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 3cm5_1_A DATA FIRST_RESID 5 DATA SEQUENCE HCPFDTLLIL DFETTSDAAN QDYPCEVIQF AIVAYDVPND KIREDISFNK DATA SEQUENCE YVKPVLNRTL TKNCVDFTGI PQRSIDTADT FDVVYEQFQQ WLITLGLEEG DATA SEQUENCE KFAFVCDSRQ DLWRIAQYQM KLSNIQMPAF FRQYINLYKI FTNEMDRMGP DATA SEQUENCE KELSATTNIG KMNEYYDLPT IGRAHDAMDD CLNIATILQR MINMGAKVTV DATA SEQUENCE NELLTCCASW RRQPLVYNKE WRSSFMDAGK IFERVLPLVV TTIRAGDFRL DATA SEQUENCE EMYGVCRYCR KGMDVCGTSH QQTPHDLYKN EEDPIHFAKI AGYY 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.358 175.328 0.051 0.000 0.993 5 H CA 0.000 56.074 56.048 0.043 0.000 1.023 5 H CB 0.000 29.778 29.762 0.027 0.000 1.292 6 C N 5.366 124.705 119.300 0.065 0.000 2.637 6 C HA 0.380 4.841 4.460 0.002 0.000 0.418 6 C C -0.987 174.057 174.990 0.090 0.000 1.319 6 C CA -0.939 58.120 59.018 0.068 0.000 1.949 6 C CB 0.098 27.934 27.740 0.160 0.000 2.639 6 C HN 0.877 nan 8.230 nan 0.000 0.594 7 P HA 0.167 nan 4.420 nan 0.000 0.253 7 P C -0.388 176.734 177.300 -0.297 0.000 1.260 7 P CA 0.391 63.409 63.100 -0.136 0.000 0.800 7 P CB -0.201 31.351 31.700 -0.247 0.000 1.162 8 F N 0.141 120.182 119.950 0.151 0.000 2.458 8 F HA 0.303 4.831 4.527 0.002 0.000 0.330 8 F C 1.542 177.415 175.800 0.121 0.000 1.082 8 F CA -0.641 57.441 58.000 0.137 0.000 0.995 8 F CB 1.085 40.167 39.000 0.136 0.000 1.170 8 F HN -0.307 nan 8.300 nan 0.000 0.478 9 D N -0.113 120.466 120.400 0.298 0.000 2.305 9 D HA -0.029 4.612 4.640 0.002 0.000 0.206 9 D C 0.603 176.990 176.300 0.146 0.000 0.974 9 D CA 1.131 55.231 54.000 0.168 0.000 0.871 9 D CB 0.530 41.393 40.800 0.104 0.000 0.947 9 D HN 0.447 nan 8.370 nan 0.000 0.516 10 T N -0.022 114.654 114.554 0.203 0.000 3.032 10 T HA 0.512 4.863 4.350 0.002 0.000 0.312 10 T C -1.487 173.307 174.700 0.156 0.000 1.078 10 T CA -0.694 61.486 62.100 0.133 0.000 1.028 10 T CB 0.854 69.738 68.868 0.026 0.000 1.091 10 T HN -0.163 nan 8.240 nan 0.000 0.457 11 L N 4.987 126.319 121.223 0.181 0.000 2.322 11 L HA 0.603 4.944 4.340 0.002 0.000 0.281 11 L C -0.566 176.358 176.870 0.090 0.000 1.014 11 L CA -1.029 53.883 54.840 0.119 0.000 0.815 11 L CB 1.809 43.978 42.059 0.185 0.000 1.247 11 L HN 0.516 nan 8.230 nan 0.000 0.421 12 L N 4.790 125.999 121.223 -0.023 0.000 2.276 12 L HA 0.434 4.775 4.340 0.002 0.000 0.286 12 L C -0.533 176.443 176.870 0.178 0.000 1.024 12 L CA -0.632 54.225 54.840 0.029 0.000 0.826 12 L CB 1.639 43.546 42.059 -0.254 0.000 1.211 12 L HN 0.457 nan 8.230 nan 0.000 0.422 13 I N 4.846 125.529 120.570 0.187 0.000 2.337 13 I HA 0.250 4.421 4.170 0.002 0.000 0.291 13 I C -0.103 176.121 176.117 0.178 0.000 1.046 13 I CA 0.316 61.709 61.300 0.155 0.000 1.324 13 I CB 1.021 39.071 38.000 0.082 0.000 1.409 13 I HN 0.434 nan 8.210 nan 0.000 0.494 14 L N 6.452 127.757 121.223 0.137 0.000 2.346 14 L HA 0.682 5.023 4.340 0.002 0.000 0.276 14 L C -1.517 175.234 176.870 -0.198 0.000 1.006 14 L CA -0.383 54.449 54.840 -0.014 0.000 0.817 14 L CB 1.799 43.803 42.059 -0.091 0.000 1.272 14 L HN 0.553 nan 8.230 nan 0.000 0.421 15 D N 2.645 122.886 120.400 -0.264 0.000 2.857 15 D HA 0.485 5.127 4.640 0.002 0.000 0.227 15 D C -1.507 174.592 176.300 -0.334 0.000 1.192 15 D CA -0.150 53.686 54.000 -0.273 0.000 0.857 15 D CB 1.708 42.450 40.800 -0.098 0.000 1.645 15 D HN 0.207 nan 8.370 nan 0.000 0.482 16 F N 1.179 121.084 119.950 -0.075 0.000 2.470 16 F HA 0.516 5.044 4.527 0.002 0.000 0.329 16 F C 0.671 176.471 175.800 -0.000 0.000 1.072 16 F CA -0.655 57.305 58.000 -0.066 0.000 0.989 16 F CB 1.446 40.344 39.000 -0.171 0.000 1.193 16 F HN 0.072 nan 8.300 nan 0.000 0.481 17 E N 0.294 120.653 120.200 0.266 0.000 2.244 17 E HA 0.516 4.867 4.350 0.002 0.000 0.266 17 E C -0.586 176.112 176.600 0.163 0.000 0.914 17 E CA -0.576 55.943 56.400 0.198 0.000 0.794 17 E CB 2.109 31.920 29.700 0.185 0.000 1.210 17 E HN 0.654 nan 8.360 nan 0.000 0.414 18 T N -2.634 111.991 114.554 0.118 0.000 2.887 18 T HA 0.475 4.826 4.350 0.002 0.000 0.292 18 T C 0.234 174.983 174.700 0.083 0.000 1.087 18 T CA -0.787 61.357 62.100 0.074 0.000 1.009 18 T CB 1.178 70.054 68.868 0.013 0.000 1.203 18 T HN 0.422 nan 8.240 nan 0.000 0.518 19 T N 0.146 114.762 114.554 0.103 0.000 2.906 19 T HA 0.490 4.841 4.350 0.002 0.000 0.320 19 T C 0.340 175.041 174.700 0.002 0.000 1.088 19 T CA 0.060 62.233 62.100 0.121 0.000 1.120 19 T CB -0.121 68.911 68.868 0.274 0.000 1.000 19 T HN 1.793 nan 8.240 nan 0.000 0.550 20 S N 0.077 115.597 115.700 -0.299 0.000 2.615 20 S HA 0.496 4.967 4.470 0.002 0.000 0.268 20 S C -2.164 171.895 174.600 -0.901 0.000 1.146 20 S CA -1.052 56.696 58.200 -0.754 0.000 0.818 20 S CB 1.937 64.895 63.200 -0.403 0.000 1.111 20 S HN 0.936 nan 8.310 nan 0.000 0.465 21 D N 0.149 119.991 120.400 -0.931 0.000 2.386 21 D HA 0.676 5.317 4.640 0.002 0.000 0.247 21 D C 1.006 177.116 176.300 -0.315 0.000 1.336 21 D CA 0.060 53.770 54.000 -0.483 0.000 0.976 21 D CB 1.389 41.981 40.800 -0.347 0.000 1.257 21 D HN 0.785 nan 8.370 nan 0.000 0.570 22 A N 3.596 126.255 122.820 -0.269 0.000 1.894 22 A HA -0.177 4.144 4.320 0.002 0.000 0.220 22 A C 1.940 179.437 177.584 -0.145 0.000 1.237 22 A CA 2.261 54.155 52.037 -0.237 0.000 0.660 22 A CB -0.797 18.066 19.000 -0.228 0.000 0.835 22 A HN 0.730 nan 8.150 nan 0.000 0.461 23 A N -1.374 121.380 122.820 -0.111 0.000 2.261 23 A HA 0.246 4.567 4.320 0.002 0.000 0.208 23 A C 0.610 178.156 177.584 -0.062 0.000 1.223 23 A CA 0.813 52.806 52.037 -0.073 0.000 0.833 23 A CB -0.690 18.273 19.000 -0.062 0.000 0.830 23 A HN 0.559 nan 8.150 nan 0.000 0.483 24 N N -1.057 117.607 118.700 -0.060 0.000 2.500 24 N HA 0.344 5.085 4.740 0.002 0.000 0.291 24 N C -0.110 175.417 175.510 0.028 0.000 1.092 24 N CA -0.329 52.703 53.050 -0.030 0.000 0.890 24 N CB 1.568 40.059 38.487 0.007 0.000 1.466 24 N HN -0.059 nan 8.380 nan 0.000 0.507 25 Q N 0.768 120.580 119.800 0.021 0.000 2.408 25 Q HA 0.188 4.529 4.340 0.002 0.000 0.205 25 Q C -0.448 175.675 176.000 0.204 0.000 0.919 25 Q CA 0.497 56.381 55.803 0.134 0.000 0.932 25 Q CB 0.227 29.069 28.738 0.173 0.000 1.058 25 Q HN 0.605 nan 8.270 nan 0.000 0.517 26 D N 0.271 120.738 120.400 0.112 0.000 2.845 26 D HA -0.029 4.613 4.640 0.002 0.000 0.235 26 D C -1.403 175.110 176.300 0.355 0.000 1.158 26 D CA -0.090 54.088 54.000 0.297 0.000 0.990 26 D CB -0.634 40.260 40.800 0.157 0.000 1.094 26 D HN 0.098 nan 8.370 nan 0.000 0.486 27 Y N 1.501 121.881 120.300 0.134 0.000 2.350 27 Y HA 0.367 4.918 4.550 0.002 0.000 0.338 27 Y C -2.130 173.792 175.900 0.036 0.000 0.961 27 Y CA -2.370 55.802 58.100 0.120 0.000 1.100 27 Y CB 2.146 40.636 38.460 0.050 0.000 1.179 27 Y HN 0.062 nan 8.280 nan 0.000 0.454 28 P HA 0.112 nan 4.420 nan 0.000 0.230 28 P C -0.384 176.951 177.300 0.058 0.000 1.791 28 P CA 0.016 63.095 63.100 -0.036 0.000 1.020 28 P CB -0.700 31.009 31.700 0.016 0.000 1.977 29 C N 1.872 121.209 119.300 0.062 0.000 2.378 29 C HA -0.020 4.441 4.460 0.002 0.000 0.395 29 C C 1.162 176.225 174.990 0.122 0.000 1.476 29 C CA 0.450 59.555 59.018 0.145 0.000 1.541 29 C CB -1.287 26.440 27.740 -0.023 0.000 2.524 29 C HN 0.478 nan 8.230 nan 0.000 0.595 30 E N 1.255 121.516 120.200 0.101 0.000 2.212 30 E HA 0.421 4.772 4.350 0.002 0.000 0.268 30 E C -0.797 175.788 176.600 -0.026 0.000 0.902 30 E CA -0.681 55.723 56.400 0.006 0.000 0.779 30 E CB 1.558 31.280 29.700 0.037 0.000 1.172 30 E HN 0.478 nan 8.360 nan 0.000 0.409 31 V N 4.412 124.240 119.914 -0.143 0.000 2.599 31 V HA -0.048 4.073 4.120 0.002 0.000 0.300 31 V C 1.115 177.281 176.094 0.120 0.000 1.034 31 V CA 0.880 63.133 62.300 -0.077 0.000 1.115 31 V CB -0.054 31.666 31.823 -0.173 0.000 0.934 31 V HN 0.669 nan 8.190 nan 0.000 0.485 32 I N 0.912 121.591 120.570 0.180 0.000 4.323 32 I HA 0.429 4.601 4.170 0.002 0.000 0.328 32 I C 0.588 176.919 176.117 0.358 0.000 1.310 32 I CA 0.241 61.687 61.300 0.245 0.000 1.186 32 I CB 0.481 38.596 38.000 0.191 0.000 1.130 32 I HN 0.608 nan 8.210 nan 0.000 0.411 33 Q N 1.444 121.445 119.800 0.335 0.000 2.345 33 Q HA 0.456 4.797 4.340 0.002 0.000 0.275 33 Q C -2.145 174.101 176.000 0.410 0.000 1.063 33 Q CA -0.720 55.262 55.803 0.299 0.000 0.819 33 Q CB 3.127 31.987 28.738 0.205 0.000 1.356 33 Q HN 0.356 nan 8.270 nan 0.000 0.418 34 F N 2.743 122.806 119.950 0.189 0.000 2.659 34 F HA 0.777 5.305 4.527 0.002 0.000 0.342 34 F C -1.419 174.444 175.800 0.104 0.000 1.168 34 F CA -0.661 57.512 58.000 0.287 0.000 1.003 34 F CB 1.137 40.422 39.000 0.475 0.000 1.267 34 F HN 0.670 nan 8.300 nan 0.000 0.463 35 A N 7.233 130.283 122.820 0.383 0.000 2.386 35 A HA 0.883 5.204 4.320 0.002 0.000 0.311 35 A C -1.431 176.245 177.584 0.153 0.000 1.068 35 A CA -0.672 51.456 52.037 0.151 0.000 0.743 35 A CB 1.594 20.605 19.000 0.019 0.000 1.258 35 A HN 0.728 nan 8.150 nan 0.000 0.429 36 I N 1.496 122.133 120.570 0.111 0.000 2.619 36 I HA 0.495 4.666 4.170 0.002 0.000 0.292 36 I C -1.003 175.198 176.117 0.140 0.000 1.100 36 I CA -0.950 60.445 61.300 0.159 0.000 1.043 36 I CB 2.185 40.333 38.000 0.246 0.000 1.239 36 I HN 0.420 nan 8.210 nan 0.000 0.420 37 V N 5.306 125.322 119.914 0.170 0.000 2.604 37 V HA 0.805 4.926 4.120 0.002 0.000 0.305 37 V C -0.107 176.117 176.094 0.216 0.000 1.043 37 V CA -0.326 62.081 62.300 0.178 0.000 0.888 37 V CB 1.872 33.763 31.823 0.113 0.000 0.995 37 V HN 0.840 nan 8.190 nan 0.000 0.429 38 A N 5.682 128.639 122.820 0.229 0.000 2.354 38 A HA 0.679 5.001 4.320 0.002 0.000 0.269 38 A C -1.252 176.450 177.584 0.197 0.000 1.109 38 A CA -0.210 51.939 52.037 0.186 0.000 0.800 38 A CB 0.456 19.530 19.000 0.122 0.000 1.045 38 A HN 1.144 nan 8.150 nan 0.000 0.489 39 Y N 1.490 121.813 120.300 0.038 0.000 2.361 39 Y HA 0.405 4.956 4.550 0.002 0.000 0.337 39 Y C -0.685 175.231 175.900 0.027 0.000 0.965 39 Y CA -1.055 57.064 58.100 0.032 0.000 1.091 39 Y CB 1.605 40.087 38.460 0.037 0.000 1.182 39 Y HN 0.687 nan 8.280 nan 0.000 0.450 40 D N 5.176 125.239 120.400 -0.562 0.000 2.339 40 D HA 0.180 4.821 4.640 0.002 0.000 0.241 40 D C 0.514 176.436 176.300 -0.631 0.000 1.183 40 D CA 0.235 53.977 54.000 -0.430 0.000 0.859 40 D CB 1.703 42.326 40.800 -0.296 0.000 1.067 40 D HN 0.515 nan 8.370 nan 0.000 0.484 41 V N 6.245 126.022 119.914 -0.230 0.000 2.256 41 V HA -0.058 4.064 4.120 0.002 0.000 0.240 41 V C -0.662 175.412 176.094 -0.034 0.000 1.036 41 V CA 1.022 63.301 62.300 -0.035 0.000 1.008 41 V CB -1.296 30.639 31.823 0.187 0.000 0.648 41 V HN 0.596 nan 8.190 nan 0.000 0.453 42 P HA -0.113 nan 4.420 nan 0.000 0.222 42 P C 0.863 178.139 177.300 -0.041 0.000 1.147 42 P CA 1.289 64.384 63.100 -0.008 0.000 0.790 42 P CB -0.127 31.570 31.700 -0.005 0.000 0.780 43 N N -0.501 118.141 118.700 -0.097 0.000 2.299 43 N HA -0.035 4.706 4.740 0.002 0.000 0.187 43 N C 0.045 175.483 175.510 -0.119 0.000 1.099 43 N CA 0.255 53.246 53.050 -0.099 0.000 0.867 43 N CB -0.457 37.966 38.487 -0.106 0.000 0.974 43 N HN 0.022 nan 8.380 nan 0.000 0.477 44 D N 1.127 121.420 120.400 -0.179 0.000 2.735 44 D HA -0.199 4.442 4.640 0.002 0.000 0.235 44 D C -0.721 175.493 176.300 -0.143 0.000 1.175 44 D CA 1.010 54.931 54.000 -0.132 0.000 0.683 44 D CB -0.842 39.984 40.800 0.045 0.000 1.008 44 D HN 0.069 nan 8.370 nan 0.000 0.416 45 K N 1.214 121.397 120.400 -0.362 0.000 2.507 45 K HA 0.531 4.852 4.320 0.002 0.000 0.251 45 K C -0.389 176.123 176.600 -0.148 0.000 0.943 45 K CA -0.679 55.510 56.287 -0.163 0.000 0.794 45 K CB 1.027 33.449 32.500 -0.130 0.000 1.188 45 K HN 0.199 nan 8.250 nan 0.000 0.428 46 I N 4.249 124.883 120.570 0.106 0.000 2.452 46 I HA 0.204 4.376 4.170 0.002 0.000 0.287 46 I C 0.371 176.537 176.117 0.081 0.000 1.079 46 I CA 0.059 61.477 61.300 0.195 0.000 1.387 46 I CB 0.669 38.780 38.000 0.184 0.000 1.404 46 I HN 0.292 nan 8.210 nan 0.000 0.522 47 R N 5.974 126.520 120.500 0.076 0.000 2.423 47 R HA 0.128 4.469 4.340 0.002 0.000 0.293 47 R C 0.421 176.767 176.300 0.076 0.000 1.196 47 R CA -0.226 55.903 56.100 0.049 0.000 1.262 47 R CB 0.476 30.785 30.300 0.015 0.000 1.116 47 R HN 0.643 nan 8.270 nan 0.000 0.566 48 E N 1.128 121.368 120.200 0.066 0.000 2.403 48 E HA -0.075 4.276 4.350 0.002 0.000 0.187 48 E C -0.029 176.607 176.600 0.060 0.000 1.073 48 E CA 0.236 56.676 56.400 0.067 0.000 0.888 48 E CB 0.201 29.930 29.700 0.049 0.000 1.035 48 E HN 0.499 nan 8.360 nan 0.000 0.471 49 D N 1.053 121.490 120.400 0.061 0.000 2.369 49 D HA 0.029 4.670 4.640 0.002 0.000 0.211 49 D C 0.546 176.908 176.300 0.102 0.000 1.077 49 D CA -0.202 53.835 54.000 0.061 0.000 0.842 49 D CB 0.242 41.065 40.800 0.037 0.000 0.947 49 D HN 0.269 nan 8.370 nan 0.000 0.509 50 I N 1.474 122.127 120.570 0.138 0.000 2.460 50 I HA 0.192 4.364 4.170 0.002 0.000 0.277 50 I C -0.444 175.904 176.117 0.386 0.000 1.057 50 I CA -0.250 61.197 61.300 0.244 0.000 1.179 50 I CB 1.292 39.371 38.000 0.133 0.000 1.329 50 I HN -0.187 nan 8.210 nan 0.000 0.478 51 S N 4.472 120.400 115.700 0.380 0.000 2.634 51 S HA 0.675 5.146 4.470 0.002 0.000 0.296 51 S C -1.090 173.391 174.600 -0.198 0.000 1.104 51 S CA -0.585 57.704 58.200 0.147 0.000 0.920 51 S CB 2.599 65.806 63.200 0.013 0.000 1.111 51 S HN 0.381 nan 8.310 nan 0.000 0.493 52 F N 2.088 121.644 119.950 -0.657 0.000 2.569 52 F HA 0.672 5.199 4.527 0.001 0.000 0.312 52 F C -0.937 174.579 175.800 -0.473 0.000 1.109 52 F CA -0.429 57.030 58.000 -0.901 0.000 0.919 52 F CB 1.510 39.665 39.000 -1.409 0.000 1.211 52 F HN 0.506 nan 8.300 nan 0.000 0.446 53 N N 4.774 122.927 118.700 -0.911 0.000 2.747 53 N HA 0.244 4.985 4.740 0.002 0.000 0.262 53 N C -2.027 173.067 175.510 -0.693 0.000 1.261 53 N CA -0.416 52.286 53.050 -0.581 0.000 0.809 53 N CB 0.867 39.129 38.487 -0.375 0.000 1.450 53 N HN 0.431 nan 8.380 nan 0.000 0.560 54 K N 2.035 122.071 120.400 -0.606 0.000 2.375 54 K HA 0.399 4.720 4.320 0.002 0.000 0.249 54 K C -0.681 175.789 176.600 -0.217 0.000 0.942 54 K CA -0.516 55.519 56.287 -0.421 0.000 0.806 54 K CB 1.428 33.710 32.500 -0.364 0.000 1.227 54 K HN 0.282 nan 8.250 nan 0.000 0.430 55 Y N -0.073 120.235 120.300 0.014 0.000 2.298 55 Y HA 0.327 4.878 4.550 0.002 0.000 0.329 55 Y C 0.555 176.535 175.900 0.134 0.000 1.293 55 Y CA -0.436 57.715 58.100 0.085 0.000 1.388 55 Y CB 0.922 39.414 38.460 0.052 0.000 1.309 55 Y HN 0.078 nan 8.280 nan 0.000 0.544 56 V N 2.140 122.277 119.914 0.371 0.000 2.623 56 V HA 0.242 4.363 4.120 0.002 0.000 0.304 56 V C -0.504 175.725 176.094 0.226 0.000 1.054 56 V CA -1.733 60.748 62.300 0.302 0.000 0.882 56 V CB 1.754 33.807 31.823 0.384 0.000 1.002 56 V HN 0.561 nan 8.190 nan 0.000 0.424 57 K N 6.405 126.912 120.400 0.178 0.000 2.349 57 K HA 0.342 4.663 4.320 0.002 0.000 0.289 57 K C -2.327 174.350 176.600 0.129 0.000 1.064 57 K CA -1.485 54.878 56.287 0.127 0.000 0.947 57 K CB 1.279 33.840 32.500 0.101 0.000 1.007 57 K HN 0.397 nan 8.250 nan 0.000 0.478 58 P HA -0.036 nan 4.420 nan 0.000 0.272 58 P C 0.552 177.894 177.300 0.070 0.000 1.230 58 P CA -0.229 62.925 63.100 0.090 0.000 0.788 58 P CB 0.977 32.730 31.700 0.088 0.000 0.949 59 V N -0.523 119.422 119.914 0.052 0.000 3.048 59 V HA 0.028 4.150 4.120 0.002 0.000 0.241 59 V C 2.193 178.301 176.094 0.022 0.000 1.129 59 V CA 0.491 62.813 62.300 0.036 0.000 1.128 59 V CB -1.277 30.564 31.823 0.030 0.000 0.849 59 V HN 0.252 nan 8.190 nan 0.000 0.475 60 L N 0.941 122.173 121.223 0.014 0.000 2.056 60 L HA 0.091 4.432 4.340 0.002 0.000 0.207 60 L C 0.653 177.532 176.870 0.015 0.000 1.078 60 L CA 1.751 56.593 54.840 0.004 0.000 0.749 60 L CB -0.467 41.584 42.059 -0.014 0.000 0.901 60 L HN 0.434 nan 8.230 nan 0.000 0.433 61 N N -0.665 118.056 118.700 0.036 0.000 2.762 61 N HA 0.202 4.943 4.740 0.002 0.000 0.252 61 N C 0.465 176.022 175.510 0.077 0.000 1.269 61 N CA -0.237 52.851 53.050 0.063 0.000 0.799 61 N CB 0.871 39.422 38.487 0.106 0.000 1.173 61 N HN -0.014 nan 8.380 nan 0.000 0.516 62 R N -0.427 120.107 120.500 0.056 0.000 2.152 62 R HA -0.003 4.338 4.340 0.002 0.000 0.232 62 R C 0.024 176.354 176.300 0.049 0.000 1.117 62 R CA 0.856 56.987 56.100 0.051 0.000 0.981 62 R CB -0.064 30.259 30.300 0.038 0.000 0.870 62 R HN 0.266 nan 8.270 nan 0.000 0.451 63 T N 1.843 116.428 114.554 0.052 0.000 2.749 63 T HA 0.339 4.691 4.350 0.002 0.000 0.287 63 T C -0.027 174.706 174.700 0.055 0.000 0.970 63 T CA -0.512 61.613 62.100 0.042 0.000 0.980 63 T CB 1.481 70.369 68.868 0.034 0.000 0.924 63 T HN 0.014 nan 8.240 nan 0.000 0.456 64 L N 4.310 125.558 121.223 0.042 0.000 2.360 64 L HA 0.252 4.593 4.340 0.002 0.000 0.276 64 L C 1.573 178.460 176.870 0.028 0.000 1.121 64 L CA -0.771 54.095 54.840 0.044 0.000 0.845 64 L CB 0.341 42.418 42.059 0.031 0.000 1.143 64 L HN 0.769 nan 8.230 nan 0.000 0.452 65 T N -0.498 114.069 114.554 0.022 0.000 2.908 65 T HA -0.062 4.289 4.350 0.002 0.000 0.325 65 T C 1.110 175.804 174.700 -0.010 0.000 1.092 65 T CA -0.277 61.822 62.100 -0.001 0.000 1.125 65 T CB 1.004 69.851 68.868 -0.036 0.000 1.016 65 T HN 0.729 nan 8.240 nan 0.000 0.550 66 K N 2.088 122.482 120.400 -0.010 0.000 2.057 66 K HA -0.217 4.104 4.320 0.002 0.000 0.207 66 K C 2.091 178.687 176.600 -0.008 0.000 1.049 66 K CA 1.991 58.274 56.287 -0.006 0.000 0.931 66 K CB -0.489 32.008 32.500 -0.005 0.000 0.714 66 K HN 0.895 nan 8.250 nan 0.000 0.440 67 N N 0.640 119.323 118.700 -0.029 0.000 2.223 67 N HA -0.187 4.554 4.740 0.002 0.000 0.185 67 N C 2.257 177.752 175.510 -0.025 0.000 1.016 67 N CA 1.373 54.401 53.050 -0.037 0.000 0.863 67 N CB -0.850 37.591 38.487 -0.078 0.000 0.983 67 N HN 0.297 nan 8.380 nan 0.000 0.429 68 C N 0.901 120.176 119.300 -0.041 0.000 2.446 68 C HA 0.049 4.510 4.460 0.002 0.000 0.277 68 C C 2.856 177.884 174.990 0.063 0.000 1.275 68 C CA 0.223 59.238 59.018 -0.006 0.000 1.727 68 C CB -1.212 26.504 27.740 -0.040 0.000 2.010 68 C HN 0.314 nan 8.230 nan 0.000 0.486 69 V N 1.543 121.479 119.914 0.036 0.000 2.332 69 V HA -0.183 3.938 4.120 0.002 0.000 0.248 69 V C 2.369 178.494 176.094 0.052 0.000 1.055 69 V CA 2.568 64.890 62.300 0.038 0.000 1.038 69 V CB -0.728 31.105 31.823 0.016 0.000 0.651 69 V HN 0.551 nan 8.190 nan 0.000 0.450 70 D N -0.652 119.781 120.400 0.056 0.000 2.084 70 D HA -0.177 4.464 4.640 0.002 0.000 0.194 70 D C 1.925 178.289 176.300 0.108 0.000 0.990 70 D CA 1.326 55.365 54.000 0.066 0.000 0.826 70 D CB -0.340 40.492 40.800 0.053 0.000 0.971 70 D HN 0.386 nan 8.370 nan 0.000 0.453 71 F N 1.560 121.471 119.950 -0.065 0.000 2.043 71 F HA -0.249 4.279 4.527 0.002 0.000 0.297 71 F C 2.583 178.356 175.800 -0.045 0.000 1.121 71 F CA 2.399 60.331 58.000 -0.114 0.000 1.199 71 F CB -0.762 38.115 39.000 -0.204 0.000 0.968 71 F HN 0.029 nan 8.300 nan 0.000 0.478 72 T N -2.978 111.609 114.554 0.055 0.000 3.057 72 T HA 0.266 4.617 4.350 0.002 0.000 0.254 72 T C 1.747 176.468 174.700 0.036 0.000 1.094 72 T CA 0.597 62.707 62.100 0.016 0.000 1.088 72 T CB -0.458 68.477 68.868 0.111 0.000 0.934 72 T HN 0.702 nan 8.240 nan 0.000 0.497 73 G N 1.756 110.578 108.800 0.036 0.000 2.187 73 G HA2 -0.245 3.717 3.960 0.002 0.000 0.261 73 G HA3 -0.245 3.717 3.960 0.002 0.000 0.261 73 G C 0.066 174.989 174.900 0.038 0.000 1.000 73 G CA 0.371 45.490 45.100 0.032 0.000 0.718 73 G HN 0.695 nan 8.290 nan 0.000 0.519 74 I N 2.677 123.275 120.570 0.047 0.000 2.337 74 I HA 0.250 4.421 4.170 0.002 0.000 0.291 74 I C -1.403 174.687 176.117 -0.045 0.000 1.046 74 I CA -2.045 59.264 61.300 0.015 0.000 1.324 74 I CB 1.090 39.127 38.000 0.062 0.000 1.409 74 I HN -0.037 nan 8.210 nan 0.000 0.494 75 P HA 0.088 nan 4.420 nan 0.000 0.277 75 P C 0.021 177.260 177.300 -0.102 0.000 1.240 75 P CA -0.418 62.639 63.100 -0.072 0.000 0.798 75 P CB 1.187 32.849 31.700 -0.063 0.000 0.979 76 Q N 2.592 122.355 119.800 -0.061 0.000 2.181 76 Q HA -0.211 4.131 4.340 0.002 0.000 0.205 76 Q C 2.252 178.212 176.000 -0.068 0.000 0.980 76 Q CA 2.032 57.804 55.803 -0.052 0.000 0.862 76 Q CB -0.523 28.201 28.738 -0.024 0.000 0.905 76 Q HN 0.492 nan 8.270 nan 0.000 0.429 77 R N -1.161 119.297 120.500 -0.071 0.000 2.148 77 R HA -0.006 4.335 4.340 0.002 0.000 0.227 77 R C 1.909 178.146 176.300 -0.105 0.000 1.103 77 R CA 1.605 57.665 56.100 -0.066 0.000 0.983 77 R CB -0.479 29.792 30.300 -0.049 0.000 0.874 77 R HN 0.073 nan 8.270 nan 0.000 0.451 78 S N 1.024 116.607 115.700 -0.195 0.000 2.428 78 S HA -0.027 4.444 4.470 0.002 0.000 0.230 78 S C 1.821 176.224 174.600 -0.328 0.000 1.014 78 S CA 1.176 59.158 58.200 -0.363 0.000 0.957 78 S CB -0.129 62.629 63.200 -0.738 0.000 0.784 78 S HN 0.569 nan 8.310 nan 0.000 0.499 79 I N -0.377 120.071 120.570 -0.203 0.000 2.703 79 I HA 0.117 4.288 4.170 0.002 0.000 0.259 79 I C 1.356 177.467 176.117 -0.010 0.000 1.151 79 I CA 1.095 62.352 61.300 -0.072 0.000 1.470 79 I CB -0.393 37.595 38.000 -0.020 0.000 1.112 79 I HN -0.142 nan 8.210 nan 0.000 0.437 80 D N 0.880 121.267 120.400 -0.022 0.000 2.182 80 D HA -0.178 4.463 4.640 0.002 0.000 0.201 80 D C 2.077 178.383 176.300 0.011 0.000 0.986 80 D CA 1.864 55.865 54.000 0.001 0.000 0.847 80 D CB -0.267 40.529 40.800 -0.006 0.000 0.942 80 D HN 0.389 nan 8.370 nan 0.000 0.467 81 T N -0.414 114.139 114.554 -0.000 0.000 3.113 81 T HA 0.286 4.637 4.350 0.002 0.000 0.256 81 T C 0.585 175.310 174.700 0.043 0.000 1.131 81 T CA 0.154 62.263 62.100 0.015 0.000 1.074 81 T CB -0.011 68.858 68.868 0.001 0.000 0.944 81 T HN 0.115 nan 8.240 nan 0.000 0.516 82 A N 0.703 123.559 122.820 0.060 0.000 2.252 82 A HA 0.554 4.875 4.320 0.002 0.000 0.305 82 A C -0.044 177.600 177.584 0.100 0.000 1.097 82 A CA -0.723 51.377 52.037 0.105 0.000 0.849 82 A CB 0.440 19.536 19.000 0.161 0.000 1.142 82 A HN 0.333 nan 8.150 nan 0.000 0.499 83 D N 0.303 120.772 120.400 0.114 0.000 2.348 83 D HA 0.405 5.046 4.640 0.002 0.000 0.249 83 D C 0.516 176.903 176.300 0.145 0.000 1.110 83 D CA 0.397 54.463 54.000 0.111 0.000 0.967 83 D CB 1.115 41.976 40.800 0.101 0.000 1.139 83 D HN 0.677 nan 8.370 nan 0.000 0.466 84 T N -1.620 113.017 114.554 0.139 0.000 2.828 84 T HA 0.065 4.417 4.350 0.002 0.000 0.290 84 T C 1.290 176.129 174.700 0.231 0.000 1.019 84 T CA -0.652 61.554 62.100 0.176 0.000 1.031 84 T CB 0.517 69.471 68.868 0.143 0.000 1.001 84 T HN 0.281 nan 8.240 nan 0.000 0.531 85 F N 2.199 122.233 119.950 0.139 0.000 2.091 85 F HA -0.188 4.340 4.527 0.003 0.000 0.299 85 F C 2.254 178.198 175.800 0.241 0.000 1.103 85 F CA 2.529 60.641 58.000 0.186 0.000 1.228 85 F CB -0.500 38.560 39.000 0.100 0.000 0.984 85 F HN 0.821 nan 8.300 nan 0.000 0.477 86 D N 0.020 120.565 120.400 0.242 0.000 2.133 86 D HA -0.202 4.440 4.640 0.002 0.000 0.195 86 D C 2.211 178.581 176.300 0.117 0.000 0.997 86 D CA 1.957 56.062 54.000 0.177 0.000 0.840 86 D CB -1.292 39.614 40.800 0.176 0.000 0.947 86 D HN 0.316 nan 8.370 nan 0.000 0.452 87 V N 0.821 120.799 119.914 0.106 0.000 2.270 87 V HA -0.216 3.905 4.120 0.002 0.000 0.245 87 V C 3.002 179.149 176.094 0.087 0.000 1.043 87 V CA 1.456 63.811 62.300 0.092 0.000 1.014 87 V CB -0.479 31.398 31.823 0.090 0.000 0.645 87 V HN 0.117 nan 8.190 nan 0.000 0.447 88 V N -0.675 119.294 119.914 0.091 0.000 2.287 88 V HA -0.327 3.794 4.120 0.002 0.000 0.248 88 V C 2.285 178.456 176.094 0.129 0.000 1.053 88 V CA 2.619 65.002 62.300 0.139 0.000 1.027 88 V CB -0.897 31.049 31.823 0.204 0.000 0.646 88 V HN 0.668 nan 8.190 nan 0.000 0.447 89 Y N 1.569 121.753 120.300 -0.192 0.000 2.315 89 Y HA -0.247 4.304 4.550 0.002 0.000 0.288 89 Y C 2.476 178.454 175.900 0.130 0.000 1.154 89 Y CA 2.056 60.099 58.100 -0.094 0.000 1.229 89 Y CB -0.193 37.994 38.460 -0.456 0.000 0.980 89 Y HN 0.451 nan 8.280 nan 0.000 0.540 90 E N 0.230 120.427 120.200 -0.005 0.000 2.072 90 E HA -0.211 4.140 4.350 0.002 0.000 0.191 90 E C 1.998 178.562 176.600 -0.060 0.000 0.985 90 E CA 1.945 58.314 56.400 -0.052 0.000 0.801 90 E CB -0.426 29.298 29.700 0.040 0.000 0.750 90 E HN 0.652 nan 8.360 nan 0.000 0.452 91 Q N -0.684 119.138 119.800 0.036 0.000 2.124 91 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 91 Q C 2.071 178.094 176.000 0.039 0.000 0.977 91 Q CA 1.528 57.395 55.803 0.106 0.000 0.850 91 Q CB -0.440 28.436 28.738 0.228 0.000 0.901 91 Q HN 0.411 nan 8.270 nan 0.000 0.429 92 F N 1.907 121.652 119.950 -0.342 0.000 2.095 92 F HA -0.265 4.263 4.527 0.002 0.000 0.298 92 F C 2.074 177.674 175.800 -0.334 0.000 1.104 92 F CA 1.841 59.356 58.000 -0.808 0.000 1.232 92 F CB -0.293 38.146 39.000 -0.936 0.000 0.987 92 F HN 0.008 nan 8.300 nan 0.000 0.475 93 Q N -0.349 119.055 119.800 -0.660 0.000 2.084 93 Q HA -0.268 4.073 4.340 0.002 0.000 0.202 93 Q C 2.259 178.040 176.000 -0.365 0.000 0.978 93 Q CA 1.845 57.281 55.803 -0.612 0.000 0.844 93 Q CB -0.364 28.146 28.738 -0.380 0.000 0.898 93 Q HN 0.464 nan 8.270 nan 0.000 0.426 94 Q N -0.065 119.613 119.800 -0.205 0.000 2.020 94 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 94 Q C 1.444 177.388 176.000 -0.093 0.000 0.982 94 Q CA 1.673 57.411 55.803 -0.107 0.000 0.838 94 Q CB -0.508 28.216 28.738 -0.024 0.000 0.899 94 Q HN 0.509 nan 8.270 nan 0.000 0.423 95 W N 0.282 121.436 121.300 -0.243 0.000 2.321 95 W HA -0.233 4.428 4.660 0.001 0.000 0.306 95 W C 1.512 177.854 176.519 -0.295 0.000 1.217 95 W CA 1.493 58.719 57.345 -0.199 0.000 1.257 95 W CB -0.422 28.972 29.460 -0.111 0.000 1.145 95 W HN 0.176 nan 8.180 nan 0.000 0.509 96 L N 0.636 121.599 121.223 -0.433 0.000 1.971 96 L HA -0.284 4.057 4.340 0.002 0.000 0.215 96 L C 2.649 179.179 176.870 -0.567 0.000 1.072 96 L CA 2.367 56.810 54.840 -0.660 0.000 0.758 96 L CB -1.346 40.318 42.059 -0.658 0.000 0.889 96 L HN 0.269 nan 8.230 nan 0.000 0.433 97 I N -1.830 118.511 120.570 -0.381 0.000 2.248 97 I HA -0.285 3.886 4.170 0.002 0.000 0.248 97 I C 2.232 178.172 176.117 -0.296 0.000 1.107 97 I CA 2.055 63.187 61.300 -0.279 0.000 1.373 97 I CB -0.988 36.910 38.000 -0.170 0.000 1.055 97 I HN 0.074 nan 8.210 nan 0.000 0.418 98 T N 1.211 115.570 114.554 -0.323 0.000 2.760 98 T HA -0.135 4.216 4.350 0.002 0.000 0.269 98 T C 1.533 176.006 174.700 -0.378 0.000 1.047 98 T CA 1.890 63.800 62.100 -0.316 0.000 1.139 98 T CB -0.356 68.316 68.868 -0.325 0.000 0.855 98 T HN 0.253 nan 8.240 nan 0.000 0.471 99 L N 0.362 121.267 121.223 -0.530 0.000 2.552 99 L HA 0.300 4.641 4.340 0.002 0.000 0.227 99 L C 1.860 178.511 176.870 -0.365 0.000 1.146 99 L CA 0.541 55.076 54.840 -0.508 0.000 0.858 99 L CB -1.292 40.342 42.059 -0.710 0.000 0.969 99 L HN 0.408 nan 8.230 nan 0.000 0.451 100 G N 0.620 109.233 108.800 -0.311 0.000 2.393 100 G HA2 -0.290 3.671 3.960 0.002 0.000 0.299 100 G HA3 -0.290 3.671 3.960 0.002 0.000 0.299 100 G C 0.289 175.056 174.900 -0.222 0.000 0.990 100 G CA 0.316 45.282 45.100 -0.224 0.000 1.118 100 G HN 0.318 nan 8.290 nan 0.000 0.513 101 L N -1.096 119.945 121.223 -0.304 0.000 2.416 101 L HA 0.504 4.845 4.340 0.002 0.000 0.262 101 L C 0.906 177.708 176.870 -0.114 0.000 1.093 101 L CA -0.791 53.882 54.840 -0.280 0.000 0.801 101 L CB 1.116 42.810 42.059 -0.609 0.000 1.191 101 L HN 0.285 nan 8.230 nan 0.000 0.459 102 E N 1.630 121.834 120.200 0.006 0.000 2.044 102 E HA 0.035 4.386 4.350 0.002 0.000 0.282 102 E C -0.313 176.386 176.600 0.165 0.000 1.031 102 E CA -0.378 56.061 56.400 0.066 0.000 0.824 102 E CB 0.618 30.348 29.700 0.049 0.000 1.076 102 E HN 0.447 nan 8.360 nan 0.000 0.395 103 E N 3.317 123.594 120.200 0.128 0.000 3.131 103 E HA -0.207 4.144 4.350 0.002 0.000 0.258 103 E C 0.774 177.219 176.600 -0.259 0.000 0.901 103 E CA 1.150 57.574 56.400 0.040 0.000 0.964 103 E CB -0.075 29.633 29.700 0.013 0.000 0.903 103 E HN 0.868 nan 8.360 nan 0.000 0.537 104 G N 4.723 113.136 108.800 -0.646 0.000 2.212 104 G HA2 -0.297 3.664 3.960 0.002 0.000 0.266 104 G HA3 -0.297 3.664 3.960 0.002 0.000 0.266 104 G C 0.768 175.676 174.900 0.012 0.000 0.978 104 G CA 0.449 45.195 45.100 -0.590 0.000 0.632 104 G HN 0.547 nan 8.290 nan 0.000 0.537 105 K N -0.139 120.344 120.400 0.140 0.000 2.493 105 K HA 0.422 4.743 4.320 0.002 0.000 0.207 105 K C -0.086 176.831 176.600 0.528 0.000 1.033 105 K CA 0.127 56.612 56.287 0.330 0.000 1.161 105 K CB -0.225 32.392 32.500 0.194 0.000 0.873 105 K HN 0.707 nan 8.250 nan 0.000 0.491 106 F N -1.940 118.147 119.950 0.228 0.000 2.641 106 F HA 0.690 5.218 4.527 0.002 0.000 0.308 106 F C -1.513 174.049 175.800 -0.397 0.000 1.105 106 F CA -1.519 56.438 58.000 -0.071 0.000 0.964 106 F CB 0.946 39.857 39.000 -0.149 0.000 1.294 106 F HN -0.170 nan 8.300 nan 0.000 0.442 107 A N 2.535 124.923 122.820 -0.721 0.000 2.454 107 A HA 0.825 5.146 4.320 0.002 0.000 0.302 107 A C -1.816 175.562 177.584 -0.344 0.000 1.079 107 A CA -0.736 50.872 52.037 -0.715 0.000 0.731 107 A CB 1.005 19.252 19.000 -1.255 0.000 1.299 107 A HN 0.679 nan 8.150 nan 0.000 0.413 108 F N 0.537 120.532 119.950 0.075 0.000 2.375 108 F HA 0.528 5.056 4.527 0.001 0.000 0.333 108 F C 0.371 176.239 175.800 0.113 0.000 1.104 108 F CA 0.005 58.103 58.000 0.164 0.000 1.149 108 F CB 1.722 40.880 39.000 0.263 0.000 1.190 108 F HN 0.245 nan 8.300 nan 0.000 0.533 109 V N 2.180 122.259 119.914 0.274 0.000 2.588 109 V HA 0.503 4.624 4.120 0.002 0.000 0.304 109 V C -0.629 175.541 176.094 0.126 0.000 1.042 109 V CA -0.769 61.634 62.300 0.172 0.000 0.877 109 V CB 1.586 33.459 31.823 0.083 0.000 0.996 109 V HN 0.900 nan 8.190 nan 0.000 0.425 110 C N 2.425 121.789 119.300 0.107 0.000 3.044 110 C HA 0.436 4.897 4.460 0.002 0.000 0.315 110 C C 1.358 176.386 174.990 0.064 0.000 1.320 110 C CA -0.546 58.489 59.018 0.029 0.000 1.582 110 C CB 2.213 29.913 27.740 -0.066 0.000 2.039 110 C HN 0.978 nan 8.230 nan 0.000 0.466 111 D N 0.155 120.571 120.400 0.027 0.000 2.347 111 D HA 0.001 4.642 4.640 0.002 0.000 0.213 111 D C 0.538 176.883 176.300 0.074 0.000 0.985 111 D CA 1.006 55.030 54.000 0.040 0.000 0.879 111 D CB 0.346 41.135 40.800 -0.018 0.000 0.919 111 D HN 0.675 nan 8.370 nan 0.000 0.526 112 S N -0.485 115.267 115.700 0.087 0.000 2.714 112 S HA 0.232 4.703 4.470 0.002 0.000 0.280 112 S C 0.595 175.291 174.600 0.159 0.000 1.200 112 S CA -0.814 57.460 58.200 0.123 0.000 0.900 112 S CB 1.124 64.355 63.200 0.051 0.000 1.235 112 S HN 0.123 nan 8.310 nan 0.000 0.512 113 R N 0.395 121.013 120.500 0.197 0.000 2.299 113 R HA 0.119 4.461 4.340 0.002 0.000 0.197 113 R C 1.004 177.480 176.300 0.294 0.000 0.971 113 R CA 0.373 56.632 56.100 0.266 0.000 1.030 113 R CB -0.461 29.970 30.300 0.219 0.000 0.932 113 R HN 0.507 nan 8.270 nan 0.000 0.477 114 Q N 2.022 121.953 119.800 0.218 0.000 2.002 114 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 114 Q C 1.603 177.615 176.000 0.020 0.000 0.988 114 Q CA 1.831 57.729 55.803 0.158 0.000 0.843 114 Q CB -0.538 28.269 28.738 0.115 0.000 0.908 114 Q HN 0.478 nan 8.270 nan 0.000 0.420 115 D N -0.097 120.294 120.400 -0.016 0.000 2.116 115 D HA -0.143 4.498 4.640 0.002 0.000 0.193 115 D C 2.052 178.285 176.300 -0.112 0.000 0.998 115 D CA 1.150 55.137 54.000 -0.023 0.000 0.836 115 D CB 0.139 40.853 40.800 -0.143 0.000 0.951 115 D HN 0.225 nan 8.370 nan 0.000 0.449 116 L N -1.324 119.732 121.223 -0.277 0.000 2.362 116 L HA 0.058 4.400 4.340 0.002 0.000 0.204 116 L C 2.298 179.096 176.870 -0.121 0.000 1.060 116 L CA -0.136 54.488 54.840 -0.360 0.000 0.827 116 L CB -0.197 41.450 42.059 -0.686 0.000 1.027 116 L HN 0.122 nan 8.230 nan 0.000 0.474 117 W N 1.702 122.914 121.300 -0.146 0.000 2.378 117 W HA -0.139 4.522 4.660 0.002 0.000 0.313 117 W C 2.681 179.174 176.519 -0.043 0.000 1.197 117 W CA 1.573 58.910 57.345 -0.014 0.000 1.304 117 W CB -0.101 29.395 29.460 0.060 0.000 1.148 117 W HN -0.104 nan 8.180 nan 0.000 0.494 118 R N -0.078 120.022 120.500 -0.667 0.000 2.041 118 R HA 0.039 4.380 4.340 0.002 0.000 0.221 118 R C 2.435 178.407 176.300 -0.546 0.000 1.196 118 R CA 1.673 57.144 56.100 -1.048 0.000 0.969 118 R CB -0.821 28.780 30.300 -1.166 0.000 0.858 118 R HN 0.214 nan 8.270 nan 0.000 0.444 119 I N 1.287 121.622 120.570 -0.392 0.000 2.099 119 I HA -0.265 3.906 4.170 0.002 0.000 0.239 119 I C 2.647 178.499 176.117 -0.442 0.000 1.066 119 I CA 1.574 62.655 61.300 -0.364 0.000 1.324 119 I CB -0.459 37.370 38.000 -0.285 0.000 1.037 119 I HN 0.380 nan 8.210 nan 0.000 0.401 120 A N 0.001 122.563 122.820 -0.429 0.000 1.902 120 A HA -0.304 4.017 4.320 0.002 0.000 0.217 120 A C 2.316 179.734 177.584 -0.277 0.000 1.181 120 A CA 2.076 53.846 52.037 -0.445 0.000 0.623 120 A CB -0.834 17.958 19.000 -0.346 0.000 0.818 120 A HN 0.552 nan 8.150 nan 0.000 0.443 121 Q N -1.996 117.691 119.800 -0.188 0.000 2.050 121 Q HA -0.245 4.097 4.340 0.002 0.000 0.202 121 Q C 1.991 177.943 176.000 -0.079 0.000 0.980 121 Q CA 2.152 57.898 55.803 -0.095 0.000 0.840 121 Q CB -0.378 28.314 28.738 -0.078 0.000 0.898 121 Q HN 0.738 nan 8.270 nan 0.000 0.424 122 Y N 0.870 121.043 120.300 -0.211 0.000 2.114 122 Y HA -0.280 4.272 4.550 0.002 0.000 0.284 122 Y C 2.434 178.208 175.900 -0.209 0.000 1.143 122 Y CA 2.165 60.192 58.100 -0.122 0.000 1.135 122 Y CB -0.337 38.055 38.460 -0.114 0.000 0.980 122 Y HN 0.253 nan 8.280 nan 0.000 0.499 123 Q N 0.284 119.908 119.800 -0.294 0.000 2.152 123 Q HA -0.241 4.100 4.340 0.002 0.000 0.206 123 Q C 2.056 177.724 176.000 -0.555 0.000 0.985 123 Q CA 2.358 57.828 55.803 -0.555 0.000 0.863 123 Q CB -0.424 27.753 28.738 -0.934 0.000 0.904 123 Q HN 0.636 nan 8.270 nan 0.000 0.422 124 M N -0.797 118.558 119.600 -0.409 0.000 2.419 124 M HA -0.055 4.426 4.480 0.002 0.000 0.264 124 M C 1.871 178.047 176.300 -0.207 0.000 1.082 124 M CA 0.699 55.846 55.300 -0.255 0.000 1.119 124 M CB 0.053 32.559 32.600 -0.157 0.000 1.398 124 M HN 0.005 nan 8.290 nan 0.000 0.453 125 K N 1.127 121.375 120.400 -0.254 0.000 2.026 125 K HA -0.094 4.227 4.320 0.002 0.000 0.208 125 K C 1.722 178.121 176.600 -0.335 0.000 1.048 125 K CA 1.515 57.631 56.287 -0.286 0.000 0.929 125 K CB -0.569 31.710 32.500 -0.368 0.000 0.713 125 K HN 0.353 nan 8.250 nan 0.000 0.439 126 L N 0.320 121.287 121.223 -0.425 0.000 1.994 126 L HA -0.152 4.190 4.340 0.002 0.000 0.208 126 L C 2.247 179.001 176.870 -0.192 0.000 1.071 126 L CA 1.257 55.892 54.840 -0.342 0.000 0.745 126 L CB -0.445 41.396 42.059 -0.363 0.000 0.892 126 L HN 0.019 nan 8.230 nan 0.000 0.431 127 S N -0.433 115.179 115.700 -0.147 0.000 2.603 127 S HA -0.076 4.395 4.470 0.002 0.000 0.229 127 S C 0.756 175.356 174.600 -0.001 0.000 0.972 127 S CA 0.066 58.265 58.200 -0.002 0.000 0.935 127 S CB -0.730 62.576 63.200 0.176 0.000 0.769 127 S HN 0.474 nan 8.310 nan 0.000 0.536 128 N N 0.826 119.486 118.700 -0.067 0.000 2.705 128 N HA -0.203 4.539 4.740 0.002 0.000 0.255 128 N C -1.029 174.476 175.510 -0.009 0.000 1.008 128 N CA 0.263 53.282 53.050 -0.052 0.000 0.742 128 N CB -0.891 37.569 38.487 -0.045 0.000 0.906 128 N HN 0.386 nan 8.380 nan 0.000 0.541 129 I N 1.311 121.872 120.570 -0.015 0.000 2.433 129 I HA 0.152 4.323 4.170 0.002 0.000 0.292 129 I C 0.595 176.703 176.117 -0.015 0.000 1.001 129 I CA -0.591 60.715 61.300 0.009 0.000 1.119 129 I CB 1.824 39.820 38.000 -0.006 0.000 1.289 129 I HN 0.187 nan 8.210 nan 0.000 0.438 130 Q N 5.516 125.322 119.800 0.011 0.000 2.364 130 Q HA 0.216 4.557 4.340 0.002 0.000 0.267 130 Q C -0.340 175.654 176.000 -0.011 0.000 0.999 130 Q CA -0.348 55.456 55.803 0.002 0.000 0.886 130 Q CB 1.105 29.849 28.738 0.011 0.000 1.243 130 Q HN 0.549 nan 8.270 nan 0.000 0.415 131 M N 7.056 126.651 119.600 -0.009 0.000 2.227 131 M HA 0.196 4.677 4.480 0.002 0.000 0.349 131 M C -2.075 174.183 176.300 -0.070 0.000 1.443 131 M CA -1.302 54.000 55.300 0.003 0.000 1.110 131 M CB 0.747 33.379 32.600 0.054 0.000 1.773 131 M HN 0.364 nan 8.290 nan 0.000 0.463 132 P HA 0.112 nan 4.420 nan 0.000 0.272 132 P C -0.419 176.603 177.300 -0.463 0.000 1.240 132 P CA -0.082 62.733 63.100 -0.475 0.000 0.791 132 P CB 0.564 31.629 31.700 -1.059 0.000 0.978 133 A N 1.712 124.233 122.820 -0.499 0.000 1.933 133 A HA -0.159 4.162 4.320 0.002 0.000 0.218 133 A C 1.794 179.225 177.584 -0.256 0.000 1.175 133 A CA 1.403 53.169 52.037 -0.452 0.000 0.628 133 A CB -1.649 16.856 19.000 -0.825 0.000 0.814 133 A HN 0.678 nan 8.150 nan 0.000 0.444 134 F N -4.410 115.621 119.950 0.135 0.000 2.802 134 F HA 0.287 4.815 4.527 0.001 0.000 0.300 134 F C 1.129 177.314 175.800 0.642 0.000 1.168 134 F CA -0.235 58.013 58.000 0.413 0.000 1.433 134 F CB -0.123 39.206 39.000 0.548 0.000 1.115 134 F HN 0.058 nan 8.300 nan 0.000 0.582 135 F N 1.160 121.302 119.950 0.320 0.000 2.721 135 F HA 0.325 4.853 4.527 0.002 0.000 0.301 135 F C 1.765 177.710 175.800 0.242 0.000 1.096 135 F CA -0.336 57.813 58.000 0.248 0.000 1.308 135 F CB -0.432 38.636 39.000 0.113 0.000 1.086 135 F HN 0.010 nan 8.300 nan 0.000 0.587 136 R N 0.473 121.193 120.500 0.367 0.000 2.334 136 R HA 0.109 4.450 4.340 0.002 0.000 0.216 136 R C -0.059 176.406 176.300 0.274 0.000 0.905 136 R CA 0.163 56.427 56.100 0.274 0.000 1.064 136 R CB 0.228 30.601 30.300 0.122 0.000 1.046 136 R HN 0.350 nan 8.270 nan 0.000 0.508 137 Q N -0.039 119.970 119.800 0.348 0.000 2.284 137 Q HA 0.406 4.747 4.340 0.002 0.000 0.269 137 Q C -1.384 174.816 176.000 0.333 0.000 1.026 137 Q CA -1.142 54.802 55.803 0.236 0.000 0.831 137 Q CB 1.614 30.485 28.738 0.222 0.000 1.322 137 Q HN 0.084 nan 8.270 nan 0.000 0.419 138 Y N -0.745 119.620 120.300 0.108 0.000 2.750 138 Y HA 0.668 5.219 4.550 0.002 0.000 0.335 138 Y C -1.700 174.213 175.900 0.022 0.000 1.252 138 Y CA -1.585 56.573 58.100 0.097 0.000 1.064 138 Y CB 1.165 39.728 38.460 0.171 0.000 1.321 138 Y HN 0.579 nan 8.280 nan 0.000 0.451 139 I N 2.959 123.666 120.570 0.229 0.000 2.330 139 I HA 0.216 4.387 4.170 0.002 0.000 0.286 139 I C -0.431 175.846 176.117 0.266 0.000 1.025 139 I CA -0.627 60.744 61.300 0.119 0.000 1.197 139 I CB 1.032 39.076 38.000 0.074 0.000 1.358 139 I HN 0.557 nan 8.210 nan 0.000 0.467 140 N N 6.458 125.295 118.700 0.228 0.000 2.415 140 N HA 0.022 4.763 4.740 0.002 0.000 0.250 140 N C 0.520 176.136 175.510 0.176 0.000 1.127 140 N CA -0.060 53.151 53.050 0.268 0.000 0.945 140 N CB 1.066 39.698 38.487 0.241 0.000 1.196 140 N HN 0.584 nan 8.380 nan 0.000 0.499 141 L N 5.646 126.973 121.223 0.173 0.000 2.217 141 L HA 0.003 4.344 4.340 0.002 0.000 0.211 141 L C 1.633 178.619 176.870 0.194 0.000 1.107 141 L CA 1.342 56.264 54.840 0.137 0.000 0.783 141 L CB -0.747 41.367 42.059 0.091 0.000 0.919 141 L HN 0.625 nan 8.230 nan 0.000 0.442 142 Y N -0.026 120.340 120.300 0.109 0.000 2.293 142 Y HA -0.192 4.359 4.550 0.002 0.000 0.291 142 Y C 2.528 178.548 175.900 0.201 0.000 1.137 142 Y CA 1.716 59.915 58.100 0.164 0.000 1.202 142 Y CB -0.039 38.485 38.460 0.107 0.000 0.990 142 Y HN 0.125 nan 8.280 nan 0.000 0.537 143 K N 0.554 121.024 120.400 0.117 0.000 2.025 143 K HA -0.159 4.162 4.320 0.002 0.000 0.207 143 K C 2.000 178.562 176.600 -0.063 0.000 1.049 143 K CA 1.766 58.052 56.287 -0.003 0.000 0.933 143 K CB -0.410 32.118 32.500 0.046 0.000 0.714 143 K HN 0.398 nan 8.250 nan 0.000 0.438 144 I N 0.809 121.381 120.570 0.003 0.000 2.145 144 I HA -0.324 3.847 4.170 0.002 0.000 0.244 144 I C 2.399 178.512 176.117 -0.007 0.000 1.075 144 I CA 1.460 62.764 61.300 0.005 0.000 1.332 144 I CB -0.561 37.468 38.000 0.049 0.000 1.033 144 I HN 0.156 nan 8.210 nan 0.000 0.410 145 F N 2.324 122.189 119.950 -0.141 0.000 2.126 145 F HA -0.262 4.267 4.527 0.002 0.000 0.299 145 F C 2.566 178.161 175.800 -0.343 0.000 1.096 145 F CA 2.263 60.147 58.000 -0.192 0.000 1.255 145 F CB -0.874 38.008 39.000 -0.197 0.000 0.997 145 F HN -0.004 nan 8.300 nan 0.000 0.479 146 T N 1.161 115.320 114.554 -0.659 0.000 2.699 146 T HA -0.250 4.102 4.350 0.002 0.000 0.268 146 T C 1.648 176.065 174.700 -0.472 0.000 1.036 146 T CA 1.723 63.434 62.100 -0.648 0.000 1.147 146 T CB -0.512 68.117 68.868 -0.398 0.000 0.862 146 T HN 0.349 nan 8.240 nan 0.000 0.446 147 N N 1.049 119.565 118.700 -0.307 0.000 2.188 147 N HA -0.063 4.678 4.740 0.002 0.000 0.184 147 N C 1.865 177.248 175.510 -0.212 0.000 1.018 147 N CA 0.764 53.691 53.050 -0.205 0.000 0.858 147 N CB -0.293 38.123 38.487 -0.118 0.000 0.989 147 N HN 0.372 nan 8.380 nan 0.000 0.426 148 E N 0.891 120.951 120.200 -0.233 0.000 2.153 148 E HA -0.048 4.304 4.350 0.002 0.000 0.194 148 E C 1.929 178.360 176.600 -0.282 0.000 0.988 148 E CA 0.518 56.822 56.400 -0.161 0.000 0.811 148 E CB -0.138 29.566 29.700 0.007 0.000 0.746 148 E HN 0.449 nan 8.360 nan 0.000 0.466 149 M N 0.541 119.787 119.600 -0.589 0.000 2.175 149 M HA -0.140 4.341 4.480 0.002 0.000 0.264 149 M C 1.518 177.651 176.300 -0.278 0.000 1.063 149 M CA 1.019 55.956 55.300 -0.606 0.000 1.119 149 M CB -0.173 31.857 32.600 -0.950 0.000 1.377 149 M HN -0.047 nan 8.290 nan 0.000 0.415 150 D N 0.339 120.591 120.400 -0.246 0.000 2.137 150 D HA -0.177 4.464 4.640 0.002 0.000 0.193 150 D C 1.926 178.173 176.300 -0.089 0.000 0.993 150 D CA 1.276 55.192 54.000 -0.141 0.000 0.846 150 D CB -0.581 40.143 40.800 -0.126 0.000 0.990 150 D HN 0.255 nan 8.370 nan 0.000 0.448 151 R N -0.103 120.351 120.500 -0.077 0.000 2.162 151 R HA -0.174 4.167 4.340 0.002 0.000 0.245 151 R C 2.392 178.685 176.300 -0.011 0.000 1.129 151 R CA 1.761 57.840 56.100 -0.035 0.000 0.940 151 R CB -0.397 29.890 30.300 -0.021 0.000 0.875 151 R HN 0.294 nan 8.270 nan 0.000 0.437 152 M N -0.828 118.775 119.600 0.005 0.000 2.556 152 M HA 0.129 4.610 4.480 0.002 0.000 0.245 152 M C 0.377 176.710 176.300 0.055 0.000 1.128 152 M CA 0.523 55.854 55.300 0.052 0.000 1.069 152 M CB 0.936 33.605 32.600 0.116 0.000 1.469 152 M HN 0.390 nan 8.290 nan 0.000 0.494 153 G N 1.836 110.655 108.800 0.032 0.000 3.367 153 G HA2 -0.048 3.913 3.960 0.002 0.000 0.686 153 G HA3 -0.048 3.913 3.960 0.002 0.000 0.686 153 G C -3.098 171.844 174.900 0.070 0.000 1.146 153 G CA -1.424 43.692 45.100 0.028 0.000 0.913 153 G HN 0.016 nan 8.290 nan 0.000 0.554 154 P HA 0.330 nan 4.420 nan 0.000 0.269 154 P C 0.057 177.415 177.300 0.096 0.000 1.211 154 P CA 0.281 63.403 63.100 0.038 0.000 0.781 154 P CB 0.554 32.248 31.700 -0.010 0.000 0.877 155 K N 0.809 121.289 120.400 0.134 0.000 2.551 155 K HA 0.220 4.541 4.320 0.002 0.000 0.269 155 K C -1.005 175.655 176.600 0.100 0.000 0.949 155 K CA -0.653 55.701 56.287 0.112 0.000 0.849 155 K CB 1.441 34.017 32.500 0.127 0.000 1.411 155 K HN 0.236 nan 8.250 nan 0.000 0.432 156 E N 3.187 123.424 120.200 0.062 0.000 2.166 156 E HA 0.161 4.512 4.350 0.002 0.000 0.279 156 E C -0.847 175.797 176.600 0.072 0.000 1.095 156 E CA -0.019 56.414 56.400 0.056 0.000 0.888 156 E CB 0.449 30.168 29.700 0.033 0.000 1.041 156 E HN 0.370 nan 8.360 nan 0.000 0.414 157 L N 2.778 124.054 121.223 0.088 0.000 2.318 157 L HA 0.162 4.503 4.340 0.002 0.000 0.277 157 L C 1.343 178.258 176.870 0.075 0.000 1.008 157 L CA -0.350 54.551 54.840 0.103 0.000 0.846 157 L CB 1.346 43.502 42.059 0.161 0.000 1.220 157 L HN 0.416 nan 8.230 nan 0.000 0.423 158 S N 1.379 117.113 115.700 0.056 0.000 2.528 158 S HA 0.175 4.646 4.470 0.002 0.000 0.219 158 S C 0.986 175.609 174.600 0.038 0.000 0.985 158 S CA 0.091 58.315 58.200 0.041 0.000 0.914 158 S CB 0.248 63.466 63.200 0.030 0.000 0.776 158 S HN 0.601 nan 8.310 nan 0.000 0.526 159 A N 0.774 123.620 122.820 0.044 0.000 2.366 159 A HA 0.528 4.849 4.320 0.002 0.000 0.250 159 A C 1.058 178.659 177.584 0.028 0.000 1.099 159 A CA 0.379 52.434 52.037 0.031 0.000 0.794 159 A CB 0.090 19.107 19.000 0.027 0.000 1.056 159 A HN 0.315 nan 8.150 nan 0.000 0.499 160 T N -1.290 113.271 114.554 0.011 0.000 2.975 160 T HA 0.226 4.577 4.350 0.002 0.000 0.261 160 T C 0.551 175.242 174.700 -0.016 0.000 0.984 160 T CA 0.922 63.026 62.100 0.007 0.000 0.911 160 T CB -0.365 68.513 68.868 0.016 0.000 1.127 160 T HN 1.097 nan 8.240 nan 0.000 0.514 161 T N -1.231 113.303 114.554 -0.033 0.000 2.950 161 T HA 0.458 4.809 4.350 0.002 0.000 0.288 161 T C 0.949 175.570 174.700 -0.132 0.000 1.035 161 T CA -0.735 61.320 62.100 -0.076 0.000 1.028 161 T CB 1.351 70.179 68.868 -0.067 0.000 1.109 161 T HN 0.047 nan 8.240 nan 0.000 0.514 162 N N 0.099 118.656 118.700 -0.238 0.000 2.036 162 N HA -0.123 4.618 4.740 0.002 0.000 0.195 162 N C 1.810 177.226 175.510 -0.156 0.000 1.037 162 N CA 1.469 54.302 53.050 -0.361 0.000 0.855 162 N CB -0.376 37.828 38.487 -0.471 0.000 1.033 162 N HN 0.571 nan 8.380 nan 0.000 0.423 163 I N 0.949 121.439 120.570 -0.134 0.000 2.076 163 I HA -0.215 3.956 4.170 0.002 0.000 0.237 163 I C 2.709 178.767 176.117 -0.098 0.000 1.059 163 I CA 1.366 62.598 61.300 -0.114 0.000 1.317 163 I CB -1.098 36.828 38.000 -0.125 0.000 1.037 163 I HN 0.221 nan 8.210 nan 0.000 0.398 164 G N 0.915 109.660 108.800 -0.092 0.000 2.606 164 G HA2 -0.365 3.596 3.960 0.002 0.000 0.221 164 G HA3 -0.365 3.596 3.960 0.002 0.000 0.221 164 G C 1.660 176.549 174.900 -0.020 0.000 1.152 164 G CA 1.468 46.536 45.100 -0.055 0.000 0.765 164 G HN 0.236 nan 8.290 nan 0.000 0.595 165 K N -0.072 120.322 120.400 -0.011 0.000 1.991 165 K HA 0.038 4.360 4.320 0.002 0.000 0.212 165 K C 2.770 179.355 176.600 -0.025 0.000 1.049 165 K CA 1.604 57.924 56.287 0.055 0.000 0.932 165 K CB -0.418 32.179 32.500 0.162 0.000 0.717 165 K HN 0.380 nan 8.250 nan 0.000 0.441 166 M N 0.455 119.880 119.600 -0.292 0.000 2.108 166 M HA -0.203 4.278 4.480 0.002 0.000 0.261 166 M C 1.724 178.043 176.300 0.031 0.000 1.066 166 M CA 1.411 56.435 55.300 -0.459 0.000 1.107 166 M CB -0.475 31.820 32.600 -0.508 0.000 1.356 166 M HN 0.127 nan 8.290 nan 0.000 0.406 167 N N 0.301 119.009 118.700 0.012 0.000 2.120 167 N HA -0.162 4.580 4.740 0.002 0.000 0.188 167 N C 1.571 177.135 175.510 0.090 0.000 1.024 167 N CA 1.209 54.296 53.050 0.061 0.000 0.852 167 N CB -0.275 38.216 38.487 0.007 0.000 1.003 167 N HN 0.442 nan 8.380 nan 0.000 0.424 168 E N -0.570 119.676 120.200 0.077 0.000 2.031 168 E HA -0.210 4.142 4.350 0.002 0.000 0.193 168 E C 1.821 178.481 176.600 0.100 0.000 0.994 168 E CA 0.832 57.279 56.400 0.079 0.000 0.800 168 E CB -0.166 29.583 29.700 0.081 0.000 0.752 168 E HN 0.396 nan 8.360 nan 0.000 0.447 169 Y N -0.265 120.056 120.300 0.035 0.000 2.145 169 Y HA -0.262 4.289 4.550 0.002 0.000 0.286 169 Y C 1.592 177.431 175.900 -0.101 0.000 1.145 169 Y CA 1.850 59.945 58.100 -0.009 0.000 1.148 169 Y CB -0.220 38.306 38.460 0.111 0.000 0.981 169 Y HN 0.128 nan 8.280 nan 0.000 0.507 170 Y N 0.663 121.088 120.300 0.207 0.000 2.529 170 Y HA 0.078 4.629 4.550 0.002 0.000 0.290 170 Y C 0.704 176.609 175.900 0.009 0.000 1.177 170 Y CA 0.842 59.004 58.100 0.105 0.000 1.305 170 Y CB -0.392 38.159 38.460 0.153 0.000 1.047 170 Y HN 0.155 nan 8.280 nan 0.000 0.522 171 D N 0.289 120.747 120.400 0.097 0.000 2.716 171 D HA -0.190 4.451 4.640 0.002 0.000 0.239 171 D C -1.099 175.239 176.300 0.063 0.000 1.125 171 D CA 0.441 54.468 54.000 0.046 0.000 0.681 171 D CB -1.205 39.597 40.800 0.003 0.000 1.070 171 D HN 0.235 nan 8.370 nan 0.000 0.432 172 L N 0.571 121.840 121.223 0.077 0.000 2.317 172 L HA 0.596 4.937 4.340 0.002 0.000 0.281 172 L C -1.557 175.327 176.870 0.025 0.000 1.024 172 L CA -1.866 53.004 54.840 0.050 0.000 0.810 172 L CB 1.524 43.614 42.059 0.051 0.000 1.240 172 L HN -0.043 nan 8.230 nan 0.000 0.427 173 P HA 0.037 nan 4.420 nan 0.000 0.269 173 P C -0.448 176.847 177.300 -0.008 0.000 1.209 173 P CA -0.257 62.844 63.100 0.002 0.000 0.776 173 P CB 0.501 32.202 31.700 0.001 0.000 0.876 174 T N 3.328 117.872 114.554 -0.017 0.000 2.834 174 T HA 0.230 4.581 4.350 0.002 0.000 0.298 174 T C 0.702 175.383 174.700 -0.032 0.000 0.966 174 T CA 0.039 62.120 62.100 -0.032 0.000 1.141 174 T CB -0.340 68.503 68.868 -0.041 0.000 0.905 174 T HN 0.205 nan 8.240 nan 0.000 0.535 175 I N 3.923 124.470 120.570 -0.038 0.000 2.396 175 I HA 0.376 4.547 4.170 0.002 0.000 0.289 175 I C 1.438 177.529 176.117 -0.044 0.000 1.056 175 I CA 0.101 61.380 61.300 -0.034 0.000 1.365 175 I CB 0.181 38.164 38.000 -0.029 0.000 1.407 175 I HN 0.913 nan 8.210 nan 0.000 0.509 176 G N 6.683 115.462 108.800 -0.035 0.000 2.582 176 G HA2 -0.297 3.664 3.960 0.002 0.000 0.288 176 G HA3 -0.297 3.664 3.960 0.002 0.000 0.288 176 G C 0.056 174.926 174.900 -0.051 0.000 1.247 176 G CA -0.250 44.828 45.100 -0.037 0.000 0.972 176 G HN 0.670 nan 8.290 nan 0.000 0.557 177 R N 0.444 120.910 120.500 -0.056 0.000 2.346 177 R HA 0.599 4.940 4.340 0.002 0.000 0.311 177 R C 0.742 176.967 176.300 -0.124 0.000 0.983 177 R CA -0.047 56.010 56.100 -0.071 0.000 0.880 177 R CB 1.059 31.332 30.300 -0.045 0.000 1.100 177 R HN 1.141 nan 8.270 nan 0.000 0.453 178 A N 2.869 125.578 122.820 -0.184 0.000 2.540 178 A HA 0.050 4.372 4.320 0.002 0.000 0.239 178 A C 0.041 177.389 177.584 -0.393 0.000 1.061 178 A CA 0.490 52.294 52.037 -0.387 0.000 0.758 178 A CB -0.031 18.689 19.000 -0.466 0.000 0.991 178 A HN 1.112 nan 8.150 nan 0.000 0.502 179 H N -0.712 118.215 119.070 -0.238 0.000 3.642 179 H HA -0.137 4.421 4.556 0.002 0.000 0.185 179 H C 0.152 175.390 175.328 -0.150 0.000 0.992 179 H CA 1.141 57.015 56.048 -0.290 0.000 1.216 179 H CB -1.451 27.926 29.762 -0.641 0.000 1.055 179 H HN 0.907 nan 8.280 nan 0.000 0.351 180 D N 0.928 121.311 120.400 -0.030 0.000 2.343 180 D HA 0.361 5.002 4.640 0.002 0.000 0.255 180 D C 1.315 177.607 176.300 -0.012 0.000 1.187 180 D CA 0.741 54.744 54.000 0.004 0.000 0.875 180 D CB 1.032 41.828 40.800 -0.006 0.000 1.136 180 D HN 0.312 nan 8.370 nan 0.000 0.469 181 A N 4.621 127.451 122.820 0.017 0.000 1.940 181 A HA -0.238 4.083 4.320 0.002 0.000 0.219 181 A C 1.933 179.504 177.584 -0.022 0.000 1.176 181 A CA 1.460 53.502 52.037 0.008 0.000 0.631 181 A CB -0.369 18.659 19.000 0.047 0.000 0.814 181 A HN 0.674 nan 8.150 nan 0.000 0.446 182 M N 0.099 119.677 119.600 -0.036 0.000 2.099 182 M HA -0.096 4.385 4.480 0.002 0.000 0.262 182 M C 1.217 177.494 176.300 -0.038 0.000 1.067 182 M CA 2.126 57.401 55.300 -0.043 0.000 1.124 182 M CB -0.624 31.935 32.600 -0.068 0.000 1.353 182 M HN 0.323 nan 8.290 nan 0.000 0.410 183 D N 0.570 120.944 120.400 -0.044 0.000 2.123 183 D HA -0.172 4.469 4.640 0.002 0.000 0.196 183 D C 1.631 177.892 176.300 -0.065 0.000 0.992 183 D CA 1.495 55.464 54.000 -0.051 0.000 0.833 183 D CB -0.477 40.288 40.800 -0.059 0.000 0.954 183 D HN 0.420 nan 8.370 nan 0.000 0.455 184 D N -0.232 120.122 120.400 -0.077 0.000 2.104 184 D HA -0.131 4.510 4.640 0.002 0.000 0.194 184 D C 2.235 178.500 176.300 -0.058 0.000 0.994 184 D CA 0.634 54.582 54.000 -0.087 0.000 0.830 184 D CB -0.593 40.156 40.800 -0.085 0.000 0.959 184 D HN 0.227 nan 8.370 nan 0.000 0.452 185 C N 0.353 119.630 119.300 -0.037 0.000 2.429 185 C HA -0.084 4.377 4.460 0.002 0.000 0.277 185 C C 2.941 177.925 174.990 -0.010 0.000 1.262 185 C CA 0.226 59.236 59.018 -0.015 0.000 1.733 185 C CB -1.086 26.658 27.740 0.007 0.000 2.010 185 C HN 0.357 nan 8.230 nan 0.000 0.483 186 L N 0.812 122.027 121.223 -0.014 0.000 2.046 186 L HA -0.157 4.184 4.340 0.002 0.000 0.208 186 L C 2.471 179.328 176.870 -0.022 0.000 1.077 186 L CA 1.403 56.238 54.840 -0.008 0.000 0.747 186 L CB -0.740 41.313 42.059 -0.010 0.000 0.896 186 L HN 0.483 nan 8.230 nan 0.000 0.432 187 N N 0.240 118.917 118.700 -0.039 0.000 2.120 187 N HA -0.145 4.596 4.740 0.002 0.000 0.188 187 N C 1.939 177.417 175.510 -0.054 0.000 1.024 187 N CA 1.455 54.475 53.050 -0.049 0.000 0.852 187 N CB -0.072 38.375 38.487 -0.067 0.000 1.003 187 N HN 0.346 nan 8.380 nan 0.000 0.424 188 I N 1.348 121.886 120.570 -0.053 0.000 2.252 188 I HA -0.193 3.978 4.170 0.002 0.000 0.245 188 I C 2.497 178.569 176.117 -0.076 0.000 1.102 188 I CA 0.712 61.978 61.300 -0.057 0.000 1.385 188 I CB -0.274 37.702 38.000 -0.040 0.000 1.064 188 I HN 0.044 nan 8.210 nan 0.000 0.414 189 A N 0.462 123.249 122.820 -0.055 0.000 1.902 189 A HA -0.198 4.123 4.320 0.002 0.000 0.217 189 A C 2.393 179.919 177.584 -0.097 0.000 1.181 189 A CA 2.450 54.441 52.037 -0.076 0.000 0.623 189 A CB -1.080 17.928 19.000 0.013 0.000 0.818 189 A HN 0.390 nan 8.150 nan 0.000 0.443 190 T N 0.316 114.836 114.554 -0.055 0.000 2.737 190 T HA -0.085 4.266 4.350 0.002 0.000 0.265 190 T C 1.813 176.452 174.700 -0.102 0.000 1.038 190 T CA 1.493 63.563 62.100 -0.051 0.000 1.144 190 T CB -0.415 68.437 68.868 -0.027 0.000 0.866 190 T HN 0.416 nan 8.240 nan 0.000 0.434 191 I N 0.902 121.403 120.570 -0.116 0.000 2.163 191 I HA -0.175 3.996 4.170 0.002 0.000 0.243 191 I C 2.364 178.336 176.117 -0.242 0.000 1.085 191 I CA 0.963 62.159 61.300 -0.174 0.000 1.347 191 I CB -0.438 37.487 38.000 -0.124 0.000 1.044 191 I HN 0.168 nan 8.210 nan 0.000 0.408 192 L N 0.738 121.836 121.223 -0.209 0.000 2.013 192 L HA -0.297 4.044 4.340 0.002 0.000 0.212 192 L C 2.557 179.258 176.870 -0.282 0.000 1.073 192 L CA 2.089 56.779 54.840 -0.249 0.000 0.753 192 L CB -0.865 41.009 42.059 -0.309 0.000 0.890 192 L HN 0.323 nan 8.230 nan 0.000 0.432 193 Q N -0.400 119.233 119.800 -0.278 0.000 2.050 193 Q HA -0.299 4.042 4.340 0.002 0.000 0.202 193 Q C 2.470 178.415 176.000 -0.093 0.000 0.980 193 Q CA 2.003 57.717 55.803 -0.147 0.000 0.840 193 Q CB -0.258 28.481 28.738 0.001 0.000 0.898 193 Q HN 0.616 nan 8.270 nan 0.000 0.424 194 R N -0.112 120.301 120.500 -0.144 0.000 2.081 194 R HA -0.116 4.225 4.340 0.002 0.000 0.235 194 R C 2.255 178.413 176.300 -0.237 0.000 1.131 194 R CA 1.817 57.818 56.100 -0.165 0.000 0.960 194 R CB -0.227 29.950 30.300 -0.205 0.000 0.856 194 R HN 0.333 nan 8.270 nan 0.000 0.436 195 M N 0.139 119.519 119.600 -0.366 0.000 2.080 195 M HA -0.194 4.288 4.480 0.002 0.000 0.260 195 M C 2.253 178.509 176.300 -0.074 0.000 1.068 195 M CA 1.825 56.958 55.300 -0.278 0.000 1.109 195 M CB -0.296 32.176 32.600 -0.214 0.000 1.342 195 M HN 0.243 nan 8.290 nan 0.000 0.405 196 I N 0.233 120.767 120.570 -0.059 0.000 2.286 196 I HA -0.299 3.872 4.170 0.002 0.000 0.248 196 I C 1.899 178.036 176.117 0.034 0.000 1.115 196 I CA 0.970 62.276 61.300 0.010 0.000 1.392 196 I CB -0.548 37.476 38.000 0.041 0.000 1.065 196 I HN 0.361 nan 8.210 nan 0.000 0.418 197 N N 0.391 119.105 118.700 0.023 0.000 2.354 197 N HA -0.032 4.709 4.740 0.002 0.000 0.179 197 N C 1.539 177.079 175.510 0.050 0.000 1.021 197 N CA 0.977 54.051 53.050 0.041 0.000 0.887 197 N CB 0.006 38.516 38.487 0.038 0.000 0.974 197 N HN 0.292 nan 8.380 nan 0.000 0.437 198 M N -0.691 118.943 119.600 0.057 0.000 2.561 198 M HA 0.201 4.682 4.480 0.002 0.000 0.238 198 M C 0.944 177.305 176.300 0.102 0.000 1.131 198 M CA 0.226 55.589 55.300 0.104 0.000 1.046 198 M CB -0.270 32.447 32.600 0.195 0.000 1.532 198 M HN 0.228 nan 8.290 nan 0.000 0.497 199 G N 0.265 109.110 108.800 0.075 0.000 2.184 199 G HA2 -0.111 3.850 3.960 0.002 0.000 0.206 199 G HA3 -0.111 3.850 3.960 0.002 0.000 0.206 199 G C 0.322 175.258 174.900 0.060 0.000 0.995 199 G CA -0.036 45.103 45.100 0.066 0.000 0.651 199 G HN 0.727 nan 8.290 nan 0.000 0.511 200 A N 0.065 122.924 122.820 0.065 0.000 2.511 200 A HA 0.566 4.887 4.320 0.002 0.000 0.242 200 A C 0.458 178.064 177.584 0.036 0.000 1.069 200 A CA 0.582 52.651 52.037 0.054 0.000 0.763 200 A CB 0.354 19.389 19.000 0.059 0.000 1.001 200 A HN 0.201 nan 8.150 nan 0.000 0.498 201 K N 1.739 122.154 120.400 0.025 0.000 2.267 201 K HA 0.454 4.775 4.320 0.002 0.000 0.282 201 K C -0.967 175.644 176.600 0.020 0.000 1.078 201 K CA -0.180 56.115 56.287 0.013 0.000 0.903 201 K CB 1.002 33.502 32.500 -0.001 0.000 1.111 201 K HN 0.320 nan 8.250 nan 0.000 0.475 202 V N 4.293 124.227 119.914 0.033 0.000 2.313 202 V HA 0.467 4.589 4.120 0.002 0.000 0.278 202 V C -0.145 175.999 176.094 0.082 0.000 1.017 202 V CA -0.476 61.853 62.300 0.049 0.000 0.823 202 V CB 1.191 33.044 31.823 0.049 0.000 1.010 202 V HN 0.837 nan 8.190 nan 0.000 0.443 203 T N 1.994 116.583 114.554 0.058 0.000 2.716 203 T HA 0.485 4.836 4.350 0.002 0.000 0.286 203 T C -0.236 174.436 174.700 -0.047 0.000 1.052 203 T CA -0.788 61.358 62.100 0.076 0.000 1.024 203 T CB 1.667 70.539 68.868 0.006 0.000 1.349 203 T HN 0.136 nan 8.240 nan 0.000 0.525 204 V N 3.274 123.042 119.914 -0.244 0.000 2.557 204 V HA 0.081 4.202 4.120 0.002 0.000 0.301 204 V C 0.963 176.836 176.094 -0.368 0.000 1.026 204 V CA 0.559 62.588 62.300 -0.453 0.000 1.137 204 V CB -0.101 31.131 31.823 -0.985 0.000 0.917 204 V HN 1.025 nan 8.190 nan 0.000 0.484 205 N N 2.990 121.540 118.700 -0.250 0.000 2.145 205 N HA 0.123 4.864 4.740 0.002 0.000 0.219 205 N C 0.029 175.419 175.510 -0.200 0.000 1.266 205 N CA -0.191 52.758 53.050 -0.168 0.000 0.902 205 N CB 0.809 39.242 38.487 -0.091 0.000 1.078 205 N HN 0.712 nan 8.380 nan 0.000 0.513 206 E N 0.392 120.365 120.200 -0.378 0.000 2.292 206 E HA 0.555 4.906 4.350 0.002 0.000 0.272 206 E C -1.348 174.989 176.600 -0.438 0.000 0.881 206 E CA -0.676 55.460 56.400 -0.439 0.000 0.754 206 E CB 2.468 31.831 29.700 -0.562 0.000 1.201 206 E HN 0.044 nan 8.360 nan 0.000 0.425 207 L N 2.592 123.724 121.223 -0.152 0.000 2.401 207 L HA 0.494 4.835 4.340 0.002 0.000 0.266 207 L C -0.898 176.022 176.870 0.082 0.000 0.991 207 L CA -0.711 54.128 54.840 -0.002 0.000 0.818 207 L CB 1.584 43.681 42.059 0.063 0.000 1.321 207 L HN 0.335 nan 8.230 nan 0.000 0.413 208 L N 1.947 123.262 121.223 0.153 0.000 2.257 208 L HA 0.533 4.874 4.340 0.002 0.000 0.290 208 L C 0.014 176.956 176.870 0.120 0.000 1.044 208 L CA 0.020 54.969 54.840 0.181 0.000 0.810 208 L CB 1.551 43.756 42.059 0.243 0.000 1.193 208 L HN 0.601 nan 8.230 nan 0.000 0.425 209 T N 1.284 115.891 114.554 0.089 0.000 2.887 209 T HA 0.175 4.527 4.350 0.002 0.000 0.288 209 T C 0.899 175.585 174.700 -0.022 0.000 1.021 209 T CA -0.719 61.412 62.100 0.052 0.000 1.000 209 T CB 1.114 70.026 68.868 0.072 0.000 1.034 209 T HN 0.784 nan 8.240 nan 0.000 0.467 210 C N 1.516 120.790 119.300 -0.043 0.000 2.511 210 C HA 0.525 4.986 4.460 0.002 0.000 0.277 210 C C 0.921 175.763 174.990 -0.246 0.000 1.451 210 C CA -0.987 57.962 59.018 -0.115 0.000 1.735 210 C CB -2.169 25.539 27.740 -0.054 0.000 1.704 210 C HN 0.706 nan 8.230 nan 0.000 0.571 211 C N 0.757 119.839 119.300 -0.364 0.000 3.113 211 C HA 0.710 5.171 4.460 0.002 0.000 0.376 211 C C -0.563 173.999 174.990 -0.714 0.000 1.077 211 C CA 0.511 59.147 59.018 -0.638 0.000 1.253 211 C CB 0.730 27.853 27.740 -1.028 0.000 1.637 211 C HN 0.922 nan 8.230 nan 0.000 0.535 212 A N 2.747 125.169 122.820 -0.664 0.000 2.520 212 A HA 0.708 5.029 4.320 0.002 0.000 0.298 212 A C 0.429 177.642 177.584 -0.619 0.000 1.051 212 A CA 0.297 51.955 52.037 -0.632 0.000 0.690 212 A CB 1.235 19.733 19.000 -0.836 0.000 1.281 212 A HN 1.582 nan 8.150 nan 0.000 0.402 213 S N 0.615 116.122 115.700 -0.321 0.000 2.561 213 S HA -0.062 4.410 4.470 0.002 0.000 0.225 213 S C 1.130 175.682 174.600 -0.080 0.000 0.977 213 S CA 0.806 58.919 58.200 -0.146 0.000 0.926 213 S CB -0.451 62.757 63.200 0.013 0.000 0.769 213 S HN 1.029 nan 8.310 nan 0.000 0.533 214 W N 1.634 122.914 121.300 -0.035 0.000 3.180 214 W HA 0.316 4.977 4.660 0.002 0.000 0.254 214 W C 0.889 177.382 176.519 -0.043 0.000 1.318 214 W CA -0.471 56.853 57.345 -0.035 0.000 1.608 214 W CB -0.648 28.791 29.460 -0.036 0.000 1.124 214 W HN 0.266 nan 8.180 nan 0.000 0.694 215 R N 0.877 121.144 120.500 -0.387 0.000 2.359 215 R HA 0.126 4.467 4.340 0.002 0.000 0.231 215 R C 1.966 178.162 176.300 -0.173 0.000 0.913 215 R CA -0.158 55.755 56.100 -0.311 0.000 1.075 215 R CB 0.037 30.017 30.300 -0.533 0.000 1.087 215 R HN 0.132 nan 8.270 nan 0.000 0.515 216 R N 0.960 121.389 120.500 -0.120 0.000 2.093 216 R HA 0.007 4.348 4.340 0.002 0.000 0.224 216 R C 0.809 177.085 176.300 -0.041 0.000 1.101 216 R CA 0.777 56.832 56.100 -0.075 0.000 0.979 216 R CB 0.343 30.612 30.300 -0.051 0.000 0.877 216 R HN 0.034 nan 8.270 nan 0.000 0.441 217 Q N 1.697 121.490 119.800 -0.011 0.000 2.322 217 Q HA 0.228 4.569 4.340 0.002 0.000 0.256 217 Q C -2.282 173.717 176.000 -0.001 0.000 0.960 217 Q CA -2.356 53.449 55.803 0.003 0.000 0.934 217 Q CB 1.347 30.101 28.738 0.027 0.000 1.200 217 Q HN 0.004 nan 8.270 nan 0.000 0.435 218 P HA -0.139 nan 4.420 nan 0.000 0.264 218 P C -0.749 176.549 177.300 -0.004 0.000 1.173 218 P CA 0.056 63.137 63.100 -0.031 0.000 0.761 218 P CB 0.299 31.979 31.700 -0.033 0.000 0.794 219 L N 4.291 125.507 121.223 -0.012 0.000 2.380 219 L HA 0.122 4.463 4.340 0.002 0.000 0.273 219 L C -0.327 176.558 176.870 0.023 0.000 1.138 219 L CA -0.202 54.640 54.840 0.004 0.000 0.832 219 L CB 0.619 42.658 42.059 -0.032 0.000 1.124 219 L HN 0.082 nan 8.230 nan 0.000 0.454 220 V N 6.606 126.536 119.914 0.026 0.000 2.415 220 V HA -0.088 4.033 4.120 0.002 0.000 0.252 220 V C 0.204 176.338 176.094 0.067 0.000 1.043 220 V CA 0.058 62.389 62.300 0.050 0.000 1.149 220 V CB -1.819 30.025 31.823 0.035 0.000 1.143 220 V HN 0.690 nan 8.190 nan 0.000 0.478 221 Y N 4.980 125.271 120.300 -0.015 0.000 2.805 221 Y HA 0.082 4.633 4.550 0.002 0.000 0.337 221 Y C 0.771 176.700 175.900 0.048 0.000 1.252 221 Y CA 0.698 58.796 58.100 -0.002 0.000 1.515 221 Y CB 0.444 38.910 38.460 0.010 0.000 1.305 221 Y HN 0.779 nan 8.280 nan 0.000 0.600 222 N N 4.077 122.773 118.700 -0.007 0.000 2.519 222 N HA 0.178 4.919 4.740 0.002 0.000 0.286 222 N C -0.232 175.432 175.510 0.257 0.000 1.079 222 N CA -0.702 52.437 53.050 0.148 0.000 0.878 222 N CB 1.613 40.138 38.487 0.064 0.000 1.375 222 N HN 0.538 nan 8.380 nan 0.000 0.514 223 K N 1.055 121.679 120.400 0.374 0.000 2.074 223 K HA -0.043 4.278 4.320 0.002 0.000 0.209 223 K C 0.382 177.097 176.600 0.192 0.000 1.048 223 K CA 1.410 57.935 56.287 0.396 0.000 0.926 223 K CB 0.185 32.829 32.500 0.241 0.000 0.713 223 K HN 0.574 nan 8.250 nan 0.000 0.444 224 E N 0.155 120.423 120.200 0.113 0.000 2.320 224 E HA -0.065 4.287 4.350 0.002 0.000 0.189 224 E C 0.943 177.543 176.600 -0.000 0.000 1.100 224 E CA -0.018 56.389 56.400 0.012 0.000 1.009 224 E CB -0.592 29.123 29.700 0.024 0.000 1.145 224 E HN 0.530 nan 8.360 nan 0.000 0.454 225 W N 0.515 121.798 121.300 -0.029 0.000 2.425 225 W HA -0.090 4.571 4.660 0.002 0.000 0.277 225 W C 0.753 177.253 176.519 -0.031 0.000 1.231 225 W CA 0.118 57.423 57.345 -0.065 0.000 1.248 225 W CB -0.532 28.825 29.460 -0.171 0.000 1.117 225 W HN 0.020 nan 8.180 nan 0.000 0.568 226 R N 1.416 121.504 120.500 -0.686 0.000 2.346 226 R HA -0.022 4.319 4.340 0.002 0.000 0.199 226 R C 1.508 177.680 176.300 -0.213 0.000 1.015 226 R CA 1.156 56.871 56.100 -0.641 0.000 1.058 226 R CB -0.216 29.555 30.300 -0.882 0.000 0.921 226 R HN 0.190 nan 8.270 nan 0.000 0.475 227 S N -1.738 113.905 115.700 -0.096 0.000 2.603 227 S HA 0.104 4.575 4.470 0.002 0.000 0.232 227 S C 0.420 175.046 174.600 0.043 0.000 1.016 227 S CA -0.595 57.589 58.200 -0.027 0.000 0.976 227 S CB 1.035 64.211 63.200 -0.039 0.000 0.921 227 S HN 0.023 nan 8.310 nan 0.000 0.516 228 S N 0.704 116.459 115.700 0.091 0.000 2.498 228 S HA 0.562 5.033 4.470 0.002 0.000 0.317 228 S C 0.125 174.836 174.600 0.185 0.000 1.090 228 S CA -0.792 57.488 58.200 0.133 0.000 1.089 228 S CB 0.515 63.787 63.200 0.119 0.000 0.997 228 S HN 0.283 nan 8.310 nan 0.000 0.470 229 F N 5.035 125.026 119.950 0.068 0.000 2.134 229 F HA -0.067 4.461 4.527 0.002 0.000 0.299 229 F C 1.911 177.772 175.800 0.101 0.000 1.097 229 F CA 1.808 59.855 58.000 0.078 0.000 1.264 229 F CB -0.151 38.862 39.000 0.021 0.000 1.001 229 F HN 0.664 nan 8.300 nan 0.000 0.479 230 M N -0.015 119.717 119.600 0.219 0.000 2.065 230 M HA -0.282 4.199 4.480 0.002 0.000 0.259 230 M C 1.867 178.195 176.300 0.046 0.000 1.071 230 M CA 2.166 57.538 55.300 0.119 0.000 1.109 230 M CB -0.654 32.008 32.600 0.102 0.000 1.313 230 M HN 0.045 nan 8.290 nan 0.000 0.408 231 D N 0.233 120.675 120.400 0.071 0.000 2.144 231 D HA -0.068 4.573 4.640 0.002 0.000 0.200 231 D C 2.017 178.337 176.300 0.035 0.000 0.978 231 D CA 1.516 55.548 54.000 0.053 0.000 0.833 231 D CB -0.217 40.643 40.800 0.101 0.000 0.961 231 D HN 0.373 nan 8.370 nan 0.000 0.470 232 A N 1.365 124.265 122.820 0.133 0.000 1.908 232 A HA -0.097 4.225 4.320 0.002 0.000 0.218 232 A C 2.414 180.075 177.584 0.127 0.000 1.181 232 A CA 2.170 54.304 52.037 0.161 0.000 0.627 232 A CB -1.197 17.981 19.000 0.296 0.000 0.818 232 A HN 0.299 nan 8.150 nan 0.000 0.445 233 G N 0.067 108.902 108.800 0.058 0.000 2.491 233 G HA2 -0.304 3.657 3.960 0.002 0.000 0.218 233 G HA3 -0.304 3.657 3.960 0.002 0.000 0.218 233 G C 1.582 176.597 174.900 0.192 0.000 1.180 233 G CA 1.289 46.473 45.100 0.140 0.000 0.774 233 G HN 0.430 nan 8.290 nan 0.000 0.562 234 K N 0.573 120.997 120.400 0.040 0.000 2.103 234 K HA -0.102 4.219 4.320 0.002 0.000 0.207 234 K C 2.486 179.073 176.600 -0.022 0.000 1.048 234 K CA 1.412 57.701 56.287 0.003 0.000 0.930 234 K CB -0.615 31.849 32.500 -0.061 0.000 0.716 234 K HN 0.677 nan 8.250 nan 0.000 0.444 235 I N -2.720 117.740 120.570 -0.183 0.000 2.716 235 I HA -0.035 4.137 4.170 0.002 0.000 0.259 235 I C 1.955 178.009 176.117 -0.103 0.000 1.172 235 I CA 0.795 61.904 61.300 -0.319 0.000 1.478 235 I CB -0.282 37.214 38.000 -0.841 0.000 1.104 235 I HN -0.225 nan 8.210 nan 0.000 0.439 236 F N 2.170 122.109 119.950 -0.018 0.000 2.126 236 F HA -0.171 4.357 4.527 0.002 0.000 0.299 236 F C 2.500 178.434 175.800 0.223 0.000 1.096 236 F CA 2.150 60.191 58.000 0.068 0.000 1.255 236 F CB -0.556 38.377 39.000 -0.112 0.000 0.997 236 F HN 0.159 nan 8.300 nan 0.000 0.479 237 E N -0.541 119.989 120.200 0.550 0.000 2.085 237 E HA -0.215 4.136 4.350 0.002 0.000 0.194 237 E C 2.273 179.060 176.600 0.312 0.000 0.994 237 E CA 0.984 57.718 56.400 0.556 0.000 0.801 237 E CB -0.010 29.987 29.700 0.495 0.000 0.743 237 E HN 0.184 nan 8.360 nan 0.000 0.453 238 R N 0.100 120.694 120.500 0.156 0.000 2.119 238 R HA -0.019 4.323 4.340 0.002 0.000 0.222 238 R C 2.311 178.601 176.300 -0.016 0.000 1.088 238 R CA 0.568 56.675 56.100 0.012 0.000 0.984 238 R CB -0.795 29.440 30.300 -0.108 0.000 0.884 238 R HN 0.133 nan 8.270 nan 0.000 0.447 239 V N 1.559 121.463 119.914 -0.017 0.000 2.323 239 V HA -0.068 4.053 4.120 0.002 0.000 0.244 239 V C 1.408 177.409 176.094 -0.155 0.000 1.041 239 V CA 0.751 62.973 62.300 -0.131 0.000 1.025 239 V CB -0.408 31.336 31.823 -0.131 0.000 0.656 239 V HN 0.089 nan 8.190 nan 0.000 0.451 240 L N 1.421 122.640 121.223 -0.006 0.000 2.455 240 L HA 0.080 4.421 4.340 0.002 0.000 0.272 240 L C -1.178 175.628 176.870 -0.107 0.000 1.174 240 L CA -1.009 53.804 54.840 -0.045 0.000 0.869 240 L CB 0.069 42.148 42.059 0.033 0.000 1.130 240 L HN 0.097 nan 8.230 nan 0.000 0.474 241 P HA -0.144 nan 4.420 nan 0.000 0.215 241 P C -0.004 177.072 177.300 -0.373 0.000 1.157 241 P CA 1.200 63.880 63.100 -0.699 0.000 0.874 241 P CB 0.166 31.706 31.700 -0.268 0.000 0.790 242 L N -0.575 120.591 121.223 -0.094 0.000 2.292 242 L HA 0.370 4.711 4.340 0.002 0.000 0.284 242 L C 0.217 177.198 176.870 0.186 0.000 1.065 242 L CA -0.663 54.192 54.840 0.024 0.000 0.806 242 L CB 1.528 43.639 42.059 0.087 0.000 1.175 242 L HN -0.192 nan 8.230 nan 0.000 0.431 243 V N 4.332 124.320 119.914 0.122 0.000 2.815 243 V HA 0.432 4.553 4.120 0.002 0.000 0.314 243 V C -0.106 176.064 176.094 0.127 0.000 1.064 243 V CA -0.585 61.820 62.300 0.175 0.000 0.952 243 V CB 2.601 34.458 31.823 0.057 0.000 1.020 243 V HN 0.420 nan 8.190 nan 0.000 0.439 244 V N 5.089 125.015 119.914 0.020 0.000 2.455 244 V HA 0.301 4.422 4.120 0.002 0.000 0.273 244 V C 0.538 176.655 176.094 0.038 0.000 1.045 244 V CA 0.339 62.641 62.300 0.003 0.000 0.976 244 V CB 1.054 32.785 31.823 -0.154 0.000 0.993 244 V HN 1.009 nan 8.190 nan 0.000 0.475 245 T N 4.093 118.679 114.554 0.054 0.000 2.859 245 T HA 0.558 4.909 4.350 0.002 0.000 0.281 245 T C 0.147 174.857 174.700 0.016 0.000 1.005 245 T CA -0.261 61.876 62.100 0.062 0.000 1.025 245 T CB 1.267 70.191 68.868 0.094 0.000 0.977 245 T HN 0.938 nan 8.240 nan 0.000 0.458 246 T N 2.246 116.807 114.554 0.013 0.000 2.927 246 T HA 0.738 5.089 4.350 0.002 0.000 0.281 246 T C -0.259 174.451 174.700 0.016 0.000 0.998 246 T CA -0.795 61.299 62.100 -0.010 0.000 1.019 246 T CB 0.917 69.773 68.868 -0.019 0.000 1.061 246 T HN 0.634 nan 8.240 nan 0.000 0.518 247 I N 0.332 120.908 120.570 0.010 0.000 2.649 247 I HA 0.399 4.570 4.170 0.002 0.000 0.289 247 I C -0.369 175.772 176.117 0.039 0.000 1.222 247 I CA -1.013 60.314 61.300 0.046 0.000 1.046 247 I CB 1.887 39.946 38.000 0.099 0.000 1.272 247 I HN 0.709 nan 8.210 nan 0.000 0.425 248 R N 4.635 125.162 120.500 0.045 0.000 2.623 248 R HA 0.272 4.613 4.340 0.002 0.000 0.271 248 R C 1.269 177.605 176.300 0.061 0.000 1.043 248 R CA 0.645 56.767 56.100 0.036 0.000 1.083 248 R CB 0.943 31.261 30.300 0.029 0.000 0.974 248 R HN 0.840 nan 8.270 nan 0.000 0.436 249 A N 3.306 126.151 122.820 0.041 0.000 1.869 249 A HA -0.214 4.107 4.320 0.002 0.000 0.218 249 A C 2.135 179.768 177.584 0.082 0.000 1.203 249 A CA 2.155 54.225 52.037 0.055 0.000 0.638 249 A CB -1.264 17.749 19.000 0.020 0.000 0.831 249 A HN 0.929 nan 8.150 nan 0.000 0.450 250 G N -1.481 107.348 108.800 0.049 0.000 2.586 250 G HA2 -0.103 3.858 3.960 0.002 0.000 0.215 250 G HA3 -0.103 3.858 3.960 0.002 0.000 0.215 250 G C 0.872 175.802 174.900 0.051 0.000 1.128 250 G CA 1.151 46.275 45.100 0.040 0.000 0.774 250 G HN 0.505 nan 8.290 nan 0.000 0.543 251 D N -0.998 119.449 120.400 0.079 0.000 2.366 251 D HA 0.091 4.732 4.640 0.002 0.000 0.205 251 D C 0.381 176.742 176.300 0.101 0.000 1.022 251 D CA -0.508 53.536 54.000 0.073 0.000 0.868 251 D CB 0.174 41.016 40.800 0.070 0.000 0.953 251 D HN 0.245 nan 8.370 nan 0.000 0.514 252 F N 2.657 122.612 119.950 0.010 0.000 2.484 252 F HA 0.255 4.783 4.527 0.002 0.000 0.360 252 F C 0.258 176.063 175.800 0.009 0.000 1.101 252 F CA -0.151 57.861 58.000 0.022 0.000 1.251 252 F CB 0.469 39.491 39.000 0.037 0.000 1.132 252 F HN -0.380 nan 8.300 nan 0.000 0.570 253 R N 6.588 126.476 120.500 -1.019 0.000 2.575 253 R HA 0.233 4.574 4.340 0.002 0.000 0.293 253 R C 0.485 176.140 176.300 -1.074 0.000 0.983 253 R CA -0.865 54.762 56.100 -0.788 0.000 0.887 253 R CB 1.527 31.613 30.300 -0.356 0.000 1.184 253 R HN 0.657 nan 8.270 nan 0.000 0.445 254 L N 2.544 123.387 121.223 -0.633 0.000 2.034 254 L HA -0.249 4.092 4.340 0.002 0.000 0.217 254 L C 2.058 178.860 176.870 -0.115 0.000 1.077 254 L CA 2.029 56.701 54.840 -0.280 0.000 0.769 254 L CB -0.508 41.465 42.059 -0.144 0.000 0.890 254 L HN 0.696 nan 8.230 nan 0.000 0.435 255 E N -1.468 118.658 120.200 -0.123 0.000 2.512 255 E HA -0.170 4.181 4.350 0.002 0.000 0.195 255 E C 1.836 178.448 176.600 0.020 0.000 1.083 255 E CA 0.346 56.737 56.400 -0.014 0.000 0.873 255 E CB -0.487 29.200 29.700 -0.022 0.000 0.897 255 E HN 0.527 nan 8.360 nan 0.000 0.514 256 M N -0.084 119.499 119.600 -0.029 0.000 2.319 256 M HA -0.029 4.452 4.480 0.002 0.000 0.265 256 M C 0.696 177.104 176.300 0.179 0.000 1.068 256 M CA 0.481 55.813 55.300 0.054 0.000 1.118 256 M CB -0.377 32.240 32.600 0.028 0.000 1.395 256 M HN 0.044 nan 8.290 nan 0.000 0.435 257 Y N 1.246 121.627 120.300 0.136 0.000 2.717 257 Y HA 0.138 4.689 4.550 0.002 0.000 0.330 257 Y C 0.677 176.638 175.900 0.101 0.000 1.217 257 Y CA -0.073 58.120 58.100 0.154 0.000 1.506 257 Y CB 0.496 39.061 38.460 0.176 0.000 1.268 257 Y HN 0.051 nan 8.280 nan 0.000 0.561 258 G N 6.825 115.641 108.800 0.027 0.000 4.106 258 G HA2 0.452 4.413 3.960 0.002 0.000 0.344 258 G HA3 0.452 4.413 3.960 0.002 0.000 0.344 258 G C -1.382 173.472 174.900 -0.077 0.000 1.477 258 G CA -0.170 44.751 45.100 -0.297 0.000 1.068 258 G HN 0.783 nan 8.290 nan 0.000 0.488 259 V N -0.602 119.316 119.914 0.006 0.000 2.667 259 V HA 0.690 4.811 4.120 0.002 0.000 0.308 259 V C 0.448 176.566 176.094 0.040 0.000 1.048 259 V CA -1.571 60.745 62.300 0.026 0.000 0.928 259 V CB 1.027 32.874 31.823 0.039 0.000 1.004 259 V HN 0.468 nan 8.190 nan 0.000 0.444 260 C N 5.953 125.280 119.300 0.045 0.000 2.629 260 C HA 0.370 4.831 4.460 0.002 0.000 0.410 260 C C 2.047 177.090 174.990 0.088 0.000 1.339 260 C CA -0.349 58.711 59.018 0.070 0.000 1.810 260 C CB 0.018 27.804 27.740 0.076 0.000 2.549 260 C HN 1.034 nan 8.230 nan 0.000 0.589 261 R N 2.832 123.397 120.500 0.107 0.000 2.200 261 R HA -0.116 4.225 4.340 0.002 0.000 0.234 261 R C 1.198 177.574 176.300 0.126 0.000 1.127 261 R CA 1.729 57.896 56.100 0.110 0.000 0.989 261 R CB -0.618 29.755 30.300 0.121 0.000 0.869 261 R HN 0.962 nan 8.270 nan 0.000 0.459 262 Y N -0.531 119.781 120.300 0.020 0.000 2.265 262 Y HA -0.115 4.436 4.550 0.002 0.000 0.290 262 Y C 2.337 178.241 175.900 0.006 0.000 1.137 262 Y CA 1.400 59.505 58.100 0.009 0.000 1.147 262 Y CB -0.274 38.183 38.460 -0.004 0.000 1.104 262 Y HN 0.143 nan 8.280 nan 0.000 0.514 263 C N 1.381 120.793 119.300 0.186 0.000 2.697 263 C HA 0.383 4.844 4.460 0.002 0.000 0.267 263 C C 0.975 175.982 174.990 0.030 0.000 1.278 263 C CA -0.232 58.842 59.018 0.094 0.000 1.708 263 C CB -0.963 26.886 27.740 0.182 0.000 1.860 263 C HN 0.622 nan 8.230 nan 0.000 0.589 264 R N 0.323 120.839 120.500 0.026 0.000 3.932 264 R HA -0.190 4.151 4.340 0.002 0.000 0.318 264 R C -0.179 176.134 176.300 0.021 0.000 1.219 264 R CA 1.188 57.296 56.100 0.014 0.000 0.889 264 R CB -2.198 28.094 30.300 -0.013 0.000 1.309 264 R HN 0.731 nan 8.270 nan 0.000 0.537 265 K N 0.144 120.563 120.400 0.032 0.000 2.109 265 K HA 0.478 4.800 4.320 0.002 0.000 0.243 265 K C 0.988 177.604 176.600 0.027 0.000 1.006 265 K CA 0.029 56.333 56.287 0.028 0.000 0.917 265 K CB 0.668 33.187 32.500 0.031 0.000 1.081 265 K HN 0.134 nan 8.250 nan 0.000 0.468 266 G N 0.331 109.145 108.800 0.024 0.000 2.544 266 G HA2 0.051 4.012 3.960 0.002 0.000 0.242 266 G HA3 0.051 4.012 3.960 0.002 0.000 0.242 266 G C 0.264 175.169 174.900 0.009 0.000 1.247 266 G CA -0.441 44.671 45.100 0.019 0.000 0.840 266 G HN 0.542 nan 8.290 nan 0.000 0.578 267 M N 0.884 120.478 119.600 -0.011 0.000 2.568 267 M HA 0.081 4.562 4.480 0.002 0.000 0.226 267 M C 1.078 177.366 176.300 -0.021 0.000 1.148 267 M CA 0.266 55.550 55.300 -0.026 0.000 1.007 267 M CB 0.219 32.776 32.600 -0.073 0.000 1.651 267 M HN 0.742 nan 8.290 nan 0.000 0.488 268 D N -0.822 119.576 120.400 -0.003 0.000 2.423 268 D HA 0.010 4.652 4.640 0.002 0.000 0.208 268 D C 1.321 177.629 176.300 0.013 0.000 1.068 268 D CA 0.552 54.556 54.000 0.006 0.000 0.860 268 D CB 0.257 41.066 40.800 0.016 0.000 0.992 268 D HN 0.231 nan 8.370 nan 0.000 0.504 269 V N 0.632 120.555 119.914 0.015 0.000 3.661 269 V HA 0.133 4.254 4.120 0.002 0.000 0.271 269 V C 0.930 177.037 176.094 0.021 0.000 1.315 269 V CA -0.197 62.115 62.300 0.020 0.000 1.072 269 V CB 0.748 32.584 31.823 0.022 0.000 0.830 269 V HN 0.398 nan 8.190 nan 0.000 0.443 270 C N 1.255 120.566 119.300 0.019 0.000 2.411 270 C HA 0.700 5.161 4.460 0.002 0.000 0.330 270 C C 1.376 176.375 174.990 0.014 0.000 1.224 270 C CA 0.269 59.300 59.018 0.022 0.000 1.770 270 C CB 0.088 27.845 27.740 0.029 0.000 2.297 270 C HN 1.022 nan 8.230 nan 0.000 0.507 271 G N 4.911 113.717 108.800 0.010 0.000 2.298 271 G HA2 -0.197 3.764 3.960 0.002 0.000 0.287 271 G HA3 -0.197 3.764 3.960 0.002 0.000 0.287 271 G C 0.276 175.185 174.900 0.015 0.000 1.075 271 G CA 0.620 45.721 45.100 0.003 0.000 0.960 271 G HN 1.208 nan 8.290 nan 0.000 0.502 272 T N -1.923 112.643 114.554 0.021 0.000 3.086 272 T HA 0.525 4.876 4.350 0.002 0.000 0.250 272 T C 0.741 175.465 174.700 0.040 0.000 1.074 272 T CA 0.754 62.869 62.100 0.025 0.000 0.988 272 T CB 0.807 69.689 68.868 0.023 0.000 0.988 272 T HN 1.306 nan 8.240 nan 0.000 0.530 273 S N 0.525 116.254 115.700 0.048 0.000 2.563 273 S HA 0.296 4.767 4.470 0.002 0.000 0.279 273 S C -1.388 173.267 174.600 0.092 0.000 1.155 273 S CA -0.788 57.459 58.200 0.079 0.000 0.928 273 S CB 0.806 64.045 63.200 0.066 0.000 1.107 273 S HN 0.479 nan 8.310 nan 0.000 0.462 274 H N 2.865 121.967 119.070 0.054 0.000 2.964 274 H HA 0.199 4.756 4.556 0.002 0.000 0.328 274 H C 1.101 176.419 175.328 -0.017 0.000 1.030 274 H CA 0.307 56.364 56.048 0.015 0.000 1.445 274 H CB 0.785 30.554 29.762 0.011 0.000 1.449 274 H HN 0.477 nan 8.280 nan 0.000 0.581 275 Q N 2.963 122.841 119.800 0.131 0.000 2.384 275 Q HA 0.022 4.363 4.340 0.002 0.000 0.207 275 Q C 0.009 176.067 176.000 0.097 0.000 0.904 275 Q CA 0.752 56.601 55.803 0.077 0.000 0.933 275 Q CB 0.872 29.593 28.738 -0.027 0.000 1.077 275 Q HN 0.769 nan 8.270 nan 0.000 0.522 276 Q N 0.247 120.213 119.800 0.278 0.000 2.366 276 Q HA 0.208 4.549 4.340 0.002 0.000 0.356 276 Q C -0.834 175.039 176.000 -0.211 0.000 0.866 276 Q CA -0.146 55.679 55.803 0.037 0.000 1.109 276 Q CB 1.074 29.779 28.738 -0.054 0.000 1.361 276 Q HN -0.052 nan 8.270 nan 0.000 0.404 277 T N 4.414 118.721 114.554 -0.413 0.000 2.778 277 T HA 0.024 4.376 4.350 0.002 0.000 0.282 277 T C -2.051 172.179 174.700 -0.783 0.000 0.983 277 T CA -0.292 61.293 62.100 -0.858 0.000 1.193 277 T CB 0.220 68.663 68.868 -0.708 0.000 0.938 277 T HN 0.195 nan 8.240 nan 0.000 0.523 278 P HA 0.194 nan 4.420 nan 0.000 0.237 278 P C 0.238 177.016 177.300 -0.870 0.000 1.788 278 P CA -0.229 62.438 63.100 -0.722 0.000 1.061 278 P CB -0.141 31.148 31.700 -0.684 0.000 1.967 279 H N 1.235 120.012 119.070 -0.488 0.000 2.426 279 H HA -0.181 4.377 4.556 0.002 0.000 0.298 279 H C 1.950 177.098 175.328 -0.300 0.000 1.107 279 H CA 2.028 57.869 56.048 -0.345 0.000 1.298 279 H CB -0.005 29.654 29.762 -0.171 0.000 1.377 279 H HN 0.424 nan 8.280 nan 0.000 0.519 280 D N 0.822 121.131 120.400 -0.152 0.000 2.221 280 D HA -0.182 4.459 4.640 0.002 0.000 0.204 280 D C 1.780 177.992 176.300 -0.147 0.000 0.982 280 D CA 0.988 54.916 54.000 -0.121 0.000 0.857 280 D CB -0.238 40.500 40.800 -0.102 0.000 0.934 280 D HN 0.436 nan 8.370 nan 0.000 0.475 281 L N -0.856 120.197 121.223 -0.283 0.000 2.209 281 L HA -0.058 4.283 4.340 0.002 0.000 0.207 281 L C 1.387 178.199 176.870 -0.096 0.000 1.094 281 L CA 0.435 55.156 54.840 -0.199 0.000 0.790 281 L CB -0.140 41.719 42.059 -0.333 0.000 0.932 281 L HN -0.027 nan 8.230 nan 0.000 0.447 282 Y N 0.360 120.469 120.300 -0.318 0.000 2.495 282 Y HA 0.030 4.581 4.550 0.002 0.000 0.293 282 Y C 1.530 177.315 175.900 -0.193 0.000 1.186 282 Y CA -0.431 57.348 58.100 -0.535 0.000 1.266 282 Y CB -0.709 37.146 38.460 -1.009 0.000 1.101 282 Y HN 0.225 nan 8.280 nan 0.000 0.517 283 K N -0.686 119.734 120.400 0.034 0.000 2.358 283 K HA 0.097 4.418 4.320 0.002 0.000 0.197 283 K C -0.020 176.604 176.600 0.039 0.000 1.025 283 K CA 0.043 56.355 56.287 0.043 0.000 1.104 283 K CB 0.232 32.738 32.500 0.010 0.000 0.855 283 K HN 0.021 nan 8.250 nan 0.000 0.531 284 N N 2.060 120.784 118.700 0.041 0.000 2.682 284 N HA -0.018 4.723 4.740 0.002 0.000 0.252 284 N C -0.385 175.163 175.510 0.063 0.000 1.081 284 N CA -0.399 52.666 53.050 0.026 0.000 0.844 284 N CB 0.992 39.460 38.487 -0.032 0.000 1.167 284 N HN 0.192 nan 8.380 nan 0.000 0.523 285 E N 2.087 122.332 120.200 0.075 0.000 2.301 285 E HA -0.022 4.329 4.350 0.002 0.000 0.195 285 E C -0.124 176.506 176.600 0.050 0.000 1.171 285 E CA 0.227 56.677 56.400 0.083 0.000 1.142 285 E CB 0.347 30.097 29.700 0.084 0.000 1.218 285 E HN 0.632 nan 8.360 nan 0.000 0.448 286 E N 0.527 120.750 120.200 0.038 0.000 2.340 286 E HA -0.005 4.346 4.350 0.002 0.000 0.194 286 E C -0.195 176.428 176.600 0.037 0.000 0.996 286 E CA 0.517 56.931 56.400 0.025 0.000 0.869 286 E CB 0.312 30.017 29.700 0.007 0.000 0.835 286 E HN 0.136 nan 8.360 nan 0.000 0.493 287 D N 0.252 120.687 120.400 0.058 0.000 2.879 287 D HA 0.183 4.824 4.640 0.002 0.000 0.351 287 D C -2.655 173.756 176.300 0.186 0.000 1.239 287 D CA -1.839 52.223 54.000 0.103 0.000 0.771 287 D CB 0.472 41.318 40.800 0.076 0.000 1.176 287 D HN -0.020 nan 8.370 nan 0.000 0.496 288 P HA 0.350 nan 4.420 nan 0.000 0.276 288 P C -0.222 177.259 177.300 0.301 0.000 1.261 288 P CA -0.686 62.566 63.100 0.253 0.000 0.800 288 P CB 1.025 32.845 31.700 0.199 0.000 1.066 289 I N 1.805 122.576 120.570 0.336 0.000 2.297 289 I HA 0.099 4.270 4.170 0.002 0.000 0.291 289 I C 1.635 177.839 176.117 0.145 0.000 1.033 289 I CA -0.198 61.276 61.300 0.290 0.000 1.253 289 I CB -0.046 38.022 38.000 0.114 0.000 1.396 289 I HN 0.582 nan 8.210 nan 0.000 0.476 290 H N 7.935 127.076 119.070 0.119 0.000 2.293 290 H HA -0.228 4.329 4.556 0.002 0.000 0.300 290 H C 1.809 177.163 175.328 0.044 0.000 1.082 290 H CA 2.393 58.473 56.048 0.055 0.000 1.308 290 H CB -0.131 29.675 29.762 0.074 0.000 1.375 290 H HN 0.579 nan 8.280 nan 0.000 0.495 291 F N -0.137 119.758 119.950 -0.092 0.000 2.269 291 F HA 0.087 4.615 4.527 0.002 0.000 0.301 291 F C 2.316 178.158 175.800 0.071 0.000 1.082 291 F CA 0.926 58.853 58.000 -0.122 0.000 1.360 291 F CB -0.897 38.038 39.000 -0.109 0.000 1.041 291 F HN 0.235 nan 8.300 nan 0.000 0.512 292 A N 0.978 123.387 122.820 -0.686 0.000 1.897 292 A HA -0.080 4.241 4.320 0.002 0.000 0.215 292 A C 2.340 179.824 177.584 -0.168 0.000 1.181 292 A CA 1.375 53.238 52.037 -0.289 0.000 0.620 292 A CB -0.631 18.173 19.000 -0.327 0.000 0.821 292 A HN 0.437 nan 8.150 nan 0.000 0.443 293 K N -0.420 119.784 120.400 -0.326 0.000 2.001 293 K HA -0.123 4.198 4.320 0.002 0.000 0.208 293 K C 1.766 178.162 176.600 -0.339 0.000 1.048 293 K CA 1.709 57.712 56.287 -0.474 0.000 0.932 293 K CB -0.442 31.760 32.500 -0.497 0.000 0.715 293 K HN 0.607 nan 8.250 nan 0.000 0.437 294 I N -0.120 120.253 120.570 -0.328 0.000 2.394 294 I HA -0.132 4.039 4.170 0.002 0.000 0.251 294 I C 2.181 178.164 176.117 -0.223 0.000 1.136 294 I CA 1.292 62.438 61.300 -0.257 0.000 1.425 294 I CB -0.637 37.202 38.000 -0.269 0.000 1.079 294 I HN -0.068 nan 8.210 nan 0.000 0.425 295 A N 0.937 123.636 122.820 -0.202 0.000 2.066 295 A HA 0.357 4.678 4.320 0.002 0.000 0.218 295 A C 2.067 179.382 177.584 -0.448 0.000 1.157 295 A CA 0.875 52.708 52.037 -0.340 0.000 0.670 295 A CB -1.143 17.681 19.000 -0.294 0.000 0.804 295 A HN 0.861 nan 8.150 nan 0.000 0.453 296 G N -2.415 106.177 108.800 -0.348 0.000 2.171 296 G HA2 -0.303 3.659 3.960 0.002 0.000 0.238 296 G HA3 -0.303 3.659 3.960 0.002 0.000 0.238 296 G C 0.344 175.072 174.900 -0.286 0.000 1.039 296 G CA 0.436 45.352 45.100 -0.306 0.000 0.759 296 G HN 0.533 nan 8.290 nan 0.000 0.501 297 Y N -1.056 119.191 120.300 -0.087 0.000 2.516 297 Y HA 0.310 4.861 4.550 0.002 0.000 0.291 297 Y C 1.438 177.351 175.900 0.022 0.000 1.131 297 Y CA 1.369 59.466 58.100 -0.004 0.000 1.281 297 Y CB 0.125 38.610 38.460 0.043 0.000 1.013 297 Y HN 0.770 nan 8.280 nan 0.000 0.554 298 Y N 0.000 120.156 120.300 -0.239 0.000 2.660 298 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 298 Y CA 0.000 57.954 58.100 -0.243 0.000 1.940 298 Y CB 0.000 38.211 38.460 -0.415 0.000 1.050 298 Y HN 0.000 nan 8.280 nan 0.000 0.758