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 1m1g_1_C DATA FIRST_RESID 5 DATA SEQUENCE QVQELEKKWY ALQVEPGKEN EAKENLLKVL ELEGLKDLVD EVIVPAEEKV DATA SEQUENCE VIRAQGKEKY RLSLKGNARD ISVLGKKGVT TFRIENGEVK VVESVEGDTc DATA SEQUENCE VNAPPISKPG QKITcKENKT EAKIVLDNKI FPGYILIKAH MNDKLLMAIE DATA SEQUENCE KTPHVFRPVM VGGKPVPLKE EEVQNILNQI KRGVKPSKVE FEKGDQVRVI DATA SEQUENCE EGPFMNFTGT VEEVHPEKRK LTVMISIFGR MTPVELDFDQ VEKI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 5 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 5 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 6 V N 2.843 122.755 119.914 -0.003 0.000 5.849 6 V HA -0.271 3.849 4.120 -0.000 0.000 0.215 6 V C 0.285 176.377 176.094 -0.003 0.000 0.710 6 V CA 1.709 64.008 62.300 -0.002 0.000 0.745 6 V CB -1.027 30.796 31.823 -0.000 0.000 0.802 6 V HN 0.841 nan 8.190 nan 0.000 0.412 7 Q N 3.261 123.058 119.800 -0.005 0.000 2.828 7 Q HA 0.009 4.349 4.340 -0.000 0.000 0.234 7 Q C 1.138 177.135 176.000 -0.006 0.000 1.348 7 Q CA 0.126 55.923 55.803 -0.009 0.000 0.878 7 Q CB 0.198 28.930 28.738 -0.011 0.000 1.721 7 Q HN 0.851 nan 8.270 nan 0.000 0.550 8 E N 2.176 122.375 120.200 -0.003 0.000 3.194 8 E HA -0.063 4.287 4.350 -0.000 0.000 0.343 8 E C 0.068 176.675 176.600 0.011 0.000 1.500 8 E CA -0.184 56.218 56.400 0.005 0.000 1.748 8 E CB 0.146 29.850 29.700 0.006 0.000 0.994 8 E HN 0.494 nan 8.360 nan 0.000 0.644 9 L N 0.722 121.963 121.223 0.030 0.000 3.092 9 L HA -0.224 4.116 4.340 -0.000 0.000 0.617 9 L C 0.286 177.196 176.870 0.067 0.000 1.006 9 L CA 0.206 55.088 54.840 0.070 0.000 1.302 9 L CB -1.571 40.516 42.059 0.048 0.000 1.573 9 L HN 0.681 nan 8.230 nan 0.000 0.771 10 E N 3.910 124.147 120.200 0.061 0.000 2.313 10 E HA 0.568 4.918 4.350 -0.000 0.000 0.272 10 E C -0.584 176.038 176.600 0.037 0.000 1.038 10 E CA -1.026 55.392 56.400 0.029 0.000 0.863 10 E CB 1.662 31.367 29.700 0.008 0.000 1.060 10 E HN 0.392 nan 8.360 nan 0.000 0.402 11 K N 2.177 122.571 120.400 -0.011 0.000 2.098 11 K HA 0.375 4.695 4.320 -0.000 0.000 0.258 11 K C -0.372 176.155 176.600 -0.123 0.000 0.973 11 K CA -0.762 55.507 56.287 -0.031 0.000 0.898 11 K CB 1.574 34.027 32.500 -0.079 0.000 1.057 11 K HN 0.427 nan 8.250 nan 0.000 0.447 12 K N 0.928 121.242 120.400 -0.144 0.000 2.340 12 K HA 0.325 4.645 4.320 -0.000 0.000 0.244 12 K C -1.001 175.295 176.600 -0.507 0.000 0.973 12 K CA -0.856 55.236 56.287 -0.326 0.000 0.828 12 K CB 1.298 33.545 32.500 -0.423 0.000 1.226 12 K HN 0.390 nan 8.250 nan 0.000 0.437 13 W N 1.135 122.179 121.300 -0.427 0.000 2.261 13 W HA 0.276 4.936 4.660 -0.000 0.000 0.323 13 W C -0.451 175.744 176.519 -0.540 0.000 1.243 13 W CA 0.240 57.395 57.345 -0.316 0.000 1.210 13 W CB 0.487 29.831 29.460 -0.194 0.000 1.149 13 W HN 0.395 nan 8.180 nan 0.000 0.562 14 Y N 1.187 121.636 120.300 0.247 0.000 2.534 14 Y HA 0.595 5.145 4.550 -0.000 0.000 0.345 14 Y C 0.111 176.091 175.900 0.133 0.000 1.031 14 Y CA -1.728 56.447 58.100 0.124 0.000 1.022 14 Y CB 1.434 39.924 38.460 0.050 0.000 1.292 14 Y HN 0.421 nan 8.280 nan 0.000 0.459 15 A N 3.608 126.561 122.820 0.222 0.000 2.290 15 A HA 0.787 5.107 4.320 -0.000 0.000 0.310 15 A C -1.141 176.565 177.584 0.203 0.000 1.202 15 A CA -0.570 51.558 52.037 0.151 0.000 0.837 15 A CB 0.246 19.239 19.000 -0.012 0.000 1.139 15 A HN 0.733 nan 8.150 nan 0.000 0.509 16 L N 2.064 123.428 121.223 0.235 0.000 2.313 16 L HA 0.404 4.744 4.340 -0.000 0.000 0.283 16 L C 0.005 177.005 176.870 0.215 0.000 1.013 16 L CA -0.782 54.166 54.840 0.180 0.000 0.816 16 L CB 1.691 43.825 42.059 0.125 0.000 1.236 16 L HN 0.838 nan 8.230 nan 0.000 0.419 17 Q N 3.352 123.227 119.800 0.126 0.000 2.295 17 Q HA 0.442 4.782 4.340 -0.000 0.000 0.259 17 Q C -0.770 175.234 176.000 0.007 0.000 0.976 17 Q CA -0.277 55.499 55.803 -0.044 0.000 0.923 17 Q CB 1.244 30.010 28.738 0.046 0.000 1.185 17 Q HN 0.480 nan 8.270 nan 0.000 0.410 18 V N 0.939 120.809 119.914 -0.073 0.000 3.126 18 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 18 V C -0.421 175.667 176.094 -0.009 0.000 1.138 18 V CA -1.344 60.970 62.300 0.024 0.000 1.034 18 V CB 1.777 33.631 31.823 0.052 0.000 1.075 18 V HN 0.722 nan 8.190 nan 0.000 0.442 19 E N 3.751 123.975 120.200 0.040 0.000 2.491 19 E HA 0.208 4.558 4.350 -0.000 0.000 0.250 19 E C -2.287 174.283 176.600 -0.050 0.000 1.061 19 E CA -1.564 54.832 56.400 -0.007 0.000 0.942 19 E CB 0.311 30.016 29.700 0.007 0.000 0.957 19 E HN 0.677 nan 8.360 nan 0.000 0.480 20 P HA 0.064 nan 4.420 nan 0.000 0.266 20 P C 0.593 177.860 177.300 -0.054 0.000 1.215 20 P CA 0.813 63.882 63.100 -0.053 0.000 0.763 20 P CB 1.061 32.732 31.700 -0.048 0.000 0.806 21 G N 3.906 112.680 108.800 -0.043 0.000 2.391 21 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.204 21 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.204 21 G C 0.023 174.883 174.900 -0.067 0.000 1.012 21 G CA -0.126 44.944 45.100 -0.050 0.000 0.651 21 G HN 0.638 nan 8.290 nan 0.000 0.494 22 K N 0.699 121.040 120.400 -0.099 0.000 2.800 22 K HA 0.676 4.996 4.320 -0.000 0.000 0.185 22 K C 0.254 176.832 176.600 -0.037 0.000 1.082 22 K CA -0.451 55.763 56.287 -0.121 0.000 0.978 22 K CB 1.606 33.898 32.500 -0.347 0.000 1.364 22 K HN 0.123 nan 8.250 nan 0.000 0.592 23 E N 1.119 121.322 120.200 0.006 0.000 2.086 23 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 23 E C 0.921 177.558 176.600 0.062 0.000 0.975 23 E CA 1.184 57.612 56.400 0.045 0.000 0.813 23 E CB -0.005 29.730 29.700 0.058 0.000 0.768 23 E HN 0.523 nan 8.360 nan 0.000 0.457 24 N N 0.628 119.357 118.700 0.049 0.000 2.188 24 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 24 N C 1.394 176.944 175.510 0.068 0.000 1.018 24 N CA 1.089 54.172 53.050 0.055 0.000 0.858 24 N CB 0.034 38.546 38.487 0.041 0.000 0.989 24 N HN 0.193 nan 8.380 nan 0.000 0.426 25 E N 0.339 120.586 120.200 0.078 0.000 2.106 25 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 25 E C 1.978 178.679 176.600 0.168 0.000 0.984 25 E CA 0.936 57.415 56.400 0.133 0.000 0.806 25 E CB -0.081 29.730 29.700 0.184 0.000 0.750 25 E HN 0.415 nan 8.360 nan 0.000 0.458 26 A N 1.844 124.767 122.820 0.172 0.000 1.902 26 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 26 A C 2.080 179.718 177.584 0.091 0.000 1.181 26 A CA 1.709 53.833 52.037 0.145 0.000 0.623 26 A CB -0.382 18.701 19.000 0.139 0.000 0.818 26 A HN 0.098 nan 8.150 nan 0.000 0.443 27 K N -0.613 119.838 120.400 0.085 0.000 2.097 27 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 27 K C 1.679 178.314 176.600 0.057 0.000 1.050 27 K CA 1.491 57.821 56.287 0.071 0.000 0.938 27 K CB -0.092 32.452 32.500 0.074 0.000 0.718 27 K HN 0.331 nan 8.250 nan 0.000 0.442 28 E N 0.963 121.198 120.200 0.058 0.000 2.072 28 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 28 E C 1.718 178.339 176.600 0.035 0.000 0.982 28 E CA 0.842 57.269 56.400 0.045 0.000 0.803 28 E CB -0.294 29.435 29.700 0.048 0.000 0.755 28 E HN 0.404 nan 8.360 nan 0.000 0.453 29 N N 0.834 119.556 118.700 0.037 0.000 2.331 29 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 29 N C 1.886 177.401 175.510 0.008 0.000 1.019 29 N CA 0.338 53.394 53.050 0.011 0.000 0.881 29 N CB -0.098 38.379 38.487 -0.017 0.000 0.972 29 N HN 0.112 nan 8.380 nan 0.000 0.435 30 L N 1.314 122.551 121.223 0.023 0.000 2.023 30 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 30 L C 2.029 178.908 176.870 0.016 0.000 1.073 30 L CA 1.256 56.108 54.840 0.021 0.000 0.745 30 L CB -0.775 41.305 42.059 0.035 0.000 0.900 30 L HN 0.023 nan 8.230 nan 0.000 0.435 31 L N -0.625 120.611 121.223 0.021 0.000 2.042 31 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 31 L C 2.566 179.442 176.870 0.009 0.000 1.076 31 L CA 1.467 56.316 54.840 0.016 0.000 0.749 31 L CB -0.632 41.440 42.059 0.021 0.000 0.893 31 L HN 0.224 nan 8.230 nan 0.000 0.432 32 K N -0.346 120.059 120.400 0.009 0.000 2.097 32 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 32 K C 1.951 178.550 176.600 -0.001 0.000 1.049 32 K CA 0.862 57.151 56.287 0.004 0.000 0.933 32 K CB -0.368 32.133 32.500 0.003 0.000 0.717 32 K HN 0.030 nan 8.250 nan 0.000 0.442 33 V N 0.948 120.860 119.914 -0.003 0.000 2.358 33 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 33 V C 2.055 178.145 176.094 -0.006 0.000 1.047 33 V CA 1.468 63.764 62.300 -0.007 0.000 1.035 33 V CB -0.355 31.462 31.823 -0.009 0.000 0.658 33 V HN 0.274 nan 8.190 nan 0.000 0.452 34 L N -0.123 121.097 121.223 -0.004 0.000 2.042 34 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 34 L C 2.636 179.502 176.870 -0.007 0.000 1.076 34 L CA 1.932 56.769 54.840 -0.006 0.000 0.749 34 L CB -0.572 41.485 42.059 -0.004 0.000 0.893 34 L HN 0.413 nan 8.230 nan 0.000 0.432 35 E N 0.669 120.867 120.200 -0.004 0.000 2.012 35 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 35 E C 2.146 178.742 176.600 -0.006 0.000 1.007 35 E CA 1.530 57.928 56.400 -0.004 0.000 0.816 35 E CB -0.237 29.462 29.700 -0.002 0.000 0.762 35 E HN 0.138 nan 8.360 nan 0.000 0.451 36 L N 0.517 121.737 121.223 -0.006 0.000 2.046 36 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 36 L C 2.443 179.308 176.870 -0.008 0.000 1.077 36 L CA 1.828 56.664 54.840 -0.007 0.000 0.747 36 L CB -1.287 40.768 42.059 -0.007 0.000 0.896 36 L HN 0.262 nan 8.230 nan 0.000 0.432 37 E N -0.267 119.928 120.200 -0.009 0.000 2.274 37 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 37 E C 1.145 177.738 176.600 -0.012 0.000 0.996 37 E CA 0.729 57.123 56.400 -0.011 0.000 0.840 37 E CB -0.099 29.594 29.700 -0.011 0.000 0.772 37 E HN 0.518 nan 8.360 nan 0.000 0.491 38 G N 0.243 109.036 108.800 -0.011 0.000 2.212 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.255 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.255 38 G C 0.294 175.184 174.900 -0.016 0.000 1.062 38 G CA 0.399 45.491 45.100 -0.013 0.000 0.815 38 G HN 0.264 nan 8.290 nan 0.000 0.497 39 L N -1.114 120.100 121.223 -0.015 0.000 3.014 39 L HA 0.310 4.650 4.340 -0.000 0.000 0.263 39 L C 2.191 179.051 176.870 -0.017 0.000 1.207 39 L CA -0.274 54.556 54.840 -0.017 0.000 1.017 39 L CB 0.185 42.236 42.059 -0.013 0.000 1.360 39 L HN 0.134 nan 8.230 nan 0.000 0.560 40 K N 0.461 120.852 120.400 -0.016 0.000 2.209 40 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 40 K C 1.292 177.879 176.600 -0.022 0.000 1.048 40 K CA 1.466 57.744 56.287 -0.016 0.000 0.940 40 K CB 0.050 32.542 32.500 -0.013 0.000 0.729 40 K HN 0.190 nan 8.250 nan 0.000 0.451 41 D N 0.382 120.765 120.400 -0.027 0.000 2.219 41 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 41 D C 1.255 177.531 176.300 -0.040 0.000 0.970 41 D CA 0.624 54.602 54.000 -0.036 0.000 0.851 41 D CB 0.220 40.993 40.800 -0.044 0.000 0.943 41 D HN -0.044 nan 8.370 nan 0.000 0.488 42 L N -0.261 120.944 121.223 -0.031 0.000 2.418 42 L HA 0.155 4.495 4.340 -0.000 0.000 0.218 42 L C 0.169 177.042 176.870 0.004 0.000 1.125 42 L CA 0.407 55.243 54.840 -0.008 0.000 0.835 42 L CB 0.046 42.115 42.059 0.017 0.000 0.953 42 L HN -0.128 nan 8.230 nan 0.000 0.454 43 V N -0.663 119.240 119.914 -0.019 0.000 2.448 43 V HA 0.285 4.405 4.120 -0.000 0.000 0.295 43 V C 0.280 176.339 176.094 -0.057 0.000 1.025 43 V CA -0.612 61.665 62.300 -0.038 0.000 0.859 43 V CB 1.869 33.676 31.823 -0.027 0.000 0.988 43 V HN -0.013 nan 8.190 nan 0.000 0.431 44 D N 2.284 122.623 120.400 -0.100 0.000 2.290 44 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 44 D C 0.619 176.858 176.300 -0.103 0.000 0.967 44 D CA 0.919 54.857 54.000 -0.103 0.000 0.893 44 D CB 0.586 41.302 40.800 -0.139 0.000 1.037 44 D HN 0.646 nan 8.370 nan 0.000 0.477 45 E N -0.562 119.528 120.200 -0.183 0.000 2.227 45 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 45 E C -1.511 175.059 176.600 -0.050 0.000 0.907 45 E CA -0.636 55.692 56.400 -0.120 0.000 0.786 45 E CB 2.522 32.109 29.700 -0.188 0.000 1.191 45 E HN -0.318 nan 8.360 nan 0.000 0.411 46 V N 5.043 124.995 119.914 0.063 0.000 2.498 46 V HA 0.336 4.456 4.120 -0.000 0.000 0.283 46 V C -0.966 175.219 176.094 0.153 0.000 1.015 46 V CA -0.705 61.661 62.300 0.110 0.000 0.867 46 V CB 0.851 32.716 31.823 0.070 0.000 1.025 46 V HN 0.583 nan 8.190 nan 0.000 0.441 47 I N 4.309 125.014 120.570 0.225 0.000 2.648 47 I HA 0.569 4.739 4.170 -0.000 0.000 0.304 47 I C -0.106 176.094 176.117 0.139 0.000 1.009 47 I CA -0.942 60.469 61.300 0.185 0.000 1.114 47 I CB 2.270 40.398 38.000 0.215 0.000 1.293 47 I HN 0.204 nan 8.210 nan 0.000 0.449 48 V N 6.333 126.310 119.914 0.105 0.000 2.334 48 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 48 V C -1.978 174.168 176.094 0.086 0.000 1.016 48 V CA -1.358 61.001 62.300 0.097 0.000 0.832 48 V CB 1.453 33.327 31.823 0.084 0.000 0.999 48 V HN 0.585 nan 8.190 nan 0.000 0.439 49 P HA 0.275 nan 4.420 nan 0.000 0.244 49 P C -0.313 177.068 177.300 0.137 0.000 1.723 49 P CA 0.470 63.632 63.100 0.103 0.000 1.110 49 P CB 0.488 32.249 31.700 0.102 0.000 1.972 50 A N 1.553 124.428 122.820 0.092 0.000 2.486 50 A HA 0.632 4.952 4.320 -0.000 0.000 0.289 50 A C -0.694 176.920 177.584 0.051 0.000 1.176 50 A CA -0.753 51.329 52.037 0.075 0.000 0.757 50 A CB 1.751 20.789 19.000 0.063 0.000 1.337 50 A HN 0.320 nan 8.150 nan 0.000 0.423 51 E N 0.140 120.362 120.200 0.037 0.000 2.207 51 E HA 0.451 4.801 4.350 -0.000 0.000 0.270 51 E C -1.153 175.459 176.600 0.020 0.000 0.927 51 E CA -0.423 55.991 56.400 0.024 0.000 0.799 51 E CB 1.097 30.806 29.700 0.015 0.000 1.172 51 E HN 0.549 nan 8.360 nan 0.000 0.404 52 E N 3.036 123.245 120.200 0.016 0.000 2.152 52 E HA 0.187 4.537 4.350 -0.000 0.000 0.285 52 E C -0.602 176.001 176.600 0.007 0.000 1.043 52 E CA -0.307 56.101 56.400 0.012 0.000 0.839 52 E CB 0.931 30.638 29.700 0.013 0.000 1.069 52 E HN 0.140 nan 8.360 nan 0.000 0.399 53 K N 1.591 121.993 120.400 0.004 0.000 2.139 53 K HA 0.549 4.869 4.320 -0.000 0.000 0.243 53 K C -0.630 175.965 176.600 -0.009 0.000 0.983 53 K CA -0.967 55.320 56.287 0.000 0.000 0.890 53 K CB 1.965 34.466 32.500 0.003 0.000 1.090 53 K HN 0.221 nan 8.250 nan 0.000 0.445 54 V N 1.678 121.583 119.914 -0.015 0.000 2.444 54 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 54 V C -0.394 175.676 176.094 -0.040 0.000 1.022 54 V CA -1.017 61.260 62.300 -0.038 0.000 0.850 54 V CB 1.737 33.529 31.823 -0.051 0.000 0.992 54 V HN 0.363 nan 8.190 nan 0.000 0.426 55 V N 6.408 126.288 119.914 -0.058 0.000 2.357 55 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 55 V C -0.378 175.652 176.094 -0.107 0.000 1.018 55 V CA -0.410 61.861 62.300 -0.049 0.000 0.841 55 V CB 1.520 33.322 31.823 -0.034 0.000 0.991 55 V HN 0.660 nan 8.190 nan 0.000 0.437 56 I N 5.925 126.443 120.570 -0.087 0.000 2.359 56 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 56 I C 0.419 176.509 176.117 -0.045 0.000 0.987 56 I CA -0.115 61.085 61.300 -0.167 0.000 1.225 56 I CB 1.447 39.351 38.000 -0.160 0.000 1.366 56 I HN 0.532 nan 8.210 nan 0.000 0.466 57 R N 4.123 124.597 120.500 -0.043 0.000 2.832 57 R HA 0.904 5.244 4.340 -0.000 0.000 0.271 57 R C -0.830 175.513 176.300 0.071 0.000 0.996 57 R CA -1.092 55.016 56.100 0.013 0.000 0.977 57 R CB 1.826 32.129 30.300 0.004 0.000 1.168 57 R HN 0.633 nan 8.270 nan 0.000 0.482 58 A N 1.948 124.806 122.820 0.063 0.000 3.159 58 A HA 0.239 4.559 4.320 -0.000 0.000 0.330 58 A C -0.626 176.988 177.584 0.050 0.000 1.032 58 A CA -0.425 51.660 52.037 0.080 0.000 0.841 58 A CB -0.006 19.042 19.000 0.081 0.000 1.093 58 A HN 0.862 nan 8.150 nan 0.000 0.478 59 Q N -0.294 119.535 119.800 0.049 0.000 2.387 59 Q HA -0.172 4.168 4.340 -0.000 0.000 0.287 59 Q C 0.961 176.975 176.000 0.022 0.000 1.367 59 Q CA 0.882 56.705 55.803 0.034 0.000 0.690 59 Q CB -1.903 26.852 28.738 0.028 0.000 1.090 59 Q HN 2.281 nan 8.270 nan 0.000 0.376 60 G N 0.162 108.974 108.800 0.021 0.000 2.900 60 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.223 60 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.223 60 G C 0.146 175.048 174.900 0.004 0.000 1.293 60 G CA 0.326 45.432 45.100 0.011 0.000 0.792 60 G HN 0.269 nan 8.290 nan 0.000 0.527 61 K N 2.220 122.622 120.400 0.003 0.000 2.447 61 K HA 0.316 4.636 4.320 -0.000 0.000 0.281 61 K C 0.382 176.973 176.600 -0.015 0.000 1.031 61 K CA 0.088 56.370 56.287 -0.008 0.000 1.019 61 K CB 0.991 33.485 32.500 -0.010 0.000 0.918 61 K HN 0.573 nan 8.250 nan 0.000 0.476 62 E N 2.966 123.149 120.200 -0.028 0.000 2.316 62 E HA -0.037 4.313 4.350 -0.000 0.000 0.275 62 E C 0.151 176.705 176.600 -0.077 0.000 1.029 62 E CA -0.184 56.193 56.400 -0.039 0.000 0.871 62 E CB 0.589 30.266 29.700 -0.039 0.000 1.022 62 E HN 0.354 nan 8.360 nan 0.000 0.418 63 K N 3.109 123.458 120.400 -0.086 0.000 2.399 63 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 63 K C -0.553 175.725 176.600 -0.537 0.000 1.117 63 K CA 0.406 56.547 56.287 -0.242 0.000 0.965 63 K CB 0.723 33.171 32.500 -0.087 0.000 0.983 63 K HN 0.485 nan 8.250 nan 0.000 0.531 64 Y N -0.514 119.765 120.300 -0.034 0.000 2.638 64 Y HA 0.409 4.959 4.550 -0.000 0.000 0.335 64 Y C -0.609 175.263 175.900 -0.047 0.000 1.155 64 Y CA -1.126 56.953 58.100 -0.035 0.000 1.046 64 Y CB 2.114 40.553 38.460 -0.035 0.000 1.303 64 Y HN -0.266 nan 8.280 nan 0.000 0.460 65 R N 2.764 123.353 120.500 0.148 0.000 2.810 65 R HA 0.584 4.924 4.340 -0.000 0.000 0.280 65 R C -2.499 173.839 176.300 0.064 0.000 1.517 65 R CA -0.215 55.923 56.100 0.063 0.000 1.063 65 R CB 0.426 30.742 30.300 0.028 0.000 1.275 65 R HN 0.709 nan 8.270 nan 0.000 0.464 66 L N 1.802 123.050 121.223 0.041 0.000 2.354 66 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 66 L C 0.316 177.189 176.870 0.005 0.000 1.005 66 L CA -1.165 53.688 54.840 0.023 0.000 0.819 66 L CB 2.142 44.202 42.059 0.002 0.000 1.311 66 L HN 0.421 nan 8.230 nan 0.000 0.423 67 S N 1.097 116.799 115.700 0.005 0.000 2.563 67 S HA 0.029 4.499 4.470 -0.000 0.000 0.284 67 S C 0.927 175.525 174.600 -0.003 0.000 1.331 67 S CA -0.362 57.839 58.200 0.001 0.000 1.047 67 S CB 0.804 64.005 63.200 0.001 0.000 0.859 67 S HN 0.563 nan 8.310 nan 0.000 0.514 68 L N 1.706 122.928 121.223 -0.002 0.000 2.109 68 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 68 L C 1.001 177.870 176.870 -0.001 0.000 1.086 68 L CA 1.409 56.247 54.840 -0.002 0.000 0.760 68 L CB 0.058 42.118 42.059 0.001 0.000 0.910 68 L HN 0.317 nan 8.230 nan 0.000 0.437 69 K N 0.519 120.919 120.400 0.000 0.000 2.143 69 K HA 0.600 4.920 4.320 -0.000 0.000 0.272 69 K C -0.190 176.409 176.600 -0.002 0.000 1.001 69 K CA 0.356 56.643 56.287 -0.000 0.000 0.915 69 K CB 1.068 33.569 32.500 0.001 0.000 1.047 69 K HN 0.351 nan 8.250 nan 0.000 0.458 70 G N 2.042 110.840 108.800 -0.003 0.000 2.359 70 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.293 70 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.293 70 G C -1.304 173.593 174.900 -0.005 0.000 1.300 70 G CA -1.002 44.095 45.100 -0.004 0.000 0.888 70 G HN 0.521 nan 8.290 nan 0.000 0.541 71 N N 0.376 119.072 118.700 -0.006 0.000 2.416 71 N HA 0.443 5.183 4.740 -0.000 0.000 0.246 71 N C 0.750 176.255 175.510 -0.008 0.000 1.260 71 N CA 0.619 53.665 53.050 -0.007 0.000 0.897 71 N CB 1.024 39.507 38.487 -0.007 0.000 1.110 71 N HN 1.123 nan 8.380 nan 0.000 0.439 72 A N 2.040 124.856 122.820 -0.007 0.000 2.522 72 A HA 0.178 4.498 4.320 -0.000 0.000 0.256 72 A C 0.427 178.004 177.584 -0.012 0.000 1.086 72 A CA 0.022 52.055 52.037 -0.007 0.000 0.763 72 A CB -0.270 18.727 19.000 -0.005 0.000 1.024 72 A HN 0.754 nan 8.150 nan 0.000 0.502 73 R N 2.075 122.565 120.500 -0.016 0.000 2.564 73 R HA 0.565 4.905 4.340 -0.000 0.000 0.284 73 R C -2.050 174.232 176.300 -0.031 0.000 1.031 73 R CA -0.875 55.209 56.100 -0.027 0.000 0.904 73 R CB 1.389 31.666 30.300 -0.038 0.000 1.199 73 R HN 0.420 nan 8.270 nan 0.000 0.443 74 D N 2.908 123.289 120.400 -0.031 0.000 2.175 74 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 74 D C -0.525 175.741 176.300 -0.056 0.000 1.047 74 D CA -0.316 53.670 54.000 -0.024 0.000 0.883 74 D CB 1.511 42.301 40.800 -0.017 0.000 1.180 74 D HN 0.372 nan 8.370 nan 0.000 0.438 75 I N 1.012 121.560 120.570 -0.035 0.000 2.447 75 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 75 I C -0.321 175.817 176.117 0.036 0.000 1.023 75 I CA -0.366 60.875 61.300 -0.098 0.000 1.083 75 I CB 1.749 39.611 38.000 -0.229 0.000 1.245 75 I HN 0.071 nan 8.210 nan 0.000 0.434 76 S N 5.269 120.983 115.700 0.022 0.000 2.451 76 S HA 0.829 5.299 4.470 -0.000 0.000 0.301 76 S C -0.446 174.236 174.600 0.136 0.000 1.116 76 S CA -0.678 57.559 58.200 0.062 0.000 1.093 76 S CB 1.559 64.775 63.200 0.027 0.000 1.017 76 S HN 0.476 nan 8.310 nan 0.000 0.482 77 V N 1.767 121.778 119.914 0.161 0.000 2.760 77 V HA 0.633 4.753 4.120 -0.000 0.000 0.309 77 V C -0.802 175.366 176.094 0.123 0.000 1.077 77 V CA -1.060 61.355 62.300 0.193 0.000 0.910 77 V CB 1.242 33.240 31.823 0.292 0.000 1.008 77 V HN 0.737 nan 8.190 nan 0.000 0.424 78 L N 3.974 125.255 121.223 0.097 0.000 2.349 78 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 78 L C 1.062 177.970 176.870 0.065 0.000 1.115 78 L CA 0.907 55.785 54.840 0.064 0.000 0.820 78 L CB 1.268 43.355 42.059 0.048 0.000 1.135 78 L HN 1.080 nan 8.230 nan 0.000 0.445 79 G N 1.496 110.326 108.800 0.050 0.000 3.291 79 G HA2 0.190 4.150 3.960 -0.000 0.000 0.173 79 G HA3 0.190 4.150 3.960 -0.000 0.000 0.173 79 G C 0.264 175.184 174.900 0.032 0.000 1.099 79 G CA -0.180 44.949 45.100 0.049 0.000 0.794 79 G HN 0.512 nan 8.290 nan 0.000 0.651 80 K N 0.105 120.522 120.400 0.029 0.000 1.967 80 K HA 0.105 4.425 4.320 -0.000 0.000 0.212 80 K C 2.266 178.875 176.600 0.015 0.000 1.044 80 K CA 1.781 58.080 56.287 0.020 0.000 0.942 80 K CB -0.288 32.223 32.500 0.019 0.000 0.726 80 K HN 0.270 nan 8.250 nan 0.000 0.440 81 K N -1.160 119.248 120.400 0.012 0.000 2.186 81 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 81 K C 0.820 177.423 176.600 0.005 0.000 1.052 81 K CA 0.655 56.946 56.287 0.007 0.000 0.965 81 K CB 0.702 33.203 32.500 0.003 0.000 0.746 81 K HN 0.414 nan 8.250 nan 0.000 0.457 82 G N -0.112 108.692 108.800 0.007 0.000 2.552 82 G HA2 0.118 4.078 3.960 -0.000 0.000 0.137 82 G HA3 0.118 4.078 3.960 -0.000 0.000 0.137 82 G C -1.583 173.320 174.900 0.005 0.000 1.135 82 G CA -0.808 44.295 45.100 0.005 0.000 1.047 82 G HN -0.145 nan 8.290 nan 0.000 0.501 83 V N 1.313 121.223 119.914 -0.006 0.000 2.465 83 V HA 0.621 4.741 4.120 -0.000 0.000 0.279 83 V C -0.062 175.998 176.094 -0.058 0.000 1.045 83 V CA -0.042 62.250 62.300 -0.014 0.000 0.938 83 V CB 1.218 33.034 31.823 -0.012 0.000 0.986 83 V HN 0.662 nan 8.190 nan 0.000 0.467 84 T N 3.451 117.955 114.554 -0.083 0.000 2.815 84 T HA 0.334 4.684 4.350 -0.000 0.000 0.289 84 T C -0.052 174.451 174.700 -0.329 0.000 1.000 84 T CA -0.273 61.678 62.100 -0.248 0.000 0.958 84 T CB 1.067 69.756 68.868 -0.299 0.000 0.944 84 T HN 0.672 nan 8.240 nan 0.000 0.442 85 T N 4.706 119.059 114.554 -0.334 0.000 2.743 85 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 85 T C -0.328 174.189 174.700 -0.306 0.000 0.972 85 T CA -0.333 61.636 62.100 -0.219 0.000 0.967 85 T CB -0.061 68.744 68.868 -0.106 0.000 0.926 85 T HN 0.294 nan 8.240 nan 0.000 0.459 86 F N 2.036 121.970 119.950 -0.027 0.000 2.403 86 F HA 0.649 5.176 4.527 -0.000 0.000 0.326 86 F C 0.887 176.663 175.800 -0.041 0.000 1.081 86 F CA -1.175 56.808 58.000 -0.028 0.000 1.041 86 F CB 1.096 40.081 39.000 -0.025 0.000 1.234 86 F HN 0.248 nan 8.300 nan 0.000 0.503 87 R N 2.288 122.884 120.500 0.160 0.000 2.538 87 R HA 0.598 4.938 4.340 -0.000 0.000 0.292 87 R C -1.927 174.407 176.300 0.057 0.000 1.008 87 R CA -0.479 55.663 56.100 0.070 0.000 0.896 87 R CB 1.087 31.407 30.300 0.033 0.000 1.187 87 R HN 0.751 nan 8.270 nan 0.000 0.440 88 I N 3.577 124.163 120.570 0.027 0.000 2.328 88 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 88 I C -0.224 175.897 176.117 0.007 0.000 1.012 88 I CA -0.351 60.957 61.300 0.013 0.000 1.195 88 I CB 1.541 39.538 38.000 -0.005 0.000 1.350 88 I HN 0.473 nan 8.210 nan 0.000 0.464 89 E N 5.224 125.430 120.200 0.010 0.000 2.275 89 E HA 0.291 4.641 4.350 -0.000 0.000 0.270 89 E C -0.639 175.964 176.600 0.006 0.000 0.882 89 E CA -0.720 55.684 56.400 0.006 0.000 0.758 89 E CB 1.799 31.504 29.700 0.007 0.000 1.195 89 E HN 0.605 nan 8.360 nan 0.000 0.419 90 N N 1.711 120.414 118.700 0.004 0.000 2.710 90 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 90 N C 0.394 175.907 175.510 0.006 0.000 1.059 90 N CA 0.541 53.593 53.050 0.004 0.000 0.720 90 N CB -0.675 37.814 38.487 0.005 0.000 0.983 90 N HN 0.900 nan 8.380 nan 0.000 0.544 91 G N -0.685 108.118 108.800 0.005 0.000 2.171 91 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.238 91 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.238 91 G C -0.430 174.476 174.900 0.009 0.000 1.039 91 G CA 0.488 45.592 45.100 0.007 0.000 0.759 91 G HN 0.573 nan 8.290 nan 0.000 0.501 92 E N -1.519 118.688 120.200 0.011 0.000 2.390 92 E HA 0.598 4.948 4.350 -0.000 0.000 0.277 92 E C -0.905 175.708 176.600 0.022 0.000 0.939 92 E CA -1.002 55.408 56.400 0.016 0.000 0.769 92 E CB 2.849 32.560 29.700 0.018 0.000 1.251 92 E HN 0.146 nan 8.360 nan 0.000 0.450 93 V N 2.029 121.961 119.914 0.030 0.000 2.628 93 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 93 V C -0.256 175.885 176.094 0.079 0.000 1.045 93 V CA -0.440 61.890 62.300 0.050 0.000 0.905 93 V CB 1.721 33.562 31.823 0.029 0.000 0.997 93 V HN 0.700 nan 8.190 nan 0.000 0.436 94 K N 2.275 122.747 120.400 0.119 0.000 2.617 94 K HA 0.677 4.997 4.320 -0.000 0.000 0.293 94 K C -2.269 174.410 176.600 0.132 0.000 1.034 94 K CA -0.792 55.563 56.287 0.113 0.000 0.884 94 K CB 2.148 34.682 32.500 0.057 0.000 1.541 94 K HN 0.245 nan 8.250 nan 0.000 0.409 95 V N 2.663 122.606 119.914 0.048 0.000 2.370 95 V HA 0.106 4.226 4.120 -0.000 0.000 0.279 95 V C 1.113 177.164 176.094 -0.072 0.000 1.029 95 V CA -0.500 61.750 62.300 -0.082 0.000 0.870 95 V CB 1.290 33.025 31.823 -0.147 0.000 0.984 95 V HN 0.695 nan 8.190 nan 0.000 0.451 96 V N 3.625 123.487 119.914 -0.087 0.000 2.407 96 V HA 0.042 4.162 4.120 -0.000 0.000 0.245 96 V C 0.675 176.725 176.094 -0.074 0.000 1.041 96 V CA 1.361 63.626 62.300 -0.060 0.000 1.040 96 V CB -0.755 31.038 31.823 -0.049 0.000 0.671 96 V HN 1.052 nan 8.190 nan 0.000 0.455 97 E N -1.418 118.713 120.200 -0.114 0.000 2.389 97 E HA 0.571 4.921 4.350 -0.000 0.000 0.281 97 E C -0.966 175.547 176.600 -0.145 0.000 1.072 97 E CA -0.414 55.924 56.400 -0.104 0.000 0.845 97 E CB 1.685 31.343 29.700 -0.072 0.000 1.239 97 E HN -0.009 nan 8.360 nan 0.000 0.434 98 S N 0.463 116.094 115.700 -0.116 0.000 2.776 98 S HA 0.597 5.067 4.470 -0.000 0.000 0.292 98 S C -0.683 173.874 174.600 -0.071 0.000 1.187 98 S CA -0.194 57.934 58.200 -0.120 0.000 0.834 98 S CB 1.315 64.430 63.200 -0.142 0.000 1.199 98 S HN 1.072 nan 8.310 nan 0.000 0.514 99 V N 1.243 121.123 119.914 -0.057 0.000 2.999 99 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 99 V C 0.276 176.354 176.094 -0.028 0.000 1.084 99 V CA -0.173 62.107 62.300 -0.034 0.000 1.155 99 V CB -0.124 31.685 31.823 -0.023 0.000 0.975 99 V HN 0.960 nan 8.190 nan 0.000 0.490 100 E N 2.570 122.758 120.200 -0.020 0.000 2.415 100 E HA 0.450 4.800 4.350 -0.000 0.000 0.263 100 E C 0.925 177.518 176.600 -0.012 0.000 0.995 100 E CA 0.037 56.427 56.400 -0.016 0.000 0.915 100 E CB 0.383 30.076 29.700 -0.012 0.000 0.951 100 E HN 1.723 nan 8.360 nan 0.000 0.449 101 G N 3.143 111.936 108.800 -0.011 0.000 2.278 101 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.210 101 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.210 101 G C -0.340 174.555 174.900 -0.008 0.000 1.000 101 G CA -0.030 45.066 45.100 -0.007 0.000 0.635 101 G HN 0.632 nan 8.290 nan 0.000 0.495 102 D N 1.460 121.851 120.400 -0.014 0.000 2.325 102 D HA 0.499 5.139 4.640 -0.000 0.000 0.251 102 D C 1.750 178.039 176.300 -0.018 0.000 1.196 102 D CA 0.761 54.751 54.000 -0.017 0.000 0.866 102 D CB 1.398 42.178 40.800 -0.032 0.000 1.101 102 D HN 0.337 nan 8.370 nan 0.000 0.476 103 T N -1.807 112.741 114.554 -0.009 0.000 3.057 103 T HA -0.079 4.270 4.350 -0.000 0.000 0.254 103 T C 2.216 176.913 174.700 -0.006 0.000 1.094 103 T CA 0.085 62.181 62.100 -0.007 0.000 1.088 103 T CB -0.598 68.270 68.868 -0.000 0.000 0.934 103 T HN 0.612 nan 8.240 nan 0.000 0.497 104 c N 2.547 121.144 118.600 -0.004 0.000 2.397 104 c HA -0.072 4.498 4.570 -0.000 0.000 0.286 104 c C 2.611 176.696 174.090 -0.009 0.000 1.308 104 c CA 0.172 56.503 56.329 0.004 0.000 1.805 104 c CB -2.267 40.249 42.510 0.010 0.000 1.952 104 c HN 0.558 nan 8.230 nan 0.000 0.518 105 V N -0.069 119.828 119.914 -0.029 0.000 2.759 105 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 105 V C 1.748 177.832 176.094 -0.016 0.000 1.080 105 V CA 2.347 64.625 62.300 -0.036 0.000 1.101 105 V CB -1.273 30.523 31.823 -0.045 0.000 0.698 105 V HN 0.735 nan 8.190 nan 0.000 0.477 106 N N 0.779 119.475 118.700 -0.007 0.000 2.236 106 N HA 0.467 5.207 4.740 -0.000 0.000 0.196 106 N C 0.724 176.238 175.510 0.007 0.000 1.114 106 N CA 0.336 53.385 53.050 -0.001 0.000 0.859 106 N CB 0.315 38.801 38.487 -0.001 0.000 0.982 106 N HN 0.620 nan 8.380 nan 0.000 0.493 107 A N 2.556 125.384 122.820 0.013 0.000 2.425 107 A HA 0.248 4.568 4.320 -0.000 0.000 0.249 107 A C -1.971 175.627 177.584 0.024 0.000 1.084 107 A CA -0.977 51.073 52.037 0.022 0.000 0.781 107 A CB -0.046 18.974 19.000 0.033 0.000 1.019 107 A HN 0.055 nan 8.150 nan 0.000 0.490 108 P HA 0.214 nan 4.420 nan 0.000 0.271 108 P C -2.709 174.609 177.300 0.029 0.000 1.218 108 P CA -1.156 61.958 63.100 0.023 0.000 0.780 108 P CB 0.021 31.732 31.700 0.019 0.000 0.901 109 P HA 0.059 nan 4.420 nan 0.000 0.262 109 P C 0.387 177.705 177.300 0.029 0.000 1.199 109 P CA 0.271 63.391 63.100 0.033 0.000 0.763 109 P CB 0.183 31.899 31.700 0.027 0.000 0.790 110 I N 0.031 120.621 120.570 0.033 0.000 2.764 110 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 110 I C 0.414 176.543 176.117 0.020 0.000 1.045 110 I CA -0.317 60.999 61.300 0.026 0.000 1.340 110 I CB 0.806 38.822 38.000 0.026 0.000 1.436 110 I HN 0.178 nan 8.210 nan 0.000 0.567 111 S N 1.412 117.123 115.700 0.017 0.000 4.585 111 S HA 0.205 4.675 4.470 -0.000 0.000 0.155 111 S C -0.165 174.444 174.600 0.015 0.000 0.954 111 S CA -0.344 57.865 58.200 0.015 0.000 1.213 111 S CB -0.109 63.100 63.200 0.016 0.000 1.901 111 S HN 0.592 nan 8.310 nan 0.000 0.805 112 K N 3.655 124.065 120.400 0.017 0.000 2.559 112 K HA 0.108 4.428 4.320 -0.000 0.000 0.279 112 K C -2.512 174.098 176.600 0.017 0.000 0.967 112 K CA -0.711 55.587 56.287 0.019 0.000 1.000 112 K CB -0.366 32.147 32.500 0.021 0.000 0.890 112 K HN 0.241 nan 8.250 nan 0.000 0.501 113 P HA -0.048 nan 4.420 nan 0.000 0.271 113 P C 0.737 178.046 177.300 0.016 0.000 1.238 113 P CA 0.541 63.650 63.100 0.016 0.000 0.794 113 P CB 0.564 32.276 31.700 0.020 0.000 0.959 114 G N -0.638 108.170 108.800 0.013 0.000 2.417 114 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.233 114 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.233 114 G C 0.394 175.302 174.900 0.012 0.000 1.103 114 G CA 0.158 45.266 45.100 0.014 0.000 0.647 114 G HN 0.626 nan 8.290 nan 0.000 0.512 115 Q N 0.836 120.644 119.800 0.013 0.000 2.535 115 Q HA 0.526 4.866 4.340 -0.000 0.000 0.228 115 Q C 0.464 176.470 176.000 0.011 0.000 1.062 115 Q CA 0.904 56.716 55.803 0.014 0.000 0.967 115 Q CB 0.526 29.273 28.738 0.016 0.000 1.273 115 Q HN 0.769 nan 8.270 nan 0.000 0.554 116 K N -1.054 119.357 120.400 0.017 0.000 2.703 116 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 116 K C -1.821 174.804 176.600 0.041 0.000 1.014 116 K CA -0.663 55.635 56.287 0.018 0.000 0.858 116 K CB 0.573 33.080 32.500 0.011 0.000 1.467 116 K HN 0.478 nan 8.250 nan 0.000 0.383 117 I N 1.597 122.207 120.570 0.066 0.000 2.465 117 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 117 I C -0.837 175.362 176.117 0.136 0.000 1.014 117 I CA -0.839 60.524 61.300 0.105 0.000 1.093 117 I CB 2.469 40.562 38.000 0.155 0.000 1.267 117 I HN 0.636 nan 8.210 nan 0.000 0.431 118 T N 4.366 118.985 114.554 0.107 0.000 2.841 118 T HA 0.302 4.652 4.350 -0.000 0.000 0.283 118 T C -0.735 174.019 174.700 0.091 0.000 1.000 118 T CA -0.337 61.828 62.100 0.109 0.000 0.977 118 T CB 1.121 70.031 68.868 0.070 0.000 0.979 118 T HN 0.524 nan 8.240 nan 0.000 0.446 119 c N 3.833 122.494 118.600 0.102 0.000 2.170 119 c HA 0.347 4.917 4.570 -0.000 0.000 0.339 119 c C 1.914 176.033 174.090 0.047 0.000 1.056 119 c CA -0.892 55.469 56.329 0.053 0.000 1.535 119 c CB -0.812 41.713 42.510 0.025 0.000 1.785 119 c HN 1.037 nan 8.230 nan 0.000 0.440 120 K N 1.380 121.801 120.400 0.036 0.000 2.360 120 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 120 K C 1.584 178.197 176.600 0.022 0.000 1.046 120 K CA 1.417 57.722 56.287 0.030 0.000 0.945 120 K CB 0.272 32.786 32.500 0.024 0.000 0.750 120 K HN 0.600 nan 8.250 nan 0.000 0.464 121 E N 0.317 120.526 120.200 0.016 0.000 2.086 121 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 121 E C 1.458 178.065 176.600 0.012 0.000 0.975 121 E CA 0.881 57.287 56.400 0.010 0.000 0.813 121 E CB -0.244 29.457 29.700 0.001 0.000 0.768 121 E HN 0.292 nan 8.360 nan 0.000 0.457 122 N N 0.584 119.292 118.700 0.014 0.000 2.424 122 N HA -0.062 4.678 4.740 -0.000 0.000 0.178 122 N C -0.385 175.147 175.510 0.037 0.000 1.060 122 N CA 0.309 53.370 53.050 0.018 0.000 0.901 122 N CB 0.207 38.698 38.487 0.006 0.000 0.979 122 N HN -0.197 nan 8.380 nan 0.000 0.451 123 K N -0.269 120.158 120.400 0.045 0.000 3.200 123 K HA -0.117 4.203 4.320 -0.000 0.000 0.272 123 K C -0.967 175.682 176.600 0.082 0.000 1.150 123 K CA 0.979 57.298 56.287 0.054 0.000 0.801 123 K CB -2.252 30.272 32.500 0.040 0.000 1.269 123 K HN 0.547 nan 8.250 nan 0.000 0.500 124 T N -2.447 112.180 114.554 0.122 0.000 2.864 124 T HA 0.855 5.205 4.350 -0.000 0.000 0.289 124 T C -0.594 174.271 174.700 0.275 0.000 1.082 124 T CA -0.161 62.065 62.100 0.210 0.000 1.009 124 T CB 2.945 71.990 68.868 0.294 0.000 1.234 124 T HN 0.368 nan 8.240 nan 0.000 0.526 125 E N -0.666 119.728 120.200 0.323 0.000 2.382 125 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 125 E C -1.999 174.422 176.600 -0.299 0.000 1.161 125 E CA -1.478 55.032 56.400 0.184 0.000 0.905 125 E CB 0.669 30.423 29.700 0.090 0.000 1.268 125 E HN 1.050 nan 8.360 nan 0.000 0.426 126 A N 1.624 124.244 122.820 -0.333 0.000 2.330 126 A HA 0.699 5.019 4.320 -0.000 0.000 0.313 126 A C -1.074 176.416 177.584 -0.158 0.000 1.124 126 A CA -0.693 51.076 52.037 -0.447 0.000 0.774 126 A CB 1.538 20.202 19.000 -0.559 0.000 1.198 126 A HN 0.508 nan 8.150 nan 0.000 0.465 127 K N 3.219 123.545 120.400 -0.124 0.000 2.397 127 K HA 0.658 4.978 4.320 -0.000 0.000 0.253 127 K C -1.516 175.056 176.600 -0.046 0.000 0.932 127 K CA -0.547 55.706 56.287 -0.057 0.000 0.795 127 K CB 1.212 33.688 32.500 -0.040 0.000 1.159 127 K HN 0.693 nan 8.250 nan 0.000 0.424 128 I N 5.482 126.037 120.570 -0.024 0.000 2.315 128 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 128 I C -0.035 176.080 176.117 -0.005 0.000 1.006 128 I CA -0.817 60.475 61.300 -0.015 0.000 1.265 128 I CB 1.358 39.355 38.000 -0.006 0.000 1.387 128 I HN 0.385 nan 8.210 nan 0.000 0.475 129 V N 5.182 125.094 119.914 -0.003 0.000 3.141 129 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 129 V C -0.778 175.322 176.094 0.009 0.000 1.157 129 V CA -0.960 61.342 62.300 0.004 0.000 1.041 129 V CB 2.244 34.068 31.823 0.001 0.000 1.071 129 V HN 0.505 nan 8.190 nan 0.000 0.441 130 L N 1.332 122.564 121.223 0.015 0.000 2.322 130 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 130 L C -0.978 175.904 176.870 0.020 0.000 1.036 130 L CA -0.412 54.441 54.840 0.022 0.000 0.807 130 L CB 1.582 43.659 42.059 0.031 0.000 1.226 130 L HN 0.664 nan 8.230 nan 0.000 0.433 131 D N 1.153 121.566 120.400 0.022 0.000 2.344 131 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 131 D C 0.020 176.338 176.300 0.030 0.000 1.064 131 D CA -0.374 53.638 54.000 0.019 0.000 0.829 131 D CB 1.311 42.118 40.800 0.011 0.000 1.129 131 D HN 0.398 nan 8.370 nan 0.000 0.506 132 N N 1.475 120.194 118.700 0.032 0.000 2.484 132 N HA 0.044 4.784 4.740 -0.000 0.000 0.245 132 N C 0.785 176.319 175.510 0.039 0.000 1.184 132 N CA -0.081 52.998 53.050 0.048 0.000 0.884 132 N CB 0.441 38.954 38.487 0.043 0.000 1.182 132 N HN 0.211 nan 8.380 nan 0.000 0.493 133 K N 0.172 120.584 120.400 0.020 0.000 2.076 133 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 133 K C 1.172 177.756 176.600 -0.026 0.000 1.051 133 K CA 0.604 56.889 56.287 -0.003 0.000 0.949 133 K CB 0.086 32.579 32.500 -0.013 0.000 0.726 133 K HN 0.115 nan 8.250 nan 0.000 0.443 134 I N 0.827 121.377 120.570 -0.034 0.000 2.054 134 I HA -0.192 3.978 4.170 -0.000 0.000 0.231 134 I C 1.129 177.134 176.117 -0.188 0.000 1.052 134 I CA 1.546 62.766 61.300 -0.133 0.000 1.320 134 I CB -0.885 37.054 38.000 -0.102 0.000 1.063 134 I HN -0.025 nan 8.210 nan 0.000 0.393 135 F N 2.412 122.389 119.950 0.046 0.000 2.318 135 F HA 0.338 4.865 4.527 -0.000 0.000 0.356 135 F C -2.065 173.820 175.800 0.141 0.000 1.109 135 F CA -1.982 56.074 58.000 0.093 0.000 1.234 135 F CB 0.312 39.358 39.000 0.077 0.000 1.545 135 F HN -0.031 nan 8.300 nan 0.000 0.534 136 P HA 0.206 nan 4.420 nan 0.000 0.274 136 P C 0.567 177.948 177.300 0.135 0.000 1.231 136 P CA 0.233 63.431 63.100 0.163 0.000 0.790 136 P CB 0.941 32.690 31.700 0.082 0.000 0.951 137 G N -0.002 108.796 108.800 -0.004 0.000 2.176 137 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 137 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 137 G C -0.603 173.995 174.900 -0.503 0.000 1.024 137 G CA -0.102 44.864 45.100 -0.223 0.000 0.755 137 G HN 0.472 nan 8.290 nan 0.000 0.507 138 Y N -1.147 119.205 120.300 0.086 0.000 2.544 138 Y HA 0.632 5.182 4.550 -0.000 0.000 0.342 138 Y C 0.292 176.227 175.900 0.057 0.000 1.062 138 Y CA -0.937 57.199 58.100 0.061 0.000 1.023 138 Y CB 1.850 40.319 38.460 0.015 0.000 1.308 138 Y HN 0.490 nan 8.280 nan 0.000 0.457 139 I N 0.603 121.320 120.570 0.244 0.000 2.722 139 I HA 0.651 4.821 4.170 -0.000 0.000 0.295 139 I C -1.930 174.301 176.117 0.190 0.000 1.161 139 I CA -0.988 60.418 61.300 0.177 0.000 1.032 139 I CB 2.105 40.190 38.000 0.141 0.000 1.244 139 I HN 0.433 nan 8.210 nan 0.000 0.421 140 L N 5.918 127.259 121.223 0.197 0.000 2.343 140 L HA 0.694 5.034 4.340 -0.000 0.000 0.275 140 L C -0.493 176.617 176.870 0.399 0.000 1.056 140 L CA -0.884 54.137 54.840 0.302 0.000 0.804 140 L CB 1.815 44.029 42.059 0.258 0.000 1.203 140 L HN 0.685 nan 8.230 nan 0.000 0.440 141 I N -0.515 120.289 120.570 0.391 0.000 2.686 141 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 141 I C -0.859 175.208 176.117 -0.083 0.000 1.114 141 I CA -0.747 60.644 61.300 0.152 0.000 1.038 141 I CB 1.962 40.029 38.000 0.112 0.000 1.238 141 I HN 0.412 nan 8.210 nan 0.000 0.420 142 K N 4.346 124.428 120.400 -0.529 0.000 2.339 142 K HA 0.909 5.229 4.320 -0.000 0.000 0.264 142 K C -1.136 175.285 176.600 -0.298 0.000 0.986 142 K CA -0.370 55.440 56.287 -0.794 0.000 0.866 142 K CB 1.283 32.942 32.500 -1.402 0.000 1.103 142 K HN 1.035 nan 8.250 nan 0.000 0.441 143 A N 2.616 125.396 122.820 -0.067 0.000 2.599 143 A HA 0.266 4.586 4.320 -0.000 0.000 0.290 143 A C -1.869 175.801 177.584 0.142 0.000 1.101 143 A CA -0.782 51.275 52.037 0.033 0.000 0.674 143 A CB 1.005 20.027 19.000 0.037 0.000 1.277 143 A HN 0.826 nan 8.150 nan 0.000 0.419 144 H N 1.792 120.874 119.070 0.020 0.000 2.872 144 H HA 0.473 5.029 4.556 -0.000 0.000 0.273 144 H C -0.644 174.680 175.328 -0.006 0.000 1.205 144 H CA -0.289 55.777 56.048 0.029 0.000 1.342 144 H CB 0.515 30.274 29.762 -0.004 0.000 1.469 144 H HN 0.610 nan 8.280 nan 0.000 0.487 145 M N 6.017 125.493 119.600 -0.206 0.000 2.219 145 M HA 0.146 4.626 4.480 -0.000 0.000 0.353 145 M C -0.594 175.561 176.300 -0.241 0.000 1.304 145 M CA 0.336 55.462 55.300 -0.289 0.000 1.115 145 M CB -0.161 32.070 32.600 -0.616 0.000 1.664 145 M HN 0.856 nan 8.290 nan 0.000 0.459 146 N N 1.674 120.304 118.700 -0.118 0.000 2.934 146 N HA 0.343 5.083 4.740 -0.000 0.000 0.253 146 N C -0.710 174.765 175.510 -0.058 0.000 1.466 146 N CA -0.985 52.034 53.050 -0.053 0.000 0.858 146 N CB 0.730 39.259 38.487 0.070 0.000 1.459 146 N HN 0.482 nan 8.380 nan 0.000 0.532 147 D N 0.184 120.562 120.400 -0.037 0.000 2.144 147 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 147 D C 1.394 177.675 176.300 -0.033 0.000 0.984 147 D CA 1.453 55.430 54.000 -0.039 0.000 0.834 147 D CB 0.116 40.900 40.800 -0.026 0.000 0.955 147 D HN 0.538 nan 8.370 nan 0.000 0.465 148 K N 0.365 120.753 120.400 -0.020 0.000 2.031 148 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 148 K C 2.174 178.759 176.600 -0.025 0.000 1.049 148 K CA 0.429 56.705 56.287 -0.018 0.000 0.939 148 K CB -0.128 32.367 32.500 -0.009 0.000 0.717 148 K HN -0.052 nan 8.250 nan 0.000 0.438 149 L N 1.533 122.740 121.223 -0.026 0.000 2.017 149 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 149 L C 2.101 178.936 176.870 -0.059 0.000 1.073 149 L CA 1.466 56.284 54.840 -0.036 0.000 0.745 149 L CB -0.809 41.230 42.059 -0.033 0.000 0.894 149 L HN 0.322 nan 8.230 nan 0.000 0.432 150 L N -0.990 120.184 121.223 -0.082 0.000 2.129 150 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 150 L C 2.337 179.165 176.870 -0.070 0.000 1.087 150 L CA 2.242 57.022 54.840 -0.100 0.000 0.757 150 L CB -0.619 41.371 42.059 -0.116 0.000 0.896 150 L HN 0.487 nan 8.230 nan 0.000 0.434 151 M N -0.701 118.868 119.600 -0.050 0.000 2.236 151 M HA 0.105 4.585 4.480 -0.000 0.000 0.266 151 M C 2.167 178.451 176.300 -0.028 0.000 1.070 151 M CA 1.728 57.007 55.300 -0.035 0.000 1.137 151 M CB -0.683 31.901 32.600 -0.027 0.000 1.378 151 M HN 0.257 nan 8.290 nan 0.000 0.426 152 A N 0.199 123.002 122.820 -0.028 0.000 1.933 152 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 152 A C 2.204 179.777 177.584 -0.020 0.000 1.175 152 A CA 1.792 53.816 52.037 -0.021 0.000 0.628 152 A CB -1.049 17.939 19.000 -0.020 0.000 0.814 152 A HN 0.577 nan 8.150 nan 0.000 0.444 153 I N -0.280 120.274 120.570 -0.028 0.000 2.202 153 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 153 I C 2.305 178.414 176.117 -0.014 0.000 1.091 153 I CA 1.620 62.907 61.300 -0.023 0.000 1.368 153 I CB -0.485 37.490 38.000 -0.041 0.000 1.058 153 I HN 0.435 nan 8.210 nan 0.000 0.410 154 E N 0.638 120.823 120.200 -0.024 0.000 2.338 154 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 154 E C 1.455 178.067 176.600 0.019 0.000 1.007 154 E CA 0.605 57.002 56.400 -0.004 0.000 0.849 154 E CB 0.065 29.752 29.700 -0.021 0.000 0.774 154 E HN 0.322 nan 8.360 nan 0.000 0.506 155 K N 0.417 120.819 120.400 0.003 0.000 2.374 155 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 155 K C 0.381 176.975 176.600 -0.011 0.000 1.023 155 K CA 0.218 56.505 56.287 0.000 0.000 1.103 155 K CB 0.366 32.862 32.500 -0.007 0.000 0.848 155 K HN -0.057 nan 8.250 nan 0.000 0.528 156 T N 3.098 117.647 114.554 -0.009 0.000 2.870 156 T HA 0.079 4.429 4.350 -0.000 0.000 0.300 156 T C -1.749 172.925 174.700 -0.044 0.000 0.989 156 T CA -1.147 60.940 62.100 -0.022 0.000 1.139 156 T CB 1.182 70.048 68.868 -0.005 0.000 0.920 156 T HN -0.084 nan 8.240 nan 0.000 0.537 157 P HA -0.248 nan 4.420 nan 0.000 0.235 157 P C 0.815 177.960 177.300 -0.259 0.000 0.775 157 P CA 1.490 64.430 63.100 -0.266 0.000 1.099 157 P CB 0.004 31.463 31.700 -0.403 0.000 0.733 158 H N -1.898 117.187 119.070 0.026 0.000 2.660 158 H HA 0.312 4.868 4.556 -0.000 0.000 0.310 158 H C -0.249 175.104 175.328 0.043 0.000 1.080 158 H CA -0.005 56.058 56.048 0.026 0.000 1.145 158 H CB -0.795 28.977 29.762 0.016 0.000 1.432 158 H HN -0.032 nan 8.280 nan 0.000 0.542 159 V N 1.715 121.700 119.914 0.118 0.000 2.448 159 V HA 0.110 4.230 4.120 -0.000 0.000 0.295 159 V C -0.515 175.683 176.094 0.174 0.000 1.025 159 V CA -0.860 61.513 62.300 0.121 0.000 0.859 159 V CB 1.972 33.838 31.823 0.072 0.000 0.988 159 V HN 0.147 nan 8.190 nan 0.000 0.431 160 F N 8.085 128.037 119.950 0.004 0.000 2.319 160 F HA 0.679 5.206 4.527 -0.000 0.000 0.356 160 F C 0.533 176.336 175.800 0.006 0.000 1.100 160 F CA -1.488 56.512 58.000 -0.001 0.000 1.220 160 F CB -0.304 38.691 39.000 -0.010 0.000 1.506 160 F HN 0.773 nan 8.300 nan 0.000 0.512 161 R N 2.140 122.514 120.500 -0.209 0.000 3.360 161 R HA -0.210 4.130 4.340 -0.000 0.000 0.648 161 R C -3.183 173.004 176.300 -0.189 0.000 0.241 161 R CA 0.042 55.978 56.100 -0.273 0.000 1.988 161 R CB -2.377 27.648 30.300 -0.459 0.000 0.834 161 R HN 0.371 nan 8.270 nan 0.000 0.634 162 P HA 0.312 nan 4.420 nan 0.000 0.290 162 P C -0.819 176.461 177.300 -0.034 0.000 1.283 162 P CA -0.982 62.091 63.100 -0.044 0.000 0.869 162 P CB 1.335 33.003 31.700 -0.053 0.000 1.100 163 V N 3.334 123.284 119.914 0.059 0.000 2.493 163 V HA 0.131 4.251 4.120 -0.000 0.000 0.292 163 V C 0.621 176.736 176.094 0.035 0.000 1.016 163 V CA 1.082 63.419 62.300 0.062 0.000 1.097 163 V CB -1.169 30.709 31.823 0.092 0.000 0.947 163 V HN 0.538 nan 8.190 nan 0.000 0.479 164 M N 4.749 124.352 119.600 0.005 0.000 2.531 164 M HA 0.824 5.304 4.480 -0.000 0.000 0.286 164 M C -1.799 174.504 176.300 0.005 0.000 1.232 164 M CA -0.836 54.466 55.300 0.004 0.000 0.877 164 M CB 2.466 35.048 32.600 -0.030 0.000 1.726 164 M HN 0.143 nan 8.290 nan 0.000 0.463 165 V N 1.717 121.638 119.914 0.011 0.000 2.487 165 V HA 0.699 4.818 4.120 -0.000 0.000 0.298 165 V C 0.864 176.961 176.094 0.005 0.000 1.028 165 V CA 0.431 62.737 62.300 0.010 0.000 0.860 165 V CB 1.079 32.910 31.823 0.014 0.000 0.991 165 V HN 1.246 nan 8.190 nan 0.000 0.427 166 G N 3.409 112.211 108.800 0.003 0.000 2.160 166 G HA2 0.051 4.011 3.960 -0.000 0.000 0.251 166 G HA3 0.051 4.011 3.960 -0.000 0.000 0.251 166 G C 1.170 176.066 174.900 -0.006 0.000 1.008 166 G CA 0.715 45.815 45.100 0.001 0.000 0.724 166 G HN 2.301 nan 8.290 nan 0.000 0.514 167 G N -1.510 107.282 108.800 -0.013 0.000 2.225 167 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 167 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 167 G C 0.404 175.285 174.900 -0.033 0.000 0.988 167 G CA 1.043 46.128 45.100 -0.025 0.000 0.625 167 G HN 1.134 nan 8.290 nan 0.000 0.527 168 K N 1.354 121.742 120.400 -0.020 0.000 2.211 168 K HA 0.497 4.817 4.320 -0.000 0.000 0.275 168 K C -2.679 173.918 176.600 -0.005 0.000 1.024 168 K CA -2.210 54.066 56.287 -0.019 0.000 0.887 168 K CB 1.702 34.202 32.500 -0.001 0.000 1.084 168 K HN 0.058 nan 8.250 nan 0.000 0.463 169 P HA -0.013 nan 4.420 nan 0.000 0.266 169 P C -0.480 176.921 177.300 0.167 0.000 1.195 169 P CA -0.192 62.921 63.100 0.021 0.000 0.768 169 P CB 0.497 32.101 31.700 -0.160 0.000 0.838 170 V N 5.442 125.466 119.914 0.183 0.000 2.385 170 V HA 0.251 4.371 4.120 -0.000 0.000 0.269 170 V C -2.063 174.116 176.094 0.140 0.000 1.043 170 V CA -1.951 60.432 62.300 0.138 0.000 0.906 170 V CB 0.698 32.555 31.823 0.058 0.000 0.995 170 V HN 0.511 nan 8.190 nan 0.000 0.467 171 P HA 0.252 nan 4.420 nan 0.000 0.276 171 P C -0.756 176.446 177.300 -0.165 0.000 1.243 171 P CA -0.266 62.667 63.100 -0.278 0.000 0.768 171 P CB 0.526 32.098 31.700 -0.213 0.000 0.856 172 L N 2.682 123.803 121.223 -0.171 0.000 2.399 172 L HA 0.442 4.782 4.340 -0.000 0.000 0.265 172 L C 0.729 177.571 176.870 -0.046 0.000 1.089 172 L CA -0.838 53.950 54.840 -0.086 0.000 0.802 172 L CB 0.569 42.580 42.059 -0.080 0.000 1.180 172 L HN 0.327 nan 8.230 nan 0.000 0.454 173 K N 0.848 121.212 120.400 -0.059 0.000 2.258 173 K HA 0.084 4.404 4.320 -0.000 0.000 0.284 173 K C 0.881 177.460 176.600 -0.035 0.000 1.051 173 K CA -0.030 56.239 56.287 -0.030 0.000 0.923 173 K CB 0.849 33.324 32.500 -0.042 0.000 1.046 173 K HN 0.513 nan 8.250 nan 0.000 0.474 174 E N 3.343 123.583 120.200 0.065 0.000 2.095 174 E HA -0.328 4.022 4.350 -0.000 0.000 0.212 174 E C 1.134 177.704 176.600 -0.050 0.000 1.044 174 E CA 2.455 58.911 56.400 0.094 0.000 0.857 174 E CB -0.099 29.690 29.700 0.148 0.000 0.764 174 E HN 0.813 nan 8.360 nan 0.000 0.462 175 E N -0.683 119.496 120.200 -0.035 0.000 2.077 175 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 175 E C 1.909 178.449 176.600 -0.099 0.000 0.989 175 E CA 1.297 57.665 56.400 -0.054 0.000 0.800 175 E CB -0.107 29.574 29.700 -0.031 0.000 0.746 175 E HN 0.188 nan 8.360 nan 0.000 0.452 176 E N -0.210 119.924 120.200 -0.111 0.000 2.150 176 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 176 E C 1.885 178.359 176.600 -0.210 0.000 0.985 176 E CA 0.606 56.926 56.400 -0.133 0.000 0.814 176 E CB 0.078 29.709 29.700 -0.115 0.000 0.752 176 E HN 0.115 nan 8.360 nan 0.000 0.466 177 V N 0.969 120.687 119.914 -0.326 0.000 2.407 177 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 177 V C 2.324 178.160 176.094 -0.429 0.000 1.041 177 V CA 1.902 63.898 62.300 -0.508 0.000 1.040 177 V CB -0.570 30.646 31.823 -1.013 0.000 0.671 177 V HN 0.431 nan 8.190 nan 0.000 0.455 178 Q N -0.217 119.384 119.800 -0.332 0.000 2.297 178 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 178 Q C 1.829 177.749 176.000 -0.132 0.000 0.962 178 Q CA 1.597 57.276 55.803 -0.206 0.000 0.879 178 Q CB -0.361 28.307 28.738 -0.116 0.000 0.947 178 Q HN 0.526 nan 8.270 nan 0.000 0.462 179 N N 1.412 120.038 118.700 -0.123 0.000 2.109 179 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 179 N C 1.978 177.450 175.510 -0.063 0.000 1.034 179 N CA 1.614 54.618 53.050 -0.076 0.000 0.846 179 N CB -0.146 38.302 38.487 -0.065 0.000 1.010 179 N HN 0.561 nan 8.380 nan 0.000 0.425 180 I N -0.928 119.594 120.570 -0.080 0.000 2.493 180 I HA -0.060 4.110 4.170 -0.000 0.000 0.254 180 I C 1.906 178.013 176.117 -0.017 0.000 1.160 180 I CA 1.175 62.461 61.300 -0.023 0.000 1.445 180 I CB -0.440 37.544 38.000 -0.027 0.000 1.086 180 I HN -0.020 nan 8.210 nan 0.000 0.433 181 L N 0.696 121.867 121.223 -0.087 0.000 2.179 181 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 181 L C 2.040 178.889 176.870 -0.034 0.000 1.096 181 L CA 1.300 56.098 54.840 -0.071 0.000 0.779 181 L CB -0.563 41.411 42.059 -0.142 0.000 0.922 181 L HN 0.452 nan 8.230 nan 0.000 0.443 182 N N -0.890 117.785 118.700 -0.041 0.000 2.362 182 N HA -0.103 4.636 4.740 -0.000 0.000 0.204 182 N C 1.474 176.978 175.510 -0.011 0.000 1.166 182 N CA -0.108 52.928 53.050 -0.023 0.000 0.831 182 N CB 0.348 38.819 38.487 -0.027 0.000 1.008 182 N HN 0.268 nan 8.380 nan 0.000 0.472 183 Q N 0.155 119.953 119.800 -0.003 0.000 2.580 183 Q HA 0.091 4.430 4.340 -0.000 0.000 0.239 183 Q C 1.997 178.002 176.000 0.007 0.000 0.873 183 Q CA 0.224 56.028 55.803 0.002 0.000 0.951 183 Q CB 0.204 28.946 28.738 0.007 0.000 1.172 183 Q HN 0.550 nan 8.270 nan 0.000 0.616 184 I N -1.294 119.289 120.570 0.022 0.000 2.567 184 I HA 0.012 4.182 4.170 -0.000 0.000 0.257 184 I C 1.003 177.129 176.117 0.015 0.000 1.184 184 I CA 0.977 62.291 61.300 0.024 0.000 1.451 184 I CB -0.011 38.025 38.000 0.060 0.000 1.089 184 I HN -0.152 nan 8.210 nan 0.000 0.441 185 K N 0.745 121.152 120.400 0.012 0.000 2.328 185 K HA 0.363 4.683 4.320 -0.000 0.000 0.246 185 K C 0.109 176.711 176.600 0.003 0.000 0.955 185 K CA -0.696 55.596 56.287 0.009 0.000 0.817 185 K CB 1.771 34.278 32.500 0.011 0.000 1.208 185 K HN -0.025 nan 8.250 nan 0.000 0.432 186 R N -0.545 119.957 120.500 0.003 0.000 3.902 186 R HA -0.161 4.179 4.340 -0.000 0.000 0.445 186 R C 0.232 176.531 176.300 -0.002 0.000 0.709 186 R CA 1.575 57.675 56.100 0.001 0.000 1.607 186 R CB -2.224 28.075 30.300 -0.001 0.000 2.233 186 R HN 0.860 nan 8.270 nan 0.000 0.430 187 G N 0.167 108.966 108.800 -0.002 0.000 2.398 187 G HA2 0.375 4.335 3.960 -0.000 0.000 0.246 187 G HA3 0.375 4.335 3.960 -0.000 0.000 0.246 187 G C -0.160 174.737 174.900 -0.005 0.000 1.289 187 G CA -0.074 45.023 45.100 -0.005 0.000 0.869 187 G HN 0.090 nan 8.290 nan 0.000 0.543 188 V N 2.783 122.693 119.914 -0.006 0.000 2.479 188 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 188 V C 0.501 176.590 176.094 -0.008 0.000 1.031 188 V CA 0.180 62.476 62.300 -0.006 0.000 1.038 188 V CB 0.611 32.430 31.823 -0.006 0.000 0.981 188 V HN 0.650 nan 8.190 nan 0.000 0.478 189 K N 6.994 127.390 120.400 -0.007 0.000 2.263 189 K HA 0.414 4.734 4.320 -0.000 0.000 0.272 189 K C -2.187 174.410 176.600 -0.005 0.000 1.033 189 K CA -1.391 54.892 56.287 -0.007 0.000 0.884 189 K CB 0.969 33.466 32.500 -0.005 0.000 1.107 189 K HN 0.535 nan 8.250 nan 0.000 0.460 190 P HA -0.045 nan 4.420 nan 0.000 0.267 190 P C 0.386 177.686 177.300 0.000 0.000 1.205 190 P CA -0.078 63.020 63.100 -0.004 0.000 0.765 190 P CB 1.377 33.075 31.700 -0.003 0.000 0.828 191 S N 2.888 118.587 115.700 -0.001 0.000 2.353 191 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 191 S C 1.006 175.610 174.600 0.007 0.000 1.035 191 S CA 0.830 59.031 58.200 0.002 0.000 1.025 191 S CB -0.504 62.696 63.200 -0.001 0.000 0.902 191 S HN 0.671 nan 8.310 nan 0.000 0.440 192 K N 0.991 121.392 120.400 0.002 0.000 2.280 192 K HA 0.628 4.948 4.320 -0.000 0.000 0.234 192 K C -0.890 175.717 176.600 0.012 0.000 1.028 192 K CA -1.001 55.289 56.287 0.006 0.000 0.882 192 K CB 0.984 33.481 32.500 -0.005 0.000 1.194 192 K HN 0.113 nan 8.250 nan 0.000 0.458 193 V N 1.091 121.020 119.914 0.026 0.000 2.465 193 V HA 0.173 4.293 4.120 -0.000 0.000 0.279 193 V C 0.369 176.461 176.094 -0.003 0.000 1.045 193 V CA -0.705 61.633 62.300 0.063 0.000 0.938 193 V CB 0.998 32.890 31.823 0.115 0.000 0.986 193 V HN 0.820 nan 8.190 nan 0.000 0.467 194 E N 4.955 125.134 120.200 -0.035 0.000 2.129 194 E HA 0.398 4.748 4.350 -0.000 0.000 0.283 194 E C -1.321 174.967 176.600 -0.519 0.000 1.080 194 E CA -0.179 56.018 56.400 -0.338 0.000 0.867 194 E CB 0.101 29.544 29.700 -0.428 0.000 1.056 194 E HN 0.607 nan 8.360 nan 0.000 0.404 195 F N 2.033 121.866 119.950 -0.196 0.000 2.164 195 F HA -0.151 4.376 4.527 -0.000 0.000 0.529 195 F C -0.506 175.167 175.800 -0.211 0.000 1.299 195 F CA -0.324 57.498 58.000 -0.296 0.000 1.696 195 F CB -0.570 38.048 39.000 -0.637 0.000 2.717 195 F HN 0.511 nan 8.300 nan 0.000 0.722 196 E N 3.541 123.768 120.200 0.045 0.000 2.256 196 E HA 0.467 4.816 4.350 -0.000 0.000 0.268 196 E C -0.685 175.906 176.600 -0.014 0.000 0.877 196 E CA -1.518 54.885 56.400 0.005 0.000 0.757 196 E CB 2.196 31.898 29.700 0.003 0.000 1.183 196 E HN 0.214 nan 8.360 nan 0.000 0.418 197 K N 1.536 121.916 120.400 -0.034 0.000 2.475 197 K HA -0.232 4.088 4.320 -0.000 0.000 0.259 197 K C 0.951 177.533 176.600 -0.031 0.000 1.029 197 K CA 2.044 58.305 56.287 -0.043 0.000 1.137 197 K CB -0.134 32.347 32.500 -0.032 0.000 0.774 197 K HN 1.048 nan 8.250 nan 0.000 0.475 198 G N 3.223 112.000 108.800 -0.039 0.000 2.176 198 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 198 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 198 G C -0.075 174.812 174.900 -0.022 0.000 0.979 198 G CA 0.326 45.409 45.100 -0.028 0.000 0.641 198 G HN 0.689 nan 8.290 nan 0.000 0.530 199 D N 1.348 121.735 120.400 -0.022 0.000 2.390 199 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 199 D C 0.497 176.786 176.300 -0.019 0.000 1.144 199 D CA 0.299 54.299 54.000 0.000 0.000 0.880 199 D CB 0.732 41.563 40.800 0.052 0.000 1.182 199 D HN 0.163 nan 8.370 nan 0.000 0.451 200 Q N 1.503 121.301 119.800 -0.003 0.000 2.294 200 Q HA 0.329 4.669 4.340 -0.000 0.000 0.257 200 Q C 0.052 176.049 176.000 -0.005 0.000 0.955 200 Q CA -0.522 55.275 55.803 -0.011 0.000 0.936 200 Q CB 1.457 30.194 28.738 -0.002 0.000 1.188 200 Q HN 0.300 nan 8.270 nan 0.000 0.420 201 V N 0.094 119.987 119.914 -0.035 0.000 3.102 201 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 201 V C -0.613 175.468 176.094 -0.022 0.000 1.135 201 V CA -1.327 60.949 62.300 -0.039 0.000 1.022 201 V CB 2.718 34.450 31.823 -0.152 0.000 1.056 201 V HN 0.739 nan 8.190 nan 0.000 0.436 202 R N 1.114 121.612 120.500 -0.003 0.000 2.599 202 R HA 0.765 5.105 4.340 -0.000 0.000 0.295 202 R C -1.517 174.801 176.300 0.030 0.000 0.963 202 R CA -0.619 55.495 56.100 0.023 0.000 0.883 202 R CB 2.264 32.581 30.300 0.028 0.000 1.171 202 R HN 0.765 nan 8.270 nan 0.000 0.450 203 V N 6.531 126.486 119.914 0.069 0.000 2.508 203 V HA 0.121 4.241 4.120 -0.000 0.000 0.281 203 V C 1.125 177.274 176.094 0.091 0.000 1.041 203 V CA 0.061 62.413 62.300 0.086 0.000 1.016 203 V CB 1.097 33.021 31.823 0.169 0.000 0.984 203 V HN 0.761 nan 8.190 nan 0.000 0.478 204 I N 0.492 121.108 120.570 0.076 0.000 3.936 204 I HA 0.617 4.787 4.170 -0.000 0.000 0.330 204 I C 0.222 176.384 176.117 0.074 0.000 1.509 204 I CA 0.204 61.546 61.300 0.071 0.000 1.126 204 I CB 0.431 38.468 38.000 0.063 0.000 1.115 204 I HN 0.554 nan 8.210 nan 0.000 0.424 205 E N 1.480 121.734 120.200 0.090 0.000 2.422 205 E HA 0.486 4.836 4.350 -0.000 0.000 0.289 205 E C -0.300 176.368 176.600 0.113 0.000 0.985 205 E CA 0.483 56.935 56.400 0.087 0.000 0.812 205 E CB 2.075 31.819 29.700 0.074 0.000 1.226 205 E HN 0.481 nan 8.360 nan 0.000 0.419 206 G N 4.536 113.395 108.800 0.098 0.000 2.627 206 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 206 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 206 G C -1.656 173.301 174.900 0.094 0.000 1.331 206 G CA -0.119 45.045 45.100 0.108 0.000 0.891 206 G HN 0.442 nan 8.290 nan 0.000 0.539 207 P HA -0.012 nan 4.420 nan 0.000 0.218 207 P C 1.027 178.159 177.300 -0.280 0.000 1.148 207 P CA 1.584 64.575 63.100 -0.181 0.000 0.822 207 P CB -0.109 31.370 31.700 -0.368 0.000 0.784 208 F N -0.847 119.117 119.950 0.023 0.000 2.819 208 F HA 0.347 4.874 4.527 -0.000 0.000 0.294 208 F C 1.397 177.414 175.800 0.361 0.000 1.166 208 F CA -0.870 57.168 58.000 0.063 0.000 1.374 208 F CB -0.951 37.922 39.000 -0.212 0.000 0.956 208 F HN -0.146 nan 8.300 nan 0.000 0.509 209 M N 1.584 121.394 119.600 0.349 0.000 2.284 209 M HA -0.039 4.441 4.480 -0.000 0.000 0.351 209 M C 1.071 177.485 176.300 0.191 0.000 1.443 209 M CA 1.012 56.448 55.300 0.228 0.000 1.031 209 M CB 0.029 32.703 32.600 0.124 0.000 1.893 209 M HN 0.482 nan 8.290 nan 0.000 0.456 210 N N 2.449 121.227 118.700 0.130 0.000 2.965 210 N HA -0.204 4.536 4.740 -0.000 0.000 0.232 210 N C -1.311 174.197 175.510 -0.003 0.000 0.913 210 N CA 0.845 53.911 53.050 0.026 0.000 0.981 210 N CB -1.297 37.154 38.487 -0.059 0.000 1.077 210 N HN 0.610 nan 8.380 nan 0.000 0.589 211 F N 1.295 121.272 119.950 0.045 0.000 2.427 211 F HA 0.295 4.822 4.527 -0.000 0.000 0.352 211 F C 1.405 177.213 175.800 0.012 0.000 1.100 211 F CA 0.559 58.585 58.000 0.043 0.000 1.191 211 F CB 0.853 39.923 39.000 0.115 0.000 1.128 211 F HN 0.001 nan 8.300 nan 0.000 0.533 212 T N 0.457 115.108 114.554 0.161 0.000 2.934 212 T HA 0.881 5.231 4.350 -0.000 0.000 0.283 212 T C 0.002 174.745 174.700 0.071 0.000 1.005 212 T CA -0.703 61.444 62.100 0.078 0.000 1.041 212 T CB 1.780 70.666 68.868 0.030 0.000 1.042 212 T HN 0.897 nan 8.240 nan 0.000 0.505 213 G N -0.060 108.747 108.800 0.011 0.000 2.579 213 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 213 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 213 G C -1.133 173.738 174.900 -0.048 0.000 1.484 213 G CA -0.888 44.201 45.100 -0.019 0.000 0.813 213 G HN 0.750 nan 8.290 nan 0.000 0.515 214 T N 1.244 115.768 114.554 -0.050 0.000 2.743 214 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 214 T C 0.696 175.344 174.700 -0.087 0.000 0.945 214 T CA -0.245 61.821 62.100 -0.057 0.000 1.030 214 T CB 1.325 70.170 68.868 -0.038 0.000 0.912 214 T HN 0.499 nan 8.240 nan 0.000 0.483 215 V N 4.017 123.863 119.914 -0.113 0.000 2.617 215 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 215 V C 0.545 176.569 176.094 -0.116 0.000 1.040 215 V CA 0.192 62.400 62.300 -0.153 0.000 1.149 215 V CB 0.385 32.091 31.823 -0.195 0.000 0.914 215 V HN 0.877 nan 8.190 nan 0.000 0.487 216 E N 4.796 124.921 120.200 -0.125 0.000 2.241 216 E HA 0.467 4.817 4.350 -0.000 0.000 0.263 216 E C -0.522 176.004 176.600 -0.124 0.000 0.882 216 E CA -0.591 55.752 56.400 -0.095 0.000 0.769 216 E CB 1.056 30.715 29.700 -0.067 0.000 1.185 216 E HN 0.737 nan 8.360 nan 0.000 0.415 217 E N 2.083 122.214 120.200 -0.115 0.000 6.993 217 E HA -0.116 4.234 4.350 -0.000 0.000 0.276 217 E C -1.514 174.870 176.600 -0.359 0.000 1.113 217 E CA 0.188 56.493 56.400 -0.157 0.000 1.400 217 E CB -0.161 29.491 29.700 -0.081 0.000 0.936 217 E HN 0.336 nan 8.360 nan 0.000 0.285 218 V N 5.874 125.628 119.914 -0.267 0.000 2.472 218 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 218 V C 0.182 176.166 176.094 -0.182 0.000 1.037 218 V CA -0.528 61.626 62.300 -0.244 0.000 0.908 218 V CB 1.680 33.470 31.823 -0.054 0.000 0.985 218 V HN 0.515 nan 8.190 nan 0.000 0.454 219 H N 3.538 122.735 119.070 0.211 0.000 2.741 219 H HA 0.310 4.866 4.556 -0.000 0.000 0.261 219 H C -2.576 172.848 175.328 0.160 0.000 1.365 219 H CA -2.876 53.260 56.048 0.146 0.000 1.266 219 H CB 0.340 30.159 29.762 0.095 0.000 1.485 219 H HN 0.420 nan 8.280 nan 0.000 0.529 220 P HA -0.151 nan 4.420 nan 0.000 0.259 220 P C 0.833 178.149 177.300 0.026 0.000 1.155 220 P CA 0.773 63.964 63.100 0.151 0.000 0.759 220 P CB 0.492 32.256 31.700 0.106 0.000 0.753 221 E N 1.733 121.884 120.200 -0.082 0.000 3.649 221 E HA -0.294 4.056 4.350 -0.000 0.000 0.305 221 E C 0.629 177.108 176.600 -0.202 0.000 0.760 221 E CA 1.484 57.780 56.400 -0.173 0.000 1.038 221 E CB -1.165 28.480 29.700 -0.093 0.000 1.531 221 E HN 0.619 nan 8.360 nan 0.000 0.459 222 K N 0.341 120.653 120.400 -0.147 0.000 2.487 222 K HA 0.117 4.437 4.320 -0.000 0.000 0.192 222 K C 0.537 177.012 176.600 -0.207 0.000 1.027 222 K CA 0.197 56.419 56.287 -0.108 0.000 1.054 222 K CB 0.105 32.599 32.500 -0.009 0.000 0.824 222 K HN 0.145 nan 8.250 nan 0.000 0.510 223 R N 1.249 121.423 120.500 -0.543 0.000 3.484 223 R HA -0.173 4.167 4.340 -0.000 0.000 0.260 223 R C -0.698 175.419 176.300 -0.306 0.000 1.053 223 R CA 0.854 56.279 56.100 -1.125 0.000 0.703 223 R CB -1.171 28.745 30.300 -0.640 0.000 1.089 223 R HN 0.043 nan 8.270 nan 0.000 0.459 224 K N 0.663 121.133 120.400 0.116 0.000 2.259 224 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 224 K C -0.101 176.791 176.600 0.487 0.000 0.942 224 K CA -0.728 55.767 56.287 0.347 0.000 0.816 224 K CB 2.036 34.699 32.500 0.271 0.000 1.155 224 K HN -0.003 nan 8.250 nan 0.000 0.428 225 L N 0.697 122.063 121.223 0.239 0.000 2.422 225 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 225 L C -0.447 176.388 176.870 -0.058 0.000 0.984 225 L CA -0.684 54.132 54.840 -0.041 0.000 0.819 225 L CB 2.586 44.502 42.059 -0.239 0.000 1.330 225 L HN 0.476 nan 8.230 nan 0.000 0.410 226 T N 2.437 116.906 114.554 -0.141 0.000 2.947 226 T HA 0.381 4.731 4.350 -0.000 0.000 0.337 226 T C -0.302 174.314 174.700 -0.140 0.000 1.139 226 T CA -0.383 61.670 62.100 -0.079 0.000 0.992 226 T CB 0.667 69.530 68.868 -0.008 0.000 1.043 226 T HN 0.336 nan 8.240 nan 0.000 0.498 227 V N 1.685 121.501 119.914 -0.164 0.000 2.532 227 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 227 V C 0.080 176.089 176.094 -0.142 0.000 1.041 227 V CA -1.092 61.107 62.300 -0.169 0.000 0.926 227 V CB 1.443 33.145 31.823 -0.201 0.000 0.992 227 V HN 0.566 nan 8.190 nan 0.000 0.457 228 M N 5.456 124.993 119.600 -0.105 0.000 2.151 228 M HA 0.524 5.004 4.480 -0.000 0.000 0.349 228 M C -0.648 175.615 176.300 -0.062 0.000 1.284 228 M CA -0.059 55.195 55.300 -0.077 0.000 1.173 228 M CB 0.154 32.724 32.600 -0.050 0.000 1.469 228 M HN 0.628 nan 8.290 nan 0.000 0.439 229 I N 1.418 121.943 120.570 -0.076 0.000 2.378 229 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 229 I C 0.581 176.706 176.117 0.012 0.000 0.992 229 I CA -0.581 60.701 61.300 -0.030 0.000 1.154 229 I CB 1.948 39.889 38.000 -0.097 0.000 1.315 229 I HN 0.536 nan 8.210 nan 0.000 0.448 230 S N 7.797 123.538 115.700 0.068 0.000 2.430 230 S HA 0.462 4.932 4.470 -0.000 0.000 0.282 230 S C -0.398 174.277 174.600 0.126 0.000 1.186 230 S CA -0.362 57.888 58.200 0.083 0.000 1.060 230 S CB -0.296 62.949 63.200 0.075 0.000 0.966 230 S HN 0.410 nan 8.310 nan 0.000 0.501 231 I N 5.408 126.044 120.570 0.111 0.000 2.382 231 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 231 I C -0.495 175.755 176.117 0.222 0.000 1.007 231 I CA -0.833 60.539 61.300 0.120 0.000 1.142 231 I CB 0.656 38.723 38.000 0.111 0.000 1.289 231 I HN 0.705 nan 8.210 nan 0.000 0.453 232 F N 4.834 124.851 119.950 0.112 0.000 3.057 232 F HA -0.231 4.296 4.527 -0.000 0.000 0.287 232 F C 1.486 177.320 175.800 0.056 0.000 0.834 232 F CA 1.122 59.166 58.000 0.074 0.000 1.147 232 F CB -1.652 37.380 39.000 0.053 0.000 1.245 232 F HN 0.880 nan 8.300 nan 0.000 0.509 233 G N 0.118 109.009 108.800 0.151 0.000 2.159 233 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 233 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 233 G C 0.336 175.295 174.900 0.098 0.000 0.977 233 G CA 0.130 45.296 45.100 0.109 0.000 0.652 233 G HN 0.688 nan 8.290 nan 0.000 0.531 234 R N 0.519 121.090 120.500 0.118 0.000 2.275 234 R HA 0.536 4.876 4.340 -0.000 0.000 0.326 234 R C 0.655 176.994 176.300 0.064 0.000 0.973 234 R CA -1.077 55.075 56.100 0.086 0.000 0.854 234 R CB 0.105 30.461 30.300 0.094 0.000 1.156 234 R HN 0.073 nan 8.270 nan 0.000 0.487 235 M N 3.461 123.086 119.600 0.041 0.000 2.501 235 M HA 0.005 4.485 4.480 -0.000 0.000 0.363 235 M C -0.538 175.767 176.300 0.009 0.000 1.708 235 M CA 1.095 56.407 55.300 0.021 0.000 1.078 235 M CB 0.216 32.822 32.600 0.010 0.000 2.107 235 M HN 0.474 nan 8.290 nan 0.000 0.466 236 T N 6.968 121.518 114.554 -0.005 0.000 2.791 236 T HA 0.423 4.773 4.350 -0.000 0.000 0.288 236 T C -2.333 172.323 174.700 -0.074 0.000 0.999 236 T CA -1.218 60.868 62.100 -0.023 0.000 0.952 236 T CB 1.479 70.347 68.868 0.001 0.000 0.938 236 T HN 0.399 nan 8.240 nan 0.000 0.444 237 P HA 0.207 nan 4.420 nan 0.000 0.269 237 P C -0.554 176.671 177.300 -0.125 0.000 1.252 237 P CA -0.206 62.843 63.100 -0.085 0.000 0.780 237 P CB 0.880 32.553 31.700 -0.045 0.000 0.829 238 V N 3.872 123.662 119.914 -0.208 0.000 2.513 238 V HA 0.276 4.396 4.120 -0.000 0.000 0.299 238 V C -0.116 175.853 176.094 -0.208 0.000 1.035 238 V CA -0.822 61.303 62.300 -0.292 0.000 0.889 238 V CB 1.733 33.157 31.823 -0.665 0.000 0.988 238 V HN 0.306 nan 8.190 nan 0.000 0.440 239 E N 5.313 125.432 120.200 -0.134 0.000 2.290 239 E HA 0.609 4.959 4.350 -0.000 0.000 0.277 239 E C -1.047 175.513 176.600 -0.066 0.000 1.035 239 E CA 0.379 56.748 56.400 -0.051 0.000 0.873 239 E CB 0.721 30.414 29.700 -0.010 0.000 1.029 239 E HN 0.585 nan 8.360 nan 0.000 0.419 240 L N 2.705 123.908 121.223 -0.033 0.000 2.505 240 L HA 0.368 4.708 4.340 -0.000 0.000 0.259 240 L C -0.621 176.281 176.870 0.053 0.000 0.952 240 L CA -1.243 53.584 54.840 -0.022 0.000 0.840 240 L CB 2.206 44.209 42.059 -0.093 0.000 1.358 240 L HN 0.309 nan 8.230 nan 0.000 0.409 241 D N 0.577 121.030 120.400 0.088 0.000 2.368 241 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 241 D C 0.904 177.365 176.300 0.268 0.000 1.169 241 D CA -0.126 53.978 54.000 0.174 0.000 0.906 241 D CB 0.673 41.541 40.800 0.113 0.000 1.187 241 D HN 0.218 nan 8.370 nan 0.000 0.435 242 F N 0.890 120.877 119.950 0.060 0.000 2.120 242 F HA -0.170 4.356 4.527 -0.000 0.000 0.300 242 F C 1.934 177.862 175.800 0.213 0.000 1.095 242 F CA 1.216 59.328 58.000 0.187 0.000 1.249 242 F CB -0.738 38.461 39.000 0.331 0.000 0.995 242 F HN 0.340 nan 8.300 nan 0.000 0.480 243 D N -1.021 119.580 120.400 0.334 0.000 2.349 243 D HA -0.092 4.548 4.640 -0.000 0.000 0.224 243 D C 1.454 177.836 176.300 0.137 0.000 1.029 243 D CA 0.357 54.485 54.000 0.213 0.000 0.879 243 D CB -0.864 40.028 40.800 0.153 0.000 0.906 243 D HN 0.365 nan 8.370 nan 0.000 0.528 244 Q N -0.096 119.769 119.800 0.108 0.000 2.360 244 Q HA 0.240 4.580 4.340 -0.000 0.000 0.202 244 Q C -0.240 175.781 176.000 0.036 0.000 0.915 244 Q CA -0.049 55.794 55.803 0.067 0.000 0.943 244 Q CB 1.291 30.061 28.738 0.052 0.000 1.064 244 Q HN 0.110 nan 8.270 nan 0.000 0.511 245 V N 0.508 120.434 119.914 0.020 0.000 3.159 245 V HA 0.384 4.504 4.120 -0.000 0.000 0.308 245 V C -1.767 174.371 176.094 0.074 0.000 1.190 245 V CA -0.775 61.504 62.300 -0.036 0.000 1.037 245 V CB 2.496 34.173 31.823 -0.243 0.000 1.060 245 V HN 0.304 nan 8.190 nan 0.000 0.437 246 E N 2.866 123.114 120.200 0.080 0.000 2.356 246 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 246 E C -1.467 175.230 176.600 0.162 0.000 0.904 246 E CA -1.035 55.472 56.400 0.179 0.000 0.757 246 E CB 2.202 31.969 29.700 0.112 0.000 1.232 246 E HN 0.541 nan 8.360 nan 0.000 0.442 247 K N 3.261 123.798 120.400 0.229 0.000 2.414 247 K HA 0.289 4.609 4.320 -0.000 0.000 0.272 247 K C 0.653 177.297 176.600 0.073 0.000 0.993 247 K CA 0.578 56.962 56.287 0.162 0.000 0.964 247 K CB 0.095 32.675 32.500 0.133 0.000 0.925 247 K HN 0.716 nan 8.250 nan 0.000 0.487 248 I N 0.000 120.600 120.570 0.050 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 248 I CA 0.000 61.315 61.300 0.026 0.000 1.566 248 I CB 0.000 38.011 38.000 0.019 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494