221 216 A HN 0.581 nan 8.150 nan 0.000 0.443 217 V N 4.874 124.826 119.914 0.063 0.000 2.638 217 V HA 0.564 4.595 4.120 -0.149 0.000 0.306 217 V C -0.660 175.467 176.094 0.055 0.000 1.052 217 V CA -0.572 61.753 62.300 0.042 0.000 0.885 217 V CB 1.808 33.620 31.823 -0.018 0.000 0.999 217 V HN 1.093 nan 8.190 nan 0.000 0.424 218 H N 0.854 119.910 119.070 -0.023 0.000 2.865 218 H HA 0.551 5.017 4.556 -0.150 0.000 0.372 218 H C -0.833 174.462 175.328 -0.054 0.000 1.173 218 H CA -0.741 55.282 56.048 -0.042 0.000 1.147 218 H CB 1.955 31.669 29.762 -0.079 0.000 1.805 218 H HN 0.434 nan 8.280 nan 0.000 0.553 219 T N 2.794 117.386 114.554 0.063 0.000 2.851 219 T HA 0.026 4.287 4.350 -0.149 0.000 0.298 219 T C 0.389 175.093 174.700 0.007 0.000 0.977 219 T CA -0.453 61.658 62.100 0.019 0.000 1.126 219 T CB 0.509 69.473 68.868 0.160 0.000 0.916 219 T HN 0.405 nan 8.240 nan 0.000 0.529 220 E N 1.758 121.821 120.200 -0.229 0.000 2.481 220 E HA 0.330 4.591 4.350 -0.149 0.000 0.263 220 E C 0.825 177.339 176.600 -0.143 0.000 0.992 220 E CA 0.839 57.019 56.400 -0.367 0.000 0.938 220 E CB 0.510 29.500 29.700 -1.183 0.000 0.933 220 E HN 0.994 nan 8.360 nan 0.000 0.453 221 G N 2.783 111.543 108.800 -0.067 0.000 2.525 221 G HA2 -0.235 3.635 3.960 -0.149 0.000 0.685 221 G HA3 -0.235 3.635 3.960 -0.149 0.000 0.685 221 G C 0.547 175.459 174.900 0.020 0.000 1.290 221 G CA -0.075 45.031 45.100 0.010 0.000 0.915 221 G HN 0.552 nan 8.290 nan 0.000 0.548 222 N N -1.029 117.677 118.700 0.010 0.000 2.188 222 N HA -0.139 4.512 4.740 -0.149 0.000 0.184 222 N C 1.943 177.454 175.510 0.002 0.000 1.018 222 N CA 2.202 55.238 53.050 -0.024 0.000 0.858 222 N CB -0.156 38.296 38.487 -0.059 0.000 0.989 222 N HN 0.646 nan 8.380 nan 0.000 0.426 223 Y N 1.308 121.580 120.300 -0.047 0.000 2.049 223 Y HA -0.085 4.375 4.550 -0.150 0.000 0.277 223 Y C 2.413 178.306 175.900 -0.012 0.000 1.143 223 Y CA 2.288 60.389 58.100 0.002 0.000 1.115 223 Y CB -1.032 37.487 38.460 0.098 0.000 0.975 223 Y HN -0.010 nan 8.280 nan 0.000 0.487 224 G N -0.689 107.996 108.800 -0.192 0.000 2.433 224 G HA2 -0.299 3.571 3.960 -0.149 0.000 0.216 224 G HA3 -0.299 3.571 3.960 -0.149 0.000 0.216 224 G C 1.592 176.247 174.900 -0.409 0.000 1.186 224 G CA 1.192 46.146 45.100 -0.244 0.000 0.779 224 G HN 0.413 nan 8.290 nan 0.000 0.543 225 E N 0.146 120.164 120.200 -0.302 0.000 2.058 225 E HA -0.177 4.084 4.350 -0.149 0.000 0.194 225 E C 2.959 179.268 176.600 -0.485 0.000 0.997 225 E CA 1.781 57.866 56.400 -0.524 0.000 0.801 225 E CB -0.707 28.877 29.700 -0.193 0.000 0.746 225 E HN 0.491 nan 8.360 nan 0.000 0.450 226 S N -1.111 114.373 115.700 -0.360 0.000 2.371 226 S HA 0.026 4.406 4.470 -0.149 0.000 0.224 226 S C 2.210 176.528 174.600 -0.470 0.000 1.029 226 S CA 1.511 59.518 58.200 -0.321 0.000 0.978 226 S CB -0.681 62.394 63.200 -0.208 0.000 0.833 226 S HN 0.558 nan 8.310 nan 0.000 0.466 227 G N 1.258 109.593 108.800 -0.775 0.000 2.418 227 G HA2 -0.201 3.670 3.960 -0.149 0.000 0.217 227 G HA3 -0.201 3.670 3.960 -0.149 0.000 0.217 227 G C 1.409 175.636 174.900 -1.122 0.000 1.158 227 G CA 1.258 45.478 45.100 -1.466 0.000 0.771 227 G HN 0.529 nan 8.290 nan 0.000 0.545 228 M N 0.939 120.057 119.600 -0.803 0.000 2.229 228 M HA 0.040 4.430 4.480 -0.149 0.000 0.264 228 M C 2.325 178.494 176.300 -0.217 0.000 1.063 228 M CA 1.753 56.837 55.300 -0.361 0.000 1.114 228 M CB -0.577 31.804 32.600 -0.364 0.000 1.387 228 M HN 0.227 nan 8.290 nan 0.000 0.420 229 E N -0.307 119.709 120.200 -0.307 0.000 2.058 229 E HA -0.173 4.088 4.350 -0.149 0.000 0.194 229 E C 2.116 178.631 176.600 -0.142 0.000 0.997 229 E CA 1.512 57.792 56.400 -0.200 0.000 0.801 229 E CB -0.932 28.645 29.700 -0.205 0.000 0.746 229 E HN 0.727 nan 8.360 nan 0.000 0.450 230 A N -0.414 122.303 122.820 -0.172 0.000 1.877 230 A HA -0.072 4.159 4.320 -0.149 0.000 0.216 230 A C 2.123 179.679 177.584 -0.047 0.000 1.186 230 A CA 1.790 53.759 52.037 -0.113 0.000 0.620 230 A CB -0.946 17.972 19.000 -0.136 0.000 0.822 230 A HN 0.608 nan 8.150 nan 0.000 0.443 231 F N 0.551 120.407 119.950 -0.156 0.000 2.171 231 F HA -0.140 4.297 4.527 -0.150 0.000 0.300 231 F C 2.133 177.896 175.800 -0.061 0.000 1.090 231 F CA 2.131 60.091 58.000 -0.065 0.000 1.293 231 F CB -0.097 38.906 39.000 0.006 0.000 1.013 231 F HN 0.118 nan 8.300 nan 0.000 0.486 232 K N -0.223 120.180 120.400 0.004 0.000 2.097 232 K HA -0.200 4.030 4.320 -0.149 0.000 0.205 232 K C 1.778 178.288 176.600 -0.151 0.000 1.050 232 K CA 1.643 57.882 56.287 -0.080 0.000 0.938 232 K CB -0.346 32.135 32.500 -0.031 0.000 0.718 232 K HN 0.331 nan 8.250 nan 0.000 0.442 233 D N 0.482 120.806 120.400 -0.127 0.000 2.091 233 D HA -0.108 4.442 4.640 -0.149 0.000 0.199 233 D C 1.864 178.087 176.300 -0.128 0.000 0.980 233 D CA 1.334 55.268 54.000 -0.110 0.000 0.831 233 D CB 0.144 40.893 40.800 -0.086 0.000 0.987 233 D HN 0.027 nan 8.370 nan 0.000 0.460 234 M N 0.155 119.665 119.600 -0.150 0.000 2.117 234 M HA -0.123 4.267 4.480 -0.149 0.000 0.262 234 M C 2.379 178.560 176.300 -0.199 0.000 1.065 234 M CA 1.681 56.894 55.300 -0.144 0.000 1.114 234 M CB -0.332 32.194 32.600 -0.123 0.000 1.361 234 M HN 0.120 nan 8.290 nan 0.000 0.408 235 S N 0.407 115.897 115.700 -0.350 0.000 2.447 235 S HA -0.013 4.367 4.470 -0.149 0.000 0.233 235 S C 1.982 176.458 174.600 -0.206 0.000 1.006 235 S CA 0.878 58.856 58.200 -0.370 0.000 0.957 235 S CB -0.488 62.289 63.200 -0.704 0.000 0.773 235 S HN 0.434 nan 8.310 nan 0.000 0.507 236 A N 2.268 124.988 122.820 -0.167 0.000 1.930 236 A HA 0.107 4.337 4.320 -0.149 0.000 0.215 236 A C 2.231 179.772 177.584 -0.072 0.000 1.176 236 A CA 0.953 52.929 52.037 -0.102 0.000 0.632 236 A CB -0.373 18.573 19.000 -0.091 0.000 0.819 236 A HN 0.561 nan 8.150 nan 0.000 0.445 237 K N -0.018 120.337 120.400 -0.074 0.000 2.148 237 K HA -0.070 4.161 4.320 -0.149 0.000 0.204 237 K C 0.914 177.489 176.600 -0.041 0.000 1.050 237 K CA 1.106 57.363 56.287 -0.050 0.000 0.942 237 K CB -0.037 32.436 32.500 -0.045 0.000 0.724 237 K HN 0.383 nan 8.250 nan 0.000 0.446 238 E N -0.116 120.052 120.200 -0.054 0.000 2.465 238 E HA 0.032 4.292 4.350 -0.149 0.000 0.191 238 E C 0.733 177.318 176.600 -0.025 0.000 1.053 238 E CA 0.299 56.677 56.400 -0.037 0.000 0.869 238 E CB 0.689 30.364 29.700 -0.043 0.000 0.977 238 E HN 0.508 nan 8.360 nan 0.000 0.483 239 G N 1.855 110.639 108.800 -0.026 0.000 2.136 239 G HA2 -0.285 3.585 3.960 -0.149 0.000 0.242 239 G HA3 -0.285 3.585 3.960 -0.149 0.000 0.242 239 G C 0.247 175.152 174.900 0.009 0.000 0.989 239 G CA 0.012 45.109 45.100 -0.005 0.000 0.682 239 G HN 0.272 nan 8.290 nan 0.000 0.522 240 I N 1.740 122.299 120.570 -0.019 0.000 2.315 240 I HA 0.376 4.457 4.170 -0.149 0.000 0.291 240 I C 0.594 176.698 176.117 -0.021 0.000 1.006 240 I CA -0.348 60.951 61.300 -0.002 0.000 1.265 240 I CB 1.618 39.595 38.000 -0.039 0.000 1.387 240 I HN 0.052 nan 8.210 nan 0.000 0.475 241 S N 6.724 122.437 115.700 0.022 0.000 2.525 241 S HA 0.546 4.926 4.470 -0.149 0.000 0.278 241 S C -0.128 174.384 174.600 -0.147 0.000 1.234 241 S CA -0.444 57.747 58.200 -0.016 0.000 1.058 241 S CB 0.808 64.075 63.200 0.111 0.000 0.983 241 S HN 0.333 nan 8.310 nan 0.000 0.495 242 I N 2.961 123.435 120.570 -0.160 0.000 2.330 242 I HA 0.285 4.365 4.170 -0.149 0.000 0.289 242 I C 1.108 177.041 176.117 -0.308 0.000 1.001 242 I CA -0.495 60.679 61.300 -0.210 0.000 1.193 242 I CB 1.485 39.432 38.000 -0.089 0.000 1.345 242 I HN 0.798 nan 8.210 nan 0.000 0.461 243 A N 5.391 127.917 122.820 -0.489 0.000 1.845 243 A HA -0.119 4.111 4.320 -0.149 0.000 0.215 243 A C 0.731 178.075 177.584 -0.400 0.000 1.195 243 A CA 1.611 53.355 52.037 -0.490 0.000 0.616 243 A CB -0.248 18.379 19.000 -0.621 0.000 0.832 243 A HN 0.785 nan 8.150 nan 0.000 0.443 244 H N -2.519 116.275 119.070 -0.459 0.000 3.046 244 H HA 0.494 4.961 4.556 -0.150 0.000 0.363 244 H C -1.185 173.899 175.328 -0.407 0.000 1.203 244 H CA 0.010 55.788 56.048 -0.451 0.000 1.169 244 H CB 1.615 31.034 29.762 -0.571 0.000 1.851 244 H HN 0.202 nan 8.280 nan 0.000 0.546 245 S N 3.197 118.749 115.700 -0.247 0.000 2.422 245 S HA 0.404 4.784 4.470 -0.149 0.000 0.308 245 S C -1.422 173.070 174.600 -0.180 0.000 1.097 245 S CA -0.409 57.722 58.200 -0.114 0.000 1.099 245 S CB -0.137 63.033 63.200 -0.051 0.000 0.976 245 S HN 0.420 nan 8.310 nan 0.000 0.471 246 Y N 3.178 123.510 120.300 0.054 0.000 2.528 246 Y HA 0.622 5.082 4.550 -0.150 0.000 0.335 246 Y C 0.378 176.125 175.900 -0.256 0.000 1.093 246 Y CA -0.913 57.147 58.100 -0.067 0.000 1.134 246 Y CB 1.599 39.998 38.460 -0.102 0.000 1.253 246 Y HN 0.623 nan 8.280 nan 0.000 0.478 247 K N 1.396 121.699 120.400 -0.163 0.000 2.508 247 K HA 0.873 5.104 4.320 -0.149 0.000 0.260 247 K C -1.976 174.430 176.600 -0.323 0.000 0.949 247 K CA -0.851 55.149 56.287 -0.478 0.000 0.834 247 K CB 3.092 35.187 32.500 -0.675 0.000 1.365 247 K HN 0.750 nan 8.250 nan 0.000 0.437 248 I N 1.260 121.610 120.570 -0.367 0.000 2.842 248 I HA 0.326 4.407 4.170 -0.149 0.000 0.297 248 I C -1.602 174.349 176.117 -0.277 0.000 1.380 248 I CA -0.893 60.206 61.300 -0.335 0.000 1.018 248 I CB 1.871 39.578 38.000 -0.488 0.000 1.311 248 I HN 0.705 nan 8.210 nan 0.000 0.439 249 Y N 4.195 124.400 120.300 -0.158 0.000 2.346 249 Y HA 0.141 4.601 4.550 -0.151 0.000 0.330 249 Y C 1.662 177.569 175.900 0.011 0.000 1.178 249 Y CA 0.371 58.446 58.100 -0.042 0.000 1.331 249 Y CB 1.512 39.959 38.460 -0.021 0.000 1.253 249 Y HN 0.562 nan 8.280 nan 0.000 0.529 250 S N 1.313 117.170 115.700 0.262 0.000 2.419 250 S HA -0.205 4.175 4.470 -0.149 0.000 0.235 250 S C 1.405 176.153 174.600 0.247 0.000 1.019 250 S CA 1.602 59.953 58.200 0.251 0.000 0.982 250 S CB -0.312 63.002 63.200 0.190 0.000 0.789 250 S HN 0.799 nan 8.310 nan 0.000 0.490 251 N N 1.396 120.224 118.700 0.214 0.000 2.268 251 N HA 0.275 4.925 4.740 -0.149 0.000 0.204 251 N C 0.055 175.641 175.510 0.126 0.000 1.124 251 N CA 0.155 53.286 53.050 0.135 0.000 0.838 251 N CB -0.382 38.149 38.487 0.073 0.000 0.994 251 N HN 0.209 nan 8.380 nan 0.000 0.489 252 A N 0.119 123.037 122.820 0.164 0.000 2.507 252 A HA 0.520 4.751 4.320 -0.149 0.000 0.235 252 A C 1.045 178.731 177.584 0.171 0.000 1.070 252 A CA 0.108 52.189 52.037 0.073 0.000 0.768 252 A CB -0.460 18.451 19.000 -0.148 0.000 1.011 252 A HN 0.412 nan 8.150 nan 0.000 0.502 253 G N -0.221 108.628 108.800 0.082 0.000 2.683 253 G HA2 0.318 4.188 3.960 -0.149 0.000 0.260 253 G HA3 0.318 4.188 3.960 -0.149 0.000 0.260 253 G C 0.501 175.500 174.900 0.166 0.000 1.238 253 G CA 0.112 45.264 45.100 0.088 0.000 0.934 253 G HN 0.826 nan 8.290 nan 0.000 0.534 254 E N -0.882 119.374 120.200 0.093 0.000 2.204 254 E HA -0.182 4.078 4.350 -0.149 0.000 0.195 254 E C 2.295 178.944 176.600 0.082 0.000 0.990 254 E CA 1.035 57.486 56.400 0.084 0.000 0.821 254 E CB 0.073 29.777 29.700 0.007 0.000 0.750 254 E HN 0.653 nan 8.360 nan 0.000 0.477 255 Q N 0.379 120.203 119.800 0.041 0.000 2.046 255 Q HA -0.136 4.115 4.340 -0.149 0.000 0.200 255 Q C 2.177 178.167 176.000 -0.018 0.000 0.975 255 Q CA 1.489 57.296 55.803 0.006 0.000 0.836 255 Q CB 0.123 28.856 28.738 -0.008 0.000 0.896 255 Q HN 0.094 nan 8.270 nan 0.000 0.428 256 S N 0.026 115.701 115.700 -0.042 0.000 2.359 256 S HA -0.142 4.238 4.470 -0.149 0.000 0.224 256 S C 1.509 175.982 174.600 -0.211 0.000 1.035 256 S CA 1.292 59.403 58.200 -0.148 0.000 1.018 256 S CB -0.379 62.690 63.200 -0.219 0.000 0.876 256 S HN 0.359 nan 8.310 nan 0.000 0.448 257 F N 1.834 121.721 119.950 -0.105 0.000 2.146 257 F HA -0.105 4.332 4.527 -0.150 0.000 0.298 257 F C 2.355 178.066 175.800 -0.148 0.000 1.096 257 F CA 1.037 58.953 58.000 -0.140 0.000 1.275 257 F CB -0.421 38.490 39.000 -0.148 0.000 1.008 257 F HN 0.093 nan 8.300 nan 0.000 0.480 258 D N 0.363 120.803 120.400 0.066 0.000 2.116 258 D HA -0.184 4.366 4.640 -0.149 0.000 0.193 258 D C 2.112 178.378 176.300 -0.056 0.000 0.998 258 D CA 1.399 55.396 54.000 -0.005 0.000 0.836 258 D CB -0.304 40.492 40.800 -0.006 0.000 0.951 258 D HN 0.177 nan 8.370 nan 0.000 0.449 259 K N -0.267 120.085 120.400 -0.079 0.000 2.057 259 K HA -0.126 4.104 4.320 -0.149 0.000 0.207 259 K C 1.985 178.471 176.600 -0.190 0.000 1.049 259 K CA 0.478 56.696 56.287 -0.114 0.000 0.931 259 K CB -0.209 32.228 32.500 -0.105 0.000 0.714 259 K HN 0.044 nan 8.250 nan 0.000 0.440 260 L N 1.046 122.127 121.223 -0.237 0.000 2.046 260 L HA -0.154 4.096 4.340 -0.149 0.000 0.208 260 L C 1.813 178.461 176.870 -0.371 0.000 1.077 260 L CA 1.594 56.205 54.840 -0.382 0.000 0.747 260 L CB -0.504 41.337 42.059 -0.364 0.000 0.896 260 L HN 0.143 nan 8.230 nan 0.000 0.432 261 L N -0.218 120.871 121.223 -0.224 0.000 2.042 261 L HA -0.232 4.019 4.340 -0.149 0.000 0.210 261 L C 2.578 179.374 176.870 -0.124 0.000 1.076 261 L CA 1.858 56.584 54.840 -0.190 0.000 0.749 261 L CB -1.028 40.971 42.059 -0.100 0.000 0.893 261 L HN 0.424 nan 8.230 nan 0.000 0.432 262 K N -0.318 120.016 120.400 -0.111 0.000 2.057 262 K HA -0.187 4.044 4.320 -0.149 0.000 0.206 262 K C 2.077 178.604 176.600 -0.121 0.000 1.050 262 K CA 1.161 57.402 56.287 -0.077 0.000 0.935 262 K CB -0.043 32.415 32.500 -0.070 0.000 0.715 262 K HN 0.217 nan 8.250 nan 0.000 0.439 263 K N 0.857 121.127 120.400 -0.216 0.000 2.097 263 K HA -0.092 4.139 4.320 -0.149 0.000 0.206 263 K C 2.021 178.470 176.600 -0.251 0.000 1.049 263 K CA 1.049 57.175 56.287 -0.269 0.000 0.933 263 K CB -0.064 32.178 32.500 -0.429 0.000 0.717 263 K HN 0.062 nan 8.250 nan 0.000 0.442 264 L N 0.567 121.653 121.223 -0.229 0.000 2.093 264 L HA -0.177 4.073 4.340 -0.149 0.000 0.208 264 L C 2.633 179.649 176.870 0.243 0.000 1.085 264 L CA 1.577 56.430 54.840 0.023 0.000 0.755 264 L CB -0.915 41.005 42.059 -0.232 0.000 0.904 264 L HN 0.383 nan 8.230 nan 0.000 0.435 265 T N -3.254 111.431 114.554 0.217 0.000 2.803 265 T HA -0.199 4.062 4.350 -0.149 0.000 0.269 265 T C 1.984 176.696 174.700 0.020 0.000 1.052 265 T CA 1.316 63.520 62.100 0.173 0.000 1.136 265 T CB -0.631 68.299 68.868 0.103 0.000 0.864 265 T HN 0.446 nan 8.240 nan 0.000 0.467 266 S N 1.234 116.864 115.700 -0.118 0.000 2.469 266 S HA -0.158 4.223 4.470 -0.149 0.000 0.238 266 S C 1.596 176.082 174.600 -0.191 0.000 0.998 266 S CA 0.626 58.706 58.200 -0.199 0.000 0.957 266 S CB -0.789 62.236 63.200 -0.291 0.000 0.764 266 S HN 0.747 nan 8.310 nan 0.000 0.514 267 H N 0.559 119.731 119.070 0.170 0.000 2.551 267 H HA 0.433 4.899 4.556 -0.149 0.000 0.271 267 H C 0.515 175.955 175.328 0.188 0.000 0.984 267 H CA -0.305 55.871 56.048 0.215 0.000 1.164 267 H CB -0.102 29.820 29.762 0.267 0.000 1.437 267 H HN 0.394 nan 8.280 nan 0.000 0.550 268 L N 2.094 123.423 121.223 0.177 0.000 2.452 268 L HA 0.083 4.333 4.340 -0.149 0.000 0.267 268 L C -0.895 176.005 176.870 0.050 0.000 1.188 268 L CA -1.309 53.571 54.840 0.068 0.000 0.821 268 L CB 0.411 42.438 42.059 -0.052 0.000 1.102 268 L HN -0.001 nan 8.230 nan 0.000 0.470 269 P HA 0.071 nan 4.420 nan 0.000 0.255 269 P C 0.999 178.317 177.300 0.030 0.000 1.248 269 P CA 0.334 63.432 63.100 -0.004 0.000 0.807 269 P CB 0.222 31.909 31.700 -0.021 0.000 1.150 270 K N 0.642 121.084 120.400 0.071 0.000 2.062 270 K HA 0.255 4.486 4.320 -0.149 0.000 0.205 270 K C 1.614 178.405 176.600 0.317 0.000 1.051 270 K CA 1.414 57.751 56.287 0.083 0.000 0.941 270 K CB -1.236 31.159 32.500 -0.174 0.000 0.719 270 K HN 0.259 nan 8.250 nan 0.000 0.440 271 A N 1.882 124.937 122.820 0.392 0.000 3.079 271 A HA 0.426 4.657 4.320 -0.149 0.000 0.315 271 A C 1.174 178.874 177.584 0.192 0.000 1.334 271 A CA -0.139 52.084 52.037 0.311 0.000 1.048 271 A CB -0.281 18.877 19.000 0.264 0.000 1.156 271 A HN 0.565 nan 8.150 nan 0.000 0.523 272 R N 0.075 120.612 120.500 0.062 0.000 2.246 272 R HA 0.166 4.417 4.340 -0.149 0.000 0.199 272 R C -0.366 175.951 176.300 0.028 0.000 0.984 272 R CA 0.334 56.439 56.100 0.007 0.000 1.015 272 R CB -0.145 30.081 30.300 -0.124 0.000 0.930 272 R HN 0.257 nan 8.270 nan 0.000 0.475 273 V N 2.456 122.284 119.914 -0.143 0.000 2.461 273 V HA 0.212 4.242 4.120 -0.149 0.000 0.275 273 V C -0.274 175.786 176.094 -0.057 0.000 1.047 273 V CA -0.572 61.582 62.300 -0.244 0.000 0.955 273 V CB 1.674 33.075 31.823 -0.704 0.000 0.988 273 V HN 0.017 nan 8.190 nan 0.000 0.471 274 V N 4.744 124.650 119.914 -0.013 0.000 2.350 274 V HA 0.578 4.609 4.120 -0.149 0.000 0.285 274 V C 0.494 176.567 176.094 -0.035 0.000 1.014 274 V CA -0.766 61.528 62.300 -0.010 0.000 0.831 274 V CB 1.487 33.280 31.823 -0.051 0.000 1.000 274 V HN 0.947 nan 8.190 nan 0.000 0.433 275 A N 3.846 126.622 122.820 -0.073 0.000 2.396 275 A HA 0.389 4.620 4.320 -0.149 0.000 0.279 275 A C 0.065 177.540 177.584 -0.182 0.000 1.165 275 A CA -0.032 51.872 52.037 -0.223 0.000 0.824 275 A CB -0.012 18.662 19.000 -0.544 0.000 1.100 275 A HN 0.898 nan 8.150 nan 0.000 0.516 276 C N 4.239 123.455 119.300 -0.141 0.000 2.301 276 C HA 0.463 4.833 4.460 -0.149 0.000 0.313 276 C C -0.238 174.694 174.990 -0.098 0.000 1.121 276 C CA -0.641 58.337 59.018 -0.067 0.000 1.507 276 C CB -1.564 26.170 27.740 -0.010 0.000 1.975 276 C HN 0.758 nan 8.230 nan 0.000 0.425 277 F N 4.521 124.364 119.950 -0.177 0.000 2.567 277 F HA 0.378 4.816 4.527 -0.149 0.000 0.352 277 F C 0.584 176.258 175.800 -0.210 0.000 1.229 277 F CA 0.223 58.074 58.000 -0.249 0.000 1.228 277 F CB -0.079 38.713 39.000 -0.347 0.000 1.568 277 F HN 0.543 nan 8.300 nan 0.000 0.634 278 C N 2.434 121.763 119.300 0.049 0.000 2.712 278 C HA 0.326 4.697 4.460 -0.149 0.000 0.308 278 C C 0.052 175.242 174.990 0.334 0.000 1.201 278 C CA -1.272 57.838 59.018 0.154 0.000 1.554 278 C CB 1.691 29.470 27.740 0.064 0.000 2.117 278 C HN 0.591 nan 8.230 nan 0.000 0.480 279 E N 0.705 121.107 120.200 0.338 0.000 2.398 279 E HA 0.242 4.502 4.350 -0.149 0.000 0.263 279 E C 1.199 177.839 176.600 0.067 0.000 1.046 279 E CA 0.443 57.004 56.400 0.268 0.000 0.908 279 E CB 0.849 30.701 29.700 0.253 0.000 0.963 279 E HN 0.901 nan 8.360 nan 0.000 0.431 280 G N 3.202 111.993 108.800 -0.015 0.000 2.556 280 G HA2 -0.294 3.576 3.960 -0.149 0.000 0.220 280 G HA3 -0.294 3.576 3.960 -0.149 0.000 0.220 280 G C 1.183 175.943 174.900 -0.234 0.000 1.156 280 G CA 0.816 45.829 45.100 -0.144 0.000 0.766 280 G HN 0.385 nan 8.290 nan 0.000 0.583 281 M N 0.752 120.229 119.600 -0.204 0.000 2.374 281 M HA 0.022 4.412 4.480 -0.149 0.000 0.264 281 M C 2.564 178.756 176.300 -0.180 0.000 1.067 281 M CA 0.967 56.135 55.300 -0.220 0.000 1.103 281 M CB -1.341 31.141 32.600 -0.197 0.000 1.402 281 M HN 0.156 nan 8.290 nan 0.000 0.444 282 T N 0.526 115.041 114.554 -0.066 0.000 2.770 282 T HA -0.043 4.217 4.350 -0.149 0.000 0.263 282 T C 2.074 176.693 174.700 -0.135 0.000 1.039 282 T CA 1.126 63.250 62.100 0.041 0.000 1.142 282 T CB -0.126 68.805 68.868 0.106 0.000 0.868 282 T HN 0.142 nan 8.240 nan 0.000 0.435 283 V N 1.598 121.351 119.914 -0.268 0.000 2.332 283 V HA -0.193 3.838 4.120 -0.149 0.000 0.248 283 V C 2.578 178.331 176.094 -0.569 0.000 1.055 283 V CA 1.841 63.855 62.300 -0.478 0.000 1.038 283 V CB -0.622 30.720 31.823 -0.803 0.000 0.651 283 V HN 0.355 nan 8.190 nan 0.000 0.450 284 R N 0.319 120.487 120.500 -0.555 0.000 2.091 284 R HA -0.147 4.103 4.340 -0.149 0.000 0.238 284 R C 2.378 178.268 176.300 -0.683 0.000 1.136 284 R CA 1.803 57.559 56.100 -0.574 0.000 0.959 284 R CB -0.809 29.203 30.300 -0.479 0.000 0.856 284 R HN 0.538 nan 8.270 nan 0.000 0.437 285 G N 1.016 109.328 108.800 -0.813 0.000 2.440 285 G HA2 -0.260 3.611 3.960 -0.149 0.000 0.218 285 G HA3 -0.260 3.611 3.960 -0.149 0.000 0.218 285 G C 1.442 175.729 174.900 -1.022 0.000 1.154 285 G CA 0.934 45.163 45.100 -1.451 0.000 0.767 285 G HN 0.261 nan 8.290 nan 0.000 0.552 286 L N -0.094 120.798 121.223 -0.551 0.000 2.046 286 L HA -0.036 4.214 4.340 -0.149 0.000 0.208 286 L C 2.946 179.622 176.870 -0.324 0.000 1.077 286 L CA 0.592 55.259 54.840 -0.289 0.000 0.747 286 L CB -0.457 41.460 42.059 -0.235 0.000 0.896 286 L HN 0.191 nan 8.230 nan 0.000 0.432 287 L N -0.941 120.039 121.223 -0.405 0.000 1.994 287 L HA -0.249 4.001 4.340 -0.149 0.000 0.208 287 L C 2.703 179.366 176.870 -0.345 0.000 1.071 287 L CA 1.503 56.142 54.840 -0.334 0.000 0.745 287 L CB -0.466 41.370 42.059 -0.372 0.000 0.892 287 L HN 0.308 nan 8.230 nan 0.000 0.431 288 M N -0.608 118.622 119.600 -0.616 0.000 2.159 288 M HA -0.161 4.229 4.480 -0.149 0.000 0.263 288 M C 2.514 178.656 176.300 -0.262 0.000 1.063 288 M CA 1.712 56.636 55.300 -0.627 0.000 1.110 288 M CB -0.580 31.536 32.600 -0.807 0.000 1.374 288 M HN 0.317 nan 8.290 nan 0.000 0.411 289 A N 0.413 123.077 122.820 -0.260 0.000 1.933 289 A HA -0.147 4.083 4.320 -0.149 0.000 0.218 289 A C 2.131 179.677 177.584 -0.063 0.000 1.175 289 A CA 1.528 53.490 52.037 -0.124 0.000 0.628 289 A CB -0.608 18.341 19.000 -0.085 0.000 0.814 289 A HN 0.463 nan 8.150 nan 0.000 0.444 290 M N -1.539 118.021 119.600 -0.067 0.000 2.159 290 M HA -0.139 4.251 4.480 -0.149 0.000 0.263 290 M C 2.306 178.626 176.300 0.034 0.000 1.063 290 M CA 1.809 57.114 55.300 0.008 0.000 1.110 290 M CB -0.190 32.423 32.600 0.023 0.000 1.374 290 M HN 0.410 nan 8.290 nan 0.000 0.411 291 R N 0.788 121.318 120.500 0.050 0.000 2.066 291 R HA -0.057 4.193 4.340 -0.149 0.000 0.232 291 R C 1.998 178.328 176.300 0.050 0.000 1.131 291 R CA 1.776 57.930 56.100 0.090 0.000 0.955 291 R CB -0.283 30.156 30.300 0.231 0.000 0.851 291 R HN 0.255 nan 8.270 nan 0.000 0.432 292 R N -0.259 120.259 120.500 0.030 0.000 2.096 292 R HA -0.051 4.200 4.340 -0.149 0.000 0.235 292 R C 1.883 178.190 176.300 0.011 0.000 1.127 292 R CA 1.479 57.588 56.100 0.015 0.000 0.968 292 R CB -0.298 30.001 30.300 -0.003 0.000 0.861 292 R HN 0.257 nan 8.270 nan 0.000 0.440 293 L N -0.177 121.053 121.223 0.013 0.000 2.592 293 L HA 0.221 4.472 4.340 -0.149 0.000 0.227 293 L C 0.722 177.605 176.870 0.023 0.000 1.127 293 L CA 0.003 54.852 54.840 0.016 0.000 0.884 293 L CB 0.366 42.436 42.059 0.019 0.000 1.065 293 L HN 0.337 nan 8.230 nan 0.000 0.457 294 G N 1.168 109.983 108.800 0.025 0.000 2.371 294 G HA2 -0.281 3.589 3.960 -0.149 0.000 0.299 294 G HA3 -0.281 3.589 3.960 -0.149 0.000 0.299 294 G C 0.335 175.253 174.900 0.030 0.000 1.014 294 G CA 0.218 45.333 45.100 0.024 0.000 1.097 294 G HN 0.383 nan 8.290 nan 0.000 0.512 295 L N -0.279 120.975 121.223 0.051 0.000 2.910 295 L HA 0.492 4.742 4.340 -0.149 0.000 0.252 295 L C 1.687 178.606 176.870 0.081 0.000 1.195 295 L CA -0.037 54.847 54.840 0.074 0.000 1.003 295 L CB 0.278 42.430 42.059 0.155 0.000 1.328 295 L HN 0.516 nan 8.230 nan 0.000 0.540 296 A N 0.414 123.268 122.820 0.057 0.000 2.566 296 A HA 0.374 4.604 4.320 -0.149 0.000 0.245 296 A C 1.459 179.065 177.584 0.038 0.000 1.056 296 A CA 0.907 52.975 52.037 0.052 0.000 0.757 296 A CB -0.328 18.692 19.000 0.034 0.000 0.979 296 A HN 0.682 nan 8.150 nan 0.000 0.508 297 G N 1.785 110.614 108.800 0.048 0.000 2.137 297 G HA2 -0.184 3.686 3.960 -0.149 0.000 0.237 297 G HA3 -0.184 3.686 3.960 -0.149 0.000 0.237 297 G C 0.380 175.254 174.900 -0.043 0.000 1.002 297 G CA 0.519 45.632 45.100 0.023 0.000 0.702 297 G HN 0.773 nan 8.290 nan 0.000 0.515 298 E N -1.289 118.854 120.200 -0.095 0.000 2.340 298 E HA 0.274 4.535 4.350 -0.149 0.000 0.198 298 E C 0.343 176.599 176.600 -0.575 0.000 0.961 298 E CA 0.547 56.721 56.400 -0.377 0.000 0.905 298 E CB 0.424 29.788 29.700 -0.562 0.000 0.884 298 E HN 0.516 nan 8.360 nan 0.000 0.491 299 F N 0.167 120.113 119.950 -0.006 0.000 2.577 299 F HA 0.455 4.893 4.527 -0.149 0.000 0.318 299 F C -0.234 175.560 175.800 -0.009 0.000 1.065 299 F CA -1.014 56.974 58.000 -0.020 0.000 0.929 299 F CB 1.745 40.734 39.000 -0.019 0.000 1.237 299 F HN -0.243 nan 8.300 nan 0.000 0.468 300 L N 3.510 124.826 121.223 0.156 0.000 2.305 300 L HA 0.582 4.833 4.340 -0.149 0.000 0.284 300 L C -1.430 175.501 176.870 0.102 0.000 1.013 300 L CA -0.458 54.440 54.840 0.098 0.000 0.819 300 L CB 0.887 42.937 42.059 -0.015 0.000 1.227 300 L HN 0.531 nan 8.230 nan 0.000 0.417 301 L N 5.673 127.002 121.223 0.178 0.000 2.276 301 L HA 0.339 4.590 4.340 -0.149 0.000 0.286 301 L C -0.572 176.420 176.870 0.202 0.000 1.061 301 L CA -0.579 54.381 54.840 0.199 0.000 0.807 301 L CB 1.515 43.757 42.059 0.304 0.000 1.177 301 L HN 0.499 nan 8.230 nan 0.000 0.429 302 L N 3.936 125.230 121.223 0.119 0.000 2.313 302 L HA 0.645 4.895 4.340 -0.149 0.000 0.273 302 L C 0.110 176.992 176.870 0.020 0.000 1.028 302 L CA 0.076 54.963 54.840 0.078 0.000 0.871 302 L CB 0.793 42.911 42.059 0.098 0.000 1.242 302 L HN 0.488 nan 8.230 nan 0.000 0.434 303 G N 2.391 111.223 108.800 0.053 0.000 2.417 303 G HA2 0.584 4.455 3.960 -0.149 0.000 0.334 303 G HA3 0.584 4.455 3.960 -0.149 0.000 0.334 303 G C -0.446 174.384 174.900 -0.117 0.000 1.150 303 G CA -0.048 45.100 45.100 0.080 0.000 0.923 303 G HN 0.747 nan 8.290 nan 0.000 0.485 304 S N -0.281 115.284 115.700 -0.224 0.000 2.646 304 S HA 0.204 4.584 4.470 -0.149 0.000 0.273 304 S C 1.335 175.907 174.600 -0.046 0.000 1.168 304 S CA 0.334 58.315 58.200 -0.365 0.000 1.013 304 S CB 1.095 63.765 63.200 -0.884 0.000 1.098 304 S HN 0.739 nan 8.310 nan 0.000 0.544 305 D N -0.159 120.260 120.400 0.030 0.000 2.309 305 D HA -0.067 4.483 4.640 -0.149 0.000 0.212 305 D C 1.831 178.232 176.300 0.169 0.000 0.968 305 D CA 1.150 55.219 54.000 0.115 0.000 0.882 305 D CB -1.123 39.767 40.800 0.149 0.000 0.918 305 D HN 0.688 nan 8.370 nan 0.000 0.503 306 G N 0.015 108.961 108.800 0.244 0.000 2.475 306 G HA2 -0.297 3.573 3.960 -0.149 0.000 0.220 306 G HA3 -0.297 3.573 3.960 -0.149 0.000 0.220 306 G C 1.209 176.231 174.900 0.204 0.000 1.125 306 G CA 0.808 46.038 45.100 0.218 0.000 0.755 306 G HN 0.362 nan 8.290 nan 0.000 0.565 307 W N 0.685 121.977 121.300 -0.014 0.000 2.726 307 W HA 0.454 5.024 4.660 -0.150 0.000 0.285 307 W C 1.889 178.327 176.519 -0.135 0.000 1.110 307 W CA 1.325 58.623 57.345 -0.079 0.000 1.579 307 W CB -0.629 28.784 29.460 -0.078 0.000 1.118 307 W HN 0.561 nan 8.180 nan 0.000 0.556 308 A N 1.520 124.327 122.820 -0.022 0.000 5.395 308 A HA -0.376 3.854 4.320 -0.149 0.000 0.332 308 A C 0.666 177.901 177.584 -0.582 0.000 1.754 308 A CA 2.578 54.478 52.037 -0.227 0.000 0.716 308 A CB -2.117 16.833 19.000 -0.083 0.000 1.411 308 A HN 0.587 nan 8.150 nan 0.000 0.398 309 D N 0.202 120.224 120.400 -0.630 0.000 2.722 309 D HA 0.290 4.840 4.640 -0.149 0.000 0.239 309 D C 0.240 175.896 176.300 -1.073 0.000 1.249 309 D CA -0.186 53.018 54.000 -1.327 0.000 0.830 309 D CB -0.336 39.980 40.800 -0.806 0.000 1.025 309 D HN 0.517 nan 8.370 nan 0.000 0.486 310 R N 0.739 120.932 120.500 -0.511 0.000 2.242 310 R HA 0.123 4.374 4.340 -0.149 0.000 0.334 310 R C 0.131 176.437 176.300 0.010 0.000 1.071 310 R CA -0.307 55.712 56.100 -0.134 0.000 0.922 310 R CB 0.479 30.806 30.300 0.045 0.000 1.023 310 R HN 0.206 nan 8.270 nan 0.000 0.458 311 Y N 1.456 121.867 120.300 0.186 0.000 2.242 311 Y HA -0.238 4.222 4.550 -0.149 0.000 0.291 311 Y C 2.184 178.166 175.900 0.137 0.000 1.137 311 Y CA 1.563 59.818 58.100 0.258 0.000 1.181 311 Y CB -0.091 38.506 38.460 0.228 0.000 0.989 311 Y HN 0.628 nan 8.280 nan 0.000 0.527 312 D N -0.347 120.183 120.400 0.216 0.000 2.221 312 D HA -0.140 4.410 4.640 -0.149 0.000 0.204 312 D C 1.929 178.229 176.300 -0.001 0.000 0.982 312 D CA 1.154 55.209 54.000 0.092 0.000 0.857 312 D CB -0.876 39.953 40.800 0.047 0.000 0.934 312 D HN 0.250 nan 8.370 nan 0.000 0.475 313 V N 0.911 120.806 119.914 -0.031 0.000 2.307 313 V HA -0.179 3.851 4.120 -0.149 0.000 0.245 313 V C 2.653 178.633 176.094 -0.191 0.000 1.045 313 V CA 2.379 64.564 62.300 -0.191 0.000 1.024 313 V CB -0.698 30.939 31.823 -0.309 0.000 0.651 313 V HN 0.542 nan 8.190 nan 0.000 0.449 314 T N -3.908 110.617 114.554 -0.049 0.000 3.015 314 T HA 0.084 4.344 4.350 -0.149 0.000 0.250 314 T C 0.549 175.292 174.700 0.073 0.000 1.057 314 T CA -0.251 61.800 62.100 -0.081 0.000 1.066 314 T CB -0.164 68.525 68.868 -0.298 0.000 0.959 314 T HN 0.291 nan 8.240 nan 0.000 0.488 315 D N 2.128 122.615 120.400 0.145 0.000 2.531 315 D HA 0.354 4.905 4.640 -0.149 0.000 0.239 315 D C 1.559 177.935 176.300 0.126 0.000 1.144 315 D CA 1.781 55.870 54.000 0.150 0.000 0.869 315 D CB 0.394 41.279 40.800 0.142 0.000 1.160 315 D HN 0.516 nan 8.370 nan 0.000 0.484 316 G N 2.415 111.223 108.800 0.013 0.000 2.225 316 G HA2 -0.328 3.542 3.960 -0.149 0.000 0.254 316 G HA3 -0.328 3.542 3.960 -0.149 0.000 0.254 316 G C 0.372 174.911 174.900 -0.601 0.000 0.988 316 G CA 0.095 45.062 45.100 -0.222 0.000 0.625 316 G HN 0.517 nan 8.290 nan 0.000 0.527 317 Y N 0.090 120.340 120.300 -0.084 0.000 2.658 317 Y HA 0.442 4.903 4.550 -0.149 0.000 0.273 317 Y C 1.726 177.532 175.900 -0.156 0.000 0.992 317 Y CA -0.135 57.889 58.100 -0.126 0.000 1.105 317 Y CB 0.604 38.969 38.460 -0.159 0.000 1.188 317 Y HN 0.195 nan 8.280 nan 0.000 0.616 318 Q N -0.355 119.364 119.800 -0.134 0.000 2.049 318 Q HA -0.121 4.130 4.340 -0.149 0.000 0.198 318 Q C 2.483 178.207 176.000 -0.461 0.000 0.971 318 Q CA 1.363 57.002 55.803 -0.273 0.000 0.833 318 Q CB 0.000 28.377 28.738 -0.602 0.000 0.896 318 Q HN 0.173 nan 8.270 nan 0.000 0.434 319 R N 0.925 121.152 120.500 -0.454 0.000 2.105 319 R HA -0.115 4.136 4.340 -0.149 0.000 0.239 319 R C 1.896 178.151 176.300 -0.075 0.000 1.135 319 R CA 1.611 57.559 56.100 -0.254 0.000 0.967 319 R CB -0.800 29.440 30.300 -0.101 0.000 0.861 319 R HN 0.613 nan 8.270 nan 0.000 0.442 320 E N -0.295 119.884 120.200 -0.035 0.000 2.435 320 E HA 0.096 4.356 4.350 -0.149 0.000 0.195 320 E C 1.611 178.236 176.600 0.041 0.000 1.029 320 E CA 1.029 57.444 56.400 0.025 0.000 0.865 320 E CB -0.122 29.602 29.700 0.040 0.000 0.833 320 E HN 0.486 nan 8.360 nan 0.000 0.510 321 A N 1.433 124.275 122.820 0.037 0.000 2.169 321 A HA 0.160 4.391 4.320 -0.149 0.000 0.210 321 A C 1.246 179.017 177.584 0.312 0.000 1.168 321 A CA -0.182 51.921 52.037 0.110 0.000 0.813 321 A CB 0.141 19.094 19.000 -0.078 0.000 0.861 321 A HN 0.109 nan 8.150 nan 0.000 0.481 322 V N 0.470 120.547 119.914 0.272 0.000 2.694 322 V HA 0.392 4.423 4.120 -0.149 0.000 0.306 322 V C 1.437 177.675 176.094 0.240 0.000 1.054 322 V CA 1.738 64.222 62.300 0.306 0.000 1.161 322 V CB 0.518 32.456 31.823 0.192 0.000 0.916 322 V HN 1.413 nan 8.190 nan 0.000 0.490 323 G N 3.988 112.922 108.800 0.224 0.000 2.234 323 G HA2 -0.158 3.712 3.960 -0.149 0.000 0.235 323 G HA3 -0.158 3.712 3.960 -0.149 0.000 0.235 323 G C 0.692 175.708 174.900 0.194 0.000 0.997 323 G CA 0.135 45.343 45.100 0.180 0.000 0.623 323 G HN 1.763 nan 8.290 nan 0.000 0.514 324 G N 0.198 109.146 108.800 0.247 0.000 2.353 324 G HA2 0.437 4.308 3.960 -0.149 0.000 0.239 324 G HA3 0.437 4.308 3.960 -0.149 0.000 0.239 324 G C 0.021 174.930 174.900 0.014 0.000 1.295 324 G CA 0.220 45.430 45.100 0.185 0.000 0.884 324 G HN 0.757 nan 8.290 nan 0.000 0.537 325 I N 1.762 122.323 120.570 -0.014 0.000 2.378 325 I HA 0.401 4.482 4.170 -0.149 0.000 0.291 325 I C 0.575 176.564 176.117 -0.213 0.000 0.992 325 I CA -0.520 60.746 61.300 -0.058 0.000 1.154 325 I CB 2.182 40.230 38.000 0.079 0.000 1.315 325 I HN 0.629 nan 8.210 nan 0.000 0.448 326 T N 3.887 118.262 114.554 -0.299 0.000 2.916 326 T HA 0.751 5.011 4.350 -0.149 0.000 0.292 326 T C -0.576 174.004 174.700 -0.200 0.000 1.055 326 T CA -0.749 61.133 62.100 -0.364 0.000 1.009 326 T CB 1.842 70.287 68.868 -0.705 0.000 1.118 326 T HN 0.291 nan 8.240 nan 0.000 0.497 327 I N 1.377 121.844 120.570 -0.173 0.000 2.404 327 I HA 0.517 4.598 4.170 -0.149 0.000 0.293 327 I C -0.065 176.041 176.117 -0.019 0.000 0.992 327 I CA -0.784 60.454 61.300 -0.103 0.000 1.149 327 I CB 1.860 39.733 38.000 -0.211 0.000 1.315 327 I HN 0.626 nan 8.210 nan 0.000 0.446 328 K N 6.704 127.148 120.400 0.075 0.000 2.324 328 K HA 0.578 4.808 4.320 -0.149 0.000 0.253 328 K C -1.233 175.523 176.600 0.260 0.000 0.932 328 K CA -0.727 55.629 56.287 0.114 0.000 0.799 328 K CB 1.536 34.050 32.500 0.022 0.000 1.154 328 K HN 0.495 nan 8.250 nan 0.000 0.425 329 L N 3.760 125.153 121.223 0.283 0.000 2.410 329 L HA 0.098 4.349 4.340 -0.149 0.000 0.273 329 L C 0.732 177.737 176.870 0.225 0.000 1.144 329 L CA 0.123 55.110 54.840 0.244 0.000 0.863 329 L CB 0.784 43.000 42.059 0.263 0.000 1.140 329 L HN 0.644 nan 8.230 nan 0.000 0.463 330 Q N 2.867 122.740 119.800 0.122 0.000 2.239 330 Q HA 0.054 4.304 4.340 -0.149 0.000 0.286 330 Q C -0.466 175.528 176.000 -0.010 0.000 1.102 330 Q CA 0.369 56.209 55.803 0.061 0.000 0.936 330 Q CB 0.509 29.266 28.738 0.031 0.000 1.127 330 Q HN 0.584 nan 8.270 nan 0.000 0.380 331 S N 5.662 121.263 115.700 -0.164 0.000 2.614 331 S HA 0.435 4.815 4.470 -0.149 0.000 0.259 331 S C -2.752 171.679 174.600 -0.282 0.000 1.118 331 S CA -1.185 56.753 58.200 -0.437 0.000 1.065 331 S CB 0.986 63.666 63.200 -0.867 0.000 1.121 331 S HN 0.531 nan 8.310 nan 0.000 0.458 332 P HA 0.368 nan 4.420 nan 0.000 0.278 332 P C -0.808 176.377 177.300 -0.192 0.000 1.238 332 P CA -0.358 62.647 63.100 -0.160 0.000 0.794 332 P CB 0.375 32.005 31.700 -0.117 0.000 0.955 333 D N 0.285 120.598 120.400 -0.145 0.000 2.506 333 D HA 0.003 4.553 4.640 -0.149 0.000 0.234 333 D C -0.079 176.114 176.300 -0.179 0.000 1.143 333 D CA 0.158 54.067 54.000 -0.151 0.000 0.871 333 D CB 0.406 41.165 40.800 -0.070 0.000 1.190 333 D HN 0.009 nan 8.370 nan 0.000 0.459 334 V N 2.267 122.021 119.914 -0.267 0.000 2.385 334 V HA 0.320 4.351 4.120 -0.149 0.000 0.269 334 V C 1.370 177.285 176.094 -0.299 0.000 1.043 334 V CA 0.204 62.271 62.300 -0.388 0.000 0.906 334 V CB 0.548 31.948 31.823 -0.705 0.000 0.995 334 V HN 0.695 nan 8.190 nan 0.000 0.467 335 K N 7.535 127.833 120.400 -0.170 0.000 2.009 335 K HA -0.164 4.066 4.320 -0.149 0.000 0.210 335 K C 1.579 178.234 176.600 0.091 0.000 1.049 335 K CA 2.212 58.502 56.287 0.005 0.000 0.929 335 K CB -1.069 31.478 32.500 0.080 0.000 0.714 335 K HN 1.090 nan 8.250 nan 0.000 0.440 336 W N -0.920 120.484 121.300 0.175 0.000 2.721 336 W HA 0.043 4.612 4.660 -0.150 0.000 0.245 336 W C 1.569 178.252 176.519 0.273 0.000 1.276 336 W CA 0.228 57.691 57.345 0.197 0.000 1.342 336 W CB -0.679 28.885 29.460 0.173 0.000 1.135 336 W HN 0.245 nan 8.180 nan 0.000 0.654 337 F N 3.021 122.958 119.950 -0.022 0.000 2.128 337 F HA -0.117 4.320 4.527 -0.149 0.000 0.295 337 F C 1.928 177.876 175.800 0.248 0.000 1.100 337 F CA 2.103 60.163 58.000 0.099 0.000 1.260 337 F CB -0.514 38.346 39.000 -0.232 0.000 1.009 337 F HN -0.321 nan 8.300 nan 0.000 0.476 338 D N 0.636 121.156 120.400 0.200 0.000 2.117 338 D HA -0.179 4.371 4.640 -0.149 0.000 0.197 338 D C 1.866 178.181 176.300 0.024 0.000 0.987 338 D CA 1.595 55.655 54.000 0.100 0.000 0.829 338 D CB -0.568 40.346 40.800 0.190 0.000 0.961 338 D HN 0.314 nan 8.370 nan 0.000 0.460 339 D N -0.406 120.058 120.400 0.106 0.000 2.106 339 D HA -0.212 4.339 4.640 -0.149 0.000 0.191 339 D C 1.967 178.293 176.300 0.043 0.000 0.997 339 D CA 0.908 54.965 54.000 0.094 0.000 0.834 339 D CB -0.652 40.249 40.800 0.169 0.000 0.956 339 D HN 0.345 nan 8.370 nan 0.000 0.448 340 Y N 0.000 120.258 120.300 -0.071 0.000 2.133 340 Y HA -0.289 4.171 4.550 -0.149 0.000 0.287 340 Y C 2.411 178.164 175.900 -0.246 0.000 1.134 340 Y CA 1.446 59.408 58.100 -0.230 0.000 1.133 340 Y CB -0.647 37.547 38.460 -0.444 0.000 0.987 340 Y HN -0.013 nan 8.280 nan 0.000 0.502 341 Y N 0.492 120.478 120.300 -0.523 0.000 2.200 341 Y HA -0.122 4.339 4.550 -0.149 0.000 0.290 341 Y C 1.766 177.471 175.900 -0.324 0.000 1.137 341 Y CA 1.756 59.506 58.100 -0.583 0.000 1.163 341 Y CB -0.353 37.648 38.460 -0.764 0.000 0.988 341 Y HN 0.168 nan 8.280 nan 0.000 0.518 342 L N -0.008 121.083 121.223 -0.220 0.000 2.610 342 L HA -0.033 4.218 4.340 -0.149 0.000 0.232 342 L C 1.672 178.457 176.870 -0.142 0.000 1.149 342 L CA 0.774 55.510 54.840 -0.173 0.000 0.872 342 L CB -0.222 41.765 42.059 -0.120 0.000 0.992 342 L HN 0.073 nan 8.230 nan 0.000 0.447 343 K N -0.214 120.054 120.400 -0.220 0.000 2.361 343 K HA 0.207 4.437 4.320 -0.149 0.000 0.194 343 K C 0.428 176.881 176.600 -0.244 0.000 1.032 343 K CA -0.141 56.030 56.287 -0.193 0.000 1.048 343 K CB 0.408 32.795 32.500 -0.188 0.000 0.842 343 K HN 0.165 nan 8.250 nan 0.000 0.526 344 L N 2.316 123.332 121.223 -0.345 0.000 2.456 344 L HA 0.071 4.321 4.340 -0.149 0.000 0.272 344 L C 0.258 177.001 176.870 -0.212 0.000 1.189 344 L CA 0.208 54.808 54.840 -0.400 0.000 0.846 344 L CB 0.320 42.000 42.059 -0.633 0.000 1.111 344 L HN 0.037 nan 8.230 nan 0.000 0.475 345 R N 3.664 123.988 120.500 -0.295 0.000 2.575 345 R HA 0.278 4.529 4.340 -0.149 0.000 0.293 345 R C -1.940 174.189 176.300 -0.285 0.000 0.983 345 R CA -1.797 54.100 56.100 -0.338 0.000 0.887 345 R CB 1.825 31.963 30.300 -0.269 0.000 1.184 345 R HN 0.306 nan 8.270 nan 0.000 0.445 346 P HA -0.156 nan 4.420 nan 0.000 0.218 346 P C 0.220 177.429 177.300 -0.153 0.000 1.148 346 P CA 1.381 64.340 63.100 -0.236 0.000 0.822 346 P CB 0.487 31.758 31.700 -0.715 0.000 0.784 347 E N -0.256 119.818 120.200 -0.210 0.000 2.268 347 E HA -0.075 4.186 4.350 -0.149 0.000 0.195 347 E C 1.551 178.091 176.600 -0.099 0.000 0.995 347 E CA 1.676 58.000 56.400 -0.127 0.000 0.836 347 E CB -0.971 28.655 29.700 -0.122 0.000 0.763 347 E HN 0.425 nan 8.360 nan 0.000 0.491 348 T N -3.317 111.161 114.554 -0.126 0.000 3.111 348 T HA 0.154 4.414 4.350 -0.149 0.000 0.284 348 T C 0.437 175.056 174.700 -0.136 0.000 0.983 348 T CA -0.548 61.484 62.100 -0.113 0.000 0.900 348 T CB -0.161 68.637 68.868 -0.116 0.000 1.132 348 T HN -0.106 nan 8.240 nan 0.000 0.531 349 N N 1.398 120.000 118.700 -0.165 0.000 3.301 349 N HA 0.277 4.927 4.740 -0.149 0.000 0.289 349 N C 1.120 176.576 175.510 -0.090 0.000 1.343 349 N CA 0.224 53.135 53.050 -0.232 0.000 1.136 349 N CB -0.317 37.803 38.487 -0.611 0.000 1.402 349 N HN 0.678 nan 8.380 nan 0.000 0.516 350 H N 1.110 120.150 119.070 -0.051 0.000 2.403 350 H HA -0.005 4.461 4.556 -0.149 0.000 0.298 350 H C 1.924 177.250 175.328 -0.004 0.000 1.059 350 H CA 1.674 57.716 56.048 -0.010 0.000 1.363 350 H CB -0.218 29.536 29.762 -0.013 0.000 1.410 350 H HN 0.604 nan 8.280 nan 0.000 0.528 351 R N 0.377 120.872 120.500 -0.008 0.000 2.193 351 R HA -0.065 4.186 4.340 -0.149 0.000 0.229 351 R C 0.340 176.657 176.300 0.028 0.000 1.110 351 R CA 1.260 57.369 56.100 0.016 0.000 0.988 351 R CB -0.269 30.053 30.300 0.036 0.000 0.871 351 R HN 0.444 nan 8.270 nan 0.000 0.458 352 N N 1.640 120.365 118.700 0.041 0.000 2.527 352 N HA 0.149 4.800 4.740 -0.149 0.000 0.236 352 N C -2.034 173.539 175.510 0.106 0.000 0.999 352 N CA -2.857 50.266 53.050 0.121 0.000 0.935 352 N CB 1.706 40.313 38.487 0.200 0.000 1.132 352 N HN -0.028 nan 8.380 nan 0.000 0.511 353 P HA 0.067 nan 4.420 nan 0.000 0.241 353 P C 0.522 177.728 177.300 -0.157 0.000 1.191 353 P CA 0.593 63.561 63.100 -0.220 0.000 0.771 353 P CB 0.119 31.532 31.700 -0.477 0.000 0.929 354 W N -2.232 119.206 121.300 0.230 0.000 3.211 354 W HA 0.215 4.784 4.660 -0.151 0.000 0.292 354 W C 1.493 178.204 176.519 0.319 0.000 1.268 354 W CA -0.459 57.032 57.345 0.244 0.000 1.702 354 W CB -0.820 28.754 29.460 0.190 0.000 1.092 354 W HN -0.092 nan 8.180 nan 0.000 0.643 355 F N 2.082 122.261 119.950 0.381 0.000 2.134 355 F HA -0.228 4.209 4.527 -0.150 0.000 0.299 355 F C 2.385 178.434 175.800 0.415 0.000 1.097 355 F CA 2.030 60.279 58.000 0.415 0.000 1.264 355 F CB -0.363 38.802 39.000 0.276 0.000 1.001 355 F HN -0.162 nan 8.300 nan 0.000 0.479 356 Q N -0.218 119.788 119.800 0.343 0.000 2.050 356 Q HA -0.265 3.985 4.340 -0.149 0.000 0.202 356 Q C 2.252 178.383 176.000 0.219 0.000 0.980 356 Q CA 1.862 57.793 55.803 0.214 0.000 0.840 356 Q CB -0.532 28.309 28.738 0.173 0.000 0.898 356 Q HN 0.548 nan 8.270 nan 0.000 0.424 357 E N 0.377 120.737 120.200 0.267 0.000 2.065 357 E HA -0.258 4.003 4.350 -0.149 0.000 0.201 357 E C 1.807 178.564 176.600 0.261 0.000 1.016 357 E CA 1.457 58.028 56.400 0.284 0.000 0.818 357 E CB -0.176 29.734 29.700 0.349 0.000 0.749 357 E HN 0.341 nan 8.360 nan 0.000 0.453 358 F N 0.818 120.838 119.950 0.116 0.000 2.102 358 F HA -0.205 4.232 4.527 -0.149 0.000 0.298 358 F C 2.153 177.927 175.800 -0.042 0.000 1.105 358 F CA 1.804 59.818 58.000 0.024 0.000 1.239 358 F CB -0.779 38.209 39.000 -0.020 0.000 0.991 358 F HN 0.221 nan 8.300 nan 0.000 0.474 359 W N 1.796 122.645 121.300 -0.753 0.000 2.321 359 W HA -0.253 4.317 4.660 -0.150 0.000 0.306 359 W C 2.160 178.429 176.519 -0.417 0.000 1.217 359 W CA 2.376 59.277 57.345 -0.740 0.000 1.257 359 W CB -0.558 28.657 29.460 -0.410 0.000 1.145 359 W HN 0.268 nan 8.180 nan 0.000 0.509 360 Q N -1.761 118.016 119.800 -0.037 0.000 2.119 360 Q HA -0.235 4.015 4.340 -0.149 0.000 0.201 360 Q C 2.321 178.064 176.000 -0.428 0.000 0.972 360 Q CA 1.473 57.168 55.803 -0.179 0.000 0.847 360 Q CB -0.694 28.039 28.738 -0.008 0.000 0.903 360 Q HN 0.435 nan 8.270 nan 0.000 0.433 361 H N 0.948 119.852 119.070 -0.278 0.000 2.276 361 H HA -0.094 4.373 4.556 -0.149 0.000 0.301 361 H C 2.261 177.376 175.328 -0.355 0.000 1.073 361 H CA 1.709 57.659 56.048 -0.163 0.000 1.311 361 H CB 0.303 30.067 29.762 0.004 0.000 1.379 361 H HN 0.004 nan 8.280 nan 0.000 0.494 362 R N 0.224 120.327 120.500 -0.663 0.000 2.119 362 R HA -0.184 4.066 4.340 -0.149 0.000 0.246 362 R C 1.832 177.562 176.300 -0.950 0.000 1.146 362 R CA 2.269 57.786 56.100 -0.971 0.000 0.962 362 R CB -0.749 28.562 30.300 -1.649 0.000 0.863 362 R HN 0.351 nan 8.270 nan 0.000 0.442 363 F N -0.501 119.105 119.950 -0.575 0.000 2.678 363 F HA 0.264 4.702 4.527 -0.149 0.000 0.305 363 F C 0.327 175.892 175.800 -0.392 0.000 1.090 363 F CA -0.554 57.163 58.000 -0.471 0.000 1.272 363 F CB 0.551 39.216 39.000 -0.558 0.000 1.060 363 F HN -0.081 nan 8.300 nan 0.000 0.576 364 Q N 0.500 120.071 119.800 -0.382 0.000 2.468 364 Q HA -0.217 4.033 4.340 -0.149 0.000 0.289 364 Q C -0.433 175.302 176.000 -0.442 0.000 1.299 364 Q CA 0.922 56.478 55.803 -0.411 0.000 0.838 364 Q CB -2.294 26.391 28.738 -0.087 0.000 1.195 364 Q HN 0.594 nan 8.270 nan 0.000 0.456 365 c N -4.597 113.616 118.600 -0.645 0.000 3.080 365 c HA 0.952 5.433 4.570 -0.149 0.000 0.307 365 c C 0.529 174.481 174.090 -0.230 0.000 1.311 365 c CA -0.420 55.746 56.329 -0.272 0.000 1.533 365 c CB 1.615 44.066 42.510 -0.099 0.000 1.970 365 c HN 0.660 nan 8.230 nan 0.000 0.467 366 R N 0.930 121.448 120.500 0.030 0.000 2.312 366 R HA 0.778 5.028 4.340 -0.149 0.000 0.311 366 R C -0.804 175.549 176.300 0.088 0.000 1.004 366 R CA -0.438 55.734 56.100 0.120 0.000 0.902 366 R CB 0.142 30.542 30.300 0.167 0.000 1.073 366 R HN 0.869 nan 8.270 nan 0.000 0.457 367 L N 2.042 123.325 121.223 0.101 0.000 2.331 367 L HA 0.365 4.616 4.340 -0.149 0.000 0.278 367 L C 1.559 178.464 176.870 0.058 0.000 1.106 367 L CA -0.170 54.718 54.840 0.079 0.000 0.824 367 L CB 1.709 43.812 42.059 0.074 0.000 1.142 367 L HN 0.972 nan 8.230 nan 0.000 0.443 368 E N 3.507 123.730 120.200 0.037 0.000 2.975 368 E HA 0.350 4.611 4.350 -0.149 0.000 0.301 368 E C 0.489 177.102 176.600 0.020 0.000 1.554 368 E CA 0.304 56.721 56.400 0.028 0.000 1.716 368 E CB -0.468 29.242 29.700 0.017 0.000 1.365 368 E HN 0.805 nan 8.360 nan 0.000 0.469 377 Y N 0.671 120.994 120.300 0.038 0.000 2.446 377 Y HA 0.417 4.877 4.550 -0.150 0.000 0.338 377 Y C 1.337 177.251 175.900 0.024 0.000 1.055 377 Y CA -0.989 57.128 58.100 0.029 0.000 1.101 377 Y CB 2.461 40.940 38.460 0.032 0.000 1.221 377 Y HN 0.754 nan 8.280 nan 0.000 0.460 378 N N 0.857 119.659 118.700 0.170 0.000 2.515 378 N HA 0.057 4.707 4.740 -0.149 0.000 0.185 378 N C 0.191 175.751 175.510 0.085 0.000 1.109 378 N CA 0.515 53.623 53.050 0.096 0.000 0.903 378 N CB 0.147 38.672 38.487 0.063 0.000 0.969 378 N HN 0.710 nan 8.380 nan 0.000 0.450 379 K N -0.966 119.496 120.400 0.102 0.000 2.346 379 K HA 0.704 4.934 4.320 -0.149 0.000 0.238 379 K C -0.224 176.412 176.600 0.061 0.000 1.039 379 K CA -0.661 55.663 56.287 0.061 0.000 0.861 379 K CB 0.345 32.866 32.500 0.035 0.000 1.278 379 K HN -0.087 nan 8.250 nan 0.000 0.460 380 T N 0.341 114.916 114.554 0.035 0.000 2.925 380 T HA 0.378 4.639 4.350 -0.149 0.000 0.285 380 T C -0.347 174.361 174.700 0.013 0.000 1.021 380 T CA -0.375 61.744 62.100 0.032 0.000 1.042 380 T CB 1.015 69.900 68.868 0.029 0.000 1.037 380 T HN 0.684 nan 8.240 nan 0.000 0.481 381 c N 4.129 122.744 118.600 0.026 0.000 2.619 381 c HA 0.200 4.680 4.570 -0.149 0.000 0.389 381 c C 1.206 175.300 174.090 0.007 0.000 1.314 381 c CA -0.999 55.348 56.329 0.030 0.000 1.678 381 c CB -1.763 40.826 42.510 0.131 0.000 2.398 381 c HN 0.715 nan 8.230 nan 0.000 0.582 382 N N 1.740 120.415 118.700 -0.041 0.000 2.395 382 N HA -0.014 4.637 4.740 -0.149 0.000 0.246 382 N C 1.408 176.893 175.510 -0.041 0.000 1.246 382 N CA 0.250 53.269 53.050 -0.051 0.000 0.879 382 N CB 0.900 39.336 38.487 -0.085 0.000 1.098 382 N HN 0.813 nan 8.380 nan 0.000 0.444 383 S N -0.058 115.622 115.700 -0.034 0.000 2.399 383 S HA -0.154 4.226 4.470 -0.149 0.000 0.231 383 S C 1.493 176.073 174.600 -0.033 0.000 1.022 383 S CA 1.220 59.404 58.200 -0.028 0.000 0.983 383 S CB -0.284 62.899 63.200 -0.029 0.000 0.803 383 S HN 0.587 nan 8.310 nan 0.000 0.480 384 S N 0.796 116.462 115.700 -0.056 0.000 2.634 384 S HA 0.357 4.737 4.470 -0.149 0.000 0.221 384 S C 0.326 174.860 174.600 -0.110 0.000 0.952 384 S CA -0.710 57.452 58.200 -0.064 0.000 0.930 384 S CB -0.793 62.370 63.200 -0.060 0.000 0.780 384 S HN 0.459 nan 8.310 nan 0.000 0.498 385 L N 2.121 123.243 121.223 -0.168 0.000 2.499 385 L HA 0.332 4.583 4.340 -0.149 0.000 0.273 385 L C 0.581 177.341 176.870 -0.183 0.000 1.195 385 L CA 0.256 54.846 54.840 -0.416 0.000 0.882 385 L CB 0.787 42.376 42.059 -0.784 0.000 1.133 385 L HN 0.231 nan 8.230 nan 0.000 0.483 386 T N 2.589 117.009 114.554 -0.223 0.000 2.916 386 T HA 0.413 4.674 4.350 -0.149 0.000 0.305 386 T C 0.724 175.482 174.700 0.097 0.000 1.119 386 T CA -0.653 61.469 62.100 0.036 0.000 1.008 386 T CB 1.208 70.091 68.868 0.026 0.000 1.129 386 T HN 0.459 nan 8.240 nan 0.000 0.480 387 L N 2.801 124.143 121.223 0.200 0.000 2.291 387 L HA 0.132 4.382 4.340 -0.149 0.000 0.214 387 L C 2.552 179.521 176.870 0.166 0.000 1.120 387 L CA 0.767 55.737 54.840 0.216 0.000 0.799 387 L CB -0.169 42.020 42.059 0.216 0.000 0.925 387 L HN 0.639 nan 8.230 nan 0.000 0.446 388 K N -0.285 120.168 120.400 0.087 0.000 2.281 388 K HA -0.066 4.164 4.320 -0.149 0.000 0.203 388 K C 0.452 177.086 176.600 0.056 0.000 1.046 388 K CA 0.724 57.052 56.287 0.068 0.000 0.938 388 K CB -0.531 31.986 32.500 0.027 0.000 0.737 388 K HN 0.310 nan 8.250 nan 0.000 0.458 389 T N 1.847 116.396 114.554 -0.009 0.000 2.834 389 T HA 0.035 4.296 4.350 -0.149 0.000 0.298 389 T C -0.021 174.589 174.700 -0.150 0.000 0.966 389 T CA -0.274 61.698 62.100 -0.213 0.000 1.141 389 T CB 0.326 69.023 68.868 -0.285 0.000 0.905 389 T HN 0.327 nan 8.240 nan 0.000 0.535 390 H N -0.499 118.633 119.070 0.103 0.000 2.776 390 H HA -0.187 4.279 4.556 -0.150 0.000 0.300 390 H C 0.311 175.716 175.328 0.129 0.000 1.161 390 H CA 0.750 56.846 56.048 0.080 0.000 1.147 390 H CB -2.183 27.602 29.762 0.039 0.000 1.366 390 H HN 0.855 nan 8.280 nan 0.000 0.397 391 H N 0.300 119.462 119.070 0.153 0.000 2.803 391 H HA 0.444 4.910 4.556 -0.150 0.000 0.330 391 H C -0.410 175.014 175.328 0.160 0.000 1.057 391 H CA 0.096 56.254 56.048 0.183 0.000 1.458 391 H CB 0.654 30.535 29.762 0.198 0.000 1.470 391 H HN 0.111 nan 8.280 nan 0.000 0.560 392 V N 6.590 126.208 119.914 -0.494 0.000 2.524 392 V HA 0.139 4.169 4.120 -0.149 0.000 0.297 392 V C -0.124 175.672 176.094 -0.497 0.000 1.035 392 V CA -0.943 61.135 62.300 -0.371 0.000 0.867 392 V CB 1.419 33.221 31.823 -0.036 0.000 1.004 392 V HN 0.821 nan 8.190 nan 0.000 0.426 393 Q N 2.412 121.961 119.800 -0.419 0.000 2.352 393 Q HA 0.162 4.413 4.340 -0.149 0.000 0.260 393 Q C -0.047 175.833 176.000 -0.199 0.000 0.976 393 Q CA -0.372 55.293 55.803 -0.231 0.000 0.881 393 Q CB 0.981 29.666 28.738 -0.089 0.000 1.235 393 Q HN 0.864 nan 8.270 nan 0.000 0.419 394 D N 1.477 121.721 120.400 -0.260 0.000 2.493 394 D HA -0.055 4.496 4.640 -0.149 0.000 0.240 394 D C 0.119 176.278 176.300 -0.236 0.000 1.142 394 D CA 0.605 54.458 54.000 -0.246 0.000 0.872 394 D CB 0.902 41.486 40.800 -0.359 0.000 1.173 394 D HN 0.476 nan 8.370 nan 0.000 0.467 395 S N 3.038 118.645 115.700 -0.155 0.000 2.447 395 S HA -0.085 4.295 4.470 -0.149 0.000 0.233 395 S C 1.247 175.761 174.600 -0.144 0.000 1.006 395 S CA 0.692 58.815 58.200 -0.128 0.000 0.957 395 S CB 0.002 63.160 63.200 -0.070 0.000 0.773 395 S HN 0.541 nan 8.310 nan 0.000 0.507 396 K N 0.196 120.511 120.400 -0.142 0.000 2.397 396 K HA 0.264 4.494 4.320 -0.149 0.000 0.202 396 K C 1.296 177.786 176.600 -0.183 0.000 1.022 396 K CA -0.208 56.065 56.287 -0.024 0.000 1.141 396 K CB 0.048 32.629 32.500 0.134 0.000 0.857 396 K HN 0.212 nan 8.250 nan 0.000 0.514 397 M N 1.109 120.504 119.600 -0.342 0.000 2.080 397 M HA -0.091 4.300 4.480 -0.149 0.000 0.260 397 M C 1.866 177.955 176.300 -0.352 0.000 1.068 397 M CA 1.822 56.856 55.300 -0.443 0.000 1.109 397 M CB -0.846 31.395 32.600 -0.598 0.000 1.342 397 M HN 0.200 nan 8.290 nan 0.000 0.405 398 G N -1.097 107.471 108.800 -0.387 0.000 2.450 398 G HA2 -0.214 3.657 3.960 -0.149 0.000 0.220 398 G HA3 -0.214 3.657 3.960 -0.149 0.000 0.220 398 G C 1.200 176.000 174.900 -0.167 0.000 1.130 398 G CA 0.909 45.813 45.100 -0.328 0.000 0.760 398 G HN 0.476 nan 8.290 nan 0.000 0.557 399 F N 0.686 120.628 119.950 -0.015 0.000 2.163 399 F HA 0.005 4.443 4.527 -0.149 0.000 0.297 399 F C 2.832 178.699 175.800 0.111 0.000 1.094 399 F CA 0.221 58.270 58.000 0.082 0.000 1.290 399 F CB -0.966 38.109 39.000 0.124 0.000 1.017 399 F HN -0.027 nan 8.300 nan 0.000 0.483 400 V N 0.654 120.632 119.914 0.106 0.000 2.233 400 V HA -0.320 3.711 4.120 -0.149 0.000 0.247 400 V C 2.424 178.584 176.094 0.109 0.000 1.050 400 V CA 2.002 64.256 62.300 -0.078 0.000 1.010 400 V CB -0.797 30.792 31.823 -0.390 0.000 0.637 400 V HN 0.257 nan 8.190 nan 0.000 0.444 401 I N 0.512 121.137 120.570 0.093 0.000 2.163 401 I HA -0.262 3.818 4.170 -0.149 0.000 0.243 401 I C 2.408 178.782 176.117 0.428 0.000 1.085 401 I CA 1.649 63.102 61.300 0.254 0.000 1.347 401 I CB -0.544 37.596 38.000 0.234 0.000 1.044 401 I HN 0.373 nan 8.210 nan 0.000 0.408 402 N N 0.885 119.813 118.700 0.379 0.000 2.223 402 N HA -0.111 4.539 4.740 -0.149 0.000 0.185 402 N C 1.847 177.659 175.510 0.503 0.000 1.016 402 N CA 1.453 54.799 53.050 0.494 0.000 0.863 402 N CB -0.244 38.480 38.487 0.395 0.000 0.983 402 N HN 0.380 nan 8.380 nan 0.000 0.429 403 A N 1.059 124.119 122.820 0.400 0.000 1.898 403 A HA -0.026 4.205 4.320 -0.149 0.000 0.216 403 A C 2.292 180.038 177.584 0.269 0.000 1.181 403 A CA 0.765 53.014 52.037 0.354 0.000 0.620 403 A CB -0.533 18.687 19.000 0.367 0.000 0.819 403 A HN 0.185 nan 8.150 nan 0.000 0.442 404 I N -2.117 118.584 120.570 0.219 0.000 2.315 404 I HA -0.260 3.821 4.170 -0.149 0.000 0.248 404 I C 2.316 178.413 176.117 -0.033 0.000 1.117 404 I CA 1.299 62.644 61.300 0.073 0.000 1.404 404 I CB -0.347 37.664 38.000 0.019 0.000 1.071 404 I HN 0.395 nan 8.210 nan 0.000 0.419 405 Y N 0.600 120.929 120.300 0.049 0.000 2.242 405 Y HA -0.219 4.241 4.550 -0.149 0.000 0.291 405 Y C 2.887 178.656 175.900 -0.218 0.000 1.137 405 Y CA 1.524 59.552 58.100 -0.121 0.000 1.181 405 Y CB -0.246 38.187 38.460 -0.044 0.000 0.989 405 Y HN 0.075 nan 8.280 nan 0.000 0.527 406 S N -0.042 115.737 115.700 0.132 0.000 2.359 406 S HA -0.302 4.078 4.470 -0.149 0.000 0.224 406 S C 2.005 176.661 174.600 0.093 0.000 1.035 406 S CA 1.797 60.084 58.200 0.145 0.000 1.018 406 S CB -0.481 62.926 63.200 0.344 0.000 0.876 406 S HN 0.410 nan 8.310 nan 0.000 0.448 407 M N 2.120 121.770 119.600 0.083 0.000 2.086 407 M HA -0.013 4.378 4.480 -0.149 0.000 0.261 407 M C 2.053 178.346 176.300 -0.012 0.000 1.067 407 M CA 1.640 56.967 55.300 0.046 0.000 1.116 407 M CB -0.863 31.753 32.600 0.028 0.000 1.348 407 M HN 0.253 nan 8.290 nan 0.000 0.407 408 A N -1.030 121.728 122.820 -0.103 0.000 1.858 408 A HA -0.200 4.030 4.320 -0.149 0.000 0.216 408 A C 2.027 179.525 177.584 -0.143 0.000 1.190 408 A CA 1.882 53.807 52.037 -0.186 0.000 0.617 408 A CB -1.443 17.334 19.000 -0.372 0.000 0.827 408 A HN 0.623 nan 8.150 nan 0.000 0.443 409 Y N 0.281 120.501 120.300 -0.133 0.000 2.274 409 Y HA -0.065 4.395 4.550 -0.150 0.000 0.290 409 Y C 2.757 178.659 175.900 0.004 0.000 1.145 409 Y CA 0.806 58.846 58.100 -0.101 0.000 1.203 409 Y CB -0.914 37.367 38.460 -0.298 0.000 0.984 409 Y HN 0.329 nan 8.280 nan 0.000 0.533 410 G N -0.316 108.567 108.800 0.139 0.000 2.418 410 G HA2 -0.220 3.650 3.960 -0.149 0.000 0.217 410 G HA3 -0.220 3.650 3.960 -0.149 0.000 0.217 410 G C 1.692 176.647 174.900 0.091 0.000 1.158 410 G CA 1.057 46.223 45.100 0.111 0.000 0.771 410 G HN 0.357 nan 8.290 nan 0.000 0.545 411 L N -0.674 120.592 121.223 0.071 0.000 2.044 411 L HA 0.002 4.252 4.340 -0.149 0.000 0.205 411 L C 2.600 179.511 176.870 0.067 0.000 1.075 411 L CA 1.455 56.326 54.840 0.052 0.000 0.747 411 L CB -0.610 41.463 42.059 0.023 0.000 0.903 411 L HN 0.343 nan 8.230 nan 0.000 0.435 412 H N 0.411 119.476 119.070 -0.009 0.000 2.319 412 H HA -0.207 4.259 4.556 -0.150 0.000 0.297 412 H C 2.148 177.499 175.328 0.038 0.000 1.097 412 H CA 2.272 58.323 56.048 0.004 0.000 1.285 412 H CB 0.052 29.805 29.762 -0.015 0.000 1.368 412 H HN 0.226 nan 8.280 nan 0.000 0.495 413 N N 0.153 118.887 118.700 0.056 0.000 2.084 413 N HA -0.181 4.470 4.740 -0.149 0.000 0.190 413 N C 2.175 177.661 175.510 -0.040 0.000 1.030 413 N CA 1.442 54.490 53.050 -0.004 0.000 0.849 413 N CB -0.518 38.023 38.487 0.091 0.000 1.012 413 N HN 0.488 nan 8.380 nan 0.000 0.423 414 M N 0.846 120.443 119.600 -0.004 0.000 2.082 414 M HA -0.237 4.153 4.480 -0.149 0.000 0.258 414 M C 2.147 178.427 176.300 -0.034 0.000 1.069 414 M CA 1.639 56.936 55.300 -0.006 0.000 1.102 414 M CB -0.069 32.540 32.600 0.015 0.000 1.336 414 M HN 0.097 nan 8.290 nan 0.000 0.404 415 Q N 0.087 119.853 119.800 -0.057 0.000 2.096 415 Q HA -0.203 4.047 4.340 -0.149 0.000 0.204 415 Q C 1.884 177.834 176.000 -0.084 0.000 0.982 415 Q CA 1.705 57.470 55.803 -0.063 0.000 0.850 415 Q CB -0.198 28.503 28.738 -0.062 0.000 0.901 415 Q HN 0.577 nan 8.270 nan 0.000 0.422 416 M N 0.111 119.618 119.600 -0.155 0.000 2.175 416 M HA -0.116 4.274 4.480 -0.149 0.000 0.264 416 M C 2.285 178.552 176.300 -0.055 0.000 1.063 416 M CA 1.672 56.896 55.300 -0.127 0.000 1.119 416 M CB -0.781 31.711 32.600 -0.179 0.000 1.377 416 M HN 0.198 nan 8.290 nan 0.000 0.415 417 S N 0.052 115.726 115.700 -0.044 0.000 2.388 417 S HA 0.035 4.415 4.470 -0.149 0.000 0.223 417 S C 1.939 176.529 174.600 -0.017 0.000 1.034 417 S CA 0.596 58.784 58.200 -0.021 0.000 0.963 417 S CB -0.615 62.578 63.200 -0.011 0.000 0.827 417 S HN 0.412 nan 8.310 nan 0.000 0.481 418 L N 0.399 121.609 121.223 -0.022 0.000 2.341 418 L HA 0.213 4.463 4.340 -0.149 0.000 0.214 418 L C 0.218 177.067 176.870 -0.035 0.000 1.115 418 L CA 0.185 55.010 54.840 -0.025 0.000 0.820 418 L CB 0.125 42.169 42.059 -0.025 0.000 0.944 418 L HN 0.390 nan 8.230 nan 0.000 0.452 419 c N 0.376 118.962 118.600 -0.023 0.000 3.273 419 c HA 0.250 4.730 4.570 -0.149 0.000 0.227 419 c C -0.792 173.322 174.090 0.040 0.000 1.409 419 c CA -1.140 55.188 56.329 -0.001 0.000 1.516 419 c CB -0.128 42.393 42.510 0.017 0.000 1.853 419 c HN 0.208 nan 8.230 nan 0.000 0.472 420 P HA -0.082 nan 4.420 nan 0.000 0.216 420 P C 1.156 178.481 177.300 0.041 0.000 1.150 420 P CA 1.950 65.064 63.100 0.023 0.000 0.837 420 P CB 0.312 32.021 31.700 0.015 0.000 0.786 421 G N -3.039 105.805 108.800 0.073 0.000 3.735 421 G HA2 0.135 4.005 3.960 -0.149 0.000 0.283 421 G HA3 0.135 4.005 3.960 -0.149 0.000 0.283 421 G C -0.554 174.409 174.900 0.106 0.000 1.007 421 G CA -0.014 45.129 45.100 0.071 0.000 0.821 421 G HN 0.201 nan 8.290 nan 0.000 0.505 422 Y N 1.220 121.513 120.300 -0.012 0.000 2.457 422 Y HA 0.616 5.077 4.550 -0.148 0.000 0.333 422 Y C -0.148 175.746 175.900 -0.010 0.000 1.119 422 Y CA -1.179 56.915 58.100 -0.010 0.000 1.143 422 Y CB 1.991 40.445 38.460 -0.011 0.000 1.230 422 Y HN 0.066 nan 8.280 nan 0.000 0.469 423 A N 4.009 126.573 122.820 -0.426 0.000 2.412 423 A HA 0.691 4.921 4.320 -0.149 0.000 0.334 423 A C 0.301 177.773 177.584 -0.186 0.000 1.419 423 A CA 0.384 52.278 52.037 -0.238 0.000 0.930 423 A CB -0.724 18.134 19.000 -0.237 0.000 1.149 423 A HN 1.606 nan 8.150 nan 0.000 0.515 424 G N 0.655 109.497 108.800 0.069 0.000 2.384 424 G HA2 -0.033 3.837 3.960 -0.149 0.000 0.204 424 G HA3 -0.033 3.837 3.960 -0.149 0.000 0.204 424 G C -0.658 174.424 174.900 0.304 0.000 1.237 424 G CA -0.663 44.528 45.100 0.151 0.000 1.060 424 G HN 0.954 nan 8.290 nan 0.000 0.514 425 L N 1.537 122.904 121.223 0.241 0.000 2.283 425 L HA 0.423 4.673 4.340 -0.149 0.000 0.287 425 L C 1.604 178.481 176.870 0.011 0.000 1.073 425 L CA -0.580 54.330 54.840 0.118 0.000 0.822 425 L CB 0.080 42.173 42.059 0.057 0.000 1.186 425 L HN 0.932 nan 8.230 nan 0.000 0.436 426 c N 0.090 118.522 118.600 -0.280 0.000 2.403 426 c HA 0.239 4.720 4.570 -0.149 0.000 0.361 426 c C 1.756 175.658 174.090 -0.313 0.000 1.274 426 c CA -0.642 55.263 56.329 -0.706 0.000 2.433 426 c CB 1.175 43.161 42.510 -0.873 0.000 2.323 426 c HN 0.930 nan 8.230 nan 0.000 0.614 427 D N 0.608 120.839 120.400 -0.282 0.000 2.190 427 D HA -0.138 4.413 4.640 -0.149 0.000 0.200 427 D C 2.102 178.341 176.300 -0.102 0.000 0.992 427 D CA 2.131 56.045 54.000 -0.144 0.000 0.854 427 D CB -0.107 40.625 40.800 -0.113 0.000 0.936 427 D HN 0.802 nan 8.370 nan 0.000 0.462 428 A N -0.551 122.200 122.820 -0.114 0.000 2.125 428 A HA -0.030 4.200 4.320 -0.149 0.000 0.219 428 A C 1.903 179.457 177.584 -0.050 0.000 1.156 428 A CA 0.882 52.876 52.037 -0.071 0.000 0.671 428 A CB -0.318 18.639 19.000 -0.071 0.000 0.794 428 A HN 0.353 nan 8.150 nan 0.000 0.459 429 M N -0.740 118.825 119.600 -0.059 0.000 2.484 429 M HA 0.152 4.542 4.480 -0.149 0.000 0.307 429 M C -0.641 175.645 176.300 -0.024 0.000 1.149 429 M CA 0.211 55.492 55.300 -0.031 0.000 0.972 429 M CB 0.573 33.158 32.600 -0.026 0.000 1.400 429 M HN 0.019 nan 8.290 nan 0.000 0.508 430 K N 2.495 122.876 120.400 -0.032 0.000 2.530 430 K HA 0.413 4.644 4.320 -0.149 0.000 0.230 430 K C -2.552 174.040 176.600 -0.013 0.000 1.002 430 K CA -1.141 55.133 56.287 -0.020 0.000 1.014 430 K CB 1.445 33.929 32.500 -0.027 0.000 1.286 430 K HN 0.064 nan 8.250 nan 0.000 0.480 431 P HA 0.388 nan 4.420 nan 0.000 0.284 431 P C -0.079 177.225 177.300 0.006 0.000 1.287 431 P CA -0.756 62.346 63.100 0.003 0.000 0.824 431 P CB 1.040 32.746 31.700 0.011 0.000 1.180 432 I N 1.055 121.632 120.570 0.011 0.000 2.598 432 I HA -0.014 4.067 4.170 -0.149 0.000 0.284 432 I C 1.051 177.186 176.117 0.030 0.000 1.140 432 I CA 0.463 61.774 61.300 0.018 0.000 1.420 432 I CB -0.069 37.943 38.000 0.020 0.000 1.387 432 I HN 0.278 nan 8.210 nan 0.000 0.553 433 D N 6.108 126.530 120.400 0.036 0.000 2.380 433 D HA 0.090 4.641 4.640 -0.149 0.000 0.230 433 D C 1.191 177.540 176.300 0.082 0.000 1.154 433 D CA -0.118 53.913 54.000 0.052 0.000 0.859 433 D CB 1.608 42.434 40.800 0.045 0.000 1.045 433 D HN 0.747 nan 8.370 nan 0.000 0.495 434 G N 4.464 113.322 108.800 0.098 0.000 2.503 434 G HA2 -0.329 3.542 3.960 -0.149 0.000 0.221 434 G HA3 -0.329 3.542 3.960 -0.149 0.000 0.221 434 G C 1.503 176.572 174.900 0.281 0.000 1.131 434 G CA 0.462 45.660 45.100 0.164 0.000 0.756 434 G HN 0.545 nan 8.290 nan 0.000 0.572 435 R N 0.208 120.857 120.500 0.248 0.000 2.092 435 R HA -0.037 4.214 4.340 -0.149 0.000 0.231 435 R C 2.347 178.714 176.300 0.113 0.000 1.119 435 R CA 1.175 57.413 56.100 0.231 0.000 0.970 435 R CB -0.090 30.316 30.300 0.177 0.000 0.864 435 R HN 0.186 nan 8.270 nan 0.000 0.440 436 K N 0.465 120.920 120.400 0.092 0.000 2.167 436 K HA -0.100 4.131 4.320 -0.149 0.000 0.203 436 K C 2.000 178.638 176.600 0.063 0.000 1.052 436 K CA 0.442 56.764 56.287 0.059 0.000 0.956 436 K CB -0.287 32.239 32.500 0.044 0.000 0.735 436 K HN 0.150 nan 8.250 nan 0.000 0.451 437 L N 1.596 122.871 121.223 0.086 0.000 2.017 437 L HA -0.129 4.122 4.340 -0.149 0.000 0.208 437 L C 2.176 179.100 176.870 0.091 0.000 1.073 437 L CA 1.308 56.200 54.840 0.087 0.000 0.745 437 L CB -0.771 41.346 42.059 0.097 0.000 0.894 437 L HN 0.038 nan 8.230 nan 0.000 0.432 438 L N -0.167 121.113 121.223 0.095 0.000 2.042 438 L HA -0.233 4.017 4.340 -0.149 0.000 0.210 438 L C 2.405 179.282 176.870 0.012 0.000 1.076 438 L CA 1.869 56.721 54.840 0.020 0.000 0.749 438 L CB -0.708 41.245 42.059 -0.178 0.000 0.893 438 L HN 0.425 nan 8.230 nan 0.000 0.432 439 E N -1.244 118.964 120.200 0.014 0.000 2.085 439 E HA -0.240 4.020 4.350 -0.149 0.000 0.194 439 E C 2.262 178.890 176.600 0.046 0.000 0.994 439 E CA 1.396 57.809 56.400 0.021 0.000 0.801 439 E CB -0.246 29.466 29.700 0.020 0.000 0.743 439 E HN 0.554 nan 8.360 nan 0.000 0.453 440 S N 0.518 116.251 115.700 0.055 0.000 2.355 440 S HA -0.097 4.284 4.470 -0.149 0.000 0.222 440 S C 2.016 176.667 174.600 0.084 0.000 1.031 440 S CA 0.744 58.981 58.200 0.063 0.000 0.993 440 S CB -0.121 63.115 63.200 0.060 0.000 0.859 440 S HN 0.148 nan 8.310 nan 0.000 0.453 441 L N 0.927 122.216 121.223 0.111 0.000 2.056 441 L HA -0.054 4.197 4.340 -0.149 0.000 0.207 441 L C 2.593 179.615 176.870 0.254 0.000 1.078 441 L CA 0.912 55.857 54.840 0.174 0.000 0.749 441 L CB -0.432 41.754 42.059 0.211 0.000 0.901 441 L HN 0.354 nan 8.230 nan 0.000 0.433 442 M N -0.180 119.542 119.600 0.204 0.000 2.446 442 M HA -0.146 4.244 4.480 -0.149 0.000 0.263 442 M C 0.938 177.344 176.300 0.176 0.000 1.066 442 M CA 1.499 56.934 55.300 0.225 0.000 1.087 442 M CB -0.720 31.942 32.600 0.103 0.000 1.406 442 M HN 0.147 nan 8.290 nan 0.000 0.459 443 K N 0.335 120.797 120.400 0.102 0.000 3.095 443 K HA 0.184 4.414 4.320 -0.149 0.000 0.220 443 K C -0.242 176.360 176.600 0.003 0.000 1.216 443 K CA -0.093 56.225 56.287 0.052 0.000 1.167 443 K CB 0.080 32.605 32.500 0.041 0.000 1.199 443 K HN -0.029 nan 8.250 nan 0.000 0.458 444 T N 1.809 116.315 114.554 -0.079 0.000 2.779 444 T HA 0.110 4.370 4.350 -0.149 0.000 0.296 444 T C -0.375 174.220 174.700 -0.176 0.000 0.938 444 T CA 0.011 61.985 62.100 -0.210 0.000 1.119 444 T CB 0.085 68.492 68.868 -0.767 0.000 0.891 444 T HN 0.186 nan 8.240 nan 0.000 0.526 445 N N 3.763 122.424 118.700 -0.065 0.000 2.594 445 N HA 0.459 5.109 4.740 -0.149 0.000 0.280 445 N C -1.337 174.133 175.510 -0.067 0.000 1.156 445 N CA -0.775 52.214 53.050 -0.100 0.000 0.831 445 N CB 0.579 39.027 38.487 -0.066 0.000 1.379 445 N HN 0.563 nan 8.380 nan 0.000 0.536 446 F N -0.853 118.907 119.950 -0.316 0.000 2.779 446 F HA 0.650 5.087 4.527 -0.150 0.000 0.316 446 F C -0.984 174.647 175.800 -0.281 0.000 1.164 446 F CA -0.898 56.840 58.000 -0.435 0.000 0.924 446 F CB 0.829 39.277 39.000 -0.920 0.000 1.348 446 F HN -0.012 nan 8.300 nan 0.000 0.467 447 T N 1.820 116.301 114.554 -0.120 0.000 2.744 447 T HA 0.571 4.832 4.350 -0.149 0.000 0.291 447 T C 0.582 175.272 174.700 -0.016 0.000 0.957 447 T CA -0.121 61.900 62.100 -0.132 0.000 1.002 447 T CB 0.893 69.732 68.868 -0.049 0.000 0.919 447 T HN 1.034 nan 8.240 nan 0.000 0.468 448 G N 0.979 109.677 108.800 -0.170 0.000 2.712 448 G HA2 0.208 4.078 3.960 -0.149 0.000 0.258 448 G HA3 0.208 4.078 3.960 -0.149 0.000 0.258 448 G C 1.351 176.263 174.900 0.020 0.000 1.241 448 G CA -0.575 44.512 45.100 -0.022 0.000 0.923 448 G HN 0.581 nan 8.290 nan 0.000 0.548 449 V N -0.342 119.595 119.914 0.037 0.000 2.594 449 V HA -0.074 3.956 4.120 -0.149 0.000 0.253 449 V C 2.506 178.624 176.094 0.041 0.000 1.069 449 V CA 2.589 64.925 62.300 0.059 0.000 1.082 449 V CB 0.201 32.115 31.823 0.152 0.000 0.680 449 V HN 0.628 nan 8.190 nan 0.000 0.469 450 S N -1.207 114.486 115.700 -0.012 0.000 2.572 450 S HA 0.336 4.716 4.470 -0.149 0.000 0.228 450 S C 1.306 175.889 174.600 -0.029 0.000 0.963 450 S CA 0.755 58.935 58.200 -0.033 0.000 0.939 450 S CB 0.058 63.212 63.200 -0.077 0.000 0.804 450 S HN 1.156 nan 8.310 nan 0.000 0.480 451 G N 1.280 110.065 108.800 -0.025 0.000 2.176 451 G HA2 -0.188 3.682 3.960 -0.149 0.000 0.253 451 G HA3 -0.188 3.682 3.960 -0.149 0.000 0.253 451 G C -0.359 174.506 174.900 -0.059 0.000 0.979 451 G CA 0.174 45.254 45.100 -0.033 0.000 0.641 451 G HN 0.562 nan 8.290 nan 0.000 0.530 452 D N 1.279 121.633 120.400 -0.076 0.000 2.339 452 D HA 0.470 5.021 4.640 -0.149 0.000 0.245 452 D C 1.113 177.312 176.300 -0.168 0.000 1.115 452 D CA 0.842 54.783 54.000 -0.098 0.000 0.917 452 D CB 1.013 41.765 40.800 -0.080 0.000 1.192 452 D HN 0.427 nan 8.370 nan 0.000 0.428 453 T N -1.234 113.216 114.554 -0.174 0.000 2.832 453 T HA 0.409 4.670 4.350 -0.149 0.000 0.296 453 T C 0.244 174.749 174.700 -0.325 0.000 0.968 453 T CA -0.823 61.121 62.100 -0.260 0.000 1.107 453 T CB 0.423 69.183 68.868 -0.181 0.000 0.916 453 T HN 0.132 nan 8.240 nan 0.000 0.517 454 I N 3.329 123.544 120.570 -0.592 0.000 2.355 454 I HA 0.603 4.683 4.170 -0.149 0.000 0.288 454 I C 0.343 176.169 176.117 -0.485 0.000 0.999 454 I CA -0.783 60.175 61.300 -0.569 0.000 1.163 454 I CB 0.019 37.479 38.000 -0.901 0.000 1.316 454 I HN 0.819 nan 8.210 nan 0.000 0.454 455 L N 6.274 127.356 121.223 -0.236 0.000 2.388 455 L HA 0.759 5.009 4.340 -0.149 0.000 0.264 455 L C -1.138 175.774 176.870 0.071 0.000 0.998 455 L CA -0.855 53.890 54.840 -0.158 0.000 0.817 455 L CB 1.813 43.824 42.059 -0.080 0.000 1.338 455 L HN 0.397 nan 8.230 nan 0.000 0.414 456 F N 1.375 121.326 119.950 0.002 0.000 2.422 456 F HA 0.555 4.992 4.527 -0.149 0.000 0.333 456 F C 0.313 176.119 175.800 0.010 0.000 1.095 456 F CA -1.050 56.956 58.000 0.010 0.000 1.038 456 F CB 2.117 41.130 39.000 0.021 0.000 1.156 456 F HN 0.925 nan 8.300 nan 0.000 0.483 457 D N 0.178 120.701 120.400 0.205 0.000 2.466 457 D HA 0.047 4.598 4.640 -0.149 0.000 0.262 457 D C 0.663 177.016 176.300 0.089 0.000 1.177 457 D CA -0.616 53.452 54.000 0.113 0.000 1.035 457 D CB 0.297 41.143 40.800 0.077 0.000 1.105 457 D HN 0.730 nan 8.370 nan 0.000 0.551 458 E N -0.741 119.496 120.200 0.061 0.000 2.401 458 E HA -0.200 4.061 4.350 -0.149 0.000 0.199 458 E C 0.410 177.029 176.600 0.031 0.000 1.023 458 E CA 0.735 57.161 56.400 0.044 0.000 0.859 458 E CB -0.353 29.367 29.700 0.034 0.000 0.780 458 E HN 0.254 nan 8.360 nan 0.000 0.523 459 N N 0.312 119.029 118.700 0.029 0.000 2.280 459 N HA 0.072 4.722 4.740 -0.149 0.000 0.192 459 N C 0.808 176.315 175.510 -0.005 0.000 1.109 459 N CA 0.836 53.901 53.050 0.025 0.000 0.855 459 N CB 1.162 39.670 38.487 0.036 0.000 0.974 459 N HN 0.416 nan 8.380 nan 0.000 0.482 460 G N 0.974 109.737 108.800 -0.061 0.000 2.147 460 G HA2 -0.214 3.656 3.960 -0.149 0.000 0.244 460 G HA3 -0.214 3.656 3.960 -0.149 0.000 0.244 460 G C -0.468 174.198 174.900 -0.391 0.000 1.005 460 G CA 0.083 45.025 45.100 -0.264 0.000 0.713 460 G HN 0.253 nan 8.290 nan 0.000 0.515 461 D N -0.241 120.062 120.400 -0.161 0.000 2.440 461 D HA 0.763 5.313 4.640 -0.149 0.000 0.258 461 D C 0.084 176.386 176.300 0.003 0.000 1.092 461 D CA -0.105 53.837 54.000 -0.097 0.000 1.016 461 D CB 1.550 42.350 40.800 0.000 0.000 1.141 461 D HN 0.063 nan 8.370 nan 0.000 0.552 462 S N 0.238 115.967 115.700 0.049 0.000 2.541 462 S HA 0.516 4.896 4.470 -0.149 0.000 0.280 462 S C -2.634 172.011 174.600 0.075 0.000 1.112 462 S CA -1.099 57.181 58.200 0.134 0.000 0.925 462 S CB 2.231 65.549 63.200 0.196 0.000 1.067 462 S HN 0.263 nan 8.310 nan 0.000 0.479 463 P HA 0.426 nan 4.420 nan 0.000 0.269 463 P C -0.078 177.239 177.300 0.029 0.000 1.209 463 P CA 0.035 63.165 63.100 0.049 0.000 0.776 463 P CB 0.658 32.379 31.700 0.036 0.000 0.876 464 G N 1.186 109.990 108.800 0.006 0.000 2.619 464 G HA2 0.710 4.581 3.960 -0.149 0.000 0.305 464 G HA3 0.710 4.581 3.960 -0.149 0.000 0.305 464 G C -1.377 173.463 174.900 -0.100 0.000 1.330 464 G CA -0.917 44.157 45.100 -0.043 0.000 0.789 464 G HN 0.734 nan 8.290 nan 0.000 0.487 465 R N -1.719 118.662 120.500 -0.199 0.000 2.766 465 R HA 0.638 4.889 4.340 -0.149 0.000 0.270 465 R C -1.875 174.217 176.300 -0.347 0.000 1.035 465 R CA -1.000 54.989 56.100 -0.185 0.000 0.911 465 R CB 1.215 31.530 30.300 0.025 0.000 1.243 465 R HN 0.526 nan 8.270 nan 0.000 0.460 466 Y N -0.141 120.302 120.300 0.238 0.000 2.462 466 Y HA 0.379 4.839 4.550 -0.150 0.000 0.346 466 Y C -0.345 175.643 175.900 0.146 0.000 0.976 466 Y CA -0.984 57.224 58.100 0.179 0.000 1.044 466 Y CB 2.523 41.081 38.460 0.164 0.000 1.230 466 Y HN 0.440 nan 8.280 nan 0.000 0.455 467 E N 2.703 123.048 120.200 0.241 0.000 2.204 467 E HA 0.510 4.771 4.350 -0.149 0.000 0.276 467 E C -1.313 175.362 176.600 0.125 0.000 0.974 467 E CA -0.811 55.680 56.400 0.151 0.000 0.815 467 E CB 1.996 31.748 29.700 0.087 0.000 1.119 467 E HN 0.396 nan 8.360 nan 0.000 0.393 468 I N 3.303 123.931 120.570 0.096 0.000 2.330 468 I HA 0.166 4.246 4.170 -0.149 0.000 0.289 468 I C -0.279 175.857 176.117 0.030 0.000 1.001 468 I CA -0.202 61.128 61.300 0.052 0.000 1.193 468 I CB 0.729 38.767 38.000 0.063 0.000 1.345 468 I HN 0.313 nan 8.210 nan 0.000 0.461 469 M N 5.312 124.909 119.600 -0.006 0.000 2.363 469 M HA 0.345 4.735 4.480 -0.149 0.000 0.343 469 M C -0.319 175.994 176.300 0.023 0.000 1.165 469 M CA -0.281 55.032 55.300 0.023 0.000 1.046 469 M CB 1.318 33.936 32.600 0.031 0.000 1.648 469 M HN 0.520 nan 8.290 nan 0.000 0.452 470 N N 1.418 120.153 118.700 0.059 0.000 2.400 470 N HA 0.348 4.998 4.740 -0.149 0.000 0.288 470 N C -1.823 173.735 175.510 0.080 0.000 1.024 470 N CA -0.384 52.702 53.050 0.060 0.000 0.894 470 N CB 1.540 40.057 38.487 0.051 0.000 1.173 470 N HN 0.459 nan 8.380 nan 0.000 0.487 471 F N 4.119 124.004 119.950 -0.108 0.000 2.377 471 F HA 0.340 4.778 4.527 -0.149 0.000 0.360 471 F C -0.030 175.731 175.800 -0.065 0.000 1.147 471 F CA -0.369 57.505 58.000 -0.209 0.000 1.170 471 F CB 0.099 38.932 39.000 -0.278 0.000 1.339 471 F HN 0.259 nan 8.300 nan 0.000 0.552 472 K N 3.790 123.962 120.400 -0.381 0.000 2.118 472 K HA 0.201 4.432 4.320 -0.149 0.000 0.254 472 K C -0.492 175.939 176.600 -0.282 0.000 0.961 472 K CA -0.928 55.225 56.287 -0.224 0.000 0.876 472 K CB 1.530 33.943 32.500 -0.146 0.000 1.077 472 K HN 0.565 nan 8.250 nan 0.000 0.440 473 E N 2.794 122.912 120.200 -0.138 0.000 2.217 473 E HA 0.018 4.279 4.350 -0.149 0.000 0.279 473 E C 0.088 176.505 176.600 -0.306 0.000 1.068 473 E CA -0.201 55.986 56.400 -0.356 0.000 0.882 473 E CB 0.518 30.067 29.700 -0.252 0.000 1.039 473 E HN 0.323 nan 8.360 nan 0.000 0.418 474 M N 3.259 122.637 119.600 -0.369 0.000 2.549 474 M HA 0.288 4.678 4.480 -0.149 0.000 0.273 474 M C 0.349 176.643 176.300 -0.010 0.000 1.213 474 M CA 0.088 55.321 55.300 -0.112 0.000 0.976 474 M CB -0.193 32.421 32.600 0.023 0.000 1.457 474 M HN 0.619 nan 8.290 nan 0.000 0.485 475 G N -0.077 108.644 108.800 -0.132 0.000 2.340 475 G HA2 0.202 4.072 3.960 -0.149 0.000 0.527 475 G HA3 0.202 4.072 3.960 -0.149 0.000 0.527 475 G C -0.575 174.233 174.900 -0.154 0.000 1.381 475 G CA -0.698 44.348 45.100 -0.089 0.000 1.001 475 G HN 0.372 nan 8.290 nan 0.000 0.626 476 K N 0.597 120.938 120.400 -0.098 0.000 2.441 476 K HA 0.385 4.615 4.320 -0.149 0.000 0.273 476 K C 1.055 177.604 176.600 -0.085 0.000 1.090 476 K CA 1.412 57.648 56.287 -0.085 0.000 1.158 476 K CB -0.536 31.941 32.500 -0.038 0.000 0.847 476 K HN 1.689 nan 8.250 nan 0.000 0.483 477 D N -1.390 118.942 120.400 -0.113 0.000 3.012 477 D HA -0.190 4.361 4.640 -0.149 0.000 0.222 477 D C -0.449 175.855 176.300 0.007 0.000 1.167 477 D CA 1.977 55.985 54.000 0.013 0.000 0.854 477 D CB -1.733 39.115 40.800 0.079 0.000 1.107 477 D HN 0.871 nan 8.370 nan 0.000 0.421 478 Y N 0.048 120.061 120.300 -0.478 0.000 2.354 478 Y HA 0.522 4.982 4.550 -0.149 0.000 0.330 478 Y C -1.482 174.035 175.900 -0.637 0.000 1.011 478 Y CA -1.073 56.823 58.100 -0.341 0.000 1.099 478 Y CB 0.851 39.202 38.460 -0.182 0.000 1.179 478 Y HN -0.177 nan 8.280 nan 0.000 0.442 479 F N 4.152 123.657 119.950 -0.741 0.000 2.561 479 F HA 0.626 5.063 4.527 -0.149 0.000 0.321 479 F C -0.384 174.833 175.800 -0.972 0.000 1.065 479 F CA -0.737 56.752 58.000 -0.852 0.000 0.934 479 F CB 2.032 40.616 39.000 -0.693 0.000 1.215 479 F HN 0.418 nan 8.300 nan 0.000 0.471 480 D N -0.215 119.700 120.400 -0.808 0.000 2.653 480 D HA 0.251 4.802 4.640 -0.149 0.000 0.258 480 D C -1.674 174.387 176.300 -0.398 0.000 1.252 480 D CA -0.700 53.051 54.000 -0.415 0.000 0.777 480 D CB 1.503 42.192 40.800 -0.186 0.000 1.339 480 D HN 0.286 nan 8.370 nan 0.000 0.422 481 Y N 0.835 121.180 120.300 0.075 0.000 2.335 481 Y HA 0.394 4.854 4.550 -0.149 0.000 0.331 481 Y C 0.372 176.284 175.900 0.019 0.000 1.094 481 Y CA -0.154 57.987 58.100 0.068 0.000 1.253 481 Y CB 0.701 39.161 38.460 -0.000 0.000 1.203 481 Y HN 0.117 nan 8.280 nan 0.000 0.508 482 I N 3.291 123.939 120.570 0.130 0.000 2.447 482 I HA 0.118 4.199 4.170 -0.149 0.000 0.287 482 I C -0.351 175.810 176.117 0.075 0.000 1.023 482 I CA -1.140 60.207 61.300 0.077 0.000 1.083 482 I CB 1.517 39.532 38.000 0.025 0.000 1.245 482 I HN 0.635 nan 8.210 nan 0.000 0.434 483 N N 4.561 123.301 118.700 0.068 0.000 2.468 483 N HA 0.176 4.826 4.740 -0.149 0.000 0.265 483 N C 0.353 175.891 175.510 0.048 0.000 1.199 483 N CA 0.204 53.287 53.050 0.056 0.000 0.928 483 N CB 1.063 39.581 38.487 0.051 0.000 1.059 483 N HN 0.388 nan 8.380 nan 0.000 0.467 484 V N 1.698 121.640 119.914 0.047 0.000 3.548 484 V HA 0.492 4.522 4.120 -0.149 0.000 0.279 484 V C 0.836 176.957 176.094 0.044 0.000 1.446 484 V CA 0.531 62.856 62.300 0.042 0.000 1.023 484 V CB 0.021 31.867 31.823 0.040 0.000 0.820 484 V HN 0.868 nan 8.190 nan 0.000 0.438 485 G N -0.099 108.734 108.800 0.056 0.000 2.489 485 G HA2 0.580 4.451 3.960 -0.149 0.000 0.305 485 G HA3 0.580 4.451 3.960 -0.149 0.000 0.305 485 G C -1.157 173.800 174.900 0.096 0.000 1.311 485 G CA 0.356 45.497 45.100 0.068 0.000 0.813 485 G HN 0.444 nan 8.290 nan 0.000 0.480 486 S N -1.944 113.830 115.700 0.124 0.000 2.625 486 S HA 0.777 5.158 4.470 -0.149 0.000 0.271 486 S C -2.196 172.567 174.600 0.272 0.000 1.161 486 S CA -0.677 57.630 58.200 0.178 0.000 0.820 486 S CB 2.204 65.475 63.200 0.119 0.000 1.137 486 S HN 1.511 nan 8.310 nan 0.000 0.470 487 W N 1.196 122.576 121.300 0.133 0.000 3.042 487 W HA 0.624 5.194 4.660 -0.150 0.000 0.337 487 W C -2.114 174.515 176.519 0.183 0.000 1.086 487 W CA -0.058 57.380 57.345 0.154 0.000 1.236 487 W CB 1.789 31.354 29.460 0.173 0.000 1.381 487 W HN 0.951 nan 8.180 nan 0.000 0.472 488 D N 4.223 124.463 120.400 -0.266 0.000 2.891 488 D HA 0.146 4.696 4.640 -0.149 0.000 0.224 488 D C -0.227 175.769 176.300 -0.506 0.000 1.321 488 D CA -0.240 53.643 54.000 -0.195 0.000 0.929 488 D CB 0.977 41.733 40.800 -0.073 0.000 1.551 488 D HN 0.415 nan 8.370 nan 0.000 0.574 489 N N 3.225 121.711 118.700 -0.357 0.000 2.707 489 N HA -0.226 4.425 4.740 -0.149 0.000 0.253 489 N C 0.960 176.200 175.510 -0.451 0.000 0.998 489 N CA 2.334 55.226 53.050 -0.263 0.000 0.751 489 N CB -1.006 37.409 38.487 -0.119 0.000 0.920 489 N HN 1.037 nan 8.380 nan 0.000 0.539 490 G N -3.111 105.076 108.800 -1.021 0.000 2.234 490 G HA2 -0.168 3.703 3.960 -0.149 0.000 0.235 490 G HA3 -0.168 3.703 3.960 -0.149 0.000 0.235 490 G C 0.008 174.506 174.900 -0.669 0.000 0.997 490 G CA 0.988 45.706 45.100 -0.636 0.000 0.623 490 G HN 1.136 nan 8.290 nan 0.000 0.514 491 E N 0.313 120.050 120.200 -0.772 0.000 2.115 491 E HA 0.750 5.010 4.350 -0.149 0.000 0.282 491 E C -0.197 176.090 176.600 -0.522 0.000 0.987 491 E CA -0.328 55.790 56.400 -0.470 0.000 0.797 491 E CB 1.480 31.010 29.700 -0.283 0.000 1.086 491 E HN 1.201 nan 8.360 nan 0.000 0.397 492 L N 2.435 123.514 121.223 -0.239 0.000 2.305 492 L HA 0.484 4.734 4.340 -0.149 0.000 0.281 492 L C -0.254 176.619 176.870 0.006 0.000 1.085 492 L CA -0.169 54.681 54.840 0.017 0.000 0.813 492 L CB 1.031 43.225 42.059 0.226 0.000 1.157 492 L HN 0.528 nan 8.230 nan 0.000 0.436 493 K N 6.775 127.196 120.400 0.035 0.000 2.507 493 K HA 0.531 4.761 4.320 -0.149 0.000 0.252 493 K C -1.306 175.319 176.600 0.041 0.000 0.943 493 K CA -0.774 55.526 56.287 0.021 0.000 0.808 493 K CB 2.032 34.534 32.500 0.003 0.000 1.142 493 K HN 0.465 nan 8.250 nan 0.000 0.426 494 M N 1.501 121.118 119.600 0.028 0.000 2.664 494 M HA 0.360 4.751 4.480 -0.149 0.000 0.314 494 M C -0.286 176.025 176.300 0.019 0.000 1.200 494 M CA -0.723 54.594 55.300 0.028 0.000 0.916 494 M CB 1.501 34.111 32.600 0.017 0.000 1.717 494 M HN 0.516 nan 8.290 nan 0.000 0.470 495 D N 0.000 120.413 120.400 0.021 0.000 6.856 495 D HA 0.000 4.550 4.640 -0.149 0.000 0.175 495 D CA 0.000 54.010 54.000 0.017 0.000 0.868 495 D CB 0.000 40.813 40.800 0.021 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683