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 3lfl_1_B DATA FIRST_RESID 5 DATA SEQUENCE SARSLGKGSA PPGPVPEGSI RIYSMRFCPF AERTRLVLKA KGIRHEVINI DATA SEQUENCE NLKNKPEWFF KKNPFGLVPV LENSQGQLIY ESAITCEYLD EAYPGKKLLP DATA SEQUENCE DDPYEKACQK MILELFSKVP SLVGSFIRSQ NKEDYAGLKE EFRKEFTKLE DATA SEQUENCE VLTNKKTTFF GGNSISMIDY LIWPWFERLE AMKLNECVDH TPKLKLWMAA DATA SEQUENCE MKEDPTVSAL LTSEKDWQGF LELYLQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.589 174.600 -0.019 0.000 1.055 5 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 5 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 6 A N 0.814 123.626 122.820 -0.013 0.000 2.377 6 A HA 0.270 4.590 4.320 -0.001 0.000 0.219 6 A C -0.029 177.551 177.584 -0.008 0.000 2.798 6 A CA -0.427 51.600 52.037 -0.017 0.000 1.596 6 A CB -0.107 18.876 19.000 -0.029 0.000 0.371 6 A HN 0.353 nan 8.150 nan 0.000 0.580 7 R N 1.557 122.059 120.500 0.002 0.000 2.590 7 R HA 0.418 4.758 4.340 -0.001 0.000 0.274 7 R C 0.662 176.973 176.300 0.019 0.000 1.061 7 R CA 0.981 57.087 56.100 0.010 0.000 1.081 7 R CB 0.472 30.781 30.300 0.015 0.000 0.984 7 R HN 0.565 nan 8.270 nan 0.000 0.448 8 S N 3.721 119.431 115.700 0.016 0.000 2.585 8 S HA 0.348 4.818 4.470 -0.001 0.000 0.277 8 S C -0.455 174.164 174.600 0.033 0.000 1.241 8 S CA -1.003 57.206 58.200 0.016 0.000 1.041 8 S CB 1.169 64.362 63.200 -0.012 0.000 0.987 8 S HN 0.299 nan 8.310 nan 0.000 0.512 9 L N 2.847 124.105 121.223 0.058 0.000 2.305 9 L HA 0.672 5.012 4.340 -0.001 0.000 0.281 9 L C 0.918 177.792 176.870 0.006 0.000 1.085 9 L CA 0.592 55.497 54.840 0.108 0.000 0.813 9 L CB 0.580 42.824 42.059 0.308 0.000 1.157 9 L HN 1.085 nan 8.230 nan 0.000 0.436 10 G N 2.179 110.994 108.800 0.025 0.000 3.175 10 G HA2 0.415 4.375 3.960 -0.001 0.000 0.255 10 G HA3 0.415 4.375 3.960 -0.001 0.000 0.255 10 G C -0.680 174.217 174.900 -0.005 0.000 1.352 10 G CA -0.835 44.249 45.100 -0.026 0.000 1.037 10 G HN 0.412 nan 8.290 nan 0.000 0.556 11 K N -0.393 120.001 120.400 -0.010 0.000 2.485 11 K HA 0.323 4.643 4.320 -0.001 0.000 0.277 11 K C 1.246 177.882 176.600 0.061 0.000 0.990 11 K CA 1.469 57.767 56.287 0.017 0.000 0.994 11 K CB 0.589 33.099 32.500 0.017 0.000 0.906 11 K HN 1.131 nan 8.250 nan 0.000 0.488 12 G N 1.217 110.074 108.800 0.094 0.000 2.253 12 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.251 12 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.251 12 G C 0.149 175.142 174.900 0.156 0.000 0.998 12 G CA 0.423 45.588 45.100 0.108 0.000 0.621 12 G HN 0.744 nan 8.290 nan 0.000 0.524 13 S N 0.586 116.414 115.700 0.214 0.000 2.562 13 S HA 0.687 5.156 4.470 -0.001 0.000 0.281 13 S C 0.644 175.480 174.600 0.394 0.000 1.333 13 S CA 0.575 58.953 58.200 0.297 0.000 1.052 13 S CB 1.765 65.196 63.200 0.384 0.000 0.884 13 S HN 1.924 nan 8.310 nan 0.000 0.506 14 A N 3.391 126.329 122.820 0.196 0.000 2.322 14 A HA 0.627 4.946 4.320 -0.001 0.000 0.269 14 A C -2.373 175.019 177.584 -0.320 0.000 1.094 14 A CA -1.851 50.205 52.037 0.031 0.000 0.807 14 A CB -0.711 18.279 19.000 -0.016 0.000 1.047 14 A HN 0.713 nan 8.150 nan 0.000 0.487 15 P HA 0.199 nan 4.420 nan 0.000 0.265 15 P C -2.312 174.587 177.300 -0.668 0.000 1.193 15 P CA -0.309 62.125 63.100 -1.109 0.000 0.765 15 P CB -0.223 31.165 31.700 -0.520 0.000 0.823 16 P HA 0.169 nan 4.420 nan 0.000 0.272 16 P C 0.532 177.723 177.300 -0.182 0.000 1.230 16 P CA -0.098 62.817 63.100 -0.308 0.000 0.788 16 P CB 0.501 32.091 31.700 -0.184 0.000 0.949 17 G N 1.347 110.086 108.800 -0.102 0.000 2.653 17 G HA2 0.392 4.351 3.960 -0.001 0.000 0.265 17 G HA3 0.392 4.351 3.960 -0.001 0.000 0.265 17 G C -2.350 172.532 174.900 -0.030 0.000 1.237 17 G CA -0.912 44.151 45.100 -0.062 0.000 0.946 17 G HN 0.353 nan 8.290 nan 0.000 0.522 18 P HA 0.229 nan 4.420 nan 0.000 0.271 18 P C -0.243 177.065 177.300 0.013 0.000 1.218 18 P CA -0.495 62.609 63.100 0.008 0.000 0.780 18 P CB 0.924 32.629 31.700 0.007 0.000 0.901 19 V N 5.230 125.163 119.914 0.031 0.000 2.479 19 V HA 0.125 4.244 4.120 -0.001 0.000 0.281 19 V C -1.874 174.239 176.094 0.032 0.000 1.031 19 V CA -1.167 61.152 62.300 0.032 0.000 1.038 19 V CB 0.022 31.878 31.823 0.056 0.000 0.981 19 V HN 0.579 nan 8.190 nan 0.000 0.478 20 P HA 0.124 nan 4.420 nan 0.000 0.271 20 P C -0.015 177.304 177.300 0.033 0.000 1.216 20 P CA -0.358 62.754 63.100 0.020 0.000 0.776 20 P CB 0.477 32.183 31.700 0.010 0.000 0.881 21 E N 2.002 122.220 120.200 0.030 0.000 2.481 21 E HA 0.106 4.456 4.350 -0.001 0.000 0.263 21 E C 0.938 177.563 176.600 0.041 0.000 0.992 21 E CA 0.868 57.289 56.400 0.036 0.000 0.938 21 E CB -0.533 29.182 29.700 0.026 0.000 0.933 21 E HN 0.776 nan 8.360 nan 0.000 0.453 22 G N 2.479 111.314 108.800 0.057 0.000 2.176 22 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 22 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 22 G C 0.065 175.017 174.900 0.086 0.000 0.979 22 G CA 0.237 45.377 45.100 0.066 0.000 0.641 22 G HN 0.675 nan 8.290 nan 0.000 0.530 23 S N -0.851 114.905 115.700 0.094 0.000 2.569 23 S HA 0.804 5.274 4.470 -0.001 0.000 0.280 23 S C -0.684 173.995 174.600 0.132 0.000 1.111 23 S CA -0.372 57.884 58.200 0.094 0.000 0.887 23 S CB 1.721 64.950 63.200 0.047 0.000 1.095 23 S HN 0.962 nan 8.310 nan 0.000 0.476 24 I N 2.746 123.399 120.570 0.138 0.000 2.646 24 I HA 0.629 4.799 4.170 -0.001 0.000 0.299 24 I C -0.521 175.658 176.117 0.104 0.000 1.036 24 I CA -0.946 60.443 61.300 0.149 0.000 1.074 24 I CB 1.522 39.637 38.000 0.191 0.000 1.258 24 I HN 0.673 nan 8.210 nan 0.000 0.430 25 R N 7.569 128.112 120.500 0.072 0.000 2.445 25 R HA 0.552 4.891 4.340 -0.001 0.000 0.308 25 R C -1.583 174.707 176.300 -0.016 0.000 0.961 25 R CA -0.633 55.458 56.100 -0.015 0.000 0.862 25 R CB 1.557 31.785 30.300 -0.120 0.000 1.144 25 R HN 0.744 nan 8.270 nan 0.000 0.447 26 I N 4.581 125.134 120.570 -0.029 0.000 2.354 26 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 26 I C -1.239 174.848 176.117 -0.051 0.000 0.989 26 I CA -0.960 60.355 61.300 0.024 0.000 1.188 26 I CB 0.783 38.811 38.000 0.048 0.000 1.342 26 I HN 0.691 nan 8.210 nan 0.000 0.457 27 Y N 6.366 126.771 120.300 0.175 0.000 2.404 27 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 27 Y C 0.623 176.589 175.900 0.109 0.000 0.995 27 Y CA 0.356 58.560 58.100 0.174 0.000 1.201 27 Y CB 1.155 39.828 38.460 0.353 0.000 1.151 27 Y HN 0.514 nan 8.280 nan 0.000 0.517 28 S N 3.097 118.882 115.700 0.142 0.000 2.794 28 S HA 0.826 5.296 4.470 -0.001 0.000 0.299 28 S C -1.584 173.027 174.600 0.019 0.000 1.179 28 S CA -0.792 57.458 58.200 0.084 0.000 0.838 28 S CB 1.414 64.650 63.200 0.060 0.000 1.206 28 S HN 0.582 nan 8.310 nan 0.000 0.523 29 M N 2.104 121.712 119.600 0.013 0.000 2.284 29 M HA 0.497 4.976 4.480 -0.001 0.000 0.281 29 M C -1.229 175.052 176.300 -0.032 0.000 1.083 29 M CA -0.105 55.189 55.300 -0.010 0.000 0.965 29 M CB 1.688 34.290 32.600 0.003 0.000 1.717 29 M HN 0.638 nan 8.290 nan 0.000 0.479 30 R N 3.907 124.344 120.500 -0.105 0.000 2.583 30 R HA 0.216 4.555 4.340 -0.001 0.000 0.274 30 R C -0.545 175.655 176.300 -0.167 0.000 0.998 30 R CA 1.449 57.351 56.100 -0.331 0.000 1.081 30 R CB -0.210 29.761 30.300 -0.547 0.000 0.940 30 R HN 0.934 nan 8.270 nan 0.000 0.413 31 F N -1.627 118.348 119.950 0.043 0.000 2.699 31 F HA -0.300 4.227 4.527 -0.001 0.000 0.343 31 F C 0.713 176.544 175.800 0.052 0.000 0.633 31 F CA 0.199 58.258 58.000 0.098 0.000 1.365 31 F CB -1.790 37.237 39.000 0.046 0.000 1.795 31 F HN 0.534 nan 8.300 nan 0.000 0.304 32 C N 3.235 122.613 119.300 0.130 0.000 2.349 32 C HA 0.348 4.808 4.460 -0.001 0.000 0.348 32 C C -0.166 174.819 174.990 -0.008 0.000 1.223 32 C CA -1.433 57.632 59.018 0.079 0.000 1.746 32 C CB 0.249 28.059 27.740 0.115 0.000 2.360 32 C HN 0.128 nan 8.230 nan 0.000 0.533 33 P HA -0.059 nan 4.420 nan 0.000 0.217 33 P C 1.205 178.216 177.300 -0.481 0.000 1.150 33 P CA 1.544 64.249 63.100 -0.658 0.000 0.832 33 P CB -0.066 30.721 31.700 -1.522 0.000 0.787 34 F N 0.580 120.544 119.950 0.023 0.000 2.134 34 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 34 F C 2.583 178.473 175.800 0.150 0.000 1.097 34 F CA 1.294 59.439 58.000 0.241 0.000 1.264 34 F CB -1.433 37.748 39.000 0.301 0.000 1.001 34 F HN -0.102 nan 8.300 nan 0.000 0.479 35 A N -0.050 122.936 122.820 0.276 0.000 1.972 35 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 35 A C 2.050 179.700 177.584 0.110 0.000 1.169 35 A CA 1.617 53.761 52.037 0.180 0.000 0.635 35 A CB -0.754 18.327 19.000 0.136 0.000 0.810 35 A HN 0.436 nan 8.150 nan 0.000 0.446 36 E N -0.384 119.853 120.200 0.062 0.000 2.160 36 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 36 E C 2.232 178.882 176.600 0.084 0.000 0.991 36 E CA 1.059 57.485 56.400 0.044 0.000 0.810 36 E CB -0.158 29.538 29.700 -0.006 0.000 0.742 36 E HN 0.571 nan 8.360 nan 0.000 0.466 37 R N 0.042 120.620 120.500 0.131 0.000 2.094 37 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 37 R C 2.504 178.866 176.300 0.103 0.000 1.137 37 R CA 1.974 58.183 56.100 0.182 0.000 0.943 37 R CB -0.597 29.865 30.300 0.271 0.000 0.850 37 R HN 0.160 nan 8.270 nan 0.000 0.433 38 T N 1.142 115.753 114.554 0.095 0.000 2.708 38 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 38 T C 1.774 176.436 174.700 -0.064 0.000 1.037 38 T CA 1.062 63.182 62.100 0.034 0.000 1.146 38 T CB -0.131 68.775 68.868 0.063 0.000 0.865 38 T HN 0.185 nan 8.240 nan 0.000 0.435 39 R N 1.343 121.811 120.500 -0.052 0.000 2.103 39 R HA 0.020 4.360 4.340 -0.001 0.000 0.242 39 R C 2.464 178.683 176.300 -0.134 0.000 1.142 39 R CA 1.021 57.058 56.100 -0.105 0.000 0.960 39 R CB -1.408 28.874 30.300 -0.031 0.000 0.858 39 R HN 0.404 nan 8.270 nan 0.000 0.439 40 L N 0.270 121.428 121.223 -0.109 0.000 2.017 40 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 40 L C 2.552 179.172 176.870 -0.417 0.000 1.073 40 L CA 0.973 55.670 54.840 -0.239 0.000 0.745 40 L CB -0.550 41.404 42.059 -0.174 0.000 0.894 40 L HN -0.091 nan 8.230 nan 0.000 0.432 41 V N 0.010 119.741 119.914 -0.306 0.000 2.332 41 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 41 V C 2.384 178.328 176.094 -0.249 0.000 1.055 41 V CA 1.742 63.880 62.300 -0.269 0.000 1.038 41 V CB -0.439 31.311 31.823 -0.121 0.000 0.651 41 V HN 0.340 nan 8.190 nan 0.000 0.450 42 L N -0.287 120.779 121.223 -0.262 0.000 2.046 42 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 42 L C 2.582 179.316 176.870 -0.226 0.000 1.077 42 L CA 1.815 56.463 54.840 -0.320 0.000 0.747 42 L CB -0.557 41.166 42.059 -0.559 0.000 0.896 42 L HN 0.290 nan 8.230 nan 0.000 0.432 43 K N 0.589 120.873 120.400 -0.193 0.000 2.001 43 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 43 K C 2.077 178.596 176.600 -0.135 0.000 1.048 43 K CA 1.607 57.824 56.287 -0.116 0.000 0.932 43 K CB -0.433 32.007 32.500 -0.100 0.000 0.715 43 K HN 0.183 nan 8.250 nan 0.000 0.437 44 A N 0.947 123.635 122.820 -0.219 0.000 1.908 44 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 44 A C 1.782 179.298 177.584 -0.114 0.000 1.181 44 A CA 1.961 53.883 52.037 -0.193 0.000 0.627 44 A CB -0.441 18.351 19.000 -0.347 0.000 0.818 44 A HN 0.388 nan 8.150 nan 0.000 0.445 45 K N -1.388 118.937 120.400 -0.126 0.000 2.444 45 K HA 0.217 4.537 4.320 -0.001 0.000 0.193 45 K C 0.841 177.402 176.600 -0.066 0.000 1.024 45 K CA 0.427 56.664 56.287 -0.083 0.000 1.077 45 K CB -0.047 32.396 32.500 -0.095 0.000 0.833 45 K HN 0.655 nan 8.250 nan 0.000 0.517 46 G N 2.646 111.405 108.800 -0.068 0.000 2.295 46 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.287 46 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.287 46 G C -0.067 174.814 174.900 -0.032 0.000 1.055 46 G CA -0.084 44.995 45.100 -0.035 0.000 0.922 46 G HN 0.271 nan 8.290 nan 0.000 0.503 47 I N 0.245 120.769 120.570 -0.078 0.000 2.325 47 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 47 I C 1.214 177.362 176.117 0.052 0.000 1.019 47 I CA -0.852 60.377 61.300 -0.120 0.000 1.302 47 I CB 1.087 38.840 38.000 -0.412 0.000 1.401 47 I HN 0.238 nan 8.210 nan 0.000 0.485 48 R N 7.451 127.982 120.500 0.051 0.000 2.522 48 R HA 0.122 4.462 4.340 -0.001 0.000 0.284 48 R C -0.776 175.592 176.300 0.115 0.000 1.032 48 R CA 0.199 56.336 56.100 0.063 0.000 1.049 48 R CB 0.296 30.613 30.300 0.027 0.000 0.956 48 R HN 0.740 nan 8.270 nan 0.000 0.422 49 H N 1.266 120.306 119.070 -0.050 0.000 3.017 49 H HA 0.316 4.871 4.556 -0.001 0.000 0.346 49 H C -1.602 173.699 175.328 -0.046 0.000 1.286 49 H CA -1.190 54.829 56.048 -0.048 0.000 1.120 49 H CB 1.080 30.802 29.762 -0.067 0.000 1.860 49 H HN 0.739 nan 8.280 nan 0.000 0.542 50 E N 1.011 121.200 120.200 -0.017 0.000 2.277 50 E HA 0.605 4.955 4.350 -0.001 0.000 0.266 50 E C -1.115 175.478 176.600 -0.011 0.000 0.901 50 E CA -1.292 55.060 56.400 -0.080 0.000 0.782 50 E CB 3.014 32.670 29.700 -0.073 0.000 1.228 50 E HN 0.255 nan 8.360 nan 0.000 0.424 51 V N 3.016 122.911 119.914 -0.031 0.000 2.459 51 V HA 0.383 4.503 4.120 -0.001 0.000 0.295 51 V C -0.292 175.763 176.094 -0.065 0.000 1.029 51 V CA -0.644 61.645 62.300 -0.018 0.000 0.874 51 V CB 1.201 33.034 31.823 0.017 0.000 0.985 51 V HN 0.644 nan 8.190 nan 0.000 0.438 52 I N 4.684 125.189 120.570 -0.108 0.000 2.382 52 I HA 0.403 4.573 4.170 -0.001 0.000 0.286 52 I C -0.315 175.817 176.117 0.026 0.000 1.002 52 I CA -0.543 60.729 61.300 -0.046 0.000 1.135 52 I CB 1.657 39.617 38.000 -0.066 0.000 1.288 52 I HN 0.561 nan 8.210 nan 0.000 0.448 53 N N 6.721 125.436 118.700 0.025 0.000 2.530 53 N HA 0.434 5.173 4.740 -0.001 0.000 0.277 53 N C -0.592 174.908 175.510 -0.018 0.000 1.168 53 N CA -0.261 52.790 53.050 0.002 0.000 0.979 53 N CB 1.884 40.361 38.487 -0.016 0.000 1.141 53 N HN 0.351 nan 8.380 nan 0.000 0.459 54 I N 1.674 122.175 120.570 -0.115 0.000 2.404 54 I HA 0.148 4.317 4.170 -0.001 0.000 0.293 54 I C 0.482 176.481 176.117 -0.197 0.000 0.992 54 I CA -0.677 60.467 61.300 -0.260 0.000 1.149 54 I CB 1.149 38.767 38.000 -0.637 0.000 1.315 54 I HN 0.325 nan 8.210 nan 0.000 0.446 55 N N 6.611 125.211 118.700 -0.167 0.000 2.399 55 N HA 0.131 4.870 4.740 -0.001 0.000 0.259 55 N C 0.704 176.134 175.510 -0.132 0.000 1.160 55 N CA 0.035 53.019 53.050 -0.109 0.000 0.946 55 N CB 0.844 39.290 38.487 -0.069 0.000 1.156 55 N HN 0.552 nan 8.380 nan 0.000 0.489 56 L N 3.346 124.509 121.223 -0.099 0.000 2.418 56 L HA -0.013 4.327 4.340 -0.001 0.000 0.218 56 L C 1.932 178.782 176.870 -0.035 0.000 1.125 56 L CA 0.644 55.435 54.840 -0.083 0.000 0.835 56 L CB -0.002 42.025 42.059 -0.053 0.000 0.953 56 L HN 0.436 nan 8.230 nan 0.000 0.454 57 K N -0.011 120.374 120.400 -0.025 0.000 2.116 57 K HA -0.052 4.268 4.320 -0.001 0.000 0.203 57 K C 0.649 177.247 176.600 -0.003 0.000 1.052 57 K CA 0.750 57.034 56.287 -0.005 0.000 0.952 57 K CB -0.024 32.475 32.500 -0.001 0.000 0.729 57 K HN 0.044 nan 8.250 nan 0.000 0.446 58 N N 1.464 120.151 118.700 -0.021 0.000 2.791 58 N HA 0.094 4.834 4.740 -0.001 0.000 0.265 58 N C -1.634 173.843 175.510 -0.055 0.000 1.580 58 N CA -0.216 52.822 53.050 -0.019 0.000 0.809 58 N CB 0.444 38.924 38.487 -0.011 0.000 1.178 58 N HN -0.074 nan 8.380 nan 0.000 0.499 59 K N 1.570 121.937 120.400 -0.055 0.000 2.368 59 K HA 0.224 4.544 4.320 -0.001 0.000 0.282 59 K C -2.286 174.223 176.600 -0.152 0.000 1.035 59 K CA -1.371 54.829 56.287 -0.145 0.000 0.973 59 K CB 0.469 32.900 32.500 -0.115 0.000 0.957 59 K HN 0.317 nan 8.250 nan 0.000 0.474 60 P HA -0.098 nan 4.420 nan 0.000 0.266 60 P C 0.416 177.517 177.300 -0.332 0.000 1.195 60 P CA 0.069 62.875 63.100 -0.490 0.000 0.768 60 P CB 0.551 31.484 31.700 -1.279 0.000 0.838 61 E N 4.360 124.503 120.200 -0.095 0.000 2.118 61 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 61 E C 1.860 178.543 176.600 0.138 0.000 0.992 61 E CA 1.598 58.062 56.400 0.106 0.000 0.804 61 E CB -1.047 28.711 29.700 0.097 0.000 0.741 61 E HN 0.697 nan 8.360 nan 0.000 0.458 62 W N 0.486 121.875 121.300 0.149 0.000 2.392 62 W HA -0.092 4.568 4.660 -0.001 0.000 0.279 62 W C 1.739 178.298 176.519 0.068 0.000 1.225 62 W CA 0.303 57.706 57.345 0.097 0.000 1.233 62 W CB -1.146 28.361 29.460 0.077 0.000 1.122 62 W HN -0.096 nan 8.180 nan 0.000 0.561 63 F N 1.487 121.151 119.950 -0.478 0.000 2.216 63 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 63 F C 1.926 177.519 175.800 -0.345 0.000 1.085 63 F CA 1.108 58.795 58.000 -0.522 0.000 1.326 63 F CB -0.967 37.487 39.000 -0.910 0.000 1.027 63 F HN -0.266 nan 8.300 nan 0.000 0.497 64 F N 0.620 120.414 119.950 -0.260 0.000 2.451 64 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 64 F C 2.082 177.721 175.800 -0.269 0.000 1.101 64 F CA 1.079 58.900 58.000 -0.299 0.000 1.436 64 F CB -0.435 38.463 39.000 -0.170 0.000 1.074 64 F HN -0.099 nan 8.300 nan 0.000 0.553 65 K N -0.224 120.168 120.400 -0.013 0.000 2.365 65 K HA -0.024 4.296 4.320 -0.001 0.000 0.197 65 K C 1.687 178.229 176.600 -0.096 0.000 1.042 65 K CA 0.468 56.743 56.287 -0.019 0.000 0.987 65 K CB 0.059 32.600 32.500 0.068 0.000 0.779 65 K HN 0.144 nan 8.250 nan 0.000 0.484 66 K N 0.635 120.892 120.400 -0.239 0.000 2.137 66 K HA 0.007 4.327 4.320 -0.001 0.000 0.202 66 K C 0.575 176.962 176.600 -0.356 0.000 1.052 66 K CA 0.589 56.695 56.287 -0.302 0.000 0.961 66 K CB -0.029 32.174 32.500 -0.495 0.000 0.741 66 K HN 0.036 nan 8.250 nan 0.000 0.452 67 N N -0.064 118.256 118.700 -0.634 0.000 2.572 67 N HA 0.153 4.893 4.740 -0.001 0.000 0.287 67 N C -2.621 172.500 175.510 -0.648 0.000 1.136 67 N CA -1.590 51.050 53.050 -0.683 0.000 0.900 67 N CB 1.895 39.968 38.487 -0.691 0.000 1.484 67 N HN -0.286 nan 8.380 nan 0.000 0.526 68 P HA -0.016 nan 4.420 nan 0.000 0.218 68 P C 0.926 178.022 177.300 -0.340 0.000 1.148 68 P CA 1.198 64.040 63.100 -0.430 0.000 0.822 68 P CB 0.001 31.344 31.700 -0.594 0.000 0.784 69 F N -0.941 118.821 119.950 -0.313 0.000 2.502 69 F HA 0.158 4.685 4.527 -0.000 0.000 0.298 69 F C 1.837 177.573 175.800 -0.108 0.000 1.111 69 F CA 0.789 58.685 58.000 -0.173 0.000 1.445 69 F CB -0.951 37.912 39.000 -0.229 0.000 1.081 69 F HN -0.004 nan 8.300 nan 0.000 0.558 70 G N 1.389 110.075 108.800 -0.191 0.000 2.198 70 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 70 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 70 G C -0.124 174.773 174.900 -0.005 0.000 1.025 70 G CA 0.097 44.930 45.100 -0.445 0.000 0.769 70 G HN 0.317 nan 8.290 nan 0.000 0.507 71 L N -0.653 120.613 121.223 0.071 0.000 2.319 71 L HA 0.839 5.179 4.340 -0.001 0.000 0.267 71 L C 0.860 177.900 176.870 0.283 0.000 1.011 71 L CA -1.579 53.351 54.840 0.149 0.000 0.818 71 L CB 1.847 43.931 42.059 0.042 0.000 1.316 71 L HN 0.171 nan 8.230 nan 0.000 0.432 72 V N -1.241 118.808 119.914 0.225 0.000 2.834 72 V HA 0.655 4.774 4.120 -0.001 0.000 0.313 72 V C -2.466 173.757 176.094 0.214 0.000 1.060 72 V CA -2.073 60.379 62.300 0.253 0.000 0.989 72 V CB 0.888 32.805 31.823 0.156 0.000 1.041 72 V HN 0.585 nan 8.190 nan 0.000 0.459 73 P HA 0.496 nan 4.420 nan 0.000 0.277 73 P C -0.975 176.508 177.300 0.305 0.000 1.240 73 P CA -0.338 62.918 63.100 0.259 0.000 0.798 73 P CB 1.300 33.132 31.700 0.220 0.000 0.979 74 V N 3.009 123.149 119.914 0.377 0.000 2.638 74 V HA 0.345 4.465 4.120 -0.001 0.000 0.306 74 V C 0.107 176.435 176.094 0.391 0.000 1.052 74 V CA -0.707 61.822 62.300 0.381 0.000 0.885 74 V CB 1.828 33.877 31.823 0.377 0.000 0.999 74 V HN 0.386 nan 8.190 nan 0.000 0.424 75 L N 3.665 125.047 121.223 0.266 0.000 2.307 75 L HA 0.632 4.971 4.340 -0.001 0.000 0.282 75 L C 0.038 177.045 176.870 0.227 0.000 1.051 75 L CA -0.191 54.780 54.840 0.219 0.000 0.804 75 L CB 1.570 43.717 42.059 0.145 0.000 1.197 75 L HN 0.714 nan 8.230 nan 0.000 0.431 76 E N 2.992 123.339 120.200 0.244 0.000 2.244 76 E HA 0.206 4.556 4.350 -0.001 0.000 0.260 76 E C -1.128 175.567 176.600 0.159 0.000 0.884 76 E CA -0.737 55.794 56.400 0.218 0.000 0.777 76 E CB 1.365 31.280 29.700 0.359 0.000 1.197 76 E HN 0.701 nan 8.360 nan 0.000 0.416 77 N N 1.467 120.249 118.700 0.137 0.000 2.405 77 N HA 0.033 4.773 4.740 -0.001 0.000 0.269 77 N C 0.764 176.342 175.510 0.114 0.000 1.249 77 N CA -0.029 53.114 53.050 0.155 0.000 0.974 77 N CB 0.738 39.344 38.487 0.199 0.000 1.204 77 N HN 0.302 nan 8.380 nan 0.000 0.565 78 S N -1.894 113.870 115.700 0.107 0.000 2.522 78 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 78 S C 0.999 175.634 174.600 0.059 0.000 0.986 78 S CA 0.394 58.639 58.200 0.075 0.000 0.929 78 S CB -0.366 62.875 63.200 0.068 0.000 0.769 78 S HN 0.565 nan 8.310 nan 0.000 0.529 79 Q N 0.998 120.836 119.800 0.063 0.000 2.444 79 Q HA 0.365 4.705 4.340 -0.001 0.000 0.206 79 Q C 1.512 177.537 176.000 0.043 0.000 0.948 79 Q CA 0.654 56.486 55.803 0.047 0.000 0.946 79 Q CB -0.424 28.342 28.738 0.047 0.000 1.027 79 Q HN 0.733 nan 8.270 nan 0.000 0.513 80 G N -0.069 108.763 108.800 0.054 0.000 2.143 80 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.249 80 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.249 80 G C -0.186 174.742 174.900 0.046 0.000 0.981 80 G CA -0.044 45.087 45.100 0.053 0.000 0.665 80 G HN 0.361 nan 8.290 nan 0.000 0.528 81 Q N -0.527 119.293 119.800 0.035 0.000 2.327 81 Q HA 0.639 4.979 4.340 -0.001 0.000 0.254 81 Q C 0.300 176.298 176.000 -0.004 0.000 0.952 81 Q CA 0.091 55.892 55.803 -0.003 0.000 0.884 81 Q CB 1.087 29.802 28.738 -0.039 0.000 1.224 81 Q HN 0.445 nan 8.270 nan 0.000 0.422 82 L N 3.469 124.680 121.223 -0.019 0.000 2.322 82 L HA 0.577 4.917 4.340 -0.001 0.000 0.281 82 L C -0.751 176.068 176.870 -0.085 0.000 1.014 82 L CA -0.570 54.276 54.840 0.011 0.000 0.815 82 L CB 1.216 43.315 42.059 0.067 0.000 1.247 82 L HN 0.521 nan 8.230 nan 0.000 0.421 83 I N 3.321 123.847 120.570 -0.074 0.000 2.500 83 I HA 0.337 4.506 4.170 -0.001 0.000 0.286 83 I C -0.791 175.307 176.117 -0.031 0.000 1.063 83 I CA -0.465 60.718 61.300 -0.196 0.000 1.062 83 I CB 1.320 39.152 38.000 -0.280 0.000 1.223 83 I HN 0.404 nan 8.210 nan 0.000 0.435 84 Y N 3.068 123.393 120.300 0.042 0.000 2.675 84 Y HA 0.820 5.370 4.550 -0.001 0.000 0.328 84 Y C -0.350 175.601 175.900 0.084 0.000 1.092 84 Y CA -1.630 56.517 58.100 0.079 0.000 1.190 84 Y CB 0.837 39.347 38.460 0.082 0.000 1.350 84 Y HN 0.421 nan 8.280 nan 0.000 0.525 85 E N -0.084 120.320 120.200 0.341 0.000 7.439 85 E HA -0.161 4.189 4.350 -0.001 0.000 0.300 85 E C 0.763 177.462 176.600 0.166 0.000 0.813 85 E CA 0.524 57.033 56.400 0.181 0.000 1.419 85 E CB -0.908 28.871 29.700 0.133 0.000 0.921 85 E HN 0.944 nan 8.360 nan 0.000 0.266 86 S N 2.060 117.880 115.700 0.200 0.000 2.380 86 S HA -0.262 4.208 4.470 -0.001 0.000 0.229 86 S C 1.849 176.582 174.600 0.221 0.000 1.043 86 S CA 1.655 60.008 58.200 0.254 0.000 1.038 86 S CB -0.149 63.291 63.200 0.401 0.000 0.872 86 S HN 0.747 nan 8.310 nan 0.000 0.456 87 A N 1.771 124.715 122.820 0.208 0.000 1.972 87 A HA 0.128 4.448 4.320 -0.001 0.000 0.219 87 A C 2.253 179.918 177.584 0.135 0.000 1.169 87 A CA 1.370 53.510 52.037 0.171 0.000 0.635 87 A CB -0.756 18.333 19.000 0.149 0.000 0.810 87 A HN 0.629 nan 8.150 nan 0.000 0.446 88 I N 0.263 120.902 120.570 0.115 0.000 2.286 88 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 88 I C 2.859 179.055 176.117 0.131 0.000 1.104 88 I CA 1.761 63.115 61.300 0.091 0.000 1.397 88 I CB -0.955 37.059 38.000 0.024 0.000 1.072 88 I HN 0.521 nan 8.210 nan 0.000 0.417 89 T N -1.090 113.546 114.554 0.137 0.000 2.720 89 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 89 T C 2.010 176.832 174.700 0.205 0.000 1.037 89 T CA 1.488 63.693 62.100 0.176 0.000 1.144 89 T CB -1.063 67.901 68.868 0.160 0.000 0.864 89 T HN 0.353 nan 8.240 nan 0.000 0.444 90 C N 1.452 120.848 119.300 0.161 0.000 2.446 90 C HA 0.075 4.534 4.460 -0.001 0.000 0.277 90 C C 2.853 177.916 174.990 0.122 0.000 1.275 90 C CA 0.794 59.889 59.018 0.128 0.000 1.727 90 C CB -1.142 26.677 27.740 0.132 0.000 2.010 90 C HN 0.728 nan 8.230 nan 0.000 0.486 91 E N -0.387 119.894 120.200 0.134 0.000 2.106 91 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 91 E C 1.949 178.632 176.600 0.137 0.000 0.984 91 E CA 1.154 57.623 56.400 0.115 0.000 0.806 91 E CB -0.290 29.472 29.700 0.104 0.000 0.750 91 E HN 0.757 nan 8.360 nan 0.000 0.458 92 Y N 1.275 121.614 120.300 0.065 0.000 2.128 92 Y HA -0.221 4.328 4.550 -0.000 0.000 0.284 92 Y C 1.887 177.863 175.900 0.127 0.000 1.154 92 Y CA 1.800 59.947 58.100 0.078 0.000 1.149 92 Y CB -0.319 38.184 38.460 0.073 0.000 0.976 92 Y HN 0.019 nan 8.280 nan 0.000 0.505 93 L N -0.096 121.158 121.223 0.051 0.000 2.046 93 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 93 L C 2.194 179.076 176.870 0.020 0.000 1.077 93 L CA 1.814 56.658 54.840 0.007 0.000 0.747 93 L CB -0.695 41.357 42.059 -0.013 0.000 0.896 93 L HN 0.221 nan 8.230 nan 0.000 0.432 94 D N -0.019 120.388 120.400 0.011 0.000 2.144 94 D HA -0.187 4.453 4.640 -0.001 0.000 0.199 94 D C 2.092 178.390 176.300 -0.003 0.000 0.984 94 D CA 1.233 55.242 54.000 0.016 0.000 0.834 94 D CB 0.213 41.031 40.800 0.030 0.000 0.955 94 D HN 0.323 nan 8.370 nan 0.000 0.465 95 E N -0.543 119.631 120.200 -0.044 0.000 2.086 95 E HA 0.041 4.391 4.350 -0.001 0.000 0.190 95 E C 1.930 178.448 176.600 -0.137 0.000 0.975 95 E CA 0.756 57.116 56.400 -0.067 0.000 0.813 95 E CB -0.014 29.660 29.700 -0.045 0.000 0.768 95 E HN 0.264 nan 8.360 nan 0.000 0.457 96 A N 0.158 122.812 122.820 -0.278 0.000 2.169 96 A HA 0.014 4.334 4.320 -0.001 0.000 0.212 96 A C 0.135 177.418 177.584 -0.503 0.000 1.153 96 A CA 0.583 52.352 52.037 -0.448 0.000 0.756 96 A CB -0.009 18.460 19.000 -0.885 0.000 0.813 96 A HN 0.125 nan 8.150 nan 0.000 0.471 97 Y N -0.336 119.857 120.300 -0.178 0.000 2.509 97 Y HA 0.479 5.029 4.550 -0.001 0.000 0.341 97 Y C -2.098 173.759 175.900 -0.072 0.000 1.038 97 Y CA -2.468 55.566 58.100 -0.109 0.000 1.089 97 Y CB 1.579 39.978 38.460 -0.102 0.000 1.241 97 Y HN 0.038 nan 8.280 nan 0.000 0.468 98 P HA 0.513 nan 4.420 nan 0.000 0.282 98 P C -0.024 177.305 177.300 0.049 0.000 1.287 98 P CA 0.126 63.251 63.100 0.042 0.000 0.792 98 P CB 1.244 32.962 31.700 0.030 0.000 1.163 99 G N -0.324 108.491 108.800 0.025 0.000 2.526 99 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.250 99 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.250 99 G C -0.926 173.981 174.900 0.012 0.000 1.289 99 G CA -0.376 44.735 45.100 0.018 0.000 0.947 99 G HN 0.867 nan 8.290 nan 0.000 0.517 100 K N 0.523 120.927 120.400 0.007 0.000 2.491 100 K HA 0.274 4.593 4.320 -0.001 0.000 0.279 100 K C -0.018 176.588 176.600 0.011 0.000 1.026 100 K CA 0.048 56.338 56.287 0.006 0.000 1.070 100 K CB 0.541 33.043 32.500 0.002 0.000 0.887 100 K HN 0.356 nan 8.250 nan 0.000 0.481 101 K N 3.667 124.075 120.400 0.012 0.000 2.298 101 K HA 0.090 4.410 4.320 -0.001 0.000 0.280 101 K C 0.968 177.583 176.600 0.025 0.000 1.032 101 K CA -0.100 56.197 56.287 0.017 0.000 0.958 101 K CB 1.012 33.521 32.500 0.015 0.000 0.978 101 K HN 0.672 nan 8.250 nan 0.000 0.472 102 L N 2.130 123.375 121.223 0.037 0.000 2.270 102 L HA 0.072 4.412 4.340 -0.001 0.000 0.210 102 L C 0.789 177.691 176.870 0.052 0.000 1.104 102 L CA 0.521 55.398 54.840 0.062 0.000 0.804 102 L CB 0.081 42.199 42.059 0.097 0.000 0.937 102 L HN 0.352 nan 8.230 nan 0.000 0.450 103 L N 0.178 121.426 121.223 0.041 0.000 2.325 103 L HA 0.338 4.677 4.340 -0.001 0.000 0.279 103 L C -2.059 174.825 176.870 0.024 0.000 1.054 103 L CA -2.019 52.841 54.840 0.034 0.000 0.804 103 L CB 1.082 43.162 42.059 0.034 0.000 1.200 103 L HN -0.201 nan 8.230 nan 0.000 0.436 104 P HA 0.018 nan 4.420 nan 0.000 0.269 104 P C -0.187 177.125 177.300 0.020 0.000 1.209 104 P CA -0.162 62.950 63.100 0.019 0.000 0.776 104 P CB 0.794 32.503 31.700 0.014 0.000 0.876 105 D N 0.463 120.877 120.400 0.023 0.000 2.162 105 D HA -0.098 4.541 4.640 -0.001 0.000 0.203 105 D C 0.153 176.471 176.300 0.030 0.000 0.967 105 D CA 0.752 54.766 54.000 0.024 0.000 0.840 105 D CB -0.375 40.438 40.800 0.022 0.000 0.972 105 D HN 0.430 nan 8.370 nan 0.000 0.482 106 D N -0.723 119.701 120.400 0.039 0.000 2.424 106 D HA 0.032 4.672 4.640 -0.001 0.000 0.244 106 D C -1.658 174.677 176.300 0.059 0.000 1.134 106 D CA -1.272 52.762 54.000 0.057 0.000 0.881 106 D CB 1.565 42.413 40.800 0.080 0.000 1.191 106 D HN -0.079 nan 8.370 nan 0.000 0.445 107 P HA -0.171 nan 4.420 nan 0.000 0.215 107 P C 0.932 178.282 177.300 0.082 0.000 1.157 107 P CA 1.048 64.187 63.100 0.066 0.000 0.868 107 P CB -0.129 31.614 31.700 0.071 0.000 0.788 108 Y N 1.243 121.553 120.300 0.017 0.000 2.181 108 Y HA -0.192 4.357 4.550 -0.001 0.000 0.288 108 Y C 2.049 177.961 175.900 0.020 0.000 1.146 108 Y CA 1.645 59.755 58.100 0.017 0.000 1.164 108 Y CB -0.698 37.771 38.460 0.015 0.000 0.982 108 Y HN 0.007 nan 8.280 nan 0.000 0.515 109 E N 0.098 120.264 120.200 -0.057 0.000 2.072 109 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 109 E C 2.195 178.705 176.600 -0.151 0.000 0.985 109 E CA 1.142 57.460 56.400 -0.137 0.000 0.801 109 E CB -0.206 29.505 29.700 0.017 0.000 0.750 109 E HN 0.420 nan 8.360 nan 0.000 0.452 110 K N 0.755 121.109 120.400 -0.078 0.000 2.063 110 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 110 K C 2.203 178.746 176.600 -0.095 0.000 1.048 110 K CA 1.142 57.396 56.287 -0.056 0.000 0.928 110 K CB -0.118 32.373 32.500 -0.015 0.000 0.713 110 K HN 0.060 nan 8.250 nan 0.000 0.442 111 A N 0.752 123.490 122.820 -0.136 0.000 1.933 111 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 111 A C 2.427 179.881 177.584 -0.217 0.000 1.175 111 A CA 1.774 53.723 52.037 -0.146 0.000 0.628 111 A CB -1.190 17.741 19.000 -0.115 0.000 0.814 111 A HN 0.640 nan 8.150 nan 0.000 0.444 112 C N -0.561 118.501 119.300 -0.397 0.000 2.429 112 C HA -0.144 4.316 4.460 -0.001 0.000 0.277 112 C C 2.737 177.627 174.990 -0.167 0.000 1.262 112 C CA 1.608 60.414 59.018 -0.352 0.000 1.733 112 C CB -1.431 26.010 27.740 -0.498 0.000 2.010 112 C HN 0.673 nan 8.230 nan 0.000 0.483 113 Q N 0.122 119.845 119.800 -0.128 0.000 2.084 113 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 113 Q C 2.283 178.248 176.000 -0.058 0.000 0.978 113 Q CA 1.648 57.411 55.803 -0.067 0.000 0.844 113 Q CB -0.187 28.532 28.738 -0.032 0.000 0.898 113 Q HN 0.690 nan 8.270 nan 0.000 0.426 114 K N 0.126 120.494 120.400 -0.054 0.000 2.147 114 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 114 K C 2.013 178.591 176.600 -0.036 0.000 1.049 114 K CA 1.184 57.453 56.287 -0.031 0.000 0.936 114 K CB -0.012 32.475 32.500 -0.022 0.000 0.722 114 K HN 0.193 nan 8.250 nan 0.000 0.446 115 M N 0.172 119.737 119.600 -0.058 0.000 2.200 115 M HA -0.090 4.390 4.480 -0.001 0.000 0.265 115 M C 2.001 178.269 176.300 -0.053 0.000 1.066 115 M CA 1.314 56.585 55.300 -0.048 0.000 1.127 115 M CB -0.116 32.454 32.600 -0.051 0.000 1.379 115 M HN 0.114 nan 8.290 nan 0.000 0.420 116 I N 0.044 120.567 120.570 -0.079 0.000 2.179 116 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 116 I C 2.370 178.426 176.117 -0.102 0.000 1.088 116 I CA 0.999 62.223 61.300 -0.126 0.000 1.357 116 I CB -0.420 37.464 38.000 -0.193 0.000 1.051 116 I HN 0.259 nan 8.210 nan 0.000 0.409 117 L N 1.141 122.326 121.223 -0.064 0.000 2.127 117 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 117 L C 2.361 179.265 176.870 0.057 0.000 1.089 117 L CA 1.900 56.743 54.840 0.004 0.000 0.757 117 L CB -0.545 41.525 42.059 0.018 0.000 0.899 117 L HN 0.177 nan 8.230 nan 0.000 0.434 118 E N -0.487 119.720 120.200 0.010 0.000 2.107 118 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 118 E C 2.107 178.700 176.600 -0.011 0.000 0.982 118 E CA 1.317 57.716 56.400 -0.001 0.000 0.809 118 E CB -0.383 29.310 29.700 -0.013 0.000 0.756 118 E HN 0.571 nan 8.360 nan 0.000 0.459 119 L N -0.377 120.839 121.223 -0.012 0.000 2.127 119 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 119 L C 2.088 178.963 176.870 0.008 0.000 1.089 119 L CA 1.180 56.011 54.840 -0.016 0.000 0.757 119 L CB -0.388 41.650 42.059 -0.035 0.000 0.899 119 L HN 0.208 nan 8.230 nan 0.000 0.434 120 F N 0.078 119.950 119.950 -0.130 0.000 2.789 120 F HA -0.045 4.481 4.527 -0.001 0.000 0.300 120 F C 2.485 178.175 175.800 -0.184 0.000 1.132 120 F CA 0.543 58.461 58.000 -0.137 0.000 1.404 120 F CB -0.087 38.825 39.000 -0.147 0.000 1.114 120 F HN 0.058 nan 8.300 nan 0.000 0.584 121 S N -0.108 115.478 115.700 -0.191 0.000 2.447 121 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 121 S C 1.808 176.187 174.600 -0.368 0.000 1.006 121 S CA 0.925 58.981 58.200 -0.240 0.000 0.957 121 S CB -0.545 62.593 63.200 -0.103 0.000 0.773 121 S HN 0.532 nan 8.310 nan 0.000 0.507 122 K N 0.691 120.857 120.400 -0.390 0.000 2.296 122 K HA 0.138 4.458 4.320 -0.001 0.000 0.200 122 K C 1.911 178.191 176.600 -0.534 0.000 1.048 122 K CA 0.835 56.892 56.287 -0.384 0.000 0.966 122 K CB -0.272 32.035 32.500 -0.322 0.000 0.754 122 K HN 0.265 nan 8.250 nan 0.000 0.466 123 V N 1.831 121.273 119.914 -0.787 0.000 2.343 123 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 123 V C -1.017 174.665 176.094 -0.686 0.000 1.051 123 V CA 1.765 63.571 62.300 -0.823 0.000 1.036 123 V CB -1.165 30.034 31.823 -1.040 0.000 0.654 123 V HN 0.183 nan 8.190 nan 0.000 0.451 124 P HA -0.090 nan 4.420 nan 0.000 0.215 124 P C 2.018 179.238 177.300 -0.134 0.000 1.153 124 P CA 1.697 64.478 63.100 -0.530 0.000 0.853 124 P CB -0.093 31.274 31.700 -0.555 0.000 0.788 125 S N -0.419 115.179 115.700 -0.169 0.000 2.359 125 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 125 S C 1.889 176.384 174.600 -0.175 0.000 1.035 125 S CA 1.100 59.232 58.200 -0.114 0.000 1.018 125 S CB -1.293 61.828 63.200 -0.131 0.000 0.876 125 S HN 0.102 nan 8.310 nan 0.000 0.448 126 L N 1.085 122.126 121.223 -0.302 0.000 2.051 126 L HA -0.162 4.178 4.340 -0.001 0.000 0.214 126 L C 2.353 179.165 176.870 -0.097 0.000 1.076 126 L CA 1.168 55.766 54.840 -0.402 0.000 0.758 126 L CB -0.760 40.729 42.059 -0.951 0.000 0.890 126 L HN 0.235 nan 8.230 nan 0.000 0.433 127 V N -0.150 119.764 119.914 0.000 0.000 2.358 127 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 127 V C 2.602 178.528 176.094 -0.279 0.000 1.047 127 V CA 1.910 64.245 62.300 0.059 0.000 1.035 127 V CB -1.122 30.765 31.823 0.105 0.000 0.658 127 V HN 0.573 nan 8.190 nan 0.000 0.452 128 G N -0.504 108.056 108.800 -0.400 0.000 2.433 128 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 128 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 128 G C 1.867 176.638 174.900 -0.216 0.000 1.186 128 G CA 1.225 46.013 45.100 -0.521 0.000 0.779 128 G HN 0.504 nan 8.290 nan 0.000 0.543 129 S N 0.170 115.802 115.700 -0.114 0.000 2.368 129 S HA -0.081 4.389 4.470 -0.001 0.000 0.225 129 S C 1.890 176.440 174.600 -0.083 0.000 1.030 129 S CA 1.092 59.242 58.200 -0.083 0.000 0.999 129 S CB -0.353 62.793 63.200 -0.089 0.000 0.844 129 S HN 0.410 nan 8.310 nan 0.000 0.459 130 F N 1.993 121.851 119.950 -0.153 0.000 2.186 130 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 130 F C 1.767 177.435 175.800 -0.219 0.000 1.090 130 F CA 1.163 59.065 58.000 -0.162 0.000 1.307 130 F CB -0.212 38.793 39.000 0.008 0.000 1.019 130 F HN 0.111 nan 8.300 nan 0.000 0.489 131 I N 0.124 120.653 120.570 -0.068 0.000 2.439 131 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 131 I C 1.612 177.656 176.117 -0.122 0.000 1.139 131 I CA 0.933 62.187 61.300 -0.077 0.000 1.438 131 I CB -0.347 37.671 38.000 0.030 0.000 1.085 131 I HN -0.009 nan 8.210 nan 0.000 0.427 132 R N 0.894 121.327 120.500 -0.112 0.000 2.391 132 R HA 0.105 4.445 4.340 -0.001 0.000 0.249 132 R C 0.463 176.684 176.300 -0.133 0.000 0.957 132 R CA -0.064 55.994 56.100 -0.070 0.000 1.093 132 R CB -0.145 30.151 30.300 -0.007 0.000 1.156 132 R HN 0.280 nan 8.270 nan 0.000 0.526 133 S N -0.337 115.200 115.700 -0.272 0.000 2.499 133 S HA 0.095 4.565 4.470 -0.001 0.000 0.279 133 S C 0.792 175.291 174.600 -0.168 0.000 1.219 133 S CA -0.794 57.238 58.200 -0.280 0.000 1.062 133 S CB 2.453 65.358 63.200 -0.492 0.000 0.978 133 S HN 0.282 nan 8.310 nan 0.000 0.489 134 Q N 2.887 122.648 119.800 -0.066 0.000 2.159 134 Q HA 0.018 4.357 4.340 -0.001 0.000 0.194 134 Q C 0.619 176.655 176.000 0.059 0.000 0.968 134 Q CA 0.180 55.988 55.803 0.008 0.000 0.837 134 Q CB -0.140 28.598 28.738 0.001 0.000 0.920 134 Q HN 0.802 nan 8.270 nan 0.000 0.485 135 N N 1.242 119.961 118.700 0.031 0.000 2.329 135 N HA -0.138 4.602 4.740 -0.001 0.000 0.237 135 N C 0.439 176.039 175.510 0.151 0.000 1.258 135 N CA 0.822 53.906 53.050 0.056 0.000 0.866 135 N CB 0.710 39.210 38.487 0.022 0.000 1.102 135 N HN 0.332 nan 8.380 nan 0.000 0.440 136 K N 0.692 121.166 120.400 0.122 0.000 2.334 136 K HA 0.125 4.444 4.320 -0.001 0.000 0.195 136 K C 0.823 177.506 176.600 0.139 0.000 1.045 136 K CA 0.408 56.785 56.287 0.150 0.000 1.004 136 K CB 0.161 32.668 32.500 0.012 0.000 0.837 136 K HN 0.334 nan 8.250 nan 0.000 0.510 137 E N 1.780 122.029 120.200 0.082 0.000 2.268 137 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 137 E C 1.058 177.699 176.600 0.068 0.000 0.995 137 E CA 1.127 57.564 56.400 0.061 0.000 0.836 137 E CB -0.103 29.615 29.700 0.030 0.000 0.763 137 E HN 0.314 nan 8.360 nan 0.000 0.491 138 D N -0.454 119.986 120.400 0.067 0.000 2.088 138 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 138 D C 1.609 177.945 176.300 0.060 0.000 0.983 138 D CA 1.133 55.139 54.000 0.009 0.000 0.846 138 D CB -0.701 40.044 40.800 -0.092 0.000 0.992 138 D HN 0.199 nan 8.370 nan 0.000 0.448 139 Y N 1.399 121.699 120.300 0.000 0.000 2.108 139 Y HA -0.351 4.198 4.550 -0.000 0.000 0.274 139 Y C 2.483 178.485 175.900 0.169 0.000 1.229 139 Y CA 1.822 59.991 58.100 0.114 0.000 1.129 139 Y CB -0.842 37.660 38.460 0.070 0.000 0.946 139 Y HN -0.003 nan 8.280 nan 0.000 0.509 140 A N -0.094 122.872 122.820 0.243 0.000 1.858 140 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 140 A C 2.628 180.272 177.584 0.100 0.000 1.190 140 A CA 1.938 54.063 52.037 0.147 0.000 0.617 140 A CB -1.593 17.463 19.000 0.093 0.000 0.827 140 A HN 0.498 nan 8.150 nan 0.000 0.443 141 G N -0.059 108.782 108.800 0.068 0.000 2.491 141 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 141 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 141 G C 1.395 176.303 174.900 0.013 0.000 1.180 141 G CA 1.228 46.340 45.100 0.021 0.000 0.774 141 G HN 0.317 nan 8.290 nan 0.000 0.562 142 L N 0.747 122.003 121.223 0.056 0.000 2.012 142 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 142 L C 2.765 179.715 176.870 0.134 0.000 1.073 142 L CA 1.796 56.676 54.840 0.067 0.000 0.748 142 L CB -1.294 40.918 42.059 0.256 0.000 0.891 142 L HN 0.299 nan 8.230 nan 0.000 0.431 143 K N -0.345 120.196 120.400 0.234 0.000 2.152 143 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 143 K C 2.016 178.658 176.600 0.069 0.000 1.048 143 K CA 1.255 57.656 56.287 0.191 0.000 0.933 143 K CB -0.038 32.544 32.500 0.137 0.000 0.721 143 K HN 0.135 nan 8.250 nan 0.000 0.447 144 E N 1.082 121.290 120.200 0.014 0.000 2.106 144 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 144 E C 1.599 178.131 176.600 -0.114 0.000 0.984 144 E CA 1.222 57.592 56.400 -0.050 0.000 0.806 144 E CB 0.126 29.801 29.700 -0.040 0.000 0.750 144 E HN 0.139 nan 8.360 nan 0.000 0.458 145 E N -0.494 119.602 120.200 -0.172 0.000 2.152 145 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 145 E C 1.902 178.229 176.600 -0.456 0.000 0.983 145 E CA 0.638 56.848 56.400 -0.316 0.000 0.818 145 E CB -0.409 29.046 29.700 -0.408 0.000 0.758 145 E HN 0.380 nan 8.360 nan 0.000 0.467 146 F N 1.146 120.856 119.950 -0.400 0.000 2.186 146 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 146 F C 2.442 177.843 175.800 -0.665 0.000 1.090 146 F CA 0.896 58.454 58.000 -0.736 0.000 1.307 146 F CB -0.012 38.564 39.000 -0.707 0.000 1.019 146 F HN -0.070 nan 8.300 nan 0.000 0.489 147 R N 0.883 121.296 120.500 -0.146 0.000 2.073 147 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 147 R C 2.097 178.422 176.300 0.042 0.000 1.134 147 R CA 1.103 57.159 56.100 -0.072 0.000 0.952 147 R CB -0.781 29.358 30.300 -0.269 0.000 0.850 147 R HN 0.281 nan 8.270 nan 0.000 0.433 148 K N 0.936 121.293 120.400 -0.072 0.000 2.020 148 K HA -0.163 4.157 4.320 -0.001 0.000 0.212 148 K C 1.860 178.450 176.600 -0.017 0.000 1.050 148 K CA 1.217 57.477 56.287 -0.044 0.000 0.929 148 K CB -0.173 32.261 32.500 -0.110 0.000 0.714 148 K HN 0.177 nan 8.250 nan 0.000 0.443 149 E N 0.298 120.419 120.200 -0.131 0.000 2.106 149 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 149 E C 2.155 178.858 176.600 0.172 0.000 0.984 149 E CA 0.919 57.264 56.400 -0.092 0.000 0.806 149 E CB -0.363 29.166 29.700 -0.285 0.000 0.750 149 E HN 0.405 nan 8.360 nan 0.000 0.458 150 F N 1.052 121.085 119.950 0.139 0.000 2.186 150 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 150 F C 2.485 178.348 175.800 0.106 0.000 1.090 150 F CA 0.825 58.932 58.000 0.177 0.000 1.307 150 F CB -0.205 38.944 39.000 0.248 0.000 1.019 150 F HN 0.001 nan 8.300 nan 0.000 0.489 151 T N 0.023 114.783 114.554 0.343 0.000 2.788 151 T HA -0.190 4.160 4.350 -0.001 0.000 0.268 151 T C 1.754 176.533 174.700 0.131 0.000 1.044 151 T CA 1.203 63.428 62.100 0.208 0.000 1.139 151 T CB -0.220 68.790 68.868 0.235 0.000 0.867 151 T HN 0.192 nan 8.240 nan 0.000 0.454 152 K N 0.638 121.110 120.400 0.119 0.000 2.009 152 K HA 0.004 4.323 4.320 -0.001 0.000 0.210 152 K C 2.224 178.863 176.600 0.064 0.000 1.049 152 K CA 1.158 57.487 56.287 0.069 0.000 0.929 152 K CB -0.389 32.134 32.500 0.038 0.000 0.714 152 K HN 0.255 nan 8.250 nan 0.000 0.440 153 L N 0.608 121.888 121.223 0.095 0.000 2.079 153 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 153 L C 2.547 179.463 176.870 0.076 0.000 1.081 153 L CA 1.297 56.156 54.840 0.031 0.000 0.752 153 L CB -0.322 41.772 42.059 0.058 0.000 0.896 153 L HN 0.267 nan 8.230 nan 0.000 0.433 154 E N -0.226 120.031 120.200 0.094 0.000 2.046 154 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 154 E C 1.911 178.546 176.600 0.057 0.000 0.982 154 E CA 1.431 57.871 56.400 0.067 0.000 0.800 154 E CB 0.107 29.819 29.700 0.020 0.000 0.756 154 E HN 0.213 nan 8.360 nan 0.000 0.449 155 V N -0.107 119.840 119.914 0.055 0.000 2.672 155 V HA -0.012 4.108 4.120 -0.001 0.000 0.242 155 V C 1.913 178.032 176.094 0.042 0.000 1.059 155 V CA 0.494 62.821 62.300 0.045 0.000 1.081 155 V CB -0.193 31.658 31.823 0.047 0.000 0.752 155 V HN 0.216 nan 8.190 nan 0.000 0.472 156 L N 0.939 122.187 121.223 0.040 0.000 2.291 156 L HA 0.047 4.387 4.340 -0.001 0.000 0.214 156 L C 1.447 178.338 176.870 0.035 0.000 1.120 156 L CA 1.407 56.266 54.840 0.031 0.000 0.799 156 L CB -1.184 40.887 42.059 0.020 0.000 0.925 156 L HN 0.589 nan 8.230 nan 0.000 0.446 157 T N -3.560 111.023 114.554 0.048 0.000 2.845 157 T HA 0.220 4.570 4.350 -0.001 0.000 0.288 157 T C 1.282 176.023 174.700 0.068 0.000 0.980 157 T CA -0.736 61.406 62.100 0.070 0.000 1.071 157 T CB 1.042 69.990 68.868 0.132 0.000 0.941 157 T HN 0.025 nan 8.240 nan 0.000 0.487 158 N N 2.419 121.156 118.700 0.062 0.000 2.116 158 N HA -0.232 4.507 4.740 -0.001 0.000 0.178 158 N C 0.407 175.935 175.510 0.030 0.000 0.884 158 N CA 1.971 55.048 53.050 0.045 0.000 0.882 158 N CB -0.480 38.034 38.487 0.044 0.000 1.026 158 N HN 0.936 nan 8.380 nan 0.000 0.875 159 K N -0.313 120.097 120.400 0.017 0.000 2.482 159 K HA 0.470 4.790 4.320 -0.001 0.000 0.251 159 K C -0.771 175.815 176.600 -0.024 0.000 0.936 159 K CA -0.707 55.586 56.287 0.010 0.000 0.791 159 K CB 2.350 34.863 32.500 0.021 0.000 1.213 159 K HN -0.131 nan 8.250 nan 0.000 0.428 160 K N 1.093 121.483 120.400 -0.017 0.000 2.414 160 K HA 0.071 4.391 4.320 -0.001 0.000 0.204 160 K C -0.273 176.304 176.600 -0.039 0.000 1.026 160 K CA -0.070 56.202 56.287 -0.025 0.000 1.108 160 K CB 1.162 33.657 32.500 -0.007 0.000 0.855 160 K HN 0.846 nan 8.250 nan 0.000 0.517 161 T N -3.615 110.905 114.554 -0.056 0.000 2.930 161 T HA 0.200 4.550 4.350 -0.001 0.000 0.290 161 T C 1.263 175.879 174.700 -0.140 0.000 1.052 161 T CA -0.694 61.370 62.100 -0.060 0.000 1.017 161 T CB 1.766 70.631 68.868 -0.005 0.000 1.137 161 T HN -0.133 nan 8.240 nan 0.000 0.511 162 T N 0.936 115.396 114.554 -0.155 0.000 2.652 162 T HA 0.055 4.405 4.350 -0.001 0.000 0.267 162 T C 0.292 174.683 174.700 -0.516 0.000 1.039 162 T CA 1.434 63.317 62.100 -0.361 0.000 1.153 162 T CB -0.571 68.050 68.868 -0.411 0.000 0.863 162 T HN 0.553 nan 8.240 nan 0.000 0.428 163 F N -1.175 118.713 119.950 -0.102 0.000 2.461 163 F HA 0.482 5.008 4.527 -0.001 0.000 0.332 163 F C 0.814 176.486 175.800 -0.214 0.000 1.073 163 F CA -1.473 56.477 58.000 -0.084 0.000 1.017 163 F CB 0.609 39.608 39.000 -0.001 0.000 1.301 163 F HN -0.118 nan 8.300 nan 0.000 0.492 164 F N -0.096 119.940 119.950 0.145 0.000 2.748 164 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 164 F C 1.992 177.791 175.800 -0.000 0.000 1.154 164 F CA 0.662 58.636 58.000 -0.043 0.000 1.446 164 F CB -0.090 38.796 39.000 -0.191 0.000 1.112 164 F HN 0.563 nan 8.300 nan 0.000 0.584 165 G N -0.807 108.109 108.800 0.193 0.000 3.062 165 G HA2 0.492 4.452 3.960 -0.001 0.000 0.228 165 G HA3 0.492 4.452 3.960 -0.001 0.000 0.228 165 G C 0.555 175.507 174.900 0.087 0.000 1.094 165 G CA 0.415 45.580 45.100 0.108 0.000 0.782 165 G HN 0.515 nan 8.290 nan 0.000 0.541 166 G N -0.047 108.820 108.800 0.111 0.000 2.356 166 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.266 166 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.266 166 G C -0.049 174.935 174.900 0.140 0.000 1.312 166 G CA -0.115 45.040 45.100 0.092 0.000 0.922 166 G HN -0.084 nan 8.290 nan 0.000 0.480 167 N N 0.332 119.100 118.700 0.112 0.000 2.396 167 N HA 0.039 4.778 4.740 -0.001 0.000 0.180 167 N C 1.159 176.830 175.510 0.269 0.000 1.028 167 N CA 1.414 54.550 53.050 0.143 0.000 0.893 167 N CB -0.012 38.518 38.487 0.071 0.000 0.967 167 N HN 0.748 nan 8.380 nan 0.000 0.440 168 S N -0.085 115.704 115.700 0.148 0.000 2.621 168 S HA 0.461 4.931 4.470 -0.001 0.000 0.302 168 S C 0.110 174.452 174.600 -0.430 0.000 1.093 168 S CA -0.926 57.247 58.200 -0.044 0.000 1.017 168 S CB 2.040 65.197 63.200 -0.072 0.000 1.077 168 S HN 0.110 nan 8.310 nan 0.000 0.517 169 I N 2.497 122.406 120.570 -1.101 0.000 2.692 169 I HA 0.284 4.453 4.170 -0.001 0.000 0.284 169 I C 0.369 176.163 176.117 -0.537 0.000 1.159 169 I CA 0.589 61.080 61.300 -1.348 0.000 1.423 169 I CB 0.570 37.729 38.000 -1.403 0.000 1.380 169 I HN 1.054 nan 8.210 nan 0.000 0.580 170 S N 5.775 121.252 115.700 -0.372 0.000 2.819 170 S HA 0.283 4.752 4.470 -0.001 0.000 0.299 170 S C 0.432 175.020 174.600 -0.021 0.000 1.192 170 S CA -0.744 57.385 58.200 -0.118 0.000 0.847 170 S CB 1.186 64.363 63.200 -0.039 0.000 1.224 170 S HN 0.725 nan 8.310 nan 0.000 0.537 171 M N 0.706 120.368 119.600 0.103 0.000 2.088 171 M HA -0.045 4.435 4.480 -0.001 0.000 0.256 171 M C 1.747 178.140 176.300 0.155 0.000 1.071 171 M CA 2.058 57.469 55.300 0.184 0.000 1.097 171 M CB -1.265 31.411 32.600 0.126 0.000 1.315 171 M HN 0.786 nan 8.290 nan 0.000 0.406 172 I N 0.735 121.359 120.570 0.090 0.000 2.248 172 I HA -0.329 3.840 4.170 -0.001 0.000 0.248 172 I C 1.686 177.864 176.117 0.102 0.000 1.107 172 I CA 1.996 63.334 61.300 0.064 0.000 1.373 172 I CB -0.841 37.180 38.000 0.035 0.000 1.055 172 I HN 0.448 nan 8.210 nan 0.000 0.418 173 D N -0.653 119.840 120.400 0.156 0.000 2.097 173 D HA -0.236 4.404 4.640 -0.001 0.000 0.197 173 D C 2.200 178.689 176.300 0.315 0.000 0.984 173 D CA 1.786 55.987 54.000 0.335 0.000 0.826 173 D CB -0.493 40.467 40.800 0.267 0.000 0.973 173 D HN 0.475 nan 8.370 nan 0.000 0.460 174 Y N 1.249 121.698 120.300 0.248 0.000 2.242 174 Y HA -0.071 4.479 4.550 -0.001 0.000 0.291 174 Y C 2.650 178.714 175.900 0.274 0.000 1.137 174 Y CA 0.189 58.429 58.100 0.235 0.000 1.181 174 Y CB -0.182 38.352 38.460 0.123 0.000 0.989 174 Y HN -0.109 nan 8.280 nan 0.000 0.527 175 L N 0.187 121.617 121.223 0.345 0.000 2.131 175 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 175 L C 2.111 179.107 176.870 0.210 0.000 1.092 175 L CA 1.522 56.518 54.840 0.260 0.000 0.759 175 L CB -0.508 41.639 42.059 0.147 0.000 0.903 175 L HN 0.435 nan 8.230 nan 0.000 0.435 176 I N -5.208 115.419 120.570 0.095 0.000 3.941 176 I HA -0.104 4.066 4.170 -0.001 0.000 0.321 176 I C 2.285 178.720 176.117 0.531 0.000 1.284 176 I CA -0.124 61.054 61.300 -0.202 0.000 1.226 176 I CB -0.446 37.111 38.000 -0.738 0.000 1.045 176 I HN 0.322 nan 8.210 nan 0.000 0.420 177 W N 4.040 125.630 121.300 0.483 0.000 2.315 177 W HA -0.141 4.519 4.660 -0.001 0.000 0.323 177 W C -0.953 175.808 176.519 0.403 0.000 1.233 177 W CA 2.122 59.776 57.345 0.516 0.000 1.267 177 W CB -1.701 27.941 29.460 0.303 0.000 1.160 177 W HN 0.119 nan 8.180 nan 0.000 0.474 178 P HA -0.263 nan 4.420 nan 0.000 0.219 178 P C 1.594 178.515 177.300 -0.632 0.000 1.158 178 P CA 2.940 65.742 63.100 -0.497 0.000 0.895 178 P CB -0.823 30.461 31.700 -0.694 0.000 0.792 179 W N -2.537 118.653 121.300 -0.182 0.000 2.436 179 W HA 0.011 4.671 4.660 -0.001 0.000 0.284 179 W C 2.098 178.383 176.519 -0.390 0.000 1.225 179 W CA 0.572 57.777 57.345 -0.232 0.000 1.271 179 W CB -1.090 28.355 29.460 -0.025 0.000 1.114 179 W HN -0.027 nan 8.180 nan 0.000 0.559 180 F N 0.880 120.794 119.950 -0.060 0.000 2.234 180 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 180 F C 2.408 177.826 175.800 -0.637 0.000 1.087 180 F CA 1.511 59.376 58.000 -0.224 0.000 1.340 180 F CB -0.774 38.259 39.000 0.055 0.000 1.031 180 F HN -0.115 nan 8.300 nan 0.000 0.500 181 E N 0.656 120.268 120.200 -0.980 0.000 2.153 181 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 181 E C 2.029 178.216 176.600 -0.687 0.000 0.988 181 E CA 0.985 56.820 56.400 -0.941 0.000 0.811 181 E CB 0.020 29.147 29.700 -0.954 0.000 0.746 181 E HN 0.389 nan 8.360 nan 0.000 0.466 182 R N -0.245 119.789 120.500 -0.776 0.000 2.275 182 R HA -0.023 4.317 4.340 -0.001 0.000 0.199 182 R C 2.097 178.070 176.300 -0.545 0.000 0.989 182 R CA -0.088 55.509 56.100 -0.838 0.000 1.016 182 R CB 0.030 29.824 30.300 -0.843 0.000 0.918 182 R HN 0.124 nan 8.270 nan 0.000 0.473 183 L N 1.445 122.417 121.223 -0.418 0.000 1.990 183 L HA -0.246 4.094 4.340 -0.001 0.000 0.213 183 L C 2.204 178.889 176.870 -0.308 0.000 1.072 183 L CA 1.866 56.508 54.840 -0.329 0.000 0.755 183 L CB -0.754 41.190 42.059 -0.191 0.000 0.889 183 L HN 0.163 nan 8.230 nan 0.000 0.432 184 E N -1.101 118.908 120.200 -0.319 0.000 2.065 184 E HA -0.293 4.057 4.350 -0.001 0.000 0.201 184 E C 2.181 178.583 176.600 -0.331 0.000 1.016 184 E CA 1.607 57.837 56.400 -0.283 0.000 0.818 184 E CB -0.209 29.295 29.700 -0.326 0.000 0.749 184 E HN 0.507 nan 8.360 nan 0.000 0.453 185 A N 0.220 122.663 122.820 -0.629 0.000 1.940 185 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 185 A C 2.051 179.592 177.584 -0.072 0.000 1.176 185 A CA 1.743 53.562 52.037 -0.364 0.000 0.631 185 A CB -0.446 18.300 19.000 -0.423 0.000 0.814 185 A HN 0.295 nan 8.150 nan 0.000 0.446 186 M N -1.242 118.285 119.600 -0.122 0.000 2.618 186 M HA 0.066 4.546 4.480 -0.001 0.000 0.240 186 M C -0.088 176.251 176.300 0.065 0.000 1.123 186 M CA 0.363 55.672 55.300 0.014 0.000 1.060 186 M CB 0.283 32.808 32.600 -0.127 0.000 1.535 186 M HN 0.122 nan 8.290 nan 0.000 0.507 187 K N 0.437 120.833 120.400 -0.007 0.000 3.218 187 K HA -0.127 4.192 4.320 -0.001 0.000 0.276 187 K C -0.157 176.403 176.600 -0.067 0.000 1.173 187 K CA 0.627 56.930 56.287 0.026 0.000 0.812 187 K CB -2.452 30.131 32.500 0.138 0.000 1.275 187 K HN 0.449 nan 8.250 nan 0.000 0.504 188 L N -0.851 120.254 121.223 -0.198 0.000 3.122 188 L HA 0.147 4.486 4.340 -0.001 0.000 0.274 188 L C 1.477 178.260 176.870 -0.144 0.000 1.222 188 L CA -0.316 54.355 54.840 -0.281 0.000 1.028 188 L CB 0.117 41.784 42.059 -0.652 0.000 1.386 188 L HN 0.039 nan 8.230 nan 0.000 0.578 189 N N 1.211 119.865 118.700 -0.076 0.000 2.348 189 N HA -0.188 4.551 4.740 -0.001 0.000 0.185 189 N C 1.520 177.055 175.510 0.043 0.000 1.019 189 N CA 1.266 54.310 53.050 -0.010 0.000 0.880 189 N CB 0.231 38.724 38.487 0.010 0.000 0.965 189 N HN 0.397 nan 8.380 nan 0.000 0.437 190 E N -1.257 118.967 120.200 0.040 0.000 2.435 190 E HA 0.003 4.352 4.350 -0.001 0.000 0.195 190 E C 1.238 177.920 176.600 0.136 0.000 1.029 190 E CA 0.203 56.649 56.400 0.078 0.000 0.865 190 E CB 0.032 29.767 29.700 0.058 0.000 0.833 190 E HN 0.458 nan 8.360 nan 0.000 0.510 191 C N 0.876 120.267 119.300 0.151 0.000 2.472 191 C HA -0.029 4.431 4.460 -0.001 0.000 0.278 191 C C 2.269 177.592 174.990 0.554 0.000 1.447 191 C CA 0.333 59.523 59.018 0.287 0.000 1.773 191 C CB -1.048 26.820 27.740 0.213 0.000 1.793 191 C HN 0.369 nan 8.230 nan 0.000 0.544 192 V N -2.750 117.380 119.914 0.361 0.000 3.444 192 V HA 0.201 4.321 4.120 -0.001 0.000 0.308 192 V C 1.103 177.292 176.094 0.158 0.000 1.371 192 V CA 0.833 63.273 62.300 0.234 0.000 1.141 192 V CB -0.615 31.252 31.823 0.073 0.000 1.037 192 V HN 0.227 nan 8.190 nan 0.000 0.433 193 D N 1.992 122.528 120.400 0.227 0.000 2.264 193 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 193 D C 1.940 178.348 176.300 0.179 0.000 0.966 193 D CA 1.766 55.864 54.000 0.164 0.000 0.864 193 D CB -0.158 40.729 40.800 0.145 0.000 0.933 193 D HN 0.856 nan 8.370 nan 0.000 0.499 194 H N -0.327 118.804 119.070 0.101 0.000 2.539 194 H HA 0.099 4.654 4.556 -0.001 0.000 0.269 194 H C -0.143 175.242 175.328 0.094 0.000 0.980 194 H CA 0.371 56.473 56.048 0.090 0.000 1.152 194 H CB -0.346 29.472 29.762 0.094 0.000 1.407 194 H HN -0.074 nan 8.280 nan 0.000 0.564 195 T N -0.734 113.650 114.554 -0.283 0.000 3.060 195 T HA 0.305 4.655 4.350 -0.001 0.000 0.367 195 T C -2.488 172.160 174.700 -0.087 0.000 1.229 195 T CA -1.927 60.026 62.100 -0.246 0.000 1.104 195 T CB 2.201 70.880 68.868 -0.315 0.000 1.083 195 T HN -0.132 nan 8.240 nan 0.000 0.524 196 P HA -0.056 nan 4.420 nan 0.000 0.214 196 P C 1.542 178.818 177.300 -0.041 0.000 1.162 196 P CA 1.112 64.195 63.100 -0.028 0.000 0.879 196 P CB 0.236 31.925 31.700 -0.019 0.000 0.786 197 K N -0.757 119.611 120.400 -0.052 0.000 1.991 197 K HA -0.156 4.164 4.320 -0.001 0.000 0.212 197 K C 2.044 178.598 176.600 -0.077 0.000 1.049 197 K CA 1.169 57.407 56.287 -0.081 0.000 0.932 197 K CB -1.213 31.230 32.500 -0.094 0.000 0.717 197 K HN -0.012 nan 8.250 nan 0.000 0.441 198 L N 2.223 123.412 121.223 -0.056 0.000 2.021 198 L HA -0.262 4.078 4.340 -0.001 0.000 0.215 198 L C 2.204 179.099 176.870 0.043 0.000 1.074 198 L CA 1.894 56.718 54.840 -0.027 0.000 0.760 198 L CB -0.461 41.569 42.059 -0.049 0.000 0.889 198 L HN 0.108 nan 8.230 nan 0.000 0.433 199 K N -1.024 119.381 120.400 0.010 0.000 2.097 199 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 199 K C 2.129 178.734 176.600 0.008 0.000 1.049 199 K CA 1.532 57.835 56.287 0.026 0.000 0.933 199 K CB -0.167 32.344 32.500 0.018 0.000 0.717 199 K HN 0.398 nan 8.250 nan 0.000 0.442 200 L N -0.615 120.593 121.223 -0.025 0.000 2.093 200 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 200 L C 2.276 179.076 176.870 -0.115 0.000 1.085 200 L CA 1.092 55.887 54.840 -0.074 0.000 0.755 200 L CB -0.498 41.504 42.059 -0.096 0.000 0.904 200 L HN 0.423 nan 8.230 nan 0.000 0.435 201 W N 0.935 122.053 121.300 -0.304 0.000 2.342 201 W HA -0.242 4.418 4.660 -0.001 0.000 0.297 201 W C 2.380 178.740 176.519 -0.265 0.000 1.213 201 W CA 1.487 58.592 57.345 -0.402 0.000 1.251 201 W CB -0.151 29.010 29.460 -0.499 0.000 1.136 201 W HN 0.018 nan 8.180 nan 0.000 0.526 202 M N 0.166 119.670 119.600 -0.160 0.000 2.213 202 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 202 M C 2.294 178.452 176.300 -0.236 0.000 1.062 202 M CA 1.838 57.013 55.300 -0.210 0.000 1.105 202 M CB -0.654 32.013 32.600 0.112 0.000 1.385 202 M HN 0.184 nan 8.290 nan 0.000 0.417 203 A N 0.083 122.791 122.820 -0.188 0.000 1.929 203 A HA 0.079 4.399 4.320 -0.001 0.000 0.216 203 A C 2.329 179.764 177.584 -0.248 0.000 1.176 203 A CA 1.519 53.462 52.037 -0.157 0.000 0.628 203 A CB -0.717 18.222 19.000 -0.103 0.000 0.816 203 A HN 0.460 nan 8.150 nan 0.000 0.444 204 A N -0.653 121.950 122.820 -0.362 0.000 1.898 204 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 204 A C 2.155 179.490 177.584 -0.414 0.000 1.181 204 A CA 1.829 53.620 52.037 -0.410 0.000 0.620 204 A CB -0.473 18.140 19.000 -0.645 0.000 0.819 204 A HN 0.401 nan 8.150 nan 0.000 0.442 205 M N -0.442 118.741 119.600 -0.696 0.000 2.159 205 M HA -0.120 4.359 4.480 -0.001 0.000 0.263 205 M C 1.872 177.728 176.300 -0.741 0.000 1.063 205 M CA 1.614 56.394 55.300 -0.868 0.000 1.110 205 M CB -1.113 30.526 32.600 -1.602 0.000 1.374 205 M HN 0.346 nan 8.290 nan 0.000 0.411 206 K N 0.590 120.667 120.400 -0.538 0.000 2.280 206 K HA -0.156 4.164 4.320 -0.001 0.000 0.202 206 K C 1.655 178.147 176.600 -0.179 0.000 1.047 206 K CA 1.144 57.266 56.287 -0.276 0.000 0.942 206 K CB -0.039 32.416 32.500 -0.074 0.000 0.739 206 K HN 0.549 nan 8.250 nan 0.000 0.457 207 E N 0.385 120.475 120.200 -0.182 0.000 2.479 207 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 207 E C -0.339 176.203 176.600 -0.096 0.000 1.049 207 E CA -0.061 56.273 56.400 -0.109 0.000 0.870 207 E CB -0.007 29.642 29.700 -0.086 0.000 0.944 207 E HN 0.135 nan 8.360 nan 0.000 0.492 208 D N 2.147 122.462 120.400 -0.142 0.000 2.425 208 D HA 0.019 4.659 4.640 -0.001 0.000 0.247 208 D C -1.552 174.700 176.300 -0.080 0.000 1.147 208 D CA -1.784 52.149 54.000 -0.112 0.000 0.879 208 D CB 1.462 42.155 40.800 -0.179 0.000 1.179 208 D HN -0.217 nan 8.370 nan 0.000 0.456 209 P HA -0.141 nan 4.420 nan 0.000 0.215 209 P C 1.129 178.419 177.300 -0.016 0.000 1.153 209 P CA 1.293 64.378 63.100 -0.026 0.000 0.853 209 P CB 0.123 31.811 31.700 -0.020 0.000 0.788 210 T N -0.596 113.957 114.554 -0.001 0.000 2.701 210 T HA -0.098 4.252 4.350 -0.001 0.000 0.263 210 T C 1.877 176.581 174.700 0.008 0.000 1.040 210 T CA 1.375 63.472 62.100 -0.005 0.000 1.147 210 T CB -1.112 67.742 68.868 -0.024 0.000 0.865 210 T HN -0.145 nan 8.240 nan 0.000 0.426 211 V N 1.396 121.314 119.914 0.006 0.000 2.324 211 V HA -0.192 3.928 4.120 -0.001 0.000 0.250 211 V C 2.709 178.800 176.094 -0.005 0.000 1.060 211 V CA 2.088 64.343 62.300 -0.075 0.000 1.042 211 V CB -0.816 30.743 31.823 -0.440 0.000 0.650 211 V HN 0.503 nan 8.190 nan 0.000 0.450 212 S N -0.380 115.304 115.700 -0.026 0.000 2.371 212 S HA -0.121 4.349 4.470 -0.001 0.000 0.224 212 S C 2.161 176.787 174.600 0.045 0.000 1.029 212 S CA 1.374 59.583 58.200 0.015 0.000 0.978 212 S CB -0.317 62.876 63.200 -0.012 0.000 0.833 212 S HN 0.611 nan 8.310 nan 0.000 0.466 213 A N 0.676 123.513 122.820 0.027 0.000 1.940 213 A HA 0.017 4.337 4.320 -0.001 0.000 0.219 213 A C 1.723 179.339 177.584 0.052 0.000 1.176 213 A CA 1.393 53.448 52.037 0.029 0.000 0.631 213 A CB -0.439 18.569 19.000 0.012 0.000 0.814 213 A HN 0.529 nan 8.150 nan 0.000 0.446 214 L N -1.277 119.993 121.223 0.078 0.000 2.693 214 L HA 0.348 4.688 4.340 -0.001 0.000 0.235 214 L C 0.320 177.294 176.870 0.173 0.000 1.127 214 L CA -0.100 54.802 54.840 0.103 0.000 0.914 214 L CB -0.269 41.846 42.059 0.093 0.000 1.193 214 L HN 0.351 nan 8.230 nan 0.000 0.502 215 L N 0.478 121.822 121.223 0.202 0.000 2.513 215 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 215 L C 0.546 177.574 176.870 0.263 0.000 1.187 215 L CA 0.711 55.726 54.840 0.293 0.000 0.895 215 L CB 0.274 42.505 42.059 0.287 0.000 1.147 215 L HN 0.106 nan 8.230 nan 0.000 0.483 216 T N 4.130 118.898 114.554 0.357 0.000 2.817 216 T HA 0.127 4.477 4.350 -0.001 0.000 0.295 216 T C 0.373 175.248 174.700 0.291 0.000 0.958 216 T CA 0.013 62.298 62.100 0.310 0.000 1.157 216 T CB -0.037 69.059 68.868 0.380 0.000 0.898 216 T HN 0.843 nan 8.240 nan 0.000 0.536 217 S N 2.575 118.339 115.700 0.107 0.000 2.572 217 S HA 0.098 4.567 4.470 -0.001 0.000 0.279 217 S C 1.316 175.737 174.600 -0.299 0.000 1.341 217 S CA -0.841 57.341 58.200 -0.029 0.000 1.043 217 S CB 0.888 64.056 63.200 -0.053 0.000 0.887 217 S HN 0.835 nan 8.310 nan 0.000 0.516 218 E N 2.138 121.970 120.200 -0.614 0.000 2.130 218 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 218 E C 1.877 177.965 176.600 -0.852 0.000 0.998 218 E CA 1.745 57.273 56.400 -1.453 0.000 0.806 218 E CB -0.259 28.708 29.700 -1.222 0.000 0.738 218 E HN 0.891 nan 8.360 nan 0.000 0.459 219 K N -0.167 119.978 120.400 -0.425 0.000 2.281 219 K HA -0.159 4.161 4.320 -0.001 0.000 0.203 219 K C 0.650 177.148 176.600 -0.171 0.000 1.046 219 K CA 1.813 57.956 56.287 -0.239 0.000 0.938 219 K CB 0.161 32.575 32.500 -0.143 0.000 0.737 219 K HN 0.082 nan 8.250 nan 0.000 0.458 220 D N -0.647 119.651 120.400 -0.170 0.000 2.402 220 D HA 0.010 4.649 4.640 -0.001 0.000 0.216 220 D C 0.680 176.902 176.300 -0.131 0.000 1.128 220 D CA -0.180 53.779 54.000 -0.069 0.000 0.833 220 D CB -0.009 40.849 40.800 0.096 0.000 0.971 220 D HN 0.256 nan 8.370 nan 0.000 0.503 221 W N 1.793 122.944 121.300 -0.250 0.000 2.350 221 W HA -0.138 4.522 4.660 -0.001 0.000 0.289 221 W C 2.316 178.639 176.519 -0.326 0.000 1.215 221 W CA 0.595 57.746 57.345 -0.322 0.000 1.236 221 W CB -0.913 28.543 29.460 -0.007 0.000 1.130 221 W HN 0.130 nan 8.180 nan 0.000 0.541 222 Q N 0.194 119.981 119.800 -0.020 0.000 2.248 222 Q HA -0.117 4.223 4.340 -0.001 0.000 0.208 222 Q C 2.325 178.144 176.000 -0.302 0.000 0.984 222 Q CA 2.160 57.911 55.803 -0.085 0.000 0.875 222 Q CB -0.975 27.725 28.738 -0.063 0.000 0.910 222 Q HN 0.212 nan 8.270 nan 0.000 0.433 223 G N -0.915 107.444 108.800 -0.736 0.000 2.442 223 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 223 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 223 G C 1.172 175.482 174.900 -0.982 0.000 1.141 223 G CA 0.744 44.917 45.100 -1.544 0.000 0.763 223 G HN 0.472 nan 8.290 nan 0.000 0.554 224 F N 0.581 120.234 119.950 -0.494 0.000 2.095 224 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 224 F C 2.642 178.428 175.800 -0.024 0.000 1.104 224 F CA 0.624 58.548 58.000 -0.127 0.000 1.232 224 F CB -0.177 38.787 39.000 -0.060 0.000 0.987 224 F HN 0.049 nan 8.300 nan 0.000 0.475 225 L N -0.611 120.725 121.223 0.188 0.000 2.109 225 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 225 L C 2.191 179.140 176.870 0.133 0.000 1.086 225 L CA 0.973 55.939 54.840 0.210 0.000 0.760 225 L CB -0.664 41.483 42.059 0.146 0.000 0.910 225 L HN 0.048 nan 8.230 nan 0.000 0.437 226 E N 0.855 121.053 120.200 -0.003 0.000 2.268 226 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 226 E C 1.973 178.551 176.600 -0.037 0.000 0.995 226 E CA 0.608 56.991 56.400 -0.028 0.000 0.836 226 E CB -0.167 29.480 29.700 -0.089 0.000 0.763 226 E HN 0.253 nan 8.360 nan 0.000 0.491 227 L N -0.499 120.663 121.223 -0.102 0.000 2.079 227 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 227 L C 1.393 178.094 176.870 -0.282 0.000 1.081 227 L CA 1.772 56.468 54.840 -0.240 0.000 0.752 227 L CB -0.284 41.512 42.059 -0.439 0.000 0.896 227 L HN 0.255 nan 8.230 nan 0.000 0.433 228 Y N -2.161 118.184 120.300 0.076 0.000 2.497 228 Y HA 0.158 4.708 4.550 -0.001 0.000 0.265 228 Y C 1.961 177.888 175.900 0.045 0.000 1.111 228 Y CA -0.024 58.118 58.100 0.071 0.000 1.288 228 Y CB -0.057 38.451 38.460 0.079 0.000 1.082 228 Y HN 0.030 nan 8.280 nan 0.000 0.536 229 L N -0.237 121.075 121.223 0.148 0.000 2.554 229 L HA -0.019 4.321 4.340 -0.001 0.000 0.226 229 L C 0.081 176.986 176.870 0.057 0.000 1.137 229 L CA 0.401 55.295 54.840 0.091 0.000 0.863 229 L CB -0.167 41.933 42.059 0.068 0.000 0.985 229 L HN 0.251 nan 8.230 nan 0.000 0.451 230 Q N 0.000 119.829 119.800 0.048 0.000 2.315 230 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 230 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 230 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481