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 1npt_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASA DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.564 177.584 -0.033 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 1 V N 3.177 123.066 119.914 -0.042 0.000 2.530 1 V HA 0.400 4.520 4.120 0.000 0.000 0.282 1 V C -0.291 175.773 176.094 -0.050 0.000 1.048 1 V CA -0.270 62.003 62.300 -0.045 0.000 0.997 1 V CB 0.864 32.655 31.823 -0.054 0.000 0.987 1 V HN 0.427 nan 8.190 nan 0.000 0.477 2 K N 5.476 125.851 120.400 -0.042 0.000 2.312 2 K HA 0.483 4.803 4.320 0.000 0.000 0.287 2 K C -0.859 175.696 176.600 -0.076 0.000 1.062 2 K CA -0.285 55.978 56.287 -0.041 0.000 0.934 2 K CB 1.446 33.937 32.500 -0.014 0.000 1.027 2 K HN 0.566 nan 8.250 nan 0.000 0.478 3 V N 1.601 121.463 119.914 -0.086 0.000 2.769 3 V HA 0.577 4.697 4.120 0.000 0.000 0.312 3 V C 0.320 176.319 176.094 -0.157 0.000 1.061 3 V CA -0.899 61.315 62.300 -0.143 0.000 0.931 3 V CB 2.090 33.842 31.823 -0.118 0.000 1.010 3 V HN 0.932 nan 8.190 nan 0.000 0.433 4 G N 2.772 111.366 108.800 -0.342 0.000 2.495 4 G HA2 0.774 4.734 3.960 0.000 0.000 0.318 4 G HA3 0.774 4.734 3.960 0.000 0.000 0.318 4 G C -1.252 173.460 174.900 -0.314 0.000 1.257 4 G CA -0.577 44.280 45.100 -0.406 0.000 0.962 4 G HN 0.578 nan 8.290 nan 0.000 0.483 5 I N 1.535 122.094 120.570 -0.019 0.000 2.389 5 I HA 0.224 4.394 4.170 0.000 0.000 0.288 5 I C -0.718 175.530 176.117 0.218 0.000 0.999 5 I CA -0.889 60.468 61.300 0.094 0.000 1.129 5 I CB 2.136 40.290 38.000 0.256 0.000 1.288 5 I HN 0.314 nan 8.210 nan 0.000 0.444 6 N N 4.801 123.624 118.700 0.204 0.000 2.457 6 N HA 0.561 5.301 4.740 0.000 0.000 0.250 6 N C -0.173 175.519 175.510 0.302 0.000 0.982 6 N CA 0.106 53.355 53.050 0.331 0.000 0.941 6 N CB 1.187 39.924 38.487 0.417 0.000 1.120 6 N HN 0.847 nan 8.380 nan 0.000 0.505 7 G N 3.104 112.083 108.800 0.299 0.000 2.788 7 G HA2 -0.200 3.760 3.960 0.000 0.000 0.301 7 G HA3 -0.200 3.760 3.960 0.000 0.000 0.301 7 G C -0.632 174.452 174.900 0.306 0.000 1.000 7 G CA -0.799 44.458 45.100 0.261 0.000 1.267 7 G HN 0.489 nan 8.290 nan 0.000 0.578 8 F N 3.081 123.094 119.950 0.105 0.000 2.705 8 F HA 0.497 5.024 4.527 0.000 0.000 0.355 8 F C 1.200 177.042 175.800 0.070 0.000 1.172 8 F CA 0.030 58.077 58.000 0.080 0.000 1.332 8 F CB -0.209 38.821 39.000 0.049 0.000 1.621 8 F HN 0.529 nan 8.300 nan 0.000 0.605 9 G N 1.359 110.190 108.800 0.051 0.000 2.945 9 G HA2 0.145 4.106 3.960 0.000 0.000 0.156 9 G HA3 0.145 4.106 3.960 0.000 0.000 0.156 9 G C 1.131 175.998 174.900 -0.054 0.000 1.375 9 G CA -0.352 44.748 45.100 0.000 0.000 1.039 9 G HN 0.117 nan 8.290 nan 0.000 0.586 10 R N -0.587 119.919 120.500 0.009 0.000 2.080 10 R HA -0.030 4.310 4.340 0.000 0.000 0.236 10 R C 2.401 178.723 176.300 0.038 0.000 1.137 10 R CA 0.871 56.989 56.100 0.030 0.000 0.943 10 R CB -0.964 29.378 30.300 0.070 0.000 0.846 10 R HN 0.382 nan 8.270 nan 0.000 0.431 11 I N -0.179 120.430 120.570 0.066 0.000 2.286 11 I HA -0.061 4.109 4.170 0.000 0.000 0.245 11 I C 2.378 178.548 176.117 0.088 0.000 1.104 11 I CA 1.302 62.669 61.300 0.111 0.000 1.397 11 I CB -1.773 36.321 38.000 0.156 0.000 1.072 11 I HN 0.194 nan 8.210 nan 0.000 0.417 12 G N 1.200 110.042 108.800 0.069 0.000 2.459 12 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 12 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 12 G C 1.883 176.748 174.900 -0.057 0.000 1.183 12 G CA 0.432 45.596 45.100 0.106 0.000 0.776 12 G HN 0.310 nan 8.290 nan 0.000 0.552 13 R N 0.090 120.341 120.500 -0.415 0.000 2.092 13 R HA 0.012 4.352 4.340 0.000 0.000 0.231 13 R C 2.302 178.535 176.300 -0.111 0.000 1.119 13 R CA 0.991 56.739 56.100 -0.586 0.000 0.970 13 R CB -0.330 29.570 30.300 -0.668 0.000 0.864 13 R HN 0.289 nan 8.270 nan 0.000 0.440 14 N N 0.492 119.161 118.700 -0.051 0.000 2.331 14 N HA -0.087 4.653 4.740 0.000 0.000 0.180 14 N C 1.811 177.329 175.510 0.012 0.000 1.019 14 N CA 0.787 53.828 53.050 -0.015 0.000 0.881 14 N CB 0.111 38.590 38.487 -0.014 0.000 0.972 14 N HN 0.020 nan 8.380 nan 0.000 0.435 15 V N 0.891 120.835 119.914 0.050 0.000 2.427 15 V HA -0.186 3.934 4.120 0.000 0.000 0.248 15 V C 1.962 178.081 176.094 0.041 0.000 1.051 15 V CA 1.139 63.457 62.300 0.031 0.000 1.048 15 V CB -0.592 31.277 31.823 0.077 0.000 0.666 15 V HN 0.159 nan 8.190 nan 0.000 0.456 16 F N 1.070 121.032 119.950 0.021 0.000 2.171 16 F HA -0.160 4.367 4.527 0.000 0.000 0.300 16 F C 2.544 178.346 175.800 0.004 0.000 1.090 16 F CA 1.658 59.704 58.000 0.076 0.000 1.293 16 F CB -0.191 38.956 39.000 0.244 0.000 1.013 16 F HN -0.022 nan 8.300 nan 0.000 0.486 17 R N -0.006 120.583 120.500 0.148 0.000 2.073 17 R HA -0.124 4.216 4.340 0.000 0.000 0.234 17 R C 2.463 178.699 176.300 -0.107 0.000 1.134 17 R CA 1.256 57.382 56.100 0.044 0.000 0.952 17 R CB -0.923 29.398 30.300 0.034 0.000 0.850 17 R HN 0.377 nan 8.270 nan 0.000 0.433 18 A N 1.216 123.917 122.820 -0.198 0.000 1.933 18 A HA -0.099 4.222 4.320 0.000 0.000 0.218 18 A C 2.342 179.736 177.584 -0.317 0.000 1.175 18 A CA 1.651 53.433 52.037 -0.426 0.000 0.628 18 A CB -0.528 18.013 19.000 -0.765 0.000 0.814 18 A HN 0.404 nan 8.150 nan 0.000 0.444 19 A N -0.315 122.336 122.820 -0.281 0.000 1.969 19 A HA 0.013 4.333 4.320 0.000 0.000 0.218 19 A C 2.021 179.436 177.584 -0.281 0.000 1.169 19 A CA 1.269 53.141 52.037 -0.276 0.000 0.635 19 A CB -0.555 18.263 19.000 -0.303 0.000 0.810 19 A HN 0.474 nan 8.150 nan 0.000 0.445 20 L N -1.213 119.819 121.223 -0.318 0.000 2.353 20 L HA -0.147 4.193 4.340 0.000 0.000 0.220 20 L C 2.058 178.849 176.870 -0.133 0.000 1.133 20 L CA 1.254 55.951 54.840 -0.238 0.000 0.798 20 L CB -0.230 41.721 42.059 -0.181 0.000 0.922 20 L HN 0.378 nan 8.230 nan 0.000 0.445 21 K N -1.144 119.183 120.400 -0.122 0.000 2.361 21 K HA 0.055 4.376 4.320 0.000 0.000 0.194 21 K C 0.598 177.158 176.600 -0.065 0.000 1.032 21 K CA -0.113 56.133 56.287 -0.068 0.000 1.048 21 K CB 0.275 32.757 32.500 -0.031 0.000 0.842 21 K HN 0.040 nan 8.250 nan 0.000 0.526 22 N N 1.666 120.308 118.700 -0.097 0.000 2.469 22 N HA 0.105 4.845 4.740 0.000 0.000 0.253 22 N C -2.037 173.426 175.510 -0.078 0.000 0.970 22 N CA -1.975 51.028 53.050 -0.079 0.000 0.940 22 N CB 1.471 39.901 38.487 -0.094 0.000 1.128 22 N HN -0.122 nan 8.380 nan 0.000 0.503 23 P HA -0.033 nan 4.420 nan 0.000 0.226 23 P C 0.007 177.278 177.300 -0.049 0.000 1.153 23 P CA 0.893 63.963 63.100 -0.049 0.000 0.777 23 P CB 0.614 32.294 31.700 -0.034 0.000 0.794 24 D N -0.507 119.863 120.400 -0.050 0.000 2.348 24 D HA 0.062 4.703 4.640 0.000 0.000 0.211 24 D C 0.715 176.979 176.300 -0.060 0.000 0.998 24 D CA 0.549 54.520 54.000 -0.048 0.000 0.873 24 D CB 0.525 41.300 40.800 -0.041 0.000 0.925 24 D HN 0.217 nan 8.370 nan 0.000 0.524 25 I N 1.267 121.791 120.570 -0.077 0.000 2.389 25 I HA 0.227 4.398 4.170 0.000 0.000 0.288 25 I C 0.048 176.104 176.117 -0.103 0.000 0.999 25 I CA -0.586 60.659 61.300 -0.091 0.000 1.129 25 I CB 1.820 39.754 38.000 -0.110 0.000 1.288 25 I HN -0.187 nan 8.210 nan 0.000 0.444 26 E N 6.379 126.528 120.200 -0.085 0.000 2.141 26 E HA 0.404 4.754 4.350 0.000 0.000 0.259 26 E C -1.434 175.128 176.600 -0.063 0.000 0.883 26 E CA -0.514 55.840 56.400 -0.077 0.000 0.744 26 E CB 1.650 31.323 29.700 -0.046 0.000 1.150 26 E HN 0.362 nan 8.360 nan 0.000 0.420 27 V N 6.068 125.936 119.914 -0.077 0.000 2.405 27 V HA 0.022 4.142 4.120 0.000 0.000 0.264 27 V C 1.179 177.315 176.094 0.069 0.000 1.048 27 V CA 0.008 62.309 62.300 0.001 0.000 0.966 27 V CB 0.785 32.635 31.823 0.045 0.000 1.015 27 V HN 0.726 nan 8.190 nan 0.000 0.477 28 V N 2.045 121.998 119.914 0.064 0.000 3.644 28 V HA 0.740 4.860 4.120 0.000 0.000 0.267 28 V C 0.642 176.799 176.094 0.105 0.000 1.277 28 V CA 0.686 63.035 62.300 0.081 0.000 1.096 28 V CB -0.012 31.850 31.823 0.066 0.000 0.828 28 V HN 0.869 nan 8.190 nan 0.000 0.446 29 A N 0.294 123.192 122.820 0.131 0.000 2.605 29 A HA 0.812 5.132 4.320 0.000 0.000 0.294 29 A C -0.946 176.722 177.584 0.140 0.000 1.062 29 A CA 0.052 52.177 52.037 0.146 0.000 0.682 29 A CB 1.923 21.080 19.000 0.262 0.000 1.278 29 A HN 1.417 nan 8.150 nan 0.000 0.410 30 V N -0.621 119.300 119.914 0.012 0.000 2.962 30 V HA 0.949 5.069 4.120 0.000 0.000 0.313 30 V C -0.869 175.228 176.094 0.005 0.000 1.099 30 V CA -0.864 61.395 62.300 -0.068 0.000 0.971 30 V CB 1.941 33.374 31.823 -0.651 0.000 1.028 30 V HN 1.173 nan 8.190 nan 0.000 0.430 31 N N 1.474 120.243 118.700 0.115 0.000 2.225 31 N HA 0.659 5.399 4.740 0.000 0.000 0.298 31 N C -1.155 174.445 175.510 0.150 0.000 1.076 31 N CA -0.331 52.787 53.050 0.114 0.000 0.792 31 N CB 2.544 41.129 38.487 0.163 0.000 1.498 31 N HN 1.095 nan 8.380 nan 0.000 0.474 32 D N 1.500 121.970 120.400 0.116 0.000 3.309 32 D HA 0.330 4.970 4.640 0.000 0.000 0.335 32 D C -0.755 175.606 176.300 0.103 0.000 1.393 32 D CA -0.259 53.826 54.000 0.142 0.000 0.963 32 D CB 0.730 41.629 40.800 0.166 0.000 1.431 32 D HN 0.435 nan 8.370 nan 0.000 0.583 33 L N 0.957 122.237 121.223 0.095 0.000 3.202 33 L HA 0.287 4.627 4.340 0.000 0.000 0.278 33 L C 0.411 177.315 176.870 0.057 0.000 1.268 33 L CA 0.078 54.960 54.840 0.070 0.000 1.034 33 L CB 1.255 43.355 42.059 0.068 0.000 1.407 33 L HN 0.173 nan 8.230 nan 0.000 0.581 37 A N 0.795 123.626 122.820 0.018 0.000 1.908 37 A HA -0.217 4.103 4.320 0.000 0.000 0.218 37 A C 1.600 179.208 177.584 0.039 0.000 1.181 37 A CA 2.053 54.099 52.037 0.015 0.000 0.627 37 A CB -1.270 17.730 19.000 -0.001 0.000 0.818 37 A HN 0.660 nan 8.150 nan 0.000 0.445 38 N N -0.780 117.945 118.700 0.042 0.000 2.069 38 N HA -0.141 4.600 4.740 0.000 0.000 0.191 38 N C 1.678 177.246 175.510 0.097 0.000 1.031 38 N CA 1.850 54.935 53.050 0.059 0.000 0.852 38 N CB -0.305 38.205 38.487 0.037 0.000 1.018 38 N HN 0.487 nan 8.380 nan 0.000 0.423 39 T N 1.516 116.123 114.554 0.088 0.000 2.737 39 T HA -0.034 4.316 4.350 0.000 0.000 0.265 39 T C 1.998 176.795 174.700 0.161 0.000 1.038 39 T CA 0.720 62.894 62.100 0.123 0.000 1.144 39 T CB -0.265 68.657 68.868 0.090 0.000 0.866 39 T HN 0.148 nan 8.240 nan 0.000 0.434 40 L N 0.758 122.065 121.223 0.140 0.000 2.083 40 L HA -0.082 4.259 4.340 0.000 0.000 0.209 40 L C 3.063 180.032 176.870 0.165 0.000 1.083 40 L CA 1.190 56.143 54.840 0.189 0.000 0.752 40 L CB -0.723 41.442 42.059 0.177 0.000 0.899 40 L HN 0.262 nan 8.230 nan 0.000 0.433 41 A N -0.592 122.298 122.820 0.116 0.000 1.898 41 A HA -0.279 4.041 4.320 0.000 0.000 0.216 41 A C 2.101 179.745 177.584 0.100 0.000 1.181 41 A CA 1.801 53.887 52.037 0.082 0.000 0.620 41 A CB -0.755 18.286 19.000 0.068 0.000 0.819 41 A HN 0.480 nan 8.150 nan 0.000 0.442 42 H N -0.087 119.031 119.070 0.080 0.000 2.353 42 H HA 0.026 4.582 4.556 0.000 0.000 0.300 42 H C 1.728 177.141 175.328 0.141 0.000 1.090 42 H CA 1.900 58.029 56.048 0.134 0.000 1.327 42 H CB -0.221 29.623 29.762 0.135 0.000 1.383 42 H HN 0.358 nan 8.280 nan 0.000 0.508 43 L N -0.565 120.710 121.223 0.086 0.000 2.141 43 L HA -0.118 4.222 4.340 0.000 0.000 0.209 43 L C 2.299 179.138 176.870 -0.051 0.000 1.094 43 L CA 0.731 55.583 54.840 0.020 0.000 0.763 43 L CB -0.296 41.801 42.059 0.063 0.000 0.908 43 L HN 0.302 nan 8.230 nan 0.000 0.437 44 L N 0.035 121.229 121.223 -0.048 0.000 2.156 44 L HA -0.168 4.172 4.340 0.000 0.000 0.208 44 L C 2.470 179.264 176.870 -0.127 0.000 1.095 44 L CA 1.685 56.469 54.840 -0.093 0.000 0.770 44 L CB -0.455 41.574 42.059 -0.051 0.000 0.914 44 L HN 0.105 nan 8.230 nan 0.000 0.439 45 K N -1.476 118.803 120.400 -0.202 0.000 2.076 45 K HA -0.102 4.218 4.320 0.000 0.000 0.204 45 K C -0.403 175.843 176.600 -0.591 0.000 1.051 45 K CA 0.826 56.861 56.287 -0.420 0.000 0.949 45 K CB 0.022 32.187 32.500 -0.559 0.000 0.726 45 K HN 0.239 nan 8.250 nan 0.000 0.443 46 Y N 1.065 121.257 120.300 -0.180 0.000 2.345 46 Y HA 0.252 4.803 4.550 0.000 0.000 0.331 46 Y C -0.789 175.049 175.900 -0.103 0.000 0.959 46 Y CA -1.343 56.666 58.100 -0.152 0.000 1.204 46 Y CB 1.322 39.638 38.460 -0.240 0.000 1.135 46 Y HN -0.037 nan 8.280 nan 0.000 0.477 47 D N 1.572 122.016 120.400 0.074 0.000 2.303 47 D HA 0.176 4.816 4.640 0.000 0.000 0.236 47 D C 0.272 176.600 176.300 0.046 0.000 1.068 47 D CA -0.050 53.985 54.000 0.058 0.000 0.830 47 D CB 1.770 42.619 40.800 0.081 0.000 1.109 47 D HN 0.530 nan 8.370 nan 0.000 0.496 48 S N 1.912 117.629 115.700 0.028 0.000 2.469 48 S HA -0.076 4.394 4.470 0.000 0.000 0.238 48 S C 1.752 176.325 174.600 -0.046 0.000 0.998 48 S CA 0.411 58.615 58.200 0.007 0.000 0.957 48 S CB 0.409 63.620 63.200 0.019 0.000 0.764 48 S HN 0.462 nan 8.310 nan 0.000 0.514 49 V N -0.039 119.809 119.914 -0.110 0.000 2.788 49 V HA 0.096 4.217 4.120 0.000 0.000 0.241 49 V C 1.269 177.114 176.094 -0.415 0.000 1.083 49 V CA 0.683 62.805 62.300 -0.297 0.000 1.103 49 V CB -0.254 31.298 31.823 -0.451 0.000 0.800 49 V HN 0.478 nan 8.190 nan 0.000 0.476 50 H N 0.233 119.308 119.070 0.008 0.000 2.594 50 H HA 0.476 5.032 4.556 0.000 0.000 0.279 50 H C 1.205 176.538 175.328 0.009 0.000 1.042 50 H CA 0.806 56.858 56.048 0.007 0.000 1.177 50 H CB 0.520 30.291 29.762 0.013 0.000 1.524 50 H HN 0.465 nan 8.280 nan 0.000 0.537 51 G N 1.805 110.651 108.800 0.076 0.000 2.782 51 G HA2 -0.283 3.678 3.960 0.000 0.000 0.228 51 G HA3 -0.283 3.678 3.960 0.000 0.000 0.228 51 G C -0.158 174.779 174.900 0.061 0.000 1.372 51 G CA -0.376 44.764 45.100 0.067 0.000 0.862 51 G HN 0.463 nan 8.290 nan 0.000 0.547 52 R N -0.448 120.081 120.500 0.048 0.000 2.522 52 R HA 0.306 4.646 4.340 0.000 0.000 0.284 52 R C 0.513 176.786 176.300 -0.044 0.000 1.032 52 R CA -0.557 55.526 56.100 -0.029 0.000 1.049 52 R CB 0.231 30.524 30.300 -0.012 0.000 0.956 52 R HN 0.852 nan 8.270 nan 0.000 0.422 53 L N 3.889 125.058 121.223 -0.091 0.000 2.455 53 L HA 0.033 4.373 4.340 0.000 0.000 0.272 53 L C -0.301 176.548 176.870 -0.035 0.000 1.174 53 L CA 0.572 55.388 54.840 -0.040 0.000 0.869 53 L CB 0.770 42.807 42.059 -0.035 0.000 1.130 53 L HN 0.623 nan 8.230 nan 0.000 0.474 54 D N 4.627 125.026 120.400 -0.002 0.000 2.558 54 D HA 0.575 5.215 4.640 0.000 0.000 0.221 54 D C -0.631 175.676 176.300 0.010 0.000 1.143 54 D CA 0.572 54.572 54.000 0.001 0.000 1.010 54 D CB -0.052 40.754 40.800 0.009 0.000 1.068 54 D HN 0.794 nan 8.370 nan 0.000 0.511 55 A N 2.409 125.232 122.820 0.004 0.000 2.586 55 A HA 0.430 4.750 4.320 0.000 0.000 0.291 55 A C -1.008 176.581 177.584 0.008 0.000 1.062 55 A CA -0.903 51.147 52.037 0.021 0.000 0.666 55 A CB 0.836 19.871 19.000 0.058 0.000 1.281 55 A HN 0.296 nan 8.150 nan 0.000 0.421 56 E N 0.384 120.596 120.200 0.020 0.000 2.229 56 E HA 0.534 4.884 4.350 0.000 0.000 0.283 56 E C -1.251 175.361 176.600 0.019 0.000 1.030 56 E CA -0.250 56.158 56.400 0.014 0.000 0.836 56 E CB 0.952 30.664 29.700 0.020 0.000 1.068 56 E HN 0.449 nan 8.360 nan 0.000 0.401 57 V N 4.129 124.043 119.914 0.001 0.000 2.531 57 V HA 0.462 4.582 4.120 0.000 0.000 0.301 57 V C -0.242 175.859 176.094 0.012 0.000 1.034 57 V CA -0.521 61.781 62.300 0.003 0.000 0.865 57 V CB 1.407 33.212 31.823 -0.030 0.000 0.995 57 V HN 0.805 nan 8.190 nan 0.000 0.424 58 S N 3.566 119.279 115.700 0.021 0.000 2.776 58 S HA 0.884 5.354 4.470 0.000 0.000 0.292 58 S C -1.212 173.403 174.600 0.024 0.000 1.187 58 S CA -0.803 57.413 58.200 0.028 0.000 0.834 58 S CB 2.112 65.329 63.200 0.027 0.000 1.199 58 S HN 0.438 nan 8.310 nan 0.000 0.514 59 V N 1.422 121.351 119.914 0.026 0.000 2.823 59 V HA 0.636 4.756 4.120 0.000 0.000 0.312 59 V C -0.697 175.406 176.094 0.016 0.000 1.072 59 V CA -0.705 61.606 62.300 0.019 0.000 0.937 59 V CB 1.693 33.530 31.823 0.023 0.000 1.013 59 V HN 1.002 nan 8.190 nan 0.000 0.430 60 N N 2.425 121.131 118.700 0.011 0.000 2.640 60 N HA 0.460 5.200 4.740 0.000 0.000 0.262 60 N C 0.403 175.917 175.510 0.005 0.000 1.174 60 N CA 0.561 53.616 53.050 0.010 0.000 0.791 60 N CB 1.259 39.752 38.487 0.011 0.000 1.279 60 N HN 1.050 nan 8.380 nan 0.000 0.535 61 G N 3.238 112.042 108.800 0.005 0.000 2.565 61 G HA2 -0.342 3.618 3.960 0.000 0.000 0.295 61 G HA3 -0.342 3.618 3.960 0.000 0.000 0.295 61 G C -0.007 174.893 174.900 -0.002 0.000 1.165 61 G CA -0.066 45.035 45.100 0.002 0.000 0.977 61 G HN 0.624 nan 8.290 nan 0.000 0.546 62 N N 3.105 121.802 118.700 -0.006 0.000 2.558 62 N HA 0.234 4.974 4.740 0.000 0.000 0.281 62 N C -0.358 175.142 175.510 -0.018 0.000 1.219 62 N CA 0.101 53.143 53.050 -0.013 0.000 0.942 62 N CB -0.248 38.230 38.487 -0.016 0.000 1.241 62 N HN 0.459 nan 8.380 nan 0.000 0.511 63 N N 0.361 119.053 118.700 -0.014 0.000 2.277 63 N HA 0.394 5.134 4.740 0.000 0.000 0.286 63 N C -0.697 174.802 175.510 -0.019 0.000 1.140 63 N CA -0.439 52.600 53.050 -0.017 0.000 0.799 63 N CB 2.355 40.841 38.487 -0.003 0.000 1.596 63 N HN -0.027 nan 8.380 nan 0.000 0.473 64 L N 0.963 122.165 121.223 -0.034 0.000 2.360 64 L HA 0.595 4.935 4.340 0.000 0.000 0.271 64 L C -0.251 176.621 176.870 0.003 0.000 1.057 64 L CA -0.937 53.883 54.840 -0.033 0.000 0.803 64 L CB 1.513 43.514 42.059 -0.097 0.000 1.207 64 L HN 0.133 nan 8.230 nan 0.000 0.445 65 V N 3.217 123.141 119.914 0.017 0.000 2.380 65 V HA 0.311 4.431 4.120 0.000 0.000 0.286 65 V C -0.306 175.820 176.094 0.053 0.000 1.015 65 V CA -0.554 61.768 62.300 0.037 0.000 0.834 65 V CB 1.759 33.599 31.823 0.029 0.000 1.009 65 V HN 0.403 nan 8.190 nan 0.000 0.428 66 V N 4.955 124.925 119.914 0.093 0.000 2.350 66 V HA 0.470 4.590 4.120 0.000 0.000 0.285 66 V C 0.391 176.544 176.094 0.098 0.000 1.014 66 V CA -0.759 61.615 62.300 0.123 0.000 0.831 66 V CB 1.227 33.207 31.823 0.262 0.000 1.000 66 V HN 0.968 nan 8.190 nan 0.000 0.433 67 N N 4.356 123.096 118.700 0.066 0.000 2.725 67 N HA -0.218 4.522 4.740 0.000 0.000 0.251 67 N C 1.269 176.802 175.510 0.039 0.000 1.031 67 N CA 1.477 54.555 53.050 0.046 0.000 0.720 67 N CB -1.060 37.452 38.487 0.043 0.000 0.930 67 N HN 1.472 nan 8.380 nan 0.000 0.543 68 G N -1.683 107.140 108.800 0.038 0.000 2.245 68 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 68 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 68 G C 0.110 175.031 174.900 0.036 0.000 0.985 68 G CA 0.909 46.027 45.100 0.031 0.000 0.625 68 G HN 0.407 nan 8.290 nan 0.000 0.536 69 K N 1.101 121.529 120.400 0.048 0.000 2.249 69 K HA 0.479 4.799 4.320 0.000 0.000 0.280 69 K C 0.006 176.643 176.600 0.062 0.000 1.033 69 K CA -0.473 55.846 56.287 0.053 0.000 0.946 69 K CB 1.607 34.145 32.500 0.063 0.000 1.005 69 K HN 0.338 nan 8.250 nan 0.000 0.469 70 E N 2.441 122.671 120.200 0.049 0.000 2.200 70 E HA 0.216 4.567 4.350 0.000 0.000 0.283 70 E C -0.702 175.930 176.600 0.054 0.000 1.015 70 E CA -0.348 56.078 56.400 0.043 0.000 0.819 70 E CB 0.496 30.213 29.700 0.030 0.000 1.081 70 E HN 0.271 nan 8.360 nan 0.000 0.397 71 I N 6.039 126.637 120.570 0.047 0.000 2.382 71 I HA 0.278 4.448 4.170 0.000 0.000 0.285 71 I C 0.098 176.212 176.117 -0.004 0.000 1.007 71 I CA -0.723 60.604 61.300 0.046 0.000 1.142 71 I CB 0.800 38.831 38.000 0.052 0.000 1.289 71 I HN 0.574 nan 8.210 nan 0.000 0.453 72 I N 6.086 126.664 120.570 0.012 0.000 2.710 72 I HA 0.045 4.215 4.170 0.000 0.000 0.286 72 I C 0.117 176.211 176.117 -0.038 0.000 1.181 72 I CA 0.108 61.407 61.300 -0.003 0.000 1.430 72 I CB 0.665 38.678 38.000 0.022 0.000 1.367 72 I HN 0.182 nan 8.210 nan 0.000 0.577 73 V N 7.443 127.326 119.914 -0.052 0.000 2.384 73 V HA 0.345 4.465 4.120 0.000 0.000 0.287 73 V C 0.045 176.107 176.094 -0.053 0.000 1.020 73 V CA -0.731 61.525 62.300 -0.074 0.000 0.850 73 V CB 1.435 33.212 31.823 -0.077 0.000 0.987 73 V HN 0.671 nan 8.190 nan 0.000 0.436 74 K N 2.769 123.137 120.400 -0.052 0.000 2.238 74 K HA 0.888 5.209 4.320 0.000 0.000 0.239 74 K C -0.200 176.384 176.600 -0.026 0.000 0.987 74 K CA -0.659 55.593 56.287 -0.058 0.000 0.857 74 K CB 2.227 34.659 32.500 -0.113 0.000 1.154 74 K HN 0.675 nan 8.250 nan 0.000 0.439 75 A N 1.901 124.707 122.820 -0.024 0.000 3.234 75 A HA 0.160 4.480 4.320 0.000 0.000 0.247 75 A C -0.979 176.606 177.584 0.003 0.000 0.938 75 A CA -0.497 51.543 52.037 0.005 0.000 1.039 75 A CB 0.296 19.301 19.000 0.008 0.000 1.197 75 A HN 0.499 nan 8.150 nan 0.000 0.498 76 E N 0.664 120.859 120.200 -0.007 0.000 2.109 76 E HA 0.190 4.540 4.350 0.000 0.000 0.278 76 E C 0.735 177.357 176.600 0.037 0.000 0.954 76 E CA -0.449 55.943 56.400 -0.014 0.000 0.779 76 E CB 1.646 31.302 29.700 -0.073 0.000 1.093 76 E HN 0.595 nan 8.360 nan 0.000 0.401 77 R N 2.069 122.600 120.500 0.052 0.000 2.115 77 R HA -0.108 4.232 4.340 0.000 0.000 0.230 77 R C 0.259 176.635 176.300 0.127 0.000 1.111 77 R CA 0.905 57.069 56.100 0.108 0.000 0.976 77 R CB 0.342 30.694 30.300 0.086 0.000 0.870 77 R HN 0.279 nan 8.270 nan 0.000 0.445 78 D N -0.133 120.284 120.400 0.029 0.000 2.359 78 D HA 0.133 4.773 4.640 0.000 0.000 0.230 78 D C -1.937 174.278 176.300 -0.142 0.000 1.118 78 D CA -2.633 51.336 54.000 -0.052 0.000 0.844 78 D CB 1.864 42.633 40.800 -0.052 0.000 1.059 78 D HN -0.077 nan 8.370 nan 0.000 0.493 79 P HA -0.134 nan 4.420 nan 0.000 0.218 79 P C 0.876 178.021 177.300 -0.259 0.000 1.146 79 P CA 0.931 63.827 63.100 -0.339 0.000 0.813 79 P CB 0.344 31.557 31.700 -0.812 0.000 0.778 80 E N -0.935 119.125 120.200 -0.233 0.000 2.338 80 E HA -0.101 4.250 4.350 0.000 0.000 0.197 80 E C 0.910 177.426 176.600 -0.140 0.000 1.007 80 E CA 0.599 56.904 56.400 -0.157 0.000 0.849 80 E CB -0.454 29.171 29.700 -0.126 0.000 0.774 80 E HN 0.467 nan 8.360 nan 0.000 0.506 81 N N -0.084 118.524 118.700 -0.154 0.000 2.270 81 N HA 0.078 4.818 4.740 0.000 0.000 0.198 81 N C 1.173 176.547 175.510 -0.225 0.000 1.117 81 N CA -0.241 52.719 53.050 -0.149 0.000 0.845 81 N CB 0.386 38.806 38.487 -0.111 0.000 0.980 81 N HN 0.067 nan 8.380 nan 0.000 0.486 82 L N 0.727 121.745 121.223 -0.343 0.000 2.376 82 L HA 0.101 4.441 4.340 0.000 0.000 0.219 82 L C 1.023 177.501 176.870 -0.655 0.000 1.133 82 L CA -0.069 54.387 54.840 -0.639 0.000 0.816 82 L CB -0.376 41.034 42.059 -1.080 0.000 0.933 82 L HN 0.107 nan 8.230 nan 0.000 0.449 83 A N -0.560 122.031 122.820 -0.381 0.000 2.560 83 A HA -0.236 4.084 4.320 0.000 0.000 0.299 83 A C 0.844 178.359 177.584 -0.115 0.000 1.484 83 A CA 0.927 52.848 52.037 -0.193 0.000 0.749 83 A CB -2.276 16.642 19.000 -0.137 0.000 1.072 83 A HN 0.655 nan 8.150 nan 0.000 0.426 84 W N -0.579 120.737 121.300 0.027 0.000 2.363 84 W HA 0.018 4.678 4.660 0.000 0.000 0.296 84 W C 2.277 178.805 176.519 0.014 0.000 1.212 84 W CA 0.970 58.329 57.345 0.024 0.000 1.260 84 W CB -0.392 29.089 29.460 0.035 0.000 1.131 84 W HN 0.701 nan 8.180 nan 0.000 0.530 85 G N 0.456 109.398 108.800 0.237 0.000 2.440 85 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 85 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 85 G C 1.225 176.180 174.900 0.092 0.000 1.154 85 G CA 1.487 46.669 45.100 0.136 0.000 0.767 85 G HN 0.258 nan 8.290 nan 0.000 0.552 86 E N 1.001 121.242 120.200 0.067 0.000 2.209 86 E HA -0.142 4.209 4.350 0.000 0.000 0.196 86 E C 2.216 178.846 176.600 0.051 0.000 0.993 86 E CA 1.124 57.547 56.400 0.040 0.000 0.819 86 E CB -0.373 29.334 29.700 0.011 0.000 0.745 86 E HN 0.674 nan 8.360 nan 0.000 0.477 87 I N -4.522 116.098 120.570 0.084 0.000 3.941 87 I HA 0.495 4.665 4.170 0.000 0.000 0.335 87 I C 1.208 177.380 176.117 0.093 0.000 1.402 87 I CA 0.214 61.566 61.300 0.087 0.000 1.112 87 I CB 0.162 38.227 38.000 0.107 0.000 1.043 87 I HN 0.126 nan 8.210 nan 0.000 0.395 88 G N 1.796 110.649 108.800 0.089 0.000 2.153 88 G HA2 -0.232 3.729 3.960 0.000 0.000 0.252 88 G HA3 -0.232 3.729 3.960 0.000 0.000 0.252 88 G C 0.181 175.119 174.900 0.064 0.000 0.994 88 G CA 0.223 45.363 45.100 0.067 0.000 0.698 88 G HN 0.318 nan 8.290 nan 0.000 0.521 89 V N 1.103 121.083 119.914 0.110 0.000 2.439 89 V HA 0.195 4.316 4.120 0.000 0.000 0.271 89 V C 1.135 177.216 176.094 -0.022 0.000 1.040 89 V CA 0.535 62.859 62.300 0.040 0.000 1.002 89 V CB 1.262 33.138 31.823 0.088 0.000 1.000 89 V HN 0.314 nan 8.190 nan 0.000 0.477 90 D N 3.810 124.173 120.400 -0.061 0.000 2.262 90 D HA 0.214 4.854 4.640 0.000 0.000 0.212 90 D C 0.509 176.743 176.300 -0.110 0.000 0.964 90 D CA 0.996 54.962 54.000 -0.057 0.000 0.875 90 D CB 0.647 41.428 40.800 -0.032 0.000 0.996 90 D HN 0.420 nan 8.370 nan 0.000 0.497 91 I N 1.387 121.858 120.570 -0.165 0.000 2.406 91 I HA 0.210 4.381 4.170 0.000 0.000 0.290 91 I C -0.686 175.228 176.117 -0.338 0.000 0.999 91 I CA -0.695 60.489 61.300 -0.193 0.000 1.124 91 I CB 2.752 40.670 38.000 -0.136 0.000 1.289 91 I HN -0.386 nan 8.210 nan 0.000 0.441 92 V N 7.116 126.790 119.914 -0.401 0.000 2.417 92 V HA 0.309 4.429 4.120 0.000 0.000 0.291 92 V C -0.008 175.876 176.094 -0.349 0.000 1.024 92 V CA -0.728 61.217 62.300 -0.592 0.000 0.861 92 V CB 2.126 33.375 31.823 -0.957 0.000 0.985 92 V HN 0.370 nan 8.190 nan 0.000 0.436 93 V N 4.182 123.938 119.914 -0.265 0.000 2.368 93 V HA 0.272 4.393 4.120 0.000 0.000 0.266 93 V C 0.245 176.308 176.094 -0.052 0.000 1.045 93 V CA -0.404 61.835 62.300 -0.100 0.000 0.899 93 V CB 1.305 33.112 31.823 -0.027 0.000 1.006 93 V HN 0.931 nan 8.190 nan 0.000 0.470 94 E N 4.368 124.575 120.200 0.012 0.000 1.963 94 E HA 0.249 4.600 4.350 0.000 0.000 0.274 94 E C 0.428 177.140 176.600 0.186 0.000 1.061 94 E CA -0.190 56.298 56.400 0.146 0.000 0.847 94 E CB 0.539 30.390 29.700 0.251 0.000 1.083 94 E HN 0.637 nan 8.360 nan 0.000 0.402 95 S N 1.538 117.354 115.700 0.194 0.000 2.751 95 S HA 0.065 4.536 4.470 0.000 0.000 0.247 95 S C 0.941 175.634 174.600 0.156 0.000 1.103 95 S CA -0.021 58.282 58.200 0.171 0.000 1.090 95 S CB -0.045 63.255 63.200 0.167 0.000 0.928 95 S HN 0.457 nan 8.310 nan 0.000 0.502 96 T N -2.475 112.178 114.554 0.165 0.000 3.044 96 T HA 0.433 4.783 4.350 0.000 0.000 0.255 96 T C 1.814 176.514 174.700 -0.001 0.000 1.073 96 T CA 0.978 63.136 62.100 0.096 0.000 1.125 96 T CB -0.447 68.477 68.868 0.093 0.000 0.908 96 T HN 1.310 nan 8.240 nan 0.000 0.480 97 G N 1.668 110.467 108.800 -0.003 0.000 2.195 97 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 97 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 97 G C 1.139 175.959 174.900 -0.133 0.000 0.984 97 G CA 0.217 45.294 45.100 -0.038 0.000 0.633 97 G HN 0.491 nan 8.290 nan 0.000 0.525 98 R N -0.647 119.659 120.500 -0.323 0.000 2.308 98 R HA 0.323 4.663 4.340 0.000 0.000 0.202 98 R C 0.298 176.204 176.300 -0.657 0.000 0.898 98 R CA 0.339 56.086 56.100 -0.588 0.000 1.046 98 R CB 0.041 29.785 30.300 -0.927 0.000 1.026 98 R HN 0.432 nan 8.270 nan 0.000 0.512 99 F N 0.785 120.782 119.950 0.079 0.000 2.739 99 F HA 0.204 4.731 4.527 0.000 0.000 0.345 99 F C 1.320 177.172 175.800 0.087 0.000 1.373 99 F CA -0.681 57.366 58.000 0.079 0.000 1.160 99 F CB 0.448 39.506 39.000 0.097 0.000 1.137 99 F HN -0.155 nan 8.300 nan 0.000 0.524 100 T N -3.341 111.313 114.554 0.167 0.000 3.088 100 T HA 0.091 4.441 4.350 0.000 0.000 0.259 100 T C 0.801 175.572 174.700 0.118 0.000 1.122 100 T CA 0.188 62.366 62.100 0.129 0.000 1.095 100 T CB -0.032 68.881 68.868 0.075 0.000 0.930 100 T HN 0.113 nan 8.240 nan 0.000 0.508 101 K N 1.340 121.816 120.400 0.126 0.000 2.218 101 K HA 0.324 4.644 4.320 0.000 0.000 0.276 101 K C 1.334 178.000 176.600 0.109 0.000 1.022 101 K CA -0.608 55.739 56.287 0.100 0.000 0.946 101 K CB 1.151 33.706 32.500 0.091 0.000 1.000 101 K HN 0.029 nan 8.250 nan 0.000 0.468 102 R N 2.349 122.901 120.500 0.087 0.000 2.091 102 R HA -0.234 4.107 4.340 0.000 0.000 0.238 102 R C 1.757 178.103 176.300 0.077 0.000 1.136 102 R CA 1.934 58.086 56.100 0.087 0.000 0.959 102 R CB 0.045 30.389 30.300 0.074 0.000 0.856 102 R HN 0.750 nan 8.270 nan 0.000 0.437 103 E N -0.113 120.126 120.200 0.065 0.000 2.130 103 E HA -0.223 4.127 4.350 0.000 0.000 0.196 103 E C 0.985 177.603 176.600 0.030 0.000 0.998 103 E CA 1.800 58.228 56.400 0.046 0.000 0.806 103 E CB 0.073 29.799 29.700 0.043 0.000 0.738 103 E HN 0.381 nan 8.360 nan 0.000 0.459 104 D N -0.311 120.125 120.400 0.060 0.000 2.149 104 D HA -0.019 4.621 4.640 0.000 0.000 0.206 104 D C 1.840 178.106 176.300 -0.057 0.000 0.967 104 D CA 1.232 55.247 54.000 0.025 0.000 0.848 104 D CB -0.378 40.567 40.800 0.240 0.000 0.998 104 D HN 0.254 nan 8.370 nan 0.000 0.474 105 A N 1.223 124.094 122.820 0.086 0.000 1.978 105 A HA -0.086 4.234 4.320 0.000 0.000 0.220 105 A C 2.231 179.871 177.584 0.095 0.000 1.170 105 A CA 2.009 54.133 52.037 0.145 0.000 0.636 105 A CB -0.617 18.508 19.000 0.208 0.000 0.810 105 A HN 0.224 nan 8.150 nan 0.000 0.448 106 A N -0.255 122.598 122.820 0.055 0.000 2.125 106 A HA -0.119 4.201 4.320 0.000 0.000 0.219 106 A C 1.959 179.547 177.584 0.006 0.000 1.156 106 A CA 1.572 53.643 52.037 0.056 0.000 0.671 106 A CB -0.403 18.627 19.000 0.050 0.000 0.794 106 A HN 0.588 nan 8.150 nan 0.000 0.459 107 K N -0.844 119.490 120.400 -0.109 0.000 2.209 107 K HA -0.153 4.168 4.320 0.000 0.000 0.204 107 K C 1.684 178.226 176.600 -0.096 0.000 1.048 107 K CA 1.303 57.489 56.287 -0.168 0.000 0.940 107 K CB -0.285 32.013 32.500 -0.336 0.000 0.729 107 K HN 0.607 nan 8.250 nan 0.000 0.451 108 H N 0.743 119.872 119.070 0.098 0.000 2.389 108 H HA -0.048 4.508 4.556 0.000 0.000 0.299 108 H C 2.141 177.600 175.328 0.218 0.000 1.081 108 H CA 1.038 57.243 56.048 0.262 0.000 1.345 108 H CB -0.116 29.774 29.762 0.213 0.000 1.393 108 H HN 0.147 nan 8.280 nan 0.000 0.520 109 L N 0.540 121.893 121.223 0.218 0.000 2.056 109 L HA -0.133 4.208 4.340 0.000 0.000 0.207 109 L C 2.317 179.246 176.870 0.099 0.000 1.078 109 L CA 1.124 56.045 54.840 0.135 0.000 0.749 109 L CB -0.362 41.749 42.059 0.086 0.000 0.901 109 L HN 0.244 nan 8.230 nan 0.000 0.433 110 E N 0.548 120.789 120.200 0.069 0.000 2.204 110 E HA -0.161 4.189 4.350 0.000 0.000 0.195 110 E C 1.924 178.553 176.600 0.049 0.000 0.990 110 E CA 1.029 57.450 56.400 0.035 0.000 0.821 110 E CB -0.119 29.581 29.700 0.000 0.000 0.750 110 E HN 0.475 nan 8.360 nan 0.000 0.477 111 A N 0.197 123.075 122.820 0.096 0.000 2.259 111 A HA 0.312 4.632 4.320 0.000 0.000 0.208 111 A C 1.605 179.283 177.584 0.158 0.000 1.201 111 A CA 0.758 52.849 52.037 0.091 0.000 0.824 111 A CB -0.178 18.855 19.000 0.055 0.000 0.838 111 A HN 0.340 nan 8.150 nan 0.000 0.485 112 G N -2.151 106.745 108.800 0.160 0.000 2.218 112 G HA2 0.120 4.081 3.960 0.000 0.000 0.216 112 G HA3 0.120 4.081 3.960 0.000 0.000 0.216 112 G C 0.527 175.527 174.900 0.167 0.000 0.994 112 G CA 0.092 45.281 45.100 0.149 0.000 0.637 112 G HN 1.505 nan 8.290 nan 0.000 0.505 113 A N 0.012 122.964 122.820 0.219 0.000 2.346 113 A HA 0.737 5.057 4.320 0.000 0.000 0.252 113 A C 1.177 178.792 177.584 0.052 0.000 1.089 113 A CA 1.076 53.167 52.037 0.090 0.000 0.797 113 A CB 0.429 19.407 19.000 -0.037 0.000 1.047 113 A HN 0.335 nan 8.150 nan 0.000 0.494 114 K N -0.269 120.141 120.400 0.016 0.000 2.313 114 K HA 0.128 4.448 4.320 0.000 0.000 0.197 114 K C -0.181 176.460 176.600 0.069 0.000 1.061 114 K CA 0.621 56.926 56.287 0.030 0.000 0.980 114 K CB 0.193 32.710 32.500 0.028 0.000 0.888 114 K HN 0.451 nan 8.250 nan 0.000 0.502 115 K N 1.063 121.488 120.400 0.042 0.000 2.426 115 K HA 0.441 4.761 4.320 0.000 0.000 0.251 115 K C -1.112 175.493 176.600 0.009 0.000 0.941 115 K CA -0.742 55.590 56.287 0.075 0.000 0.808 115 K CB 2.796 35.335 32.500 0.065 0.000 1.265 115 K HN -0.259 nan 8.250 nan 0.000 0.432 116 V N 3.122 123.067 119.914 0.052 0.000 2.577 116 V HA 0.477 4.598 4.120 0.000 0.000 0.303 116 V C -0.359 175.755 176.094 0.033 0.000 1.042 116 V CA -0.796 61.517 62.300 0.020 0.000 0.872 116 V CB 1.841 33.731 31.823 0.112 0.000 0.998 116 V HN 0.601 nan 8.190 nan 0.000 0.423 117 I N 5.723 126.288 120.570 -0.009 0.000 2.328 117 I HA 0.430 4.600 4.170 0.000 0.000 0.287 117 I C -0.274 175.875 176.117 0.053 0.000 1.012 117 I CA -0.309 60.997 61.300 0.010 0.000 1.195 117 I CB 1.384 39.365 38.000 -0.032 0.000 1.350 117 I HN 0.451 nan 8.210 nan 0.000 0.464 118 I N 5.662 126.286 120.570 0.090 0.000 2.379 118 I HA 0.024 4.194 4.170 0.000 0.000 0.290 118 I C 1.167 177.377 176.117 0.156 0.000 1.063 118 I CA 0.006 61.384 61.300 0.130 0.000 1.351 118 I CB 1.120 39.198 38.000 0.131 0.000 1.410 118 I HN 0.630 nan 8.210 nan 0.000 0.505 119 S N 5.511 121.327 115.700 0.192 0.000 3.227 119 S HA 0.564 5.034 4.470 0.000 0.000 0.249 119 S C 0.131 174.880 174.600 0.248 0.000 1.322 119 S CA -0.169 58.226 58.200 0.326 0.000 1.253 119 S CB -0.404 62.998 63.200 0.336 0.000 1.076 119 S HN 0.783 nan 8.310 nan 0.000 0.471 120 A N 0.563 123.498 122.820 0.192 0.000 2.490 120 A HA 0.707 5.027 4.320 0.000 0.000 0.292 120 A C -3.280 174.354 177.584 0.083 0.000 1.047 120 A CA -1.403 50.684 52.037 0.083 0.000 0.632 120 A CB -0.159 18.860 19.000 0.032 0.000 1.323 120 A HN 0.332 nan 8.150 nan 0.000 0.448 121 P HA 0.437 nan 4.420 nan 0.000 0.272 121 P C -0.920 176.407 177.300 0.045 0.000 1.248 121 P CA 0.263 63.387 63.100 0.039 0.000 0.799 121 P CB 0.298 32.009 31.700 0.018 0.000 0.997 122 K N 1.495 121.923 120.400 0.046 0.000 2.565 122 K HA 0.338 4.658 4.320 0.000 0.000 0.249 122 K C -0.594 176.031 176.600 0.041 0.000 0.958 122 K CA -0.432 55.878 56.287 0.038 0.000 0.806 122 K CB 0.412 32.936 32.500 0.039 0.000 1.194 122 K HN 0.327 nan 8.250 nan 0.000 0.434 123 N N 1.221 119.940 118.700 0.031 0.000 2.741 123 N HA -0.180 4.560 4.740 0.000 0.000 0.250 123 N C -0.231 175.300 175.510 0.035 0.000 1.115 123 N CA 1.095 54.163 53.050 0.031 0.000 0.724 123 N CB -0.618 37.891 38.487 0.037 0.000 1.090 123 N HN 0.832 nan 8.380 nan 0.000 0.558 124 E N 0.897 121.115 120.200 0.031 0.000 2.408 124 E HA 0.028 4.378 4.350 0.000 0.000 0.259 124 E C 0.357 176.959 176.600 0.004 0.000 1.110 124 E CA 0.119 56.537 56.400 0.030 0.000 0.929 124 E CB 0.730 30.445 29.700 0.025 0.000 0.971 124 E HN -0.019 nan 8.360 nan 0.000 0.438 125 D N 0.653 121.052 120.400 -0.001 0.000 2.178 125 D HA 0.131 4.771 4.640 0.000 0.000 0.202 125 D C 0.657 176.828 176.300 -0.215 0.000 0.974 125 D CA 0.969 54.947 54.000 -0.038 0.000 0.841 125 D CB 0.238 41.053 40.800 0.026 0.000 0.953 125 D HN 0.454 nan 8.370 nan 0.000 0.478 126 I N -1.169 119.268 120.570 -0.221 0.000 2.793 126 I HA 0.053 4.223 4.170 0.000 0.000 0.295 126 I C -1.580 174.467 176.117 -0.117 0.000 1.610 126 I CA -0.267 60.872 61.300 -0.268 0.000 0.986 126 I CB 2.187 39.819 38.000 -0.615 0.000 1.402 126 I HN -0.351 nan 8.210 nan 0.000 0.500 127 T N 6.735 121.241 114.554 -0.079 0.000 2.797 127 T HA 0.633 4.983 4.350 0.000 0.000 0.279 127 T C -0.603 174.077 174.700 -0.035 0.000 0.991 127 T CA -0.361 61.718 62.100 -0.035 0.000 0.979 127 T CB 1.078 69.933 68.868 -0.020 0.000 0.943 127 T HN 0.204 nan 8.240 nan 0.000 0.444 128 I N 3.107 123.661 120.570 -0.027 0.000 2.569 128 I HA 0.521 4.691 4.170 0.000 0.000 0.296 128 I C -0.519 175.564 176.117 -0.056 0.000 1.028 128 I CA -1.072 60.202 61.300 -0.043 0.000 1.082 128 I CB 2.117 40.087 38.000 -0.050 0.000 1.264 128 I HN 0.305 nan 8.210 nan 0.000 0.429 129 V N 5.826 125.697 119.914 -0.071 0.000 2.380 129 V HA 0.309 4.429 4.120 0.000 0.000 0.286 129 V C 0.240 176.272 176.094 -0.104 0.000 1.015 129 V CA -0.741 61.515 62.300 -0.074 0.000 0.834 129 V CB 1.619 33.407 31.823 -0.058 0.000 1.009 129 V HN 0.576 nan 8.190 nan 0.000 0.428 130 M N 3.361 122.884 119.600 -0.128 0.000 2.261 130 M HA 0.213 4.694 4.480 0.000 0.000 0.350 130 M C 1.451 177.685 176.300 -0.109 0.000 1.343 130 M CA 1.487 56.693 55.300 -0.156 0.000 1.003 130 M CB -0.565 31.946 32.600 -0.149 0.000 1.848 130 M HN 1.047 nan 8.290 nan 0.000 0.456 131 G N 2.623 111.353 108.800 -0.117 0.000 2.213 131 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 131 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 131 G C 0.477 175.341 174.900 -0.060 0.000 0.991 131 G CA 0.184 45.241 45.100 -0.071 0.000 0.629 131 G HN 0.542 nan 8.290 nan 0.000 0.517 132 V N 0.528 120.399 119.914 -0.072 0.000 2.996 132 V HA 0.261 4.382 4.120 0.000 0.000 0.235 132 V C 1.272 177.335 176.094 -0.053 0.000 1.205 132 V CA 1.594 63.860 62.300 -0.056 0.000 1.225 132 V CB 0.510 32.299 31.823 -0.057 0.000 0.995 132 V HN 0.718 nan 8.190 nan 0.000 0.484 133 N N 0.309 118.969 118.700 -0.067 0.000 2.381 133 N HA -0.025 4.715 4.740 0.000 0.000 0.257 133 N C 1.275 176.756 175.510 -0.050 0.000 1.409 133 N CA 0.108 53.132 53.050 -0.043 0.000 0.836 133 N CB -0.120 38.352 38.487 -0.025 0.000 1.384 133 N HN 0.509 nan 8.380 nan 0.000 0.490 134 Q N 1.011 120.723 119.800 -0.147 0.000 2.291 134 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 134 Q C 0.430 176.423 176.000 -0.010 0.000 0.976 134 Q CA 1.575 57.228 55.803 -0.251 0.000 0.875 134 Q CB -0.437 27.812 28.738 -0.815 0.000 0.927 134 Q HN 0.481 nan 8.270 nan 0.000 0.450 135 D N 0.755 121.175 120.400 0.033 0.000 2.350 135 D HA -0.145 4.496 4.640 0.000 0.000 0.216 135 D C 1.053 177.451 176.300 0.163 0.000 0.968 135 D CA 0.605 54.697 54.000 0.152 0.000 0.894 135 D CB -0.041 40.810 40.800 0.085 0.000 0.909 135 D HN 0.100 nan 8.370 nan 0.000 0.520 136 K N -0.094 120.393 120.400 0.145 0.000 2.426 136 K HA 0.016 4.336 4.320 0.000 0.000 0.193 136 K C 0.795 177.550 176.600 0.258 0.000 1.028 136 K CA -0.338 56.039 56.287 0.151 0.000 1.047 136 K CB -0.456 32.103 32.500 0.098 0.000 0.821 136 K HN 0.393 nan 8.250 nan 0.000 0.513 137 Y N 2.862 123.290 120.300 0.213 0.000 2.183 137 Y HA -0.010 4.540 4.550 0.000 0.000 0.380 137 Y C -1.205 174.811 175.900 0.193 0.000 1.308 137 Y CA -0.157 58.138 58.100 0.324 0.000 1.813 137 Y CB 0.432 39.085 38.460 0.322 0.000 1.584 137 Y HN -0.093 nan 8.280 nan 0.000 0.665 138 P HA 0.216 nan 4.420 nan 0.000 0.330 138 P C 0.291 177.462 177.300 -0.215 0.000 1.107 138 P CA 0.415 63.276 63.100 -0.399 0.000 1.224 138 P CB 0.971 32.627 31.700 -0.073 0.000 1.303 139 K N 0.719 120.972 120.400 -0.245 0.000 2.305 139 K HA 0.252 4.572 4.320 0.000 0.000 0.199 139 K C 1.833 178.341 176.600 -0.152 0.000 1.047 139 K CA 1.263 57.487 56.287 -0.106 0.000 0.976 139 K CB -0.535 31.906 32.500 -0.099 0.000 0.765 139 K HN 0.090 nan 8.250 nan 0.000 0.474 140 A N -0.872 121.684 122.820 -0.440 0.000 2.259 140 A HA 0.151 4.471 4.320 0.000 0.000 0.213 140 A C -0.249 176.983 177.584 -0.587 0.000 1.209 140 A CA -0.103 51.665 52.037 -0.448 0.000 0.910 140 A CB -0.126 18.648 19.000 -0.376 0.000 0.946 140 A HN 0.288 nan 8.150 nan 0.000 0.497 141 H N -0.064 118.626 119.070 -0.633 0.000 2.641 141 H HA 0.416 4.972 4.556 0.000 0.000 0.295 141 H C 0.104 175.210 175.328 -0.371 0.000 1.070 141 H CA -0.670 55.127 56.048 -0.418 0.000 1.257 141 H CB 0.665 30.315 29.762 -0.187 0.000 1.393 141 H HN 0.376 nan 8.280 nan 0.000 0.464 142 H N 1.753 120.951 119.070 0.213 0.000 2.927 142 H HA 0.151 4.707 4.556 0.000 0.000 0.255 142 H C 0.046 175.458 175.328 0.141 0.000 0.974 142 H CA 0.227 56.371 56.048 0.161 0.000 1.199 142 H CB 1.146 30.971 29.762 0.106 0.000 1.447 142 H HN 0.261 nan 8.280 nan 0.000 0.467 143 V N 3.082 123.118 119.914 0.202 0.000 2.349 143 V HA 0.259 4.379 4.120 0.000 0.000 0.284 143 V C -0.616 175.540 176.094 0.103 0.000 1.014 143 V CA -0.480 61.909 62.300 0.148 0.000 0.826 143 V CB 1.226 33.131 31.823 0.138 0.000 1.009 143 V HN 0.020 nan 8.190 nan 0.000 0.431 144 I N 3.452 124.079 120.570 0.095 0.000 2.530 144 I HA 0.537 4.707 4.170 0.000 0.000 0.297 144 I C 0.303 176.449 176.117 0.048 0.000 1.011 144 I CA -0.050 61.285 61.300 0.059 0.000 1.107 144 I CB 2.174 40.216 38.000 0.070 0.000 1.285 144 I HN 0.519 nan 8.210 nan 0.000 0.436 145 S N 3.836 119.557 115.700 0.035 0.000 2.489 145 S HA 0.322 4.792 4.470 0.000 0.000 0.291 145 S C 0.362 174.988 174.600 0.043 0.000 1.151 145 S CA -0.578 57.654 58.200 0.054 0.000 1.082 145 S CB 0.537 63.768 63.200 0.052 0.000 1.019 145 S HN 0.744 nan 8.310 nan 0.000 0.492 146 N N 3.030 121.775 118.700 0.076 0.000 2.276 146 N HA 0.274 5.014 4.740 0.000 0.000 0.212 146 N C 0.559 176.164 175.510 0.158 0.000 1.127 146 N CA 0.451 53.525 53.050 0.040 0.000 0.834 146 N CB -0.159 38.282 38.487 -0.077 0.000 1.014 146 N HN 0.917 nan 8.380 nan 0.000 0.491 147 A N 0.340 123.251 122.820 0.151 0.000 6.366 147 A HA -0.231 4.090 4.320 0.000 0.000 0.248 147 A C 0.266 177.982 177.584 0.220 0.000 2.181 147 A CA 0.637 52.759 52.037 0.142 0.000 0.702 147 A CB -1.812 17.241 19.000 0.088 0.000 1.003 147 A HN 0.589 nan 8.150 nan 0.000 0.367 148 S N -0.931 114.835 115.700 0.110 0.000 2.730 148 S HA 0.773 5.243 4.470 0.000 0.000 0.284 148 S C 1.291 175.920 174.600 0.049 0.000 1.153 148 S CA 0.478 58.673 58.200 -0.008 0.000 0.995 148 S CB 1.570 64.759 63.200 -0.019 0.000 1.058 148 S HN 2.366 nan 8.310 nan 0.000 0.552 149 A N 0.922 123.701 122.820 -0.068 0.000 1.930 149 A HA 0.046 4.366 4.320 0.000 0.000 0.217 149 A C 2.133 179.696 177.584 -0.034 0.000 1.175 149 A CA 1.888 54.013 52.037 0.146 0.000 0.627 149 A CB -1.807 17.351 19.000 0.263 0.000 0.815 149 A HN 0.866 nan 8.150 nan 0.000 0.443 150 T N -0.141 114.410 114.554 -0.005 0.000 2.708 150 T HA -0.122 4.228 4.350 0.000 0.000 0.266 150 T C 1.994 176.555 174.700 -0.233 0.000 1.037 150 T CA 1.988 63.967 62.100 -0.203 0.000 1.146 150 T CB -0.547 68.358 68.868 0.062 0.000 0.865 150 T HN 0.532 nan 8.240 nan 0.000 0.435 151 T N 2.010 116.501 114.554 -0.104 0.000 2.821 151 T HA -0.071 4.279 4.350 0.000 0.000 0.267 151 T C 1.941 176.573 174.700 -0.113 0.000 1.046 151 T CA 1.152 63.192 62.100 -0.100 0.000 1.139 151 T CB -0.439 68.403 68.868 -0.044 0.000 0.871 151 T HN 0.368 nan 8.240 nan 0.000 0.454 152 N N 0.011 118.674 118.700 -0.062 0.000 2.381 152 N HA -0.045 4.695 4.740 0.000 0.000 0.182 152 N C 1.919 177.366 175.510 -0.106 0.000 1.025 152 N CA 0.636 53.662 53.050 -0.040 0.000 0.888 152 N CB -0.267 38.261 38.487 0.069 0.000 0.965 152 N HN 0.411 nan 8.380 nan 0.000 0.438 153 C N -0.652 118.497 119.300 -0.252 0.000 2.522 153 C HA 0.202 4.662 4.460 0.000 0.000 0.280 153 C C 2.373 177.282 174.990 -0.134 0.000 1.303 153 C CA 0.011 58.872 59.018 -0.261 0.000 1.709 153 C CB -1.042 26.236 27.740 -0.770 0.000 2.071 153 C HN 0.445 nan 8.230 nan 0.000 0.492 154 L N 2.383 123.437 121.223 -0.281 0.000 2.007 154 L HA 0.195 4.535 4.340 0.000 0.000 0.205 154 L C 2.724 179.217 176.870 -0.629 0.000 1.073 154 L CA 2.663 57.165 54.840 -0.563 0.000 0.744 154 L CB -1.293 40.526 42.059 -0.400 0.000 0.898 154 L HN 0.363 nan 8.230 nan 0.000 0.435 155 A N 0.263 122.883 122.820 -0.334 0.000 1.896 155 A HA -0.225 4.095 4.320 0.000 0.000 0.220 155 A C 0.215 177.683 177.584 -0.193 0.000 1.206 155 A CA 2.568 54.461 52.037 -0.240 0.000 0.647 155 A CB -2.305 16.608 19.000 -0.144 0.000 0.828 155 A HN 0.473 nan 8.150 nan 0.000 0.455 156 P HA -0.179 nan 4.420 nan 0.000 0.216 156 P C 1.467 178.802 177.300 0.058 0.000 1.153 156 P CA 1.694 64.785 63.100 -0.014 0.000 0.858 156 P CB -0.230 31.493 31.700 0.038 0.000 0.789 157 F N -1.912 118.039 119.950 0.001 0.000 2.569 157 F HA 0.383 4.910 4.527 0.000 0.000 0.295 157 F C 1.982 177.803 175.800 0.033 0.000 1.115 157 F CA 0.458 58.472 58.000 0.025 0.000 1.450 157 F CB -1.245 37.777 39.000 0.036 0.000 1.107 157 F HN -0.202 nan 8.300 nan 0.000 0.563 158 A N 1.655 124.257 122.820 -0.363 0.000 1.930 158 A HA -0.168 4.153 4.320 0.000 0.000 0.217 158 A C 2.397 179.969 177.584 -0.020 0.000 1.175 158 A CA 1.723 53.632 52.037 -0.214 0.000 0.627 158 A CB -0.791 18.008 19.000 -0.335 0.000 0.815 158 A HN 0.519 nan 8.150 nan 0.000 0.443 159 K N -0.072 120.309 120.400 -0.031 0.000 2.032 159 K HA -0.122 4.198 4.320 0.000 0.000 0.209 159 K C 1.765 178.397 176.600 0.053 0.000 1.048 159 K CA 1.860 58.159 56.287 0.021 0.000 0.927 159 K CB -0.330 32.167 32.500 -0.004 0.000 0.712 159 K HN 0.213 nan 8.250 nan 0.000 0.441 160 V N 1.952 121.904 119.914 0.063 0.000 2.295 160 V HA -0.251 3.869 4.120 0.000 0.000 0.246 160 V C 2.415 178.513 176.094 0.007 0.000 1.049 160 V CA 1.694 64.015 62.300 0.034 0.000 1.024 160 V CB -0.424 31.448 31.823 0.082 0.000 0.648 160 V HN 0.327 nan 8.190 nan 0.000 0.447 161 L N -0.550 120.760 121.223 0.145 0.000 2.042 161 L HA -0.228 4.112 4.340 0.000 0.000 0.210 161 L C 2.618 179.592 176.870 0.172 0.000 1.076 161 L CA 2.062 57.049 54.840 0.246 0.000 0.749 161 L CB -0.813 41.457 42.059 0.351 0.000 0.893 161 L HN 0.438 nan 8.230 nan 0.000 0.432 162 H N 0.267 119.360 119.070 0.037 0.000 2.357 162 H HA -0.121 4.436 4.556 0.000 0.000 0.301 162 H C 2.141 177.446 175.328 -0.038 0.000 1.082 162 H CA 1.682 57.738 56.048 0.014 0.000 1.342 162 H CB 0.191 29.951 29.762 -0.003 0.000 1.389 162 H HN 0.299 nan 8.280 nan 0.000 0.511 163 E N -0.464 119.665 120.200 -0.119 0.000 2.107 163 E HA -0.140 4.211 4.350 0.000 0.000 0.191 163 E C 2.066 178.500 176.600 -0.277 0.000 0.982 163 E CA 0.876 57.156 56.400 -0.200 0.000 0.809 163 E CB 0.193 29.826 29.700 -0.113 0.000 0.756 163 E HN 0.511 nan 8.360 nan 0.000 0.459 164 Q N -0.895 118.656 119.800 -0.415 0.000 2.250 164 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 164 Q C 1.428 176.971 176.000 -0.762 0.000 0.941 164 Q CA 1.076 56.439 55.803 -0.733 0.000 0.872 164 Q CB 0.318 28.307 28.738 -1.248 0.000 0.965 164 Q HN 0.367 nan 8.270 nan 0.000 0.480 165 F N -1.216 118.717 119.950 -0.027 0.000 2.819 165 F HA 0.396 4.924 4.527 0.000 0.000 0.325 165 F C 0.764 176.544 175.800 -0.033 0.000 1.041 165 F CA 0.068 58.057 58.000 -0.018 0.000 1.184 165 F CB 0.857 39.866 39.000 0.014 0.000 1.019 165 F HN -0.007 nan 8.300 nan 0.000 0.590 166 G N 2.734 111.575 108.800 0.068 0.000 3.439 166 G HA2 -0.197 3.763 3.960 0.000 0.000 0.684 166 G HA3 -0.197 3.763 3.960 0.000 0.000 0.684 166 G C -0.813 174.222 174.900 0.226 0.000 1.005 166 G CA -0.900 44.212 45.100 0.019 0.000 0.837 166 G HN 0.202 nan 8.290 nan 0.000 0.470 167 I N 2.930 123.769 120.570 0.449 0.000 2.325 167 I HA 0.181 4.351 4.170 0.000 0.000 0.291 167 I C 1.721 177.938 176.117 0.167 0.000 1.019 167 I CA -0.796 60.656 61.300 0.253 0.000 1.302 167 I CB 1.412 39.511 38.000 0.164 0.000 1.401 167 I HN 0.327 nan 8.210 nan 0.000 0.485 168 V N 6.401 126.377 119.914 0.103 0.000 2.331 168 V HA 0.031 4.152 4.120 0.000 0.000 0.242 168 V C 0.695 176.810 176.094 0.036 0.000 1.034 168 V CA 1.218 63.558 62.300 0.067 0.000 1.027 168 V CB -0.484 31.369 31.823 0.051 0.000 0.667 168 V HN 0.904 nan 8.190 nan 0.000 0.457 169 R N -1.323 119.195 120.500 0.030 0.000 2.753 169 R HA 0.601 4.942 4.340 0.000 0.000 0.272 169 R C -0.772 175.536 176.300 0.013 0.000 1.034 169 R CA -0.305 55.801 56.100 0.010 0.000 0.869 169 R CB 1.298 31.601 30.300 0.005 0.000 1.264 169 R HN 0.211 nan 8.270 nan 0.000 0.481 170 G N 1.182 109.983 108.800 0.002 0.000 2.646 170 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 170 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 170 G C -1.367 173.532 174.900 -0.002 0.000 1.445 170 G CA -0.904 44.201 45.100 0.008 0.000 0.814 170 G HN 0.274 nan 8.290 nan 0.000 0.495 171 M N 0.906 120.509 119.600 0.005 0.000 2.464 171 M HA 0.578 5.059 4.480 0.000 0.000 0.308 171 M C -0.321 175.985 176.300 0.009 0.000 1.127 171 M CA -0.656 54.645 55.300 0.001 0.000 0.913 171 M CB 1.975 34.576 32.600 0.002 0.000 1.689 171 M HN 0.831 nan 8.290 nan 0.000 0.445 172 M N 0.670 120.273 119.600 0.005 0.000 2.690 172 M HA 0.848 5.328 4.480 0.000 0.000 0.302 172 M C -1.128 175.181 176.300 0.015 0.000 1.234 172 M CA -0.273 55.036 55.300 0.016 0.000 0.853 172 M CB 2.584 35.191 32.600 0.013 0.000 1.748 172 M HN 0.449 nan 8.290 nan 0.000 0.469 173 T N 0.702 115.269 114.554 0.022 0.000 2.971 173 T HA 0.505 4.855 4.350 0.000 0.000 0.304 173 T C -1.375 173.349 174.700 0.040 0.000 1.038 173 T CA -0.581 61.533 62.100 0.023 0.000 1.007 173 T CB 1.801 70.674 68.868 0.009 0.000 1.055 173 T HN 0.821 nan 8.240 nan 0.000 0.451 174 T N 2.733 117.329 114.554 0.070 0.000 2.772 174 T HA 0.502 4.852 4.350 0.000 0.000 0.288 174 T C -0.358 174.403 174.700 0.102 0.000 0.994 174 T CA -0.462 61.711 62.100 0.121 0.000 0.951 174 T CB 0.309 69.324 68.868 0.244 0.000 0.933 174 T HN 0.341 nan 8.240 nan 0.000 0.447 175 V N 7.746 127.682 119.914 0.038 0.000 2.387 175 V HA 0.283 4.404 4.120 0.000 0.000 0.260 175 V C 0.397 176.508 176.094 0.028 0.000 1.054 175 V CA -0.528 61.785 62.300 0.022 0.000 0.967 175 V CB -0.055 31.749 31.823 -0.031 0.000 1.036 175 V HN 0.794 nan 8.190 nan 0.000 0.481 176 H N 3.105 122.155 119.070 -0.033 0.000 2.469 176 H HA 0.446 5.002 4.556 0.000 0.000 0.342 176 H C 0.077 175.362 175.328 -0.071 0.000 1.115 176 H CA -0.398 55.613 56.048 -0.061 0.000 1.204 176 H CB 2.086 31.842 29.762 -0.010 0.000 1.492 176 H HN 0.594 nan 8.280 nan 0.000 0.499 177 S N 3.082 118.766 115.700 -0.027 0.000 2.576 177 S HA 0.027 4.497 4.470 0.000 0.000 0.272 177 S C -0.378 174.279 174.600 0.095 0.000 1.352 177 S CA -0.366 57.777 58.200 -0.095 0.000 1.021 177 S CB 0.015 63.055 63.200 -0.266 0.000 0.887 177 S HN 0.472 nan 8.310 nan 0.000 0.542 178 Y N 0.280 120.636 120.300 0.093 0.000 2.357 178 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 178 Y C 0.708 176.651 175.900 0.072 0.000 1.260 178 Y CA -0.984 57.155 58.100 0.064 0.000 1.425 178 Y CB -0.489 37.987 38.460 0.026 0.000 1.326 178 Y HN 0.618 nan 8.280 nan 0.000 0.580 179 T N -2.079 112.659 114.554 0.306 0.000 2.864 179 T HA 0.325 4.676 4.350 0.000 0.000 0.289 179 T C 0.228 175.024 174.700 0.160 0.000 1.082 179 T CA -1.070 61.155 62.100 0.208 0.000 1.009 179 T CB 1.225 70.158 68.868 0.109 0.000 1.234 179 T HN 0.592 nan 8.240 nan 0.000 0.526 180 N N 0.351 119.120 118.700 0.115 0.000 2.609 180 N HA -0.026 4.714 4.740 0.000 0.000 0.190 180 N C 0.840 176.389 175.510 0.065 0.000 1.157 180 N CA 0.613 53.710 53.050 0.077 0.000 0.918 180 N CB -0.277 38.249 38.487 0.065 0.000 0.978 180 N HN 0.760 nan 8.380 nan 0.000 0.448 181 D N -0.211 120.233 120.400 0.074 0.000 2.355 181 D HA 0.019 4.660 4.640 0.000 0.000 0.218 181 D C 0.710 177.103 176.300 0.156 0.000 1.004 181 D CA 0.381 54.443 54.000 0.104 0.000 0.880 181 D CB 0.524 41.380 40.800 0.094 0.000 0.911 181 D HN 0.243 nan 8.370 nan 0.000 0.528 182 Q N -0.440 119.406 119.800 0.076 0.000 2.270 182 Q HA 0.450 4.790 4.340 0.000 0.000 0.167 182 Q C -0.143 175.877 176.000 0.034 0.000 1.023 182 Q CA -0.598 55.218 55.803 0.022 0.000 1.070 182 Q CB 0.814 29.544 28.738 -0.013 0.000 1.504 182 Q HN -0.067 nan 8.270 nan 0.000 0.536 183 R N 0.096 120.585 120.500 -0.018 0.000 2.744 183 R HA 0.369 4.709 4.340 0.000 0.000 0.279 183 R C 0.927 177.186 176.300 -0.070 0.000 0.977 183 R CA -0.389 55.700 56.100 -0.018 0.000 0.906 183 R CB 0.850 31.157 30.300 0.012 0.000 1.197 183 R HN 0.633 nan 8.270 nan 0.000 0.463 184 I N 0.787 121.317 120.570 -0.068 0.000 2.193 184 I HA -0.079 4.091 4.170 0.000 0.000 0.240 184 I C 0.509 176.585 176.117 -0.067 0.000 1.084 184 I CA 1.436 62.682 61.300 -0.090 0.000 1.365 184 I CB 0.157 38.115 38.000 -0.070 0.000 1.064 184 I HN 0.193 nan 8.210 nan 0.000 0.410 185 L N 1.098 122.296 121.223 -0.042 0.000 2.504 185 L HA 0.262 4.602 4.340 0.000 0.000 0.265 185 L C -1.391 175.468 176.870 -0.018 0.000 0.975 185 L CA -0.833 53.989 54.840 -0.031 0.000 0.864 185 L CB 1.575 43.619 42.059 -0.025 0.000 1.212 185 L HN 0.050 nan 8.230 nan 0.000 0.416 186 D N 3.588 123.977 120.400 -0.018 0.000 4.554 186 D HA -0.185 4.456 4.640 0.000 0.000 0.185 186 D C -0.680 175.621 176.300 0.002 0.000 1.202 186 D CA 1.373 55.368 54.000 -0.008 0.000 0.870 186 D CB -0.227 40.568 40.800 -0.008 0.000 1.028 186 D HN 0.260 nan 8.370 nan 0.000 0.550 187 L N 1.917 123.148 121.223 0.014 0.000 2.333 187 L HA 0.544 4.885 4.340 0.000 0.000 0.263 187 L C -1.883 175.015 176.870 0.048 0.000 1.014 187 L CA -2.233 52.621 54.840 0.024 0.000 0.820 187 L CB 1.903 43.976 42.059 0.024 0.000 1.352 187 L HN 0.011 nan 8.230 nan 0.000 0.421 191 K N 1.585 122.024 120.400 0.065 0.000 2.160 191 K HA -0.121 4.199 4.320 0.000 0.000 0.206 191 K C 0.329 177.044 176.600 0.191 0.000 1.047 191 K CA 1.599 57.945 56.287 0.097 0.000 0.930 191 K CB 0.265 32.775 32.500 0.016 0.000 0.720 191 K HN 0.183 nan 8.250 nan 0.000 0.450 192 D N 1.188 121.837 120.400 0.416 0.000 2.396 192 D HA 0.097 4.737 4.640 0.000 0.000 0.225 192 D C 0.847 177.154 176.300 0.011 0.000 1.121 192 D CA -0.316 53.761 54.000 0.128 0.000 0.853 192 D CB 0.977 41.780 40.800 0.006 0.000 1.043 192 D HN 0.154 nan 8.370 nan 0.000 0.500 193 L N 3.466 124.698 121.223 0.014 0.000 2.349 193 L HA -0.138 4.202 4.340 0.000 0.000 0.220 193 L C 2.375 179.216 176.870 -0.047 0.000 1.130 193 L CA 0.680 55.517 54.840 -0.005 0.000 0.791 193 L CB -0.143 41.918 42.059 0.004 0.000 0.918 193 L HN 0.280 nan 8.230 nan 0.000 0.444 194 R N 0.094 120.547 120.500 -0.077 0.000 2.080 194 R HA 0.006 4.347 4.340 0.000 0.000 0.222 194 R C 2.094 178.309 176.300 -0.141 0.000 1.107 194 R CA 0.617 56.666 56.100 -0.085 0.000 0.980 194 R CB -0.284 29.974 30.300 -0.070 0.000 0.879 194 R HN 0.368 nan 8.270 nan 0.000 0.439 195 R N 0.818 121.156 120.500 -0.270 0.000 2.316 195 R HA 0.078 4.418 4.340 0.000 0.000 0.202 195 R C 1.854 177.936 176.300 -0.363 0.000 1.029 195 R CA 0.702 56.552 56.100 -0.417 0.000 1.018 195 R CB -0.065 29.752 30.300 -0.805 0.000 0.888 195 R HN 0.150 nan 8.270 nan 0.000 0.471 196 A N 1.167 123.862 122.820 -0.209 0.000 2.119 196 A HA -0.011 4.310 4.320 0.000 0.000 0.216 196 A C 0.691 178.254 177.584 -0.035 0.000 1.152 196 A CA 0.463 52.477 52.037 -0.039 0.000 0.708 196 A CB 0.093 19.108 19.000 0.024 0.000 0.805 196 A HN 0.014 nan 8.150 nan 0.000 0.460 197 R N -0.020 120.445 120.500 -0.058 0.000 2.490 197 R HA 0.466 4.807 4.340 0.000 0.000 0.278 197 R C 0.273 176.545 176.300 -0.046 0.000 1.069 197 R CA 0.119 56.194 56.100 -0.042 0.000 1.080 197 R CB -0.151 30.127 30.300 -0.037 0.000 1.030 197 R HN 0.217 nan 8.270 nan 0.000 0.491 198 A N 2.122 124.918 122.820 -0.040 0.000 2.547 198 A HA 0.063 4.383 4.320 0.000 0.000 0.269 198 A C 1.490 179.039 177.584 -0.059 0.000 1.041 198 A CA 0.849 52.855 52.037 -0.051 0.000 0.855 198 A CB -0.346 18.630 19.000 -0.039 0.000 0.934 198 A HN 0.857 nan 8.150 nan 0.000 0.521 199 A N 3.237 125.998 122.820 -0.097 0.000 1.933 199 A HA 0.138 4.458 4.320 0.000 0.000 0.218 199 A C 2.114 179.660 177.584 -0.063 0.000 1.175 199 A CA 1.926 53.903 52.037 -0.101 0.000 0.628 199 A CB -0.393 18.480 19.000 -0.212 0.000 0.814 199 A HN 1.822 nan 8.150 nan 0.000 0.444 200 A N -1.282 121.467 122.820 -0.118 0.000 2.278 200 A HA 0.233 4.553 4.320 0.000 0.000 0.212 200 A C 1.429 179.024 177.584 0.020 0.000 1.213 200 A CA 0.527 52.554 52.037 -0.016 0.000 0.840 200 A CB -0.045 18.917 19.000 -0.063 0.000 0.866 200 A HN 0.370 nan 8.150 nan 0.000 0.489 201 E N -0.469 119.733 120.200 0.003 0.000 2.465 201 E HA 0.194 4.544 4.350 0.000 0.000 0.209 201 E C -0.287 176.322 176.600 0.014 0.000 0.951 201 E CA 0.365 56.769 56.400 0.007 0.000 0.997 201 E CB 0.671 30.367 29.700 -0.007 0.000 1.025 201 E HN 0.389 nan 8.360 nan 0.000 0.500 202 S N -0.036 115.675 115.700 0.019 0.000 2.651 202 S HA 0.523 4.993 4.470 0.000 0.000 0.279 202 S C -0.229 174.389 174.600 0.029 0.000 1.148 202 S CA -0.675 57.536 58.200 0.018 0.000 0.837 202 S CB 1.829 65.031 63.200 0.004 0.000 1.138 202 S HN -0.007 nan 8.310 nan 0.000 0.478 203 I N 2.008 122.590 120.570 0.021 0.000 2.352 203 I HA 0.339 4.509 4.170 0.000 0.000 0.290 203 I C -0.867 175.258 176.117 0.013 0.000 1.036 203 I CA -0.013 61.301 61.300 0.023 0.000 1.336 203 I CB 0.346 38.356 38.000 0.016 0.000 1.407 203 I HN 0.386 nan 8.210 nan 0.000 0.497 204 I N 8.965 129.543 120.570 0.013 0.000 2.390 204 I HA 0.316 4.487 4.170 0.000 0.000 0.283 204 I C -2.393 173.718 176.117 -0.009 0.000 1.016 204 I CA -2.023 59.274 61.300 -0.004 0.000 1.151 204 I CB 1.355 39.346 38.000 -0.015 0.000 1.293 204 I HN 0.221 nan 8.210 nan 0.000 0.458 205 P HA 0.177 nan 4.420 nan 0.000 0.271 205 P C -0.379 176.906 177.300 -0.025 0.000 1.216 205 P CA 0.036 63.128 63.100 -0.012 0.000 0.776 205 P CB 0.993 32.687 31.700 -0.010 0.000 0.881 206 T N 0.308 114.847 114.554 -0.025 0.000 2.942 206 T HA 0.469 4.819 4.350 0.000 0.000 0.327 206 T C -0.657 174.027 174.700 -0.026 0.000 1.360 206 T CA -0.516 61.563 62.100 -0.036 0.000 1.055 206 T CB 0.601 69.434 68.868 -0.058 0.000 1.261 206 T HN 0.429 nan 8.240 nan 0.000 0.485 207 T N 0.823 115.364 114.554 -0.023 0.000 2.813 207 T HA 0.621 4.972 4.350 0.000 0.000 0.297 207 T C 0.131 174.820 174.700 -0.019 0.000 1.036 207 T CA -0.415 61.675 62.100 -0.016 0.000 1.044 207 T CB 1.267 70.129 68.868 -0.010 0.000 0.993 207 T HN 0.753 nan 8.240 nan 0.000 0.535 208 T N -0.702 113.843 114.554 -0.014 0.000 3.012 208 T HA 0.565 4.915 4.350 0.000 0.000 0.330 208 T C 0.649 175.341 174.700 -0.013 0.000 1.321 208 T CA -0.147 61.944 62.100 -0.015 0.000 1.067 208 T CB 1.110 69.972 68.868 -0.010 0.000 1.235 208 T HN 0.963 nan 8.240 nan 0.000 0.479 209 G N 1.335 110.127 108.800 -0.013 0.000 3.337 209 G HA2 0.454 4.415 3.960 0.000 0.000 0.246 209 G HA3 0.454 4.415 3.960 0.000 0.000 0.246 209 G C 1.442 176.329 174.900 -0.021 0.000 1.131 209 G CA 0.620 45.711 45.100 -0.015 0.000 0.773 209 G HN 0.976 nan 8.290 nan 0.000 0.544 210 A N 1.390 124.197 122.820 -0.021 0.000 1.892 210 A HA 0.104 4.424 4.320 0.000 0.000 0.218 210 A C 2.757 180.310 177.584 -0.052 0.000 1.188 210 A CA 2.346 54.364 52.037 -0.032 0.000 0.631 210 A CB -0.710 18.276 19.000 -0.023 0.000 0.822 210 A HN 0.770 nan 8.150 nan 0.000 0.447 211 A N -0.953 121.838 122.820 -0.049 0.000 1.972 211 A HA -0.120 4.200 4.320 0.000 0.000 0.219 211 A C 2.080 179.626 177.584 -0.062 0.000 1.169 211 A CA 2.244 54.242 52.037 -0.065 0.000 0.635 211 A CB -0.349 18.622 19.000 -0.049 0.000 0.810 211 A HN 0.444 nan 8.150 nan 0.000 0.446 212 K N -0.054 120.319 120.400 -0.045 0.000 2.103 212 K HA 0.121 4.441 4.320 0.000 0.000 0.204 212 K C 1.957 178.530 176.600 -0.044 0.000 1.052 212 K CA 1.217 57.480 56.287 -0.041 0.000 0.945 212 K CB -0.441 32.042 32.500 -0.028 0.000 0.722 212 K HN 0.341 nan 8.250 nan 0.000 0.443 213 A N 0.085 122.880 122.820 -0.041 0.000 2.125 213 A HA -0.084 4.236 4.320 0.000 0.000 0.219 213 A C 2.092 179.644 177.584 -0.053 0.000 1.156 213 A CA 1.334 53.348 52.037 -0.038 0.000 0.671 213 A CB -0.598 18.385 19.000 -0.028 0.000 0.794 213 A HN 0.109 nan 8.150 nan 0.000 0.459 214 V N -0.169 119.701 119.914 -0.073 0.000 2.392 214 V HA -0.307 3.813 4.120 0.000 0.000 0.249 214 V C 3.000 179.044 176.094 -0.084 0.000 1.059 214 V CA 1.888 64.132 62.300 -0.094 0.000 1.051 214 V CB -1.156 30.591 31.823 -0.126 0.000 0.658 214 V HN 0.622 nan 8.190 nan 0.000 0.455 215 A N -0.394 122.381 122.820 -0.075 0.000 2.024 215 A HA -0.147 4.174 4.320 0.000 0.000 0.220 215 A C 2.175 179.729 177.584 -0.052 0.000 1.164 215 A CA 1.559 53.556 52.037 -0.067 0.000 0.643 215 A CB -0.502 18.464 19.000 -0.057 0.000 0.806 215 A HN 0.549 nan 8.150 nan 0.000 0.451 216 L N -0.437 120.758 121.223 -0.046 0.000 2.141 216 L HA -0.130 4.210 4.340 0.000 0.000 0.209 216 L C 2.291 179.138 176.870 -0.038 0.000 1.094 216 L CA 1.465 56.283 54.840 -0.037 0.000 0.763 216 L CB -0.296 41.744 42.059 -0.032 0.000 0.908 216 L HN 0.472 nan 8.230 nan 0.000 0.437 217 V N -4.639 115.248 119.914 -0.046 0.000 3.621 217 V HA 0.195 4.315 4.120 0.000 0.000 0.263 217 V C 0.883 176.950 176.094 -0.046 0.000 1.272 217 V CA -0.002 62.271 62.300 -0.045 0.000 1.080 217 V CB 0.326 32.118 31.823 -0.052 0.000 0.816 217 V HN 0.196 nan 8.190 nan 0.000 0.451 218 L N 2.185 123.373 121.223 -0.058 0.000 2.502 218 L HA 0.427 4.767 4.340 0.000 0.000 0.249 218 L C -1.554 175.274 176.870 -0.070 0.000 1.446 218 L CA -1.283 53.520 54.840 -0.063 0.000 0.887 218 L CB 1.965 43.970 42.059 -0.090 0.000 1.126 218 L HN 0.006 nan 8.230 nan 0.000 0.509 219 P HA -0.239 nan 4.420 nan 0.000 0.218 219 P C 0.790 178.060 177.300 -0.050 0.000 1.146 219 P CA 1.456 64.532 63.100 -0.040 0.000 0.820 219 P CB 0.394 32.082 31.700 -0.020 0.000 0.778 220 E N -0.481 119.685 120.200 -0.056 0.000 2.338 220 E HA -0.030 4.320 4.350 0.000 0.000 0.197 220 E C 1.585 178.088 176.600 -0.162 0.000 1.007 220 E CA 0.444 56.807 56.400 -0.062 0.000 0.849 220 E CB -0.298 29.411 29.700 0.015 0.000 0.774 220 E HN 0.381 nan 8.360 nan 0.000 0.506 221 L N 1.082 122.187 121.223 -0.197 0.000 2.685 221 L HA 0.131 4.471 4.340 0.000 0.000 0.233 221 L C 0.564 177.362 176.870 -0.120 0.000 1.173 221 L CA -0.400 54.311 54.840 -0.214 0.000 0.961 221 L CB 0.020 41.933 42.059 -0.245 0.000 1.217 221 L HN -0.115 nan 8.230 nan 0.000 0.478 222 K N 1.290 121.639 120.400 -0.085 0.000 2.447 222 K HA 0.198 4.518 4.320 0.000 0.000 0.281 222 K C 1.215 177.787 176.600 -0.046 0.000 1.031 222 K CA 1.048 57.301 56.287 -0.056 0.000 1.019 222 K CB 0.337 32.814 32.500 -0.039 0.000 0.918 222 K HN 0.224 nan 8.250 nan 0.000 0.476 223 G N 3.796 112.572 108.800 -0.040 0.000 2.168 223 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 223 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 223 G C 0.555 175.436 174.900 -0.031 0.000 0.977 223 G CA 0.859 45.941 45.100 -0.030 0.000 0.659 223 G HN 0.681 nan 8.290 nan 0.000 0.533 224 K N -0.909 119.464 120.400 -0.045 0.000 2.355 224 K HA 0.458 4.778 4.320 0.000 0.000 0.198 224 K C 0.764 177.339 176.600 -0.041 0.000 1.039 224 K CA 0.215 56.476 56.287 -0.042 0.000 1.075 224 K CB 0.567 33.031 32.500 -0.060 0.000 0.870 224 K HN 0.401 nan 8.250 nan 0.000 0.540 225 L N 0.239 121.434 121.223 -0.048 0.000 2.350 225 L HA 0.471 4.811 4.340 0.000 0.000 0.260 225 L C -0.669 176.179 176.870 -0.036 0.000 1.015 225 L CA -1.138 53.675 54.840 -0.045 0.000 0.821 225 L CB 1.821 43.840 42.059 -0.066 0.000 1.370 225 L HN -0.078 nan 8.230 nan 0.000 0.416 226 N N -0.597 118.085 118.700 -0.029 0.000 3.185 226 N HA 0.781 5.521 4.740 0.000 0.000 0.238 226 N C -1.259 174.240 175.510 -0.018 0.000 1.451 226 N CA 0.194 53.230 53.050 -0.023 0.000 0.888 226 N CB 2.594 41.071 38.487 -0.017 0.000 1.413 226 N HN 0.857 nan 8.380 nan 0.000 0.511 227 G N -0.386 108.406 108.800 -0.013 0.000 2.428 227 G HA2 0.588 4.548 3.960 0.000 0.000 0.304 227 G HA3 0.588 4.548 3.960 0.000 0.000 0.304 227 G C -1.467 173.431 174.900 -0.003 0.000 1.303 227 G CA -0.193 44.903 45.100 -0.006 0.000 0.825 227 G HN 0.740 nan 8.290 nan 0.000 0.484 228 M N -1.536 118.066 119.600 0.003 0.000 2.843 228 M HA 0.912 5.392 4.480 0.000 0.000 0.273 228 M C -0.975 175.334 176.300 0.015 0.000 1.286 228 M CA -1.067 54.236 55.300 0.004 0.000 0.807 228 M CB 1.804 34.405 32.600 0.001 0.000 1.684 228 M HN 1.654 nan 8.290 nan 0.000 0.458 229 A N 1.318 124.144 122.820 0.010 0.000 2.423 229 A HA 0.941 5.261 4.320 0.000 0.000 0.304 229 A C -1.198 176.396 177.584 0.018 0.000 1.104 229 A CA -0.927 51.124 52.037 0.025 0.000 0.757 229 A CB 2.058 21.060 19.000 0.004 0.000 1.313 229 A HN 0.915 nan 8.150 nan 0.000 0.423 230 M N 2.741 122.363 119.600 0.037 0.000 2.090 230 M HA 0.322 4.803 4.480 0.000 0.000 0.277 230 M C -0.817 175.514 176.300 0.052 0.000 0.935 230 M CA -0.644 54.674 55.300 0.030 0.000 0.966 230 M CB 1.553 34.167 32.600 0.024 0.000 1.635 230 M HN 0.577 nan 8.290 nan 0.000 0.446 231 R N 2.329 122.854 120.500 0.042 0.000 2.389 231 R HA 0.553 4.893 4.340 0.000 0.000 0.295 231 R C -0.214 176.133 176.300 0.079 0.000 1.075 231 R CA -0.205 55.938 56.100 0.072 0.000 1.005 231 R CB 0.755 31.087 30.300 0.054 0.000 0.987 231 R HN 0.636 nan 8.270 nan 0.000 0.452 232 V N 0.501 120.469 119.914 0.091 0.000 3.113 232 V HA 0.558 4.678 4.120 0.000 0.000 0.316 232 V C -2.357 173.818 176.094 0.135 0.000 1.125 232 V CA -2.696 59.654 62.300 0.084 0.000 1.026 232 V CB 2.301 34.152 31.823 0.046 0.000 1.080 232 V HN 0.438 nan 8.190 nan 0.000 0.444 233 P HA 0.179 nan 4.420 nan 0.000 0.246 233 P C -0.198 177.169 177.300 0.111 0.000 1.675 233 P CA 0.523 63.769 63.100 0.243 0.000 0.908 233 P CB -0.849 30.948 31.700 0.162 0.000 1.890 234 T N -3.517 110.946 114.554 -0.152 0.000 2.863 234 T HA 0.419 4.770 4.350 0.000 0.000 0.285 234 T C -2.145 172.039 174.700 -0.859 0.000 1.009 234 T CA -2.510 59.406 62.100 -0.307 0.000 0.989 234 T CB 2.434 71.195 68.868 -0.178 0.000 1.004 234 T HN -0.167 nan 8.240 nan 0.000 0.455 235 P HA 0.067 nan 4.420 nan 0.000 0.222 235 P C 0.087 177.147 177.300 -0.400 0.000 1.153 235 P CA 0.724 63.437 63.100 -0.646 0.000 0.798 235 P CB 0.131 31.712 31.700 -0.198 0.000 0.796 236 N N -1.959 116.562 118.700 -0.298 0.000 2.961 236 N HA 0.355 5.096 4.740 0.000 0.000 0.245 236 N C -1.927 173.472 175.510 -0.186 0.000 1.404 236 N CA -0.398 52.529 53.050 -0.205 0.000 0.880 236 N CB 1.266 39.661 38.487 -0.154 0.000 1.461 236 N HN -0.271 nan 8.380 nan 0.000 0.510 237 V N 0.059 119.856 119.914 -0.196 0.000 3.313 237 V HA -0.058 4.062 4.120 0.000 0.000 0.477 237 V C -0.734 175.168 176.094 -0.319 0.000 0.682 237 V CA 0.225 62.407 62.300 -0.197 0.000 2.019 237 V CB -1.381 30.402 31.823 -0.066 0.000 2.473 237 V HN 0.817 nan 8.190 nan 0.000 0.500 238 S N 1.904 117.262 115.700 -0.571 0.000 2.732 238 S HA 0.942 5.412 4.470 0.000 0.000 0.293 238 S C -0.628 173.663 174.600 -0.515 0.000 1.159 238 S CA -0.237 57.548 58.200 -0.692 0.000 0.847 238 S CB 2.527 64.948 63.200 -1.297 0.000 1.169 238 S HN 1.819 nan 8.310 nan 0.000 0.501 239 V N 1.204 120.946 119.914 -0.287 0.000 2.851 239 V HA 0.652 4.772 4.120 0.000 0.000 0.307 239 V C -1.573 174.539 176.094 0.030 0.000 1.129 239 V CA -0.460 61.718 62.300 -0.204 0.000 0.932 239 V CB 1.895 33.270 31.823 -0.746 0.000 1.024 239 V HN 0.684 nan 8.190 nan 0.000 0.426 240 V N 4.941 124.914 119.914 0.099 0.000 2.427 240 V HA 0.520 4.641 4.120 0.000 0.000 0.286 240 V C -0.583 175.515 176.094 0.005 0.000 1.034 240 V CA -0.279 62.086 62.300 0.108 0.000 0.893 240 V CB 1.777 33.703 31.823 0.171 0.000 0.982 240 V HN 0.972 nan 8.190 nan 0.000 0.452 241 D N 4.467 124.876 120.400 0.015 0.000 2.454 241 D HA 0.375 5.015 4.640 0.000 0.000 0.247 241 D C -1.009 175.319 176.300 0.048 0.000 1.129 241 D CA -0.359 53.633 54.000 -0.014 0.000 0.877 241 D CB 1.365 42.135 40.800 -0.051 0.000 1.082 241 D HN 0.343 nan 8.370 nan 0.000 0.537 242 L N 4.315 125.604 121.223 0.110 0.000 2.282 242 L HA 0.599 4.939 4.340 0.000 0.000 0.288 242 L C -1.384 175.538 176.870 0.086 0.000 1.033 242 L CA -0.597 54.323 54.840 0.133 0.000 0.807 242 L CB 1.694 43.920 42.059 0.279 0.000 1.209 242 L HN 0.205 nan 8.230 nan 0.000 0.423 243 V N 5.396 125.341 119.914 0.053 0.000 2.409 243 V HA 0.882 5.002 4.120 0.000 0.000 0.291 243 V C 0.032 176.149 176.094 0.039 0.000 1.020 243 V CA -0.151 62.170 62.300 0.035 0.000 0.848 243 V CB 1.017 32.849 31.823 0.015 0.000 0.990 243 V HN 0.989 nan 8.190 nan 0.000 0.430 244 A N 3.849 126.696 122.820 0.046 0.000 2.435 244 A HA 0.867 5.187 4.320 0.000 0.000 0.304 244 A C -0.816 176.790 177.584 0.037 0.000 1.064 244 A CA -0.709 51.356 52.037 0.048 0.000 0.727 244 A CB 1.817 20.863 19.000 0.078 0.000 1.284 244 A HN 0.770 nan 8.150 nan 0.000 0.415 245 E N 1.110 121.332 120.200 0.036 0.000 2.146 245 E HA 0.534 4.885 4.350 0.000 0.000 0.282 245 E C -1.202 175.428 176.600 0.049 0.000 0.989 245 E CA -0.250 56.168 56.400 0.030 0.000 0.799 245 E CB 0.601 30.315 29.700 0.024 0.000 1.088 245 E HN 0.402 nan 8.360 nan 0.000 0.397 246 L N 3.947 125.195 121.223 0.042 0.000 2.375 246 L HA 0.308 4.649 4.340 0.000 0.000 0.268 246 L C 1.156 178.063 176.870 0.062 0.000 1.058 246 L CA 0.110 54.992 54.840 0.070 0.000 0.803 246 L CB 1.235 43.322 42.059 0.048 0.000 1.212 246 L HN 0.748 nan 8.230 nan 0.000 0.451 247 E N 0.661 120.912 120.200 0.084 0.000 2.418 247 E HA -0.091 4.259 4.350 0.000 0.000 0.197 247 E C -0.262 176.369 176.600 0.050 0.000 1.026 247 E CA 0.613 57.051 56.400 0.063 0.000 0.862 247 E CB 0.184 29.922 29.700 0.062 0.000 0.799 247 E HN 0.491 nan 8.360 nan 0.000 0.518 248 K N 0.034 120.467 120.400 0.055 0.000 2.533 248 K HA 0.360 4.681 4.320 0.000 0.000 0.272 248 K C -1.049 175.551 176.600 0.001 0.000 0.985 248 K CA -0.841 55.468 56.287 0.037 0.000 0.876 248 K CB 1.555 34.092 32.500 0.062 0.000 1.452 248 K HN -0.265 nan 8.250 nan 0.000 0.439 249 E N 1.018 121.210 120.200 -0.013 0.000 2.373 249 E HA 0.235 4.585 4.350 0.000 0.000 0.267 249 E C -0.139 176.410 176.600 -0.084 0.000 1.032 249 E CA -0.481 55.892 56.400 -0.045 0.000 0.889 249 E CB 1.392 31.075 29.700 -0.029 0.000 0.984 249 E HN 0.460 nan 8.360 nan 0.000 0.425 250 V N -0.729 119.098 119.914 -0.145 0.000 3.165 250 V HA 0.720 4.840 4.120 0.000 0.000 0.309 250 V C -0.336 175.661 176.094 -0.161 0.000 1.267 250 V CA -0.857 61.309 62.300 -0.223 0.000 1.067 250 V CB 1.821 33.328 31.823 -0.526 0.000 1.082 250 V HN 0.803 nan 8.190 nan 0.000 0.451 251 T N -2.487 111.976 114.554 -0.152 0.000 2.916 251 T HA 0.621 4.971 4.350 0.000 0.000 0.292 251 T C 0.744 175.388 174.700 -0.093 0.000 1.064 251 T CA -0.002 62.043 62.100 -0.092 0.000 1.011 251 T CB 1.489 70.328 68.868 -0.048 0.000 1.152 251 T HN 0.803 nan 8.240 nan 0.000 0.510 252 V N 1.178 121.059 119.914 -0.055 0.000 2.332 252 V HA -0.142 3.978 4.120 0.000 0.000 0.248 252 V C 2.641 178.734 176.094 -0.001 0.000 1.055 252 V CA 2.170 64.450 62.300 -0.032 0.000 1.038 252 V CB -1.077 30.736 31.823 -0.016 0.000 0.651 252 V HN 0.919 nan 8.190 nan 0.000 0.450 253 E N 0.108 120.311 120.200 0.006 0.000 2.110 253 E HA -0.201 4.149 4.350 0.000 0.000 0.193 253 E C 2.198 178.822 176.600 0.039 0.000 0.988 253 E CA 1.378 57.796 56.400 0.030 0.000 0.804 253 E CB -0.238 29.475 29.700 0.023 0.000 0.745 253 E HN 0.685 nan 8.360 nan 0.000 0.458 254 E N 0.006 120.218 120.200 0.020 0.000 2.072 254 E HA -0.118 4.232 4.350 0.000 0.000 0.191 254 E C 2.116 178.808 176.600 0.154 0.000 0.985 254 E CA 1.055 57.497 56.400 0.070 0.000 0.801 254 E CB 0.020 29.741 29.700 0.035 0.000 0.750 254 E HN 0.068 nan 8.360 nan 0.000 0.452 255 V N 1.874 121.808 119.914 0.033 0.000 2.261 255 V HA -0.303 3.817 4.120 0.000 0.000 0.246 255 V C 1.854 178.060 176.094 0.186 0.000 1.047 255 V CA 2.075 64.448 62.300 0.121 0.000 1.015 255 V CB -0.678 31.121 31.823 -0.040 0.000 0.642 255 V HN 0.286 nan 8.190 nan 0.000 0.446 256 N N 0.072 118.854 118.700 0.137 0.000 2.104 256 N HA -0.177 4.563 4.740 0.000 0.000 0.190 256 N C 1.920 177.458 175.510 0.047 0.000 1.024 256 N CA 1.206 54.380 53.050 0.205 0.000 0.853 256 N CB -0.286 38.358 38.487 0.261 0.000 1.008 256 N HN 0.496 nan 8.380 nan 0.000 0.424 257 A N 1.120 123.958 122.820 0.029 0.000 1.902 257 A HA -0.050 4.271 4.320 0.000 0.000 0.217 257 A C 2.306 179.858 177.584 -0.053 0.000 1.181 257 A CA 1.733 53.741 52.037 -0.048 0.000 0.623 257 A CB -0.779 18.226 19.000 0.008 0.000 0.818 257 A HN 0.367 nan 8.150 nan 0.000 0.443 258 A N -0.359 122.494 122.820 0.054 0.000 1.898 258 A HA 0.020 4.341 4.320 0.000 0.000 0.216 258 A C 2.167 179.747 177.584 -0.006 0.000 1.181 258 A CA 1.398 53.451 52.037 0.026 0.000 0.620 258 A CB -0.554 18.490 19.000 0.073 0.000 0.819 258 A HN 0.465 nan 8.150 nan 0.000 0.442 259 L N -0.690 120.556 121.223 0.038 0.000 2.056 259 L HA -0.179 4.161 4.340 0.000 0.000 0.207 259 L C 2.628 179.451 176.870 -0.079 0.000 1.078 259 L CA 1.901 56.772 54.840 0.052 0.000 0.749 259 L CB -0.414 41.744 42.059 0.166 0.000 0.901 259 L HN 0.443 nan 8.230 nan 0.000 0.433 260 K N 0.375 120.535 120.400 -0.401 0.000 2.097 260 K HA -0.185 4.135 4.320 0.000 0.000 0.206 260 K C 2.141 178.580 176.600 -0.269 0.000 1.049 260 K CA 1.303 57.180 56.287 -0.683 0.000 0.933 260 K CB -0.069 31.701 32.500 -1.218 0.000 0.717 260 K HN 0.268 nan 8.250 nan 0.000 0.442 261 A N 0.991 123.700 122.820 -0.185 0.000 1.902 261 A HA -0.102 4.218 4.320 0.000 0.000 0.217 261 A C 2.317 179.865 177.584 -0.061 0.000 1.181 261 A CA 1.862 53.838 52.037 -0.102 0.000 0.623 261 A CB -0.798 18.155 19.000 -0.079 0.000 0.818 261 A HN 0.476 nan 8.150 nan 0.000 0.443 262 A N -0.201 122.592 122.820 -0.045 0.000 1.898 262 A HA 0.204 4.524 4.320 0.000 0.000 0.216 262 A C 2.484 180.071 177.584 0.005 0.000 1.181 262 A CA 1.937 53.965 52.037 -0.014 0.000 0.620 262 A CB -0.991 18.012 19.000 0.006 0.000 0.819 262 A HN 1.077 nan 8.150 nan 0.000 0.442 263 A N -0.396 122.433 122.820 0.016 0.000 1.972 263 A HA -0.151 4.169 4.320 0.000 0.000 0.219 263 A C 1.843 179.444 177.584 0.029 0.000 1.169 263 A CA 1.658 53.724 52.037 0.047 0.000 0.635 263 A CB -0.383 18.675 19.000 0.098 0.000 0.810 263 A HN 0.639 nan 8.150 nan 0.000 0.446 264 E N -1.135 119.065 120.200 0.000 0.000 2.447 264 E HA 0.149 4.500 4.350 0.000 0.000 0.195 264 E C 1.461 178.059 176.600 -0.004 0.000 1.028 264 E CA 0.210 56.609 56.400 -0.001 0.000 0.876 264 E CB 0.228 29.917 29.700 -0.019 0.000 0.885 264 E HN 0.587 nan 8.360 nan 0.000 0.500 265 G N 1.502 110.297 108.800 -0.007 0.000 3.157 265 G HA2 -0.087 3.874 3.960 0.000 0.000 0.206 265 G HA3 -0.087 3.874 3.960 0.000 0.000 0.206 265 G C 0.935 175.833 174.900 -0.002 0.000 1.903 265 G CA 0.197 45.292 45.100 -0.008 0.000 0.771 265 G HN 0.188 nan 8.290 nan 0.000 0.750 266 E N 0.224 120.421 120.200 -0.005 0.000 2.097 266 E HA -0.132 4.218 4.350 0.000 0.000 0.196 266 E C 1.837 178.437 176.600 0.001 0.000 1.000 266 E CA 1.149 57.546 56.400 -0.004 0.000 0.804 266 E CB -0.348 29.347 29.700 -0.009 0.000 0.740 266 E HN 0.308 nan 8.360 nan 0.000 0.454 267 L N 0.879 122.107 121.223 0.008 0.000 2.685 267 L HA 0.198 4.539 4.340 0.000 0.000 0.233 267 L C 0.500 177.385 176.870 0.025 0.000 1.173 267 L CA -0.607 54.243 54.840 0.017 0.000 0.961 267 L CB 0.053 42.131 42.059 0.031 0.000 1.217 267 L HN -0.028 nan 8.230 nan 0.000 0.478 268 K N 1.110 121.522 120.400 0.020 0.000 2.472 268 K HA 0.196 4.516 4.320 0.000 0.000 0.280 268 K C 1.189 177.802 176.600 0.023 0.000 1.028 268 K CA 1.244 57.545 56.287 0.024 0.000 1.045 268 K CB 0.270 32.779 32.500 0.017 0.000 0.902 268 K HN 0.248 nan 8.250 nan 0.000 0.478 269 G N 3.732 112.550 108.800 0.029 0.000 2.268 269 G HA2 -0.241 3.720 3.960 0.000 0.000 0.240 269 G HA3 -0.241 3.720 3.960 0.000 0.000 0.240 269 G C 0.591 175.506 174.900 0.026 0.000 1.010 269 G CA 0.226 45.340 45.100 0.023 0.000 0.618 269 G HN 0.490 nan 8.290 nan 0.000 0.516 270 I N -0.455 120.133 120.570 0.030 0.000 2.947 270 I HA 0.430 4.601 4.170 0.000 0.000 0.263 270 I C 0.912 177.065 176.117 0.060 0.000 1.130 270 I CA 0.448 61.767 61.300 0.033 0.000 1.448 270 I CB -0.432 37.577 38.000 0.015 0.000 1.222 270 I HN 0.258 nan 8.210 nan 0.000 0.453 271 L N 1.216 122.482 121.223 0.071 0.000 2.322 271 L HA 0.754 5.095 4.340 0.000 0.000 0.281 271 L C -0.248 176.690 176.870 0.112 0.000 1.014 271 L CA -0.254 54.648 54.840 0.103 0.000 0.815 271 L CB 1.278 43.405 42.059 0.113 0.000 1.247 271 L HN 0.121 nan 8.230 nan 0.000 0.421 272 A N 4.139 127.042 122.820 0.137 0.000 2.346 272 A HA 0.734 5.055 4.320 0.000 0.000 0.313 272 A C -1.934 175.783 177.584 0.221 0.000 1.140 272 A CA -0.462 51.671 52.037 0.161 0.000 0.826 272 A CB 1.092 20.184 19.000 0.153 0.000 1.332 272 A HN 0.747 nan 8.150 nan 0.000 0.457 273 Y N 0.342 120.687 120.300 0.075 0.000 2.354 273 Y HA 0.577 5.127 4.550 0.000 0.000 0.330 273 Y C -0.332 175.618 175.900 0.083 0.000 1.011 273 Y CA -0.234 57.907 58.100 0.067 0.000 1.099 273 Y CB 1.881 40.368 38.460 0.045 0.000 1.179 273 Y HN 0.758 nan 8.280 nan 0.000 0.442 274 S N 4.204 119.710 115.700 -0.322 0.000 2.521 274 S HA 0.424 4.894 4.470 0.000 0.000 0.295 274 S C -0.427 173.969 174.600 -0.339 0.000 1.098 274 S CA -0.547 57.535 58.200 -0.196 0.000 0.999 274 S CB 1.390 64.615 63.200 0.041 0.000 1.034 274 S HN 0.888 nan 8.310 nan 0.000 0.483 275 E N 1.669 121.758 120.200 -0.184 0.000 2.548 275 E HA 0.174 4.524 4.350 0.000 0.000 0.206 275 E C -0.413 176.161 176.600 -0.044 0.000 1.005 275 E CA -0.166 56.159 56.400 -0.124 0.000 0.951 275 E CB 0.505 30.183 29.700 -0.036 0.000 1.035 275 E HN 0.560 nan 8.360 nan 0.000 0.470 276 E N 1.895 122.077 120.200 -0.030 0.000 2.277 276 E HA 0.151 4.501 4.350 0.000 0.000 0.274 276 E C -2.179 174.429 176.600 0.013 0.000 1.022 276 E CA -2.230 54.160 56.400 -0.016 0.000 0.853 276 E CB 1.029 30.705 29.700 -0.041 0.000 1.086 276 E HN -0.022 nan 8.360 nan 0.000 0.397 277 P HA 0.220 nan 4.420 nan 0.000 0.225 277 P C -0.317 177.000 177.300 0.030 0.000 1.830 277 P CA 0.047 63.169 63.100 0.038 0.000 1.051 277 P CB -0.021 31.692 31.700 0.021 0.000 1.929 278 L N 1.849 123.099 121.223 0.044 0.000 2.448 278 L HA 0.626 4.966 4.340 0.000 0.000 0.258 278 L C 1.047 177.904 176.870 -0.022 0.000 1.104 278 L CA -1.177 53.634 54.840 -0.049 0.000 0.800 278 L CB 1.242 43.193 42.059 -0.180 0.000 1.241 278 L HN 0.048 nan 8.230 nan 0.000 0.472 279 V N -3.191 116.616 119.914 -0.177 0.000 3.155 279 V HA 0.393 4.513 4.120 0.000 0.000 0.313 279 V C 0.882 176.694 176.094 -0.470 0.000 1.162 279 V CA -0.037 62.164 62.300 -0.165 0.000 1.048 279 V CB 1.391 33.191 31.823 -0.039 0.000 1.092 279 V HN 0.903 nan 8.190 nan 0.000 0.447 280 S N 0.546 116.042 115.700 -0.340 0.000 2.372 280 S HA -0.231 4.239 4.470 0.000 0.000 0.227 280 S C 1.771 176.251 174.600 -0.200 0.000 1.044 280 S CA 1.740 59.764 58.200 -0.292 0.000 1.050 280 S CB -0.757 62.474 63.200 0.053 0.000 0.901 280 S HN 0.804 nan 8.310 nan 0.000 0.447 281 R N 1.633 122.041 120.500 -0.154 0.000 2.159 281 R HA -0.046 4.294 4.340 0.000 0.000 0.237 281 R C 1.570 177.761 176.300 -0.182 0.000 1.131 281 R CA 1.401 57.419 56.100 -0.137 0.000 0.982 281 R CB -1.053 29.181 30.300 -0.109 0.000 0.868 281 R HN 0.585 nan 8.270 nan 0.000 0.453 282 D N -0.521 119.714 120.400 -0.274 0.000 2.264 282 D HA -0.138 4.502 4.640 0.000 0.000 0.208 282 D C 1.066 177.044 176.300 -0.536 0.000 0.966 282 D CA 1.041 54.801 54.000 -0.400 0.000 0.864 282 D CB -0.068 40.424 40.800 -0.513 0.000 0.933 282 D HN 0.315 nan 8.370 nan 0.000 0.499 283 Y N 0.055 120.164 120.300 -0.318 0.000 2.457 283 Y HA 0.107 4.657 4.550 0.000 0.000 0.263 283 Y C 0.617 176.447 175.900 -0.117 0.000 1.164 283 Y CA -0.619 57.341 58.100 -0.233 0.000 1.274 283 Y CB -0.120 38.164 38.460 -0.293 0.000 1.097 283 Y HN -0.220 nan 8.280 nan 0.000 0.523 284 N N 0.921 119.609 118.700 -0.021 0.000 2.434 284 N HA 0.253 4.993 4.740 0.000 0.000 0.268 284 N C 0.965 176.515 175.510 0.067 0.000 1.256 284 N CA 1.531 54.597 53.050 0.028 0.000 0.914 284 N CB 0.290 38.756 38.487 -0.035 0.000 1.088 284 N HN 0.507 nan 8.380 nan 0.000 0.478 285 G N 1.463 110.346 108.800 0.139 0.000 2.201 285 G HA2 -0.243 3.718 3.960 0.000 0.000 0.212 285 G HA3 -0.243 3.718 3.960 0.000 0.000 0.212 285 G C 0.174 175.081 174.900 0.011 0.000 0.994 285 G CA 0.128 45.276 45.100 0.081 0.000 0.644 285 G HN 0.820 nan 8.290 nan 0.000 0.508 286 S N 1.083 116.810 115.700 0.044 0.000 2.525 286 S HA 0.424 4.894 4.470 0.000 0.000 0.285 286 S C 1.800 176.390 174.600 -0.015 0.000 1.283 286 S CA 1.377 59.604 58.200 0.044 0.000 1.072 286 S CB 0.804 64.117 63.200 0.187 0.000 0.867 286 S HN 1.220 nan 8.310 nan 0.000 0.492 287 T N 1.960 116.441 114.554 -0.121 0.000 3.081 287 T HA 0.181 4.531 4.350 0.000 0.000 0.250 287 T C 0.765 175.391 174.700 -0.124 0.000 1.100 287 T CA 0.285 62.207 62.100 -0.296 0.000 1.038 287 T CB -0.637 67.833 68.868 -0.663 0.000 0.962 287 T HN 0.600 nan 8.240 nan 0.000 0.516 288 V N -0.276 119.632 119.914 -0.010 0.000 3.264 288 V HA 0.501 4.621 4.120 0.000 0.000 0.304 288 V C 1.214 177.361 176.094 0.087 0.000 1.086 288 V CA -0.416 61.909 62.300 0.042 0.000 1.090 288 V CB 1.045 32.913 31.823 0.075 0.000 1.112 288 V HN 0.196 nan 8.190 nan 0.000 0.472 289 S N 0.421 116.172 115.700 0.085 0.000 2.478 289 S HA 0.162 4.632 4.470 0.000 0.000 0.222 289 S C 0.810 175.479 174.600 0.114 0.000 1.008 289 S CA 0.905 59.164 58.200 0.098 0.000 0.928 289 S CB 0.026 63.258 63.200 0.052 0.000 0.781 289 S HN 1.024 nan 8.310 nan 0.000 0.518 290 S N 0.666 116.442 115.700 0.126 0.000 2.592 290 S HA 0.447 4.917 4.470 0.000 0.000 0.275 290 S C -1.423 173.261 174.600 0.140 0.000 1.169 290 S CA -0.520 57.767 58.200 0.146 0.000 0.958 290 S CB 1.481 64.783 63.200 0.170 0.000 1.095 290 S HN 0.051 nan 8.310 nan 0.000 0.471 291 T N 5.599 120.226 114.554 0.121 0.000 2.833 291 T HA 0.413 4.763 4.350 0.000 0.000 0.297 291 T C -0.126 174.605 174.700 0.052 0.000 1.015 291 T CA -0.524 61.646 62.100 0.118 0.000 0.963 291 T CB 0.357 69.331 68.868 0.177 0.000 0.955 291 T HN 0.551 nan 8.240 nan 0.000 0.449 292 I N 3.259 123.836 120.570 0.011 0.000 2.598 292 I HA 0.050 4.220 4.170 0.000 0.000 0.284 292 I C 0.974 177.022 176.117 -0.114 0.000 1.140 292 I CA -0.046 61.188 61.300 -0.110 0.000 1.420 292 I CB 0.204 38.175 38.000 -0.047 0.000 1.387 292 I HN 0.695 nan 8.210 nan 0.000 0.553 293 D N 6.648 126.974 120.400 -0.124 0.000 2.522 293 D HA 0.259 4.899 4.640 0.000 0.000 0.218 293 D C 1.062 177.282 176.300 -0.132 0.000 1.149 293 D CA -0.168 53.811 54.000 -0.034 0.000 0.981 293 D CB 1.014 41.818 40.800 0.007 0.000 1.041 293 D HN 0.664 nan 8.370 nan 0.000 0.518 294 A N 3.927 126.599 122.820 -0.247 0.000 1.927 294 A HA -0.202 4.118 4.320 0.000 0.000 0.220 294 A C 2.225 179.756 177.584 -0.087 0.000 1.185 294 A CA 1.024 52.933 52.037 -0.213 0.000 0.639 294 A CB -0.425 18.312 19.000 -0.438 0.000 0.820 294 A HN 0.687 nan 8.150 nan 0.000 0.451 295 L N -0.461 120.722 121.223 -0.068 0.000 2.353 295 L HA -0.125 4.216 4.340 0.000 0.000 0.220 295 L C 2.252 179.108 176.870 -0.024 0.000 1.133 295 L CA 1.204 56.029 54.840 -0.026 0.000 0.798 295 L CB -0.220 41.836 42.059 -0.004 0.000 0.922 295 L HN 0.304 nan 8.230 nan 0.000 0.445 296 S N -1.720 113.954 115.700 -0.043 0.000 2.524 296 S HA 0.018 4.488 4.470 0.000 0.000 0.216 296 S C 0.876 175.438 174.600 -0.063 0.000 0.987 296 S CA -0.021 58.146 58.200 -0.056 0.000 0.909 296 S CB 0.032 63.179 63.200 -0.089 0.000 0.781 296 S HN 0.326 nan 8.310 nan 0.000 0.521 297 T N 3.646 118.164 114.554 -0.060 0.000 2.871 297 T HA 0.231 4.581 4.350 0.000 0.000 0.296 297 T C -0.138 174.540 174.700 -0.037 0.000 0.998 297 T CA 0.871 62.940 62.100 -0.051 0.000 1.162 297 T CB 0.055 68.907 68.868 -0.026 0.000 0.947 297 T HN 0.217 nan 8.240 nan 0.000 0.536 298 M N 2.574 122.150 119.600 -0.040 0.000 2.593 298 M HA 0.644 5.124 4.480 0.000 0.000 0.290 298 M C -1.253 175.024 176.300 -0.039 0.000 1.244 298 M CA -1.060 54.219 55.300 -0.035 0.000 0.857 298 M CB 2.723 35.304 32.600 -0.031 0.000 1.738 298 M HN 0.221 nan 8.290 nan 0.000 0.461 299 V N 2.087 121.978 119.914 -0.039 0.000 2.808 299 V HA 0.603 4.723 4.120 0.000 0.000 0.308 299 V C -1.587 174.486 176.094 -0.035 0.000 1.099 299 V CA -0.681 61.591 62.300 -0.046 0.000 0.920 299 V CB 2.535 34.319 31.823 -0.065 0.000 1.014 299 V HN 0.722 nan 8.190 nan 0.000 0.425 300 I N 3.204 123.755 120.570 -0.031 0.000 2.498 300 I HA 0.679 4.850 4.170 0.000 0.000 0.290 300 I C 0.123 176.226 176.117 -0.023 0.000 1.032 300 I CA 0.272 61.558 61.300 -0.023 0.000 1.073 300 I CB 1.495 39.484 38.000 -0.018 0.000 1.251 300 I HN 0.793 nan 8.210 nan 0.000 0.426 301 D N 5.343 125.730 120.400 -0.020 0.000 2.772 301 D HA -0.179 4.461 4.640 0.000 0.000 0.233 301 D C 1.254 177.540 176.300 -0.023 0.000 1.143 301 D CA 1.851 55.840 54.000 -0.018 0.000 0.700 301 D CB -0.980 39.812 40.800 -0.013 0.000 1.076 301 D HN 1.345 nan 8.370 nan 0.000 0.430 302 G N -0.321 108.460 108.800 -0.032 0.000 2.530 302 G HA2 -0.471 3.490 3.960 0.000 0.000 0.247 302 G HA3 -0.471 3.490 3.960 0.000 0.000 0.247 302 G C 1.182 176.051 174.900 -0.052 0.000 1.067 302 G CA 1.049 46.124 45.100 -0.042 0.000 0.650 302 G HN 0.553 nan 8.290 nan 0.000 0.531 303 K N -0.633 119.745 120.400 -0.036 0.000 2.360 303 K HA 0.410 4.730 4.320 0.000 0.000 0.196 303 K C 0.929 177.513 176.600 -0.027 0.000 1.049 303 K CA 0.067 56.335 56.287 -0.031 0.000 1.049 303 K CB 0.638 33.130 32.500 -0.012 0.000 0.881 303 K HN 0.468 nan 8.250 nan 0.000 0.542 304 M N 2.051 121.635 119.600 -0.027 0.000 2.167 304 M HA 0.253 4.733 4.480 0.000 0.000 0.333 304 M C -1.415 174.868 176.300 -0.027 0.000 1.030 304 M CA -0.524 54.766 55.300 -0.017 0.000 0.963 304 M CB 1.610 34.204 32.600 -0.010 0.000 1.589 304 M HN -0.197 nan 8.290 nan 0.000 0.431 305 V N 5.237 125.139 119.914 -0.019 0.000 2.815 305 V HA 0.648 4.768 4.120 0.000 0.000 0.314 305 V C -1.365 174.729 176.094 -0.000 0.000 1.064 305 V CA -0.627 61.658 62.300 -0.024 0.000 0.952 305 V CB 2.317 34.116 31.823 -0.040 0.000 1.020 305 V HN 0.935 nan 8.190 nan 0.000 0.439 306 K N 4.161 124.554 120.400 -0.013 0.000 2.463 306 K HA 0.727 5.048 4.320 0.000 0.000 0.255 306 K C -2.099 174.478 176.600 -0.038 0.000 0.942 306 K CA -0.518 55.761 56.287 -0.013 0.000 0.814 306 K CB 1.977 34.461 32.500 -0.027 0.000 1.122 306 K HN 0.536 nan 8.250 nan 0.000 0.425 307 V N 4.477 124.367 119.914 -0.041 0.000 2.487 307 V HA 0.385 4.505 4.120 0.000 0.000 0.298 307 V C -0.698 175.249 176.094 -0.245 0.000 1.028 307 V CA -0.898 61.301 62.300 -0.168 0.000 0.860 307 V CB 1.862 33.543 31.823 -0.236 0.000 0.991 307 V HN 0.535 nan 8.190 nan 0.000 0.427 308 V N 3.666 123.399 119.914 -0.303 0.000 2.417 308 V HA 0.660 4.780 4.120 0.000 0.000 0.291 308 V C 0.020 175.849 176.094 -0.442 0.000 1.024 308 V CA -0.178 61.920 62.300 -0.336 0.000 0.861 308 V CB 1.790 33.420 31.823 -0.323 0.000 0.985 308 V HN 0.857 nan 8.190 nan 0.000 0.436 309 S N 3.961 119.417 115.700 -0.406 0.000 2.538 309 S HA 0.681 5.151 4.470 0.000 0.000 0.288 309 S C -1.368 173.097 174.600 -0.225 0.000 1.108 309 S CA -0.582 57.433 58.200 -0.309 0.000 0.971 309 S CB 0.906 63.984 63.200 -0.203 0.000 1.041 309 S HN 0.549 nan 8.310 nan 0.000 0.483 310 W N 3.700 124.889 121.300 -0.185 0.000 2.375 310 W HA 0.629 5.290 4.660 0.000 0.000 0.336 310 W C -0.458 176.051 176.519 -0.017 0.000 1.160 310 W CA -0.426 56.751 57.345 -0.279 0.000 1.266 310 W CB 0.778 29.628 29.460 -1.016 0.000 1.195 310 W HN 0.689 nan 8.180 nan 0.000 0.599 311 Y N -0.360 119.990 120.300 0.085 0.000 2.424 311 Y HA 0.236 4.786 4.550 0.000 0.000 0.323 311 Y C -1.128 174.814 175.900 0.071 0.000 1.174 311 Y CA -1.580 56.561 58.100 0.068 0.000 1.060 311 Y CB 0.901 39.399 38.460 0.062 0.000 1.314 311 Y HN 0.300 nan 8.280 nan 0.000 0.439 312 D N 4.270 124.759 120.400 0.150 0.000 2.393 312 D HA 0.032 4.673 4.640 0.000 0.000 0.232 312 D C 0.641 177.018 176.300 0.130 0.000 1.192 312 D CA -0.050 53.997 54.000 0.079 0.000 0.882 312 D CB 0.584 41.466 40.800 0.138 0.000 1.038 312 D HN 0.832 nan 8.370 nan 0.000 0.499 313 N N 3.452 122.153 118.700 0.002 0.000 2.348 313 N HA -0.196 4.544 4.740 0.000 0.000 0.185 313 N C 0.738 176.357 175.510 0.182 0.000 1.019 313 N CA 0.981 54.110 53.050 0.131 0.000 0.880 313 N CB 0.144 38.607 38.487 -0.039 0.000 0.965 313 N HN 0.583 nan 8.380 nan 0.000 0.437 314 E N 0.381 120.682 120.200 0.168 0.000 2.065 314 E HA 0.016 4.367 4.350 0.000 0.000 0.191 314 E C 1.719 178.430 176.600 0.185 0.000 0.960 314 E CA 1.073 57.590 56.400 0.195 0.000 0.824 314 E CB -0.129 29.725 29.700 0.258 0.000 0.793 314 E HN 0.282 nan 8.360 nan 0.000 0.459 315 T N 0.787 115.422 114.554 0.134 0.000 2.737 315 T HA -0.108 4.243 4.350 0.000 0.000 0.265 315 T C 1.933 176.747 174.700 0.190 0.000 1.038 315 T CA 1.282 63.441 62.100 0.098 0.000 1.144 315 T CB -0.642 68.229 68.868 0.005 0.000 0.866 315 T HN 0.326 nan 8.240 nan 0.000 0.434 316 G N 0.019 108.923 108.800 0.173 0.000 2.433 316 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 316 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 316 G C 1.402 176.430 174.900 0.213 0.000 1.186 316 G CA 0.787 45.988 45.100 0.168 0.000 0.779 316 G HN 0.515 nan 8.290 nan 0.000 0.543 317 Y N 1.958 122.341 120.300 0.138 0.000 2.128 317 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 317 Y C 3.182 179.140 175.900 0.096 0.000 1.154 317 Y CA 1.913 60.081 58.100 0.112 0.000 1.149 317 Y CB -0.221 38.312 38.460 0.123 0.000 0.976 317 Y HN 0.229 nan 8.280 nan 0.000 0.505 318 S N -0.650 115.182 115.700 0.220 0.000 2.370 318 S HA -0.235 4.236 4.470 0.000 0.000 0.226 318 S C 1.810 176.392 174.600 -0.031 0.000 1.033 318 S CA 1.429 59.683 58.200 0.091 0.000 1.011 318 S CB -0.561 62.701 63.200 0.104 0.000 0.852 318 S HN 0.621 nan 8.310 nan 0.000 0.457 319 H N 0.726 119.772 119.070 -0.041 0.000 2.387 319 H HA 0.057 4.613 4.556 0.000 0.000 0.299 319 H C 2.297 177.566 175.328 -0.100 0.000 1.090 319 H CA 1.033 57.047 56.048 -0.057 0.000 1.332 319 H CB 0.093 29.838 29.762 -0.029 0.000 1.386 319 H HN 0.156 nan 8.280 nan 0.000 0.516 320 R N 0.569 121.045 120.500 -0.040 0.000 2.092 320 R HA -0.073 4.267 4.340 0.000 0.000 0.231 320 R C 2.479 178.646 176.300 -0.223 0.000 1.119 320 R CA 0.431 56.444 56.100 -0.145 0.000 0.970 320 R CB -0.913 29.258 30.300 -0.215 0.000 0.864 320 R HN 0.176 nan 8.270 nan 0.000 0.440 321 V N 0.662 120.395 119.914 -0.301 0.000 2.287 321 V HA -0.212 3.909 4.120 0.000 0.000 0.248 321 V C 2.556 178.557 176.094 -0.155 0.000 1.053 321 V CA 1.674 63.825 62.300 -0.248 0.000 1.027 321 V CB -0.505 31.200 31.823 -0.198 0.000 0.646 321 V HN 0.019 nan 8.190 nan 0.000 0.447 322 V N 0.129 119.956 119.914 -0.145 0.000 2.343 322 V HA -0.245 3.875 4.120 0.000 0.000 0.247 322 V C 2.292 178.326 176.094 -0.099 0.000 1.051 322 V CA 2.127 64.348 62.300 -0.131 0.000 1.036 322 V CB -0.743 30.973 31.823 -0.179 0.000 0.654 322 V HN 0.558 nan 8.190 nan 0.000 0.451 323 D N -0.029 120.320 120.400 -0.085 0.000 2.123 323 D HA -0.168 4.472 4.640 0.000 0.000 0.196 323 D C 1.977 178.253 176.300 -0.041 0.000 0.992 323 D CA 1.230 55.200 54.000 -0.049 0.000 0.833 323 D CB -0.292 40.481 40.800 -0.045 0.000 0.954 323 D HN 0.355 nan 8.370 nan 0.000 0.455 324 L N 0.834 122.007 121.223 -0.084 0.000 2.083 324 L HA -0.044 4.296 4.340 0.000 0.000 0.209 324 L C 2.115 178.948 176.870 -0.063 0.000 1.083 324 L CA 1.597 56.388 54.840 -0.081 0.000 0.752 324 L CB -0.708 41.272 42.059 -0.131 0.000 0.899 324 L HN -0.036 nan 8.230 nan 0.000 0.433 325 A N -0.488 122.282 122.820 -0.083 0.000 1.902 325 A HA -0.100 4.220 4.320 0.000 0.000 0.217 325 A C 2.448 179.989 177.584 -0.071 0.000 1.181 325 A CA 1.801 53.784 52.037 -0.089 0.000 0.623 325 A CB -1.143 17.799 19.000 -0.096 0.000 0.818 325 A HN 0.554 nan 8.150 nan 0.000 0.443 326 A N -1.693 121.099 122.820 -0.046 0.000 1.898 326 A HA -0.076 4.244 4.320 0.000 0.000 0.216 326 A C 2.147 179.720 177.584 -0.018 0.000 1.181 326 A CA 1.615 53.633 52.037 -0.033 0.000 0.620 326 A CB -0.783 18.205 19.000 -0.019 0.000 0.819 326 A HN 0.701 nan 8.150 nan 0.000 0.442 327 Y N 0.444 120.678 120.300 -0.110 0.000 2.145 327 Y HA -0.170 4.381 4.550 0.000 0.000 0.286 327 Y C 2.027 177.837 175.900 -0.151 0.000 1.145 327 Y CA 1.801 59.835 58.100 -0.110 0.000 1.148 327 Y CB -0.243 38.144 38.460 -0.122 0.000 0.981 327 Y HN 0.258 nan 8.280 nan 0.000 0.507 328 I N -0.078 120.384 120.570 -0.179 0.000 2.286 328 I HA -0.345 3.825 4.170 0.000 0.000 0.248 328 I C 2.600 178.609 176.117 -0.181 0.000 1.115 328 I CA 1.234 62.316 61.300 -0.363 0.000 1.392 328 I CB -0.672 37.102 38.000 -0.378 0.000 1.065 328 I HN 0.355 nan 8.210 nan 0.000 0.418 329 A N 0.616 123.358 122.820 -0.129 0.000 1.898 329 A HA -0.211 4.109 4.320 0.000 0.000 0.216 329 A C 2.455 179.984 177.584 -0.091 0.000 1.181 329 A CA 1.934 53.921 52.037 -0.082 0.000 0.620 329 A CB -0.811 18.148 19.000 -0.069 0.000 0.819 329 A HN 0.521 nan 8.150 nan 0.000 0.442 330 S N -0.696 114.920 115.700 -0.141 0.000 2.469 330 S HA -0.087 4.383 4.470 0.000 0.000 0.238 330 S C 1.397 175.908 174.600 -0.149 0.000 0.998 330 S CA 1.277 59.391 58.200 -0.144 0.000 0.957 330 S CB -0.153 62.941 63.200 -0.177 0.000 0.764 330 S HN 0.386 nan 8.310 nan 0.000 0.514 331 K N 1.501 121.808 120.400 -0.155 0.000 2.404 331 K HA 0.331 4.651 4.320 0.000 0.000 0.194 331 K C 0.951 177.548 176.600 -0.005 0.000 1.023 331 K CA 0.557 56.799 56.287 -0.074 0.000 1.094 331 K CB -0.216 32.291 32.500 0.012 0.000 0.841 331 K HN 0.604 nan 8.250 nan 0.000 0.523 332 G N 1.362 110.157 108.800 -0.009 0.000 3.190 332 G HA2 -0.130 3.831 3.960 0.000 0.000 0.686 332 G HA3 -0.130 3.831 3.960 0.000 0.000 0.686 332 G C -1.146 173.777 174.900 0.038 0.000 1.033 332 G CA -0.880 44.224 45.100 0.007 0.000 0.797 332 G HN 0.006 nan 8.290 nan 0.000 0.567 333 L N 0.000 121.239 121.223 0.026 0.000 2.949 333 L HA 0.000 4.340 4.340 0.000 0.000 0.249 333 L CA 0.000 54.864 54.840 0.040 0.000 0.813 333 L CB 0.000 42.074 42.059 0.025 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502