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 3huo_1_A DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCGTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.725 174.700 0.042 0.000 1.109 26 T CA 0.000 62.129 62.100 0.048 0.000 1.349 26 T CB 0.000 68.899 68.868 0.052 0.000 0.612 27 S N 1.818 117.547 115.700 0.048 0.000 2.707 27 S HA 0.804 5.247 4.470 -0.046 0.000 0.276 27 S C 1.847 176.467 174.600 0.033 0.000 1.179 27 S CA -0.240 57.982 58.200 0.036 0.000 0.992 27 S CB 1.154 64.375 63.200 0.035 0.000 1.030 27 S HN 0.912 nan 8.310 nan 0.000 0.554 28 A N 0.436 123.269 122.820 0.022 0.000 1.933 28 A HA 0.042 4.335 4.320 -0.046 0.000 0.218 28 A C 2.122 179.711 177.584 0.008 0.000 1.175 28 A CA 1.497 53.542 52.037 0.014 0.000 0.628 28 A CB -1.282 17.724 19.000 0.009 0.000 0.814 28 A HN 0.724 nan 8.150 nan 0.000 0.444 29 V N -0.139 119.782 119.914 0.011 0.000 2.358 29 V HA -0.290 3.803 4.120 -0.046 0.000 0.246 29 V C 2.612 178.704 176.094 -0.004 0.000 1.047 29 V CA 2.218 64.518 62.300 -0.001 0.000 1.035 29 V CB -0.793 31.034 31.823 0.006 0.000 0.658 29 V HN 0.649 nan 8.190 nan 0.000 0.452 30 Q N -0.665 119.158 119.800 0.040 0.000 2.170 30 Q HA -0.254 4.059 4.340 -0.046 0.000 0.203 30 Q C 2.327 178.361 176.000 0.056 0.000 0.976 30 Q CA 1.587 57.448 55.803 0.096 0.000 0.858 30 Q CB -0.156 28.683 28.738 0.168 0.000 0.907 30 Q HN 0.693 nan 8.270 nan 0.000 0.433 31 Q N 0.459 120.282 119.800 0.037 0.000 2.119 31 Q HA -0.134 4.178 4.340 -0.046 0.000 0.201 31 Q C 1.838 177.823 176.000 -0.025 0.000 0.972 31 Q CA 1.049 56.867 55.803 0.024 0.000 0.847 31 Q CB 0.051 28.804 28.738 0.024 0.000 0.903 31 Q HN 0.248 nan 8.270 nan 0.000 0.433 32 K N 0.501 120.873 120.400 -0.046 0.000 2.097 32 K HA -0.081 4.211 4.320 -0.046 0.000 0.205 32 K C 2.040 178.558 176.600 -0.138 0.000 1.050 32 K CA 0.873 57.117 56.287 -0.072 0.000 0.938 32 K CB -0.048 32.416 32.500 -0.060 0.000 0.718 32 K HN 0.153 nan 8.250 nan 0.000 0.442 33 L N 0.511 121.603 121.223 -0.218 0.000 2.083 33 L HA -0.173 4.140 4.340 -0.046 0.000 0.209 33 L C 2.557 179.101 176.870 -0.543 0.000 1.083 33 L CA 1.023 55.609 54.840 -0.423 0.000 0.752 33 L CB -0.554 41.138 42.059 -0.611 0.000 0.899 33 L HN 0.211 nan 8.230 nan 0.000 0.433 34 A N -0.008 122.580 122.820 -0.385 0.000 1.930 34 A HA -0.113 4.180 4.320 -0.046 0.000 0.217 34 A C 2.529 180.090 177.584 -0.040 0.000 1.175 34 A CA 1.570 53.540 52.037 -0.112 0.000 0.627 34 A CB -0.572 18.503 19.000 0.126 0.000 0.815 34 A HN 0.387 nan 8.150 nan 0.000 0.443 35 A N -0.357 122.430 122.820 -0.055 0.000 1.898 35 A HA 0.020 4.312 4.320 -0.046 0.000 0.216 35 A C 2.122 179.682 177.584 -0.039 0.000 1.181 35 A CA 1.636 53.656 52.037 -0.028 0.000 0.620 35 A CB -0.594 18.389 19.000 -0.029 0.000 0.819 35 A HN 0.767 nan 8.150 nan 0.000 0.442 36 L N 0.232 121.405 121.223 -0.082 0.000 2.017 36 L HA -0.153 4.160 4.340 -0.046 0.000 0.208 36 L C 2.241 179.085 176.870 -0.044 0.000 1.073 36 L CA 2.813 57.603 54.840 -0.084 0.000 0.745 36 L CB -0.710 41.271 42.059 -0.131 0.000 0.894 36 L HN 0.596 nan 8.230 nan 0.000 0.432 37 E N -0.192 119.990 120.200 -0.030 0.000 2.058 37 E HA -0.336 3.987 4.350 -0.046 0.000 0.194 37 E C 2.291 178.963 176.600 0.121 0.000 0.997 37 E CA 1.643 58.102 56.400 0.097 0.000 0.801 37 E CB -0.215 29.582 29.700 0.161 0.000 0.746 37 E HN 0.577 nan 8.360 nan 0.000 0.450 38 K N 0.055 120.504 120.400 0.082 0.000 2.103 38 K HA -0.121 4.171 4.320 -0.046 0.000 0.207 38 K C 1.971 178.610 176.600 0.065 0.000 1.048 38 K CA 1.819 58.152 56.287 0.077 0.000 0.930 38 K CB -0.042 32.492 32.500 0.056 0.000 0.716 38 K HN 0.004 nan 8.250 nan 0.000 0.444 39 S N 0.018 115.744 115.700 0.043 0.000 2.522 39 S HA -0.061 4.382 4.470 -0.046 0.000 0.227 39 S C 1.734 176.363 174.600 0.049 0.000 0.986 39 S CA 0.838 59.058 58.200 0.033 0.000 0.929 39 S CB 0.179 63.383 63.200 0.006 0.000 0.769 39 S HN 0.543 nan 8.310 nan 0.000 0.529 40 S N 1.065 116.815 115.700 0.083 0.000 2.478 40 S HA 0.272 4.715 4.470 -0.046 0.000 0.222 40 S C 1.599 176.338 174.600 0.231 0.000 1.008 40 S CA 0.659 58.941 58.200 0.136 0.000 0.928 40 S CB -0.496 62.790 63.200 0.143 0.000 0.781 40 S HN 0.737 nan 8.310 nan 0.000 0.518 41 G N 0.412 109.326 108.800 0.190 0.000 2.221 41 G HA2 0.098 4.030 3.960 -0.046 0.000 0.265 41 G HA3 0.098 4.030 3.960 -0.046 0.000 0.265 41 G C 0.297 175.297 174.900 0.168 0.000 1.041 41 G CA 0.156 45.347 45.100 0.152 0.000 0.807 41 G HN 1.283 nan 8.290 nan 0.000 0.502 42 G N -1.501 107.444 108.800 0.243 0.000 2.727 42 G HA2 0.735 4.668 3.960 -0.046 0.000 0.289 42 G HA3 0.735 4.668 3.960 -0.046 0.000 0.289 42 G C -0.797 174.157 174.900 0.090 0.000 1.418 42 G CA -0.473 44.621 45.100 -0.010 0.000 0.818 42 G HN 0.601 nan 8.290 nan 0.000 0.486 43 R N -0.208 120.235 120.500 -0.095 0.000 2.295 43 R HA 0.613 4.925 4.340 -0.046 0.000 0.324 43 R C -1.394 175.159 176.300 0.422 0.000 0.968 43 R CA -0.612 55.589 56.100 0.169 0.000 0.837 43 R CB 1.223 31.559 30.300 0.060 0.000 1.133 43 R HN 0.394 nan 8.270 nan 0.000 0.450 44 L N 3.444 125.014 121.223 0.577 0.000 2.329 44 L HA 0.721 5.033 4.340 -0.046 0.000 0.279 44 L C -0.713 176.460 176.870 0.505 0.000 1.014 44 L CA -0.066 55.114 54.840 0.567 0.000 0.814 44 L CB 2.079 44.389 42.059 0.419 0.000 1.257 44 L HN 0.734 nan 8.230 nan 0.000 0.424 45 G N 4.250 113.081 108.800 0.051 0.000 2.609 45 G HA2 0.640 4.572 3.960 -0.046 0.000 0.308 45 G HA3 0.640 4.572 3.960 -0.046 0.000 0.308 45 G C -1.882 172.941 174.900 -0.129 0.000 1.369 45 G CA -0.416 44.602 45.100 -0.136 0.000 0.958 45 G HN 0.546 nan 8.290 nan 0.000 0.499 46 V N 0.667 120.598 119.914 0.028 0.000 2.789 46 V HA 0.874 4.967 4.120 -0.046 0.000 0.311 46 V C -0.115 175.966 176.094 -0.022 0.000 1.073 46 V CA -0.775 61.509 62.300 -0.027 0.000 0.921 46 V CB 1.845 33.688 31.823 0.034 0.000 1.009 46 V HN 1.270 nan 8.190 nan 0.000 0.426 47 A N 4.260 127.033 122.820 -0.080 0.000 2.402 47 A HA 0.857 5.149 4.320 -0.046 0.000 0.291 47 A C -1.513 176.036 177.584 -0.059 0.000 1.051 47 A CA -0.408 51.598 52.037 -0.053 0.000 0.716 47 A CB 1.444 20.405 19.000 -0.064 0.000 1.223 47 A HN 0.999 nan 8.150 nan 0.000 0.425 48 L N 3.260 124.463 121.223 -0.033 0.000 2.346 48 L HA 0.843 5.156 4.340 -0.046 0.000 0.276 48 L C -1.226 175.624 176.870 -0.034 0.000 1.006 48 L CA -0.373 54.446 54.840 -0.036 0.000 0.817 48 L CB 1.231 43.279 42.059 -0.018 0.000 1.272 48 L HN 0.583 nan 8.230 nan 0.000 0.421 49 I N 4.093 124.634 120.570 -0.049 0.000 2.418 49 I HA 0.323 4.466 4.170 -0.046 0.000 0.287 49 I C -1.075 175.004 176.117 -0.063 0.000 1.008 49 I CA -0.579 60.692 61.300 -0.048 0.000 1.104 49 I CB 1.770 39.740 38.000 -0.051 0.000 1.264 49 I HN 0.561 nan 8.210 nan 0.000 0.438 50 D N 4.676 125.044 120.400 -0.052 0.000 2.396 50 D HA 0.094 4.706 4.640 -0.046 0.000 0.225 50 D C 1.210 177.471 176.300 -0.065 0.000 1.121 50 D CA -0.290 53.671 54.000 -0.065 0.000 0.853 50 D CB 1.431 42.203 40.800 -0.046 0.000 1.043 50 D HN 0.664 nan 8.370 nan 0.000 0.500 51 T N 0.884 115.387 114.554 -0.085 0.000 3.163 51 T HA 0.049 4.371 4.350 -0.046 0.000 0.260 51 T C 1.645 176.313 174.700 -0.053 0.000 1.156 51 T CA 0.618 62.678 62.100 -0.068 0.000 1.072 51 T CB 0.041 68.862 68.868 -0.078 0.000 0.937 51 T HN 0.270 nan 8.240 nan 0.000 0.528 52 A N 2.557 125.343 122.820 -0.058 0.000 1.969 52 A HA 0.028 4.320 4.320 -0.046 0.000 0.218 52 A C 1.850 179.416 177.584 -0.030 0.000 1.169 52 A CA 1.481 53.491 52.037 -0.044 0.000 0.635 52 A CB -0.246 18.724 19.000 -0.050 0.000 0.810 52 A HN 0.762 nan 8.150 nan 0.000 0.445 53 D N -4.759 115.624 120.400 -0.029 0.000 2.497 53 D HA 0.060 4.673 4.640 -0.046 0.000 0.256 53 D C 0.097 176.385 176.300 -0.019 0.000 1.273 53 D CA 0.210 54.197 54.000 -0.021 0.000 0.812 53 D CB -0.622 40.168 40.800 -0.017 0.000 1.190 53 D HN 0.159 nan 8.370 nan 0.000 0.524 54 N N 0.221 118.907 118.700 -0.025 0.000 2.878 54 N HA -0.147 4.566 4.740 -0.046 0.000 0.247 54 N C -0.174 175.325 175.510 -0.019 0.000 1.021 54 N CA 1.491 54.528 53.050 -0.023 0.000 0.873 54 N CB -2.316 36.161 38.487 -0.017 0.000 1.128 54 N HN 0.681 nan 8.380 nan 0.000 0.571 55 T N -1.692 112.851 114.554 -0.018 0.000 2.868 55 T HA 0.497 4.820 4.350 -0.046 0.000 0.292 55 T C 0.277 174.969 174.700 -0.013 0.000 1.028 55 T CA -0.272 61.821 62.100 -0.012 0.000 1.059 55 T CB 1.961 70.824 68.868 -0.008 0.000 0.991 55 T HN 0.156 nan 8.240 nan 0.000 0.531 56 Q N 0.354 120.150 119.800 -0.006 0.000 2.423 56 Q HA 0.728 5.041 4.340 -0.046 0.000 0.278 56 Q C -1.135 174.869 176.000 0.006 0.000 1.097 56 Q CA -1.102 54.698 55.803 -0.004 0.000 0.809 56 Q CB 2.749 31.485 28.738 -0.004 0.000 1.391 56 Q HN 0.564 nan 8.270 nan 0.000 0.428 60 Y N 2.920 123.235 120.300 0.024 0.000 2.322 60 Y HA 0.502 5.017 4.550 -0.058 0.000 0.324 60 Y C 0.638 176.592 175.900 0.091 0.000 1.027 60 Y CA -0.531 57.598 58.100 0.049 0.000 1.179 60 Y CB 1.180 39.664 38.460 0.040 0.000 1.136 60 Y HN 0.666 nan 8.280 nan 0.000 0.449 61 R N 2.906 123.204 120.500 -0.336 0.000 3.516 61 R HA -0.225 4.088 4.340 -0.046 0.000 0.271 61 R C 1.145 177.510 176.300 0.109 0.000 1.098 61 R CA 0.772 56.823 56.100 -0.082 0.000 0.732 61 R CB -1.629 28.713 30.300 0.070 0.000 1.152 61 R HN 0.990 nan 8.270 nan 0.000 0.455 62 G N 0.257 109.087 108.800 0.051 0.000 2.470 62 G HA2 -0.210 3.722 3.960 -0.046 0.000 0.220 62 G HA3 -0.210 3.722 3.960 -0.046 0.000 0.220 62 G C 0.795 175.752 174.900 0.095 0.000 1.121 62 G CA 0.849 45.993 45.100 0.074 0.000 0.766 62 G HN 0.358 nan 8.290 nan 0.000 0.553 63 D N 0.167 120.613 120.400 0.076 0.000 2.440 63 D HA 0.125 4.737 4.640 -0.046 0.000 0.216 63 D C 0.352 176.694 176.300 0.069 0.000 1.150 63 D CA 0.012 54.052 54.000 0.067 0.000 0.832 63 D CB 0.613 41.431 40.800 0.030 0.000 0.992 63 D HN 0.420 nan 8.370 nan 0.000 0.502 64 E N 0.933 121.201 120.200 0.113 0.000 2.277 64 E HA 0.333 4.655 4.350 -0.046 0.000 0.274 64 E C 0.235 176.885 176.600 0.084 0.000 1.022 64 E CA -0.538 55.880 56.400 0.030 0.000 0.853 64 E CB 1.950 31.613 29.700 -0.060 0.000 1.086 64 E HN -0.141 nan 8.360 nan 0.000 0.397 65 R N 1.669 122.125 120.500 -0.073 0.000 2.441 65 R HA 0.382 4.695 4.340 -0.046 0.000 0.284 65 R C -0.772 175.391 176.300 -0.229 0.000 1.070 65 R CA 0.042 56.125 56.100 -0.029 0.000 1.047 65 R CB 0.499 30.757 30.300 -0.070 0.000 1.016 65 R HN 0.343 nan 8.270 nan 0.000 0.477 66 F N 2.163 122.094 119.950 -0.031 0.000 2.588 66 F HA 0.352 4.867 4.527 -0.020 0.000 0.310 66 F C -2.001 173.653 175.800 -0.243 0.000 1.082 66 F CA -2.748 55.179 58.000 -0.122 0.000 0.929 66 F CB 1.978 40.922 39.000 -0.094 0.000 1.254 66 F HN 0.338 nan 8.300 nan 0.000 0.455 67 P HA 0.201 nan 4.420 nan 0.000 0.271 67 P C 0.258 177.400 177.300 -0.264 0.000 1.226 67 P CA 0.027 63.041 63.100 -0.144 0.000 0.765 67 P CB 0.708 32.346 31.700 -0.103 0.000 0.835 68 M N 1.228 120.684 119.600 -0.239 0.000 2.254 68 M HA -0.088 4.364 4.480 -0.046 0.000 0.265 68 M C 1.063 177.289 176.300 -0.123 0.000 1.066 68 M CA 0.937 56.091 55.300 -0.244 0.000 1.123 68 M CB -0.648 31.909 32.600 -0.071 0.000 1.388 68 M HN 0.411 nan 8.290 nan 0.000 0.425 69 C N -0.383 118.873 119.300 -0.073 0.000 0.168 69 C HA -0.265 4.168 4.460 -0.046 0.000 0.017 69 C C 2.228 177.234 174.990 0.027 0.000 0.171 69 C CA 0.237 59.245 59.018 -0.018 0.000 0.499 69 C CB -1.780 25.951 27.740 -0.014 0.000 3.212 69 C HN 0.718 nan 8.230 nan 0.000 1.118 70 G N 0.273 109.099 108.800 0.044 0.000 2.501 70 G HA2 -0.113 3.820 3.960 -0.046 0.000 0.220 70 G HA3 -0.113 3.820 3.960 -0.046 0.000 0.220 70 G C 1.264 176.225 174.900 0.102 0.000 1.114 70 G CA 2.281 47.423 45.100 0.070 0.000 0.757 70 G HN 1.417 nan 8.290 nan 0.000 0.559 71 T N -0.541 114.087 114.554 0.124 0.000 3.007 71 T HA -0.122 4.200 4.350 -0.046 0.000 0.270 71 T C 2.475 177.302 174.700 0.212 0.000 1.107 71 T CA 1.629 63.838 62.100 0.182 0.000 1.118 71 T CB -0.414 68.623 68.868 0.280 0.000 0.889 71 T HN 0.397 nan 8.240 nan 0.000 0.506 72 S N 1.428 117.250 115.700 0.204 0.000 2.474 72 S HA -0.005 4.438 4.470 -0.046 0.000 0.235 72 S C 1.852 176.592 174.600 0.233 0.000 0.997 72 S CA 0.412 58.791 58.200 0.298 0.000 0.949 72 S CB -0.466 62.870 63.200 0.228 0.000 0.766 72 S HN 0.604 nan 8.310 nan 0.000 0.517 73 K N 0.882 121.374 120.400 0.153 0.000 2.209 73 K HA 0.030 4.323 4.320 -0.046 0.000 0.204 73 K C 1.859 178.514 176.600 0.092 0.000 1.048 73 K CA 1.106 57.454 56.287 0.103 0.000 0.940 73 K CB -0.408 32.135 32.500 0.072 0.000 0.729 73 K HN 0.276 nan 8.250 nan 0.000 0.451 74 V N 1.075 121.062 119.914 0.120 0.000 2.343 74 V HA -0.257 3.836 4.120 -0.046 0.000 0.247 74 V C 2.231 178.382 176.094 0.096 0.000 1.051 74 V CA 1.625 63.993 62.300 0.114 0.000 1.036 74 V CB -0.302 31.598 31.823 0.128 0.000 0.654 74 V HN 0.330 nan 8.190 nan 0.000 0.451 75 M N 0.548 120.206 119.600 0.097 0.000 2.132 75 M HA -0.049 4.404 4.480 -0.046 0.000 0.263 75 M C 2.036 178.340 176.300 0.006 0.000 1.065 75 M CA 2.079 57.394 55.300 0.026 0.000 1.122 75 M CB -0.622 31.834 32.600 -0.239 0.000 1.365 75 M HN 0.269 nan 8.290 nan 0.000 0.411 76 A N -0.398 122.448 122.820 0.043 0.000 1.873 76 A HA 0.054 4.346 4.320 -0.046 0.000 0.215 76 A C 2.344 179.889 177.584 -0.065 0.000 1.186 76 A CA 1.920 53.956 52.037 -0.001 0.000 0.616 76 A CB -1.415 17.611 19.000 0.044 0.000 0.823 76 A HN 0.597 nan 8.150 nan 0.000 0.442 77 A N -0.136 122.667 122.820 -0.029 0.000 1.902 77 A HA 0.164 4.456 4.320 -0.046 0.000 0.217 77 A C 2.493 180.065 177.584 -0.019 0.000 1.181 77 A CA 2.079 54.103 52.037 -0.021 0.000 0.623 77 A CB -1.001 17.999 19.000 0.001 0.000 0.818 77 A HN 1.066 nan 8.150 nan 0.000 0.443 78 A N -0.186 122.605 122.820 -0.050 0.000 1.933 78 A HA 0.166 4.458 4.320 -0.046 0.000 0.218 78 A C 2.468 179.707 177.584 -0.574 0.000 1.175 78 A CA 2.011 53.974 52.037 -0.124 0.000 0.628 78 A CB -0.908 18.126 19.000 0.057 0.000 0.814 78 A HN 1.032 nan 8.150 nan 0.000 0.444 79 A N -0.616 121.673 122.820 -0.885 0.000 1.930 79 A HA 0.030 4.323 4.320 -0.046 0.000 0.217 79 A C 2.199 179.469 177.584 -0.522 0.000 1.175 79 A CA 1.699 52.983 52.037 -1.256 0.000 0.627 79 A CB -0.805 17.729 19.000 -0.777 0.000 0.815 79 A HN 0.373 nan 8.150 nan 0.000 0.443 80 V N 0.039 119.789 119.914 -0.273 0.000 2.427 80 V HA -0.224 3.868 4.120 -0.046 0.000 0.248 80 V C 2.527 178.576 176.094 -0.076 0.000 1.051 80 V CA 1.734 63.961 62.300 -0.122 0.000 1.048 80 V CB -0.720 31.070 31.823 -0.055 0.000 0.666 80 V HN 0.561 nan 8.190 nan 0.000 0.456 81 L N 0.026 121.214 121.223 -0.059 0.000 2.042 81 L HA -0.218 4.094 4.340 -0.046 0.000 0.210 81 L C 2.635 179.479 176.870 -0.043 0.000 1.076 81 L CA 1.790 56.626 54.840 -0.006 0.000 0.749 81 L CB -0.521 41.558 42.059 0.034 0.000 0.893 81 L HN 0.314 nan 8.230 nan 0.000 0.432 82 K N 0.385 120.716 120.400 -0.115 0.000 2.057 82 K HA -0.206 4.087 4.320 -0.046 0.000 0.207 82 K C 2.034 178.625 176.600 -0.015 0.000 1.049 82 K CA 1.599 57.866 56.287 -0.035 0.000 0.931 82 K CB -0.215 32.283 32.500 -0.003 0.000 0.714 82 K HN 0.290 nan 8.250 nan 0.000 0.440 83 Q N -0.063 119.707 119.800 -0.050 0.000 2.124 83 Q HA -0.125 4.188 4.340 -0.046 0.000 0.202 83 Q C 1.965 177.963 176.000 -0.004 0.000 0.977 83 Q CA 1.775 57.567 55.803 -0.017 0.000 0.850 83 Q CB -0.199 28.522 28.738 -0.028 0.000 0.901 83 Q HN 0.567 nan 8.270 nan 0.000 0.429 84 S N 0.278 115.974 115.700 -0.006 0.000 2.474 84 S HA -0.135 4.307 4.470 -0.046 0.000 0.235 84 S C 1.435 176.037 174.600 0.005 0.000 0.997 84 S CA 0.827 59.030 58.200 0.005 0.000 0.949 84 S CB -0.080 63.128 63.200 0.013 0.000 0.766 84 S HN 0.330 nan 8.310 nan 0.000 0.517 85 E N 1.145 121.349 120.200 0.007 0.000 2.204 85 E HA -0.083 4.240 4.350 -0.046 0.000 0.194 85 E C 1.656 178.263 176.600 0.012 0.000 0.989 85 E CA 1.533 57.939 56.400 0.010 0.000 0.824 85 E CB -0.184 29.529 29.700 0.021 0.000 0.756 85 E HN 0.915 nan 8.360 nan 0.000 0.477 86 T N -2.441 112.121 114.554 0.014 0.000 3.054 86 T HA 0.160 4.483 4.350 -0.046 0.000 0.255 86 T C 0.474 175.180 174.700 0.010 0.000 1.035 86 T CA -0.326 61.782 62.100 0.013 0.000 0.941 86 T CB 0.357 69.235 68.868 0.018 0.000 1.026 86 T HN -0.097 nan 8.240 nan 0.000 0.533 87 Q N 0.554 120.359 119.800 0.008 0.000 2.695 87 Q HA 0.440 4.752 4.340 -0.046 0.000 0.246 87 Q C 0.825 176.828 176.000 0.006 0.000 0.961 87 Q CA -0.438 55.369 55.803 0.007 0.000 0.708 87 Q CB 1.579 30.321 28.738 0.007 0.000 1.282 87 Q HN 0.327 nan 8.270 nan 0.000 0.482 88 K N 1.048 121.451 120.400 0.005 0.000 2.281 88 K HA -0.150 4.142 4.320 -0.046 0.000 0.203 88 K C 1.369 177.972 176.600 0.005 0.000 1.046 88 K CA 1.436 57.725 56.287 0.003 0.000 0.938 88 K CB 0.021 32.522 32.500 0.001 0.000 0.737 88 K HN 0.312 nan 8.250 nan 0.000 0.458 89 Q N -1.054 118.749 119.800 0.006 0.000 2.247 89 Q HA 0.214 4.527 4.340 -0.046 0.000 0.211 89 Q C 1.811 177.817 176.000 0.010 0.000 0.861 89 Q CA 0.034 55.841 55.803 0.007 0.000 0.949 89 Q CB 0.315 29.056 28.738 0.005 0.000 1.115 89 Q HN 0.461 nan 8.270 nan 0.000 0.507 90 L N 0.536 121.766 121.223 0.011 0.000 2.013 90 L HA -0.158 4.155 4.340 -0.046 0.000 0.212 90 L C 1.755 178.637 176.870 0.020 0.000 1.073 90 L CA 1.769 56.616 54.840 0.012 0.000 0.753 90 L CB -0.526 41.540 42.059 0.011 0.000 0.890 90 L HN 0.200 nan 8.230 nan 0.000 0.432 91 L N -0.274 120.968 121.223 0.033 0.000 2.456 91 L HA -0.132 4.181 4.340 -0.046 0.000 0.224 91 L C 1.379 178.273 176.870 0.040 0.000 1.148 91 L CA 0.492 55.365 54.840 0.055 0.000 0.825 91 L CB -0.626 41.487 42.059 0.090 0.000 0.937 91 L HN 0.395 nan 8.230 nan 0.000 0.450 92 N N -0.640 118.074 118.700 0.023 0.000 2.280 92 N HA 0.022 4.734 4.740 -0.046 0.000 0.192 92 N C 0.219 175.730 175.510 0.002 0.000 1.109 92 N CA 0.161 53.219 53.050 0.013 0.000 0.855 92 N CB 0.217 38.710 38.487 0.010 0.000 0.974 92 N HN 0.403 nan 8.380 nan 0.000 0.482 93 Q N 1.995 121.796 119.800 0.002 0.000 2.289 93 Q HA 0.106 4.418 4.340 -0.046 0.000 0.273 93 Q C -2.217 173.776 176.000 -0.013 0.000 1.029 93 Q CA -1.150 54.650 55.803 -0.004 0.000 0.896 93 Q CB 0.601 29.338 28.738 -0.002 0.000 1.182 93 Q HN 0.148 nan 8.270 nan 0.000 0.385 94 P HA 0.103 nan 4.420 nan 0.000 0.287 94 P C -0.855 176.432 177.300 -0.022 0.000 1.294 94 P CA -0.121 62.964 63.100 -0.025 0.000 0.776 94 P CB 0.894 32.581 31.700 -0.021 0.000 0.889 95 V N 4.398 124.295 119.914 -0.029 0.000 2.427 95 V HA 0.201 4.294 4.120 -0.046 0.000 0.286 95 V C 0.810 176.892 176.094 -0.021 0.000 1.034 95 V CA -0.616 61.670 62.300 -0.023 0.000 0.893 95 V CB 1.085 32.892 31.823 -0.025 0.000 0.982 95 V HN 0.486 nan 8.190 nan 0.000 0.452 96 E N 4.342 124.535 120.200 -0.011 0.000 2.344 96 E HA 0.250 4.573 4.350 -0.046 0.000 0.270 96 E C -0.806 175.793 176.600 -0.002 0.000 1.021 96 E CA -0.201 56.196 56.400 -0.005 0.000 0.887 96 E CB 0.799 30.498 29.700 -0.002 0.000 0.997 96 E HN 0.382 nan 8.360 nan 0.000 0.429 97 I N 3.955 124.529 120.570 0.006 0.000 2.354 97 I HA 0.231 4.374 4.170 -0.046 0.000 0.286 97 I C 0.090 176.214 176.117 0.011 0.000 1.007 97 I CA -0.436 60.871 61.300 0.012 0.000 1.167 97 I CB 0.848 38.867 38.000 0.031 0.000 1.320 97 I HN 0.330 nan 8.210 nan 0.000 0.458 98 K N 6.916 127.319 120.400 0.006 0.000 2.095 98 K HA 0.414 4.707 4.320 -0.046 0.000 0.252 98 K C -1.610 174.990 176.600 0.001 0.000 0.977 98 K CA -1.476 54.813 56.287 0.003 0.000 0.900 98 K CB 1.345 33.846 32.500 0.002 0.000 1.060 98 K HN 0.120 nan 8.250 nan 0.000 0.449 99 P HA -0.239 nan 4.420 nan 0.000 0.216 99 P C 0.762 178.060 177.300 -0.003 0.000 1.153 99 P CA 1.382 64.480 63.100 -0.004 0.000 0.858 99 P CB 0.123 31.820 31.700 -0.005 0.000 0.789 100 A N -0.470 122.350 122.820 -0.000 0.000 2.121 100 A HA -0.173 4.119 4.320 -0.046 0.000 0.218 100 A C 1.752 179.338 177.584 0.003 0.000 1.154 100 A CA 1.614 53.652 52.037 0.001 0.000 0.679 100 A CB -1.140 17.862 19.000 0.002 0.000 0.795 100 A HN 0.100 nan 8.150 nan 0.000 0.458 101 D N -0.057 120.344 120.400 0.002 0.000 2.269 101 D HA 0.022 4.635 4.640 -0.046 0.000 0.208 101 D C 0.673 176.975 176.300 0.003 0.000 0.963 101 D CA 0.325 54.327 54.000 0.004 0.000 0.864 101 D CB -0.238 40.564 40.800 0.003 0.000 0.936 101 D HN 0.414 nan 8.370 nan 0.000 0.505 102 L N 1.260 122.483 121.223 -0.001 0.000 2.456 102 L HA 0.082 4.395 4.340 -0.046 0.000 0.272 102 L C 1.152 178.026 176.870 0.007 0.000 1.189 102 L CA -0.354 54.484 54.840 -0.003 0.000 0.846 102 L CB 0.773 42.825 42.059 -0.012 0.000 1.111 102 L HN -0.119 nan 8.230 nan 0.000 0.475 103 V N 0.188 120.110 119.914 0.014 0.000 6.654 103 V HA 0.350 4.442 4.120 -0.046 0.000 0.271 103 V C 0.996 177.115 176.094 0.043 0.000 1.660 103 V CA 0.018 62.336 62.300 0.029 0.000 0.586 103 V CB 0.668 32.513 31.823 0.037 0.000 1.532 103 V HN 0.831 nan 8.190 nan 0.000 0.371 104 N N -0.805 117.937 118.700 0.071 0.000 2.424 104 N HA 0.042 4.755 4.740 -0.046 0.000 0.178 104 N C -0.084 175.534 175.510 0.181 0.000 1.060 104 N CA 0.788 53.897 53.050 0.098 0.000 0.901 104 N CB 0.294 38.833 38.487 0.087 0.000 0.979 104 N HN 0.854 nan 8.380 nan 0.000 0.451 105 Y N 0.733 121.040 120.300 0.013 0.000 2.294 105 Y HA 0.336 4.860 4.550 -0.043 0.000 0.329 105 Y C -1.682 174.228 175.900 0.017 0.000 1.135 105 Y CA -0.981 57.130 58.100 0.017 0.000 1.213 105 Y CB 0.654 39.129 38.460 0.025 0.000 1.141 105 Y HN 0.011 nan 8.280 nan 0.000 0.446 106 N N 6.645 125.137 118.700 -0.346 0.000 2.687 106 N HA 0.217 4.930 4.740 -0.046 0.000 0.275 106 N C -2.651 172.670 175.510 -0.316 0.000 1.789 106 N CA -1.334 51.557 53.050 -0.265 0.000 0.806 106 N CB 1.038 39.458 38.487 -0.113 0.000 1.256 106 N HN 0.301 nan 8.380 nan 0.000 0.500 107 P HA -0.129 nan 4.420 nan 0.000 0.218 107 P C 0.755 177.891 177.300 -0.272 0.000 1.148 107 P CA 0.930 63.817 63.100 -0.356 0.000 0.822 107 P CB 0.448 31.926 31.700 -0.370 0.000 0.784 108 I N -0.299 120.122 120.570 -0.248 0.000 2.729 108 I HA 0.067 4.209 4.170 -0.046 0.000 0.256 108 I C 2.572 178.655 176.117 -0.058 0.000 1.115 108 I CA 0.735 61.923 61.300 -0.187 0.000 1.446 108 I CB -2.037 35.850 38.000 -0.189 0.000 1.176 108 I HN -0.119 nan 8.210 nan 0.000 0.446 109 A N 1.739 124.535 122.820 -0.041 0.000 1.978 109 A HA -0.228 4.065 4.320 -0.046 0.000 0.220 109 A C 2.161 179.728 177.584 -0.028 0.000 1.170 109 A CA 1.901 53.951 52.037 0.021 0.000 0.636 109 A CB -0.871 18.123 19.000 -0.010 0.000 0.810 109 A HN 0.667 nan 8.150 nan 0.000 0.448 110 E N 0.522 120.664 120.200 -0.096 0.000 2.209 110 E HA -0.250 4.073 4.350 -0.046 0.000 0.196 110 E C 1.545 178.049 176.600 -0.159 0.000 0.993 110 E CA 1.491 57.826 56.400 -0.108 0.000 0.819 110 E CB -0.359 29.273 29.700 -0.113 0.000 0.745 110 E HN 0.670 nan 8.360 nan 0.000 0.477 111 K N -0.055 120.180 120.400 -0.276 0.000 2.365 111 K HA -0.028 4.264 4.320 -0.046 0.000 0.199 111 K C 1.099 177.356 176.600 -0.573 0.000 1.045 111 K CA 0.963 56.973 56.287 -0.461 0.000 0.962 111 K CB 0.036 32.145 32.500 -0.651 0.000 0.759 111 K HN 0.349 nan 8.250 nan 0.000 0.469 112 H N -0.123 118.912 119.070 -0.057 0.000 2.592 112 H HA 0.171 4.699 4.556 -0.046 0.000 0.279 112 H C -0.119 175.187 175.328 -0.037 0.000 1.089 112 H CA -0.367 55.654 56.048 -0.045 0.000 1.150 112 H CB 0.139 29.872 29.762 -0.048 0.000 1.575 112 H HN -0.143 nan 8.280 nan 0.000 0.547 113 V N 2.864 122.787 119.914 0.015 0.000 2.694 113 V HA -0.132 3.961 4.120 -0.046 0.000 0.306 113 V C 0.980 177.081 176.094 0.011 0.000 1.054 113 V CA 0.440 62.745 62.300 0.008 0.000 1.161 113 V CB 0.219 32.032 31.823 -0.016 0.000 0.916 113 V HN 0.654 nan 8.190 nan 0.000 0.490 114 N N 2.244 120.952 118.700 0.013 0.000 2.828 114 N HA -0.154 4.559 4.740 -0.046 0.000 0.248 114 N C 0.261 175.782 175.510 0.019 0.000 1.044 114 N CA 1.337 54.394 53.050 0.010 0.000 0.851 114 N CB -1.078 37.411 38.487 0.003 0.000 1.136 114 N HN 0.950 nan 8.380 nan 0.000 0.572 115 G N -1.282 107.539 108.800 0.034 0.000 3.247 115 G HA2 0.764 4.696 3.960 -0.046 0.000 0.226 115 G HA3 0.764 4.696 3.960 -0.046 0.000 0.226 115 G C -0.426 174.491 174.900 0.027 0.000 1.220 115 G CA 0.506 45.630 45.100 0.041 0.000 0.875 115 G HN 0.391 nan 8.290 nan 0.000 0.606 116 T N -2.821 111.739 114.554 0.009 0.000 2.864 116 T HA 0.747 5.069 4.350 -0.046 0.000 0.299 116 T C -0.727 173.902 174.700 -0.117 0.000 1.166 116 T CA -0.687 61.392 62.100 -0.034 0.000 1.007 116 T CB 1.995 70.843 68.868 -0.032 0.000 1.219 116 T HN 0.443 nan 8.240 nan 0.000 0.506 117 M N 2.054 121.577 119.600 -0.128 0.000 2.446 117 M HA 0.451 4.904 4.480 -0.046 0.000 0.294 117 M C 0.156 176.390 176.300 -0.111 0.000 1.158 117 M CA -0.815 54.367 55.300 -0.197 0.000 0.899 117 M CB 2.880 35.353 32.600 -0.212 0.000 1.687 117 M HN 1.025 nan 8.290 nan 0.000 0.455 118 T N -0.867 113.629 114.554 -0.097 0.000 2.828 118 T HA 0.372 4.694 4.350 -0.046 0.000 0.290 118 T C 1.055 175.730 174.700 -0.041 0.000 1.019 118 T CA -0.687 61.383 62.100 -0.049 0.000 1.031 118 T CB 0.742 69.596 68.868 -0.025 0.000 1.001 118 T HN 0.659 nan 8.240 nan 0.000 0.531 119 L N 1.049 122.261 121.223 -0.017 0.000 2.131 119 L HA -0.032 4.281 4.340 -0.046 0.000 0.210 119 L C 3.094 179.962 176.870 -0.003 0.000 1.092 119 L CA 1.475 56.306 54.840 -0.015 0.000 0.759 119 L CB -0.921 41.138 42.059 0.001 0.000 0.903 119 L HN 0.965 nan 8.230 nan 0.000 0.435 120 A N -0.168 122.684 122.820 0.054 0.000 1.898 120 A HA -0.210 4.083 4.320 -0.046 0.000 0.216 120 A C 2.172 179.766 177.584 0.017 0.000 1.181 120 A CA 1.517 53.643 52.037 0.148 0.000 0.620 120 A CB -0.373 18.760 19.000 0.221 0.000 0.819 120 A HN 0.426 nan 8.150 nan 0.000 0.442 121 E N -0.246 119.942 120.200 -0.020 0.000 2.110 121 E HA -0.155 4.167 4.350 -0.046 0.000 0.193 121 E C 1.922 178.445 176.600 -0.129 0.000 0.988 121 E CA 1.182 57.538 56.400 -0.073 0.000 0.804 121 E CB -0.282 29.352 29.700 -0.111 0.000 0.745 121 E HN 0.631 nan 8.360 nan 0.000 0.458 122 L N 0.511 121.659 121.223 -0.126 0.000 2.093 122 L HA -0.143 4.170 4.340 -0.046 0.000 0.208 122 L C 2.515 179.262 176.870 -0.205 0.000 1.085 122 L CA 0.732 55.495 54.840 -0.129 0.000 0.755 122 L CB -0.197 41.808 42.059 -0.090 0.000 0.904 122 L HN 0.024 nan 8.230 nan 0.000 0.435 123 S N 0.052 115.564 115.700 -0.312 0.000 2.356 123 S HA -0.161 4.281 4.470 -0.046 0.000 0.223 123 S C 2.232 176.331 174.600 -0.835 0.000 1.032 123 S CA 1.224 59.080 58.200 -0.574 0.000 1.005 123 S CB -0.342 62.380 63.200 -0.796 0.000 0.867 123 S HN 0.486 nan 8.310 nan 0.000 0.449 124 A N 1.587 123.862 122.820 -0.908 0.000 1.902 124 A HA 0.096 4.388 4.320 -0.046 0.000 0.217 124 A C 2.342 179.783 177.584 -0.240 0.000 1.181 124 A CA 1.746 53.334 52.037 -0.749 0.000 0.623 124 A CB -1.065 17.736 19.000 -0.332 0.000 0.818 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 A N -0.177 122.564 122.820 -0.130 0.000 1.898 125 A HA 0.196 4.488 4.320 -0.046 0.000 0.216 125 A C 2.517 180.127 177.584 0.044 0.000 1.181 125 A CA 2.017 54.074 52.037 0.032 0.000 0.620 125 A CB -1.034 17.942 19.000 -0.039 0.000 0.819 125 A HN 1.039 nan 8.150 nan 0.000 0.442 126 A N -0.322 122.463 122.820 -0.057 0.000 1.902 126 A HA -0.040 4.253 4.320 -0.046 0.000 0.217 126 A C 2.204 179.780 177.584 -0.013 0.000 1.181 126 A CA 1.584 53.607 52.037 -0.023 0.000 0.623 126 A CB -0.558 18.406 19.000 -0.060 0.000 0.818 126 A HN 0.467 nan 8.150 nan 0.000 0.443 127 L N -1.308 119.857 121.223 -0.096 0.000 2.068 127 L HA -0.156 4.156 4.340 -0.046 0.000 0.204 127 L C 2.796 179.648 176.870 -0.030 0.000 1.076 127 L CA 1.362 56.169 54.840 -0.055 0.000 0.753 127 L CB -0.499 41.503 42.059 -0.095 0.000 0.910 127 L HN 0.455 nan 8.230 nan 0.000 0.439 128 Q N -1.560 118.203 119.800 -0.062 0.000 2.354 128 Q HA -0.056 4.256 4.340 -0.046 0.000 0.203 128 Q C 0.953 176.711 176.000 -0.403 0.000 0.933 128 Q CA 0.967 56.659 55.803 -0.184 0.000 0.901 128 Q CB 0.377 28.999 28.738 -0.193 0.000 1.007 128 Q HN 0.518 nan 8.270 nan 0.000 0.495 129 Y N -1.523 118.795 120.300 0.030 0.000 2.527 129 Y HA 0.237 4.760 4.550 -0.046 0.000 0.247 129 Y C 0.774 176.769 175.900 0.158 0.000 1.138 129 Y CA -0.228 57.918 58.100 0.077 0.000 1.228 129 Y CB 1.213 39.688 38.460 0.026 0.000 1.252 129 Y HN -0.175 nan 8.280 nan 0.000 0.531 130 S N 1.409 117.238 115.700 0.214 0.000 3.635 130 S HA -0.218 4.225 4.470 -0.046 0.000 0.328 130 S C -0.128 174.642 174.600 0.283 0.000 1.135 130 S CA 0.639 58.968 58.200 0.214 0.000 0.942 130 S CB -1.263 62.051 63.200 0.191 0.000 0.930 130 S HN 0.585 nan 8.310 nan 0.000 0.512 131 D N 0.829 121.341 120.400 0.187 0.000 2.434 131 D HA 0.083 4.695 4.640 -0.046 0.000 0.252 131 D C 1.223 177.576 176.300 0.088 0.000 1.185 131 D CA 0.001 54.051 54.000 0.083 0.000 0.886 131 D CB 0.370 41.168 40.800 -0.003 0.000 1.148 131 D HN 0.363 nan 8.370 nan 0.000 0.483 132 N N 2.173 120.940 118.700 0.113 0.000 2.300 132 N HA -0.095 4.618 4.740 -0.046 0.000 0.179 132 N C 1.537 177.074 175.510 0.046 0.000 1.016 132 N CA 0.793 53.898 53.050 0.093 0.000 0.876 132 N CB -0.062 38.499 38.487 0.123 0.000 0.979 132 N HN 0.419 nan 8.380 nan 0.000 0.432 133 T N 0.794 115.361 114.554 0.022 0.000 2.777 133 T HA -0.021 4.301 4.350 -0.046 0.000 0.266 133 T C 1.950 176.651 174.700 0.001 0.000 1.040 133 T CA 1.247 63.352 62.100 0.008 0.000 1.141 133 T CB -0.269 68.596 68.868 -0.006 0.000 0.868 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.594 124.411 122.820 -0.006 0.000 1.877 134 A HA -0.118 4.174 4.320 -0.046 0.000 0.216 134 A C 2.252 179.826 177.584 -0.016 0.000 1.186 134 A CA 2.039 54.062 52.037 -0.022 0.000 0.620 134 A CB -0.713 18.265 19.000 -0.036 0.000 0.822 134 A HN 0.445 nan 8.150 nan 0.000 0.443 135 M N 0.576 120.178 119.600 0.005 0.000 2.108 135 M HA -0.148 4.305 4.480 -0.046 0.000 0.261 135 M C 1.354 177.664 176.300 0.017 0.000 1.066 135 M CA 2.062 57.371 55.300 0.015 0.000 1.107 135 M CB -0.832 31.792 32.600 0.040 0.000 1.356 135 M HN 0.378 nan 8.290 nan 0.000 0.406 136 N N 0.236 118.947 118.700 0.019 0.000 2.223 136 N HA -0.129 4.583 4.740 -0.046 0.000 0.185 136 N C 1.477 176.993 175.510 0.010 0.000 1.016 136 N CA 1.081 54.142 53.050 0.018 0.000 0.863 136 N CB -0.301 38.197 38.487 0.018 0.000 0.983 136 N HN 0.355 nan 8.380 nan 0.000 0.429 137 K N 0.802 121.202 120.400 -0.000 0.000 2.155 137 K HA 0.066 4.359 4.320 -0.046 0.000 0.203 137 K C 2.102 178.696 176.600 -0.010 0.000 1.052 137 K CA 0.364 56.647 56.287 -0.007 0.000 0.948 137 K CB -0.473 32.017 32.500 -0.017 0.000 0.728 137 K HN 0.270 nan 8.250 nan 0.000 0.448 138 L N 0.397 121.612 121.223 -0.014 0.000 2.027 138 L HA -0.113 4.200 4.340 -0.046 0.000 0.206 138 L C 2.418 179.287 176.870 -0.001 0.000 1.074 138 L CA 1.047 55.876 54.840 -0.018 0.000 0.745 138 L CB -0.519 41.524 42.059 -0.026 0.000 0.898 138 L HN 0.040 nan 8.230 nan 0.000 0.433 139 I N 0.219 120.798 120.570 0.015 0.000 2.163 139 I HA -0.300 3.843 4.170 -0.046 0.000 0.243 139 I C 2.849 178.980 176.117 0.024 0.000 1.085 139 I CA 1.271 62.589 61.300 0.031 0.000 1.347 139 I CB -0.493 37.532 38.000 0.041 0.000 1.044 139 I HN 0.208 nan 8.210 nan 0.000 0.408 140 A N 0.321 123.151 122.820 0.016 0.000 1.902 140 A HA -0.296 3.996 4.320 -0.046 0.000 0.217 140 A C 2.245 179.835 177.584 0.010 0.000 1.181 140 A CA 2.028 54.073 52.037 0.013 0.000 0.623 140 A CB -0.663 18.342 19.000 0.009 0.000 0.818 140 A HN 0.464 nan 8.150 nan 0.000 0.443 141 Q N 0.109 119.911 119.800 0.003 0.000 2.226 141 Q HA -0.043 4.269 4.340 -0.046 0.000 0.204 141 Q C 1.446 177.447 176.000 0.002 0.000 0.975 141 Q CA 1.648 57.450 55.803 -0.001 0.000 0.866 141 Q CB -0.565 28.168 28.738 -0.010 0.000 0.915 141 Q HN 0.638 nan 8.270 nan 0.000 0.440 142 L N -1.341 119.886 121.223 0.007 0.000 2.591 142 L HA 0.316 4.629 4.340 -0.046 0.000 0.228 142 L C 1.136 178.024 176.870 0.031 0.000 1.133 142 L CA 0.373 55.222 54.840 0.015 0.000 0.880 142 L CB -0.008 42.061 42.059 0.017 0.000 1.033 142 L HN 0.473 nan 8.230 nan 0.000 0.450 143 G N -0.417 108.399 108.800 0.027 0.000 2.141 143 G HA2 0.003 3.935 3.960 -0.046 0.000 0.231 143 G HA3 0.003 3.935 3.960 -0.046 0.000 0.231 143 G C 0.504 175.425 174.900 0.035 0.000 0.984 143 G CA -0.145 44.973 45.100 0.030 0.000 0.660 143 G HN 0.849 nan 8.290 nan 0.000 0.525 144 G N -1.636 107.187 108.800 0.038 0.000 2.479 144 G HA2 0.326 4.258 3.960 -0.046 0.000 0.686 144 G HA3 0.326 4.258 3.960 -0.046 0.000 0.686 144 G C -1.210 173.726 174.900 0.060 0.000 1.295 144 G CA 0.161 45.286 45.100 0.042 0.000 0.922 144 G HN 0.431 nan 8.290 nan 0.000 0.582 145 P HA -0.054 nan 4.420 nan 0.000 0.216 145 P C 2.082 179.448 177.300 0.110 0.000 1.150 145 P CA 2.352 65.503 63.100 0.084 0.000 0.843 145 P CB -0.107 31.626 31.700 0.056 0.000 0.787 146 G N -0.516 108.335 108.800 0.085 0.000 2.462 146 G HA2 -0.216 3.717 3.960 -0.046 0.000 0.220 146 G HA3 -0.216 3.717 3.960 -0.046 0.000 0.220 146 G C 1.747 176.715 174.900 0.113 0.000 1.121 146 G CA 0.892 46.049 45.100 0.094 0.000 0.758 146 G HN 0.377 nan 8.290 nan 0.000 0.559 147 G N 0.356 109.217 108.800 0.102 0.000 2.408 147 G HA2 -0.091 3.842 3.960 -0.046 0.000 0.217 147 G HA3 -0.091 3.842 3.960 -0.046 0.000 0.217 147 G C 1.726 176.713 174.900 0.145 0.000 1.150 147 G CA 1.133 46.296 45.100 0.104 0.000 0.776 147 G HN 0.326 nan 8.290 nan 0.000 0.542 148 V N 1.007 121.023 119.914 0.169 0.000 2.358 148 V HA -0.154 3.939 4.120 -0.046 0.000 0.246 148 V C 3.102 179.366 176.094 0.283 0.000 1.047 148 V CA 2.248 64.679 62.300 0.219 0.000 1.035 148 V CB -1.010 30.977 31.823 0.272 0.000 0.658 148 V HN 0.352 nan 8.190 nan 0.000 0.452 149 T N 0.697 115.459 114.554 0.347 0.000 2.746 149 T HA -0.167 4.156 4.350 -0.046 0.000 0.267 149 T C 2.103 176.920 174.700 0.195 0.000 1.039 149 T CA 1.636 63.954 62.100 0.362 0.000 1.142 149 T CB -0.453 68.580 68.868 0.274 0.000 0.866 149 T HN 0.569 nan 8.240 nan 0.000 0.444 150 A N 1.185 124.100 122.820 0.158 0.000 1.908 150 A HA -0.064 4.228 4.320 -0.046 0.000 0.218 150 A C 2.011 179.660 177.584 0.107 0.000 1.181 150 A CA 1.491 53.596 52.037 0.114 0.000 0.627 150 A CB -0.970 18.095 19.000 0.108 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.445 151 F N 1.098 121.047 119.950 -0.001 0.000 2.134 151 F HA -0.038 4.461 4.527 -0.046 0.000 0.299 151 F C 2.472 178.230 175.800 -0.070 0.000 1.097 151 F CA 1.059 59.039 58.000 -0.034 0.000 1.264 151 F CB -0.600 38.372 39.000 -0.048 0.000 1.001 151 F HN 0.250 nan 8.300 nan 0.000 0.479 152 A N 1.221 123.894 122.820 -0.245 0.000 1.883 152 A HA -0.213 4.079 4.320 -0.046 0.000 0.217 152 A C 2.346 179.781 177.584 -0.248 0.000 1.186 152 A CA 1.755 53.571 52.037 -0.369 0.000 0.624 152 A CB -0.691 18.123 19.000 -0.311 0.000 0.822 152 A HN 0.367 nan 8.150 nan 0.000 0.444 153 R N -0.423 120.015 120.500 -0.104 0.000 2.096 153 R HA -0.083 4.230 4.340 -0.046 0.000 0.235 153 R C 2.367 178.598 176.300 -0.114 0.000 1.127 153 R CA 1.398 57.459 56.100 -0.065 0.000 0.968 153 R CB -1.259 29.038 30.300 -0.004 0.000 0.861 153 R HN 0.548 nan 8.270 nan 0.000 0.440 154 A N 1.755 124.480 122.820 -0.159 0.000 2.019 154 A HA -0.101 4.192 4.320 -0.046 0.000 0.219 154 A C 2.020 179.479 177.584 -0.209 0.000 1.164 154 A CA 1.328 53.276 52.037 -0.150 0.000 0.644 154 A CB -0.527 18.410 19.000 -0.106 0.000 0.805 154 A HN 0.468 nan 8.150 nan 0.000 0.449 155 I N -5.117 115.243 120.570 -0.350 0.000 3.861 155 I HA 0.519 4.662 4.170 -0.046 0.000 0.329 155 I C 1.024 177.033 176.117 -0.180 0.000 1.321 155 I CA 0.514 61.636 61.300 -0.297 0.000 1.126 155 I CB -0.113 37.612 38.000 -0.459 0.000 1.018 155 I HN 0.303 nan 8.210 nan 0.000 0.407 156 G N 1.456 110.173 108.800 -0.138 0.000 2.157 156 G HA2 -0.267 3.666 3.960 -0.046 0.000 0.239 156 G HA3 -0.267 3.666 3.960 -0.046 0.000 0.239 156 G C -0.203 174.662 174.900 -0.058 0.000 0.982 156 G CA 0.239 45.293 45.100 -0.078 0.000 0.650 156 G HN 0.572 nan 8.290 nan 0.000 0.527 157 D N 0.665 121.019 120.400 -0.076 0.000 2.380 157 D HA 0.415 5.028 4.640 -0.046 0.000 0.230 157 D C 1.061 177.375 176.300 0.023 0.000 1.154 157 D CA -0.309 53.678 54.000 -0.021 0.000 0.859 157 D CB 0.538 41.312 40.800 -0.043 0.000 1.045 157 D HN 0.457 nan 8.370 nan 0.000 0.495 158 E N 1.424 121.647 120.200 0.038 0.000 2.474 158 E HA 0.049 4.371 4.350 -0.046 0.000 0.195 158 E C 0.784 177.429 176.600 0.075 0.000 1.039 158 E CA 0.202 56.631 56.400 0.048 0.000 0.881 158 E CB 0.749 30.466 29.700 0.028 0.000 0.970 158 E HN 0.392 nan 8.360 nan 0.000 0.486 159 T N 0.121 114.741 114.554 0.109 0.000 3.071 159 T HA 0.052 4.374 4.350 -0.046 0.000 0.239 159 T C 0.354 175.151 174.700 0.161 0.000 0.997 159 T CA -0.349 61.822 62.100 0.117 0.000 1.134 159 T CB -0.076 68.860 68.868 0.113 0.000 0.928 159 T HN 0.111 nan 8.240 nan 0.000 0.453 160 F N 5.109 125.087 119.950 0.047 0.000 2.629 160 F HA 0.195 4.697 4.527 -0.043 0.000 0.369 160 F C 0.554 176.382 175.800 0.048 0.000 1.125 160 F CA -0.405 57.630 58.000 0.059 0.000 1.330 160 F CB 0.401 39.440 39.000 0.066 0.000 1.071 160 F HN 0.068 nan 8.300 nan 0.000 0.595 161 R N 6.079 126.261 120.500 -0.530 0.000 2.522 161 R HA 0.645 4.958 4.340 -0.046 0.000 0.283 161 R C -2.453 173.493 176.300 -0.590 0.000 1.074 161 R CA -1.172 54.720 56.100 -0.347 0.000 0.925 161 R CB 1.263 31.488 30.300 -0.125 0.000 1.205 161 R HN 0.666 nan 8.270 nan 0.000 0.436 162 L N 2.671 123.713 121.223 -0.302 0.000 2.313 162 L HA 0.426 4.739 4.340 -0.046 0.000 0.283 162 L C -0.275 176.573 176.870 -0.036 0.000 1.013 162 L CA 0.112 54.856 54.840 -0.159 0.000 0.816 162 L CB 1.718 43.815 42.059 0.062 0.000 1.236 162 L HN 0.825 nan 8.230 nan 0.000 0.419 163 D N 3.352 123.723 120.400 -0.049 0.000 2.473 163 D HA 0.186 4.799 4.640 -0.046 0.000 0.230 163 D C 0.237 176.534 176.300 -0.006 0.000 1.097 163 D CA 0.222 54.209 54.000 -0.021 0.000 0.861 163 D CB 1.086 41.863 40.800 -0.038 0.000 1.114 163 D HN 0.435 nan 8.370 nan 0.000 0.500 164 R N 0.350 120.846 120.500 -0.007 0.000 2.888 164 R HA 0.408 4.720 4.340 -0.046 0.000 0.264 164 R C 0.023 176.333 176.300 0.016 0.000 1.045 164 R CA -0.551 55.551 56.100 0.004 0.000 0.962 164 R CB 1.815 32.113 30.300 -0.003 0.000 1.210 164 R HN -0.070 nan 8.270 nan 0.000 0.479 165 T N -1.741 112.825 114.554 0.019 0.000 2.852 165 T HA 0.304 4.627 4.350 -0.046 0.000 0.281 165 T C 0.092 174.807 174.700 0.026 0.000 0.993 165 T CA -0.942 61.173 62.100 0.026 0.000 0.933 165 T CB 0.734 69.616 68.868 0.024 0.000 1.187 165 T HN 0.238 nan 8.240 nan 0.000 0.559 166 E N 2.019 122.238 120.200 0.032 0.000 2.331 166 E HA 0.224 4.547 4.350 -0.046 0.000 0.272 166 E C -1.586 175.033 176.600 0.032 0.000 1.036 166 E CA -2.155 54.267 56.400 0.036 0.000 0.864 166 E CB 1.237 30.966 29.700 0.047 0.000 1.035 166 E HN 0.514 nan 8.360 nan 0.000 0.408 167 P HA -0.004 nan 4.420 nan 0.000 0.261 167 P C 1.016 178.331 177.300 0.024 0.000 1.268 167 P CA 0.498 63.618 63.100 0.034 0.000 0.833 167 P CB 0.167 31.890 31.700 0.038 0.000 1.231 168 T N -0.830 113.736 114.554 0.019 0.000 2.977 168 T HA -0.142 4.180 4.350 -0.046 0.000 0.271 168 T C 1.696 176.400 174.700 0.007 0.000 1.105 168 T CA 0.972 63.080 62.100 0.013 0.000 1.116 168 T CB -1.333 67.541 68.868 0.010 0.000 0.878 168 T HN 0.087 nan 8.240 nan 0.000 0.509 169 L N -0.102 121.125 121.223 0.006 0.000 2.549 169 L HA 0.257 4.569 4.340 -0.046 0.000 0.230 169 L C 1.328 178.192 176.870 -0.010 0.000 1.162 169 L CA 1.132 55.968 54.840 -0.007 0.000 0.834 169 L CB -1.020 41.037 42.059 -0.004 0.000 0.947 169 L HN 0.117 nan 8.230 nan 0.000 0.452 170 N N -0.103 118.600 118.700 0.005 0.000 2.235 170 N HA 0.006 4.719 4.740 -0.046 0.000 0.209 170 N C 1.406 176.931 175.510 0.025 0.000 1.122 170 N CA 0.895 53.950 53.050 0.008 0.000 0.845 170 N CB 0.111 38.605 38.487 0.012 0.000 1.004 170 N HN 0.643 nan 8.380 nan 0.000 0.499 171 T N -1.117 113.453 114.554 0.028 0.000 2.803 171 T HA -0.080 4.242 4.350 -0.046 0.000 0.269 171 T C 1.331 176.098 174.700 0.111 0.000 1.052 171 T CA 1.033 63.172 62.100 0.064 0.000 1.136 171 T CB -0.261 68.635 68.868 0.048 0.000 0.864 171 T HN 0.238 nan 8.240 nan 0.000 0.467 172 A N 0.766 123.604 122.820 0.030 0.000 2.783 172 A HA -0.133 4.160 4.320 -0.046 0.000 0.292 172 A C 0.356 177.848 177.584 -0.152 0.000 1.495 172 A CA 0.664 52.694 52.037 -0.013 0.000 0.787 172 A CB -2.740 16.295 19.000 0.057 0.000 1.017 172 A HN 0.751 nan 8.150 nan 0.000 0.516 173 I N 0.624 121.073 120.570 -0.201 0.000 2.556 173 I HA 0.194 4.337 4.170 -0.046 0.000 0.284 173 I C -1.660 174.167 176.117 -0.482 0.000 1.114 173 I CA -1.714 59.312 61.300 -0.458 0.000 1.418 173 I CB 0.492 38.376 38.000 -0.193 0.000 1.394 173 I HN 0.134 nan 8.210 nan 0.000 0.552 174 P HA 0.056 nan 4.420 nan 0.000 0.265 174 P C 0.825 177.962 177.300 -0.272 0.000 1.193 174 P CA 0.537 63.389 63.100 -0.413 0.000 0.765 174 P CB 0.679 32.146 31.700 -0.389 0.000 0.823 175 G N 1.761 110.426 108.800 -0.224 0.000 2.225 175 G HA2 -0.231 3.702 3.960 -0.046 0.000 0.254 175 G HA3 -0.231 3.702 3.960 -0.046 0.000 0.254 175 G C 0.182 174.997 174.900 -0.141 0.000 0.988 175 G CA 0.054 45.054 45.100 -0.166 0.000 0.625 175 G HN 0.644 nan 8.290 nan 0.000 0.527 176 D N 1.456 121.764 120.400 -0.153 0.000 2.343 176 D HA 0.418 5.031 4.640 -0.046 0.000 0.255 176 D C -0.154 176.077 176.300 -0.114 0.000 1.187 176 D CA -1.535 52.393 54.000 -0.120 0.000 0.875 176 D CB 1.473 42.202 40.800 -0.119 0.000 1.136 176 D HN 0.207 nan 8.370 nan 0.000 0.469 177 P HA 0.003 nan 4.420 nan 0.000 0.236 177 P C 0.130 177.375 177.300 -0.092 0.000 1.177 177 P CA 0.079 63.126 63.100 -0.088 0.000 0.773 177 P CB 0.453 32.112 31.700 -0.069 0.000 0.878 178 R N 1.827 122.276 120.500 -0.086 0.000 2.570 178 R HA 0.019 4.332 4.340 -0.046 0.000 0.277 178 R C 0.212 176.443 176.300 -0.114 0.000 1.039 178 R CA 0.239 56.286 56.100 -0.088 0.000 1.065 178 R CB -0.398 29.862 30.300 -0.066 0.000 0.964 178 R HN 0.137 nan 8.270 nan 0.000 0.428 179 D N 0.572 120.884 120.400 -0.148 0.000 2.699 179 D HA -0.156 4.456 4.640 -0.046 0.000 0.239 179 D C -0.225 175.952 176.300 -0.204 0.000 1.136 179 D CA 1.687 55.571 54.000 -0.193 0.000 0.668 179 D CB -1.025 39.701 40.800 -0.122 0.000 1.060 179 D HN 0.741 nan 8.370 nan 0.000 0.429 180 T N -3.833 110.593 114.554 -0.214 0.000 2.907 180 T HA 0.770 5.092 4.350 -0.046 0.000 0.290 180 T C 0.004 174.627 174.700 -0.129 0.000 1.066 180 T CA -0.477 61.534 62.100 -0.148 0.000 1.012 180 T CB 3.586 72.396 68.868 -0.096 0.000 1.184 180 T HN 0.060 nan 8.240 nan 0.000 0.522 181 T N -0.065 114.501 114.554 0.020 0.000 2.665 181 T HA 0.704 5.026 4.350 -0.046 0.000 0.303 181 T C -1.092 173.762 174.700 0.258 0.000 1.334 181 T CA -0.199 61.984 62.100 0.138 0.000 1.011 181 T CB 1.333 70.343 68.868 0.236 0.000 1.573 181 T HN 1.248 nan 8.240 nan 0.000 0.492 182 T N 0.275 114.983 114.554 0.256 0.000 2.925 182 T HA 0.590 4.912 4.350 -0.046 0.000 0.285 182 T C -2.158 172.685 174.700 0.238 0.000 1.021 182 T CA -1.767 60.505 62.100 0.286 0.000 1.042 182 T CB 1.364 70.340 68.868 0.179 0.000 1.037 182 T HN 0.269 nan 8.240 nan 0.000 0.481 183 P HA -0.087 nan 4.420 nan 0.000 0.215 183 P C 1.698 178.987 177.300 -0.018 0.000 1.153 183 P CA 0.818 63.887 63.100 -0.052 0.000 0.853 183 P CB 0.079 31.718 31.700 -0.101 0.000 0.788 184 R N -0.099 120.421 120.500 0.033 0.000 2.083 184 R HA -0.156 4.157 4.340 -0.046 0.000 0.237 184 R C 2.060 178.379 176.300 0.031 0.000 1.137 184 R CA 1.943 58.057 56.100 0.024 0.000 0.951 184 R CB -0.911 29.409 30.300 0.034 0.000 0.851 184 R HN 0.080 nan 8.270 nan 0.000 0.434 185 A N 0.637 123.496 122.820 0.065 0.000 1.902 185 A HA -0.194 4.098 4.320 -0.046 0.000 0.217 185 A C 2.073 179.704 177.584 0.078 0.000 1.181 185 A CA 1.524 53.606 52.037 0.077 0.000 0.623 185 A CB -0.449 18.620 19.000 0.115 0.000 0.818 185 A HN 0.397 nan 8.150 nan 0.000 0.443 186 M N 0.047 119.704 119.600 0.096 0.000 2.175 186 M HA 0.035 4.488 4.480 -0.046 0.000 0.264 186 M C 2.121 178.432 176.300 0.018 0.000 1.063 186 M CA 1.465 56.820 55.300 0.091 0.000 1.119 186 M CB -0.587 32.084 32.600 0.117 0.000 1.377 186 M HN 0.386 nan 8.290 nan 0.000 0.415 187 A N -0.584 122.222 122.820 -0.023 0.000 1.898 187 A HA -0.207 4.086 4.320 -0.046 0.000 0.216 187 A C 2.052 179.621 177.584 -0.024 0.000 1.181 187 A CA 1.732 53.745 52.037 -0.041 0.000 0.620 187 A CB -0.728 18.238 19.000 -0.056 0.000 0.819 187 A HN 0.666 nan 8.150 nan 0.000 0.442 188 Q N -0.946 118.848 119.800 -0.010 0.000 2.084 188 Q HA -0.136 4.177 4.340 -0.046 0.000 0.202 188 Q C 2.199 178.194 176.000 -0.009 0.000 0.978 188 Q CA 1.921 57.718 55.803 -0.010 0.000 0.844 188 Q CB -0.472 28.264 28.738 -0.003 0.000 0.898 188 Q HN 0.640 nan 8.270 nan 0.000 0.426 189 T N 1.552 116.105 114.554 -0.002 0.000 2.708 189 T HA -0.132 4.191 4.350 -0.046 0.000 0.266 189 T C 1.769 176.472 174.700 0.004 0.000 1.037 189 T CA 0.946 63.040 62.100 -0.010 0.000 1.146 189 T CB -0.267 68.594 68.868 -0.012 0.000 0.865 189 T HN 0.098 nan 8.240 nan 0.000 0.435 190 L N 1.391 122.621 121.223 0.012 0.000 2.083 190 L HA 0.007 4.319 4.340 -0.046 0.000 0.209 190 L C 2.494 179.364 176.870 -0.001 0.000 1.083 190 L CA 1.706 56.555 54.840 0.015 0.000 0.752 190 L CB -0.541 41.521 42.059 0.006 0.000 0.899 190 L HN 0.092 nan 8.230 nan 0.000 0.433 191 R N -0.926 119.563 120.500 -0.018 0.000 2.073 191 R HA -0.205 4.108 4.340 -0.046 0.000 0.234 191 R C 2.266 178.566 176.300 -0.001 0.000 1.134 191 R CA 2.016 58.100 56.100 -0.026 0.000 0.952 191 R CB -0.250 30.029 30.300 -0.034 0.000 0.850 191 R HN 0.527 nan 8.270 nan 0.000 0.433 192 Q N 0.165 119.969 119.800 0.007 0.000 2.124 192 Q HA -0.138 4.175 4.340 -0.046 0.000 0.202 192 Q C 2.255 178.277 176.000 0.037 0.000 0.977 192 Q CA 1.564 57.381 55.803 0.023 0.000 0.850 192 Q CB -0.036 28.705 28.738 0.006 0.000 0.901 192 Q HN 0.392 nan 8.270 nan 0.000 0.429 193 L N -0.108 121.140 121.223 0.042 0.000 2.056 193 L HA -0.143 4.169 4.340 -0.046 0.000 0.207 193 L C 2.568 179.473 176.870 0.058 0.000 1.078 193 L CA 1.623 56.505 54.840 0.070 0.000 0.749 193 L CB -0.538 41.579 42.059 0.097 0.000 0.901 193 L HN 0.407 nan 8.230 nan 0.000 0.433 194 T N -3.867 110.716 114.554 0.048 0.000 3.040 194 T HA 0.126 4.449 4.350 -0.046 0.000 0.252 194 T C 1.536 176.271 174.700 0.059 0.000 1.064 194 T CA 0.238 62.376 62.100 0.062 0.000 1.110 194 T CB 0.112 69.020 68.868 0.067 0.000 0.921 194 T HN 0.194 nan 8.240 nan 0.000 0.480 195 L N -0.039 121.202 121.223 0.030 0.000 2.749 195 L HA 0.508 4.821 4.340 -0.046 0.000 0.242 195 L C 1.667 178.558 176.870 0.035 0.000 1.103 195 L CA -0.146 54.715 54.840 0.034 0.000 0.906 195 L CB 0.221 42.283 42.059 0.005 0.000 1.228 195 L HN 0.393 nan 8.230 nan 0.000 0.517 196 G N -1.418 107.408 108.800 0.043 0.000 2.782 196 G HA2 0.209 4.142 3.960 -0.046 0.000 0.201 196 G HA3 0.209 4.142 3.960 -0.046 0.000 0.201 196 G C -0.531 174.401 174.900 0.054 0.000 1.374 196 G CA -0.230 44.949 45.100 0.131 0.000 1.039 196 G HN 0.191 nan 8.290 nan 0.000 0.576 197 H N -0.593 118.485 119.070 0.013 0.000 2.475 197 H HA 0.474 5.003 4.556 -0.046 0.000 0.276 197 H C 1.715 177.056 175.328 0.022 0.000 1.126 197 H CA 0.096 56.154 56.048 0.017 0.000 1.023 197 H CB 0.733 30.501 29.762 0.010 0.000 1.669 197 H HN 0.417 nan 8.280 nan 0.000 0.573 198 A N 0.197 123.078 122.820 0.102 0.000 2.015 198 A HA 0.062 4.355 4.320 -0.046 0.000 0.219 198 A C 0.726 178.381 177.584 0.118 0.000 1.163 198 A CA 0.869 52.954 52.037 0.080 0.000 0.646 198 A CB 0.005 19.034 19.000 0.049 0.000 0.806 198 A HN 0.286 nan 8.150 nan 0.000 0.448 199 L N -1.955 119.323 121.223 0.092 0.000 2.303 199 L HA 0.594 4.907 4.340 -0.046 0.000 0.266 199 L C 0.916 177.800 176.870 0.023 0.000 1.011 199 L CA -0.985 53.902 54.840 0.078 0.000 0.818 199 L CB 1.468 43.566 42.059 0.065 0.000 1.326 199 L HN 0.226 nan 8.230 nan 0.000 0.435 200 G N -0.203 108.607 108.800 0.017 0.000 2.594 200 G HA2 0.049 3.982 3.960 -0.046 0.000 0.243 200 G HA3 0.049 3.982 3.960 -0.046 0.000 0.243 200 G C 0.635 175.506 174.900 -0.049 0.000 1.229 200 G CA -0.078 45.017 45.100 -0.007 0.000 0.843 200 G HN 0.796 nan 8.290 nan 0.000 0.578 201 E N 0.144 120.305 120.200 -0.066 0.000 2.070 201 E HA -0.162 4.160 4.350 -0.046 0.000 0.197 201 E C 2.500 179.053 176.600 -0.079 0.000 1.004 201 E CA 2.332 58.678 56.400 -0.089 0.000 0.805 201 E CB -0.602 29.053 29.700 -0.074 0.000 0.744 201 E HN 0.434 nan 8.360 nan 0.000 0.451 202 T N 0.321 114.835 114.554 -0.067 0.000 2.746 202 T HA -0.159 4.164 4.350 -0.046 0.000 0.267 202 T C 1.714 176.350 174.700 -0.107 0.000 1.039 202 T CA 1.589 63.640 62.100 -0.082 0.000 1.142 202 T CB -0.248 68.580 68.868 -0.067 0.000 0.866 202 T HN 0.195 nan 8.240 nan 0.000 0.444 203 Q N 0.524 120.274 119.800 -0.083 0.000 2.083 203 Q HA 0.089 4.401 4.340 -0.046 0.000 0.198 203 Q C 2.356 178.304 176.000 -0.088 0.000 0.969 203 Q CA 1.017 56.768 55.803 -0.087 0.000 0.838 203 Q CB -0.246 28.470 28.738 -0.036 0.000 0.900 203 Q HN 0.347 nan 8.270 nan 0.000 0.436 204 R N 0.140 120.602 120.500 -0.064 0.000 2.083 204 R HA -0.131 4.182 4.340 -0.046 0.000 0.237 204 R C 1.983 178.245 176.300 -0.063 0.000 1.137 204 R CA 1.454 57.528 56.100 -0.044 0.000 0.951 204 R CB -0.321 29.945 30.300 -0.058 0.000 0.851 204 R HN 0.300 nan 8.270 nan 0.000 0.434 205 A N 0.629 123.392 122.820 -0.096 0.000 1.902 205 A HA -0.237 4.056 4.320 -0.046 0.000 0.217 205 A C 2.061 179.530 177.584 -0.192 0.000 1.181 205 A CA 1.619 53.587 52.037 -0.116 0.000 0.623 205 A CB -0.553 18.377 19.000 -0.117 0.000 0.818 205 A HN 0.444 nan 8.150 nan 0.000 0.443 206 Q N -0.518 119.110 119.800 -0.287 0.000 2.084 206 Q HA -0.137 4.175 4.340 -0.046 0.000 0.202 206 Q C 1.861 177.507 176.000 -0.590 0.000 0.978 206 Q CA 1.833 57.291 55.803 -0.574 0.000 0.844 206 Q CB -0.550 27.764 28.738 -0.707 0.000 0.898 206 Q HN 0.520 nan 8.270 nan 0.000 0.426 207 L N -0.619 120.455 121.223 -0.249 0.000 2.017 207 L HA -0.101 4.211 4.340 -0.046 0.000 0.208 207 L C 2.103 179.031 176.870 0.096 0.000 1.073 207 L CA 1.572 56.440 54.840 0.047 0.000 0.745 207 L CB -0.745 41.380 42.059 0.109 0.000 0.894 207 L HN 0.156 nan 8.230 nan 0.000 0.432 208 V N -0.673 119.266 119.914 0.041 0.000 2.343 208 V HA -0.296 3.797 4.120 -0.046 0.000 0.247 208 V C 2.483 178.616 176.094 0.065 0.000 1.051 208 V CA 2.186 64.550 62.300 0.107 0.000 1.036 208 V CB -1.051 30.842 31.823 0.116 0.000 0.654 208 V HN 0.553 nan 8.190 nan 0.000 0.451 209 T N -1.230 113.296 114.554 -0.048 0.000 2.684 209 T HA -0.221 4.102 4.350 -0.046 0.000 0.267 209 T C 1.587 176.338 174.700 0.085 0.000 1.036 209 T CA 1.719 63.784 62.100 -0.058 0.000 1.148 209 T CB -0.322 68.435 68.868 -0.185 0.000 0.863 209 T HN 0.501 nan 8.240 nan 0.000 0.436 210 W N 1.376 122.694 121.300 0.029 0.000 2.355 210 W HA 0.079 4.712 4.660 -0.046 0.000 0.309 210 W C 2.159 178.699 176.519 0.036 0.000 1.206 210 W CA 0.268 57.632 57.345 0.032 0.000 1.284 210 W CB -1.372 28.109 29.460 0.035 0.000 1.145 210 W HN 0.282 nan 8.180 nan 0.000 0.502 211 L N 0.235 121.633 121.223 0.291 0.000 2.042 211 L HA -0.235 4.078 4.340 -0.046 0.000 0.210 211 L C 2.380 179.346 176.870 0.161 0.000 1.076 211 L CA 1.492 56.452 54.840 0.199 0.000 0.749 211 L CB -0.880 41.296 42.059 0.195 0.000 0.893 211 L HN -0.083 nan 8.230 nan 0.000 0.432 212 K N -0.147 120.346 120.400 0.156 0.000 2.209 212 K HA -0.084 4.209 4.320 -0.046 0.000 0.204 212 K C 1.773 178.423 176.600 0.085 0.000 1.048 212 K CA 1.098 57.456 56.287 0.118 0.000 0.940 212 K CB -0.270 32.267 32.500 0.061 0.000 0.729 212 K HN 0.391 nan 8.250 nan 0.000 0.451 213 G N 1.056 109.914 108.800 0.097 0.000 3.141 213 G HA2 -0.099 3.834 3.960 -0.046 0.000 0.218 213 G HA3 -0.099 3.834 3.960 -0.046 0.000 0.218 213 G C 0.145 175.052 174.900 0.013 0.000 1.170 213 G CA -0.418 44.723 45.100 0.068 0.000 0.769 213 G HN 0.159 nan 8.290 nan 0.000 0.546 214 N N 0.948 119.660 118.700 0.019 0.000 2.353 214 N HA 0.023 4.736 4.740 -0.046 0.000 0.248 214 N C 1.704 177.157 175.510 -0.094 0.000 1.240 214 N CA 1.047 54.070 53.050 -0.044 0.000 0.862 214 N CB 1.076 39.567 38.487 0.007 0.000 1.086 214 N HN 0.058 nan 8.380 nan 0.000 0.453 215 T N -2.100 112.334 114.554 -0.200 0.000 3.022 215 T HA -0.001 4.322 4.350 -0.046 0.000 0.250 215 T C 1.286 175.939 174.700 -0.079 0.000 1.060 215 T CA 0.781 62.778 62.100 -0.171 0.000 1.013 215 T CB -0.456 68.219 68.868 -0.323 0.000 0.982 215 T HN 0.564 nan 8.240 nan 0.000 0.508 216 T N -2.041 112.479 114.554 -0.057 0.000 3.069 216 T HA 0.383 4.705 4.350 -0.046 0.000 0.252 216 T C 1.810 176.512 174.700 0.003 0.000 1.053 216 T CA 0.337 62.431 62.100 -0.011 0.000 0.964 216 T CB 0.005 68.876 68.868 0.004 0.000 1.005 216 T HN 0.364 nan 8.240 nan 0.000 0.532 217 G N 0.336 109.138 108.800 0.004 0.000 3.126 217 G HA2 0.456 4.389 3.960 -0.046 0.000 0.224 217 G HA3 0.456 4.389 3.960 -0.046 0.000 0.224 217 G C 1.489 176.398 174.900 0.014 0.000 1.142 217 G CA 0.245 45.355 45.100 0.016 0.000 0.759 217 G HN 0.578 nan 8.290 nan 0.000 0.550 218 A N 0.807 123.633 122.820 0.010 0.000 2.070 218 A HA 0.316 4.608 4.320 -0.046 0.000 0.220 218 A C 2.431 180.014 177.584 -0.001 0.000 1.159 218 A CA 1.909 53.951 52.037 0.007 0.000 0.656 218 A CB -0.185 18.819 19.000 0.007 0.000 0.800 218 A HN 0.644 nan 8.150 nan 0.000 0.453 219 A N -1.363 121.455 122.820 -0.002 0.000 2.267 219 A HA 0.428 4.720 4.320 -0.046 0.000 0.213 219 A C 1.705 179.280 177.584 -0.016 0.000 1.192 219 A CA 0.898 52.929 52.037 -0.011 0.000 0.851 219 A CB -0.059 18.937 19.000 -0.008 0.000 0.881 219 A HN 0.400 nan 8.150 nan 0.000 0.494 220 S N -0.613 115.082 115.700 -0.008 0.000 3.997 220 S HA 0.319 4.762 4.470 -0.046 0.000 0.204 220 S C 1.495 176.084 174.600 -0.017 0.000 1.001 220 S CA -0.031 58.164 58.200 -0.009 0.000 1.662 220 S CB -0.467 62.739 63.200 0.010 0.000 0.765 220 S HN 0.297 nan 8.310 nan 0.000 0.681 221 I N 1.522 122.088 120.570 -0.008 0.000 2.185 221 I HA -0.244 3.899 4.170 -0.046 0.000 0.246 221 I C 2.715 178.826 176.117 -0.010 0.000 1.088 221 I CA 1.391 62.684 61.300 -0.012 0.000 1.347 221 I CB -0.264 37.736 38.000 0.000 0.000 1.041 221 I HN 0.292 nan 8.210 nan 0.000 0.415 222 R N 1.389 121.893 120.500 0.007 0.000 2.139 222 R HA -0.160 4.153 4.340 -0.046 0.000 0.243 222 R C 2.051 178.337 176.300 -0.024 0.000 1.145 222 R CA 1.769 57.876 56.100 0.011 0.000 0.976 222 R CB -0.691 29.626 30.300 0.028 0.000 0.866 222 R HN 0.416 nan 8.270 nan 0.000 0.449 223 A N -1.155 121.645 122.820 -0.033 0.000 2.168 223 A HA 0.084 4.377 4.320 -0.046 0.000 0.215 223 A C 1.904 179.441 177.584 -0.078 0.000 1.152 223 A CA 1.229 53.236 52.037 -0.049 0.000 0.716 223 A CB -0.521 18.454 19.000 -0.042 0.000 0.794 223 A HN 0.463 nan 8.150 nan 0.000 0.465 224 G N -1.049 107.699 108.800 -0.087 0.000 3.126 224 G HA2 0.423 4.356 3.960 -0.046 0.000 0.224 224 G HA3 0.423 4.356 3.960 -0.046 0.000 0.224 224 G C 0.333 175.120 174.900 -0.188 0.000 1.142 224 G CA -0.222 44.807 45.100 -0.119 0.000 0.759 224 G HN 0.349 nan 8.290 nan 0.000 0.550 225 L N 0.647 121.748 121.223 -0.204 0.000 2.344 225 L HA 0.420 4.733 4.340 -0.046 0.000 0.272 225 L C -2.299 174.296 176.870 -0.459 0.000 1.035 225 L CA -2.279 52.327 54.840 -0.390 0.000 0.807 225 L CB 1.746 43.691 42.059 -0.189 0.000 1.237 225 L HN -0.194 nan 8.230 nan 0.000 0.442 226 P HA 0.035 nan 4.420 nan 0.000 0.266 226 P C 0.517 177.639 177.300 -0.296 0.000 1.195 226 P CA -0.003 62.748 63.100 -0.582 0.000 0.768 226 P CB 0.548 31.741 31.700 -0.844 0.000 0.838 227 T N 0.389 114.868 114.554 -0.124 0.000 2.759 227 T HA -0.180 4.143 4.350 -0.046 0.000 0.269 227 T C 1.764 176.509 174.700 0.075 0.000 1.042 227 T CA 2.069 64.159 62.100 -0.016 0.000 1.140 227 T CB -0.702 68.161 68.868 -0.009 0.000 0.864 227 T HN 0.608 nan 8.240 nan 0.000 0.455 228 S N -0.420 115.352 115.700 0.120 0.000 2.442 228 S HA -0.082 4.360 4.470 -0.046 0.000 0.236 228 S C 0.398 175.216 174.600 0.363 0.000 1.007 228 S CA 0.128 58.462 58.200 0.223 0.000 0.965 228 S CB -0.613 62.731 63.200 0.240 0.000 0.773 228 S HN 0.452 nan 8.310 nan 0.000 0.504 229 W N 3.329 124.657 121.300 0.046 0.000 2.170 229 W HA 0.521 5.153 4.660 -0.047 0.000 0.336 229 W C 0.819 177.395 176.519 0.095 0.000 1.283 229 W CA -0.953 56.437 57.345 0.075 0.000 1.224 229 W CB -0.119 29.377 29.460 0.060 0.000 1.132 229 W HN 0.189 nan 8.180 nan 0.000 0.571 230 T N -0.424 114.337 114.554 0.346 0.000 2.940 230 T HA 0.948 5.271 4.350 -0.046 0.000 0.288 230 T C -0.550 174.402 174.700 0.420 0.000 1.033 230 T CA -0.745 61.528 62.100 0.290 0.000 1.033 230 T CB 2.283 71.254 68.868 0.172 0.000 1.079 230 T HN 0.762 nan 8.240 nan 0.000 0.496 231 A N 0.266 123.306 122.820 0.365 0.000 2.601 231 A HA 0.912 5.205 4.320 -0.046 0.000 0.291 231 A C -0.395 177.388 177.584 0.331 0.000 1.075 231 A CA -0.600 51.672 52.037 0.391 0.000 0.671 231 A CB 1.181 20.317 19.000 0.226 0.000 1.277 231 A HN 1.493 nan 8.150 nan 0.000 0.417 232 G N 0.173 109.165 108.800 0.320 0.000 2.524 232 G HA2 0.706 4.638 3.960 -0.046 0.000 0.310 232 G HA3 0.706 4.638 3.960 -0.046 0.000 0.310 232 G C -1.482 173.504 174.900 0.144 0.000 1.279 232 G CA 0.135 45.373 45.100 0.230 0.000 0.974 232 G HN 1.123 nan 8.290 nan 0.000 0.484 233 D N -0.326 120.141 120.400 0.112 0.000 2.615 233 D HA 0.541 5.154 4.640 -0.046 0.000 0.267 233 D C -1.445 174.902 176.300 0.080 0.000 1.236 233 D CA -0.834 53.215 54.000 0.083 0.000 0.839 233 D CB 2.566 43.405 40.800 0.065 0.000 1.380 233 D HN 0.341 nan 8.370 nan 0.000 0.433 234 K N 0.602 121.048 120.400 0.078 0.000 2.541 234 K HA 0.415 4.708 4.320 -0.046 0.000 0.250 234 K C -0.689 175.963 176.600 0.087 0.000 0.950 234 K CA -0.320 56.016 56.287 0.081 0.000 0.805 234 K CB 1.491 34.049 32.500 0.097 0.000 1.166 234 K HN 0.595 nan 8.250 nan 0.000 0.430 235 T N -0.085 114.512 114.554 0.072 0.000 2.824 235 T HA 0.833 5.156 4.350 -0.046 0.000 0.277 235 T C 0.357 175.107 174.700 0.082 0.000 0.975 235 T CA -0.592 61.553 62.100 0.075 0.000 0.966 235 T CB 1.496 70.393 68.868 0.048 0.000 1.054 235 T HN 0.589 nan 8.240 nan 0.000 0.533 236 G N -0.791 108.057 108.800 0.081 0.000 2.733 236 G HA2 0.546 4.479 3.960 -0.046 0.000 0.297 236 G HA3 0.546 4.479 3.960 -0.046 0.000 0.297 236 G C -1.391 173.535 174.900 0.043 0.000 1.422 236 G CA -0.697 44.439 45.100 0.060 0.000 0.942 236 G HN 0.873 nan 8.290 nan 0.000 0.510 237 S N -0.616 115.094 115.700 0.017 0.000 2.541 237 S HA 0.921 5.363 4.470 -0.046 0.000 0.271 237 S C -0.058 174.544 174.600 0.003 0.000 1.133 237 S CA 0.273 58.480 58.200 0.011 0.000 0.876 237 S CB 1.687 64.877 63.200 -0.016 0.000 1.105 237 S HN 1.917 nan 8.310 nan 0.000 0.470 241 Y N 0.475 120.755 120.300 -0.033 0.000 4.079 241 Y HA -0.123 4.402 4.550 -0.042 0.000 0.223 241 Y C 1.274 177.145 175.900 -0.048 0.000 1.155 241 Y CA 1.408 59.480 58.100 -0.047 0.000 1.805 241 Y CB -1.755 36.666 38.460 -0.066 0.000 1.571 241 Y HN 0.793 nan 8.280 nan 0.000 0.654 242 G N -0.097 108.718 108.800 0.024 0.000 2.296 242 G HA2 -0.337 3.595 3.960 -0.046 0.000 0.282 242 G HA3 -0.337 3.595 3.960 -0.046 0.000 0.282 242 G C 0.231 175.182 174.900 0.085 0.000 1.014 242 G CA 0.544 45.676 45.100 0.053 0.000 0.812 242 G HN 0.568 nan 8.290 nan 0.000 0.508 243 T N 1.356 115.956 114.554 0.077 0.000 2.817 243 T HA 0.457 4.780 4.350 -0.046 0.000 0.295 243 T C 0.468 175.235 174.700 0.112 0.000 0.958 243 T CA 1.064 63.211 62.100 0.079 0.000 1.157 243 T CB 0.826 69.727 68.868 0.054 0.000 0.898 243 T HN 0.331 nan 8.240 nan 0.000 0.536 244 T N 5.522 120.189 114.554 0.187 0.000 2.965 244 T HA 0.438 4.761 4.350 -0.046 0.000 0.306 244 T C -0.436 174.391 174.700 0.211 0.000 0.991 244 T CA -0.982 61.232 62.100 0.191 0.000 1.001 244 T CB 0.787 69.800 68.868 0.240 0.000 0.984 244 T HN 0.415 nan 8.240 nan 0.000 0.446 245 N N 1.959 120.760 118.700 0.168 0.000 2.380 245 N HA 0.769 5.482 4.740 -0.046 0.000 0.290 245 N C -1.458 174.164 175.510 0.187 0.000 1.236 245 N CA -0.682 52.517 53.050 0.249 0.000 0.780 245 N CB 2.227 40.868 38.487 0.258 0.000 1.438 245 N HN 0.594 nan 8.380 nan 0.000 0.491 246 D N 0.137 120.649 120.400 0.186 0.000 2.836 246 D HA 0.423 5.036 4.640 -0.046 0.000 0.215 246 D C -1.326 174.998 176.300 0.040 0.000 1.255 246 D CA -0.470 53.589 54.000 0.099 0.000 0.822 246 D CB 1.334 42.165 40.800 0.051 0.000 1.656 246 D HN 0.487 nan 8.370 nan 0.000 0.511 247 I N -0.205 120.391 120.570 0.045 0.000 2.533 247 I HA 0.986 5.129 4.170 -0.046 0.000 0.290 247 I C -1.218 174.906 176.117 0.012 0.000 1.056 247 I CA -0.791 60.506 61.300 -0.006 0.000 1.057 247 I CB 1.946 39.955 38.000 0.015 0.000 1.240 247 I HN 0.422 nan 8.210 nan 0.000 0.423 248 A N 5.089 127.898 122.820 -0.018 0.000 2.539 248 A HA 0.835 5.128 4.320 -0.046 0.000 0.296 248 A C -1.349 176.193 177.584 -0.069 0.000 1.073 248 A CA -0.664 51.366 52.037 -0.011 0.000 0.700 248 A CB 2.113 21.117 19.000 0.006 0.000 1.296 248 A HN 0.579 nan 8.150 nan 0.000 0.405 249 V N 1.940 121.794 119.914 -0.100 0.000 2.409 249 V HA 0.523 4.615 4.120 -0.046 0.000 0.291 249 V C -0.526 175.305 176.094 -0.438 0.000 1.020 249 V CA -0.116 61.995 62.300 -0.315 0.000 0.848 249 V CB 1.007 32.620 31.823 -0.350 0.000 0.990 249 V HN 0.675 nan 8.190 nan 0.000 0.430 250 I N 3.576 123.833 120.570 -0.522 0.000 2.509 250 I HA 0.442 4.585 4.170 -0.046 0.000 0.293 250 I C -0.808 175.000 176.117 -0.515 0.000 1.020 250 I CA -0.374 60.747 61.300 -0.299 0.000 1.088 250 I CB 2.271 40.243 38.000 -0.047 0.000 1.267 250 I HN 0.535 nan 8.210 nan 0.000 0.430 251 W N 6.707 127.976 121.300 -0.052 0.000 2.394 251 W HA 0.338 4.972 4.660 -0.044 0.000 0.312 251 W C -2.566 173.783 176.519 -0.283 0.000 0.981 251 W CA -1.585 55.678 57.345 -0.137 0.000 1.519 251 W CB 1.121 30.534 29.460 -0.079 0.000 1.304 251 W HN 0.170 nan 8.180 nan 0.000 0.412 255 G N 3.077 111.821 108.800 -0.093 0.000 2.168 255 G HA2 -0.310 3.623 3.960 -0.046 0.000 0.257 255 G HA3 -0.310 3.623 3.960 -0.046 0.000 0.257 255 G C -0.302 174.543 174.900 -0.091 0.000 0.997 255 G CA 0.910 45.971 45.100 -0.064 0.000 0.708 255 G HN 0.481 nan 8.290 nan 0.000 0.520 256 R N -0.622 119.787 120.500 -0.151 0.000 2.837 256 R HA 0.767 5.080 4.340 -0.046 0.000 0.271 256 R C 0.373 176.596 176.300 -0.128 0.000 0.993 256 R CA -0.457 55.548 56.100 -0.158 0.000 0.931 256 R CB 1.398 31.545 30.300 -0.256 0.000 1.206 256 R HN 0.539 nan 8.270 nan 0.000 0.474 257 A N 2.706 125.465 122.820 -0.102 0.000 2.406 257 A HA 0.337 4.630 4.320 -0.046 0.000 0.243 257 A C -2.019 175.469 177.584 -0.160 0.000 1.082 257 A CA -1.030 50.959 52.037 -0.081 0.000 0.786 257 A CB -0.424 18.537 19.000 -0.065 0.000 1.029 257 A HN 0.407 nan 8.150 nan 0.000 0.495 258 P HA 0.312 nan 4.420 nan 0.000 0.270 258 P C -0.845 176.257 177.300 -0.329 0.000 1.223 258 P CA 0.209 63.053 63.100 -0.426 0.000 0.785 258 P CB 0.400 31.683 31.700 -0.695 0.000 0.923 259 L N 0.345 121.352 121.223 -0.360 0.000 2.333 259 L HA 0.615 4.928 4.340 -0.046 0.000 0.269 259 L C -0.240 176.483 176.870 -0.244 0.000 1.010 259 L CA -1.298 53.403 54.840 -0.232 0.000 0.818 259 L CB 2.025 43.993 42.059 -0.152 0.000 1.306 259 L HN 0.033 nan 8.230 nan 0.000 0.430 260 V N 2.824 122.640 119.914 -0.164 0.000 2.448 260 V HA 0.524 4.617 4.120 -0.046 0.000 0.295 260 V C -0.755 175.280 176.094 -0.099 0.000 1.025 260 V CA -0.488 61.728 62.300 -0.140 0.000 0.859 260 V CB 2.098 33.851 31.823 -0.115 0.000 0.988 260 V HN 0.453 nan 8.190 nan 0.000 0.431 261 L N 6.148 127.317 121.223 -0.091 0.000 2.438 261 L HA 0.783 5.096 4.340 -0.046 0.000 0.270 261 L C -0.959 175.845 176.870 -0.111 0.000 0.972 261 L CA -0.155 54.636 54.840 -0.082 0.000 0.831 261 L CB 2.157 44.186 42.059 -0.051 0.000 1.273 261 L HN 0.418 nan 8.230 nan 0.000 0.405 262 V N 3.128 122.944 119.914 -0.163 0.000 2.495 262 V HA 0.719 4.812 4.120 -0.046 0.000 0.298 262 V C -0.311 175.595 176.094 -0.313 0.000 1.031 262 V CA -0.234 61.893 62.300 -0.289 0.000 0.871 262 V CB 2.060 33.635 31.823 -0.413 0.000 0.988 262 V HN 0.864 nan 8.190 nan 0.000 0.432 263 T N 1.731 116.108 114.554 -0.295 0.000 2.906 263 T HA 0.676 4.999 4.350 -0.046 0.000 0.302 263 T C -1.241 173.417 174.700 -0.069 0.000 1.002 263 T CA -0.595 61.398 62.100 -0.179 0.000 0.988 263 T CB 0.781 69.606 68.868 -0.072 0.000 0.972 263 T HN 0.276 nan 8.240 nan 0.000 0.447 264 Y N 2.426 122.600 120.300 -0.210 0.000 2.429 264 Y HA 0.796 5.315 4.550 -0.052 0.000 0.342 264 Y C -0.742 175.105 175.900 -0.087 0.000 1.004 264 Y CA -2.401 55.542 58.100 -0.262 0.000 1.075 264 Y CB 1.962 39.988 38.460 -0.723 0.000 1.214 264 Y HN 0.818 nan 8.280 nan 0.000 0.455 265 F N 1.479 121.496 119.950 0.113 0.000 2.588 265 F HA 0.588 5.106 4.527 -0.016 0.000 0.314 265 F C -0.906 175.016 175.800 0.203 0.000 1.134 265 F CA -0.418 57.682 58.000 0.167 0.000 0.961 265 F CB 1.994 41.055 39.000 0.102 0.000 1.239 265 F HN 0.390 nan 8.300 nan 0.000 0.448 266 T N 4.779 119.076 114.554 -0.429 0.000 2.900 266 T HA 0.560 4.883 4.350 -0.046 0.000 0.303 266 T C -1.470 172.937 174.700 -0.489 0.000 1.142 266 T CA -0.355 61.558 62.100 -0.311 0.000 1.007 266 T CB 1.735 70.575 68.868 -0.047 0.000 1.156 266 T HN 0.745 nan 8.240 nan 0.000 0.490 267 Q N 2.354 122.009 119.800 -0.241 0.000 2.416 267 Q HA 0.424 4.737 4.340 -0.046 0.000 0.279 267 Q C -1.763 174.261 176.000 0.040 0.000 1.101 267 Q CA -2.249 53.467 55.803 -0.146 0.000 0.830 267 Q CB 2.103 30.790 28.738 -0.086 0.000 1.402 267 Q HN 0.353 nan 8.270 nan 0.000 0.445 268 P HA -0.100 nan 4.420 nan 0.000 0.225 268 P C -0.315 177.116 177.300 0.218 0.000 1.156 268 P CA 1.070 64.230 63.100 0.100 0.000 0.787 268 P CB 0.521 32.246 31.700 0.042 0.000 0.802 269 Q N -0.047 119.830 119.800 0.128 0.000 2.256 269 Q HA 0.145 4.458 4.340 -0.046 0.000 0.257 269 Q C 1.099 176.927 176.000 -0.288 0.000 0.936 269 Q CA -0.263 55.540 55.803 -0.000 0.000 0.903 269 Q CB 1.891 30.612 28.738 -0.029 0.000 1.263 269 Q HN 0.146 nan 8.270 nan 0.000 0.440 270 Q N 2.289 121.698 119.800 -0.653 0.000 2.135 270 Q HA -0.171 4.141 4.340 -0.046 0.000 0.204 270 Q C 0.210 175.872 176.000 -0.562 0.000 0.981 270 Q CA 1.450 56.532 55.803 -1.202 0.000 0.856 270 Q CB 0.375 28.627 28.738 -0.810 0.000 0.902 270 Q HN 0.481 nan 8.270 nan 0.000 0.425 271 N N 0.038 118.560 118.700 -0.297 0.000 2.295 271 N HA 0.191 4.903 4.740 -0.046 0.000 0.221 271 N C -0.813 174.635 175.510 -0.104 0.000 1.129 271 N CA 0.410 53.358 53.050 -0.169 0.000 0.836 271 N CB 0.515 38.932 38.487 -0.116 0.000 1.040 271 N HN 0.208 nan 8.380 nan 0.000 0.494 272 A N 0.731 123.490 122.820 -0.102 0.000 2.520 272 A HA 0.052 4.345 4.320 -0.046 0.000 0.235 272 A C 0.731 178.313 177.584 -0.004 0.000 1.065 272 A CA 0.021 52.041 52.037 -0.030 0.000 0.764 272 A CB 0.530 19.529 19.000 -0.002 0.000 1.002 272 A HN 0.123 nan 8.150 nan 0.000 0.502 273 E N 1.227 121.442 120.200 0.024 0.000 2.373 273 E HA 0.250 4.572 4.350 -0.046 0.000 0.263 273 E C 0.627 177.267 176.600 0.067 0.000 1.073 273 E CA 0.227 56.647 56.400 0.032 0.000 0.894 273 E CB 0.776 30.495 29.700 0.032 0.000 1.008 273 E HN 0.735 nan 8.360 nan 0.000 0.420 274 S N 2.175 117.908 115.700 0.055 0.000 2.568 274 S HA 0.200 4.643 4.470 -0.046 0.000 0.282 274 S C 0.339 174.993 174.600 0.089 0.000 1.338 274 S CA -0.502 57.744 58.200 0.078 0.000 1.045 274 S CB 0.788 64.013 63.200 0.042 0.000 0.873 274 S HN 0.331 nan 8.310 nan 0.000 0.516 275 R N 1.833 122.406 120.500 0.122 0.000 2.738 275 R HA 0.265 4.578 4.340 -0.046 0.000 0.280 275 R C 0.731 177.013 176.300 -0.031 0.000 1.456 275 R CA -0.234 55.891 56.100 0.042 0.000 1.612 275 R CB 0.058 30.385 30.300 0.044 0.000 1.286 275 R HN 0.760 nan 8.270 nan 0.000 0.660 276 R N 0.716 121.210 120.500 -0.009 0.000 2.152 276 R HA -0.138 4.175 4.340 -0.046 0.000 0.232 276 R C 1.397 177.657 176.300 -0.066 0.000 1.117 276 R CA 1.826 57.912 56.100 -0.023 0.000 0.981 276 R CB 0.127 30.423 30.300 -0.006 0.000 0.870 276 R HN 0.447 nan 8.270 nan 0.000 0.451 277 D N 0.305 120.659 120.400 -0.078 0.000 2.178 277 D HA -0.123 4.490 4.640 -0.046 0.000 0.201 277 D C 1.672 177.883 176.300 -0.148 0.000 0.980 277 D CA 0.973 54.916 54.000 -0.095 0.000 0.842 277 D CB -0.195 40.557 40.800 -0.078 0.000 0.948 277 D HN 0.085 nan 8.370 nan 0.000 0.472 278 V N 1.209 120.983 119.914 -0.235 0.000 2.427 278 V HA -0.186 3.907 4.120 -0.046 0.000 0.248 278 V C 2.775 178.710 176.094 -0.266 0.000 1.051 278 V CA 0.945 63.031 62.300 -0.356 0.000 1.048 278 V CB -0.436 30.915 31.823 -0.787 0.000 0.666 278 V HN 0.220 nan 8.190 nan 0.000 0.456 279 L N 0.129 121.238 121.223 -0.190 0.000 2.056 279 L HA -0.099 4.214 4.340 -0.046 0.000 0.207 279 L C 2.791 179.606 176.870 -0.092 0.000 1.078 279 L CA 1.500 56.276 54.840 -0.107 0.000 0.749 279 L CB -0.976 41.056 42.059 -0.044 0.000 0.901 279 L HN 0.347 nan 8.230 nan 0.000 0.433 280 A N -0.132 122.635 122.820 -0.089 0.000 1.908 280 A HA -0.208 4.084 4.320 -0.046 0.000 0.218 280 A C 2.540 180.067 177.584 -0.095 0.000 1.181 280 A CA 2.216 54.205 52.037 -0.081 0.000 0.627 280 A CB -0.666 18.289 19.000 -0.074 0.000 0.818 280 A HN 0.372 nan 8.150 nan 0.000 0.445 281 S N -0.288 115.346 115.700 -0.111 0.000 2.368 281 S HA -0.047 4.396 4.470 -0.046 0.000 0.225 281 S C 2.292 176.825 174.600 -0.110 0.000 1.030 281 S CA 1.202 59.335 58.200 -0.112 0.000 0.999 281 S CB -0.454 62.671 63.200 -0.125 0.000 0.844 281 S HN 0.806 nan 8.310 nan 0.000 0.459 282 A N 1.534 124.283 122.820 -0.118 0.000 1.902 282 A HA 0.128 4.421 4.320 -0.046 0.000 0.217 282 A C 2.359 179.894 177.584 -0.081 0.000 1.181 282 A CA 1.668 53.641 52.037 -0.107 0.000 0.623 282 A CB -1.083 17.854 19.000 -0.105 0.000 0.818 282 A HN 0.513 nan 8.150 nan 0.000 0.443 283 A N -0.444 122.332 122.820 -0.074 0.000 1.933 283 A HA -0.166 4.127 4.320 -0.046 0.000 0.218 283 A C 2.251 179.792 177.584 -0.071 0.000 1.175 283 A CA 1.726 53.729 52.037 -0.056 0.000 0.628 283 A CB -0.478 18.492 19.000 -0.050 0.000 0.814 283 A HN 0.544 nan 8.150 nan 0.000 0.444 284 R N -0.441 120.003 120.500 -0.093 0.000 2.092 284 R HA -0.043 4.270 4.340 -0.046 0.000 0.231 284 R C 1.907 178.157 176.300 -0.084 0.000 1.119 284 R CA 1.510 57.544 56.100 -0.110 0.000 0.970 284 R CB -0.357 29.877 30.300 -0.111 0.000 0.864 284 R HN 0.559 nan 8.270 nan 0.000 0.440 285 I N 0.636 121.162 120.570 -0.073 0.000 2.226 285 I HA -0.298 3.845 4.170 -0.046 0.000 0.245 285 I C 2.072 178.168 176.117 -0.035 0.000 1.100 285 I CA 0.873 62.138 61.300 -0.059 0.000 1.374 285 I CB -0.158 37.799 38.000 -0.073 0.000 1.057 285 I HN 0.215 nan 8.210 nan 0.000 0.413 286 I N 0.896 121.449 120.570 -0.028 0.000 2.226 286 I HA -0.266 3.876 4.170 -0.046 0.000 0.245 286 I C 2.816 178.960 176.117 0.045 0.000 1.100 286 I CA 1.734 63.038 61.300 0.006 0.000 1.374 286 I CB -1.389 36.616 38.000 0.008 0.000 1.057 286 I HN 0.192 nan 8.210 nan 0.000 0.413 287 A N 0.507 123.347 122.820 0.033 0.000 1.898 287 A HA -0.183 4.110 4.320 -0.046 0.000 0.216 287 A C 2.150 179.772 177.584 0.064 0.000 1.181 287 A CA 1.324 53.408 52.037 0.078 0.000 0.620 287 A CB -0.575 18.316 19.000 -0.182 0.000 0.819 287 A HN 0.491 nan 8.150 nan 0.000 0.442 288 E N -0.688 119.507 120.200 -0.008 0.000 2.274 288 E HA -0.068 4.255 4.350 -0.046 0.000 0.194 288 E C 1.753 178.367 176.600 0.023 0.000 0.996 288 E CA 0.576 56.975 56.400 -0.002 0.000 0.840 288 E CB -0.215 29.467 29.700 -0.031 0.000 0.772 288 E HN 0.612 nan 8.360 nan 0.000 0.491 289 G N 0.732 109.549 108.800 0.028 0.000 2.985 289 G HA2 0.071 4.004 3.960 -0.046 0.000 0.209 289 G HA3 0.071 4.004 3.960 -0.046 0.000 0.209 289 G C 0.807 175.733 174.900 0.044 0.000 1.165 289 G CA -0.204 44.913 45.100 0.028 0.000 0.776 289 G HN -0.017 nan 8.290 nan 0.000 0.541 290 L N 0.000 121.268 121.223 0.074 0.000 2.949 290 L HA 0.000 4.313 4.340 -0.046 0.000 0.249 290 L CA 0.000 54.887 54.840 0.079 0.000 0.813 290 L CB 0.000 42.141 42.059 0.137 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502