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 1c8q_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALECERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLCT RSGNEDEFRN MVTRCNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTCGSYFNP GSRDFPAVPY SGWDFNDGKC KTGSGDIENY DATA SEQUENCE NDATQVRDCR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTCGND WVCEHRWRQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ TGLPAGTYCD DATA SEQUENCE VISGDKINGN CTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.958 175.900 0.097 0.000 1.272 2 Y CA 0.000 58.207 58.100 0.178 0.000 1.940 2 Y CB 0.000 38.503 38.460 0.071 0.000 1.050 3 S N 1.437 117.213 115.700 0.127 0.000 2.489 3 S HA 0.301 4.772 4.470 0.003 0.000 0.277 3 S C 1.394 175.753 174.600 -0.401 0.000 1.230 3 S CA 0.366 58.512 58.200 -0.090 0.000 1.053 3 S CB 0.911 64.105 63.200 -0.010 0.000 0.955 3 S HN 0.400 nan 8.310 nan 0.000 0.488 4 S N 4.413 119.606 115.700 -0.846 0.000 2.399 4 S HA -0.116 4.356 4.470 0.003 0.000 0.231 4 S C 0.822 175.214 174.600 -0.346 0.000 1.022 4 S CA 1.157 58.569 58.200 -1.313 0.000 0.983 4 S CB -0.588 61.925 63.200 -1.145 0.000 0.803 4 S HN 0.923 nan 8.310 nan 0.000 0.480 5 N N 1.374 119.996 118.700 -0.129 0.000 2.850 5 N HA -0.130 4.612 4.740 0.003 0.000 0.249 5 N C 0.039 175.664 175.510 0.191 0.000 1.060 5 N CA 1.335 54.433 53.050 0.080 0.000 0.825 5 N CB -2.422 36.081 38.487 0.027 0.000 1.132 5 N HN 0.908 nan 8.380 nan 0.000 0.564 6 T N -2.240 112.381 114.554 0.113 0.000 2.882 6 T HA 0.247 4.599 4.350 0.003 0.000 0.287 6 T C 0.527 175.280 174.700 0.088 0.000 1.014 6 T CA -0.459 61.724 62.100 0.138 0.000 1.049 6 T CB 2.129 71.085 68.868 0.148 0.000 1.001 6 T HN 0.201 nan 8.240 nan 0.000 0.525 7 Q N 0.565 120.399 119.800 0.056 0.000 2.428 7 Q HA -0.005 4.336 4.340 0.003 0.000 0.276 7 Q C 0.125 176.138 176.000 0.022 0.000 1.059 7 Q CA -0.284 55.532 55.803 0.022 0.000 0.923 7 Q CB 0.350 29.087 28.738 -0.002 0.000 1.283 7 Q HN 0.741 nan 8.270 nan 0.000 0.447 8 Q N 1.251 121.059 119.800 0.013 0.000 2.362 8 Q HA 0.067 4.409 4.340 0.003 0.000 0.305 8 Q C 0.374 176.372 176.000 -0.004 0.000 1.120 8 Q CA 1.688 57.495 55.803 0.007 0.000 1.011 8 Q CB -0.482 28.257 28.738 0.002 0.000 1.048 8 Q HN 0.847 nan 8.270 nan 0.000 0.386 9 G N 3.774 112.569 108.800 -0.007 0.000 2.144 9 G HA2 -0.250 3.711 3.960 0.003 0.000 0.218 9 G HA3 -0.250 3.711 3.960 0.003 0.000 0.218 9 G C -0.320 174.559 174.900 -0.035 0.000 0.988 9 G CA -0.092 44.992 45.100 -0.026 0.000 0.659 9 G HN 0.565 nan 8.290 nan 0.000 0.522 10 R N 0.137 120.629 120.500 -0.014 0.000 2.437 10 R HA 0.590 4.932 4.340 0.003 0.000 0.310 10 R C 1.122 177.413 176.300 -0.016 0.000 0.955 10 R CA 0.074 56.162 56.100 -0.021 0.000 0.851 10 R CB 1.217 31.530 30.300 0.021 0.000 1.161 10 R HN 0.279 nan 8.270 nan 0.000 0.446 11 T N -2.668 111.821 114.554 -0.108 0.000 3.044 11 T HA 0.227 4.579 4.350 0.003 0.000 0.260 11 T C 0.415 174.805 174.700 -0.517 0.000 1.019 11 T CA -0.189 61.768 62.100 -0.239 0.000 0.921 11 T CB 0.430 69.145 68.868 -0.254 0.000 1.053 11 T HN 0.270 nan 8.240 nan 0.000 0.533 12 S N 1.457 116.985 115.700 -0.286 0.000 2.570 12 S HA 0.792 5.263 4.470 0.003 0.000 0.286 12 S C -0.707 173.919 174.600 0.043 0.000 1.099 12 S CA -1.064 56.973 58.200 -0.272 0.000 0.913 12 S CB 1.746 64.788 63.200 -0.262 0.000 1.085 12 S HN 0.583 nan 8.310 nan 0.000 0.480 13 I N -0.783 119.858 120.570 0.118 0.000 2.569 13 I HA 0.877 5.049 4.170 0.003 0.000 0.296 13 I C -0.886 175.347 176.117 0.193 0.000 1.028 13 I CA -1.051 60.379 61.300 0.216 0.000 1.082 13 I CB 1.710 39.808 38.000 0.163 0.000 1.264 13 I HN 0.425 nan 8.210 nan 0.000 0.429 14 V N 5.106 125.143 119.914 0.203 0.000 2.581 14 V HA 0.375 4.496 4.120 0.003 0.000 0.303 14 V C -0.755 175.380 176.094 0.068 0.000 1.041 14 V CA -0.367 62.000 62.300 0.111 0.000 0.907 14 V CB 1.703 33.510 31.823 -0.027 0.000 0.994 14 V HN 0.918 nan 8.190 nan 0.000 0.442 15 H N 6.834 125.872 119.070 -0.053 0.000 2.741 15 H HA 0.374 4.932 4.556 0.003 0.000 0.282 15 H C -0.508 174.740 175.328 -0.133 0.000 1.122 15 H CA -0.765 55.270 56.048 -0.023 0.000 1.293 15 H CB 0.807 30.593 29.762 0.040 0.000 1.415 15 H HN 0.594 nan 8.280 nan 0.000 0.472 16 L N 7.323 128.398 121.223 -0.247 0.000 2.399 16 L HA 0.051 4.392 4.340 0.003 0.000 0.257 16 L C 0.001 176.723 176.870 -0.246 0.000 1.236 16 L CA -0.522 53.879 54.840 -0.732 0.000 1.144 16 L CB -0.670 40.669 42.059 -1.200 0.000 1.379 16 L HN 0.546 nan 8.230 nan 0.000 0.414 17 F N 4.295 123.977 119.950 -0.446 0.000 2.569 17 F HA -0.065 4.464 4.527 0.003 0.000 0.395 17 F C 1.421 177.425 175.800 0.341 0.000 1.028 17 F CA 0.393 58.233 58.000 -0.267 0.000 1.158 17 F CB -0.064 38.701 39.000 -0.392 0.000 1.023 17 F HN 0.520 nan 8.300 nan 0.000 0.547 18 E N 2.289 122.432 120.200 -0.094 0.000 3.680 18 E HA -0.315 4.037 4.350 0.003 0.000 0.309 18 E C -0.289 176.390 176.600 0.132 0.000 0.793 18 E CA 1.081 57.438 56.400 -0.072 0.000 1.083 18 E CB -1.647 27.929 29.700 -0.207 0.000 1.548 18 E HN 0.656 nan 8.360 nan 0.000 0.456 19 W N 1.758 122.971 121.300 -0.146 0.000 2.148 19 W HA 0.107 4.769 4.660 0.003 0.000 0.347 19 W C 1.570 177.893 176.519 -0.326 0.000 1.288 19 W CA 0.302 57.446 57.345 -0.335 0.000 1.252 19 W CB 0.276 29.548 29.460 -0.314 0.000 1.156 19 W HN -0.095 nan 8.180 nan 0.000 0.580 20 R N 2.047 122.442 120.500 -0.176 0.000 2.459 20 R HA 0.114 4.455 4.340 0.003 0.000 0.281 20 R C 1.027 177.327 176.300 -0.001 0.000 1.050 20 R CA -0.554 55.371 56.100 -0.292 0.000 1.055 20 R CB 0.588 30.744 30.300 -0.241 0.000 1.045 20 R HN 0.707 nan 8.270 nan 0.000 0.495 21 W N 0.626 121.965 121.300 0.065 0.000 2.318 21 W HA -0.252 4.410 4.660 0.003 0.000 0.313 21 W C 1.985 178.511 176.519 0.011 0.000 1.221 21 W CA 0.190 57.562 57.345 0.045 0.000 1.266 21 W CB -0.348 29.154 29.460 0.070 0.000 1.150 21 W HN 0.424 nan 8.180 nan 0.000 0.496 22 V N 1.082 121.128 119.914 0.221 0.000 2.407 22 V HA -0.259 3.863 4.120 0.003 0.000 0.248 22 V C 1.748 177.889 176.094 0.078 0.000 1.055 22 V CA 2.333 64.703 62.300 0.117 0.000 1.049 22 V CB -0.533 31.329 31.823 0.065 0.000 0.662 22 V HN 0.075 nan 8.190 nan 0.000 0.455 23 D N -0.105 120.326 120.400 0.053 0.000 2.123 23 D HA -0.081 4.561 4.640 0.003 0.000 0.200 23 D C 2.095 178.519 176.300 0.207 0.000 0.976 23 D CA 1.678 55.696 54.000 0.030 0.000 0.831 23 D CB -0.102 40.578 40.800 -0.200 0.000 0.974 23 D HN 0.481 nan 8.370 nan 0.000 0.469 24 I N 1.448 122.186 120.570 0.280 0.000 2.179 24 I HA -0.258 3.913 4.170 0.003 0.000 0.242 24 I C 2.581 178.752 176.117 0.091 0.000 1.088 24 I CA 0.928 62.354 61.300 0.210 0.000 1.357 24 I CB -0.304 37.813 38.000 0.195 0.000 1.051 24 I HN -0.090 nan 8.210 nan 0.000 0.409 25 A N 1.202 124.069 122.820 0.078 0.000 1.892 25 A HA -0.211 4.111 4.320 0.003 0.000 0.218 25 A C 2.315 179.916 177.584 0.029 0.000 1.188 25 A CA 1.679 53.728 52.037 0.019 0.000 0.631 25 A CB -0.944 18.070 19.000 0.023 0.000 0.822 25 A HN 0.397 nan 8.150 nan 0.000 0.447 26 L N -1.303 119.953 121.223 0.055 0.000 2.056 26 L HA -0.170 4.172 4.340 0.003 0.000 0.207 26 L C 2.656 179.572 176.870 0.078 0.000 1.078 26 L CA 1.651 56.524 54.840 0.055 0.000 0.749 26 L CB -0.464 41.623 42.059 0.047 0.000 0.901 26 L HN 0.458 nan 8.230 nan 0.000 0.433 27 E N -0.277 119.992 120.200 0.115 0.000 2.160 27 E HA -0.217 4.134 4.350 0.003 0.000 0.195 27 E C 2.221 178.875 176.600 0.089 0.000 0.991 27 E CA 1.462 57.946 56.400 0.140 0.000 0.810 27 E CB -0.228 29.578 29.700 0.176 0.000 0.742 27 E HN 0.432 nan 8.360 nan 0.000 0.466 28 C N 0.435 119.754 119.300 0.030 0.000 2.446 28 C HA -0.060 4.401 4.460 0.003 0.000 0.277 28 C C 2.289 177.289 174.990 0.016 0.000 1.275 28 C CA 1.087 60.103 59.018 -0.002 0.000 1.727 28 C CB -0.820 26.892 27.740 -0.048 0.000 2.010 28 C HN 0.535 nan 8.230 nan 0.000 0.486 29 E N 0.637 120.851 120.200 0.024 0.000 2.112 29 E HA -0.143 4.209 4.350 0.003 0.000 0.190 29 E C 2.336 178.966 176.600 0.050 0.000 0.979 29 E CA 0.804 57.219 56.400 0.026 0.000 0.814 29 E CB -0.237 29.475 29.700 0.021 0.000 0.762 29 E HN 0.698 nan 8.360 nan 0.000 0.460 30 R N -0.688 119.860 120.500 0.081 0.000 2.210 30 R HA -0.012 4.330 4.340 0.003 0.000 0.203 30 R C 1.256 177.666 176.300 0.183 0.000 1.010 30 R CA 0.995 57.161 56.100 0.111 0.000 1.008 30 R CB 0.023 30.387 30.300 0.108 0.000 0.923 30 R HN 0.237 nan 8.270 nan 0.000 0.469 31 Y N 0.261 120.576 120.300 0.026 0.000 3.087 31 Y HA 0.266 4.818 4.550 0.003 0.000 0.227 31 Y C 1.810 177.731 175.900 0.035 0.000 1.015 31 Y CA -0.220 57.898 58.100 0.031 0.000 1.399 31 Y CB 0.122 38.594 38.460 0.019 0.000 1.483 31 Y HN -0.160 nan 8.280 nan 0.000 0.420 32 L N 0.727 121.984 121.223 0.056 0.000 2.043 32 L HA -0.254 4.088 4.340 0.003 0.000 0.212 32 L C 2.593 179.489 176.870 0.043 0.000 1.075 32 L CA 1.665 56.482 54.840 -0.038 0.000 0.752 32 L CB -0.945 41.080 42.059 -0.057 0.000 0.891 32 L HN 0.417 nan 8.230 nan 0.000 0.432 33 A N 0.675 123.504 122.820 0.013 0.000 1.832 33 A HA -0.081 4.240 4.320 0.003 0.000 0.214 33 A C 0.072 177.655 177.584 -0.003 0.000 1.200 33 A CA 1.566 53.609 52.037 0.011 0.000 0.610 33 A CB -1.925 17.074 19.000 -0.001 0.000 0.842 33 A HN 0.326 nan 8.150 nan 0.000 0.444 34 P HA -0.081 nan 4.420 nan 0.000 0.225 34 P C 0.471 177.735 177.300 -0.060 0.000 1.148 34 P CA 1.128 64.208 63.100 -0.033 0.000 0.779 34 P CB 0.018 31.705 31.700 -0.022 0.000 0.780 35 K N -0.675 119.663 120.400 -0.104 0.000 2.404 35 K HA 0.297 4.619 4.320 0.003 0.000 0.194 35 K C 1.329 177.929 176.600 -0.000 0.000 1.023 35 K CA 0.535 56.761 56.287 -0.101 0.000 1.094 35 K CB -0.841 31.456 32.500 -0.339 0.000 0.841 35 K HN 0.165 nan 8.250 nan 0.000 0.523 36 G N 0.352 109.162 108.800 0.017 0.000 2.148 36 G HA2 -0.284 3.678 3.960 0.003 0.000 0.254 36 G HA3 -0.284 3.678 3.960 0.003 0.000 0.254 36 G C -0.077 174.807 174.900 -0.025 0.000 0.981 36 G CA -0.189 44.897 45.100 -0.023 0.000 0.670 36 G HN 0.199 nan 8.290 nan 0.000 0.528 37 F N 0.466 120.388 119.950 -0.047 0.000 2.506 37 F HA 0.472 5.001 4.527 0.003 0.000 0.351 37 F C 1.851 177.659 175.800 0.014 0.000 1.136 37 F CA 1.114 59.110 58.000 -0.007 0.000 1.298 37 F CB 1.138 40.147 39.000 0.016 0.000 1.145 37 F HN -0.008 nan 8.300 nan 0.000 0.593 38 G N 1.100 110.014 108.800 0.191 0.000 2.426 38 G HA2 0.413 4.375 3.960 0.003 0.000 0.214 38 G HA3 0.413 4.375 3.960 0.003 0.000 0.214 38 G C 0.432 175.486 174.900 0.257 0.000 1.156 38 G CA 0.649 45.861 45.100 0.187 0.000 0.802 38 G HN 1.018 nan 8.290 nan 0.000 0.534 39 G N -1.940 107.054 108.800 0.323 0.000 2.506 39 G HA2 0.455 4.416 3.960 0.003 0.000 0.292 39 G HA3 0.455 4.416 3.960 0.003 0.000 0.292 39 G C -2.181 172.900 174.900 0.302 0.000 1.425 39 G CA -0.353 44.964 45.100 0.362 0.000 0.788 39 G HN 0.412 nan 8.290 nan 0.000 0.490 40 V N 0.607 120.665 119.914 0.240 0.000 2.487 40 V HA 0.526 4.647 4.120 0.003 0.000 0.298 40 V C -0.000 176.247 176.094 0.256 0.000 1.028 40 V CA -0.645 61.743 62.300 0.146 0.000 0.860 40 V CB 1.568 33.375 31.823 -0.027 0.000 0.991 40 V HN 0.829 nan 8.190 nan 0.000 0.427 41 Q N 3.668 123.629 119.800 0.268 0.000 2.274 41 Q HA 0.587 4.929 4.340 0.003 0.000 0.256 41 Q C -0.657 175.539 176.000 0.327 0.000 0.927 41 Q CA -0.434 55.552 55.803 0.304 0.000 0.939 41 Q CB 1.763 30.633 28.738 0.220 0.000 1.201 41 Q HN 0.788 nan 8.270 nan 0.000 0.426 42 V N 1.259 121.353 119.914 0.300 0.000 2.713 42 V HA 0.575 4.697 4.120 0.003 0.000 0.307 42 V C 0.080 176.438 176.094 0.440 0.000 1.052 42 V CA -0.813 61.729 62.300 0.403 0.000 0.967 42 V CB 1.683 33.746 31.823 0.400 0.000 1.019 42 V HN 0.784 nan 8.190 nan 0.000 0.459 43 S N 3.523 119.515 115.700 0.487 0.000 2.580 43 S HA 0.292 4.764 4.470 0.003 0.000 0.266 43 S C -2.327 172.467 174.600 0.322 0.000 1.354 43 S CA -0.234 58.187 58.200 0.368 0.000 1.008 43 S CB 0.056 63.387 63.200 0.218 0.000 0.898 43 S HN 0.851 nan 8.310 nan 0.000 0.555 44 P HA 0.014 nan 4.420 nan 0.000 0.260 44 P C -1.844 175.584 177.300 0.214 0.000 1.172 44 P CA -0.564 62.601 63.100 0.108 0.000 0.760 44 P CB 0.136 31.772 31.700 -0.107 0.000 0.773 45 P HA -0.034 nan 4.420 nan 0.000 0.251 45 P C -0.231 177.118 177.300 0.081 0.000 1.223 45 P CA 0.560 63.798 63.100 0.230 0.000 0.796 45 P CB 0.257 31.794 31.700 -0.271 0.000 1.068 46 N N 0.824 119.555 118.700 0.051 0.000 2.515 46 N HA 0.036 4.777 4.740 0.003 0.000 0.279 46 N C -0.173 175.275 175.510 -0.103 0.000 1.164 46 N CA -0.417 52.589 53.050 -0.074 0.000 0.982 46 N CB 1.274 39.607 38.487 -0.257 0.000 1.170 46 N HN -0.020 nan 8.380 nan 0.000 0.474 47 E N 0.715 120.834 120.200 -0.134 0.000 2.558 47 E HA -0.107 4.244 4.350 0.003 0.000 0.255 47 E C -0.313 176.175 176.600 -0.187 0.000 0.968 47 E CA -0.030 56.289 56.400 -0.135 0.000 0.939 47 E CB 0.247 29.871 29.700 -0.127 0.000 0.921 47 E HN 0.724 nan 8.360 nan 0.000 0.477 48 N N 2.210 120.811 118.700 -0.165 0.000 2.653 48 N HA 0.272 5.013 4.740 0.003 0.000 0.294 48 N C -0.857 174.528 175.510 -0.209 0.000 1.305 48 N CA -0.759 52.182 53.050 -0.182 0.000 0.827 48 N CB 0.917 39.322 38.487 -0.137 0.000 1.415 48 N HN 0.209 nan 8.380 nan 0.000 0.546 49 V N 0.155 119.949 119.914 -0.201 0.000 2.614 49 V HA 0.391 4.512 4.120 0.003 0.000 0.291 49 V C 0.532 176.550 176.094 -0.126 0.000 1.049 49 V CA -0.672 61.519 62.300 -0.180 0.000 1.038 49 V CB 0.729 32.500 31.823 -0.087 0.000 0.980 49 V HN 0.843 nan 8.190 nan 0.000 0.481 50 A N 6.768 129.541 122.820 -0.078 0.000 2.391 50 A HA 0.631 4.953 4.320 0.003 0.000 0.316 50 A C -0.265 177.197 177.584 -0.203 0.000 1.381 50 A CA -0.320 51.611 52.037 -0.177 0.000 0.998 50 A CB -0.349 18.623 19.000 -0.047 0.000 1.147 50 A HN 0.767 nan 8.150 nan 0.000 0.545 51 I N 2.859 123.228 120.570 -0.336 0.000 2.297 51 I HA 0.202 4.374 4.170 0.003 0.000 0.291 51 I C 0.371 176.226 176.117 -0.437 0.000 1.033 51 I CA -0.304 60.838 61.300 -0.263 0.000 1.253 51 I CB 0.928 38.772 38.000 -0.260 0.000 1.396 51 I HN 0.778 nan 8.210 nan 0.000 0.476 52 H N 2.984 121.986 119.070 -0.113 0.000 2.539 52 H HA 0.145 4.703 4.556 0.003 0.000 0.269 52 H C 0.127 175.442 175.328 -0.022 0.000 0.980 52 H CA 0.130 56.138 56.048 -0.066 0.000 1.152 52 H CB 0.096 29.866 29.762 0.015 0.000 1.407 52 H HN 0.415 nan 8.280 nan 0.000 0.564 53 N N 1.483 120.175 118.700 -0.012 0.000 2.577 53 N HA 0.127 4.869 4.740 0.003 0.000 0.275 53 N C -2.712 172.710 175.510 -0.146 0.000 1.091 53 N CA -1.800 51.209 53.050 -0.068 0.000 0.843 53 N CB 1.382 39.862 38.487 -0.011 0.000 1.295 53 N HN -0.061 nan 8.380 nan 0.000 0.530 54 P HA 0.163 nan 4.420 nan 0.000 0.275 54 P C -0.450 176.654 177.300 -0.328 0.000 1.270 54 P CA -0.386 62.351 63.100 -0.605 0.000 0.791 54 P CB 0.613 31.362 31.700 -1.585 0.000 1.089 55 F N 1.897 121.672 119.950 -0.291 0.000 2.487 55 F HA 0.121 4.650 4.527 0.003 0.000 0.364 55 F C 0.747 176.574 175.800 0.046 0.000 1.126 55 F CA -0.153 57.835 58.000 -0.019 0.000 1.135 55 F CB -0.279 38.792 39.000 0.118 0.000 1.127 55 F HN 0.204 nan 8.300 nan 0.000 0.559 56 R N 3.526 123.631 120.500 -0.660 0.000 3.038 56 R HA -0.165 4.176 4.340 0.003 0.000 0.242 56 R C -2.620 173.475 176.300 -0.342 0.000 0.866 56 R CA 0.184 55.919 56.100 -0.607 0.000 0.601 56 R CB -2.439 27.404 30.300 -0.763 0.000 1.107 56 R HN 0.401 nan 8.270 nan 0.000 0.492 57 P HA -0.071 nan 4.420 nan 0.000 0.269 57 P C 1.563 178.508 177.300 -0.591 0.000 1.209 57 P CA -0.362 62.399 63.100 -0.565 0.000 0.776 57 P CB 0.257 31.016 31.700 -1.569 0.000 0.876 58 W N 4.444 125.612 121.300 -0.221 0.000 2.350 58 W HA -0.141 4.521 4.660 0.003 0.000 0.289 58 W C 1.560 178.181 176.519 0.169 0.000 1.215 58 W CA 0.905 58.247 57.345 -0.005 0.000 1.236 58 W CB -1.882 27.736 29.460 0.264 0.000 1.130 58 W HN 0.459 nan 8.180 nan 0.000 0.541 59 W N 3.327 124.171 121.300 -0.759 0.000 2.961 59 W HA -0.008 4.654 4.660 0.003 0.000 0.240 59 W C 1.602 178.072 176.519 -0.081 0.000 1.305 59 W CA 0.959 57.986 57.345 -0.529 0.000 1.465 59 W CB -1.548 27.294 29.460 -1.030 0.000 1.135 59 W HN 0.247 nan 8.180 nan 0.000 0.688 60 E N 1.814 121.937 120.200 -0.128 0.000 2.268 60 E HA -0.149 4.203 4.350 0.003 0.000 0.195 60 E C 1.822 178.417 176.600 -0.008 0.000 0.995 60 E CA 0.761 57.122 56.400 -0.065 0.000 0.836 60 E CB -0.568 28.974 29.700 -0.263 0.000 0.763 60 E HN 0.233 nan 8.360 nan 0.000 0.491 61 R N -0.339 120.144 120.500 -0.028 0.000 2.316 61 R HA -0.034 4.307 4.340 0.003 0.000 0.202 61 R C 0.388 176.543 176.300 -0.243 0.000 1.029 61 R CA 0.680 56.694 56.100 -0.143 0.000 1.018 61 R CB -0.088 30.101 30.300 -0.186 0.000 0.888 61 R HN 0.302 nan 8.270 nan 0.000 0.471 62 Y N 0.455 120.872 120.300 0.195 0.000 2.625 62 Y HA 0.211 4.762 4.550 0.003 0.000 0.285 62 Y C 0.114 176.167 175.900 0.254 0.000 1.168 62 Y CA -0.034 58.220 58.100 0.257 0.000 1.250 62 Y CB 0.535 39.198 38.460 0.339 0.000 1.130 62 Y HN -0.087 nan 8.280 nan 0.000 0.526 63 Q N 1.018 120.938 119.800 0.199 0.000 2.932 63 Q HA 0.273 4.615 4.340 0.003 0.000 0.248 63 Q C -2.735 173.265 176.000 -0.001 0.000 0.982 63 Q CA -2.082 53.816 55.803 0.158 0.000 0.730 63 Q CB 1.462 30.288 28.738 0.146 0.000 1.249 63 Q HN 0.069 nan 8.270 nan 0.000 0.476 64 P HA -0.077 nan 4.420 nan 0.000 0.267 64 P C 0.122 177.268 177.300 -0.256 0.000 1.200 64 P CA 0.187 63.164 63.100 -0.206 0.000 0.772 64 P CB 1.135 32.676 31.700 -0.265 0.000 0.855 65 V N 0.527 120.254 119.914 -0.312 0.000 3.359 65 V HA 0.123 4.245 4.120 0.003 0.000 0.245 65 V C 0.774 176.758 176.094 -0.182 0.000 1.247 65 V CA 1.414 63.565 62.300 -0.249 0.000 1.145 65 V CB 0.507 32.046 31.823 -0.474 0.000 0.906 65 V HN 0.815 nan 8.190 nan 0.000 0.464 66 S N -2.143 113.321 115.700 -0.393 0.000 2.683 66 S HA 0.436 4.907 4.470 0.003 0.000 0.269 66 S C -0.877 173.263 174.600 -0.767 0.000 1.165 66 S CA -0.375 57.513 58.200 -0.520 0.000 0.840 66 S CB 0.788 63.858 63.200 -0.218 0.000 1.169 66 S HN -0.025 nan 8.310 nan 0.000 0.490 67 Y N 0.906 121.038 120.300 -0.281 0.000 2.607 67 Y HA 0.455 5.006 4.550 0.003 0.000 0.266 67 Y C 0.605 176.376 175.900 -0.214 0.000 1.178 67 Y CA -0.678 57.146 58.100 -0.461 0.000 1.226 67 Y CB -0.083 38.069 38.460 -0.514 0.000 1.144 67 Y HN 0.380 nan 8.280 nan 0.000 0.528 68 K N 1.312 121.685 120.400 -0.046 0.000 2.412 68 K HA 0.156 4.478 4.320 0.003 0.000 0.281 68 K C -0.056 176.548 176.600 0.007 0.000 1.027 68 K CA -0.005 56.298 56.287 0.028 0.000 0.989 68 K CB 0.599 33.108 32.500 0.015 0.000 0.935 68 K HN 0.214 nan 8.250 nan 0.000 0.475 69 L N 3.862 125.103 121.223 0.029 0.000 2.416 69 L HA 0.091 4.433 4.340 0.003 0.000 0.243 69 L C -0.144 176.769 176.870 0.071 0.000 1.373 69 L CA -0.437 54.381 54.840 -0.036 0.000 1.227 69 L CB -0.334 41.603 42.059 -0.204 0.000 1.428 69 L HN 0.581 nan 8.230 nan 0.000 0.425 70 C N 1.698 121.036 119.300 0.064 0.000 2.547 70 C HA 0.688 5.149 4.460 0.003 0.000 0.327 70 C C 0.538 175.549 174.990 0.036 0.000 1.076 70 C CA -0.154 58.910 59.018 0.077 0.000 1.390 70 C CB 0.443 28.213 27.740 0.050 0.000 1.918 70 C HN 0.787 nan 8.230 nan 0.000 0.438 71 T N 2.000 116.579 114.554 0.042 0.000 2.696 71 T HA 0.485 4.837 4.350 0.003 0.000 0.291 71 T C 0.942 175.569 174.700 -0.121 0.000 1.095 71 T CA -0.691 61.383 62.100 -0.043 0.000 1.026 71 T CB 1.015 69.867 68.868 -0.028 0.000 1.390 71 T HN 0.519 nan 8.240 nan 0.000 0.513 72 R N 0.111 120.508 120.500 -0.171 0.000 2.285 72 R HA 0.051 4.393 4.340 0.003 0.000 0.213 72 R C 1.904 178.023 176.300 -0.303 0.000 1.068 72 R CA 0.864 56.845 56.100 -0.198 0.000 1.004 72 R CB -0.349 29.837 30.300 -0.191 0.000 0.873 72 R HN 0.540 nan 8.270 nan 0.000 0.467 73 S N -0.535 114.863 115.700 -0.503 0.000 2.501 73 S HA 0.159 4.631 4.470 0.003 0.000 0.220 73 S C 0.709 174.692 174.600 -1.027 0.000 0.997 73 S CA 0.591 58.218 58.200 -0.955 0.000 0.919 73 S CB 0.888 62.973 63.200 -1.858 0.000 0.778 73 S HN 0.621 nan 8.310 nan 0.000 0.523 74 G N 1.531 110.015 108.800 -0.527 0.000 2.361 74 G HA2 0.177 4.138 3.960 0.003 0.000 0.305 74 G HA3 0.177 4.138 3.960 0.003 0.000 0.305 74 G C -1.314 173.722 174.900 0.227 0.000 1.367 74 G CA -0.742 44.303 45.100 -0.092 0.000 0.951 74 G HN 0.303 nan 8.290 nan 0.000 0.615 75 N N -0.698 118.164 118.700 0.269 0.000 2.495 75 N HA 0.412 5.153 4.740 0.003 0.000 0.294 75 N C 1.079 176.773 175.510 0.308 0.000 1.276 75 N CA 0.100 53.292 53.050 0.237 0.000 0.973 75 N CB 0.799 39.378 38.487 0.153 0.000 1.143 75 N HN 0.723 nan 8.380 nan 0.000 0.589 76 E N -0.981 119.346 120.200 0.213 0.000 2.106 76 E HA -0.202 4.150 4.350 0.003 0.000 0.192 76 E C 0.417 177.149 176.600 0.220 0.000 0.984 76 E CA 1.152 57.675 56.400 0.205 0.000 0.806 76 E CB -0.080 29.726 29.700 0.176 0.000 0.750 76 E HN 0.498 nan 8.360 nan 0.000 0.458 77 D N 0.727 121.237 120.400 0.184 0.000 2.092 77 D HA -0.186 4.456 4.640 0.003 0.000 0.193 77 D C 1.777 178.175 176.300 0.164 0.000 0.994 77 D CA 1.255 55.346 54.000 0.153 0.000 0.828 77 D CB -0.216 40.657 40.800 0.122 0.000 0.963 77 D HN 0.357 nan 8.370 nan 0.000 0.450 78 E N -0.197 120.136 120.200 0.222 0.000 2.110 78 E HA -0.164 4.188 4.350 0.003 0.000 0.193 78 E C 1.980 178.717 176.600 0.227 0.000 0.988 78 E CA 0.438 56.996 56.400 0.263 0.000 0.804 78 E CB -0.209 29.710 29.700 0.365 0.000 0.745 78 E HN 0.220 nan 8.360 nan 0.000 0.458 79 F N 1.788 121.753 119.950 0.025 0.000 2.102 79 F HA -0.141 4.388 4.527 0.003 0.000 0.298 79 F C 2.277 177.921 175.800 -0.259 0.000 1.105 79 F CA 1.511 59.246 58.000 -0.442 0.000 1.239 79 F CB 0.051 38.746 39.000 -0.509 0.000 0.991 79 F HN -0.216 nan 8.300 nan 0.000 0.474 80 R N 0.148 120.653 120.500 0.008 0.000 2.081 80 R HA -0.213 4.129 4.340 0.003 0.000 0.235 80 R C 2.316 178.565 176.300 -0.085 0.000 1.131 80 R CA 1.478 57.562 56.100 -0.028 0.000 0.960 80 R CB -0.889 29.474 30.300 0.105 0.000 0.856 80 R HN 0.415 nan 8.270 nan 0.000 0.436 81 N N 0.940 119.622 118.700 -0.029 0.000 2.149 81 N HA -0.220 4.521 4.740 0.003 0.000 0.188 81 N C 1.802 177.261 175.510 -0.086 0.000 1.019 81 N CA 1.369 54.409 53.050 -0.016 0.000 0.857 81 N CB 0.022 38.531 38.487 0.036 0.000 0.997 81 N HN 0.244 nan 8.380 nan 0.000 0.426 82 M N 0.701 120.200 119.600 -0.168 0.000 2.077 82 M HA -0.129 4.353 4.480 0.003 0.000 0.261 82 M C 1.986 178.077 176.300 -0.348 0.000 1.070 82 M CA 1.317 56.480 55.300 -0.227 0.000 1.125 82 M CB -0.105 32.330 32.600 -0.276 0.000 1.339 82 M HN -0.039 nan 8.290 nan 0.000 0.409 83 V N 0.640 120.236 119.914 -0.530 0.000 2.332 83 V HA -0.282 3.840 4.120 0.003 0.000 0.248 83 V C 2.331 178.138 176.094 -0.478 0.000 1.055 83 V CA 2.398 64.369 62.300 -0.549 0.000 1.038 83 V CB -1.456 30.015 31.823 -0.586 0.000 0.651 83 V HN 0.590 nan 8.190 nan 0.000 0.450 84 T N -0.216 114.174 114.554 -0.273 0.000 2.674 84 T HA -0.203 4.149 4.350 0.003 0.000 0.265 84 T C 2.078 176.705 174.700 -0.122 0.000 1.039 84 T CA 1.724 63.765 62.100 -0.098 0.000 1.150 84 T CB -0.263 68.692 68.868 0.144 0.000 0.864 84 T HN 0.432 nan 8.240 nan 0.000 0.427 85 R N 0.093 120.530 120.500 -0.104 0.000 2.096 85 R HA -0.030 4.312 4.340 0.003 0.000 0.235 85 R C 2.767 178.985 176.300 -0.137 0.000 1.127 85 R CA 1.322 57.376 56.100 -0.076 0.000 0.968 85 R CB -0.711 29.561 30.300 -0.047 0.000 0.861 85 R HN 0.394 nan 8.270 nan 0.000 0.440 86 C N 0.541 119.709 119.300 -0.219 0.000 2.466 86 C HA 0.018 4.480 4.460 0.003 0.000 0.278 86 C C 2.269 177.063 174.990 -0.326 0.000 1.288 86 C CA 0.284 59.161 59.018 -0.235 0.000 1.722 86 C CB -0.898 26.688 27.740 -0.258 0.000 2.017 86 C HN 0.502 nan 8.230 nan 0.000 0.488 87 N N 1.686 120.049 118.700 -0.562 0.000 2.166 87 N HA -0.087 4.655 4.740 0.003 0.000 0.186 87 N C 1.317 176.510 175.510 -0.527 0.000 1.019 87 N CA 1.017 53.548 53.050 -0.864 0.000 0.856 87 N CB -0.604 36.666 38.487 -2.029 0.000 0.993 87 N HN 0.532 nan 8.380 nan 0.000 0.426 88 N N 0.585 119.149 118.700 -0.226 0.000 2.443 88 N HA -0.083 4.659 4.740 0.003 0.000 0.184 88 N C 1.171 176.673 175.510 -0.014 0.000 1.037 88 N CA 0.589 53.667 53.050 0.047 0.000 0.896 88 N CB 0.166 38.720 38.487 0.112 0.000 0.959 88 N HN 0.246 nan 8.380 nan 0.000 0.442 89 V N -4.384 115.485 119.914 -0.076 0.000 3.006 89 V HA 0.578 4.700 4.120 0.003 0.000 0.357 89 V C 1.095 177.150 176.094 -0.064 0.000 1.377 89 V CA -0.052 62.218 62.300 -0.050 0.000 1.198 89 V CB 0.035 31.837 31.823 -0.036 0.000 1.216 89 V HN 0.149 nan 8.190 nan 0.000 0.520 90 G N 0.351 109.090 108.800 -0.103 0.000 2.153 90 G HA2 -0.207 3.754 3.960 0.003 0.000 0.252 90 G HA3 -0.207 3.754 3.960 0.003 0.000 0.252 90 G C 0.030 174.882 174.900 -0.080 0.000 0.994 90 G CA 0.264 45.308 45.100 -0.093 0.000 0.698 90 G HN 0.980 nan 8.290 nan 0.000 0.521 91 V N 2.085 121.931 119.914 -0.113 0.000 2.384 91 V HA 0.580 4.702 4.120 0.003 0.000 0.287 91 V C 0.569 176.572 176.094 -0.152 0.000 1.020 91 V CA -1.274 60.981 62.300 -0.074 0.000 0.850 91 V CB 1.449 33.239 31.823 -0.054 0.000 0.987 91 V HN 0.314 nan 8.190 nan 0.000 0.436 92 R N 4.046 124.486 120.500 -0.101 0.000 2.577 92 R HA 0.557 4.899 4.340 0.003 0.000 0.269 92 R C -0.636 175.453 176.300 -0.352 0.000 1.084 92 R CA -0.711 55.242 56.100 -0.244 0.000 1.163 92 R CB 1.025 31.185 30.300 -0.234 0.000 1.100 92 R HN 0.418 nan 8.270 nan 0.000 0.547 93 I N 2.460 122.693 120.570 -0.562 0.000 2.436 93 I HA 0.284 4.455 4.170 0.003 0.000 0.289 93 I C -0.756 174.952 176.117 -0.681 0.000 1.010 93 I CA -0.947 60.066 61.300 -0.478 0.000 1.098 93 I CB 1.190 38.923 38.000 -0.444 0.000 1.266 93 I HN 0.421 nan 8.210 nan 0.000 0.434 94 Y N 4.806 125.064 120.300 -0.071 0.000 2.328 94 Y HA 0.447 4.999 4.550 0.003 0.000 0.336 94 Y C 0.262 176.116 175.900 -0.078 0.000 0.960 94 Y CA -0.890 57.154 58.100 -0.092 0.000 1.134 94 Y CB 1.877 40.401 38.460 0.107 0.000 1.166 94 Y HN 0.184 nan 8.280 nan 0.000 0.464 95 V N 3.354 123.220 119.914 -0.080 0.000 2.498 95 V HA 0.060 4.182 4.120 0.003 0.000 0.279 95 V C -0.017 176.164 176.094 0.145 0.000 1.048 95 V CA -0.599 61.738 62.300 0.061 0.000 0.967 95 V CB 1.244 33.108 31.823 0.067 0.000 0.988 95 V HN 0.664 nan 8.190 nan 0.000 0.473 96 D N 4.554 125.055 120.400 0.167 0.000 2.402 96 D HA 0.290 4.932 4.640 0.003 0.000 0.235 96 D C 0.168 176.583 176.300 0.192 0.000 1.226 96 D CA -0.118 53.977 54.000 0.158 0.000 0.918 96 D CB 1.086 42.006 40.800 0.200 0.000 1.043 96 D HN 0.668 nan 8.370 nan 0.000 0.506 97 A N 4.232 127.155 122.820 0.172 0.000 2.343 97 A HA 0.345 4.667 4.320 0.003 0.000 0.305 97 A C 0.041 177.709 177.584 0.140 0.000 1.308 97 A CA -0.614 51.522 52.037 0.165 0.000 0.949 97 A CB 0.408 19.414 19.000 0.010 0.000 1.148 97 A HN 0.376 nan 8.150 nan 0.000 0.545 98 V N 5.708 125.720 119.914 0.164 0.000 2.299 98 V HA 0.142 4.264 4.120 0.003 0.000 0.255 98 V C 0.976 177.070 176.094 -0.001 0.000 1.100 98 V CA 0.289 62.633 62.300 0.073 0.000 0.938 98 V CB -0.377 31.486 31.823 0.066 0.000 1.139 98 V HN 0.872 nan 8.190 nan 0.000 0.490 99 I N 0.708 121.258 120.570 -0.034 0.000 4.154 99 I HA 0.320 4.492 4.170 0.003 0.000 0.334 99 I C 1.508 177.579 176.117 -0.077 0.000 1.371 99 I CA 0.246 61.532 61.300 -0.023 0.000 1.110 99 I CB 0.136 38.126 38.000 -0.016 0.000 1.085 99 I HN 0.491 nan 8.210 nan 0.000 0.398 100 N N 1.620 120.238 118.700 -0.136 0.000 2.409 100 N HA -0.066 4.676 4.740 0.003 0.000 0.179 100 N C 0.476 175.996 175.510 0.017 0.000 1.032 100 N CA 0.882 53.925 53.050 -0.011 0.000 0.898 100 N CB 0.177 38.766 38.487 0.169 0.000 0.971 100 N HN 0.681 nan 8.380 nan 0.000 0.441 101 H N -3.799 115.295 119.070 0.039 0.000 2.948 101 H HA 0.276 4.834 4.556 0.003 0.000 0.315 101 H C -0.512 174.816 175.328 -0.001 0.000 1.360 101 H CA -0.890 55.174 56.048 0.026 0.000 1.125 101 H CB 0.437 30.222 29.762 0.038 0.000 1.844 101 H HN -0.197 nan 8.280 nan 0.000 0.529 102 M N 0.807 120.491 119.600 0.140 0.000 2.323 102 M HA 0.313 4.795 4.480 0.003 0.000 0.217 102 M C 1.100 177.485 176.300 0.142 0.000 0.710 102 M CA -0.390 54.876 55.300 -0.056 0.000 1.815 102 M CB -0.033 32.295 32.600 -0.453 0.000 1.133 102 M HN 0.883 nan 8.290 nan 0.000 0.892 103 C N -0.188 119.195 119.300 0.138 0.000 2.517 103 C HA 0.805 5.267 4.460 0.003 0.000 0.357 103 C C 0.975 176.069 174.990 0.173 0.000 1.485 103 C CA -0.936 58.197 59.018 0.191 0.000 2.148 103 C CB -0.537 27.332 27.740 0.214 0.000 2.019 103 C HN 0.828 nan 8.230 nan 0.000 0.576 104 G N 1.581 110.463 108.800 0.137 0.000 2.380 104 G HA2 0.192 4.153 3.960 0.003 0.000 0.242 104 G HA3 0.192 4.153 3.960 0.003 0.000 0.242 104 G C 0.911 175.859 174.900 0.079 0.000 1.298 104 G CA 0.225 45.369 45.100 0.074 0.000 0.878 104 G HN 1.031 nan 8.290 nan 0.000 0.542 105 N N 1.528 120.243 118.700 0.025 0.000 2.443 105 N HA -0.119 4.623 4.740 0.003 0.000 0.184 105 N C 1.638 177.142 175.510 -0.010 0.000 1.037 105 N CA 1.128 54.176 53.050 -0.003 0.000 0.896 105 N CB 0.012 38.477 38.487 -0.037 0.000 0.959 105 N HN 0.430 nan 8.380 nan 0.000 0.442 106 A N 0.624 123.445 122.820 0.001 0.000 2.275 106 A HA 0.291 4.613 4.320 0.003 0.000 0.212 106 A C 0.732 178.318 177.584 0.004 0.000 1.201 106 A CA -0.360 51.672 52.037 -0.008 0.000 0.843 106 A CB 0.105 19.099 19.000 -0.010 0.000 0.873 106 A HN 0.093 nan 8.150 nan 0.000 0.492 107 V N 1.747 121.686 119.914 0.043 0.000 2.673 107 V HA 0.060 4.182 4.120 0.003 0.000 0.303 107 V C 0.753 176.828 176.094 -0.030 0.000 1.046 107 V CA -0.019 62.321 62.300 0.067 0.000 1.126 107 V CB 0.964 32.907 31.823 0.201 0.000 0.934 107 V HN 0.416 nan 8.190 nan 0.000 0.487 108 S N 3.661 119.325 115.700 -0.061 0.000 2.549 108 S HA 0.420 4.891 4.470 0.003 0.000 0.283 108 S C 0.555 174.942 174.600 -0.355 0.000 1.320 108 S CA -0.168 57.942 58.200 -0.150 0.000 1.058 108 S CB 0.882 64.024 63.200 -0.095 0.000 0.882 108 S HN 1.076 nan 8.310 nan 0.000 0.498 109 A N 2.597 125.177 122.820 -0.400 0.000 2.406 109 A HA 0.686 5.008 4.320 0.003 0.000 0.243 109 A C 1.043 178.303 177.584 -0.540 0.000 1.082 109 A CA 0.459 52.113 52.037 -0.639 0.000 0.786 109 A CB -0.374 18.395 19.000 -0.386 0.000 1.029 109 A HN 1.365 nan 8.150 nan 0.000 0.495 110 G N -0.943 107.433 108.800 -0.707 0.000 2.347 110 G HA2 0.378 4.339 3.960 0.003 0.000 0.224 110 G HA3 0.378 4.339 3.960 0.003 0.000 0.224 110 G C 0.093 174.900 174.900 -0.155 0.000 1.318 110 G CA 0.690 45.647 45.100 -0.237 0.000 1.016 110 G HN 1.790 nan 8.290 nan 0.000 0.469 111 T N -2.353 112.239 114.554 0.064 0.000 3.296 111 T HA 0.522 4.874 4.350 0.003 0.000 0.285 111 T C 0.776 175.606 174.700 0.216 0.000 1.014 111 T CA 1.037 63.253 62.100 0.193 0.000 0.920 111 T CB 0.685 69.654 68.868 0.169 0.000 1.143 111 T HN 1.194 nan 8.240 nan 0.000 0.522 112 S N 2.980 118.835 115.700 0.258 0.000 4.120 112 S HA 0.454 4.925 4.470 0.003 0.000 0.215 112 S C 0.168 174.939 174.600 0.284 0.000 1.347 112 S CA -0.508 57.847 58.200 0.258 0.000 0.889 112 S CB -1.038 62.308 63.200 0.243 0.000 1.585 112 S HN 0.746 nan 8.310 nan 0.000 0.447 113 S N 1.329 117.130 115.700 0.168 0.000 2.595 113 S HA 0.381 4.853 4.470 0.003 0.000 0.281 113 S C 1.006 175.606 174.600 0.001 0.000 1.117 113 S CA -0.416 57.795 58.200 0.018 0.000 0.873 113 S CB 1.115 64.296 63.200 -0.032 0.000 1.108 113 S HN 0.474 nan 8.310 nan 0.000 0.477 114 T N -3.075 111.446 114.554 -0.054 0.000 3.025 114 T HA -0.078 4.273 4.350 0.003 0.000 0.270 114 T C 1.057 175.747 174.700 -0.016 0.000 1.126 114 T CA 1.033 63.105 62.100 -0.046 0.000 1.105 114 T CB -0.606 68.216 68.868 -0.077 0.000 0.884 114 T HN 0.673 nan 8.240 nan 0.000 0.522 115 C N 0.344 119.642 119.300 -0.005 0.000 3.525 115 C HA 0.677 5.138 4.460 0.003 0.000 0.289 115 C C 2.065 177.079 174.990 0.040 0.000 1.496 115 C CA -0.033 58.996 59.018 0.018 0.000 1.804 115 C CB -0.854 26.894 27.740 0.014 0.000 2.708 115 C HN 0.879 nan 8.230 nan 0.000 0.642 116 G N 1.434 110.266 108.800 0.054 0.000 2.179 116 G HA2 -0.234 3.728 3.960 0.003 0.000 0.260 116 G HA3 -0.234 3.728 3.960 0.003 0.000 0.260 116 G C 0.282 175.253 174.900 0.118 0.000 0.977 116 G CA 0.564 45.715 45.100 0.084 0.000 0.641 116 G HN 0.604 nan 8.290 nan 0.000 0.533 117 S N -0.136 115.628 115.700 0.105 0.000 2.563 117 S HA 0.387 4.859 4.470 0.003 0.000 0.284 117 S C 0.049 174.797 174.600 0.246 0.000 1.331 117 S CA -0.084 58.202 58.200 0.144 0.000 1.047 117 S CB 0.732 63.984 63.200 0.088 0.000 0.859 117 S HN 0.641 nan 8.310 nan 0.000 0.514 118 Y N 3.411 123.799 120.300 0.147 0.000 2.307 118 Y HA 0.568 5.120 4.550 0.002 0.000 0.324 118 Y C -0.505 175.535 175.900 0.233 0.000 1.238 118 Y CA -1.066 57.123 58.100 0.149 0.000 1.280 118 Y CB 0.480 38.965 38.460 0.042 0.000 1.248 118 Y HN 0.569 nan 8.280 nan 0.000 0.508 119 F N 3.333 122.569 119.950 -1.189 0.000 2.672 119 F HA 0.396 4.925 4.527 0.003 0.000 0.311 119 F C -2.101 173.003 175.800 -1.160 0.000 1.113 119 F CA -1.433 55.941 58.000 -1.043 0.000 0.996 119 F CB 1.088 39.699 39.000 -0.649 0.000 1.286 119 F HN 0.433 nan 8.300 nan 0.000 0.441 120 N N 3.984 122.093 118.700 -0.984 0.000 2.664 120 N HA 0.428 5.170 4.740 0.003 0.000 0.257 120 N C -2.495 172.701 175.510 -0.523 0.000 1.108 120 N CA -2.274 50.363 53.050 -0.688 0.000 0.822 120 N CB 2.019 40.301 38.487 -0.342 0.000 1.199 120 N HN 0.310 nan 8.380 nan 0.000 0.529 121 P HA -0.044 nan 4.420 nan 0.000 0.215 121 P C 1.299 178.507 177.300 -0.154 0.000 1.153 121 P CA 1.208 64.217 63.100 -0.152 0.000 0.853 121 P CB 0.217 31.925 31.700 0.013 0.000 0.788 122 G N -0.185 108.520 108.800 -0.158 0.000 2.440 122 G HA2 -0.249 3.712 3.960 0.003 0.000 0.218 122 G HA3 -0.249 3.712 3.960 0.003 0.000 0.218 122 G C 1.429 176.256 174.900 -0.122 0.000 1.154 122 G CA 1.340 46.366 45.100 -0.123 0.000 0.767 122 G HN 0.433 nan 8.290 nan 0.000 0.552 123 S N -1.103 114.520 115.700 -0.129 0.000 2.577 123 S HA 0.323 4.795 4.470 0.003 0.000 0.219 123 S C 1.014 175.563 174.600 -0.086 0.000 0.962 123 S CA 0.113 58.258 58.200 -0.092 0.000 0.921 123 S CB 0.270 63.436 63.200 -0.057 0.000 0.789 123 S HN 0.278 nan 8.310 nan 0.000 0.497 124 R N 1.327 121.741 120.500 -0.144 0.000 3.422 124 R HA -0.134 4.208 4.340 0.003 0.000 0.267 124 R C -1.147 175.233 176.300 0.133 0.000 1.074 124 R CA 0.934 56.952 56.100 -0.137 0.000 0.718 124 R CB -2.152 28.024 30.300 -0.207 0.000 1.157 124 R HN 0.600 nan 8.270 nan 0.000 0.440 125 D N 0.152 120.514 120.400 -0.063 0.000 2.441 125 D HA 0.226 4.868 4.640 0.003 0.000 0.231 125 D C -0.813 175.354 176.300 -0.221 0.000 1.073 125 D CA -0.286 53.722 54.000 0.014 0.000 0.850 125 D CB 0.371 41.175 40.800 0.007 0.000 1.062 125 D HN 0.021 nan 8.370 nan 0.000 0.524 126 F N 4.941 125.057 119.950 0.278 0.000 2.660 126 F HA 0.258 4.787 4.527 0.002 0.000 0.352 126 F C -1.420 174.497 175.800 0.195 0.000 1.257 126 F CA -1.508 56.638 58.000 0.242 0.000 1.200 126 F CB 1.784 40.967 39.000 0.305 0.000 1.473 126 F HN 0.221 nan 8.300 nan 0.000 0.561 127 P HA -0.161 nan 4.420 nan 0.000 0.222 127 P C 1.306 178.703 177.300 0.161 0.000 1.147 127 P CA 1.145 64.378 63.100 0.221 0.000 0.790 127 P CB 0.361 32.191 31.700 0.217 0.000 0.780 128 A N -0.423 122.488 122.820 0.152 0.000 2.209 128 A HA 0.026 4.348 4.320 0.003 0.000 0.212 128 A C 2.224 179.820 177.584 0.019 0.000 1.158 128 A CA 0.859 52.945 52.037 0.083 0.000 0.742 128 A CB -1.123 17.918 19.000 0.067 0.000 0.790 128 A HN 0.088 nan 8.150 nan 0.000 0.472 129 V N 0.469 120.375 119.914 -0.013 0.000 2.341 129 V HA 0.043 4.164 4.120 0.003 0.000 0.240 129 V C -1.554 174.493 176.094 -0.078 0.000 1.035 129 V CA 1.243 63.449 62.300 -0.156 0.000 1.033 129 V CB -0.618 30.868 31.823 -0.561 0.000 0.678 129 V HN 0.466 nan 8.190 nan 0.000 0.464 130 P HA 0.377 nan 4.420 nan 0.000 0.293 130 P C -2.012 175.399 177.300 0.185 0.000 1.291 130 P CA -0.209 62.953 63.100 0.103 0.000 0.867 130 P CB 1.749 33.553 31.700 0.173 0.000 1.074 131 Y N -0.080 120.443 120.300 0.373 0.000 2.462 131 Y HA 0.478 5.030 4.550 0.003 0.000 0.346 131 Y C 0.912 177.098 175.900 0.477 0.000 0.976 131 Y CA -0.489 57.851 58.100 0.399 0.000 1.044 131 Y CB 2.347 41.002 38.460 0.325 0.000 1.230 131 Y HN 0.472 nan 8.280 nan 0.000 0.455 132 S N -0.775 115.302 115.700 0.628 0.000 2.811 132 S HA 0.597 5.068 4.470 0.003 0.000 0.311 132 S C 1.081 176.002 174.600 0.534 0.000 1.152 132 S CA -0.322 58.185 58.200 0.513 0.000 0.864 132 S CB 1.272 64.722 63.200 0.417 0.000 1.226 132 S HN 0.826 nan 8.310 nan 0.000 0.541 133 G N -0.125 108.849 108.800 0.289 0.000 2.475 133 G HA2 -0.187 3.774 3.960 0.003 0.000 0.220 133 G HA3 -0.187 3.774 3.960 0.003 0.000 0.220 133 G C 0.746 175.717 174.900 0.118 0.000 1.125 133 G CA 0.713 45.896 45.100 0.138 0.000 0.755 133 G HN 0.789 nan 8.290 nan 0.000 0.565 134 W N 0.956 122.373 121.300 0.194 0.000 2.538 134 W HA 0.112 4.773 4.660 0.000 0.000 0.254 134 W C 1.239 177.812 176.519 0.089 0.000 1.249 134 W CA 0.566 57.980 57.345 0.115 0.000 1.253 134 W CB 0.278 29.770 29.460 0.053 0.000 1.130 134 W HN 0.140 nan 8.180 nan 0.000 0.618 135 D N -1.284 119.270 120.400 0.255 0.000 2.342 135 D HA 0.099 4.741 4.640 0.003 0.000 0.221 135 D C -0.321 175.682 176.300 -0.495 0.000 1.101 135 D CA 0.395 54.338 54.000 -0.095 0.000 0.837 135 D CB -0.139 40.544 40.800 -0.196 0.000 0.938 135 D HN 0.028 nan 8.370 nan 0.000 0.508 136 F N 0.259 120.214 119.950 0.009 0.000 2.598 136 F HA 0.319 4.847 4.527 0.002 0.000 0.327 136 F C 1.338 177.144 175.800 0.009 0.000 1.057 136 F CA -1.108 56.880 58.000 -0.019 0.000 0.957 136 F CB 0.836 39.828 39.000 -0.014 0.000 1.278 136 F HN -0.355 nan 8.300 nan 0.000 0.484 137 N N 1.137 119.954 118.700 0.195 0.000 2.413 137 N HA -0.047 4.695 4.740 0.003 0.000 0.207 137 N C 0.644 176.215 175.510 0.102 0.000 1.206 137 N CA 0.304 53.431 53.050 0.128 0.000 0.832 137 N CB -0.254 38.302 38.487 0.116 0.000 1.037 137 N HN 0.580 nan 8.380 nan 0.000 0.467 138 D N 0.655 121.117 120.400 0.103 0.000 2.149 138 D HA -0.161 4.480 4.640 0.003 0.000 0.194 138 D C 1.751 178.067 176.300 0.027 0.000 1.001 138 D CA 1.303 55.329 54.000 0.044 0.000 0.849 138 D CB -0.155 40.651 40.800 0.010 0.000 0.939 138 D HN 0.368 nan 8.370 nan 0.000 0.449 139 G N -0.032 108.786 108.800 0.030 0.000 2.880 139 G HA2 -0.125 3.837 3.960 0.003 0.000 0.209 139 G HA3 -0.125 3.837 3.960 0.003 0.000 0.209 139 G C 1.514 176.439 174.900 0.041 0.000 1.157 139 G CA 0.007 45.121 45.100 0.024 0.000 0.779 139 G HN 0.201 nan 8.290 nan 0.000 0.539 140 K N -0.412 120.023 120.400 0.059 0.000 2.202 140 K HA 0.068 4.390 4.320 0.003 0.000 0.201 140 K C 0.988 177.629 176.600 0.069 0.000 1.051 140 K CA -0.129 56.200 56.287 0.070 0.000 0.977 140 K CB -0.061 32.495 32.500 0.094 0.000 0.792 140 K HN 0.235 nan 8.250 nan 0.000 0.469 141 C N 2.730 122.067 119.300 0.061 0.000 2.642 141 C HA 0.130 4.592 4.460 0.003 0.000 0.420 141 C C 0.963 175.972 174.990 0.032 0.000 1.349 141 C CA -0.115 58.931 59.018 0.046 0.000 1.821 141 C CB -0.026 27.732 27.740 0.031 0.000 2.637 141 C HN 0.377 nan 8.230 nan 0.000 0.605 142 K N 3.425 123.842 120.400 0.028 0.000 2.374 142 K HA 0.099 4.421 4.320 0.003 0.000 0.202 142 K C 0.889 177.495 176.600 0.011 0.000 1.040 142 K CA 0.127 56.426 56.287 0.021 0.000 1.085 142 K CB -0.006 32.510 32.500 0.027 0.000 0.873 142 K HN 0.900 nan 8.250 nan 0.000 0.539 143 T N -2.301 112.255 114.554 0.004 0.000 2.868 143 T HA 0.214 4.565 4.350 0.003 0.000 0.292 143 T C 1.527 176.224 174.700 -0.004 0.000 1.028 143 T CA -0.098 62.000 62.100 -0.003 0.000 1.059 143 T CB 1.627 70.488 68.868 -0.012 0.000 0.991 143 T HN 0.147 nan 8.240 nan 0.000 0.531 144 G N 0.573 109.370 108.800 -0.005 0.000 2.408 144 G HA2 -0.160 3.802 3.960 0.003 0.000 0.217 144 G HA3 -0.160 3.802 3.960 0.003 0.000 0.217 144 G C 1.735 176.629 174.900 -0.011 0.000 1.150 144 G CA 0.770 45.866 45.100 -0.007 0.000 0.776 144 G HN 0.959 nan 8.290 nan 0.000 0.542 145 S N -0.845 114.847 115.700 -0.013 0.000 2.501 145 S HA 0.347 4.819 4.470 0.003 0.000 0.220 145 S C 1.989 176.576 174.600 -0.021 0.000 0.997 145 S CA 1.060 59.249 58.200 -0.018 0.000 0.919 145 S CB 0.031 63.219 63.200 -0.020 0.000 0.778 145 S HN 1.528 nan 8.310 nan 0.000 0.523 146 G N 0.759 109.548 108.800 -0.018 0.000 2.199 146 G HA2 -0.190 3.771 3.960 0.003 0.000 0.254 146 G HA3 -0.190 3.771 3.960 0.003 0.000 0.254 146 G C -0.380 174.505 174.900 -0.025 0.000 0.982 146 G CA 0.283 45.372 45.100 -0.017 0.000 0.632 146 G HN 0.576 nan 8.290 nan 0.000 0.529 147 D N -0.336 120.044 120.400 -0.034 0.000 2.442 147 D HA 0.593 5.234 4.640 0.003 0.000 0.254 147 D C 0.905 177.170 176.300 -0.057 0.000 1.069 147 D CA -0.721 53.249 54.000 -0.050 0.000 1.017 147 D CB 0.761 41.529 40.800 -0.052 0.000 1.172 147 D HN 0.197 nan 8.370 nan 0.000 0.561 148 I N 1.486 122.005 120.570 -0.084 0.000 2.505 148 I HA -0.011 4.161 4.170 0.003 0.000 0.287 148 I C 1.229 177.315 176.117 -0.052 0.000 1.104 148 I CA 0.539 61.771 61.300 -0.114 0.000 1.387 148 I CB 0.333 38.212 38.000 -0.203 0.000 1.404 148 I HN 0.294 nan 8.210 nan 0.000 0.528 149 E N 4.084 124.261 120.200 -0.039 0.000 2.372 149 E HA 0.062 4.414 4.350 0.003 0.000 0.201 149 E C 0.061 176.689 176.600 0.048 0.000 0.938 149 E CA 0.057 56.462 56.400 0.009 0.000 0.944 149 E CB 0.387 30.087 29.700 0.000 0.000 0.937 149 E HN 0.551 nan 8.360 nan 0.000 0.495 150 N N -0.303 118.410 118.700 0.022 0.000 2.533 150 N HA 0.061 4.803 4.740 0.003 0.000 0.289 150 N C -0.847 174.693 175.510 0.051 0.000 1.103 150 N CA -0.346 52.748 53.050 0.073 0.000 0.877 150 N CB 0.521 39.032 38.487 0.040 0.000 1.419 150 N HN -0.155 nan 8.380 nan 0.000 0.517 151 Y N 1.483 121.778 120.300 -0.009 0.000 2.639 151 Y HA 0.074 4.626 4.550 0.003 0.000 0.297 151 Y C 1.355 177.243 175.900 -0.021 0.000 1.151 151 Y CA 0.506 58.596 58.100 -0.016 0.000 1.335 151 Y CB -0.029 38.419 38.460 -0.020 0.000 0.994 151 Y HN 0.589 nan 8.280 nan 0.000 0.548 152 N N -0.052 118.711 118.700 0.106 0.000 2.515 152 N HA -0.085 4.657 4.740 0.003 0.000 0.185 152 N C -0.238 175.287 175.510 0.025 0.000 1.109 152 N CA 0.674 53.759 53.050 0.059 0.000 0.903 152 N CB 0.002 38.518 38.487 0.047 0.000 0.969 152 N HN 0.282 nan 8.380 nan 0.000 0.450 153 D N -0.035 120.365 120.400 0.000 0.000 2.477 153 D HA 0.384 5.025 4.640 0.003 0.000 0.239 153 D C 0.816 177.079 176.300 -0.062 0.000 1.102 153 D CA -0.535 53.455 54.000 -0.017 0.000 0.901 153 D CB 0.848 41.640 40.800 -0.014 0.000 1.026 153 D HN 0.013 nan 8.370 nan 0.000 0.515 154 A N 2.764 125.553 122.820 -0.052 0.000 1.986 154 A HA -0.192 4.130 4.320 0.003 0.000 0.220 154 A C 2.016 179.480 177.584 -0.199 0.000 1.171 154 A CA 1.902 53.866 52.037 -0.121 0.000 0.640 154 A CB -0.543 18.417 19.000 -0.067 0.000 0.811 154 A HN 0.575 nan 8.150 nan 0.000 0.451 155 T N 0.486 115.014 114.554 -0.043 0.000 2.701 155 T HA -0.186 4.165 4.350 0.003 0.000 0.263 155 T C 2.126 176.807 174.700 -0.033 0.000 1.040 155 T CA 1.726 63.859 62.100 0.055 0.000 1.147 155 T CB -0.366 68.621 68.868 0.198 0.000 0.865 155 T HN 0.886 nan 8.240 nan 0.000 0.426 156 Q N 0.946 120.719 119.800 -0.046 0.000 2.167 156 Q HA -0.025 4.317 4.340 0.003 0.000 0.202 156 Q C 2.126 178.043 176.000 -0.138 0.000 0.970 156 Q CA 1.123 56.888 55.803 -0.064 0.000 0.855 156 Q CB -0.733 27.969 28.738 -0.059 0.000 0.911 156 Q HN 0.311 nan 8.270 nan 0.000 0.438 157 V N 0.798 120.579 119.914 -0.222 0.000 2.720 157 V HA -0.194 3.928 4.120 0.003 0.000 0.256 157 V C 1.973 177.969 176.094 -0.163 0.000 1.082 157 V CA 1.884 64.021 62.300 -0.271 0.000 1.101 157 V CB -0.442 31.140 31.823 -0.401 0.000 0.693 157 V HN 0.275 nan 8.190 nan 0.000 0.479 158 R N -0.264 120.057 120.500 -0.300 0.000 2.146 158 R HA 0.087 4.428 4.340 0.003 0.000 0.206 158 R C 1.554 177.780 176.300 -0.123 0.000 1.049 158 R CA 0.781 56.647 56.100 -0.389 0.000 1.029 158 R CB -0.232 29.367 30.300 -1.168 0.000 0.949 158 R HN 0.423 nan 8.270 nan 0.000 0.471 159 D N -1.155 119.235 120.400 -0.017 0.000 2.349 159 D HA 0.118 4.760 4.640 0.003 0.000 0.214 159 D C -0.077 176.251 176.300 0.048 0.000 1.063 159 D CA 0.230 54.284 54.000 0.090 0.000 0.847 159 D CB 0.312 41.212 40.800 0.167 0.000 0.933 159 D HN 0.078 nan 8.370 nan 0.000 0.513 160 C N 0.554 119.853 119.300 -0.002 0.000 2.486 160 C HA 0.484 4.946 4.460 0.003 0.000 0.348 160 C C 0.732 175.696 174.990 -0.043 0.000 1.203 160 C CA -1.091 57.916 59.018 -0.018 0.000 1.911 160 C CB 1.493 29.208 27.740 -0.041 0.000 2.340 160 C HN 0.042 nan 8.230 nan 0.000 0.511 161 R N 1.098 121.570 120.500 -0.046 0.000 2.421 161 R HA 0.229 4.571 4.340 0.003 0.000 0.305 161 R C -0.470 175.740 176.300 -0.149 0.000 1.039 161 R CA -0.384 55.670 56.100 -0.076 0.000 1.003 161 R CB 0.132 30.399 30.300 -0.055 0.000 0.959 161 R HN 0.477 nan 8.270 nan 0.000 0.427 162 L N 3.516 124.594 121.223 -0.242 0.000 2.485 162 L HA -0.002 4.340 4.340 0.003 0.000 0.279 162 L C -0.042 176.678 176.870 -0.251 0.000 1.124 162 L CA 0.772 55.403 54.840 -0.348 0.000 0.888 162 L CB 0.391 42.104 42.059 -0.577 0.000 1.217 162 L HN 0.745 nan 8.230 nan 0.000 0.464 163 S N 4.006 119.604 115.700 -0.169 0.000 3.581 163 S HA -0.172 4.300 4.470 0.003 0.000 0.354 163 S C 1.232 175.754 174.600 -0.131 0.000 1.059 163 S CA 1.258 59.375 58.200 -0.139 0.000 1.060 163 S CB -1.773 61.329 63.200 -0.163 0.000 0.908 163 S HN 1.778 nan 8.310 nan 0.000 0.475 164 G N -0.833 107.900 108.800 -0.112 0.000 2.217 164 G HA2 -0.288 3.674 3.960 0.003 0.000 0.246 164 G HA3 -0.288 3.674 3.960 0.003 0.000 0.246 164 G C 0.028 174.883 174.900 -0.075 0.000 0.990 164 G CA 0.027 45.078 45.100 -0.082 0.000 0.627 164 G HN 0.707 nan 8.290 nan 0.000 0.522 165 L N 1.940 123.088 121.223 -0.125 0.000 2.534 165 L HA 0.274 4.615 4.340 0.003 0.000 0.271 165 L C 1.332 178.195 176.870 -0.010 0.000 1.178 165 L CA -0.440 54.333 54.840 -0.111 0.000 0.907 165 L CB 0.481 42.313 42.059 -0.377 0.000 1.164 165 L HN 0.136 nan 8.230 nan 0.000 0.482 166 L N 3.691 124.951 121.223 0.063 0.000 2.660 166 L HA -0.095 4.246 4.340 0.003 0.000 0.272 166 L C 0.329 177.360 176.870 0.270 0.000 1.194 166 L CA 0.287 55.194 54.840 0.112 0.000 0.945 166 L CB -0.185 41.873 42.059 -0.001 0.000 1.212 166 L HN 0.577 nan 8.230 nan 0.000 0.490 167 D N 4.127 124.672 120.400 0.241 0.000 2.339 167 D HA 0.295 4.937 4.640 0.003 0.000 0.241 167 D C -0.119 176.289 176.300 0.181 0.000 1.183 167 D CA -0.290 53.829 54.000 0.198 0.000 0.859 167 D CB 0.703 41.570 40.800 0.113 0.000 1.067 167 D HN 0.261 nan 8.370 nan 0.000 0.484 168 L N 2.530 123.759 121.223 0.010 0.000 2.456 168 L HA 0.200 4.541 4.340 0.003 0.000 0.272 168 L C 0.787 177.569 176.870 -0.146 0.000 1.189 168 L CA -0.584 54.080 54.840 -0.293 0.000 0.846 168 L CB 0.717 42.550 42.059 -0.377 0.000 1.111 168 L HN 0.491 nan 8.230 nan 0.000 0.475 169 A N 5.415 128.119 122.820 -0.194 0.000 2.990 169 A HA 0.263 4.585 4.320 0.003 0.000 0.282 169 A C 1.088 178.657 177.584 -0.024 0.000 1.688 169 A CA -0.323 51.689 52.037 -0.042 0.000 1.391 169 A CB -0.616 18.379 19.000 -0.009 0.000 1.112 169 A HN 0.819 nan 8.150 nan 0.000 0.588 170 L N 1.043 122.272 121.223 0.010 0.000 2.633 170 L HA -0.069 4.273 4.340 0.003 0.000 0.235 170 L C 2.218 179.117 176.870 0.049 0.000 1.163 170 L CA 0.823 55.679 54.840 0.026 0.000 0.859 170 L CB -0.247 41.845 42.059 0.056 0.000 0.973 170 L HN 0.698 nan 8.230 nan 0.000 0.451 171 G N -0.272 108.561 108.800 0.055 0.000 2.623 171 G HA2 -0.042 3.919 3.960 0.003 0.000 0.214 171 G HA3 -0.042 3.919 3.960 0.003 0.000 0.214 171 G C 0.781 175.697 174.900 0.026 0.000 1.138 171 G CA -0.186 44.933 45.100 0.031 0.000 0.794 171 G HN 0.214 nan 8.290 nan 0.000 0.535 172 K N 0.801 121.227 120.400 0.044 0.000 2.234 172 K HA 0.154 4.476 4.320 0.003 0.000 0.282 172 K C 0.237 176.878 176.600 0.068 0.000 1.039 172 K CA -0.323 56.004 56.287 0.067 0.000 0.928 172 K CB 1.957 34.522 32.500 0.109 0.000 1.039 172 K HN -0.053 nan 8.250 nan 0.000 0.470 173 D N 1.782 122.222 120.400 0.067 0.000 2.182 173 D HA -0.242 4.400 4.640 0.003 0.000 0.201 173 D C 1.484 177.826 176.300 0.069 0.000 0.986 173 D CA 1.462 55.493 54.000 0.052 0.000 0.847 173 D CB 0.053 40.881 40.800 0.047 0.000 0.942 173 D HN 0.614 nan 8.370 nan 0.000 0.467 174 Y N 0.207 120.522 120.300 0.026 0.000 2.145 174 Y HA -0.156 4.396 4.550 0.004 0.000 0.286 174 Y C 2.098 178.047 175.900 0.082 0.000 1.145 174 Y CA 1.475 59.604 58.100 0.049 0.000 1.148 174 Y CB -0.435 38.063 38.460 0.064 0.000 0.981 174 Y HN -0.079 nan 8.280 nan 0.000 0.507 175 V N 0.892 120.845 119.914 0.065 0.000 2.307 175 V HA -0.292 3.829 4.120 0.003 0.000 0.245 175 V C 2.379 178.433 176.094 -0.067 0.000 1.045 175 V CA 2.250 64.560 62.300 0.017 0.000 1.024 175 V CB -0.683 31.131 31.823 -0.015 0.000 0.651 175 V HN 0.321 nan 8.190 nan 0.000 0.449 176 R N 0.122 120.590 120.500 -0.054 0.000 2.117 176 R HA -0.155 4.187 4.340 0.003 0.000 0.243 176 R C 2.553 178.782 176.300 -0.118 0.000 1.143 176 R CA 1.805 57.862 56.100 -0.071 0.000 0.968 176 R CB -0.463 29.813 30.300 -0.041 0.000 0.863 176 R HN 0.472 nan 8.270 nan 0.000 0.444 177 S N 0.425 116.038 115.700 -0.145 0.000 2.371 177 S HA -0.039 4.433 4.470 0.003 0.000 0.224 177 S C 1.665 176.123 174.600 -0.236 0.000 1.029 177 S CA 0.810 58.907 58.200 -0.171 0.000 0.978 177 S CB 0.053 63.163 63.200 -0.150 0.000 0.833 177 S HN 0.167 nan 8.310 nan 0.000 0.466 178 K N 1.538 121.735 120.400 -0.338 0.000 2.063 178 K HA 0.022 4.343 4.320 0.003 0.000 0.208 178 K C 1.896 178.291 176.600 -0.342 0.000 1.048 178 K CA 1.067 57.151 56.287 -0.338 0.000 0.928 178 K CB -0.725 31.554 32.500 -0.368 0.000 0.713 178 K HN 0.416 nan 8.250 nan 0.000 0.442 179 I N 0.711 121.103 120.570 -0.296 0.000 2.233 179 I HA -0.217 3.955 4.170 0.003 0.000 0.243 179 I C 2.401 178.344 176.117 -0.291 0.000 1.093 179 I CA 1.027 62.112 61.300 -0.358 0.000 1.380 179 I CB -0.409 37.466 38.000 -0.209 0.000 1.067 179 I HN 0.026 nan 8.210 nan 0.000 0.413 180 A N 0.427 123.105 122.820 -0.237 0.000 1.940 180 A HA -0.279 4.042 4.320 0.003 0.000 0.219 180 A C 2.302 179.750 177.584 -0.227 0.000 1.176 180 A CA 2.002 53.901 52.037 -0.229 0.000 0.631 180 A CB -0.677 18.222 19.000 -0.169 0.000 0.814 180 A HN 0.536 nan 8.150 nan 0.000 0.446 181 E N -1.377 118.707 120.200 -0.194 0.000 2.058 181 E HA -0.268 4.084 4.350 0.003 0.000 0.194 181 E C 1.887 178.435 176.600 -0.087 0.000 0.997 181 E CA 1.697 58.011 56.400 -0.143 0.000 0.801 181 E CB -0.397 29.227 29.700 -0.128 0.000 0.746 181 E HN 0.711 nan 8.360 nan 0.000 0.450 182 Y N 1.015 121.143 120.300 -0.287 0.000 2.114 182 Y HA -0.175 4.377 4.550 0.003 0.000 0.284 182 Y C 2.107 177.915 175.900 -0.154 0.000 1.143 182 Y CA 2.018 59.978 58.100 -0.233 0.000 1.135 182 Y CB -0.475 37.647 38.460 -0.563 0.000 0.980 182 Y HN 0.034 nan 8.280 nan 0.000 0.499 183 M N 0.229 119.524 119.600 -0.509 0.000 2.213 183 M HA -0.224 4.258 4.480 0.003 0.000 0.263 183 M C 1.618 177.771 176.300 -0.246 0.000 1.062 183 M CA 1.601 56.554 55.300 -0.579 0.000 1.105 183 M CB -0.395 31.762 32.600 -0.738 0.000 1.385 183 M HN 0.260 nan 8.290 nan 0.000 0.417 184 N N -0.577 117.972 118.700 -0.252 0.000 2.331 184 N HA -0.132 4.610 4.740 0.003 0.000 0.180 184 N C 1.492 176.943 175.510 -0.098 0.000 1.019 184 N CA 0.964 53.829 53.050 -0.308 0.000 0.881 184 N CB -0.485 37.610 38.487 -0.653 0.000 0.972 184 N HN 0.578 nan 8.380 nan 0.000 0.435 185 H N 0.590 119.574 119.070 -0.143 0.000 2.321 185 H HA 0.023 4.580 4.556 0.003 0.000 0.300 185 H C 1.954 177.279 175.328 -0.005 0.000 1.087 185 H CA 1.008 57.032 56.048 -0.040 0.000 1.319 185 H CB 0.135 29.897 29.762 0.001 0.000 1.379 185 H HN 0.060 nan 8.280 nan 0.000 0.501 186 L N 0.362 121.576 121.223 -0.016 0.000 2.017 186 L HA -0.183 4.159 4.340 0.003 0.000 0.208 186 L C 2.640 179.540 176.870 0.050 0.000 1.073 186 L CA 1.001 55.823 54.840 -0.029 0.000 0.745 186 L CB -0.311 41.698 42.059 -0.082 0.000 0.894 186 L HN 0.370 nan 8.230 nan 0.000 0.432 187 I N -0.011 120.602 120.570 0.072 0.000 2.163 187 I HA -0.306 3.865 4.170 0.003 0.000 0.243 187 I C 2.104 178.294 176.117 0.123 0.000 1.085 187 I CA 1.329 62.665 61.300 0.061 0.000 1.347 187 I CB -0.471 37.575 38.000 0.076 0.000 1.044 187 I HN 0.287 nan 8.210 nan 0.000 0.408 188 D N 0.865 121.360 120.400 0.158 0.000 2.218 188 D HA -0.124 4.517 4.640 0.003 0.000 0.204 188 D C 2.190 178.626 176.300 0.226 0.000 0.976 188 D CA 1.248 55.375 54.000 0.211 0.000 0.853 188 D CB -0.138 40.793 40.800 0.219 0.000 0.939 188 D HN 0.394 nan 8.370 nan 0.000 0.481 189 I N -0.359 120.341 120.570 0.216 0.000 2.546 189 I HA -0.078 4.093 4.170 0.003 0.000 0.255 189 I C 1.716 177.968 176.117 0.225 0.000 1.163 189 I CA 1.144 62.572 61.300 0.214 0.000 1.457 189 I CB 0.145 38.261 38.000 0.194 0.000 1.092 189 I HN 0.151 nan 8.210 nan 0.000 0.434 190 G N -0.131 108.788 108.800 0.199 0.000 2.370 190 G HA2 -0.152 3.809 3.960 0.003 0.000 0.174 190 G HA3 -0.152 3.809 3.960 0.003 0.000 0.174 190 G C 0.234 175.134 174.900 0.001 0.000 1.002 190 G CA -0.385 44.838 45.100 0.205 0.000 0.730 190 G HN 0.020 nan 8.290 nan 0.000 0.497 191 V N 1.290 121.135 119.914 -0.116 0.000 2.788 191 V HA 0.349 4.471 4.120 0.003 0.000 0.307 191 V C 1.692 177.535 176.094 -0.418 0.000 1.069 191 V CA 1.457 63.566 62.300 -0.317 0.000 1.173 191 V CB 1.447 33.043 31.823 -0.378 0.000 0.925 191 V HN 0.899 nan 8.190 nan 0.000 0.492 192 A N 3.020 125.496 122.820 -0.572 0.000 2.252 192 A HA 0.675 4.997 4.320 0.003 0.000 0.213 192 A C 0.885 178.240 177.584 -0.382 0.000 1.188 192 A CA 0.770 52.440 52.037 -0.612 0.000 0.863 192 A CB 0.140 18.831 19.000 -0.515 0.000 0.893 192 A HN 1.318 nan 8.150 nan 0.000 0.495 193 G N -1.866 106.656 108.800 -0.464 0.000 2.340 193 G HA2 0.491 4.452 3.960 0.003 0.000 0.299 193 G HA3 0.491 4.452 3.960 0.003 0.000 0.299 193 G C -1.641 172.876 174.900 -0.638 0.000 1.291 193 G CA -0.666 44.320 45.100 -0.189 0.000 0.841 193 G HN 0.188 nan 8.290 nan 0.000 0.500 194 F N -0.469 119.445 119.950 -0.061 0.000 2.601 194 F HA 0.690 5.219 4.527 0.003 0.000 0.309 194 F C 0.206 175.611 175.800 -0.658 0.000 1.089 194 F CA -0.874 56.983 58.000 -0.239 0.000 0.940 194 F CB 2.556 41.424 39.000 -0.220 0.000 1.273 194 F HN 0.480 nan 8.300 nan 0.000 0.450 195 R N 3.247 123.464 120.500 -0.472 0.000 2.229 195 R HA 0.587 4.928 4.340 0.003 0.000 0.332 195 R C -1.348 174.795 176.300 -0.262 0.000 0.989 195 R CA -0.322 55.290 56.100 -0.814 0.000 0.842 195 R CB 0.509 30.532 30.300 -0.462 0.000 1.119 195 R HN 0.783 nan 8.270 nan 0.000 0.456 196 I N 4.557 124.993 120.570 -0.223 0.000 2.281 196 I HA 0.046 4.218 4.170 0.003 0.000 0.293 196 I C 0.206 176.323 176.117 -0.001 0.000 1.085 196 I CA -0.508 60.744 61.300 -0.079 0.000 1.257 196 I CB 0.805 38.755 38.000 -0.084 0.000 1.430 196 I HN 0.644 nan 8.210 nan 0.000 0.489 197 D N 5.693 126.140 120.400 0.078 0.000 2.472 197 D HA 0.133 4.774 4.640 0.003 0.000 0.237 197 D C 1.046 177.433 176.300 0.145 0.000 1.141 197 D CA 0.663 54.763 54.000 0.166 0.000 0.875 197 D CB 0.765 41.736 40.800 0.284 0.000 1.192 197 D HN 0.776 nan 8.370 nan 0.000 0.450 198 A N 2.692 125.618 122.820 0.177 0.000 2.748 198 A HA -0.268 4.054 4.320 0.003 0.000 0.297 198 A C 1.912 179.556 177.584 0.100 0.000 1.508 198 A CA 1.301 53.470 52.037 0.220 0.000 0.799 198 A CB -2.041 17.176 19.000 0.362 0.000 1.011 198 A HN 0.476 nan 8.150 nan 0.000 0.500 199 S N -0.609 115.069 115.700 -0.036 0.000 2.402 199 S HA -0.215 4.257 4.470 0.003 0.000 0.233 199 S C 1.811 176.228 174.600 -0.304 0.000 1.030 199 S CA 1.693 59.788 58.200 -0.175 0.000 1.003 199 S CB -0.175 62.824 63.200 -0.335 0.000 0.813 199 S HN 0.875 nan 8.310 nan 0.000 0.477 200 K N 0.573 120.758 120.400 -0.358 0.000 2.280 200 K HA -0.117 4.204 4.320 0.003 0.000 0.202 200 K C 0.974 177.323 176.600 -0.418 0.000 1.047 200 K CA 1.071 57.120 56.287 -0.398 0.000 0.942 200 K CB -0.086 32.139 32.500 -0.459 0.000 0.739 200 K HN 0.465 nan 8.250 nan 0.000 0.457 201 H N -0.386 118.646 119.070 -0.063 0.000 2.524 201 H HA 0.195 4.753 4.556 0.003 0.000 0.280 201 H C -0.095 175.171 175.328 -0.104 0.000 1.018 201 H CA 0.314 56.303 56.048 -0.098 0.000 1.165 201 H CB 0.035 29.772 29.762 -0.041 0.000 1.411 201 H HN 0.169 nan 8.280 nan 0.000 0.569 202 M N -0.280 119.317 119.600 -0.005 0.000 2.457 202 M HA 0.192 4.673 4.480 0.003 0.000 0.300 202 M C -1.042 175.276 176.300 0.030 0.000 1.141 202 M CA -0.854 54.463 55.300 0.028 0.000 0.901 202 M CB 2.445 35.114 32.600 0.115 0.000 1.687 202 M HN -0.004 nan 8.290 nan 0.000 0.449 203 W N 2.440 123.785 121.300 0.075 0.000 2.210 203 W HA 0.208 4.869 4.660 0.002 0.000 0.330 203 W C -1.740 174.769 176.519 -0.016 0.000 1.334 203 W CA -0.844 56.509 57.345 0.013 0.000 1.227 203 W CB -0.247 29.206 29.460 -0.011 0.000 1.178 203 W HN 0.483 nan 8.180 nan 0.000 0.560 204 P HA -0.181 nan 4.420 nan 0.000 0.218 204 P C 1.595 178.910 177.300 0.026 0.000 1.146 204 P CA 2.134 65.159 63.100 -0.124 0.000 0.813 204 P CB 0.162 31.622 31.700 -0.400 0.000 0.778 205 G N -0.811 108.039 108.800 0.083 0.000 2.430 205 G HA2 -0.160 3.802 3.960 0.003 0.000 0.216 205 G HA3 -0.160 3.802 3.960 0.003 0.000 0.216 205 G C 1.185 176.121 174.900 0.060 0.000 1.146 205 G CA 0.429 45.558 45.100 0.048 0.000 0.793 205 G HN 0.161 nan 8.290 nan 0.000 0.537 206 D N 0.867 121.339 120.400 0.121 0.000 2.117 206 D HA -0.044 4.598 4.640 0.003 0.000 0.198 206 D C 2.578 178.913 176.300 0.059 0.000 0.982 206 D CA 0.348 54.404 54.000 0.094 0.000 0.828 206 D CB -0.125 40.768 40.800 0.156 0.000 0.967 206 D HN 0.333 nan 8.370 nan 0.000 0.464 207 I N 1.065 121.684 120.570 0.081 0.000 2.163 207 I HA -0.276 3.895 4.170 0.003 0.000 0.243 207 I C 2.531 178.655 176.117 0.012 0.000 1.085 207 I CA 1.119 62.448 61.300 0.048 0.000 1.347 207 I CB -0.299 37.762 38.000 0.102 0.000 1.044 207 I HN -0.017 nan 8.210 nan 0.000 0.408 208 K N 1.645 122.060 120.400 0.026 0.000 2.020 208 K HA -0.247 4.074 4.320 0.003 0.000 0.212 208 K C 2.199 178.793 176.600 -0.009 0.000 1.050 208 K CA 2.005 58.297 56.287 0.008 0.000 0.929 208 K CB -0.260 32.249 32.500 0.015 0.000 0.714 208 K HN 0.305 nan 8.250 nan 0.000 0.443 209 A N 1.423 124.240 122.820 -0.005 0.000 1.986 209 A HA -0.167 4.154 4.320 0.003 0.000 0.220 209 A C 2.189 179.754 177.584 -0.032 0.000 1.171 209 A CA 1.660 53.689 52.037 -0.014 0.000 0.640 209 A CB -0.528 18.466 19.000 -0.009 0.000 0.811 209 A HN 0.411 nan 8.150 nan 0.000 0.451 210 I N -0.600 119.944 120.570 -0.043 0.000 2.233 210 I HA -0.217 3.955 4.170 0.003 0.000 0.243 210 I C 2.260 178.317 176.117 -0.101 0.000 1.093 210 I CA 1.027 62.278 61.300 -0.082 0.000 1.380 210 I CB -0.351 37.589 38.000 -0.100 0.000 1.067 210 I HN 0.278 nan 8.210 nan 0.000 0.413 211 L N 0.304 121.474 121.223 -0.089 0.000 2.131 211 L HA -0.224 4.118 4.340 0.003 0.000 0.210 211 L C 1.934 178.770 176.870 -0.055 0.000 1.092 211 L CA 1.051 55.837 54.840 -0.089 0.000 0.759 211 L CB -0.779 41.239 42.059 -0.069 0.000 0.903 211 L HN 0.279 nan 8.230 nan 0.000 0.435 212 D N 0.600 120.978 120.400 -0.037 0.000 2.263 212 D HA -0.146 4.496 4.640 0.003 0.000 0.208 212 D C 1.811 178.103 176.300 -0.013 0.000 0.971 212 D CA 1.134 55.123 54.000 -0.018 0.000 0.867 212 D CB 0.011 40.805 40.800 -0.011 0.000 0.929 212 D HN 0.407 nan 8.370 nan 0.000 0.492 213 K N -0.082 120.299 120.400 -0.032 0.000 2.404 213 K HA 0.155 4.477 4.320 0.003 0.000 0.194 213 K C 0.692 177.284 176.600 -0.014 0.000 1.023 213 K CA -0.073 56.201 56.287 -0.022 0.000 1.094 213 K CB 0.617 33.087 32.500 -0.051 0.000 0.841 213 K HN 0.081 nan 8.250 nan 0.000 0.523 214 L N 1.241 122.445 121.223 -0.032 0.000 2.395 214 L HA 0.169 4.510 4.340 0.003 0.000 0.269 214 L C 0.676 177.610 176.870 0.106 0.000 1.133 214 L CA -0.494 54.326 54.840 -0.034 0.000 0.812 214 L CB 0.412 42.433 42.059 -0.064 0.000 1.125 214 L HN 0.182 nan 8.230 nan 0.000 0.452 215 H N 0.585 119.653 119.070 -0.004 0.000 2.597 215 H HA 0.149 4.707 4.556 0.003 0.000 0.370 215 H C -0.305 175.028 175.328 0.008 0.000 1.281 215 H CA -0.728 55.324 56.048 0.007 0.000 1.422 215 H CB 0.673 30.447 29.762 0.020 0.000 1.524 215 H HN 0.592 nan 8.280 nan 0.000 0.607 216 N N 0.184 118.968 118.700 0.140 0.000 2.445 216 N HA 0.121 4.862 4.740 0.003 0.000 0.264 216 N C -0.257 175.298 175.510 0.076 0.000 1.227 216 N CA -0.649 52.444 53.050 0.072 0.000 0.963 216 N CB 0.880 39.397 38.487 0.051 0.000 1.188 216 N HN 0.186 nan 8.380 nan 0.000 0.491 217 L N 1.043 122.267 121.223 0.000 0.000 2.479 217 L HA -0.011 4.331 4.340 0.003 0.000 0.270 217 L C 1.131 178.118 176.870 0.195 0.000 1.236 217 L CA -0.154 54.660 54.840 -0.042 0.000 0.823 217 L CB 0.026 41.776 42.059 -0.514 0.000 1.098 217 L HN 0.616 nan 8.230 nan 0.000 0.500 218 N N 1.044 119.955 118.700 0.352 0.000 2.414 218 N HA -0.095 4.647 4.740 0.003 0.000 0.268 218 N C 0.925 176.643 175.510 0.345 0.000 1.286 218 N CA 0.266 53.535 53.050 0.365 0.000 0.896 218 N CB 0.831 39.606 38.487 0.480 0.000 1.093 218 N HN 0.653 nan 8.380 nan 0.000 0.480 219 S N 2.759 118.554 115.700 0.158 0.000 2.595 219 S HA -0.020 4.451 4.470 0.003 0.000 0.235 219 S C 1.098 175.685 174.600 -0.023 0.000 0.974 219 S CA 0.209 58.462 58.200 0.088 0.000 0.942 219 S CB 0.013 63.236 63.200 0.038 0.000 0.766 219 S HN 0.554 nan 8.310 nan 0.000 0.536 220 N N 0.071 118.688 118.700 -0.138 0.000 2.395 220 N HA 0.084 4.825 4.740 0.003 0.000 0.175 220 N C 0.684 175.926 175.510 -0.446 0.000 1.029 220 N CA 0.820 53.630 53.050 -0.402 0.000 0.897 220 N CB 0.005 38.028 38.487 -0.774 0.000 0.991 220 N HN 0.598 nan 8.380 nan 0.000 0.441 221 W N -0.368 120.826 121.300 -0.177 0.000 2.968 221 W HA 0.296 4.958 4.660 0.003 0.000 0.253 221 W C -0.163 176.003 176.519 -0.588 0.000 1.150 221 W CA -0.181 56.889 57.345 -0.459 0.000 1.463 221 W CB -0.043 28.959 29.460 -0.763 0.000 0.906 221 W HN -0.183 nan 8.180 nan 0.000 0.650 222 F N 1.131 121.201 119.950 0.200 0.000 2.480 222 F HA 0.457 4.986 4.527 0.003 0.000 0.329 222 F C -1.914 173.925 175.800 0.064 0.000 1.091 222 F CA -2.731 55.336 58.000 0.112 0.000 0.972 222 F CB -0.058 39.000 39.000 0.097 0.000 1.150 222 F HN -0.477 nan 8.300 nan 0.000 0.467 223 P HA 0.012 nan 4.420 nan 0.000 0.269 223 P C -0.630 176.742 177.300 0.119 0.000 1.217 223 P CA -0.182 62.994 63.100 0.126 0.000 0.783 223 P CB 0.523 32.285 31.700 0.103 0.000 0.898 224 E N 0.561 120.806 120.200 0.075 0.000 2.413 224 E HA 0.303 4.655 4.350 0.003 0.000 0.263 224 E C 1.417 178.051 176.600 0.056 0.000 1.015 224 E CA 1.833 58.269 56.400 0.059 0.000 0.916 224 E CB -0.398 29.324 29.700 0.036 0.000 0.947 224 E HN 0.670 nan 8.360 nan 0.000 0.440 225 G N 2.404 111.234 108.800 0.049 0.000 2.217 225 G HA2 -0.292 3.670 3.960 0.003 0.000 0.246 225 G HA3 -0.292 3.670 3.960 0.003 0.000 0.246 225 G C 0.244 175.169 174.900 0.043 0.000 0.990 225 G CA 0.189 45.314 45.100 0.042 0.000 0.627 225 G HN 0.539 nan 8.290 nan 0.000 0.522 226 S N 1.204 116.936 115.700 0.055 0.000 2.544 226 S HA 0.430 4.902 4.470 0.003 0.000 0.290 226 S C 0.421 175.013 174.600 -0.013 0.000 1.276 226 S CA 0.503 58.721 58.200 0.030 0.000 1.075 226 S CB 0.968 64.203 63.200 0.058 0.000 0.849 226 S HN 0.556 nan 8.310 nan 0.000 0.494 227 K N 3.788 124.175 120.400 -0.020 0.000 2.208 227 K HA 0.475 4.797 4.320 0.003 0.000 0.247 227 K C -2.588 173.989 176.600 -0.039 0.000 0.953 227 K CA -2.201 54.074 56.287 -0.019 0.000 0.837 227 K CB 0.647 33.144 32.500 -0.005 0.000 1.131 227 K HN 0.281 nan 8.250 nan 0.000 0.431 228 P HA -0.081 nan 4.420 nan 0.000 0.268 228 P C -0.701 176.667 177.300 0.113 0.000 1.204 228 P CA -0.162 62.947 63.100 0.014 0.000 0.768 228 P CB 0.357 32.150 31.700 0.154 0.000 0.842 229 F N 4.872 124.804 119.950 -0.030 0.000 2.529 229 F HA 0.230 4.759 4.527 0.003 0.000 0.365 229 F C -0.169 175.661 175.800 0.050 0.000 1.102 229 F CA -0.636 57.364 58.000 -0.000 0.000 1.271 229 F CB -0.024 39.007 39.000 0.052 0.000 1.120 229 F HN 0.130 nan 8.300 nan 0.000 0.579 230 I N 8.432 128.797 120.570 -0.341 0.000 2.439 230 I HA 0.181 4.353 4.170 0.003 0.000 0.285 230 I C -1.324 174.519 176.117 -0.455 0.000 1.021 230 I CA -0.719 60.367 61.300 -0.358 0.000 1.091 230 I CB 1.156 39.059 38.000 -0.162 0.000 1.242 230 I HN 0.581 nan 8.210 nan 0.000 0.439 231 Y N 3.483 123.461 120.300 -0.537 0.000 2.327 231 Y HA 0.686 5.238 4.550 0.003 0.000 0.325 231 Y C -0.554 175.255 175.900 -0.152 0.000 0.999 231 Y CA -1.162 56.717 58.100 -0.367 0.000 1.195 231 Y CB 0.751 38.933 38.460 -0.465 0.000 1.132 231 Y HN 0.489 nan 8.280 nan 0.000 0.455 232 Q N 2.695 122.505 119.800 0.016 0.000 2.267 232 Q HA 0.176 4.518 4.340 0.003 0.000 0.255 232 Q C -0.466 175.553 176.000 0.031 0.000 0.923 232 Q CA -0.628 55.160 55.803 -0.024 0.000 0.925 232 Q CB 1.753 30.466 28.738 -0.042 0.000 1.195 232 Q HN 0.715 nan 8.270 nan 0.000 0.417 233 E N 3.019 123.238 120.200 0.031 0.000 2.104 233 E HA 0.179 4.531 4.350 0.003 0.000 0.278 233 E C -1.362 175.255 176.600 0.030 0.000 1.127 233 E CA -0.193 56.290 56.400 0.138 0.000 0.897 233 E CB 0.454 30.252 29.700 0.164 0.000 1.043 233 E HN 0.328 nan 8.360 nan 0.000 0.410 234 V N 7.100 127.064 119.914 0.083 0.000 2.482 234 V HA 0.301 4.422 4.120 0.003 0.000 0.295 234 V C 0.002 176.118 176.094 0.036 0.000 1.026 234 V CA -0.680 61.578 62.300 -0.071 0.000 0.856 234 V CB 1.664 33.359 31.823 -0.214 0.000 1.001 234 V HN 0.611 nan 8.190 nan 0.000 0.424 235 I N 4.211 124.676 120.570 -0.176 0.000 2.281 235 I HA 0.357 4.529 4.170 0.003 0.000 0.293 235 I C -0.542 175.511 176.117 -0.107 0.000 1.085 235 I CA 0.190 61.300 61.300 -0.316 0.000 1.257 235 I CB 0.735 38.385 38.000 -0.582 0.000 1.430 235 I HN 0.595 nan 8.210 nan 0.000 0.489 236 D N 7.431 127.844 120.400 0.021 0.000 2.421 236 D HA 0.307 4.948 4.640 0.003 0.000 0.254 236 D C -0.009 176.332 176.300 0.069 0.000 1.238 236 D CA -0.383 53.638 54.000 0.035 0.000 0.919 236 D CB 1.167 41.998 40.800 0.053 0.000 1.152 236 D HN 0.389 nan 8.370 nan 0.000 0.552 237 L N 2.969 124.218 121.223 0.044 0.000 2.741 237 L HA 0.523 4.864 4.340 0.003 0.000 0.237 237 L C 1.082 177.987 176.870 0.058 0.000 1.178 237 L CA -0.051 54.829 54.840 0.067 0.000 0.973 237 L CB -0.349 41.742 42.059 0.054 0.000 1.255 237 L HN 0.656 nan 8.230 nan 0.000 0.498 238 G N -0.621 108.208 108.800 0.048 0.000 2.699 238 G HA2 0.140 4.102 3.960 0.003 0.000 0.686 238 G HA3 0.140 4.102 3.960 0.003 0.000 0.686 238 G C 0.521 175.435 174.900 0.024 0.000 1.301 238 G CA -0.412 44.712 45.100 0.040 0.000 0.816 238 G HN 0.490 nan 8.290 nan 0.000 0.595 239 G N -0.692 108.121 108.800 0.021 0.000 2.225 239 G HA2 -0.180 3.782 3.960 0.003 0.000 0.254 239 G HA3 -0.180 3.782 3.960 0.003 0.000 0.254 239 G C 0.297 175.208 174.900 0.020 0.000 0.988 239 G CA 1.461 46.570 45.100 0.016 0.000 0.625 239 G HN 1.194 nan 8.290 nan 0.000 0.527 240 E N 0.674 120.888 120.200 0.024 0.000 2.222 240 E HA 0.421 4.773 4.350 0.003 0.000 0.272 240 E C -1.191 175.426 176.600 0.029 0.000 0.982 240 E CA -1.588 54.833 56.400 0.035 0.000 0.842 240 E CB 1.829 31.556 29.700 0.045 0.000 1.144 240 E HN 0.101 nan 8.360 nan 0.000 0.397 241 P HA -0.044 nan 4.420 nan 0.000 0.223 241 P C 0.212 177.520 177.300 0.013 0.000 1.151 241 P CA 0.996 64.107 63.100 0.019 0.000 0.787 241 P CB 0.432 32.143 31.700 0.017 0.000 0.788 242 I N 0.733 121.312 120.570 0.014 0.000 2.365 242 I HA 0.196 4.368 4.170 0.003 0.000 0.291 242 I C 0.670 176.809 176.117 0.036 0.000 1.004 242 I CA -0.530 60.783 61.300 0.021 0.000 1.311 242 I CB 0.884 38.891 38.000 0.010 0.000 1.401 242 I HN -0.268 nan 8.210 nan 0.000 0.491 243 K N 3.868 124.291 120.400 0.038 0.000 2.328 243 K HA 0.397 4.719 4.320 0.003 0.000 0.246 243 K C 0.556 177.179 176.600 0.038 0.000 0.955 243 K CA -0.690 55.608 56.287 0.019 0.000 0.817 243 K CB 1.838 34.322 32.500 -0.027 0.000 1.208 243 K HN 0.420 nan 8.250 nan 0.000 0.432 244 S N 0.658 116.368 115.700 0.015 0.000 2.383 244 S HA -0.168 4.304 4.470 0.003 0.000 0.229 244 S C 1.750 176.189 174.600 -0.267 0.000 1.030 244 S CA 2.002 60.215 58.200 0.020 0.000 1.002 244 S CB -0.158 63.103 63.200 0.101 0.000 0.829 244 S HN 0.768 nan 8.310 nan 0.000 0.467 245 S N 1.846 117.175 115.700 -0.619 0.000 2.442 245 S HA -0.147 4.325 4.470 0.003 0.000 0.236 245 S C 1.122 175.296 174.600 -0.710 0.000 1.007 245 S CA 1.090 58.443 58.200 -1.412 0.000 0.965 245 S CB -0.447 62.311 63.200 -0.736 0.000 0.773 245 S HN 0.355 nan 8.310 nan 0.000 0.504 246 D N 0.568 120.786 120.400 -0.303 0.000 2.309 246 D HA -0.044 4.598 4.640 0.003 0.000 0.212 246 D C 0.511 176.555 176.300 -0.426 0.000 0.968 246 D CA 0.972 54.793 54.000 -0.298 0.000 0.882 246 D CB -0.230 40.387 40.800 -0.306 0.000 0.918 246 D HN 0.653 nan 8.370 nan 0.000 0.503 247 Y N -1.315 118.915 120.300 -0.116 0.000 2.481 247 Y HA 0.142 4.693 4.550 0.003 0.000 0.247 247 Y C 1.387 177.422 175.900 0.224 0.000 1.151 247 Y CA -0.538 57.589 58.100 0.046 0.000 1.238 247 Y CB -0.055 38.439 38.460 0.057 0.000 1.179 247 Y HN -0.185 nan 8.280 nan 0.000 0.524 248 F N 0.189 120.265 119.950 0.209 0.000 2.307 248 F HA -0.115 4.414 4.527 0.003 0.000 0.301 248 F C 2.269 178.230 175.800 0.269 0.000 1.076 248 F CA 1.051 59.181 58.000 0.217 0.000 1.383 248 F CB -1.247 37.835 39.000 0.136 0.000 1.055 248 F HN 0.143 nan 8.300 nan 0.000 0.526 249 G N -0.427 108.591 108.800 0.364 0.000 2.443 249 G HA2 -0.210 3.751 3.960 0.003 0.000 0.219 249 G HA3 -0.210 3.751 3.960 0.003 0.000 0.219 249 G C 1.548 176.584 174.900 0.228 0.000 1.131 249 G CA 0.522 45.789 45.100 0.280 0.000 0.775 249 G HN 0.281 nan 8.290 nan 0.000 0.547 250 N N 0.548 119.364 118.700 0.193 0.000 2.392 250 N HA 0.234 4.975 4.740 0.003 0.000 0.177 250 N C 1.132 176.620 175.510 -0.036 0.000 1.066 250 N CA 0.965 54.060 53.050 0.075 0.000 0.895 250 N CB 1.117 39.668 38.487 0.106 0.000 0.988 250 N HN 0.468 nan 8.380 nan 0.000 0.457 251 G N -0.068 108.786 108.800 0.089 0.000 2.332 251 G HA2 0.024 3.986 3.960 0.003 0.000 0.265 251 G HA3 0.024 3.986 3.960 0.003 0.000 0.265 251 G C -1.275 173.805 174.900 0.301 0.000 1.329 251 G CA -0.961 44.129 45.100 -0.017 0.000 0.949 251 G HN 0.008 nan 8.290 nan 0.000 0.476 252 R N -1.078 119.543 120.500 0.202 0.000 2.707 252 R HA 0.559 4.900 4.340 0.003 0.000 0.270 252 R C -0.415 176.012 176.300 0.211 0.000 1.083 252 R CA -0.157 56.064 56.100 0.202 0.000 1.182 252 R CB 0.963 31.340 30.300 0.128 0.000 1.084 252 R HN 0.382 nan 8.270 nan 0.000 0.528 253 V N 0.405 120.469 119.914 0.250 0.000 2.789 253 V HA 0.188 4.309 4.120 0.003 0.000 0.311 253 V C 0.014 176.243 176.094 0.225 0.000 1.073 253 V CA -1.091 61.361 62.300 0.254 0.000 0.921 253 V CB 2.079 34.109 31.823 0.345 0.000 1.009 253 V HN 0.964 nan 8.190 nan 0.000 0.426 254 T N 0.159 114.860 114.554 0.244 0.000 2.902 254 T HA 0.264 4.616 4.350 0.003 0.000 0.301 254 T C -0.102 174.731 174.700 0.223 0.000 1.012 254 T CA -0.182 62.079 62.100 0.268 0.000 1.151 254 T CB 0.824 69.918 68.868 0.377 0.000 0.946 254 T HN 0.710 nan 8.240 nan 0.000 0.542 255 E N 2.249 122.462 120.200 0.022 0.000 2.079 255 E HA 0.316 4.668 4.350 0.003 0.000 0.252 255 E C -0.408 176.022 176.600 -0.283 0.000 0.992 255 E CA -1.016 55.344 56.400 -0.067 0.000 0.829 255 E CB -0.623 29.008 29.700 -0.115 0.000 1.158 255 E HN 0.662 nan 8.360 nan 0.000 0.435 256 F N 2.196 122.104 119.950 -0.070 0.000 2.699 256 F HA 0.032 4.561 4.527 0.003 0.000 0.298 256 F C 1.668 177.384 175.800 -0.140 0.000 1.154 256 F CA 0.679 58.634 58.000 -0.074 0.000 1.457 256 F CB 0.159 39.205 39.000 0.077 0.000 1.106 256 F HN 0.360 nan 8.300 nan 0.000 0.585 257 K N -1.077 119.275 120.400 -0.080 0.000 2.155 257 K HA -0.185 4.137 4.320 0.003 0.000 0.203 257 K C 1.777 178.138 176.600 -0.399 0.000 1.052 257 K CA 1.006 57.209 56.287 -0.139 0.000 0.948 257 K CB -0.384 32.061 32.500 -0.092 0.000 0.728 257 K HN 0.214 nan 8.250 nan 0.000 0.448 258 Y N 1.478 121.234 120.300 -0.906 0.000 2.030 258 Y HA -0.281 4.270 4.550 0.003 0.000 0.274 258 Y C 2.403 178.129 175.900 -0.289 0.000 1.153 258 Y CA 2.105 59.694 58.100 -0.851 0.000 1.115 258 Y CB -0.777 37.208 38.460 -0.791 0.000 0.969 258 Y HN 0.071 nan 8.280 nan 0.000 0.488 259 G N -0.856 107.885 108.800 -0.098 0.000 2.418 259 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 259 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 259 G C 1.797 176.700 174.900 0.005 0.000 1.158 259 G CA 0.980 46.064 45.100 -0.028 0.000 0.771 259 G HN 0.633 nan 8.290 nan 0.000 0.545 260 A N 0.708 123.548 122.820 0.032 0.000 1.883 260 A HA -0.022 4.299 4.320 0.003 0.000 0.217 260 A C 2.401 180.039 177.584 0.091 0.000 1.186 260 A CA 2.004 54.093 52.037 0.086 0.000 0.624 260 A CB -0.285 18.788 19.000 0.122 0.000 0.822 260 A HN 0.209 nan 8.150 nan 0.000 0.444 261 K N -0.779 119.698 120.400 0.128 0.000 2.062 261 K HA -0.025 4.296 4.320 0.003 0.000 0.205 261 K C 1.904 178.509 176.600 0.009 0.000 1.051 261 K CA 1.033 57.449 56.287 0.215 0.000 0.941 261 K CB -0.904 31.879 32.500 0.472 0.000 0.719 261 K HN 0.417 nan 8.250 nan 0.000 0.440 262 L N 0.948 122.104 121.223 -0.111 0.000 2.046 262 L HA -0.071 4.270 4.340 0.003 0.000 0.208 262 L C 2.055 178.721 176.870 -0.341 0.000 1.077 262 L CA 2.164 56.726 54.840 -0.464 0.000 0.747 262 L CB -1.105 40.653 42.059 -0.501 0.000 0.896 262 L HN 0.237 nan 8.230 nan 0.000 0.432 263 G N -2.080 106.605 108.800 -0.191 0.000 2.418 263 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 263 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 263 G C 1.441 176.178 174.900 -0.271 0.000 1.158 263 G CA 1.149 46.128 45.100 -0.202 0.000 0.771 263 G HN 0.426 nan 8.290 nan 0.000 0.545 264 T N 0.795 115.267 114.554 -0.137 0.000 2.788 264 T HA -0.099 4.253 4.350 0.003 0.000 0.268 264 T C 2.522 177.156 174.700 -0.109 0.000 1.044 264 T CA 1.194 63.259 62.100 -0.058 0.000 1.139 264 T CB -0.208 68.742 68.868 0.136 0.000 0.867 264 T HN 0.064 nan 8.240 nan 0.000 0.454 265 V N 1.706 121.533 119.914 -0.145 0.000 2.270 265 V HA -0.106 4.016 4.120 0.003 0.000 0.245 265 V C 2.476 178.388 176.094 -0.304 0.000 1.043 265 V CA 1.181 63.361 62.300 -0.199 0.000 1.014 265 V CB -0.484 31.141 31.823 -0.330 0.000 0.645 265 V HN 0.410 nan 8.190 nan 0.000 0.447 266 I N 0.084 120.423 120.570 -0.385 0.000 2.361 266 I HA -0.169 4.003 4.170 0.003 0.000 0.251 266 I C 2.447 178.362 176.117 -0.335 0.000 1.133 266 I CA 1.570 62.645 61.300 -0.375 0.000 1.413 266 I CB -1.163 36.611 38.000 -0.377 0.000 1.073 266 I HN 0.330 nan 8.210 nan 0.000 0.424 267 R N 0.804 121.041 120.500 -0.438 0.000 2.299 267 R HA 0.016 4.358 4.340 0.003 0.000 0.197 267 R C 0.319 176.385 176.300 -0.389 0.000 0.971 267 R CA -0.022 55.719 56.100 -0.598 0.000 1.030 267 R CB 0.034 29.523 30.300 -1.351 0.000 0.932 267 R HN 0.214 nan 8.270 nan 0.000 0.477 268 K N -0.309 119.952 120.400 -0.231 0.000 3.096 268 K HA -0.173 4.149 4.320 0.003 0.000 0.266 268 K C -0.947 175.759 176.600 0.177 0.000 1.043 268 K CA 0.399 56.655 56.287 -0.052 0.000 0.758 268 K CB -0.868 31.603 32.500 -0.049 0.000 1.260 268 K HN 0.142 nan 8.250 nan 0.000 0.481 269 W N 0.508 121.794 121.300 -0.024 0.000 2.390 269 W HA 0.326 4.987 4.660 0.003 0.000 0.362 269 W C 1.386 177.915 176.519 0.016 0.000 1.206 269 W CA -1.181 56.162 57.345 -0.004 0.000 1.355 269 W CB -0.071 29.390 29.460 0.002 0.000 1.278 269 W HN 0.276 nan 8.180 nan 0.000 0.653 270 N N 0.064 118.909 118.700 0.241 0.000 2.696 270 N HA -0.277 4.465 4.740 0.003 0.000 0.249 270 N C 0.966 176.557 175.510 0.135 0.000 1.090 270 N CA 0.873 54.011 53.050 0.147 0.000 0.716 270 N CB -0.779 37.805 38.487 0.161 0.000 1.020 270 N HN 0.902 nan 8.380 nan 0.000 0.548 271 G N -1.071 107.805 108.800 0.127 0.000 2.184 271 G HA2 -0.313 3.649 3.960 0.003 0.000 0.264 271 G HA3 -0.313 3.649 3.960 0.003 0.000 0.264 271 G C -0.053 174.934 174.900 0.144 0.000 0.975 271 G CA 0.716 45.888 45.100 0.119 0.000 0.642 271 G HN 0.527 nan 8.290 nan 0.000 0.536 272 E N 0.851 121.140 120.200 0.149 0.000 2.404 272 E HA 0.483 4.834 4.350 0.003 0.000 0.261 272 E C 0.696 177.205 176.600 -0.151 0.000 1.074 272 E CA 0.561 57.040 56.400 0.131 0.000 0.917 272 E CB 0.812 30.622 29.700 0.184 0.000 0.965 272 E HN 0.812 nan 8.360 nan 0.000 0.433 273 K N 0.155 120.290 120.400 -0.442 0.000 2.546 273 K HA 0.358 4.680 4.320 0.003 0.000 0.264 273 K C 0.606 176.965 176.600 -0.402 0.000 0.937 273 K CA -0.744 55.258 56.287 -0.476 0.000 0.833 273 K CB 0.992 33.138 32.500 -0.591 0.000 1.378 273 K HN 0.158 nan 8.250 nan 0.000 0.432 274 M N 1.110 120.527 119.600 -0.305 0.000 2.267 274 M HA -0.186 4.295 4.480 0.003 0.000 0.263 274 M C 1.776 178.075 176.300 -0.002 0.000 1.063 274 M CA 2.201 57.350 55.300 -0.252 0.000 1.090 274 M CB -0.451 31.975 32.600 -0.291 0.000 1.392 274 M HN 0.885 nan 8.290 nan 0.000 0.422 275 S N -0.325 115.372 115.700 -0.006 0.000 2.442 275 S HA -0.157 4.315 4.470 0.003 0.000 0.236 275 S C 1.509 176.355 174.600 0.411 0.000 1.007 275 S CA 0.842 59.196 58.200 0.257 0.000 0.965 275 S CB -0.691 62.576 63.200 0.112 0.000 0.773 275 S HN 0.441 nan 8.310 nan 0.000 0.504 276 Y N 1.636 122.036 120.300 0.168 0.000 2.509 276 Y HA 0.305 4.857 4.550 0.003 0.000 0.293 276 Y C 1.818 177.889 175.900 0.286 0.000 1.133 276 Y CA -0.735 57.477 58.100 0.187 0.000 1.283 276 Y CB -0.881 37.712 38.460 0.221 0.000 1.001 276 Y HN 0.290 nan 8.280 nan 0.000 0.555 277 L N 0.657 122.045 121.223 0.275 0.000 2.622 277 L HA -0.141 4.201 4.340 0.003 0.000 0.233 277 L C 2.042 178.789 176.870 -0.206 0.000 1.156 277 L CA 0.641 55.475 54.840 -0.009 0.000 0.866 277 L CB -0.459 41.355 42.059 -0.408 0.000 0.980 277 L HN 0.254 nan 8.230 nan 0.000 0.448 278 K N 0.388 120.463 120.400 -0.543 0.000 2.209 278 K HA -0.142 4.180 4.320 0.003 0.000 0.204 278 K C 1.193 177.508 176.600 -0.474 0.000 1.048 278 K CA 1.479 57.059 56.287 -1.179 0.000 0.940 278 K CB -0.324 31.406 32.500 -1.283 0.000 0.729 278 K HN 0.362 nan 8.250 nan 0.000 0.451 279 N N 0.506 119.120 118.700 -0.143 0.000 2.275 279 N HA -0.068 4.674 4.740 0.003 0.000 0.236 279 N C -0.691 174.847 175.510 0.048 0.000 1.154 279 N CA -0.641 52.373 53.050 -0.061 0.000 0.866 279 N CB -0.301 38.161 38.487 -0.041 0.000 1.093 279 N HN 0.347 nan 8.380 nan 0.000 0.515 280 W N 1.640 122.736 121.300 -0.341 0.000 2.409 280 W HA 0.242 4.904 4.660 0.003 0.000 0.338 280 W C 0.463 176.604 176.519 -0.631 0.000 1.273 280 W CA 2.109 59.011 57.345 -0.739 0.000 1.299 280 W CB 0.335 29.280 29.460 -0.858 0.000 1.192 280 W HN 0.444 nan 8.180 nan 0.000 0.565 281 G N 4.095 112.152 108.800 -1.239 0.000 2.250 281 G HA2 -0.268 3.693 3.960 0.003 0.000 0.189 281 G HA3 -0.268 3.693 3.960 0.003 0.000 0.189 281 G C 0.283 174.759 174.900 -0.706 0.000 1.298 281 G CA 0.042 44.510 45.100 -1.053 0.000 1.246 281 G HN 0.447 nan 8.290 nan 0.000 0.513 282 E N 0.568 120.641 120.200 -0.210 0.000 2.160 282 E HA 0.044 4.396 4.350 0.003 0.000 0.195 282 E C 2.504 178.988 176.600 -0.194 0.000 0.991 282 E CA 1.701 58.046 56.400 -0.092 0.000 0.810 282 E CB -0.529 29.193 29.700 0.037 0.000 0.742 282 E HN 0.796 nan 8.360 nan 0.000 0.466 283 G N -0.649 108.039 108.800 -0.187 0.000 2.527 283 G HA2 -0.224 3.738 3.960 0.003 0.000 0.219 283 G HA3 -0.224 3.738 3.960 0.003 0.000 0.219 283 G C 0.491 175.247 174.900 -0.241 0.000 1.117 283 G CA 0.378 45.380 45.100 -0.162 0.000 0.759 283 G HN 0.269 nan 8.290 nan 0.000 0.556 284 W N -0.581 120.283 121.300 -0.726 0.000 3.132 284 W HA 0.446 5.107 4.660 0.003 0.000 0.364 284 W C 1.596 177.641 176.519 -0.790 0.000 1.129 284 W CA -0.077 56.737 57.345 -0.885 0.000 1.815 284 W CB 0.459 29.038 29.460 -1.468 0.000 1.099 284 W HN 0.276 nan 8.180 nan 0.000 0.605 285 G N -0.724 107.867 108.800 -0.348 0.000 2.176 285 G HA2 -0.272 3.690 3.960 0.003 0.000 0.232 285 G HA3 -0.272 3.690 3.960 0.003 0.000 0.232 285 G C 0.061 175.024 174.900 0.106 0.000 0.986 285 G CA -0.523 44.515 45.100 -0.104 0.000 0.643 285 G HN -0.029 nan 8.290 nan 0.000 0.522 286 F N 1.768 121.675 119.950 -0.071 0.000 2.403 286 F HA 0.672 5.201 4.527 0.003 0.000 0.320 286 F C 1.589 177.451 175.800 0.104 0.000 1.176 286 F CA -1.284 56.691 58.000 -0.041 0.000 1.206 286 F CB 0.230 39.062 39.000 -0.280 0.000 1.235 286 F HN 0.328 nan 8.300 nan 0.000 0.565 287 M N 1.029 120.878 119.600 0.414 0.000 2.113 287 M HA 0.386 4.868 4.480 0.003 0.000 0.288 287 M C -2.541 173.942 176.300 0.305 0.000 1.225 287 M CA -1.416 54.111 55.300 0.377 0.000 1.148 287 M CB -0.562 32.317 32.600 0.466 0.000 1.388 287 M HN 0.159 nan 8.290 nan 0.000 0.469 288 P HA 0.006 nan 4.420 nan 0.000 0.265 288 P C 0.238 177.466 177.300 -0.121 0.000 1.193 288 P CA 0.168 63.267 63.100 -0.001 0.000 0.765 288 P CB 0.818 32.426 31.700 -0.152 0.000 0.823 289 S N 2.794 118.388 115.700 -0.177 0.000 2.402 289 S HA -0.199 4.272 4.470 0.003 0.000 0.233 289 S C 1.283 175.657 174.600 -0.376 0.000 1.030 289 S CA 1.939 59.805 58.200 -0.556 0.000 1.003 289 S CB -0.865 62.116 63.200 -0.365 0.000 0.813 289 S HN 0.603 nan 8.310 nan 0.000 0.477 290 D N -0.465 119.789 120.400 -0.244 0.000 2.363 290 D HA 0.013 4.655 4.640 0.003 0.000 0.226 290 D C 1.515 177.697 176.300 -0.196 0.000 1.020 290 D CA 0.253 54.138 54.000 -0.192 0.000 0.892 290 D CB -0.150 40.540 40.800 -0.183 0.000 0.900 290 D HN 0.297 nan 8.370 nan 0.000 0.531 291 R N -0.375 119.976 120.500 -0.249 0.000 2.517 291 R HA 0.381 4.723 4.340 0.003 0.000 0.265 291 R C 0.266 176.535 176.300 -0.053 0.000 0.921 291 R CA 0.056 56.032 56.100 -0.207 0.000 1.054 291 R CB 0.383 30.292 30.300 -0.652 0.000 1.340 291 R HN 0.163 nan 8.270 nan 0.000 0.551 292 A N 2.426 125.180 122.820 -0.112 0.000 2.401 292 A HA 0.339 4.660 4.320 0.003 0.000 0.259 292 A C -0.124 177.436 177.584 -0.039 0.000 1.103 292 A CA -0.159 51.843 52.037 -0.059 0.000 0.789 292 A CB 0.358 19.265 19.000 -0.155 0.000 1.035 292 A HN 0.114 nan 8.150 nan 0.000 0.491 293 L N 5.852 127.083 121.223 0.014 0.000 2.301 293 L HA 0.519 4.861 4.340 0.003 0.000 0.278 293 L C -0.151 176.711 176.870 -0.014 0.000 1.022 293 L CA -0.269 54.586 54.840 0.026 0.000 0.854 293 L CB 0.522 42.592 42.059 0.018 0.000 1.226 293 L HN 0.645 nan 8.230 nan 0.000 0.429 294 V N 3.396 123.206 119.914 -0.172 0.000 2.837 294 V HA 0.832 4.954 4.120 0.003 0.000 0.310 294 V C -0.557 175.378 176.094 -0.266 0.000 1.059 294 V CA -0.476 61.502 62.300 -0.536 0.000 1.004 294 V CB 1.700 32.880 31.823 -1.072 0.000 1.045 294 V HN 0.703 nan 8.190 nan 0.000 0.465 295 F N -0.785 118.945 119.950 -0.366 0.000 2.769 295 F HA 0.667 5.195 4.527 0.003 0.000 0.313 295 F C -0.054 175.730 175.800 -0.028 0.000 1.146 295 F CA -0.843 57.055 58.000 -0.169 0.000 0.934 295 F CB 0.570 39.481 39.000 -0.149 0.000 1.283 295 F HN 0.243 nan 8.300 nan 0.000 0.443 296 V N 0.087 120.103 119.914 0.172 0.000 2.446 296 V HA 0.053 4.174 4.120 0.003 0.000 0.244 296 V C 0.114 176.376 176.094 0.280 0.000 1.039 296 V CA 1.972 64.367 62.300 0.158 0.000 1.045 296 V CB -0.572 31.297 31.823 0.076 0.000 0.681 296 V HN 0.914 nan 8.190 nan 0.000 0.459 297 D N -0.494 120.170 120.400 0.440 0.000 2.602 297 D HA 0.271 4.913 4.640 0.003 0.000 0.236 297 D C -1.186 175.298 176.300 0.307 0.000 1.209 297 D CA -0.602 53.641 54.000 0.404 0.000 0.831 297 D CB 1.811 42.803 40.800 0.320 0.000 1.478 297 D HN 0.270 nan 8.370 nan 0.000 0.438 298 N N -1.501 117.270 118.700 0.119 0.000 2.577 298 N HA 0.109 4.850 4.740 0.003 0.000 0.285 298 N C 1.282 176.684 175.510 -0.181 0.000 1.309 298 N CA -0.504 52.477 53.050 -0.115 0.000 0.798 298 N CB 0.343 38.593 38.487 -0.394 0.000 1.463 298 N HN 0.598 nan 8.380 nan 0.000 0.518 299 H N -1.076 117.815 119.070 -0.298 0.000 2.460 299 H HA -0.099 4.459 4.556 0.003 0.000 0.297 299 H C -0.137 174.808 175.328 -0.638 0.000 1.103 299 H CA 1.460 57.055 56.048 -0.755 0.000 1.292 299 H CB -0.080 28.994 29.762 -1.146 0.000 1.376 299 H HN 0.529 nan 8.280 nan 0.000 0.531 300 D N 1.542 121.428 120.400 -0.856 0.000 2.113 300 D HA -0.126 4.516 4.640 0.003 0.000 0.206 300 D C 1.986 178.213 176.300 -0.122 0.000 0.979 300 D CA 1.462 55.201 54.000 -0.436 0.000 0.862 300 D CB -0.236 40.397 40.800 -0.279 0.000 1.013 300 D HN 0.555 nan 8.370 nan 0.000 0.455 301 N N 1.321 120.021 118.700 -0.000 0.000 2.520 301 N HA -0.189 4.553 4.740 0.003 0.000 0.185 301 N C 1.498 177.082 175.510 0.124 0.000 1.068 301 N CA 0.835 53.955 53.050 0.118 0.000 0.911 301 N CB -0.829 37.792 38.487 0.224 0.000 0.961 301 N HN 0.379 nan 8.380 nan 0.000 0.446 302 Q N -0.390 119.451 119.800 0.068 0.000 2.488 302 Q HA 0.072 4.414 4.340 0.003 0.000 0.211 302 Q C 1.177 177.316 176.000 0.233 0.000 0.967 302 Q CA 0.585 56.476 55.803 0.147 0.000 0.926 302 Q CB 0.008 28.821 28.738 0.124 0.000 0.992 302 Q HN 0.349 nan 8.270 nan 0.000 0.506 303 R N -0.737 119.836 120.500 0.121 0.000 2.446 303 R HA 0.222 4.563 4.340 0.003 0.000 0.254 303 R C 0.707 177.171 176.300 0.272 0.000 0.918 303 R CA 0.387 56.587 56.100 0.168 0.000 1.069 303 R CB 1.094 31.325 30.300 -0.115 0.000 1.194 303 R HN 0.418 nan 8.270 nan 0.000 0.534 304 G N 1.157 110.096 108.800 0.232 0.000 2.159 304 G HA2 -0.292 3.669 3.960 0.003 0.000 0.256 304 G HA3 -0.292 3.669 3.960 0.003 0.000 0.256 304 G C -0.391 174.636 174.900 0.212 0.000 0.977 304 G CA 0.059 45.290 45.100 0.217 0.000 0.652 304 G HN 0.392 nan 8.290 nan 0.000 0.531 305 H N 0.337 119.470 119.070 0.104 0.000 3.089 305 H HA 0.442 5.000 4.556 0.003 0.000 0.262 305 H C 1.557 176.913 175.328 0.047 0.000 1.160 305 H CA 1.149 57.265 56.048 0.113 0.000 1.482 305 H CB 0.388 30.290 29.762 0.234 0.000 1.511 305 H HN 1.102 nan 8.280 nan 0.000 0.483 306 G N 2.957 111.756 108.800 -0.002 0.000 2.244 306 G HA2 -0.314 3.648 3.960 0.003 0.000 0.274 306 G HA3 -0.314 3.648 3.960 0.003 0.000 0.274 306 G C 0.769 175.655 174.900 -0.023 0.000 1.002 306 G CA 0.377 45.451 45.100 -0.043 0.000 0.740 306 G HN 0.919 nan 8.290 nan 0.000 0.516 307 A N -0.740 122.107 122.820 0.045 0.000 2.504 307 A HA 0.532 4.854 4.320 0.003 0.000 0.242 307 A C 1.838 179.463 177.584 0.067 0.000 1.100 307 A CA 1.266 53.355 52.037 0.086 0.000 0.786 307 A CB 0.059 19.135 19.000 0.128 0.000 1.050 307 A HN 1.517 nan 8.150 nan 0.000 0.512 308 G N -1.355 107.522 108.800 0.129 0.000 3.042 308 G HA2 0.513 4.475 3.960 0.003 0.000 0.212 308 G HA3 0.513 4.475 3.960 0.003 0.000 0.212 308 G C 0.706 175.676 174.900 0.117 0.000 1.166 308 G CA 0.969 46.143 45.100 0.124 0.000 0.767 308 G HN 2.038 nan 8.290 nan 0.000 0.546 309 G N -1.954 106.921 108.800 0.125 0.000 2.357 309 G HA2 0.445 4.407 3.960 0.003 0.000 0.289 309 G HA3 0.445 4.407 3.960 0.003 0.000 0.289 309 G C 0.341 175.342 174.900 0.168 0.000 1.302 309 G CA -0.123 45.058 45.100 0.136 0.000 0.936 309 G HN 0.793 nan 8.290 nan 0.000 0.513 310 A N -0.547 122.400 122.820 0.212 0.000 2.238 310 A HA 0.498 4.820 4.320 0.003 0.000 0.210 310 A C 2.190 179.965 177.584 0.318 0.000 1.179 310 A CA 1.917 54.114 52.037 0.266 0.000 0.827 310 A CB -0.257 18.909 19.000 0.277 0.000 0.856 310 A HN 1.163 nan 8.150 nan 0.000 0.488 311 S N 0.367 116.231 115.700 0.272 0.000 2.453 311 S HA 0.070 4.542 4.470 0.003 0.000 0.231 311 S C 0.747 175.330 174.600 -0.027 0.000 1.005 311 S CA 0.029 58.259 58.200 0.051 0.000 0.949 311 S CB -0.283 62.981 63.200 0.108 0.000 0.774 311 S HN 0.458 nan 8.310 nan 0.000 0.510 312 I N 2.939 123.556 120.570 0.079 0.000 2.821 312 I HA -0.010 4.161 4.170 0.003 0.000 0.294 312 I C 0.227 176.395 176.117 0.085 0.000 1.210 312 I CA 0.334 61.694 61.300 0.100 0.000 1.430 312 I CB -0.810 37.285 38.000 0.158 0.000 1.356 312 I HN 0.172 nan 8.210 nan 0.000 0.563 313 L N 6.946 128.238 121.223 0.116 0.000 2.325 313 L HA 0.478 4.819 4.340 0.003 0.000 0.279 313 L C 0.624 177.662 176.870 0.281 0.000 1.054 313 L CA -0.254 54.692 54.840 0.177 0.000 0.804 313 L CB 1.692 43.870 42.059 0.198 0.000 1.200 313 L HN 0.797 nan 8.230 nan 0.000 0.436 314 T N -1.816 112.757 114.554 0.032 0.000 2.778 314 T HA 0.318 4.670 4.350 0.003 0.000 0.293 314 T C 0.765 174.945 174.700 -0.866 0.000 1.144 314 T CA -0.619 61.213 62.100 -0.447 0.000 1.010 314 T CB 0.751 69.496 68.868 -0.205 0.000 1.325 314 T HN 0.413 nan 8.240 nan 0.000 0.515 315 F N -1.038 118.375 119.950 -0.895 0.000 2.307 315 F HA 0.161 4.690 4.527 0.003 0.000 0.301 315 F C 1.639 177.346 175.800 -0.155 0.000 1.076 315 F CA 0.092 57.799 58.000 -0.487 0.000 1.383 315 F CB -1.070 37.679 39.000 -0.417 0.000 1.055 315 F HN 0.559 nan 8.300 nan 0.000 0.526 316 W N 1.452 122.264 121.300 -0.814 0.000 2.421 316 W HA -0.083 4.579 4.660 0.003 0.000 0.270 316 W C 0.758 177.188 176.519 -0.148 0.000 1.233 316 W CA 0.876 57.944 57.345 -0.461 0.000 1.226 316 W CB -0.172 28.969 29.460 -0.532 0.000 1.121 316 W HN 0.000 nan 8.180 nan 0.000 0.579 317 D N -0.214 120.240 120.400 0.091 0.000 3.035 317 D HA 0.245 4.887 4.640 0.003 0.000 0.290 317 D C 1.526 177.947 176.300 0.202 0.000 1.360 317 D CA 0.247 54.321 54.000 0.124 0.000 0.862 317 D CB 0.194 41.049 40.800 0.091 0.000 1.078 317 D HN 0.011 nan 8.370 nan 0.000 0.487 318 A N 1.318 124.278 122.820 0.235 0.000 1.906 318 A HA -0.342 3.979 4.320 0.003 0.000 0.222 318 A C 2.188 179.957 177.584 0.308 0.000 1.282 318 A CA 1.964 54.205 52.037 0.339 0.000 0.675 318 A CB -0.481 18.582 19.000 0.105 0.000 0.838 318 A HN 0.337 nan 8.150 nan 0.000 0.469 319 R N -0.599 120.006 120.500 0.175 0.000 2.080 319 R HA -0.084 4.258 4.340 0.003 0.000 0.236 319 R C 2.124 178.521 176.300 0.162 0.000 1.137 319 R CA 1.907 58.101 56.100 0.157 0.000 0.943 319 R CB -0.402 29.955 30.300 0.095 0.000 0.846 319 R HN 0.560 nan 8.270 nan 0.000 0.431 320 L N -0.601 120.694 121.223 0.119 0.000 2.156 320 L HA -0.141 4.201 4.340 0.003 0.000 0.208 320 L C 2.284 179.205 176.870 0.084 0.000 1.095 320 L CA 0.793 55.659 54.840 0.044 0.000 0.770 320 L CB -0.511 41.537 42.059 -0.018 0.000 0.914 320 L HN 0.292 nan 8.230 nan 0.000 0.439 321 Y N 1.390 121.734 120.300 0.072 0.000 2.181 321 Y HA -0.264 4.288 4.550 0.003 0.000 0.288 321 Y C 2.524 178.509 175.900 0.141 0.000 1.146 321 Y CA 1.599 59.767 58.100 0.113 0.000 1.164 321 Y CB -0.082 38.508 38.460 0.216 0.000 0.982 321 Y HN -0.009 nan 8.280 nan 0.000 0.515 322 K N -0.613 119.945 120.400 0.264 0.000 2.148 322 K HA -0.171 4.151 4.320 0.003 0.000 0.204 322 K C 2.065 178.624 176.600 -0.068 0.000 1.050 322 K CA 1.752 58.183 56.287 0.240 0.000 0.942 322 K CB -0.181 32.622 32.500 0.505 0.000 0.724 322 K HN 0.401 nan 8.250 nan 0.000 0.446 323 M N 0.026 119.478 119.600 -0.247 0.000 2.132 323 M HA -0.110 4.371 4.480 0.003 0.000 0.263 323 M C 2.422 178.487 176.300 -0.392 0.000 1.065 323 M CA 1.467 56.402 55.300 -0.607 0.000 1.122 323 M CB -0.288 32.095 32.600 -0.363 0.000 1.365 323 M HN 0.177 nan 8.290 nan 0.000 0.411 324 A N 0.120 122.761 122.820 -0.298 0.000 1.858 324 A HA -0.117 4.205 4.320 0.003 0.000 0.216 324 A C 2.233 179.714 177.584 -0.171 0.000 1.190 324 A CA 1.834 53.705 52.037 -0.277 0.000 0.617 324 A CB -1.089 17.768 19.000 -0.239 0.000 0.827 324 A HN 0.289 nan 8.150 nan 0.000 0.443 325 V N -0.009 119.766 119.914 -0.232 0.000 2.407 325 V HA -0.162 3.959 4.120 0.003 0.000 0.248 325 V C 2.785 178.870 176.094 -0.015 0.000 1.055 325 V CA 1.869 64.080 62.300 -0.149 0.000 1.049 325 V CB -1.489 30.180 31.823 -0.256 0.000 0.662 325 V HN 0.628 nan 8.190 nan 0.000 0.455 326 G N -0.845 107.944 108.800 -0.019 0.000 2.418 326 G HA2 -0.305 3.657 3.960 0.003 0.000 0.217 326 G HA3 -0.305 3.657 3.960 0.003 0.000 0.217 326 G C 1.567 176.561 174.900 0.157 0.000 1.158 326 G CA 0.953 46.099 45.100 0.076 0.000 0.771 326 G HN 0.486 nan 8.290 nan 0.000 0.545 327 F N 0.934 120.893 119.950 0.015 0.000 2.102 327 F HA -0.008 4.521 4.527 0.003 0.000 0.298 327 F C 2.636 178.530 175.800 0.157 0.000 1.105 327 F CA 2.063 60.090 58.000 0.046 0.000 1.239 327 F CB -0.098 38.607 39.000 -0.492 0.000 0.991 327 F HN 0.158 nan 8.300 nan 0.000 0.474 328 M N 0.065 119.835 119.600 0.284 0.000 2.065 328 M HA -0.231 4.251 4.480 0.003 0.000 0.259 328 M C 2.037 178.455 176.300 0.198 0.000 1.069 328 M CA 1.968 57.475 55.300 0.346 0.000 1.110 328 M CB -0.540 32.258 32.600 0.328 0.000 1.328 328 M HN 0.301 nan 8.290 nan 0.000 0.405 329 L N 0.158 121.446 121.223 0.107 0.000 2.265 329 L HA -0.147 4.195 4.340 0.003 0.000 0.215 329 L C 2.570 179.512 176.870 0.121 0.000 1.117 329 L CA 1.004 55.884 54.840 0.066 0.000 0.782 329 L CB -0.765 41.311 42.059 0.029 0.000 0.914 329 L HN 0.467 nan 8.230 nan 0.000 0.441 330 A N -2.331 120.553 122.820 0.106 0.000 2.044 330 A HA -0.054 4.267 4.320 0.003 0.000 0.213 330 A C 1.126 178.956 177.584 0.410 0.000 1.169 330 A CA 0.113 52.262 52.037 0.187 0.000 0.724 330 A CB -0.271 18.640 19.000 -0.148 0.000 0.840 330 A HN 0.280 nan 8.150 nan 0.000 0.463 331 H N 1.198 120.392 119.070 0.207 0.000 2.646 331 H HA 0.177 4.734 4.556 0.003 0.000 0.325 331 H C -1.646 173.785 175.328 0.173 0.000 1.075 331 H CA -1.510 54.613 56.048 0.125 0.000 1.421 331 H CB 1.490 31.179 29.762 -0.123 0.000 1.461 331 H HN 0.110 nan 8.280 nan 0.000 0.525 332 P HA -0.192 nan 4.420 nan 0.000 0.223 332 P C 0.335 177.752 177.300 0.194 0.000 1.144 332 P CA 0.742 63.897 63.100 0.093 0.000 0.783 332 P CB -0.176 31.533 31.700 0.014 0.000 0.771 333 Y N 2.166 122.664 120.300 0.330 0.000 2.632 333 Y HA 0.308 4.860 4.550 0.003 0.000 0.329 333 Y C 1.325 177.265 175.900 0.068 0.000 1.174 333 Y CA 1.355 59.575 58.100 0.199 0.000 1.469 333 Y CB -0.381 38.197 38.460 0.198 0.000 1.242 333 Y HN 0.322 nan 8.280 nan 0.000 0.540 334 G N 4.678 113.093 108.800 -0.642 0.000 2.804 334 G HA2 -0.317 3.645 3.960 0.003 0.000 0.230 334 G HA3 -0.317 3.645 3.960 0.003 0.000 0.230 334 G C -1.301 173.500 174.900 -0.165 0.000 1.386 334 G CA -0.201 44.617 45.100 -0.469 0.000 0.875 334 G HN 0.905 nan 8.290 nan 0.000 0.557 335 F N 1.920 121.745 119.950 -0.208 0.000 2.411 335 F HA 0.614 5.143 4.527 0.003 0.000 0.352 335 F C 1.185 176.891 175.800 -0.158 0.000 1.123 335 F CA 0.141 58.053 58.000 -0.146 0.000 1.044 335 F CB 1.545 40.490 39.000 -0.092 0.000 1.135 335 F HN 0.809 nan 8.300 nan 0.000 0.461 336 T N 3.900 118.136 114.554 -0.530 0.000 2.817 336 T HA 0.379 4.731 4.350 0.003 0.000 0.293 336 T C -0.321 174.266 174.700 -0.188 0.000 0.964 336 T CA -0.821 61.097 62.100 -0.302 0.000 1.085 336 T CB 1.210 69.918 68.868 -0.266 0.000 0.921 336 T HN 0.785 nan 8.240 nan 0.000 0.502 337 R N 2.559 123.039 120.500 -0.034 0.000 2.437 337 R HA 0.601 4.942 4.340 0.003 0.000 0.310 337 R C -1.486 174.861 176.300 0.078 0.000 0.955 337 R CA -0.742 55.373 56.100 0.025 0.000 0.851 337 R CB 1.454 31.752 30.300 -0.004 0.000 1.161 337 R HN 0.600 nan 8.270 nan 0.000 0.446 338 V N 5.586 125.561 119.914 0.103 0.000 2.481 338 V HA 0.316 4.438 4.120 0.003 0.000 0.286 338 V C 0.249 176.433 176.094 0.150 0.000 1.042 338 V CA -0.700 61.684 62.300 0.139 0.000 0.928 338 V CB 1.525 33.467 31.823 0.200 0.000 0.986 338 V HN 0.815 nan 8.190 nan 0.000 0.462 339 M N 3.966 123.670 119.600 0.172 0.000 2.288 339 M HA 0.541 5.023 4.480 0.003 0.000 0.334 339 M C -0.146 176.203 176.300 0.082 0.000 1.150 339 M CA 0.688 56.078 55.300 0.151 0.000 1.118 339 M CB 1.535 34.256 32.600 0.201 0.000 1.501 339 M HN 0.638 nan 8.290 nan 0.000 0.462 340 S N 2.040 117.742 115.700 0.004 0.000 2.720 340 S HA 0.784 5.255 4.470 0.003 0.000 0.278 340 S C -1.372 173.261 174.600 0.056 0.000 1.172 340 S CA -0.637 57.559 58.200 -0.007 0.000 1.019 340 S CB 0.659 63.765 63.200 -0.156 0.000 1.049 340 S HN 0.860 nan 8.310 nan 0.000 0.483 341 S N 2.940 118.661 115.700 0.036 0.000 2.823 341 S HA 0.826 5.297 4.470 0.003 0.000 0.316 341 S C -1.380 173.323 174.600 0.172 0.000 1.116 341 S CA -0.836 57.407 58.200 0.072 0.000 0.911 341 S CB 0.569 63.698 63.200 -0.118 0.000 1.276 341 S HN 0.816 nan 8.310 nan 0.000 0.565 342 Y N -0.683 119.704 120.300 0.146 0.000 2.485 342 Y HA 0.733 5.284 4.550 0.003 0.000 0.345 342 Y C -0.300 175.572 175.900 -0.047 0.000 0.998 342 Y CA -1.337 56.736 58.100 -0.045 0.000 1.059 342 Y CB 0.926 39.217 38.460 -0.282 0.000 1.234 342 Y HN 0.618 nan 8.280 nan 0.000 0.461 343 R N 3.186 123.710 120.500 0.041 0.000 2.267 343 R HA 0.313 4.654 4.340 0.003 0.000 0.319 343 R C -1.494 175.039 176.300 0.388 0.000 1.067 343 R CA -0.416 55.715 56.100 0.050 0.000 0.936 343 R CB 0.436 30.674 30.300 -0.104 0.000 1.006 343 R HN 0.951 nan 8.270 nan 0.000 0.452 344 W N 5.215 126.756 121.300 0.403 0.000 2.719 344 W HA 0.508 5.170 4.660 0.003 0.000 0.352 344 W C -2.306 174.392 176.519 0.298 0.000 1.085 344 W CA -2.738 54.792 57.345 0.309 0.000 1.187 344 W CB 0.437 30.084 29.460 0.311 0.000 1.417 344 W HN 0.402 nan 8.180 nan 0.000 0.557 345 P HA -0.019 nan 4.420 nan 0.000 0.238 345 P C -0.129 177.197 177.300 0.043 0.000 1.729 345 P CA 0.070 63.228 63.100 0.097 0.000 1.055 345 P CB -0.070 31.679 31.700 0.081 0.000 1.980 346 R N 2.138 122.471 120.500 -0.278 0.000 2.502 346 R HA 0.088 4.429 4.340 0.003 0.000 0.292 346 R C -1.041 175.124 176.300 -0.225 0.000 0.998 346 R CA 0.369 56.216 56.100 -0.421 0.000 1.056 346 R CB -0.061 29.605 30.300 -1.056 0.000 0.939 346 R HN 0.294 nan 8.270 nan 0.000 0.411 347 Y N 4.161 124.216 120.300 -0.409 0.000 2.433 347 Y HA 0.325 4.877 4.550 0.003 0.000 0.337 347 Y C -1.196 174.484 175.900 -0.366 0.000 1.026 347 Y CA -0.803 57.140 58.100 -0.262 0.000 1.037 347 Y CB 1.190 39.612 38.460 -0.063 0.000 1.245 347 Y HN 0.454 nan 8.280 nan 0.000 0.443 348 F N 2.403 122.274 119.950 -0.131 0.000 2.483 348 F HA 0.469 4.998 4.527 0.003 0.000 0.329 348 F C 0.269 176.058 175.800 -0.018 0.000 1.064 348 F CA -0.664 57.308 58.000 -0.047 0.000 0.986 348 F CB 1.589 40.527 39.000 -0.104 0.000 1.218 348 F HN 0.397 nan 8.300 nan 0.000 0.484 349 E N 1.336 121.690 120.200 0.258 0.000 4.170 349 E HA 0.116 4.468 4.350 0.003 0.000 0.215 349 E C -1.196 175.486 176.600 0.136 0.000 1.119 349 E CA -0.372 56.127 56.400 0.165 0.000 1.396 349 E CB 0.181 29.978 29.700 0.160 0.000 1.182 349 E HN 0.537 nan 8.360 nan 0.000 0.438 350 N N 0.764 119.534 118.700 0.116 0.000 2.411 350 N HA -0.157 4.585 4.740 0.003 0.000 0.286 350 N C 0.436 175.988 175.510 0.069 0.000 1.382 350 N CA 1.248 54.325 53.050 0.045 0.000 0.630 350 N CB -0.684 37.819 38.487 0.026 0.000 0.904 350 N HN 0.743 nan 8.380 nan 0.000 0.516 351 G N 0.917 109.740 108.800 0.039 0.000 2.258 351 G HA2 -0.301 3.661 3.960 0.003 0.000 0.274 351 G HA3 -0.301 3.661 3.960 0.003 0.000 0.274 351 G C -0.054 174.977 174.900 0.217 0.000 1.021 351 G CA 0.911 46.058 45.100 0.078 0.000 0.798 351 G HN 0.627 nan 8.290 nan 0.000 0.507 352 K N 0.508 121.118 120.400 0.351 0.000 2.690 352 K HA 0.315 4.637 4.320 0.003 0.000 0.243 352 K C -1.357 175.412 176.600 0.281 0.000 0.982 352 K CA -0.799 55.660 56.287 0.288 0.000 0.955 352 K CB 1.105 33.720 32.500 0.192 0.000 1.185 352 K HN 0.126 nan 8.250 nan 0.000 0.467 353 D N 3.289 123.802 120.400 0.189 0.000 2.422 353 D HA 0.035 4.677 4.640 0.003 0.000 0.227 353 D C 1.192 177.583 176.300 0.151 0.000 1.190 353 D CA -0.316 53.637 54.000 -0.079 0.000 0.905 353 D CB 0.771 41.495 40.800 -0.126 0.000 1.034 353 D HN 0.284 nan 8.370 nan 0.000 0.507 354 V N 1.398 121.422 119.914 0.184 0.000 3.444 354 V HA 0.092 4.214 4.120 0.003 0.000 0.271 354 V C 0.729 177.071 176.094 0.413 0.000 1.188 354 V CA 0.584 63.068 62.300 0.307 0.000 1.168 354 V CB -0.728 31.265 31.823 0.282 0.000 0.810 354 V HN 0.270 nan 8.190 nan 0.000 0.500 355 N N 1.295 120.147 118.700 0.253 0.000 2.235 355 N HA 0.104 4.846 4.740 0.003 0.000 0.231 355 N C 0.928 176.391 175.510 -0.079 0.000 1.177 355 N CA 0.577 53.648 53.050 0.035 0.000 0.874 355 N CB 0.169 38.726 38.487 0.117 0.000 1.097 355 N HN 0.721 nan 8.380 nan 0.000 0.518 356 D N -0.444 120.049 120.400 0.155 0.000 2.350 356 D HA -0.156 4.485 4.640 0.003 0.000 0.216 356 D C 1.515 177.951 176.300 0.226 0.000 0.968 356 D CA 0.401 54.457 54.000 0.094 0.000 0.894 356 D CB -0.512 40.501 40.800 0.354 0.000 0.909 356 D HN 0.522 nan 8.370 nan 0.000 0.520 357 W N 1.143 122.694 121.300 0.418 0.000 2.737 357 W HA 0.228 4.889 4.660 0.003 0.000 0.262 357 W C -0.146 176.540 176.519 0.278 0.000 1.282 357 W CA -0.538 57.103 57.345 0.494 0.000 1.386 357 W CB -0.833 28.942 29.460 0.524 0.000 1.099 357 W HN -0.311 nan 8.180 nan 0.000 0.621 358 V N 3.482 122.864 119.914 -0.887 0.000 2.678 358 V HA 0.065 4.186 4.120 0.003 0.000 0.304 358 V C 1.480 177.564 176.094 -0.017 0.000 1.086 358 V CA 1.071 62.894 62.300 -0.796 0.000 1.246 358 V CB -0.600 30.852 31.823 -0.618 0.000 0.861 358 V HN 0.189 nan 8.190 nan 0.000 0.491 359 G N 6.503 115.288 108.800 -0.025 0.000 2.588 359 G HA2 0.466 4.427 3.960 0.003 0.000 0.278 359 G HA3 0.466 4.427 3.960 0.003 0.000 0.278 359 G C -2.236 172.406 174.900 -0.429 0.000 1.307 359 G CA -1.008 44.075 45.100 -0.027 0.000 1.016 359 G HN 0.662 nan 8.290 nan 0.000 0.503 360 P HA 0.155 nan 4.420 nan 0.000 0.271 360 P C -2.648 174.119 177.300 -0.887 0.000 1.233 360 P CA -0.899 61.310 63.100 -1.485 0.000 0.789 360 P CB -0.164 31.031 31.700 -0.842 0.000 0.951 361 P HA 0.032 nan 4.420 nan 0.000 0.264 361 P C -0.293 176.786 177.300 -0.369 0.000 1.183 361 P CA 0.841 63.578 63.100 -0.606 0.000 0.763 361 P CB -0.108 31.103 31.700 -0.815 0.000 0.807 362 N N 0.218 118.799 118.700 -0.199 0.000 2.927 362 N HA 0.387 5.129 4.740 0.003 0.000 0.248 362 N C -1.919 173.575 175.510 -0.027 0.000 1.443 362 N CA -0.852 52.142 53.050 -0.094 0.000 0.870 362 N CB 1.182 39.633 38.487 -0.059 0.000 1.444 362 N HN -0.001 nan 8.380 nan 0.000 0.519 363 D N 0.400 120.803 120.400 0.005 0.000 2.462 363 D HA 0.306 4.947 4.640 0.003 0.000 0.245 363 D C -0.548 175.794 176.300 0.071 0.000 1.122 363 D CA -0.077 53.935 54.000 0.020 0.000 0.864 363 D CB 0.601 41.403 40.800 0.003 0.000 1.098 363 D HN 0.649 nan 8.370 nan 0.000 0.541 364 N N 1.811 120.575 118.700 0.107 0.000 2.716 364 N HA -0.233 4.509 4.740 0.003 0.000 0.250 364 N C 1.140 176.870 175.510 0.367 0.000 1.033 364 N CA 1.434 54.603 53.050 0.198 0.000 0.727 364 N CB -0.940 37.608 38.487 0.102 0.000 0.950 364 N HN 0.882 nan 8.380 nan 0.000 0.541 365 G N -3.461 105.565 108.800 0.378 0.000 2.234 365 G HA2 -0.306 3.656 3.960 0.003 0.000 0.235 365 G HA3 -0.306 3.656 3.960 0.003 0.000 0.235 365 G C -0.013 174.871 174.900 -0.028 0.000 0.997 365 G CA 0.061 45.203 45.100 0.071 0.000 0.623 365 G HN 0.557 nan 8.290 nan 0.000 0.514 366 V N 3.229 123.151 119.914 0.013 0.000 2.389 366 V HA 0.415 4.536 4.120 0.003 0.000 0.264 366 V C 1.100 177.166 176.094 -0.045 0.000 1.049 366 V CA 0.258 62.542 62.300 -0.026 0.000 0.932 366 V CB 0.745 32.564 31.823 -0.007 0.000 1.011 366 V HN 0.351 nan 8.190 nan 0.000 0.475 367 T N 6.186 120.694 114.554 -0.076 0.000 2.891 367 T HA 0.010 4.362 4.350 0.003 0.000 0.296 367 T C 0.429 175.121 174.700 -0.014 0.000 1.025 367 T CA 0.344 62.405 62.100 -0.066 0.000 1.149 367 T CB -0.030 68.798 68.868 -0.067 0.000 1.007 367 T HN 0.580 nan 8.240 nan 0.000 0.528 368 K N 3.059 123.466 120.400 0.012 0.000 2.295 368 K HA 0.125 4.447 4.320 0.003 0.000 0.270 368 K C 1.088 177.788 176.600 0.166 0.000 1.011 368 K CA -0.492 55.829 56.287 0.058 0.000 0.953 368 K CB 0.701 33.204 32.500 0.005 0.000 0.956 368 K HN 0.732 nan 8.250 nan 0.000 0.477 369 E N 0.639 120.870 120.200 0.051 0.000 2.391 369 E HA 0.080 4.432 4.350 0.003 0.000 0.255 369 E C -0.772 175.772 176.600 -0.094 0.000 1.187 369 E CA -0.676 55.681 56.400 -0.072 0.000 0.941 369 E CB 0.607 30.260 29.700 -0.078 0.000 1.010 369 E HN 0.062 nan 8.360 nan 0.000 0.458 370 V N 2.324 121.967 119.914 -0.453 0.000 2.318 370 V HA 0.155 4.277 4.120 0.003 0.000 0.271 370 V C 0.201 176.132 176.094 -0.272 0.000 1.030 370 V CA -0.381 61.532 62.300 -0.645 0.000 0.844 370 V CB 0.520 31.510 31.823 -1.387 0.000 1.015 370 V HN 0.802 nan 8.190 nan 0.000 0.460 371 T N 3.876 118.376 114.554 -0.090 0.000 2.909 371 T HA 0.614 4.966 4.350 0.003 0.000 0.289 371 T C -0.367 174.312 174.700 -0.035 0.000 1.005 371 T CA -0.646 61.428 62.100 -0.044 0.000 1.084 371 T CB 1.362 70.230 68.868 0.000 0.000 0.975 371 T HN 0.220 nan 8.240 nan 0.000 0.509 372 I N 3.418 123.972 120.570 -0.026 0.000 2.354 372 I HA 0.305 4.477 4.170 0.003 0.000 0.286 372 I C 0.270 176.387 176.117 0.000 0.000 1.007 372 I CA -1.006 60.285 61.300 -0.015 0.000 1.167 372 I CB 0.728 38.719 38.000 -0.016 0.000 1.320 372 I HN 0.701 nan 8.210 nan 0.000 0.458 373 N N 8.785 127.490 118.700 0.008 0.000 2.371 373 N HA 0.170 4.912 4.740 0.003 0.000 0.243 373 N C -1.363 174.155 175.510 0.013 0.000 1.287 373 N CA -0.974 52.084 53.050 0.012 0.000 0.911 373 N CB 0.564 39.061 38.487 0.017 0.000 1.142 373 N HN 0.352 nan 8.380 nan 0.000 0.451 374 P HA -0.139 nan 4.420 nan 0.000 0.218 374 P C 0.400 177.713 177.300 0.021 0.000 1.149 374 P CA 1.304 64.414 63.100 0.017 0.000 0.817 374 P CB 0.088 31.797 31.700 0.015 0.000 0.785 375 D N -0.237 120.174 120.400 0.019 0.000 2.332 375 D HA -0.077 4.565 4.640 0.003 0.000 0.244 375 D C 0.671 176.988 176.300 0.029 0.000 1.136 375 D CA 1.244 55.258 54.000 0.022 0.000 0.884 375 D CB -1.304 39.505 40.800 0.014 0.000 0.906 375 D HN 0.300 nan 8.370 nan 0.000 0.520 376 T N -4.177 110.391 114.554 0.024 0.000 7.578 376 T HA -0.281 4.070 4.350 0.003 0.000 0.299 376 T C 0.562 175.254 174.700 -0.013 0.000 2.097 376 T CA 1.666 63.772 62.100 0.010 0.000 3.248 376 T CB -3.027 65.863 68.868 0.038 0.000 2.014 376 T HN 0.574 nan 8.240 nan 0.000 1.198 377 T N -1.131 113.434 114.554 0.018 0.000 2.770 377 T HA 0.647 4.999 4.350 0.003 0.000 0.281 377 T C 0.765 175.485 174.700 0.033 0.000 0.981 377 T CA -0.281 61.845 62.100 0.044 0.000 0.955 377 T CB 1.303 70.208 68.868 0.062 0.000 1.060 377 T HN 0.631 nan 8.240 nan 0.000 0.531 378 C N 0.363 119.704 119.300 0.069 0.000 2.454 378 C HA 0.885 5.346 4.460 0.003 0.000 0.336 378 C C 1.282 176.329 174.990 0.095 0.000 1.189 378 C CA -0.514 58.549 59.018 0.075 0.000 1.877 378 C CB 0.873 28.680 27.740 0.113 0.000 2.348 378 C HN 1.196 nan 8.230 nan 0.000 0.508 379 G N 0.485 109.338 108.800 0.089 0.000 2.671 379 G HA2 0.451 4.413 3.960 0.003 0.000 0.275 379 G HA3 0.451 4.413 3.960 0.003 0.000 0.275 379 G C -0.026 174.946 174.900 0.119 0.000 1.368 379 G CA -0.188 44.958 45.100 0.077 0.000 1.044 379 G HN 0.808 nan 8.290 nan 0.000 0.543 380 N N 0.337 119.059 118.700 0.036 0.000 2.735 380 N HA -0.154 4.587 4.740 0.003 0.000 0.248 380 N C -0.090 175.268 175.510 -0.253 0.000 1.083 380 N CA 1.284 54.305 53.050 -0.049 0.000 0.703 380 N CB -0.608 37.905 38.487 0.043 0.000 1.005 380 N HN 0.686 nan 8.380 nan 0.000 0.550 381 D N -3.717 116.590 120.400 -0.156 0.000 3.079 381 D HA -0.233 4.409 4.640 0.003 0.000 0.214 381 D C -0.421 175.743 176.300 -0.226 0.000 1.145 381 D CA 1.063 54.944 54.000 -0.198 0.000 0.958 381 D CB -1.446 39.209 40.800 -0.241 0.000 1.117 381 D HN 0.555 nan 8.370 nan 0.000 0.416 382 W N 0.553 121.829 121.300 -0.040 0.000 2.358 382 W HA 0.359 5.021 4.660 0.003 0.000 0.307 382 W C 1.744 178.249 176.519 -0.023 0.000 1.203 382 W CA -0.999 56.337 57.345 -0.015 0.000 1.279 382 W CB 0.741 30.143 29.460 -0.098 0.000 1.264 382 W HN -0.276 nan 8.180 nan 0.000 0.474 383 V N 2.527 122.499 119.914 0.097 0.000 2.261 383 V HA -0.307 3.814 4.120 0.003 0.000 0.246 383 V C 1.296 177.440 176.094 0.083 0.000 1.047 383 V CA 1.022 63.277 62.300 -0.075 0.000 1.015 383 V CB -0.944 30.528 31.823 -0.586 0.000 0.642 383 V HN 0.853 nan 8.190 nan 0.000 0.446 384 C N 0.649 120.026 119.300 0.128 0.000 4.354 384 C HA -0.129 4.332 4.460 0.003 0.000 0.307 384 C C 1.585 176.417 174.990 -0.264 0.000 1.318 384 C CA 0.317 59.410 59.018 0.126 0.000 2.060 384 C CB -2.584 25.228 27.740 0.121 0.000 1.283 384 C HN 0.709 nan 8.230 nan 0.000 0.723 385 E N 0.591 120.499 120.200 -0.486 0.000 2.160 385 E HA -0.201 4.151 4.350 0.003 0.000 0.195 385 E C 1.937 178.233 176.600 -0.508 0.000 0.991 385 E CA 1.759 57.465 56.400 -1.155 0.000 0.810 385 E CB -0.189 29.067 29.700 -0.740 0.000 0.742 385 E HN 0.970 nan 8.360 nan 0.000 0.466 386 H N -0.007 118.945 119.070 -0.196 0.000 2.543 386 H HA 0.069 4.627 4.556 0.003 0.000 0.286 386 H C 1.430 176.883 175.328 0.207 0.000 1.037 386 H CA 1.074 57.172 56.048 0.083 0.000 1.250 386 H CB -0.054 29.712 29.762 0.007 0.000 1.373 386 H HN 0.088 nan 8.280 nan 0.000 0.580 387 R N -0.738 119.478 120.500 -0.474 0.000 2.265 387 R HA 0.052 4.394 4.340 0.003 0.000 0.194 387 R C -0.056 176.363 176.300 0.197 0.000 0.931 387 R CA -0.378 55.562 56.100 -0.267 0.000 1.032 387 R CB 0.251 30.207 30.300 -0.573 0.000 0.980 387 R HN 0.107 nan 8.270 nan 0.000 0.497 388 W N 2.231 123.555 121.300 0.040 0.000 2.417 388 W HA 0.028 4.690 4.660 0.003 0.000 0.332 388 W C 1.504 178.097 176.519 0.125 0.000 1.413 388 W CA -0.602 56.796 57.345 0.088 0.000 1.299 388 W CB -0.155 29.383 29.460 0.131 0.000 1.304 388 W HN 0.143 nan 8.180 nan 0.000 0.565 389 R N 2.048 122.722 120.500 0.291 0.000 2.134 389 R HA -0.320 4.021 4.340 0.003 0.000 0.248 389 R C 1.715 178.133 176.300 0.197 0.000 1.143 389 R CA 2.571 58.796 56.100 0.209 0.000 0.957 389 R CB 0.026 30.397 30.300 0.117 0.000 0.867 389 R HN 0.495 nan 8.270 nan 0.000 0.441 390 Q N 0.011 119.931 119.800 0.199 0.000 2.135 390 Q HA -0.109 4.232 4.340 0.003 0.000 0.204 390 Q C 2.037 178.188 176.000 0.252 0.000 0.981 390 Q CA 1.813 57.719 55.803 0.171 0.000 0.856 390 Q CB -0.080 28.773 28.738 0.192 0.000 0.902 390 Q HN 0.474 nan 8.270 nan 0.000 0.425 391 I N -0.279 120.484 120.570 0.322 0.000 2.400 391 I HA -0.137 4.035 4.170 0.003 0.000 0.248 391 I C 2.513 178.769 176.117 0.232 0.000 1.109 391 I CA 0.476 61.936 61.300 0.267 0.000 1.425 391 I CB -0.211 37.950 38.000 0.270 0.000 1.094 391 I HN 0.154 nan 8.210 nan 0.000 0.425 392 R N 1.501 122.181 120.500 0.300 0.000 2.105 392 R HA -0.186 4.156 4.340 0.003 0.000 0.239 392 R C 1.637 178.034 176.300 0.162 0.000 1.135 392 R CA 1.758 58.048 56.100 0.317 0.000 0.967 392 R CB -0.402 30.162 30.300 0.439 0.000 0.861 392 R HN 0.335 nan 8.270 nan 0.000 0.442 393 N N -0.010 118.788 118.700 0.162 0.000 2.409 393 N HA -0.060 4.682 4.740 0.003 0.000 0.179 393 N C 1.507 177.111 175.510 0.158 0.000 1.032 393 N CA 0.817 53.954 53.050 0.145 0.000 0.898 393 N CB -0.046 38.522 38.487 0.135 0.000 0.971 393 N HN 0.196 nan 8.380 nan 0.000 0.441 394 M N -0.117 119.557 119.600 0.124 0.000 2.419 394 M HA 0.066 4.548 4.480 0.003 0.000 0.264 394 M C 1.771 178.111 176.300 0.068 0.000 1.082 394 M CA 0.381 55.743 55.300 0.103 0.000 1.119 394 M CB -0.528 32.113 32.600 0.069 0.000 1.398 394 M HN -0.123 nan 8.290 nan 0.000 0.453 395 V N 0.892 120.784 119.914 -0.036 0.000 2.427 395 V HA -0.233 3.889 4.120 0.003 0.000 0.248 395 V C 2.122 178.103 176.094 -0.188 0.000 1.051 395 V CA 1.833 64.002 62.300 -0.218 0.000 1.048 395 V CB -0.853 30.613 31.823 -0.595 0.000 0.666 395 V HN 0.463 nan 8.190 nan 0.000 0.456 396 N N -0.102 118.533 118.700 -0.108 0.000 2.300 396 N HA -0.144 4.597 4.740 0.003 0.000 0.179 396 N C 1.615 177.059 175.510 -0.110 0.000 1.016 396 N CA 1.042 54.027 53.050 -0.109 0.000 0.876 396 N CB -0.307 38.147 38.487 -0.055 0.000 0.979 396 N HN 0.410 nan 8.380 nan 0.000 0.432 397 F N 1.503 121.362 119.950 -0.151 0.000 2.126 397 F HA -0.050 4.478 4.527 0.003 0.000 0.299 397 F C 2.430 178.144 175.800 -0.143 0.000 1.096 397 F CA 1.377 59.286 58.000 -0.151 0.000 1.255 397 F CB -0.288 38.743 39.000 0.051 0.000 0.997 397 F HN 0.003 nan 8.300 nan 0.000 0.479 398 R N 0.381 120.993 120.500 0.187 0.000 2.096 398 R HA -0.171 4.171 4.340 0.003 0.000 0.235 398 R C 2.027 178.277 176.300 -0.084 0.000 1.127 398 R CA 1.971 58.116 56.100 0.075 0.000 0.968 398 R CB -0.495 29.808 30.300 0.005 0.000 0.861 398 R HN 0.461 nan 8.270 nan 0.000 0.440 399 N N -0.642 117.978 118.700 -0.134 0.000 2.106 399 N HA -0.147 4.594 4.740 0.003 0.000 0.188 399 N C 1.742 177.143 175.510 -0.183 0.000 1.029 399 N CA 1.370 54.330 53.050 -0.150 0.000 0.848 399 N CB 0.037 38.433 38.487 -0.152 0.000 1.007 399 N HN -0.013 nan 8.380 nan 0.000 0.423 400 V N 1.234 120.978 119.914 -0.283 0.000 2.332 400 V HA -0.165 3.956 4.120 0.003 0.000 0.248 400 V C 2.150 178.073 176.094 -0.285 0.000 1.055 400 V CA 1.652 63.748 62.300 -0.340 0.000 1.038 400 V CB -0.540 30.908 31.823 -0.626 0.000 0.651 400 V HN 0.372 nan 8.190 nan 0.000 0.450 401 V N -1.679 118.039 119.914 -0.326 0.000 3.649 401 V HA 0.200 4.322 4.120 0.003 0.000 0.275 401 V C 0.720 176.754 176.094 -0.101 0.000 1.281 401 V CA 0.017 62.181 62.300 -0.227 0.000 1.143 401 V CB -0.583 31.065 31.823 -0.291 0.000 0.892 401 V HN 0.490 nan 8.190 nan 0.000 0.441 402 D N 1.567 121.910 120.400 -0.095 0.000 2.581 402 D HA 0.345 4.987 4.640 0.003 0.000 0.238 402 D C 1.449 177.730 176.300 -0.031 0.000 1.145 402 D CA 2.141 56.109 54.000 -0.053 0.000 0.866 402 D CB 0.141 40.904 40.800 -0.062 0.000 1.151 402 D HN 0.641 nan 8.370 nan 0.000 0.500 403 G N 3.210 112.004 108.800 -0.009 0.000 2.258 403 G HA2 -0.249 3.712 3.960 0.003 0.000 0.233 403 G HA3 -0.249 3.712 3.960 0.003 0.000 0.233 403 G C 0.225 175.135 174.900 0.016 0.000 1.006 403 G CA -0.042 45.059 45.100 0.002 0.000 0.620 403 G HN 0.592 nan 8.290 nan 0.000 0.511 404 Q N 1.910 121.720 119.800 0.016 0.000 2.352 404 Q HA 0.377 4.719 4.340 0.003 0.000 0.260 404 Q C -2.073 173.970 176.000 0.072 0.000 0.976 404 Q CA -1.030 54.794 55.803 0.036 0.000 0.881 404 Q CB 1.202 29.954 28.738 0.024 0.000 1.235 404 Q HN 0.449 nan 8.270 nan 0.000 0.419 405 P HA 0.107 nan 4.420 nan 0.000 0.282 405 P C -0.620 176.787 177.300 0.179 0.000 1.249 405 P CA -0.528 62.645 63.100 0.122 0.000 0.806 405 P CB 0.457 32.218 31.700 0.102 0.000 0.984 406 F N 3.771 123.740 119.950 0.030 0.000 2.557 406 F HA 0.219 4.748 4.527 0.003 0.000 0.384 406 F C 0.254 176.129 175.800 0.126 0.000 1.057 406 F CA 1.148 59.168 58.000 0.032 0.000 1.169 406 F CB -0.092 38.816 39.000 -0.155 0.000 1.070 406 F HN 0.456 nan 8.300 nan 0.000 0.554 407 T N 1.829 116.248 114.554 -0.226 0.000 2.645 407 T HA 0.290 4.641 4.350 0.003 0.000 0.300 407 T C -0.149 174.532 174.700 -0.031 0.000 1.210 407 T CA -1.031 60.996 62.100 -0.122 0.000 1.034 407 T CB 1.133 70.025 68.868 0.040 0.000 1.537 407 T HN 0.493 nan 8.240 nan 0.000 0.492 408 N N 0.720 119.479 118.700 0.098 0.000 2.716 408 N HA -0.131 4.610 4.740 0.003 0.000 0.250 408 N C -0.423 175.275 175.510 0.314 0.000 1.033 408 N CA 0.719 53.895 53.050 0.210 0.000 0.727 408 N CB -0.771 37.849 38.487 0.221 0.000 0.950 408 N HN 0.719 nan 8.380 nan 0.000 0.541 409 W N 1.057 122.390 121.300 0.055 0.000 2.190 409 W HA 0.317 4.979 4.660 0.003 0.000 0.330 409 W C -0.528 176.157 176.519 0.276 0.000 1.299 409 W CA -0.173 57.257 57.345 0.140 0.000 1.215 409 W CB 0.277 29.771 29.460 0.057 0.000 1.147 409 W HN 0.196 nan 8.180 nan 0.000 0.563 410 Y N 5.258 125.102 120.300 -0.760 0.000 2.504 410 Y HA 0.396 4.948 4.550 0.003 0.000 0.344 410 Y C -1.608 173.823 175.900 -0.782 0.000 1.023 410 Y CA -0.965 56.844 58.100 -0.484 0.000 1.020 410 Y CB 1.388 39.783 38.460 -0.109 0.000 1.282 410 Y HN 0.528 nan 8.280 nan 0.000 0.454 411 D N 2.126 121.693 120.400 -1.389 0.000 2.661 411 D HA 0.221 4.863 4.640 0.003 0.000 0.228 411 D C -1.082 174.627 176.300 -0.985 0.000 1.210 411 D CA -0.811 52.659 54.000 -0.883 0.000 0.826 411 D CB 1.188 41.951 40.800 -0.061 0.000 1.542 411 D HN 0.456 nan 8.370 nan 0.000 0.447 412 N N 1.178 119.578 118.700 -0.500 0.000 2.251 412 N HA 0.200 4.942 4.740 0.003 0.000 0.217 412 N C 1.336 176.812 175.510 -0.057 0.000 1.124 412 N CA 0.193 53.122 53.050 -0.201 0.000 0.843 412 N CB 0.417 38.881 38.487 -0.040 0.000 1.024 412 N HN 1.000 nan 8.380 nan 0.000 0.501 413 G N -1.133 107.633 108.800 -0.057 0.000 2.234 413 G HA2 -0.350 3.612 3.960 0.003 0.000 0.260 413 G HA3 -0.350 3.612 3.960 0.003 0.000 0.260 413 G C 0.560 175.467 174.900 0.012 0.000 0.987 413 G CA 0.723 45.836 45.100 0.022 0.000 0.625 413 G HN 0.626 nan 8.290 nan 0.000 0.532 414 S N -0.891 114.798 115.700 -0.019 0.000 3.375 414 S HA 0.408 4.879 4.470 0.003 0.000 0.178 414 S C 0.996 175.499 174.600 -0.161 0.000 0.868 414 S CA 0.692 58.860 58.200 -0.052 0.000 1.129 414 S CB 0.287 63.535 63.200 0.081 0.000 1.035 414 S HN 0.280 nan 8.310 nan 0.000 0.840 415 N N 1.187 119.756 118.700 -0.218 0.000 2.305 415 N HA 0.260 5.002 4.740 0.003 0.000 0.248 415 N C -1.252 174.105 175.510 -0.256 0.000 1.290 415 N CA 0.056 52.955 53.050 -0.252 0.000 0.873 415 N CB 1.118 39.436 38.487 -0.282 0.000 1.261 415 N HN 0.461 nan 8.380 nan 0.000 0.504 416 Q N 1.646 121.267 119.800 -0.298 0.000 2.394 416 Q HA 0.412 4.754 4.340 0.003 0.000 0.259 416 Q C -0.298 175.571 176.000 -0.218 0.000 1.021 416 Q CA -0.515 55.046 55.803 -0.403 0.000 0.805 416 Q CB 2.389 30.536 28.738 -0.985 0.000 1.226 416 Q HN 0.064 nan 8.270 nan 0.000 0.476 417 V N -1.121 118.808 119.914 0.025 0.000 3.126 417 V HA 1.055 5.177 4.120 0.003 0.000 0.314 417 V C -1.141 175.014 176.094 0.103 0.000 1.138 417 V CA -0.871 61.385 62.300 -0.072 0.000 1.034 417 V CB 2.012 33.691 31.823 -0.240 0.000 1.075 417 V HN 0.740 nan 8.190 nan 0.000 0.442 418 A N 1.837 124.546 122.820 -0.184 0.000 2.594 418 A HA 0.942 5.263 4.320 0.003 0.000 0.296 418 A C -1.245 176.177 177.584 -0.270 0.000 1.056 418 A CA -0.136 51.711 52.037 -0.317 0.000 0.693 418 A CB 1.427 20.184 19.000 -0.405 0.000 1.278 418 A HN 2.426 nan 8.150 nan 0.000 0.408 419 F N -0.579 119.077 119.950 -0.490 0.000 2.713 419 F HA 0.898 5.426 4.527 0.003 0.000 0.311 419 F C 0.019 175.687 175.800 -0.220 0.000 1.141 419 F CA -0.313 57.574 58.000 -0.187 0.000 0.939 419 F CB 0.800 39.852 39.000 0.088 0.000 1.325 419 F HN 1.148 nan 8.300 nan 0.000 0.453 420 G N 0.405 109.413 108.800 0.348 0.000 3.013 420 G HA2 0.695 4.657 3.960 0.003 0.000 0.278 420 G HA3 0.695 4.657 3.960 0.003 0.000 0.278 420 G C -1.563 173.551 174.900 0.357 0.000 1.353 420 G CA -1.316 44.024 45.100 0.400 0.000 1.043 420 G HN 0.594 nan 8.290 nan 0.000 0.523 421 R N 0.180 120.840 120.500 0.268 0.000 2.415 421 R HA 0.486 4.828 4.340 0.003 0.000 0.292 421 R C 0.772 177.135 176.300 0.105 0.000 1.295 421 R CA 0.061 56.282 56.100 0.202 0.000 1.137 421 R CB 0.400 30.813 30.300 0.189 0.000 1.135 421 R HN 1.340 nan 8.270 nan 0.000 0.560 422 G N 3.589 112.448 108.800 0.098 0.000 2.596 422 G HA2 -0.432 3.529 3.960 0.003 0.000 0.295 422 G HA3 -0.432 3.529 3.960 0.003 0.000 0.295 422 G C 0.229 175.155 174.900 0.043 0.000 1.240 422 G CA 0.578 45.713 45.100 0.059 0.000 0.985 422 G HN 0.784 nan 8.290 nan 0.000 0.555 423 N N -0.170 118.543 118.700 0.022 0.000 2.328 423 N HA 0.369 5.111 4.740 0.003 0.000 0.247 423 N C 1.292 176.805 175.510 0.005 0.000 1.165 423 N CA -0.273 52.783 53.050 0.010 0.000 0.873 423 N CB 0.431 38.925 38.487 0.011 0.000 1.125 423 N HN 0.510 nan 8.380 nan 0.000 0.513 424 R N -0.253 120.241 120.500 -0.011 0.000 2.394 424 R HA 0.263 4.605 4.340 0.003 0.000 0.220 424 R C 0.245 176.491 176.300 -0.090 0.000 0.887 424 R CA 0.180 56.255 56.100 -0.043 0.000 1.034 424 R CB 1.410 31.658 30.300 -0.086 0.000 1.179 424 R HN 0.241 nan 8.270 nan 0.000 0.561 425 G N 0.554 109.315 108.800 -0.065 0.000 2.673 425 G HA2 0.512 4.474 3.960 0.003 0.000 0.292 425 G HA3 0.512 4.474 3.960 0.003 0.000 0.292 425 G C -2.115 172.941 174.900 0.261 0.000 1.450 425 G CA -0.398 44.677 45.100 -0.042 0.000 0.837 425 G HN 0.001 nan 8.290 nan 0.000 0.505 426 F N 0.588 120.623 119.950 0.141 0.000 2.615 426 F HA 0.765 5.294 4.527 0.003 0.000 0.312 426 F C -1.176 174.542 175.800 -0.137 0.000 1.119 426 F CA -1.033 56.952 58.000 -0.026 0.000 0.979 426 F CB 1.903 40.842 39.000 -0.102 0.000 1.266 426 F HN 0.525 nan 8.300 nan 0.000 0.444 427 I N 5.566 125.578 120.570 -0.929 0.000 2.689 427 I HA 0.784 4.956 4.170 0.003 0.000 0.299 427 I C -1.694 173.688 176.117 -1.225 0.000 1.059 427 I CA -0.852 59.861 61.300 -0.979 0.000 1.055 427 I CB 1.988 39.390 38.000 -0.997 0.000 1.243 427 I HN 0.378 nan 8.210 nan 0.000 0.425 428 V N 6.593 125.858 119.914 -1.083 0.000 2.709 428 V HA 0.521 4.643 4.120 0.003 0.000 0.308 428 V C -1.135 174.535 176.094 -0.708 0.000 1.062 428 V CA -0.507 61.258 62.300 -0.893 0.000 0.901 428 V CB 1.799 32.956 31.823 -1.110 0.000 1.003 428 V HN 0.469 nan 8.190 nan 0.000 0.425 429 F N 2.548 122.452 119.950 -0.077 0.000 2.540 429 F HA 0.590 5.119 4.527 0.003 0.000 0.317 429 F C 0.074 175.983 175.800 0.182 0.000 1.104 429 F CA -0.658 57.365 58.000 0.039 0.000 0.913 429 F CB 2.014 40.996 39.000 -0.030 0.000 1.170 429 F HN 0.471 nan 8.300 nan 0.000 0.450 430 N N 1.863 120.752 118.700 0.314 0.000 2.573 430 N HA 0.217 4.959 4.740 0.003 0.000 0.262 430 N C -0.973 174.547 175.510 0.016 0.000 1.029 430 N CA -0.271 52.898 53.050 0.198 0.000 0.882 430 N CB 0.605 39.243 38.487 0.252 0.000 1.204 430 N HN 0.549 nan 8.380 nan 0.000 0.519 431 N N 2.036 120.671 118.700 -0.108 0.000 2.282 431 N HA 0.194 4.936 4.740 0.003 0.000 0.240 431 N C -1.176 174.169 175.510 -0.275 0.000 1.182 431 N CA -0.188 52.767 53.050 -0.158 0.000 0.874 431 N CB 0.339 38.725 38.487 -0.169 0.000 1.126 431 N HN 0.507 nan 8.380 nan 0.000 0.516 432 D N -0.581 119.548 120.400 -0.451 0.000 2.387 432 D HA 0.179 4.821 4.640 0.003 0.000 0.255 432 D C -0.131 175.812 176.300 -0.595 0.000 1.081 432 D CA -0.202 53.328 54.000 -0.783 0.000 0.994 432 D CB 1.020 40.810 40.800 -1.683 0.000 1.127 432 D HN 0.064 nan 8.370 nan 0.000 0.513 433 D N 0.888 121.031 120.400 -0.427 0.000 2.504 433 D HA 0.126 4.768 4.640 0.003 0.000 0.243 433 D C -0.049 176.396 176.300 0.241 0.000 1.203 433 D CA 0.050 54.052 54.000 0.003 0.000 0.847 433 D CB -0.121 40.779 40.800 0.167 0.000 0.973 433 D HN 0.317 nan 8.370 nan 0.000 0.490 434 W N -1.642 119.676 121.300 0.030 0.000 2.988 434 W HA 0.406 5.068 4.660 0.003 0.000 0.355 434 W C -0.673 175.886 176.519 0.068 0.000 1.233 434 W CA -1.037 56.332 57.345 0.041 0.000 1.176 434 W CB -0.123 29.355 29.460 0.030 0.000 1.477 434 W HN -0.432 nan 8.180 nan 0.000 0.582 435 T N 2.749 117.499 114.554 0.326 0.000 2.919 435 T HA 0.207 4.559 4.350 0.003 0.000 0.302 435 T C -1.139 173.753 174.700 0.321 0.000 1.031 435 T CA 0.155 62.399 62.100 0.241 0.000 1.127 435 T CB 0.303 69.299 68.868 0.213 0.000 0.952 435 T HN 0.331 nan 8.240 nan 0.000 0.540 436 F N 3.699 123.681 119.950 0.054 0.000 2.303 436 F HA 0.513 5.041 4.527 0.003 0.000 0.368 436 F C 0.059 175.881 175.800 0.036 0.000 1.105 436 F CA -1.565 56.461 58.000 0.043 0.000 1.153 436 F CB 0.180 39.162 39.000 -0.030 0.000 1.362 436 F HN 0.405 nan 8.300 nan 0.000 0.511 437 S N 7.475 123.423 115.700 0.413 0.000 2.707 437 S HA 0.804 5.276 4.470 0.003 0.000 0.312 437 S C -1.614 173.109 174.600 0.205 0.000 1.116 437 S CA -0.423 57.887 58.200 0.184 0.000 1.078 437 S CB 0.442 63.792 63.200 0.249 0.000 0.997 437 S HN 0.687 nan 8.310 nan 0.000 0.477 438 L N 3.758 124.962 121.223 -0.031 0.000 2.710 438 L HA 0.574 4.916 4.340 0.003 0.000 0.260 438 L C -0.824 176.037 176.870 -0.014 0.000 0.993 438 L CA -0.034 54.853 54.840 0.078 0.000 0.877 438 L CB 2.038 44.195 42.059 0.162 0.000 1.461 438 L HN 0.516 nan 8.230 nan 0.000 0.413 439 T N 3.956 118.579 114.554 0.115 0.000 2.743 439 T HA 0.678 5.029 4.350 0.003 0.000 0.293 439 T C -0.445 174.288 174.700 0.054 0.000 0.945 439 T CA -0.062 62.102 62.100 0.106 0.000 1.030 439 T CB 0.075 69.013 68.868 0.118 0.000 0.912 439 T HN 0.390 nan 8.240 nan 0.000 0.483 440 L N 2.821 124.099 121.223 0.092 0.000 2.354 440 L HA 0.529 4.871 4.340 0.003 0.000 0.269 440 L C 0.037 176.876 176.870 -0.052 0.000 1.005 440 L CA -1.299 53.571 54.840 0.051 0.000 0.819 440 L CB 1.990 44.135 42.059 0.144 0.000 1.311 440 L HN 0.409 nan 8.230 nan 0.000 0.423 441 Q N 0.678 120.421 119.800 -0.095 0.000 2.296 441 Q HA 0.119 4.460 4.340 0.003 0.000 0.263 441 Q C 0.633 176.311 176.000 -0.537 0.000 1.026 441 Q CA 0.200 55.890 55.803 -0.189 0.000 0.912 441 Q CB 1.218 29.913 28.738 -0.071 0.000 1.198 441 Q HN 0.709 nan 8.270 nan 0.000 0.407 442 T N 0.321 114.446 114.554 -0.715 0.000 3.037 442 T HA 0.245 4.597 4.350 0.003 0.000 0.252 442 T C 1.295 175.644 174.700 -0.585 0.000 1.073 442 T CA 0.331 61.646 62.100 -1.308 0.000 1.091 442 T CB -0.092 68.233 68.868 -0.905 0.000 0.935 442 T HN 1.029 nan 8.240 nan 0.000 0.488 443 G N 1.436 110.055 108.800 -0.301 0.000 2.155 443 G HA2 -0.205 3.756 3.960 0.003 0.000 0.257 443 G HA3 -0.205 3.756 3.960 0.003 0.000 0.257 443 G C -0.093 174.746 174.900 -0.102 0.000 0.983 443 G CA 0.469 45.489 45.100 -0.133 0.000 0.676 443 G HN 0.656 nan 8.290 nan 0.000 0.528 444 L N 1.002 122.133 121.223 -0.152 0.000 2.334 444 L HA 0.576 4.917 4.340 0.003 0.000 0.270 444 L C -1.556 175.308 176.870 -0.010 0.000 1.018 444 L CA -2.509 52.272 54.840 -0.097 0.000 0.811 444 L CB 1.430 43.328 42.059 -0.268 0.000 1.271 444 L HN -0.092 nan 8.230 nan 0.000 0.443 445 P HA 0.114 nan 4.420 nan 0.000 0.274 445 P C -0.678 176.716 177.300 0.156 0.000 1.231 445 P CA -0.408 62.749 63.100 0.095 0.000 0.790 445 P CB 0.838 32.590 31.700 0.087 0.000 0.951 446 A N 1.733 124.607 122.820 0.090 0.000 2.561 446 A HA 0.463 4.785 4.320 0.003 0.000 0.234 446 A C 0.878 178.511 177.584 0.081 0.000 1.055 446 A CA 1.211 53.303 52.037 0.091 0.000 0.756 446 A CB -1.090 17.935 19.000 0.043 0.000 0.986 446 A HN 0.911 nan 8.150 nan 0.000 0.505 447 G N -0.068 108.784 108.800 0.086 0.000 2.341 447 G HA2 0.454 4.416 3.960 0.003 0.000 0.293 447 G HA3 0.454 4.416 3.960 0.003 0.000 0.293 447 G C -0.779 174.057 174.900 -0.105 0.000 1.298 447 G CA -0.176 44.878 45.100 -0.077 0.000 0.868 447 G HN 0.986 nan 8.290 nan 0.000 0.540 448 T N 0.932 115.307 114.554 -0.299 0.000 2.749 448 T HA 0.633 4.985 4.350 0.003 0.000 0.287 448 T C -1.245 173.187 174.700 -0.447 0.000 0.970 448 T CA 0.126 61.992 62.100 -0.390 0.000 0.980 448 T CB 0.715 69.349 68.868 -0.390 0.000 0.924 448 T HN 0.373 nan 8.240 nan 0.000 0.456 449 Y N 0.703 120.821 120.300 -0.303 0.000 2.393 449 Y HA 0.405 4.956 4.550 0.003 0.000 0.341 449 Y C 0.451 176.220 175.900 -0.219 0.000 0.988 449 Y CA -1.164 56.808 58.100 -0.214 0.000 1.078 449 Y CB 0.983 39.352 38.460 -0.153 0.000 1.203 449 Y HN 0.595 nan 8.280 nan 0.000 0.453 450 C N 2.321 121.590 119.300 -0.051 0.000 2.585 450 C HA 0.141 4.602 4.460 0.003 0.000 0.406 450 C C 0.425 175.377 174.990 -0.063 0.000 1.312 450 C CA -0.693 58.278 59.018 -0.078 0.000 1.924 450 C CB -0.541 27.149 27.740 -0.083 0.000 2.578 450 C HN 0.773 nan 8.230 nan 0.000 0.580 451 D N 1.774 122.134 120.400 -0.067 0.000 2.339 451 D HA 0.156 4.798 4.640 0.003 0.000 0.256 451 D C 0.973 177.220 176.300 -0.089 0.000 1.214 451 D CA -0.351 53.604 54.000 -0.075 0.000 0.877 451 D CB 0.930 41.680 40.800 -0.084 0.000 1.111 451 D HN 0.448 nan 8.370 nan 0.000 0.478 452 V N 2.682 122.545 119.914 -0.085 0.000 3.592 452 V HA 0.012 4.134 4.120 0.003 0.000 0.272 452 V C 1.316 177.367 176.094 -0.072 0.000 1.228 452 V CA 0.355 62.628 62.300 -0.045 0.000 1.173 452 V CB -0.772 31.072 31.823 0.035 0.000 0.873 452 V HN 0.533 nan 8.190 nan 0.000 0.476 453 I N 1.813 122.279 120.570 -0.173 0.000 2.556 453 I HA 0.002 4.173 4.170 0.003 0.000 0.251 453 I C 2.758 178.747 176.117 -0.213 0.000 1.105 453 I CA 1.770 62.898 61.300 -0.288 0.000 1.436 453 I CB -0.970 36.653 38.000 -0.629 0.000 1.139 453 I HN 0.574 nan 8.210 nan 0.000 0.438 454 S N 0.155 115.745 115.700 -0.183 0.000 2.395 454 S HA 0.184 4.655 4.470 0.003 0.000 0.225 454 S C 1.171 175.726 174.600 -0.075 0.000 1.027 454 S CA 0.601 58.726 58.200 -0.126 0.000 0.965 454 S CB -0.239 62.895 63.200 -0.110 0.000 0.812 454 S HN 0.411 nan 8.310 nan 0.000 0.482 455 G N -0.163 108.599 108.800 -0.064 0.000 2.947 455 G HA2 0.586 4.548 3.960 0.003 0.000 0.293 455 G HA3 0.586 4.548 3.960 0.003 0.000 0.293 455 G C -2.119 172.769 174.900 -0.021 0.000 1.243 455 G CA -0.610 44.469 45.100 -0.036 0.000 0.802 455 G HN 0.223 nan 8.290 nan 0.000 0.560 456 D N -0.361 120.031 120.400 -0.013 0.000 2.581 456 D HA 0.314 4.955 4.640 0.003 0.000 0.232 456 D C -0.963 175.328 176.300 -0.014 0.000 1.143 456 D CA -0.533 53.467 54.000 -0.001 0.000 0.881 456 D CB 2.932 43.745 40.800 0.021 0.000 1.500 456 D HN 0.398 nan 8.370 nan 0.000 0.458 457 K N 1.661 122.053 120.400 -0.013 0.000 2.258 457 K HA 0.548 4.869 4.320 0.003 0.000 0.284 457 K C -1.031 175.561 176.600 -0.012 0.000 1.051 457 K CA -0.195 56.077 56.287 -0.026 0.000 0.923 457 K CB 0.500 32.980 32.500 -0.033 0.000 1.046 457 K HN 0.404 nan 8.250 nan 0.000 0.474 458 I N 3.534 124.094 120.570 -0.017 0.000 2.649 458 I HA 0.106 4.278 4.170 0.003 0.000 0.289 458 I C -0.681 175.427 176.117 -0.015 0.000 1.222 458 I CA -1.025 60.270 61.300 -0.009 0.000 1.046 458 I CB 1.939 39.938 38.000 -0.002 0.000 1.272 458 I HN 0.791 nan 8.210 nan 0.000 0.425 459 N N 4.493 123.185 118.700 -0.013 0.000 2.705 459 N HA -0.181 4.560 4.740 0.003 0.000 0.255 459 N C 0.869 176.365 175.510 -0.023 0.000 1.008 459 N CA 1.334 54.375 53.050 -0.015 0.000 0.742 459 N CB -0.604 37.877 38.487 -0.010 0.000 0.906 459 N HN 1.232 nan 8.380 nan 0.000 0.541 460 G N -0.556 108.226 108.800 -0.031 0.000 2.283 460 G HA2 -0.351 3.611 3.960 0.003 0.000 0.280 460 G HA3 -0.351 3.611 3.960 0.003 0.000 0.280 460 G C 0.087 174.960 174.900 -0.046 0.000 1.029 460 G CA 0.990 46.065 45.100 -0.042 0.000 0.840 460 G HN 0.855 nan 8.290 nan 0.000 0.505 461 N N -2.080 116.594 118.700 -0.044 0.000 3.020 461 N HA 0.641 5.382 4.740 0.003 0.000 0.248 461 N C -0.539 174.943 175.510 -0.048 0.000 1.480 461 N CA 0.050 53.073 53.050 -0.046 0.000 0.874 461 N CB 0.848 39.317 38.487 -0.030 0.000 1.433 461 N HN 0.249 nan 8.380 nan 0.000 0.530 462 C N 0.079 119.349 119.300 -0.050 0.000 2.435 462 C HA 0.581 5.042 4.460 0.003 0.000 0.333 462 C C 1.696 176.666 174.990 -0.033 0.000 1.202 462 C CA -0.363 58.626 59.018 -0.049 0.000 1.830 462 C CB 0.967 28.667 27.740 -0.067 0.000 2.326 462 C HN 0.857 nan 8.230 nan 0.000 0.507 463 T N -1.434 113.104 114.554 -0.028 0.000 3.044 463 T HA 0.315 4.667 4.350 0.003 0.000 0.250 463 T C 0.795 175.481 174.700 -0.024 0.000 1.081 463 T CA 0.652 62.741 62.100 -0.020 0.000 1.040 463 T CB 0.143 69.004 68.868 -0.012 0.000 0.962 463 T HN 0.872 nan 8.240 nan 0.000 0.506 464 G N 0.936 109.716 108.800 -0.034 0.000 3.234 464 G HA2 0.673 4.635 3.960 0.003 0.000 0.159 464 G HA3 0.673 4.635 3.960 0.003 0.000 0.159 464 G C -0.657 174.219 174.900 -0.041 0.000 1.175 464 G CA -1.246 43.831 45.100 -0.039 0.000 0.900 464 G HN 0.398 nan 8.290 nan 0.000 0.621 465 I N 0.904 121.445 120.570 -0.049 0.000 2.634 465 I HA 0.186 4.357 4.170 0.003 0.000 0.284 465 I C 0.134 176.214 176.117 -0.062 0.000 1.124 465 I CA 0.375 61.650 61.300 -0.042 0.000 1.417 465 I CB 0.939 38.912 38.000 -0.045 0.000 1.396 465 I HN 0.144 nan 8.210 nan 0.000 0.571 466 K N 6.135 126.497 120.400 -0.063 0.000 2.221 466 K HA 0.589 4.911 4.320 0.003 0.000 0.258 466 K C -1.076 175.396 176.600 -0.213 0.000 0.944 466 K CA -0.769 55.413 56.287 -0.174 0.000 0.823 466 K CB 2.081 34.442 32.500 -0.232 0.000 1.113 466 K HN 0.333 nan 8.250 nan 0.000 0.431 467 I N 3.263 123.657 120.570 -0.293 0.000 2.433 467 I HA 0.256 4.427 4.170 0.003 0.000 0.292 467 I C -0.814 175.103 176.117 -0.334 0.000 1.001 467 I CA -0.850 60.299 61.300 -0.252 0.000 1.119 467 I CB 1.105 38.977 38.000 -0.215 0.000 1.289 467 I HN 0.521 nan 8.210 nan 0.000 0.438 468 Y N 4.828 125.064 120.300 -0.106 0.000 2.417 468 Y HA 0.399 4.950 4.550 0.003 0.000 0.336 468 Y C 0.252 176.117 175.900 -0.058 0.000 0.961 468 Y CA -0.883 57.190 58.100 -0.045 0.000 1.215 468 Y CB 1.366 39.791 38.460 -0.059 0.000 1.120 468 Y HN 0.163 nan 8.280 nan 0.000 0.499 469 V N 4.300 124.284 119.914 0.117 0.000 2.385 469 V HA 0.264 4.386 4.120 0.003 0.000 0.269 469 V C 0.397 176.534 176.094 0.072 0.000 1.043 469 V CA -0.685 61.648 62.300 0.056 0.000 0.906 469 V CB 0.686 32.551 31.823 0.070 0.000 0.995 469 V HN 0.906 nan 8.190 nan 0.000 0.467 470 S N 2.925 118.644 115.700 0.031 0.000 2.640 470 S HA 0.160 4.632 4.470 0.003 0.000 0.262 470 S C 0.890 175.501 174.600 0.017 0.000 1.232 470 S CA -0.410 57.806 58.200 0.026 0.000 0.988 470 S CB 0.585 63.789 63.200 0.007 0.000 1.034 470 S HN 0.642 nan 8.310 nan 0.000 0.569 471 D N 1.285 121.692 120.400 0.012 0.000 2.182 471 D HA -0.094 4.548 4.640 0.003 0.000 0.201 471 D C 1.127 177.428 176.300 0.002 0.000 0.986 471 D CA 1.667 55.672 54.000 0.008 0.000 0.847 471 D CB -0.539 40.264 40.800 0.005 0.000 0.942 471 D HN 0.843 nan 8.370 nan 0.000 0.467 472 D N -1.497 118.901 120.400 -0.004 0.000 2.328 472 D HA 0.172 4.813 4.640 0.003 0.000 0.226 472 D C 1.417 177.701 176.300 -0.026 0.000 1.066 472 D CA 0.601 54.595 54.000 -0.010 0.000 0.861 472 D CB -0.127 40.669 40.800 -0.007 0.000 0.912 472 D HN 0.150 nan 8.370 nan 0.000 0.521 473 G N -0.043 108.738 108.800 -0.031 0.000 2.159 473 G HA2 -0.314 3.648 3.960 0.003 0.000 0.256 473 G HA3 -0.314 3.648 3.960 0.003 0.000 0.256 473 G C 0.123 174.957 174.900 -0.110 0.000 0.977 473 G CA 0.185 45.243 45.100 -0.068 0.000 0.652 473 G HN 0.464 nan 8.290 nan 0.000 0.531 474 K N 0.318 120.674 120.400 -0.073 0.000 2.110 474 K HA 0.764 5.085 4.320 0.003 0.000 0.263 474 K C 0.100 176.657 176.600 -0.072 0.000 0.975 474 K CA 0.169 56.410 56.287 -0.076 0.000 0.895 474 K CB 1.889 34.368 32.500 -0.035 0.000 1.060 474 K HN 0.686 nan 8.250 nan 0.000 0.448 475 A N 1.623 124.386 122.820 -0.094 0.000 2.572 475 A HA 0.328 4.650 4.320 0.003 0.000 0.295 475 A C -1.751 175.685 177.584 -0.248 0.000 1.072 475 A CA -0.717 51.211 52.037 -0.183 0.000 0.691 475 A CB 0.997 19.798 19.000 -0.331 0.000 1.291 475 A HN 0.846 nan 8.150 nan 0.000 0.404 476 H N 0.163 119.027 119.070 -0.343 0.000 2.525 476 H HA 0.687 5.245 4.556 0.003 0.000 0.339 476 H C -1.560 173.444 175.328 -0.540 0.000 1.109 476 H CA 0.080 55.960 56.048 -0.279 0.000 1.352 476 H CB 0.402 30.072 29.762 -0.153 0.000 1.461 476 H HN 0.406 nan 8.280 nan 0.000 0.533 477 F N 2.010 121.488 119.950 -0.787 0.000 2.540 477 F HA 0.360 4.888 4.527 0.003 0.000 0.317 477 F C -0.214 175.168 175.800 -0.697 0.000 1.104 477 F CA -0.693 56.948 58.000 -0.599 0.000 0.913 477 F CB 2.248 40.897 39.000 -0.584 0.000 1.170 477 F HN 0.463 nan 8.300 nan 0.000 0.450 478 S N 4.490 120.075 115.700 -0.192 0.000 2.496 478 S HA 0.608 5.079 4.470 0.003 0.000 0.221 478 S C -1.125 173.458 174.600 -0.029 0.000 1.260 478 S CA -0.345 57.810 58.200 -0.074 0.000 1.181 478 S CB -0.156 63.090 63.200 0.077 0.000 1.136 478 S HN 0.498 nan 8.310 nan 0.000 0.467 479 I N 3.449 123.995 120.570 -0.041 0.000 2.354 479 I HA 0.325 4.497 4.170 0.003 0.000 0.286 479 I C 0.664 176.821 176.117 0.066 0.000 1.007 479 I CA -0.564 60.734 61.300 -0.003 0.000 1.167 479 I CB 1.699 39.677 38.000 -0.037 0.000 1.320 479 I HN 0.513 nan 8.210 nan 0.000 0.458 480 S N 4.979 120.712 115.700 0.055 0.000 2.568 480 S HA 0.012 4.484 4.470 0.003 0.000 0.282 480 S C 1.490 176.122 174.600 0.054 0.000 1.338 480 S CA -0.486 57.754 58.200 0.067 0.000 1.045 480 S CB 0.499 63.732 63.200 0.054 0.000 0.873 480 S HN 0.775 nan 8.310 nan 0.000 0.516 481 N N 2.227 120.957 118.700 0.050 0.000 2.512 481 N HA -0.093 4.649 4.740 0.003 0.000 0.183 481 N C 1.005 176.528 175.510 0.023 0.000 1.073 481 N CA 0.971 54.029 53.050 0.012 0.000 0.911 481 N CB -0.351 38.133 38.487 -0.006 0.000 0.964 481 N HN 0.550 nan 8.380 nan 0.000 0.447 482 S N -1.375 114.346 115.700 0.036 0.000 2.568 482 S HA 0.519 4.991 4.470 0.003 0.000 0.232 482 S C 0.675 175.293 174.600 0.029 0.000 0.975 482 S CA -0.570 57.650 58.200 0.033 0.000 0.949 482 S CB 0.032 63.253 63.200 0.035 0.000 0.829 482 S HN 0.463 nan 8.310 nan 0.000 0.479 483 A N 1.583 124.421 122.820 0.031 0.000 2.483 483 A HA 0.311 4.633 4.320 0.003 0.000 0.238 483 A C 1.172 178.774 177.584 0.029 0.000 1.070 483 A CA -0.111 51.940 52.037 0.023 0.000 0.770 483 A CB 0.038 19.049 19.000 0.018 0.000 1.008 483 A HN 0.555 nan 8.150 nan 0.000 0.497 484 E N 0.450 120.659 120.200 0.014 0.000 2.110 484 E HA -0.141 4.210 4.350 0.003 0.000 0.193 484 E C -0.509 176.120 176.600 0.048 0.000 0.988 484 E CA 1.200 57.611 56.400 0.018 0.000 0.804 484 E CB 0.137 29.832 29.700 -0.007 0.000 0.745 484 E HN 0.709 nan 8.360 nan 0.000 0.458 485 D N 0.657 121.078 120.400 0.035 0.000 2.408 485 D HA 0.109 4.751 4.640 0.003 0.000 0.261 485 D C -2.278 174.074 176.300 0.088 0.000 1.190 485 D CA -1.344 52.707 54.000 0.085 0.000 0.910 485 D CB 1.578 42.315 40.800 -0.105 0.000 1.097 485 D HN 0.156 nan 8.370 nan 0.000 0.522 486 P HA 0.055 nan 4.420 nan 0.000 0.261 486 P C -0.740 176.726 177.300 0.277 0.000 1.650 486 P CA -0.095 63.117 63.100 0.187 0.000 0.846 486 P CB -0.847 30.941 31.700 0.148 0.000 1.758 487 F N -1.537 118.340 119.950 -0.123 0.000 2.641 487 F HA 0.657 5.186 4.527 0.003 0.000 0.308 487 F C -1.465 174.135 175.800 -0.334 0.000 1.105 487 F CA -2.211 55.595 58.000 -0.323 0.000 0.964 487 F CB 0.771 39.475 39.000 -0.493 0.000 1.294 487 F HN -0.309 nan 8.300 nan 0.000 0.442 488 I N 2.243 122.579 120.570 -0.389 0.000 2.608 488 I HA 0.845 5.017 4.170 0.003 0.000 0.295 488 I C -0.792 175.102 176.117 -0.372 0.000 1.049 488 I CA -1.211 59.879 61.300 -0.349 0.000 1.063 488 I CB 2.164 40.072 38.000 -0.155 0.000 1.248 488 I HN 1.037 nan 8.210 nan 0.000 0.424 489 A N 6.957 129.624 122.820 -0.254 0.000 2.455 489 A HA 0.902 5.224 4.320 0.003 0.000 0.300 489 A C -1.038 176.549 177.584 0.004 0.000 1.040 489 A CA -0.464 51.462 52.037 -0.185 0.000 0.697 489 A CB 1.538 20.343 19.000 -0.324 0.000 1.265 489 A HN 0.698 nan 8.150 nan 0.000 0.407 490 I N -0.278 120.372 120.570 0.133 0.000 2.865 490 I HA 0.935 5.107 4.170 0.003 0.000 0.302 490 I C -0.755 175.432 176.117 0.117 0.000 1.140 490 I CA -0.979 60.344 61.300 0.038 0.000 1.021 490 I CB 2.489 40.467 38.000 -0.037 0.000 1.233 490 I HN 0.960 nan 8.210 nan 0.000 0.427 491 H N 2.520 121.667 119.070 0.129 0.000 2.960 491 H HA 0.727 5.285 4.556 0.003 0.000 0.323 491 H C 0.359 175.774 175.328 0.145 0.000 1.326 491 H CA -0.414 55.624 56.048 -0.017 0.000 1.124 491 H CB 1.088 30.681 29.762 -0.282 0.000 1.853 491 H HN 0.678 nan 8.280 nan 0.000 0.536 492 A N 0.107 123.113 122.820 0.310 0.000 1.997 492 A HA -0.230 4.092 4.320 0.003 0.000 0.221 492 A C 1.495 179.214 177.584 0.225 0.000 1.172 492 A CA 2.127 54.319 52.037 0.258 0.000 0.645 492 A CB -0.845 18.220 19.000 0.109 0.000 0.813 492 A HN 0.800 nan 8.150 nan 0.000 0.454 493 E N -0.449 119.981 120.200 0.383 0.000 2.479 493 E HA -0.005 4.347 4.350 0.003 0.000 0.193 493 E C 1.544 178.250 176.600 0.176 0.000 1.049 493 E CA 0.564 57.110 56.400 0.243 0.000 0.870 493 E CB 0.086 29.895 29.700 0.181 0.000 0.944 493 E HN 0.755 nan 8.360 nan 0.000 0.492 494 S N 0.376 116.098 115.700 0.037 0.000 2.540 494 S HA 0.077 4.549 4.470 0.003 0.000 0.218 494 S C 0.644 175.179 174.600 -0.108 0.000 0.977 494 S CA -0.396 57.725 58.200 -0.130 0.000 0.918 494 S CB 0.055 63.010 63.200 -0.408 0.000 0.806 494 S HN -0.020 nan 8.310 nan 0.000 0.496 495 K N 1.736 122.040 120.400 -0.159 0.000 2.249 495 K HA 0.370 4.692 4.320 0.003 0.000 0.280 495 K C -0.181 176.230 176.600 -0.316 0.000 1.033 495 K CA -0.574 55.408 56.287 -0.509 0.000 0.946 495 K CB 0.494 32.548 32.500 -0.744 0.000 1.005 495 K HN 0.299 nan 8.250 nan 0.000 0.469 496 L N 0.000 121.026 121.223 -0.328 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.718 54.840 -0.204 0.000 0.813 496 L CB 0.000 41.952 42.059 -0.179 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502