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 3k1w_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDXXXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALARH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.071 3.960 -1.482 0.000 0.244 4 G C 0.000 174.906 174.900 0.009 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 N N -0.364 118.343 118.700 0.012 0.000 2.610 5 N HA 0.393 4.244 4.740 -1.482 0.000 0.307 5 N C -0.518 175.005 175.510 0.021 0.000 1.813 5 N CA -0.135 52.925 53.050 0.017 0.000 0.901 5 N CB 1.035 39.531 38.487 0.015 0.000 1.354 5 N HN 0.449 nan 8.380 nan 0.000 0.491 6 T N 0.055 114.624 114.554 0.024 0.000 2.824 6 T HA 0.514 3.975 4.350 -1.482 0.000 0.280 6 T C -0.037 174.689 174.700 0.042 0.000 0.995 6 T CA -0.474 61.643 62.100 0.027 0.000 1.009 6 T CB 1.353 70.233 68.868 0.020 0.000 0.955 6 T HN 0.297 nan 8.240 nan 0.000 0.452 7 T N -0.660 113.920 114.554 0.044 0.000 2.887 7 T HA 0.736 4.197 4.350 -1.482 0.000 0.288 7 T C -0.468 174.258 174.700 0.043 0.000 1.021 7 T CA -0.881 61.253 62.100 0.056 0.000 1.000 7 T CB 1.824 70.730 68.868 0.062 0.000 1.034 7 T HN 0.402 nan 8.240 nan 0.000 0.467 8 S N 1.299 117.023 115.700 0.041 0.000 2.532 8 S HA 0.704 4.285 4.470 -1.482 0.000 0.299 8 S C -0.449 174.151 174.600 -0.001 0.000 1.105 8 S CA -0.631 57.581 58.200 0.020 0.000 1.018 8 S CB 0.870 64.080 63.200 0.016 0.000 1.021 8 S HN 1.215 nan 8.310 nan 0.000 0.483 9 S N 3.170 118.870 115.700 -0.001 0.000 2.532 9 S HA 0.858 4.438 4.470 -1.482 0.000 0.301 9 S C -1.046 173.535 174.600 -0.032 0.000 1.083 9 S CA -0.609 57.580 58.200 -0.018 0.000 1.025 9 S CB 1.509 64.727 63.200 0.029 0.000 1.056 9 S HN 0.579 nan 8.310 nan 0.000 0.494 10 V N 3.511 123.378 119.914 -0.079 0.000 2.577 10 V HA 0.404 3.634 4.120 -1.482 0.000 0.303 10 V C -0.493 175.597 176.094 -0.006 0.000 1.042 10 V CA -0.922 61.350 62.300 -0.046 0.000 0.872 10 V CB 1.627 33.386 31.823 -0.107 0.000 0.998 10 V HN 0.872 nan 8.190 nan 0.000 0.423 11 I N 5.496 126.097 120.570 0.052 0.000 2.556 11 I HA 0.247 3.528 4.170 -1.482 0.000 0.284 11 I C 0.105 176.273 176.117 0.085 0.000 1.114 11 I CA 0.397 61.742 61.300 0.075 0.000 1.418 11 I CB 0.646 38.692 38.000 0.077 0.000 1.394 11 I HN 0.423 nan 8.210 nan 0.000 0.552 12 L N 5.489 126.765 121.223 0.088 0.000 2.334 12 L HA 0.479 3.929 4.340 -1.482 0.000 0.272 12 L C 0.340 177.176 176.870 -0.057 0.000 1.020 12 L CA -0.649 54.226 54.840 0.059 0.000 0.812 12 L CB 1.791 43.951 42.059 0.169 0.000 1.264 12 L HN 0.485 nan 8.230 nan 0.000 0.439 13 T N 1.055 115.417 114.554 -0.320 0.000 2.829 13 T HA 0.196 3.657 4.350 -1.482 0.000 0.282 13 T C -0.181 174.204 174.700 -0.524 0.000 0.990 13 T CA -0.401 61.422 62.100 -0.462 0.000 1.028 13 T CB 0.910 69.290 68.868 -0.815 0.000 0.951 13 T HN 0.400 nan 8.240 nan 0.000 0.460 14 N N 2.459 120.938 118.700 -0.369 0.000 2.462 14 N HA 0.108 3.958 4.740 -1.482 0.000 0.242 14 N C -1.473 173.853 175.510 -0.308 0.000 1.010 14 N CA -0.580 52.116 53.050 -0.590 0.000 0.939 14 N CB 0.174 38.387 38.487 -0.457 0.000 1.127 14 N HN 0.627 nan 8.380 nan 0.000 0.509 15 Y N 5.715 125.803 120.300 -0.353 0.000 2.454 15 Y HA 0.262 3.922 4.550 -1.484 0.000 0.345 15 Y C 0.784 176.592 175.900 -0.153 0.000 0.970 15 Y CA -0.284 57.745 58.100 -0.119 0.000 1.204 15 Y CB 0.254 38.771 38.460 0.095 0.000 1.122 15 Y HN 0.634 nan 8.280 nan 0.000 0.514 16 M N 4.978 124.271 119.600 -0.511 0.000 2.682 16 M HA -0.380 3.210 4.480 -1.482 0.000 0.196 16 M C -0.059 176.137 176.300 -0.173 0.000 0.542 16 M CA 1.370 56.399 55.300 -0.451 0.000 0.593 16 M CB -1.277 30.860 32.600 -0.772 0.000 2.183 16 M HN 0.800 nan 8.290 nan 0.000 0.663 17 D N -1.767 118.546 120.400 -0.144 0.000 3.046 17 D HA -0.174 3.577 4.640 -1.482 0.000 0.210 17 D C 1.085 177.445 176.300 0.100 0.000 1.124 17 D CA 2.050 56.079 54.000 0.048 0.000 0.986 17 D CB -1.139 39.860 40.800 0.332 0.000 1.118 17 D HN 0.858 nan 8.370 nan 0.000 0.416 18 T N -4.395 110.134 114.554 -0.042 0.000 2.958 18 T HA 0.229 3.690 4.350 -1.482 0.000 0.256 18 T C 0.571 175.297 174.700 0.044 0.000 0.983 18 T CA -0.180 61.912 62.100 -0.014 0.000 0.924 18 T CB 0.818 69.668 68.868 -0.030 0.000 1.136 18 T HN 0.101 nan 8.240 nan 0.000 0.506 19 Q N 0.221 120.031 119.800 0.017 0.000 2.285 19 Q HA 0.538 3.989 4.340 -1.482 0.000 0.269 19 Q C -2.067 173.864 176.000 -0.116 0.000 1.030 19 Q CA -0.725 55.161 55.803 0.139 0.000 0.788 19 Q CB 2.430 31.433 28.738 0.441 0.000 1.266 19 Q HN 0.431 nan 8.270 nan 0.000 0.438 20 Y N 2.090 122.340 120.300 -0.083 0.000 2.338 20 Y HA 0.467 4.125 4.550 -1.486 0.000 0.333 20 Y C -0.851 175.047 175.900 -0.003 0.000 0.968 20 Y CA -0.879 57.089 58.100 -0.221 0.000 1.123 20 Y CB 1.278 39.303 38.460 -0.726 0.000 1.165 20 Y HN 0.560 nan 8.280 nan 0.000 0.452 21 Y N 0.347 120.720 120.300 0.121 0.000 2.588 21 Y HA 1.015 4.678 4.550 -1.479 0.000 0.343 21 Y C -0.443 175.575 175.900 0.198 0.000 1.065 21 Y CA -1.608 56.554 58.100 0.103 0.000 1.038 21 Y CB 1.706 40.193 38.460 0.044 0.000 1.297 21 Y HN 0.652 nan 8.280 nan 0.000 0.467 22 G N 0.256 109.319 108.800 0.438 0.000 2.727 22 G HA2 0.455 3.526 3.960 -1.482 0.000 0.289 22 G HA3 0.455 3.526 3.960 -1.482 0.000 0.289 22 G C -2.119 172.994 174.900 0.356 0.000 1.418 22 G CA -1.131 44.209 45.100 0.401 0.000 0.818 22 G HN 0.855 nan 8.290 nan 0.000 0.486 23 E N -0.656 119.718 120.200 0.290 0.000 2.266 23 E HA 0.577 4.038 4.350 -1.482 0.000 0.277 23 E C -0.202 176.532 176.600 0.224 0.000 1.018 23 E CA -0.656 55.875 56.400 0.218 0.000 0.840 23 E CB 1.201 30.997 29.700 0.160 0.000 1.082 23 E HN 0.531 nan 8.360 nan 0.000 0.395 24 I N -0.472 120.202 120.570 0.173 0.000 3.002 24 I HA 0.794 4.074 4.170 -1.482 0.000 0.310 24 I C -0.209 175.993 176.117 0.141 0.000 1.087 24 I CA -1.154 60.233 61.300 0.145 0.000 1.017 24 I CB 2.272 40.326 38.000 0.089 0.000 1.226 24 I HN 0.500 nan 8.210 nan 0.000 0.443 25 G N 3.490 112.354 108.800 0.107 0.000 2.513 25 G HA2 0.745 3.816 3.960 -1.482 0.000 0.317 25 G HA3 0.745 3.816 3.960 -1.482 0.000 0.317 25 G C -1.143 173.812 174.900 0.093 0.000 1.277 25 G CA -0.712 44.457 45.100 0.115 0.000 0.955 25 G HN 0.597 nan 8.290 nan 0.000 0.484 26 I N 1.586 122.251 120.570 0.158 0.000 2.436 26 I HA 0.710 3.990 4.170 -1.482 0.000 0.289 26 I C 0.610 176.881 176.117 0.257 0.000 1.010 26 I CA -0.305 61.032 61.300 0.061 0.000 1.098 26 I CB 1.834 39.686 38.000 -0.247 0.000 1.266 26 I HN 1.020 nan 8.210 nan 0.000 0.434 27 G N 3.945 112.879 108.800 0.224 0.000 2.655 27 G HA2 -0.094 2.977 3.960 -1.482 0.000 0.680 27 G HA3 -0.094 2.977 3.960 -1.482 0.000 0.680 27 G C -0.737 174.280 174.900 0.195 0.000 1.302 27 G CA -0.933 44.356 45.100 0.314 0.000 0.872 27 G HN 0.557 nan 8.290 nan 0.000 0.540 28 T N 3.515 118.174 114.554 0.175 0.000 2.906 28 T HA 0.665 4.126 4.350 -1.482 0.000 0.302 28 T C -2.221 172.533 174.700 0.091 0.000 1.002 28 T CA -0.476 61.693 62.100 0.115 0.000 0.988 28 T CB 2.436 71.367 68.868 0.104 0.000 0.972 28 T HN 0.653 nan 8.240 nan 0.000 0.447 29 P HA 0.300 nan 4.420 nan 0.000 0.273 29 P C -2.817 174.533 177.300 0.082 0.000 1.250 29 P CA -1.727 61.410 63.100 0.062 0.000 0.793 29 P CB -0.431 31.292 31.700 0.038 0.000 1.011 30 P HA 0.136 nan 4.420 nan 0.000 0.271 30 P C -0.564 176.779 177.300 0.072 0.000 1.220 30 P CA 0.380 63.536 63.100 0.093 0.000 0.768 30 P CB 0.329 32.071 31.700 0.070 0.000 0.848 31 Q N 1.235 121.112 119.800 0.128 0.000 2.303 31 Q HA 0.352 3.802 4.340 -1.482 0.000 0.257 31 Q C 0.356 176.308 176.000 -0.080 0.000 0.941 31 Q CA -0.492 55.328 55.803 0.029 0.000 0.931 31 Q CB 1.010 29.869 28.738 0.203 0.000 1.215 31 Q HN 0.464 nan 8.270 nan 0.000 0.437 32 T N -0.631 113.756 114.554 -0.278 0.000 2.907 32 T HA 0.687 4.148 4.350 -1.482 0.000 0.284 32 T C -0.483 173.860 174.700 -0.594 0.000 1.004 32 T CA -0.454 61.511 62.100 -0.224 0.000 1.063 32 T CB 0.572 69.386 68.868 -0.090 0.000 0.992 32 T HN 0.296 nan 8.240 nan 0.000 0.483 33 F N 0.221 120.178 119.950 0.012 0.000 2.569 33 F HA 0.469 4.106 4.527 -1.484 0.000 0.312 33 F C 0.333 176.136 175.800 0.005 0.000 1.109 33 F CA -1.236 56.761 58.000 -0.005 0.000 0.919 33 F CB 2.372 41.342 39.000 -0.049 0.000 1.211 33 F HN 0.445 nan 8.300 nan 0.000 0.446 34 K N 2.886 123.389 120.400 0.171 0.000 2.297 34 K HA 0.627 4.057 4.320 -1.482 0.000 0.286 34 K C -0.818 175.844 176.600 0.103 0.000 1.053 34 K CA -0.564 55.814 56.287 0.152 0.000 0.940 34 K CB 1.363 33.870 32.500 0.012 0.000 1.019 34 K HN 0.479 nan 8.250 nan 0.000 0.475 35 V N -0.551 119.377 119.914 0.023 0.000 2.925 35 V HA 0.436 3.667 4.120 -1.482 0.000 0.311 35 V C -0.379 175.490 176.094 -0.375 0.000 1.104 35 V CA -1.197 60.979 62.300 -0.206 0.000 0.954 35 V CB 1.785 33.367 31.823 -0.402 0.000 1.022 35 V HN 0.367 nan 8.190 nan 0.000 0.427 36 V N 3.665 123.265 119.914 -0.523 0.000 2.530 36 V HA 0.384 3.615 4.120 -1.482 0.000 0.282 36 V C -0.284 175.599 176.094 -0.350 0.000 1.048 36 V CA 0.173 62.222 62.300 -0.420 0.000 0.997 36 V CB 0.718 32.163 31.823 -0.630 0.000 0.987 36 V HN 0.712 nan 8.190 nan 0.000 0.477 37 F N 3.328 123.321 119.950 0.073 0.000 2.390 37 F HA 0.398 4.039 4.527 -1.476 0.000 0.361 37 F C 0.285 176.154 175.800 0.115 0.000 1.124 37 F CA -0.533 57.524 58.000 0.095 0.000 1.149 37 F CB 0.925 40.002 39.000 0.128 0.000 1.160 37 F HN 0.444 nan 8.300 nan 0.000 0.501 38 D N 1.901 122.363 120.400 0.103 0.000 2.462 38 D HA 0.146 3.896 4.640 -1.482 0.000 0.245 38 D C 0.897 177.180 176.300 -0.029 0.000 1.122 38 D CA -0.465 53.541 54.000 0.009 0.000 0.864 38 D CB 1.159 41.968 40.800 0.014 0.000 1.098 38 D HN 0.530 nan 8.370 nan 0.000 0.541 39 T N 0.019 114.471 114.554 -0.170 0.000 3.113 39 T HA 0.064 3.525 4.350 -1.482 0.000 0.263 39 T C 1.626 176.420 174.700 0.156 0.000 1.143 39 T CA 0.423 62.443 62.100 -0.133 0.000 1.090 39 T CB 0.068 68.517 68.868 -0.697 0.000 0.922 39 T HN 0.337 nan 8.240 nan 0.000 0.521 40 G N 0.949 109.812 108.800 0.105 0.000 3.233 40 G HA2 0.423 3.494 3.960 -1.482 0.000 0.227 40 G HA3 0.423 3.494 3.960 -1.482 0.000 0.227 40 G C 0.292 175.291 174.900 0.165 0.000 1.175 40 G CA 0.099 45.294 45.100 0.158 0.000 0.781 40 G HN 0.790 nan 8.290 nan 0.000 0.542 41 S N -2.303 113.492 115.700 0.159 0.000 2.656 41 S HA 0.630 4.211 4.470 -1.482 0.000 0.273 41 S C -0.012 174.674 174.600 0.143 0.000 1.168 41 S CA -0.237 58.060 58.200 0.162 0.000 0.817 41 S CB 1.747 65.051 63.200 0.174 0.000 1.146 41 S HN -0.085 nan 8.310 nan 0.000 0.475 42 S N 0.204 115.977 115.700 0.122 0.000 2.733 42 S HA 0.382 3.963 4.470 -1.482 0.000 0.247 42 S C -0.343 174.263 174.600 0.009 0.000 1.043 42 S CA -0.366 57.883 58.200 0.082 0.000 1.066 42 S CB -0.264 62.995 63.200 0.099 0.000 1.045 42 S HN 0.705 nan 8.310 nan 0.000 0.586 43 N N 0.640 119.327 118.700 -0.022 0.000 2.404 43 N HA 0.553 4.403 4.740 -1.482 0.000 0.297 43 N C -1.082 174.296 175.510 -0.220 0.000 1.163 43 N CA -0.504 52.422 53.050 -0.207 0.000 0.864 43 N CB 1.425 39.650 38.487 -0.436 0.000 1.247 43 N HN -0.131 nan 8.380 nan 0.000 0.510 44 V N 1.393 121.125 119.914 -0.303 0.000 2.407 44 V HA 0.421 3.652 4.120 -1.482 0.000 0.278 44 V C -0.929 174.971 176.094 -0.324 0.000 1.037 44 V CA -0.444 61.721 62.300 -0.224 0.000 0.900 44 V CB 0.221 31.945 31.823 -0.164 0.000 0.983 44 V HN 0.594 nan 8.190 nan 0.000 0.459 45 W N 3.880 125.083 121.300 -0.162 0.000 2.739 45 W HA 0.746 4.548 4.660 -1.430 0.000 0.331 45 W C -0.573 175.776 176.519 -0.284 0.000 1.049 45 W CA -0.853 56.378 57.345 -0.190 0.000 1.234 45 W CB 2.227 31.562 29.460 -0.209 0.000 1.404 45 W HN 0.540 nan 8.180 nan 0.000 0.477 46 V N 0.698 120.574 119.914 -0.064 0.000 3.007 46 V HA 0.720 3.951 4.120 -1.482 0.000 0.311 46 V C -2.863 173.152 176.094 -0.132 0.000 1.120 46 V CA -3.477 58.650 62.300 -0.290 0.000 0.980 46 V CB 1.796 33.118 31.823 -0.836 0.000 1.033 46 V HN 0.256 nan 8.190 nan 0.000 0.429 47 P HA 0.261 nan 4.420 nan 0.000 0.271 47 P C -0.274 177.066 177.300 0.067 0.000 1.216 47 P CA 0.335 63.426 63.100 -0.014 0.000 0.776 47 P CB 0.821 32.548 31.700 0.045 0.000 0.881 48 S N 1.050 116.780 115.700 0.051 0.000 2.586 48 S HA 0.163 3.744 4.470 -1.482 0.000 0.274 48 S C 1.471 176.150 174.600 0.131 0.000 1.281 48 S CA -0.110 58.160 58.200 0.116 0.000 1.035 48 S CB 0.112 63.365 63.200 0.088 0.000 0.962 48 S HN 0.466 nan 8.310 nan 0.000 0.512 49 S N 3.394 119.174 115.700 0.134 0.000 2.469 49 S HA -0.045 3.536 4.470 -1.482 0.000 0.238 49 S C 1.152 175.806 174.600 0.090 0.000 0.998 49 S CA 0.803 59.052 58.200 0.082 0.000 0.957 49 S CB -0.336 62.876 63.200 0.020 0.000 0.764 49 S HN 0.704 nan 8.310 nan 0.000 0.514 50 K N 0.454 120.938 120.400 0.139 0.000 2.487 50 K HA 0.254 3.685 4.320 -1.482 0.000 0.192 50 K C 0.477 177.155 176.600 0.131 0.000 1.027 50 K CA -0.131 56.243 56.287 0.146 0.000 1.054 50 K CB -0.440 32.197 32.500 0.229 0.000 0.824 50 K HN 0.469 nan 8.250 nan 0.000 0.510 51 c N 1.901 120.565 118.600 0.106 0.000 2.627 51 c HA 0.208 3.889 4.570 -1.482 0.000 0.404 51 c C 0.902 175.080 174.090 0.147 0.000 1.340 51 c CA -0.628 55.752 56.329 0.085 0.000 1.758 51 c CB -0.904 41.619 42.510 0.022 0.000 2.501 51 c HN 0.490 nan 8.230 nan 0.000 0.588 52 S N 4.095 119.944 115.700 0.249 0.000 2.558 52 S HA 0.015 3.595 4.470 -1.482 0.000 0.291 52 S C 1.568 176.259 174.600 0.152 0.000 1.306 52 S CA 0.035 58.355 58.200 0.199 0.000 1.056 52 S CB 0.387 63.703 63.200 0.194 0.000 0.836 52 S HN 0.915 nan 8.310 nan 0.000 0.504 53 R N 3.024 123.549 120.500 0.041 0.000 2.328 53 R HA 0.040 3.491 4.340 -1.482 0.000 0.207 53 R C 0.842 177.098 176.300 -0.074 0.000 1.056 53 R CA 0.846 56.936 56.100 -0.017 0.000 1.016 53 R CB -0.397 29.884 30.300 -0.033 0.000 0.872 53 R HN 0.530 nan 8.270 nan 0.000 0.471 54 L N 0.693 121.852 121.223 -0.108 0.000 2.645 54 L HA 0.178 3.629 4.340 -1.482 0.000 0.234 54 L C -0.528 176.099 176.870 -0.405 0.000 1.165 54 L CA 0.334 55.035 54.840 -0.232 0.000 0.944 54 L CB -0.250 41.653 42.059 -0.259 0.000 1.149 54 L HN 0.105 nan 8.230 nan 0.000 0.446 55 Y N -1.090 119.163 120.300 -0.078 0.000 2.369 55 Y HA 0.186 3.842 4.550 -1.491 0.000 0.337 55 Y C 1.826 177.644 175.900 -0.138 0.000 0.961 55 Y CA -0.622 57.432 58.100 -0.077 0.000 1.186 55 Y CB 0.993 39.424 38.460 -0.049 0.000 1.139 55 Y HN 0.094 nan 8.280 nan 0.000 0.494 56 T N -1.329 113.209 114.554 -0.028 0.000 2.881 56 T HA -0.192 3.268 4.350 -1.482 0.000 0.270 56 T C 1.984 176.615 174.700 -0.115 0.000 1.068 56 T CA 1.123 63.120 62.100 -0.170 0.000 1.131 56 T CB -0.114 68.700 68.868 -0.090 0.000 0.871 56 T HN 0.642 nan 8.240 nan 0.000 0.479 57 A N -0.069 122.780 122.820 0.049 0.000 2.121 57 A HA 0.095 3.526 4.320 -1.482 0.000 0.218 57 A C 2.473 180.143 177.584 0.144 0.000 1.154 57 A CA 1.093 53.199 52.037 0.115 0.000 0.679 57 A CB -1.038 18.051 19.000 0.149 0.000 0.795 57 A HN 0.714 nan 8.150 nan 0.000 0.458 58 c N -3.067 115.568 118.600 0.058 0.000 2.563 58 c HA 0.126 3.806 4.570 -1.482 0.000 0.346 58 c C 2.480 176.546 174.090 -0.041 0.000 1.334 58 c CA 0.415 56.780 56.329 0.060 0.000 1.938 58 c CB -0.569 41.973 42.510 0.053 0.000 2.445 58 c HN 0.445 nan 8.230 nan 0.000 0.541 59 V N 0.275 120.066 119.914 -0.205 0.000 2.392 59 V HA -0.230 3.001 4.120 -1.482 0.000 0.249 59 V C 1.480 177.387 176.094 -0.311 0.000 1.059 59 V CA 2.050 64.149 62.300 -0.335 0.000 1.051 59 V CB -0.451 31.031 31.823 -0.568 0.000 0.658 59 V HN 0.755 nan 8.190 nan 0.000 0.455 60 Y N -1.567 118.606 120.300 -0.211 0.000 2.485 60 Y HA 0.319 3.974 4.550 -1.491 0.000 0.260 60 Y C 0.938 176.607 175.900 -0.385 0.000 1.173 60 Y CA -0.590 57.328 58.100 -0.304 0.000 1.252 60 Y CB 0.123 38.360 38.460 -0.371 0.000 1.123 60 Y HN 0.422 nan 8.280 nan 0.000 0.524 61 H N -0.721 118.380 119.070 0.053 0.000 2.676 61 H HA 0.320 3.978 4.556 -1.497 0.000 0.352 61 H C -0.210 175.148 175.328 0.051 0.000 1.193 61 H CA -1.385 54.677 56.048 0.023 0.000 1.243 61 H CB 0.940 30.699 29.762 -0.006 0.000 1.751 61 H HN -0.226 nan 8.280 nan 0.000 0.567 62 K N 1.553 122.088 120.400 0.224 0.000 2.295 62 K HA 0.233 3.664 4.320 -1.482 0.000 0.270 62 K C -0.638 176.176 176.600 0.356 0.000 1.011 62 K CA -0.032 56.348 56.287 0.155 0.000 0.953 62 K CB 0.555 33.011 32.500 -0.074 0.000 0.956 62 K HN 0.409 nan 8.250 nan 0.000 0.477 63 L N 2.770 124.169 121.223 0.294 0.000 2.362 63 L HA 0.394 3.844 4.340 -1.482 0.000 0.275 63 L C -0.128 177.004 176.870 0.437 0.000 0.998 63 L CA -1.141 53.899 54.840 0.333 0.000 0.820 63 L CB 1.045 43.203 42.059 0.165 0.000 1.270 63 L HN 0.404 nan 8.230 nan 0.000 0.415 64 F N 3.008 123.168 119.950 0.349 0.000 2.467 64 F HA 0.198 3.834 4.527 -1.484 0.000 0.362 64 F C 0.189 176.093 175.800 0.173 0.000 1.090 64 F CA -0.112 58.092 58.000 0.341 0.000 1.202 64 F CB 0.535 39.632 39.000 0.161 0.000 1.113 64 F HN 0.383 nan 8.300 nan 0.000 0.541 65 D N 5.294 125.284 120.400 -0.684 0.000 2.441 65 D HA 0.342 4.092 4.640 -1.482 0.000 0.231 65 D C 0.638 176.395 176.300 -0.906 0.000 1.073 65 D CA -0.013 53.645 54.000 -0.570 0.000 0.850 65 D CB 1.728 42.365 40.800 -0.272 0.000 1.062 65 D HN 0.719 nan 8.370 nan 0.000 0.524 66 A N 2.581 124.927 122.820 -0.789 0.000 1.972 66 A HA -0.120 3.310 4.320 -1.482 0.000 0.219 66 A C 2.023 179.305 177.584 -0.503 0.000 1.169 66 A CA 1.130 52.700 52.037 -0.778 0.000 0.635 66 A CB -0.074 18.267 19.000 -1.098 0.000 0.810 66 A HN 0.510 nan 8.150 nan 0.000 0.446 67 S N 0.151 115.647 115.700 -0.339 0.000 2.547 67 S HA -0.073 3.508 4.470 -1.482 0.000 0.235 67 S C 0.636 175.157 174.600 -0.132 0.000 0.980 67 S CA 1.102 59.194 58.200 -0.180 0.000 0.941 67 S CB -0.194 62.932 63.200 -0.123 0.000 0.763 67 S HN 0.580 nan 8.310 nan 0.000 0.532 68 D N 0.535 120.828 120.400 -0.179 0.000 2.398 68 D HA 0.166 3.916 4.640 -1.482 0.000 0.210 68 D C 0.095 176.363 176.300 -0.054 0.000 1.094 68 D CA 0.204 54.139 54.000 -0.108 0.000 0.839 68 D CB 0.496 41.223 40.800 -0.122 0.000 0.963 68 D HN 0.175 nan 8.370 nan 0.000 0.506 69 S N 0.102 115.780 115.700 -0.036 0.000 2.498 69 S HA 0.237 3.818 4.470 -1.482 0.000 0.317 69 S C 1.214 175.905 174.600 0.150 0.000 1.090 69 S CA -0.552 57.706 58.200 0.097 0.000 1.089 69 S CB 1.113 64.453 63.200 0.233 0.000 0.997 69 S HN 0.042 nan 8.310 nan 0.000 0.470 70 S N 3.194 118.972 115.700 0.130 0.000 2.489 70 S HA -0.054 3.527 4.470 -1.482 0.000 0.228 70 S C 1.420 176.115 174.600 0.157 0.000 0.995 70 S CA 0.863 59.139 58.200 0.127 0.000 0.934 70 S CB -0.331 62.921 63.200 0.087 0.000 0.771 70 S HN 0.807 nan 8.310 nan 0.000 0.522 71 S N -0.557 115.258 115.700 0.191 0.000 2.540 71 S HA 0.231 3.811 4.470 -1.482 0.000 0.218 71 S C 0.259 175.000 174.600 0.235 0.000 0.977 71 S CA -0.812 57.494 58.200 0.178 0.000 0.918 71 S CB -0.849 62.440 63.200 0.149 0.000 0.806 71 S HN 0.610 nan 8.310 nan 0.000 0.496 72 Y N 3.487 123.894 120.300 0.177 0.000 2.597 72 Y HA 0.287 3.947 4.550 -1.483 0.000 0.336 72 Y C -0.131 175.850 175.900 0.135 0.000 1.216 72 Y CA 0.168 58.392 58.100 0.208 0.000 1.463 72 Y CB 0.448 39.071 38.460 0.272 0.000 1.303 72 Y HN -0.027 nan 8.280 nan 0.000 0.576 73 K N 7.009 127.086 120.400 -0.539 0.000 2.502 73 K HA 0.111 3.542 4.320 -1.482 0.000 0.254 73 K C -0.708 175.333 176.600 -0.932 0.000 0.947 73 K CA -0.755 55.162 56.287 -0.616 0.000 0.834 73 K CB 1.036 33.351 32.500 -0.308 0.000 1.112 73 K HN 0.877 nan 8.250 nan 0.000 0.427 74 H N 2.160 120.702 119.070 -0.880 0.000 2.852 74 H HA 0.110 3.776 4.556 -1.483 0.000 0.362 74 H C -0.620 174.568 175.328 -0.232 0.000 1.122 74 H CA 0.536 56.293 56.048 -0.484 0.000 1.419 74 H CB 1.489 31.180 29.762 -0.117 0.000 1.401 74 H HN 0.694 nan 8.280 nan 0.000 0.609 75 N N 1.001 119.670 118.700 -0.052 0.000 3.225 75 N HA 0.037 3.888 4.740 -1.482 0.000 0.250 75 N C 1.214 176.791 175.510 0.112 0.000 0.980 75 N CA 0.808 53.815 53.050 -0.071 0.000 1.117 75 N CB 0.236 38.651 38.487 -0.120 0.000 1.488 75 N HN 0.889 nan 8.380 nan 0.000 0.833 76 G N 0.735 109.628 108.800 0.154 0.000 2.175 76 G HA2 -0.216 2.855 3.960 -1.482 0.000 0.244 76 G HA3 -0.216 2.855 3.960 -1.482 0.000 0.244 76 G C -0.041 174.925 174.900 0.110 0.000 0.982 76 G CA 0.672 45.850 45.100 0.130 0.000 0.641 76 G HN 0.481 nan 8.290 nan 0.000 0.527 77 T N 2.264 116.867 114.554 0.081 0.000 2.866 77 T HA 0.329 3.790 4.350 -1.482 0.000 0.293 77 T C 0.587 175.344 174.700 0.096 0.000 1.005 77 T CA 0.569 62.702 62.100 0.055 0.000 1.162 77 T CB 0.635 69.509 68.868 0.010 0.000 0.968 77 T HN 0.460 nan 8.240 nan 0.000 0.530 78 E N 2.442 122.697 120.200 0.092 0.000 2.373 78 E HA 0.423 3.884 4.350 -1.482 0.000 0.267 78 E C -0.033 176.624 176.600 0.095 0.000 1.032 78 E CA -0.386 56.086 56.400 0.121 0.000 0.889 78 E CB 0.636 30.395 29.700 0.099 0.000 0.984 78 E HN 0.512 nan 8.360 nan 0.000 0.425 79 L N -0.906 120.393 121.223 0.127 0.000 2.409 79 L HA 0.744 4.194 4.340 -1.482 0.000 0.262 79 L C -0.770 176.253 176.870 0.255 0.000 0.992 79 L CA -0.761 54.164 54.840 0.141 0.000 0.817 79 L CB 2.455 44.540 42.059 0.044 0.000 1.350 79 L HN 0.246 nan 8.230 nan 0.000 0.411 80 T N 3.291 117.981 114.554 0.228 0.000 2.916 80 T HA 0.654 4.115 4.350 -1.482 0.000 0.298 80 T C -1.392 173.414 174.700 0.176 0.000 1.031 80 T CA -0.382 61.822 62.100 0.173 0.000 0.993 80 T CB 2.004 70.936 68.868 0.106 0.000 1.045 80 T HN 0.626 nan 8.240 nan 0.000 0.454 81 L N 3.081 124.364 121.223 0.101 0.000 2.372 81 L HA 0.576 4.026 4.340 -1.482 0.000 0.274 81 L C -0.251 176.672 176.870 0.089 0.000 0.988 81 L CA -0.505 54.395 54.840 0.099 0.000 0.833 81 L CB 1.172 43.261 42.059 0.050 0.000 1.236 81 L HN 0.524 nan 8.230 nan 0.000 0.410 82 R N 4.624 125.187 120.500 0.106 0.000 3.710 82 R HA 0.152 3.603 4.340 -1.482 0.000 0.201 82 R C -0.859 175.517 176.300 0.127 0.000 1.641 82 R CA -0.153 56.007 56.100 0.100 0.000 1.390 82 R CB -0.382 29.959 30.300 0.069 0.000 1.341 82 R HN 0.568 nan 8.270 nan 0.000 0.728 83 Y N 0.144 120.470 120.300 0.043 0.000 2.330 83 Y HA -0.092 3.542 4.550 -1.528 0.000 0.341 83 Y C 1.437 177.374 175.900 0.062 0.000 1.278 83 Y CA 0.532 58.676 58.100 0.073 0.000 1.453 83 Y CB 0.954 39.495 38.460 0.136 0.000 1.342 83 Y HN 0.411 nan 8.280 nan 0.000 0.590 84 S N 0.473 115.716 115.700 -0.762 0.000 2.374 84 S HA -0.236 3.345 4.470 -1.482 0.000 0.227 84 S C 1.577 176.101 174.600 -0.127 0.000 1.037 84 S CA 2.074 60.024 58.200 -0.417 0.000 1.024 84 S CB -0.672 62.213 63.200 -0.526 0.000 0.861 84 S HN 0.892 nan 8.310 nan 0.000 0.456 85 T N -1.626 112.943 114.554 0.025 0.000 3.107 85 T HA 0.546 4.007 4.350 -1.482 0.000 0.249 85 T C 0.692 175.483 174.700 0.151 0.000 1.096 85 T CA 0.370 62.535 62.100 0.109 0.000 1.012 85 T CB 0.442 69.381 68.868 0.118 0.000 0.977 85 T HN 0.587 nan 8.240 nan 0.000 0.527 86 G N 0.140 109.060 108.800 0.199 0.000 2.341 86 G HA2 0.361 3.431 3.960 -1.482 0.000 0.293 86 G HA3 0.361 3.431 3.960 -1.482 0.000 0.293 86 G C -1.204 173.801 174.900 0.175 0.000 1.298 86 G CA -0.802 44.393 45.100 0.159 0.000 0.868 86 G HN 0.141 nan 8.290 nan 0.000 0.540 87 T N 0.367 114.985 114.554 0.107 0.000 2.832 87 T HA 0.500 3.960 4.350 -1.482 0.000 0.296 87 T C 0.229 174.921 174.700 -0.013 0.000 0.968 87 T CA -0.141 61.996 62.100 0.062 0.000 1.107 87 T CB 1.435 70.330 68.868 0.044 0.000 0.916 87 T HN 0.687 nan 8.240 nan 0.000 0.517 88 V N 4.505 124.358 119.914 -0.102 0.000 2.350 88 V HA 0.554 3.784 4.120 -1.482 0.000 0.276 88 V C 0.211 176.150 176.094 -0.258 0.000 1.028 88 V CA -0.589 61.516 62.300 -0.326 0.000 0.860 88 V CB 0.917 32.344 31.823 -0.660 0.000 0.990 88 V HN 1.091 nan 8.190 nan 0.000 0.453 89 S N 3.197 118.783 115.700 -0.189 0.000 2.599 89 S HA 1.019 4.600 4.470 -1.482 0.000 0.287 89 S C -0.165 174.453 174.600 0.029 0.000 1.105 89 S CA -0.125 58.062 58.200 -0.023 0.000 0.899 89 S CB 2.537 65.757 63.200 0.033 0.000 1.100 89 S HN 1.119 nan 8.310 nan 0.000 0.482 90 G N 0.146 109.060 108.800 0.190 0.000 2.588 90 G HA2 0.681 3.751 3.960 -1.482 0.000 0.281 90 G HA3 0.681 3.751 3.960 -1.482 0.000 0.281 90 G C -1.718 173.316 174.900 0.223 0.000 1.223 90 G CA -0.477 44.725 45.100 0.170 0.000 0.871 90 G HN 1.322 nan 8.290 nan 0.000 0.492 91 F N -1.250 118.744 119.950 0.073 0.000 2.626 91 F HA 0.807 4.446 4.527 -1.479 0.000 0.311 91 F C -0.842 174.903 175.800 -0.092 0.000 1.088 91 F CA -1.554 56.447 58.000 0.002 0.000 0.949 91 F CB 1.352 40.363 39.000 0.019 0.000 1.322 91 F HN 0.427 nan 8.300 nan 0.000 0.461 92 L N 2.420 123.669 121.223 0.044 0.000 2.349 92 L HA 0.548 3.998 4.340 -1.482 0.000 0.275 92 L C -0.231 176.569 176.870 -0.117 0.000 1.115 92 L CA -0.047 54.697 54.840 -0.160 0.000 0.820 92 L CB 1.450 43.431 42.059 -0.130 0.000 1.135 92 L HN 0.852 nan 8.230 nan 0.000 0.445 93 S N 2.182 117.607 115.700 -0.460 0.000 2.588 93 S HA 0.425 4.006 4.470 -1.482 0.000 0.275 93 S C -1.184 173.010 174.600 -0.677 0.000 1.130 93 S CA -0.638 57.289 58.200 -0.455 0.000 0.855 93 S CB 2.543 65.502 63.200 -0.401 0.000 1.116 93 S HN 0.578 nan 8.310 nan 0.000 0.472 94 Q N 1.269 120.847 119.800 -0.371 0.000 2.353 94 Q HA 0.608 4.059 4.340 -1.482 0.000 0.268 94 Q C -1.882 174.175 176.000 0.094 0.000 1.045 94 Q CA -0.449 55.256 55.803 -0.163 0.000 0.811 94 Q CB 1.493 30.135 28.738 -0.160 0.000 1.305 94 Q HN 0.671 nan 8.270 nan 0.000 0.447 95 D N 2.219 122.795 120.400 0.294 0.000 2.692 95 D HA 0.385 4.136 4.640 -1.482 0.000 0.303 95 D C -1.093 175.303 176.300 0.160 0.000 1.278 95 D CA -0.503 53.669 54.000 0.288 0.000 0.852 95 D CB 1.500 42.562 40.800 0.438 0.000 1.375 95 D HN 0.613 nan 8.370 nan 0.000 0.453 96 I N 1.695 122.338 120.570 0.123 0.000 2.441 96 I HA 0.301 3.582 4.170 -1.482 0.000 0.287 96 I C 0.040 176.170 176.117 0.023 0.000 1.049 96 I CA -0.172 61.168 61.300 0.066 0.000 1.381 96 I CB 0.721 38.764 38.000 0.073 0.000 1.409 96 I HN 0.149 nan 8.210 nan 0.000 0.523 97 I N 5.407 125.972 120.570 -0.009 0.000 2.465 97 I HA 0.273 3.553 4.170 -1.482 0.000 0.291 97 I C 0.033 176.151 176.117 0.002 0.000 1.014 97 I CA -0.540 60.735 61.300 -0.042 0.000 1.093 97 I CB 2.201 40.134 38.000 -0.111 0.000 1.267 97 I HN 0.544 nan 8.210 nan 0.000 0.431 98 T N 3.171 117.738 114.554 0.023 0.000 2.794 98 T HA 0.691 4.151 4.350 -1.482 0.000 0.280 98 T C -0.526 174.210 174.700 0.061 0.000 0.987 98 T CA -0.688 61.436 62.100 0.040 0.000 0.993 98 T CB 1.559 70.455 68.868 0.046 0.000 0.939 98 T HN 0.227 nan 8.240 nan 0.000 0.449 99 V N 3.505 123.457 119.914 0.064 0.000 2.419 99 V HA 0.684 3.914 4.120 -1.482 0.000 0.287 99 V C 1.285 177.409 176.094 0.050 0.000 1.017 99 V CA 0.003 62.357 62.300 0.090 0.000 0.844 99 V CB 0.312 32.198 31.823 0.105 0.000 1.011 99 V HN 1.448 nan 8.190 nan 0.000 0.429 100 G N 4.864 113.695 108.800 0.051 0.000 2.651 100 G HA2 -0.268 2.802 3.960 -1.482 0.000 0.315 100 G HA3 -0.268 2.802 3.960 -1.482 0.000 0.315 100 G C 1.116 176.035 174.900 0.033 0.000 1.258 100 G CA 0.743 45.863 45.100 0.033 0.000 1.002 100 G HN 1.502 nan 8.290 nan 0.000 0.551 101 G N -0.135 108.680 108.800 0.025 0.000 2.744 101 G HA2 0.397 3.467 3.960 -1.482 0.000 0.211 101 G HA3 0.397 3.467 3.960 -1.482 0.000 0.211 101 G C 0.740 175.654 174.900 0.022 0.000 1.143 101 G CA 0.742 45.856 45.100 0.024 0.000 0.788 101 G HN 0.703 nan 8.290 nan 0.000 0.534 102 I N 0.928 121.512 120.570 0.023 0.000 2.392 102 I HA 0.302 3.583 4.170 -1.482 0.000 0.295 102 I C -0.480 175.648 176.117 0.019 0.000 0.985 102 I CA -0.349 60.961 61.300 0.018 0.000 1.221 102 I CB 2.185 40.194 38.000 0.016 0.000 1.366 102 I HN -0.210 nan 8.210 nan 0.000 0.467 103 T N 5.582 120.144 114.554 0.013 0.000 2.809 103 T HA 0.481 3.941 4.350 -1.482 0.000 0.284 103 T C -0.866 173.837 174.700 0.005 0.000 0.992 103 T CA -0.477 61.632 62.100 0.015 0.000 0.957 103 T CB 1.851 70.731 68.868 0.019 0.000 0.942 103 T HN 0.312 nan 8.240 nan 0.000 0.439 104 V N 3.530 123.447 119.914 0.004 0.000 2.686 104 V HA 0.534 3.764 4.120 -1.482 0.000 0.306 104 V C -0.306 175.789 176.094 0.002 0.000 1.065 104 V CA -0.474 61.823 62.300 -0.005 0.000 0.894 104 V CB 2.333 34.147 31.823 -0.016 0.000 1.004 104 V HN 0.935 nan 8.190 nan 0.000 0.424 105 T N 5.855 120.410 114.554 0.003 0.000 2.779 105 T HA 0.445 3.905 4.350 -1.482 0.000 0.296 105 T C -0.505 174.200 174.700 0.008 0.000 0.938 105 T CA 0.283 62.391 62.100 0.012 0.000 1.119 105 T CB 0.780 69.650 68.868 0.004 0.000 0.891 105 T HN 0.747 nan 8.240 nan 0.000 0.526 106 Q N 3.193 123.015 119.800 0.037 0.000 2.331 106 Q HA 0.599 4.050 4.340 -1.482 0.000 0.272 106 Q C -1.160 174.898 176.000 0.097 0.000 1.062 106 Q CA -0.773 55.057 55.803 0.044 0.000 0.806 106 Q CB 1.620 30.375 28.738 0.028 0.000 1.312 106 Q HN 0.570 nan 8.270 nan 0.000 0.431 107 M N 4.783 124.386 119.600 0.006 0.000 2.180 107 M HA 0.617 4.208 4.480 -1.482 0.000 0.358 107 M C -1.538 174.727 176.300 -0.059 0.000 1.233 107 M CA -0.218 55.029 55.300 -0.088 0.000 1.114 107 M CB 0.297 32.814 32.600 -0.138 0.000 1.594 107 M HN 0.555 nan 8.290 nan 0.000 0.467 108 F N 1.816 121.609 119.950 -0.261 0.000 2.643 108 F HA 0.930 4.565 4.527 -1.487 0.000 0.314 108 F C -0.197 175.350 175.800 -0.423 0.000 1.096 108 F CA -1.482 56.298 58.000 -0.365 0.000 0.953 108 F CB 0.764 39.543 39.000 -0.370 0.000 1.345 108 F HN 0.590 nan 8.300 nan 0.000 0.468 109 G N 0.583 109.107 108.800 -0.460 0.000 2.338 109 G HA2 0.471 3.541 3.960 -1.482 0.000 0.298 109 G HA3 0.471 3.541 3.960 -1.482 0.000 0.298 109 G C -1.301 173.486 174.900 -0.188 0.000 1.140 109 G CA -0.621 44.161 45.100 -0.530 0.000 0.860 109 G HN 0.708 nan 8.290 nan 0.000 0.470 110 E N 1.597 121.560 120.200 -0.396 0.000 2.081 110 E HA 0.231 3.691 4.350 -1.482 0.000 0.281 110 E C -0.280 176.162 176.600 -0.263 0.000 0.986 110 E CA -0.444 55.736 56.400 -0.367 0.000 0.796 110 E CB 1.912 31.126 29.700 -0.810 0.000 1.085 110 E HN 0.204 nan 8.360 nan 0.000 0.398 111 V N 3.488 123.378 119.914 -0.039 0.000 2.521 111 V HA -0.021 3.209 4.120 -1.482 0.000 0.286 111 V C 1.414 177.448 176.094 -0.099 0.000 1.034 111 V CA 0.595 62.852 62.300 -0.072 0.000 1.045 111 V CB 0.937 32.647 31.823 -0.190 0.000 0.974 111 V HN 0.839 nan 8.190 nan 0.000 0.480 112 T N 0.455 114.960 114.554 -0.081 0.000 2.985 112 T HA 0.246 3.706 4.350 -1.482 0.000 0.254 112 T C 0.247 174.768 174.700 -0.299 0.000 1.021 112 T CA 0.077 62.138 62.100 -0.064 0.000 0.957 112 T CB 0.047 68.975 68.868 0.100 0.000 1.047 112 T HN 0.826 nan 8.240 nan 0.000 0.511 113 E N 1.225 121.171 120.200 -0.422 0.000 2.363 113 E HA 0.594 4.055 4.350 -1.482 0.000 0.281 113 E C -1.193 175.092 176.600 -0.526 0.000 0.953 113 E CA -1.255 54.660 56.400 -0.808 0.000 0.778 113 E CB 1.979 31.364 29.700 -0.525 0.000 1.220 113 E HN 0.473 nan 8.360 nan 0.000 0.431 114 M N -0.264 119.037 119.600 -0.498 0.000 2.562 114 M HA 0.521 4.111 4.480 -1.482 0.000 0.281 114 M C -3.038 173.278 176.300 0.026 0.000 1.195 114 M CA -2.046 53.115 55.300 -0.232 0.000 0.888 114 M CB 2.156 34.506 32.600 -0.416 0.000 1.731 114 M HN 0.186 nan 8.290 nan 0.000 0.493 115 P HA 0.139 nan 4.420 nan 0.000 0.269 115 P C 0.270 177.698 177.300 0.212 0.000 1.209 115 P CA 0.103 63.329 63.100 0.210 0.000 0.776 115 P CB 0.813 32.632 31.700 0.198 0.000 0.876 116 A N 3.660 126.563 122.820 0.139 0.000 1.933 116 A HA -0.053 3.378 4.320 -1.482 0.000 0.218 116 A C 1.184 178.777 177.584 0.016 0.000 1.175 116 A CA 1.179 53.269 52.037 0.089 0.000 0.628 116 A CB -0.719 18.314 19.000 0.054 0.000 0.814 116 A HN 0.546 nan 8.150 nan 0.000 0.444 117 L N -0.449 120.750 121.223 -0.040 0.000 2.322 117 L HA 0.346 3.797 4.340 -1.482 0.000 0.281 117 L C -1.817 174.866 176.870 -0.312 0.000 1.014 117 L CA -1.890 52.859 54.840 -0.152 0.000 0.815 117 L CB 2.232 44.223 42.059 -0.114 0.000 1.247 117 L HN 0.028 nan 8.230 nan 0.000 0.421 118 P HA 0.039 nan 4.420 nan 0.000 0.255 118 P C 1.143 178.192 177.300 -0.419 0.000 1.248 118 P CA 0.313 63.132 63.100 -0.468 0.000 0.807 118 P CB 0.192 31.631 31.700 -0.435 0.000 1.150 119 F N 1.100 120.986 119.950 -0.108 0.000 2.269 119 F HA -0.056 4.471 4.527 -0.000 0.000 0.301 119 F C 2.502 178.267 175.800 -0.058 0.000 1.082 119 F CA 1.063 58.974 58.000 -0.147 0.000 1.360 119 F CB -1.423 37.458 39.000 -0.198 0.000 1.041 119 F HN -0.086 nan 8.300 nan 0.000 0.512 120 M N -0.661 118.995 119.600 0.093 0.000 2.460 120 M HA -0.061 3.529 4.480 -1.482 0.000 0.263 120 M C 1.008 177.308 176.300 -0.001 0.000 1.071 120 M CA 1.816 57.159 55.300 0.071 0.000 1.096 120 M CB -0.600 32.034 32.600 0.056 0.000 1.408 120 M HN 0.220 nan 8.290 nan 0.000 0.463 121 L N 0.923 122.116 121.223 -0.051 0.000 2.607 121 L HA 0.406 3.856 4.340 -1.482 0.000 0.228 121 L C 1.038 177.810 176.870 -0.165 0.000 1.123 121 L CA -0.648 54.139 54.840 -0.087 0.000 0.890 121 L CB -0.352 41.671 42.059 -0.061 0.000 1.103 121 L HN 0.305 nan 8.230 nan 0.000 0.468 122 A N 0.446 123.124 122.820 -0.237 0.000 2.450 122 A HA 0.140 3.571 4.320 -1.482 0.000 0.255 122 A C 1.061 178.349 177.584 -0.493 0.000 1.096 122 A CA -0.228 51.444 52.037 -0.608 0.000 0.778 122 A CB 0.292 18.513 19.000 -1.299 0.000 1.031 122 A HN 0.196 nan 8.150 nan 0.000 0.494 123 E N 1.545 121.405 120.200 -0.567 0.000 2.435 123 E HA 0.032 3.492 4.350 -1.482 0.000 0.195 123 E C -0.048 176.222 176.600 -0.551 0.000 1.029 123 E CA 0.327 56.423 56.400 -0.508 0.000 0.865 123 E CB -0.158 29.167 29.700 -0.626 0.000 0.833 123 E HN 0.735 nan 8.360 nan 0.000 0.510 124 F N -0.382 119.249 119.950 -0.532 0.000 2.408 124 F HA 0.431 4.064 4.527 -1.489 0.000 0.325 124 F C 0.894 176.451 175.800 -0.405 0.000 1.082 124 F CA -1.016 56.643 58.000 -0.569 0.000 1.032 124 F CB 0.747 39.475 39.000 -0.454 0.000 1.259 124 F HN -0.367 nan 8.300 nan 0.000 0.503 125 D N 0.102 120.442 120.400 -0.100 0.000 2.355 125 D HA 0.266 4.016 4.640 -1.482 0.000 0.206 125 D C 0.725 176.949 176.300 -0.128 0.000 1.010 125 D CA 0.760 54.653 54.000 -0.178 0.000 0.875 125 D CB 0.944 41.864 40.800 0.199 0.000 0.966 125 D HN 0.774 nan 8.370 nan 0.000 0.512 126 G N -0.296 108.542 108.800 0.064 0.000 2.663 126 G HA2 0.493 3.564 3.960 -1.482 0.000 0.299 126 G HA3 0.493 3.564 3.960 -1.482 0.000 0.299 126 G C -1.746 173.158 174.900 0.007 0.000 1.372 126 G CA -0.407 44.681 45.100 -0.019 0.000 0.781 126 G HN -0.067 nan 8.290 nan 0.000 0.491 127 V N -0.266 119.617 119.914 -0.052 0.000 2.638 127 V HA 0.594 3.824 4.120 -1.482 0.000 0.306 127 V C -0.604 175.417 176.094 -0.122 0.000 1.052 127 V CA -0.713 61.535 62.300 -0.087 0.000 0.885 127 V CB 1.827 33.674 31.823 0.040 0.000 0.999 127 V HN 0.603 nan 8.190 nan 0.000 0.424 128 V N 3.466 123.249 119.914 -0.219 0.000 2.313 128 V HA 0.563 3.794 4.120 -1.482 0.000 0.278 128 V C 0.834 176.890 176.094 -0.063 0.000 1.017 128 V CA -0.363 61.833 62.300 -0.174 0.000 0.823 128 V CB 1.521 33.180 31.823 -0.273 0.000 1.010 128 V HN 1.004 nan 8.190 nan 0.000 0.443 129 G N 5.190 113.977 108.800 -0.022 0.000 2.361 129 G HA2 0.372 3.443 3.960 -1.482 0.000 0.260 129 G HA3 0.372 3.443 3.960 -1.482 0.000 0.260 129 G C 0.522 175.424 174.900 0.004 0.000 1.261 129 G CA -0.405 44.708 45.100 0.021 0.000 0.897 129 G HN 0.537 nan 8.290 nan 0.000 0.499 130 M N 2.850 122.446 119.600 -0.006 0.000 2.419 130 M HA 0.187 3.778 4.480 -1.482 0.000 0.252 130 M C 1.337 177.753 176.300 0.193 0.000 1.143 130 M CA -0.613 54.623 55.300 -0.106 0.000 0.985 130 M CB 0.174 32.523 32.600 -0.418 0.000 1.489 130 M HN 0.520 nan 8.290 nan 0.000 0.484 131 G N 0.104 109.046 108.800 0.235 0.000 2.535 131 G HA2 0.468 3.538 3.960 -1.482 0.000 0.282 131 G HA3 0.468 3.538 3.960 -1.482 0.000 0.282 131 G C -0.728 174.233 174.900 0.101 0.000 1.350 131 G CA -0.446 44.840 45.100 0.310 0.000 1.039 131 G HN 0.141 nan 8.290 nan 0.000 0.509 132 F N -1.318 118.626 119.950 -0.010 0.000 2.408 132 F HA 0.383 4.019 4.527 -1.485 0.000 0.325 132 F C 1.587 177.380 175.800 -0.011 0.000 1.082 132 F CA -0.761 57.216 58.000 -0.038 0.000 1.032 132 F CB 1.552 40.462 39.000 -0.150 0.000 1.259 132 F HN 0.295 nan 8.300 nan 0.000 0.503 133 I N 0.678 121.361 120.570 0.189 0.000 2.423 133 I HA -0.271 3.010 4.170 -1.482 0.000 0.254 133 I C 1.722 177.886 176.117 0.079 0.000 1.151 133 I CA 1.415 62.773 61.300 0.098 0.000 1.421 133 I CB -0.028 38.011 38.000 0.065 0.000 1.079 133 I HN 0.692 nan 8.210 nan 0.000 0.431 134 E N 0.446 120.698 120.200 0.086 0.000 2.219 134 E HA -0.252 3.209 4.350 -1.482 0.000 0.198 134 E C 1.528 178.147 176.600 0.032 0.000 0.998 134 E CA 1.164 57.580 56.400 0.026 0.000 0.818 134 E CB 0.002 29.678 29.700 -0.040 0.000 0.741 134 E HN 0.587 nan 8.360 nan 0.000 0.477 135 Q N -0.882 118.957 119.800 0.066 0.000 2.179 135 Q HA 0.334 3.785 4.340 -1.482 0.000 0.213 135 Q C -0.424 175.622 176.000 0.076 0.000 0.833 135 Q CA -0.103 55.742 55.803 0.070 0.000 0.990 135 Q CB 1.339 30.129 28.738 0.086 0.000 1.132 135 Q HN 0.097 nan 8.270 nan 0.000 0.493 136 A N 1.526 124.382 122.820 0.060 0.000 2.454 136 A HA 0.285 3.715 4.320 -1.482 0.000 0.260 136 A C 0.282 177.879 177.584 0.022 0.000 1.106 136 A CA -0.320 51.737 52.037 0.033 0.000 0.780 136 A CB -0.081 18.924 19.000 0.009 0.000 1.044 136 A HN 0.305 nan 8.150 nan 0.000 0.498 137 I N 2.125 122.711 120.570 0.026 0.000 2.683 137 I HA 0.203 3.483 4.170 -1.482 0.000 0.286 137 I C 1.556 177.661 176.117 -0.021 0.000 1.175 137 I CA 1.493 62.812 61.300 0.031 0.000 1.429 137 I CB 0.161 38.212 38.000 0.085 0.000 1.371 137 I HN 1.026 nan 8.210 nan 0.000 0.569 138 G N 4.843 113.640 108.800 -0.005 0.000 2.168 138 G HA2 -0.375 2.696 3.960 -1.482 0.000 0.263 138 G HA3 -0.375 2.696 3.960 -1.482 0.000 0.263 138 G C 0.708 175.591 174.900 -0.028 0.000 0.977 138 G CA 0.296 45.383 45.100 -0.022 0.000 0.659 138 G HN 0.726 nan 8.290 nan 0.000 0.533 139 R N -2.519 117.971 120.500 -0.018 0.000 3.516 139 R HA -0.158 3.293 4.340 -1.482 0.000 0.271 139 R C 0.669 176.951 176.300 -0.031 0.000 1.098 139 R CA 0.963 57.054 56.100 -0.015 0.000 0.732 139 R CB -2.327 27.967 30.300 -0.010 0.000 1.152 139 R HN 0.802 nan 8.270 nan 0.000 0.455 140 V N 0.930 120.811 119.914 -0.054 0.000 2.555 140 V HA 0.057 3.287 4.120 -1.482 0.000 0.286 140 V C 1.112 177.173 176.094 -0.055 0.000 1.044 140 V CA 0.105 62.360 62.300 -0.075 0.000 1.026 140 V CB 1.569 33.316 31.823 -0.127 0.000 0.981 140 V HN 0.281 nan 8.190 nan 0.000 0.480 141 T N 8.905 123.431 114.554 -0.047 0.000 2.792 141 T HA 0.113 3.574 4.350 -1.482 0.000 0.286 141 T C -2.138 172.544 174.700 -0.030 0.000 0.970 141 T CA -0.321 61.762 62.100 -0.029 0.000 1.187 141 T CB 0.325 69.174 68.868 -0.031 0.000 0.915 141 T HN 0.519 nan 8.240 nan 0.000 0.529 142 P HA 0.217 nan 4.420 nan 0.000 0.272 142 P C 1.208 178.511 177.300 0.004 0.000 1.240 142 P CA -0.542 62.556 63.100 -0.004 0.000 0.791 142 P CB 0.650 32.366 31.700 0.028 0.000 0.978 143 I N 0.442 121.017 120.570 0.009 0.000 2.286 143 I HA -0.257 3.023 4.170 -1.482 0.000 0.248 143 I C 1.783 177.929 176.117 0.048 0.000 1.115 143 I CA 1.514 62.823 61.300 0.016 0.000 1.392 143 I CB -0.165 37.843 38.000 0.013 0.000 1.065 143 I HN 0.194 nan 8.210 nan 0.000 0.418 144 F N 1.677 121.577 119.950 -0.082 0.000 2.259 144 F HA -0.180 3.458 4.527 -1.482 0.000 0.298 144 F C 1.872 177.657 175.800 -0.025 0.000 1.088 144 F CA 1.534 59.490 58.000 -0.073 0.000 1.358 144 F CB -0.324 38.604 39.000 -0.120 0.000 1.040 144 F HN 0.133 nan 8.300 nan 0.000 0.505 145 D N -0.043 120.360 120.400 0.005 0.000 2.097 145 D HA -0.187 3.563 4.640 -1.482 0.000 0.195 145 D C 1.944 178.178 176.300 -0.109 0.000 0.989 145 D CA 1.255 55.222 54.000 -0.055 0.000 0.827 145 D CB -0.393 40.403 40.800 -0.006 0.000 0.966 145 D HN 0.193 nan 8.370 nan 0.000 0.456 146 N N 0.126 118.776 118.700 -0.083 0.000 2.244 146 N HA -0.062 3.788 4.740 -1.482 0.000 0.183 146 N C 1.934 177.371 175.510 -0.123 0.000 1.016 146 N CA 0.430 53.430 53.050 -0.083 0.000 0.866 146 N CB -0.064 38.392 38.487 -0.052 0.000 0.980 146 N HN 0.295 nan 8.380 nan 0.000 0.430 147 I N 0.839 121.297 120.570 -0.186 0.000 2.252 147 I HA -0.177 3.104 4.170 -1.482 0.000 0.245 147 I C 2.020 177.958 176.117 -0.299 0.000 1.102 147 I CA 0.674 61.834 61.300 -0.234 0.000 1.385 147 I CB -0.155 37.688 38.000 -0.261 0.000 1.064 147 I HN 0.004 nan 8.210 nan 0.000 0.414 148 I N 0.333 120.638 120.570 -0.440 0.000 2.194 148 I HA -0.339 2.941 4.170 -1.482 0.000 0.246 148 I C 2.521 178.541 176.117 -0.163 0.000 1.093 148 I CA 1.435 62.542 61.300 -0.322 0.000 1.355 148 I CB -0.320 37.502 38.000 -0.297 0.000 1.046 148 I HN 0.157 nan 8.210 nan 0.000 0.413 149 S N -0.071 115.550 115.700 -0.131 0.000 2.442 149 S HA -0.191 3.389 4.470 -1.482 0.000 0.236 149 S C 1.823 176.383 174.600 -0.067 0.000 1.007 149 S CA 0.982 59.134 58.200 -0.080 0.000 0.965 149 S CB -0.216 62.944 63.200 -0.065 0.000 0.773 149 S HN 0.507 nan 8.310 nan 0.000 0.504 150 Q N 0.121 119.874 119.800 -0.078 0.000 2.297 150 Q HA 0.081 3.531 4.340 -1.482 0.000 0.204 150 Q C 1.369 177.340 176.000 -0.047 0.000 0.962 150 Q CA 0.502 56.272 55.803 -0.056 0.000 0.879 150 Q CB -0.182 28.523 28.738 -0.056 0.000 0.947 150 Q HN 0.610 nan 8.270 nan 0.000 0.462 151 G N 1.197 109.962 108.800 -0.058 0.000 2.246 151 G HA2 -0.260 2.811 3.960 -1.482 0.000 0.273 151 G HA3 -0.260 2.811 3.960 -1.482 0.000 0.273 151 G C 0.648 175.529 174.900 -0.031 0.000 1.055 151 G CA 0.471 45.546 45.100 -0.042 0.000 0.851 151 G HN 0.408 nan 8.290 nan 0.000 0.500 152 V N -3.237 116.656 119.914 -0.036 0.000 3.379 152 V HA 0.513 3.743 4.120 -1.482 0.000 0.249 152 V C 1.482 177.571 176.094 -0.008 0.000 1.184 152 V CA 0.304 62.592 62.300 -0.019 0.000 1.106 152 V CB -0.050 31.762 31.823 -0.018 0.000 0.826 152 V HN 0.344 nan 8.190 nan 0.000 0.465 153 L N 1.907 123.121 121.223 -0.015 0.000 2.416 153 L HA 0.235 3.686 4.340 -1.482 0.000 0.272 153 L C 1.815 178.702 176.870 0.028 0.000 1.161 153 L CA 0.226 55.075 54.840 0.016 0.000 0.845 153 L CB 0.741 42.812 42.059 0.020 0.000 1.119 153 L HN 0.235 nan 8.230 nan 0.000 0.464 154 K N 2.137 122.563 120.400 0.044 0.000 2.063 154 K HA -0.069 3.361 4.320 -1.482 0.000 0.208 154 K C 0.080 176.709 176.600 0.048 0.000 1.048 154 K CA 1.387 57.700 56.287 0.042 0.000 0.928 154 K CB 0.318 32.847 32.500 0.048 0.000 0.713 154 K HN 0.636 nan 8.250 nan 0.000 0.442 155 E N -0.007 120.237 120.200 0.072 0.000 2.356 155 E HA 0.112 3.573 4.350 -1.482 0.000 0.275 155 E C -1.601 175.081 176.600 0.136 0.000 0.904 155 E CA -0.680 55.767 56.400 0.080 0.000 0.757 155 E CB 1.814 31.556 29.700 0.070 0.000 1.232 155 E HN 0.064 nan 8.360 nan 0.000 0.442 156 D N 2.149 122.635 120.400 0.143 0.000 2.845 156 D HA 0.133 3.883 4.640 -1.482 0.000 0.235 156 D C -0.320 176.208 176.300 0.379 0.000 1.158 156 D CA 0.311 54.465 54.000 0.256 0.000 0.990 156 D CB 0.054 40.953 40.800 0.166 0.000 1.094 156 D HN 0.186 nan 8.370 nan 0.000 0.486 157 V N -1.719 118.411 119.914 0.361 0.000 3.130 157 V HA 0.885 4.116 4.120 -1.482 0.000 0.310 157 V C -0.953 175.240 176.094 0.165 0.000 1.158 157 V CA -1.226 61.152 62.300 0.130 0.000 1.029 157 V CB 2.185 33.993 31.823 -0.025 0.000 1.057 157 V HN 0.038 nan 8.190 nan 0.000 0.436 158 F N -0.479 119.384 119.950 -0.144 0.000 2.613 158 F HA 0.950 4.587 4.527 -1.483 0.000 0.310 158 F C -0.477 175.278 175.800 -0.075 0.000 1.085 158 F CA -0.750 57.134 58.000 -0.195 0.000 0.945 158 F CB 1.592 40.302 39.000 -0.484 0.000 1.298 158 F HN 0.558 nan 8.300 nan 0.000 0.455 159 S N 1.254 116.987 115.700 0.055 0.000 2.570 159 S HA 0.763 4.343 4.470 -1.482 0.000 0.286 159 S C -1.729 172.753 174.600 -0.197 0.000 1.099 159 S CA -0.587 57.615 58.200 0.003 0.000 0.913 159 S CB 1.650 64.939 63.200 0.149 0.000 1.085 159 S HN 0.494 nan 8.310 nan 0.000 0.480 160 F N 2.077 121.780 119.950 -0.411 0.000 2.493 160 F HA 0.460 4.097 4.527 -1.483 0.000 0.329 160 F C -0.671 174.706 175.800 -0.704 0.000 1.126 160 F CA -0.743 56.982 58.000 -0.457 0.000 0.937 160 F CB 1.272 39.993 39.000 -0.465 0.000 1.146 160 F HN 0.603 nan 8.300 nan 0.000 0.442 161 Y N 4.505 124.603 120.300 -0.335 0.000 2.328 161 Y HA 0.553 4.215 4.550 -1.480 0.000 0.336 161 Y C -1.917 174.041 175.900 0.097 0.000 0.960 161 Y CA -1.288 56.738 58.100 -0.122 0.000 1.134 161 Y CB 0.604 39.083 38.460 0.031 0.000 1.166 161 Y HN 0.417 nan 8.280 nan 0.000 0.464 162 Y N 4.986 124.885 120.300 -0.669 0.000 2.328 162 Y HA 0.310 3.970 4.550 -1.482 0.000 0.336 162 Y C 0.146 175.632 175.900 -0.690 0.000 0.960 162 Y CA -1.582 56.088 58.100 -0.718 0.000 1.134 162 Y CB 1.125 39.073 38.460 -0.852 0.000 1.166 162 Y HN 0.669 nan 8.280 nan 0.000 0.464 163 N N 2.023 120.534 118.700 -0.316 0.000 2.434 163 N HA 0.313 4.164 4.740 -1.482 0.000 0.266 163 N C -0.023 175.534 175.510 0.079 0.000 1.223 163 N CA -0.433 52.599 53.050 -0.030 0.000 0.972 163 N CB 0.828 39.393 38.487 0.130 0.000 1.207 163 N HN 0.580 nan 8.380 nan 0.000 0.525 164 R N 0.676 121.147 120.500 -0.048 0.000 2.726 164 R HA 0.293 3.743 4.340 -1.482 0.000 0.272 164 R C -0.572 175.740 176.300 0.020 0.000 1.097 164 R CA 0.113 56.187 56.100 -0.043 0.000 1.198 164 R CB 0.255 30.466 30.300 -0.147 0.000 1.114 164 R HN 0.690 nan 8.270 nan 0.000 0.550 172 L N 5.936 127.248 121.223 0.148 0.000 2.313 172 L HA 0.663 4.113 4.340 -1.482 0.000 0.282 172 L C 1.408 178.384 176.870 0.177 0.000 1.092 172 L CA 0.970 55.909 54.840 0.165 0.000 0.831 172 L CB 0.659 42.846 42.059 0.213 0.000 1.159 172 L HN 0.887 nan 8.230 nan 0.000 0.442 173 G N 3.299 112.166 108.800 0.111 0.000 2.422 173 G HA2 0.361 3.431 3.960 -1.482 0.000 0.218 173 G HA3 0.361 3.431 3.960 -1.482 0.000 0.218 173 G C 0.573 175.572 174.900 0.166 0.000 1.140 173 G CA 0.670 45.821 45.100 0.085 0.000 0.775 173 G HN 1.136 nan 8.290 nan 0.000 0.545 174 G N -2.075 106.833 108.800 0.181 0.000 2.315 174 G HA2 0.473 3.543 3.960 -1.482 0.000 0.294 174 G HA3 0.473 3.543 3.960 -1.482 0.000 0.294 174 G C -2.012 173.028 174.900 0.233 0.000 1.300 174 G CA -0.250 44.971 45.100 0.203 0.000 0.843 174 G HN 0.419 nan 8.290 nan 0.000 0.527 175 Q N -0.558 119.379 119.800 0.229 0.000 2.352 175 Q HA 0.549 4.000 4.340 -1.482 0.000 0.270 175 Q C -1.916 174.053 176.000 -0.052 0.000 1.006 175 Q CA -0.772 55.098 55.803 0.113 0.000 0.880 175 Q CB 2.616 31.450 28.738 0.160 0.000 1.392 175 Q HN 0.809 nan 8.270 nan 0.000 0.401 176 I N 3.534 123.961 120.570 -0.238 0.000 2.412 176 I HA 0.539 3.820 4.170 -1.482 0.000 0.296 176 I C -1.277 174.665 176.117 -0.292 0.000 0.987 176 I CA -0.840 60.145 61.300 -0.526 0.000 1.180 176 I CB 1.514 38.909 38.000 -1.009 0.000 1.340 176 I HN 0.432 nan 8.210 nan 0.000 0.455 177 V N 7.984 127.786 119.914 -0.187 0.000 2.417 177 V HA 0.391 3.622 4.120 -1.482 0.000 0.291 177 V C -0.092 175.995 176.094 -0.012 0.000 1.024 177 V CA -0.638 61.640 62.300 -0.037 0.000 0.861 177 V CB 1.607 33.490 31.823 0.100 0.000 0.985 177 V HN 0.538 nan 8.190 nan 0.000 0.436 178 L N 4.430 125.664 121.223 0.018 0.000 2.272 178 L HA 0.692 4.143 4.340 -1.482 0.000 0.289 178 L C 1.179 178.157 176.870 0.179 0.000 1.032 178 L CA 0.220 55.145 54.840 0.142 0.000 0.810 178 L CB 1.170 43.310 42.059 0.135 0.000 1.205 178 L HN 0.956 nan 8.230 nan 0.000 0.422 179 G N 2.090 111.043 108.800 0.256 0.000 2.176 179 G HA2 -0.057 3.013 3.960 -1.482 0.000 0.232 179 G HA3 -0.057 3.013 3.960 -1.482 0.000 0.232 179 G C 0.227 175.213 174.900 0.144 0.000 0.986 179 G CA -0.152 45.064 45.100 0.193 0.000 0.643 179 G HN 1.188 nan 8.290 nan 0.000 0.522 180 G N -1.331 107.554 108.800 0.141 0.000 2.393 180 G HA2 0.818 3.888 3.960 -1.482 0.000 0.264 180 G HA3 0.818 3.888 3.960 -1.482 0.000 0.264 180 G C -0.430 174.574 174.900 0.173 0.000 1.221 180 G CA 0.933 46.112 45.100 0.132 0.000 0.912 180 G HN 1.888 nan 8.290 nan 0.000 0.483 181 S N -1.065 114.781 115.700 0.243 0.000 2.667 181 S HA 0.722 4.303 4.470 -1.482 0.000 0.292 181 S C -1.990 172.814 174.600 0.339 0.000 1.126 181 S CA -0.494 57.952 58.200 0.411 0.000 0.881 181 S CB 2.655 66.203 63.200 0.579 0.000 1.132 181 S HN 0.717 nan 8.310 nan 0.000 0.492 182 D N 0.660 121.285 120.400 0.375 0.000 2.462 182 D HA 0.501 4.252 4.640 -1.482 0.000 0.245 182 D C -2.134 174.049 176.300 -0.195 0.000 1.122 182 D CA -2.307 51.762 54.000 0.115 0.000 0.864 182 D CB 1.791 42.703 40.800 0.187 0.000 1.098 182 D HN 0.167 nan 8.370 nan 0.000 0.541 183 P HA -0.094 nan 4.420 nan 0.000 0.226 183 P C 1.206 178.009 177.300 -0.829 0.000 1.153 183 P CA 0.614 63.137 63.100 -0.962 0.000 0.777 183 P CB 0.244 31.610 31.700 -0.556 0.000 0.794 184 Q N -0.337 119.102 119.800 -0.601 0.000 2.234 184 Q HA -0.207 3.243 4.340 -1.482 0.000 0.206 184 Q C 0.756 176.326 176.000 -0.716 0.000 0.980 184 Q CA 1.510 56.937 55.803 -0.626 0.000 0.869 184 Q CB -0.334 28.005 28.738 -0.665 0.000 0.912 184 Q HN 0.424 nan 8.270 nan 0.000 0.436 185 H N -1.541 117.249 119.070 -0.467 0.000 2.594 185 H HA 0.164 3.831 4.556 -1.481 0.000 0.279 185 H C -0.871 174.271 175.328 -0.309 0.000 1.042 185 H CA -0.203 55.561 56.048 -0.474 0.000 1.177 185 H CB 0.382 29.831 29.762 -0.520 0.000 1.524 185 H HN 0.277 nan 8.280 nan 0.000 0.537 186 Y N -1.202 118.859 120.300 -0.398 0.000 2.655 186 Y HA 0.463 4.123 4.550 -1.482 0.000 0.336 186 Y C -1.188 174.541 175.900 -0.286 0.000 1.154 186 Y CA -1.753 56.139 58.100 -0.348 0.000 1.055 186 Y CB 1.190 39.321 38.460 -0.549 0.000 1.295 186 Y HN 0.034 nan 8.280 nan 0.000 0.465 187 E N 1.188 121.383 120.200 -0.008 0.000 2.256 187 E HA 0.652 4.113 4.350 -1.482 0.000 0.267 187 E C 0.297 176.902 176.600 0.008 0.000 0.892 187 E CA -0.753 55.607 56.400 -0.066 0.000 0.775 187 E CB 1.994 31.663 29.700 -0.052 0.000 1.207 187 E HN 1.470 nan 8.360 nan 0.000 0.420 188 G N 2.603 111.379 108.800 -0.039 0.000 2.552 188 G HA2 -0.267 2.804 3.960 -1.482 0.000 0.265 188 G HA3 -0.267 2.804 3.960 -1.482 0.000 0.265 188 G C -0.677 174.204 174.900 -0.033 0.000 1.234 188 G CA -0.005 45.081 45.100 -0.023 0.000 0.944 188 G HN 0.733 nan 8.290 nan 0.000 0.568 189 N N -0.388 118.256 118.700 -0.092 0.000 2.362 189 N HA 0.632 4.482 4.740 -1.482 0.000 0.299 189 N C -0.500 174.799 175.510 -0.353 0.000 1.170 189 N CA -0.567 52.383 53.050 -0.167 0.000 0.825 189 N CB 1.128 39.547 38.487 -0.114 0.000 1.299 189 N HN 0.289 nan 8.380 nan 0.000 0.502 190 F N 0.702 120.471 119.950 -0.302 0.000 2.506 190 F HA 0.107 3.744 4.527 -1.483 0.000 0.351 190 F C 0.923 176.305 175.800 -0.697 0.000 1.136 190 F CA 0.426 58.117 58.000 -0.515 0.000 1.298 190 F CB 0.291 38.832 39.000 -0.766 0.000 1.145 190 F HN 0.301 nan 8.300 nan 0.000 0.593 191 H N 1.013 120.018 119.070 -0.107 0.000 2.469 191 H HA 0.425 4.091 4.556 -1.483 0.000 0.342 191 H C -1.247 173.942 175.328 -0.231 0.000 1.115 191 H CA -0.624 55.384 56.048 -0.066 0.000 1.204 191 H CB 0.945 30.780 29.762 0.121 0.000 1.492 191 H HN 0.404 nan 8.280 nan 0.000 0.499 192 Y N 1.731 122.139 120.300 0.179 0.000 2.420 192 Y HA 0.500 4.160 4.550 -1.483 0.000 0.334 192 Y C -0.488 175.446 175.900 0.057 0.000 1.094 192 Y CA -0.933 57.188 58.100 0.035 0.000 1.126 192 Y CB 1.131 39.579 38.460 -0.021 0.000 1.217 192 Y HN 0.403 nan 8.280 nan 0.000 0.462 193 I N 1.632 122.298 120.570 0.160 0.000 2.533 193 I HA 0.240 3.521 4.170 -1.482 0.000 0.290 193 I C -0.502 175.666 176.117 0.084 0.000 1.056 193 I CA -0.679 60.689 61.300 0.114 0.000 1.057 193 I CB 1.666 39.722 38.000 0.094 0.000 1.240 193 I HN 0.563 nan 8.210 nan 0.000 0.423 194 N N 5.059 123.802 118.700 0.071 0.000 2.508 194 N HA 0.347 4.198 4.740 -1.482 0.000 0.264 194 N C -0.603 174.936 175.510 0.050 0.000 1.216 194 N CA -0.594 52.487 53.050 0.052 0.000 0.943 194 N CB 0.711 39.216 38.487 0.030 0.000 1.113 194 N HN 0.391 nan 8.380 nan 0.000 0.447 195 L N 2.720 123.975 121.223 0.053 0.000 2.506 195 L HA -0.047 3.403 4.340 -1.482 0.000 0.281 195 L C 1.780 178.643 176.870 -0.012 0.000 1.228 195 L CA -0.025 54.832 54.840 0.028 0.000 0.850 195 L CB 0.344 42.387 42.059 -0.027 0.000 1.110 195 L HN 0.634 nan 8.230 nan 0.000 0.496 196 I N 1.273 121.833 120.570 -0.017 0.000 2.163 196 I HA -0.224 3.057 4.170 -1.482 0.000 0.243 196 I C 0.890 176.970 176.117 -0.061 0.000 1.085 196 I CA 1.649 62.932 61.300 -0.029 0.000 1.347 196 I CB -0.201 37.787 38.000 -0.021 0.000 1.044 196 I HN 0.686 nan 8.210 nan 0.000 0.408 197 K N -0.942 119.393 120.400 -0.109 0.000 2.532 197 K HA 0.389 3.820 4.320 -1.482 0.000 0.265 197 K C -0.533 175.892 176.600 -0.292 0.000 0.948 197 K CA -0.747 55.445 56.287 -0.157 0.000 0.842 197 K CB 1.487 33.904 32.500 -0.138 0.000 1.392 197 K HN -0.279 nan 8.250 nan 0.000 0.436 198 T N -0.173 114.188 114.554 -0.322 0.000 2.900 198 T HA 0.382 3.843 4.350 -1.482 0.000 0.307 198 T C 1.104 175.331 174.700 -0.788 0.000 1.065 198 T CA 1.809 63.561 62.100 -0.580 0.000 1.105 198 T CB 0.010 68.689 68.868 -0.316 0.000 0.979 198 T HN 1.022 nan 8.240 nan 0.000 0.544 199 G N 1.612 109.434 108.800 -1.631 0.000 2.278 199 G HA2 -0.100 2.971 3.960 -1.482 0.000 0.210 199 G HA3 -0.100 2.971 3.960 -1.482 0.000 0.210 199 G C 0.018 174.399 174.900 -0.866 0.000 1.000 199 G CA 0.047 44.506 45.100 -1.069 0.000 0.635 199 G HN 1.260 nan 8.290 nan 0.000 0.495 200 V N 0.318 119.690 119.914 -0.903 0.000 2.851 200 V HA 0.686 3.916 4.120 -1.482 0.000 0.307 200 V C -1.129 174.871 176.094 -0.156 0.000 1.129 200 V CA -1.111 61.009 62.300 -0.300 0.000 0.932 200 V CB 1.385 33.142 31.823 -0.110 0.000 1.024 200 V HN 0.389 nan 8.190 nan 0.000 0.426 201 W N 5.476 126.929 121.300 0.255 0.000 1.606 201 W HA 0.498 4.267 4.660 -1.486 0.000 0.455 201 W C 0.435 177.048 176.519 0.155 0.000 0.711 201 W CA -0.009 57.503 57.345 0.278 0.000 1.876 201 W CB 0.178 29.830 29.460 0.320 0.000 1.776 201 W HN 0.593 nan 8.180 nan 0.000 0.229 202 Q N 3.121 123.074 119.800 0.254 0.000 2.305 202 Q HA 0.540 3.991 4.340 -1.482 0.000 0.271 202 Q C -0.661 175.401 176.000 0.103 0.000 1.046 202 Q CA -0.757 55.139 55.803 0.155 0.000 0.798 202 Q CB 1.821 30.616 28.738 0.094 0.000 1.286 202 Q HN 0.460 nan 8.270 nan 0.000 0.435 203 I N -0.600 120.023 120.570 0.088 0.000 2.957 203 I HA 0.574 3.855 4.170 -1.482 0.000 0.310 203 I C -0.615 175.522 176.117 0.034 0.000 1.063 203 I CA -1.290 60.044 61.300 0.057 0.000 1.033 203 I CB 1.949 39.986 38.000 0.062 0.000 1.230 203 I HN 0.503 nan 8.210 nan 0.000 0.447 204 Q N 2.923 122.735 119.800 0.019 0.000 2.337 204 Q HA 0.354 3.805 4.340 -1.482 0.000 0.270 204 Q C -0.863 175.123 176.000 -0.023 0.000 1.002 204 Q CA 0.450 56.253 55.803 0.000 0.000 0.888 204 Q CB 0.957 29.688 28.738 -0.012 0.000 1.222 204 Q HN 0.739 nan 8.270 nan 0.000 0.400 205 M N 3.554 123.130 119.600 -0.040 0.000 2.383 205 M HA 0.349 3.940 4.480 -1.482 0.000 0.325 205 M C -0.474 175.760 176.300 -0.110 0.000 1.092 205 M CA -0.112 55.139 55.300 -0.082 0.000 0.961 205 M CB 1.254 33.781 32.600 -0.122 0.000 1.672 205 M HN 0.613 nan 8.290 nan 0.000 0.438 206 K N 2.324 122.616 120.400 -0.180 0.000 2.358 206 K HA 0.448 3.878 4.320 -1.482 0.000 0.197 206 K C -0.006 176.523 176.600 -0.119 0.000 1.025 206 K CA 0.024 56.165 56.287 -0.244 0.000 1.104 206 K CB 0.976 33.093 32.500 -0.638 0.000 0.855 206 K HN 0.893 nan 8.250 nan 0.000 0.531 207 G N 0.124 108.880 108.800 -0.075 0.000 2.358 207 G HA2 0.192 3.262 3.960 -1.482 0.000 0.303 207 G HA3 0.192 3.262 3.960 -1.482 0.000 0.303 207 G C -1.883 172.926 174.900 -0.151 0.000 1.537 207 G CA -0.906 44.156 45.100 -0.063 0.000 0.928 207 G HN -0.124 nan 8.290 nan 0.000 0.656 208 V N 0.700 120.477 119.914 -0.229 0.000 2.531 208 V HA 0.745 3.975 4.120 -1.482 0.000 0.301 208 V C 0.107 176.032 176.094 -0.282 0.000 1.034 208 V CA -0.690 61.359 62.300 -0.417 0.000 0.865 208 V CB 1.719 33.146 31.823 -0.661 0.000 0.995 208 V HN 0.879 nan 8.190 nan 0.000 0.424 209 S N 3.146 118.665 115.700 -0.301 0.000 2.501 209 S HA 0.724 4.304 4.470 -1.482 0.000 0.301 209 S C -0.446 174.040 174.600 -0.191 0.000 1.096 209 S CA -0.587 57.500 58.200 -0.188 0.000 1.063 209 S CB 2.012 65.126 63.200 -0.142 0.000 1.042 209 S HN 0.459 nan 8.310 nan 0.000 0.494 210 V N 3.025 122.868 119.914 -0.118 0.000 2.398 210 V HA 0.694 3.925 4.120 -1.482 0.000 0.286 210 V C 1.089 177.155 176.094 -0.047 0.000 1.026 210 V CA 0.330 62.581 62.300 -0.081 0.000 0.868 210 V CB 0.426 32.214 31.823 -0.058 0.000 0.982 210 V HN 1.222 nan 8.190 nan 0.000 0.443 211 G N 5.063 113.848 108.800 -0.026 0.000 2.634 211 G HA2 -0.340 2.730 3.960 -1.482 0.000 0.309 211 G HA3 -0.340 2.730 3.960 -1.482 0.000 0.309 211 G C 1.113 175.993 174.900 -0.033 0.000 1.265 211 G CA 0.850 45.941 45.100 -0.016 0.000 0.998 211 G HN 1.485 nan 8.290 nan 0.000 0.551 212 S N -0.392 115.291 115.700 -0.029 0.000 2.558 212 S HA 0.443 4.023 4.470 -1.482 0.000 0.217 212 S C 0.931 175.507 174.600 -0.040 0.000 0.975 212 S CA 1.073 59.251 58.200 -0.035 0.000 0.912 212 S CB -0.110 63.074 63.200 -0.027 0.000 0.776 212 S HN 1.993 nan 8.310 nan 0.000 0.526 213 S N 1.179 116.856 115.700 -0.039 0.000 2.473 213 S HA 0.529 4.110 4.470 -1.482 0.000 0.307 213 S C -0.411 174.161 174.600 -0.047 0.000 1.094 213 S CA -0.699 57.479 58.200 -0.036 0.000 1.070 213 S CB 1.195 64.380 63.200 -0.024 0.000 1.019 213 S HN 0.149 nan 8.310 nan 0.000 0.480 214 T N 4.542 119.071 114.554 -0.041 0.000 2.784 214 T HA 0.130 3.591 4.350 -1.482 0.000 0.291 214 T C 0.841 175.521 174.700 -0.033 0.000 0.942 214 T CA -0.389 61.684 62.100 -0.045 0.000 1.161 214 T CB 0.137 68.991 68.868 -0.023 0.000 0.885 214 T HN 0.520 nan 8.240 nan 0.000 0.534 215 L N 2.859 124.056 121.223 -0.043 0.000 2.316 215 L HA 0.427 3.878 4.340 -1.482 0.000 0.207 215 L C 0.448 177.320 176.870 0.004 0.000 1.070 215 L CA 1.189 56.017 54.840 -0.020 0.000 0.820 215 L CB -0.173 41.871 42.059 -0.025 0.000 0.992 215 L HN 0.558 nan 8.230 nan 0.000 0.466 216 L N -2.625 118.599 121.223 0.002 0.000 2.327 216 L HA 0.285 3.736 4.340 -1.482 0.000 0.258 216 L C 0.679 177.575 176.870 0.044 0.000 1.024 216 L CA -0.720 54.158 54.840 0.062 0.000 0.825 216 L CB 2.472 44.626 42.059 0.159 0.000 1.386 216 L HN -0.035 nan 8.230 nan 0.000 0.417 217 c N 0.438 119.102 118.600 0.107 0.000 4.365 217 c HA -0.149 3.532 4.570 -1.482 0.000 0.299 217 c C 1.698 175.804 174.090 0.027 0.000 1.409 217 c CA 0.857 57.237 56.329 0.085 0.000 2.007 217 c CB -1.849 40.673 42.510 0.021 0.000 1.264 217 c HN 1.024 nan 8.230 nan 0.000 0.777 218 E N 0.049 120.267 120.200 0.030 0.000 2.110 218 E HA -0.151 3.310 4.350 -1.482 0.000 0.193 218 E C 1.367 177.973 176.600 0.011 0.000 0.988 218 E CA 1.677 58.086 56.400 0.015 0.000 0.804 218 E CB -0.068 29.642 29.700 0.017 0.000 0.745 218 E HN 0.773 nan 8.360 nan 0.000 0.458 219 D N -0.350 120.061 120.400 0.019 0.000 2.340 219 D HA 0.114 3.864 4.640 -1.482 0.000 0.220 219 D C 0.771 177.076 176.300 0.009 0.000 1.039 219 D CA 0.736 54.744 54.000 0.014 0.000 0.866 219 D CB 0.791 41.603 40.800 0.020 0.000 0.913 219 D HN 0.189 nan 8.370 nan 0.000 0.523 220 G N 0.181 108.987 108.800 0.009 0.000 2.587 220 G HA2 0.072 3.143 3.960 -1.482 0.000 0.686 220 G HA3 0.072 3.143 3.960 -1.482 0.000 0.686 220 G C -0.264 174.662 174.900 0.042 0.000 1.236 220 G CA -0.839 44.263 45.100 0.002 0.000 0.820 220 G HN 0.506 nan 8.290 nan 0.000 0.645 221 c N -0.586 118.044 118.600 0.049 0.000 3.272 221 c HA 0.867 4.548 4.570 -1.482 0.000 0.363 221 c C -0.396 173.756 174.090 0.103 0.000 1.514 221 c CA -1.325 55.075 56.329 0.119 0.000 1.185 221 c CB 0.814 43.468 42.510 0.239 0.000 1.716 221 c HN 1.178 nan 8.230 nan 0.000 0.440 222 L N 1.477 122.798 121.223 0.164 0.000 2.331 222 L HA 0.772 4.223 4.340 -1.482 0.000 0.275 222 L C 0.219 177.192 176.870 0.172 0.000 1.022 222 L CA -0.511 54.405 54.840 0.127 0.000 0.812 222 L CB 1.631 43.755 42.059 0.108 0.000 1.257 222 L HN 1.059 nan 8.230 nan 0.000 0.435 223 A N 3.105 125.983 122.820 0.098 0.000 2.340 223 A HA 0.597 4.027 4.320 -1.482 0.000 0.297 223 A C -1.049 176.585 177.584 0.083 0.000 1.195 223 A CA -0.454 51.629 52.037 0.077 0.000 0.769 223 A CB 1.176 20.144 19.000 -0.054 0.000 1.163 223 A HN 0.559 nan 8.150 nan 0.000 0.472 224 L N 3.791 125.083 121.223 0.114 0.000 2.331 224 L HA 0.542 3.992 4.340 -1.482 0.000 0.278 224 L C -0.533 176.407 176.870 0.117 0.000 1.106 224 L CA 0.186 55.109 54.840 0.139 0.000 0.824 224 L CB 1.311 43.455 42.059 0.141 0.000 1.142 224 L HN 0.388 nan 8.230 nan 0.000 0.443 225 V N 4.986 125.007 119.914 0.179 0.000 2.304 225 V HA 0.303 3.534 4.120 -1.482 0.000 0.269 225 V C -0.494 175.700 176.094 0.167 0.000 1.036 225 V CA -0.484 61.912 62.300 0.160 0.000 0.840 225 V CB 0.778 32.729 31.823 0.213 0.000 1.036 225 V HN 0.735 nan 8.190 nan 0.000 0.466 226 D N 3.546 123.994 120.400 0.081 0.000 2.464 226 D HA 0.190 3.940 4.640 -1.482 0.000 0.243 226 D C 1.384 177.664 176.300 -0.033 0.000 1.104 226 D CA -0.139 53.882 54.000 0.035 0.000 0.883 226 D CB 1.838 42.687 40.800 0.083 0.000 1.050 226 D HN 0.582 nan 8.370 nan 0.000 0.524 227 T N -0.172 114.254 114.554 -0.212 0.000 3.007 227 T HA 0.005 3.465 4.350 -1.482 0.000 0.270 227 T C 1.657 176.368 174.700 0.018 0.000 1.107 227 T CA 0.737 62.663 62.100 -0.289 0.000 1.118 227 T CB 0.067 68.332 68.868 -1.005 0.000 0.889 227 T HN 0.303 nan 8.240 nan 0.000 0.506 228 G N 0.557 109.363 108.800 0.010 0.000 2.939 228 G HA2 0.523 3.593 3.960 -1.482 0.000 0.210 228 G HA3 0.523 3.593 3.960 -1.482 0.000 0.210 228 G C 0.488 175.429 174.900 0.069 0.000 1.160 228 G CA 0.033 45.161 45.100 0.046 0.000 0.770 228 G HN 0.810 nan 8.290 nan 0.000 0.543 229 A N 0.131 122.999 122.820 0.081 0.000 2.310 229 A HA 0.630 4.061 4.320 -1.482 0.000 0.299 229 A C 1.370 178.973 177.584 0.032 0.000 1.147 229 A CA -0.040 52.043 52.037 0.076 0.000 0.818 229 A CB 1.046 20.108 19.000 0.104 0.000 1.096 229 A HN 0.100 nan 8.150 nan 0.000 0.495 230 S N 0.341 115.963 115.700 -0.130 0.000 2.414 230 S HA 0.063 3.644 4.470 -1.482 0.000 0.227 230 S C -0.019 174.373 174.600 -0.347 0.000 1.022 230 S CA 1.201 59.170 58.200 -0.384 0.000 0.958 230 S CB -0.305 62.302 63.200 -0.988 0.000 0.797 230 S HN 0.679 nan 8.310 nan 0.000 0.493 231 Y N -0.300 120.114 120.300 0.190 0.000 2.659 231 Y HA 0.569 4.224 4.550 -1.492 0.000 0.333 231 Y C 0.059 176.083 175.900 0.207 0.000 1.064 231 Y CA -1.897 56.341 58.100 0.229 0.000 1.141 231 Y CB 0.385 38.996 38.460 0.252 0.000 1.316 231 Y HN -0.103 nan 8.280 nan 0.000 0.509 232 I N 1.860 122.681 120.570 0.417 0.000 2.441 232 I HA 0.283 3.563 4.170 -1.482 0.000 0.287 232 I C -0.124 176.200 176.117 0.344 0.000 1.049 232 I CA 0.077 61.560 61.300 0.306 0.000 1.381 232 I CB 0.634 38.789 38.000 0.259 0.000 1.409 232 I HN 0.637 nan 8.210 nan 0.000 0.523 233 S N 4.280 120.151 115.700 0.285 0.000 2.568 233 S HA 0.928 4.509 4.470 -1.482 0.000 0.293 233 S C -0.429 174.183 174.600 0.020 0.000 1.089 233 S CA -0.689 57.621 58.200 0.184 0.000 0.945 233 S CB 2.183 65.479 63.200 0.160 0.000 1.077 233 S HN 0.788 nan 8.310 nan 0.000 0.485 234 G N 0.573 109.182 108.800 -0.318 0.000 2.798 234 G HA2 0.633 3.704 3.960 -1.482 0.000 0.286 234 G HA3 0.633 3.704 3.960 -1.482 0.000 0.286 234 G C -0.391 174.190 174.900 -0.531 0.000 1.389 234 G CA -0.485 44.056 45.100 -0.931 0.000 0.894 234 G HN 1.343 nan 8.290 nan 0.000 0.488 235 S N -0.839 114.536 115.700 -0.542 0.000 2.569 235 S HA 0.146 3.727 4.470 -1.482 0.000 0.274 235 S C 1.523 176.002 174.600 -0.202 0.000 1.353 235 S CA 0.816 58.855 58.200 -0.269 0.000 1.023 235 S CB 0.863 63.937 63.200 -0.211 0.000 0.876 235 S HN 0.593 nan 8.310 nan 0.000 0.540 236 T N 2.425 116.920 114.554 -0.099 0.000 2.653 236 T HA -0.198 3.262 4.350 -1.482 0.000 0.268 236 T C 2.242 176.911 174.700 -0.051 0.000 1.035 236 T CA 2.192 64.265 62.100 -0.044 0.000 1.154 236 T CB -0.978 67.882 68.868 -0.013 0.000 0.862 236 T HN 0.938 nan 8.240 nan 0.000 0.441 237 S N 1.341 117.004 115.700 -0.061 0.000 2.368 237 S HA -0.082 3.498 4.470 -1.482 0.000 0.224 237 S C 2.352 176.918 174.600 -0.057 0.000 1.029 237 S CA 1.296 59.470 58.200 -0.042 0.000 0.988 237 S CB -0.638 62.545 63.200 -0.028 0.000 0.838 237 S HN 0.387 nan 8.310 nan 0.000 0.462 238 S N 1.966 117.599 115.700 -0.112 0.000 2.368 238 S HA 0.038 3.619 4.470 -1.482 0.000 0.225 238 S C 1.827 176.358 174.600 -0.115 0.000 1.030 238 S CA 1.258 59.397 58.200 -0.102 0.000 0.999 238 S CB -0.450 62.587 63.200 -0.272 0.000 0.844 238 S HN 0.396 nan 8.310 nan 0.000 0.459 239 I N 1.888 122.334 120.570 -0.206 0.000 2.315 239 I HA -0.092 3.188 4.170 -1.482 0.000 0.248 239 I C 2.322 178.316 176.117 -0.205 0.000 1.117 239 I CA 1.162 62.338 61.300 -0.206 0.000 1.404 239 I CB -1.450 36.428 38.000 -0.203 0.000 1.071 239 I HN 0.365 nan 8.210 nan 0.000 0.419 240 E N 0.701 120.847 120.200 -0.091 0.000 2.085 240 E HA -0.282 3.178 4.350 -1.482 0.000 0.194 240 E C 2.147 178.720 176.600 -0.045 0.000 0.994 240 E CA 1.509 57.894 56.400 -0.025 0.000 0.801 240 E CB -0.033 29.687 29.700 0.034 0.000 0.743 240 E HN 0.301 nan 8.360 nan 0.000 0.453 241 K N 0.527 120.906 120.400 -0.035 0.000 2.025 241 K HA -0.148 3.282 4.320 -1.482 0.000 0.207 241 K C 2.025 178.607 176.600 -0.030 0.000 1.049 241 K CA 0.653 56.931 56.287 -0.015 0.000 0.933 241 K CB -0.215 32.291 32.500 0.011 0.000 0.714 241 K HN -0.001 nan 8.250 nan 0.000 0.438 242 L N 0.421 121.619 121.223 -0.042 0.000 2.012 242 L HA -0.153 3.298 4.340 -1.482 0.000 0.210 242 L C 1.879 178.684 176.870 -0.108 0.000 1.073 242 L CA 1.801 56.611 54.840 -0.051 0.000 0.748 242 L CB -0.349 41.703 42.059 -0.012 0.000 0.891 242 L HN 0.265 nan 8.230 nan 0.000 0.431 243 M N -1.070 118.410 119.600 -0.200 0.000 2.254 243 M HA -0.111 3.480 4.480 -1.482 0.000 0.265 243 M C 2.161 178.417 176.300 -0.074 0.000 1.066 243 M CA 1.100 56.261 55.300 -0.232 0.000 1.123 243 M CB -1.218 31.027 32.600 -0.590 0.000 1.388 243 M HN 0.346 nan 8.290 nan 0.000 0.425 244 E N 0.796 120.971 120.200 -0.042 0.000 2.058 244 E HA -0.150 3.310 4.350 -1.482 0.000 0.194 244 E C 1.922 178.522 176.600 -0.000 0.000 0.997 244 E CA 1.728 58.128 56.400 0.000 0.000 0.801 244 E CB 0.017 29.720 29.700 0.005 0.000 0.746 244 E HN 0.430 nan 8.360 nan 0.000 0.450 245 A N 0.608 123.421 122.820 -0.013 0.000 2.019 245 A HA -0.100 3.331 4.320 -1.482 0.000 0.219 245 A C 2.316 179.902 177.584 0.004 0.000 1.164 245 A CA 0.936 52.969 52.037 -0.006 0.000 0.644 245 A CB -0.414 18.577 19.000 -0.016 0.000 0.805 245 A HN 0.270 nan 8.150 nan 0.000 0.449 246 L N -1.662 119.562 121.223 0.002 0.000 2.446 246 L HA 0.184 3.635 4.340 -1.482 0.000 0.219 246 L C 1.696 178.594 176.870 0.046 0.000 1.116 246 L CA 0.532 55.394 54.840 0.036 0.000 0.844 246 L CB -0.300 41.785 42.059 0.044 0.000 0.970 246 L HN 0.551 nan 8.230 nan 0.000 0.457 247 G N 0.708 109.530 108.800 0.036 0.000 2.147 247 G HA2 -0.264 2.807 3.960 -1.482 0.000 0.244 247 G HA3 -0.264 2.807 3.960 -1.482 0.000 0.244 247 G C 0.334 175.273 174.900 0.064 0.000 1.005 247 G CA 0.140 45.267 45.100 0.045 0.000 0.713 247 G HN 0.501 nan 8.290 nan 0.000 0.515 248 A N -0.559 122.307 122.820 0.076 0.000 2.340 248 A HA 0.731 4.161 4.320 -1.482 0.000 0.268 248 A C 0.465 178.165 177.584 0.193 0.000 1.100 248 A CA 0.177 52.291 52.037 0.128 0.000 0.803 248 A CB 0.554 19.626 19.000 0.120 0.000 1.043 248 A HN 0.442 nan 8.150 nan 0.000 0.488 249 K N 1.209 121.716 120.400 0.178 0.000 2.159 249 K HA 0.345 3.776 4.320 -1.482 0.000 0.266 249 K C -0.274 176.343 176.600 0.029 0.000 0.975 249 K CA -0.472 55.880 56.287 0.109 0.000 0.865 249 K CB 1.771 34.294 32.500 0.039 0.000 1.087 249 K HN 0.651 nan 8.250 nan 0.000 0.446 250 K N 3.193 123.507 120.400 -0.144 0.000 2.276 250 K HA 0.173 3.603 4.320 -1.482 0.000 0.283 250 K C -0.273 176.114 176.600 -0.355 0.000 1.044 250 K CA -0.129 55.810 56.287 -0.579 0.000 0.944 250 K CB 0.634 32.807 32.500 -0.545 0.000 1.012 250 K HN 0.490 nan 8.250 nan 0.000 0.472 251 R N 2.239 122.509 120.500 -0.384 0.000 2.893 251 R HA 0.219 3.670 4.340 -1.482 0.000 0.223 251 R C 0.988 177.103 176.300 -0.308 0.000 1.433 251 R CA -0.822 55.129 56.100 -0.248 0.000 1.063 251 R CB 0.047 30.261 30.300 -0.144 0.000 1.758 251 R HN 0.460 nan 8.270 nan 0.000 0.524 252 L N -0.105 120.928 121.223 -0.317 0.000 2.313 252 L HA 0.098 3.549 4.340 -1.482 0.000 0.214 252 L C 0.454 176.843 176.870 -0.801 0.000 1.119 252 L CA 1.858 56.348 54.840 -0.584 0.000 0.809 252 L CB 0.185 41.817 42.059 -0.711 0.000 0.933 252 L HN 0.530 nan 8.230 nan 0.000 0.449 253 F N -1.259 118.659 119.950 -0.054 0.000 2.915 253 F HA 0.313 3.970 4.527 -1.450 0.000 0.347 253 F C -0.097 175.733 175.800 0.050 0.000 1.104 253 F CA -0.817 57.189 58.000 0.011 0.000 1.126 253 F CB 0.166 39.188 39.000 0.037 0.000 1.145 253 F HN 0.168 nan 8.300 nan 0.000 0.541 254 D N -2.076 118.348 120.400 0.040 0.000 2.768 254 D HA 0.257 4.008 4.640 -1.482 0.000 0.327 254 D C -1.441 174.717 176.300 -0.238 0.000 1.302 254 D CA -0.625 53.315 54.000 -0.100 0.000 0.897 254 D CB 1.093 41.890 40.800 -0.006 0.000 1.420 254 D HN -0.141 nan 8.370 nan 0.000 0.494 255 Y N -0.958 119.220 120.300 -0.203 0.000 2.509 255 Y HA 0.583 4.242 4.550 -1.484 0.000 0.341 255 Y C 0.195 176.064 175.900 -0.052 0.000 1.038 255 Y CA -0.817 57.219 58.100 -0.106 0.000 1.089 255 Y CB 2.307 40.705 38.460 -0.104 0.000 1.241 255 Y HN 0.481 nan 8.280 nan 0.000 0.468 256 V N 0.530 120.525 119.914 0.135 0.000 3.040 256 V HA 0.953 4.184 4.120 -1.482 0.000 0.312 256 V C -1.029 175.126 176.094 0.101 0.000 1.115 256 V CA -1.061 61.297 62.300 0.097 0.000 0.998 256 V CB 1.380 33.232 31.823 0.048 0.000 1.042 256 V HN 0.664 nan 8.190 nan 0.000 0.433 257 V N -0.460 119.503 119.914 0.081 0.000 3.001 257 V HA 0.657 3.887 4.120 -1.482 0.000 0.314 257 V C -0.166 175.954 176.094 0.043 0.000 1.099 257 V CA -1.245 61.094 62.300 0.065 0.000 0.989 257 V CB 1.683 33.548 31.823 0.069 0.000 1.040 257 V HN 0.982 nan 8.190 nan 0.000 0.434 258 K N 1.150 121.572 120.400 0.037 0.000 2.472 258 K HA 0.141 3.571 4.320 -1.482 0.000 0.280 258 K C 0.953 177.566 176.600 0.022 0.000 1.028 258 K CA 0.254 56.557 56.287 0.028 0.000 1.045 258 K CB 0.391 32.908 32.500 0.029 0.000 0.902 258 K HN 0.853 nan 8.250 nan 0.000 0.478 259 c N 2.690 121.295 118.600 0.009 0.000 2.403 259 c HA -0.166 3.514 4.570 -1.482 0.000 0.277 259 c C 2.327 176.420 174.090 0.005 0.000 1.248 259 c CA 1.244 57.559 56.329 -0.022 0.000 1.762 259 c CB -1.111 41.370 42.510 -0.049 0.000 2.014 259 c HN 0.956 nan 8.230 nan 0.000 0.486 260 N N 1.199 119.928 118.700 0.049 0.000 2.364 260 N HA -0.179 3.671 4.740 -1.482 0.000 0.183 260 N C 1.328 176.884 175.510 0.076 0.000 1.022 260 N CA 1.381 54.486 53.050 0.091 0.000 0.883 260 N CB -0.543 37.990 38.487 0.076 0.000 0.965 260 N HN 0.662 nan 8.380 nan 0.000 0.438 261 E N 0.076 120.305 120.200 0.049 0.000 2.442 261 E HA 0.092 3.553 4.350 -1.482 0.000 0.195 261 E C 1.871 178.491 176.600 0.033 0.000 1.030 261 E CA 0.326 56.751 56.400 0.042 0.000 0.869 261 E CB -0.132 29.591 29.700 0.039 0.000 0.857 261 E HN 0.495 nan 8.360 nan 0.000 0.505 262 G N 2.082 110.893 108.800 0.019 0.000 2.553 262 G HA2 -0.244 2.827 3.960 -1.482 0.000 0.218 262 G HA3 -0.244 2.827 3.960 -1.482 0.000 0.218 262 G C -0.833 174.052 174.900 -0.025 0.000 1.195 262 G CA 0.806 45.892 45.100 -0.023 0.000 0.779 262 G HN 0.299 nan 8.290 nan 0.000 0.577 263 P HA 0.009 nan 4.420 nan 0.000 0.228 263 P C 1.693 179.001 177.300 0.014 0.000 1.151 263 P CA 1.773 64.894 63.100 0.034 0.000 0.770 263 P CB -0.101 31.663 31.700 0.107 0.000 0.786 264 T N -4.913 109.653 114.554 0.020 0.000 3.069 264 T HA 0.189 3.650 4.350 -1.482 0.000 0.252 264 T C 0.640 175.357 174.700 0.028 0.000 1.053 264 T CA -0.182 61.932 62.100 0.022 0.000 0.964 264 T CB -0.588 68.297 68.868 0.027 0.000 1.005 264 T HN -0.067 nan 8.240 nan 0.000 0.532 265 L N 2.958 124.196 121.223 0.024 0.000 2.461 265 L HA 0.310 3.760 4.340 -1.482 0.000 0.272 265 L C -1.767 175.158 176.870 0.093 0.000 1.197 265 L CA -1.869 53.012 54.840 0.069 0.000 0.836 265 L CB 0.144 42.257 42.059 0.091 0.000 1.105 265 L HN 0.121 nan 8.230 nan 0.000 0.477 266 P HA 0.110 nan 4.420 nan 0.000 0.274 266 P C -1.068 176.336 177.300 0.174 0.000 1.237 266 P CA -0.606 62.557 63.100 0.106 0.000 0.793 266 P CB 0.552 32.292 31.700 0.066 0.000 0.977 267 D N 0.676 121.148 120.400 0.120 0.000 2.449 267 D HA 0.138 3.888 4.640 -1.482 0.000 0.236 267 D C 0.242 176.591 176.300 0.082 0.000 1.149 267 D CA 0.729 54.812 54.000 0.138 0.000 0.878 267 D CB 0.102 40.945 40.800 0.073 0.000 1.198 267 D HN 0.231 nan 8.370 nan 0.000 0.446 268 I N 1.089 121.704 120.570 0.075 0.000 2.406 268 I HA 0.209 3.489 4.170 -1.482 0.000 0.290 268 I C -0.161 175.863 176.117 -0.155 0.000 0.999 268 I CA -0.496 60.725 61.300 -0.132 0.000 1.124 268 I CB 1.638 39.481 38.000 -0.262 0.000 1.289 268 I HN 0.048 nan 8.210 nan 0.000 0.441 269 S N 5.346 120.855 115.700 -0.318 0.000 2.500 269 S HA 0.649 4.230 4.470 -1.482 0.000 0.301 269 S C -0.847 173.455 174.600 -0.498 0.000 1.092 269 S CA -0.491 57.577 58.200 -0.219 0.000 1.030 269 S CB 1.182 64.315 63.200 -0.111 0.000 1.031 269 S HN 0.267 nan 8.310 nan 0.000 0.483 270 F N 1.881 121.851 119.950 0.034 0.000 2.402 270 F HA 0.304 3.942 4.527 -1.481 0.000 0.355 270 F C 0.569 176.422 175.800 0.088 0.000 1.123 270 F CA -0.644 57.339 58.000 -0.029 0.000 1.021 270 F CB 0.880 39.842 39.000 -0.064 0.000 1.160 270 F HN 0.653 nan 8.300 nan 0.000 0.451 271 H N 5.236 124.329 119.070 0.039 0.000 2.846 271 H HA 0.573 4.239 4.556 -1.483 0.000 0.278 271 H C -1.210 174.162 175.328 0.073 0.000 1.117 271 H CA -0.460 55.614 56.048 0.044 0.000 1.406 271 H CB 0.464 30.211 29.762 -0.025 0.000 1.445 271 H HN 0.586 nan 8.280 nan 0.000 0.469 272 L N 5.725 127.198 121.223 0.416 0.000 2.406 272 L HA 0.345 3.795 4.340 -1.482 0.000 0.272 272 L C 0.954 178.015 176.870 0.318 0.000 0.980 272 L CA -0.148 54.840 54.840 0.247 0.000 0.831 272 L CB 1.878 44.009 42.059 0.120 0.000 1.253 272 L HN 1.047 nan 8.230 nan 0.000 0.406 273 G N 2.674 111.578 108.800 0.174 0.000 2.583 273 G HA2 -0.306 2.764 3.960 -1.482 0.000 0.292 273 G HA3 -0.306 2.764 3.960 -1.482 0.000 0.292 273 G C 0.711 175.733 174.900 0.204 0.000 1.203 273 G CA 0.221 45.424 45.100 0.171 0.000 0.987 273 G HN 0.986 nan 8.290 nan 0.000 0.554 274 G N 0.216 109.119 108.800 0.171 0.000 3.314 274 G HA2 0.481 3.552 3.960 -1.482 0.000 0.238 274 G HA3 0.481 3.552 3.960 -1.482 0.000 0.238 274 G C 0.393 175.294 174.900 0.001 0.000 1.184 274 G CA 1.309 46.477 45.100 0.113 0.000 0.806 274 G HN 0.745 nan 8.290 nan 0.000 0.536 275 K N 0.230 120.631 120.400 0.002 0.000 2.508 275 K HA 0.387 3.818 4.320 -1.482 0.000 0.260 275 K C -1.018 175.420 176.600 -0.270 0.000 0.949 275 K CA -0.727 55.397 56.287 -0.272 0.000 0.834 275 K CB 1.780 33.952 32.500 -0.546 0.000 1.365 275 K HN -0.105 nan 8.250 nan 0.000 0.437 276 E N 2.307 122.268 120.200 -0.399 0.000 2.197 276 E HA 0.158 3.618 4.350 -1.482 0.000 0.281 276 E C -1.174 175.176 176.600 -0.417 0.000 0.995 276 E CA -0.344 55.889 56.400 -0.278 0.000 0.808 276 E CB 1.019 30.577 29.700 -0.236 0.000 1.093 276 E HN 0.424 nan 8.360 nan 0.000 0.394 277 Y N 0.940 121.199 120.300 -0.068 0.000 2.417 277 Y HA 0.189 3.851 4.550 -1.481 0.000 0.336 277 Y C 0.359 176.384 175.900 0.208 0.000 0.961 277 Y CA -0.408 57.602 58.100 -0.149 0.000 1.215 277 Y CB 1.488 39.700 38.460 -0.413 0.000 1.120 277 Y HN 0.152 nan 8.280 nan 0.000 0.499 278 T N 5.563 120.329 114.554 0.354 0.000 2.767 278 T HA 0.532 3.992 4.350 -1.482 0.000 0.284 278 T C -0.280 174.620 174.700 0.334 0.000 0.973 278 T CA -0.635 61.633 62.100 0.280 0.000 0.996 278 T CB 0.408 69.359 68.868 0.138 0.000 0.927 278 T HN 0.358 nan 8.240 nan 0.000 0.456 279 L N 3.821 125.244 121.223 0.333 0.000 2.307 279 L HA 0.513 3.963 4.340 -1.482 0.000 0.284 279 L C 1.220 178.258 176.870 0.279 0.000 1.023 279 L CA -0.990 54.029 54.840 0.298 0.000 0.810 279 L CB 1.507 43.821 42.059 0.424 0.000 1.231 279 L HN 0.711 nan 8.230 nan 0.000 0.423 280 T N -1.989 112.665 114.554 0.166 0.000 2.862 280 T HA 0.134 3.594 4.350 -1.482 0.000 0.276 280 T C 1.346 176.031 174.700 -0.026 0.000 0.974 280 T CA -0.087 62.075 62.100 0.103 0.000 0.966 280 T CB 1.412 70.295 68.868 0.025 0.000 1.072 280 T HN 0.685 nan 8.240 nan 0.000 0.538 281 S N 0.662 116.244 115.700 -0.196 0.000 2.387 281 S HA -0.173 3.407 4.470 -1.482 0.000 0.230 281 S C 2.381 176.676 174.600 -0.508 0.000 1.035 281 S CA 1.032 58.862 58.200 -0.616 0.000 1.014 281 S CB -1.409 61.597 63.200 -0.323 0.000 0.836 281 S HN 1.110 nan 8.310 nan 0.000 0.466 282 A N 1.867 124.544 122.820 -0.239 0.000 2.070 282 A HA -0.094 3.337 4.320 -1.482 0.000 0.220 282 A C 1.821 179.300 177.584 -0.174 0.000 1.159 282 A CA 1.548 53.483 52.037 -0.169 0.000 0.656 282 A CB -0.554 18.395 19.000 -0.087 0.000 0.800 282 A HN 0.592 nan 8.150 nan 0.000 0.453 283 D N -2.080 118.236 120.400 -0.140 0.000 2.333 283 D HA 0.024 3.774 4.640 -1.482 0.000 0.208 283 D C 0.962 177.267 176.300 0.008 0.000 0.984 283 D CA 1.177 55.147 54.000 -0.051 0.000 0.873 283 D CB 0.054 40.880 40.800 0.043 0.000 0.935 283 D HN 0.851 nan 8.370 nan 0.000 0.521 284 Y N -1.699 118.560 120.300 -0.069 0.000 2.610 284 Y HA 0.399 4.058 4.550 -1.484 0.000 0.254 284 Y C -0.182 175.636 175.900 -0.137 0.000 1.110 284 Y CA -0.556 57.502 58.100 -0.070 0.000 1.238 284 Y CB 0.173 38.667 38.460 0.057 0.000 1.322 284 Y HN -0.363 nan 8.280 nan 0.000 0.547 285 V N 2.297 121.993 119.914 -0.363 0.000 2.435 285 V HA 0.243 3.474 4.120 -1.482 0.000 0.290 285 V C -0.775 175.168 176.094 -0.253 0.000 1.030 285 V CA -0.630 61.533 62.300 -0.228 0.000 0.881 285 V CB 0.902 32.576 31.823 -0.248 0.000 0.983 285 V HN 0.124 nan 8.190 nan 0.000 0.445 286 F N 3.149 123.106 119.950 0.010 0.000 2.509 286 F HA 0.273 3.911 4.527 -1.481 0.000 0.350 286 F C 0.976 176.732 175.800 -0.074 0.000 1.220 286 F CA -0.198 57.798 58.000 -0.006 0.000 1.151 286 F CB 0.437 39.459 39.000 0.037 0.000 1.379 286 F HN 0.469 nan 8.300 nan 0.000 0.610 287 Q N 2.661 122.454 119.800 -0.012 0.000 3.004 287 Q HA 0.054 3.504 4.340 -1.482 0.000 0.256 287 Q C 0.925 176.815 176.000 -0.183 0.000 1.387 287 Q CA 0.329 56.014 55.803 -0.198 0.000 0.962 287 Q CB -0.220 28.333 28.738 -0.308 0.000 1.676 287 Q HN 0.585 nan 8.270 nan 0.000 0.568 288 E N -0.371 119.774 120.200 -0.091 0.000 2.481 288 E HA 0.045 3.505 4.350 -1.482 0.000 0.195 288 E C 0.053 176.598 176.600 -0.092 0.000 1.047 288 E CA 0.197 56.564 56.400 -0.055 0.000 0.867 288 E CB 0.435 30.128 29.700 -0.013 0.000 0.858 288 E HN 0.343 nan 8.360 nan 0.000 0.513 289 S N -1.343 114.240 115.700 -0.195 0.000 2.611 289 S HA 0.283 3.864 4.470 -1.482 0.000 0.268 289 S C -1.440 172.947 174.600 -0.355 0.000 1.156 289 S CA -0.690 57.424 58.200 -0.143 0.000 0.817 289 S CB 0.442 63.617 63.200 -0.043 0.000 1.122 289 S HN 0.109 nan 8.310 nan 0.000 0.466 290 Y N 1.030 121.339 120.300 0.015 0.000 2.612 290 Y HA 0.433 4.095 4.550 -1.480 0.000 0.250 290 Y C 1.176 177.082 175.900 0.011 0.000 1.175 290 Y CA -0.161 57.946 58.100 0.010 0.000 1.205 290 Y CB 0.812 39.275 38.460 0.005 0.000 1.201 290 Y HN 0.530 nan 8.280 nan 0.000 0.532 291 S N 0.434 116.195 115.700 0.102 0.000 2.548 291 S HA 0.062 3.643 4.470 -1.482 0.000 0.277 291 S C 1.480 176.110 174.600 0.049 0.000 1.315 291 S CA 0.183 58.426 58.200 0.071 0.000 1.050 291 S CB 0.696 63.926 63.200 0.050 0.000 0.918 291 S HN 0.471 nan 8.310 nan 0.000 0.497 292 S N 3.826 119.554 115.700 0.047 0.000 2.507 292 S HA 0.012 3.592 4.470 -1.482 0.000 0.235 292 S C 1.048 175.663 174.600 0.026 0.000 0.988 292 S CA 0.634 58.855 58.200 0.035 0.000 0.944 292 S CB -0.255 62.964 63.200 0.033 0.000 0.762 292 S HN 0.721 nan 8.310 nan 0.000 0.526 293 K N 0.711 121.126 120.400 0.025 0.000 2.374 293 K HA 0.320 3.751 4.320 -1.482 0.000 0.196 293 K C 0.094 176.703 176.600 0.016 0.000 1.023 293 K CA 0.248 56.547 56.287 0.019 0.000 1.103 293 K CB 0.371 32.881 32.500 0.018 0.000 0.848 293 K HN 0.209 nan 8.250 nan 0.000 0.528 294 K N 0.504 120.913 120.400 0.015 0.000 2.385 294 K HA 0.439 3.869 4.320 -1.482 0.000 0.248 294 K C -0.714 175.892 176.600 0.010 0.000 0.955 294 K CA -0.682 55.611 56.287 0.010 0.000 0.816 294 K CB 2.117 34.620 32.500 0.005 0.000 1.250 294 K HN -0.083 nan 8.250 nan 0.000 0.434 295 L N 1.104 122.333 121.223 0.010 0.000 2.317 295 L HA 0.464 3.914 4.340 -1.482 0.000 0.281 295 L C -0.548 176.335 176.870 0.021 0.000 1.024 295 L CA -0.933 53.917 54.840 0.017 0.000 0.810 295 L CB 1.726 43.796 42.059 0.018 0.000 1.240 295 L HN 0.468 nan 8.230 nan 0.000 0.427 296 c N 1.388 120.006 118.600 0.031 0.000 2.351 296 c HA 0.502 4.183 4.570 -1.482 0.000 0.326 296 c C 0.670 174.819 174.090 0.099 0.000 1.272 296 c CA -0.445 55.915 56.329 0.050 0.000 1.650 296 c CB 1.518 44.036 42.510 0.014 0.000 2.257 296 c HN 0.731 nan 8.230 nan 0.000 0.505 297 T N 4.574 119.221 114.554 0.155 0.000 2.910 297 T HA 0.433 3.894 4.350 -1.482 0.000 0.293 297 T C -0.090 174.796 174.700 0.309 0.000 1.015 297 T CA -0.115 62.106 62.100 0.200 0.000 1.094 297 T CB 0.404 69.381 68.868 0.181 0.000 0.968 297 T HN 0.390 nan 8.240 nan 0.000 0.521 298 L N 1.692 123.049 121.223 0.224 0.000 2.343 298 L HA 0.560 4.011 4.340 -1.482 0.000 0.275 298 L C 0.972 177.989 176.870 0.246 0.000 1.056 298 L CA -1.084 53.895 54.840 0.232 0.000 0.804 298 L CB 1.058 43.236 42.059 0.198 0.000 1.203 298 L HN 0.719 nan 8.230 nan 0.000 0.440 299 A N 4.547 127.531 122.820 0.274 0.000 2.648 299 A HA 0.475 3.906 4.320 -1.482 0.000 0.269 299 A C 0.178 178.018 177.584 0.428 0.000 1.392 299 A CA 0.109 52.406 52.037 0.433 0.000 1.019 299 A CB -0.830 18.339 19.000 0.282 0.000 1.009 299 A HN 0.567 nan 8.150 nan 0.000 0.565 300 I N 0.091 120.811 120.570 0.251 0.000 2.534 300 I HA 0.374 3.654 4.170 -1.482 0.000 0.288 300 I C -0.612 175.554 176.117 0.082 0.000 1.077 300 I CA -0.420 61.015 61.300 0.226 0.000 1.051 300 I CB 1.757 39.824 38.000 0.111 0.000 1.234 300 I HN 0.313 nan 8.210 nan 0.000 0.425 301 H N 3.294 122.406 119.070 0.071 0.000 2.894 301 H HA 0.652 4.324 4.556 -1.473 0.000 0.368 301 H C -0.598 174.772 175.328 0.071 0.000 1.181 301 H CA -1.024 55.070 56.048 0.076 0.000 1.146 301 H CB 2.438 32.226 29.762 0.044 0.000 1.839 301 H HN 0.640 nan 8.280 nan 0.000 0.557 302 A N 1.832 124.779 122.820 0.210 0.000 2.331 302 A HA 0.498 3.928 4.320 -1.482 0.000 0.283 302 A C -0.209 177.437 177.584 0.104 0.000 1.142 302 A CA -0.276 51.819 52.037 0.097 0.000 0.812 302 A CB 0.227 19.286 19.000 0.100 0.000 1.074 302 A HN 0.662 nan 8.150 nan 0.000 0.497 303 M N 2.926 122.545 119.600 0.031 0.000 2.238 303 M HA 0.274 3.865 4.480 -1.482 0.000 0.278 303 M C -2.010 174.279 176.300 -0.017 0.000 1.040 303 M CA -0.407 54.913 55.300 0.033 0.000 0.969 303 M CB 1.719 34.360 32.600 0.068 0.000 1.694 303 M HN 0.609 nan 8.290 nan 0.000 0.472 304 D N 6.746 127.137 120.400 -0.014 0.000 2.441 304 D HA 0.340 4.090 4.640 -1.482 0.000 0.221 304 D C -0.375 175.917 176.300 -0.013 0.000 1.156 304 D CA 0.119 54.102 54.000 -0.027 0.000 0.896 304 D CB 0.849 41.634 40.800 -0.024 0.000 1.028 304 D HN 0.608 nan 8.370 nan 0.000 0.509 305 I N 4.088 124.654 120.570 -0.007 0.000 2.396 305 I HA 0.132 3.412 4.170 -1.482 0.000 0.289 305 I C -2.032 174.091 176.117 0.010 0.000 1.056 305 I CA -1.676 59.631 61.300 0.012 0.000 1.365 305 I CB 0.826 38.845 38.000 0.032 0.000 1.407 305 I HN -0.030 nan 8.210 nan 0.000 0.509 306 P HA 0.262 nan 4.420 nan 0.000 0.274 306 P C -2.501 174.810 177.300 0.019 0.000 1.237 306 P CA -1.488 61.618 63.100 0.011 0.000 0.793 306 P CB -0.132 31.573 31.700 0.008 0.000 0.977 307 P HA -0.029 nan 4.420 nan 0.000 0.267 307 P C -1.407 175.906 177.300 0.021 0.000 1.201 307 P CA -0.372 62.738 63.100 0.017 0.000 0.775 307 P CB -0.628 31.079 31.700 0.012 0.000 0.854 308 P HA -0.112 nan 4.420 nan 0.000 0.221 308 P C 1.472 178.782 177.300 0.017 0.000 1.155 308 P CA 1.359 64.467 63.100 0.013 0.000 0.812 308 P CB -0.284 31.420 31.700 0.007 0.000 0.801 309 T N -0.960 113.610 114.554 0.027 0.000 2.746 309 T HA 0.022 3.482 4.350 -1.482 0.000 0.267 309 T C 1.133 175.858 174.700 0.042 0.000 1.039 309 T CA 1.437 63.559 62.100 0.036 0.000 1.142 309 T CB -0.972 67.928 68.868 0.055 0.000 0.866 309 T HN 0.170 nan 8.240 nan 0.000 0.444 310 G N 1.028 109.851 108.800 0.038 0.000 2.535 310 G HA2 0.590 3.660 3.960 -1.482 0.000 0.303 310 G HA3 0.590 3.660 3.960 -1.482 0.000 0.303 310 G C -2.869 172.045 174.900 0.023 0.000 1.237 310 G CA -1.486 43.634 45.100 0.033 0.000 0.986 310 G HN 0.235 nan 8.290 nan 0.000 0.494 311 P HA 0.359 nan 4.420 nan 0.000 0.271 311 P C -0.266 177.055 177.300 0.035 0.000 1.218 311 P CA 0.123 63.229 63.100 0.011 0.000 0.780 311 P CB 1.492 33.191 31.700 -0.002 0.000 0.901 312 T N 1.332 115.904 114.554 0.030 0.000 2.886 312 T HA 0.414 3.875 4.350 -1.482 0.000 0.330 312 T C -1.635 173.119 174.700 0.089 0.000 1.488 312 T CA -0.610 61.551 62.100 0.103 0.000 1.054 312 T CB 0.145 69.080 68.868 0.111 0.000 1.348 312 T HN 0.093 nan 8.240 nan 0.000 0.489 313 W N 1.987 123.308 121.300 0.035 0.000 2.161 313 W HA 0.655 4.426 4.660 -1.480 0.000 0.344 313 W C 0.439 176.966 176.519 0.013 0.000 1.262 313 W CA -0.097 57.269 57.345 0.033 0.000 1.270 313 W CB 0.583 30.063 29.460 0.033 0.000 1.126 313 W HN 0.851 nan 8.180 nan 0.000 0.598 314 A N 2.507 125.480 122.820 0.254 0.000 2.359 314 A HA 0.730 4.161 4.320 -1.482 0.000 0.303 314 A C -1.512 176.124 177.584 0.087 0.000 1.066 314 A CA -0.822 51.302 52.037 0.146 0.000 0.730 314 A CB 0.669 19.748 19.000 0.133 0.000 1.211 314 A HN 0.619 nan 8.150 nan 0.000 0.439 315 L N 3.741 124.943 121.223 -0.036 0.000 2.272 315 L HA 0.528 3.979 4.340 -1.482 0.000 0.284 315 L C 0.971 177.849 176.870 0.013 0.000 1.045 315 L CA -0.303 54.437 54.840 -0.166 0.000 0.842 315 L CB 1.046 42.739 42.059 -0.611 0.000 1.224 315 L HN 0.894 nan 8.230 nan 0.000 0.430 316 G N 1.081 109.945 108.800 0.107 0.000 2.782 316 G HA2 0.457 3.527 3.960 -1.482 0.000 0.201 316 G HA3 0.457 3.527 3.960 -1.482 0.000 0.201 316 G C 0.980 175.995 174.900 0.191 0.000 1.374 316 G CA 0.242 45.425 45.100 0.138 0.000 1.039 316 G HN 0.566 nan 8.290 nan 0.000 0.576 317 A N -1.121 121.828 122.820 0.215 0.000 1.986 317 A HA -0.052 3.379 4.320 -1.482 0.000 0.220 317 A C 2.407 180.130 177.584 0.231 0.000 1.171 317 A CA 2.713 54.914 52.037 0.273 0.000 0.640 317 A CB -1.209 17.942 19.000 0.252 0.000 0.811 317 A HN 0.534 nan 8.150 nan 0.000 0.451 318 T N -1.177 113.522 114.554 0.242 0.000 2.699 318 T HA -0.186 3.274 4.350 -1.482 0.000 0.268 318 T C 1.572 176.389 174.700 0.195 0.000 1.036 318 T CA 1.774 64.013 62.100 0.231 0.000 1.147 318 T CB -0.350 68.699 68.868 0.302 0.000 0.862 318 T HN 0.542 nan 8.240 nan 0.000 0.446 319 F N 0.728 120.709 119.950 0.052 0.000 2.219 319 F HA 0.213 3.849 4.527 -1.484 0.000 0.294 319 F C 1.923 177.751 175.800 0.047 0.000 1.086 319 F CA 0.624 58.633 58.000 0.016 0.000 1.330 319 F CB -0.114 38.806 39.000 -0.133 0.000 1.047 319 F HN 0.033 nan 8.300 nan 0.000 0.495 320 I N 0.050 120.733 120.570 0.188 0.000 2.394 320 I HA -0.241 3.040 4.170 -1.482 0.000 0.251 320 I C 2.378 178.474 176.117 -0.034 0.000 1.136 320 I CA 0.899 62.225 61.300 0.044 0.000 1.425 320 I CB -0.471 37.445 38.000 -0.141 0.000 1.079 320 I HN 0.055 nan 8.210 nan 0.000 0.425 321 R N 0.827 121.338 120.500 0.018 0.000 2.103 321 R HA -0.245 3.205 4.340 -1.482 0.000 0.242 321 R C 2.296 178.619 176.300 0.038 0.000 1.142 321 R CA 1.701 57.825 56.100 0.040 0.000 0.960 321 R CB -0.254 30.060 30.300 0.023 0.000 0.858 321 R HN 0.312 nan 8.270 nan 0.000 0.439 322 K N -0.506 119.768 120.400 -0.210 0.000 2.137 322 K HA -0.005 3.425 4.320 -1.482 0.000 0.202 322 K C -0.400 175.754 176.600 -0.743 0.000 1.052 322 K CA 0.670 56.646 56.287 -0.519 0.000 0.961 322 K CB 0.364 32.313 32.500 -0.919 0.000 0.741 322 K HN -0.087 nan 8.250 nan 0.000 0.452 323 F N 0.852 120.710 119.950 -0.154 0.000 2.366 323 F HA 0.211 3.848 4.527 -1.484 0.000 0.366 323 F C -0.529 175.351 175.800 0.133 0.000 1.096 323 F CA -1.384 56.586 58.000 -0.051 0.000 1.060 323 F CB 0.362 39.154 39.000 -0.347 0.000 1.282 323 F HN -0.084 nan 8.300 nan 0.000 0.450 324 Y N 2.596 123.036 120.300 0.234 0.000 2.895 324 Y HA 0.119 3.781 4.550 -1.480 0.000 0.334 324 Y C 0.262 176.314 175.900 0.254 0.000 1.261 324 Y CA 0.714 58.953 58.100 0.231 0.000 1.560 324 Y CB 0.305 38.893 38.460 0.212 0.000 1.253 324 Y HN 0.569 nan 8.280 nan 0.000 0.582 325 T N 7.255 121.743 114.554 -0.111 0.000 2.841 325 T HA 0.231 3.692 4.350 -1.482 0.000 0.285 325 T C -1.173 173.262 174.700 -0.441 0.000 0.991 325 T CA -0.877 61.091 62.100 -0.219 0.000 0.966 325 T CB 1.144 69.829 68.868 -0.304 0.000 0.962 325 T HN 0.637 nan 8.240 nan 0.000 0.438 326 E N 2.683 122.487 120.200 -0.661 0.000 2.158 326 E HA 0.480 3.941 4.350 -1.482 0.000 0.271 326 E C -1.368 174.624 176.600 -1.014 0.000 0.911 326 E CA -0.724 55.244 56.400 -0.721 0.000 0.767 326 E CB 0.803 29.986 29.700 -0.862 0.000 1.120 326 E HN 0.435 nan 8.360 nan 0.000 0.405 327 F N 3.172 122.570 119.950 -0.919 0.000 2.361 327 F HA 0.216 3.855 4.527 -1.480 0.000 0.364 327 F C 0.104 175.381 175.800 -0.872 0.000 1.117 327 F CA -0.820 56.412 58.000 -1.280 0.000 1.071 327 F CB 1.236 38.804 39.000 -2.387 0.000 1.188 327 F HN 0.320 nan 8.300 nan 0.000 0.464 328 D N 3.476 123.782 120.400 -0.158 0.000 2.441 328 D HA 0.237 3.987 4.640 -1.482 0.000 0.231 328 D C 0.977 177.441 176.300 0.274 0.000 1.073 328 D CA -0.363 53.645 54.000 0.014 0.000 0.850 328 D CB 0.868 41.621 40.800 -0.079 0.000 1.062 328 D HN 0.317 nan 8.370 nan 0.000 0.524 329 R N 2.787 123.486 120.500 0.331 0.000 2.153 329 R HA -0.028 3.423 4.340 -1.482 0.000 0.218 329 R C 1.696 178.117 176.300 0.201 0.000 1.072 329 R CA 0.433 56.736 56.100 0.338 0.000 0.990 329 R CB -0.192 30.357 30.300 0.414 0.000 0.889 329 R HN 0.350 nan 8.270 nan 0.000 0.452 330 R N 1.452 122.040 120.500 0.147 0.000 2.083 330 R HA -0.086 3.365 4.340 -1.482 0.000 0.237 330 R C 0.734 177.063 176.300 0.048 0.000 1.137 330 R CA 2.037 58.184 56.100 0.078 0.000 0.951 330 R CB -0.335 29.992 30.300 0.045 0.000 0.851 330 R HN 0.270 nan 8.270 nan 0.000 0.434 331 N N -0.162 118.558 118.700 0.033 0.000 2.184 331 N HA 0.139 3.990 4.740 -1.482 0.000 0.206 331 N C -0.913 174.615 175.510 0.030 0.000 1.151 331 N CA -0.064 52.983 53.050 -0.005 0.000 0.878 331 N CB 0.497 38.930 38.487 -0.091 0.000 1.014 331 N HN 0.139 nan 8.380 nan 0.000 0.512 332 N N 1.610 120.371 118.700 0.101 0.000 2.667 332 N HA -0.180 3.671 4.740 -1.482 0.000 0.263 332 N C -0.977 174.610 175.510 0.128 0.000 1.038 332 N CA 1.060 54.188 53.050 0.129 0.000 0.749 332 N CB -0.644 37.873 38.487 0.051 0.000 0.892 332 N HN 0.539 nan 8.380 nan 0.000 0.546 333 R N -1.130 119.482 120.500 0.185 0.000 2.752 333 R HA 0.774 4.224 4.340 -1.482 0.000 0.271 333 R C -0.818 175.549 176.300 0.112 0.000 1.026 333 R CA -0.815 55.363 56.100 0.131 0.000 0.901 333 R CB 1.114 31.434 30.300 0.034 0.000 1.243 333 R HN 0.058 nan 8.270 nan 0.000 0.463 334 I N 0.560 121.107 120.570 -0.038 0.000 2.465 334 I HA 0.620 3.901 4.170 -1.482 0.000 0.291 334 I C -0.160 175.664 176.117 -0.488 0.000 1.014 334 I CA -0.990 60.055 61.300 -0.424 0.000 1.093 334 I CB 2.427 40.093 38.000 -0.557 0.000 1.267 334 I HN 0.873 nan 8.210 nan 0.000 0.431 335 G N 5.141 113.511 108.800 -0.717 0.000 2.452 335 G HA2 0.731 3.802 3.960 -1.482 0.000 0.324 335 G HA3 0.731 3.802 3.960 -1.482 0.000 0.324 335 G C -1.354 173.114 174.900 -0.720 0.000 1.214 335 G CA -0.243 44.339 45.100 -0.863 0.000 0.947 335 G HN 0.286 nan 8.290 nan 0.000 0.478 336 F N 0.616 120.543 119.950 -0.038 0.000 2.508 336 F HA 0.789 4.425 4.527 -1.484 0.000 0.325 336 F C 0.496 176.428 175.800 0.220 0.000 1.090 336 F CA -0.801 57.275 58.000 0.127 0.000 0.945 336 F CB 2.631 41.598 39.000 -0.055 0.000 1.156 336 F HN 0.685 nan 8.300 nan 0.000 0.463 337 A N 2.559 125.595 122.820 0.359 0.000 2.539 337 A HA 0.627 4.057 4.320 -1.482 0.000 0.296 337 A C -1.579 176.214 177.584 0.348 0.000 1.073 337 A CA -0.792 51.311 52.037 0.110 0.000 0.700 337 A CB 1.649 20.291 19.000 -0.597 0.000 1.296 337 A HN 0.782 nan 8.150 nan 0.000 0.405 338 L N 2.258 123.676 121.223 0.324 0.000 2.477 338 L HA 0.368 3.819 4.340 -1.482 0.000 0.272 338 L C 0.894 177.856 176.870 0.153 0.000 1.157 338 L CA 0.134 55.130 54.840 0.260 0.000 0.889 338 L CB 0.369 42.539 42.059 0.184 0.000 1.158 338 L HN 0.955 nan 8.230 nan 0.000 0.473 339 A N 7.193 130.084 122.820 0.118 0.000 2.483 339 A HA 0.253 3.683 4.320 -1.482 0.000 0.238 339 A C 0.260 177.810 177.584 -0.056 0.000 1.070 339 A CA -0.154 51.947 52.037 0.107 0.000 0.770 339 A CB 0.240 19.301 19.000 0.102 0.000 1.008 339 A HN 0.826 nan 8.150 nan 0.000 0.497 340 R N 1.048 121.483 120.500 -0.107 0.000 2.265 340 R HA 0.474 3.924 4.340 -1.482 0.000 0.319 340 R C -0.884 175.291 176.300 -0.207 0.000 1.006 340 R CA -0.266 55.761 56.100 -0.123 0.000 0.880 340 R CB 0.972 31.197 30.300 -0.125 0.000 1.077 340 R HN 0.934 nan 8.270 nan 0.000 0.454 341 H N 0.000 119.169 119.070 0.166 0.000 2.539 341 H HA 0.000 3.666 4.556 -1.483 0.000 0.296 341 H CA 0.000 56.175 56.048 0.211 0.000 1.023 341 H CB 0.000 29.874 29.762 0.187 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496