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 3kjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAVAGKGG VGKTTVAAGL IKIMASDYDK IYAVDGDPDS CLGQTLGLSI DATA SEQUENCE EEAYAITPLI EMKDEIREKT GDGGLLILNP KVDGDLDKYG RYIDDKIFLI DATA SEQUENCE RMGEIKKGGS QCYCRENSFL GSVVSALFLD KKEAVVMDMG AGIEHLTRGT DATA SEQUENCE AKAVDMMIAV IEPNLNSIKT GLNIEKLAGD LGIKKVRYVI NKVRNIKEEK DATA SEQUENCE LIKKHLPEDK ILGIIPYNEL FIELSLKGEE IWQSTNPAFV NLHDIYQKLR DATA SEQUENCE LEVG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 K N 5.958 126.397 120.400 0.066 0.000 2.394 2 K HA 0.672 4.992 4.320 -0.001 0.000 0.260 2 K C -1.453 175.245 176.600 0.162 0.000 0.967 2 K CA -0.427 55.942 56.287 0.137 0.000 0.855 2 K CB 1.792 34.472 32.500 0.300 0.000 1.101 2 K HN 0.703 nan 8.250 nan 0.000 0.433 3 L N 1.391 122.697 121.223 0.139 0.000 2.354 3 L HA 0.720 5.059 4.340 -0.001 0.000 0.269 3 L C -0.304 176.649 176.870 0.138 0.000 1.005 3 L CA -1.165 53.735 54.840 0.099 0.000 0.819 3 L CB 2.122 44.200 42.059 0.032 0.000 1.311 3 L HN 0.609 nan 8.230 nan 0.000 0.423 4 A N 2.473 125.337 122.820 0.073 0.000 2.355 4 A HA 0.813 5.133 4.320 -0.001 0.000 0.317 4 A C -1.042 176.548 177.584 0.011 0.000 1.094 4 A CA -0.495 51.576 52.037 0.056 0.000 0.764 4 A CB 1.780 20.775 19.000 -0.008 0.000 1.230 4 A HN 0.373 nan 8.150 nan 0.000 0.448 5 V N 1.691 121.613 119.914 0.014 0.000 2.443 5 V HA 0.705 4.824 4.120 -0.001 0.000 0.293 5 V C 0.282 176.374 176.094 -0.003 0.000 1.021 5 V CA -0.136 62.160 62.300 -0.006 0.000 0.848 5 V CB 1.024 32.845 31.823 -0.003 0.000 0.998 5 V HN 1.288 nan 8.190 nan 0.000 0.424 6 A N 3.409 126.215 122.820 -0.023 0.000 2.384 6 A HA 1.075 5.395 4.320 -0.001 0.000 0.312 6 A C 0.040 177.613 177.584 -0.018 0.000 1.113 6 A CA -0.242 51.785 52.037 -0.017 0.000 0.779 6 A CB 2.150 21.131 19.000 -0.031 0.000 1.307 6 A HN 1.566 nan 8.150 nan 0.000 0.436 7 G N 0.299 109.096 108.800 -0.005 0.000 2.429 7 G HA2 0.437 4.396 3.960 -0.001 0.000 0.300 7 G HA3 0.437 4.396 3.960 -0.001 0.000 0.300 7 G C -0.939 173.965 174.900 0.007 0.000 1.598 7 G CA -0.676 44.425 45.100 0.002 0.000 0.863 7 G HN 0.878 nan 8.290 nan 0.000 0.614 8 K N 0.470 120.875 120.400 0.010 0.000 2.440 8 K HA 0.461 4.781 4.320 -0.001 0.000 0.270 8 K C 1.152 177.760 176.600 0.012 0.000 0.980 8 K CA 0.508 56.800 56.287 0.009 0.000 0.953 8 K CB 0.324 32.830 32.500 0.010 0.000 0.925 8 K HN 0.874 nan 8.250 nan 0.000 0.497 9 G N 0.871 109.678 108.800 0.013 0.000 2.353 9 G HA2 0.349 4.308 3.960 -0.001 0.000 0.239 9 G HA3 0.349 4.308 3.960 -0.001 0.000 0.239 9 G C 0.809 175.719 174.900 0.016 0.000 1.295 9 G CA 0.061 45.170 45.100 0.015 0.000 0.884 9 G HN 1.003 nan 8.290 nan 0.000 0.537 10 G N 0.508 109.318 108.800 0.017 0.000 2.234 10 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.235 10 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.235 10 G C 1.288 176.199 174.900 0.018 0.000 0.997 10 G CA 0.657 45.768 45.100 0.019 0.000 0.623 10 G HN 1.348 nan 8.290 nan 0.000 0.514 11 V N 0.935 120.858 119.914 0.016 0.000 2.970 11 V HA 0.395 4.514 4.120 -0.001 0.000 0.260 11 V C 2.134 178.227 176.094 -0.001 0.000 1.100 11 V CA 3.102 65.412 62.300 0.016 0.000 1.122 11 V CB -0.215 31.620 31.823 0.020 0.000 0.721 11 V HN 2.238 nan 8.190 nan 0.000 0.483 12 G N -0.085 108.708 108.800 -0.013 0.000 2.134 12 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.209 12 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.209 12 G C 1.055 175.945 174.900 -0.017 0.000 0.993 12 G CA 0.517 45.590 45.100 -0.044 0.000 0.669 12 G HN 0.394 nan 8.290 nan 0.000 0.519 13 K N 0.539 120.940 120.400 0.002 0.000 2.044 13 K HA -0.139 4.180 4.320 -0.001 0.000 0.210 13 K C 2.191 178.805 176.600 0.023 0.000 1.049 13 K CA 2.465 58.759 56.287 0.011 0.000 0.927 13 K CB -0.738 31.770 32.500 0.012 0.000 0.713 13 K HN 0.381 nan 8.250 nan 0.000 0.443 14 T N 0.604 115.176 114.554 0.030 0.000 2.821 14 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 14 T C 1.829 176.580 174.700 0.085 0.000 1.046 14 T CA 1.862 63.991 62.100 0.048 0.000 1.139 14 T CB -0.320 68.576 68.868 0.047 0.000 0.871 14 T HN 0.380 nan 8.240 nan 0.000 0.454 15 T N 1.753 116.359 114.554 0.087 0.000 2.777 15 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 15 T C 2.174 177.065 174.700 0.319 0.000 1.040 15 T CA 0.796 63.014 62.100 0.196 0.000 1.141 15 T CB -0.416 68.452 68.868 0.001 0.000 0.868 15 T HN 0.149 nan 8.240 nan 0.000 0.444 16 V N 1.663 121.658 119.914 0.135 0.000 2.307 16 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 16 V C 2.886 178.954 176.094 -0.044 0.000 1.045 16 V CA 1.650 63.977 62.300 0.045 0.000 1.024 16 V CB -1.205 30.621 31.823 0.004 0.000 0.651 16 V HN 0.510 nan 8.190 nan 0.000 0.449 17 A N 0.151 122.967 122.820 -0.007 0.000 1.883 17 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 17 A C 2.435 179.990 177.584 -0.049 0.000 1.186 17 A CA 2.333 54.351 52.037 -0.032 0.000 0.624 17 A CB -0.886 18.115 19.000 0.001 0.000 0.822 17 A HN 0.587 nan 8.150 nan 0.000 0.444 18 A N -0.597 122.240 122.820 0.028 0.000 1.902 18 A HA 0.103 4.423 4.320 -0.001 0.000 0.217 18 A C 2.424 179.950 177.584 -0.096 0.000 1.181 18 A CA 2.007 54.080 52.037 0.059 0.000 0.623 18 A CB -1.400 17.735 19.000 0.225 0.000 0.818 18 A HN 0.762 nan 8.150 nan 0.000 0.443 19 G N -0.194 108.384 108.800 -0.369 0.000 2.418 19 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.217 19 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.217 19 G C 1.552 176.039 174.900 -0.689 0.000 1.158 19 G CA 1.034 45.455 45.100 -1.132 0.000 0.771 19 G HN 0.437 nan 8.290 nan 0.000 0.545 20 L N 0.097 121.032 121.223 -0.480 0.000 2.083 20 L HA -0.002 4.337 4.340 -0.001 0.000 0.209 20 L C 2.850 179.504 176.870 -0.360 0.000 1.083 20 L CA 0.585 55.174 54.840 -0.419 0.000 0.752 20 L CB -0.347 41.556 42.059 -0.259 0.000 0.899 20 L HN 0.207 nan 8.230 nan 0.000 0.433 21 I N -0.555 119.871 120.570 -0.239 0.000 2.179 21 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 21 I C 2.633 178.662 176.117 -0.146 0.000 1.088 21 I CA 1.099 62.300 61.300 -0.165 0.000 1.357 21 I CB -0.363 37.582 38.000 -0.092 0.000 1.051 21 I HN 0.194 nan 8.210 nan 0.000 0.409 22 K N 0.896 121.217 120.400 -0.132 0.000 2.032 22 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 22 K C 2.044 178.601 176.600 -0.072 0.000 1.048 22 K CA 1.638 57.896 56.287 -0.048 0.000 0.927 22 K CB -0.492 32.029 32.500 0.034 0.000 0.712 22 K HN 0.381 nan 8.250 nan 0.000 0.441 23 I N 1.591 122.028 120.570 -0.221 0.000 2.315 23 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 23 I C 2.328 178.261 176.117 -0.307 0.000 1.117 23 I CA 0.983 62.126 61.300 -0.262 0.000 1.404 23 I CB -0.277 37.409 38.000 -0.523 0.000 1.071 23 I HN 0.186 nan 8.210 nan 0.000 0.419 24 M N -0.242 119.114 119.600 -0.406 0.000 2.618 24 M HA 0.250 4.729 4.480 -0.001 0.000 0.240 24 M C 1.866 178.247 176.300 0.136 0.000 1.123 24 M CA 0.772 56.007 55.300 -0.109 0.000 1.060 24 M CB -0.402 32.125 32.600 -0.121 0.000 1.535 24 M HN 0.043 nan 8.290 nan 0.000 0.507 25 A N 1.371 124.211 122.820 0.034 0.000 2.248 25 A HA -0.025 4.294 4.320 -0.001 0.000 0.210 25 A C 2.190 179.848 177.584 0.123 0.000 1.174 25 A CA 1.413 53.497 52.037 0.078 0.000 0.750 25 A CB -0.601 18.421 19.000 0.035 0.000 0.780 25 A HN 0.735 nan 8.150 nan 0.000 0.478 26 S N -2.044 113.740 115.700 0.139 0.000 2.559 26 S HA 0.095 4.564 4.470 -0.001 0.000 0.226 26 S C 0.423 175.083 174.600 0.101 0.000 1.000 26 S CA 0.238 58.505 58.200 0.112 0.000 0.948 26 S CB 0.117 63.377 63.200 0.101 0.000 0.870 26 S HN 0.406 nan 8.310 nan 0.000 0.497 27 D N 0.271 120.759 120.400 0.148 0.000 2.398 27 D HA 0.260 4.899 4.640 -0.001 0.000 0.210 27 D C -0.884 175.142 176.300 -0.455 0.000 1.094 27 D CA 0.285 54.228 54.000 -0.096 0.000 0.839 27 D CB 0.443 41.210 40.800 -0.054 0.000 0.963 27 D HN 0.425 nan 8.370 nan 0.000 0.506 28 Y N 0.360 120.689 120.300 0.049 0.000 2.553 28 Y HA 0.150 4.699 4.550 -0.001 0.000 0.347 28 Y C 0.741 176.656 175.900 0.026 0.000 1.019 28 Y CA -1.348 56.773 58.100 0.035 0.000 1.032 28 Y CB 1.156 39.635 38.460 0.032 0.000 1.284 28 Y HN -0.309 nan 8.280 nan 0.000 0.466 29 D N -0.292 120.206 120.400 0.163 0.000 2.340 29 D HA 0.099 4.738 4.640 -0.001 0.000 0.220 29 D C -0.085 176.275 176.300 0.101 0.000 1.039 29 D CA 0.366 54.426 54.000 0.101 0.000 0.866 29 D CB 0.713 41.552 40.800 0.066 0.000 0.913 29 D HN 0.443 nan 8.370 nan 0.000 0.523 30 K N -0.211 120.253 120.400 0.108 0.000 2.610 30 K HA 0.453 4.773 4.320 -0.001 0.000 0.267 30 K C -2.095 174.475 176.600 -0.050 0.000 0.943 30 K CA -0.628 55.671 56.287 0.021 0.000 0.862 30 K CB 1.429 33.913 32.500 -0.028 0.000 1.376 30 K HN -0.070 nan 8.250 nan 0.000 0.412 31 I N 3.491 123.974 120.570 -0.146 0.000 2.569 31 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 31 I C -1.238 174.737 176.117 -0.236 0.000 1.088 31 I CA -0.919 60.279 61.300 -0.170 0.000 1.047 31 I CB 1.724 39.644 38.000 -0.133 0.000 1.237 31 I HN 0.553 nan 8.210 nan 0.000 0.421 32 Y N 4.509 124.744 120.300 -0.109 0.000 2.504 32 Y HA 0.451 5.000 4.550 -0.001 0.000 0.351 32 Y C 0.759 176.605 175.900 -0.089 0.000 0.988 32 Y CA -0.352 57.696 58.100 -0.087 0.000 1.239 32 Y CB 1.121 39.481 38.460 -0.167 0.000 1.128 32 Y HN 0.588 nan 8.280 nan 0.000 0.525 33 A N 4.251 127.105 122.820 0.056 0.000 2.302 33 A HA 0.599 4.918 4.320 -0.001 0.000 0.295 33 A C -0.763 176.844 177.584 0.039 0.000 1.235 33 A CA -0.512 51.534 52.037 0.015 0.000 0.876 33 A CB 0.003 18.994 19.000 -0.015 0.000 1.133 33 A HN 0.504 nan 8.150 nan 0.000 0.533 34 V N 3.797 123.719 119.914 0.014 0.000 2.350 34 V HA 0.203 4.322 4.120 -0.001 0.000 0.285 34 V C -0.398 175.691 176.094 -0.009 0.000 1.014 34 V CA -0.683 61.615 62.300 -0.003 0.000 0.831 34 V CB 1.558 33.353 31.823 -0.046 0.000 1.000 34 V HN 0.893 nan 8.190 nan 0.000 0.433 35 D N 4.312 124.706 120.400 -0.010 0.000 2.422 35 D HA 0.244 4.883 4.640 -0.001 0.000 0.227 35 D C 0.983 177.275 176.300 -0.013 0.000 1.190 35 D CA 0.013 54.014 54.000 0.001 0.000 0.905 35 D CB 1.434 42.240 40.800 0.010 0.000 1.034 35 D HN 0.669 nan 8.370 nan 0.000 0.507 36 G N 2.775 111.575 108.800 0.001 0.000 3.448 36 G HA2 0.043 4.002 3.960 -0.001 0.000 0.261 36 G HA3 0.043 4.002 3.960 -0.001 0.000 0.261 36 G C 0.067 175.064 174.900 0.163 0.000 1.173 36 G CA -0.353 44.755 45.100 0.013 0.000 0.835 36 G HN 0.405 nan 8.290 nan 0.000 0.534 37 D N -0.415 120.044 120.400 0.097 0.000 2.476 37 D HA 0.335 4.975 4.640 -0.001 0.000 0.251 37 D C -1.917 174.422 176.300 0.066 0.000 1.291 37 D CA -1.899 52.153 54.000 0.087 0.000 0.939 37 D CB 2.322 43.161 40.800 0.065 0.000 1.221 37 D HN -0.119 nan 8.370 nan 0.000 0.567 38 P HA -0.065 nan 4.420 nan 0.000 0.216 38 P C 0.659 177.988 177.300 0.048 0.000 1.150 38 P CA 0.760 63.894 63.100 0.056 0.000 0.837 38 P CB 0.372 32.105 31.700 0.056 0.000 0.786 39 D N -1.139 119.287 120.400 0.043 0.000 2.263 39 D HA -0.022 4.617 4.640 -0.001 0.000 0.208 39 D C 0.467 176.789 176.300 0.037 0.000 0.971 39 D CA 1.233 55.255 54.000 0.037 0.000 0.867 39 D CB -0.099 40.719 40.800 0.031 0.000 0.929 39 D HN 0.161 nan 8.370 nan 0.000 0.492 40 S N -1.036 114.688 115.700 0.040 0.000 2.570 40 S HA 0.333 4.802 4.470 -0.001 0.000 0.286 40 S C -0.917 173.709 174.600 0.043 0.000 1.099 40 S CA -0.788 57.436 58.200 0.039 0.000 0.913 40 S CB 2.783 66.005 63.200 0.036 0.000 1.085 40 S HN 0.203 nan 8.310 nan 0.000 0.480 41 C N 4.555 123.881 119.300 0.044 0.000 2.203 41 C HA 0.419 4.878 4.460 -0.001 0.000 0.325 41 C C 1.832 176.848 174.990 0.044 0.000 1.156 41 C CA -0.556 58.488 59.018 0.044 0.000 1.597 41 C CB -1.959 25.810 27.740 0.048 0.000 2.148 41 C HN 1.016 nan 8.230 nan 0.000 0.472 42 L N 4.677 125.924 121.223 0.040 0.000 2.127 42 L HA 0.012 4.352 4.340 -0.001 0.000 0.211 42 L C 2.284 179.177 176.870 0.039 0.000 1.089 42 L CA 2.162 57.027 54.840 0.041 0.000 0.757 42 L CB -0.417 41.660 42.059 0.029 0.000 0.899 42 L HN 0.995 nan 8.230 nan 0.000 0.434 43 G N -1.034 107.782 108.800 0.028 0.000 2.453 43 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.215 43 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.215 43 G C 1.363 176.284 174.900 0.034 0.000 1.201 43 G CA 0.556 45.668 45.100 0.021 0.000 0.784 43 G HN 0.391 nan 8.290 nan 0.000 0.545 44 Q N -0.419 119.405 119.800 0.040 0.000 2.096 44 Q HA -0.099 4.241 4.340 -0.001 0.000 0.204 44 Q C 2.876 178.908 176.000 0.053 0.000 0.982 44 Q CA 1.830 57.659 55.803 0.042 0.000 0.850 44 Q CB -0.320 28.442 28.738 0.040 0.000 0.901 44 Q HN 0.435 nan 8.270 nan 0.000 0.422 45 T N 0.872 115.464 114.554 0.064 0.000 2.849 45 T HA -0.117 4.232 4.350 -0.001 0.000 0.270 45 T C 1.325 176.099 174.700 0.123 0.000 1.066 45 T CA 0.692 62.848 62.100 0.092 0.000 1.130 45 T CB -0.026 68.905 68.868 0.105 0.000 0.864 45 T HN 0.053 nan 8.240 nan 0.000 0.481 46 L N -0.007 121.273 121.223 0.096 0.000 2.558 46 L HA 0.347 4.686 4.340 -0.001 0.000 0.225 46 L C 1.937 178.856 176.870 0.083 0.000 1.128 46 L CA 1.026 55.925 54.840 0.099 0.000 0.868 46 L CB -0.595 41.498 42.059 0.058 0.000 1.006 46 L HN 0.494 nan 8.230 nan 0.000 0.454 47 G N -1.767 107.072 108.800 0.065 0.000 2.260 47 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.179 47 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.179 47 G C 0.310 175.230 174.900 0.033 0.000 1.002 47 G CA -0.156 44.973 45.100 0.049 0.000 0.677 47 G HN 0.170 nan 8.290 nan 0.000 0.486 48 L N 2.302 123.543 121.223 0.030 0.000 2.436 48 L HA 0.551 4.890 4.340 -0.001 0.000 0.265 48 L C 1.480 178.366 176.870 0.026 0.000 1.168 48 L CA 0.015 54.869 54.840 0.023 0.000 0.815 48 L CB 1.183 43.252 42.059 0.017 0.000 1.109 48 L HN 0.423 nan 8.230 nan 0.000 0.462 49 S N 1.358 117.072 115.700 0.024 0.000 2.632 49 S HA 0.187 4.656 4.470 -0.001 0.000 0.267 49 S C 1.057 175.677 174.600 0.033 0.000 1.276 49 S CA -0.715 57.499 58.200 0.023 0.000 0.998 49 S CB 1.128 64.339 63.200 0.018 0.000 0.953 49 S HN 0.698 nan 8.310 nan 0.000 0.547 50 I N 0.317 120.904 120.570 0.029 0.000 2.530 50 I HA -0.190 3.979 4.170 -0.001 0.000 0.257 50 I C 1.728 177.880 176.117 0.059 0.000 1.179 50 I CA 1.616 62.940 61.300 0.039 0.000 1.440 50 I CB -0.139 37.868 38.000 0.013 0.000 1.087 50 I HN 0.753 nan 8.210 nan 0.000 0.440 51 E N 0.704 120.932 120.200 0.047 0.000 2.086 51 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 51 E C 1.978 178.635 176.600 0.095 0.000 0.975 51 E CA 1.009 57.448 56.400 0.066 0.000 0.813 51 E CB -0.071 29.650 29.700 0.035 0.000 0.768 51 E HN 0.501 nan 8.360 nan 0.000 0.457 52 E N 0.566 120.802 120.200 0.060 0.000 2.153 52 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 52 E C 1.901 178.529 176.600 0.046 0.000 0.988 52 E CA 0.990 57.417 56.400 0.045 0.000 0.811 52 E CB -0.091 29.624 29.700 0.024 0.000 0.746 52 E HN 0.253 nan 8.360 nan 0.000 0.466 53 A N 0.587 123.445 122.820 0.063 0.000 1.874 53 A HA -0.165 4.154 4.320 -0.001 0.000 0.214 53 A C 2.009 179.642 177.584 0.081 0.000 1.189 53 A CA 1.004 53.075 52.037 0.056 0.000 0.615 53 A CB -0.719 18.318 19.000 0.062 0.000 0.830 53 A HN 0.366 nan 8.150 nan 0.000 0.443 54 Y N 0.925 121.228 120.300 0.004 0.000 2.207 54 Y HA -0.146 4.404 4.550 -0.001 0.000 0.287 54 Y C 2.566 178.472 175.900 0.010 0.000 1.156 54 Y CA 1.215 59.320 58.100 0.009 0.000 1.182 54 Y CB -0.421 38.045 38.460 0.010 0.000 0.979 54 Y HN 0.305 nan 8.280 nan 0.000 0.521 55 A N 0.430 123.301 122.820 0.086 0.000 2.024 55 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 55 A C 1.300 178.849 177.584 -0.059 0.000 1.164 55 A CA 1.094 53.138 52.037 0.011 0.000 0.643 55 A CB -1.160 17.875 19.000 0.058 0.000 0.806 55 A HN 0.421 nan 8.150 nan 0.000 0.451 56 I N 2.414 122.949 120.570 -0.058 0.000 2.278 56 I HA 0.018 4.188 4.170 -0.001 0.000 0.300 56 I C -0.105 175.963 176.117 -0.081 0.000 1.174 56 I CA -0.370 60.893 61.300 -0.061 0.000 1.347 56 I CB -0.444 37.517 38.000 -0.065 0.000 1.473 56 I HN -0.004 nan 8.210 nan 0.000 0.595 57 T N 7.162 121.666 114.554 -0.083 0.000 2.891 57 T HA 0.027 4.377 4.350 -0.001 0.000 0.296 57 T C -2.164 172.518 174.700 -0.030 0.000 1.025 57 T CA -0.462 61.583 62.100 -0.091 0.000 1.149 57 T CB -0.139 68.699 68.868 -0.051 0.000 1.007 57 T HN 0.302 nan 8.240 nan 0.000 0.528 58 P HA 0.189 nan 4.420 nan 0.000 0.276 58 P C 0.849 178.173 177.300 0.039 0.000 1.235 58 P CA -0.598 62.501 63.100 -0.003 0.000 0.772 58 P CB 0.533 32.225 31.700 -0.014 0.000 0.871 59 L N 3.914 125.171 121.223 0.058 0.000 2.054 59 L HA -0.237 4.103 4.340 -0.001 0.000 0.220 59 L C 2.032 179.025 176.870 0.205 0.000 1.081 59 L CA 1.883 56.806 54.840 0.140 0.000 0.780 59 L CB -1.292 40.752 42.059 -0.025 0.000 0.893 59 L HN 0.433 nan 8.230 nan 0.000 0.438 60 I N -0.710 119.929 120.570 0.115 0.000 2.700 60 I HA -0.235 3.934 4.170 -0.001 0.000 0.261 60 I C 2.019 178.162 176.117 0.043 0.000 1.219 60 I CA 1.390 62.748 61.300 0.096 0.000 1.463 60 I CB -0.281 37.761 38.000 0.070 0.000 1.092 60 I HN 0.367 nan 8.210 nan 0.000 0.452 61 E N -0.580 119.635 120.200 0.024 0.000 2.481 61 E HA 0.136 4.486 4.350 -0.001 0.000 0.198 61 E C 0.638 177.220 176.600 -0.030 0.000 1.027 61 E CA -0.076 56.319 56.400 -0.009 0.000 0.900 61 E CB 0.095 29.781 29.700 -0.022 0.000 0.993 61 E HN 0.469 nan 8.360 nan 0.000 0.482 62 M N 1.906 121.482 119.600 -0.041 0.000 3.742 62 M HA 0.096 4.576 4.480 -0.001 0.000 0.197 62 M C 0.718 176.915 176.300 -0.173 0.000 1.417 62 M CA -0.008 55.242 55.300 -0.083 0.000 1.653 62 M CB -0.301 32.257 32.600 -0.070 0.000 1.079 62 M HN -0.112 nan 8.290 nan 0.000 0.558 63 K N -0.776 119.555 120.400 -0.114 0.000 2.293 63 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 63 K C 0.700 177.221 176.600 -0.131 0.000 1.045 63 K CA 1.632 57.849 56.287 -0.117 0.000 0.933 63 K CB -0.406 32.055 32.500 -0.064 0.000 0.736 63 K HN 0.304 nan 8.250 nan 0.000 0.463 64 D N 0.668 120.999 120.400 -0.115 0.000 2.149 64 D HA -0.054 4.586 4.640 -0.001 0.000 0.206 64 D C 1.774 177.992 176.300 -0.137 0.000 0.967 64 D CA 0.698 54.640 54.000 -0.097 0.000 0.848 64 D CB -0.116 40.653 40.800 -0.053 0.000 0.998 64 D HN 0.249 nan 8.370 nan 0.000 0.474 65 E N 0.424 120.517 120.200 -0.177 0.000 2.268 65 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 65 E C 2.214 178.548 176.600 -0.444 0.000 0.995 65 E CA 0.227 56.496 56.400 -0.218 0.000 0.836 65 E CB 0.088 29.704 29.700 -0.139 0.000 0.763 65 E HN 0.357 nan 8.360 nan 0.000 0.491 66 I N 0.164 120.394 120.570 -0.568 0.000 2.286 66 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 66 I C 2.779 178.732 176.117 -0.273 0.000 1.104 66 I CA 0.711 61.654 61.300 -0.594 0.000 1.397 66 I CB -0.198 37.520 38.000 -0.470 0.000 1.072 66 I HN -0.007 nan 8.210 nan 0.000 0.417 67 R N 1.046 121.432 120.500 -0.191 0.000 2.081 67 R HA -0.227 4.113 4.340 -0.001 0.000 0.235 67 R C 2.243 178.490 176.300 -0.089 0.000 1.131 67 R CA 1.796 57.828 56.100 -0.114 0.000 0.960 67 R CB -0.161 30.088 30.300 -0.086 0.000 0.856 67 R HN 0.351 nan 8.270 nan 0.000 0.436 68 E N -0.013 120.133 120.200 -0.091 0.000 2.150 68 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 68 E C 1.313 177.894 176.600 -0.031 0.000 0.985 68 E CA 0.858 57.227 56.400 -0.050 0.000 0.814 68 E CB 0.281 29.960 29.700 -0.035 0.000 0.752 68 E HN 0.112 nan 8.360 nan 0.000 0.466 69 K N -0.064 120.308 120.400 -0.047 0.000 2.305 69 K HA -0.013 4.306 4.320 -0.001 0.000 0.199 69 K C 1.687 178.296 176.600 0.015 0.000 1.047 69 K CA 1.286 57.582 56.287 0.015 0.000 0.976 69 K CB 0.307 32.855 32.500 0.080 0.000 0.765 69 K HN 0.212 nan 8.250 nan 0.000 0.474 70 T N -1.771 112.770 114.554 -0.021 0.000 3.243 70 T HA 0.393 4.742 4.350 -0.001 0.000 0.264 70 T C 0.602 175.283 174.700 -0.031 0.000 1.000 70 T CA 0.017 62.106 62.100 -0.019 0.000 0.901 70 T CB 0.045 68.894 68.868 -0.033 0.000 1.083 70 T HN 0.267 nan 8.240 nan 0.000 0.559 71 G N 1.886 110.671 108.800 -0.025 0.000 2.757 71 G HA2 0.098 4.057 3.960 -0.001 0.000 0.686 71 G HA3 0.098 4.057 3.960 -0.001 0.000 0.686 71 G C -0.948 173.932 174.900 -0.033 0.000 1.452 71 G CA -0.393 44.692 45.100 -0.024 0.000 0.922 71 G HN 1.037 nan 8.290 nan 0.000 0.588 72 D N -0.056 120.328 120.400 -0.027 0.000 2.819 72 D HA 0.716 5.355 4.640 -0.001 0.000 0.232 72 D C 1.261 177.549 176.300 -0.021 0.000 1.160 72 D CA 0.502 54.484 54.000 -0.029 0.000 0.858 72 D CB 1.215 41.997 40.800 -0.030 0.000 1.610 72 D HN 1.958 nan 8.370 nan 0.000 0.481 73 G N 1.501 110.289 108.800 -0.020 0.000 3.327 73 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.227 73 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.227 73 G C 1.002 175.896 174.900 -0.010 0.000 1.287 73 G CA 1.055 46.148 45.100 -0.012 0.000 0.953 73 G HN 1.105 nan 8.290 nan 0.000 0.549 74 G N 0.398 109.192 108.800 -0.010 0.000 2.726 74 G HA2 0.495 4.454 3.960 -0.001 0.000 0.221 74 G HA3 0.495 4.454 3.960 -0.001 0.000 0.221 74 G C 0.790 175.684 174.900 -0.009 0.000 1.327 74 G CA 0.697 45.792 45.100 -0.007 0.000 0.884 74 G HN 0.624 nan 8.290 nan 0.000 0.581 75 L N -0.306 120.911 121.223 -0.011 0.000 2.464 75 L HA 0.632 4.972 4.340 -0.001 0.000 0.224 75 L C -0.296 176.562 176.870 -0.021 0.000 1.219 75 L CA -0.221 54.612 54.840 -0.012 0.000 0.831 75 L CB 0.669 42.722 42.059 -0.010 0.000 1.284 75 L HN 0.267 nan 8.230 nan 0.000 0.522 76 L N 0.609 121.819 121.223 -0.021 0.000 2.661 76 L HA 0.480 4.819 4.340 -0.001 0.000 0.263 76 L C -1.394 175.462 176.870 -0.023 0.000 0.956 76 L CA 0.064 54.884 54.840 -0.032 0.000 0.918 76 L CB 1.042 43.076 42.059 -0.042 0.000 1.280 76 L HN 0.363 nan 8.230 nan 0.000 0.416 77 I N 6.670 127.229 120.570 -0.019 0.000 2.310 77 I HA 0.176 4.345 4.170 -0.001 0.000 0.287 77 I C 1.043 177.156 176.117 -0.007 0.000 1.073 77 I CA -0.429 60.866 61.300 -0.007 0.000 1.216 77 I CB 1.240 39.241 38.000 0.003 0.000 1.415 77 I HN 0.726 nan 8.210 nan 0.000 0.480 78 L N 5.095 126.313 121.223 -0.009 0.000 2.261 78 L HA -0.157 4.182 4.340 -0.001 0.000 0.216 78 L C 0.966 177.837 176.870 0.001 0.000 1.114 78 L CA 0.952 55.788 54.840 -0.008 0.000 0.777 78 L CB -0.561 41.494 42.059 -0.007 0.000 0.910 78 L HN 0.757 nan 8.230 nan 0.000 0.440 79 N N -1.218 117.485 118.700 0.006 0.000 2.886 79 N HA 0.274 5.014 4.740 -0.001 0.000 0.285 79 N C -2.728 172.793 175.510 0.020 0.000 1.706 79 N CA -1.572 51.484 53.050 0.010 0.000 0.904 79 N CB -0.046 38.445 38.487 0.006 0.000 1.224 79 N HN -0.083 nan 8.380 nan 0.000 0.488 80 P HA -0.043 nan 4.420 nan 0.000 0.264 80 P C -0.070 177.260 177.300 0.051 0.000 1.179 80 P CA 0.398 63.533 63.100 0.059 0.000 0.763 80 P CB 0.688 32.452 31.700 0.107 0.000 0.806 81 K N 3.116 123.552 120.400 0.060 0.000 2.235 81 K HA 0.452 4.771 4.320 -0.001 0.000 0.266 81 K C -1.259 175.389 176.600 0.080 0.000 0.980 81 K CA -0.639 55.678 56.287 0.049 0.000 0.849 81 K CB 1.016 33.538 32.500 0.036 0.000 1.098 81 K HN 0.320 nan 8.250 nan 0.000 0.445 82 V N 1.423 121.376 119.914 0.065 0.000 2.577 82 V HA 0.428 4.547 4.120 -0.001 0.000 0.294 82 V C -0.917 175.205 176.094 0.046 0.000 1.052 82 V CA -0.660 61.705 62.300 0.109 0.000 0.891 82 V CB 1.513 33.432 31.823 0.161 0.000 1.017 82 V HN 0.722 nan 8.190 nan 0.000 0.436 83 D N 4.221 124.636 120.400 0.025 0.000 2.880 83 D HA 0.322 4.961 4.640 -0.001 0.000 0.168 83 D C 1.972 178.240 176.300 -0.052 0.000 1.452 83 D CA 0.697 54.681 54.000 -0.027 0.000 1.553 83 D CB -0.170 40.616 40.800 -0.025 0.000 1.386 83 D HN 0.669 nan 8.370 nan 0.000 0.208 84 G N 0.895 109.670 108.800 -0.042 0.000 2.499 84 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.221 84 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.221 84 G C 0.560 175.402 174.900 -0.096 0.000 1.109 84 G CA 1.461 46.528 45.100 -0.056 0.000 0.749 84 G HN 0.381 nan 8.290 nan 0.000 0.568 85 D N 0.105 120.441 120.400 -0.108 0.000 2.352 85 D HA 0.111 4.750 4.640 -0.001 0.000 0.236 85 D C 1.911 177.883 176.300 -0.548 0.000 1.148 85 D CA -0.269 53.590 54.000 -0.236 0.000 0.844 85 D CB -0.126 40.595 40.800 -0.131 0.000 0.933 85 D HN 0.327 nan 8.370 nan 0.000 0.507 86 L N -0.043 120.982 121.223 -0.329 0.000 2.068 86 L HA -0.070 4.270 4.340 -0.001 0.000 0.204 86 L C 1.083 177.751 176.870 -0.338 0.000 1.076 86 L CA 1.052 55.725 54.840 -0.278 0.000 0.753 86 L CB -0.239 41.705 42.059 -0.192 0.000 0.910 86 L HN -0.083 nan 8.230 nan 0.000 0.439 87 D N 0.321 120.520 120.400 -0.335 0.000 2.411 87 D HA -0.137 4.502 4.640 -0.001 0.000 0.226 87 D C 1.443 177.780 176.300 0.061 0.000 0.988 87 D CA 0.888 54.742 54.000 -0.242 0.000 0.938 87 D CB -0.006 40.709 40.800 -0.142 0.000 0.883 87 D HN 0.312 nan 8.370 nan 0.000 0.525 88 K N -0.886 119.404 120.400 -0.185 0.000 2.355 88 K HA 0.081 4.400 4.320 -0.001 0.000 0.198 88 K C 0.347 176.947 176.600 -0.000 0.000 1.039 88 K CA 0.079 56.285 56.287 -0.135 0.000 1.075 88 K CB 0.484 32.809 32.500 -0.292 0.000 0.870 88 K HN 0.150 nan 8.250 nan 0.000 0.540 89 Y N 0.233 120.664 120.300 0.218 0.000 2.457 89 Y HA 0.323 4.872 4.550 -0.001 0.000 0.263 89 Y C 1.098 177.127 175.900 0.216 0.000 1.164 89 Y CA -0.688 57.530 58.100 0.197 0.000 1.274 89 Y CB 0.635 39.186 38.460 0.152 0.000 1.097 89 Y HN 0.018 nan 8.280 nan 0.000 0.523 90 G N -0.669 108.382 108.800 0.418 0.000 2.753 90 G HA2 0.660 4.619 3.960 -0.001 0.000 0.303 90 G HA3 0.660 4.619 3.960 -0.001 0.000 0.303 90 G C -1.305 173.385 174.900 -0.350 0.000 1.242 90 G CA -0.914 44.209 45.100 0.037 0.000 0.810 90 G HN -0.210 nan 8.290 nan 0.000 0.515 91 R N -1.143 118.812 120.500 -0.908 0.000 2.698 91 R HA 0.385 4.725 4.340 -0.001 0.000 0.275 91 R C -1.760 174.009 176.300 -0.886 0.000 1.001 91 R CA -0.805 54.903 56.100 -0.653 0.000 0.896 91 R CB 1.332 31.479 30.300 -0.256 0.000 1.218 91 R HN 0.545 nan 8.270 nan 0.000 0.462 92 Y N 1.647 121.672 120.300 -0.459 0.000 2.377 92 Y HA 0.168 4.717 4.550 -0.001 0.000 0.330 92 Y C 1.913 177.708 175.900 -0.175 0.000 1.108 92 Y CA 0.252 58.207 58.100 -0.242 0.000 1.308 92 Y CB 0.720 39.163 38.460 -0.028 0.000 1.216 92 Y HN 0.521 nan 8.280 nan 0.000 0.518 93 I N 1.633 122.200 120.570 -0.004 0.000 2.584 93 I HA -0.091 4.078 4.170 -0.001 0.000 0.255 93 I C -0.047 176.099 176.117 0.049 0.000 1.145 93 I CA 0.920 62.218 61.300 -0.003 0.000 1.462 93 I CB 0.005 37.992 38.000 -0.022 0.000 1.102 93 I HN 0.712 nan 8.210 nan 0.000 0.433 94 D N -1.778 118.683 120.400 0.102 0.000 2.970 94 D HA -0.051 4.589 4.640 -0.001 0.000 0.344 94 D C -0.114 176.259 176.300 0.122 0.000 1.365 94 D CA -0.425 53.624 54.000 0.083 0.000 0.910 94 D CB -0.138 40.694 40.800 0.053 0.000 1.445 94 D HN -0.034 nan 8.370 nan 0.000 0.532 95 D N -0.569 119.862 120.400 0.051 0.000 2.403 95 D HA -0.105 4.534 4.640 -0.001 0.000 0.227 95 D C 0.622 176.982 176.300 0.100 0.000 0.995 95 D CA 0.603 54.615 54.000 0.020 0.000 0.928 95 D CB 0.327 41.122 40.800 -0.007 0.000 0.887 95 D HN 0.222 nan 8.370 nan 0.000 0.529 96 K N -0.249 120.242 120.400 0.152 0.000 2.556 96 K HA 0.246 4.565 4.320 -0.001 0.000 0.201 96 K C 0.741 177.405 176.600 0.107 0.000 1.423 96 K CA -0.057 56.311 56.287 0.135 0.000 1.010 96 K CB 1.363 33.914 32.500 0.084 0.000 1.409 96 K HN 0.123 nan 8.250 nan 0.000 0.538 97 I N 2.137 122.758 120.570 0.084 0.000 2.304 97 I HA 0.219 4.388 4.170 -0.001 0.000 0.291 97 I C -0.644 175.418 176.117 -0.091 0.000 1.018 97 I CA -0.784 60.508 61.300 -0.013 0.000 1.260 97 I CB 0.604 38.596 38.000 -0.015 0.000 1.390 97 I HN -0.135 nan 8.210 nan 0.000 0.475 98 F N 7.891 127.606 119.950 -0.393 0.000 2.427 98 F HA 0.561 5.087 4.527 -0.002 0.000 0.346 98 F C -0.804 174.842 175.800 -0.257 0.000 1.120 98 F CA -0.806 56.873 58.000 -0.534 0.000 1.033 98 F CB 1.311 39.751 39.000 -0.934 0.000 1.126 98 F HN 0.269 nan 8.300 nan 0.000 0.462 99 L N 7.532 128.473 121.223 -0.470 0.000 2.307 99 L HA 0.651 4.991 4.340 -0.001 0.000 0.284 99 L C -1.352 175.451 176.870 -0.112 0.000 1.023 99 L CA -0.297 54.430 54.840 -0.188 0.000 0.810 99 L CB 1.114 43.066 42.059 -0.178 0.000 1.231 99 L HN 0.558 nan 8.230 nan 0.000 0.423 100 I N 4.996 125.605 120.570 0.066 0.000 2.498 100 I HA 0.479 4.648 4.170 -0.001 0.000 0.290 100 I C -0.484 175.647 176.117 0.024 0.000 1.032 100 I CA -0.681 60.681 61.300 0.103 0.000 1.073 100 I CB 1.700 39.800 38.000 0.167 0.000 1.251 100 I HN 0.539 nan 8.210 nan 0.000 0.426 101 R N 6.176 126.682 120.500 0.010 0.000 2.310 101 R HA 0.416 4.756 4.340 -0.001 0.000 0.324 101 R C 0.550 176.839 176.300 -0.019 0.000 0.955 101 R CA -0.842 55.253 56.100 -0.008 0.000 0.830 101 R CB 1.576 31.872 30.300 -0.007 0.000 1.154 101 R HN 0.562 nan 8.270 nan 0.000 0.458 102 M N 1.156 120.727 119.600 -0.048 0.000 2.086 102 M HA -0.004 4.475 4.480 -0.001 0.000 0.261 102 M C 1.018 177.318 176.300 0.000 0.000 1.067 102 M CA 1.437 56.693 55.300 -0.073 0.000 1.116 102 M CB -1.028 31.471 32.600 -0.169 0.000 1.348 102 M HN 0.949 nan 8.290 nan 0.000 0.407 103 G N 1.034 109.851 108.800 0.028 0.000 2.721 103 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 103 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 103 G C -0.549 174.396 174.900 0.075 0.000 1.236 103 G CA -0.351 44.776 45.100 0.045 0.000 0.786 103 G HN 0.492 nan 8.290 nan 0.000 0.616 104 E N 0.392 120.632 120.200 0.066 0.000 2.376 104 E HA 0.343 4.692 4.350 -0.001 0.000 0.266 104 E C 1.237 177.876 176.600 0.065 0.000 1.009 104 E CA -0.449 55.991 56.400 0.068 0.000 0.902 104 E CB 0.305 30.035 29.700 0.049 0.000 0.972 104 E HN 0.444 nan 8.360 nan 0.000 0.439 105 I N 3.836 124.443 120.570 0.063 0.000 3.138 105 I HA 0.116 4.286 4.170 -0.001 0.000 0.288 105 I C 0.753 176.889 176.117 0.032 0.000 1.148 105 I CA 0.066 61.396 61.300 0.049 0.000 1.315 105 I CB 0.507 38.518 38.000 0.018 0.000 1.426 105 I HN 0.487 nan 8.210 nan 0.000 0.615 106 K N 2.224 122.643 120.400 0.032 0.000 2.283 106 K HA 0.427 4.746 4.320 -0.001 0.000 0.257 106 K C -0.260 176.357 176.600 0.029 0.000 1.066 106 K CA -0.759 55.546 56.287 0.029 0.000 0.891 106 K CB 2.094 34.616 32.500 0.035 0.000 1.438 106 K HN 0.573 nan 8.250 nan 0.000 0.464 107 K N -0.853 119.565 120.400 0.029 0.000 2.665 107 K HA 0.205 4.525 4.320 -0.001 0.000 0.197 107 K C 1.087 177.708 176.600 0.035 0.000 1.463 107 K CA 0.419 56.723 56.287 0.030 0.000 1.107 107 K CB 0.156 32.665 32.500 0.015 0.000 1.584 107 K HN 0.712 nan 8.250 nan 0.000 0.558 108 G N 1.367 110.183 108.800 0.027 0.000 2.627 108 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.312 108 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.312 108 G C 0.260 175.166 174.900 0.010 0.000 1.299 108 G CA 0.268 45.382 45.100 0.024 0.000 0.989 108 G HN 1.068 nan 8.290 nan 0.000 0.547 109 G N -2.752 106.051 108.800 0.004 0.000 1.885 109 G HA2 0.632 4.591 3.960 -0.001 0.000 0.309 109 G HA3 0.632 4.591 3.960 -0.001 0.000 0.309 109 G C 0.436 175.306 174.900 -0.051 0.000 1.751 109 G CA 1.175 46.257 45.100 -0.030 0.000 0.949 109 G HN 2.543 nan 8.290 nan 0.000 0.564 110 S N 0.162 115.786 115.700 -0.126 0.000 3.549 110 S HA -0.288 4.182 4.470 -0.001 0.000 0.366 110 S C 0.699 175.275 174.600 -0.040 0.000 1.012 110 S CA 2.237 60.331 58.200 -0.177 0.000 1.141 110 S CB -1.842 61.268 63.200 -0.150 0.000 0.910 110 S HN 0.932 nan 8.310 nan 0.000 0.471 111 Q N -0.800 119.031 119.800 0.051 0.000 2.341 111 Q HA 0.410 4.750 4.340 -0.001 0.000 0.173 111 Q C 0.558 176.656 176.000 0.163 0.000 0.659 111 Q CA 0.429 56.285 55.803 0.088 0.000 0.776 111 Q CB 0.524 29.293 28.738 0.052 0.000 1.108 111 Q HN 0.738 nan 8.270 nan 0.000 0.538 112 C N 2.543 121.935 119.300 0.153 0.000 2.621 112 C HA 0.543 5.002 4.460 -0.001 0.000 0.272 112 C C -1.005 174.074 174.990 0.147 0.000 1.119 112 C CA -0.832 58.257 59.018 0.117 0.000 1.593 112 C CB -1.172 26.597 27.740 0.048 0.000 1.749 112 C HN 0.437 nan 8.230 nan 0.000 0.420 113 Y N 2.270 122.571 120.300 0.002 0.000 2.387 113 Y HA 0.626 5.175 4.550 -0.001 0.000 0.330 113 Y C 0.895 176.800 175.900 0.008 0.000 1.133 113 Y CA -1.195 56.908 58.100 0.005 0.000 1.152 113 Y CB -0.214 38.249 38.460 0.004 0.000 1.215 113 Y HN 0.622 nan 8.280 nan 0.000 0.466 114 C N 0.196 119.505 119.300 0.015 0.000 5.861 114 C HA -0.354 4.106 4.460 -0.001 0.000 0.325 114 C C 2.535 177.486 174.990 -0.066 0.000 2.404 114 C CA 1.276 60.273 59.018 -0.037 0.000 2.167 114 C CB -1.928 25.771 27.740 -0.070 0.000 3.197 114 C HN 1.079 nan 8.230 nan 0.000 0.285 115 R N 1.188 121.616 120.500 -0.119 0.000 2.103 115 R HA -0.202 4.137 4.340 -0.001 0.000 0.234 115 R C 2.200 178.502 176.300 0.003 0.000 1.132 115 R CA 2.288 58.343 56.100 -0.076 0.000 0.925 115 R CB -0.435 29.804 30.300 -0.103 0.000 0.842 115 R HN 0.866 nan 8.270 nan 0.000 0.430 116 E N 0.820 121.030 120.200 0.016 0.000 2.118 116 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 116 E C 1.423 178.105 176.600 0.136 0.000 0.992 116 E CA 1.256 57.709 56.400 0.087 0.000 0.804 116 E CB -0.666 29.068 29.700 0.056 0.000 0.741 116 E HN 0.313 nan 8.360 nan 0.000 0.458 117 N N 1.453 120.199 118.700 0.077 0.000 2.120 117 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 117 N C 2.017 177.560 175.510 0.055 0.000 1.024 117 N CA 1.998 55.087 53.050 0.066 0.000 0.852 117 N CB -0.427 38.088 38.487 0.046 0.000 1.003 117 N HN 0.440 nan 8.380 nan 0.000 0.424 118 S N -0.035 115.696 115.700 0.051 0.000 2.447 118 S HA -0.089 4.381 4.470 -0.001 0.000 0.233 118 S C 1.887 176.527 174.600 0.066 0.000 1.006 118 S CA 0.324 58.548 58.200 0.040 0.000 0.957 118 S CB -0.569 62.647 63.200 0.026 0.000 0.773 118 S HN 0.302 nan 8.310 nan 0.000 0.507 119 F N 2.899 122.815 119.950 -0.057 0.000 2.060 119 F HA 0.165 4.691 4.527 -0.001 0.000 0.295 119 F C 1.956 177.696 175.800 -0.101 0.000 1.120 119 F CA 0.971 58.918 58.000 -0.088 0.000 1.205 119 F CB -0.593 38.342 39.000 -0.108 0.000 0.986 119 F HN 0.118 nan 8.300 nan 0.000 0.470 120 L N 0.012 121.096 121.223 -0.232 0.000 2.046 120 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 120 L C 2.760 179.492 176.870 -0.229 0.000 1.077 120 L CA 1.474 56.121 54.840 -0.321 0.000 0.747 120 L CB -1.996 40.013 42.059 -0.083 0.000 0.896 120 L HN 0.377 nan 8.230 nan 0.000 0.432 121 G N -0.360 108.380 108.800 -0.100 0.000 2.440 121 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 121 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 121 G C 1.755 176.601 174.900 -0.090 0.000 1.154 121 G CA 1.037 46.105 45.100 -0.053 0.000 0.767 121 G HN 0.366 nan 8.290 nan 0.000 0.552 122 S N -0.064 115.558 115.700 -0.129 0.000 2.368 122 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 122 S C 2.533 177.027 174.600 -0.177 0.000 1.030 122 S CA 1.196 59.324 58.200 -0.121 0.000 0.999 122 S CB -0.260 62.884 63.200 -0.094 0.000 0.844 122 S HN 0.214 nan 8.310 nan 0.000 0.459 123 V N 1.521 121.240 119.914 -0.325 0.000 2.261 123 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 123 V C 2.355 178.324 176.094 -0.210 0.000 1.047 123 V CA 1.555 63.659 62.300 -0.326 0.000 1.015 123 V CB -0.931 30.585 31.823 -0.511 0.000 0.642 123 V HN 0.332 nan 8.190 nan 0.000 0.446 124 V N -0.096 119.726 119.914 -0.154 0.000 2.252 124 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 124 V C 2.723 178.880 176.094 0.106 0.000 1.056 124 V CA 2.558 64.857 62.300 -0.002 0.000 1.022 124 V CB -0.867 30.988 31.823 0.054 0.000 0.641 124 V HN 0.626 nan 8.190 nan 0.000 0.445 125 S N -0.389 115.332 115.700 0.035 0.000 2.383 125 S HA -0.192 4.278 4.470 -0.001 0.000 0.229 125 S C 2.068 176.676 174.600 0.012 0.000 1.030 125 S CA 1.678 59.906 58.200 0.046 0.000 1.002 125 S CB -0.322 62.878 63.200 0.001 0.000 0.829 125 S HN 0.629 nan 8.310 nan 0.000 0.467 126 A N 1.128 123.913 122.820 -0.059 0.000 1.929 126 A HA 0.142 4.461 4.320 -0.001 0.000 0.216 126 A C 2.196 179.676 177.584 -0.172 0.000 1.176 126 A CA 1.153 53.131 52.037 -0.098 0.000 0.628 126 A CB -0.703 18.230 19.000 -0.112 0.000 0.816 126 A HN 0.561 nan 8.150 nan 0.000 0.444 127 L N -2.096 118.971 121.223 -0.260 0.000 2.046 127 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 127 L C 2.398 178.993 176.870 -0.459 0.000 1.077 127 L CA 1.406 55.952 54.840 -0.490 0.000 0.747 127 L CB -0.424 41.258 42.059 -0.630 0.000 0.896 127 L HN 0.412 nan 8.230 nan 0.000 0.432 128 F N -1.113 118.753 119.950 -0.140 0.000 2.317 128 F HA -0.020 4.507 4.527 -0.001 0.000 0.293 128 F C 2.072 177.830 175.800 -0.070 0.000 1.085 128 F CA 0.813 58.758 58.000 -0.092 0.000 1.390 128 F CB -0.105 38.850 39.000 -0.074 0.000 1.077 128 F HN -0.130 nan 8.300 nan 0.000 0.517 129 L N -0.900 120.387 121.223 0.106 0.000 2.189 129 L HA -0.016 4.324 4.340 -0.001 0.000 0.199 129 L C 1.855 178.728 176.870 0.004 0.000 1.074 129 L CA 0.749 55.618 54.840 0.049 0.000 0.783 129 L CB -0.524 41.556 42.059 0.035 0.000 0.955 129 L HN -0.028 nan 8.230 nan 0.000 0.460 130 D N 0.056 120.441 120.400 -0.025 0.000 2.149 130 D HA -0.037 4.602 4.640 -0.001 0.000 0.201 130 D C 0.737 177.004 176.300 -0.055 0.000 0.972 130 D CA 0.901 54.877 54.000 -0.039 0.000 0.835 130 D CB 0.118 40.889 40.800 -0.049 0.000 0.966 130 D HN 0.084 nan 8.370 nan 0.000 0.476 131 K N 1.593 121.932 120.400 -0.102 0.000 2.202 131 K HA 0.085 4.404 4.320 -0.001 0.000 0.264 131 K C 1.392 177.965 176.600 -0.045 0.000 1.010 131 K CA -0.113 56.112 56.287 -0.104 0.000 0.940 131 K CB 1.189 33.546 32.500 -0.238 0.000 0.983 131 K HN 0.024 nan 8.250 nan 0.000 0.475 132 K N 0.454 120.855 120.400 0.002 0.000 2.365 132 K HA 0.017 4.337 4.320 -0.001 0.000 0.195 132 K C 0.332 176.970 176.600 0.063 0.000 1.079 132 K CA 0.379 56.685 56.287 0.032 0.000 0.979 132 K CB 0.128 32.651 32.500 0.038 0.000 0.929 132 K HN 0.598 nan 8.250 nan 0.000 0.523 133 E N 2.263 122.519 120.200 0.093 0.000 2.383 133 E HA 0.290 4.640 4.350 -0.001 0.000 0.264 133 E C -0.309 176.335 176.600 0.073 0.000 1.050 133 E CA -0.309 56.163 56.400 0.119 0.000 0.896 133 E CB 0.568 30.348 29.700 0.133 0.000 0.982 133 E HN 0.196 nan 8.360 nan 0.000 0.424 134 A N 2.319 125.138 122.820 -0.003 0.000 2.609 134 A HA 0.188 4.508 4.320 -0.001 0.000 0.232 134 A C -0.077 177.437 177.584 -0.118 0.000 1.041 134 A CA -0.053 51.867 52.037 -0.195 0.000 0.753 134 A CB 0.155 18.727 19.000 -0.713 0.000 0.966 134 A HN 0.414 nan 8.150 nan 0.000 0.510 135 V N 2.688 122.518 119.914 -0.141 0.000 2.760 135 V HA 0.575 4.694 4.120 -0.001 0.000 0.309 135 V C -0.599 175.425 176.094 -0.117 0.000 1.077 135 V CA -0.476 61.732 62.300 -0.153 0.000 0.910 135 V CB 1.908 33.486 31.823 -0.407 0.000 1.008 135 V HN 1.109 nan 8.190 nan 0.000 0.424 136 V N 6.734 126.599 119.914 -0.082 0.000 2.462 136 V HA 0.635 4.754 4.120 -0.001 0.000 0.288 136 V C -0.735 175.360 176.094 0.001 0.000 1.020 136 V CA -0.262 62.020 62.300 -0.030 0.000 0.857 136 V CB 1.401 33.187 31.823 -0.063 0.000 1.013 136 V HN 0.928 nan 8.190 nan 0.000 0.431 137 M N 6.671 126.313 119.600 0.070 0.000 2.294 137 M HA 0.583 5.062 4.480 -0.001 0.000 0.335 137 M C -1.102 175.244 176.300 0.077 0.000 1.079 137 M CA -0.493 54.857 55.300 0.085 0.000 0.982 137 M CB 1.522 34.240 32.600 0.197 0.000 1.651 137 M HN 0.856 nan 8.290 nan 0.000 0.437 138 D N 6.122 126.554 120.400 0.052 0.000 2.268 138 D HA 0.708 5.347 4.640 -0.001 0.000 0.249 138 D C -0.884 175.459 176.300 0.072 0.000 1.008 138 D CA -0.403 53.626 54.000 0.048 0.000 0.939 138 D CB 1.581 42.403 40.800 0.036 0.000 1.170 138 D HN 0.834 nan 8.370 nan 0.000 0.468 139 M N -1.279 118.361 119.600 0.066 0.000 2.895 139 M HA 0.578 5.057 4.480 -0.001 0.000 0.271 139 M C -0.142 176.185 176.300 0.044 0.000 1.174 139 M CA -1.085 54.269 55.300 0.089 0.000 0.816 139 M CB 1.318 33.992 32.600 0.123 0.000 1.647 139 M HN 0.357 nan 8.290 nan 0.000 0.506 140 G N 0.166 108.985 108.800 0.032 0.000 2.529 140 G HA2 0.477 4.436 3.960 -0.001 0.000 0.277 140 G HA3 0.477 4.436 3.960 -0.001 0.000 0.277 140 G C 0.751 175.648 174.900 -0.005 0.000 1.383 140 G CA -0.058 45.047 45.100 0.009 0.000 1.050 140 G HN 1.024 nan 8.290 nan 0.000 0.526 141 A N -1.191 121.623 122.820 -0.010 0.000 2.066 141 A HA 0.180 4.499 4.320 -0.001 0.000 0.218 141 A C 2.372 179.941 177.584 -0.026 0.000 1.157 141 A CA 1.856 53.884 52.037 -0.016 0.000 0.670 141 A CB -0.506 18.488 19.000 -0.009 0.000 0.804 141 A HN 0.979 nan 8.150 nan 0.000 0.453 142 G N 0.333 109.113 108.800 -0.032 0.000 2.712 142 G HA2 0.173 4.132 3.960 -0.001 0.000 0.212 142 G HA3 0.173 4.132 3.960 -0.001 0.000 0.212 142 G C 0.932 175.799 174.900 -0.056 0.000 1.142 142 G CA 0.435 45.508 45.100 -0.045 0.000 0.789 142 G HN 1.309 nan 8.290 nan 0.000 0.535 143 I N -1.821 118.720 120.570 -0.048 0.000 5.239 143 I HA -0.359 3.810 4.170 -0.001 0.000 0.126 143 I C 0.869 176.944 176.117 -0.071 0.000 1.406 143 I CA 0.945 62.219 61.300 -0.044 0.000 2.630 143 I CB -1.675 36.297 38.000 -0.047 0.000 2.481 143 I HN 0.103 nan 8.210 nan 0.000 0.319 144 E N 0.705 120.827 120.200 -0.130 0.000 2.219 144 E HA -0.198 4.152 4.350 -0.001 0.000 0.198 144 E C 1.743 178.240 176.600 -0.171 0.000 0.998 144 E CA 1.812 58.106 56.400 -0.175 0.000 0.818 144 E CB -0.225 29.329 29.700 -0.243 0.000 0.741 144 E HN 0.756 nan 8.360 nan 0.000 0.477 145 H N -0.447 118.603 119.070 -0.034 0.000 2.521 145 H HA 0.039 4.595 4.556 -0.001 0.000 0.286 145 H C 0.486 175.774 175.328 -0.067 0.000 1.034 145 H CA 0.588 56.615 56.048 -0.034 0.000 1.278 145 H CB -0.117 29.639 29.762 -0.010 0.000 1.386 145 H HN 0.144 nan 8.280 nan 0.000 0.567 146 L N 1.041 122.264 121.223 -0.000 0.000 2.379 146 L HA 0.254 4.594 4.340 -0.001 0.000 0.269 146 L C 0.818 177.641 176.870 -0.078 0.000 1.084 146 L CA -0.361 54.422 54.840 -0.095 0.000 0.802 146 L CB 1.550 43.516 42.059 -0.156 0.000 1.175 146 L HN 0.111 nan 8.230 nan 0.000 0.448 147 T N -2.492 112.004 114.554 -0.096 0.000 2.865 147 T HA 0.394 4.743 4.350 -0.001 0.000 0.294 147 T C 0.708 175.361 174.700 -0.078 0.000 1.119 147 T CA -0.958 61.102 62.100 -0.068 0.000 1.007 147 T CB 1.687 70.526 68.868 -0.048 0.000 1.225 147 T HN 0.495 nan 8.240 nan 0.000 0.515 148 R N 0.176 120.642 120.500 -0.057 0.000 2.127 148 R HA 0.014 4.354 4.340 -0.001 0.000 0.238 148 R C 2.537 178.804 176.300 -0.054 0.000 1.134 148 R CA 1.537 57.605 56.100 -0.053 0.000 0.975 148 R CB -0.886 29.392 30.300 -0.038 0.000 0.865 148 R HN 0.840 nan 8.270 nan 0.000 0.447 149 G N 0.641 109.412 108.800 -0.048 0.000 2.421 149 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.216 149 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.216 149 G C 1.575 176.442 174.900 -0.055 0.000 1.171 149 G CA 1.431 46.507 45.100 -0.040 0.000 0.775 149 G HN 0.461 nan 8.290 nan 0.000 0.543 150 T N -1.065 113.435 114.554 -0.090 0.000 2.978 150 T HA 0.343 4.692 4.350 -0.001 0.000 0.262 150 T C 2.590 177.162 174.700 -0.214 0.000 1.063 150 T CA 1.368 63.377 62.100 -0.151 0.000 1.140 150 T CB -0.274 68.448 68.868 -0.243 0.000 0.886 150 T HN 0.339 nan 8.240 nan 0.000 0.470 151 A N 2.540 125.250 122.820 -0.183 0.000 1.958 151 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 151 A C 2.347 179.862 177.584 -0.116 0.000 1.178 151 A CA 2.214 54.153 52.037 -0.165 0.000 0.642 151 A CB -0.892 18.038 19.000 -0.115 0.000 0.816 151 A HN 0.634 nan 8.150 nan 0.000 0.453 152 K N -0.485 119.867 120.400 -0.080 0.000 2.280 152 K HA -0.014 4.306 4.320 -0.001 0.000 0.202 152 K C 1.604 178.184 176.600 -0.032 0.000 1.047 152 K CA 1.147 57.406 56.287 -0.046 0.000 0.942 152 K CB -0.245 32.236 32.500 -0.031 0.000 0.739 152 K HN 0.407 nan 8.250 nan 0.000 0.457 153 A N 0.499 123.295 122.820 -0.040 0.000 2.267 153 A HA 0.172 4.492 4.320 -0.001 0.000 0.213 153 A C 0.272 177.873 177.584 0.028 0.000 1.192 153 A CA -0.251 51.795 52.037 0.016 0.000 0.851 153 A CB 0.499 19.544 19.000 0.074 0.000 0.881 153 A HN 0.069 nan 8.150 nan 0.000 0.494 154 V N 2.131 122.005 119.914 -0.066 0.000 2.405 154 V HA 0.020 4.140 4.120 -0.001 0.000 0.264 154 V C 0.524 176.613 176.094 -0.009 0.000 1.048 154 V CA -0.116 62.151 62.300 -0.055 0.000 0.966 154 V CB 0.654 32.373 31.823 -0.174 0.000 1.015 154 V HN 0.465 nan 8.190 nan 0.000 0.477 155 D N 3.887 124.308 120.400 0.035 0.000 2.178 155 D HA -0.042 4.597 4.640 -0.001 0.000 0.201 155 D C 0.581 176.886 176.300 0.007 0.000 0.980 155 D CA 1.410 55.426 54.000 0.026 0.000 0.842 155 D CB 0.427 41.254 40.800 0.045 0.000 0.948 155 D HN 0.476 nan 8.370 nan 0.000 0.472 156 M N 0.069 119.671 119.600 0.003 0.000 2.373 156 M HA 0.203 4.682 4.480 -0.001 0.000 0.290 156 M C -2.034 174.248 176.300 -0.031 0.000 1.143 156 M CA -0.638 54.653 55.300 -0.016 0.000 0.949 156 M CB 2.317 34.913 32.600 -0.007 0.000 1.756 156 M HN -0.220 nan 8.290 nan 0.000 0.494 157 M N 6.127 125.691 119.600 -0.060 0.000 2.088 157 M HA 0.554 5.033 4.480 -0.001 0.000 0.346 157 M C -2.025 174.211 176.300 -0.107 0.000 1.111 157 M CA -0.170 55.082 55.300 -0.081 0.000 1.017 157 M CB 0.501 33.041 32.600 -0.101 0.000 1.568 157 M HN 0.586 nan 8.290 nan 0.000 0.445 158 I N 5.237 125.753 120.570 -0.090 0.000 2.307 158 I HA 0.494 4.664 4.170 -0.001 0.000 0.289 158 I C -0.124 175.916 176.117 -0.127 0.000 1.021 158 I CA -0.722 60.514 61.300 -0.105 0.000 1.224 158 I CB 1.246 39.214 38.000 -0.055 0.000 1.376 158 I HN 0.884 nan 8.210 nan 0.000 0.470 159 A N 7.121 129.804 122.820 -0.229 0.000 2.269 159 A HA 0.550 4.869 4.320 -0.001 0.000 0.302 159 A C -0.231 177.310 177.584 -0.072 0.000 1.266 159 A CA -0.374 51.540 52.037 -0.204 0.000 0.894 159 A CB 0.408 19.160 19.000 -0.414 0.000 1.147 159 A HN 0.483 nan 8.150 nan 0.000 0.537 160 V N 5.419 125.324 119.914 -0.015 0.000 2.385 160 V HA 0.416 4.535 4.120 -0.001 0.000 0.269 160 V C 0.286 176.414 176.094 0.057 0.000 1.043 160 V CA 0.057 62.375 62.300 0.030 0.000 0.906 160 V CB 0.187 32.019 31.823 0.014 0.000 0.995 160 V HN 0.780 nan 8.190 nan 0.000 0.467 161 I N 1.438 122.065 120.570 0.095 0.000 3.002 161 I HA 0.765 4.934 4.170 -0.001 0.000 0.310 161 I C -0.436 175.722 176.117 0.069 0.000 1.087 161 I CA -0.985 60.369 61.300 0.090 0.000 1.017 161 I CB 2.479 40.561 38.000 0.135 0.000 1.226 161 I HN 0.389 nan 8.210 nan 0.000 0.443 162 E N 2.473 122.704 120.200 0.052 0.000 2.222 162 E HA 0.383 4.732 4.350 -0.001 0.000 0.267 162 E C -2.373 174.249 176.600 0.036 0.000 0.963 162 E CA -2.164 54.263 56.400 0.045 0.000 0.837 162 E CB 1.624 31.347 29.700 0.038 0.000 1.183 162 E HN 0.464 nan 8.360 nan 0.000 0.403 163 P HA 0.022 nan 4.420 nan 0.000 0.241 163 P C -1.561 175.747 177.300 0.013 0.000 1.760 163 P CA 0.163 63.279 63.100 0.026 0.000 1.081 163 P CB -0.569 31.152 31.700 0.034 0.000 1.975 164 N N 0.508 119.206 118.700 -0.002 0.000 2.598 164 N HA 0.113 4.852 4.740 -0.001 0.000 0.263 164 N C 0.483 175.959 175.510 -0.055 0.000 1.254 164 N CA -0.879 52.159 53.050 -0.019 0.000 0.863 164 N CB 0.092 38.572 38.487 -0.012 0.000 1.586 164 N HN -0.323 nan 8.380 nan 0.000 0.491 165 L N 0.912 122.083 121.223 -0.086 0.000 1.978 165 L HA -0.190 4.149 4.340 -0.001 0.000 0.218 165 L C 1.810 178.620 176.870 -0.101 0.000 1.075 165 L CA 1.773 56.524 54.840 -0.148 0.000 0.767 165 L CB -1.539 40.441 42.059 -0.132 0.000 0.890 165 L HN 0.708 nan 8.230 nan 0.000 0.434 166 N N -0.807 117.858 118.700 -0.058 0.000 2.011 166 N HA -0.258 4.482 4.740 -0.001 0.000 0.199 166 N C 2.020 177.515 175.510 -0.025 0.000 1.047 166 N CA 2.021 55.049 53.050 -0.036 0.000 0.863 166 N CB -0.626 37.848 38.487 -0.021 0.000 1.056 166 N HN 0.367 nan 8.380 nan 0.000 0.427 167 S N 1.004 116.695 115.700 -0.014 0.000 2.374 167 S HA -0.070 4.399 4.470 -0.001 0.000 0.227 167 S C 2.109 176.718 174.600 0.015 0.000 1.037 167 S CA 0.770 58.974 58.200 0.006 0.000 1.024 167 S CB -0.304 62.904 63.200 0.015 0.000 0.861 167 S HN 0.257 nan 8.310 nan 0.000 0.456 168 I N 1.015 121.575 120.570 -0.017 0.000 2.286 168 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 168 I C 2.633 178.746 176.117 -0.006 0.000 1.115 168 I CA 1.427 62.712 61.300 -0.024 0.000 1.392 168 I CB -0.355 37.580 38.000 -0.108 0.000 1.065 168 I HN 0.363 nan 8.210 nan 0.000 0.418 169 K N 0.803 121.184 120.400 -0.031 0.000 2.057 169 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 169 K C 2.070 178.683 176.600 0.022 0.000 1.050 169 K CA 1.852 58.130 56.287 -0.015 0.000 0.935 169 K CB -0.052 32.429 32.500 -0.032 0.000 0.715 169 K HN 0.190 nan 8.250 nan 0.000 0.439 170 T N 0.063 114.630 114.554 0.023 0.000 2.720 170 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 170 T C 1.756 176.491 174.700 0.058 0.000 1.037 170 T CA 1.402 63.520 62.100 0.029 0.000 1.144 170 T CB -0.612 68.269 68.868 0.022 0.000 0.864 170 T HN 0.535 nan 8.240 nan 0.000 0.444 171 G N 1.480 110.348 108.800 0.112 0.000 2.446 171 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.217 171 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.217 171 G C 1.485 176.526 174.900 0.234 0.000 1.168 171 G CA 0.540 45.770 45.100 0.218 0.000 0.771 171 G HN 0.454 nan 8.290 nan 0.000 0.551 172 L N 0.064 121.412 121.223 0.209 0.000 2.083 172 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 172 L C 2.720 179.640 176.870 0.082 0.000 1.083 172 L CA 1.077 56.014 54.840 0.162 0.000 0.752 172 L CB -0.515 41.599 42.059 0.092 0.000 0.899 172 L HN 0.178 nan 8.230 nan 0.000 0.433 173 N N 0.478 119.208 118.700 0.051 0.000 2.043 173 N HA -0.187 4.552 4.740 -0.001 0.000 0.193 173 N C 1.847 177.360 175.510 0.006 0.000 1.037 173 N CA 1.409 54.471 53.050 0.021 0.000 0.851 173 N CB -0.194 38.299 38.487 0.011 0.000 1.027 173 N HN 0.187 nan 8.380 nan 0.000 0.422 174 I N 0.649 121.218 120.570 -0.002 0.000 2.194 174 I HA -0.293 3.876 4.170 -0.001 0.000 0.246 174 I C 2.308 178.394 176.117 -0.052 0.000 1.093 174 I CA 1.251 62.529 61.300 -0.037 0.000 1.355 174 I CB -0.312 37.651 38.000 -0.061 0.000 1.046 174 I HN 0.345 nan 8.210 nan 0.000 0.413 175 E N 1.319 121.498 120.200 -0.036 0.000 2.110 175 E HA -0.304 4.046 4.350 -0.001 0.000 0.193 175 E C 2.087 178.681 176.600 -0.010 0.000 0.988 175 E CA 1.453 57.834 56.400 -0.031 0.000 0.804 175 E CB 0.097 29.832 29.700 0.058 0.000 0.745 175 E HN 0.234 nan 8.360 nan 0.000 0.458 176 K N 0.792 121.194 120.400 0.004 0.000 1.973 176 K HA -0.131 4.189 4.320 -0.001 0.000 0.212 176 K C 2.076 178.666 176.600 -0.015 0.000 1.047 176 K CA 1.644 57.931 56.287 0.000 0.000 0.937 176 K CB -0.652 31.851 32.500 0.005 0.000 0.721 176 K HN 0.180 nan 8.250 nan 0.000 0.440 177 L N 0.498 121.708 121.223 -0.021 0.000 1.997 177 L HA -0.269 4.070 4.340 -0.001 0.000 0.216 177 L C 2.601 179.446 176.870 -0.041 0.000 1.074 177 L CA 1.706 56.528 54.840 -0.031 0.000 0.763 177 L CB -0.955 41.084 42.059 -0.035 0.000 0.890 177 L HN 0.415 nan 8.230 nan 0.000 0.434 178 A N 0.254 123.044 122.820 -0.050 0.000 1.892 178 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 178 A C 2.388 179.942 177.584 -0.051 0.000 1.188 178 A CA 2.089 54.089 52.037 -0.062 0.000 0.631 178 A CB -1.400 17.555 19.000 -0.076 0.000 0.822 178 A HN 0.501 nan 8.150 nan 0.000 0.447 179 G N -0.235 108.543 108.800 -0.037 0.000 2.453 179 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.215 179 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.215 179 G C 1.126 176.010 174.900 -0.027 0.000 1.201 179 G CA 1.193 46.276 45.100 -0.027 0.000 0.784 179 G HN 0.449 nan 8.290 nan 0.000 0.545 180 D N 0.187 120.573 120.400 -0.024 0.000 2.172 180 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 180 D C 2.292 178.574 176.300 -0.029 0.000 0.999 180 D CA 0.619 54.605 54.000 -0.023 0.000 0.856 180 D CB -0.332 40.456 40.800 -0.021 0.000 0.934 180 D HN 0.206 nan 8.370 nan 0.000 0.453 181 L N -0.775 120.425 121.223 -0.038 0.000 2.291 181 L HA 0.095 4.434 4.340 -0.001 0.000 0.214 181 L C 1.632 178.473 176.870 -0.049 0.000 1.120 181 L CA 1.524 56.335 54.840 -0.047 0.000 0.799 181 L CB -0.064 41.958 42.059 -0.061 0.000 0.925 181 L HN 0.278 nan 8.230 nan 0.000 0.446 182 G N -1.241 107.533 108.800 -0.044 0.000 2.168 182 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.197 182 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.197 182 G C 0.330 175.202 174.900 -0.047 0.000 0.997 182 G CA -0.060 45.016 45.100 -0.041 0.000 0.658 182 G HN 0.217 nan 8.290 nan 0.000 0.513 183 I N 1.382 121.918 120.570 -0.056 0.000 2.471 183 I HA 0.188 4.357 4.170 -0.001 0.000 0.286 183 I C 1.614 177.706 176.117 -0.042 0.000 1.079 183 I CA -0.729 60.536 61.300 -0.059 0.000 1.398 183 I CB 1.086 39.040 38.000 -0.076 0.000 1.403 183 I HN -0.114 nan 8.210 nan 0.000 0.530 184 K N 5.243 125.623 120.400 -0.033 0.000 2.062 184 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 184 K C 0.265 176.853 176.600 -0.020 0.000 1.051 184 K CA 1.287 57.561 56.287 -0.022 0.000 0.941 184 K CB -0.096 32.395 32.500 -0.015 0.000 0.719 184 K HN 0.490 nan 8.250 nan 0.000 0.440 185 K N 1.434 121.819 120.400 -0.025 0.000 2.307 185 K HA 0.365 4.685 4.320 -0.001 0.000 0.263 185 K C -1.025 175.548 176.600 -0.046 0.000 0.973 185 K CA -0.401 55.872 56.287 -0.024 0.000 0.846 185 K CB 2.335 34.826 32.500 -0.015 0.000 1.100 185 K HN -0.269 nan 8.250 nan 0.000 0.438 186 V N 4.764 124.647 119.914 -0.053 0.000 2.376 186 V HA 0.403 4.522 4.120 -0.001 0.000 0.287 186 V C -0.266 175.750 176.094 -0.129 0.000 1.015 186 V CA -0.900 61.328 62.300 -0.119 0.000 0.834 186 V CB 1.238 32.978 31.823 -0.139 0.000 1.001 186 V HN 0.655 nan 8.190 nan 0.000 0.428 187 R N 2.926 123.331 120.500 -0.159 0.000 2.832 187 R HA 0.634 4.974 4.340 -0.001 0.000 0.271 187 R C -1.398 174.784 176.300 -0.197 0.000 0.996 187 R CA -0.735 55.323 56.100 -0.070 0.000 0.977 187 R CB 2.257 32.558 30.300 0.001 0.000 1.168 187 R HN 0.588 nan 8.270 nan 0.000 0.482 188 Y N -0.755 119.548 120.300 0.004 0.000 2.487 188 Y HA 0.525 5.074 4.550 -0.001 0.000 0.337 188 Y C 0.169 176.073 175.900 0.007 0.000 1.076 188 Y CA -0.954 57.150 58.100 0.007 0.000 1.115 188 Y CB 2.093 40.560 38.460 0.011 0.000 1.235 188 Y HN 0.045 nan 8.280 nan 0.000 0.468 189 V N 4.299 124.308 119.914 0.158 0.000 2.447 189 V HA 0.289 4.409 4.120 -0.001 0.000 0.292 189 V C -0.879 175.278 176.094 0.105 0.000 1.021 189 V CA -0.696 61.663 62.300 0.099 0.000 0.850 189 V CB 1.110 32.961 31.823 0.046 0.000 1.005 189 V HN 0.487 nan 8.190 nan 0.000 0.426 190 I N 5.116 125.746 120.570 0.100 0.000 2.337 190 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 190 I C 0.325 176.486 176.117 0.072 0.000 1.046 190 I CA 0.417 61.768 61.300 0.085 0.000 1.324 190 I CB 0.719 38.762 38.000 0.070 0.000 1.409 190 I HN 0.538 nan 8.210 nan 0.000 0.494 191 N N 4.574 123.311 118.700 0.062 0.000 2.432 191 N HA 0.408 5.147 4.740 -0.001 0.000 0.292 191 N C -0.544 175.007 175.510 0.069 0.000 1.193 191 N CA -0.713 52.367 53.050 0.049 0.000 0.878 191 N CB 1.037 39.529 38.487 0.008 0.000 1.252 191 N HN 0.393 nan 8.380 nan 0.000 0.520 192 K N -0.756 119.696 120.400 0.087 0.000 3.096 192 K HA -0.133 4.186 4.320 -0.001 0.000 0.266 192 K C -0.443 176.262 176.600 0.174 0.000 1.043 192 K CA 0.642 57.041 56.287 0.185 0.000 0.758 192 K CB -2.101 30.522 32.500 0.206 0.000 1.260 192 K HN 0.422 nan 8.250 nan 0.000 0.481 193 V N -1.881 118.117 119.914 0.140 0.000 2.530 193 V HA 0.254 4.374 4.120 -0.001 0.000 0.282 193 V C 1.173 177.342 176.094 0.124 0.000 1.048 193 V CA -0.295 62.069 62.300 0.106 0.000 0.997 193 V CB 1.457 33.331 31.823 0.085 0.000 0.987 193 V HN 0.324 nan 8.190 nan 0.000 0.477 194 R N 3.116 123.662 120.500 0.078 0.000 2.279 194 R HA 0.291 4.631 4.340 -0.001 0.000 0.195 194 R C -0.084 176.242 176.300 0.044 0.000 0.905 194 R CA 0.529 56.665 56.100 0.061 0.000 1.044 194 R CB 0.215 30.497 30.300 -0.030 0.000 1.056 194 R HN 0.960 nan 8.270 nan 0.000 0.535 195 N N -1.312 117.410 118.700 0.035 0.000 2.853 195 N HA 0.221 4.960 4.740 -0.001 0.000 0.258 195 N C 0.243 175.771 175.510 0.031 0.000 1.444 195 N CA -0.767 52.300 53.050 0.029 0.000 0.837 195 N CB 0.526 39.022 38.487 0.014 0.000 1.489 195 N HN -0.258 nan 8.380 nan 0.000 0.529 196 I N -0.393 120.194 120.570 0.027 0.000 2.546 196 I HA -0.114 4.055 4.170 -0.001 0.000 0.255 196 I C 2.273 178.402 176.117 0.021 0.000 1.163 196 I CA 0.834 62.149 61.300 0.026 0.000 1.457 196 I CB -0.187 37.827 38.000 0.022 0.000 1.092 196 I HN 0.651 nan 8.210 nan 0.000 0.434 197 K N 1.362 121.773 120.400 0.018 0.000 2.032 197 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 197 K C 1.930 178.542 176.600 0.021 0.000 1.048 197 K CA 1.703 58.000 56.287 0.016 0.000 0.927 197 K CB 0.002 32.510 32.500 0.012 0.000 0.712 197 K HN 0.298 nan 8.250 nan 0.000 0.441 198 E N 0.408 120.622 120.200 0.023 0.000 2.070 198 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 198 E C 1.938 178.557 176.600 0.031 0.000 1.004 198 E CA 1.680 58.097 56.400 0.028 0.000 0.805 198 E CB -0.003 29.714 29.700 0.029 0.000 0.744 198 E HN 0.389 nan 8.360 nan 0.000 0.451 199 E N 0.563 120.781 120.200 0.030 0.000 2.118 199 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 199 E C 1.964 178.575 176.600 0.019 0.000 0.992 199 E CA 1.039 57.456 56.400 0.028 0.000 0.804 199 E CB 0.012 29.730 29.700 0.030 0.000 0.741 199 E HN 0.119 nan 8.360 nan 0.000 0.458 200 K N 0.354 120.764 120.400 0.016 0.000 2.062 200 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 200 K C 2.069 178.674 176.600 0.008 0.000 1.051 200 K CA 0.517 56.808 56.287 0.006 0.000 0.941 200 K CB -0.118 32.384 32.500 0.003 0.000 0.719 200 K HN 0.004 nan 8.250 nan 0.000 0.440 201 L N 1.350 122.592 121.223 0.032 0.000 2.042 201 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 201 L C 1.734 178.669 176.870 0.109 0.000 1.076 201 L CA 1.679 56.566 54.840 0.078 0.000 0.749 201 L CB -0.430 41.680 42.059 0.085 0.000 0.893 201 L HN 0.119 nan 8.230 nan 0.000 0.432 202 I N 0.068 120.673 120.570 0.058 0.000 2.127 202 I HA -0.301 3.868 4.170 -0.001 0.000 0.241 202 I C 2.473 178.591 176.117 0.002 0.000 1.075 202 I CA 1.537 62.857 61.300 0.033 0.000 1.334 202 I CB -1.275 36.731 38.000 0.010 0.000 1.040 202 I HN 0.364 nan 8.210 nan 0.000 0.405 203 K N 0.393 120.785 120.400 -0.013 0.000 2.280 203 K HA -0.194 4.125 4.320 -0.001 0.000 0.202 203 K C 1.986 178.543 176.600 -0.072 0.000 1.047 203 K CA 0.910 57.175 56.287 -0.037 0.000 0.942 203 K CB -0.108 32.376 32.500 -0.027 0.000 0.739 203 K HN 0.233 nan 8.250 nan 0.000 0.457 204 K N -0.040 120.297 120.400 -0.106 0.000 2.418 204 K HA -0.073 4.246 4.320 -0.001 0.000 0.195 204 K C 0.806 177.149 176.600 -0.428 0.000 1.035 204 K CA 0.985 57.123 56.287 -0.249 0.000 1.003 204 K CB 0.208 32.529 32.500 -0.298 0.000 0.793 204 K HN 0.265 nan 8.250 nan 0.000 0.494 205 H N -1.502 117.532 119.070 -0.060 0.000 3.205 205 H HA 0.285 4.840 4.556 -0.001 0.000 0.252 205 H C -0.565 174.695 175.328 -0.113 0.000 1.015 205 H CA -0.237 55.768 56.048 -0.073 0.000 1.192 205 H CB 1.001 30.721 29.762 -0.070 0.000 1.474 205 H HN -0.083 nan 8.280 nan 0.000 0.484 206 L N 3.107 124.301 121.223 -0.048 0.000 2.341 206 L HA 0.408 4.747 4.340 -0.001 0.000 0.278 206 L C -2.337 174.470 176.870 -0.105 0.000 1.005 206 L CA -2.233 52.514 54.840 -0.155 0.000 0.818 206 L CB 2.154 44.019 42.059 -0.323 0.000 1.259 206 L HN -0.038 nan 8.230 nan 0.000 0.418 207 P HA 0.054 nan 4.420 nan 0.000 0.272 207 P C 0.044 177.326 177.300 -0.029 0.000 1.230 207 P CA -0.284 62.792 63.100 -0.040 0.000 0.788 207 P CB 1.435 33.125 31.700 -0.016 0.000 0.949 208 E N 1.345 121.537 120.200 -0.014 0.000 2.077 208 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 208 E C 1.271 177.880 176.600 0.014 0.000 0.989 208 E CA 1.567 57.965 56.400 -0.002 0.000 0.800 208 E CB -0.422 29.277 29.700 -0.002 0.000 0.746 208 E HN 0.556 nan 8.360 nan 0.000 0.452 209 D N 0.137 120.547 120.400 0.017 0.000 2.309 209 D HA -0.154 4.486 4.640 -0.001 0.000 0.212 209 D C 1.183 177.513 176.300 0.051 0.000 0.968 209 D CA 0.817 54.832 54.000 0.026 0.000 0.882 209 D CB -0.379 40.434 40.800 0.021 0.000 0.918 209 D HN 0.118 nan 8.370 nan 0.000 0.503 210 K N -0.277 120.166 120.400 0.071 0.000 2.404 210 K HA 0.243 4.562 4.320 -0.001 0.000 0.194 210 K C 0.283 177.013 176.600 0.217 0.000 1.023 210 K CA -0.037 56.343 56.287 0.155 0.000 1.094 210 K CB 0.716 33.339 32.500 0.205 0.000 0.841 210 K HN 0.224 nan 8.250 nan 0.000 0.523 211 I N 1.797 122.437 120.570 0.117 0.000 2.330 211 I HA 0.011 4.180 4.170 -0.001 0.000 0.289 211 I C 0.683 176.848 176.117 0.080 0.000 1.001 211 I CA -0.407 60.963 61.300 0.117 0.000 1.193 211 I CB 1.478 39.512 38.000 0.056 0.000 1.345 211 I HN -0.090 nan 8.210 nan 0.000 0.461 212 L N 5.415 126.689 121.223 0.085 0.000 2.072 212 L HA 0.293 4.632 4.340 -0.001 0.000 0.205 212 L C 1.001 177.893 176.870 0.036 0.000 1.079 212 L CA 1.143 56.010 54.840 0.045 0.000 0.752 212 L CB -0.485 41.595 42.059 0.035 0.000 0.906 212 L HN 0.786 nan 8.230 nan 0.000 0.436 213 G N -2.171 106.660 108.800 0.051 0.000 2.349 213 G HA2 0.392 4.351 3.960 -0.001 0.000 0.294 213 G HA3 0.392 4.351 3.960 -0.001 0.000 0.294 213 G C -1.727 173.210 174.900 0.062 0.000 1.380 213 G CA -0.661 44.468 45.100 0.048 0.000 0.811 213 G HN -0.114 nan 8.290 nan 0.000 0.519 214 I N 0.316 120.927 120.570 0.068 0.000 2.509 214 I HA 0.515 4.684 4.170 -0.001 0.000 0.293 214 I C -0.569 175.608 176.117 0.100 0.000 1.020 214 I CA -0.874 60.474 61.300 0.079 0.000 1.088 214 I CB 2.229 40.273 38.000 0.073 0.000 1.267 214 I HN 0.243 nan 8.210 nan 0.000 0.430 215 I N 7.097 127.732 120.570 0.109 0.000 2.410 215 I HA 0.347 4.517 4.170 -0.001 0.000 0.286 215 I C -2.422 173.783 176.117 0.147 0.000 1.009 215 I CA -2.035 59.355 61.300 0.149 0.000 1.111 215 I CB 1.888 39.980 38.000 0.152 0.000 1.262 215 I HN 0.164 nan 8.210 nan 0.000 0.443 216 P HA -0.041 nan 4.420 nan 0.000 0.270 216 P C -0.967 176.457 177.300 0.206 0.000 1.223 216 P CA -0.022 63.186 63.100 0.180 0.000 0.785 216 P CB 0.385 32.186 31.700 0.168 0.000 0.923 217 Y N 2.425 122.789 120.300 0.106 0.000 2.411 217 Y HA 0.303 4.853 4.550 -0.001 0.000 0.333 217 Y C 0.069 176.057 175.900 0.146 0.000 1.186 217 Y CA 0.522 58.687 58.100 0.108 0.000 1.381 217 Y CB 0.358 38.859 38.460 0.068 0.000 1.273 217 Y HN 0.280 nan 8.280 nan 0.000 0.546 218 N N 4.375 122.828 118.700 -0.412 0.000 2.455 218 N HA 0.082 4.821 4.740 -0.001 0.000 0.285 218 N C -0.037 175.285 175.510 -0.314 0.000 1.080 218 N CA -0.360 52.580 53.050 -0.182 0.000 0.932 218 N CB 1.783 40.247 38.487 -0.039 0.000 1.610 218 N HN 0.786 nan 8.380 nan 0.000 0.493 219 E N 2.353 122.454 120.200 -0.164 0.000 2.160 219 E HA -0.007 4.342 4.350 -0.001 0.000 0.195 219 E C 1.588 178.108 176.600 -0.134 0.000 0.991 219 E CA 0.930 57.270 56.400 -0.100 0.000 0.810 219 E CB -0.010 29.691 29.700 0.002 0.000 0.742 219 E HN 0.630 nan 8.360 nan 0.000 0.466 220 L N -0.604 120.495 121.223 -0.207 0.000 2.021 220 L HA -0.256 4.083 4.340 -0.001 0.000 0.215 220 L C 2.028 178.703 176.870 -0.326 0.000 1.074 220 L CA 1.362 56.024 54.840 -0.296 0.000 0.760 220 L CB -0.454 41.342 42.059 -0.438 0.000 0.889 220 L HN 0.211 nan 8.230 nan 0.000 0.433 221 F N -0.462 119.333 119.950 -0.258 0.000 2.236 221 F HA -0.262 4.264 4.527 -0.001 0.000 0.302 221 F C 2.275 177.962 175.800 -0.189 0.000 1.073 221 F CA 1.401 59.236 58.000 -0.275 0.000 1.336 221 F CB -0.466 38.347 39.000 -0.310 0.000 1.040 221 F HN 0.026 nan 8.300 nan 0.000 0.507 222 I N -0.758 119.812 120.570 -0.000 0.000 2.339 222 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 222 I C 2.135 178.238 176.117 -0.022 0.000 1.096 222 I CA 1.003 62.301 61.300 -0.002 0.000 1.408 222 I CB -0.217 37.786 38.000 0.006 0.000 1.092 222 I HN 0.030 nan 8.210 nan 0.000 0.423 223 E N 0.361 120.531 120.200 -0.050 0.000 2.015 223 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 223 E C 2.070 178.633 176.600 -0.061 0.000 0.991 223 E CA 1.143 57.512 56.400 -0.052 0.000 0.802 223 E CB -0.104 29.557 29.700 -0.065 0.000 0.759 223 E HN 0.172 nan 8.360 nan 0.000 0.447 224 L N 1.265 122.429 121.223 -0.099 0.000 2.127 224 L HA -0.221 4.118 4.340 -0.001 0.000 0.211 224 L C 2.512 179.348 176.870 -0.058 0.000 1.089 224 L CA 1.870 56.650 54.840 -0.099 0.000 0.757 224 L CB -1.116 40.840 42.059 -0.171 0.000 0.899 224 L HN 0.173 nan 8.230 nan 0.000 0.434 225 S N 0.911 116.587 115.700 -0.040 0.000 2.368 225 S HA -0.199 4.270 4.470 -0.001 0.000 0.226 225 S C 1.361 175.958 174.600 -0.005 0.000 1.044 225 S CA 1.612 59.807 58.200 -0.008 0.000 1.062 225 S CB -0.988 62.218 63.200 0.009 0.000 0.931 225 S HN 0.376 nan 8.310 nan 0.000 0.440 226 L N 0.410 121.627 121.223 -0.009 0.000 3.064 226 L HA 0.619 4.958 4.340 -0.001 0.000 0.233 226 L C 0.438 177.302 176.870 -0.010 0.000 1.333 226 L CA -0.222 54.614 54.840 -0.006 0.000 1.140 226 L CB -0.348 41.710 42.059 -0.002 0.000 1.519 226 L HN 0.646 nan 8.230 nan 0.000 0.493 227 K N -2.316 118.075 120.400 -0.014 0.000 3.082 227 K HA 0.199 4.518 4.320 -0.001 0.000 0.273 227 K C 1.423 178.012 176.600 -0.017 0.000 2.724 227 K CA -0.005 56.272 56.287 -0.016 0.000 1.568 227 K CB -0.851 31.637 32.500 -0.021 0.000 2.962 227 K HN -0.092 nan 8.250 nan 0.000 0.414 228 G N 0.663 109.446 108.800 -0.027 0.000 2.394 228 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.214 228 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.214 228 G C 0.546 175.435 174.900 -0.018 0.000 1.176 228 G CA 1.377 46.460 45.100 -0.027 0.000 0.786 228 G HN 0.537 nan 8.290 nan 0.000 0.533 229 E N -0.845 119.343 120.200 -0.021 0.000 4.067 229 E HA -0.222 4.127 4.350 -0.001 0.000 0.346 229 E C 0.951 177.557 176.600 0.009 0.000 0.613 229 E CA 1.555 57.954 56.400 -0.001 0.000 1.252 229 E CB -1.257 28.451 29.700 0.014 0.000 1.731 229 E HN 0.594 nan 8.360 nan 0.000 0.406 230 E N 1.705 121.903 120.200 -0.004 0.000 2.594 230 E HA 0.108 4.457 4.350 -0.001 0.000 0.300 230 E C 1.623 178.211 176.600 -0.020 0.000 1.568 230 E CA 0.361 56.771 56.400 0.018 0.000 1.811 230 E CB -1.085 28.617 29.700 0.004 0.000 1.458 230 E HN 0.567 nan 8.360 nan 0.000 0.470 231 I N -2.210 118.324 120.570 -0.060 0.000 3.083 231 I HA 0.047 4.217 4.170 -0.001 0.000 0.273 231 I C 0.057 175.975 176.117 -0.331 0.000 1.297 231 I CA 0.552 61.697 61.300 -0.259 0.000 1.452 231 I CB 0.013 37.838 38.000 -0.292 0.000 1.078 231 I HN 0.176 nan 8.210 nan 0.000 0.484 232 W N 2.279 123.645 121.300 0.109 0.000 1.986 232 W HA 0.514 5.173 4.660 -0.002 0.000 0.287 232 W C 0.118 176.784 176.519 0.245 0.000 0.866 232 W CA -0.603 56.884 57.345 0.236 0.000 2.056 232 W CB 0.576 30.188 29.460 0.252 0.000 2.290 232 W HN 0.153 nan 8.180 nan 0.000 0.396 233 Q N -0.531 119.437 119.800 0.280 0.000 2.553 233 Q HA 0.243 4.582 4.340 -0.001 0.000 0.293 233 Q C 1.055 176.860 176.000 -0.325 0.000 1.038 233 Q CA -0.385 55.339 55.803 -0.132 0.000 0.777 233 Q CB 2.030 30.714 28.738 -0.089 0.000 1.487 233 Q HN 0.031 nan 8.270 nan 0.000 0.426 234 S N -0.212 115.152 115.700 -0.560 0.000 2.421 234 S HA -0.260 4.209 4.470 -0.001 0.000 0.239 234 S C 1.600 176.109 174.600 -0.151 0.000 1.054 234 S CA 2.098 60.075 58.200 -0.372 0.000 1.035 234 S CB -0.482 62.553 63.200 -0.275 0.000 0.840 234 S HN 0.828 nan 8.310 nan 0.000 0.475 235 T N 1.516 115.992 114.554 -0.130 0.000 2.822 235 T HA -0.138 4.211 4.350 -0.001 0.000 0.270 235 T C 0.677 175.327 174.700 -0.084 0.000 1.064 235 T CA 0.942 62.987 62.100 -0.092 0.000 1.131 235 T CB -0.448 68.365 68.868 -0.092 0.000 0.858 235 T HN 0.270 nan 8.240 nan 0.000 0.483 236 N N 1.160 119.824 118.700 -0.061 0.000 2.422 236 N HA 0.239 4.978 4.740 -0.001 0.000 0.266 236 N C -1.765 173.775 175.510 0.051 0.000 1.007 236 N CA -2.123 50.875 53.050 -0.086 0.000 0.941 236 N CB 2.106 40.485 38.487 -0.181 0.000 1.115 236 N HN 0.160 nan 8.380 nan 0.000 0.492 237 P HA -0.070 nan 4.420 nan 0.000 0.225 237 P C 0.592 177.995 177.300 0.171 0.000 1.148 237 P CA 0.656 63.806 63.100 0.083 0.000 0.779 237 P CB 0.326 32.049 31.700 0.038 0.000 0.780 238 A N -1.123 121.815 122.820 0.198 0.000 2.167 238 A HA -0.028 4.291 4.320 -0.001 0.000 0.214 238 A C 1.870 179.773 177.584 0.532 0.000 1.151 238 A CA 0.116 52.368 52.037 0.358 0.000 0.735 238 A CB -1.595 17.676 19.000 0.451 0.000 0.802 238 A HN 0.089 nan 8.150 nan 0.000 0.467 239 F N 0.451 120.639 119.950 0.396 0.000 2.216 239 F HA -0.167 4.360 4.527 -0.001 0.000 0.300 239 F C 2.105 178.050 175.800 0.242 0.000 1.085 239 F CA 1.724 59.953 58.000 0.382 0.000 1.326 239 F CB 0.037 39.203 39.000 0.276 0.000 1.027 239 F HN 0.067 nan 8.300 nan 0.000 0.497 240 V N 0.585 120.726 119.914 0.378 0.000 2.332 240 V HA -0.350 3.770 4.120 -0.001 0.000 0.248 240 V C 2.174 178.397 176.094 0.214 0.000 1.055 240 V CA 2.167 64.630 62.300 0.272 0.000 1.038 240 V CB -0.802 31.143 31.823 0.203 0.000 0.651 240 V HN 0.404 nan 8.190 nan 0.000 0.450 241 N N -0.060 118.752 118.700 0.187 0.000 2.188 241 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 241 N C 1.773 177.313 175.510 0.050 0.000 1.018 241 N CA 1.296 54.428 53.050 0.136 0.000 0.858 241 N CB -0.249 38.341 38.487 0.172 0.000 0.989 241 N HN 0.352 nan 8.380 nan 0.000 0.426 242 L N 1.169 122.366 121.223 -0.045 0.000 2.046 242 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 242 L C 2.375 179.123 176.870 -0.203 0.000 1.077 242 L CA 1.779 56.456 54.840 -0.272 0.000 0.747 242 L CB -0.985 40.646 42.059 -0.714 0.000 0.896 242 L HN 0.237 nan 8.230 nan 0.000 0.432 243 H N -0.692 118.221 119.070 -0.262 0.000 2.319 243 H HA -0.194 4.362 4.556 -0.001 0.000 0.297 243 H C 1.808 177.149 175.328 0.022 0.000 1.097 243 H CA 2.375 58.379 56.048 -0.073 0.000 1.285 243 H CB -0.224 29.555 29.762 0.029 0.000 1.368 243 H HN 0.395 nan 8.280 nan 0.000 0.495 244 D N 0.388 120.748 120.400 -0.067 0.000 2.092 244 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 244 D C 2.517 178.756 176.300 -0.103 0.000 0.994 244 D CA 1.617 55.553 54.000 -0.106 0.000 0.828 244 D CB -0.389 40.432 40.800 0.034 0.000 0.963 244 D HN 0.488 nan 8.370 nan 0.000 0.450 245 I N 0.171 120.713 120.570 -0.046 0.000 2.118 245 I HA -0.343 3.826 4.170 -0.001 0.000 0.241 245 I C 2.410 178.520 176.117 -0.011 0.000 1.070 245 I CA 1.214 62.498 61.300 -0.026 0.000 1.327 245 I CB -0.380 37.604 38.000 -0.028 0.000 1.034 245 I HN 0.016 nan 8.210 nan 0.000 0.405 246 Y N 1.783 121.978 120.300 -0.175 0.000 2.097 246 Y HA -0.346 4.203 4.550 -0.002 0.000 0.282 246 Y C 2.667 178.481 175.900 -0.143 0.000 1.152 246 Y CA 1.899 59.905 58.100 -0.157 0.000 1.136 246 Y CB -0.673 37.683 38.460 -0.174 0.000 0.975 246 Y HN 0.145 nan 8.280 nan 0.000 0.498 247 Q N 0.488 120.095 119.800 -0.321 0.000 2.061 247 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 247 Q C 2.337 178.187 176.000 -0.250 0.000 0.984 247 Q CA 2.263 57.833 55.803 -0.388 0.000 0.846 247 Q CB -0.417 28.080 28.738 -0.402 0.000 0.902 247 Q HN 0.430 nan 8.270 nan 0.000 0.421 248 K N 0.050 120.352 120.400 -0.164 0.000 2.097 248 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 248 K C 1.859 178.406 176.600 -0.089 0.000 1.049 248 K CA 0.976 57.205 56.287 -0.098 0.000 0.933 248 K CB -0.483 31.985 32.500 -0.054 0.000 0.717 248 K HN 0.315 nan 8.250 nan 0.000 0.442 249 L N 0.575 121.743 121.223 -0.092 0.000 2.017 249 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 249 L C 1.998 178.814 176.870 -0.089 0.000 1.073 249 L CA 1.515 56.321 54.840 -0.057 0.000 0.745 249 L CB -0.183 41.881 42.059 0.008 0.000 0.894 249 L HN 0.192 nan 8.230 nan 0.000 0.432 250 R N -0.407 119.976 120.500 -0.195 0.000 2.235 250 R HA -0.081 4.258 4.340 -0.001 0.000 0.213 250 R C 2.152 178.382 176.300 -0.116 0.000 1.059 250 R CA 0.667 56.660 56.100 -0.178 0.000 0.997 250 R CB -0.261 29.845 30.300 -0.324 0.000 0.884 250 R HN 0.469 nan 8.270 nan 0.000 0.462 251 L N 1.213 122.370 121.223 -0.109 0.000 2.109 251 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 251 L C 1.679 178.521 176.870 -0.045 0.000 1.086 251 L CA 1.687 56.483 54.840 -0.073 0.000 0.760 251 L CB -0.059 41.961 42.059 -0.066 0.000 0.910 251 L HN 0.260 nan 8.230 nan 0.000 0.437 252 E N -1.261 118.915 120.200 -0.039 0.000 2.170 252 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 252 E C 1.903 178.495 176.600 -0.013 0.000 0.981 252 E CA 0.606 56.994 56.400 -0.020 0.000 0.830 252 E CB 0.343 30.035 29.700 -0.013 0.000 0.775 252 E HN 0.328 nan 8.360 nan 0.000 0.470 253 V N 0.227 120.133 119.914 -0.014 0.000 2.686 253 V HA 0.258 4.377 4.120 -0.001 0.000 0.213 253 V C 1.041 177.137 176.094 0.004 0.000 1.163 253 V CA 1.027 63.329 62.300 0.003 0.000 1.208 253 V CB 0.158 31.993 31.823 0.020 0.000 0.840 253 V HN 0.357 nan 8.190 nan 0.000 0.505 254 G N 0.000 108.804 108.800 0.006 0.000 5.446 254 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 254 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 254 G CA 0.000 45.102 45.100 0.004 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925