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 2vsu_1_B DATA FIRST_RESID 4 DATA SEQUENCE YEGRWKTVKV EIEDGIAFVI LNRPEKRNAM SPTLNREMID VLETLEQDPA DATA SEQUENCE AGVLVLTGAG EAWTAGMDLK EYFREVDAGP EILQEKIRRE ASQWQWKLLR DATA SEQUENCE MYAKPTIAMV NGWCFGGGFA PLVACDLAIC ADEATFGLSE INWGIPPGNL DATA SEQUENCE VSKAMADTVG HRQSLYYIMT GKTFGGQKAA EMGLVNESVP LAQLREVTIE DATA SEQUENCE LARNLLEKNP VVLRAAKHGF KRCRELTWEQ NEDYLYAKLD QSRLLDTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.856 175.900 -0.074 0.000 1.272 4 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 4 Y CB 0.000 38.530 38.460 0.116 0.000 1.050 5 E N 1.382 121.633 120.200 0.085 0.000 2.417 5 E HA 0.349 4.700 4.350 0.001 0.000 0.261 5 E C 1.204 177.798 176.600 -0.009 0.000 1.000 5 E CA 1.037 57.468 56.400 0.051 0.000 0.919 5 E CB 0.245 29.962 29.700 0.029 0.000 0.955 5 E HN 0.530 nan 8.360 nan 0.000 0.455 6 G N 3.461 112.265 108.800 0.006 0.000 2.168 6 G HA2 -0.394 3.567 3.960 0.001 0.000 0.257 6 G HA3 -0.394 3.567 3.960 0.001 0.000 0.257 6 G C 0.947 175.785 174.900 -0.103 0.000 0.997 6 G CA 0.864 45.948 45.100 -0.027 0.000 0.708 6 G HN 0.629 nan 8.290 nan 0.000 0.520 7 R N -1.235 119.144 120.500 -0.202 0.000 2.093 7 R HA 0.113 4.453 4.340 0.001 0.000 0.224 7 R C 0.673 176.633 176.300 -0.566 0.000 1.101 7 R CA 1.063 56.843 56.100 -0.532 0.000 0.979 7 R CB 0.045 29.739 30.300 -1.009 0.000 0.877 7 R HN 0.446 nan 8.270 nan 0.000 0.441 8 W N 0.038 121.330 121.300 -0.012 0.000 2.761 8 W HA 0.282 4.942 4.660 0.001 0.000 0.340 8 W C 0.499 176.991 176.519 -0.044 0.000 1.072 8 W CA -1.030 56.290 57.345 -0.041 0.000 1.215 8 W CB 1.428 30.843 29.460 -0.076 0.000 1.420 8 W HN -0.019 nan 8.180 nan 0.000 0.519 9 K N 0.194 120.698 120.400 0.173 0.000 2.155 9 K HA -0.111 4.209 4.320 0.001 0.000 0.203 9 K C 1.541 178.174 176.600 0.055 0.000 1.052 9 K CA 1.894 58.228 56.287 0.080 0.000 0.948 9 K CB 0.229 32.758 32.500 0.049 0.000 0.728 9 K HN 0.494 nan 8.250 nan 0.000 0.448 10 T N -2.250 112.330 114.554 0.043 0.000 3.040 10 T HA 0.202 4.553 4.350 0.001 0.000 0.266 10 T C -0.036 174.615 174.700 -0.082 0.000 1.005 10 T CA -0.200 61.883 62.100 -0.028 0.000 0.906 10 T CB 0.348 69.177 68.868 -0.064 0.000 1.082 10 T HN -0.029 nan 8.240 nan 0.000 0.531 11 V N -1.721 118.163 119.914 -0.050 0.000 2.851 11 V HA 0.759 4.880 4.120 0.001 0.000 0.307 11 V C -1.221 174.886 176.094 0.023 0.000 1.129 11 V CA -1.346 60.876 62.300 -0.131 0.000 0.932 11 V CB 2.124 33.716 31.823 -0.386 0.000 1.024 11 V HN 0.313 nan 8.190 nan 0.000 0.426 12 K N 2.735 123.138 120.400 0.005 0.000 2.259 12 K HA 0.853 5.173 4.320 0.001 0.000 0.252 12 K C -1.723 174.913 176.600 0.059 0.000 0.936 12 K CA -0.726 55.620 56.287 0.099 0.000 0.810 12 K CB 2.421 34.964 32.500 0.071 0.000 1.143 12 K HN 0.734 nan 8.250 nan 0.000 0.427 13 V N 3.682 123.676 119.914 0.133 0.000 2.409 13 V HA 0.302 4.422 4.120 0.001 0.000 0.291 13 V C -0.997 175.193 176.094 0.160 0.000 1.020 13 V CA -0.713 61.627 62.300 0.067 0.000 0.848 13 V CB 1.456 33.218 31.823 -0.102 0.000 0.990 13 V HN 0.831 nan 8.190 nan 0.000 0.430 14 E N 5.184 125.492 120.200 0.180 0.000 2.141 14 E HA 0.486 4.837 4.350 0.001 0.000 0.259 14 E C -0.929 175.834 176.600 0.271 0.000 0.883 14 E CA -0.314 56.214 56.400 0.212 0.000 0.744 14 E CB 1.876 31.665 29.700 0.149 0.000 1.150 14 E HN 0.588 nan 8.360 nan 0.000 0.420 15 I N 3.077 123.794 120.570 0.246 0.000 2.301 15 I HA 0.115 4.286 4.170 0.001 0.000 0.292 15 I C 0.119 176.355 176.117 0.198 0.000 1.046 15 I CA -0.060 61.373 61.300 0.222 0.000 1.282 15 I CB 0.612 38.748 38.000 0.227 0.000 1.409 15 I HN 0.362 nan 8.210 nan 0.000 0.484 16 E N 6.258 126.590 120.200 0.219 0.000 2.092 16 E HA 0.143 4.494 4.350 0.001 0.000 0.271 16 E C -0.920 175.761 176.600 0.135 0.000 0.919 16 E CA -0.623 55.884 56.400 0.178 0.000 0.760 16 E CB 0.897 30.740 29.700 0.239 0.000 1.106 16 E HN 0.471 nan 8.360 nan 0.000 0.408 17 D N 3.209 123.668 120.400 0.099 0.000 2.740 17 D HA -0.235 4.406 4.640 0.001 0.000 0.231 17 D C 0.944 177.282 176.300 0.065 0.000 1.194 17 D CA 1.533 55.577 54.000 0.073 0.000 0.673 17 D CB -0.871 39.970 40.800 0.067 0.000 0.995 17 D HN 1.052 nan 8.370 nan 0.000 0.411 18 G N -0.596 108.241 108.800 0.063 0.000 2.253 18 G HA2 -0.328 3.632 3.960 0.001 0.000 0.251 18 G HA3 -0.328 3.632 3.960 0.001 0.000 0.251 18 G C 0.429 175.343 174.900 0.024 0.000 0.998 18 G CA 0.221 45.348 45.100 0.044 0.000 0.621 18 G HN 0.541 nan 8.290 nan 0.000 0.524 19 I N 1.846 122.429 120.570 0.022 0.000 2.328 19 I HA 0.598 4.768 4.170 0.001 0.000 0.287 19 I C 0.643 176.705 176.117 -0.092 0.000 1.012 19 I CA -0.467 60.785 61.300 -0.080 0.000 1.195 19 I CB 1.739 39.660 38.000 -0.132 0.000 1.350 19 I HN 0.250 nan 8.210 nan 0.000 0.464 20 A N 7.357 130.109 122.820 -0.113 0.000 2.343 20 A HA 0.527 4.847 4.320 0.001 0.000 0.305 20 A C -0.605 176.885 177.584 -0.157 0.000 1.308 20 A CA -0.188 51.822 52.037 -0.045 0.000 0.949 20 A CB -0.361 18.637 19.000 -0.003 0.000 1.148 20 A HN 0.549 nan 8.150 nan 0.000 0.545 21 F N 2.455 122.420 119.950 0.025 0.000 2.444 21 F HA 0.334 4.862 4.527 0.001 0.000 0.360 21 F C 0.371 176.156 175.800 -0.024 0.000 1.106 21 F CA 0.084 58.092 58.000 0.013 0.000 1.170 21 F CB 1.420 40.435 39.000 0.026 0.000 1.113 21 F HN 0.253 nan 8.300 nan 0.000 0.521 22 V N 6.369 126.324 119.914 0.068 0.000 2.333 22 V HA 0.321 4.441 4.120 0.001 0.000 0.274 22 V C 0.075 176.156 176.094 -0.023 0.000 1.028 22 V CA -0.591 61.681 62.300 -0.048 0.000 0.851 22 V CB 0.983 32.715 31.823 -0.153 0.000 1.000 22 V HN 0.490 nan 8.190 nan 0.000 0.456 23 I N 6.105 126.654 120.570 -0.036 0.000 2.359 23 I HA 0.340 4.511 4.170 0.001 0.000 0.284 23 I C -0.025 176.023 176.117 -0.116 0.000 1.018 23 I CA -0.424 60.858 61.300 -0.030 0.000 1.173 23 I CB 1.282 39.292 38.000 0.017 0.000 1.326 23 I HN 0.380 nan 8.210 nan 0.000 0.462 24 L N 6.415 127.532 121.223 -0.177 0.000 2.559 24 L HA 0.067 4.408 4.340 0.001 0.000 0.274 24 L C 0.796 177.594 176.870 -0.121 0.000 1.205 24 L CA 0.525 55.238 54.840 -0.212 0.000 0.907 24 L CB -0.190 41.697 42.059 -0.287 0.000 1.153 24 L HN 0.709 nan 8.230 nan 0.000 0.490 25 N N 3.679 122.318 118.700 -0.102 0.000 2.679 25 N HA 0.231 4.971 4.740 0.001 0.000 0.302 25 N C -0.484 175.005 175.510 -0.034 0.000 1.941 25 N CA -0.363 52.658 53.050 -0.048 0.000 0.875 25 N CB 0.369 38.841 38.487 -0.025 0.000 1.278 25 N HN 0.596 nan 8.380 nan 0.000 0.490 26 R N 1.012 121.491 120.500 -0.036 0.000 2.835 26 R HA 0.238 4.579 4.340 0.001 0.000 0.290 26 R C -1.875 174.422 176.300 -0.004 0.000 1.410 26 R CA -1.307 54.782 56.100 -0.019 0.000 1.590 26 R CB 1.079 31.365 30.300 -0.024 0.000 1.288 26 R HN 0.288 nan 8.270 nan 0.000 0.637 27 P HA -0.214 nan 4.420 nan 0.000 0.220 27 P C 0.905 178.221 177.300 0.028 0.000 1.148 27 P CA 1.262 64.377 63.100 0.026 0.000 0.803 27 P CB 0.378 32.095 31.700 0.028 0.000 0.782 28 E N 0.584 120.793 120.200 0.015 0.000 2.268 28 E HA -0.148 4.203 4.350 0.001 0.000 0.195 28 E C 1.074 177.674 176.600 0.000 0.000 0.995 28 E CA 1.106 57.512 56.400 0.010 0.000 0.836 28 E CB -0.617 29.086 29.700 0.006 0.000 0.763 28 E HN 0.168 nan 8.360 nan 0.000 0.491 29 K N 0.831 121.229 120.400 -0.003 0.000 2.498 29 K HA 0.179 4.500 4.320 0.001 0.000 0.207 29 K C -0.156 176.438 176.600 -0.011 0.000 1.033 29 K CA -0.435 55.843 56.287 -0.015 0.000 1.138 29 K CB 0.474 32.964 32.500 -0.017 0.000 0.860 29 K HN -0.016 nan 8.250 nan 0.000 0.490 30 R N 1.401 121.909 120.500 0.012 0.000 3.516 30 R HA -0.186 4.154 4.340 0.001 0.000 0.271 30 R C -0.573 175.756 176.300 0.049 0.000 1.098 30 R CA 0.459 56.589 56.100 0.051 0.000 0.732 30 R CB -2.595 27.722 30.300 0.027 0.000 1.152 30 R HN 0.429 nan 8.270 nan 0.000 0.455 31 N N -3.040 115.668 118.700 0.013 0.000 2.735 31 N HA -0.216 4.524 4.740 0.001 0.000 0.248 31 N C 0.230 175.731 175.510 -0.015 0.000 1.083 31 N CA 1.328 54.365 53.050 -0.022 0.000 0.703 31 N CB -1.206 37.246 38.487 -0.059 0.000 1.005 31 N HN 0.680 nan 8.380 nan 0.000 0.550 32 A N 0.094 122.913 122.820 -0.002 0.000 2.483 32 A HA 0.364 4.685 4.320 0.001 0.000 0.238 32 A C 0.988 178.586 177.584 0.024 0.000 1.070 32 A CA 0.131 52.172 52.037 0.008 0.000 0.770 32 A CB 0.261 19.250 19.000 -0.018 0.000 1.008 32 A HN 0.313 nan 8.150 nan 0.000 0.497 33 M N 3.579 123.218 119.600 0.065 0.000 2.365 33 M HA 0.178 4.658 4.480 0.001 0.000 0.350 33 M C 0.489 176.879 176.300 0.151 0.000 1.274 33 M CA -0.081 55.294 55.300 0.124 0.000 1.252 33 M CB 0.273 33.004 32.600 0.218 0.000 1.297 33 M HN 0.815 nan 8.290 nan 0.000 0.438 34 S N 2.330 118.090 115.700 0.099 0.000 2.652 34 S HA 0.441 4.912 4.470 0.001 0.000 0.270 34 S C -2.073 172.580 174.600 0.088 0.000 1.243 34 S CA -1.258 57.003 58.200 0.102 0.000 0.999 34 S CB 0.838 64.064 63.200 0.044 0.000 0.973 34 S HN 0.316 nan 8.310 nan 0.000 0.544 35 P HA -0.103 nan 4.420 nan 0.000 0.216 35 P C 1.460 178.749 177.300 -0.018 0.000 1.153 35 P CA 1.602 64.679 63.100 -0.038 0.000 0.858 35 P CB -0.382 31.234 31.700 -0.139 0.000 0.789 36 T N -0.026 114.517 114.554 -0.019 0.000 2.635 36 T HA -0.200 4.151 4.350 0.001 0.000 0.267 36 T C 1.745 176.412 174.700 -0.054 0.000 1.040 36 T CA 1.267 63.353 62.100 -0.024 0.000 1.156 36 T CB -1.094 67.767 68.868 -0.012 0.000 0.863 36 T HN 0.080 nan 8.240 nan 0.000 0.430 37 L N 1.301 122.484 121.223 -0.066 0.000 2.012 37 L HA -0.194 4.147 4.340 0.001 0.000 0.210 37 L C 2.304 179.018 176.870 -0.260 0.000 1.073 37 L CA 1.542 56.284 54.840 -0.163 0.000 0.748 37 L CB -0.441 41.538 42.059 -0.132 0.000 0.891 37 L HN 0.175 nan 8.230 nan 0.000 0.431 38 N N 0.235 118.900 118.700 -0.059 0.000 2.069 38 N HA -0.217 4.523 4.740 0.001 0.000 0.191 38 N C 1.880 177.348 175.510 -0.070 0.000 1.031 38 N CA 1.679 54.768 53.050 0.064 0.000 0.852 38 N CB -0.395 38.276 38.487 0.307 0.000 1.018 38 N HN 0.407 nan 8.380 nan 0.000 0.423 39 R N 0.974 121.443 120.500 -0.053 0.000 2.092 39 R HA -0.020 4.321 4.340 0.001 0.000 0.231 39 R C 2.007 178.244 176.300 -0.105 0.000 1.119 39 R CA 0.991 57.063 56.100 -0.047 0.000 0.970 39 R CB -0.119 30.171 30.300 -0.016 0.000 0.864 39 R HN 0.456 nan 8.270 nan 0.000 0.440 40 E N 0.042 120.139 120.200 -0.171 0.000 2.072 40 E HA -0.151 4.200 4.350 0.001 0.000 0.191 40 E C 2.018 178.263 176.600 -0.592 0.000 0.985 40 E CA 0.880 57.109 56.400 -0.284 0.000 0.801 40 E CB 0.015 29.579 29.700 -0.226 0.000 0.750 40 E HN 0.170 nan 8.360 nan 0.000 0.452 41 M N 0.413 119.587 119.600 -0.710 0.000 2.213 41 M HA -0.125 4.355 4.480 0.001 0.000 0.263 41 M C 2.249 178.256 176.300 -0.489 0.000 1.062 41 M CA 1.221 55.983 55.300 -0.897 0.000 1.105 41 M CB -0.630 30.884 32.600 -1.809 0.000 1.385 41 M HN 0.151 nan 8.290 nan 0.000 0.417 42 I N 0.033 120.445 120.570 -0.263 0.000 2.179 42 I HA -0.313 3.858 4.170 0.001 0.000 0.242 42 I C 2.157 178.227 176.117 -0.078 0.000 1.088 42 I CA 1.592 62.855 61.300 -0.063 0.000 1.357 42 I CB -0.488 37.517 38.000 0.007 0.000 1.051 42 I HN 0.246 nan 8.210 nan 0.000 0.409 43 D N 0.496 120.835 120.400 -0.101 0.000 2.144 43 D HA -0.137 4.503 4.640 0.001 0.000 0.200 43 D C 2.162 178.420 176.300 -0.070 0.000 0.978 43 D CA 1.078 55.087 54.000 0.014 0.000 0.833 43 D CB 0.094 41.016 40.800 0.202 0.000 0.961 43 D HN 0.071 nan 8.370 nan 0.000 0.470 44 V N 0.525 120.168 119.914 -0.452 0.000 2.261 44 V HA -0.226 3.894 4.120 0.001 0.000 0.246 44 V C 2.702 178.637 176.094 -0.265 0.000 1.047 44 V CA 1.378 63.301 62.300 -0.627 0.000 1.015 44 V CB -0.530 30.688 31.823 -1.008 0.000 0.642 44 V HN 0.316 nan 8.190 nan 0.000 0.446 45 L N -0.498 120.603 121.223 -0.204 0.000 2.046 45 L HA -0.206 4.135 4.340 0.001 0.000 0.208 45 L C 2.592 179.573 176.870 0.186 0.000 1.077 45 L CA 1.749 56.560 54.840 -0.048 0.000 0.747 45 L CB -0.666 41.337 42.059 -0.094 0.000 0.896 45 L HN 0.397 nan 8.230 nan 0.000 0.432 46 E N -0.435 119.836 120.200 0.118 0.000 2.058 46 E HA -0.195 4.156 4.350 0.001 0.000 0.194 46 E C 2.109 178.791 176.600 0.136 0.000 0.997 46 E CA 1.902 58.382 56.400 0.133 0.000 0.801 46 E CB -0.091 29.666 29.700 0.095 0.000 0.746 46 E HN 0.444 nan 8.360 nan 0.000 0.450 47 T N 1.419 116.056 114.554 0.137 0.000 2.737 47 T HA -0.096 4.254 4.350 0.001 0.000 0.265 47 T C 1.920 176.727 174.700 0.179 0.000 1.038 47 T CA 0.774 62.987 62.100 0.188 0.000 1.144 47 T CB -0.157 68.888 68.868 0.294 0.000 0.866 47 T HN 0.087 nan 8.240 nan 0.000 0.434 48 L N 0.822 122.124 121.223 0.132 0.000 2.201 48 L HA -0.039 4.302 4.340 0.001 0.000 0.212 48 L C 2.768 179.744 176.870 0.178 0.000 1.105 48 L CA 1.098 56.024 54.840 0.143 0.000 0.775 48 L CB -0.513 41.596 42.059 0.083 0.000 0.913 48 L HN 0.381 nan 8.230 nan 0.000 0.440 49 E N 0.114 120.427 120.200 0.189 0.000 2.085 49 E HA -0.239 4.112 4.350 0.001 0.000 0.194 49 E C 1.751 178.358 176.600 0.012 0.000 0.994 49 E CA 1.104 57.514 56.400 0.017 0.000 0.801 49 E CB 0.229 29.902 29.700 -0.045 0.000 0.743 49 E HN 0.465 nan 8.360 nan 0.000 0.453 50 Q N 0.428 120.267 119.800 0.064 0.000 2.360 50 Q HA 0.024 4.364 4.340 0.001 0.000 0.202 50 Q C -0.274 175.774 176.000 0.080 0.000 0.915 50 Q CA 0.240 56.078 55.803 0.058 0.000 0.943 50 Q CB 0.356 29.131 28.738 0.063 0.000 1.064 50 Q HN 0.128 nan 8.270 nan 0.000 0.511 51 D N 2.202 122.672 120.400 0.116 0.000 2.339 51 D HA 0.079 4.720 4.640 0.001 0.000 0.241 51 D C -1.504 174.855 176.300 0.099 0.000 1.183 51 D CA -2.134 51.949 54.000 0.137 0.000 0.859 51 D CB 1.420 42.365 40.800 0.241 0.000 1.067 51 D HN -0.079 nan 8.370 nan 0.000 0.484 52 P HA -0.101 nan 4.420 nan 0.000 0.225 52 P C 0.812 178.147 177.300 0.058 0.000 1.148 52 P CA 0.487 63.617 63.100 0.050 0.000 0.779 52 P CB 0.247 31.969 31.700 0.036 0.000 0.780 53 A N -0.131 122.736 122.820 0.079 0.000 2.206 53 A HA 0.297 4.617 4.320 0.001 0.000 0.211 53 A C 1.499 179.138 177.584 0.091 0.000 1.158 53 A CA 0.551 52.638 52.037 0.083 0.000 0.761 53 A CB -0.706 18.351 19.000 0.096 0.000 0.801 53 A HN 0.258 nan 8.150 nan 0.000 0.473 54 A N -0.132 122.746 122.820 0.096 0.000 2.341 54 A HA 0.553 4.874 4.320 0.001 0.000 0.326 54 A C 1.176 178.796 177.584 0.059 0.000 1.402 54 A CA 0.099 52.186 52.037 0.083 0.000 0.957 54 A CB 0.094 19.157 19.000 0.105 0.000 1.151 54 A HN 0.460 nan 8.150 nan 0.000 0.533 55 G N 1.187 110.010 108.800 0.038 0.000 2.545 55 G HA2 0.369 4.330 3.960 0.001 0.000 0.212 55 G HA3 0.369 4.330 3.960 0.001 0.000 0.212 55 G C 0.259 175.172 174.900 0.022 0.000 1.144 55 G CA 0.650 45.764 45.100 0.024 0.000 0.813 55 G HN 0.665 nan 8.290 nan 0.000 0.531 56 V N 0.342 120.259 119.914 0.006 0.000 2.888 56 V HA 0.499 4.619 4.120 0.001 0.000 0.309 56 V C -1.319 174.751 176.094 -0.040 0.000 1.114 56 V CA -0.799 61.498 62.300 -0.005 0.000 0.940 56 V CB 2.370 34.171 31.823 -0.036 0.000 1.021 56 V HN 0.043 nan 8.190 nan 0.000 0.426 57 L N 3.721 124.935 121.223 -0.016 0.000 2.307 57 L HA 0.674 5.014 4.340 0.001 0.000 0.284 57 L C -0.372 176.429 176.870 -0.114 0.000 1.023 57 L CA -0.151 54.651 54.840 -0.064 0.000 0.810 57 L CB 1.922 43.969 42.059 -0.019 0.000 1.231 57 L HN 0.439 nan 8.230 nan 0.000 0.423 58 V N 4.651 124.436 119.914 -0.216 0.000 2.384 58 V HA 0.405 4.526 4.120 0.001 0.000 0.287 58 V C -0.500 175.593 176.094 -0.001 0.000 1.020 58 V CA -0.685 61.518 62.300 -0.161 0.000 0.850 58 V CB 1.739 33.314 31.823 -0.413 0.000 0.987 58 V HN 0.461 nan 8.190 nan 0.000 0.436 59 L N 5.423 126.718 121.223 0.121 0.000 2.264 59 L HA 0.806 5.147 4.340 0.001 0.000 0.289 59 L C -0.005 177.105 176.870 0.400 0.000 1.044 59 L CA 1.060 56.016 54.840 0.194 0.000 0.807 59 L CB 1.383 43.589 42.059 0.245 0.000 1.192 59 L HN 0.815 nan 8.230 nan 0.000 0.425 60 T N 2.614 117.328 114.554 0.267 0.000 2.787 60 T HA 0.824 5.174 4.350 0.001 0.000 0.297 60 T C -0.731 174.010 174.700 0.068 0.000 1.221 60 T CA -0.162 62.153 62.100 0.359 0.000 1.006 60 T CB 1.411 70.479 68.868 0.333 0.000 1.328 60 T HN 0.795 nan 8.240 nan 0.000 0.509 61 G N 0.537 109.414 108.800 0.128 0.000 2.452 61 G HA2 0.683 4.644 3.960 0.001 0.000 0.324 61 G HA3 0.683 4.644 3.960 0.001 0.000 0.324 61 G C -0.443 174.480 174.900 0.040 0.000 1.214 61 G CA -0.286 44.811 45.100 -0.006 0.000 0.947 61 G HN 0.938 nan 8.290 nan 0.000 0.478 62 A N 0.595 123.419 122.820 0.007 0.000 2.407 62 A HA 0.762 5.083 4.320 0.001 0.000 0.248 62 A C 1.329 178.936 177.584 0.039 0.000 1.082 62 A CA 1.093 53.141 52.037 0.018 0.000 0.785 62 A CB -0.137 18.866 19.000 0.005 0.000 1.020 62 A HN 2.682 nan 8.150 nan 0.000 0.489 63 G N 1.417 110.240 108.800 0.039 0.000 2.539 63 G HA2 -0.252 3.708 3.960 0.001 0.000 0.256 63 G HA3 -0.252 3.708 3.960 0.001 0.000 0.256 63 G C 0.502 175.445 174.900 0.071 0.000 1.233 63 G CA 0.572 45.705 45.100 0.055 0.000 0.936 63 G HN 0.798 nan 8.290 nan 0.000 0.571 64 E N 0.659 120.927 120.200 0.112 0.000 2.299 64 E HA 0.366 4.717 4.350 0.001 0.000 0.193 64 E C 1.527 178.232 176.600 0.175 0.000 0.998 64 E CA 0.541 57.014 56.400 0.121 0.000 0.851 64 E CB 0.099 29.924 29.700 0.208 0.000 0.795 64 E HN 0.825 nan 8.360 nan 0.000 0.492 65 A N 0.114 123.106 122.820 0.286 0.000 2.293 65 A HA 0.197 4.518 4.320 0.001 0.000 0.302 65 A C -0.141 177.582 177.584 0.232 0.000 1.119 65 A CA -0.519 51.728 52.037 0.350 0.000 0.823 65 A CB 0.484 19.689 19.000 0.341 0.000 1.097 65 A HN 0.311 nan 8.150 nan 0.000 0.491 66 W N 1.584 122.896 121.300 0.020 0.000 2.558 66 W HA 0.209 4.870 4.660 0.001 0.000 0.317 66 W C 0.866 177.417 176.519 0.054 0.000 1.139 66 W CA 2.064 59.405 57.345 -0.007 0.000 1.408 66 W CB -0.106 29.295 29.460 -0.098 0.000 1.184 66 W HN 0.678 nan 8.180 nan 0.000 0.481 67 T N -1.018 113.636 114.554 0.167 0.000 2.993 67 T HA 0.514 4.865 4.350 0.001 0.000 0.312 67 T C -0.123 174.729 174.700 0.253 0.000 1.115 67 T CA -0.206 61.935 62.100 0.068 0.000 1.027 67 T CB 1.266 70.067 68.868 -0.112 0.000 1.116 67 T HN 0.210 nan 8.240 nan 0.000 0.464 68 A N 2.503 125.456 122.820 0.221 0.000 2.302 68 A HA 0.676 4.997 4.320 0.001 0.000 0.219 68 A C 1.392 179.110 177.584 0.223 0.000 1.243 68 A CA 0.818 53.038 52.037 0.304 0.000 0.856 68 A CB -1.311 17.762 19.000 0.122 0.000 0.893 68 A HN 2.023 nan 8.150 nan 0.000 0.491 69 G N -0.915 108.001 108.800 0.194 0.000 2.500 69 G HA2 -0.108 3.852 3.960 0.001 0.000 0.209 69 G HA3 -0.108 3.852 3.960 0.001 0.000 0.209 69 G C 0.043 174.974 174.900 0.051 0.000 1.283 69 G CA -0.286 44.901 45.100 0.145 0.000 0.960 69 G HN 0.707 nan 8.290 nan 0.000 0.528 70 M N 0.994 120.589 119.600 -0.007 0.000 2.250 70 M HA 0.188 4.669 4.480 0.001 0.000 0.337 70 M C 0.081 176.336 176.300 -0.075 0.000 1.161 70 M CA 0.116 55.389 55.300 -0.045 0.000 1.088 70 M CB 0.277 32.764 32.600 -0.188 0.000 1.639 70 M HN 0.621 nan 8.290 nan 0.000 0.447 71 D N 5.045 125.450 120.400 0.008 0.000 2.374 71 D HA 0.120 4.761 4.640 0.001 0.000 0.240 71 D C 0.869 177.158 176.300 -0.019 0.000 1.229 71 D CA -0.039 53.955 54.000 -0.011 0.000 0.895 71 D CB 0.366 41.194 40.800 0.046 0.000 1.046 71 D HN 0.653 nan 8.370 nan 0.000 0.498 72 L N 3.779 124.909 121.223 -0.155 0.000 2.079 72 L HA -0.186 4.155 4.340 0.001 0.000 0.210 72 L C 2.478 179.310 176.870 -0.064 0.000 1.081 72 L CA 1.285 56.010 54.840 -0.193 0.000 0.752 72 L CB -0.478 41.340 42.059 -0.402 0.000 0.896 72 L HN 0.327 nan 8.230 nan 0.000 0.433 73 K N 0.491 120.856 120.400 -0.059 0.000 1.991 73 K HA -0.139 4.181 4.320 0.001 0.000 0.207 73 K C 2.035 178.723 176.600 0.148 0.000 1.045 73 K CA 1.367 57.655 56.287 0.001 0.000 0.937 73 K CB -0.058 32.424 32.500 -0.031 0.000 0.720 73 K HN 0.251 nan 8.250 nan 0.000 0.438 74 E N -0.780 119.489 120.200 0.115 0.000 2.152 74 E HA -0.176 4.175 4.350 0.001 0.000 0.192 74 E C 1.820 178.511 176.600 0.151 0.000 0.983 74 E CA 0.760 57.231 56.400 0.117 0.000 0.818 74 E CB -0.113 29.627 29.700 0.066 0.000 0.758 74 E HN 0.333 nan 8.360 nan 0.000 0.467 75 Y N 0.875 121.217 120.300 0.069 0.000 2.070 75 Y HA -0.302 4.249 4.550 0.001 0.000 0.279 75 Y C 2.119 178.084 175.900 0.108 0.000 1.134 75 Y CA 2.028 60.170 58.100 0.070 0.000 1.113 75 Y CB -0.536 37.957 38.460 0.054 0.000 0.981 75 Y HN 0.077 nan 8.280 nan 0.000 0.487 76 F N 0.657 120.746 119.950 0.232 0.000 2.161 76 F HA -0.246 4.282 4.527 0.003 0.000 0.300 76 F C 2.562 178.393 175.800 0.052 0.000 1.089 76 F CA 1.996 60.073 58.000 0.128 0.000 1.282 76 F CB -0.430 38.615 39.000 0.074 0.000 1.010 76 F HN -0.029 nan 8.300 nan 0.000 0.485 77 R N 0.548 121.217 120.500 0.283 0.000 2.080 77 R HA -0.231 4.110 4.340 0.001 0.000 0.236 77 R C 2.390 178.649 176.300 -0.069 0.000 1.137 77 R CA 2.199 58.361 56.100 0.104 0.000 0.943 77 R CB -0.604 29.792 30.300 0.160 0.000 0.846 77 R HN 0.500 nan 8.270 nan 0.000 0.431 78 E N -0.557 119.610 120.200 -0.055 0.000 2.047 78 E HA -0.147 4.203 4.350 0.001 0.000 0.191 78 E C 1.959 178.475 176.600 -0.139 0.000 0.987 78 E CA 1.272 57.612 56.400 -0.100 0.000 0.799 78 E CB 0.115 29.743 29.700 -0.120 0.000 0.752 78 E HN 0.196 nan 8.360 nan 0.000 0.449 79 V N 1.744 121.562 119.914 -0.160 0.000 2.287 79 V HA -0.261 3.859 4.120 0.001 0.000 0.248 79 V C 1.481 177.473 176.094 -0.170 0.000 1.053 79 V CA 2.234 64.447 62.300 -0.145 0.000 1.027 79 V CB -0.340 31.444 31.823 -0.066 0.000 0.646 79 V HN 0.303 nan 8.190 nan 0.000 0.447 80 D N -0.098 120.130 120.400 -0.287 0.000 2.317 80 D HA 0.023 4.664 4.640 0.001 0.000 0.211 80 D C 1.944 178.126 176.300 -0.196 0.000 0.966 80 D CA 1.127 54.946 54.000 -0.302 0.000 0.876 80 D CB -0.144 40.320 40.800 -0.560 0.000 0.927 80 D HN 0.465 nan 8.370 nan 0.000 0.519 81 A N 0.252 122.973 122.820 -0.164 0.000 2.206 81 A HA 0.378 4.699 4.320 0.001 0.000 0.211 81 A C 1.289 178.826 177.584 -0.079 0.000 1.158 81 A CA 0.901 52.876 52.037 -0.103 0.000 0.761 81 A CB -0.023 18.928 19.000 -0.081 0.000 0.801 81 A HN 0.229 nan 8.150 nan 0.000 0.473 82 G N -0.841 107.908 108.800 -0.085 0.000 2.730 82 G HA2 0.568 4.529 3.960 0.001 0.000 0.289 82 G HA3 0.568 4.529 3.960 0.001 0.000 0.289 82 G C -2.947 171.919 174.900 -0.057 0.000 1.341 82 G CA -1.453 43.610 45.100 -0.063 0.000 0.932 82 G HN 0.040 nan 8.290 nan 0.000 0.481 83 P HA 0.084 nan 4.420 nan 0.000 0.272 83 P C 0.670 177.952 177.300 -0.031 0.000 1.254 83 P CA -0.307 62.774 63.100 -0.032 0.000 0.795 83 P CB 1.179 32.865 31.700 -0.024 0.000 1.022 84 E N 0.622 120.809 120.200 -0.021 0.000 2.147 84 E HA -0.209 4.141 4.350 0.001 0.000 0.199 84 E C 1.651 178.245 176.600 -0.010 0.000 1.005 84 E CA 1.370 57.762 56.400 -0.013 0.000 0.810 84 E CB -0.295 29.402 29.700 -0.005 0.000 0.736 84 E HN 0.482 nan 8.360 nan 0.000 0.460 85 I N 0.464 121.027 120.570 -0.011 0.000 2.676 85 I HA -0.222 3.948 4.170 0.001 0.000 0.259 85 I C 2.338 178.447 176.117 -0.014 0.000 1.194 85 I CA 0.230 61.525 61.300 -0.008 0.000 1.473 85 I CB 0.008 38.004 38.000 -0.007 0.000 1.096 85 I HN 0.117 nan 8.210 nan 0.000 0.443 86 L N 0.641 121.849 121.223 -0.026 0.000 2.079 86 L HA -0.284 4.057 4.340 0.001 0.000 0.210 86 L C 2.389 179.234 176.870 -0.042 0.000 1.081 86 L CA 1.967 56.783 54.840 -0.040 0.000 0.752 86 L CB -0.786 41.240 42.059 -0.055 0.000 0.896 86 L HN 0.375 nan 8.230 nan 0.000 0.433 87 Q N -1.027 118.758 119.800 -0.024 0.000 2.124 87 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 87 Q C 1.944 177.956 176.000 0.020 0.000 0.977 87 Q CA 1.478 57.282 55.803 0.001 0.000 0.850 87 Q CB 0.029 28.789 28.738 0.036 0.000 0.901 87 Q HN 0.518 nan 8.270 nan 0.000 0.429 88 E N 0.800 121.009 120.200 0.016 0.000 2.058 88 E HA -0.237 4.114 4.350 0.001 0.000 0.194 88 E C 1.761 178.368 176.600 0.012 0.000 0.997 88 E CA 1.350 57.762 56.400 0.021 0.000 0.801 88 E CB -0.204 29.504 29.700 0.014 0.000 0.746 88 E HN 0.377 nan 8.360 nan 0.000 0.450 89 K N 0.597 120.992 120.400 -0.008 0.000 2.097 89 K HA -0.061 4.260 4.320 0.001 0.000 0.205 89 K C 2.280 178.865 176.600 -0.026 0.000 1.050 89 K CA 0.764 57.041 56.287 -0.017 0.000 0.938 89 K CB -0.081 32.403 32.500 -0.027 0.000 0.718 89 K HN 0.032 nan 8.250 nan 0.000 0.442 90 I N 0.708 121.247 120.570 -0.053 0.000 2.286 90 I HA -0.228 3.943 4.170 0.001 0.000 0.245 90 I C 2.474 178.585 176.117 -0.010 0.000 1.104 90 I CA 1.014 62.248 61.300 -0.109 0.000 1.397 90 I CB -0.121 37.710 38.000 -0.281 0.000 1.072 90 I HN 0.164 nan 8.210 nan 0.000 0.417 91 R N 0.226 120.768 120.500 0.070 0.000 2.073 91 R HA -0.166 4.175 4.340 0.001 0.000 0.234 91 R C 2.461 178.811 176.300 0.084 0.000 1.134 91 R CA 1.245 57.433 56.100 0.146 0.000 0.952 91 R CB -0.428 29.959 30.300 0.145 0.000 0.850 91 R HN 0.275 nan 8.270 nan 0.000 0.433 92 R N 1.520 122.043 120.500 0.038 0.000 2.103 92 R HA -0.208 4.133 4.340 0.001 0.000 0.242 92 R C 1.698 177.980 176.300 -0.030 0.000 1.142 92 R CA 1.941 58.035 56.100 -0.009 0.000 0.960 92 R CB -0.092 30.199 30.300 -0.015 0.000 0.858 92 R HN 0.331 nan 8.270 nan 0.000 0.439 93 E N -0.246 119.958 120.200 0.005 0.000 2.110 93 E HA -0.181 4.170 4.350 0.001 0.000 0.193 93 E C 1.962 178.616 176.600 0.090 0.000 0.988 93 E CA 1.242 57.664 56.400 0.036 0.000 0.804 93 E CB -0.113 29.610 29.700 0.038 0.000 0.745 93 E HN 0.487 nan 8.360 nan 0.000 0.458 94 A N 0.849 123.725 122.820 0.093 0.000 1.858 94 A HA -0.190 4.130 4.320 0.001 0.000 0.216 94 A C 2.355 179.843 177.584 -0.160 0.000 1.190 94 A CA 1.723 53.804 52.037 0.074 0.000 0.617 94 A CB -0.584 18.516 19.000 0.167 0.000 0.827 94 A HN 0.132 nan 8.150 nan 0.000 0.443 95 S N -0.703 114.914 115.700 -0.139 0.000 2.383 95 S HA -0.219 4.252 4.470 0.001 0.000 0.229 95 S C 2.133 176.289 174.600 -0.740 0.000 1.030 95 S CA 1.672 59.604 58.200 -0.447 0.000 1.002 95 S CB -0.330 62.678 63.200 -0.321 0.000 0.829 95 S HN 0.646 nan 8.310 nan 0.000 0.467 96 Q N 1.056 120.626 119.800 -0.384 0.000 2.077 96 Q HA -0.146 4.195 4.340 0.001 0.000 0.206 96 Q C 1.933 177.824 176.000 -0.181 0.000 0.989 96 Q CA 2.119 57.752 55.803 -0.283 0.000 0.853 96 Q CB -0.413 28.266 28.738 -0.099 0.000 0.907 96 Q HN 0.867 nan 8.270 nan 0.000 0.418 97 W N -0.570 120.610 121.300 -0.199 0.000 2.576 97 W HA 0.053 4.714 4.660 0.001 0.000 0.275 97 W C 1.244 177.689 176.519 -0.123 0.000 1.241 97 W CA 0.580 57.830 57.345 -0.159 0.000 1.328 97 W CB -0.486 28.885 29.460 -0.148 0.000 1.092 97 W HN 0.186 nan 8.180 nan 0.000 0.586 98 Q N -0.051 119.168 119.800 -0.968 0.000 2.167 98 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 98 Q C 1.858 177.752 176.000 -0.177 0.000 0.970 98 Q CA 2.651 57.894 55.803 -0.933 0.000 0.855 98 Q CB -0.282 27.994 28.738 -0.771 0.000 0.911 98 Q HN 0.652 nan 8.270 nan 0.000 0.438 99 W N -2.634 118.534 121.300 -0.220 0.000 2.350 99 W HA 0.277 4.938 4.660 0.000 0.000 0.175 99 W C 0.933 177.429 176.519 -0.038 0.000 0.875 99 W CA -0.305 56.982 57.345 -0.098 0.000 1.094 99 W CB -0.196 29.212 29.460 -0.086 0.000 0.715 99 W HN -0.152 nan 8.180 nan 0.000 0.706 100 K N 1.690 121.664 120.400 -0.709 0.000 2.009 100 K HA -0.070 4.250 4.320 0.001 0.000 0.210 100 K C 2.121 178.642 176.600 -0.132 0.000 1.049 100 K CA 2.147 58.134 56.287 -0.501 0.000 0.929 100 K CB -0.270 31.817 32.500 -0.688 0.000 0.714 100 K HN 0.101 nan 8.250 nan 0.000 0.440 101 L N 0.360 121.529 121.223 -0.091 0.000 2.044 101 L HA -0.142 4.198 4.340 0.001 0.000 0.205 101 L C 2.438 179.410 176.870 0.169 0.000 1.075 101 L CA 0.434 55.322 54.840 0.080 0.000 0.747 101 L CB -0.283 41.839 42.059 0.104 0.000 0.903 101 L HN 0.134 nan 8.230 nan 0.000 0.435 102 L N 0.026 121.296 121.223 0.078 0.000 2.109 102 L HA -0.117 4.224 4.340 0.001 0.000 0.207 102 L C 2.684 179.651 176.870 0.162 0.000 1.086 102 L CA 1.486 56.368 54.840 0.069 0.000 0.760 102 L CB -0.549 41.526 42.059 0.027 0.000 0.910 102 L HN 0.105 nan 8.230 nan 0.000 0.437 103 R N -0.998 119.611 120.500 0.181 0.000 2.075 103 R HA -0.071 4.270 4.340 0.001 0.000 0.232 103 R C 0.784 177.165 176.300 0.136 0.000 1.126 103 R CA 1.228 57.436 56.100 0.180 0.000 0.963 103 R CB -0.008 30.425 30.300 0.221 0.000 0.858 103 R HN 0.234 nan 8.270 nan 0.000 0.435 104 M N 0.852 120.488 119.600 0.061 0.000 2.989 104 M HA 0.109 4.589 4.480 0.001 0.000 0.307 104 M C -1.020 175.325 176.300 0.075 0.000 1.224 104 M CA -0.625 54.550 55.300 -0.209 0.000 0.984 104 M CB -0.177 32.163 32.600 -0.434 0.000 1.264 104 M HN 0.059 nan 8.290 nan 0.000 0.525 105 Y N 0.357 120.750 120.300 0.155 0.000 2.480 105 Y HA 0.173 4.723 4.550 0.001 0.000 0.338 105 Y C 1.516 177.600 175.900 0.306 0.000 1.220 105 Y CA 0.303 58.512 58.100 0.181 0.000 1.430 105 Y CB 1.122 39.659 38.460 0.128 0.000 1.311 105 Y HN 0.506 nan 8.280 nan 0.000 0.575 106 A N 5.038 127.734 122.820 -0.207 0.000 1.978 106 A HA -0.089 4.232 4.320 0.001 0.000 0.220 106 A C 0.606 178.095 177.584 -0.158 0.000 1.170 106 A CA 1.245 53.177 52.037 -0.176 0.000 0.636 106 A CB -0.275 18.543 19.000 -0.304 0.000 0.810 106 A HN 0.704 nan 8.150 nan 0.000 0.448 107 K N -0.184 120.117 120.400 -0.165 0.000 2.208 107 K HA 0.432 4.753 4.320 0.001 0.000 0.247 107 K C -2.917 173.792 176.600 0.182 0.000 0.953 107 K CA -2.568 53.736 56.287 0.028 0.000 0.837 107 K CB 1.373 33.910 32.500 0.062 0.000 1.131 107 K HN -0.013 nan 8.250 nan 0.000 0.431 108 P HA -0.012 nan 4.420 nan 0.000 0.269 108 P C -0.804 176.570 177.300 0.123 0.000 1.209 108 P CA -0.117 63.044 63.100 0.102 0.000 0.776 108 P CB 0.588 32.313 31.700 0.041 0.000 0.876 109 T N 0.033 114.653 114.554 0.111 0.000 2.893 109 T HA 0.766 5.117 4.350 0.001 0.000 0.293 109 T C -0.399 174.331 174.700 0.050 0.000 1.027 109 T CA -0.738 61.409 62.100 0.079 0.000 0.988 109 T CB 0.856 69.776 68.868 0.087 0.000 1.043 109 T HN 0.202 nan 8.240 nan 0.000 0.461 110 I N 1.791 122.378 120.570 0.028 0.000 2.499 110 I HA 0.604 4.774 4.170 0.001 0.000 0.288 110 I C 0.119 176.270 176.117 0.057 0.000 1.048 110 I CA -1.331 59.982 61.300 0.022 0.000 1.062 110 I CB 2.033 40.028 38.000 -0.008 0.000 1.238 110 I HN 0.956 nan 8.210 nan 0.000 0.426 111 A N 7.253 130.106 122.820 0.055 0.000 2.309 111 A HA 0.587 4.908 4.320 0.001 0.000 0.290 111 A C -0.270 177.303 177.584 -0.017 0.000 1.206 111 A CA -0.289 51.799 52.037 0.084 0.000 0.850 111 A CB 0.461 19.440 19.000 -0.035 0.000 1.118 111 A HN 0.823 nan 8.150 nan 0.000 0.523 112 M N 4.825 124.479 119.600 0.090 0.000 2.208 112 M HA 0.340 4.820 4.480 0.001 0.000 0.352 112 M C -1.380 174.896 176.300 -0.040 0.000 1.137 112 M CA -0.359 54.969 55.300 0.046 0.000 1.091 112 M CB 0.286 32.983 32.600 0.162 0.000 1.309 112 M HN 0.336 nan 8.290 nan 0.000 0.408 113 V N 6.261 125.975 119.914 -0.334 0.000 2.338 113 V HA 0.090 4.211 4.120 0.001 0.000 0.255 113 V C 1.073 177.022 176.094 -0.241 0.000 1.082 113 V CA -0.375 61.543 62.300 -0.637 0.000 0.951 113 V CB -0.342 31.043 31.823 -0.730 0.000 1.102 113 V HN 0.861 nan 8.190 nan 0.000 0.489 114 N N 3.637 122.312 118.700 -0.041 0.000 2.446 114 N HA 0.113 4.854 4.740 0.001 0.000 0.179 114 N C 0.640 176.074 175.510 -0.127 0.000 1.054 114 N CA 0.922 53.949 53.050 -0.037 0.000 0.905 114 N CB 1.268 39.784 38.487 0.049 0.000 0.973 114 N HN 0.617 nan 8.380 nan 0.000 0.448 115 G N -0.569 108.130 108.800 -0.169 0.000 2.604 115 G HA2 0.313 4.273 3.960 0.001 0.000 0.242 115 G HA3 0.313 4.273 3.960 0.001 0.000 0.242 115 G C -1.796 172.889 174.900 -0.359 0.000 1.208 115 G CA -1.075 43.820 45.100 -0.342 0.000 0.912 115 G HN 0.159 nan 8.290 nan 0.000 0.502 116 W N -0.161 121.046 121.300 -0.154 0.000 2.493 116 W HA 0.373 5.034 4.660 0.001 0.000 0.337 116 W C 0.556 176.924 176.519 -0.251 0.000 1.234 116 W CA 0.080 57.286 57.345 -0.231 0.000 1.286 116 W CB 0.210 29.727 29.460 0.094 0.000 1.188 116 W HN 0.416 nan 8.180 nan 0.000 0.564 117 C N 7.099 126.154 119.300 -0.408 0.000 2.407 117 C HA 0.660 5.120 4.460 0.001 0.000 0.328 117 C C -0.765 174.097 174.990 -0.213 0.000 1.137 117 C CA -1.251 57.638 59.018 -0.215 0.000 1.390 117 C CB -1.346 26.100 27.740 -0.490 0.000 1.989 117 C HN 0.555 nan 8.230 nan 0.000 0.432 118 F N 4.108 124.256 119.950 0.330 0.000 2.561 118 F HA 0.710 5.237 4.527 0.001 0.000 0.321 118 F C 1.293 177.326 175.800 0.388 0.000 1.065 118 F CA 0.911 59.135 58.000 0.373 0.000 0.934 118 F CB 1.984 41.110 39.000 0.211 0.000 1.215 118 F HN 0.935 nan 8.300 nan 0.000 0.471 119 G N 1.639 110.754 108.800 0.526 0.000 2.690 119 G HA2 -0.375 3.586 3.960 0.001 0.000 0.334 119 G HA3 -0.375 3.586 3.960 0.001 0.000 0.334 119 G C 1.431 176.517 174.900 0.311 0.000 1.250 119 G CA 0.591 45.855 45.100 0.273 0.000 0.994 119 G HN 1.321 nan 8.290 nan 0.000 0.549 120 G N 0.675 109.597 108.800 0.204 0.000 2.479 120 G HA2 0.180 4.141 3.960 0.001 0.000 0.220 120 G HA3 0.180 4.141 3.960 0.001 0.000 0.220 120 G C 1.773 176.820 174.900 0.244 0.000 1.115 120 G CA 1.685 46.886 45.100 0.167 0.000 0.757 120 G HN 1.703 nan 8.290 nan 0.000 0.560 121 G N 0.257 109.269 108.800 0.353 0.000 2.470 121 G HA2 -0.111 3.849 3.960 0.001 0.000 0.220 121 G HA3 -0.111 3.849 3.960 0.001 0.000 0.220 121 G C 1.419 176.605 174.900 0.477 0.000 1.121 121 G CA 0.423 45.765 45.100 0.403 0.000 0.766 121 G HN 0.353 nan 8.290 nan 0.000 0.553 122 F N 1.736 121.839 119.950 0.255 0.000 2.216 122 F HA 0.051 4.579 4.527 0.001 0.000 0.300 122 F C 2.899 178.781 175.800 0.136 0.000 1.085 122 F CA 0.578 58.699 58.000 0.201 0.000 1.326 122 F CB -0.422 38.669 39.000 0.152 0.000 1.027 122 F HN 0.245 nan 8.300 nan 0.000 0.497 123 A N 0.967 123.942 122.820 0.259 0.000 1.845 123 A HA -0.128 4.193 4.320 0.001 0.000 0.215 123 A C -0.041 177.609 177.584 0.111 0.000 1.195 123 A CA 1.745 53.855 52.037 0.120 0.000 0.616 123 A CB -2.130 16.911 19.000 0.068 0.000 0.832 123 A HN 0.231 nan 8.150 nan 0.000 0.443 124 P HA -0.100 nan 4.420 nan 0.000 0.221 124 P C 1.629 179.092 177.300 0.271 0.000 1.150 124 P CA 0.936 64.079 63.100 0.072 0.000 0.800 124 P CB -0.156 31.470 31.700 -0.123 0.000 0.787 125 L N 0.410 121.860 121.223 0.378 0.000 2.012 125 L HA -0.132 4.209 4.340 0.001 0.000 0.210 125 L C 2.271 179.188 176.870 0.078 0.000 1.073 125 L CA 1.988 56.950 54.840 0.204 0.000 0.748 125 L CB -1.279 40.741 42.059 -0.065 0.000 0.891 125 L HN -0.213 nan 8.230 nan 0.000 0.431 126 V N -0.249 119.718 119.914 0.088 0.000 2.591 126 V HA -0.076 4.044 4.120 0.001 0.000 0.249 126 V C 2.731 178.877 176.094 0.087 0.000 1.053 126 V CA 1.121 63.463 62.300 0.069 0.000 1.068 126 V CB -0.974 30.891 31.823 0.070 0.000 0.689 126 V HN 0.587 nan 8.190 nan 0.000 0.462 127 A N -1.111 121.776 122.820 0.112 0.000 1.933 127 A HA -0.180 4.140 4.320 0.001 0.000 0.218 127 A C 1.451 179.113 177.584 0.130 0.000 1.175 127 A CA 0.948 53.066 52.037 0.134 0.000 0.628 127 A CB -0.810 18.290 19.000 0.165 0.000 0.814 127 A HN 0.544 nan 8.150 nan 0.000 0.444 128 C N 1.409 120.785 119.300 0.126 0.000 2.611 128 C HA 0.059 4.520 4.460 0.001 0.000 0.416 128 C C 1.427 176.473 174.990 0.092 0.000 1.366 128 C CA -0.216 58.870 59.018 0.113 0.000 1.761 128 C CB -0.446 27.368 27.740 0.123 0.000 2.619 128 C HN 0.597 nan 8.230 nan 0.000 0.606 129 D N 1.308 121.764 120.400 0.094 0.000 2.084 129 D HA -0.022 4.619 4.640 0.001 0.000 0.194 129 D C 0.607 176.930 176.300 0.037 0.000 0.990 129 D CA 1.449 55.498 54.000 0.083 0.000 0.826 129 D CB 0.103 40.955 40.800 0.087 0.000 0.971 129 D HN 0.515 nan 8.370 nan 0.000 0.453 130 L N -1.046 120.188 121.223 0.018 0.000 2.257 130 L HA 0.719 5.059 4.340 0.001 0.000 0.257 130 L C -0.706 176.149 176.870 -0.024 0.000 1.033 130 L CA -1.092 53.740 54.840 -0.013 0.000 0.835 130 L CB 2.232 44.278 42.059 -0.021 0.000 1.398 130 L HN -0.148 nan 8.230 nan 0.000 0.429 131 A N 1.457 124.247 122.820 -0.050 0.000 2.513 131 A HA 0.750 5.071 4.320 0.001 0.000 0.296 131 A C -1.524 176.010 177.584 -0.084 0.000 1.052 131 A CA -0.357 51.632 52.037 -0.081 0.000 0.714 131 A CB 1.328 20.253 19.000 -0.126 0.000 1.279 131 A HN 0.394 nan 8.150 nan 0.000 0.397 132 I N 1.666 122.188 120.570 -0.080 0.000 2.509 132 I HA 0.588 4.759 4.170 0.001 0.000 0.293 132 I C 0.290 176.356 176.117 -0.084 0.000 1.020 132 I CA -0.536 60.725 61.300 -0.064 0.000 1.088 132 I CB 0.932 38.913 38.000 -0.032 0.000 1.267 132 I HN 0.978 nan 8.210 nan 0.000 0.430 133 C N 2.739 122.001 119.300 -0.062 0.000 2.913 133 C HA 0.946 5.407 4.460 0.001 0.000 0.322 133 C C 0.420 175.387 174.990 -0.039 0.000 1.292 133 C CA -0.807 58.178 59.018 -0.055 0.000 1.649 133 C CB 1.280 29.052 27.740 0.054 0.000 2.139 133 C HN 0.919 nan 8.230 nan 0.000 0.475 134 A N 1.400 124.181 122.820 -0.064 0.000 2.401 134 A HA 0.386 4.706 4.320 0.001 0.000 0.259 134 A C 0.977 178.533 177.584 -0.046 0.000 1.103 134 A CA 0.029 52.027 52.037 -0.064 0.000 0.789 134 A CB 0.110 19.049 19.000 -0.102 0.000 1.035 134 A HN 0.943 nan 8.150 nan 0.000 0.491 135 D N 1.855 122.234 120.400 -0.034 0.000 2.149 135 D HA -0.182 4.459 4.640 0.001 0.000 0.194 135 D C 1.346 177.617 176.300 -0.048 0.000 1.001 135 D CA 2.122 56.109 54.000 -0.021 0.000 0.849 135 D CB -0.072 40.716 40.800 -0.020 0.000 0.939 135 D HN 0.782 nan 8.370 nan 0.000 0.449 136 E N 0.571 120.717 120.200 -0.091 0.000 2.338 136 E HA 0.085 4.436 4.350 0.001 0.000 0.197 136 E C 0.631 177.074 176.600 -0.263 0.000 1.007 136 E CA 0.363 56.673 56.400 -0.151 0.000 0.849 136 E CB -0.110 29.501 29.700 -0.149 0.000 0.774 136 E HN 0.239 nan 8.360 nan 0.000 0.506 137 A N 0.650 123.312 122.820 -0.262 0.000 2.445 137 A HA 0.305 4.626 4.320 0.001 0.000 0.242 137 A C 0.197 177.517 177.584 -0.440 0.000 1.075 137 A CA 0.077 51.846 52.037 -0.447 0.000 0.777 137 A CB 0.462 19.179 19.000 -0.471 0.000 1.013 137 A HN 0.028 nan 8.150 nan 0.000 0.493 138 T N 2.217 116.374 114.554 -0.661 0.000 2.824 138 T HA 0.600 4.951 4.350 0.001 0.000 0.282 138 T C -0.940 173.310 174.700 -0.750 0.000 0.993 138 T CA 0.103 61.922 62.100 -0.467 0.000 0.967 138 T CB 0.301 69.004 68.868 -0.274 0.000 0.960 138 T HN 0.363 nan 8.240 nan 0.000 0.441 139 F N 1.068 120.582 119.950 -0.726 0.000 2.507 139 F HA 0.810 5.338 4.527 0.001 0.000 0.327 139 F C 0.881 176.192 175.800 -0.816 0.000 1.068 139 F CA -0.653 56.787 58.000 -0.933 0.000 0.965 139 F CB 2.239 40.420 39.000 -1.365 0.000 1.192 139 F HN 0.720 nan 8.300 nan 0.000 0.476 140 G N 1.366 110.066 108.800 -0.167 0.000 2.752 140 G HA2 0.486 4.447 3.960 0.001 0.000 0.298 140 G HA3 0.486 4.447 3.960 0.001 0.000 0.298 140 G C -1.910 173.181 174.900 0.319 0.000 1.434 140 G CA -0.874 44.345 45.100 0.198 0.000 1.004 140 G HN 0.580 nan 8.290 nan 0.000 0.560 141 L N 2.722 124.033 121.223 0.147 0.000 2.389 141 L HA 0.231 4.572 4.340 0.001 0.000 0.265 141 L C 1.601 178.565 176.870 0.157 0.000 1.167 141 L CA -0.446 54.400 54.840 0.011 0.000 1.045 141 L CB 0.889 42.862 42.059 -0.144 0.000 1.351 141 L HN 0.651 nan 8.230 nan 0.000 0.419 142 S N -1.416 114.447 115.700 0.273 0.000 2.593 142 S HA -0.016 4.455 4.470 0.001 0.000 0.217 142 S C 1.325 176.126 174.600 0.334 0.000 0.966 142 S CA -0.174 58.193 58.200 0.280 0.000 0.914 142 S CB 0.059 63.463 63.200 0.340 0.000 0.776 142 S HN 0.557 nan 8.310 nan 0.000 0.523 143 E N 1.837 122.181 120.200 0.240 0.000 2.086 143 E HA -0.167 4.184 4.350 0.001 0.000 0.200 143 E C 1.694 178.398 176.600 0.173 0.000 1.012 143 E CA 1.379 57.902 56.400 0.205 0.000 0.812 143 E CB -0.547 29.202 29.700 0.082 0.000 0.743 143 E HN 0.559 nan 8.360 nan 0.000 0.453 144 I N 1.216 121.837 120.570 0.087 0.000 2.264 144 I HA -0.266 3.904 4.170 0.001 0.000 0.248 144 I C 1.172 177.285 176.117 -0.007 0.000 1.111 144 I CA 1.561 62.878 61.300 0.028 0.000 1.382 144 I CB -0.209 37.788 38.000 -0.006 0.000 1.060 144 I HN 0.063 nan 8.210 nan 0.000 0.418 145 N N -0.835 117.834 118.700 -0.053 0.000 2.494 145 N HA -0.106 4.635 4.740 0.001 0.000 0.182 145 N C 1.064 176.335 175.510 -0.398 0.000 1.076 145 N CA 0.833 53.743 53.050 -0.233 0.000 0.908 145 N CB -0.285 38.016 38.487 -0.311 0.000 0.967 145 N HN 0.531 nan 8.380 nan 0.000 0.449 146 W N 0.092 121.362 121.300 -0.051 0.000 3.278 146 W HA 0.315 4.976 4.660 0.001 0.000 0.308 146 W C 1.166 177.658 176.519 -0.045 0.000 1.253 146 W CA 0.159 57.470 57.345 -0.057 0.000 1.759 146 W CB 0.359 29.779 29.460 -0.066 0.000 1.093 146 W HN 0.041 nan 8.180 nan 0.000 0.648 147 G N 1.612 110.486 108.800 0.123 0.000 2.132 147 G HA2 -0.269 3.691 3.960 0.001 0.000 0.228 147 G HA3 -0.269 3.691 3.960 0.001 0.000 0.228 147 G C -0.175 174.769 174.900 0.074 0.000 1.000 147 G CA 0.069 45.212 45.100 0.073 0.000 0.693 147 G HN 0.385 nan 8.290 nan 0.000 0.515 148 I N -2.770 117.851 120.570 0.086 0.000 2.828 148 I HA 0.864 5.035 4.170 0.001 0.000 0.302 148 I C -2.462 173.678 176.117 0.038 0.000 1.101 148 I CA -3.243 58.088 61.300 0.052 0.000 1.031 148 I CB 2.479 40.502 38.000 0.038 0.000 1.231 148 I HN -0.083 nan 8.210 nan 0.000 0.427 149 P HA 0.354 nan 4.420 nan 0.000 0.276 149 P C -2.690 174.610 177.300 0.001 0.000 1.252 149 P CA -1.661 61.442 63.100 0.006 0.000 0.802 149 P CB -0.299 31.400 31.700 -0.001 0.000 1.035 150 P HA 0.090 nan 4.420 nan 0.000 0.261 150 P C 0.505 177.794 177.300 -0.018 0.000 1.183 150 P CA 0.758 63.847 63.100 -0.018 0.000 0.761 150 P CB -0.022 31.654 31.700 -0.040 0.000 0.785 151 G N 2.355 111.145 108.800 -0.018 0.000 2.531 151 G HA2 0.287 4.247 3.960 0.001 0.000 0.313 151 G HA3 0.287 4.247 3.960 0.001 0.000 0.313 151 G C 0.197 175.097 174.900 -0.001 0.000 1.238 151 G CA -0.331 44.761 45.100 -0.013 0.000 0.994 151 G HN 0.669 nan 8.290 nan 0.000 0.493 152 N N -2.228 116.488 118.700 0.025 0.000 1.161 152 N HA -0.226 4.515 4.740 0.001 0.000 0.111 152 N C 0.574 176.068 175.510 -0.027 0.000 0.779 152 N CA 1.189 54.277 53.050 0.063 0.000 0.845 152 N CB -0.765 37.791 38.487 0.115 0.000 1.034 152 N HN 0.258 nan 8.380 nan 0.000 0.629 153 L N 1.734 122.896 121.223 -0.102 0.000 2.741 153 L HA 0.150 4.490 4.340 0.001 0.000 0.237 153 L C 1.942 178.720 176.870 -0.153 0.000 1.178 153 L CA 0.242 54.911 54.840 -0.285 0.000 0.973 153 L CB -0.459 41.143 42.059 -0.762 0.000 1.255 153 L HN 0.353 nan 8.230 nan 0.000 0.498 154 V N -0.199 119.684 119.914 -0.051 0.000 2.282 154 V HA -0.310 3.810 4.120 0.001 0.000 0.249 154 V C 2.492 178.572 176.094 -0.024 0.000 1.057 154 V CA 2.157 64.462 62.300 0.007 0.000 1.032 154 V CB -0.465 31.364 31.823 0.010 0.000 0.645 154 V HN 0.463 nan 8.190 nan 0.000 0.447 155 S N -0.830 114.837 115.700 -0.054 0.000 2.402 155 S HA -0.205 4.266 4.470 0.001 0.000 0.229 155 S C 2.010 176.579 174.600 -0.051 0.000 1.021 155 S CA 1.661 59.830 58.200 -0.053 0.000 0.974 155 S CB -0.284 62.884 63.200 -0.053 0.000 0.800 155 S HN 0.523 nan 8.310 nan 0.000 0.484 156 K N 2.342 122.691 120.400 -0.084 0.000 2.057 156 K HA 0.129 4.450 4.320 0.001 0.000 0.206 156 K C 1.992 178.554 176.600 -0.063 0.000 1.050 156 K CA 1.311 57.539 56.287 -0.099 0.000 0.935 156 K CB -0.774 31.616 32.500 -0.183 0.000 0.715 156 K HN 0.202 nan 8.250 nan 0.000 0.439 157 A N 0.815 123.609 122.820 -0.043 0.000 1.892 157 A HA -0.212 4.108 4.320 0.001 0.000 0.218 157 A C 2.150 179.783 177.584 0.082 0.000 1.188 157 A CA 2.066 54.123 52.037 0.034 0.000 0.631 157 A CB -0.541 18.528 19.000 0.115 0.000 0.822 157 A HN 0.308 nan 8.150 nan 0.000 0.447 158 M N -0.580 119.074 119.600 0.090 0.000 2.067 158 M HA -0.149 4.331 4.480 0.001 0.000 0.260 158 M C 2.606 178.932 176.300 0.044 0.000 1.069 158 M CA 1.755 57.108 55.300 0.088 0.000 1.117 158 M CB -1.649 30.980 32.600 0.049 0.000 1.334 158 M HN 0.494 nan 8.290 nan 0.000 0.407 159 A N 0.328 123.157 122.820 0.014 0.000 1.948 159 A HA -0.219 4.102 4.320 0.001 0.000 0.220 159 A C 1.849 179.444 177.584 0.019 0.000 1.177 159 A CA 2.237 54.281 52.037 0.012 0.000 0.636 159 A CB -0.865 18.132 19.000 -0.005 0.000 0.815 159 A HN 0.454 nan 8.150 nan 0.000 0.449 160 D N -1.229 119.179 120.400 0.014 0.000 2.219 160 D HA -0.066 4.575 4.640 0.001 0.000 0.205 160 D C 2.053 178.380 176.300 0.044 0.000 0.970 160 D CA 1.923 55.937 54.000 0.024 0.000 0.851 160 D CB -0.094 40.717 40.800 0.020 0.000 0.943 160 D HN 0.682 nan 8.370 nan 0.000 0.488 161 T N -3.502 111.077 114.554 0.042 0.000 2.964 161 T HA 0.259 4.609 4.350 0.001 0.000 0.249 161 T C 0.630 175.341 174.700 0.017 0.000 1.000 161 T CA -0.264 61.856 62.100 0.033 0.000 0.992 161 T CB 0.550 69.434 68.868 0.026 0.000 1.087 161 T HN -0.183 nan 8.240 nan 0.000 0.489 162 V N 1.668 121.596 119.914 0.023 0.000 2.680 162 V HA 0.763 4.883 4.120 0.001 0.000 0.309 162 V C 0.997 177.104 176.094 0.022 0.000 1.052 162 V CA -1.067 61.237 62.300 0.007 0.000 0.908 162 V CB 1.451 33.277 31.823 0.006 0.000 1.001 162 V HN 0.569 nan 8.190 nan 0.000 0.431 163 G N 0.561 109.372 108.800 0.018 0.000 2.647 163 G HA2 0.013 3.974 3.960 0.001 0.000 0.234 163 G HA3 0.013 3.974 3.960 0.001 0.000 0.234 163 G C 0.700 175.640 174.900 0.067 0.000 1.252 163 G CA 0.715 45.841 45.100 0.044 0.000 0.846 163 G HN 1.070 nan 8.290 nan 0.000 0.589 164 H N 0.846 119.915 119.070 -0.002 0.000 2.289 164 H HA -0.105 4.452 4.556 0.001 0.000 0.296 164 H C 2.661 177.989 175.328 0.001 0.000 1.091 164 H CA 2.139 58.187 56.048 0.000 0.000 1.274 164 H CB 0.224 29.983 29.762 -0.004 0.000 1.364 164 H HN 0.366 nan 8.280 nan 0.000 0.490 165 R N 0.469 121.030 120.500 0.102 0.000 2.070 165 R HA -0.124 4.217 4.340 0.001 0.000 0.233 165 R C 2.499 178.780 176.300 -0.033 0.000 1.137 165 R CA 1.753 57.870 56.100 0.027 0.000 0.945 165 R CB -0.762 29.559 30.300 0.035 0.000 0.845 165 R HN 0.629 nan 8.270 nan 0.000 0.430 166 Q N 0.034 119.818 119.800 -0.027 0.000 2.096 166 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 166 Q C 2.229 178.271 176.000 0.071 0.000 0.982 166 Q CA 1.952 57.749 55.803 -0.009 0.000 0.850 166 Q CB -0.109 28.640 28.738 0.018 0.000 0.901 166 Q HN 0.247 nan 8.270 nan 0.000 0.422 167 S N 0.932 116.651 115.700 0.030 0.000 2.356 167 S HA -0.126 4.345 4.470 0.001 0.000 0.223 167 S C 1.981 176.573 174.600 -0.012 0.000 1.032 167 S CA 0.989 59.206 58.200 0.029 0.000 1.005 167 S CB -0.270 62.914 63.200 -0.027 0.000 0.867 167 S HN 0.250 nan 8.310 nan 0.000 0.449 168 L N -0.195 120.966 121.223 -0.103 0.000 2.042 168 L HA -0.163 4.177 4.340 0.001 0.000 0.210 168 L C 2.304 179.138 176.870 -0.060 0.000 1.076 168 L CA 1.666 56.442 54.840 -0.108 0.000 0.749 168 L CB -0.612 41.341 42.059 -0.177 0.000 0.893 168 L HN 0.338 nan 8.230 nan 0.000 0.432 169 Y N -0.424 119.755 120.300 -0.202 0.000 2.081 169 Y HA -0.376 4.175 4.550 0.001 0.000 0.280 169 Y C 2.458 178.174 175.900 -0.306 0.000 1.163 169 Y CA 1.965 59.882 58.100 -0.305 0.000 1.135 169 Y CB -0.299 37.869 38.460 -0.486 0.000 0.970 169 Y HN 0.046 nan 8.280 nan 0.000 0.498 170 Y N -0.466 119.873 120.300 0.066 0.000 2.263 170 Y HA -0.155 4.395 4.550 0.001 0.000 0.292 170 Y C 2.387 178.272 175.900 -0.025 0.000 1.130 170 Y CA 1.337 59.460 58.100 0.039 0.000 1.179 170 Y CB -0.580 37.976 38.460 0.160 0.000 0.998 170 Y HN 0.128 nan 8.280 nan 0.000 0.532 171 I N -0.760 119.853 120.570 0.072 0.000 2.226 171 I HA -0.332 3.838 4.170 0.001 0.000 0.245 171 I C 2.117 178.212 176.117 -0.037 0.000 1.100 171 I CA 1.593 62.893 61.300 0.000 0.000 1.374 171 I CB -0.298 37.683 38.000 -0.031 0.000 1.057 171 I HN 0.252 nan 8.210 nan 0.000 0.413 172 M N -0.332 119.216 119.600 -0.088 0.000 2.287 172 M HA -0.090 4.390 4.480 0.001 0.000 0.266 172 M C 2.336 178.553 176.300 -0.139 0.000 1.079 172 M CA 1.796 57.033 55.300 -0.105 0.000 1.146 172 M CB -0.309 32.224 32.600 -0.111 0.000 1.374 172 M HN 0.353 nan 8.290 nan 0.000 0.435 173 T N -3.280 111.137 114.554 -0.229 0.000 3.035 173 T HA 0.207 4.558 4.350 0.001 0.000 0.259 173 T C 1.617 176.260 174.700 -0.095 0.000 1.078 173 T CA 0.807 62.766 62.100 -0.236 0.000 1.132 173 T CB -0.185 68.391 68.868 -0.487 0.000 0.900 173 T HN 0.553 nan 8.240 nan 0.000 0.480 174 G N 1.831 110.625 108.800 -0.011 0.000 2.155 174 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 174 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 174 G C 0.022 175.021 174.900 0.165 0.000 0.983 174 G CA 0.379 45.530 45.100 0.085 0.000 0.676 174 G HN 0.681 nan 8.290 nan 0.000 0.528 175 K N 1.223 121.732 120.400 0.181 0.000 2.295 175 K HA 0.432 4.752 4.320 0.001 0.000 0.270 175 K C 1.239 178.117 176.600 0.464 0.000 1.011 175 K CA 0.503 56.957 56.287 0.279 0.000 0.953 175 K CB 0.534 33.169 32.500 0.225 0.000 0.956 175 K HN 0.390 nan 8.250 nan 0.000 0.477 176 T N -0.530 114.252 114.554 0.380 0.000 2.874 176 T HA 0.574 4.925 4.350 0.001 0.000 0.281 176 T C -0.221 174.706 174.700 0.378 0.000 0.994 176 T CA -0.728 61.555 62.100 0.306 0.000 1.015 176 T CB 0.272 69.303 68.868 0.272 0.000 1.028 176 T HN 0.458 nan 8.240 nan 0.000 0.523 177 F N -2.022 118.006 119.950 0.129 0.000 2.631 177 F HA 0.798 5.326 4.527 0.001 0.000 0.308 177 F C 0.022 175.898 175.800 0.128 0.000 1.097 177 F CA -1.440 56.601 58.000 0.069 0.000 0.952 177 F CB 0.838 39.745 39.000 -0.155 0.000 1.307 177 F HN 0.909 nan 8.300 nan 0.000 0.450 178 G N 0.111 109.068 108.800 0.262 0.000 2.557 178 G HA2 0.433 4.393 3.960 0.001 0.000 0.292 178 G HA3 0.433 4.393 3.960 0.001 0.000 0.292 178 G C 0.699 175.744 174.900 0.241 0.000 1.237 178 G CA -0.542 44.666 45.100 0.180 0.000 0.978 178 G HN 1.152 nan 8.290 nan 0.000 0.498 179 G N -1.068 107.838 108.800 0.177 0.000 2.418 179 G HA2 -0.162 3.798 3.960 0.001 0.000 0.217 179 G HA3 -0.162 3.798 3.960 0.001 0.000 0.217 179 G C 1.627 176.562 174.900 0.058 0.000 1.158 179 G CA 0.903 46.105 45.100 0.170 0.000 0.771 179 G HN 0.451 nan 8.290 nan 0.000 0.545 180 Q N 0.382 120.208 119.800 0.045 0.000 2.096 180 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 180 Q C 3.003 179.006 176.000 0.004 0.000 0.982 180 Q CA 2.117 57.929 55.803 0.015 0.000 0.850 180 Q CB -0.618 28.130 28.738 0.016 0.000 0.901 180 Q HN 0.604 nan 8.270 nan 0.000 0.422 181 K N 0.799 121.224 120.400 0.042 0.000 2.097 181 K HA 0.000 4.321 4.320 0.001 0.000 0.206 181 K C 2.128 178.673 176.600 -0.093 0.000 1.049 181 K CA 1.588 57.878 56.287 0.005 0.000 0.933 181 K CB -1.007 31.544 32.500 0.085 0.000 0.717 181 K HN 0.343 nan 8.250 nan 0.000 0.442 182 A N 0.906 123.694 122.820 -0.054 0.000 1.898 182 A HA 0.286 4.606 4.320 0.001 0.000 0.216 182 A C 2.783 180.237 177.584 -0.217 0.000 1.181 182 A CA 1.997 53.891 52.037 -0.237 0.000 0.620 182 A CB -0.744 17.869 19.000 -0.645 0.000 0.819 182 A HN 0.867 nan 8.150 nan 0.000 0.442 183 A N -0.466 122.269 122.820 -0.142 0.000 1.898 183 A HA -0.147 4.174 4.320 0.001 0.000 0.216 183 A C 2.014 179.543 177.584 -0.091 0.000 1.181 183 A CA 1.666 53.639 52.037 -0.108 0.000 0.620 183 A CB -0.545 18.412 19.000 -0.072 0.000 0.819 183 A HN 0.637 nan 8.150 nan 0.000 0.442 184 E N -0.020 120.131 120.200 -0.082 0.000 2.085 184 E HA -0.246 4.104 4.350 0.001 0.000 0.194 184 E C 2.064 178.613 176.600 -0.086 0.000 0.994 184 E CA 1.812 58.169 56.400 -0.071 0.000 0.801 184 E CB -0.220 29.446 29.700 -0.057 0.000 0.743 184 E HN 0.817 nan 8.360 nan 0.000 0.453 185 M N -2.798 116.726 119.600 -0.128 0.000 2.558 185 M HA 0.248 4.728 4.480 0.001 0.000 0.255 185 M C 1.341 177.582 176.300 -0.099 0.000 1.113 185 M CA 1.356 56.579 55.300 -0.129 0.000 1.097 185 M CB 0.684 33.156 32.600 -0.213 0.000 1.426 185 M HN 0.123 nan 8.290 nan 0.000 0.488 186 G N 1.483 110.223 108.800 -0.101 0.000 2.157 186 G HA2 -0.264 3.697 3.960 0.001 0.000 0.239 186 G HA3 -0.264 3.697 3.960 0.001 0.000 0.239 186 G C 0.409 175.259 174.900 -0.084 0.000 0.982 186 G CA 0.309 45.364 45.100 -0.075 0.000 0.650 186 G HN 0.478 nan 8.290 nan 0.000 0.527 187 L N 0.577 121.724 121.223 -0.126 0.000 2.131 187 L HA 0.356 4.696 4.340 0.001 0.000 0.210 187 L C 1.534 178.305 176.870 -0.164 0.000 1.092 187 L CA 2.528 57.285 54.840 -0.139 0.000 0.759 187 L CB -0.026 41.908 42.059 -0.208 0.000 0.903 187 L HN 0.999 nan 8.230 nan 0.000 0.435 188 V N -4.989 114.821 119.914 -0.174 0.000 3.102 188 V HA 0.471 4.592 4.120 0.001 0.000 0.312 188 V C 0.639 176.671 176.094 -0.104 0.000 1.135 188 V CA -0.612 61.598 62.300 -0.149 0.000 1.022 188 V CB 1.495 33.213 31.823 -0.174 0.000 1.056 188 V HN 0.093 nan 8.190 nan 0.000 0.436 189 N N 0.355 119.005 118.700 -0.084 0.000 2.216 189 N HA 0.118 4.858 4.740 0.001 0.000 0.183 189 N C 0.259 175.732 175.510 -0.062 0.000 1.017 189 N CA 1.399 54.408 53.050 -0.068 0.000 0.861 189 N CB 0.191 38.643 38.487 -0.059 0.000 0.986 189 N HN 0.888 nan 8.380 nan 0.000 0.428 190 E N -1.001 119.162 120.200 -0.062 0.000 2.375 190 E HA 0.345 4.696 4.350 0.001 0.000 0.280 190 E C -1.795 174.777 176.600 -0.047 0.000 0.972 190 E CA -0.447 55.923 56.400 -0.049 0.000 0.782 190 E CB 1.628 31.305 29.700 -0.038 0.000 1.229 190 E HN -0.087 nan 8.360 nan 0.000 0.439 191 S N 2.220 117.898 115.700 -0.037 0.000 2.502 191 S HA 0.732 5.203 4.470 0.001 0.000 0.304 191 S C -1.060 173.528 174.600 -0.021 0.000 1.097 191 S CA -0.445 57.740 58.200 -0.025 0.000 1.045 191 S CB 1.051 64.242 63.200 -0.015 0.000 1.019 191 S HN 0.484 nan 8.310 nan 0.000 0.481 192 V N 2.229 122.131 119.914 -0.020 0.000 3.130 192 V HA 0.788 4.908 4.120 0.001 0.000 0.310 192 V C -3.082 173.000 176.094 -0.021 0.000 1.158 192 V CA -2.893 59.397 62.300 -0.018 0.000 1.029 192 V CB 1.169 32.983 31.823 -0.014 0.000 1.057 192 V HN 0.619 nan 8.190 nan 0.000 0.436 193 P HA 0.122 nan 4.420 nan 0.000 0.266 193 P C 0.771 178.055 177.300 -0.027 0.000 1.195 193 P CA -0.043 63.043 63.100 -0.024 0.000 0.768 193 P CB 0.555 32.244 31.700 -0.018 0.000 0.838 194 L N 4.681 125.881 121.223 -0.038 0.000 2.089 194 L HA -0.274 4.067 4.340 0.001 0.000 0.213 194 L C 2.081 178.936 176.870 -0.025 0.000 1.079 194 L CA 2.464 57.280 54.840 -0.039 0.000 0.758 194 L CB -1.561 40.466 42.059 -0.054 0.000 0.891 194 L HN 0.446 nan 8.230 nan 0.000 0.433 195 A N -1.544 121.263 122.820 -0.022 0.000 2.024 195 A HA -0.244 4.077 4.320 0.001 0.000 0.220 195 A C 2.095 179.673 177.584 -0.010 0.000 1.164 195 A CA 1.973 54.000 52.037 -0.016 0.000 0.643 195 A CB -0.439 18.552 19.000 -0.014 0.000 0.806 195 A HN 0.725 nan 8.150 nan 0.000 0.451 196 Q N -1.557 118.238 119.800 -0.009 0.000 2.194 196 Q HA 0.258 4.599 4.340 0.001 0.000 0.214 196 Q C 1.420 177.422 176.000 0.003 0.000 0.838 196 Q CA -0.315 55.487 55.803 -0.003 0.000 0.972 196 Q CB 0.301 29.037 28.738 -0.004 0.000 1.131 196 Q HN 0.522 nan 8.270 nan 0.000 0.498 197 L N 1.019 122.242 121.223 0.000 0.000 2.012 197 L HA -0.178 4.162 4.340 0.001 0.000 0.210 197 L C 2.250 179.141 176.870 0.035 0.000 1.073 197 L CA 1.974 56.819 54.840 0.009 0.000 0.748 197 L CB -0.242 41.817 42.059 -0.000 0.000 0.891 197 L HN 0.098 nan 8.230 nan 0.000 0.431 198 R N -0.546 119.977 120.500 0.038 0.000 2.075 198 R HA -0.216 4.124 4.340 0.001 0.000 0.232 198 R C 2.325 178.670 176.300 0.075 0.000 1.126 198 R CA 1.607 57.748 56.100 0.069 0.000 0.963 198 R CB -0.281 30.034 30.300 0.023 0.000 0.858 198 R HN 0.673 nan 8.270 nan 0.000 0.435 199 E N -0.136 120.089 120.200 0.042 0.000 2.085 199 E HA -0.179 4.171 4.350 0.001 0.000 0.194 199 E C 1.720 178.343 176.600 0.039 0.000 0.994 199 E CA 1.753 58.176 56.400 0.038 0.000 0.801 199 E CB -0.009 29.704 29.700 0.021 0.000 0.743 199 E HN 0.195 nan 8.360 nan 0.000 0.453 200 V N 0.838 120.771 119.914 0.031 0.000 2.358 200 V HA -0.206 3.915 4.120 0.001 0.000 0.246 200 V C 2.393 178.505 176.094 0.029 0.000 1.047 200 V CA 2.081 64.394 62.300 0.021 0.000 1.035 200 V CB -0.621 31.207 31.823 0.008 0.000 0.658 200 V HN 0.407 nan 8.190 nan 0.000 0.452 201 T N 0.198 114.782 114.554 0.050 0.000 2.777 201 T HA -0.081 4.270 4.350 0.001 0.000 0.266 201 T C 1.846 176.583 174.700 0.062 0.000 1.040 201 T CA 1.595 63.731 62.100 0.059 0.000 1.141 201 T CB -0.226 68.704 68.868 0.104 0.000 0.868 201 T HN 0.316 nan 8.240 nan 0.000 0.444 202 I N 0.856 121.485 120.570 0.099 0.000 2.252 202 I HA -0.143 4.028 4.170 0.001 0.000 0.245 202 I C 2.747 178.895 176.117 0.051 0.000 1.102 202 I CA 1.257 62.617 61.300 0.100 0.000 1.385 202 I CB -0.302 37.784 38.000 0.144 0.000 1.064 202 I HN 0.346 nan 8.210 nan 0.000 0.414 203 E N 1.052 121.275 120.200 0.040 0.000 2.085 203 E HA -0.289 4.062 4.350 0.001 0.000 0.194 203 E C 2.228 178.834 176.600 0.011 0.000 0.994 203 E CA 1.416 57.830 56.400 0.022 0.000 0.801 203 E CB -0.036 29.674 29.700 0.017 0.000 0.743 203 E HN 0.301 nan 8.360 nan 0.000 0.453 204 L N 0.896 122.124 121.223 0.008 0.000 2.027 204 L HA -0.048 4.293 4.340 0.001 0.000 0.206 204 L C 2.296 179.162 176.870 -0.008 0.000 1.074 204 L CA 2.244 57.082 54.840 -0.004 0.000 0.745 204 L CB -0.906 41.148 42.059 -0.008 0.000 0.898 204 L HN 0.184 nan 8.230 nan 0.000 0.433 205 A N -0.593 122.221 122.820 -0.010 0.000 1.933 205 A HA -0.176 4.144 4.320 0.001 0.000 0.218 205 A C 2.277 179.854 177.584 -0.012 0.000 1.175 205 A CA 1.440 53.462 52.037 -0.025 0.000 0.628 205 A CB -0.480 18.486 19.000 -0.057 0.000 0.814 205 A HN 0.448 nan 8.150 nan 0.000 0.444 206 R N -0.517 119.985 120.500 0.002 0.000 2.153 206 R HA -0.052 4.289 4.340 0.001 0.000 0.218 206 R C 1.833 178.134 176.300 0.001 0.000 1.072 206 R CA 1.238 57.342 56.100 0.006 0.000 0.990 206 R CB -1.052 29.258 30.300 0.016 0.000 0.889 206 R HN 0.768 nan 8.270 nan 0.000 0.452 207 N N 1.025 119.724 118.700 -0.001 0.000 2.120 207 N HA -0.091 4.650 4.740 0.001 0.000 0.188 207 N C 1.777 177.282 175.510 -0.009 0.000 1.024 207 N CA 0.876 53.923 53.050 -0.006 0.000 0.852 207 N CB -0.044 38.438 38.487 -0.009 0.000 1.003 207 N HN 0.091 nan 8.380 nan 0.000 0.424 208 L N 0.188 121.404 121.223 -0.010 0.000 2.083 208 L HA -0.115 4.225 4.340 0.001 0.000 0.209 208 L C 2.084 178.948 176.870 -0.009 0.000 1.083 208 L CA 0.698 55.531 54.840 -0.012 0.000 0.752 208 L CB -0.479 41.573 42.059 -0.011 0.000 0.899 208 L HN 0.302 nan 8.230 nan 0.000 0.433 209 L N -0.259 120.960 121.223 -0.006 0.000 2.265 209 L HA -0.193 4.147 4.340 0.001 0.000 0.215 209 L C 2.389 179.257 176.870 -0.002 0.000 1.117 209 L CA 1.029 55.867 54.840 -0.003 0.000 0.782 209 L CB -0.449 41.611 42.059 0.002 0.000 0.914 209 L HN 0.343 nan 8.230 nan 0.000 0.441 210 E N -0.169 120.029 120.200 -0.004 0.000 2.204 210 E HA -0.094 4.256 4.350 0.001 0.000 0.194 210 E C 0.339 176.935 176.600 -0.007 0.000 0.989 210 E CA 0.562 56.960 56.400 -0.004 0.000 0.824 210 E CB 0.153 29.851 29.700 -0.005 0.000 0.756 210 E HN 0.321 nan 8.360 nan 0.000 0.477 211 K N 1.420 121.814 120.400 -0.011 0.000 2.098 211 K HA 0.138 4.459 4.320 0.001 0.000 0.257 211 K C -0.234 176.356 176.600 -0.016 0.000 0.999 211 K CA -0.584 55.694 56.287 -0.014 0.000 0.924 211 K CB 0.396 32.885 32.500 -0.019 0.000 1.028 211 K HN -0.067 nan 8.250 nan 0.000 0.466 212 N N 2.163 120.852 118.700 -0.018 0.000 2.440 212 N HA -0.020 4.720 4.740 0.001 0.000 0.265 212 N C -1.658 173.834 175.510 -0.029 0.000 1.239 212 N CA -1.033 52.005 53.050 -0.020 0.000 0.909 212 N CB 0.714 39.190 38.487 -0.020 0.000 1.066 212 N HN 0.169 nan 8.380 nan 0.000 0.474 213 P HA -0.144 nan 4.420 nan 0.000 0.216 213 P C 1.185 178.449 177.300 -0.059 0.000 1.153 213 P CA 0.674 63.750 63.100 -0.039 0.000 0.848 213 P CB 0.232 31.912 31.700 -0.034 0.000 0.787 214 V N -0.273 119.609 119.914 -0.053 0.000 2.358 214 V HA -0.184 3.937 4.120 0.001 0.000 0.246 214 V C 2.581 178.633 176.094 -0.070 0.000 1.047 214 V CA 1.600 63.862 62.300 -0.063 0.000 1.035 214 V CB -1.152 30.645 31.823 -0.043 0.000 0.658 214 V HN -0.058 nan 8.190 nan 0.000 0.452 215 V N -0.350 119.532 119.914 -0.053 0.000 2.255 215 V HA -0.307 3.814 4.120 0.001 0.000 0.247 215 V C 2.359 178.417 176.094 -0.061 0.000 1.051 215 V CA 2.166 64.436 62.300 -0.050 0.000 1.018 215 V CB -0.625 31.177 31.823 -0.034 0.000 0.641 215 V HN 0.447 nan 8.190 nan 0.000 0.445 216 L N -0.291 120.897 121.223 -0.058 0.000 2.051 216 L HA -0.294 4.047 4.340 0.001 0.000 0.214 216 L C 2.851 179.658 176.870 -0.105 0.000 1.076 216 L CA 2.195 56.998 54.840 -0.062 0.000 0.758 216 L CB -0.409 41.621 42.059 -0.048 0.000 0.890 216 L HN 0.335 nan 8.230 nan 0.000 0.433 217 R N -0.524 119.875 120.500 -0.168 0.000 2.081 217 R HA -0.177 4.164 4.340 0.001 0.000 0.235 217 R C 2.233 178.292 176.300 -0.403 0.000 1.131 217 R CA 1.394 57.269 56.100 -0.375 0.000 0.960 217 R CB -0.212 29.878 30.300 -0.350 0.000 0.856 217 R HN 0.431 nan 8.270 nan 0.000 0.436 218 A N 0.688 123.393 122.820 -0.191 0.000 1.902 218 A HA -0.116 4.204 4.320 0.001 0.000 0.217 218 A C 2.322 179.885 177.584 -0.035 0.000 1.181 218 A CA 1.755 53.734 52.037 -0.096 0.000 0.623 218 A CB -0.701 18.256 19.000 -0.072 0.000 0.818 218 A HN 0.530 nan 8.150 nan 0.000 0.443 219 A N 0.849 123.648 122.820 -0.034 0.000 1.873 219 A HA -0.149 4.172 4.320 0.001 0.000 0.215 219 A C 2.142 179.780 177.584 0.090 0.000 1.186 219 A CA 1.919 53.966 52.037 0.017 0.000 0.616 219 A CB -0.493 18.503 19.000 -0.006 0.000 0.823 219 A HN 0.700 nan 8.150 nan 0.000 0.442 220 K N -0.911 119.527 120.400 0.064 0.000 2.097 220 K HA -0.160 4.160 4.320 0.001 0.000 0.205 220 K C 1.778 178.560 176.600 0.302 0.000 1.050 220 K CA 1.631 58.013 56.287 0.159 0.000 0.938 220 K CB -0.652 31.919 32.500 0.118 0.000 0.718 220 K HN 0.709 nan 8.250 nan 0.000 0.442 221 H N 0.296 119.446 119.070 0.134 0.000 2.363 221 H HA 0.002 4.559 4.556 0.001 0.000 0.301 221 H C 2.422 177.863 175.328 0.188 0.000 1.074 221 H CA 0.518 56.655 56.048 0.148 0.000 1.354 221 H CB 0.057 29.896 29.762 0.128 0.000 1.397 221 H HN 0.503 nan 8.280 nan 0.000 0.516 222 G N 0.652 109.645 108.800 0.322 0.000 2.440 222 G HA2 -0.308 3.652 3.960 0.001 0.000 0.218 222 G HA3 -0.308 3.652 3.960 0.001 0.000 0.218 222 G C 1.535 176.582 174.900 0.245 0.000 1.154 222 G CA 0.686 45.981 45.100 0.325 0.000 0.767 222 G HN 0.363 nan 8.290 nan 0.000 0.552 223 F N 1.609 121.621 119.950 0.104 0.000 2.102 223 F HA 0.001 4.528 4.527 0.001 0.000 0.298 223 F C 2.721 178.547 175.800 0.043 0.000 1.105 223 F CA 1.930 59.959 58.000 0.049 0.000 1.239 223 F CB -0.051 38.963 39.000 0.024 0.000 0.991 223 F HN 0.032 nan 8.300 nan 0.000 0.474 224 K N -0.243 120.201 120.400 0.072 0.000 2.057 224 K HA -0.218 4.102 4.320 0.001 0.000 0.207 224 K C 2.221 178.717 176.600 -0.173 0.000 1.049 224 K CA 1.551 57.810 56.287 -0.046 0.000 0.931 224 K CB -0.318 32.248 32.500 0.110 0.000 0.714 224 K HN 0.114 nan 8.250 nan 0.000 0.440 225 R N 1.583 122.018 120.500 -0.108 0.000 2.075 225 R HA -0.134 4.207 4.340 0.001 0.000 0.232 225 R C 2.494 178.599 176.300 -0.324 0.000 1.126 225 R CA 1.827 57.788 56.100 -0.233 0.000 0.963 225 R CB -0.936 29.173 30.300 -0.318 0.000 0.858 225 R HN 0.510 nan 8.270 nan 0.000 0.435 226 C N 0.319 119.457 119.300 -0.270 0.000 2.410 226 C HA 0.024 4.485 4.460 0.001 0.000 0.281 226 C C 2.187 176.986 174.990 -0.318 0.000 1.318 226 C CA 0.606 59.461 59.018 -0.271 0.000 1.776 226 C CB -0.994 26.624 27.740 -0.203 0.000 1.942 226 C HN 0.446 nan 8.230 nan 0.000 0.508 227 R N 1.188 121.451 120.500 -0.395 0.000 2.193 227 R HA -0.082 4.259 4.340 0.001 0.000 0.229 227 R C 1.988 178.174 176.300 -0.191 0.000 1.110 227 R CA 1.772 57.686 56.100 -0.311 0.000 0.988 227 R CB -0.319 29.780 30.300 -0.335 0.000 0.871 227 R HN 0.741 nan 8.270 nan 0.000 0.458 228 E N -0.289 119.794 120.200 -0.195 0.000 2.447 228 E HA 0.040 4.391 4.350 0.001 0.000 0.195 228 E C -0.356 176.169 176.600 -0.126 0.000 1.028 228 E CA 0.093 56.407 56.400 -0.145 0.000 0.876 228 E CB 0.398 30.006 29.700 -0.154 0.000 0.885 228 E HN -0.021 nan 8.360 nan 0.000 0.500 229 L N 0.913 122.048 121.223 -0.147 0.000 2.330 229 L HA 0.230 4.571 4.340 0.001 0.000 0.271 229 L C 0.695 177.542 176.870 -0.039 0.000 1.013 229 L CA -0.709 54.069 54.840 -0.104 0.000 0.816 229 L CB 1.360 43.330 42.059 -0.149 0.000 1.287 229 L HN -0.060 nan 8.230 nan 0.000 0.435 230 T N -2.845 111.725 114.554 0.026 0.000 2.766 230 T HA 0.049 4.400 4.350 0.001 0.000 0.295 230 T C 1.025 175.826 174.700 0.168 0.000 1.024 230 T CA -0.050 62.128 62.100 0.131 0.000 1.018 230 T CB 0.366 69.309 68.868 0.125 0.000 1.002 230 T HN 0.440 nan 8.240 nan 0.000 0.532 231 W N 0.861 122.160 121.300 -0.003 0.000 2.335 231 W HA 0.047 4.707 4.660 0.001 0.000 0.311 231 W C 2.453 178.986 176.519 0.023 0.000 1.213 231 W CA 1.309 58.659 57.345 0.009 0.000 1.274 231 W CB -0.844 28.621 29.460 0.008 0.000 1.148 231 W HN 0.822 nan 8.180 nan 0.000 0.498 232 E N -0.109 120.247 120.200 0.260 0.000 2.077 232 E HA -0.229 4.122 4.350 0.001 0.000 0.193 232 E C 1.971 178.645 176.600 0.123 0.000 0.989 232 E CA 1.747 58.245 56.400 0.165 0.000 0.800 232 E CB -0.685 29.087 29.700 0.121 0.000 0.746 232 E HN 0.398 nan 8.360 nan 0.000 0.452 233 Q N 0.158 120.018 119.800 0.101 0.000 2.119 233 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 233 Q C 1.800 177.858 176.000 0.097 0.000 0.972 233 Q CA 0.970 56.820 55.803 0.079 0.000 0.847 233 Q CB -0.076 28.684 28.738 0.037 0.000 0.903 233 Q HN 0.240 nan 8.270 nan 0.000 0.433 234 N N 0.837 119.575 118.700 0.064 0.000 2.223 234 N HA -0.187 4.553 4.740 0.001 0.000 0.185 234 N C 1.532 177.074 175.510 0.054 0.000 1.016 234 N CA 0.916 54.001 53.050 0.058 0.000 0.863 234 N CB -0.069 38.363 38.487 -0.091 0.000 0.983 234 N HN 0.376 nan 8.380 nan 0.000 0.429 235 E N 0.792 121.038 120.200 0.077 0.000 2.070 235 E HA -0.227 4.124 4.350 0.001 0.000 0.197 235 E C 1.319 178.033 176.600 0.191 0.000 1.004 235 E CA 1.362 57.833 56.400 0.119 0.000 0.805 235 E CB 0.015 29.818 29.700 0.173 0.000 0.744 235 E HN 0.176 nan 8.360 nan 0.000 0.451 236 D N -0.596 119.904 120.400 0.167 0.000 2.075 236 D HA -0.202 4.439 4.640 0.001 0.000 0.196 236 D C 1.952 178.344 176.300 0.153 0.000 0.985 236 D CA 1.374 55.470 54.000 0.161 0.000 0.834 236 D CB -0.633 40.246 40.800 0.132 0.000 0.987 236 D HN 0.304 nan 8.370 nan 0.000 0.452 237 Y N 0.931 121.254 120.300 0.038 0.000 2.097 237 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 237 Y C 2.338 178.241 175.900 0.005 0.000 1.152 237 Y CA 1.796 59.906 58.100 0.016 0.000 1.136 237 Y CB -0.378 38.075 38.460 -0.010 0.000 0.975 237 Y HN 0.001 nan 8.280 nan 0.000 0.498 238 L N -1.203 119.944 121.223 -0.127 0.000 2.083 238 L HA -0.254 4.087 4.340 0.001 0.000 0.209 238 L C 2.202 178.922 176.870 -0.251 0.000 1.083 238 L CA 1.499 56.179 54.840 -0.267 0.000 0.752 238 L CB -0.800 41.138 42.059 -0.202 0.000 0.899 238 L HN 0.317 nan 8.230 nan 0.000 0.433 239 Y N -0.322 119.917 120.300 -0.101 0.000 2.200 239 Y HA -0.235 4.315 4.550 0.001 0.000 0.290 239 Y C 2.682 178.520 175.900 -0.104 0.000 1.137 239 Y CA 0.721 58.774 58.100 -0.079 0.000 1.163 239 Y CB -0.238 38.200 38.460 -0.036 0.000 0.988 239 Y HN 0.155 nan 8.280 nan 0.000 0.518 240 A N 0.291 123.128 122.820 0.029 0.000 1.908 240 A HA -0.207 4.114 4.320 0.001 0.000 0.218 240 A C 2.138 179.650 177.584 -0.120 0.000 1.181 240 A CA 1.651 53.661 52.037 -0.044 0.000 0.627 240 A CB -0.364 18.605 19.000 -0.052 0.000 0.818 240 A HN 0.176 nan 8.150 nan 0.000 0.445 241 K N -0.493 119.745 120.400 -0.270 0.000 2.097 241 K HA -0.043 4.278 4.320 0.001 0.000 0.205 241 K C 1.914 178.443 176.600 -0.118 0.000 1.050 241 K CA 1.242 57.382 56.287 -0.246 0.000 0.938 241 K CB -0.848 31.416 32.500 -0.393 0.000 0.718 241 K HN 0.567 nan 8.250 nan 0.000 0.442 242 L N 1.242 122.416 121.223 -0.081 0.000 2.056 242 L HA -0.167 4.174 4.340 0.001 0.000 0.207 242 L C 1.541 178.413 176.870 0.004 0.000 1.078 242 L CA 1.647 56.475 54.840 -0.021 0.000 0.749 242 L CB -0.141 41.931 42.059 0.023 0.000 0.901 242 L HN 0.050 nan 8.230 nan 0.000 0.433 243 D N -0.710 119.701 120.400 0.018 0.000 2.144 243 D HA -0.237 4.403 4.640 0.001 0.000 0.200 243 D C 1.981 178.278 176.300 -0.006 0.000 0.978 243 D CA 1.306 55.313 54.000 0.012 0.000 0.833 243 D CB -0.108 40.700 40.800 0.014 0.000 0.961 243 D HN 0.530 nan 8.370 nan 0.000 0.470 244 Q N 0.706 120.495 119.800 -0.019 0.000 2.096 244 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 244 Q C 2.101 178.090 176.000 -0.019 0.000 0.982 244 Q CA 1.744 57.536 55.803 -0.019 0.000 0.850 244 Q CB -0.144 28.579 28.738 -0.025 0.000 0.901 244 Q HN 0.054 nan 8.270 nan 0.000 0.422 245 S N -0.051 115.632 115.700 -0.027 0.000 2.365 245 S HA -0.196 4.275 4.470 0.001 0.000 0.225 245 S C 1.953 176.542 174.600 -0.018 0.000 1.039 245 S CA 1.478 59.661 58.200 -0.028 0.000 1.033 245 S CB -0.177 63.003 63.200 -0.033 0.000 0.887 245 S HN 0.451 nan 8.310 nan 0.000 0.447 246 R N -0.036 120.458 120.500 -0.011 0.000 2.081 246 R HA -0.054 4.287 4.340 0.001 0.000 0.235 246 R C 2.386 178.681 176.300 -0.007 0.000 1.131 246 R CA 1.480 57.576 56.100 -0.007 0.000 0.960 246 R CB -0.671 29.628 30.300 -0.001 0.000 0.856 246 R HN 0.415 nan 8.270 nan 0.000 0.436 247 L N 0.999 122.217 121.223 -0.007 0.000 2.017 247 L HA -0.126 4.214 4.340 0.001 0.000 0.208 247 L C 1.920 178.786 176.870 -0.007 0.000 1.073 247 L CA 1.712 56.548 54.840 -0.006 0.000 0.745 247 L CB -0.167 41.889 42.059 -0.004 0.000 0.894 247 L HN 0.108 nan 8.230 nan 0.000 0.432 248 L N -0.337 120.880 121.223 -0.010 0.000 2.446 248 L HA -0.012 4.329 4.340 0.001 0.000 0.219 248 L C 1.736 178.598 176.870 -0.013 0.000 1.116 248 L CA 0.651 55.485 54.840 -0.011 0.000 0.844 248 L CB -0.687 41.364 42.059 -0.013 0.000 0.970 248 L HN 0.395 nan 8.230 nan 0.000 0.457 249 D N -1.230 119.161 120.400 -0.014 0.000 2.371 249 D HA -0.083 4.558 4.640 0.001 0.000 0.221 249 D C 0.758 177.050 176.300 -0.012 0.000 0.986 249 D CA 0.451 54.442 54.000 -0.016 0.000 0.899 249 D CB -0.143 40.647 40.800 -0.017 0.000 0.902 249 D HN 0.054 nan 8.370 nan 0.000 0.530 250 T N -1.818 112.730 114.554 -0.009 0.000 0.541 250 T HA 0.183 4.533 4.350 0.001 0.000 0.774 250 T C -0.234 174.463 174.700 -0.005 0.000 0.992 250 T CA 1.601 63.697 62.100 -0.007 0.000 4.077 250 T CB -0.907 67.958 68.868 -0.006 0.000 2.303 250 T HN 1.071 nan 8.240 nan 0.000 0.398 251 E N 0.000 120.198 120.200 -0.004 0.000 2.725 251 E HA 0.000 4.351 4.350 0.001 0.000 0.291 251 E CA 0.000 nan 56.400 nan 0.000 0.976 251 E CB 0.000 nan 29.700 nan 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440