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 2g7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEXXXXPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHD VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAEHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DVASTLNKAK DATA SEQUENCE SIIGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVNFFKVI NRKTYLNFDK AVFRINIVPD ENYTIKDGFN LKGANLSTNF DATA SEQUENCE NGQNTEINSR NFTRLKNFT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.755 32.600 0.259 0.000 1.302 2 F N 1.701 121.554 119.950 -0.161 0.000 2.134 2 F HA 0.231 5.808 4.527 1.749 0.000 0.299 2 F C 0.393 176.148 175.800 -0.075 0.000 1.097 2 F CA 1.633 59.377 58.000 -0.427 0.000 1.264 2 F CB 0.277 38.857 39.000 -0.701 0.000 1.001 2 F HN -0.067 nan 8.300 nan 0.000 0.479 3 V N 2.183 122.107 119.914 0.016 0.000 2.257 3 V HA 0.125 5.299 4.120 1.757 0.000 0.269 3 V C 0.788 176.859 176.094 -0.038 0.000 1.040 3 V CA -0.517 61.774 62.300 -0.016 0.000 0.813 3 V CB 0.566 32.452 31.823 0.105 0.000 1.065 3 V HN 0.256 nan 8.190 nan 0.000 0.457 4 N N 3.760 122.399 118.700 -0.101 0.000 2.520 4 N HA -0.040 5.754 4.740 1.757 0.000 0.185 4 N C 0.577 175.997 175.510 -0.150 0.000 1.068 4 N CA 0.602 53.589 53.050 -0.105 0.000 0.911 4 N CB 0.401 38.815 38.487 -0.122 0.000 0.961 4 N HN 0.790 nan 8.380 nan 0.000 0.446 5 K N 0.032 120.287 120.400 -0.242 0.000 2.435 5 K HA 0.246 5.621 4.320 1.757 0.000 0.251 5 K C -0.675 175.646 176.600 -0.466 0.000 0.954 5 K CA -0.938 55.125 56.287 -0.373 0.000 0.820 5 K CB 1.266 33.455 32.500 -0.519 0.000 1.292 5 K HN -0.080 nan 8.250 nan 0.000 0.436 6 Q N 1.473 121.055 119.800 -0.363 0.000 2.286 6 Q HA 0.302 5.696 4.340 1.757 0.000 0.257 6 Q C -1.451 174.337 176.000 -0.354 0.000 0.941 6 Q CA -0.385 55.272 55.803 -0.243 0.000 0.912 6 Q CB 0.473 29.142 28.738 -0.116 0.000 1.192 6 Q HN 0.438 nan 8.270 nan 0.000 0.410 7 F N 2.008 121.943 119.950 -0.026 0.000 2.458 7 F HA 0.432 6.287 4.527 2.213 0.000 0.336 7 F C -0.091 175.669 175.800 -0.067 0.000 1.114 7 F CA -0.879 57.098 58.000 -0.037 0.000 0.987 7 F CB 1.835 40.780 39.000 -0.092 0.000 1.130 7 F HN 0.574 nan 8.300 nan 0.000 0.458 8 N N 2.477 121.289 118.700 0.187 0.000 2.342 8 N HA 0.071 5.866 4.740 1.757 0.000 0.293 8 N C 0.546 176.131 175.510 0.125 0.000 1.026 8 N CA -0.546 52.574 53.050 0.117 0.000 0.857 8 N CB 1.423 39.971 38.487 0.102 0.000 1.256 8 N HN 0.664 nan 8.380 nan 0.000 0.484 9 Y N 2.819 123.101 120.300 -0.029 0.000 2.193 9 Y HA -0.173 5.403 4.550 1.709 0.000 0.285 9 Y C 1.394 177.423 175.900 0.215 0.000 1.166 9 Y CA 1.919 60.031 58.100 0.021 0.000 1.181 9 Y CB 0.232 38.695 38.460 0.006 0.000 0.976 9 Y HN 0.438 nan 8.280 nan 0.000 0.520 10 K N 0.546 120.995 120.400 0.081 0.000 2.505 10 K HA -0.016 5.358 4.320 1.757 0.000 0.192 10 K C -0.276 176.344 176.600 0.032 0.000 1.025 10 K CA 0.092 56.391 56.287 0.019 0.000 1.086 10 K CB -0.093 32.465 32.500 0.096 0.000 0.840 10 K HN 0.229 nan 8.250 nan 0.000 0.514 11 D N 3.139 123.594 120.400 0.092 0.000 2.455 11 D HA 0.011 5.705 4.640 1.757 0.000 0.241 11 D C -2.147 174.181 176.300 0.046 0.000 1.138 11 D CA -1.331 52.731 54.000 0.103 0.000 0.877 11 D CB 0.575 41.495 40.800 0.201 0.000 1.187 11 D HN 0.089 nan 8.370 nan 0.000 0.451 12 P HA -0.030 nan 4.420 nan 0.000 0.269 12 P C -0.055 177.235 177.300 -0.017 0.000 1.209 12 P CA -0.432 62.672 63.100 0.006 0.000 0.776 12 P CB 0.594 32.303 31.700 0.015 0.000 0.876 13 V N 0.287 120.179 119.914 -0.037 0.000 2.715 13 V HA 0.169 5.343 4.120 1.757 0.000 0.299 13 V C 0.938 177.017 176.094 -0.025 0.000 1.054 13 V CA 0.060 62.320 62.300 -0.067 0.000 1.077 13 V CB -0.081 31.721 31.823 -0.035 0.000 0.972 13 V HN 0.703 nan 8.190 nan 0.000 0.484 14 N N 1.577 120.259 118.700 -0.029 0.000 2.159 14 N HA 0.321 6.116 4.740 1.757 0.000 0.217 14 N C 1.173 176.677 175.510 -0.010 0.000 1.223 14 N CA 0.334 53.376 53.050 -0.012 0.000 0.896 14 N CB 0.817 39.301 38.487 -0.005 0.000 1.064 14 N HN 1.598 nan 8.380 nan 0.000 0.518 15 G N -0.545 108.248 108.800 -0.012 0.000 2.168 15 G HA2 -0.304 4.710 3.960 1.757 0.000 0.263 15 G HA3 -0.304 4.710 3.960 1.757 0.000 0.263 15 G C 0.494 175.415 174.900 0.034 0.000 0.977 15 G CA 0.868 45.969 45.100 0.001 0.000 0.659 15 G HN 0.275 nan 8.290 nan 0.000 0.533 16 V N 0.478 120.409 119.914 0.029 0.000 3.240 16 V HA 0.200 5.374 4.120 1.757 0.000 0.218 16 V C 1.936 178.037 176.094 0.011 0.000 1.190 16 V CA 1.749 64.069 62.300 0.035 0.000 1.280 16 V CB 0.129 31.951 31.823 -0.001 0.000 1.244 16 V HN 0.433 nan 8.190 nan 0.000 0.512 17 D N -0.572 119.793 120.400 -0.058 0.000 2.433 17 D HA 0.192 5.886 4.640 1.757 0.000 0.211 17 D C 0.247 176.414 176.300 -0.221 0.000 1.114 17 D CA 0.258 54.133 54.000 -0.209 0.000 0.837 17 D CB 0.555 41.302 40.800 -0.088 0.000 0.984 17 D HN 0.433 nan 8.370 nan 0.000 0.505 18 I N 0.918 121.411 120.570 -0.129 0.000 2.497 18 I HA 0.653 5.877 4.170 1.757 0.000 0.284 18 I C -0.766 175.205 176.117 -0.243 0.000 1.060 18 I CA -0.711 60.402 61.300 -0.311 0.000 1.071 18 I CB 1.864 39.758 38.000 -0.178 0.000 1.216 18 I HN 0.053 nan 8.210 nan 0.000 0.442 19 A N 4.748 127.394 122.820 -0.290 0.000 2.599 19 A HA 0.725 6.099 4.320 1.757 0.000 0.290 19 A C -2.037 175.354 177.584 -0.321 0.000 1.101 19 A CA -0.498 51.419 52.037 -0.199 0.000 0.674 19 A CB 1.093 20.082 19.000 -0.018 0.000 1.277 19 A HN 0.478 nan 8.150 nan 0.000 0.419 20 Y N 0.280 120.484 120.300 -0.159 0.000 2.316 20 Y HA 0.514 6.148 4.550 1.807 0.000 0.331 20 Y C 0.476 176.272 175.900 -0.172 0.000 1.083 20 Y CA 0.373 58.381 58.100 -0.154 0.000 1.206 20 Y CB 1.256 39.634 38.460 -0.138 0.000 1.195 20 Y HN 0.706 nan 8.280 nan 0.000 0.497 21 I N -0.254 120.285 120.570 -0.052 0.000 3.145 21 I HA 0.697 5.921 4.170 1.757 0.000 0.313 21 I C -1.576 174.498 176.117 -0.072 0.000 1.122 21 I CA -1.606 59.627 61.300 -0.112 0.000 0.987 21 I CB 2.377 40.214 38.000 -0.273 0.000 1.236 21 I HN 0.346 nan 8.210 nan 0.000 0.453 22 K N 3.174 123.549 120.400 -0.042 0.000 2.427 22 K HA 0.646 6.020 4.320 1.757 0.000 0.252 22 K C -1.429 175.118 176.600 -0.088 0.000 0.931 22 K CA -0.600 55.658 56.287 -0.050 0.000 0.793 22 K CB 2.569 35.098 32.500 0.049 0.000 1.211 22 K HN 0.558 nan 8.250 nan 0.000 0.426 23 I N 4.399 124.897 120.570 -0.119 0.000 2.304 23 I HA 0.214 5.438 4.170 1.757 0.000 0.291 23 I C -2.146 173.847 176.117 -0.208 0.000 1.018 23 I CA -2.187 59.047 61.300 -0.109 0.000 1.260 23 I CB 0.983 38.951 38.000 -0.053 0.000 1.390 23 I HN 0.244 nan 8.210 nan 0.000 0.475 24 P HA 0.124 nan 4.420 nan 0.000 0.271 24 P C 0.034 177.009 177.300 -0.541 0.000 1.244 24 P CA -0.027 62.897 63.100 -0.293 0.000 0.793 24 P CB 0.318 31.885 31.700 -0.222 0.000 0.984 25 N N -1.518 116.911 118.700 -0.451 0.000 2.895 25 N HA -0.299 5.496 4.740 1.757 0.000 0.237 25 N C 0.569 175.751 175.510 -0.547 0.000 0.934 25 N CA 0.796 53.514 53.050 -0.553 0.000 0.984 25 N CB -1.420 36.562 38.487 -0.841 0.000 1.089 25 N HN 0.459 nan 8.380 nan 0.000 0.604 26 A N 0.904 123.447 122.820 -0.461 0.000 2.278 26 A HA 0.534 5.908 4.320 1.757 0.000 0.212 26 A C 1.454 179.029 177.584 -0.016 0.000 1.213 26 A CA 1.439 53.407 52.037 -0.115 0.000 0.840 26 A CB -0.263 18.725 19.000 -0.021 0.000 0.866 26 A HN 0.884 nan 8.150 nan 0.000 0.489 27 G N -0.569 108.189 108.800 -0.071 0.000 2.525 27 G HA2 -0.207 4.807 3.960 1.757 0.000 0.248 27 G HA3 -0.207 4.807 3.960 1.757 0.000 0.248 27 G C -0.196 174.690 174.900 -0.024 0.000 1.238 27 G CA 0.111 45.192 45.100 -0.031 0.000 0.926 27 G HN 0.712 nan 8.290 nan 0.000 0.574 28 Q N 0.689 120.490 119.800 0.002 0.000 2.294 28 Q HA 0.689 6.083 4.340 1.757 0.000 0.257 28 Q C 0.396 176.424 176.000 0.047 0.000 0.955 28 Q CA 0.376 56.183 55.803 0.007 0.000 0.936 28 Q CB 0.688 29.429 28.738 0.005 0.000 1.188 28 Q HN 0.860 nan 8.270 nan 0.000 0.420 29 M N 0.770 120.397 119.600 0.045 0.000 2.622 29 M HA 0.498 6.032 4.480 1.757 0.000 0.276 29 M C -1.308 175.029 176.300 0.061 0.000 1.265 29 M CA -1.062 54.295 55.300 0.095 0.000 0.850 29 M CB 2.021 34.692 32.600 0.117 0.000 1.720 29 M HN 0.413 nan 8.290 nan 0.000 0.465 30 Q N 1.543 121.397 119.800 0.090 0.000 2.259 30 Q HA 0.530 5.924 4.340 1.757 0.000 0.249 30 Q C -2.463 173.560 176.000 0.038 0.000 0.914 30 Q CA -1.718 54.123 55.803 0.063 0.000 0.904 30 Q CB 1.329 30.117 28.738 0.084 0.000 1.213 30 Q HN 0.436 nan 8.270 nan 0.000 0.428 31 P HA -0.065 nan 4.420 nan 0.000 0.265 31 P C -1.275 176.120 177.300 0.160 0.000 1.193 31 P CA 0.020 63.158 63.100 0.064 0.000 0.765 31 P CB 0.518 32.253 31.700 0.059 0.000 0.823 32 V N 0.179 120.144 119.914 0.085 0.000 2.715 32 V HA 0.499 5.673 4.120 1.757 0.000 0.310 32 V C -0.066 175.997 176.094 -0.051 0.000 1.054 32 V CA -1.304 61.049 62.300 0.089 0.000 0.928 32 V CB 1.898 33.672 31.823 -0.081 0.000 1.007 32 V HN 0.302 nan 8.190 nan 0.000 0.437 33 K N 2.341 122.603 120.400 -0.230 0.000 2.379 33 K HA 0.654 6.028 4.320 1.757 0.000 0.284 33 K C -0.106 176.313 176.600 -0.301 0.000 1.044 33 K CA 0.369 56.270 56.287 -0.643 0.000 0.974 33 K CB 0.720 32.784 32.500 -0.727 0.000 0.962 33 K HN 1.178 nan 8.250 nan 0.000 0.474 34 A N 3.976 126.543 122.820 -0.420 0.000 2.423 34 A HA 0.753 6.127 4.320 1.757 0.000 0.304 34 A C -1.590 175.735 177.584 -0.432 0.000 1.104 34 A CA -0.782 51.181 52.037 -0.124 0.000 0.757 34 A CB 0.764 19.817 19.000 0.089 0.000 1.313 34 A HN 0.580 nan 8.150 nan 0.000 0.423 35 F N 0.506 120.487 119.950 0.052 0.000 2.518 35 F HA 0.470 4.785 4.527 -0.354 0.000 0.323 35 F C 0.333 175.780 175.800 -0.588 0.000 1.129 35 F CA -0.576 57.188 58.000 -0.394 0.000 0.920 35 F CB 2.285 40.857 39.000 -0.714 0.000 1.160 35 F HN 0.541 nan 8.300 nan 0.000 0.440 36 K N 5.012 124.837 120.400 -0.958 0.000 2.250 36 K HA 0.330 5.704 4.320 1.757 0.000 0.280 36 K C 0.950 177.186 176.600 -0.607 0.000 1.098 36 K CA -0.156 55.350 56.287 -1.302 0.000 0.916 36 K CB 0.336 31.730 32.500 -1.842 0.000 1.209 36 K HN 0.896 nan 8.250 nan 0.000 0.461 37 I N 0.188 120.506 120.570 -0.421 0.000 3.059 37 I HA 0.148 5.373 4.170 1.757 0.000 0.270 37 I C 0.149 176.154 176.117 -0.187 0.000 1.238 37 I CA 0.186 61.402 61.300 -0.139 0.000 1.478 37 I CB -0.067 37.846 38.000 -0.145 0.000 1.097 37 I HN 0.571 nan 8.210 nan 0.000 0.455 38 H N 0.326 119.129 119.070 -0.445 0.000 2.987 38 H HA 0.332 5.936 4.556 1.747 0.000 0.316 38 H C -0.797 174.300 175.328 -0.385 0.000 1.380 38 H CA -0.821 54.907 56.048 -0.534 0.000 1.160 38 H CB 0.948 30.151 29.762 -0.931 0.000 1.865 38 H HN 0.088 nan 8.280 nan 0.000 0.521 39 N N 2.557 120.939 118.700 -0.530 0.000 2.359 39 N HA -0.003 5.791 4.740 1.757 0.000 0.261 39 N C -0.234 175.275 175.510 -0.003 0.000 1.267 39 N CA 1.041 53.953 53.050 -0.229 0.000 0.864 39 N CB 0.284 38.629 38.487 -0.236 0.000 1.063 39 N HN 0.638 nan 8.380 nan 0.000 0.474 40 K N 0.859 121.283 120.400 0.041 0.000 3.547 40 K HA -0.198 5.176 4.320 1.757 0.000 0.309 40 K C -0.635 176.072 176.600 0.177 0.000 1.324 40 K CA 0.966 57.341 56.287 0.145 0.000 0.988 40 K CB -2.097 30.482 32.500 0.133 0.000 1.261 40 K HN 0.622 nan 8.250 nan 0.000 0.444 41 I N 0.175 120.789 120.570 0.074 0.000 2.447 41 I HA 0.357 5.581 4.170 1.757 0.000 0.287 41 I C -0.363 175.728 176.117 -0.045 0.000 1.023 41 I CA -0.734 60.602 61.300 0.061 0.000 1.083 41 I CB 1.087 39.070 38.000 -0.029 0.000 1.245 41 I HN -0.079 nan 8.210 nan 0.000 0.434 42 W N 5.087 126.356 121.300 -0.051 0.000 2.799 42 W HA 0.733 6.413 4.660 1.700 0.000 0.349 42 W C -0.875 175.655 176.519 0.019 0.000 1.100 42 W CA -0.740 56.583 57.345 -0.037 0.000 1.174 42 W CB 1.627 31.068 29.460 -0.032 0.000 1.427 42 W HN -0.042 nan 8.180 nan 0.000 0.547 43 V N 3.395 123.507 119.914 0.329 0.000 2.577 43 V HA 0.451 5.626 4.120 1.757 0.000 0.303 43 V C -0.587 175.747 176.094 0.399 0.000 1.042 43 V CA -0.967 61.530 62.300 0.330 0.000 0.872 43 V CB 1.618 33.592 31.823 0.253 0.000 0.998 43 V HN 0.357 nan 8.190 nan 0.000 0.423 44 I N 6.269 127.055 120.570 0.359 0.000 2.405 44 I HA 0.333 5.557 4.170 1.757 0.000 0.280 44 I C -2.332 173.897 176.117 0.187 0.000 1.027 44 I CA -1.809 59.668 61.300 0.295 0.000 1.161 44 I CB 2.219 40.359 38.000 0.234 0.000 1.300 44 I HN 0.434 nan 8.210 nan 0.000 0.463 45 P HA 0.092 nan 4.420 nan 0.000 0.232 45 P C -0.622 176.515 177.300 -0.272 0.000 1.738 45 P CA 0.467 63.429 63.100 -0.230 0.000 0.948 45 P CB -0.037 31.652 31.700 -0.018 0.000 1.943 46 E N 0.695 120.785 120.200 -0.182 0.000 2.367 46 E HA 0.346 5.750 4.350 1.757 0.000 0.273 46 E C -0.043 176.522 176.600 -0.058 0.000 0.903 46 E CA -0.975 55.392 56.400 -0.056 0.000 0.764 46 E CB 1.763 31.590 29.700 0.210 0.000 1.252 46 E HN 0.033 nan 8.360 nan 0.000 0.446 47 R N 1.216 121.672 120.500 -0.073 0.000 2.590 47 R HA 0.074 5.468 4.340 1.757 0.000 0.274 47 R C -0.103 176.160 176.300 -0.062 0.000 1.061 47 R CA -0.219 55.849 56.100 -0.053 0.000 1.081 47 R CB 0.068 30.331 30.300 -0.063 0.000 0.984 47 R HN 0.425 nan 8.270 nan 0.000 0.448 48 D N 1.533 121.921 120.400 -0.019 0.000 2.383 48 D HA 0.010 5.705 4.640 1.757 0.000 0.245 48 D C 0.140 176.262 176.300 -0.297 0.000 1.263 48 D CA 0.054 54.013 54.000 -0.068 0.000 0.936 48 D CB 0.375 41.233 40.800 0.097 0.000 1.053 48 D HN 0.504 nan 8.370 nan 0.000 0.507 49 T N 0.676 114.723 114.554 -0.846 0.000 3.296 49 T HA 0.223 5.627 4.350 1.757 0.000 0.285 49 T C 0.701 174.973 174.700 -0.713 0.000 1.014 49 T CA -0.458 61.229 62.100 -0.688 0.000 0.920 49 T CB -0.629 67.890 68.868 -0.582 0.000 1.143 49 T HN 0.246 nan 8.240 nan 0.000 0.522 50 F N 0.460 120.440 119.950 0.050 0.000 2.640 50 F HA 0.191 5.773 4.527 1.758 0.000 0.285 50 F C 2.608 178.450 175.800 0.070 0.000 1.031 50 F CA 0.124 58.157 58.000 0.055 0.000 1.240 50 F CB -0.622 38.412 39.000 0.058 0.000 1.011 50 F HN 0.199 nan 8.300 nan 0.000 0.656 51 T N -1.275 113.408 114.554 0.215 0.000 2.788 51 T HA -0.173 5.231 4.350 1.757 0.000 0.268 51 T C 0.721 175.461 174.700 0.066 0.000 1.044 51 T CA 1.225 63.366 62.100 0.069 0.000 1.139 51 T CB -0.623 68.147 68.868 -0.163 0.000 0.867 51 T HN 0.295 nan 8.240 nan 0.000 0.454 52 N N 1.351 120.080 118.700 0.048 0.000 2.483 52 N HA 0.318 6.112 4.740 1.757 0.000 0.267 52 N C -2.387 173.151 175.510 0.046 0.000 0.998 52 N CA -2.173 50.903 53.050 0.044 0.000 0.918 52 N CB 2.063 40.562 38.487 0.021 0.000 1.215 52 N HN -0.121 nan 8.380 nan 0.000 0.500 53 P HA -0.184 nan 4.420 nan 0.000 0.217 53 P C -0.080 177.236 177.300 0.026 0.000 1.158 53 P CA 1.443 64.572 63.100 0.048 0.000 0.887 53 P CB 0.237 31.967 31.700 0.050 0.000 0.792 54 E N -0.616 119.599 120.200 0.025 0.000 2.365 54 E HA 0.007 5.411 4.350 1.757 0.000 0.188 54 E C 0.052 176.660 176.600 0.013 0.000 1.102 54 E CA 0.389 56.800 56.400 0.018 0.000 0.927 54 E CB -0.774 28.938 29.700 0.020 0.000 1.073 54 E HN 0.440 nan 8.360 nan 0.000 0.467 55 E N -0.603 119.600 120.200 0.005 0.000 4.044 55 E HA 0.211 5.615 4.350 1.757 0.000 0.216 55 E C 0.524 177.101 176.600 -0.038 0.000 1.104 55 E CA -0.203 56.196 56.400 -0.003 0.000 1.383 55 E CB 0.956 30.659 29.700 0.006 0.000 1.195 55 E HN 0.242 nan 8.360 nan 0.000 0.442 56 G N 0.345 109.122 108.800 -0.038 0.000 3.044 56 G HA2 -0.060 4.954 3.960 1.757 0.000 0.223 56 G HA3 -0.060 4.954 3.960 1.757 0.000 0.223 56 G C 0.367 175.236 174.900 -0.053 0.000 1.123 56 G CA -0.091 44.966 45.100 -0.072 0.000 0.765 56 G HN 0.138 nan 8.290 nan 0.000 0.546 57 D N 0.721 121.107 120.400 -0.024 0.000 2.232 57 D HA 0.269 5.963 4.640 1.757 0.000 0.242 57 D C 1.068 177.372 176.300 0.006 0.000 1.093 57 D CA -0.420 53.574 54.000 -0.011 0.000 0.845 57 D CB 1.650 42.446 40.800 -0.007 0.000 1.124 57 D HN -0.003 nan 8.370 nan 0.000 0.467 58 L N 2.889 124.117 121.223 0.009 0.000 2.529 58 L HA 0.087 5.481 4.340 1.757 0.000 0.223 58 L C 0.441 177.350 176.870 0.066 0.000 1.113 58 L CA -0.108 54.757 54.840 0.041 0.000 0.861 58 L CB -0.198 41.877 42.059 0.027 0.000 1.012 58 L HN 0.217 nan 8.230 nan 0.000 0.461 59 N N 0.736 119.449 118.700 0.021 0.000 2.508 59 N HA 0.134 5.929 4.740 1.757 0.000 0.264 59 N C -2.442 173.024 175.510 -0.073 0.000 1.216 59 N CA -1.069 51.973 53.050 -0.014 0.000 0.943 59 N CB 0.073 38.539 38.487 -0.035 0.000 1.113 59 N HN -0.170 nan 8.380 nan 0.000 0.447 60 P HA 0.033 nan 4.420 nan 0.000 0.260 60 P C -2.090 174.972 177.300 -0.397 0.000 1.207 60 P CA -0.583 62.157 63.100 -0.601 0.000 0.780 60 P CB -0.151 31.194 31.700 -0.593 0.000 0.789 61 P HA 0.145 nan 4.420 nan 0.000 0.272 61 P C -2.221 174.971 177.300 -0.181 0.000 1.254 61 P CA -1.054 61.940 63.100 -0.177 0.000 0.795 61 P CB -0.795 30.850 31.700 -0.092 0.000 1.022 62 P HA 0.033 nan 4.420 nan 0.000 0.268 62 P C 0.399 177.648 177.300 -0.085 0.000 1.208 62 P CA 0.174 63.221 63.100 -0.087 0.000 0.777 62 P CB 0.470 32.138 31.700 -0.054 0.000 0.875 69 V N 1.615 121.385 119.914 -0.241 0.000 2.356 69 V HA 0.580 5.754 4.120 1.757 0.000 0.258 69 V C 0.173 176.054 176.094 -0.356 0.000 1.065 69 V CA 0.420 62.331 62.300 -0.649 0.000 0.935 69 V CB -0.094 31.245 31.823 -0.807 0.000 1.061 69 V HN 0.790 nan 8.190 nan 0.000 0.484 70 S N 4.578 120.204 115.700 -0.124 0.000 2.567 70 S HA 0.747 6.271 4.470 1.757 0.000 0.270 70 S C -1.498 173.194 174.600 0.153 0.000 1.152 70 S CA -0.847 57.332 58.200 -0.036 0.000 0.835 70 S CB 2.068 65.288 63.200 0.033 0.000 1.115 70 S HN 0.589 nan 8.310 nan 0.000 0.459 71 Y N 0.799 120.951 120.300 -0.246 0.000 2.441 71 Y HA 0.680 6.283 4.550 1.755 0.000 0.334 71 Y C -2.369 173.281 175.900 -0.417 0.000 1.061 71 Y CA -0.921 57.069 58.100 -0.184 0.000 1.032 71 Y CB 1.310 39.642 38.460 -0.214 0.000 1.266 71 Y HN 0.839 nan 8.280 nan 0.000 0.441 72 Y N 3.745 123.596 120.300 -0.749 0.000 2.446 72 Y HA 0.545 6.150 4.550 1.758 0.000 0.345 72 Y C -0.701 174.772 175.900 -0.711 0.000 0.984 72 Y CA -0.977 56.790 58.100 -0.554 0.000 1.058 72 Y CB 2.042 40.336 38.460 -0.276 0.000 1.220 72 Y HN 0.572 nan 8.280 nan 0.000 0.455 73 D N 0.177 120.441 120.400 -0.227 0.000 2.491 73 D HA 0.059 5.753 4.640 1.757 0.000 0.232 73 D C 0.287 176.622 176.300 0.057 0.000 1.334 73 D CA -0.092 53.854 54.000 -0.091 0.000 0.909 73 D CB 0.504 41.286 40.800 -0.031 0.000 1.513 73 D HN 0.441 nan 8.370 nan 0.000 0.514 74 S N 0.893 116.624 115.700 0.050 0.000 2.465 74 S HA -0.194 5.330 4.470 1.757 0.000 0.241 74 S C 1.644 176.285 174.600 0.069 0.000 1.000 74 S CA 1.674 59.910 58.200 0.060 0.000 0.964 74 S CB -0.510 62.710 63.200 0.033 0.000 0.763 74 S HN 0.524 nan 8.310 nan 0.000 0.512 75 T N -2.917 111.694 114.554 0.094 0.000 3.044 75 T HA 0.163 5.567 4.350 1.757 0.000 0.250 75 T C 0.454 175.232 174.700 0.130 0.000 1.081 75 T CA -0.495 61.660 62.100 0.091 0.000 1.040 75 T CB -0.686 68.233 68.868 0.084 0.000 0.962 75 T HN 0.407 nan 8.240 nan 0.000 0.506 76 Y N 2.740 123.091 120.300 0.085 0.000 2.717 76 Y HA 0.331 5.937 4.550 1.761 0.000 0.330 76 Y C 0.691 176.637 175.900 0.077 0.000 1.217 76 Y CA -1.646 56.532 58.100 0.130 0.000 1.506 76 Y CB 0.041 38.647 38.460 0.242 0.000 1.268 76 Y HN 0.174 nan 8.280 nan 0.000 0.561 77 L N 4.606 125.438 121.223 -0.651 0.000 3.608 77 L HA -0.276 5.118 4.340 1.757 0.000 0.422 77 L C 0.771 177.458 176.870 -0.305 0.000 1.260 77 L CA 1.585 56.034 54.840 -0.653 0.000 0.889 77 L CB -1.881 39.598 42.059 -0.967 0.000 1.821 77 L HN 0.789 nan 8.230 nan 0.000 0.884 78 S N -4.022 111.579 115.700 -0.165 0.000 2.540 78 S HA 0.355 5.879 4.470 1.757 0.000 0.222 78 S C 0.715 175.276 174.600 -0.065 0.000 1.008 78 S CA 0.317 58.465 58.200 -0.086 0.000 0.939 78 S CB 0.378 63.561 63.200 -0.029 0.000 0.865 78 S HN 0.742 nan 8.310 nan 0.000 0.499 79 T N -0.810 113.693 114.554 -0.085 0.000 2.940 79 T HA 0.506 5.910 4.350 1.757 0.000 0.288 79 T C -0.012 174.621 174.700 -0.112 0.000 1.033 79 T CA -0.582 61.484 62.100 -0.056 0.000 1.033 79 T CB 1.444 70.299 68.868 -0.022 0.000 1.079 79 T HN -0.197 nan 8.240 nan 0.000 0.496 80 D N 0.823 121.192 120.400 -0.052 0.000 2.149 80 D HA -0.124 5.570 4.640 1.757 0.000 0.198 80 D C 1.848 178.100 176.300 -0.079 0.000 0.990 80 D CA 1.234 55.200 54.000 -0.058 0.000 0.839 80 D CB -0.277 40.608 40.800 0.143 0.000 0.948 80 D HN 0.681 nan 8.370 nan 0.000 0.460 81 N N 0.950 119.634 118.700 -0.026 0.000 2.120 81 N HA -0.153 5.641 4.740 1.757 0.000 0.188 81 N C 1.461 176.945 175.510 -0.042 0.000 1.024 81 N CA 1.169 54.212 53.050 -0.011 0.000 0.852 81 N CB 0.053 38.545 38.487 0.008 0.000 1.003 81 N HN 0.212 nan 8.380 nan 0.000 0.424 82 E N -0.089 120.068 120.200 -0.072 0.000 2.072 82 E HA -0.121 5.283 4.350 1.757 0.000 0.191 82 E C 1.801 178.327 176.600 -0.123 0.000 0.985 82 E CA 0.923 57.280 56.400 -0.073 0.000 0.801 82 E CB 0.017 29.655 29.700 -0.103 0.000 0.750 82 E HN 0.411 nan 8.360 nan 0.000 0.452 83 K N 0.613 120.843 120.400 -0.284 0.000 2.097 83 K HA -0.160 5.214 4.320 1.757 0.000 0.205 83 K C 1.817 178.271 176.600 -0.243 0.000 1.050 83 K CA 1.391 57.420 56.287 -0.430 0.000 0.938 83 K CB -0.054 31.827 32.500 -1.031 0.000 0.718 83 K HN 0.034 nan 8.250 nan 0.000 0.442 84 D N 0.825 121.130 120.400 -0.157 0.000 2.144 84 D HA -0.149 5.545 4.640 1.757 0.000 0.200 84 D C 1.711 178.024 176.300 0.021 0.000 0.978 84 D CA 1.090 55.100 54.000 0.017 0.000 0.833 84 D CB 0.002 40.846 40.800 0.073 0.000 0.961 84 D HN 0.048 nan 8.370 nan 0.000 0.470 85 N N -1.483 117.227 118.700 0.016 0.000 2.188 85 N HA -0.186 5.608 4.740 1.757 0.000 0.184 85 N C 1.534 177.076 175.510 0.052 0.000 1.018 85 N CA 0.863 53.928 53.050 0.026 0.000 0.858 85 N CB -0.271 38.227 38.487 0.019 0.000 0.989 85 N HN 0.251 nan 8.380 nan 0.000 0.426 86 Y N 0.395 120.666 120.300 -0.048 0.000 2.145 86 Y HA -0.131 5.447 4.550 1.713 0.000 0.286 86 Y C 2.023 177.924 175.900 0.002 0.000 1.145 86 Y CA 1.280 59.372 58.100 -0.013 0.000 1.148 86 Y CB -0.574 37.864 38.460 -0.035 0.000 0.981 86 Y HN 0.138 nan 8.280 nan 0.000 0.507 87 L N 0.992 122.329 121.223 0.190 0.000 2.017 87 L HA -0.194 5.200 4.340 1.757 0.000 0.208 87 L C 2.140 179.017 176.870 0.012 0.000 1.073 87 L CA 1.988 56.864 54.840 0.061 0.000 0.745 87 L CB -0.749 41.237 42.059 -0.121 0.000 0.894 87 L HN 0.145 nan 8.230 nan 0.000 0.432 88 K N -0.892 119.515 120.400 0.013 0.000 2.148 88 K HA -0.039 5.335 4.320 1.757 0.000 0.204 88 K C 1.987 178.587 176.600 0.000 0.000 1.050 88 K CA 0.994 57.294 56.287 0.021 0.000 0.942 88 K CB -0.560 31.952 32.500 0.019 0.000 0.724 88 K HN 0.547 nan 8.250 nan 0.000 0.446 89 G N 0.889 109.660 108.800 -0.049 0.000 2.404 89 G HA2 -0.193 4.821 3.960 1.757 0.000 0.215 89 G HA3 -0.193 4.821 3.960 1.757 0.000 0.215 89 G C 1.564 176.423 174.900 -0.068 0.000 1.174 89 G CA 0.529 45.570 45.100 -0.099 0.000 0.780 89 G HN 0.072 nan 8.290 nan 0.000 0.537 90 V N 0.938 120.804 119.914 -0.081 0.000 2.343 90 V HA -0.174 5.001 4.120 1.757 0.000 0.247 90 V C 3.155 179.386 176.094 0.227 0.000 1.051 90 V CA 2.322 64.652 62.300 0.050 0.000 1.036 90 V CB -0.873 30.970 31.823 0.033 0.000 0.654 90 V HN 0.370 nan 8.190 nan 0.000 0.451 91 T N -0.591 114.070 114.554 0.179 0.000 2.746 91 T HA -0.251 5.153 4.350 1.757 0.000 0.267 91 T C 1.971 176.801 174.700 0.216 0.000 1.039 91 T CA 1.880 64.116 62.100 0.226 0.000 1.142 91 T CB -0.197 68.772 68.868 0.167 0.000 0.866 91 T HN 0.441 nan 8.240 nan 0.000 0.444 92 K N 0.610 121.088 120.400 0.129 0.000 2.057 92 K HA -0.006 5.368 4.320 1.757 0.000 0.207 92 K C 2.180 178.847 176.600 0.111 0.000 1.049 92 K CA 1.056 57.410 56.287 0.110 0.000 0.931 92 K CB -0.247 32.290 32.500 0.062 0.000 0.714 92 K HN 0.290 nan 8.250 nan 0.000 0.440 93 L N -0.243 121.012 121.223 0.054 0.000 2.093 93 L HA -0.139 5.256 4.340 1.757 0.000 0.208 93 L C 2.202 179.027 176.870 -0.075 0.000 1.085 93 L CA 1.060 55.878 54.840 -0.038 0.000 0.755 93 L CB -0.387 41.591 42.059 -0.135 0.000 0.904 93 L HN 0.162 nan 8.230 nan 0.000 0.435 94 F N 0.411 120.329 119.950 -0.052 0.000 2.171 94 F HA -0.187 5.404 4.527 1.774 0.000 0.300 94 F C 2.694 178.446 175.800 -0.079 0.000 1.090 94 F CA 1.158 59.083 58.000 -0.125 0.000 1.293 94 F CB -0.073 38.891 39.000 -0.059 0.000 1.013 94 F HN 0.060 nan 8.300 nan 0.000 0.486 95 E N -0.077 120.261 120.200 0.230 0.000 2.106 95 E HA -0.207 5.197 4.350 1.757 0.000 0.192 95 E C 2.223 178.941 176.600 0.197 0.000 0.984 95 E CA 0.773 57.309 56.400 0.227 0.000 0.806 95 E CB -0.426 29.398 29.700 0.205 0.000 0.750 95 E HN 0.397 nan 8.360 nan 0.000 0.458 96 R N 0.793 121.382 120.500 0.149 0.000 2.081 96 R HA -0.064 5.331 4.340 1.757 0.000 0.235 96 R C 2.442 178.905 176.300 0.273 0.000 1.131 96 R CA 0.984 57.179 56.100 0.159 0.000 0.960 96 R CB -0.215 30.124 30.300 0.064 0.000 0.856 96 R HN 0.090 nan 8.270 nan 0.000 0.436 97 I N -0.322 120.363 120.570 0.191 0.000 2.226 97 I HA -0.283 4.941 4.170 1.757 0.000 0.245 97 I C 1.959 178.152 176.117 0.126 0.000 1.100 97 I CA 1.141 62.561 61.300 0.199 0.000 1.374 97 I CB -0.303 37.644 38.000 -0.088 0.000 1.057 97 I HN 0.249 nan 8.210 nan 0.000 0.413 98 Y N 1.533 121.791 120.300 -0.069 0.000 2.421 98 Y HA -0.226 5.385 4.550 1.767 0.000 0.292 98 Y C 2.800 178.710 175.900 0.017 0.000 1.136 98 Y CA 1.221 59.268 58.100 -0.088 0.000 1.255 98 Y CB -0.262 38.135 38.460 -0.105 0.000 0.991 98 Y HN 0.237 nan 8.280 nan 0.000 0.552 99 S N -1.144 114.626 115.700 0.116 0.000 2.547 99 S HA -0.045 5.480 4.470 1.757 0.000 0.235 99 S C 0.900 175.513 174.600 0.022 0.000 0.980 99 S CA 0.424 58.667 58.200 0.071 0.000 0.941 99 S CB -1.208 62.075 63.200 0.138 0.000 0.763 99 S HN 0.426 nan 8.310 nan 0.000 0.532 100 T N -1.454 113.094 114.554 -0.010 0.000 2.925 100 T HA 0.469 5.873 4.350 1.757 0.000 0.285 100 T C 0.108 174.696 174.700 -0.187 0.000 1.021 100 T CA -0.687 61.389 62.100 -0.039 0.000 1.042 100 T CB 1.433 70.239 68.868 -0.103 0.000 1.037 100 T HN -0.136 nan 8.240 nan 0.000 0.481 101 D N 0.306 120.624 120.400 -0.136 0.000 2.144 101 D HA -0.067 5.628 4.640 1.757 0.000 0.199 101 D C 1.867 177.922 176.300 -0.409 0.000 0.984 101 D CA 0.701 54.581 54.000 -0.199 0.000 0.834 101 D CB -0.201 40.585 40.800 -0.023 0.000 0.955 101 D HN 0.432 nan 8.370 nan 0.000 0.465 102 L N 0.591 121.289 121.223 -0.875 0.000 2.046 102 L HA 0.005 5.400 4.340 1.757 0.000 0.208 102 L C 2.168 178.687 176.870 -0.585 0.000 1.077 102 L CA 2.004 56.240 54.840 -1.006 0.000 0.747 102 L CB -0.893 39.985 42.059 -1.967 0.000 0.896 102 L HN 0.064 nan 8.230 nan 0.000 0.432 103 G N -1.085 107.504 108.800 -0.352 0.000 2.408 103 G HA2 -0.274 4.740 3.960 1.757 0.000 0.217 103 G HA3 -0.274 4.740 3.960 1.757 0.000 0.217 103 G C 1.805 176.613 174.900 -0.153 0.000 1.150 103 G CA 0.659 45.733 45.100 -0.044 0.000 0.776 103 G HN 0.399 nan 8.290 nan 0.000 0.542 104 R N -0.313 120.029 120.500 -0.262 0.000 2.081 104 R HA 0.030 5.425 4.340 1.757 0.000 0.235 104 R C 2.542 178.775 176.300 -0.112 0.000 1.131 104 R CA 1.312 57.233 56.100 -0.299 0.000 0.960 104 R CB -0.261 29.750 30.300 -0.481 0.000 0.856 104 R HN 0.381 nan 8.270 nan 0.000 0.436 105 M N 0.305 119.813 119.600 -0.153 0.000 2.099 105 M HA -0.161 5.374 4.480 1.757 0.000 0.262 105 M C 2.265 178.471 176.300 -0.157 0.000 1.067 105 M CA 1.202 56.465 55.300 -0.062 0.000 1.124 105 M CB -0.371 32.239 32.600 0.016 0.000 1.353 105 M HN 0.196 nan 8.290 nan 0.000 0.410 106 L N 0.913 121.839 121.223 -0.495 0.000 1.994 106 L HA -0.149 5.245 4.340 1.757 0.000 0.208 106 L C 2.085 178.792 176.870 -0.271 0.000 1.071 106 L CA 1.901 56.269 54.840 -0.787 0.000 0.745 106 L CB -0.687 40.951 42.059 -0.703 0.000 0.892 106 L HN 0.252 nan 8.230 nan 0.000 0.431 107 L N -1.051 120.093 121.223 -0.133 0.000 2.131 107 L HA -0.182 5.212 4.340 1.757 0.000 0.210 107 L C 2.315 179.255 176.870 0.118 0.000 1.092 107 L CA 1.513 56.346 54.840 -0.013 0.000 0.759 107 L CB -0.969 41.025 42.059 -0.108 0.000 0.903 107 L HN 0.320 nan 8.230 nan 0.000 0.435 108 T N -1.193 113.438 114.554 0.129 0.000 2.777 108 T HA -0.136 5.268 4.350 1.757 0.000 0.266 108 T C 2.168 176.962 174.700 0.157 0.000 1.040 108 T CA 1.559 63.761 62.100 0.170 0.000 1.141 108 T CB -0.028 68.929 68.868 0.149 0.000 0.868 108 T HN 0.254 nan 8.240 nan 0.000 0.444 109 S N 1.071 116.854 115.700 0.137 0.000 2.382 109 S HA 0.014 5.538 4.470 1.757 0.000 0.228 109 S C 2.024 176.807 174.600 0.305 0.000 1.027 109 S CA 0.834 59.164 58.200 0.217 0.000 0.991 109 S CB -0.383 62.942 63.200 0.209 0.000 0.823 109 S HN 0.411 nan 8.310 nan 0.000 0.469 110 I N 0.951 121.644 120.570 0.205 0.000 2.226 110 I HA -0.133 5.091 4.170 1.757 0.000 0.245 110 I C 2.109 178.333 176.117 0.180 0.000 1.100 110 I CA 0.905 62.330 61.300 0.208 0.000 1.374 110 I CB -0.357 37.726 38.000 0.138 0.000 1.057 110 I HN 0.153 nan 8.210 nan 0.000 0.413 111 V N 0.692 120.712 119.914 0.177 0.000 2.427 111 V HA -0.225 4.949 4.120 1.757 0.000 0.248 111 V C 2.378 178.539 176.094 0.110 0.000 1.051 111 V CA 1.709 64.105 62.300 0.161 0.000 1.048 111 V CB -0.709 31.236 31.823 0.204 0.000 0.666 111 V HN 0.366 nan 8.190 nan 0.000 0.456 112 R N 0.379 120.951 120.500 0.119 0.000 2.235 112 R HA 0.030 5.425 4.340 1.757 0.000 0.213 112 R C 1.731 178.020 176.300 -0.018 0.000 1.059 112 R CA 0.740 56.876 56.100 0.060 0.000 0.997 112 R CB -0.330 30.033 30.300 0.104 0.000 0.884 112 R HN 0.524 nan 8.270 nan 0.000 0.462 113 G N 1.369 110.163 108.800 -0.010 0.000 3.455 113 G HA2 0.118 5.132 3.960 1.757 0.000 0.250 113 G HA3 0.118 5.132 3.960 1.757 0.000 0.250 113 G C 0.144 174.919 174.900 -0.210 0.000 1.071 113 G CA -0.392 44.496 45.100 -0.354 0.000 1.812 113 G HN 0.127 nan 8.290 nan 0.000 0.643 114 I N 1.031 121.544 120.570 -0.094 0.000 2.683 114 I HA 0.044 5.268 4.170 1.757 0.000 0.286 114 I C -1.832 174.426 176.117 0.234 0.000 1.175 114 I CA -1.459 59.886 61.300 0.075 0.000 1.429 114 I CB 1.033 39.055 38.000 0.037 0.000 1.371 114 I HN 0.060 nan 8.210 nan 0.000 0.569 115 P HA -0.076 nan 4.420 nan 0.000 0.265 115 P C -0.314 177.264 177.300 0.462 0.000 1.193 115 P CA -0.065 63.219 63.100 0.305 0.000 0.765 115 P CB 0.275 32.123 31.700 0.248 0.000 0.823 116 F N 3.600 123.621 119.950 0.117 0.000 2.595 116 F HA 0.065 5.646 4.527 1.756 0.000 0.359 116 F C -0.052 175.706 175.800 -0.069 0.000 1.147 116 F CA -0.122 57.688 58.000 -0.317 0.000 1.341 116 F CB 0.186 38.758 39.000 -0.713 0.000 1.104 116 F HN 0.354 nan 8.300 nan 0.000 0.603 117 W N 5.562 126.037 121.300 -1.375 0.000 1.738 117 W HA 0.408 6.120 4.660 1.754 0.000 0.399 117 W C 0.721 176.570 176.519 -1.116 0.000 0.744 117 W CA -0.969 55.872 57.345 -0.841 0.000 1.695 117 W CB 0.534 29.721 29.460 -0.455 0.000 1.820 117 W HN 0.663 nan 8.180 nan 0.000 0.262 118 G N 0.047 108.490 108.800 -0.595 0.000 4.222 118 G HA2 0.282 5.296 3.960 1.757 0.000 0.301 118 G HA3 0.282 5.296 3.960 1.757 0.000 0.301 118 G C 1.101 176.010 174.900 0.014 0.000 1.171 118 G CA -0.038 44.908 45.100 -0.257 0.000 0.937 118 G HN 0.468 nan 8.290 nan 0.000 0.557 119 G N 0.039 108.812 108.800 -0.045 0.000 2.880 119 G HA2 0.165 5.179 3.960 1.757 0.000 0.209 119 G HA3 0.165 5.179 3.960 1.757 0.000 0.209 119 G C 0.866 175.796 174.900 0.050 0.000 1.157 119 G CA 0.525 45.644 45.100 0.031 0.000 0.779 119 G HN 0.521 nan 8.290 nan 0.000 0.539 120 S N -0.006 115.710 115.700 0.026 0.000 2.565 120 S HA 0.326 5.850 4.470 1.757 0.000 0.274 120 S C 1.820 176.456 174.600 0.061 0.000 1.309 120 S CA 0.352 58.574 58.200 0.037 0.000 1.043 120 S CB 1.170 64.387 63.200 0.029 0.000 0.939 120 S HN 0.268 nan 8.310 nan 0.000 0.504 121 T N 2.605 117.193 114.554 0.056 0.000 3.067 121 T HA 0.256 5.660 4.350 1.757 0.000 0.261 121 T C 0.725 175.455 174.700 0.049 0.000 1.110 121 T CA 0.318 62.453 62.100 0.059 0.000 1.113 121 T CB -0.432 68.466 68.868 0.050 0.000 0.917 121 T HN 0.579 nan 8.240 nan 0.000 0.499 122 I N 3.567 124.163 120.570 0.044 0.000 2.325 122 I HA 0.213 5.437 4.170 1.757 0.000 0.291 122 I C 0.874 177.019 176.117 0.047 0.000 1.019 122 I CA -0.701 60.623 61.300 0.040 0.000 1.302 122 I CB 1.361 39.382 38.000 0.034 0.000 1.401 122 I HN 0.159 nan 8.210 nan 0.000 0.485 123 D N 1.997 122.425 120.400 0.047 0.000 2.392 123 D HA -0.171 5.523 4.640 1.757 0.000 0.228 123 D C 1.344 177.676 176.300 0.054 0.000 1.003 123 D CA 0.632 54.665 54.000 0.054 0.000 0.917 123 D CB 0.103 40.932 40.800 0.048 0.000 0.890 123 D HN 0.536 nan 8.370 nan 0.000 0.532 124 T N -1.514 113.068 114.554 0.048 0.000 3.054 124 T HA 0.071 5.476 4.350 1.757 0.000 0.255 124 T C -0.045 174.687 174.700 0.053 0.000 1.035 124 T CA -0.482 61.647 62.100 0.048 0.000 0.941 124 T CB -0.151 68.741 68.868 0.039 0.000 1.026 124 T HN 0.234 nan 8.240 nan 0.000 0.533 125 E N 1.076 121.307 120.200 0.052 0.000 2.171 125 E HA 0.468 5.872 4.350 1.757 0.000 0.271 125 E C -1.557 175.078 176.600 0.058 0.000 0.916 125 E CA -0.805 55.629 56.400 0.056 0.000 0.774 125 E CB 1.055 30.784 29.700 0.047 0.000 1.128 125 E HN 0.125 nan 8.360 nan 0.000 0.403 126 L N 4.771 126.045 121.223 0.084 0.000 2.272 126 L HA 0.453 5.847 4.340 1.757 0.000 0.289 126 L C -0.792 176.193 176.870 0.193 0.000 1.032 126 L CA 0.115 55.013 54.840 0.097 0.000 0.810 126 L CB 0.913 43.039 42.059 0.112 0.000 1.205 126 L HN 0.488 nan 8.230 nan 0.000 0.422 127 K N 3.231 123.687 120.400 0.095 0.000 2.498 127 K HA 0.486 5.860 4.320 1.757 0.000 0.254 127 K C -1.496 174.906 176.600 -0.329 0.000 0.933 127 K CA -0.752 55.505 56.287 -0.049 0.000 0.806 127 K CB 2.353 34.813 32.500 -0.067 0.000 1.301 127 K HN 0.357 nan 8.250 nan 0.000 0.432 128 V N 4.922 124.330 119.914 -0.843 0.000 2.963 128 V HA 0.280 5.455 4.120 1.757 0.000 0.306 128 V C -0.184 175.662 176.094 -0.413 0.000 1.077 128 V CA -0.070 61.628 62.300 -1.002 0.000 1.124 128 V CB 0.565 31.631 31.823 -1.263 0.000 0.987 128 V HN 0.629 nan 8.190 nan 0.000 0.487 129 I N 5.105 125.525 120.570 -0.249 0.000 2.359 129 I HA 0.298 5.522 4.170 1.757 0.000 0.294 129 I C 0.931 177.017 176.117 -0.052 0.000 0.987 129 I CA -0.438 60.828 61.300 -0.056 0.000 1.225 129 I CB 1.550 39.599 38.000 0.082 0.000 1.366 129 I HN 0.866 nan 8.210 nan 0.000 0.466 130 D N 1.825 122.198 120.400 -0.045 0.000 2.311 130 D HA -0.227 5.467 4.640 1.757 0.000 0.212 130 D C 1.670 177.953 176.300 -0.027 0.000 0.972 130 D CA 1.427 55.390 54.000 -0.063 0.000 0.887 130 D CB -0.271 40.477 40.800 -0.086 0.000 0.915 130 D HN 0.669 nan 8.370 nan 0.000 0.497 131 T N -3.134 111.451 114.554 0.051 0.000 3.072 131 T HA -0.066 5.338 4.350 1.757 0.000 0.266 131 T C 0.964 175.795 174.700 0.219 0.000 1.127 131 T CA 0.320 62.507 62.100 0.145 0.000 1.107 131 T CB -0.302 68.724 68.868 0.263 0.000 0.910 131 T HN 0.048 nan 8.240 nan 0.000 0.513 132 N N 0.675 119.456 118.700 0.134 0.000 2.321 132 N HA 0.304 6.099 4.740 1.757 0.000 0.242 132 N C -0.711 174.850 175.510 0.085 0.000 1.141 132 N CA -0.213 52.922 53.050 0.142 0.000 0.864 132 N CB 0.126 38.692 38.487 0.132 0.000 1.100 132 N HN 0.437 nan 8.380 nan 0.000 0.510 133 C N 0.219 119.553 119.300 0.056 0.000 3.236 133 C HA 0.697 6.212 4.460 1.757 0.000 0.312 133 C C -0.091 174.890 174.990 -0.015 0.000 1.374 133 C CA -1.185 57.835 59.018 0.003 0.000 1.455 133 C CB 1.555 29.272 27.740 -0.038 0.000 1.834 133 C HN 0.326 nan 8.230 nan 0.000 0.460 134 I N -0.801 119.720 120.570 -0.082 0.000 2.934 134 I HA 0.581 5.805 4.170 1.757 0.000 0.306 134 I C -1.058 174.991 176.117 -0.113 0.000 1.110 134 I CA -0.604 60.621 61.300 -0.124 0.000 1.019 134 I CB 1.790 39.627 38.000 -0.272 0.000 1.227 134 I HN 0.639 nan 8.210 nan 0.000 0.434 135 N N 2.476 121.135 118.700 -0.069 0.000 2.437 135 N HA 0.469 6.263 4.740 1.757 0.000 0.259 135 N C -1.152 174.376 175.510 0.030 0.000 0.983 135 N CA -0.631 52.449 53.050 0.050 0.000 0.937 135 N CB 2.148 40.726 38.487 0.153 0.000 1.122 135 N HN 0.326 nan 8.380 nan 0.000 0.499 136 V N 4.272 124.173 119.914 -0.020 0.000 2.370 136 V HA 0.282 5.457 4.120 1.757 0.000 0.279 136 V C 0.491 176.500 176.094 -0.141 0.000 1.029 136 V CA -0.678 61.564 62.300 -0.096 0.000 0.870 136 V CB 0.908 32.691 31.823 -0.067 0.000 0.984 136 V HN 0.596 nan 8.190 nan 0.000 0.451 137 I N 5.327 125.748 120.570 -0.249 0.000 2.533 137 I HA 0.149 5.374 4.170 1.757 0.000 0.284 137 I C 0.682 176.692 176.117 -0.180 0.000 1.109 137 I CA 0.153 61.224 61.300 -0.382 0.000 1.412 137 I CB 0.513 38.279 38.000 -0.389 0.000 1.396 137 I HN 0.684 nan 8.210 nan 0.000 0.543 138 Q N 7.510 127.213 119.800 -0.161 0.000 2.199 138 Q HA 0.255 5.649 4.340 1.757 0.000 0.232 138 Q C -1.652 174.306 176.000 -0.069 0.000 0.969 138 Q CA -1.594 54.162 55.803 -0.079 0.000 0.925 138 Q CB 0.467 29.174 28.738 -0.051 0.000 1.198 138 Q HN 0.362 nan 8.270 nan 0.000 0.494 139 P HA -0.188 nan 4.420 nan 0.000 0.218 139 P C 0.339 177.617 177.300 -0.037 0.000 1.148 139 P CA 1.368 64.448 63.100 -0.033 0.000 0.822 139 P CB 0.097 31.784 31.700 -0.021 0.000 0.784 140 D N -1.976 118.402 120.400 -0.036 0.000 2.349 140 D HA 0.045 5.739 4.640 1.757 0.000 0.224 140 D C 1.483 177.758 176.300 -0.041 0.000 1.029 140 D CA 0.812 54.793 54.000 -0.031 0.000 0.879 140 D CB -0.748 40.041 40.800 -0.020 0.000 0.906 140 D HN 0.247 nan 8.370 nan 0.000 0.528 141 G N 0.283 109.041 108.800 -0.070 0.000 2.241 141 G HA2 -0.299 4.716 3.960 1.757 0.000 0.244 141 G HA3 -0.299 4.716 3.960 1.757 0.000 0.244 141 G C 0.496 175.328 174.900 -0.114 0.000 0.998 141 G CA 0.468 45.510 45.100 -0.097 0.000 0.621 141 G HN 0.820 nan 8.290 nan 0.000 0.519 142 S N -0.344 115.319 115.700 -0.062 0.000 2.634 142 S HA 0.715 6.240 4.470 1.757 0.000 0.261 142 S C 0.036 174.599 174.600 -0.061 0.000 1.271 142 S CA -0.478 57.731 58.200 0.014 0.000 0.985 142 S CB 1.164 64.388 63.200 0.041 0.000 0.968 142 S HN 0.443 nan 8.310 nan 0.000 0.568 143 Y N 0.064 120.348 120.300 -0.027 0.000 2.419 143 Y HA 0.613 6.218 4.550 1.758 0.000 0.328 143 Y C 0.796 176.678 175.900 -0.029 0.000 1.162 143 Y CA -0.828 57.252 58.100 -0.033 0.000 1.174 143 Y CB 1.251 39.684 38.460 -0.044 0.000 1.228 143 Y HN 0.707 nan 8.280 nan 0.000 0.473 144 R N 1.264 121.830 120.500 0.111 0.000 2.483 144 R HA 0.395 5.790 4.340 1.757 0.000 0.303 144 R C -1.053 175.275 176.300 0.047 0.000 0.987 144 R CA -0.430 55.706 56.100 0.059 0.000 0.881 144 R CB 1.309 31.628 30.300 0.032 0.000 1.177 144 R HN 0.723 nan 8.270 nan 0.000 0.451 145 S N 2.722 118.440 115.700 0.031 0.000 2.510 145 S HA 0.078 5.602 4.470 1.757 0.000 0.279 145 S C -0.512 174.092 174.600 0.008 0.000 1.284 145 S CA -0.097 58.104 58.200 0.001 0.000 1.059 145 S CB 0.645 63.831 63.200 -0.023 0.000 0.901 145 S HN 0.668 nan 8.310 nan 0.000 0.491 146 E N 3.492 123.688 120.200 -0.006 0.000 2.256 146 E HA 0.260 5.664 4.350 1.757 0.000 0.268 146 E C -0.992 175.627 176.600 0.032 0.000 0.877 146 E CA -0.604 55.816 56.400 0.032 0.000 0.757 146 E CB 1.165 30.901 29.700 0.061 0.000 1.183 146 E HN 0.707 nan 8.360 nan 0.000 0.418 147 E N 3.640 123.890 120.200 0.083 0.000 2.366 147 E HA 0.402 5.806 4.350 1.757 0.000 0.266 147 E C -0.273 176.408 176.600 0.135 0.000 1.051 147 E CA -0.235 56.228 56.400 0.105 0.000 0.884 147 E CB 1.063 30.866 29.700 0.172 0.000 1.006 147 E HN 0.388 nan 8.360 nan 0.000 0.417 148 L N -0.474 120.822 121.223 0.122 0.000 2.540 148 L HA 0.520 5.914 4.340 1.757 0.000 0.256 148 L C -0.512 176.430 176.870 0.120 0.000 1.001 148 L CA -1.036 53.895 54.840 0.152 0.000 0.843 148 L CB 1.677 43.822 42.059 0.143 0.000 1.436 148 L HN 0.194 nan 8.230 nan 0.000 0.410 149 N N 0.485 119.261 118.700 0.127 0.000 2.482 149 N HA 0.342 6.136 4.740 1.757 0.000 0.179 149 N C -0.474 175.077 175.510 0.067 0.000 1.039 149 N CA 0.542 53.654 53.050 0.103 0.000 0.884 149 N CB 0.638 39.192 38.487 0.112 0.000 1.113 149 N HN 0.550 nan 8.380 nan 0.000 0.440 150 L N 0.308 121.573 121.223 0.071 0.000 2.445 150 L HA 0.604 5.999 4.340 1.757 0.000 0.262 150 L C -1.641 175.242 176.870 0.021 0.000 0.974 150 L CA -0.762 54.100 54.840 0.037 0.000 0.822 150 L CB 2.381 44.509 42.059 0.115 0.000 1.339 150 L HN -0.268 nan 8.230 nan 0.000 0.409 151 V N 5.365 125.233 119.914 -0.078 0.000 2.577 151 V HA 0.512 5.686 4.120 1.757 0.000 0.303 151 V C -0.588 175.588 176.094 0.136 0.000 1.042 151 V CA -0.570 61.722 62.300 -0.013 0.000 0.872 151 V CB 1.850 33.489 31.823 -0.308 0.000 0.998 151 V HN 0.492 nan 8.190 nan 0.000 0.423 152 I N 5.870 126.589 120.570 0.249 0.000 2.331 152 I HA 0.527 5.751 4.170 1.757 0.000 0.292 152 I C -0.086 176.266 176.117 0.391 0.000 0.998 152 I CA -0.068 61.426 61.300 0.324 0.000 1.267 152 I CB 1.328 39.557 38.000 0.381 0.000 1.386 152 I HN 0.551 nan 8.210 nan 0.000 0.476 153 I N 3.328 124.139 120.570 0.401 0.000 3.042 153 I HA 0.655 5.879 4.170 1.757 0.000 0.310 153 I C 0.475 176.801 176.117 0.349 0.000 1.117 153 I CA -0.638 60.881 61.300 0.366 0.000 1.003 153 I CB 2.399 40.619 38.000 0.367 0.000 1.228 153 I HN 0.620 nan 8.210 nan 0.000 0.443 154 G N 4.098 112.984 108.800 0.144 0.000 2.594 154 G HA2 0.352 5.367 3.960 1.757 0.000 0.243 154 G HA3 0.352 5.367 3.960 1.757 0.000 0.243 154 G C -2.641 172.377 174.900 0.197 0.000 1.229 154 G CA -0.791 44.370 45.100 0.102 0.000 0.843 154 G HN 0.434 nan 8.290 nan 0.000 0.578 155 P HA 0.099 nan 4.420 nan 0.000 0.273 155 P C 0.371 177.756 177.300 0.142 0.000 1.250 155 P CA -0.234 63.009 63.100 0.238 0.000 0.793 155 P CB 1.463 33.346 31.700 0.306 0.000 1.011 156 S N -0.009 115.754 115.700 0.104 0.000 2.307 156 S HA 0.371 5.895 4.470 1.757 0.000 0.252 156 S C 1.862 176.485 174.600 0.038 0.000 1.204 156 S CA 0.335 58.562 58.200 0.045 0.000 1.018 156 S CB -0.576 62.645 63.200 0.036 0.000 1.077 156 S HN 0.464 nan 8.310 nan 0.000 0.454 157 A N 0.894 123.739 122.820 0.042 0.000 1.859 157 A HA -0.088 5.286 4.320 1.757 0.000 0.217 157 A C 1.021 178.537 177.584 -0.114 0.000 1.198 157 A CA 1.963 54.052 52.037 0.087 0.000 0.629 157 A CB -1.068 18.063 19.000 0.217 0.000 0.830 157 A HN 0.748 nan 8.150 nan 0.000 0.446 158 D N -0.266 119.986 120.400 -0.248 0.000 2.344 158 D HA 0.273 5.967 4.640 1.757 0.000 0.253 158 D C 1.027 177.157 176.300 -0.283 0.000 1.255 158 D CA -0.132 53.516 54.000 -0.586 0.000 0.894 158 D CB 0.131 40.700 40.800 -0.384 0.000 1.067 158 D HN 0.346 nan 8.370 nan 0.000 0.492 159 I N 3.817 124.194 120.570 -0.321 0.000 2.264 159 I HA -0.261 4.963 4.170 1.757 0.000 0.248 159 I C 1.956 177.998 176.117 -0.124 0.000 1.111 159 I CA 0.951 62.144 61.300 -0.178 0.000 1.382 159 I CB -0.112 37.666 38.000 -0.370 0.000 1.060 159 I HN 0.582 nan 8.210 nan 0.000 0.418 160 I N -1.638 118.771 120.570 -0.268 0.000 3.810 160 I HA 0.077 5.301 4.170 1.757 0.000 0.322 160 I C 0.907 176.806 176.117 -0.364 0.000 1.288 160 I CA -0.078 60.956 61.300 -0.443 0.000 1.143 160 I CB -0.200 37.556 38.000 -0.406 0.000 1.012 160 I HN 0.041 nan 8.210 nan 0.000 0.423 161 Q N 2.300 122.039 119.800 -0.102 0.000 2.566 161 Q HA 0.288 5.682 4.340 1.757 0.000 0.221 161 Q C -1.133 175.033 176.000 0.277 0.000 1.195 161 Q CA -0.369 55.443 55.803 0.015 0.000 0.967 161 Q CB -0.103 28.643 28.738 0.015 0.000 1.337 161 Q HN 0.234 nan 8.270 nan 0.000 0.553 162 F N 2.863 122.913 119.950 0.167 0.000 2.427 162 F HA 0.438 6.026 4.527 1.769 0.000 0.352 162 F C 0.687 176.585 175.800 0.163 0.000 1.100 162 F CA -0.771 57.361 58.000 0.219 0.000 1.191 162 F CB 0.474 39.668 39.000 0.323 0.000 1.128 162 F HN 0.567 nan 8.300 nan 0.000 0.533 163 E N 0.670 121.083 120.200 0.354 0.000 2.403 163 E HA 0.338 5.742 4.350 1.757 0.000 0.280 163 E C -2.064 174.663 176.600 0.211 0.000 1.101 163 E CA -0.925 55.611 56.400 0.226 0.000 0.856 163 E CB 1.086 30.890 29.700 0.174 0.000 1.303 163 E HN 0.409 nan 8.360 nan 0.000 0.441 164 C N 1.355 120.773 119.300 0.196 0.000 2.452 164 C HA 0.582 6.096 4.460 1.757 0.000 0.379 164 C C -0.407 174.685 174.990 0.169 0.000 1.275 164 C CA -0.232 58.908 59.018 0.203 0.000 2.056 164 C CB 0.039 27.922 27.740 0.239 0.000 2.506 164 C HN 0.388 nan 8.230 nan 0.000 0.560 165 K N 2.216 122.712 120.400 0.159 0.000 2.378 165 K HA 0.665 6.039 4.320 1.757 0.000 0.252 165 K C -0.765 175.865 176.600 0.049 0.000 0.931 165 K CA -0.074 56.250 56.287 0.060 0.000 0.794 165 K CB 2.129 34.629 32.500 0.000 0.000 1.181 165 K HN 0.882 nan 8.250 nan 0.000 0.425 166 S N 0.988 116.643 115.700 -0.073 0.000 2.550 166 S HA 0.639 6.163 4.470 1.757 0.000 0.270 166 S C -0.900 173.576 174.600 -0.207 0.000 1.145 166 S CA -0.879 57.290 58.200 -0.052 0.000 0.852 166 S CB 0.640 63.922 63.200 0.135 0.000 1.119 166 S HN 0.245 nan 8.310 nan 0.000 0.465 167 F N 1.584 121.621 119.950 0.145 0.000 2.412 167 F HA 0.631 6.209 4.527 1.751 0.000 0.348 167 F C 1.410 177.281 175.800 0.117 0.000 1.102 167 F CA 0.356 58.412 58.000 0.095 0.000 1.196 167 F CB 0.862 39.902 39.000 0.066 0.000 1.144 167 F HN 0.962 nan 8.300 nan 0.000 0.541 168 G N 0.899 109.861 108.800 0.271 0.000 2.528 168 G HA2 0.218 5.232 3.960 1.757 0.000 0.289 168 G HA3 0.218 5.232 3.960 1.757 0.000 0.289 168 G C -1.387 173.645 174.900 0.219 0.000 1.192 168 G CA -0.290 44.939 45.100 0.214 0.000 0.921 168 G HN 0.682 nan 8.290 nan 0.000 0.512 169 H N -0.407 118.728 119.070 0.109 0.000 2.573 169 H HA 0.225 5.835 4.556 1.756 0.000 0.351 169 H C 0.410 175.776 175.328 0.063 0.000 1.163 169 H CA -0.430 55.669 56.048 0.085 0.000 1.205 169 H CB 2.178 31.992 29.762 0.086 0.000 1.605 169 H HN 0.453 nan 8.280 nan 0.000 0.525 170 D N 2.418 122.652 120.400 -0.276 0.000 2.116 170 D HA -0.151 5.543 4.640 1.757 0.000 0.193 170 D C 1.783 178.158 176.300 0.125 0.000 0.998 170 D CA 1.834 55.789 54.000 -0.075 0.000 0.836 170 D CB 0.369 41.070 40.800 -0.164 0.000 0.951 170 D HN 0.301 nan 8.370 nan 0.000 0.449 171 V N -0.706 119.429 119.914 0.368 0.000 3.090 171 V HA 0.102 5.276 4.120 1.757 0.000 0.237 171 V C 0.308 176.504 176.094 0.170 0.000 1.209 171 V CA -0.142 62.303 62.300 0.241 0.000 1.209 171 V CB 0.158 32.094 31.823 0.188 0.000 0.971 171 V HN 0.060 nan 8.190 nan 0.000 0.477 172 L N 2.407 123.718 121.223 0.147 0.000 2.416 172 L HA 0.277 5.672 4.340 1.757 0.000 0.272 172 L C 0.329 177.203 176.870 0.005 0.000 1.161 172 L CA 0.431 55.201 54.840 -0.118 0.000 0.845 172 L CB -0.292 41.492 42.059 -0.458 0.000 1.119 172 L HN 0.274 nan 8.230 nan 0.000 0.464 173 N N 4.784 123.468 118.700 -0.026 0.000 3.105 173 N HA 0.175 5.969 4.740 1.757 0.000 0.256 173 N C 1.275 176.811 175.510 0.043 0.000 1.174 173 N CA -0.169 52.911 53.050 0.050 0.000 1.030 173 N CB 0.821 39.354 38.487 0.077 0.000 1.305 173 N HN 0.548 nan 8.380 nan 0.000 0.509 174 L N 0.056 121.319 121.223 0.067 0.000 2.089 174 L HA -0.212 5.182 4.340 1.757 0.000 0.213 174 L C 2.299 179.274 176.870 0.174 0.000 1.079 174 L CA 1.522 56.435 54.840 0.122 0.000 0.758 174 L CB -0.770 41.402 42.059 0.189 0.000 0.891 174 L HN 0.420 nan 8.230 nan 0.000 0.433 175 T N -3.595 111.059 114.554 0.166 0.000 3.148 175 T HA 0.036 5.440 4.350 1.757 0.000 0.253 175 T C 1.471 176.286 174.700 0.191 0.000 1.134 175 T CA 0.149 62.353 62.100 0.173 0.000 1.051 175 T CB 0.045 69.001 68.868 0.146 0.000 0.959 175 T HN 0.364 nan 8.240 nan 0.000 0.525 176 R N 0.707 121.344 120.500 0.228 0.000 2.549 176 R HA 0.215 5.609 4.340 1.757 0.000 0.399 176 R C 0.544 177.119 176.300 0.458 0.000 0.964 176 R CA 0.107 56.434 56.100 0.378 0.000 1.173 176 R CB 0.292 30.799 30.300 0.345 0.000 1.535 176 R HN 0.395 nan 8.270 nan 0.000 0.551 177 N N -0.288 118.561 118.700 0.248 0.000 2.235 177 N HA 0.076 5.870 4.740 1.757 0.000 0.231 177 N C 0.956 176.554 175.510 0.146 0.000 1.177 177 N CA 0.555 53.665 53.050 0.100 0.000 0.874 177 N CB 1.130 39.509 38.487 -0.180 0.000 1.097 177 N HN 0.188 nan 8.380 nan 0.000 0.518 178 G N 0.188 109.182 108.800 0.324 0.000 2.225 178 G HA2 -0.391 4.623 3.960 1.757 0.000 0.254 178 G HA3 -0.391 4.623 3.960 1.757 0.000 0.254 178 G C 0.528 175.613 174.900 0.309 0.000 0.988 178 G CA 0.572 45.877 45.100 0.340 0.000 0.625 178 G HN 0.302 nan 8.290 nan 0.000 0.527 179 Y N 0.898 121.235 120.300 0.062 0.000 2.153 179 Y HA 0.362 5.966 4.550 1.756 0.000 0.289 179 Y C 2.248 178.271 175.900 0.204 0.000 1.127 179 Y CA 1.591 59.769 58.100 0.129 0.000 1.131 179 Y CB -0.773 37.782 38.460 0.158 0.000 0.995 179 Y HN 1.455 nan 8.280 nan 0.000 0.505 180 G N -0.377 108.638 108.800 0.358 0.000 2.730 180 G HA2 0.142 5.156 3.960 1.757 0.000 0.686 180 G HA3 0.142 5.156 3.960 1.757 0.000 0.686 180 G C -0.530 174.521 174.900 0.253 0.000 1.343 180 G CA -0.344 44.910 45.100 0.256 0.000 0.826 180 G HN 0.821 nan 8.290 nan 0.000 0.582 181 S N -1.357 114.471 115.700 0.213 0.000 2.596 181 S HA 0.791 6.315 4.470 1.757 0.000 0.270 181 S C -0.229 174.491 174.600 0.199 0.000 1.155 181 S CA 0.086 58.418 58.200 0.221 0.000 0.827 181 S CB 1.682 65.024 63.200 0.237 0.000 1.130 181 S HN 1.611 nan 8.310 nan 0.000 0.467 182 T N 3.193 117.875 114.554 0.214 0.000 2.908 182 T HA 0.210 5.614 4.350 1.757 0.000 0.301 182 T C -0.442 174.360 174.700 0.170 0.000 1.019 182 T CA 0.151 62.349 62.100 0.164 0.000 1.152 182 T CB -0.001 68.973 68.868 0.176 0.000 0.966 182 T HN 0.471 nan 8.240 nan 0.000 0.540 183 Q N 2.366 122.208 119.800 0.071 0.000 2.293 183 Q HA 0.324 5.719 4.340 1.757 0.000 0.261 183 Q C -1.132 174.859 176.000 -0.015 0.000 0.960 183 Q CA -0.439 55.429 55.803 0.110 0.000 0.882 183 Q CB 1.553 30.364 28.738 0.122 0.000 1.275 183 Q HN 0.641 nan 8.270 nan 0.000 0.445 184 Y N 2.045 122.405 120.300 0.100 0.000 2.369 184 Y HA 0.407 6.010 4.550 1.756 0.000 0.337 184 Y C 0.330 176.310 175.900 0.134 0.000 0.961 184 Y CA -0.484 57.690 58.100 0.122 0.000 1.186 184 Y CB 0.931 39.443 38.460 0.087 0.000 1.139 184 Y HN 0.402 nan 8.280 nan 0.000 0.494 185 I N 4.949 125.664 120.570 0.242 0.000 2.304 185 I HA 0.367 5.591 4.170 1.757 0.000 0.291 185 I C -0.007 176.273 176.117 0.271 0.000 1.018 185 I CA -0.716 60.718 61.300 0.222 0.000 1.260 185 I CB 0.806 38.891 38.000 0.141 0.000 1.390 185 I HN 0.446 nan 8.210 nan 0.000 0.475 186 R N 6.041 126.706 120.500 0.275 0.000 2.316 186 R HA 0.510 5.905 4.340 1.757 0.000 0.314 186 R C -1.009 175.445 176.300 0.257 0.000 1.069 186 R CA -0.033 56.239 56.100 0.288 0.000 0.959 186 R CB 0.703 31.169 30.300 0.277 0.000 0.987 186 R HN 0.489 nan 8.270 nan 0.000 0.446 187 F N 0.711 120.635 119.950 -0.043 0.000 2.703 187 F HA 0.353 5.926 4.527 1.744 0.000 0.308 187 F C -1.447 174.214 175.800 -0.232 0.000 1.126 187 F CA -0.579 57.081 58.000 -0.568 0.000 0.959 187 F CB 2.081 40.842 39.000 -0.399 0.000 1.297 187 F HN 0.375 nan 8.300 nan 0.000 0.441 188 S N 4.693 119.479 115.700 -1.523 0.000 2.571 188 S HA 0.586 6.110 4.470 1.757 0.000 0.284 188 S C -2.607 171.363 174.600 -1.050 0.000 1.128 188 S CA -1.389 56.440 58.200 -0.618 0.000 0.970 188 S CB 2.191 65.525 63.200 0.222 0.000 1.039 188 S HN 0.516 nan 8.310 nan 0.000 0.485 189 P HA 0.268 nan 4.420 nan 0.000 0.261 189 P C -0.157 177.003 177.300 -0.234 0.000 1.268 189 P CA 0.132 63.001 63.100 -0.386 0.000 0.833 189 P CB 0.209 31.760 31.700 -0.249 0.000 1.231 190 D N -0.617 119.657 120.400 -0.209 0.000 2.349 190 D HA 0.157 5.852 4.640 1.757 0.000 0.214 190 D C 0.070 175.941 176.300 -0.716 0.000 1.063 190 D CA 0.513 54.279 54.000 -0.391 0.000 0.847 190 D CB 0.175 40.749 40.800 -0.377 0.000 0.933 190 D HN 0.207 nan 8.370 nan 0.000 0.513 191 F N -0.558 119.320 119.950 -0.119 0.000 2.599 191 F HA 0.424 6.003 4.527 1.754 0.000 0.311 191 F C 0.342 176.100 175.800 -0.070 0.000 1.076 191 F CA -0.798 57.123 58.000 -0.131 0.000 0.937 191 F CB 2.455 41.307 39.000 -0.247 0.000 1.282 191 F HN -0.450 nan 8.300 nan 0.000 0.460 192 T N 0.933 115.570 114.554 0.137 0.000 2.843 192 T HA 0.685 6.089 4.350 1.757 0.000 0.302 192 T C -1.641 173.095 174.700 0.061 0.000 1.232 192 T CA -0.566 61.626 62.100 0.153 0.000 1.009 192 T CB 0.756 69.850 68.868 0.376 0.000 1.254 192 T HN 0.243 nan 8.240 nan 0.000 0.504 193 F N 0.858 120.995 119.950 0.312 0.000 2.397 193 F HA 0.673 6.254 4.527 1.755 0.000 0.331 193 F C 1.194 177.242 175.800 0.414 0.000 1.090 193 F CA -0.666 57.517 58.000 0.305 0.000 1.065 193 F CB 1.176 40.294 39.000 0.196 0.000 1.184 193 F HN 0.645 nan 8.300 nan 0.000 0.499 194 G N 1.244 110.408 108.800 0.606 0.000 2.389 194 G HA2 0.597 5.611 3.960 1.757 0.000 0.317 194 G HA3 0.597 5.611 3.960 1.757 0.000 0.317 194 G C -1.540 173.624 174.900 0.441 0.000 1.137 194 G CA -0.453 44.966 45.100 0.533 0.000 0.870 194 G HN 0.582 nan 8.290 nan 0.000 0.496 195 F N -0.891 119.190 119.950 0.218 0.000 2.664 195 F HA 0.757 6.337 4.527 1.756 0.000 0.317 195 F C -0.571 175.334 175.800 0.175 0.000 1.108 195 F CA -1.593 56.507 58.000 0.166 0.000 0.957 195 F CB 1.451 40.526 39.000 0.125 0.000 1.365 195 F HN 0.261 nan 8.300 nan 0.000 0.475 196 E N 0.833 121.183 120.200 0.250 0.000 2.191 196 E HA 0.210 5.615 4.350 1.757 0.000 0.274 196 E C 0.089 176.820 176.600 0.219 0.000 0.948 196 E CA -0.375 56.113 56.400 0.147 0.000 0.802 196 E CB 1.877 31.657 29.700 0.133 0.000 1.137 196 E HN 0.740 nan 8.360 nan 0.000 0.397 197 E N 0.626 120.907 120.200 0.136 0.000 2.110 197 E HA -0.068 5.336 4.350 1.757 0.000 0.193 197 E C 0.182 176.838 176.600 0.093 0.000 0.988 197 E CA 0.779 57.223 56.400 0.073 0.000 0.804 197 E CB -0.004 29.708 29.700 0.020 0.000 0.745 197 E HN 0.095 nan 8.360 nan 0.000 0.458 198 S N 1.692 117.451 115.700 0.099 0.000 2.489 198 S HA 0.103 5.627 4.470 1.757 0.000 0.277 198 S C 0.900 175.554 174.600 0.091 0.000 1.230 198 S CA -0.526 57.723 58.200 0.082 0.000 1.053 198 S CB 1.027 64.269 63.200 0.069 0.000 0.955 198 S HN 0.148 nan 8.310 nan 0.000 0.488 199 L N 3.667 124.937 121.223 0.079 0.000 2.012 199 L HA -0.114 5.281 4.340 1.757 0.000 0.210 199 L C 2.142 179.062 176.870 0.083 0.000 1.073 199 L CA 2.135 57.023 54.840 0.079 0.000 0.748 199 L CB -0.873 41.222 42.059 0.061 0.000 0.891 199 L HN 0.845 nan 8.230 nan 0.000 0.431 200 E N -1.060 119.184 120.200 0.074 0.000 2.160 200 E HA -0.186 5.219 4.350 1.757 0.000 0.195 200 E C 2.106 178.746 176.600 0.066 0.000 0.991 200 E CA 1.556 58.002 56.400 0.075 0.000 0.810 200 E CB 0.164 29.902 29.700 0.064 0.000 0.742 200 E HN 0.426 nan 8.360 nan 0.000 0.466 201 V N 0.498 120.450 119.914 0.063 0.000 2.379 201 V HA -0.162 5.012 4.120 1.757 0.000 0.243 201 V C 1.942 178.080 176.094 0.073 0.000 1.035 201 V CA 1.820 64.149 62.300 0.049 0.000 1.035 201 V CB -0.469 31.386 31.823 0.053 0.000 0.673 201 V HN 0.266 nan 8.190 nan 0.000 0.457 202 D N 0.815 121.283 120.400 0.113 0.000 2.182 202 D HA -0.152 5.542 4.640 1.757 0.000 0.201 202 D C 1.943 178.353 176.300 0.182 0.000 0.986 202 D CA 1.757 55.850 54.000 0.154 0.000 0.847 202 D CB -0.042 40.863 40.800 0.176 0.000 0.942 202 D HN 0.581 nan 8.370 nan 0.000 0.467 203 T N -2.826 111.830 114.554 0.170 0.000 3.235 203 T HA 0.139 5.544 4.350 1.757 0.000 0.251 203 T C 0.277 175.151 174.700 0.290 0.000 1.060 203 T CA -0.634 61.630 62.100 0.274 0.000 0.949 203 T CB -0.509 68.472 68.868 0.189 0.000 1.020 203 T HN -0.039 nan 8.240 nan 0.000 0.564 204 N N 1.950 120.671 118.700 0.035 0.000 2.372 204 N HA 0.378 6.173 4.740 1.757 0.000 0.285 204 N C -1.840 173.321 175.510 -0.581 0.000 1.008 204 N CA -2.336 50.451 53.050 -0.438 0.000 0.880 204 N CB 2.110 40.397 38.487 -0.333 0.000 1.239 204 N HN -0.169 nan 8.380 nan 0.000 0.484 205 P HA -0.086 nan 4.420 nan 0.000 0.230 205 P C 0.474 177.503 177.300 -0.451 0.000 1.158 205 P CA 1.009 63.517 63.100 -0.987 0.000 0.769 205 P CB 0.366 31.265 31.700 -1.336 0.000 0.807 206 L N -2.136 118.852 121.223 -0.391 0.000 2.616 206 L HA 0.192 5.586 4.340 1.757 0.000 0.229 206 L C 0.527 177.319 176.870 -0.129 0.000 1.110 206 L CA -0.085 54.632 54.840 -0.204 0.000 0.884 206 L CB -0.016 41.947 42.059 -0.160 0.000 1.115 206 L HN -0.085 nan 8.230 nan 0.000 0.481 207 L N 0.141 121.285 121.223 -0.131 0.000 2.342 207 L HA 0.799 6.193 4.340 1.757 0.000 0.271 207 L C 0.318 177.171 176.870 -0.027 0.000 1.008 207 L CA -0.556 54.245 54.840 -0.066 0.000 0.818 207 L CB 1.139 43.164 42.059 -0.056 0.000 1.296 207 L HN 0.124 nan 8.230 nan 0.000 0.427 208 G N 1.766 110.558 108.800 -0.013 0.000 2.785 208 G HA2 0.227 5.241 3.960 1.757 0.000 0.686 208 G HA3 0.227 5.241 3.960 1.757 0.000 0.686 208 G C 0.042 174.942 174.900 -0.001 0.000 1.155 208 G CA -0.119 44.984 45.100 0.005 0.000 0.760 208 G HN 1.082 nan 8.290 nan 0.000 0.624 209 A N 0.808 123.622 122.820 -0.011 0.000 2.343 209 A HA 0.724 6.099 4.320 1.757 0.000 0.223 209 A C 2.005 179.584 177.584 -0.009 0.000 1.214 209 A CA 1.478 53.497 52.037 -0.030 0.000 0.900 209 A CB -0.113 18.860 19.000 -0.045 0.000 0.942 209 A HN 2.998 nan 8.150 nan 0.000 0.507 210 G N 0.507 109.322 108.800 0.024 0.000 2.742 210 G HA2 -0.200 4.814 3.960 1.757 0.000 0.257 210 G HA3 -0.200 4.814 3.960 1.757 0.000 0.257 210 G C 0.476 175.383 174.900 0.011 0.000 1.143 210 G CA 0.483 45.626 45.100 0.071 0.000 1.064 210 G HN 0.494 nan 8.290 nan 0.000 0.529 211 K N -0.854 119.467 120.400 -0.131 0.000 2.057 211 K HA 0.088 5.462 4.320 1.757 0.000 0.207 211 K C 0.540 176.722 176.600 -0.696 0.000 1.049 211 K CA 0.852 56.927 56.287 -0.353 0.000 0.931 211 K CB -0.022 32.272 32.500 -0.344 0.000 0.714 211 K HN 0.356 nan 8.250 nan 0.000 0.440 212 F N 0.254 119.845 119.950 -0.597 0.000 2.422 212 F HA 0.418 5.998 4.527 1.756 0.000 0.333 212 F C 0.122 175.466 175.800 -0.759 0.000 1.095 212 F CA -1.102 56.411 58.000 -0.810 0.000 1.038 212 F CB 1.588 39.931 39.000 -1.095 0.000 1.156 212 F HN -0.065 nan 8.300 nan 0.000 0.483 213 A N 1.813 124.366 122.820 -0.444 0.000 2.301 213 A HA 0.570 5.944 4.320 1.757 0.000 0.312 213 A C -0.173 177.618 177.584 0.345 0.000 1.182 213 A CA -0.533 51.358 52.037 -0.242 0.000 0.826 213 A CB 0.189 18.656 19.000 -0.888 0.000 1.134 213 A HN 0.705 nan 8.150 nan 0.000 0.501 214 T N 2.078 116.954 114.554 0.537 0.000 2.870 214 T HA 0.102 5.506 4.350 1.757 0.000 0.300 214 T C 0.088 175.082 174.700 0.490 0.000 0.989 214 T CA 0.235 62.648 62.100 0.522 0.000 1.139 214 T CB 0.299 69.438 68.868 0.452 0.000 0.920 214 T HN 0.659 nan 8.240 nan 0.000 0.537 215 D N 4.583 125.237 120.400 0.424 0.000 2.358 215 D HA 0.060 5.754 4.640 1.757 0.000 0.258 215 D C -1.011 175.459 176.300 0.283 0.000 1.223 215 D CA -2.137 52.109 54.000 0.411 0.000 0.886 215 D CB 1.343 42.283 40.800 0.234 0.000 1.120 215 D HN 0.194 nan 8.370 nan 0.000 0.482 216 P HA -0.173 nan 4.420 nan 0.000 0.222 216 P C 0.942 178.326 177.300 0.141 0.000 1.142 216 P CA 0.795 64.049 63.100 0.256 0.000 0.788 216 P CB 0.214 32.011 31.700 0.161 0.000 0.767 217 A N -0.128 122.679 122.820 -0.022 0.000 1.969 217 A HA -0.066 5.308 4.320 1.757 0.000 0.218 217 A C 2.416 179.913 177.584 -0.145 0.000 1.169 217 A CA 1.355 53.270 52.037 -0.202 0.000 0.635 217 A CB -1.416 17.274 19.000 -0.516 0.000 0.810 217 A HN 0.095 nan 8.150 nan 0.000 0.445 218 V N -0.363 119.537 119.914 -0.023 0.000 2.379 218 V HA -0.186 4.988 4.120 1.757 0.000 0.245 218 V C 2.722 178.872 176.094 0.093 0.000 1.044 218 V CA 2.371 64.743 62.300 0.120 0.000 1.036 218 V CB -1.145 30.789 31.823 0.185 0.000 0.664 218 V HN 0.591 nan 8.190 nan 0.000 0.453 219 T N 0.709 115.364 114.554 0.167 0.000 2.708 219 T HA -0.196 5.208 4.350 1.757 0.000 0.266 219 T C 1.897 176.673 174.700 0.127 0.000 1.037 219 T CA 1.875 64.133 62.100 0.264 0.000 1.146 219 T CB -0.345 68.850 68.868 0.545 0.000 0.865 219 T HN 0.298 nan 8.240 nan 0.000 0.435 220 L N 1.505 122.650 121.223 -0.130 0.000 2.056 220 L HA 0.142 5.537 4.340 1.757 0.000 0.207 220 L C 2.618 179.218 176.870 -0.451 0.000 1.078 220 L CA 1.830 56.303 54.840 -0.612 0.000 0.749 220 L CB -1.127 40.353 42.059 -0.965 0.000 0.901 220 L HN 0.218 nan 8.230 nan 0.000 0.433 221 A N -1.254 121.314 122.820 -0.419 0.000 1.908 221 A HA -0.331 5.043 4.320 1.757 0.000 0.218 221 A C 2.276 179.652 177.584 -0.346 0.000 1.181 221 A CA 1.933 53.610 52.037 -0.600 0.000 0.627 221 A CB -1.134 17.235 19.000 -1.053 0.000 0.818 221 A HN 0.753 nan 8.150 nan 0.000 0.445 222 H N -0.319 118.626 119.070 -0.209 0.000 2.319 222 H HA -0.124 5.485 4.556 1.755 0.000 0.299 222 H C 2.001 177.299 175.328 -0.050 0.000 1.092 222 H CA 2.024 58.037 56.048 -0.059 0.000 1.302 222 H CB 0.087 29.876 29.762 0.045 0.000 1.373 222 H HN 0.389 nan 8.280 nan 0.000 0.497 223 E N 0.489 120.727 120.200 0.063 0.000 2.110 223 E HA -0.129 5.275 4.350 1.757 0.000 0.193 223 E C 2.594 179.158 176.600 -0.060 0.000 0.988 223 E CA 0.876 57.295 56.400 0.032 0.000 0.804 223 E CB -0.302 29.414 29.700 0.026 0.000 0.745 223 E HN 0.552 nan 8.360 nan 0.000 0.458 224 L N 0.399 121.519 121.223 -0.172 0.000 2.083 224 L HA -0.154 5.240 4.340 1.757 0.000 0.209 224 L C 2.520 179.295 176.870 -0.157 0.000 1.083 224 L CA 0.849 55.589 54.840 -0.167 0.000 0.752 224 L CB -0.424 41.473 42.059 -0.269 0.000 0.899 224 L HN 0.086 nan 8.230 nan 0.000 0.433 225 I N -1.231 119.213 120.570 -0.211 0.000 2.179 225 I HA -0.338 4.886 4.170 1.757 0.000 0.242 225 I C 2.676 178.497 176.117 -0.493 0.000 1.088 225 I CA 1.274 62.410 61.300 -0.274 0.000 1.357 225 I CB -0.553 37.312 38.000 -0.225 0.000 1.051 225 I HN 0.330 nan 8.210 nan 0.000 0.409 226 H N 0.903 119.710 119.070 -0.440 0.000 2.353 226 H HA -0.145 5.465 4.556 1.756 0.000 0.300 226 H C 2.264 177.502 175.328 -0.150 0.000 1.090 226 H CA 1.682 57.535 56.048 -0.325 0.000 1.327 226 H CB 0.297 29.971 29.762 -0.148 0.000 1.383 226 H HN 0.361 nan 8.280 nan 0.000 0.508 227 A N 1.226 124.055 122.820 0.015 0.000 1.930 227 A HA -0.199 5.175 4.320 1.757 0.000 0.217 227 A C 2.274 179.900 177.584 0.071 0.000 1.175 227 A CA 1.723 53.798 52.037 0.064 0.000 0.627 227 A CB -0.344 18.697 19.000 0.069 0.000 0.815 227 A HN 0.689 nan 8.150 nan 0.000 0.443 228 E N -0.441 119.776 120.200 0.028 0.000 2.204 228 E HA -0.195 5.209 4.350 1.757 0.000 0.194 228 E C 1.566 178.340 176.600 0.290 0.000 0.989 228 E CA 1.520 58.026 56.400 0.176 0.000 0.824 228 E CB -0.816 28.969 29.700 0.141 0.000 0.756 228 E HN 0.831 nan 8.360 nan 0.000 0.477 229 H N 0.652 119.766 119.070 0.073 0.000 2.321 229 H HA 0.076 5.687 4.556 1.759 0.000 0.300 229 H C 2.080 177.454 175.328 0.077 0.000 1.087 229 H CA 1.154 57.210 56.048 0.013 0.000 1.319 229 H CB 0.068 29.739 29.762 -0.151 0.000 1.379 229 H HN 0.050 nan 8.280 nan 0.000 0.501 230 R N 0.457 121.066 120.500 0.181 0.000 2.115 230 R HA -0.066 5.329 4.340 1.757 0.000 0.230 230 R C 2.269 178.687 176.300 0.197 0.000 1.111 230 R CA 0.714 56.911 56.100 0.161 0.000 0.976 230 R CB -0.095 30.282 30.300 0.128 0.000 0.870 230 R HN 0.287 nan 8.270 nan 0.000 0.445 231 L N -0.814 120.537 121.223 0.213 0.000 2.141 231 L HA -0.144 5.251 4.340 1.757 0.000 0.209 231 L C 1.270 178.184 176.870 0.073 0.000 1.094 231 L CA 1.110 56.040 54.840 0.151 0.000 0.763 231 L CB -0.044 42.097 42.059 0.137 0.000 0.908 231 L HN 0.203 nan 8.230 nan 0.000 0.437 232 Y N -0.393 120.027 120.300 0.200 0.000 2.466 232 Y HA 0.214 5.818 4.550 1.756 0.000 0.272 232 Y C 1.677 177.778 175.900 0.335 0.000 1.169 232 Y CA 0.283 58.543 58.100 0.267 0.000 1.285 232 Y CB 0.077 38.709 38.460 0.286 0.000 1.078 232 Y HN 0.206 nan 8.280 nan 0.000 0.523 233 G N 1.843 110.847 108.800 0.340 0.000 2.249 233 G HA2 -0.311 4.703 3.960 1.757 0.000 0.273 233 G HA3 -0.311 4.703 3.960 1.757 0.000 0.273 233 G C 0.581 175.609 174.900 0.214 0.000 1.036 233 G CA 0.769 46.045 45.100 0.294 0.000 0.824 233 G HN 0.662 nan 8.290 nan 0.000 0.504 234 I N -3.039 117.544 120.570 0.022 0.000 3.707 234 I HA 0.766 5.990 4.170 1.757 0.000 0.330 234 I C 0.938 176.735 176.117 -0.534 0.000 1.572 234 I CA -0.269 60.665 61.300 -0.609 0.000 1.104 234 I CB 0.450 38.200 38.000 -0.416 0.000 1.240 234 I HN 0.317 nan 8.210 nan 0.000 0.475 235 A N 1.882 124.607 122.820 -0.159 0.000 2.462 235 A HA 0.516 5.891 4.320 1.757 0.000 0.243 235 A C 0.165 177.717 177.584 -0.053 0.000 1.076 235 A CA -0.180 51.793 52.037 -0.105 0.000 0.773 235 A CB 0.147 19.139 19.000 -0.014 0.000 1.010 235 A HN 0.499 nan 8.150 nan 0.000 0.493 236 I N 2.638 123.136 120.570 -0.121 0.000 2.496 236 I HA -0.008 5.216 4.170 1.757 0.000 0.285 236 I C 0.910 176.994 176.117 -0.055 0.000 1.080 236 I CA -0.397 60.808 61.300 -0.159 0.000 1.404 236 I CB 0.372 38.175 38.000 -0.328 0.000 1.403 236 I HN 0.701 nan 8.210 nan 0.000 0.539 237 N N 9.508 128.190 118.700 -0.030 0.000 2.294 237 N HA -0.045 5.749 4.740 1.757 0.000 0.263 237 N C -1.387 174.120 175.510 -0.004 0.000 1.281 237 N CA -0.897 52.158 53.050 0.008 0.000 0.846 237 N CB 1.023 39.511 38.487 0.002 0.000 1.061 237 N HN 0.376 nan 8.380 nan 0.000 0.478 238 P HA -0.149 nan 4.420 nan 0.000 0.223 238 P C 0.395 177.692 177.300 -0.006 0.000 1.144 238 P CA 1.089 64.206 63.100 0.028 0.000 0.783 238 P CB 0.079 31.812 31.700 0.056 0.000 0.771 239 N N -0.828 117.862 118.700 -0.017 0.000 2.521 239 N HA -0.071 5.723 4.740 1.757 0.000 0.188 239 N C 0.645 176.097 175.510 -0.096 0.000 1.146 239 N CA 0.327 53.355 53.050 -0.036 0.000 0.893 239 N CB -0.571 37.906 38.487 -0.017 0.000 0.975 239 N HN -0.106 nan 8.380 nan 0.000 0.451 240 R N 1.420 121.834 120.500 -0.144 0.000 2.235 240 R HA 0.274 5.668 4.340 1.757 0.000 0.338 240 R C -0.324 175.607 176.300 -0.616 0.000 1.087 240 R CA -0.409 55.475 56.100 -0.360 0.000 0.948 240 R CB 0.463 30.640 30.300 -0.205 0.000 1.099 240 R HN 0.205 nan 8.270 nan 0.000 0.483 241 V N 0.045 119.611 119.914 -0.581 0.000 3.126 241 V HA 0.631 5.805 4.120 1.757 0.000 0.314 241 V C -0.606 175.395 176.094 -0.154 0.000 1.138 241 V CA -1.291 60.811 62.300 -0.330 0.000 1.034 241 V CB 2.570 34.343 31.823 -0.084 0.000 1.075 241 V HN 0.526 nan 8.190 nan 0.000 0.442 242 F N 1.382 121.349 119.950 0.028 0.000 2.402 242 F HA 0.568 6.149 4.527 1.756 0.000 0.355 242 F C 0.515 176.347 175.800 0.053 0.000 1.123 242 F CA -0.774 57.329 58.000 0.171 0.000 1.021 242 F CB 1.283 40.435 39.000 0.254 0.000 1.160 242 F HN 0.541 nan 8.300 nan 0.000 0.451 243 K N 6.796 127.051 120.400 -0.242 0.000 2.127 243 K HA 0.199 5.573 4.320 1.757 0.000 0.261 243 K C -0.418 175.698 176.600 -0.807 0.000 1.129 243 K CA -0.401 55.675 56.287 -0.350 0.000 0.993 243 K CB 0.576 32.987 32.500 -0.148 0.000 1.410 243 K HN 0.454 nan 8.250 nan 0.000 0.380 244 V N 3.486 122.814 119.914 -0.975 0.000 2.742 244 V HA -0.209 4.965 4.120 1.757 0.000 0.302 244 V C 1.197 176.970 176.094 -0.536 0.000 1.133 244 V CA 1.036 62.708 62.300 -1.047 0.000 1.284 244 V CB -0.498 31.037 31.823 -0.479 0.000 0.850 244 V HN 0.922 nan 8.190 nan 0.000 0.494 245 N N 1.113 119.544 118.700 -0.448 0.000 2.167 245 N HA 0.064 5.859 4.740 1.757 0.000 0.234 245 N C 0.634 176.121 175.510 -0.037 0.000 1.312 245 N CA -0.014 52.947 53.050 -0.148 0.000 0.861 245 N CB 0.791 39.237 38.487 -0.068 0.000 1.217 245 N HN 0.526 nan 8.380 nan 0.000 0.504 246 T N -0.294 114.221 114.554 -0.064 0.000 3.022 246 T HA 0.119 5.523 4.350 1.757 0.000 0.250 246 T C -0.070 174.659 174.700 0.049 0.000 1.060 246 T CA 0.018 62.151 62.100 0.055 0.000 1.013 246 T CB 0.008 68.962 68.868 0.144 0.000 0.982 246 T HN 0.229 nan 8.240 nan 0.000 0.508 247 N N 0.916 119.621 118.700 0.009 0.000 2.448 247 N HA 0.427 6.222 4.740 1.757 0.000 0.279 247 N C 0.787 176.401 175.510 0.173 0.000 1.025 247 N CA -0.123 53.002 53.050 0.124 0.000 0.898 247 N CB 1.768 40.307 38.487 0.086 0.000 1.303 247 N HN 0.046 nan 8.380 nan 0.000 0.495 248 A N 3.588 126.482 122.820 0.124 0.000 2.024 248 A HA -0.157 5.217 4.320 1.757 0.000 0.220 248 A C 0.938 178.447 177.584 -0.124 0.000 1.164 248 A CA 1.349 53.352 52.037 -0.055 0.000 0.643 248 A CB -0.523 18.356 19.000 -0.203 0.000 0.806 248 A HN 0.766 nan 8.150 nan 0.000 0.451 249 Y N -3.009 117.405 120.300 0.191 0.000 2.475 249 Y HA 0.002 5.606 4.550 1.757 0.000 0.289 249 Y C 2.071 178.122 175.900 0.251 0.000 1.121 249 Y CA 0.762 58.967 58.100 0.175 0.000 1.257 249 Y CB -0.350 38.172 38.460 0.103 0.000 1.026 249 Y HN 0.363 nan 8.280 nan 0.000 0.555 250 Y N 0.479 120.939 120.300 0.265 0.000 2.176 250 Y HA -0.142 5.462 4.550 1.756 0.000 0.291 250 Y C 2.237 178.151 175.900 0.023 0.000 1.122 250 Y CA 1.222 59.402 58.100 0.132 0.000 1.128 250 Y CB -0.451 38.020 38.460 0.018 0.000 1.005 250 Y HN 0.108 nan 8.280 nan 0.000 0.509 251 E N -0.198 120.088 120.200 0.144 0.000 2.058 251 E HA -0.320 5.084 4.350 1.757 0.000 0.194 251 E C 2.242 178.847 176.600 0.008 0.000 0.997 251 E CA 1.619 58.036 56.400 0.029 0.000 0.801 251 E CB -0.367 29.330 29.700 -0.004 0.000 0.746 251 E HN 0.442 nan 8.360 nan 0.000 0.450 252 M N 0.599 120.199 119.600 0.000 0.000 2.108 252 M HA -0.202 5.332 4.480 1.757 0.000 0.257 252 M C 1.521 177.816 176.300 -0.009 0.000 1.071 252 M CA 1.665 56.950 55.300 -0.025 0.000 1.093 252 M CB 0.079 32.644 32.600 -0.057 0.000 1.345 252 M HN -0.075 nan 8.290 nan 0.000 0.403 253 S N -0.555 115.149 115.700 0.007 0.000 2.556 253 S HA 0.260 5.784 4.470 1.757 0.000 0.216 253 S C 0.995 175.583 174.600 -0.021 0.000 0.970 253 S CA 0.451 58.645 58.200 -0.010 0.000 0.912 253 S CB 0.257 63.446 63.200 -0.019 0.000 0.790 253 S HN 0.826 nan 8.310 nan 0.000 0.504 254 G N 2.085 110.877 108.800 -0.013 0.000 2.258 254 G HA2 -0.271 4.743 3.960 1.757 0.000 0.274 254 G HA3 -0.271 4.743 3.960 1.757 0.000 0.274 254 G C 0.019 174.904 174.900 -0.026 0.000 1.021 254 G CA 0.098 45.186 45.100 -0.021 0.000 0.798 254 G HN 0.486 nan 8.290 nan 0.000 0.507 255 L N -0.528 120.677 121.223 -0.030 0.000 2.461 255 L HA 0.490 5.884 4.340 1.757 0.000 0.272 255 L C 0.780 177.665 176.870 0.025 0.000 1.197 255 L CA 0.205 55.019 54.840 -0.044 0.000 0.836 255 L CB 0.540 42.468 42.059 -0.218 0.000 1.105 255 L HN 0.303 nan 8.230 nan 0.000 0.477 256 E N 1.291 121.510 120.200 0.031 0.000 2.317 256 E HA 0.608 6.013 4.350 1.757 0.000 0.270 256 E C -1.502 175.163 176.600 0.110 0.000 0.885 256 E CA -0.793 55.629 56.400 0.037 0.000 0.760 256 E CB 2.987 32.689 29.700 0.003 0.000 1.227 256 E HN 0.180 nan 8.360 nan 0.000 0.434 257 V N 1.835 121.843 119.914 0.156 0.000 2.588 257 V HA 0.240 5.415 4.120 1.757 0.000 0.304 257 V C -0.037 176.190 176.094 0.223 0.000 1.042 257 V CA -0.894 61.545 62.300 0.231 0.000 0.877 257 V CB 1.771 33.788 31.823 0.322 0.000 0.996 257 V HN 0.843 nan 8.190 nan 0.000 0.425 258 S N 4.056 119.857 115.700 0.168 0.000 2.568 258 S HA 0.226 5.750 4.470 1.757 0.000 0.282 258 S C 0.923 175.684 174.600 0.269 0.000 1.338 258 S CA -0.186 58.098 58.200 0.140 0.000 1.045 258 S CB 0.267 63.536 63.200 0.116 0.000 0.873 258 S HN 0.434 nan 8.310 nan 0.000 0.516 259 F N 1.295 121.302 119.950 0.094 0.000 2.202 259 F HA -0.021 5.559 4.527 1.756 0.000 0.301 259 F C 2.453 178.263 175.800 0.016 0.000 1.082 259 F CA 1.455 59.498 58.000 0.071 0.000 1.313 259 F CB -1.390 37.657 39.000 0.078 0.000 1.024 259 F HN 0.742 nan 8.300 nan 0.000 0.495 260 E N 0.614 120.937 120.200 0.205 0.000 2.085 260 E HA -0.195 5.209 4.350 1.757 0.000 0.194 260 E C 2.007 178.706 176.600 0.165 0.000 0.994 260 E CA 1.561 58.039 56.400 0.131 0.000 0.801 260 E CB -0.165 29.614 29.700 0.133 0.000 0.743 260 E HN 0.220 nan 8.360 nan 0.000 0.453 261 E N 0.053 120.315 120.200 0.103 0.000 2.072 261 E HA -0.097 5.307 4.350 1.757 0.000 0.190 261 E C 2.328 178.824 176.600 -0.174 0.000 0.982 261 E CA 0.751 57.067 56.400 -0.140 0.000 0.803 261 E CB -0.279 29.124 29.700 -0.495 0.000 0.755 261 E HN 0.378 nan 8.360 nan 0.000 0.453 262 L N 0.515 121.719 121.223 -0.032 0.000 2.083 262 L HA -0.123 5.272 4.340 1.757 0.000 0.209 262 L C 2.804 179.729 176.870 0.091 0.000 1.083 262 L CA 1.191 56.069 54.840 0.063 0.000 0.752 262 L CB -0.432 41.702 42.059 0.125 0.000 0.899 262 L HN 0.069 nan 8.230 nan 0.000 0.433 263 R N -0.082 120.453 120.500 0.059 0.000 2.075 263 R HA -0.128 5.267 4.340 1.757 0.000 0.232 263 R C 2.137 178.488 176.300 0.084 0.000 1.126 263 R CA 1.828 57.945 56.100 0.028 0.000 0.963 263 R CB -0.267 30.014 30.300 -0.032 0.000 0.858 263 R HN 0.167 nan 8.270 nan 0.000 0.435 264 T N 0.534 115.164 114.554 0.127 0.000 2.821 264 T HA -0.124 5.280 4.350 1.757 0.000 0.267 264 T C 1.231 175.990 174.700 0.099 0.000 1.046 264 T CA 1.386 63.537 62.100 0.084 0.000 1.139 264 T CB -0.285 68.560 68.868 -0.038 0.000 0.871 264 T HN 0.279 nan 8.240 nan 0.000 0.454 265 F N 1.435 121.425 119.950 0.066 0.000 2.163 265 F HA 0.253 5.834 4.527 1.757 0.000 0.297 265 F C 1.597 177.456 175.800 0.098 0.000 1.094 265 F CA 1.189 59.280 58.000 0.152 0.000 1.290 265 F CB -0.475 38.635 39.000 0.184 0.000 1.017 265 F HN 0.376 nan 8.300 nan 0.000 0.483 266 G N -0.196 108.717 108.800 0.189 0.000 2.512 266 G HA2 0.152 5.166 3.960 1.757 0.000 0.240 266 G HA3 0.152 5.166 3.960 1.757 0.000 0.240 266 G C 0.723 175.708 174.900 0.142 0.000 1.246 266 G CA -0.064 45.070 45.100 0.055 0.000 0.919 266 G HN 1.472 nan 8.290 nan 0.000 0.577 267 G N -1.215 107.605 108.800 0.033 0.000 2.602 267 G HA2 -0.302 4.713 3.960 1.757 0.000 0.306 267 G HA3 -0.302 4.713 3.960 1.757 0.000 0.306 267 G C 1.046 175.993 174.900 0.079 0.000 1.301 267 G CA 1.712 46.864 45.100 0.086 0.000 0.974 267 G HN 2.145 nan 8.290 nan 0.000 0.547 268 H N 1.220 120.301 119.070 0.018 0.000 2.423 268 H HA -0.076 5.534 4.556 1.757 0.000 0.297 268 H C 2.384 177.548 175.328 -0.275 0.000 1.075 268 H CA 2.130 58.095 56.048 -0.139 0.000 1.342 268 H CB -0.104 29.582 29.762 -0.126 0.000 1.395 268 H HN 0.515 nan 8.280 nan 0.000 0.530 269 D N 0.712 121.091 120.400 -0.034 0.000 2.133 269 D HA -0.140 5.555 4.640 1.757 0.000 0.195 269 D C 2.250 178.484 176.300 -0.110 0.000 0.997 269 D CA 1.448 55.468 54.000 0.033 0.000 0.840 269 D CB -0.485 40.462 40.800 0.244 0.000 0.947 269 D HN 0.475 nan 8.370 nan 0.000 0.452 270 A N 0.620 123.380 122.820 -0.100 0.000 2.019 270 A HA -0.193 5.181 4.320 1.757 0.000 0.219 270 A C 1.856 179.267 177.584 -0.290 0.000 1.164 270 A CA 1.225 53.175 52.037 -0.146 0.000 0.644 270 A CB -0.387 18.556 19.000 -0.095 0.000 0.805 270 A HN 0.182 nan 8.150 nan 0.000 0.449 271 K N -1.164 118.959 120.400 -0.461 0.000 2.515 271 K HA -0.033 5.341 4.320 1.757 0.000 0.196 271 K C 0.765 177.033 176.600 -0.554 0.000 1.038 271 K CA 0.693 56.671 56.287 -0.515 0.000 0.967 271 K CB -0.244 31.885 32.500 -0.619 0.000 0.780 271 K HN 0.497 nan 8.250 nan 0.000 0.483 272 F N 1.046 120.697 119.950 -0.498 0.000 2.661 272 F HA 0.057 5.638 4.527 1.756 0.000 0.298 272 F C 0.970 176.394 175.800 -0.627 0.000 1.137 272 F CA 0.185 57.780 58.000 -0.675 0.000 1.454 272 F CB -0.128 38.198 39.000 -1.123 0.000 1.103 272 F HN -0.125 nan 8.300 nan 0.000 0.577 273 I N 1.794 122.115 120.570 -0.416 0.000 2.308 273 I HA 0.073 5.297 4.170 1.757 0.000 0.293 273 I C -0.151 175.783 176.117 -0.305 0.000 1.078 273 I CA -0.886 60.072 61.300 -0.570 0.000 1.292 273 I CB -0.120 37.504 38.000 -0.628 0.000 1.423 273 I HN 0.059 nan 8.210 nan 0.000 0.493 274 D N 3.730 124.009 120.400 -0.202 0.000 2.419 274 D HA -0.005 5.690 4.640 1.757 0.000 0.236 274 D C 1.053 177.285 176.300 -0.113 0.000 1.165 274 D CA -0.310 53.621 54.000 -0.115 0.000 0.882 274 D CB 0.815 41.589 40.800 -0.044 0.000 1.201 274 D HN 0.360 nan 8.370 nan 0.000 0.443 275 S N 0.686 116.333 115.700 -0.088 0.000 2.380 275 S HA -0.202 5.322 4.470 1.757 0.000 0.229 275 S C 1.682 176.232 174.600 -0.083 0.000 1.043 275 S CA 0.962 59.116 58.200 -0.077 0.000 1.038 275 S CB -0.365 62.800 63.200 -0.059 0.000 0.872 275 S HN 0.464 nan 8.310 nan 0.000 0.456 276 L N 1.489 122.662 121.223 -0.083 0.000 2.017 276 L HA -0.137 5.257 4.340 1.757 0.000 0.208 276 L C 2.621 179.390 176.870 -0.168 0.000 1.073 276 L CA 1.680 56.462 54.840 -0.097 0.000 0.745 276 L CB -0.676 41.340 42.059 -0.070 0.000 0.894 276 L HN 0.329 nan 8.230 nan 0.000 0.432 277 Q N -1.068 118.609 119.800 -0.206 0.000 2.167 277 Q HA -0.250 5.144 4.340 1.757 0.000 0.202 277 Q C 2.086 177.738 176.000 -0.581 0.000 0.970 277 Q CA 1.356 56.896 55.803 -0.439 0.000 0.855 277 Q CB -0.122 28.464 28.738 -0.255 0.000 0.911 277 Q HN 0.492 nan 8.270 nan 0.000 0.438 278 E N 1.328 121.397 120.200 -0.218 0.000 2.051 278 E HA -0.177 5.227 4.350 1.757 0.000 0.192 278 E C 1.646 178.254 176.600 0.012 0.000 0.991 278 E CA 1.302 57.699 56.400 -0.006 0.000 0.799 278 E CB 0.081 29.780 29.700 -0.002 0.000 0.748 278 E HN 0.278 nan 8.360 nan 0.000 0.449 279 N N 0.511 119.171 118.700 -0.067 0.000 2.188 279 N HA -0.175 5.619 4.740 1.757 0.000 0.184 279 N C 1.722 177.189 175.510 -0.072 0.000 1.018 279 N CA 1.174 54.195 53.050 -0.049 0.000 0.858 279 N CB -0.296 38.154 38.487 -0.063 0.000 0.989 279 N HN 0.385 nan 8.380 nan 0.000 0.426 280 E N 0.454 120.546 120.200 -0.180 0.000 2.049 280 E HA -0.187 5.217 4.350 1.757 0.000 0.198 280 E C 1.409 177.961 176.600 -0.079 0.000 1.007 280 E CA 1.180 57.459 56.400 -0.202 0.000 0.809 280 E CB -0.069 29.401 29.700 -0.384 0.000 0.749 280 E HN 0.153 nan 8.360 nan 0.000 0.450 281 F N 0.807 120.795 119.950 0.062 0.000 2.102 281 F HA -0.069 5.514 4.527 1.759 0.000 0.298 281 F C 2.693 178.575 175.800 0.136 0.000 1.105 281 F CA 1.397 59.471 58.000 0.124 0.000 1.239 281 F CB -0.993 38.199 39.000 0.320 0.000 0.991 281 F HN 0.035 nan 8.300 nan 0.000 0.474 282 R N 0.300 120.935 120.500 0.225 0.000 2.091 282 R HA -0.153 5.241 4.340 1.757 0.000 0.238 282 R C 2.240 178.525 176.300 -0.025 0.000 1.136 282 R CA 1.107 57.149 56.100 -0.098 0.000 0.959 282 R CB -0.476 29.765 30.300 -0.098 0.000 0.856 282 R HN 0.211 nan 8.270 nan 0.000 0.437 283 L N 0.151 121.374 121.223 0.000 0.000 2.046 283 L HA -0.209 5.185 4.340 1.757 0.000 0.208 283 L C 2.110 178.985 176.870 0.008 0.000 1.077 283 L CA 1.760 56.600 54.840 -0.001 0.000 0.747 283 L CB -1.047 41.012 42.059 -0.001 0.000 0.896 283 L HN 0.285 nan 8.230 nan 0.000 0.432 284 Y N -0.074 120.142 120.300 -0.141 0.000 2.097 284 Y HA -0.334 5.270 4.550 1.756 0.000 0.282 284 Y C 2.557 178.279 175.900 -0.295 0.000 1.152 284 Y CA 2.082 60.029 58.100 -0.255 0.000 1.136 284 Y CB -0.636 37.594 38.460 -0.384 0.000 0.975 284 Y HN 0.163 nan 8.280 nan 0.000 0.498 285 Y N -1.705 118.668 120.300 0.121 0.000 2.439 285 Y HA -0.190 5.415 4.550 1.759 0.000 0.292 285 Y C 2.262 177.983 175.900 -0.299 0.000 1.130 285 Y CA 1.115 59.237 58.100 0.037 0.000 1.254 285 Y CB -1.230 37.380 38.460 0.250 0.000 1.000 285 Y HN 0.360 nan 8.280 nan 0.000 0.554 286 Y N 1.232 121.125 120.300 -0.677 0.000 2.200 286 Y HA -0.214 5.390 4.550 1.757 0.000 0.290 286 Y C 1.923 177.461 175.900 -0.602 0.000 1.137 286 Y CA 1.478 58.767 58.100 -1.350 0.000 1.163 286 Y CB -0.593 37.218 38.460 -1.081 0.000 0.988 286 Y HN 0.032 nan 8.280 nan 0.000 0.518 287 N N 0.380 118.779 118.700 -0.502 0.000 2.142 287 N HA -0.149 5.646 4.740 1.757 0.000 0.186 287 N C 1.667 176.963 175.510 -0.357 0.000 1.023 287 N CA 1.260 54.029 53.050 -0.467 0.000 0.852 287 N CB -0.197 38.091 38.487 -0.331 0.000 0.998 287 N HN 0.296 nan 8.380 nan 0.000 0.424 288 K N 0.647 120.884 120.400 -0.271 0.000 2.103 288 K HA -0.051 5.323 4.320 1.757 0.000 0.207 288 K C 1.899 178.484 176.600 -0.025 0.000 1.048 288 K CA 0.692 56.907 56.287 -0.120 0.000 0.930 288 K CB -0.629 31.897 32.500 0.043 0.000 0.716 288 K HN 0.165 nan 8.250 nan 0.000 0.444 289 F N 1.804 121.584 119.950 -0.284 0.000 2.186 289 F HA -0.082 5.500 4.527 1.757 0.000 0.299 289 F C 2.117 177.695 175.800 -0.371 0.000 1.090 289 F CA 1.007 58.819 58.000 -0.313 0.000 1.307 289 F CB -0.324 38.606 39.000 -0.116 0.000 1.019 289 F HN 0.009 nan 8.300 nan 0.000 0.489 290 K N -0.106 120.146 120.400 -0.245 0.000 2.097 290 K HA -0.168 5.207 4.320 1.757 0.000 0.206 290 K C 1.632 178.104 176.600 -0.214 0.000 1.049 290 K CA 1.496 57.617 56.287 -0.277 0.000 0.933 290 K CB -0.291 31.968 32.500 -0.400 0.000 0.717 290 K HN 0.180 nan 8.250 nan 0.000 0.442 291 D N 0.565 120.835 120.400 -0.217 0.000 2.144 291 D HA -0.118 5.576 4.640 1.757 0.000 0.199 291 D C 1.964 178.132 176.300 -0.221 0.000 0.984 291 D CA 0.925 54.822 54.000 -0.173 0.000 0.834 291 D CB -0.124 40.591 40.800 -0.142 0.000 0.955 291 D HN -0.055 nan 8.370 nan 0.000 0.465 292 V N 1.478 121.155 119.914 -0.394 0.000 2.427 292 V HA -0.199 4.975 4.120 1.757 0.000 0.248 292 V C 2.546 178.380 176.094 -0.434 0.000 1.051 292 V CA 1.631 63.516 62.300 -0.693 0.000 1.048 292 V CB -0.706 30.364 31.823 -1.256 0.000 0.666 292 V HN 0.161 nan 8.190 nan 0.000 0.456 293 A N 0.838 123.487 122.820 -0.285 0.000 1.902 293 A HA -0.213 5.161 4.320 1.757 0.000 0.217 293 A C 2.573 180.161 177.584 0.007 0.000 1.181 293 A CA 2.314 54.297 52.037 -0.090 0.000 0.623 293 A CB -0.744 18.240 19.000 -0.027 0.000 0.818 293 A HN 0.680 nan 8.150 nan 0.000 0.443 294 S N -0.977 114.699 115.700 -0.040 0.000 2.355 294 S HA -0.153 5.371 4.470 1.757 0.000 0.222 294 S C 1.891 176.509 174.600 0.030 0.000 1.031 294 S CA 1.939 60.139 58.200 -0.001 0.000 0.993 294 S CB -1.279 61.904 63.200 -0.028 0.000 0.859 294 S HN 0.454 nan 8.310 nan 0.000 0.453 295 T N 3.142 117.704 114.554 0.013 0.000 2.720 295 T HA 0.046 5.450 4.350 1.757 0.000 0.268 295 T C 1.727 176.504 174.700 0.128 0.000 1.037 295 T CA 1.631 63.777 62.100 0.078 0.000 1.144 295 T CB -0.604 68.336 68.868 0.120 0.000 0.864 295 T HN 0.327 nan 8.240 nan 0.000 0.444 296 L N 1.095 122.404 121.223 0.142 0.000 2.046 296 L HA -0.119 5.275 4.340 1.757 0.000 0.208 296 L C 2.588 179.599 176.870 0.236 0.000 1.077 296 L CA 1.033 56.008 54.840 0.225 0.000 0.747 296 L CB -0.636 41.572 42.059 0.248 0.000 0.896 296 L HN 0.220 nan 8.230 nan 0.000 0.432 297 N N 0.483 119.305 118.700 0.204 0.000 2.166 297 N HA -0.166 5.628 4.740 1.757 0.000 0.186 297 N C 1.666 177.221 175.510 0.076 0.000 1.019 297 N CA 1.258 54.380 53.050 0.120 0.000 0.856 297 N CB -0.131 38.402 38.487 0.077 0.000 0.993 297 N HN 0.382 nan 8.380 nan 0.000 0.426 298 K N 0.513 120.959 120.400 0.076 0.000 2.418 298 K HA 0.179 5.553 4.320 1.757 0.000 0.195 298 K C 0.431 177.070 176.600 0.064 0.000 1.035 298 K CA -0.070 56.251 56.287 0.058 0.000 1.003 298 K CB 0.278 32.809 32.500 0.051 0.000 0.793 298 K HN 0.070 nan 8.250 nan 0.000 0.494 299 A N 1.587 124.458 122.820 0.085 0.000 2.454 299 A HA 0.098 5.472 4.320 1.757 0.000 0.260 299 A C 0.496 178.123 177.584 0.070 0.000 1.106 299 A CA 0.061 52.148 52.037 0.082 0.000 0.780 299 A CB 0.324 19.385 19.000 0.103 0.000 1.044 299 A HN 0.024 nan 8.150 nan 0.000 0.498 300 K N 0.876 121.311 120.400 0.058 0.000 2.440 300 K HA 0.223 5.598 4.320 1.757 0.000 0.207 300 K C 0.212 176.843 176.600 0.051 0.000 1.112 300 K CA 0.394 56.710 56.287 0.048 0.000 1.036 300 K CB 0.789 33.312 32.500 0.037 0.000 0.935 300 K HN 0.565 nan 8.250 nan 0.000 0.564 301 S N 0.141 115.876 115.700 0.059 0.000 2.588 301 S HA 0.728 6.252 4.470 1.757 0.000 0.275 301 S C -1.538 173.112 174.600 0.083 0.000 1.130 301 S CA -0.693 57.544 58.200 0.062 0.000 0.855 301 S CB 1.359 64.591 63.200 0.053 0.000 1.116 301 S HN 0.164 nan 8.310 nan 0.000 0.472 302 I N 2.641 123.269 120.570 0.096 0.000 2.994 302 I HA 0.568 5.792 4.170 1.757 0.000 0.306 302 I C -1.714 174.493 176.117 0.150 0.000 1.195 302 I CA -1.094 60.295 61.300 0.148 0.000 1.001 302 I CB 1.586 39.678 38.000 0.153 0.000 1.244 302 I HN 0.567 nan 8.210 nan 0.000 0.437 303 I N 3.888 124.579 120.570 0.202 0.000 2.648 303 I HA 0.551 5.776 4.170 1.757 0.000 0.304 303 I C 0.426 176.648 176.117 0.175 0.000 1.009 303 I CA -0.564 60.814 61.300 0.130 0.000 1.114 303 I CB 0.909 38.937 38.000 0.047 0.000 1.293 303 I HN 0.798 nan 8.210 nan 0.000 0.449 304 G N 3.205 112.064 108.800 0.098 0.000 2.905 304 G HA2 -0.170 4.845 3.960 1.757 0.000 0.245 304 G HA3 -0.170 4.845 3.960 1.757 0.000 0.245 304 G C 0.325 175.310 174.900 0.141 0.000 1.004 304 G CA 0.026 45.187 45.100 0.102 0.000 1.089 304 G HN 1.058 nan 8.290 nan 0.000 0.456 305 T N -0.063 114.542 114.554 0.084 0.000 4.456 305 T HA 0.291 5.696 4.350 1.757 0.000 0.241 305 T C 1.737 176.468 174.700 0.053 0.000 0.793 305 T CA 1.095 63.233 62.100 0.064 0.000 0.924 305 T CB -0.395 68.495 68.868 0.037 0.000 1.362 305 T HN 1.530 nan 8.240 nan 0.000 0.754 306 T N -2.758 111.848 114.554 0.087 0.000 3.023 306 T HA 0.661 6.065 4.350 1.757 0.000 0.253 306 T C 0.521 175.220 174.700 -0.002 0.000 1.038 306 T CA 0.031 62.165 62.100 0.056 0.000 0.962 306 T CB 0.233 69.168 68.868 0.112 0.000 1.018 306 T HN 0.845 nan 8.240 nan 0.000 0.521 307 A N 1.086 123.913 122.820 0.012 0.000 2.597 307 A HA 0.678 6.052 4.320 1.757 0.000 0.292 307 A C -0.280 177.305 177.584 0.002 0.000 1.057 307 A CA -0.572 51.424 52.037 -0.068 0.000 0.674 307 A CB 0.703 19.657 19.000 -0.077 0.000 1.278 307 A HN 0.590 nan 8.150 nan 0.000 0.416 308 S N 0.148 115.857 115.700 0.015 0.000 2.652 308 S HA 0.467 5.991 4.470 1.757 0.000 0.270 308 S C 1.022 175.660 174.600 0.063 0.000 1.243 308 S CA 0.022 58.252 58.200 0.051 0.000 0.999 308 S CB 0.880 64.115 63.200 0.058 0.000 0.973 308 S HN 1.719 nan 8.310 nan 0.000 0.544 309 L N 1.029 122.287 121.223 0.058 0.000 2.046 309 L HA -0.095 5.299 4.340 1.757 0.000 0.208 309 L C 2.789 179.698 176.870 0.065 0.000 1.077 309 L CA 2.096 56.969 54.840 0.055 0.000 0.747 309 L CB -1.144 40.953 42.059 0.064 0.000 0.896 309 L HN 1.001 nan 8.230 nan 0.000 0.432 310 Q N -1.855 117.991 119.800 0.077 0.000 2.135 310 Q HA -0.300 5.094 4.340 1.757 0.000 0.204 310 Q C 2.272 178.313 176.000 0.069 0.000 0.981 310 Q CA 2.192 58.044 55.803 0.082 0.000 0.856 310 Q CB -0.437 28.347 28.738 0.077 0.000 0.902 310 Q HN 0.653 nan 8.270 nan 0.000 0.425 311 Y N 0.150 120.426 120.300 -0.041 0.000 2.163 311 Y HA -0.207 5.396 4.550 1.755 0.000 0.288 311 Y C 2.154 177.957 175.900 -0.162 0.000 1.136 311 Y CA 1.681 59.730 58.100 -0.085 0.000 1.147 311 Y CB -0.020 38.382 38.460 -0.096 0.000 0.987 311 Y HN 0.155 nan 8.280 nan 0.000 0.509 312 M N 0.326 119.864 119.600 -0.104 0.000 2.175 312 M HA -0.191 5.343 4.480 1.757 0.000 0.264 312 M C 1.990 178.157 176.300 -0.220 0.000 1.063 312 M CA 1.550 56.646 55.300 -0.339 0.000 1.119 312 M CB -1.064 31.253 32.600 -0.473 0.000 1.377 312 M HN 0.207 nan 8.290 nan 0.000 0.415 313 K N 0.006 120.390 120.400 -0.025 0.000 2.103 313 K HA -0.200 5.174 4.320 1.757 0.000 0.207 313 K C 1.804 178.389 176.600 -0.025 0.000 1.048 313 K CA 1.609 57.963 56.287 0.111 0.000 0.930 313 K CB -0.264 32.407 32.500 0.286 0.000 0.716 313 K HN 0.259 nan 8.250 nan 0.000 0.444 314 N N 0.343 118.985 118.700 -0.097 0.000 2.270 314 N HA -0.104 5.690 4.740 1.757 0.000 0.181 314 N C 1.467 176.786 175.510 -0.319 0.000 1.016 314 N CA 0.583 53.537 53.050 -0.160 0.000 0.870 314 N CB 0.171 38.544 38.487 -0.190 0.000 0.979 314 N HN -0.112 nan 8.380 nan 0.000 0.431 315 V N 0.008 119.616 119.914 -0.510 0.000 2.343 315 V HA -0.184 4.990 4.120 1.757 0.000 0.247 315 V C 1.498 177.251 176.094 -0.568 0.000 1.051 315 V CA 1.464 63.386 62.300 -0.630 0.000 1.036 315 V CB -0.706 30.592 31.823 -0.875 0.000 0.654 315 V HN 0.249 nan 8.190 nan 0.000 0.451 316 F N 0.307 120.140 119.950 -0.196 0.000 2.456 316 F HA 0.027 5.608 4.527 1.756 0.000 0.298 316 F C 2.265 177.986 175.800 -0.132 0.000 1.104 316 F CA 1.162 59.098 58.000 -0.107 0.000 1.435 316 F CB -0.520 38.532 39.000 0.086 0.000 1.078 316 F HN 0.073 nan 8.300 nan 0.000 0.546 317 K N 0.960 121.268 120.400 -0.154 0.000 2.057 317 K HA -0.196 5.178 4.320 1.757 0.000 0.207 317 K C 1.723 178.290 176.600 -0.054 0.000 1.049 317 K CA 1.826 57.971 56.287 -0.236 0.000 0.931 317 K CB -0.092 32.253 32.500 -0.259 0.000 0.714 317 K HN 0.286 nan 8.250 nan 0.000 0.440 318 E N 0.571 120.721 120.200 -0.083 0.000 2.046 318 E HA -0.182 5.223 4.350 1.757 0.000 0.190 318 E C 2.075 178.661 176.600 -0.024 0.000 0.982 318 E CA 1.103 57.474 56.400 -0.048 0.000 0.800 318 E CB -0.020 29.623 29.700 -0.095 0.000 0.756 318 E HN 0.268 nan 8.360 nan 0.000 0.449 319 K N 0.525 120.858 120.400 -0.113 0.000 2.020 319 K HA -0.196 5.178 4.320 1.757 0.000 0.212 319 K C 1.485 178.027 176.600 -0.096 0.000 1.050 319 K CA 1.569 57.749 56.287 -0.179 0.000 0.929 319 K CB -0.147 32.061 32.500 -0.488 0.000 0.714 319 K HN 0.138 nan 8.250 nan 0.000 0.443 320 Y N 0.584 120.961 120.300 0.128 0.000 2.490 320 Y HA 0.244 5.849 4.550 1.759 0.000 0.281 320 Y C 0.164 176.217 175.900 0.255 0.000 1.174 320 Y CA 0.124 58.324 58.100 0.167 0.000 1.295 320 Y CB -0.011 38.366 38.460 -0.139 0.000 1.062 320 Y HN 0.046 nan 8.280 nan 0.000 0.522 321 L N 0.429 121.806 121.223 0.257 0.000 3.677 321 L HA -0.285 5.109 4.340 1.757 0.000 0.464 321 L C -0.601 176.410 176.870 0.233 0.000 1.278 321 L CA 0.055 55.020 54.840 0.210 0.000 0.806 321 L CB -1.816 40.364 42.059 0.203 0.000 1.610 321 L HN 0.195 nan 8.230 nan 0.000 0.867 322 L N -0.831 120.506 121.223 0.191 0.000 2.456 322 L HA 0.409 5.803 4.340 1.757 0.000 0.257 322 L C 0.953 177.948 176.870 0.209 0.000 1.162 322 L CA -0.136 54.817 54.840 0.188 0.000 0.808 322 L CB 1.275 43.376 42.059 0.071 0.000 1.136 322 L HN 0.119 nan 8.230 nan 0.000 0.466 323 S N 0.250 116.091 115.700 0.234 0.000 2.489 323 S HA 0.293 5.818 4.470 1.757 0.000 0.291 323 S C -0.521 174.241 174.600 0.271 0.000 1.151 323 S CA -0.618 57.709 58.200 0.213 0.000 1.082 323 S CB 1.495 64.788 63.200 0.156 0.000 1.019 323 S HN 0.532 nan 8.310 nan 0.000 0.492 324 E N 2.297 122.624 120.200 0.212 0.000 2.158 324 E HA 0.304 5.708 4.350 1.757 0.000 0.271 324 E C -1.027 175.585 176.600 0.020 0.000 0.911 324 E CA -0.797 55.664 56.400 0.101 0.000 0.767 324 E CB 0.725 30.477 29.700 0.086 0.000 1.120 324 E HN 0.662 nan 8.360 nan 0.000 0.405 325 D N 2.452 122.834 120.400 -0.030 0.000 2.423 325 D HA 0.077 5.771 4.640 1.757 0.000 0.255 325 D C 0.775 177.050 176.300 -0.043 0.000 1.174 325 D CA -0.389 53.598 54.000 -0.021 0.000 1.008 325 D CB 0.558 41.346 40.800 -0.019 0.000 1.101 325 D HN 0.325 nan 8.370 nan 0.000 0.516 326 T N -0.245 114.293 114.554 -0.026 0.000 2.680 326 T HA -0.169 5.235 4.350 1.757 0.000 0.268 326 T C 1.649 176.322 174.700 -0.044 0.000 1.033 326 T CA 1.945 64.028 62.100 -0.027 0.000 1.152 326 T CB -0.407 68.451 68.868 -0.016 0.000 0.859 326 T HN 0.435 nan 8.240 nan 0.000 0.452 327 S N -0.296 115.371 115.700 -0.054 0.000 2.607 327 S HA 0.325 5.849 4.470 1.757 0.000 0.224 327 S C 1.556 176.090 174.600 -0.109 0.000 0.969 327 S CA 0.515 58.676 58.200 -0.066 0.000 0.927 327 S CB -0.092 63.075 63.200 -0.055 0.000 0.772 327 S HN 0.809 nan 8.310 nan 0.000 0.533 328 G N 1.502 110.212 108.800 -0.149 0.000 2.160 328 G HA2 -0.248 4.766 3.960 1.757 0.000 0.244 328 G HA3 -0.248 4.766 3.960 1.757 0.000 0.244 328 G C -0.150 174.494 174.900 -0.426 0.000 1.022 328 G CA 0.027 44.969 45.100 -0.263 0.000 0.741 328 G HN 0.377 nan 8.290 nan 0.000 0.508 329 K N -0.255 119.956 120.400 -0.314 0.000 2.159 329 K HA 0.730 6.104 4.320 1.757 0.000 0.266 329 K C 0.007 176.446 176.600 -0.268 0.000 0.975 329 K CA -0.780 55.341 56.287 -0.277 0.000 0.865 329 K CB 0.278 32.712 32.500 -0.111 0.000 1.087 329 K HN -0.002 nan 8.250 nan 0.000 0.446 330 F N 1.537 121.499 119.950 0.020 0.000 2.379 330 F HA 0.469 6.051 4.527 1.758 0.000 0.332 330 F C 0.699 176.508 175.800 0.015 0.000 1.096 330 F CA -0.192 57.823 58.000 0.026 0.000 1.105 330 F CB 1.494 40.512 39.000 0.030 0.000 1.189 330 F HN 0.569 nan 8.300 nan 0.000 0.515 331 S N 0.097 115.946 115.700 0.248 0.000 2.596 331 S HA 0.775 6.299 4.470 1.757 0.000 0.270 331 S C -1.603 173.085 174.600 0.148 0.000 1.155 331 S CA -1.023 57.259 58.200 0.137 0.000 0.827 331 S CB 1.406 64.664 63.200 0.097 0.000 1.130 331 S HN 0.303 nan 8.310 nan 0.000 0.467 332 V N 2.217 122.197 119.914 0.110 0.000 2.350 332 V HA 0.422 5.597 4.120 1.757 0.000 0.276 332 V C -0.234 176.004 176.094 0.240 0.000 1.028 332 V CA -0.546 61.863 62.300 0.182 0.000 0.860 332 V CB 1.178 33.065 31.823 0.106 0.000 0.990 332 V HN 0.972 nan 8.190 nan 0.000 0.453 333 D N 4.814 125.363 120.400 0.248 0.000 2.295 333 D HA 0.115 5.809 4.640 1.757 0.000 0.248 333 D C 1.022 177.469 176.300 0.245 0.000 1.154 333 D CA -0.404 53.720 54.000 0.207 0.000 0.857 333 D CB 1.322 42.218 40.800 0.159 0.000 1.117 333 D HN 0.294 nan 8.370 nan 0.000 0.468 334 K N 3.419 123.924 120.400 0.175 0.000 2.044 334 K HA -0.181 5.193 4.320 1.757 0.000 0.210 334 K C 1.825 178.477 176.600 0.086 0.000 1.049 334 K CA 0.833 57.146 56.287 0.044 0.000 0.927 334 K CB -0.445 31.970 32.500 -0.141 0.000 0.713 334 K HN 0.458 nan 8.250 nan 0.000 0.443 335 L N 1.614 122.875 121.223 0.064 0.000 2.012 335 L HA -0.194 5.200 4.340 1.757 0.000 0.210 335 L C 2.123 179.034 176.870 0.068 0.000 1.073 335 L CA 1.879 56.747 54.840 0.046 0.000 0.748 335 L CB -0.276 41.803 42.059 0.034 0.000 0.891 335 L HN 0.101 nan 8.230 nan 0.000 0.431 336 K N -1.677 118.791 120.400 0.114 0.000 2.057 336 K HA -0.195 5.180 4.320 1.757 0.000 0.206 336 K C 2.092 178.776 176.600 0.141 0.000 1.050 336 K CA 1.665 58.025 56.287 0.123 0.000 0.935 336 K CB -0.421 32.175 32.500 0.160 0.000 0.715 336 K HN 0.258 nan 8.250 nan 0.000 0.439 337 F N 2.817 122.823 119.950 0.094 0.000 2.075 337 F HA -0.228 5.354 4.527 1.757 0.000 0.297 337 F C 1.582 177.389 175.800 0.010 0.000 1.113 337 F CA 1.697 59.739 58.000 0.070 0.000 1.218 337 F CB -0.234 38.825 39.000 0.097 0.000 0.984 337 F HN -0.014 nan 8.300 nan 0.000 0.472 338 D N 0.444 120.819 120.400 -0.042 0.000 2.149 338 D HA -0.212 5.482 4.640 1.757 0.000 0.198 338 D C 2.196 178.408 176.300 -0.146 0.000 0.990 338 D CA 1.386 55.318 54.000 -0.113 0.000 0.839 338 D CB -0.375 40.422 40.800 -0.006 0.000 0.948 338 D HN 0.372 nan 8.370 nan 0.000 0.460 339 K N 0.055 120.390 120.400 -0.109 0.000 2.001 339 K HA -0.130 5.244 4.320 1.757 0.000 0.208 339 K C 2.078 178.576 176.600 -0.170 0.000 1.048 339 K CA 0.682 56.903 56.287 -0.110 0.000 0.932 339 K CB -0.206 32.260 32.500 -0.057 0.000 0.715 339 K HN 0.043 nan 8.250 nan 0.000 0.437 340 L N 0.586 121.702 121.223 -0.177 0.000 2.056 340 L HA -0.159 5.235 4.340 1.757 0.000 0.207 340 L C 2.198 178.883 176.870 -0.309 0.000 1.078 340 L CA 1.671 56.390 54.840 -0.202 0.000 0.749 340 L CB -0.835 41.180 42.059 -0.073 0.000 0.901 340 L HN 0.272 nan 8.230 nan 0.000 0.433 341 Y N 0.570 120.507 120.300 -0.604 0.000 2.165 341 Y HA -0.302 5.303 4.550 1.758 0.000 0.286 341 Y C 2.702 178.365 175.900 -0.395 0.000 1.155 341 Y CA 2.431 60.168 58.100 -0.605 0.000 1.164 341 Y CB -0.201 37.730 38.460 -0.883 0.000 0.978 341 Y HN 0.266 nan 8.280 nan 0.000 0.513 342 K N -0.627 119.600 120.400 -0.288 0.000 2.097 342 K HA -0.222 5.152 4.320 1.757 0.000 0.205 342 K C 2.141 178.505 176.600 -0.393 0.000 1.050 342 K CA 1.454 57.559 56.287 -0.303 0.000 0.938 342 K CB -0.229 32.163 32.500 -0.180 0.000 0.718 342 K HN 0.345 nan 8.250 nan 0.000 0.442 343 M N 1.017 120.360 119.600 -0.428 0.000 2.086 343 M HA -0.121 5.413 4.480 1.757 0.000 0.261 343 M C 1.594 177.350 176.300 -0.907 0.000 1.067 343 M CA 1.654 56.579 55.300 -0.624 0.000 1.116 343 M CB -0.164 32.113 32.600 -0.538 0.000 1.348 343 M HN 0.169 nan 8.290 nan 0.000 0.407 344 L N -1.062 119.775 121.223 -0.644 0.000 2.217 344 L HA -0.100 5.295 4.340 1.757 0.000 0.211 344 L C 2.114 178.859 176.870 -0.209 0.000 1.107 344 L CA 1.600 56.202 54.840 -0.396 0.000 0.783 344 L CB -1.037 40.840 42.059 -0.304 0.000 0.919 344 L HN 0.559 nan 8.230 nan 0.000 0.442 345 T N -5.438 108.863 114.554 -0.421 0.000 2.990 345 T HA 0.125 5.529 4.350 1.757 0.000 0.249 345 T C 1.400 175.948 174.700 -0.253 0.000 1.039 345 T CA -0.015 61.859 62.100 -0.378 0.000 1.036 345 T CB 0.367 68.794 68.868 -0.735 0.000 0.994 345 T HN 0.279 nan 8.240 nan 0.000 0.489 346 E N 0.002 120.035 120.200 -0.279 0.000 2.391 346 E HA 0.298 5.702 4.350 1.757 0.000 0.206 346 E C 1.346 177.830 176.600 -0.192 0.000 0.851 346 E CA 0.020 56.299 56.400 -0.201 0.000 1.059 346 E CB 0.302 29.888 29.700 -0.190 0.000 1.065 346 E HN 0.284 nan 8.360 nan 0.000 0.512 347 I N 0.643 121.043 120.570 -0.284 0.000 2.277 347 I HA -0.138 5.086 4.170 1.757 0.000 0.243 347 I C 0.393 176.416 176.117 -0.156 0.000 1.094 347 I CA 0.848 61.986 61.300 -0.272 0.000 1.393 347 I CB -0.022 37.734 38.000 -0.407 0.000 1.078 347 I HN 0.022 nan 8.210 nan 0.000 0.417 348 Y N 2.480 122.675 120.300 -0.175 0.000 2.613 348 Y HA 0.436 6.043 4.550 1.761 0.000 0.354 348 Y C 0.728 176.593 175.900 -0.058 0.000 1.063 348 Y CA -1.345 56.675 58.100 -0.132 0.000 1.384 348 Y CB -1.079 37.341 38.460 -0.067 0.000 1.199 348 Y HN 0.081 nan 8.280 nan 0.000 0.517 349 T N -2.190 112.412 114.554 0.080 0.000 2.883 349 T HA 0.296 5.700 4.350 1.757 0.000 0.301 349 T C 0.811 175.564 174.700 0.089 0.000 1.158 349 T CA -0.950 61.176 62.100 0.043 0.000 1.007 349 T CB 2.206 71.044 68.868 -0.049 0.000 1.186 349 T HN 0.493 nan 8.240 nan 0.000 0.499 350 E N 0.486 120.691 120.200 0.008 0.000 2.085 350 E HA -0.248 5.157 4.350 1.757 0.000 0.194 350 E C 1.319 177.824 176.600 -0.159 0.000 0.994 350 E CA 1.908 58.310 56.400 0.004 0.000 0.801 350 E CB -0.172 29.516 29.700 -0.020 0.000 0.743 350 E HN 0.796 nan 8.360 nan 0.000 0.453 351 D N 0.050 120.176 120.400 -0.457 0.000 2.123 351 D HA -0.178 5.517 4.640 1.757 0.000 0.196 351 D C 1.715 177.938 176.300 -0.128 0.000 0.992 351 D CA 1.368 55.147 54.000 -0.369 0.000 0.833 351 D CB -0.143 40.439 40.800 -0.364 0.000 0.954 351 D HN 0.136 nan 8.370 nan 0.000 0.455 352 N N -0.766 117.872 118.700 -0.104 0.000 2.244 352 N HA -0.111 5.683 4.740 1.757 0.000 0.183 352 N C 1.563 177.042 175.510 -0.052 0.000 1.016 352 N CA 0.469 53.476 53.050 -0.072 0.000 0.866 352 N CB -0.388 38.016 38.487 -0.140 0.000 0.980 352 N HN 0.258 nan 8.380 nan 0.000 0.430 353 F N 0.814 120.724 119.950 -0.067 0.000 2.186 353 F HA -0.069 5.514 4.527 1.761 0.000 0.299 353 F C 2.302 178.065 175.800 -0.062 0.000 1.090 353 F CA 0.488 58.385 58.000 -0.172 0.000 1.307 353 F CB -0.471 38.438 39.000 -0.151 0.000 1.019 353 F HN -0.181 nan 8.300 nan 0.000 0.489 354 V N 0.210 120.251 119.914 0.212 0.000 2.343 354 V HA -0.307 4.867 4.120 1.757 0.000 0.247 354 V C 2.133 178.314 176.094 0.145 0.000 1.051 354 V CA 1.867 64.291 62.300 0.208 0.000 1.036 354 V CB -0.627 31.247 31.823 0.085 0.000 0.654 354 V HN 0.344 nan 8.190 nan 0.000 0.451 355 N N -0.270 118.468 118.700 0.064 0.000 2.166 355 N HA -0.128 5.666 4.740 1.757 0.000 0.186 355 N C 1.676 177.119 175.510 -0.112 0.000 1.019 355 N CA 1.504 54.535 53.050 -0.031 0.000 0.856 355 N CB -0.368 38.056 38.487 -0.105 0.000 0.993 355 N HN 0.463 nan 8.380 nan 0.000 0.426 356 F N -0.097 119.753 119.950 -0.168 0.000 2.187 356 F HA 0.033 5.615 4.527 1.759 0.000 0.295 356 F C 1.769 177.514 175.800 -0.092 0.000 1.091 356 F CA 0.629 58.498 58.000 -0.218 0.000 1.308 356 F CB -0.370 38.372 39.000 -0.431 0.000 1.030 356 F HN -0.082 nan 8.300 nan 0.000 0.487 357 F N -0.270 119.827 119.950 0.245 0.000 2.456 357 F HA 0.049 5.630 4.527 1.756 0.000 0.298 357 F C 1.208 177.093 175.800 0.142 0.000 1.104 357 F CA 0.336 58.442 58.000 0.176 0.000 1.435 357 F CB -0.573 38.534 39.000 0.178 0.000 1.078 357 F HN -0.247 nan 8.300 nan 0.000 0.546 358 K N 0.814 121.395 120.400 0.302 0.000 3.162 358 K HA -0.131 5.243 4.320 1.757 0.000 0.268 358 K C -0.604 176.243 176.600 0.411 0.000 1.062 358 K CA 0.706 57.158 56.287 0.275 0.000 0.769 358 K CB -1.779 30.839 32.500 0.198 0.000 1.274 358 K HN 0.245 nan 8.250 nan 0.000 0.478 359 V N -2.476 117.632 119.914 0.322 0.000 3.103 359 V HA 0.649 5.823 4.120 1.757 0.000 0.318 359 V C 0.824 176.797 176.094 -0.201 0.000 1.114 359 V CA -1.253 61.176 62.300 0.215 0.000 1.020 359 V CB 2.741 34.695 31.823 0.218 0.000 1.085 359 V HN 0.239 nan 8.190 nan 0.000 0.446 360 I N 2.047 122.275 120.570 -0.570 0.000 2.472 360 I HA 0.581 5.805 4.170 1.757 0.000 0.290 360 I C -0.249 175.776 176.117 -0.155 0.000 1.016 360 I CA 0.197 61.094 61.300 -0.671 0.000 1.348 360 I CB 1.153 38.599 38.000 -0.923 0.000 1.417 360 I HN 1.066 nan 8.210 nan 0.000 0.521 361 N N 4.023 122.545 118.700 -0.296 0.000 2.927 361 N HA 0.330 6.124 4.740 1.757 0.000 0.248 361 N C -1.385 173.681 175.510 -0.741 0.000 1.443 361 N CA -0.892 51.782 53.050 -0.626 0.000 0.870 361 N CB 1.316 39.675 38.487 -0.214 0.000 1.444 361 N HN 0.555 nan 8.380 nan 0.000 0.519 362 R N 1.033 121.047 120.500 -0.809 0.000 2.698 362 R HA 0.171 5.566 4.340 1.757 0.000 0.266 362 R C -0.028 176.265 176.300 -0.012 0.000 1.026 362 R CA -0.075 55.810 56.100 -0.357 0.000 1.102 362 R CB 0.374 30.535 30.300 -0.232 0.000 0.978 362 R HN 0.449 nan 8.270 nan 0.000 0.436 363 K N 0.356 120.782 120.400 0.043 0.000 2.400 363 K HA 0.047 5.421 4.320 1.757 0.000 0.194 363 K C 0.421 177.132 176.600 0.185 0.000 1.033 363 K CA 0.590 56.970 56.287 0.155 0.000 1.021 363 K CB 0.430 32.982 32.500 0.086 0.000 0.808 363 K HN 0.759 nan 8.250 nan 0.000 0.505 364 T N -1.883 112.597 114.554 -0.124 0.000 2.853 364 T HA 0.227 5.632 4.350 1.757 0.000 0.311 364 T C -0.495 173.738 174.700 -0.777 0.000 1.307 364 T CA -0.671 61.106 62.100 -0.539 0.000 1.019 364 T CB 0.934 69.707 68.868 -0.159 0.000 1.264 364 T HN 0.078 nan 8.240 nan 0.000 0.497 365 Y N 2.794 122.441 120.300 -1.088 0.000 2.457 365 Y HA 0.442 6.045 4.550 1.756 0.000 0.292 365 Y C 1.075 176.769 175.900 -0.343 0.000 1.125 365 Y CA 0.938 58.663 58.100 -0.625 0.000 1.254 365 Y CB 0.154 38.371 38.460 -0.405 0.000 1.012 365 Y HN 0.507 nan 8.280 nan 0.000 0.555 366 L N 3.297 124.368 121.223 -0.254 0.000 2.727 366 L HA 0.128 5.522 4.340 1.757 0.000 0.237 366 L C -0.314 176.332 176.870 -0.373 0.000 1.370 366 L CA -0.387 54.218 54.840 -0.391 0.000 1.248 366 L CB -1.156 40.653 42.059 -0.416 0.000 1.556 366 L HN 0.345 nan 8.230 nan 0.000 0.420 367 N N -0.371 118.129 118.700 -0.334 0.000 3.201 367 N HA 0.487 6.282 4.740 1.757 0.000 0.344 367 N C -0.978 174.286 175.510 -0.409 0.000 1.465 367 N CA -0.655 52.273 53.050 -0.203 0.000 0.731 367 N CB 0.941 39.367 38.487 -0.102 0.000 1.677 367 N HN -0.130 nan 8.380 nan 0.000 0.631 368 F N -0.231 119.728 119.950 0.015 0.000 2.540 368 F HA 0.323 5.904 4.527 1.757 0.000 0.317 368 F C -0.042 175.757 175.800 -0.002 0.000 1.104 368 F CA -0.827 57.166 58.000 -0.012 0.000 0.913 368 F CB 1.549 40.537 39.000 -0.020 0.000 1.170 368 F HN 0.168 nan 8.300 nan 0.000 0.450 369 D N 3.481 123.948 120.400 0.112 0.000 2.455 369 D HA 0.058 5.753 4.640 1.757 0.000 0.241 369 D C 0.549 177.033 176.300 0.307 0.000 1.138 369 D CA 0.278 54.365 54.000 0.145 0.000 0.877 369 D CB 1.427 42.199 40.800 -0.047 0.000 1.187 369 D HN 0.446 nan 8.370 nan 0.000 0.451 370 K N 0.711 121.320 120.400 0.347 0.000 2.286 370 K HA 0.344 5.719 4.320 1.757 0.000 0.203 370 K C 0.493 177.190 176.600 0.161 0.000 1.078 370 K CA 0.293 56.729 56.287 0.249 0.000 0.957 370 K CB 0.550 33.152 32.500 0.170 0.000 1.018 370 K HN 0.495 nan 8.250 nan 0.000 0.484 371 A N 0.162 123.069 122.820 0.145 0.000 2.540 371 A HA 0.550 5.924 4.320 1.757 0.000 0.291 371 A C -1.722 175.706 177.584 -0.260 0.000 1.083 371 A CA -0.541 51.270 52.037 -0.377 0.000 0.650 371 A CB 1.307 19.952 19.000 -0.591 0.000 1.292 371 A HN -0.103 nan 8.150 nan 0.000 0.435 372 V N 0.560 120.099 119.914 -0.625 0.000 2.588 372 V HA 0.846 6.020 4.120 1.757 0.000 0.304 372 V C -1.753 173.979 176.094 -0.604 0.000 1.042 372 V CA -0.720 61.312 62.300 -0.447 0.000 0.877 372 V CB 1.213 32.786 31.823 -0.417 0.000 0.996 372 V HN 0.750 nan 8.190 nan 0.000 0.425 373 F N 4.840 124.713 119.950 -0.129 0.000 2.522 373 F HA 0.733 6.313 4.527 1.755 0.000 0.324 373 F C 0.198 176.000 175.800 0.004 0.000 1.077 373 F CA -0.785 57.189 58.000 -0.043 0.000 0.944 373 F CB 1.727 40.769 39.000 0.070 0.000 1.175 373 F HN 0.443 nan 8.300 nan 0.000 0.468 374 R N 3.346 123.936 120.500 0.151 0.000 2.349 374 R HA 0.739 6.134 4.340 1.757 0.000 0.299 374 R C -1.047 175.214 176.300 -0.065 0.000 1.027 374 R CA -0.296 55.749 56.100 -0.092 0.000 0.958 374 R CB 0.402 30.632 30.300 -0.117 0.000 1.047 374 R HN 0.732 nan 8.270 nan 0.000 0.468 375 I N -0.326 120.139 120.570 -0.176 0.000 3.264 375 I HA 0.648 5.872 4.170 1.757 0.000 0.315 375 I C -1.270 174.748 176.117 -0.165 0.000 1.154 375 I CA -1.273 59.944 61.300 -0.137 0.000 0.962 375 I CB 2.662 40.665 38.000 0.005 0.000 1.265 375 I HN 0.512 nan 8.210 nan 0.000 0.463 376 N N 2.200 120.825 118.700 -0.125 0.000 2.607 376 N HA 0.400 6.194 4.740 1.757 0.000 0.271 376 N C -0.276 175.176 175.510 -0.096 0.000 1.142 376 N CA -0.750 52.232 53.050 -0.113 0.000 0.810 376 N CB 1.256 39.689 38.487 -0.090 0.000 1.306 376 N HN 0.839 nan 8.380 nan 0.000 0.536 377 I N 0.226 120.690 120.570 -0.177 0.000 3.793 377 I HA 0.164 5.388 4.170 1.757 0.000 0.315 377 I C 0.498 176.536 176.117 -0.132 0.000 1.275 377 I CA -0.085 61.052 61.300 -0.272 0.000 1.214 377 I CB 0.222 37.746 38.000 -0.793 0.000 1.018 377 I HN 0.066 nan 8.210 nan 0.000 0.439 378 V N 1.827 121.690 119.914 -0.084 0.000 2.295 378 V HA -0.034 5.141 4.120 1.757 0.000 0.246 378 V C -1.159 174.937 176.094 0.003 0.000 1.049 378 V CA 1.295 63.575 62.300 -0.033 0.000 1.024 378 V CB -1.790 30.017 31.823 -0.026 0.000 0.648 378 V HN 0.406 nan 8.190 nan 0.000 0.447 379 P HA 0.106 nan 4.420 nan 0.000 0.271 379 P C 0.066 177.389 177.300 0.039 0.000 1.216 379 P CA 0.146 63.258 63.100 0.018 0.000 0.771 379 P CB 0.386 32.092 31.700 0.010 0.000 0.864 380 D N 1.966 122.388 120.400 0.035 0.000 2.218 380 D HA -0.177 5.518 4.640 1.757 0.000 0.204 380 D C 1.571 177.893 176.300 0.037 0.000 0.976 380 D CA 1.229 55.252 54.000 0.038 0.000 0.853 380 D CB -0.126 40.690 40.800 0.027 0.000 0.939 380 D HN 0.628 nan 8.370 nan 0.000 0.481 381 E N 0.017 120.237 120.200 0.033 0.000 2.268 381 E HA -0.122 5.282 4.350 1.757 0.000 0.195 381 E C 1.290 177.921 176.600 0.050 0.000 0.995 381 E CA 0.889 57.308 56.400 0.032 0.000 0.836 381 E CB -0.030 29.683 29.700 0.021 0.000 0.763 381 E HN 0.113 nan 8.360 nan 0.000 0.491 382 N N -0.922 117.819 118.700 0.069 0.000 2.439 382 N HA 0.068 5.862 4.740 1.757 0.000 0.176 382 N C -0.800 174.835 175.510 0.208 0.000 1.029 382 N CA 0.558 53.680 53.050 0.120 0.000 0.886 382 N CB 0.386 38.927 38.487 0.090 0.000 1.057 382 N HN 0.193 nan 8.380 nan 0.000 0.437 383 Y N 0.189 120.455 120.300 -0.056 0.000 2.480 383 Y HA 0.368 5.973 4.550 1.759 0.000 0.329 383 Y C -1.145 174.684 175.900 -0.117 0.000 1.127 383 Y CA -1.007 56.990 58.100 -0.171 0.000 1.037 383 Y CB 1.240 39.476 38.460 -0.373 0.000 1.320 383 Y HN -0.058 nan 8.280 nan 0.000 0.446 384 T N 2.640 117.013 114.554 -0.302 0.000 2.916 384 T HA 0.447 5.851 4.350 1.757 0.000 0.292 384 T C 0.920 175.486 174.700 -0.223 0.000 1.055 384 T CA -0.764 61.249 62.100 -0.144 0.000 1.009 384 T CB 1.454 70.263 68.868 -0.097 0.000 1.118 384 T HN 0.660 nan 8.240 nan 0.000 0.497 385 I N 0.326 120.871 120.570 -0.043 0.000 2.264 385 I HA -0.168 5.056 4.170 1.757 0.000 0.248 385 I C 2.311 178.408 176.117 -0.033 0.000 1.111 385 I CA 1.326 62.626 61.300 0.000 0.000 1.382 385 I CB -0.232 37.808 38.000 0.066 0.000 1.060 385 I HN 0.583 nan 8.210 nan 0.000 0.418 386 K N 0.322 120.698 120.400 -0.040 0.000 2.076 386 K HA -0.067 5.307 4.320 1.757 0.000 0.204 386 K C 1.144 177.719 176.600 -0.041 0.000 1.051 386 K CA 1.139 57.419 56.287 -0.011 0.000 0.949 386 K CB -0.007 32.494 32.500 0.002 0.000 0.726 386 K HN 0.230 nan 8.250 nan 0.000 0.443 387 D N -1.233 119.088 120.400 -0.132 0.000 2.469 387 D HA 0.190 5.884 4.640 1.757 0.000 0.213 387 D C 0.908 177.039 176.300 -0.283 0.000 1.135 387 D CA 0.681 54.604 54.000 -0.128 0.000 0.834 387 D CB 0.873 41.633 40.800 -0.066 0.000 1.009 387 D HN 0.191 nan 8.370 nan 0.000 0.507 388 G N 1.697 110.088 108.800 -0.681 0.000 2.583 388 G HA2 -0.384 4.630 3.960 1.757 0.000 0.292 388 G HA3 -0.384 4.630 3.960 1.757 0.000 0.292 388 G C 0.675 175.019 174.900 -0.928 0.000 1.203 388 G CA 0.228 44.498 45.100 -1.384 0.000 0.987 388 G HN 0.196 nan 8.290 nan 0.000 0.554 389 F N 2.035 121.877 119.950 -0.180 0.000 2.456 389 F HA 0.186 5.769 4.527 1.759 0.000 0.298 389 F C 1.922 177.758 175.800 0.059 0.000 1.104 389 F CA 0.993 59.041 58.000 0.080 0.000 1.435 389 F CB -0.032 39.138 39.000 0.284 0.000 1.078 389 F HN 0.156 nan 8.300 nan 0.000 0.546 390 N N 2.302 121.126 118.700 0.208 0.000 3.245 390 N HA 0.121 5.915 4.740 1.757 0.000 0.296 390 N C -0.374 175.176 175.510 0.065 0.000 1.254 390 N CA 0.086 53.229 53.050 0.155 0.000 1.190 390 N CB -0.228 38.365 38.487 0.177 0.000 1.460 390 N HN 0.186 nan 8.380 nan 0.000 0.538 391 L N 0.780 122.037 121.223 0.056 0.000 2.578 391 L HA -0.067 5.327 4.340 1.757 0.000 0.279 391 L C 1.766 178.647 176.870 0.017 0.000 1.227 391 L CA 0.108 54.961 54.840 0.022 0.000 0.900 391 L CB 0.358 42.436 42.059 0.031 0.000 1.144 391 L HN 0.192 nan 8.230 nan 0.000 0.496 392 K N 3.137 123.540 120.400 0.005 0.000 2.001 392 K HA -0.229 5.145 4.320 1.757 0.000 0.223 392 K C 1.862 178.464 176.600 0.004 0.000 1.055 392 K CA 2.005 58.293 56.287 0.003 0.000 0.965 392 K CB -0.437 32.063 32.500 0.000 0.000 0.730 392 K HN 0.948 nan 8.250 nan 0.000 0.449 393 G N 0.928 109.732 108.800 0.006 0.000 2.404 393 G HA2 0.017 5.031 3.960 1.757 0.000 0.213 393 G HA3 0.017 5.031 3.960 1.757 0.000 0.213 393 G C 0.532 175.437 174.900 0.009 0.000 1.189 393 G CA 0.483 45.587 45.100 0.006 0.000 0.796 393 G HN 0.521 nan 8.290 nan 0.000 0.532 394 A N 1.354 124.183 122.820 0.015 0.000 2.645 394 A HA 0.033 5.407 4.320 1.757 0.000 0.233 394 A C 1.513 179.108 177.584 0.019 0.000 1.100 394 A CA 0.803 52.852 52.037 0.020 0.000 0.793 394 A CB 0.044 19.062 19.000 0.031 0.000 1.028 394 A HN 0.612 nan 8.150 nan 0.000 0.516 395 N N 0.589 119.301 118.700 0.020 0.000 2.485 395 N HA 0.006 5.800 4.740 1.757 0.000 0.199 395 N C 0.365 175.892 175.510 0.028 0.000 1.236 395 N CA 0.565 53.625 53.050 0.018 0.000 0.852 395 N CB -0.213 38.282 38.487 0.015 0.000 1.018 395 N HN 0.631 nan 8.380 nan 0.000 0.457 396 L N 0.149 121.396 121.223 0.040 0.000 2.693 396 L HA 0.123 5.517 4.340 1.757 0.000 0.235 396 L C 2.019 178.926 176.870 0.061 0.000 1.127 396 L CA 0.070 54.950 54.840 0.065 0.000 0.914 396 L CB 0.070 42.185 42.059 0.093 0.000 1.193 396 L HN 0.147 nan 8.230 nan 0.000 0.502 397 S N -1.109 114.608 115.700 0.028 0.000 2.406 397 S HA -0.064 5.460 4.470 1.757 0.000 0.228 397 S C 1.195 175.771 174.600 -0.040 0.000 1.020 397 S CA 0.745 58.948 58.200 0.006 0.000 0.965 397 S CB -0.701 62.496 63.200 -0.005 0.000 0.798 397 S HN 0.470 nan 8.310 nan 0.000 0.488 398 T N -0.692 113.832 114.554 -0.051 0.000 2.944 398 T HA 0.496 5.900 4.350 1.757 0.000 0.284 398 T C 0.025 174.645 174.700 -0.133 0.000 1.010 398 T CA -0.655 61.372 62.100 -0.121 0.000 1.025 398 T CB 0.699 69.513 68.868 -0.090 0.000 1.079 398 T HN 0.220 nan 8.240 nan 0.000 0.516 399 N N -0.113 118.428 118.700 -0.266 0.000 2.714 399 N HA -0.211 5.583 4.740 1.757 0.000 0.250 399 N C -0.337 175.170 175.510 -0.006 0.000 1.117 399 N CA 1.031 53.973 53.050 -0.180 0.000 0.719 399 N CB -1.724 36.768 38.487 0.009 0.000 1.081 399 N HN 0.845 nan 8.380 nan 0.000 0.557 400 F N -1.862 118.152 119.950 0.107 0.000 3.100 400 F HA -0.282 5.299 4.527 1.756 0.000 0.283 400 F C 1.324 177.264 175.800 0.233 0.000 0.900 400 F CA 0.543 58.637 58.000 0.158 0.000 1.010 400 F CB -2.210 36.855 39.000 0.109 0.000 1.029 400 F HN 0.156 nan 8.300 nan 0.000 0.637 401 N N 0.690 119.541 118.700 0.252 0.000 2.192 401 N HA -0.141 5.653 4.740 1.757 0.000 0.188 401 N C 2.194 177.810 175.510 0.177 0.000 1.013 401 N CA 1.412 54.576 53.050 0.190 0.000 0.863 401 N CB -0.527 38.020 38.487 0.100 0.000 0.990 401 N HN 0.627 nan 8.380 nan 0.000 0.430 402 G N 0.383 109.317 108.800 0.224 0.000 2.448 402 G HA2 -0.229 4.786 3.960 1.757 0.000 0.219 402 G HA3 -0.229 4.786 3.960 1.757 0.000 0.219 402 G C 1.388 176.440 174.900 0.254 0.000 1.127 402 G CA 0.387 45.642 45.100 0.259 0.000 0.766 402 G HN 0.391 nan 8.290 nan 0.000 0.552 403 Q N -0.308 119.653 119.800 0.269 0.000 2.392 403 Q HA 0.073 5.467 4.340 1.757 0.000 0.203 403 Q C 0.536 176.428 176.000 -0.179 0.000 0.917 403 Q CA -0.417 55.458 55.803 0.120 0.000 0.939 403 Q CB 0.234 29.193 28.738 0.369 0.000 1.063 403 Q HN 0.280 nan 8.270 nan 0.000 0.516 404 N N 1.435 120.043 118.700 -0.153 0.000 2.399 404 N HA -0.037 5.757 4.740 1.757 0.000 0.259 404 N C 0.741 175.914 175.510 -0.561 0.000 1.160 404 N CA 0.342 53.016 53.050 -0.626 0.000 0.946 404 N CB 1.144 39.417 38.487 -0.355 0.000 1.156 404 N HN 0.146 nan 8.380 nan 0.000 0.489 405 T N 0.516 114.573 114.554 -0.827 0.000 3.051 405 T HA -0.042 5.363 4.350 1.757 0.000 0.269 405 T C 1.068 175.578 174.700 -0.317 0.000 1.127 405 T CA 1.026 62.697 62.100 -0.714 0.000 1.107 405 T CB 0.051 68.309 68.868 -1.016 0.000 0.898 405 T HN 0.534 nan 8.240 nan 0.000 0.517 406 E N 0.385 120.393 120.200 -0.320 0.000 2.140 406 E HA 0.185 5.589 4.350 1.757 0.000 0.191 406 E C 1.976 178.503 176.600 -0.121 0.000 0.973 406 E CA 0.561 56.848 56.400 -0.187 0.000 0.829 406 E CB 0.018 29.598 29.700 -0.199 0.000 0.781 406 E HN 0.539 nan 8.360 nan 0.000 0.466 407 I N 1.005 121.497 120.570 -0.130 0.000 2.429 407 I HA -0.100 5.124 4.170 1.757 0.000 0.247 407 I C 1.452 177.556 176.117 -0.021 0.000 1.099 407 I CA 0.471 61.735 61.300 -0.060 0.000 1.422 407 I CB 0.144 38.118 38.000 -0.043 0.000 1.112 407 I HN -0.050 nan 8.210 nan 0.000 0.430 408 N N 0.736 119.435 118.700 -0.002 0.000 2.758 408 N HA -0.002 5.792 4.740 1.757 0.000 0.293 408 N C 1.369 176.936 175.510 0.094 0.000 1.273 408 N CA 0.139 53.226 53.050 0.061 0.000 1.022 408 N CB -0.076 38.496 38.487 0.140 0.000 1.334 408 N HN 0.173 nan 8.380 nan 0.000 0.519 409 S N 0.136 115.857 115.700 0.036 0.000 2.402 409 S HA -0.231 5.293 4.470 1.757 0.000 0.233 409 S C 1.867 176.478 174.600 0.019 0.000 1.030 409 S CA 0.661 58.885 58.200 0.040 0.000 1.003 409 S CB -0.261 62.941 63.200 0.003 0.000 0.813 409 S HN 0.548 nan 8.310 nan 0.000 0.477 410 R N 1.756 122.241 120.500 -0.024 0.000 2.235 410 R HA 0.144 5.538 4.340 1.757 0.000 0.213 410 R C 0.883 177.094 176.300 -0.148 0.000 1.059 410 R CA 0.920 56.984 56.100 -0.059 0.000 0.997 410 R CB -1.088 29.185 30.300 -0.046 0.000 0.884 410 R HN 0.415 nan 8.270 nan 0.000 0.462 411 N N -0.077 118.446 118.700 -0.296 0.000 2.336 411 N HA 0.107 5.901 4.740 1.757 0.000 0.189 411 N C -0.918 173.939 175.510 -1.088 0.000 1.113 411 N CA 0.284 52.932 53.050 -0.669 0.000 0.858 411 N CB 0.316 38.274 38.487 -0.882 0.000 0.970 411 N HN 0.057 nan 8.380 nan 0.000 0.471 412 F N -0.552 119.304 119.950 -0.157 0.000 2.569 412 F HA 0.321 5.902 4.527 1.757 0.000 0.312 412 F C -0.044 175.765 175.800 0.015 0.000 1.109 412 F CA -0.753 57.162 58.000 -0.142 0.000 0.919 412 F CB 1.982 40.722 39.000 -0.433 0.000 1.211 412 F HN -0.406 nan 8.300 nan 0.000 0.446 413 T N 2.589 117.308 114.554 0.275 0.000 2.892 413 T HA 0.292 5.696 4.350 1.757 0.000 0.311 413 T C -0.335 174.481 174.700 0.195 0.000 1.033 413 T CA -0.647 61.561 62.100 0.180 0.000 0.991 413 T CB 0.810 69.714 68.868 0.061 0.000 0.981 413 T HN 0.535 nan 8.240 nan 0.000 0.457 414 R N 3.954 124.534 120.500 0.134 0.000 2.421 414 R HA 0.235 5.629 4.340 1.757 0.000 0.305 414 R C 0.599 176.740 176.300 -0.264 0.000 1.039 414 R CA -0.060 55.880 56.100 -0.267 0.000 1.003 414 R CB 0.161 30.264 30.300 -0.328 0.000 0.959 414 R HN 0.659 nan 8.270 nan 0.000 0.427 415 L N 3.240 124.232 121.223 -0.386 0.000 2.298 415 L HA 0.214 5.608 4.340 1.757 0.000 0.209 415 L C 0.703 177.364 176.870 -0.349 0.000 1.084 415 L CA 0.598 55.238 54.840 -0.334 0.000 0.816 415 L CB 0.038 41.784 42.059 -0.522 0.000 0.967 415 L HN 0.541 nan 8.230 nan 0.000 0.460 416 K N 0.069 120.149 120.400 -0.534 0.000 2.557 416 K HA 0.208 5.582 4.320 1.757 0.000 0.257 416 K C -1.473 174.642 176.600 -0.809 0.000 0.933 416 K CA -0.578 55.386 56.287 -0.537 0.000 0.820 416 K CB 2.017 34.247 32.500 -0.450 0.000 1.330 416 K HN -0.190 nan 8.250 nan 0.000 0.432 417 N N 3.752 122.100 118.700 -0.588 0.000 2.430 417 N HA 0.310 6.104 4.740 1.757 0.000 0.292 417 N C -0.241 174.981 175.510 -0.480 0.000 1.051 417 N CA -0.252 52.482 53.050 -0.526 0.000 0.917 417 N CB 0.683 39.008 38.487 -0.270 0.000 1.164 417 N HN 0.560 nan 8.380 nan 0.000 0.484 418 F N -0.060 119.852 119.950 -0.063 0.000 2.694 418 F HA 0.136 5.717 4.527 1.756 0.000 0.292 418 F C 1.553 177.336 175.800 -0.027 0.000 1.121 418 F CA -0.294 57.688 58.000 -0.029 0.000 1.352 418 F CB 0.235 39.233 39.000 -0.004 0.000 1.107 418 F HN 0.271 nan 8.300 nan 0.000 0.597 419 T N 0.000 114.618 114.554 0.106 0.000 3.816 419 T HA 0.000 5.404 4.350 1.757 0.000 0.228 419 T CA 0.000 62.120 62.100 0.034 0.000 1.349 419 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 419 T HN 0.000 nan 8.240 nan 0.000 0.658