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 3dxf_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKLVVVFGGT GAQGGSVART LLEDGTFKVR VVTANPXXKA AKELRLQGAE DATA SEQUENCE VVQGDQDDQV IMELALNGAY ATFIVTNXXX XXSQEQEVKQ GKLLADLARR DATA SEQUENCE LGLHYVVYSG LENIKKLTAG RLAAAHFDGK GEVEEYFRDI GVPMTSVRLP DATA SEQUENCE CYFENLLSHF LPQKAPDGKS YLLSLPTGDV PMDGMSVSDL GPVVLSLLKM DATA SEQUENCE PEKYVGQNIG LSTCRHTAEE YAALLTKHTR KVVHDAKMTP EDYEKLGXXX DATA SEQUENCE XRDLANMFRF YALRPDRDIE LTLRLNPKAL TLDQWLEQHK GDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.592 176.600 -0.014 0.000 0.988 4 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 4 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 5 K N 2.365 122.743 120.400 -0.038 0.000 2.472 5 K HA 0.059 4.380 4.320 0.003 0.000 0.280 5 K C 0.090 176.801 176.600 0.185 0.000 1.028 5 K CA -0.009 56.294 56.287 0.025 0.000 1.045 5 K CB 0.279 32.695 32.500 -0.141 0.000 0.902 5 K HN 0.021 nan 8.250 nan 0.000 0.478 6 L N 4.103 125.428 121.223 0.170 0.000 2.289 6 L HA 0.280 4.621 4.340 0.003 0.000 0.285 6 L C -0.977 175.988 176.870 0.159 0.000 1.049 6 L CA -0.416 54.515 54.840 0.152 0.000 0.804 6 L CB 1.434 43.548 42.059 0.093 0.000 1.195 6 L HN 0.315 nan 8.230 nan 0.000 0.428 7 V N 5.898 125.874 119.914 0.103 0.000 2.398 7 V HA 0.447 4.569 4.120 0.003 0.000 0.286 7 V C -0.239 175.871 176.094 0.026 0.000 1.026 7 V CA -0.704 61.611 62.300 0.026 0.000 0.868 7 V CB 1.741 33.492 31.823 -0.121 0.000 0.982 7 V HN 0.561 nan 8.190 nan 0.000 0.443 8 V N 5.675 125.607 119.914 0.030 0.000 2.439 8 V HA 0.441 4.562 4.120 0.003 0.000 0.282 8 V C -0.134 175.961 176.094 0.001 0.000 1.039 8 V CA -0.448 61.835 62.300 -0.029 0.000 0.913 8 V CB 1.762 33.556 31.823 -0.048 0.000 0.983 8 V HN 0.604 nan 8.190 nan 0.000 0.460 9 V N 5.880 125.750 119.914 -0.073 0.000 2.376 9 V HA 0.462 4.584 4.120 0.003 0.000 0.287 9 V C -0.376 175.699 176.094 -0.032 0.000 1.015 9 V CA -0.495 61.852 62.300 0.078 0.000 0.834 9 V CB 1.154 33.028 31.823 0.086 0.000 1.001 9 V HN 0.630 nan 8.190 nan 0.000 0.428 10 F N 1.863 121.894 119.950 0.135 0.000 2.378 10 F HA 0.597 5.126 4.527 0.002 0.000 0.319 10 F C 1.470 177.334 175.800 0.106 0.000 1.155 10 F CA 0.721 58.766 58.000 0.076 0.000 1.157 10 F CB 0.919 39.926 39.000 0.011 0.000 1.252 10 F HN 0.712 nan 8.300 nan 0.000 0.550 11 G N 1.106 110.063 108.800 0.262 0.000 2.295 11 G HA2 -0.226 3.736 3.960 0.003 0.000 0.287 11 G HA3 -0.226 3.736 3.960 0.003 0.000 0.287 11 G C 1.157 176.138 174.900 0.134 0.000 1.055 11 G CA 0.339 45.545 45.100 0.176 0.000 0.922 11 G HN 1.248 nan 8.290 nan 0.000 0.503 12 G N -0.685 108.170 108.800 0.092 0.000 2.503 12 G HA2 -0.114 3.848 3.960 0.003 0.000 0.221 12 G HA3 -0.114 3.848 3.960 0.003 0.000 0.221 12 G C 1.476 176.404 174.900 0.047 0.000 1.131 12 G CA 1.980 47.112 45.100 0.054 0.000 0.756 12 G HN 0.782 nan 8.290 nan 0.000 0.572 13 T N 0.319 114.903 114.554 0.051 0.000 3.086 13 T HA 0.380 4.731 4.350 0.003 0.000 0.250 13 T C 1.205 175.936 174.700 0.053 0.000 1.074 13 T CA 0.239 62.365 62.100 0.044 0.000 0.988 13 T CB 0.579 69.470 68.868 0.039 0.000 0.988 13 T HN 0.381 nan 8.240 nan 0.000 0.530 14 G N 0.073 108.914 108.800 0.068 0.000 2.504 14 G HA2 0.537 4.499 3.960 0.003 0.000 0.288 14 G HA3 0.537 4.499 3.960 0.003 0.000 0.288 14 G C 1.165 176.099 174.900 0.057 0.000 1.182 14 G CA -0.145 45.001 45.100 0.077 0.000 0.894 14 G HN 0.176 nan 8.290 nan 0.000 0.521 15 A N -0.157 122.692 122.820 0.049 0.000 1.908 15 A HA -0.122 4.199 4.320 0.003 0.000 0.218 15 A C 2.240 179.782 177.584 -0.070 0.000 1.181 15 A CA 2.050 54.071 52.037 -0.028 0.000 0.627 15 A CB -0.504 18.451 19.000 -0.075 0.000 0.818 15 A HN 0.719 nan 8.150 nan 0.000 0.445 16 Q N -1.258 118.539 119.800 -0.005 0.000 1.994 16 Q HA -0.047 4.295 4.340 0.003 0.000 0.198 16 Q C 2.297 178.314 176.000 0.027 0.000 0.976 16 Q CA 1.105 56.917 55.803 0.016 0.000 0.828 16 Q CB -0.470 28.382 28.738 0.191 0.000 0.894 16 Q HN 0.649 nan 8.270 nan 0.000 0.432 17 G N 0.236 109.156 108.800 0.200 0.000 2.471 17 G HA2 -0.168 3.794 3.960 0.003 0.000 0.219 17 G HA3 -0.168 3.794 3.960 0.003 0.000 0.219 17 G C 1.256 176.176 174.900 0.033 0.000 1.125 17 G CA 0.775 45.987 45.100 0.188 0.000 0.775 17 G HN 0.445 nan 8.290 nan 0.000 0.548 18 G N 0.408 109.216 108.800 0.013 0.000 2.394 18 G HA2 -0.156 3.806 3.960 0.003 0.000 0.214 18 G HA3 -0.156 3.806 3.960 0.003 0.000 0.214 18 G C 2.042 176.913 174.900 -0.047 0.000 1.176 18 G CA 1.402 46.496 45.100 -0.010 0.000 0.786 18 G HN 0.461 nan 8.290 nan 0.000 0.533 19 S N -0.247 115.402 115.700 -0.084 0.000 2.368 19 S HA -0.116 4.356 4.470 0.003 0.000 0.225 19 S C 2.518 177.029 174.600 -0.148 0.000 1.030 19 S CA 1.605 59.738 58.200 -0.112 0.000 0.999 19 S CB -0.315 62.795 63.200 -0.150 0.000 0.844 19 S HN 0.108 nan 8.310 nan 0.000 0.459 20 V N 2.215 121.987 119.914 -0.236 0.000 2.261 20 V HA -0.151 3.970 4.120 0.003 0.000 0.246 20 V C 2.925 178.933 176.094 -0.143 0.000 1.047 20 V CA 1.879 63.998 62.300 -0.302 0.000 1.015 20 V CB -1.469 29.977 31.823 -0.629 0.000 0.642 20 V HN 0.628 nan 8.190 nan 0.000 0.446 21 A N -0.098 122.672 122.820 -0.084 0.000 1.883 21 A HA -0.249 4.073 4.320 0.003 0.000 0.217 21 A C 2.373 179.946 177.584 -0.020 0.000 1.186 21 A CA 2.013 54.031 52.037 -0.032 0.000 0.624 21 A CB -0.554 18.439 19.000 -0.012 0.000 0.822 21 A HN 0.505 nan 8.150 nan 0.000 0.444 22 R N -1.121 119.364 120.500 -0.026 0.000 2.096 22 R HA -0.084 4.257 4.340 0.003 0.000 0.235 22 R C 2.242 178.536 176.300 -0.009 0.000 1.127 22 R CA 1.759 57.851 56.100 -0.013 0.000 0.968 22 R CB -0.626 29.667 30.300 -0.012 0.000 0.861 22 R HN 0.553 nan 8.270 nan 0.000 0.440 23 T N 1.258 115.798 114.554 -0.024 0.000 2.770 23 T HA -0.064 4.288 4.350 0.003 0.000 0.263 23 T C 1.701 176.413 174.700 0.020 0.000 1.039 23 T CA 0.832 62.925 62.100 -0.011 0.000 1.142 23 T CB -0.089 68.757 68.868 -0.037 0.000 0.868 23 T HN -0.007 nan 8.240 nan 0.000 0.435 24 L N 0.722 121.961 121.223 0.028 0.000 2.083 24 L HA 0.051 4.393 4.340 0.003 0.000 0.209 24 L C 2.275 179.199 176.870 0.089 0.000 1.083 24 L CA 1.353 56.250 54.840 0.095 0.000 0.752 24 L CB -0.806 41.306 42.059 0.088 0.000 0.899 24 L HN 0.253 nan 8.230 nan 0.000 0.433 25 L N -1.206 120.047 121.223 0.049 0.000 2.109 25 L HA -0.196 4.146 4.340 0.003 0.000 0.207 25 L C 2.519 179.405 176.870 0.026 0.000 1.086 25 L CA 1.086 55.948 54.840 0.037 0.000 0.760 25 L CB -0.381 41.691 42.059 0.022 0.000 0.910 25 L HN 0.342 nan 8.230 nan 0.000 0.437 26 E N 0.613 120.826 120.200 0.021 0.000 2.023 26 E HA -0.318 4.034 4.350 0.003 0.000 0.196 26 E C 1.762 178.370 176.600 0.014 0.000 1.003 26 E CA 2.048 58.456 56.400 0.014 0.000 0.809 26 E CB -0.022 29.685 29.700 0.012 0.000 0.755 26 E HN 0.434 nan 8.360 nan 0.000 0.449 27 D N -1.312 119.102 120.400 0.024 0.000 2.092 27 D HA -0.153 4.489 4.640 0.003 0.000 0.193 27 D C 1.329 177.627 176.300 -0.003 0.000 0.994 27 D CA 2.525 56.535 54.000 0.017 0.000 0.828 27 D CB -0.281 40.546 40.800 0.045 0.000 0.963 27 D HN 0.441 nan 8.370 nan 0.000 0.450 28 G N -1.362 107.446 108.800 0.012 0.000 2.162 28 G HA2 -0.338 3.624 3.960 0.003 0.000 0.260 28 G HA3 -0.338 3.624 3.960 0.003 0.000 0.260 28 G C 1.127 175.985 174.900 -0.070 0.000 0.976 28 G CA 1.389 46.483 45.100 -0.010 0.000 0.655 28 G HN 0.578 nan 8.290 nan 0.000 0.533 29 T N -2.404 112.059 114.554 -0.151 0.000 3.023 29 T HA 0.427 4.779 4.350 0.003 0.000 0.266 29 T C 0.845 175.235 174.700 -0.517 0.000 1.093 29 T CA 0.761 62.641 62.100 -0.367 0.000 1.129 29 T CB -0.014 68.542 68.868 -0.521 0.000 0.899 29 T HN 0.379 nan 8.240 nan 0.000 0.491 30 F N 1.240 121.183 119.950 -0.012 0.000 2.480 30 F HA 0.538 5.066 4.527 0.002 0.000 0.329 30 F C 0.388 176.187 175.800 -0.002 0.000 1.091 30 F CA -1.577 56.419 58.000 -0.006 0.000 0.972 30 F CB 1.654 40.672 39.000 0.029 0.000 1.150 30 F HN -0.190 nan 8.300 nan 0.000 0.467 31 K N 1.726 122.240 120.400 0.190 0.000 2.382 31 K HA 0.478 4.799 4.320 0.003 0.000 0.275 31 K C -1.258 175.415 176.600 0.121 0.000 1.009 31 K CA -0.200 56.155 56.287 0.114 0.000 0.970 31 K CB 0.715 33.261 32.500 0.078 0.000 0.934 31 K HN 0.496 nan 8.250 nan 0.000 0.479 32 V N 4.818 124.776 119.914 0.073 0.000 2.483 32 V HA 0.392 4.513 4.120 0.003 0.000 0.297 32 V C -0.413 175.691 176.094 0.016 0.000 1.027 32 V CA -0.884 61.445 62.300 0.049 0.000 0.855 32 V CB 1.379 33.229 31.823 0.046 0.000 0.995 32 V HN 0.770 nan 8.190 nan 0.000 0.424 33 R N 3.163 123.660 120.500 -0.004 0.000 2.514 33 R HA 0.813 5.154 4.340 0.003 0.000 0.301 33 R C -1.743 174.510 176.300 -0.078 0.000 0.962 33 R CA -0.450 55.627 56.100 -0.038 0.000 0.882 33 R CB 2.078 32.350 30.300 -0.045 0.000 1.143 33 R HN 0.541 nan 8.270 nan 0.000 0.452 34 V N 5.275 125.139 119.914 -0.083 0.000 2.448 34 V HA 0.325 4.447 4.120 0.003 0.000 0.295 34 V C -0.455 175.555 176.094 -0.140 0.000 1.025 34 V CA -0.735 61.507 62.300 -0.097 0.000 0.859 34 V CB 1.915 33.714 31.823 -0.041 0.000 0.988 34 V HN 0.521 nan 8.190 nan 0.000 0.431 35 V N 4.382 124.154 119.914 -0.237 0.000 2.394 35 V HA 0.665 4.787 4.120 0.003 0.000 0.282 35 V C 0.149 176.204 176.094 -0.066 0.000 1.031 35 V CA -0.185 61.979 62.300 -0.228 0.000 0.881 35 V CB 1.575 33.080 31.823 -0.530 0.000 0.982 35 V HN 0.963 nan 8.190 nan 0.000 0.451 36 T N 2.644 117.189 114.554 -0.015 0.000 2.952 36 T HA 0.521 4.873 4.350 0.003 0.000 0.305 36 T C 0.801 175.522 174.700 0.036 0.000 1.064 36 T CA 0.199 62.314 62.100 0.026 0.000 1.008 36 T CB 1.984 70.862 68.868 0.017 0.000 1.078 36 T HN 0.714 nan 8.240 nan 0.000 0.459 37 A N 2.427 125.277 122.820 0.050 0.000 2.016 37 A HA 0.117 4.438 4.320 0.003 0.000 0.217 37 A C 0.824 178.427 177.584 0.031 0.000 1.162 37 A CA 0.822 52.885 52.037 0.043 0.000 0.662 37 A CB -0.357 18.671 19.000 0.048 0.000 0.812 37 A HN 0.801 nan 8.150 nan 0.000 0.450 38 N N 0.575 119.294 118.700 0.031 0.000 2.918 38 N HA 0.324 5.066 4.740 0.003 0.000 0.270 38 N C -2.904 172.618 175.510 0.021 0.000 1.536 38 N CA -1.107 51.958 53.050 0.025 0.000 0.877 38 N CB 1.566 40.069 38.487 0.027 0.000 1.190 38 N HN 0.334 nan 8.380 nan 0.000 0.492 43 A N 1.450 124.280 122.820 0.017 0.000 2.067 43 A HA 0.213 4.534 4.320 0.003 0.000 0.217 43 A C 2.080 179.673 177.584 0.014 0.000 1.156 43 A CA 1.646 53.693 52.037 0.017 0.000 0.683 43 A CB -0.399 18.613 19.000 0.021 0.000 0.808 43 A HN 0.362 nan 8.150 nan 0.000 0.455 44 A N -0.011 122.817 122.820 0.013 0.000 2.066 44 A HA -0.019 4.303 4.320 0.003 0.000 0.218 44 A C 2.001 179.589 177.584 0.007 0.000 1.157 44 A CA 1.520 53.562 52.037 0.009 0.000 0.670 44 A CB -0.230 18.775 19.000 0.009 0.000 0.804 44 A HN 0.508 nan 8.150 nan 0.000 0.453 45 K N -0.135 120.270 120.400 0.008 0.000 2.076 45 K HA -0.058 4.263 4.320 0.003 0.000 0.204 45 K C 1.870 178.474 176.600 0.006 0.000 1.051 45 K CA 1.402 57.693 56.287 0.006 0.000 0.949 45 K CB -0.106 32.398 32.500 0.007 0.000 0.726 45 K HN 0.553 nan 8.250 nan 0.000 0.443 46 E N 0.882 121.086 120.200 0.007 0.000 2.077 46 E HA -0.153 4.199 4.350 0.003 0.000 0.193 46 E C 1.921 178.525 176.600 0.006 0.000 0.989 46 E CA 0.948 57.353 56.400 0.007 0.000 0.800 46 E CB -0.034 29.671 29.700 0.009 0.000 0.746 46 E HN 0.182 nan 8.360 nan 0.000 0.452 47 L N 0.436 121.663 121.223 0.006 0.000 2.046 47 L HA -0.191 4.151 4.340 0.003 0.000 0.208 47 L C 2.743 179.615 176.870 0.003 0.000 1.077 47 L CA 1.142 55.984 54.840 0.004 0.000 0.747 47 L CB -0.351 41.710 42.059 0.003 0.000 0.896 47 L HN 0.101 nan 8.230 nan 0.000 0.432 48 R N 0.551 121.053 120.500 0.002 0.000 2.073 48 R HA -0.169 4.172 4.340 0.003 0.000 0.234 48 R C 2.380 178.682 176.300 0.003 0.000 1.134 48 R CA 1.347 57.448 56.100 0.002 0.000 0.952 48 R CB -0.259 30.041 30.300 0.001 0.000 0.850 48 R HN 0.277 nan 8.270 nan 0.000 0.433 49 L N 0.641 121.866 121.223 0.004 0.000 2.043 49 L HA -0.226 4.116 4.340 0.003 0.000 0.212 49 L C 2.295 179.167 176.870 0.004 0.000 1.075 49 L CA 1.601 56.444 54.840 0.004 0.000 0.752 49 L CB -0.265 41.796 42.059 0.004 0.000 0.891 49 L HN 0.311 nan 8.230 nan 0.000 0.432 50 Q N -0.883 118.920 119.800 0.005 0.000 2.482 50 Q HA 0.033 4.374 4.340 0.003 0.000 0.209 50 Q C 1.357 177.361 176.000 0.007 0.000 0.961 50 Q CA 0.611 56.417 55.803 0.006 0.000 0.945 50 Q CB 0.381 29.122 28.738 0.006 0.000 1.012 50 Q HN 0.627 nan 8.270 nan 0.000 0.515 51 G N -0.465 108.339 108.800 0.006 0.000 2.211 51 G HA2 -0.205 3.757 3.960 0.003 0.000 0.201 51 G HA3 -0.205 3.757 3.960 0.003 0.000 0.201 51 G C 0.144 175.050 174.900 0.009 0.000 0.997 51 G CA -0.284 44.820 45.100 0.008 0.000 0.652 51 G HN 0.453 nan 8.290 nan 0.000 0.500 52 A N 0.547 123.372 122.820 0.007 0.000 2.440 52 A HA 0.591 4.912 4.320 0.003 0.000 0.251 52 A C 0.456 178.040 177.584 -0.000 0.000 1.089 52 A CA 0.474 52.514 52.037 0.005 0.000 0.779 52 A CB 0.413 19.414 19.000 0.001 0.000 1.022 52 A HN 0.520 nan 8.150 nan 0.000 0.492 53 E N 2.017 122.216 120.200 -0.002 0.000 2.290 53 E HA 0.375 4.726 4.350 0.003 0.000 0.277 53 E C -1.116 175.473 176.600 -0.018 0.000 1.035 53 E CA -0.245 56.151 56.400 -0.007 0.000 0.873 53 E CB 0.598 30.295 29.700 -0.006 0.000 1.029 53 E HN 0.380 nan 8.360 nan 0.000 0.419 54 V N 5.968 125.872 119.914 -0.017 0.000 2.370 54 V HA 0.250 4.371 4.120 0.003 0.000 0.283 54 V C 0.011 176.089 176.094 -0.026 0.000 1.023 54 V CA -0.692 61.594 62.300 -0.023 0.000 0.857 54 V CB 1.181 32.996 31.823 -0.013 0.000 0.985 54 V HN 0.538 nan 8.190 nan 0.000 0.443 55 V N 2.599 122.487 119.914 -0.042 0.000 2.628 55 V HA 0.662 4.784 4.120 0.003 0.000 0.306 55 V C -0.451 175.625 176.094 -0.030 0.000 1.045 55 V CA -0.710 61.568 62.300 -0.037 0.000 0.905 55 V CB 1.615 33.408 31.823 -0.049 0.000 0.997 55 V HN 0.903 nan 8.190 nan 0.000 0.436 56 Q N 2.045 121.838 119.800 -0.011 0.000 2.222 56 Q HA 0.744 5.086 4.340 0.003 0.000 0.252 56 Q C -0.121 175.887 176.000 0.013 0.000 0.926 56 Q CA 0.179 55.983 55.803 0.003 0.000 0.899 56 Q CB 1.735 30.478 28.738 0.007 0.000 1.250 56 Q HN 1.544 nan 8.270 nan 0.000 0.441 57 G N 2.347 111.164 108.800 0.029 0.000 2.368 57 G HA2 0.118 4.080 3.960 0.003 0.000 0.303 57 G HA3 0.118 4.080 3.960 0.003 0.000 0.303 57 G C -1.988 172.954 174.900 0.070 0.000 1.590 57 G CA -0.833 44.295 45.100 0.046 0.000 0.938 57 G HN 0.632 nan 8.290 nan 0.000 0.675 58 D N -0.837 119.601 120.400 0.064 0.000 2.385 58 D HA 0.514 5.155 4.640 0.003 0.000 0.254 58 D C 1.350 177.695 176.300 0.076 0.000 1.053 58 D CA -0.479 53.563 54.000 0.070 0.000 0.992 58 D CB 1.591 42.418 40.800 0.044 0.000 1.145 58 D HN 0.326 nan 8.370 nan 0.000 0.523 59 Q N -0.075 119.762 119.800 0.061 0.000 2.415 59 Q HA 0.053 4.394 4.340 0.003 0.000 0.206 59 Q C 0.159 176.156 176.000 -0.005 0.000 0.946 59 Q CA 0.324 56.144 55.803 0.028 0.000 0.951 59 Q CB 0.465 29.189 28.738 -0.023 0.000 1.026 59 Q HN 0.404 nan 8.270 nan 0.000 0.510 60 D N 0.672 121.074 120.400 0.003 0.000 2.323 60 D HA -0.067 4.574 4.640 0.003 0.000 0.209 60 D C 0.034 176.332 176.300 -0.002 0.000 0.973 60 D CA 0.724 54.719 54.000 -0.009 0.000 0.874 60 D CB 0.279 41.076 40.800 -0.005 0.000 0.930 60 D HN 0.122 nan 8.370 nan 0.000 0.521 61 D N 1.365 121.774 120.400 0.015 0.000 2.467 61 D HA 0.017 4.658 4.640 0.003 0.000 0.220 61 D C 0.973 177.288 176.300 0.026 0.000 1.103 61 D CA -0.112 53.900 54.000 0.020 0.000 0.886 61 D CB 1.319 42.136 40.800 0.029 0.000 1.025 61 D HN -0.015 nan 8.370 nan 0.000 0.514 62 Q N 2.658 122.466 119.800 0.013 0.000 2.046 62 Q HA -0.112 4.230 4.340 0.003 0.000 0.200 62 Q C 1.520 177.535 176.000 0.025 0.000 0.975 62 Q CA 1.212 57.023 55.803 0.013 0.000 0.836 62 Q CB 0.372 29.109 28.738 -0.001 0.000 0.896 62 Q HN 0.362 nan 8.270 nan 0.000 0.428 63 V N 1.504 121.430 119.914 0.020 0.000 2.252 63 V HA -0.307 3.814 4.120 0.003 0.000 0.249 63 V C 2.424 178.536 176.094 0.031 0.000 1.056 63 V CA 1.549 63.862 62.300 0.022 0.000 1.022 63 V CB -0.543 31.289 31.823 0.016 0.000 0.641 63 V HN 0.448 nan 8.190 nan 0.000 0.445 64 I N -0.817 119.774 120.570 0.034 0.000 2.286 64 I HA -0.206 3.965 4.170 0.003 0.000 0.248 64 I C 2.409 178.563 176.117 0.061 0.000 1.115 64 I CA 1.686 63.010 61.300 0.040 0.000 1.392 64 I CB -1.005 37.018 38.000 0.039 0.000 1.065 64 I HN 0.305 nan 8.210 nan 0.000 0.418 65 M N -0.075 119.576 119.600 0.086 0.000 2.254 65 M HA -0.147 4.335 4.480 0.003 0.000 0.265 65 M C 2.135 178.512 176.300 0.128 0.000 1.066 65 M CA 1.242 56.631 55.300 0.147 0.000 1.123 65 M CB -1.115 31.577 32.600 0.153 0.000 1.388 65 M HN 0.314 nan 8.290 nan 0.000 0.425 66 E N 0.563 120.810 120.200 0.079 0.000 2.107 66 E HA -0.162 4.190 4.350 0.003 0.000 0.191 66 E C 2.172 178.805 176.600 0.056 0.000 0.982 66 E CA 0.622 57.061 56.400 0.065 0.000 0.809 66 E CB 0.012 29.738 29.700 0.043 0.000 0.756 66 E HN 0.442 nan 8.360 nan 0.000 0.459 67 L N 0.392 121.642 121.223 0.044 0.000 2.042 67 L HA -0.174 4.167 4.340 0.003 0.000 0.210 67 L C 2.385 179.270 176.870 0.026 0.000 1.076 67 L CA 1.690 56.548 54.840 0.031 0.000 0.749 67 L CB -0.291 41.782 42.059 0.023 0.000 0.893 67 L HN 0.188 nan 8.230 nan 0.000 0.432 68 A N -0.442 122.394 122.820 0.027 0.000 1.969 68 A HA -0.107 4.215 4.320 0.003 0.000 0.218 68 A C 2.096 179.685 177.584 0.009 0.000 1.169 68 A CA 1.379 53.410 52.037 -0.010 0.000 0.635 68 A CB -0.583 18.387 19.000 -0.051 0.000 0.810 68 A HN 0.517 nan 8.150 nan 0.000 0.445 69 L N -0.001 121.265 121.223 0.072 0.000 2.558 69 L HA 0.037 4.379 4.340 0.003 0.000 0.225 69 L C 0.994 177.907 176.870 0.070 0.000 1.128 69 L CA -0.207 54.692 54.840 0.099 0.000 0.868 69 L CB -0.278 41.873 42.059 0.153 0.000 1.006 69 L HN 0.494 nan 8.230 nan 0.000 0.454 70 N N 0.808 119.540 118.700 0.052 0.000 2.468 70 N HA 0.002 4.744 4.740 0.003 0.000 0.265 70 N C 0.942 176.476 175.510 0.041 0.000 1.199 70 N CA 1.126 54.202 53.050 0.045 0.000 0.928 70 N CB 0.919 39.427 38.487 0.035 0.000 1.059 70 N HN 0.277 nan 8.380 nan 0.000 0.467 71 G N 1.770 110.597 108.800 0.045 0.000 2.175 71 G HA2 -0.226 3.735 3.960 0.003 0.000 0.244 71 G HA3 -0.226 3.735 3.960 0.003 0.000 0.244 71 G C 0.068 175.001 174.900 0.055 0.000 0.982 71 G CA 0.170 45.296 45.100 0.043 0.000 0.641 71 G HN 0.948 nan 8.290 nan 0.000 0.527 72 A N -0.380 122.478 122.820 0.062 0.000 2.366 72 A HA 0.665 4.986 4.320 0.003 0.000 0.272 72 A C 0.630 178.266 177.584 0.088 0.000 1.135 72 A CA 0.619 52.705 52.037 0.081 0.000 0.804 72 A CB 0.508 19.554 19.000 0.078 0.000 1.064 72 A HN 1.202 nan 8.150 nan 0.000 0.499 73 Y N 2.819 123.105 120.300 -0.023 0.000 2.263 73 Y HA 0.317 4.869 4.550 0.002 0.000 0.292 73 Y C 0.781 176.707 175.900 0.043 0.000 1.130 73 Y CA 1.359 59.416 58.100 -0.072 0.000 1.179 73 Y CB 0.070 38.519 38.460 -0.019 0.000 0.998 73 Y HN 0.877 nan 8.280 nan 0.000 0.532 74 A N -1.101 121.739 122.820 0.032 0.000 2.599 74 A HA 0.612 4.933 4.320 0.003 0.000 0.290 74 A C -1.145 176.458 177.584 0.032 0.000 1.101 74 A CA -0.083 51.935 52.037 -0.033 0.000 0.674 74 A CB 1.170 20.161 19.000 -0.016 0.000 1.277 74 A HN 0.066 nan 8.150 nan 0.000 0.419 75 T N -0.426 114.142 114.554 0.022 0.000 2.894 75 T HA 0.601 4.953 4.350 0.003 0.000 0.309 75 T C -2.028 172.751 174.700 0.132 0.000 1.208 75 T CA -0.246 61.923 62.100 0.114 0.000 1.016 75 T CB 0.961 69.957 68.868 0.213 0.000 1.192 75 T HN 1.248 nan 8.240 nan 0.000 0.491 76 F N 5.278 125.272 119.950 0.075 0.000 2.375 76 F HA 0.716 5.245 4.527 0.002 0.000 0.361 76 F C -1.045 174.885 175.800 0.216 0.000 1.117 76 F CA -1.112 56.922 58.000 0.057 0.000 1.037 76 F CB 0.512 39.517 39.000 0.008 0.000 1.192 76 F HN 0.455 nan 8.300 nan 0.000 0.452 77 I N 7.168 127.482 120.570 -0.427 0.000 2.377 77 I HA 0.479 4.651 4.170 0.003 0.000 0.293 77 I C -1.015 174.730 176.117 -0.620 0.000 0.987 77 I CA -1.096 59.997 61.300 -0.344 0.000 1.185 77 I CB 1.782 39.682 38.000 -0.167 0.000 1.341 77 I HN 0.408 nan 8.210 nan 0.000 0.455 78 V N 6.231 125.919 119.914 -0.377 0.000 2.577 78 V HA 0.560 4.681 4.120 0.003 0.000 0.303 78 V C -0.061 175.982 176.094 -0.085 0.000 1.042 78 V CA -0.099 62.029 62.300 -0.287 0.000 0.872 78 V CB 2.279 33.983 31.823 -0.198 0.000 0.998 78 V HN 0.894 nan 8.190 nan 0.000 0.423 79 T N 3.555 118.085 114.554 -0.040 0.000 2.944 79 T HA 0.606 4.958 4.350 0.003 0.000 0.284 79 T C -0.273 174.425 174.700 -0.003 0.000 1.010 79 T CA -0.689 61.413 62.100 0.004 0.000 1.025 79 T CB 1.795 70.699 68.868 0.059 0.000 1.079 79 T HN 0.653 nan 8.240 nan 0.000 0.516 87 Q N 2.632 122.434 119.800 0.003 0.000 2.061 87 Q HA -0.145 4.197 4.340 0.003 0.000 0.204 87 Q C 1.417 177.403 176.000 -0.023 0.000 0.984 87 Q CA 1.821 57.623 55.803 -0.003 0.000 0.846 87 Q CB -0.099 28.638 28.738 -0.001 0.000 0.902 87 Q HN 0.801 nan 8.270 nan 0.000 0.421 88 E N 0.557 120.740 120.200 -0.028 0.000 2.048 88 E HA -0.307 4.045 4.350 0.003 0.000 0.202 88 E C 1.902 178.471 176.600 -0.052 0.000 1.021 88 E CA 1.814 58.188 56.400 -0.043 0.000 0.825 88 E CB -0.314 29.364 29.700 -0.036 0.000 0.756 88 E HN 0.529 nan 8.360 nan 0.000 0.454 89 Q N 0.539 120.316 119.800 -0.039 0.000 2.030 89 Q HA -0.222 4.119 4.340 0.003 0.000 0.204 89 Q C 2.205 178.175 176.000 -0.050 0.000 0.986 89 Q CA 1.986 57.764 55.803 -0.041 0.000 0.843 89 Q CB -0.128 28.594 28.738 -0.026 0.000 0.904 89 Q HN 0.281 nan 8.270 nan 0.000 0.420 90 E N -0.725 119.453 120.200 -0.036 0.000 2.118 90 E HA -0.191 4.160 4.350 0.003 0.000 0.195 90 E C 1.908 178.471 176.600 -0.062 0.000 0.992 90 E CA 1.484 57.864 56.400 -0.034 0.000 0.804 90 E CB 0.092 29.788 29.700 -0.008 0.000 0.741 90 E HN 0.307 nan 8.360 nan 0.000 0.458 91 V N 1.394 121.261 119.914 -0.079 0.000 2.358 91 V HA -0.254 3.867 4.120 0.003 0.000 0.246 91 V C 2.273 178.251 176.094 -0.194 0.000 1.047 91 V CA 2.041 64.263 62.300 -0.130 0.000 1.035 91 V CB -0.460 31.289 31.823 -0.123 0.000 0.658 91 V HN 0.242 nan 8.190 nan 0.000 0.452 92 K N -0.145 120.159 120.400 -0.160 0.000 2.063 92 K HA -0.234 4.087 4.320 0.003 0.000 0.208 92 K C 2.272 178.768 176.600 -0.174 0.000 1.048 92 K CA 1.711 57.894 56.287 -0.173 0.000 0.928 92 K CB -0.270 32.157 32.500 -0.120 0.000 0.713 92 K HN 0.541 nan 8.250 nan 0.000 0.442 93 Q N -0.265 119.455 119.800 -0.134 0.000 2.124 93 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 93 Q C 2.291 178.184 176.000 -0.178 0.000 0.977 93 Q CA 1.440 57.167 55.803 -0.126 0.000 0.850 93 Q CB -0.166 28.521 28.738 -0.084 0.000 0.901 93 Q HN 0.482 nan 8.270 nan 0.000 0.429 94 G N 1.102 109.785 108.800 -0.195 0.000 2.396 94 G HA2 -0.187 3.774 3.960 0.003 0.000 0.214 94 G HA3 -0.187 3.774 3.960 0.003 0.000 0.214 94 G C 1.311 175.971 174.900 -0.400 0.000 1.166 94 G CA 0.271 45.214 45.100 -0.261 0.000 0.793 94 G HN 0.157 nan 8.290 nan 0.000 0.533 95 K N -0.215 119.930 120.400 -0.426 0.000 2.097 95 K HA 0.095 4.416 4.320 0.003 0.000 0.205 95 K C 2.381 178.787 176.600 -0.323 0.000 1.050 95 K CA 0.582 56.538 56.287 -0.551 0.000 0.938 95 K CB -0.244 31.726 32.500 -0.884 0.000 0.718 95 K HN 0.288 nan 8.250 nan 0.000 0.442 96 L N 1.322 122.393 121.223 -0.254 0.000 1.989 96 L HA -0.219 4.123 4.340 0.003 0.000 0.211 96 L C 2.058 178.836 176.870 -0.153 0.000 1.071 96 L CA 1.457 56.198 54.840 -0.164 0.000 0.749 96 L CB -0.146 41.835 42.059 -0.129 0.000 0.890 96 L HN 0.149 nan 8.230 nan 0.000 0.431 97 L N -0.765 120.334 121.223 -0.206 0.000 2.156 97 L HA -0.118 4.223 4.340 0.003 0.000 0.208 97 L C 2.719 179.482 176.870 -0.178 0.000 1.095 97 L CA 0.805 55.530 54.840 -0.191 0.000 0.770 97 L CB -0.767 41.104 42.059 -0.312 0.000 0.914 97 L HN 0.348 nan 8.230 nan 0.000 0.439 98 A N -0.139 122.449 122.820 -0.386 0.000 1.930 98 A HA -0.191 4.131 4.320 0.003 0.000 0.217 98 A C 1.915 179.373 177.584 -0.209 0.000 1.175 98 A CA 1.660 53.354 52.037 -0.572 0.000 0.627 98 A CB -0.361 17.962 19.000 -1.129 0.000 0.815 98 A HN 0.307 nan 8.150 nan 0.000 0.443 99 D N -0.309 120.032 120.400 -0.098 0.000 2.144 99 D HA -0.086 4.556 4.640 0.003 0.000 0.200 99 D C 1.736 178.019 176.300 -0.029 0.000 0.978 99 D CA 0.787 54.768 54.000 -0.031 0.000 0.833 99 D CB -0.181 40.616 40.800 -0.005 0.000 0.961 99 D HN 0.250 nan 8.370 nan 0.000 0.470 100 L N 1.022 122.228 121.223 -0.029 0.000 2.056 100 L HA -0.013 4.329 4.340 0.003 0.000 0.207 100 L C 2.415 179.302 176.870 0.028 0.000 1.078 100 L CA 1.108 55.952 54.840 0.006 0.000 0.749 100 L CB -1.189 40.881 42.059 0.019 0.000 0.901 100 L HN -0.071 nan 8.230 nan 0.000 0.433 101 A N -0.671 122.170 122.820 0.034 0.000 1.972 101 A HA -0.246 4.075 4.320 0.003 0.000 0.219 101 A C 2.511 180.124 177.584 0.050 0.000 1.169 101 A CA 1.796 53.874 52.037 0.069 0.000 0.635 101 A CB -0.532 18.546 19.000 0.129 0.000 0.810 101 A HN 0.410 nan 8.150 nan 0.000 0.446 102 R N -0.216 120.294 120.500 0.016 0.000 2.062 102 R HA -0.128 4.214 4.340 0.003 0.000 0.231 102 R C 2.431 178.737 176.300 0.011 0.000 1.136 102 R CA 1.633 57.734 56.100 0.001 0.000 0.948 102 R CB -0.366 29.912 30.300 -0.038 0.000 0.845 102 R HN 0.515 nan 8.270 nan 0.000 0.430 103 R N 0.394 120.900 120.500 0.009 0.000 2.120 103 R HA -0.065 4.276 4.340 0.003 0.000 0.234 103 R C 1.720 178.037 176.300 0.029 0.000 1.123 103 R CA 1.456 57.565 56.100 0.014 0.000 0.975 103 R CB -0.157 30.150 30.300 0.011 0.000 0.866 103 R HN 0.350 nan 8.270 nan 0.000 0.446 104 L N -0.183 121.064 121.223 0.040 0.000 2.567 104 L HA 0.249 4.591 4.340 0.003 0.000 0.225 104 L C 0.892 177.803 176.870 0.069 0.000 1.119 104 L CA 0.449 55.321 54.840 0.053 0.000 0.871 104 L CB 0.381 42.476 42.059 0.060 0.000 1.036 104 L HN 0.618 nan 8.230 nan 0.000 0.459 105 G N 1.067 109.907 108.800 0.067 0.000 2.198 105 G HA2 -0.270 3.691 3.960 0.003 0.000 0.257 105 G HA3 -0.270 3.691 3.960 0.003 0.000 0.257 105 G C -0.046 174.938 174.900 0.141 0.000 1.042 105 G CA -0.334 44.819 45.100 0.087 0.000 0.791 105 G HN 0.106 nan 8.290 nan 0.000 0.502 106 L N 0.497 121.788 121.223 0.113 0.000 2.540 106 L HA 0.191 4.533 4.340 0.003 0.000 0.276 106 L C 1.927 178.883 176.870 0.143 0.000 1.212 106 L CA 0.642 55.552 54.840 0.116 0.000 0.893 106 L CB 0.062 42.166 42.059 0.075 0.000 1.138 106 L HN 0.411 nan 8.230 nan 0.000 0.491 107 H N 3.108 122.118 119.070 -0.100 0.000 2.387 107 H HA -0.119 4.438 4.556 0.002 0.000 0.299 107 H C -0.501 174.783 175.328 -0.074 0.000 1.090 107 H CA 1.141 57.099 56.048 -0.150 0.000 1.332 107 H CB 0.383 29.920 29.762 -0.375 0.000 1.386 107 H HN 0.487 nan 8.280 nan 0.000 0.516 108 Y N -0.183 120.016 120.300 -0.168 0.000 2.519 108 Y HA 0.353 4.904 4.550 0.002 0.000 0.336 108 Y C -1.669 174.176 175.900 -0.092 0.000 1.089 108 Y CA -1.180 56.837 58.100 -0.139 0.000 1.025 108 Y CB 1.352 39.699 38.460 -0.189 0.000 1.318 108 Y HN -0.327 nan 8.280 nan 0.000 0.452 109 V N 5.462 125.013 119.914 -0.606 0.000 2.638 109 V HA 0.558 4.679 4.120 0.003 0.000 0.306 109 V C -1.123 174.501 176.094 -0.783 0.000 1.052 109 V CA -0.974 61.005 62.300 -0.535 0.000 0.885 109 V CB 1.880 33.490 31.823 -0.354 0.000 0.999 109 V HN 0.561 nan 8.190 nan 0.000 0.424 110 V N 5.026 124.655 119.914 -0.475 0.000 2.328 110 V HA 0.370 4.492 4.120 0.003 0.000 0.278 110 V C -0.914 175.047 176.094 -0.221 0.000 1.021 110 V CA -0.645 61.489 62.300 -0.277 0.000 0.838 110 V CB 1.212 33.045 31.823 0.016 0.000 0.999 110 V HN 0.758 nan 8.190 nan 0.000 0.447 111 Y N 3.710 123.740 120.300 -0.450 0.000 2.330 111 Y HA 0.441 4.992 4.550 0.003 0.000 0.336 111 Y C 0.752 176.463 175.900 -0.316 0.000 1.036 111 Y CA -0.697 57.106 58.100 -0.495 0.000 1.125 111 Y CB 1.923 39.982 38.460 -0.668 0.000 1.194 111 Y HN 0.555 nan 8.280 nan 0.000 0.469 112 S N 5.246 120.388 115.700 -0.931 0.000 3.065 112 S HA 0.431 4.903 4.470 0.003 0.000 0.311 112 S C 0.293 174.248 174.600 -1.075 0.000 1.204 112 S CA 0.066 57.835 58.200 -0.719 0.000 1.040 112 S CB -1.326 61.586 63.200 -0.480 0.000 1.436 112 S HN 1.019 nan 8.310 nan 0.000 0.532 113 G N 2.968 111.323 108.800 -0.741 0.000 2.557 113 G HA2 0.725 4.687 3.960 0.003 0.000 0.302 113 G HA3 0.725 4.687 3.960 0.003 0.000 0.302 113 G C -1.340 173.381 174.900 -0.299 0.000 1.311 113 G CA -0.453 44.357 45.100 -0.485 0.000 1.030 113 G HN 0.558 nan 8.290 nan 0.000 0.509 114 L N -1.213 119.892 121.223 -0.197 0.000 2.582 114 L HA 0.391 4.732 4.340 0.003 0.000 0.257 114 L C -0.643 176.192 176.870 -0.059 0.000 0.974 114 L CA -1.055 53.638 54.840 -0.246 0.000 0.851 114 L CB 1.940 43.595 42.059 -0.673 0.000 1.424 114 L HN 0.612 nan 8.230 nan 0.000 0.412 115 E N 1.247 121.483 120.200 0.061 0.000 2.413 115 E HA 0.075 4.427 4.350 0.003 0.000 0.263 115 E C 0.128 176.697 176.600 -0.051 0.000 1.015 115 E CA 0.183 56.607 56.400 0.041 0.000 0.916 115 E CB 0.188 29.944 29.700 0.094 0.000 0.947 115 E HN 0.313 nan 8.360 nan 0.000 0.440 116 N N 3.820 122.489 118.700 -0.051 0.000 2.434 116 N HA -0.035 4.707 4.740 0.003 0.000 0.273 116 N C 0.218 175.625 175.510 -0.171 0.000 1.210 116 N CA 0.049 53.051 53.050 -0.080 0.000 0.992 116 N CB 0.133 38.602 38.487 -0.030 0.000 1.355 116 N HN 0.432 nan 8.380 nan 0.000 0.495 117 I N 2.333 122.723 120.570 -0.300 0.000 2.493 117 I HA -0.186 3.986 4.170 0.003 0.000 0.254 117 I C 2.036 178.016 176.117 -0.227 0.000 1.160 117 I CA 0.961 61.981 61.300 -0.467 0.000 1.445 117 I CB -0.412 37.182 38.000 -0.677 0.000 1.086 117 I HN 0.563 nan 8.210 nan 0.000 0.433 118 K N 1.111 121.420 120.400 -0.152 0.000 2.166 118 K HA -0.122 4.199 4.320 0.003 0.000 0.201 118 K C 2.156 178.724 176.600 -0.054 0.000 1.052 118 K CA 0.624 56.857 56.287 -0.090 0.000 0.969 118 K CB 0.270 32.726 32.500 -0.073 0.000 0.761 118 K HN 0.037 nan 8.250 nan 0.000 0.459 119 K N 0.541 120.912 120.400 -0.048 0.000 1.973 119 K HA -0.147 4.175 4.320 0.003 0.000 0.212 119 K C 2.037 178.631 176.600 -0.010 0.000 1.047 119 K CA 1.253 57.527 56.287 -0.023 0.000 0.937 119 K CB -0.167 32.324 32.500 -0.014 0.000 0.721 119 K HN 0.039 nan 8.250 nan 0.000 0.440 120 L N 0.929 122.147 121.223 -0.008 0.000 2.127 120 L HA -0.149 4.193 4.340 0.003 0.000 0.211 120 L C 2.221 179.115 176.870 0.040 0.000 1.089 120 L CA 1.896 56.755 54.840 0.032 0.000 0.757 120 L CB -0.779 41.323 42.059 0.072 0.000 0.899 120 L HN 0.284 nan 8.230 nan 0.000 0.434 121 T N -1.593 112.973 114.554 0.020 0.000 3.086 121 T HA 0.331 4.682 4.350 0.003 0.000 0.250 121 T C 0.899 175.604 174.700 0.010 0.000 1.074 121 T CA 0.546 62.663 62.100 0.028 0.000 0.988 121 T CB -0.229 68.655 68.868 0.026 0.000 0.988 121 T HN 0.520 nan 8.240 nan 0.000 0.530 122 A N -0.328 122.493 122.820 0.000 0.000 2.914 122 A HA 0.130 4.452 4.320 0.003 0.000 0.280 122 A C 1.622 179.201 177.584 -0.008 0.000 1.447 122 A CA 1.125 53.160 52.037 -0.002 0.000 0.759 122 A CB -2.263 16.740 19.000 0.004 0.000 1.034 122 A HN 1.688 nan 8.150 nan 0.000 0.529 123 G N -1.467 107.323 108.800 -0.018 0.000 2.199 123 G HA2 -0.379 3.583 3.960 0.003 0.000 0.254 123 G HA3 -0.379 3.583 3.960 0.003 0.000 0.254 123 G C 0.932 175.821 174.900 -0.019 0.000 0.982 123 G CA 1.347 46.434 45.100 -0.021 0.000 0.632 123 G HN 1.389 nan 8.290 nan 0.000 0.529 124 R N -0.158 120.333 120.500 -0.014 0.000 2.073 124 R HA 0.243 4.584 4.340 0.003 0.000 0.229 124 R C 0.946 177.237 176.300 -0.016 0.000 1.120 124 R CA 1.125 57.220 56.100 -0.008 0.000 0.967 124 R CB -0.171 30.131 30.300 0.002 0.000 0.862 124 R HN 0.471 nan 8.270 nan 0.000 0.436 125 L N 0.005 121.211 121.223 -0.028 0.000 2.334 125 L HA 0.649 4.991 4.340 0.003 0.000 0.272 125 L C -0.707 176.109 176.870 -0.090 0.000 1.020 125 L CA -1.030 53.775 54.840 -0.057 0.000 0.812 125 L CB 2.037 44.059 42.059 -0.063 0.000 1.264 125 L HN 0.016 nan 8.230 nan 0.000 0.439 126 A N 1.755 124.513 122.820 -0.103 0.000 2.488 126 A HA 0.865 5.186 4.320 0.003 0.000 0.295 126 A C -1.163 176.346 177.584 -0.126 0.000 1.045 126 A CA -0.360 51.609 52.037 -0.113 0.000 0.703 126 A CB 1.770 20.732 19.000 -0.063 0.000 1.271 126 A HN 0.794 nan 8.150 nan 0.000 0.400 127 A N 1.432 124.146 122.820 -0.178 0.000 2.499 127 A HA 0.689 5.011 4.320 0.003 0.000 0.280 127 A C 0.820 178.347 177.584 -0.095 0.000 1.135 127 A CA 0.235 52.169 52.037 -0.172 0.000 0.744 127 A CB 0.621 19.335 19.000 -0.476 0.000 1.213 127 A HN 2.272 nan 8.150 nan 0.000 0.434 128 A N 1.810 124.664 122.820 0.056 0.000 1.986 128 A HA -0.192 4.130 4.320 0.003 0.000 0.220 128 A C 1.731 179.379 177.584 0.107 0.000 1.171 128 A CA 2.037 54.117 52.037 0.073 0.000 0.640 128 A CB -0.890 18.161 19.000 0.086 0.000 0.811 128 A HN 1.149 nan 8.150 nan 0.000 0.451 129 H N -3.598 115.516 119.070 0.073 0.000 2.555 129 H HA 0.104 4.662 4.556 0.002 0.000 0.269 129 H C 1.276 176.647 175.328 0.072 0.000 0.988 129 H CA 0.944 57.034 56.048 0.071 0.000 1.178 129 H CB -0.395 29.408 29.762 0.068 0.000 1.373 129 H HN 0.493 nan 8.280 nan 0.000 0.588 130 F N 1.466 121.170 119.950 -0.410 0.000 2.480 130 F HA 0.105 4.633 4.527 0.002 0.000 0.280 130 F C 2.007 177.676 175.800 -0.218 0.000 1.002 130 F CA 0.096 57.890 58.000 -0.344 0.000 1.325 130 F CB 0.086 38.783 39.000 -0.505 0.000 1.134 130 F HN -0.027 nan 8.300 nan 0.000 0.646 131 D N 0.237 120.636 120.400 -0.001 0.000 2.116 131 D HA -0.161 4.481 4.640 0.003 0.000 0.193 131 D C 2.455 178.746 176.300 -0.014 0.000 0.998 131 D CA 1.664 55.644 54.000 -0.032 0.000 0.836 131 D CB -0.953 39.816 40.800 -0.052 0.000 0.951 131 D HN 0.356 nan 8.370 nan 0.000 0.449 132 G N 1.156 109.952 108.800 -0.006 0.000 2.476 132 G HA2 -0.302 3.659 3.960 0.003 0.000 0.218 132 G HA3 -0.302 3.659 3.960 0.003 0.000 0.218 132 G C 1.585 176.502 174.900 0.028 0.000 1.164 132 G CA 0.875 45.974 45.100 -0.001 0.000 0.768 132 G HN 0.288 nan 8.290 nan 0.000 0.560 133 K N 0.365 120.789 120.400 0.040 0.000 2.211 133 K HA -0.010 4.311 4.320 0.003 0.000 0.203 133 K C 2.725 179.417 176.600 0.154 0.000 1.050 133 K CA 0.704 57.068 56.287 0.129 0.000 0.945 133 K CB -0.253 32.236 32.500 -0.020 0.000 0.732 133 K HN 0.295 nan 8.250 nan 0.000 0.451 134 G N 1.692 110.526 108.800 0.057 0.000 2.414 134 G HA2 -0.257 3.705 3.960 0.003 0.000 0.215 134 G HA3 -0.257 3.705 3.960 0.003 0.000 0.215 134 G C 1.223 176.162 174.900 0.066 0.000 1.188 134 G CA 0.590 45.723 45.100 0.055 0.000 0.783 134 G HN 0.276 nan 8.290 nan 0.000 0.537 135 E N -0.157 120.064 120.200 0.036 0.000 2.049 135 E HA -0.139 4.212 4.350 0.003 0.000 0.198 135 E C 2.759 179.383 176.600 0.039 0.000 1.007 135 E CA 1.368 57.782 56.400 0.023 0.000 0.809 135 E CB -0.209 29.481 29.700 -0.017 0.000 0.749 135 E HN 0.266 nan 8.360 nan 0.000 0.450 136 V N 1.244 121.173 119.914 0.026 0.000 2.287 136 V HA -0.283 3.839 4.120 0.003 0.000 0.248 136 V C 2.174 178.307 176.094 0.066 0.000 1.053 136 V CA 1.911 64.187 62.300 -0.040 0.000 1.027 136 V CB -0.510 31.243 31.823 -0.116 0.000 0.646 136 V HN 0.266 nan 8.190 nan 0.000 0.447 137 E N -0.249 120.061 120.200 0.184 0.000 2.070 137 E HA -0.321 4.030 4.350 0.003 0.000 0.197 137 E C 2.317 179.032 176.600 0.192 0.000 1.004 137 E CA 1.895 58.443 56.400 0.246 0.000 0.805 137 E CB -0.097 29.743 29.700 0.232 0.000 0.744 137 E HN 0.725 nan 8.360 nan 0.000 0.451 138 E N -0.368 119.912 120.200 0.133 0.000 2.106 138 E HA -0.212 4.140 4.350 0.003 0.000 0.192 138 E C 1.962 178.611 176.600 0.081 0.000 0.984 138 E CA 0.714 57.170 56.400 0.093 0.000 0.806 138 E CB -0.180 29.562 29.700 0.070 0.000 0.750 138 E HN 0.263 nan 8.360 nan 0.000 0.458 139 Y N 0.165 120.437 120.300 -0.047 0.000 2.165 139 Y HA -0.272 4.280 4.550 0.002 0.000 0.286 139 Y C 1.686 177.500 175.900 -0.143 0.000 1.155 139 Y CA 1.945 59.966 58.100 -0.132 0.000 1.164 139 Y CB -0.447 37.872 38.460 -0.234 0.000 0.978 139 Y HN 0.085 nan 8.280 nan 0.000 0.513 140 F N 0.129 119.984 119.950 -0.159 0.000 2.120 140 F HA -0.249 4.280 4.527 0.003 0.000 0.300 140 F C 2.444 178.119 175.800 -0.209 0.000 1.095 140 F CA 2.099 59.970 58.000 -0.215 0.000 1.249 140 F CB -0.344 38.550 39.000 -0.177 0.000 0.995 140 F HN -0.024 nan 8.300 nan 0.000 0.480 141 R N -0.497 120.030 120.500 0.044 0.000 2.173 141 R HA -0.049 4.293 4.340 0.003 0.000 0.208 141 R C 1.577 177.834 176.300 -0.071 0.000 1.035 141 R CA 0.865 56.964 56.100 -0.002 0.000 1.004 141 R CB -0.307 30.009 30.300 0.027 0.000 0.917 141 R HN 0.201 nan 8.270 nan 0.000 0.462 142 D N 1.375 121.699 120.400 -0.127 0.000 2.144 142 D HA -0.136 4.506 4.640 0.003 0.000 0.199 142 D C 1.745 177.907 176.300 -0.230 0.000 0.984 142 D CA 1.234 55.137 54.000 -0.161 0.000 0.834 142 D CB 0.033 40.735 40.800 -0.163 0.000 0.955 142 D HN 0.390 nan 8.370 nan 0.000 0.465 143 I N -3.993 116.355 120.570 -0.370 0.000 3.883 143 I HA 0.356 4.528 4.170 0.003 0.000 0.326 143 I C 1.129 177.137 176.117 -0.182 0.000 1.283 143 I CA 0.319 61.421 61.300 -0.331 0.000 1.161 143 I CB 0.139 37.817 38.000 -0.537 0.000 1.012 143 I HN -0.030 nan 8.210 nan 0.000 0.421 144 G N 1.886 110.613 108.800 -0.122 0.000 2.160 144 G HA2 -0.219 3.743 3.960 0.003 0.000 0.251 144 G HA3 -0.219 3.743 3.960 0.003 0.000 0.251 144 G C 0.145 175.033 174.900 -0.020 0.000 1.008 144 G CA 0.209 45.276 45.100 -0.055 0.000 0.724 144 G HN 0.312 nan 8.290 nan 0.000 0.514 145 V N 2.363 122.279 119.914 0.003 0.000 2.572 145 V HA 0.325 4.447 4.120 0.003 0.000 0.291 145 V C -1.007 175.125 176.094 0.064 0.000 1.039 145 V CA -0.806 61.534 62.300 0.066 0.000 1.055 145 V CB 1.142 33.082 31.823 0.194 0.000 0.969 145 V HN 0.298 nan 8.190 nan 0.000 0.482 146 P HA 0.205 nan 4.420 nan 0.000 0.275 146 P C -0.672 176.637 177.300 0.014 0.000 1.276 146 P CA 0.093 63.235 63.100 0.071 0.000 0.782 146 P CB 0.597 32.362 31.700 0.109 0.000 0.851 147 M N 3.034 122.617 119.600 -0.028 0.000 2.371 147 M HA 0.321 4.803 4.480 0.003 0.000 0.287 147 M C -1.573 174.664 176.300 -0.105 0.000 1.149 147 M CA -0.217 54.951 55.300 -0.220 0.000 0.929 147 M CB 2.807 35.185 32.600 -0.369 0.000 1.683 147 M HN 0.062 nan 8.290 nan 0.000 0.470 148 T N 2.391 116.838 114.554 -0.178 0.000 2.792 148 T HA 0.373 4.724 4.350 0.003 0.000 0.280 148 T C -0.441 174.203 174.700 -0.093 0.000 0.990 148 T CA -0.307 61.777 62.100 -0.027 0.000 0.960 148 T CB 1.411 70.363 68.868 0.140 0.000 0.939 148 T HN 0.624 nan 8.240 nan 0.000 0.439 149 S N 2.356 118.031 115.700 -0.042 0.000 2.525 149 S HA 0.558 5.030 4.470 0.003 0.000 0.278 149 S C -0.028 174.542 174.600 -0.051 0.000 1.234 149 S CA -0.749 57.421 58.200 -0.050 0.000 1.058 149 S CB 0.143 63.344 63.200 0.002 0.000 0.983 149 S HN 0.615 nan 8.310 nan 0.000 0.495 150 V N 4.165 124.028 119.914 -0.084 0.000 2.357 150 V HA 0.638 4.760 4.120 0.003 0.000 0.284 150 V C -0.367 175.667 176.094 -0.100 0.000 1.018 150 V CA -0.981 61.280 62.300 -0.065 0.000 0.841 150 V CB 0.925 32.733 31.823 -0.025 0.000 0.991 150 V HN 0.827 nan 8.190 nan 0.000 0.437 151 R N 4.428 124.884 120.500 -0.073 0.000 2.233 151 R HA 0.579 4.920 4.340 0.003 0.000 0.334 151 R C -1.009 175.253 176.300 -0.063 0.000 1.037 151 R CA -0.542 55.510 56.100 -0.082 0.000 0.920 151 R CB 1.192 31.478 30.300 -0.024 0.000 1.137 151 R HN 0.672 nan 8.270 nan 0.000 0.492 152 L N 5.306 126.483 121.223 -0.076 0.000 2.397 152 L HA 0.298 4.639 4.340 0.003 0.000 0.271 152 L C -1.589 175.257 176.870 -0.039 0.000 1.148 152 L CA -1.223 53.597 54.840 -0.034 0.000 0.825 152 L CB 0.311 42.403 42.059 0.055 0.000 1.117 152 L HN 0.412 nan 8.230 nan 0.000 0.456 153 P HA 0.074 nan 4.420 nan 0.000 0.293 153 P C -0.660 176.582 177.300 -0.098 0.000 1.304 153 P CA -0.863 62.175 63.100 -0.103 0.000 0.767 153 P CB 0.641 32.233 31.700 -0.181 0.000 1.247 154 C N 1.336 120.554 119.300 -0.137 0.000 2.523 154 C HA 0.023 4.485 4.460 0.003 0.000 0.406 154 C C 0.234 175.184 174.990 -0.067 0.000 1.449 154 C CA -0.119 58.827 59.018 -0.120 0.000 1.588 154 C CB -2.390 25.300 27.740 -0.083 0.000 2.514 154 C HN 0.225 nan 8.230 nan 0.000 0.606 155 Y N 6.513 126.748 120.300 -0.108 0.000 2.497 155 Y HA 0.231 4.783 4.550 0.002 0.000 0.334 155 Y C 0.959 176.765 175.900 -0.156 0.000 1.199 155 Y CA -0.563 57.400 58.100 -0.228 0.000 1.425 155 Y CB -0.292 38.081 38.460 -0.146 0.000 1.291 155 Y HN 0.668 nan 8.280 nan 0.000 0.562 156 F N 0.442 120.268 119.950 -0.208 0.000 2.202 156 F HA -0.159 4.369 4.527 0.002 0.000 0.301 156 F C 1.824 177.366 175.800 -0.430 0.000 1.082 156 F CA 1.096 58.798 58.000 -0.496 0.000 1.313 156 F CB -0.871 37.303 39.000 -1.377 0.000 1.024 156 F HN 0.505 nan 8.300 nan 0.000 0.495 157 E N -0.045 120.076 120.200 -0.132 0.000 2.333 157 E HA -0.144 4.208 4.350 0.003 0.000 0.198 157 E C 1.807 178.561 176.600 0.257 0.000 1.007 157 E CA 0.617 57.086 56.400 0.116 0.000 0.845 157 E CB -0.464 29.304 29.700 0.113 0.000 0.766 157 E HN 0.274 nan 8.360 nan 0.000 0.507 158 N N 0.112 119.003 118.700 0.318 0.000 2.309 158 N HA -0.090 4.652 4.740 0.003 0.000 0.182 158 N C 1.494 177.287 175.510 0.471 0.000 1.018 158 N CA 0.639 53.934 53.050 0.408 0.000 0.876 158 N CB -0.049 38.723 38.487 0.475 0.000 0.972 158 N HN 0.256 nan 8.380 nan 0.000 0.434 159 L N 0.392 121.909 121.223 0.489 0.000 2.187 159 L HA -0.108 4.233 4.340 0.003 0.000 0.213 159 L C 1.875 179.015 176.870 0.449 0.000 1.100 159 L CA 0.746 55.922 54.840 0.559 0.000 0.765 159 L CB -0.327 42.155 42.059 0.704 0.000 0.904 159 L HN 0.120 nan 8.230 nan 0.000 0.437 160 L N -1.944 119.404 121.223 0.208 0.000 2.341 160 L HA -0.015 4.326 4.340 0.003 0.000 0.214 160 L C 1.903 178.815 176.870 0.070 0.000 1.115 160 L CA 0.310 55.133 54.840 -0.027 0.000 0.820 160 L CB -0.051 41.916 42.059 -0.155 0.000 0.944 160 L HN 0.151 nan 8.230 nan 0.000 0.452 161 S N -2.065 113.716 115.700 0.136 0.000 3.128 161 S HA 0.079 4.551 4.470 0.003 0.000 0.171 161 S C 1.648 176.236 174.600 -0.019 0.000 0.707 161 S CA -0.265 57.963 58.200 0.046 0.000 0.851 161 S CB -0.229 63.014 63.200 0.073 0.000 0.872 161 S HN 0.210 nan 8.310 nan 0.000 0.724 162 H N 0.547 119.575 119.070 -0.070 0.000 2.387 162 H HA 0.129 4.687 4.556 0.003 0.000 0.299 162 H C 0.554 175.671 175.328 -0.352 0.000 1.090 162 H CA 1.435 57.302 56.048 -0.301 0.000 1.332 162 H CB -0.121 29.290 29.762 -0.586 0.000 1.386 162 H HN 0.261 nan 8.280 nan 0.000 0.516 163 F N -0.243 119.875 119.950 0.281 0.000 2.668 163 F HA 0.198 4.728 4.527 0.004 0.000 0.301 163 F C 0.088 176.029 175.800 0.235 0.000 1.106 163 F CA -0.773 57.368 58.000 0.236 0.000 1.289 163 F CB 0.064 39.191 39.000 0.212 0.000 1.006 163 F HN -0.029 nan 8.300 nan 0.000 0.535 164 L N 3.990 125.410 121.223 0.329 0.000 2.660 164 L HA 0.128 4.470 4.340 0.003 0.000 0.272 164 L C -2.194 174.847 176.870 0.284 0.000 1.194 164 L CA -1.372 53.653 54.840 0.308 0.000 0.945 164 L CB -0.163 42.022 42.059 0.210 0.000 1.212 164 L HN -0.125 nan 8.230 nan 0.000 0.490 165 P HA 0.010 nan 4.420 nan 0.000 0.264 165 P C -1.007 176.483 177.300 0.317 0.000 1.193 165 P CA 0.028 63.292 63.100 0.274 0.000 0.763 165 P CB 0.380 32.214 31.700 0.223 0.000 0.810 166 Q N 2.292 122.250 119.800 0.263 0.000 2.259 166 Q HA 0.137 4.479 4.340 0.003 0.000 0.249 166 Q C 0.216 176.338 176.000 0.202 0.000 0.914 166 Q CA -0.341 55.594 55.803 0.220 0.000 0.904 166 Q CB 1.002 29.815 28.738 0.125 0.000 1.213 166 Q HN 0.337 nan 8.270 nan 0.000 0.428 167 K N 1.246 121.696 120.400 0.084 0.000 2.436 167 K HA 0.213 4.535 4.320 0.003 0.000 0.282 167 K C -0.270 176.215 176.600 -0.191 0.000 1.044 167 K CA -0.156 55.932 56.287 -0.332 0.000 1.028 167 K CB 0.414 32.719 32.500 -0.326 0.000 0.919 167 K HN 0.653 nan 8.250 nan 0.000 0.474 168 A N 5.972 128.665 122.820 -0.211 0.000 2.409 168 A HA 0.163 4.484 4.320 0.003 0.000 0.246 168 A C -1.585 175.955 177.584 -0.074 0.000 1.099 168 A CA -1.078 50.917 52.037 -0.069 0.000 0.789 168 A CB -0.289 18.714 19.000 0.005 0.000 1.053 168 A HN 0.734 nan 8.150 nan 0.000 0.503 169 P HA -0.144 nan 4.420 nan 0.000 0.219 169 P C 0.495 177.773 177.300 -0.037 0.000 1.146 169 P CA 1.672 64.754 63.100 -0.031 0.000 0.808 169 P CB -0.015 31.674 31.700 -0.019 0.000 0.779 170 D N -1.881 118.497 120.400 -0.037 0.000 2.323 170 D HA 0.025 4.667 4.640 0.003 0.000 0.209 170 D C 1.570 177.841 176.300 -0.048 0.000 0.973 170 D CA 1.072 55.054 54.000 -0.030 0.000 0.874 170 D CB -1.055 39.740 40.800 -0.009 0.000 0.930 170 D HN 0.212 nan 8.370 nan 0.000 0.521 171 G N 0.515 109.261 108.800 -0.090 0.000 2.179 171 G HA2 -0.341 3.621 3.960 0.003 0.000 0.260 171 G HA3 -0.341 3.621 3.960 0.003 0.000 0.260 171 G C 0.758 175.587 174.900 -0.119 0.000 0.977 171 G CA 0.464 45.497 45.100 -0.112 0.000 0.641 171 G HN 0.502 nan 8.290 nan 0.000 0.533 172 K N 0.224 120.567 120.400 -0.095 0.000 2.506 172 K HA 0.462 4.783 4.320 0.003 0.000 0.204 172 K C 0.462 177.033 176.600 -0.049 0.000 1.045 172 K CA 0.556 56.812 56.287 -0.050 0.000 1.074 172 K CB 0.923 33.419 32.500 -0.007 0.000 0.842 172 K HN 0.662 nan 8.250 nan 0.000 0.514 173 S N -0.879 114.722 115.700 -0.166 0.000 2.661 173 S HA 0.530 5.001 4.470 0.003 0.000 0.268 173 S C -1.534 172.854 174.600 -0.353 0.000 1.162 173 S CA -0.945 57.193 58.200 -0.104 0.000 0.817 173 S CB 0.920 64.129 63.200 0.015 0.000 1.141 173 S HN 0.097 nan 8.310 nan 0.000 0.477 174 Y N -0.656 119.637 120.300 -0.012 0.000 2.524 174 Y HA 0.711 5.262 4.550 0.002 0.000 0.347 174 Y C -1.194 174.747 175.900 0.068 0.000 1.005 174 Y CA -1.084 57.034 58.100 0.030 0.000 1.025 174 Y CB 1.606 40.074 38.460 0.012 0.000 1.275 174 Y HN 0.549 nan 8.280 nan 0.000 0.460 175 L N 3.449 124.812 121.223 0.233 0.000 2.305 175 L HA 0.437 4.778 4.340 0.003 0.000 0.284 175 L C -0.936 176.053 176.870 0.199 0.000 1.013 175 L CA -0.678 54.281 54.840 0.198 0.000 0.819 175 L CB 1.274 43.418 42.059 0.143 0.000 1.227 175 L HN 0.528 nan 8.230 nan 0.000 0.417 176 L N 4.228 125.561 121.223 0.184 0.000 2.257 176 L HA 0.481 4.822 4.340 0.003 0.000 0.290 176 L C 0.180 177.147 176.870 0.162 0.000 1.044 176 L CA 0.122 55.070 54.840 0.181 0.000 0.810 176 L CB 1.025 43.176 42.059 0.155 0.000 1.193 176 L HN 0.722 nan 8.230 nan 0.000 0.425 177 S N 6.323 122.148 115.700 0.209 0.000 2.404 177 S HA 0.568 5.039 4.470 0.003 0.000 0.309 177 S C -0.449 174.295 174.600 0.240 0.000 1.076 177 S CA -0.659 57.677 58.200 0.227 0.000 1.095 177 S CB 0.554 63.907 63.200 0.256 0.000 0.972 177 S HN 0.701 nan 8.310 nan 0.000 0.484 178 L N 4.770 125.994 121.223 0.001 0.000 2.573 178 L HA 0.385 4.727 4.340 0.003 0.000 0.260 178 L C -2.592 174.015 176.870 -0.439 0.000 0.997 178 L CA -1.956 52.687 54.840 -0.329 0.000 0.890 178 L CB 2.707 44.534 42.059 -0.386 0.000 1.179 178 L HN 0.499 nan 8.230 nan 0.000 0.439 179 P HA 0.048 nan 4.420 nan 0.000 0.232 179 P C 0.575 177.574 177.300 -0.503 0.000 1.738 179 P CA 0.152 62.830 63.100 -0.703 0.000 0.948 179 P CB 0.155 31.239 31.700 -1.026 0.000 1.943 180 T N -0.811 113.626 114.554 -0.196 0.000 3.060 180 T HA 0.301 4.652 4.350 0.003 0.000 0.249 180 T C 1.190 175.921 174.700 0.052 0.000 1.079 180 T CA 0.833 62.975 62.100 0.070 0.000 1.013 180 T CB -0.391 68.538 68.868 0.103 0.000 0.975 180 T HN 0.410 nan 8.240 nan 0.000 0.518 181 G N 2.211 111.013 108.800 0.004 0.000 2.614 181 G HA2 -0.374 3.588 3.960 0.003 0.000 0.303 181 G HA3 -0.374 3.588 3.960 0.003 0.000 0.303 181 G C 0.291 175.214 174.900 0.037 0.000 1.270 181 G CA 0.671 45.783 45.100 0.020 0.000 0.988 181 G HN 0.598 nan 8.290 nan 0.000 0.551 182 D N -0.162 120.260 120.400 0.037 0.000 2.339 182 D HA 0.262 4.904 4.640 0.003 0.000 0.217 182 D C 0.953 177.279 176.300 0.044 0.000 1.050 182 D CA 0.481 54.505 54.000 0.040 0.000 0.856 182 D CB 0.004 40.822 40.800 0.031 0.000 0.922 182 D HN 0.516 nan 8.370 nan 0.000 0.518 183 V N 1.602 121.546 119.914 0.049 0.000 2.406 183 V HA 0.283 4.404 4.120 0.003 0.000 0.272 183 V C -2.252 173.875 176.094 0.056 0.000 1.043 183 V CA -1.852 60.474 62.300 0.043 0.000 0.915 183 V CB 1.280 33.127 31.823 0.039 0.000 0.988 183 V HN -0.076 nan 8.190 nan 0.000 0.466 184 P HA 0.087 nan 4.420 nan 0.000 0.264 184 P C -0.203 177.106 177.300 0.015 0.000 1.229 184 P CA 0.242 63.370 63.100 0.047 0.000 0.780 184 P CB 0.258 31.962 31.700 0.006 0.000 0.808 185 M N 3.617 123.251 119.600 0.056 0.000 2.211 185 M HA 0.126 4.608 4.480 0.003 0.000 0.356 185 M C 0.043 176.316 176.300 -0.046 0.000 1.216 185 M CA -0.091 55.183 55.300 -0.043 0.000 1.134 185 M CB 0.468 33.053 32.600 -0.026 0.000 1.564 185 M HN 0.256 nan 8.290 nan 0.000 0.463 186 D N 2.895 123.179 120.400 -0.194 0.000 2.362 186 D HA 0.457 5.098 4.640 0.003 0.000 0.242 186 D C -0.118 176.123 176.300 -0.099 0.000 1.132 186 D CA 0.528 54.439 54.000 -0.148 0.000 0.907 186 D CB 1.371 42.051 40.800 -0.199 0.000 1.195 186 D HN 0.832 nan 8.370 nan 0.000 0.429 187 G N 0.015 108.799 108.800 -0.026 0.000 2.698 187 G HA2 0.594 4.556 3.960 0.003 0.000 0.293 187 G HA3 0.594 4.556 3.960 0.003 0.000 0.293 187 G C -1.038 173.593 174.900 -0.448 0.000 1.437 187 G CA -0.738 44.301 45.100 -0.102 0.000 0.852 187 G HN 0.484 nan 8.290 nan 0.000 0.499 188 M N -0.589 118.404 119.600 -1.012 0.000 2.644 188 M HA 0.757 5.239 4.480 0.003 0.000 0.273 188 M C -0.796 174.618 176.300 -1.478 0.000 1.253 188 M CA -0.906 53.703 55.300 -1.152 0.000 0.852 188 M CB 2.024 34.355 32.600 -0.448 0.000 1.708 188 M HN 0.615 nan 8.290 nan 0.000 0.471 189 S N 0.801 115.925 115.700 -0.960 0.000 2.481 189 S HA 0.237 4.709 4.470 0.003 0.000 0.276 189 S C 0.650 174.986 174.600 -0.441 0.000 1.247 189 S CA -0.523 57.303 58.200 -0.624 0.000 1.053 189 S CB 1.147 64.193 63.200 -0.256 0.000 0.925 189 S HN 0.703 nan 8.310 nan 0.000 0.491 190 V N 5.441 125.039 119.914 -0.527 0.000 2.594 190 V HA -0.084 4.038 4.120 0.003 0.000 0.253 190 V C 2.107 177.993 176.094 -0.347 0.000 1.069 190 V CA 2.478 64.414 62.300 -0.606 0.000 1.082 190 V CB -0.673 30.399 31.823 -1.252 0.000 0.680 190 V HN 0.984 nan 8.190 nan 0.000 0.469 191 S N 0.078 115.648 115.700 -0.216 0.000 2.442 191 S HA -0.146 4.325 4.470 0.003 0.000 0.236 191 S C 1.356 175.911 174.600 -0.076 0.000 1.007 191 S CA 1.386 59.530 58.200 -0.093 0.000 0.965 191 S CB -0.321 62.894 63.200 0.024 0.000 0.773 191 S HN 0.701 nan 8.310 nan 0.000 0.504 192 D N 0.759 121.104 120.400 -0.093 0.000 2.328 192 D HA 0.122 4.764 4.640 0.003 0.000 0.226 192 D C 1.442 177.674 176.300 -0.112 0.000 1.066 192 D CA -0.028 53.931 54.000 -0.068 0.000 0.861 192 D CB 0.009 40.787 40.800 -0.036 0.000 0.912 192 D HN 0.236 nan 8.370 nan 0.000 0.521 193 L N 0.974 122.100 121.223 -0.162 0.000 2.027 193 L HA 0.047 4.388 4.340 0.003 0.000 0.206 193 L C 2.132 178.883 176.870 -0.197 0.000 1.074 193 L CA 1.786 56.514 54.840 -0.187 0.000 0.745 193 L CB -0.976 40.947 42.059 -0.226 0.000 0.898 193 L HN 0.073 nan 8.230 nan 0.000 0.433 194 G N 0.213 108.898 108.800 -0.191 0.000 2.719 194 G HA2 -0.327 3.634 3.960 0.003 0.000 0.219 194 G HA3 -0.327 3.634 3.960 0.003 0.000 0.219 194 G C -0.557 174.269 174.900 -0.124 0.000 1.234 194 G CA 1.299 46.294 45.100 -0.176 0.000 0.788 194 G HN 0.394 nan 8.290 nan 0.000 0.619 195 P HA -0.042 nan 4.420 nan 0.000 0.218 195 P C 2.116 179.386 177.300 -0.050 0.000 1.148 195 P CA 1.059 64.135 63.100 -0.039 0.000 0.822 195 P CB -0.166 31.521 31.700 -0.021 0.000 0.784 196 V N -0.491 119.374 119.914 -0.082 0.000 2.287 196 V HA -0.204 3.918 4.120 0.003 0.000 0.248 196 V C 2.417 178.449 176.094 -0.104 0.000 1.053 196 V CA 1.904 64.144 62.300 -0.100 0.000 1.027 196 V CB -1.244 30.511 31.823 -0.114 0.000 0.646 196 V HN -0.014 nan 8.190 nan 0.000 0.447 197 V N -0.505 119.335 119.914 -0.123 0.000 2.719 197 V HA -0.131 3.991 4.120 0.003 0.000 0.252 197 V C 2.253 178.327 176.094 -0.034 0.000 1.065 197 V CA 1.431 63.668 62.300 -0.106 0.000 1.086 197 V CB -0.351 31.320 31.823 -0.254 0.000 0.700 197 V HN 0.495 nan 8.190 nan 0.000 0.467 198 L N 0.249 121.459 121.223 -0.021 0.000 2.093 198 L HA -0.099 4.243 4.340 0.003 0.000 0.208 198 L C 2.469 179.419 176.870 0.133 0.000 1.085 198 L CA 2.033 56.920 54.840 0.078 0.000 0.755 198 L CB -0.609 41.501 42.059 0.085 0.000 0.904 198 L HN 0.256 nan 8.230 nan 0.000 0.435 199 S N -0.433 115.308 115.700 0.069 0.000 2.382 199 S HA -0.120 4.351 4.470 0.003 0.000 0.228 199 S C 1.894 176.574 174.600 0.133 0.000 1.027 199 S CA 1.612 59.864 58.200 0.087 0.000 0.991 199 S CB -0.433 62.776 63.200 0.016 0.000 0.823 199 S HN 0.447 nan 8.310 nan 0.000 0.469 200 L N 0.663 121.926 121.223 0.066 0.000 2.027 200 L HA -0.072 4.269 4.340 0.003 0.000 0.206 200 L C 2.147 179.195 176.870 0.297 0.000 1.074 200 L CA 0.663 55.610 54.840 0.178 0.000 0.745 200 L CB -0.589 41.564 42.059 0.155 0.000 0.898 200 L HN 0.242 nan 8.230 nan 0.000 0.433 201 L N 0.029 121.424 121.223 0.286 0.000 2.187 201 L HA -0.211 4.131 4.340 0.003 0.000 0.213 201 L C 2.380 179.465 176.870 0.360 0.000 1.100 201 L CA 1.729 56.724 54.840 0.258 0.000 0.765 201 L CB -0.825 41.195 42.059 -0.064 0.000 0.904 201 L HN 0.226 nan 8.230 nan 0.000 0.437 202 K N -1.916 118.697 120.400 0.355 0.000 2.262 202 K HA 0.107 4.429 4.320 0.003 0.000 0.200 202 K C 0.590 177.305 176.600 0.192 0.000 1.049 202 K CA 0.467 56.951 56.287 0.328 0.000 0.979 202 K CB 0.235 32.880 32.500 0.241 0.000 0.773 202 K HN 0.117 nan 8.250 nan 0.000 0.474 203 M N 0.678 120.378 119.600 0.166 0.000 3.062 203 M HA 0.196 4.677 4.480 0.003 0.000 0.270 203 M C -2.378 173.898 176.300 -0.040 0.000 1.270 203 M CA -2.000 53.345 55.300 0.076 0.000 0.702 203 M CB 0.656 33.321 32.600 0.108 0.000 1.398 203 M HN -0.216 nan 8.290 nan 0.000 0.490 204 P HA -0.186 nan 4.420 nan 0.000 0.216 204 P C 0.882 177.973 177.300 -0.349 0.000 1.154 204 P CA 1.700 64.374 63.100 -0.711 0.000 0.865 204 P CB 0.260 31.536 31.700 -0.707 0.000 0.789 205 E N -0.537 119.545 120.200 -0.197 0.000 2.219 205 E HA -0.204 4.147 4.350 0.003 0.000 0.198 205 E C 1.912 178.413 176.600 -0.166 0.000 0.998 205 E CA 1.217 57.536 56.400 -0.135 0.000 0.818 205 E CB -0.546 29.098 29.700 -0.093 0.000 0.741 205 E HN 0.338 nan 8.360 nan 0.000 0.477 206 K N -0.793 119.438 120.400 -0.282 0.000 2.242 206 K HA 0.001 4.323 4.320 0.003 0.000 0.200 206 K C 0.873 177.193 176.600 -0.465 0.000 1.050 206 K CA 0.639 56.636 56.287 -0.482 0.000 0.981 206 K CB 0.191 32.181 32.500 -0.850 0.000 0.795 206 K HN 0.203 nan 8.250 nan 0.000 0.477 207 Y N 0.655 120.959 120.300 0.006 0.000 2.444 207 Y HA 0.146 4.697 4.550 0.002 0.000 0.249 207 Y C 0.338 176.307 175.900 0.115 0.000 1.134 207 Y CA -0.906 57.234 58.100 0.065 0.000 1.261 207 Y CB 0.612 39.133 38.460 0.102 0.000 1.143 207 Y HN -0.214 nan 8.280 nan 0.000 0.523 208 V N -0.329 119.714 119.914 0.214 0.000 2.928 208 V HA 0.310 4.432 4.120 0.003 0.000 0.307 208 V C 1.368 177.545 176.094 0.137 0.000 1.105 208 V CA 0.516 62.952 62.300 0.226 0.000 1.223 208 V CB 0.088 31.999 31.823 0.147 0.000 0.930 208 V HN 0.635 nan 8.190 nan 0.000 0.499 209 G N 1.993 110.861 108.800 0.114 0.000 2.179 209 G HA2 -0.233 3.729 3.960 0.003 0.000 0.260 209 G HA3 -0.233 3.729 3.960 0.003 0.000 0.260 209 G C 0.143 175.086 174.900 0.072 0.000 0.977 209 G CA 0.555 45.698 45.100 0.071 0.000 0.641 209 G HN 0.914 nan 8.290 nan 0.000 0.533 210 Q N 0.124 119.983 119.800 0.098 0.000 2.266 210 Q HA 0.499 4.841 4.340 0.003 0.000 0.261 210 Q C -0.701 175.343 176.000 0.073 0.000 0.985 210 Q CA -0.774 55.087 55.803 0.097 0.000 0.873 210 Q CB 0.946 29.772 28.738 0.147 0.000 1.306 210 Q HN 0.276 nan 8.270 nan 0.000 0.447 211 N N 2.771 121.507 118.700 0.060 0.000 2.518 211 N HA 0.348 5.090 4.740 0.003 0.000 0.254 211 N C -1.011 174.522 175.510 0.037 0.000 0.979 211 N CA -0.137 52.938 53.050 0.042 0.000 0.930 211 N CB 1.143 39.659 38.487 0.048 0.000 1.152 211 N HN 0.452 nan 8.380 nan 0.000 0.505 212 I N 1.134 121.715 120.570 0.019 0.000 2.291 212 I HA 0.203 4.374 4.170 0.003 0.000 0.290 212 I C 1.106 177.217 176.117 -0.011 0.000 1.050 212 I CA -0.604 60.697 61.300 0.003 0.000 1.245 212 I CB 0.934 38.917 38.000 -0.029 0.000 1.405 212 I HN 0.353 nan 8.210 nan 0.000 0.478 213 G N 7.790 116.591 108.800 0.000 0.000 2.360 213 G HA2 0.434 4.395 3.960 0.003 0.000 0.279 213 G HA3 0.434 4.395 3.960 0.003 0.000 0.279 213 G C -0.226 174.657 174.900 -0.028 0.000 1.189 213 G CA -0.472 44.626 45.100 -0.003 0.000 0.941 213 G HN 0.470 nan 8.290 nan 0.000 0.445 214 L N 2.142 123.338 121.223 -0.045 0.000 2.305 214 L HA 0.580 4.922 4.340 0.003 0.000 0.281 214 L C 0.557 177.379 176.870 -0.080 0.000 1.085 214 L CA -0.207 54.594 54.840 -0.065 0.000 0.813 214 L CB 1.514 43.526 42.059 -0.078 0.000 1.157 214 L HN 0.547 nan 8.230 nan 0.000 0.436 215 S N 0.801 116.455 115.700 -0.077 0.000 2.542 215 S HA 0.266 4.738 4.470 0.003 0.000 0.276 215 S C -0.083 174.485 174.600 -0.053 0.000 1.148 215 S CA -0.370 57.780 58.200 -0.083 0.000 0.886 215 S CB 2.044 65.198 63.200 -0.078 0.000 1.109 215 S HN 0.642 nan 8.310 nan 0.000 0.458 216 T N 1.334 115.871 114.554 -0.028 0.000 2.985 216 T HA 0.384 4.736 4.350 0.003 0.000 0.254 216 T C 0.160 174.892 174.700 0.053 0.000 1.021 216 T CA 0.891 63.013 62.100 0.036 0.000 0.957 216 T CB -0.728 68.197 68.868 0.095 0.000 1.047 216 T HN 1.164 nan 8.240 nan 0.000 0.511 217 C N 0.060 119.371 119.300 0.018 0.000 3.275 217 C HA 0.701 5.162 4.460 0.003 0.000 0.345 217 C C -1.297 173.568 174.990 -0.208 0.000 1.257 217 C CA -1.593 57.359 59.018 -0.110 0.000 1.203 217 C CB 1.201 28.898 27.740 -0.072 0.000 1.492 217 C HN 0.228 nan 8.230 nan 0.000 0.484 218 R N 1.369 121.627 120.500 -0.403 0.000 2.371 218 R HA 0.616 4.958 4.340 0.003 0.000 0.312 218 R C -1.087 174.972 176.300 -0.401 0.000 0.980 218 R CA -0.285 55.645 56.100 -0.283 0.000 0.867 218 R CB 0.685 30.892 30.300 -0.155 0.000 1.163 218 R HN 0.825 nan 8.270 nan 0.000 0.492 219 H N 0.656 119.791 119.070 0.108 0.000 2.637 219 H HA 0.216 4.773 4.556 0.002 0.000 0.363 219 H C 0.239 175.714 175.328 0.245 0.000 1.131 219 H CA -0.636 55.483 56.048 0.119 0.000 1.183 219 H CB 2.111 31.837 29.762 -0.061 0.000 1.637 219 H HN 0.540 nan 8.280 nan 0.000 0.531 220 T N -1.536 113.201 114.554 0.305 0.000 2.828 220 T HA 0.325 4.677 4.350 0.003 0.000 0.290 220 T C 1.528 176.414 174.700 0.309 0.000 1.019 220 T CA -0.168 62.071 62.100 0.232 0.000 1.031 220 T CB 1.047 69.999 68.868 0.140 0.000 1.001 220 T HN 0.628 nan 8.240 nan 0.000 0.531 221 A N 0.069 122.993 122.820 0.173 0.000 1.978 221 A HA -0.093 4.229 4.320 0.003 0.000 0.220 221 A C 2.291 179.974 177.584 0.165 0.000 1.170 221 A CA 1.874 53.988 52.037 0.129 0.000 0.636 221 A CB -1.114 17.889 19.000 0.005 0.000 0.810 221 A HN 1.046 nan 8.150 nan 0.000 0.448 222 E N -0.104 120.173 120.200 0.129 0.000 2.058 222 E HA -0.246 4.105 4.350 0.003 0.000 0.194 222 E C 1.889 178.544 176.600 0.093 0.000 0.997 222 E CA 1.577 58.038 56.400 0.102 0.000 0.801 222 E CB -0.134 29.614 29.700 0.079 0.000 0.746 222 E HN 0.767 nan 8.360 nan 0.000 0.450 223 E N -0.725 119.537 120.200 0.103 0.000 2.106 223 E HA -0.182 4.169 4.350 0.003 0.000 0.192 223 E C 1.898 178.451 176.600 -0.079 0.000 0.984 223 E CA 0.979 57.380 56.400 0.003 0.000 0.806 223 E CB -0.144 29.569 29.700 0.021 0.000 0.750 223 E HN 0.359 nan 8.360 nan 0.000 0.458 224 Y N 0.813 121.085 120.300 -0.046 0.000 2.128 224 Y HA -0.283 4.269 4.550 0.003 0.000 0.284 224 Y C 2.456 178.336 175.900 -0.033 0.000 1.154 224 Y CA 1.487 59.563 58.100 -0.040 0.000 1.149 224 Y CB -0.398 38.073 38.460 0.019 0.000 0.976 224 Y HN 0.061 nan 8.280 nan 0.000 0.505 225 A N -0.302 122.612 122.820 0.156 0.000 1.933 225 A HA -0.128 4.193 4.320 0.003 0.000 0.218 225 A C 2.393 179.981 177.584 0.008 0.000 1.175 225 A CA 1.688 53.773 52.037 0.080 0.000 0.628 225 A CB -1.245 17.811 19.000 0.094 0.000 0.814 225 A HN 0.436 nan 8.150 nan 0.000 0.444 226 A N -0.299 122.518 122.820 -0.005 0.000 1.902 226 A HA -0.033 4.289 4.320 0.003 0.000 0.217 226 A C 2.165 179.694 177.584 -0.092 0.000 1.181 226 A CA 1.514 53.522 52.037 -0.048 0.000 0.623 226 A CB -0.562 18.412 19.000 -0.045 0.000 0.818 226 A HN 0.462 nan 8.150 nan 0.000 0.443 227 L N -0.826 120.330 121.223 -0.112 0.000 2.109 227 L HA -0.103 4.239 4.340 0.003 0.000 0.207 227 L C 2.514 179.373 176.870 -0.019 0.000 1.086 227 L CA 0.667 55.450 54.840 -0.096 0.000 0.760 227 L CB -0.404 41.548 42.059 -0.178 0.000 0.910 227 L HN 0.360 nan 8.230 nan 0.000 0.437 228 L N -0.770 120.422 121.223 -0.052 0.000 2.046 228 L HA -0.226 4.115 4.340 0.003 0.000 0.208 228 L C 2.594 179.371 176.870 -0.154 0.000 1.077 228 L CA 1.543 56.312 54.840 -0.119 0.000 0.747 228 L CB -0.755 41.233 42.059 -0.119 0.000 0.896 228 L HN 0.252 nan 8.230 nan 0.000 0.432 229 T N -0.819 113.659 114.554 -0.126 0.000 2.759 229 T HA -0.248 4.104 4.350 0.003 0.000 0.269 229 T C 1.927 176.532 174.700 -0.157 0.000 1.042 229 T CA 1.377 63.397 62.100 -0.133 0.000 1.140 229 T CB -0.107 68.695 68.868 -0.109 0.000 0.864 229 T HN 0.253 nan 8.240 nan 0.000 0.455 230 K N -0.141 120.134 120.400 -0.207 0.000 2.057 230 K HA -0.135 4.187 4.320 0.003 0.000 0.206 230 K C 2.048 178.410 176.600 -0.398 0.000 1.050 230 K CA 1.245 57.329 56.287 -0.339 0.000 0.935 230 K CB -0.013 32.191 32.500 -0.494 0.000 0.715 230 K HN 0.476 nan 8.250 nan 0.000 0.439 231 H N -1.139 117.853 119.070 -0.130 0.000 2.506 231 H HA 0.019 4.577 4.556 0.002 0.000 0.289 231 H C 2.121 177.362 175.328 -0.145 0.000 1.009 231 H CA 1.593 57.565 56.048 -0.127 0.000 1.303 231 H CB 0.182 29.869 29.762 -0.125 0.000 1.453 231 H HN 0.378 nan 8.280 nan 0.000 0.526 232 T N -0.864 113.626 114.554 -0.106 0.000 3.023 232 T HA -0.011 4.341 4.350 0.003 0.000 0.266 232 T C 1.166 175.797 174.700 -0.115 0.000 1.093 232 T CA 0.537 62.539 62.100 -0.165 0.000 1.129 232 T CB 0.122 68.790 68.868 -0.334 0.000 0.899 232 T HN 0.271 nan 8.240 nan 0.000 0.491 233 R N -0.098 120.337 120.500 -0.109 0.000 3.963 233 R HA -0.093 4.249 4.340 0.003 0.000 0.394 233 R C -0.651 175.612 176.300 -0.062 0.000 1.131 233 R CA 0.964 57.016 56.100 -0.081 0.000 1.059 233 R CB -1.282 28.985 30.300 -0.055 0.000 1.614 233 R HN 0.383 nan 8.270 nan 0.000 0.546 234 K N 0.719 121.071 120.400 -0.081 0.000 2.156 234 K HA 0.405 4.727 4.320 0.003 0.000 0.250 234 K C 0.107 176.687 176.600 -0.032 0.000 0.955 234 K CA -0.776 55.498 56.287 -0.022 0.000 0.855 234 K CB 1.799 34.278 32.500 -0.036 0.000 1.101 234 K HN -0.140 nan 8.250 nan 0.000 0.434 235 V N 2.454 122.372 119.914 0.007 0.000 2.421 235 V HA 0.078 4.199 4.120 0.003 0.000 0.271 235 V C 0.055 176.057 176.094 -0.154 0.000 1.031 235 V CA -0.464 61.766 62.300 -0.117 0.000 1.032 235 V CB 0.445 32.181 31.823 -0.144 0.000 1.009 235 V HN 0.330 nan 8.190 nan 0.000 0.477 236 V N 5.803 125.592 119.914 -0.208 0.000 2.376 236 V HA 0.406 4.527 4.120 0.003 0.000 0.287 236 V C -0.194 175.810 176.094 -0.149 0.000 1.015 236 V CA -0.712 61.520 62.300 -0.114 0.000 0.834 236 V CB 1.130 32.924 31.823 -0.048 0.000 1.001 236 V HN 0.800 nan 8.190 nan 0.000 0.428 237 H N 2.101 121.227 119.070 0.092 0.000 2.467 237 H HA 0.328 4.885 4.556 0.002 0.000 0.331 237 H C -0.405 174.967 175.328 0.074 0.000 1.120 237 H CA -0.697 55.391 56.048 0.067 0.000 1.270 237 H CB 1.794 31.589 29.762 0.054 0.000 1.466 237 H HN 0.627 nan 8.280 nan 0.000 0.504 238 D N 1.215 121.733 120.400 0.195 0.000 2.383 238 D HA 0.097 4.738 4.640 0.003 0.000 0.252 238 D C 0.689 177.061 176.300 0.119 0.000 1.166 238 D CA -0.134 53.946 54.000 0.134 0.000 0.879 238 D CB 0.881 41.742 40.800 0.102 0.000 1.164 238 D HN 0.606 nan 8.370 nan 0.000 0.462 239 A N 4.264 127.147 122.820 0.106 0.000 2.208 239 A HA 0.019 4.341 4.320 0.003 0.000 0.209 239 A C 0.845 178.464 177.584 0.058 0.000 1.161 239 A CA 0.215 52.303 52.037 0.084 0.000 0.782 239 A CB -0.351 18.706 19.000 0.093 0.000 0.816 239 A HN 0.770 nan 8.150 nan 0.000 0.477 240 K N -0.955 119.477 120.400 0.053 0.000 3.096 240 K HA -0.137 4.184 4.320 0.003 0.000 0.266 240 K C -0.415 176.207 176.600 0.037 0.000 1.043 240 K CA 0.657 56.966 56.287 0.037 0.000 0.758 240 K CB -1.477 31.040 32.500 0.029 0.000 1.260 240 K HN 0.424 nan 8.250 nan 0.000 0.481 241 M N 0.645 120.274 119.600 0.049 0.000 2.255 241 M HA 0.163 4.645 4.480 0.003 0.000 0.336 241 M C 1.172 177.488 176.300 0.025 0.000 1.135 241 M CA 0.466 55.816 55.300 0.083 0.000 1.145 241 M CB 0.838 33.559 32.600 0.202 0.000 1.473 241 M HN 0.341 nan 8.290 nan 0.000 0.462 242 T N -1.429 113.158 114.554 0.055 0.000 2.916 242 T HA 0.533 4.884 4.350 0.003 0.000 0.292 242 T C -2.371 172.327 174.700 -0.004 0.000 1.055 242 T CA -1.731 60.365 62.100 -0.006 0.000 1.009 242 T CB 1.825 70.705 68.868 0.020 0.000 1.118 242 T HN 0.262 nan 8.240 nan 0.000 0.497 243 P HA -0.114 nan 4.420 nan 0.000 0.216 243 P C 1.091 178.438 177.300 0.078 0.000 1.154 243 P CA 1.226 64.306 63.100 -0.033 0.000 0.865 243 P CB 0.044 31.749 31.700 0.007 0.000 0.789 244 E N -0.750 119.489 120.200 0.066 0.000 2.204 244 E HA -0.156 4.195 4.350 0.003 0.000 0.195 244 E C 1.677 178.330 176.600 0.089 0.000 0.990 244 E CA 1.024 57.465 56.400 0.068 0.000 0.821 244 E CB -0.863 28.863 29.700 0.043 0.000 0.750 244 E HN 0.343 nan 8.360 nan 0.000 0.477 245 D N -0.511 119.964 120.400 0.125 0.000 2.117 245 D HA -0.132 4.509 4.640 0.003 0.000 0.198 245 D C 1.731 178.100 176.300 0.115 0.000 0.982 245 D CA 0.988 55.056 54.000 0.113 0.000 0.828 245 D CB -0.284 40.589 40.800 0.121 0.000 0.967 245 D HN 0.337 nan 8.370 nan 0.000 0.464 246 Y N 1.191 121.488 120.300 -0.005 0.000 2.242 246 Y HA -0.052 4.500 4.550 0.003 0.000 0.291 246 Y C 1.616 177.525 175.900 0.015 0.000 1.137 246 Y CA 0.555 58.660 58.100 0.008 0.000 1.181 246 Y CB 0.059 38.528 38.460 0.015 0.000 0.989 246 Y HN -0.123 nan 8.280 nan 0.000 0.527 247 E N 0.815 121.120 120.200 0.174 0.000 2.975 247 E HA -0.054 4.298 4.350 0.003 0.000 0.301 247 E C 0.443 177.077 176.600 0.056 0.000 1.554 247 E CA 0.299 56.757 56.400 0.097 0.000 1.716 247 E CB -0.117 29.630 29.700 0.078 0.000 1.365 247 E HN 0.374 nan 8.360 nan 0.000 0.469 248 K N -0.700 119.723 120.400 0.038 0.000 2.601 248 K HA 0.173 4.495 4.320 0.003 0.000 0.214 248 K C 0.013 176.612 176.600 -0.002 0.000 1.628 248 K CA -0.130 56.165 56.287 0.014 0.000 1.036 248 K CB 0.738 33.243 32.500 0.008 0.000 1.352 248 K HN 0.053 nan 8.250 nan 0.000 0.607 249 L N -0.037 121.180 121.223 -0.011 0.000 2.488 249 L HA 0.624 4.965 4.340 0.003 0.000 0.249 249 L C 0.772 177.635 176.870 -0.012 0.000 1.151 249 L CA 0.085 54.908 54.840 -0.028 0.000 0.806 249 L CB 0.797 42.818 42.059 -0.064 0.000 1.261 249 L HN 0.239 nan 8.230 nan 0.000 0.484 256 D N 1.378 121.833 120.400 0.091 0.000 2.149 256 D HA -0.001 4.640 4.640 0.003 0.000 0.201 256 D C 1.809 178.231 176.300 0.202 0.000 0.972 256 D CA 1.013 55.092 54.000 0.131 0.000 0.835 256 D CB 0.256 41.175 40.800 0.199 0.000 0.966 256 D HN 0.169 nan 8.370 nan 0.000 0.476 257 L N 0.706 122.036 121.223 0.178 0.000 2.093 257 L HA -0.120 4.221 4.340 0.003 0.000 0.208 257 L C 2.543 179.530 176.870 0.194 0.000 1.085 257 L CA 0.985 55.943 54.840 0.196 0.000 0.755 257 L CB -0.344 41.835 42.059 0.200 0.000 0.904 257 L HN -0.038 nan 8.230 nan 0.000 0.435 258 A N 0.239 123.140 122.820 0.135 0.000 1.877 258 A HA -0.219 4.103 4.320 0.003 0.000 0.216 258 A C 2.044 179.655 177.584 0.045 0.000 1.186 258 A CA 1.922 54.013 52.037 0.090 0.000 0.620 258 A CB -0.568 18.486 19.000 0.091 0.000 0.822 258 A HN 0.414 nan 8.150 nan 0.000 0.443 259 N N -0.678 118.018 118.700 -0.007 0.000 2.223 259 N HA -0.137 4.605 4.740 0.003 0.000 0.185 259 N C 1.686 177.060 175.510 -0.227 0.000 1.016 259 N CA 1.501 54.498 53.050 -0.087 0.000 0.863 259 N CB -0.462 37.962 38.487 -0.105 0.000 0.983 259 N HN 0.675 nan 8.380 nan 0.000 0.429 260 M N -0.729 118.675 119.600 -0.327 0.000 2.086 260 M HA -0.140 4.341 4.480 0.003 0.000 0.261 260 M C 1.300 177.081 176.300 -0.865 0.000 1.067 260 M CA 1.552 56.400 55.300 -0.754 0.000 1.116 260 M CB -0.109 32.142 32.600 -0.582 0.000 1.348 260 M HN -0.041 nan 8.290 nan 0.000 0.407 261 F N 0.141 119.839 119.950 -0.420 0.000 2.206 261 F HA -0.040 4.488 4.527 0.002 0.000 0.298 261 F C 2.464 178.184 175.800 -0.133 0.000 1.090 261 F CA 1.220 59.077 58.000 -0.238 0.000 1.323 261 F CB -0.380 38.538 39.000 -0.138 0.000 1.028 261 F HN 0.088 nan 8.300 nan 0.000 0.492 262 R N -0.764 119.761 120.500 0.040 0.000 2.091 262 R HA -0.220 4.122 4.340 0.003 0.000 0.238 262 R C 2.175 178.479 176.300 0.006 0.000 1.136 262 R CA 1.827 57.942 56.100 0.025 0.000 0.959 262 R CB -0.812 29.495 30.300 0.012 0.000 0.856 262 R HN 0.277 nan 8.270 nan 0.000 0.437 263 F N 0.246 120.055 119.950 -0.236 0.000 2.234 263 F HA -0.192 4.337 4.527 0.004 0.000 0.299 263 F C 1.549 177.304 175.800 -0.076 0.000 1.087 263 F CA 1.144 59.005 58.000 -0.232 0.000 1.340 263 F CB -0.108 38.632 39.000 -0.433 0.000 1.031 263 F HN -0.041 nan 8.300 nan 0.000 0.500 264 Y N 0.245 120.421 120.300 -0.207 0.000 2.293 264 Y HA 0.008 4.560 4.550 0.003 0.000 0.291 264 Y C 2.589 178.376 175.900 -0.188 0.000 1.137 264 Y CA 0.426 58.381 58.100 -0.242 0.000 1.202 264 Y CB -1.604 36.761 38.460 -0.158 0.000 0.990 264 Y HN 0.156 nan 8.280 nan 0.000 0.537 265 A N -0.306 122.538 122.820 0.040 0.000 2.119 265 A HA -0.021 4.300 4.320 0.003 0.000 0.217 265 A C 1.832 179.385 177.584 -0.052 0.000 1.153 265 A CA 0.781 52.825 52.037 0.012 0.000 0.692 265 A CB -0.962 18.058 19.000 0.034 0.000 0.799 265 A HN 0.434 nan 8.150 nan 0.000 0.458 266 L N -1.340 119.805 121.223 -0.129 0.000 2.653 266 L HA 0.195 4.537 4.340 0.003 0.000 0.232 266 L C 0.117 176.854 176.870 -0.221 0.000 1.169 266 L CA -0.394 54.350 54.840 -0.160 0.000 0.951 266 L CB -0.350 41.615 42.059 -0.156 0.000 1.181 266 L HN 0.289 nan 8.230 nan 0.000 0.460 267 R N -0.135 120.244 120.500 -0.201 0.000 2.865 267 R HA -0.148 4.194 4.340 0.003 0.000 0.269 267 R C -2.254 173.919 176.300 -0.211 0.000 0.915 267 R CA -0.401 55.596 56.100 -0.172 0.000 0.715 267 R CB -1.537 28.703 30.300 -0.099 0.000 1.735 267 R HN 0.182 nan 8.270 nan 0.000 0.506 268 P HA -0.025 nan 4.420 nan 0.000 0.271 268 P C -0.318 176.946 177.300 -0.060 0.000 1.233 268 P CA -0.364 62.609 63.100 -0.213 0.000 0.789 268 P CB 0.513 32.127 31.700 -0.142 0.000 0.951 269 D N 2.057 122.464 120.400 0.011 0.000 2.346 269 D HA 0.021 4.662 4.640 0.003 0.000 0.267 269 D C -0.465 175.844 176.300 0.015 0.000 1.320 269 D CA 0.370 54.381 54.000 0.018 0.000 0.951 269 D CB -0.244 40.582 40.800 0.043 0.000 1.079 269 D HN 0.065 nan 8.370 nan 0.000 0.509 270 R N 3.278 123.770 120.500 -0.014 0.000 2.514 270 R HA 0.252 4.593 4.340 0.003 0.000 0.296 270 R C -1.071 175.212 176.300 -0.029 0.000 1.012 270 R CA -0.703 55.381 56.100 -0.026 0.000 0.897 270 R CB 1.594 31.860 30.300 -0.056 0.000 1.184 270 R HN 0.358 nan 8.270 nan 0.000 0.440 271 D N 4.426 124.812 120.400 -0.023 0.000 2.472 271 D HA 0.247 4.889 4.640 0.003 0.000 0.234 271 D C 1.251 177.539 176.300 -0.020 0.000 1.088 271 D CA -0.347 53.644 54.000 -0.015 0.000 0.882 271 D CB 0.835 41.635 40.800 -0.001 0.000 1.037 271 D HN 0.470 nan 8.370 nan 0.000 0.520 272 I N 2.119 122.676 120.570 -0.023 0.000 2.179 272 I HA -0.271 3.900 4.170 0.003 0.000 0.242 272 I C 1.834 177.946 176.117 -0.008 0.000 1.088 272 I CA 0.927 62.215 61.300 -0.020 0.000 1.357 272 I CB 0.155 38.141 38.000 -0.023 0.000 1.051 272 I HN 0.280 nan 8.210 nan 0.000 0.409 273 E N 0.895 121.094 120.200 -0.002 0.000 2.097 273 E HA -0.222 4.130 4.350 0.003 0.000 0.196 273 E C 2.167 178.774 176.600 0.013 0.000 1.000 273 E CA 1.195 57.600 56.400 0.008 0.000 0.804 273 E CB -0.334 29.372 29.700 0.010 0.000 0.740 273 E HN 0.417 nan 8.360 nan 0.000 0.454 274 L N 0.283 121.512 121.223 0.011 0.000 2.072 274 L HA -0.153 4.188 4.340 0.003 0.000 0.205 274 L C 1.977 178.840 176.870 -0.012 0.000 1.079 274 L CA 1.398 56.247 54.840 0.015 0.000 0.752 274 L CB -0.364 41.707 42.059 0.021 0.000 0.906 274 L HN 0.239 nan 8.230 nan 0.000 0.436 275 T N 0.492 115.032 114.554 -0.024 0.000 2.684 275 T HA -0.235 4.116 4.350 0.003 0.000 0.267 275 T C 1.863 176.547 174.700 -0.026 0.000 1.036 275 T CA 1.425 63.502 62.100 -0.039 0.000 1.148 275 T CB -0.267 68.576 68.868 -0.042 0.000 0.863 275 T HN 0.259 nan 8.240 nan 0.000 0.436 276 L N 0.124 121.343 121.223 -0.007 0.000 2.291 276 L HA 0.040 4.381 4.340 0.003 0.000 0.214 276 L C 2.794 179.671 176.870 0.011 0.000 1.120 276 L CA 0.939 55.783 54.840 0.006 0.000 0.799 276 L CB -0.439 41.630 42.059 0.015 0.000 0.925 276 L HN 0.167 nan 8.230 nan 0.000 0.446 277 R N -0.053 120.455 120.500 0.014 0.000 2.148 277 R HA -0.048 4.294 4.340 0.003 0.000 0.223 277 R C 2.120 178.433 176.300 0.021 0.000 1.088 277 R CA 0.913 57.031 56.100 0.030 0.000 0.985 277 R CB -0.033 30.298 30.300 0.052 0.000 0.880 277 R HN 0.345 nan 8.270 nan 0.000 0.451 278 L N -0.375 120.838 121.223 -0.017 0.000 2.249 278 L HA 0.033 4.374 4.340 0.003 0.000 0.207 278 L C 0.508 177.358 176.870 -0.032 0.000 1.090 278 L CA 0.412 55.220 54.840 -0.053 0.000 0.802 278 L CB 0.103 42.082 42.059 -0.133 0.000 0.947 278 L HN 0.046 nan 8.230 nan 0.000 0.453 279 N N -0.823 117.864 118.700 -0.022 0.000 2.640 279 N HA 0.199 4.941 4.740 0.003 0.000 0.262 279 N C -2.244 173.270 175.510 0.007 0.000 1.174 279 N CA -1.725 51.320 53.050 -0.009 0.000 0.791 279 N CB 1.458 39.931 38.487 -0.022 0.000 1.279 279 N HN -0.274 nan 8.380 nan 0.000 0.535 280 P HA -0.083 nan 4.420 nan 0.000 0.218 280 P C 0.460 177.778 177.300 0.030 0.000 1.148 280 P CA 1.268 64.382 63.100 0.023 0.000 0.822 280 P CB 0.371 32.085 31.700 0.024 0.000 0.784 281 K N -0.855 119.563 120.400 0.031 0.000 2.444 281 K HA 0.228 4.550 4.320 0.003 0.000 0.193 281 K C 0.591 177.226 176.600 0.058 0.000 1.024 281 K CA -0.278 56.034 56.287 0.042 0.000 1.077 281 K CB -0.009 32.514 32.500 0.038 0.000 0.833 281 K HN 0.058 nan 8.250 nan 0.000 0.517 282 A N 1.685 124.534 122.820 0.049 0.000 2.492 282 A HA 0.154 4.476 4.320 0.003 0.000 0.254 282 A C -0.021 177.628 177.584 0.108 0.000 1.091 282 A CA -0.083 51.992 52.037 0.062 0.000 0.768 282 A CB -0.048 18.966 19.000 0.024 0.000 1.028 282 A HN 0.239 nan 8.150 nan 0.000 0.498 283 L N 2.655 123.984 121.223 0.175 0.000 2.305 283 L HA 0.271 4.613 4.340 0.003 0.000 0.281 283 L C 1.217 178.275 176.870 0.313 0.000 1.085 283 L CA -0.391 54.592 54.840 0.237 0.000 0.813 283 L CB 1.166 43.423 42.059 0.330 0.000 1.157 283 L HN 0.795 nan 8.230 nan 0.000 0.436 284 T N 1.151 115.839 114.554 0.224 0.000 2.701 284 T HA 0.047 4.398 4.350 0.003 0.000 0.303 284 T C 1.012 175.747 174.700 0.057 0.000 1.030 284 T CA -0.353 61.875 62.100 0.212 0.000 1.010 284 T CB 0.605 69.551 68.868 0.131 0.000 1.007 284 T HN 0.511 nan 8.240 nan 0.000 0.532 285 L N 1.900 122.997 121.223 -0.210 0.000 2.012 285 L HA -0.026 4.315 4.340 0.003 0.000 0.210 285 L C 2.204 178.870 176.870 -0.339 0.000 1.073 285 L CA 2.409 56.777 54.840 -0.787 0.000 0.748 285 L CB -0.892 40.718 42.059 -0.748 0.000 0.891 285 L HN 0.842 nan 8.230 nan 0.000 0.431 286 D N -1.049 119.245 120.400 -0.178 0.000 2.106 286 D HA -0.263 4.379 4.640 0.003 0.000 0.191 286 D C 2.139 178.334 176.300 -0.174 0.000 0.997 286 D CA 1.851 55.793 54.000 -0.097 0.000 0.834 286 D CB -0.127 40.685 40.800 0.020 0.000 0.956 286 D HN 0.558 nan 8.370 nan 0.000 0.448 287 Q N -1.269 118.503 119.800 -0.047 0.000 2.096 287 Q HA -0.156 4.185 4.340 0.003 0.000 0.204 287 Q C 2.031 178.037 176.000 0.010 0.000 0.982 287 Q CA 1.463 57.261 55.803 -0.008 0.000 0.850 287 Q CB -0.333 28.447 28.738 0.071 0.000 0.901 287 Q HN 0.508 nan 8.270 nan 0.000 0.422 288 W N 0.979 122.210 121.300 -0.116 0.000 2.381 288 W HA -0.109 4.552 4.660 0.002 0.000 0.301 288 W C 1.513 178.020 176.519 -0.021 0.000 1.205 288 W CA 1.046 58.387 57.345 -0.007 0.000 1.285 288 W CB -0.083 29.368 29.460 -0.016 0.000 1.133 288 W HN 0.021 nan 8.180 nan 0.000 0.521 289 L N 0.243 121.395 121.223 -0.119 0.000 2.141 289 L HA -0.164 4.177 4.340 0.003 0.000 0.209 289 L C 2.462 179.025 176.870 -0.513 0.000 1.094 289 L CA 1.658 56.318 54.840 -0.300 0.000 0.763 289 L CB -0.767 41.136 42.059 -0.260 0.000 0.908 289 L HN 0.055 nan 8.230 nan 0.000 0.437 290 E N -0.094 119.684 120.200 -0.703 0.000 2.077 290 E HA -0.262 4.090 4.350 0.003 0.000 0.193 290 E C 2.186 178.649 176.600 -0.227 0.000 0.989 290 E CA 1.220 57.377 56.400 -0.406 0.000 0.800 290 E CB 0.111 29.663 29.700 -0.247 0.000 0.746 290 E HN 0.493 nan 8.360 nan 0.000 0.452 291 Q N -1.077 118.572 119.800 -0.251 0.000 2.245 291 Q HA -0.062 4.280 4.340 0.003 0.000 0.201 291 Q C 1.066 176.752 176.000 -0.523 0.000 0.955 291 Q CA 0.725 56.340 55.803 -0.313 0.000 0.870 291 Q CB 0.292 28.877 28.738 -0.255 0.000 0.945 291 Q HN 0.404 nan 8.270 nan 0.000 0.461 292 H N 0.437 119.199 119.070 -0.513 0.000 2.528 292 H HA 0.121 4.678 4.556 0.002 0.000 0.282 292 H C -0.313 174.858 175.328 -0.261 0.000 1.097 292 H CA -0.116 55.589 56.048 -0.572 0.000 1.121 292 H CB 0.372 29.364 29.762 -1.283 0.000 1.590 292 H HN 0.186 nan 8.280 nan 0.000 0.553 293 K N 0.043 120.400 120.400 -0.072 0.000 2.382 293 K HA 0.296 4.618 4.320 0.003 0.000 0.275 293 K C 0.928 177.547 176.600 0.032 0.000 1.009 293 K CA 0.523 56.850 56.287 0.066 0.000 0.970 293 K CB 1.112 33.621 32.500 0.015 0.000 0.934 293 K HN 0.163 nan 8.250 nan 0.000 0.479 294 G N 2.303 111.162 108.800 0.097 0.000 2.279 294 G HA2 -0.240 3.722 3.960 0.003 0.000 0.223 294 G HA3 -0.240 3.722 3.960 0.003 0.000 0.223 294 G C 0.495 175.416 174.900 0.034 0.000 1.015 294 G CA 0.233 45.358 45.100 0.042 0.000 0.621 294 G HN 0.717 nan 8.290 nan 0.000 0.506 295 D N 0.444 120.854 120.400 0.016 0.000 2.224 295 D HA 0.146 4.787 4.640 0.003 0.000 0.205 295 D C 1.298 177.529 176.300 -0.115 0.000 0.965 295 D CA 0.415 54.375 54.000 -0.067 0.000 0.852 295 D CB -0.049 40.674 40.800 -0.128 0.000 0.947 295 D HN 0.431 nan 8.370 nan 0.000 0.494 296 F N 0.000 119.954 119.950 0.006 0.000 2.286 296 F HA 0.000 4.529 4.527 0.003 0.000 0.279 296 F CA 0.000 58.002 58.000 0.004 0.000 1.383 296 F CB 0.000 38.986 39.000 -0.022 0.000 1.145 296 F HN 0.000 nan 8.300 nan 0.000 0.574