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_B 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 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.240 0.000 1.302 2 K N 6.095 126.476 120.400 -0.031 0.000 2.559 2 K HA 0.690 5.014 4.320 0.005 0.000 0.249 2 K C -1.444 175.214 176.600 0.096 0.000 0.958 2 K CA -0.260 56.023 56.287 -0.007 0.000 0.901 2 K CB 1.517 34.088 32.500 0.119 0.000 1.124 2 K HN 0.803 nan 8.250 nan 0.000 0.437 3 L N 1.338 122.597 121.223 0.062 0.000 2.346 3 L HA 0.753 5.096 4.340 0.005 0.000 0.274 3 L C -0.160 176.809 176.870 0.164 0.000 1.007 3 L CA -1.155 53.741 54.840 0.095 0.000 0.818 3 L CB 2.055 44.135 42.059 0.034 0.000 1.284 3 L HN 0.558 nan 8.230 nan 0.000 0.424 4 A N 2.708 125.606 122.820 0.131 0.000 2.343 4 A HA 0.804 5.127 4.320 0.005 0.000 0.316 4 A C -1.004 176.609 177.584 0.047 0.000 1.104 4 A CA -0.496 51.610 52.037 0.116 0.000 0.768 4 A CB 1.640 20.680 19.000 0.066 0.000 1.213 4 A HN 0.380 nan 8.150 nan 0.000 0.456 5 V N 1.567 121.508 119.914 0.045 0.000 2.487 5 V HA 0.788 4.911 4.120 0.005 0.000 0.298 5 V C 0.269 176.374 176.094 0.019 0.000 1.028 5 V CA -0.054 62.258 62.300 0.021 0.000 0.860 5 V CB 1.224 33.065 31.823 0.030 0.000 0.991 5 V HN 1.353 nan 8.190 nan 0.000 0.427 6 A N 3.325 126.142 122.820 -0.004 0.000 2.498 6 A HA 1.074 5.397 4.320 0.005 0.000 0.298 6 A C -0.134 177.445 177.584 -0.008 0.000 1.075 6 A CA -0.124 51.912 52.037 -0.002 0.000 0.714 6 A CB 2.270 21.261 19.000 -0.014 0.000 1.299 6 A HN 1.572 nan 8.150 nan 0.000 0.407 7 G N 0.100 108.904 108.800 0.006 0.000 2.368 7 G HA2 0.464 4.427 3.960 0.005 0.000 0.293 7 G HA3 0.464 4.427 3.960 0.005 0.000 0.293 7 G C -1.306 173.604 174.900 0.017 0.000 1.467 7 G CA -0.703 44.404 45.100 0.010 0.000 0.804 7 G HN 0.792 nan 8.290 nan 0.000 0.535 8 K N 0.063 120.474 120.400 0.018 0.000 2.237 8 K HA 0.538 4.861 4.320 0.005 0.000 0.270 8 K C 1.027 177.639 176.600 0.020 0.000 1.015 8 K CA 0.153 56.450 56.287 0.017 0.000 0.949 8 K CB 0.563 33.072 32.500 0.016 0.000 0.976 8 K HN 0.851 nan 8.250 nan 0.000 0.472 9 G N 0.964 109.775 108.800 0.019 0.000 2.224 9 G HA2 0.267 4.230 3.960 0.005 0.000 0.239 9 G HA3 0.267 4.230 3.960 0.005 0.000 0.239 9 G C 0.834 175.747 174.900 0.022 0.000 1.240 9 G CA 0.319 45.432 45.100 0.022 0.000 0.896 9 G HN 0.966 nan 8.290 nan 0.000 0.496 10 G N 0.507 109.321 108.800 0.024 0.000 2.194 10 G HA2 -0.282 3.681 3.960 0.005 0.000 0.236 10 G HA3 -0.282 3.681 3.960 0.005 0.000 0.236 10 G C 1.196 176.111 174.900 0.025 0.000 0.987 10 G CA 0.645 45.760 45.100 0.025 0.000 0.635 10 G HN 1.435 nan 8.290 nan 0.000 0.520 11 V N 0.870 120.799 119.914 0.024 0.000 3.306 11 V HA 0.449 4.572 4.120 0.005 0.000 0.264 11 V C 2.015 178.116 176.094 0.013 0.000 1.149 11 V CA 2.512 64.826 62.300 0.024 0.000 1.143 11 V CB -0.273 31.567 31.823 0.029 0.000 0.767 11 V HN 2.210 nan 8.190 nan 0.000 0.476 12 G N 1.330 110.135 108.800 0.010 0.000 2.171 12 G HA2 -0.267 3.696 3.960 0.005 0.000 0.238 12 G HA3 -0.267 3.696 3.960 0.005 0.000 0.238 12 G C 0.935 175.847 174.900 0.021 0.000 1.039 12 G CA 0.554 45.650 45.100 -0.006 0.000 0.759 12 G HN 0.566 nan 8.290 nan 0.000 0.501 13 K N -0.146 120.274 120.400 0.034 0.000 2.296 13 K HA 0.033 4.357 4.320 0.005 0.000 0.200 13 K C 1.783 178.422 176.600 0.066 0.000 1.048 13 K CA 1.880 58.194 56.287 0.046 0.000 0.966 13 K CB -0.611 31.910 32.500 0.034 0.000 0.754 13 K HN 0.284 nan 8.250 nan 0.000 0.466 14 T N 1.295 115.890 114.554 0.068 0.000 2.812 14 T HA -0.059 4.294 4.350 0.005 0.000 0.264 14 T C 1.669 176.451 174.700 0.137 0.000 1.042 14 T CA 1.979 64.130 62.100 0.085 0.000 1.140 14 T CB -0.354 68.558 68.868 0.073 0.000 0.870 14 T HN 0.363 nan 8.240 nan 0.000 0.445 15 T N 1.934 116.575 114.554 0.145 0.000 2.759 15 T HA -0.081 4.272 4.350 0.005 0.000 0.269 15 T C 2.141 177.099 174.700 0.429 0.000 1.042 15 T CA 0.877 63.131 62.100 0.256 0.000 1.140 15 T CB -0.497 68.427 68.868 0.094 0.000 0.864 15 T HN 0.131 nan 8.240 nan 0.000 0.455 16 V N 1.468 121.530 119.914 0.246 0.000 2.307 16 V HA -0.127 3.996 4.120 0.005 0.000 0.245 16 V C 2.869 179.021 176.094 0.096 0.000 1.045 16 V CA 1.645 64.054 62.300 0.182 0.000 1.024 16 V CB -1.159 30.718 31.823 0.091 0.000 0.651 16 V HN 0.522 nan 8.190 nan 0.000 0.449 17 A N 0.040 122.916 122.820 0.094 0.000 1.883 17 A HA -0.164 4.159 4.320 0.005 0.000 0.217 17 A C 2.427 180.051 177.584 0.066 0.000 1.186 17 A CA 2.243 54.316 52.037 0.060 0.000 0.624 17 A CB -0.868 18.170 19.000 0.062 0.000 0.822 17 A HN 0.579 nan 8.150 nan 0.000 0.444 18 A N -0.544 122.362 122.820 0.144 0.000 1.908 18 A HA 0.093 4.417 4.320 0.005 0.000 0.218 18 A C 2.426 180.083 177.584 0.121 0.000 1.181 18 A CA 2.038 54.181 52.037 0.177 0.000 0.627 18 A CB -1.413 17.756 19.000 0.280 0.000 0.818 18 A HN 0.752 nan 8.150 nan 0.000 0.445 19 G N -0.220 108.592 108.800 0.019 0.000 2.421 19 G HA2 -0.155 3.808 3.960 0.005 0.000 0.216 19 G HA3 -0.155 3.808 3.960 0.005 0.000 0.216 19 G C 1.541 176.169 174.900 -0.452 0.000 1.171 19 G CA 0.991 45.642 45.100 -0.747 0.000 0.775 19 G HN 0.432 nan 8.290 nan 0.000 0.543 20 L N 0.071 121.132 121.223 -0.271 0.000 2.083 20 L HA -0.038 4.305 4.340 0.005 0.000 0.209 20 L C 2.852 179.636 176.870 -0.143 0.000 1.083 20 L CA 0.642 55.373 54.840 -0.182 0.000 0.752 20 L CB -0.382 41.645 42.059 -0.052 0.000 0.899 20 L HN 0.225 nan 8.230 nan 0.000 0.433 21 I N -0.404 120.119 120.570 -0.079 0.000 2.163 21 I HA -0.259 3.914 4.170 0.005 0.000 0.240 21 I C 2.572 178.661 176.117 -0.046 0.000 1.081 21 I CA 1.047 62.322 61.300 -0.042 0.000 1.353 21 I CB -0.321 37.680 38.000 0.001 0.000 1.054 21 I HN 0.193 nan 8.210 nan 0.000 0.407 22 K N 0.927 121.308 120.400 -0.032 0.000 2.074 22 K HA -0.144 4.179 4.320 0.005 0.000 0.209 22 K C 2.008 178.583 176.600 -0.041 0.000 1.048 22 K CA 1.638 57.927 56.287 0.003 0.000 0.926 22 K CB -0.681 31.864 32.500 0.075 0.000 0.713 22 K HN 0.385 nan 8.250 nan 0.000 0.444 23 I N 1.756 122.238 120.570 -0.148 0.000 2.142 23 I HA -0.273 3.900 4.170 0.005 0.000 0.240 23 I C 2.495 178.410 176.117 -0.337 0.000 1.078 23 I CA 1.398 62.535 61.300 -0.272 0.000 1.343 23 I CB -0.393 37.275 38.000 -0.552 0.000 1.046 23 I HN 0.146 nan 8.210 nan 0.000 0.405 24 M N 0.162 119.556 119.600 -0.343 0.000 2.549 24 M HA 0.056 4.539 4.480 0.005 0.000 0.260 24 M C 2.267 178.650 176.300 0.138 0.000 1.076 24 M CA 1.444 56.719 55.300 -0.041 0.000 1.090 24 M CB -0.794 31.913 32.600 0.178 0.000 1.418 24 M HN 0.140 nan 8.290 nan 0.000 0.486 25 A N 1.848 124.692 122.820 0.040 0.000 1.948 25 A HA -0.171 4.152 4.320 0.005 0.000 0.220 25 A C 2.407 180.038 177.584 0.078 0.000 1.177 25 A CA 2.326 54.404 52.037 0.068 0.000 0.636 25 A CB -0.921 18.099 19.000 0.034 0.000 0.815 25 A HN 0.740 nan 8.150 nan 0.000 0.449 26 S N -1.229 114.499 115.700 0.047 0.000 2.593 26 S HA 0.029 4.502 4.470 0.005 0.000 0.217 26 S C 0.693 175.308 174.600 0.024 0.000 0.966 26 S CA 0.705 58.924 58.200 0.033 0.000 0.914 26 S CB 0.018 63.229 63.200 0.018 0.000 0.776 26 S HN 0.515 nan 8.310 nan 0.000 0.523 27 D N -0.203 120.224 120.400 0.046 0.000 2.417 27 D HA 0.235 4.878 4.640 0.005 0.000 0.207 27 D C -0.663 175.435 176.300 -0.337 0.000 1.075 27 D CA 0.381 54.313 54.000 -0.113 0.000 0.851 27 D CB 0.329 41.071 40.800 -0.098 0.000 0.976 27 D HN 0.419 nan 8.370 nan 0.000 0.505 28 Y N 0.337 120.658 120.300 0.035 0.000 2.536 28 Y HA 0.154 4.707 4.550 0.005 0.000 0.347 28 Y C 0.872 176.778 175.900 0.010 0.000 1.000 28 Y CA -1.264 56.850 58.100 0.024 0.000 1.051 28 Y CB 1.353 39.828 38.460 0.025 0.000 1.259 28 Y HN -0.273 nan 8.280 nan 0.000 0.468 29 D N -0.365 120.127 120.400 0.154 0.000 2.371 29 D HA 0.037 4.680 4.640 0.005 0.000 0.221 29 D C -0.004 176.341 176.300 0.074 0.000 0.986 29 D CA 0.727 54.776 54.000 0.082 0.000 0.899 29 D CB 0.389 41.221 40.800 0.053 0.000 0.902 29 D HN 0.288 nan 8.370 nan 0.000 0.530 30 K N -0.406 120.044 120.400 0.084 0.000 2.610 30 K HA 0.459 4.782 4.320 0.005 0.000 0.267 30 K C -2.286 174.271 176.600 -0.073 0.000 0.943 30 K CA -0.521 55.766 56.287 -0.001 0.000 0.862 30 K CB 1.019 33.481 32.500 -0.063 0.000 1.376 30 K HN 0.049 nan 8.250 nan 0.000 0.412 31 I N 4.008 124.501 120.570 -0.129 0.000 2.533 31 I HA 0.340 4.514 4.170 0.005 0.000 0.290 31 I C -1.071 174.922 176.117 -0.207 0.000 1.056 31 I CA -0.999 60.212 61.300 -0.149 0.000 1.057 31 I CB 1.730 39.691 38.000 -0.066 0.000 1.240 31 I HN 0.564 nan 8.210 nan 0.000 0.423 32 Y N 4.538 124.801 120.300 -0.062 0.000 2.518 32 Y HA 0.489 5.043 4.550 0.006 0.000 0.344 32 Y C 0.649 176.523 175.900 -0.043 0.000 0.982 32 Y CA -0.563 57.516 58.100 -0.034 0.000 1.234 32 Y CB 1.288 39.678 38.460 -0.117 0.000 1.114 32 Y HN 0.577 nan 8.280 nan 0.000 0.515 33 A N 4.218 127.114 122.820 0.126 0.000 2.310 33 A HA 0.582 4.905 4.320 0.005 0.000 0.300 33 A C -0.720 176.909 177.584 0.075 0.000 1.269 33 A CA -0.513 51.563 52.037 0.065 0.000 0.909 33 A CB -0.141 18.881 19.000 0.036 0.000 1.144 33 A HN 0.485 nan 8.150 nan 0.000 0.540 34 V N 3.878 123.817 119.914 0.043 0.000 2.328 34 V HA 0.173 4.296 4.120 0.005 0.000 0.278 34 V C -0.131 175.961 176.094 -0.005 0.000 1.021 34 V CA -0.708 61.602 62.300 0.016 0.000 0.838 34 V CB 1.387 33.201 31.823 -0.016 0.000 0.999 34 V HN 0.877 nan 8.190 nan 0.000 0.447 35 D N 4.413 124.809 120.400 -0.008 0.000 2.374 35 D HA 0.194 4.838 4.640 0.005 0.000 0.240 35 D C 1.014 177.286 176.300 -0.046 0.000 1.229 35 D CA 0.119 54.115 54.000 -0.006 0.000 0.895 35 D CB 1.503 42.309 40.800 0.011 0.000 1.046 35 D HN 0.675 nan 8.370 nan 0.000 0.498 36 G N 2.864 111.629 108.800 -0.058 0.000 3.371 36 G HA2 0.022 3.985 3.960 0.005 0.000 0.248 36 G HA3 0.022 3.985 3.960 0.005 0.000 0.248 36 G C 0.109 175.076 174.900 0.112 0.000 1.161 36 G CA -0.305 44.718 45.100 -0.127 0.000 0.796 36 G HN 0.426 nan 8.290 nan 0.000 0.539 37 D N -0.446 120.002 120.400 0.080 0.000 2.575 37 D HA 0.351 4.994 4.640 0.005 0.000 0.250 37 D C -2.062 174.276 176.300 0.063 0.000 1.279 37 D CA -1.954 52.099 54.000 0.087 0.000 0.925 37 D CB 2.524 43.364 40.800 0.068 0.000 1.261 37 D HN -0.119 nan 8.370 nan 0.000 0.567 38 P HA 0.032 nan 4.420 nan 0.000 0.222 38 P C 0.423 177.746 177.300 0.038 0.000 1.153 38 P CA 0.496 63.623 63.100 0.045 0.000 0.798 38 P CB 0.420 32.143 31.700 0.038 0.000 0.796 39 D N -1.190 119.231 120.400 0.036 0.000 2.371 39 D HA 0.034 4.678 4.640 0.005 0.000 0.221 39 D C 0.283 176.603 176.300 0.034 0.000 0.986 39 D CA 1.009 55.027 54.000 0.031 0.000 0.899 39 D CB -0.002 40.814 40.800 0.027 0.000 0.902 39 D HN 0.110 nan 8.370 nan 0.000 0.530 40 S N -0.848 114.875 115.700 0.039 0.000 2.546 40 S HA 0.312 4.785 4.470 0.005 0.000 0.274 40 S C -1.075 173.551 174.600 0.043 0.000 1.121 40 S CA -0.803 57.421 58.200 0.041 0.000 0.887 40 S CB 2.575 65.800 63.200 0.042 0.000 1.094 40 S HN 0.175 nan 8.310 nan 0.000 0.474 41 C N 4.510 123.836 119.300 0.043 0.000 2.223 41 C HA 0.434 4.898 4.460 0.005 0.000 0.324 41 C C 1.811 176.827 174.990 0.044 0.000 1.196 41 C CA -0.530 58.513 59.018 0.042 0.000 1.628 41 C CB -1.786 25.978 27.740 0.040 0.000 2.229 41 C HN 1.006 nan 8.230 nan 0.000 0.486 42 L N 4.730 125.979 121.223 0.043 0.000 2.056 42 L HA 0.061 4.404 4.340 0.005 0.000 0.207 42 L C 2.344 179.240 176.870 0.042 0.000 1.078 42 L CA 2.228 57.098 54.840 0.050 0.000 0.749 42 L CB -0.603 41.481 42.059 0.043 0.000 0.901 42 L HN 0.997 nan 8.230 nan 0.000 0.433 43 G N -1.020 107.794 108.800 0.023 0.000 2.459 43 G HA2 -0.316 3.648 3.960 0.005 0.000 0.217 43 G HA3 -0.316 3.648 3.960 0.005 0.000 0.217 43 G C 1.403 176.309 174.900 0.010 0.000 1.183 43 G CA 0.543 45.647 45.100 0.006 0.000 0.776 43 G HN 0.409 nan 8.290 nan 0.000 0.552 44 Q N -0.486 119.322 119.800 0.013 0.000 2.084 44 Q HA -0.091 4.252 4.340 0.005 0.000 0.202 44 Q C 2.858 178.874 176.000 0.027 0.000 0.978 44 Q CA 1.727 57.536 55.803 0.010 0.000 0.844 44 Q CB -0.243 28.502 28.738 0.013 0.000 0.898 44 Q HN 0.436 nan 8.270 nan 0.000 0.426 45 T N 0.852 115.434 114.554 0.048 0.000 2.929 45 T HA -0.090 4.263 4.350 0.005 0.000 0.271 45 T C 1.240 176.002 174.700 0.104 0.000 1.085 45 T CA 0.588 62.733 62.100 0.076 0.000 1.125 45 T CB 0.016 68.945 68.868 0.102 0.000 0.874 45 T HN 0.049 nan 8.240 nan 0.000 0.494 46 L N 0.284 121.556 121.223 0.083 0.000 2.591 46 L HA 0.349 4.692 4.340 0.005 0.000 0.228 46 L C 1.873 178.778 176.870 0.060 0.000 1.133 46 L CA 0.802 55.695 54.840 0.089 0.000 0.880 46 L CB -0.834 41.261 42.059 0.060 0.000 1.033 46 L HN 0.485 nan 8.230 nan 0.000 0.450 47 G N -1.417 107.406 108.800 0.037 0.000 2.184 47 G HA2 -0.196 3.767 3.960 0.005 0.000 0.206 47 G HA3 -0.196 3.767 3.960 0.005 0.000 0.206 47 G C 0.372 175.268 174.900 -0.007 0.000 0.995 47 G CA -0.078 45.030 45.100 0.014 0.000 0.651 47 G HN 0.206 nan 8.290 nan 0.000 0.511 48 L N 2.380 123.596 121.223 -0.013 0.000 2.439 48 L HA 0.492 4.835 4.340 0.005 0.000 0.269 48 L C 1.627 178.469 176.870 -0.048 0.000 1.179 48 L CA 0.085 54.903 54.840 -0.036 0.000 0.828 48 L CB 1.084 43.115 42.059 -0.047 0.000 1.106 48 L HN 0.470 nan 8.230 nan 0.000 0.467 49 S N 2.102 117.761 115.700 -0.068 0.000 2.589 49 S HA 0.064 4.537 4.470 0.005 0.000 0.265 49 S C 1.075 175.606 174.600 -0.114 0.000 1.342 49 S CA -0.490 57.663 58.200 -0.078 0.000 1.005 49 S CB 0.882 64.029 63.200 -0.089 0.000 0.909 49 S HN 0.678 nan 8.310 nan 0.000 0.555 50 I N 0.455 120.964 120.570 -0.102 0.000 2.361 50 I HA -0.151 4.022 4.170 0.005 0.000 0.251 50 I C 2.005 177.889 176.117 -0.388 0.000 1.133 50 I CA 1.620 62.855 61.300 -0.108 0.000 1.413 50 I CB -0.235 37.768 38.000 0.006 0.000 1.073 50 I HN 0.764 nan 8.210 nan 0.000 0.424 51 E N 0.942 120.856 120.200 -0.476 0.000 2.106 51 E HA -0.222 4.131 4.350 0.005 0.000 0.192 51 E C 1.985 178.141 176.600 -0.739 0.000 0.984 51 E CA 1.449 57.302 56.400 -0.911 0.000 0.806 51 E CB -0.159 29.312 29.700 -0.381 0.000 0.750 51 E HN 0.592 nan 8.360 nan 0.000 0.458 52 E N 0.351 120.331 120.200 -0.367 0.000 2.208 52 E HA -0.054 4.299 4.350 0.005 0.000 0.193 52 E C 1.929 178.412 176.600 -0.194 0.000 0.988 52 E CA 0.753 57.019 56.400 -0.223 0.000 0.828 52 E CB -0.054 29.566 29.700 -0.133 0.000 0.763 52 E HN 0.267 nan 8.360 nan 0.000 0.478 53 A N 1.483 124.177 122.820 -0.210 0.000 1.854 53 A HA -0.170 4.153 4.320 0.005 0.000 0.214 53 A C 2.100 179.671 177.584 -0.023 0.000 1.192 53 A CA 1.336 53.315 52.037 -0.096 0.000 0.611 53 A CB -0.797 18.172 19.000 -0.051 0.000 0.832 53 A HN 0.471 nan 8.150 nan 0.000 0.442 54 Y N -1.263 119.038 120.300 0.001 0.000 2.509 54 Y HA 0.398 4.951 4.550 0.005 0.000 0.293 54 Y C 2.061 177.965 175.900 0.005 0.000 1.133 54 Y CA -0.029 58.074 58.100 0.005 0.000 1.283 54 Y CB -1.179 37.284 38.460 0.006 0.000 1.001 54 Y HN 0.182 nan 8.280 nan 0.000 0.555 55 A N 1.254 124.160 122.820 0.143 0.000 2.168 55 A HA 0.123 4.446 4.320 0.005 0.000 0.215 55 A C 1.065 178.697 177.584 0.080 0.000 1.152 55 A CA 0.347 52.464 52.037 0.134 0.000 0.716 55 A CB -0.966 18.043 19.000 0.015 0.000 0.794 55 A HN 0.464 nan 8.150 nan 0.000 0.465 56 I N 2.235 122.837 120.570 0.053 0.000 2.276 56 I HA 0.062 4.235 4.170 0.005 0.000 0.290 56 I C -0.230 175.926 176.117 0.065 0.000 1.109 56 I CA -0.374 60.945 61.300 0.031 0.000 1.229 56 I CB 0.362 38.351 38.000 -0.020 0.000 1.452 56 I HN -0.041 nan 8.210 nan 0.000 0.497 57 T N 7.181 121.783 114.554 0.080 0.000 2.822 57 T HA 0.033 4.387 4.350 0.005 0.000 0.288 57 T C -2.142 172.607 174.700 0.082 0.000 0.991 57 T CA -0.571 61.579 62.100 0.083 0.000 1.176 57 T CB -0.260 68.658 68.868 0.084 0.000 0.951 57 T HN 0.293 nan 8.240 nan 0.000 0.526 58 P HA 0.082 nan 4.420 nan 0.000 0.266 58 P C 0.888 178.237 177.300 0.081 0.000 1.195 58 P CA -0.477 62.661 63.100 0.064 0.000 0.768 58 P CB 0.452 32.181 31.700 0.048 0.000 0.838 59 L N 3.698 124.975 121.223 0.090 0.000 2.043 59 L HA -0.191 4.152 4.340 0.005 0.000 0.212 59 L C 2.008 178.990 176.870 0.187 0.000 1.075 59 L CA 1.723 56.654 54.840 0.151 0.000 0.752 59 L CB -1.193 40.897 42.059 0.052 0.000 0.891 59 L HN 0.435 nan 8.230 nan 0.000 0.432 60 I N -0.851 119.786 120.570 0.111 0.000 2.493 60 I HA -0.206 3.967 4.170 0.005 0.000 0.254 60 I C 1.865 178.003 176.117 0.036 0.000 1.160 60 I CA 1.138 62.485 61.300 0.078 0.000 1.445 60 I CB -0.045 37.968 38.000 0.023 0.000 1.086 60 I HN 0.181 nan 8.210 nan 0.000 0.433 61 E N -0.354 119.866 120.200 0.033 0.000 2.419 61 E HA 0.183 4.536 4.350 0.005 0.000 0.190 61 E C 0.582 177.185 176.600 0.006 0.000 1.040 61 E CA 0.066 56.475 56.400 0.016 0.000 0.900 61 E CB -0.137 29.574 29.700 0.018 0.000 1.054 61 E HN 0.374 nan 8.360 nan 0.000 0.462 62 M N 0.729 120.323 119.600 -0.010 0.000 3.652 62 M HA 0.124 4.607 4.480 0.005 0.000 0.208 62 M C 0.756 176.980 176.300 -0.126 0.000 1.307 62 M CA -0.178 55.092 55.300 -0.050 0.000 1.524 62 M CB 0.219 32.788 32.600 -0.052 0.000 1.067 62 M HN -0.153 nan 8.290 nan 0.000 0.590 63 K N 0.974 121.330 120.400 -0.074 0.000 2.030 63 K HA -0.230 4.093 4.320 0.005 0.000 0.222 63 K C 1.251 177.790 176.600 -0.102 0.000 1.056 63 K CA 2.097 58.339 56.287 -0.076 0.000 0.957 63 K CB -0.294 32.187 32.500 -0.030 0.000 0.727 63 K HN 0.373 nan 8.250 nan 0.000 0.452 64 D N -0.103 120.255 120.400 -0.071 0.000 2.106 64 D HA -0.189 4.455 4.640 0.005 0.000 0.191 64 D C 1.995 178.235 176.300 -0.100 0.000 0.997 64 D CA 1.428 55.391 54.000 -0.061 0.000 0.834 64 D CB -0.313 40.471 40.800 -0.026 0.000 0.956 64 D HN 0.280 nan 8.370 nan 0.000 0.448 65 E N 0.275 120.391 120.200 -0.141 0.000 2.110 65 E HA -0.099 4.254 4.350 0.005 0.000 0.193 65 E C 2.148 178.495 176.600 -0.421 0.000 0.988 65 E CA 0.614 56.891 56.400 -0.205 0.000 0.804 65 E CB -0.288 29.304 29.700 -0.180 0.000 0.745 65 E HN 0.315 nan 8.360 nan 0.000 0.458 66 I N 0.818 121.062 120.570 -0.542 0.000 2.090 66 I HA -0.329 3.844 4.170 0.005 0.000 0.236 66 I C 2.668 178.638 176.117 -0.245 0.000 1.064 66 I CA 1.885 62.845 61.300 -0.566 0.000 1.324 66 I CB -0.501 37.270 38.000 -0.381 0.000 1.044 66 I HN 0.188 nan 8.210 nan 0.000 0.399 67 R N 1.340 121.752 120.500 -0.147 0.000 2.127 67 R HA -0.247 4.096 4.340 0.005 0.000 0.238 67 R C 1.971 178.237 176.300 -0.057 0.000 1.134 67 R CA 1.950 58.006 56.100 -0.073 0.000 0.975 67 R CB -0.712 29.559 30.300 -0.049 0.000 0.865 67 R HN 0.520 nan 8.270 nan 0.000 0.447 68 E N 1.284 121.442 120.200 -0.069 0.000 2.001 68 E HA -0.178 4.175 4.350 0.005 0.000 0.193 68 E C 1.427 178.019 176.600 -0.013 0.000 0.994 68 E CA 0.956 57.337 56.400 -0.032 0.000 0.815 68 E CB 0.040 29.727 29.700 -0.022 0.000 0.770 68 E HN 0.150 nan 8.360 nan 0.000 0.453 69 K N -0.008 120.381 120.400 -0.018 0.000 2.293 69 K HA -0.122 4.201 4.320 0.005 0.000 0.204 69 K C 1.678 178.311 176.600 0.054 0.000 1.045 69 K CA 1.644 57.960 56.287 0.048 0.000 0.933 69 K CB -0.460 32.108 32.500 0.112 0.000 0.736 69 K HN 0.430 nan 8.250 nan 0.000 0.463 70 T N -2.159 112.407 114.554 0.020 0.000 3.275 70 T HA 0.439 4.792 4.350 0.005 0.000 0.265 70 T C 0.470 175.180 174.700 0.017 0.000 0.978 70 T CA -0.027 62.092 62.100 0.032 0.000 0.923 70 T CB 0.196 69.086 68.868 0.036 0.000 1.126 70 T HN 0.303 nan 8.240 nan 0.000 0.538 71 G N 1.172 109.980 108.800 0.014 0.000 2.825 71 G HA2 -0.059 3.904 3.960 0.005 0.000 0.686 71 G HA3 -0.059 3.904 3.960 0.005 0.000 0.686 71 G C -1.087 173.814 174.900 0.001 0.000 1.362 71 G CA -0.450 44.656 45.100 0.009 0.000 0.975 71 G HN 0.620 nan 8.290 nan 0.000 0.594 72 D N 1.355 121.755 120.400 0.000 0.000 2.362 72 D HA 0.651 5.294 4.640 0.005 0.000 0.247 72 D C 1.141 177.439 176.300 -0.003 0.000 1.050 72 D CA 1.322 55.319 54.000 -0.004 0.000 0.839 72 D CB 1.271 42.068 40.800 -0.005 0.000 1.283 72 D HN 1.837 nan 8.370 nan 0.000 0.477 73 G N 3.220 112.017 108.800 -0.005 0.000 3.226 73 G HA2 -0.272 3.691 3.960 0.005 0.000 0.270 73 G HA3 -0.272 3.691 3.960 0.005 0.000 0.270 73 G C 0.868 175.765 174.900 -0.005 0.000 1.592 73 G CA 0.554 45.651 45.100 -0.005 0.000 1.055 73 G HN 0.775 nan 8.290 nan 0.000 0.582 74 G N 0.349 109.147 108.800 -0.003 0.000 2.599 74 G HA2 0.488 4.451 3.960 0.005 0.000 0.210 74 G HA3 0.488 4.451 3.960 0.005 0.000 0.210 74 G C 0.704 175.604 174.900 -0.001 0.000 1.177 74 G CA 0.856 45.955 45.100 -0.002 0.000 0.835 74 G HN 0.768 nan 8.290 nan 0.000 0.575 75 L N 0.418 121.642 121.223 0.002 0.000 2.467 75 L HA 0.499 4.842 4.340 0.005 0.000 0.270 75 L C -0.259 176.615 176.870 0.007 0.000 1.205 75 L CA -0.114 54.729 54.840 0.005 0.000 0.828 75 L CB 1.269 43.331 42.059 0.006 0.000 1.101 75 L HN 0.176 nan 8.230 nan 0.000 0.479 76 L N 3.313 124.542 121.223 0.010 0.000 2.406 76 L HA 0.566 4.909 4.340 0.005 0.000 0.272 76 L C -0.741 176.140 176.870 0.019 0.000 0.980 76 L CA -0.114 54.734 54.840 0.014 0.000 0.831 76 L CB 1.224 43.290 42.059 0.013 0.000 1.253 76 L HN 0.381 nan 8.230 nan 0.000 0.406 77 I N 6.021 126.607 120.570 0.026 0.000 2.371 77 I HA 0.140 4.313 4.170 0.005 0.000 0.290 77 I C 0.922 177.061 176.117 0.037 0.000 1.028 77 I CA -0.268 61.050 61.300 0.031 0.000 1.345 77 I CB 1.224 39.247 38.000 0.038 0.000 1.407 77 I HN 0.759 nan 8.210 nan 0.000 0.501 78 L N 5.107 126.348 121.223 0.031 0.000 2.084 78 L HA 0.035 4.378 4.340 0.005 0.000 0.202 78 L C 0.732 177.622 176.870 0.034 0.000 1.074 78 L CA 1.004 55.862 54.840 0.030 0.000 0.757 78 L CB -0.205 41.867 42.059 0.021 0.000 0.918 78 L HN 0.630 nan 8.230 nan 0.000 0.444 79 N N 0.448 119.166 118.700 0.031 0.000 3.112 79 N HA 0.277 5.020 4.740 0.005 0.000 0.270 79 N C -2.337 173.196 175.510 0.038 0.000 1.385 79 N CA -0.992 52.075 53.050 0.029 0.000 0.986 79 N CB 0.511 39.009 38.487 0.019 0.000 1.261 79 N HN 0.043 nan 8.380 nan 0.000 0.495 80 P HA -0.029 nan 4.420 nan 0.000 0.265 80 P C 0.150 177.492 177.300 0.069 0.000 1.187 80 P CA 0.072 63.218 63.100 0.077 0.000 0.766 80 P CB 0.695 32.471 31.700 0.126 0.000 0.820 81 K N 2.357 122.801 120.400 0.072 0.000 2.258 81 K HA 0.319 4.642 4.320 0.005 0.000 0.284 81 K C 0.251 176.909 176.600 0.097 0.000 1.051 81 K CA -0.198 56.127 56.287 0.063 0.000 0.923 81 K CB 0.159 32.689 32.500 0.051 0.000 1.046 81 K HN 0.282 nan 8.250 nan 0.000 0.474 82 V N -0.061 119.906 119.914 0.088 0.000 3.443 82 V HA 0.130 4.253 4.120 0.005 0.000 0.277 82 V C 0.808 176.955 176.094 0.088 0.000 1.648 82 V CA 0.526 62.914 62.300 0.148 0.000 1.058 82 V CB -0.152 31.791 31.823 0.200 0.000 0.877 82 V HN 0.785 nan 8.190 nan 0.000 0.417 83 D N 2.786 123.200 120.400 0.025 0.000 2.190 83 D HA -0.075 4.568 4.640 0.005 0.000 0.200 83 D C 1.965 178.242 176.300 -0.038 0.000 0.992 83 D CA 2.127 56.113 54.000 -0.024 0.000 0.854 83 D CB -0.588 40.195 40.800 -0.028 0.000 0.936 83 D HN 0.525 nan 8.370 nan 0.000 0.462 84 G N -0.617 108.173 108.800 -0.017 0.000 2.572 84 G HA2 -0.093 3.871 3.960 0.005 0.000 0.216 84 G HA3 -0.093 3.871 3.960 0.005 0.000 0.216 84 G C 0.818 175.674 174.900 -0.073 0.000 1.133 84 G CA 0.329 45.409 45.100 -0.034 0.000 0.791 84 G HN 0.135 nan 8.290 nan 0.000 0.538 85 D N -0.155 120.187 120.400 -0.096 0.000 2.395 85 D HA 0.183 4.826 4.640 0.005 0.000 0.213 85 D C 2.398 178.327 176.300 -0.617 0.000 1.110 85 D CA -0.268 53.573 54.000 -0.264 0.000 0.835 85 D CB 0.401 41.100 40.800 -0.168 0.000 0.965 85 D HN 0.197 nan 8.370 nan 0.000 0.505 86 L N 0.616 121.621 121.223 -0.364 0.000 2.043 86 L HA -0.179 4.164 4.340 0.005 0.000 0.212 86 L C 1.237 177.894 176.870 -0.356 0.000 1.075 86 L CA 1.178 55.824 54.840 -0.323 0.000 0.752 86 L CB -0.251 41.657 42.059 -0.251 0.000 0.891 86 L HN -0.003 nan 8.230 nan 0.000 0.432 87 D N 0.194 120.374 120.400 -0.366 0.000 2.390 87 D HA -0.097 4.546 4.640 0.005 0.000 0.235 87 D C 1.561 177.873 176.300 0.020 0.000 1.040 87 D CA 0.851 54.645 54.000 -0.342 0.000 0.923 87 D CB 0.097 40.737 40.800 -0.267 0.000 0.886 87 D HN 0.454 nan 8.370 nan 0.000 0.532 88 K N -0.532 119.767 120.400 -0.169 0.000 2.355 88 K HA 0.053 4.376 4.320 0.005 0.000 0.198 88 K C 0.442 177.092 176.600 0.084 0.000 1.039 88 K CA 0.009 56.251 56.287 -0.076 0.000 1.075 88 K CB 0.544 32.922 32.500 -0.202 0.000 0.870 88 K HN 0.074 nan 8.250 nan 0.000 0.540 89 Y N 0.481 120.928 120.300 0.245 0.000 2.493 89 Y HA 0.332 4.884 4.550 0.003 0.000 0.275 89 Y C 0.999 177.041 175.900 0.235 0.000 1.183 89 Y CA -0.786 57.450 58.100 0.226 0.000 1.258 89 Y CB 0.517 39.093 38.460 0.193 0.000 1.108 89 Y HN 0.003 nan 8.280 nan 0.000 0.521 90 G N -0.576 108.460 108.800 0.393 0.000 2.634 90 G HA2 0.638 4.601 3.960 0.005 0.000 0.309 90 G HA3 0.638 4.601 3.960 0.005 0.000 0.309 90 G C -1.394 173.235 174.900 -0.453 0.000 1.299 90 G CA -1.014 44.054 45.100 -0.053 0.000 0.798 90 G HN -0.200 nan 8.290 nan 0.000 0.490 91 R N -0.938 119.020 120.500 -0.905 0.000 2.686 91 R HA 0.421 4.764 4.340 0.005 0.000 0.283 91 R C -1.595 174.213 176.300 -0.821 0.000 0.978 91 R CA -0.810 54.918 56.100 -0.619 0.000 0.897 91 R CB 1.440 31.592 30.300 -0.247 0.000 1.192 91 R HN 0.544 nan 8.270 nan 0.000 0.457 92 Y N 1.696 121.768 120.300 -0.382 0.000 2.359 92 Y HA 0.139 4.692 4.550 0.005 0.000 0.330 92 Y C 1.930 177.746 175.900 -0.139 0.000 1.143 92 Y CA 0.272 58.276 58.100 -0.160 0.000 1.318 92 Y CB 0.701 39.182 38.460 0.035 0.000 1.234 92 Y HN 0.522 nan 8.280 nan 0.000 0.522 93 I N 1.218 121.820 120.570 0.054 0.000 2.480 93 I HA -0.099 4.074 4.170 0.005 0.000 0.251 93 I C 0.111 176.257 176.117 0.049 0.000 1.124 93 I CA 0.950 62.261 61.300 0.017 0.000 1.444 93 I CB -0.015 37.985 38.000 -0.000 0.000 1.098 93 I HN 0.717 nan 8.210 nan 0.000 0.428 94 D N -1.581 118.874 120.400 0.092 0.000 3.344 94 D HA -0.018 4.625 4.640 0.005 0.000 0.308 94 D C 0.181 176.511 176.300 0.049 0.000 1.356 94 D CA -0.324 53.706 54.000 0.050 0.000 0.998 94 D CB -0.264 40.553 40.800 0.029 0.000 1.370 94 D HN -0.041 nan 8.370 nan 0.000 0.610 95 D N -0.781 119.616 120.400 -0.005 0.000 2.363 95 D HA -0.037 4.606 4.640 0.005 0.000 0.226 95 D C 0.696 177.007 176.300 0.019 0.000 1.020 95 D CA 0.516 54.479 54.000 -0.062 0.000 0.892 95 D CB 0.277 41.038 40.800 -0.065 0.000 0.900 95 D HN 0.123 nan 8.370 nan 0.000 0.531 96 K N -0.045 120.414 120.400 0.099 0.000 2.485 96 K HA 0.274 4.597 4.320 0.005 0.000 0.200 96 K C 0.846 177.532 176.600 0.145 0.000 1.352 96 K CA -0.040 56.317 56.287 0.116 0.000 0.953 96 K CB 1.263 33.805 32.500 0.071 0.000 1.387 96 K HN 0.155 nan 8.250 nan 0.000 0.512 97 I N 2.170 122.822 120.570 0.137 0.000 2.312 97 I HA 0.181 4.354 4.170 0.005 0.000 0.291 97 I C -0.577 175.587 176.117 0.078 0.000 1.031 97 I CA -0.698 60.651 61.300 0.081 0.000 1.293 97 I CB 0.392 38.419 38.000 0.046 0.000 1.403 97 I HN -0.143 nan 8.210 nan 0.000 0.484 98 F N 8.042 127.866 119.950 -0.210 0.000 2.388 98 F HA 0.493 5.024 4.527 0.005 0.000 0.358 98 F C -0.669 175.054 175.800 -0.128 0.000 1.122 98 F CA -0.820 56.978 58.000 -0.337 0.000 1.056 98 F CB 1.186 39.772 39.000 -0.691 0.000 1.155 98 F HN 0.280 nan 8.300 nan 0.000 0.461 99 L N 7.720 128.712 121.223 -0.386 0.000 2.282 99 L HA 0.614 4.957 4.340 0.005 0.000 0.288 99 L C -1.229 175.557 176.870 -0.140 0.000 1.033 99 L CA -0.167 54.575 54.840 -0.163 0.000 0.807 99 L CB 0.833 42.806 42.059 -0.144 0.000 1.209 99 L HN 0.546 nan 8.230 nan 0.000 0.423 100 I N 5.255 125.854 120.570 0.049 0.000 2.465 100 I HA 0.467 4.640 4.170 0.005 0.000 0.291 100 I C -0.421 175.717 176.117 0.036 0.000 1.014 100 I CA -0.706 60.648 61.300 0.090 0.000 1.093 100 I CB 1.647 39.757 38.000 0.183 0.000 1.267 100 I HN 0.548 nan 8.210 nan 0.000 0.431 101 R N 6.205 126.724 120.500 0.032 0.000 2.310 101 R HA 0.416 4.759 4.340 0.005 0.000 0.324 101 R C 0.549 176.859 176.300 0.016 0.000 0.955 101 R CA -0.800 55.311 56.100 0.019 0.000 0.830 101 R CB 1.631 31.949 30.300 0.029 0.000 1.154 101 R HN 0.568 nan 8.270 nan 0.000 0.458 102 M N 1.111 120.699 119.600 -0.019 0.000 2.067 102 M HA 0.032 4.515 4.480 0.005 0.000 0.260 102 M C 1.058 177.378 176.300 0.033 0.000 1.069 102 M CA 1.457 56.742 55.300 -0.024 0.000 1.117 102 M CB -0.996 31.538 32.600 -0.109 0.000 1.334 102 M HN 0.918 nan 8.290 nan 0.000 0.407 103 G N 0.739 109.566 108.800 0.044 0.000 2.663 103 G HA2 -0.119 3.844 3.960 0.005 0.000 0.686 103 G HA3 -0.119 3.844 3.960 0.005 0.000 0.686 103 G C -0.804 174.125 174.900 0.050 0.000 1.246 103 G CA -0.566 44.559 45.100 0.042 0.000 0.795 103 G HN 0.402 nan 8.290 nan 0.000 0.627 104 E N -0.019 120.191 120.200 0.017 0.000 2.324 104 E HA 0.499 4.852 4.350 0.005 0.000 0.271 104 E C 1.440 178.005 176.600 -0.058 0.000 1.028 104 E CA 0.003 56.399 56.400 -0.006 0.000 0.890 104 E CB 0.386 30.073 29.700 -0.022 0.000 1.004 104 E HN 0.910 nan 8.360 nan 0.000 0.431 105 I N 0.706 121.238 120.570 -0.065 0.000 3.562 105 I HA 0.613 4.786 4.170 0.005 0.000 0.285 105 I C -0.330 175.693 176.117 -0.156 0.000 1.211 105 I CA -1.066 60.164 61.300 -0.117 0.000 0.887 105 I CB 0.906 38.849 38.000 -0.096 0.000 1.581 105 I HN 0.233 nan 8.210 nan 0.000 0.735 106 K N 2.077 122.383 120.400 -0.156 0.000 2.651 106 K HA 0.360 4.683 4.320 0.005 0.000 0.259 106 K C -1.317 175.286 176.600 0.005 0.000 1.017 106 K CA -0.575 55.655 56.287 -0.094 0.000 0.897 106 K CB 1.119 33.520 32.500 -0.166 0.000 1.262 106 K HN 0.718 nan 8.250 nan 0.000 0.460 107 K N 1.597 121.998 120.400 0.002 0.000 2.210 107 K HA 0.683 5.006 4.320 0.005 0.000 0.236 107 K C 0.402 177.021 176.600 0.032 0.000 1.016 107 K CA 0.363 56.659 56.287 0.016 0.000 0.913 107 K CB 1.208 33.699 32.500 -0.015 0.000 1.141 107 K HN 0.638 nan 8.250 nan 0.000 0.462 108 G N -0.242 108.574 108.800 0.026 0.000 2.424 108 G HA2 -0.203 3.760 3.960 0.005 0.000 0.207 108 G HA3 -0.203 3.760 3.960 0.005 0.000 0.207 108 G C 0.744 175.660 174.900 0.027 0.000 1.061 108 G CA 0.247 45.361 45.100 0.024 0.000 0.657 108 G HN 1.516 nan 8.290 nan 0.000 0.508 109 G N -0.379 108.447 108.800 0.044 0.000 2.159 109 G HA2 -0.105 3.858 3.960 0.005 0.000 0.256 109 G HA3 -0.105 3.858 3.960 0.005 0.000 0.256 109 G C 0.959 175.868 174.900 0.014 0.000 0.977 109 G CA 1.142 46.260 45.100 0.029 0.000 0.652 109 G HN 1.716 nan 8.290 nan 0.000 0.531 110 S N -0.350 115.366 115.700 0.027 0.000 2.805 110 S HA 0.326 4.799 4.470 0.005 0.000 0.230 110 S C 0.677 175.273 174.600 -0.007 0.000 0.968 110 S CA 1.683 59.891 58.200 0.015 0.000 0.976 110 S CB 0.077 63.294 63.200 0.028 0.000 0.787 110 S HN 0.996 nan 8.310 nan 0.000 0.533 111 Q N -1.458 118.321 119.800 -0.035 0.000 2.890 111 Q HA 0.360 4.703 4.340 0.005 0.000 0.332 111 Q C -2.103 173.799 176.000 -0.163 0.000 0.784 111 Q CA -0.598 55.125 55.803 -0.134 0.000 0.880 111 Q CB 0.457 29.058 28.738 -0.229 0.000 1.367 111 Q HN 0.118 nan 8.270 nan 0.000 0.491 112 C N 1.873 120.993 119.300 -0.300 0.000 2.362 112 C HA 0.576 5.039 4.460 0.005 0.000 0.309 112 C C -1.028 173.788 174.990 -0.290 0.000 1.110 112 C CA -0.123 58.771 59.018 -0.206 0.000 1.485 112 C CB -0.822 26.836 27.740 -0.136 0.000 1.949 112 C HN 0.642 nan 8.230 nan 0.000 0.419 113 Y N 1.254 121.556 120.300 0.003 0.000 2.736 113 Y HA 0.202 4.755 4.550 0.005 0.000 0.293 113 Y C 1.613 177.521 175.900 0.013 0.000 1.062 113 Y CA -0.312 57.793 58.100 0.008 0.000 1.247 113 Y CB 0.048 38.513 38.460 0.008 0.000 1.200 113 Y HN 0.712 nan 8.280 nan 0.000 0.552 114 C N -0.953 118.419 119.300 0.119 0.000 2.539 114 C HA 0.028 4.491 4.460 0.005 0.000 0.268 114 C C 2.672 177.715 174.990 0.089 0.000 1.395 114 C CA 0.520 59.591 59.018 0.087 0.000 1.757 114 C CB -0.504 27.264 27.740 0.047 0.000 1.851 114 C HN 0.603 nan 8.230 nan 0.000 0.545 115 R N 1.203 121.762 120.500 0.098 0.000 2.055 115 R HA -0.066 4.277 4.340 0.005 0.000 0.226 115 R C 2.365 178.738 176.300 0.122 0.000 1.135 115 R CA 1.285 57.437 56.100 0.087 0.000 0.959 115 R CB -0.134 30.200 30.300 0.057 0.000 0.854 115 R HN 0.626 nan 8.270 nan 0.000 0.431 116 E N 0.454 120.743 120.200 0.149 0.000 2.046 116 E HA -0.152 4.202 4.350 0.005 0.000 0.190 116 E C 1.455 178.158 176.600 0.171 0.000 0.982 116 E CA 1.075 57.575 56.400 0.166 0.000 0.800 116 E CB -0.682 29.095 29.700 0.128 0.000 0.756 116 E HN 0.163 nan 8.360 nan 0.000 0.449 117 N N 1.316 120.090 118.700 0.124 0.000 2.137 117 N HA -0.154 4.590 4.740 0.005 0.000 0.190 117 N C 1.849 177.406 175.510 0.078 0.000 1.017 117 N CA 1.687 54.787 53.050 0.083 0.000 0.859 117 N CB -0.418 38.111 38.487 0.070 0.000 1.002 117 N HN 0.235 nan 8.380 nan 0.000 0.428 118 S N -0.662 115.096 115.700 0.097 0.000 2.356 118 S HA -0.120 4.353 4.470 0.005 0.000 0.223 118 S C 1.811 176.471 174.600 0.100 0.000 1.032 118 S CA 0.739 58.989 58.200 0.084 0.000 1.005 118 S CB -0.508 62.745 63.200 0.088 0.000 0.867 118 S HN 0.354 nan 8.310 nan 0.000 0.449 119 F N 2.661 122.603 119.950 -0.013 0.000 2.069 119 F HA -0.022 4.507 4.527 0.004 0.000 0.298 119 F C 1.912 177.678 175.800 -0.057 0.000 1.113 119 F CA 1.645 59.617 58.000 -0.046 0.000 1.214 119 F CB -0.703 38.256 39.000 -0.069 0.000 0.978 119 F HN 0.191 nan 8.300 nan 0.000 0.474 120 L N -0.015 121.117 121.223 -0.152 0.000 2.012 120 L HA -0.201 4.142 4.340 0.005 0.000 0.210 120 L C 2.785 179.545 176.870 -0.183 0.000 1.073 120 L CA 1.595 56.293 54.840 -0.236 0.000 0.748 120 L CB -2.025 40.025 42.059 -0.016 0.000 0.891 120 L HN 0.386 nan 8.230 nan 0.000 0.431 121 G N 0.201 108.956 108.800 -0.075 0.000 2.442 121 G HA2 -0.294 3.669 3.960 0.005 0.000 0.219 121 G HA3 -0.294 3.669 3.960 0.005 0.000 0.219 121 G C 1.757 176.612 174.900 -0.075 0.000 1.141 121 G CA 1.122 46.194 45.100 -0.045 0.000 0.763 121 G HN 0.540 nan 8.290 nan 0.000 0.554 122 S N -0.219 115.415 115.700 -0.110 0.000 2.489 122 S HA 0.066 4.539 4.470 0.005 0.000 0.228 122 S C 2.136 176.646 174.600 -0.150 0.000 0.995 122 S CA 0.969 59.112 58.200 -0.095 0.000 0.934 122 S CB 0.138 63.309 63.200 -0.049 0.000 0.771 122 S HN 0.104 nan 8.310 nan 0.000 0.522 123 V N 1.495 121.242 119.914 -0.279 0.000 2.346 123 V HA -0.054 4.070 4.120 0.005 0.000 0.244 123 V C 2.602 178.608 176.094 -0.146 0.000 1.037 123 V CA 1.297 63.430 62.300 -0.278 0.000 1.029 123 V CB -0.587 30.948 31.823 -0.480 0.000 0.663 123 V HN 0.433 nan 8.190 nan 0.000 0.454 124 V N -0.217 119.640 119.914 -0.094 0.000 2.392 124 V HA -0.264 3.859 4.120 0.005 0.000 0.249 124 V C 2.657 178.833 176.094 0.138 0.000 1.059 124 V CA 2.400 64.732 62.300 0.053 0.000 1.051 124 V CB -0.710 31.145 31.823 0.053 0.000 0.658 124 V HN 0.598 nan 8.190 nan 0.000 0.455 125 S N -0.325 115.395 115.700 0.034 0.000 2.368 125 S HA -0.131 4.342 4.470 0.005 0.000 0.224 125 S C 2.143 176.762 174.600 0.032 0.000 1.029 125 S CA 1.464 59.691 58.200 0.043 0.000 0.988 125 S CB -0.268 62.933 63.200 0.001 0.000 0.838 125 S HN 0.609 nan 8.310 nan 0.000 0.462 126 A N 1.500 124.304 122.820 -0.026 0.000 1.877 126 A HA 0.057 4.381 4.320 0.005 0.000 0.216 126 A C 2.208 179.724 177.584 -0.112 0.000 1.186 126 A CA 1.391 53.393 52.037 -0.059 0.000 0.620 126 A CB -0.880 18.074 19.000 -0.076 0.000 0.822 126 A HN 0.559 nan 8.150 nan 0.000 0.443 127 L N -2.147 118.970 121.223 -0.177 0.000 2.012 127 L HA -0.211 4.132 4.340 0.005 0.000 0.210 127 L C 2.502 179.187 176.870 -0.308 0.000 1.073 127 L CA 1.681 56.309 54.840 -0.354 0.000 0.748 127 L CB -0.487 41.316 42.059 -0.426 0.000 0.891 127 L HN 0.425 nan 8.230 nan 0.000 0.431 128 F N -1.103 118.778 119.950 -0.115 0.000 2.335 128 F HA -0.068 4.462 4.527 0.004 0.000 0.296 128 F C 2.081 177.849 175.800 -0.054 0.000 1.091 128 F CA 0.930 58.886 58.000 -0.073 0.000 1.399 128 F CB 0.027 38.990 39.000 -0.061 0.000 1.067 128 F HN -0.082 nan 8.300 nan 0.000 0.520 129 L N -1.310 119.983 121.223 0.117 0.000 2.388 129 L HA 0.050 4.394 4.340 0.005 0.000 0.209 129 L C 1.429 178.310 176.870 0.018 0.000 1.061 129 L CA 0.465 55.342 54.840 0.061 0.000 0.834 129 L CB -0.132 41.956 42.059 0.050 0.000 1.029 129 L HN -0.071 nan 8.230 nan 0.000 0.473 130 D N -0.743 119.653 120.400 -0.007 0.000 2.323 130 D HA 0.027 4.670 4.640 0.005 0.000 0.218 130 D C 0.611 176.894 176.300 -0.028 0.000 0.973 130 D CA 0.448 54.438 54.000 -0.017 0.000 0.890 130 D CB 0.331 41.117 40.800 -0.022 0.000 1.011 130 D HN -0.023 nan 8.370 nan 0.000 0.499 131 K N 1.764 122.128 120.400 -0.060 0.000 2.350 131 K HA 0.109 4.432 4.320 0.005 0.000 0.279 131 K C 1.180 177.772 176.600 -0.014 0.000 1.027 131 K CA -0.077 56.182 56.287 -0.047 0.000 0.969 131 K CB 1.405 33.838 32.500 -0.112 0.000 0.954 131 K HN -0.141 nan 8.250 nan 0.000 0.474 132 K N 1.341 121.751 120.400 0.017 0.000 2.211 132 K HA -0.016 4.308 4.320 0.005 0.000 0.201 132 K C 0.467 177.088 176.600 0.035 0.000 1.052 132 K CA 0.702 57.004 56.287 0.025 0.000 0.973 132 K CB 0.079 32.599 32.500 0.033 0.000 0.766 132 K HN 0.593 nan 8.250 nan 0.000 0.466 133 E N 1.541 121.778 120.200 0.061 0.000 2.438 133 E HA 0.104 4.457 4.350 0.005 0.000 0.261 133 E C 0.077 176.678 176.600 0.003 0.000 1.103 133 E CA -0.037 56.398 56.400 0.058 0.000 0.959 133 E CB 0.167 29.916 29.700 0.082 0.000 0.958 133 E HN 0.056 nan 8.360 nan 0.000 0.447 134 A N 1.273 124.033 122.820 -0.101 0.000 2.445 134 A HA 0.393 4.716 4.320 0.005 0.000 0.242 134 A C -0.198 177.301 177.584 -0.141 0.000 1.075 134 A CA -0.491 51.395 52.037 -0.252 0.000 0.777 134 A CB 0.522 19.151 19.000 -0.619 0.000 1.013 134 A HN 0.329 nan 8.150 nan 0.000 0.493 135 V N 1.949 121.745 119.914 -0.198 0.000 2.808 135 V HA 0.556 4.679 4.120 0.005 0.000 0.308 135 V C -0.776 175.212 176.094 -0.177 0.000 1.099 135 V CA -0.513 61.664 62.300 -0.205 0.000 0.920 135 V CB 1.724 33.243 31.823 -0.507 0.000 1.014 135 V HN 1.062 nan 8.190 nan 0.000 0.425 136 V N 6.719 126.577 119.914 -0.094 0.000 2.488 136 V HA 0.680 4.803 4.120 0.005 0.000 0.293 136 V C -0.773 175.325 176.094 0.006 0.000 1.027 136 V CA -0.311 61.971 62.300 -0.029 0.000 0.862 136 V CB 1.438 33.250 31.823 -0.017 0.000 1.008 136 V HN 0.947 nan 8.190 nan 0.000 0.428 137 M N 7.073 126.709 119.600 0.061 0.000 2.181 137 M HA 0.559 5.042 4.480 0.005 0.000 0.323 137 M C -0.987 175.360 176.300 0.078 0.000 1.004 137 M CA -0.487 54.861 55.300 0.080 0.000 0.941 137 M CB 1.399 34.104 32.600 0.175 0.000 1.579 137 M HN 0.874 nan 8.290 nan 0.000 0.427 138 D N 5.958 126.388 120.400 0.050 0.000 2.387 138 D HA 0.715 5.358 4.640 0.005 0.000 0.255 138 D C -0.638 175.697 176.300 0.058 0.000 1.081 138 D CA -0.320 53.711 54.000 0.052 0.000 0.994 138 D CB 1.426 42.256 40.800 0.050 0.000 1.127 138 D HN 0.859 nan 8.370 nan 0.000 0.513 139 M N -2.148 117.491 119.600 0.066 0.000 3.012 139 M HA 0.556 5.039 4.480 0.005 0.000 0.272 139 M C -0.248 176.089 176.300 0.063 0.000 1.187 139 M CA -1.123 54.234 55.300 0.095 0.000 0.813 139 M CB 1.233 33.916 32.600 0.139 0.000 1.626 139 M HN 0.353 nan 8.290 nan 0.000 0.507 140 G N -0.067 108.769 108.800 0.061 0.000 2.653 140 G HA2 0.513 4.476 3.960 0.005 0.000 0.265 140 G HA3 0.513 4.476 3.960 0.005 0.000 0.265 140 G C 0.753 175.661 174.900 0.014 0.000 1.237 140 G CA -0.218 44.900 45.100 0.030 0.000 0.946 140 G HN 1.045 nan 8.290 nan 0.000 0.522 141 A N -0.738 122.085 122.820 0.005 0.000 2.070 141 A HA 0.106 4.429 4.320 0.005 0.000 0.220 141 A C 2.376 179.952 177.584 -0.013 0.000 1.159 141 A CA 1.996 54.031 52.037 -0.004 0.000 0.656 141 A CB -0.531 18.469 19.000 -0.000 0.000 0.800 141 A HN 1.028 nan 8.150 nan 0.000 0.453 142 G N 0.146 108.934 108.800 -0.019 0.000 2.813 142 G HA2 0.200 4.163 3.960 0.005 0.000 0.209 142 G HA3 0.200 4.163 3.960 0.005 0.000 0.209 142 G C 0.901 175.778 174.900 -0.038 0.000 1.150 142 G CA 0.374 45.455 45.100 -0.031 0.000 0.785 142 G HN 1.363 nan 8.290 nan 0.000 0.535 143 I N -1.081 119.473 120.570 -0.026 0.000 5.200 143 I HA -0.340 3.833 4.170 0.005 0.000 0.126 143 I C 1.501 177.590 176.117 -0.045 0.000 1.374 143 I CA 0.989 62.277 61.300 -0.020 0.000 2.633 143 I CB -1.321 36.660 38.000 -0.031 0.000 2.409 143 I HN 0.276 nan 8.210 nan 0.000 0.319 144 E N 0.836 120.981 120.200 -0.090 0.000 2.153 144 E HA -0.246 4.107 4.350 0.005 0.000 0.194 144 E C 1.445 177.956 176.600 -0.148 0.000 0.988 144 E CA 1.991 58.307 56.400 -0.140 0.000 0.811 144 E CB -0.741 28.841 29.700 -0.198 0.000 0.746 144 E HN 0.829 nan 8.360 nan 0.000 0.466 145 H N 0.829 119.868 119.070 -0.051 0.000 2.457 145 H HA 0.059 4.618 4.556 0.005 0.000 0.297 145 H C 1.096 176.365 175.328 -0.098 0.000 1.092 145 H CA 0.608 56.620 56.048 -0.059 0.000 1.309 145 H CB -0.011 29.729 29.762 -0.037 0.000 1.382 145 H HN 0.112 nan 8.280 nan 0.000 0.535 146 L N 1.019 122.229 121.223 -0.020 0.000 2.439 146 L HA 0.157 4.500 4.340 0.005 0.000 0.261 146 L C 1.162 177.970 176.870 -0.103 0.000 1.153 146 L CA -0.170 54.594 54.840 -0.126 0.000 0.808 146 L CB 1.381 43.334 42.059 -0.178 0.000 1.126 146 L HN 0.200 nan 8.230 nan 0.000 0.460 147 T N -1.764 112.717 114.554 -0.123 0.000 2.645 147 T HA 0.361 4.715 4.350 0.005 0.000 0.273 147 T C 0.691 175.339 174.700 -0.087 0.000 0.960 147 T CA -0.763 61.285 62.100 -0.086 0.000 1.051 147 T CB 1.653 70.481 68.868 -0.066 0.000 1.366 147 T HN 0.429 nan 8.240 nan 0.000 0.536 148 R N -0.109 120.354 120.500 -0.062 0.000 2.073 148 R HA 0.230 4.573 4.340 0.005 0.000 0.229 148 R C 2.561 178.829 176.300 -0.054 0.000 1.120 148 R CA 1.921 57.990 56.100 -0.052 0.000 0.967 148 R CB -1.161 29.118 30.300 -0.036 0.000 0.862 148 R HN 0.818 nan 8.270 nan 0.000 0.436 149 G N -1.096 107.674 108.800 -0.050 0.000 2.422 149 G HA2 -0.277 3.686 3.960 0.005 0.000 0.218 149 G HA3 -0.277 3.686 3.960 0.005 0.000 0.218 149 G C 1.410 176.277 174.900 -0.055 0.000 1.146 149 G CA 1.373 46.448 45.100 -0.042 0.000 0.769 149 G HN 0.533 nan 8.290 nan 0.000 0.547 150 T N -1.051 113.444 114.554 -0.099 0.000 2.937 150 T HA 0.319 4.672 4.350 0.005 0.000 0.260 150 T C 2.612 177.200 174.700 -0.187 0.000 1.051 150 T CA 1.400 63.406 62.100 -0.157 0.000 1.141 150 T CB -0.356 68.322 68.868 -0.316 0.000 0.879 150 T HN 0.346 nan 8.240 nan 0.000 0.459 151 A N 2.814 125.529 122.820 -0.174 0.000 1.940 151 A HA -0.244 4.079 4.320 0.005 0.000 0.221 151 A C 2.316 179.852 177.584 -0.080 0.000 1.190 151 A CA 2.130 54.083 52.037 -0.141 0.000 0.647 151 A CB -0.845 18.094 19.000 -0.101 0.000 0.821 151 A HN 0.643 nan 8.150 nan 0.000 0.457 152 K N -0.669 119.700 120.400 -0.052 0.000 2.442 152 K HA 0.074 4.397 4.320 0.005 0.000 0.198 152 K C 1.790 178.392 176.600 0.003 0.000 1.042 152 K CA 0.732 57.007 56.287 -0.021 0.000 0.958 152 K CB -0.189 32.302 32.500 -0.014 0.000 0.766 152 K HN 0.512 nan 8.250 nan 0.000 0.474 153 A N 0.881 123.709 122.820 0.014 0.000 2.115 153 A HA 0.079 4.402 4.320 0.005 0.000 0.211 153 A C 0.852 178.511 177.584 0.125 0.000 1.169 153 A CA -0.155 51.930 52.037 0.081 0.000 0.787 153 A CB 0.412 19.498 19.000 0.143 0.000 0.858 153 A HN 0.015 nan 8.150 nan 0.000 0.474 154 V N 2.546 122.503 119.914 0.071 0.000 2.434 154 V HA -0.045 4.078 4.120 0.005 0.000 0.281 154 V C 0.625 176.757 176.094 0.062 0.000 1.005 154 V CA 0.289 62.646 62.300 0.094 0.000 1.089 154 V CB 0.152 31.956 31.823 -0.032 0.000 0.978 154 V HN 0.446 nan 8.190 nan 0.000 0.474 155 D N 3.582 124.029 120.400 0.078 0.000 2.144 155 D HA -0.010 4.633 4.640 0.005 0.000 0.200 155 D C 0.602 176.915 176.300 0.022 0.000 0.978 155 D CA 1.396 55.420 54.000 0.040 0.000 0.833 155 D CB 0.407 41.228 40.800 0.035 0.000 0.961 155 D HN 0.531 nan 8.370 nan 0.000 0.470 156 M N -0.049 119.567 119.600 0.027 0.000 2.414 156 M HA 0.240 4.723 4.480 0.005 0.000 0.287 156 M C -2.015 174.286 176.300 0.001 0.000 1.181 156 M CA -0.682 54.621 55.300 0.004 0.000 0.933 156 M CB 2.417 35.014 32.600 -0.005 0.000 1.732 156 M HN -0.197 nan 8.290 nan 0.000 0.486 157 M N 5.582 125.164 119.600 -0.029 0.000 2.205 157 M HA 0.591 5.074 4.480 0.005 0.000 0.344 157 M C -2.109 174.143 176.300 -0.079 0.000 1.085 157 M CA -0.126 55.145 55.300 -0.047 0.000 1.001 157 M CB 0.893 33.451 32.600 -0.069 0.000 1.626 157 M HN 0.607 nan 8.290 nan 0.000 0.442 158 I N 5.102 125.631 120.570 -0.068 0.000 2.354 158 I HA 0.538 4.711 4.170 0.005 0.000 0.286 158 I C -0.302 175.741 176.117 -0.123 0.000 1.007 158 I CA -0.785 60.461 61.300 -0.091 0.000 1.167 158 I CB 1.340 39.318 38.000 -0.037 0.000 1.320 158 I HN 0.918 nan 8.210 nan 0.000 0.458 159 A N 7.043 129.715 122.820 -0.246 0.000 2.289 159 A HA 0.652 4.975 4.320 0.005 0.000 0.298 159 A C -0.341 177.169 177.584 -0.123 0.000 1.208 159 A CA -0.376 51.516 52.037 -0.241 0.000 0.845 159 A CB 0.673 19.386 19.000 -0.477 0.000 1.125 159 A HN 0.470 nan 8.150 nan 0.000 0.517 160 V N 4.704 124.602 119.914 -0.028 0.000 2.398 160 V HA 0.592 4.715 4.120 0.005 0.000 0.286 160 V C 0.170 176.301 176.094 0.063 0.000 1.026 160 V CA -0.166 62.153 62.300 0.032 0.000 0.868 160 V CB 0.662 32.502 31.823 0.028 0.000 0.982 160 V HN 0.846 nan 8.190 nan 0.000 0.443 161 I N 0.785 121.416 120.570 0.102 0.000 3.191 161 I HA 0.739 4.912 4.170 0.005 0.000 0.313 161 I C -0.609 175.555 176.117 0.079 0.000 1.193 161 I CA -0.983 60.376 61.300 0.099 0.000 0.968 161 I CB 2.572 40.662 38.000 0.151 0.000 1.262 161 I HN 0.440 nan 8.210 nan 0.000 0.456 162 E N 2.335 122.571 120.200 0.059 0.000 2.250 162 E HA 0.354 4.708 4.350 0.005 0.000 0.265 162 E C -2.300 174.326 176.600 0.045 0.000 1.033 162 E CA -1.993 54.436 56.400 0.049 0.000 0.888 162 E CB 1.227 30.950 29.700 0.037 0.000 1.151 162 E HN 0.471 nan 8.360 nan 0.000 0.412 163 P HA 0.007 nan 4.420 nan 0.000 0.232 163 P C -1.484 175.835 177.300 0.031 0.000 1.738 163 P CA 0.266 63.389 63.100 0.038 0.000 0.948 163 P CB -0.728 30.995 31.700 0.039 0.000 1.943 164 N N -0.758 117.956 118.700 0.022 0.000 2.446 164 N HA 0.137 4.880 4.740 0.005 0.000 0.272 164 N C 0.546 176.043 175.510 -0.021 0.000 1.127 164 N CA -0.864 52.192 53.050 0.009 0.000 0.896 164 N CB 0.320 38.809 38.487 0.004 0.000 1.658 164 N HN -0.362 nan 8.380 nan 0.000 0.483 165 L N 1.229 122.422 121.223 -0.050 0.000 2.030 165 L HA -0.230 4.113 4.340 0.005 0.000 0.222 165 L C 2.153 178.970 176.870 -0.089 0.000 1.082 165 L CA 2.031 56.794 54.840 -0.127 0.000 0.785 165 L CB -1.455 40.534 42.059 -0.117 0.000 0.895 165 L HN 0.901 nan 8.230 nan 0.000 0.439 166 N N -1.228 117.443 118.700 -0.048 0.000 2.094 166 N HA -0.214 4.529 4.740 0.005 0.000 0.191 166 N C 2.079 177.578 175.510 -0.019 0.000 1.023 166 N CA 1.666 54.697 53.050 -0.031 0.000 0.857 166 N CB -0.183 38.294 38.487 -0.017 0.000 1.013 166 N HN 0.343 nan 8.380 nan 0.000 0.426 167 S N -0.911 114.783 115.700 -0.009 0.000 2.414 167 S HA 0.131 4.604 4.470 0.005 0.000 0.227 167 S C 1.832 176.446 174.600 0.023 0.000 1.022 167 S CA 0.351 58.558 58.200 0.013 0.000 0.958 167 S CB -0.266 62.948 63.200 0.023 0.000 0.797 167 S HN 0.387 nan 8.310 nan 0.000 0.493 168 I N 1.337 121.900 120.570 -0.011 0.000 2.394 168 I HA -0.115 4.058 4.170 0.005 0.000 0.251 168 I C 2.531 178.638 176.117 -0.015 0.000 1.136 168 I CA 1.095 62.381 61.300 -0.023 0.000 1.425 168 I CB -0.321 37.609 38.000 -0.116 0.000 1.079 168 I HN 0.323 nan 8.210 nan 0.000 0.425 169 K N 1.104 121.481 120.400 -0.039 0.000 2.026 169 K HA -0.166 4.158 4.320 0.005 0.000 0.208 169 K C 2.094 178.704 176.600 0.016 0.000 1.048 169 K CA 1.951 58.222 56.287 -0.026 0.000 0.929 169 K CB -0.104 32.374 32.500 -0.037 0.000 0.713 169 K HN 0.161 nan 8.250 nan 0.000 0.439 170 T N 0.295 114.862 114.554 0.022 0.000 2.720 170 T HA -0.134 4.219 4.350 0.005 0.000 0.268 170 T C 1.723 176.462 174.700 0.065 0.000 1.037 170 T CA 1.451 63.571 62.100 0.033 0.000 1.144 170 T CB -0.716 68.169 68.868 0.029 0.000 0.864 170 T HN 0.565 nan 8.240 nan 0.000 0.444 171 G N 1.701 110.575 108.800 0.124 0.000 2.545 171 G HA2 -0.199 3.764 3.960 0.005 0.000 0.217 171 G HA3 -0.199 3.764 3.960 0.005 0.000 0.217 171 G C 1.480 176.523 174.900 0.239 0.000 1.218 171 G CA 0.838 46.092 45.100 0.256 0.000 0.787 171 G HN 0.458 nan 8.290 nan 0.000 0.571 172 L N 0.517 121.877 121.223 0.229 0.000 2.021 172 L HA -0.234 4.109 4.340 0.005 0.000 0.215 172 L C 2.806 179.729 176.870 0.089 0.000 1.074 172 L CA 1.533 56.474 54.840 0.169 0.000 0.760 172 L CB -0.618 41.490 42.059 0.081 0.000 0.889 172 L HN 0.270 nan 8.230 nan 0.000 0.433 173 N N 0.971 119.703 118.700 0.053 0.000 2.036 173 N HA -0.225 4.518 4.740 0.005 0.000 0.195 173 N C 1.865 177.382 175.510 0.012 0.000 1.037 173 N CA 1.838 54.903 53.050 0.024 0.000 0.855 173 N CB -0.186 38.309 38.487 0.013 0.000 1.033 173 N HN 0.304 nan 8.380 nan 0.000 0.423 174 I N 1.095 121.668 120.570 0.006 0.000 2.194 174 I HA -0.249 3.924 4.170 0.005 0.000 0.246 174 I C 2.448 178.542 176.117 -0.038 0.000 1.093 174 I CA 1.215 62.498 61.300 -0.027 0.000 1.355 174 I CB -0.336 37.631 38.000 -0.054 0.000 1.046 174 I HN 0.331 nan 8.210 nan 0.000 0.413 175 E N 0.937 121.125 120.200 -0.021 0.000 2.153 175 E HA -0.295 4.058 4.350 0.005 0.000 0.194 175 E C 2.049 178.650 176.600 0.003 0.000 0.988 175 E CA 1.233 57.625 56.400 -0.013 0.000 0.811 175 E CB 0.157 29.902 29.700 0.076 0.000 0.746 175 E HN 0.194 nan 8.360 nan 0.000 0.466 176 K N 0.812 121.218 120.400 0.011 0.000 1.980 176 K HA -0.091 4.232 4.320 0.005 0.000 0.208 176 K C 2.085 178.680 176.600 -0.009 0.000 1.043 176 K CA 1.217 57.508 56.287 0.006 0.000 0.938 176 K CB -0.625 31.880 32.500 0.009 0.000 0.724 176 K HN 0.115 nan 8.250 nan 0.000 0.438 177 L N 0.469 121.683 121.223 -0.015 0.000 2.021 177 L HA -0.273 4.070 4.340 0.005 0.000 0.215 177 L C 2.510 179.360 176.870 -0.033 0.000 1.074 177 L CA 1.707 56.532 54.840 -0.025 0.000 0.760 177 L CB -0.807 41.235 42.059 -0.029 0.000 0.889 177 L HN 0.368 nan 8.230 nan 0.000 0.433 178 A N 0.009 122.806 122.820 -0.039 0.000 1.933 178 A HA -0.136 4.187 4.320 0.005 0.000 0.218 178 A C 2.381 179.942 177.584 -0.038 0.000 1.175 178 A CA 1.858 53.867 52.037 -0.047 0.000 0.628 178 A CB -1.180 17.786 19.000 -0.058 0.000 0.814 178 A HN 0.487 nan 8.150 nan 0.000 0.444 179 G N -0.438 108.347 108.800 -0.026 0.000 2.394 179 G HA2 -0.158 3.805 3.960 0.005 0.000 0.214 179 G HA3 -0.158 3.805 3.960 0.005 0.000 0.214 179 G C 0.964 175.852 174.900 -0.019 0.000 1.176 179 G CA 1.004 46.094 45.100 -0.018 0.000 0.786 179 G HN 0.433 nan 8.290 nan 0.000 0.533 180 D N -0.202 120.187 120.400 -0.018 0.000 2.403 180 D HA -0.021 4.623 4.640 0.005 0.000 0.227 180 D C 1.896 178.181 176.300 -0.025 0.000 0.995 180 D CA 0.284 54.273 54.000 -0.019 0.000 0.928 180 D CB 0.337 41.127 40.800 -0.017 0.000 0.887 180 D HN 0.234 nan 8.370 nan 0.000 0.529 181 L N -1.283 119.921 121.223 -0.033 0.000 2.556 181 L HA 0.317 4.660 4.340 0.005 0.000 0.226 181 L C 1.581 178.425 176.870 -0.043 0.000 1.089 181 L CA 0.859 55.673 54.840 -0.042 0.000 0.864 181 L CB 0.463 42.489 42.059 -0.055 0.000 1.067 181 L HN 0.147 nan 8.230 nan 0.000 0.477 182 G N -0.502 108.276 108.800 -0.036 0.000 2.211 182 G HA2 -0.192 3.771 3.960 0.005 0.000 0.201 182 G HA3 -0.192 3.771 3.960 0.005 0.000 0.201 182 G C 0.377 175.257 174.900 -0.034 0.000 0.997 182 G CA -0.039 45.041 45.100 -0.032 0.000 0.652 182 G HN 0.179 nan 8.290 nan 0.000 0.500 183 I N 2.077 122.621 120.570 -0.042 0.000 2.494 183 I HA 0.151 4.324 4.170 0.005 0.000 0.289 183 I C 1.077 177.178 176.117 -0.027 0.000 1.106 183 I CA -0.070 61.205 61.300 -0.041 0.000 1.369 183 I CB 0.830 38.797 38.000 -0.054 0.000 1.410 183 I HN -0.119 nan 8.210 nan 0.000 0.523 184 K N 5.929 126.318 120.400 -0.018 0.000 2.504 184 K HA 0.167 4.491 4.320 0.005 0.000 0.199 184 K C 0.001 176.596 176.600 -0.007 0.000 1.028 184 K CA 0.188 56.468 56.287 -0.010 0.000 1.164 184 K CB -0.167 32.329 32.500 -0.007 0.000 0.877 184 K HN 0.465 nan 8.250 nan 0.000 0.508 185 K N 0.485 120.878 120.400 -0.012 0.000 2.690 185 K HA 0.204 4.527 4.320 0.005 0.000 0.264 185 K C -1.693 174.892 176.600 -0.024 0.000 1.040 185 K CA -0.251 56.029 56.287 -0.010 0.000 0.946 185 K CB 1.421 33.916 32.500 -0.007 0.000 1.268 185 K HN -0.246 nan 8.250 nan 0.000 0.473 186 V N 4.514 124.413 119.914 -0.025 0.000 2.540 186 V HA 0.631 4.755 4.120 0.005 0.000 0.302 186 V C -0.351 175.710 176.094 -0.055 0.000 1.035 186 V CA -0.888 61.370 62.300 -0.070 0.000 0.873 186 V CB 1.647 33.417 31.823 -0.089 0.000 0.992 186 V HN 0.631 nan 8.190 nan 0.000 0.428 187 R N 2.508 122.947 120.500 -0.101 0.000 2.854 187 R HA 0.602 4.945 4.340 0.005 0.000 0.271 187 R C -1.622 174.601 176.300 -0.127 0.000 0.994 187 R CA -0.771 55.316 56.100 -0.022 0.000 0.945 187 R CB 2.345 32.647 30.300 0.005 0.000 1.194 187 R HN 0.628 nan 8.270 nan 0.000 0.476 188 Y N -0.531 119.773 120.300 0.006 0.000 2.457 188 Y HA 0.512 5.065 4.550 0.006 0.000 0.333 188 Y C 0.116 176.023 175.900 0.011 0.000 1.119 188 Y CA -0.779 57.328 58.100 0.011 0.000 1.143 188 Y CB 2.176 40.645 38.460 0.015 0.000 1.230 188 Y HN 0.068 nan 8.280 nan 0.000 0.469 189 V N 4.558 124.568 119.914 0.159 0.000 2.482 189 V HA 0.311 4.434 4.120 0.005 0.000 0.295 189 V C -0.926 175.238 176.094 0.117 0.000 1.026 189 V CA -0.734 61.629 62.300 0.105 0.000 0.856 189 V CB 1.267 33.123 31.823 0.056 0.000 1.001 189 V HN 0.464 nan 8.190 nan 0.000 0.424 190 I N 4.763 125.397 120.570 0.106 0.000 2.312 190 I HA 0.398 4.572 4.170 0.005 0.000 0.291 190 I C 0.211 176.372 176.117 0.074 0.000 1.031 190 I CA 0.160 61.516 61.300 0.092 0.000 1.293 190 I CB 0.866 38.912 38.000 0.076 0.000 1.403 190 I HN 0.527 nan 8.210 nan 0.000 0.484 191 N N 4.998 123.736 118.700 0.064 0.000 2.417 191 N HA 0.421 5.165 4.740 0.005 0.000 0.300 191 N C -0.538 175.006 175.510 0.056 0.000 1.102 191 N CA -0.603 52.474 53.050 0.045 0.000 0.886 191 N CB 1.015 39.511 38.487 0.015 0.000 1.203 191 N HN 0.412 nan 8.380 nan 0.000 0.496 192 K N -0.583 119.859 120.400 0.069 0.000 3.167 192 K HA -0.123 4.200 4.320 0.005 0.000 0.272 192 K C -0.433 176.258 176.600 0.151 0.000 1.137 192 K CA 0.571 56.954 56.287 0.160 0.000 0.800 192 K CB -2.197 30.407 32.500 0.173 0.000 1.253 192 K HN 0.429 nan 8.250 nan 0.000 0.497 193 V N -1.717 118.272 119.914 0.125 0.000 2.530 193 V HA 0.251 4.374 4.120 0.005 0.000 0.282 193 V C 1.184 177.351 176.094 0.121 0.000 1.048 193 V CA -0.185 62.173 62.300 0.096 0.000 0.997 193 V CB 1.478 33.348 31.823 0.079 0.000 0.987 193 V HN 0.331 nan 8.190 nan 0.000 0.477 194 R N 3.285 123.832 120.500 0.077 0.000 2.195 194 R HA 0.296 4.639 4.340 0.005 0.000 0.197 194 R C 0.632 176.966 176.300 0.057 0.000 0.990 194 R CA 0.737 56.880 56.100 0.072 0.000 1.048 194 R CB 0.194 30.488 30.300 -0.011 0.000 0.997 194 R HN 0.978 nan 8.270 nan 0.000 0.502 195 N N -0.771 117.953 118.700 0.040 0.000 3.102 195 N HA 0.184 4.927 4.740 0.005 0.000 0.299 195 N C 0.453 175.982 175.510 0.032 0.000 1.482 195 N CA -0.609 52.461 53.050 0.034 0.000 0.785 195 N CB 1.281 39.781 38.487 0.020 0.000 1.680 195 N HN -0.230 nan 8.380 nan 0.000 0.594 196 I N 0.073 120.659 120.570 0.026 0.000 2.500 196 I HA -0.126 4.047 4.170 0.005 0.000 0.252 196 I C 2.659 178.785 176.117 0.015 0.000 1.142 196 I CA 0.788 62.101 61.300 0.022 0.000 1.451 196 I CB -0.229 37.782 38.000 0.019 0.000 1.093 196 I HN 0.634 nan 8.210 nan 0.000 0.430 197 K N 1.647 122.054 120.400 0.013 0.000 2.032 197 K HA -0.237 4.087 4.320 0.005 0.000 0.209 197 K C 1.913 178.521 176.600 0.012 0.000 1.048 197 K CA 1.779 58.071 56.287 0.009 0.000 0.927 197 K CB -0.021 32.484 32.500 0.007 0.000 0.712 197 K HN 0.300 nan 8.250 nan 0.000 0.441 198 E N 0.285 120.495 120.200 0.017 0.000 2.118 198 E HA -0.197 4.156 4.350 0.005 0.000 0.195 198 E C 1.943 178.558 176.600 0.025 0.000 0.992 198 E CA 1.364 57.778 56.400 0.023 0.000 0.804 198 E CB 0.061 29.777 29.700 0.025 0.000 0.741 198 E HN 0.413 nan 8.360 nan 0.000 0.458 199 E N 0.605 120.818 120.200 0.023 0.000 2.110 199 E HA -0.175 4.178 4.350 0.005 0.000 0.193 199 E C 1.892 178.496 176.600 0.006 0.000 0.988 199 E CA 0.916 57.328 56.400 0.020 0.000 0.804 199 E CB 0.063 29.776 29.700 0.022 0.000 0.745 199 E HN 0.147 nan 8.360 nan 0.000 0.458 200 K N 0.384 120.783 120.400 -0.001 0.000 2.155 200 K HA -0.100 4.223 4.320 0.005 0.000 0.203 200 K C 2.082 178.661 176.600 -0.035 0.000 1.052 200 K CA 0.457 56.733 56.287 -0.019 0.000 0.948 200 K CB -0.037 32.452 32.500 -0.018 0.000 0.728 200 K HN 0.025 nan 8.250 nan 0.000 0.448 201 L N 1.260 122.476 121.223 -0.011 0.000 2.201 201 L HA -0.121 4.222 4.340 0.005 0.000 0.212 201 L C 1.715 178.600 176.870 0.025 0.000 1.105 201 L CA 1.339 56.181 54.840 0.004 0.000 0.775 201 L CB -0.158 41.940 42.059 0.065 0.000 0.913 201 L HN 0.078 nan 8.230 nan 0.000 0.440 202 I N -0.099 120.481 120.570 0.016 0.000 2.162 202 I HA -0.227 3.946 4.170 0.005 0.000 0.238 202 I C 2.231 178.328 176.117 -0.033 0.000 1.076 202 I CA 1.316 62.621 61.300 0.008 0.000 1.353 202 I CB -1.180 36.824 38.000 0.005 0.000 1.063 202 I HN 0.288 nan 8.210 nan 0.000 0.408 203 K N 0.681 121.055 120.400 -0.044 0.000 2.515 203 K HA -0.172 4.152 4.320 0.005 0.000 0.196 203 K C 1.911 178.455 176.600 -0.094 0.000 1.038 203 K CA 0.622 56.875 56.287 -0.057 0.000 0.967 203 K CB -0.019 32.456 32.500 -0.041 0.000 0.780 203 K HN 0.295 nan 8.250 nan 0.000 0.483 204 K N 0.316 120.625 120.400 -0.152 0.000 2.186 204 K HA -0.064 4.259 4.320 0.005 0.000 0.202 204 K C 1.214 177.599 176.600 -0.359 0.000 1.052 204 K CA 0.888 57.005 56.287 -0.282 0.000 0.965 204 K CB 0.270 32.523 32.500 -0.412 0.000 0.746 204 K HN 0.201 nan 8.250 nan 0.000 0.457 205 H N -0.359 118.672 119.070 -0.066 0.000 2.652 205 H HA 0.292 4.852 4.556 0.005 0.000 0.274 205 H C -0.229 175.024 175.328 -0.125 0.000 1.021 205 H CA 0.143 56.142 56.048 -0.082 0.000 1.187 205 H CB 0.635 30.348 29.762 -0.082 0.000 1.505 205 H HN 0.069 nan 8.280 nan 0.000 0.530 206 L N 2.073 123.265 121.223 -0.053 0.000 2.422 206 L HA 0.388 4.732 4.340 0.005 0.000 0.264 206 L C -2.499 174.322 176.870 -0.082 0.000 0.984 206 L CA -2.080 52.684 54.840 -0.126 0.000 0.819 206 L CB 2.999 44.898 42.059 -0.267 0.000 1.330 206 L HN -0.147 nan 8.230 nan 0.000 0.410 207 P HA 0.113 nan 4.420 nan 0.000 0.277 207 P C -0.008 177.280 177.300 -0.020 0.000 1.240 207 P CA -0.307 62.775 63.100 -0.030 0.000 0.798 207 P CB 1.704 33.397 31.700 -0.012 0.000 0.979 208 E N 1.597 121.790 120.200 -0.012 0.000 2.153 208 E HA -0.220 4.133 4.350 0.005 0.000 0.194 208 E C 1.200 177.806 176.600 0.009 0.000 0.988 208 E CA 1.806 58.204 56.400 -0.003 0.000 0.811 208 E CB -0.474 29.223 29.700 -0.005 0.000 0.746 208 E HN 0.463 nan 8.360 nan 0.000 0.466 209 D N -0.216 120.191 120.400 0.011 0.000 2.348 209 D HA -0.136 4.507 4.640 0.005 0.000 0.216 209 D C 1.299 177.622 176.300 0.037 0.000 0.970 209 D CA 0.778 54.789 54.000 0.018 0.000 0.889 209 D CB -0.148 40.660 40.800 0.013 0.000 0.912 209 D HN 0.177 nan 8.370 nan 0.000 0.524 210 K N -0.333 120.099 120.400 0.054 0.000 2.323 210 K HA 0.232 4.555 4.320 0.005 0.000 0.197 210 K C 0.589 177.286 176.600 0.162 0.000 1.043 210 K CA -0.015 56.343 56.287 0.118 0.000 0.997 210 K CB 0.723 33.309 32.500 0.144 0.000 0.807 210 K HN 0.172 nan 8.250 nan 0.000 0.497 211 I N 2.182 122.808 120.570 0.094 0.000 2.352 211 I HA -0.039 4.134 4.170 0.005 0.000 0.290 211 I C 0.891 177.049 176.117 0.068 0.000 1.036 211 I CA -0.255 61.103 61.300 0.098 0.000 1.336 211 I CB 1.230 39.257 38.000 0.046 0.000 1.407 211 I HN 0.003 nan 8.210 nan 0.000 0.497 212 L N 6.030 127.298 121.223 0.075 0.000 2.162 212 L HA 0.336 4.679 4.340 0.005 0.000 0.205 212 L C 0.876 177.760 176.870 0.023 0.000 1.086 212 L CA 1.153 56.014 54.840 0.034 0.000 0.778 212 L CB -0.193 41.882 42.059 0.026 0.000 0.928 212 L HN 0.803 nan 8.230 nan 0.000 0.446 213 G N -2.030 106.794 108.800 0.040 0.000 2.322 213 G HA2 0.395 4.358 3.960 0.005 0.000 0.295 213 G HA3 0.395 4.358 3.960 0.005 0.000 0.295 213 G C -1.945 172.985 174.900 0.050 0.000 1.369 213 G CA -0.615 44.505 45.100 0.034 0.000 0.821 213 G HN -0.133 nan 8.290 nan 0.000 0.536 214 I N -0.132 120.470 120.570 0.053 0.000 2.740 214 I HA 0.674 4.847 4.170 0.005 0.000 0.303 214 I C -0.238 175.929 176.117 0.083 0.000 1.044 214 I CA -0.857 60.483 61.300 0.066 0.000 1.064 214 I CB 2.127 40.164 38.000 0.062 0.000 1.249 214 I HN 0.455 nan 8.210 nan 0.000 0.433 215 I N 5.650 126.277 120.570 0.095 0.000 2.478 215 I HA 0.388 4.561 4.170 0.005 0.000 0.287 215 I C -2.508 173.682 176.117 0.121 0.000 1.042 215 I CA -1.858 59.518 61.300 0.127 0.000 1.067 215 I CB 2.222 40.302 38.000 0.132 0.000 1.233 215 I HN 0.256 nan 8.210 nan 0.000 0.431 216 P HA 0.015 nan 4.420 nan 0.000 0.275 216 P C -1.058 176.344 177.300 0.170 0.000 1.228 216 P CA -0.127 63.070 63.100 0.160 0.000 0.786 216 P CB 0.350 32.147 31.700 0.162 0.000 0.927 217 Y N 3.142 123.488 120.300 0.077 0.000 2.526 217 Y HA 0.245 4.798 4.550 0.005 0.000 0.330 217 Y C -0.058 175.923 175.900 0.135 0.000 1.156 217 Y CA 0.530 58.672 58.100 0.070 0.000 1.419 217 Y CB 0.121 38.610 38.460 0.048 0.000 1.250 217 Y HN 0.287 nan 8.280 nan 0.000 0.540 218 N N 4.653 123.091 118.700 -0.436 0.000 2.336 218 N HA 0.083 4.826 4.740 0.005 0.000 0.290 218 N C 0.007 175.308 175.510 -0.349 0.000 1.058 218 N CA -0.417 52.511 53.050 -0.203 0.000 0.865 218 N CB 1.842 40.379 38.487 0.084 0.000 1.581 218 N HN 0.821 nan 8.380 nan 0.000 0.480 219 E N 2.487 122.540 120.200 -0.245 0.000 2.333 219 E HA 0.046 4.399 4.350 0.005 0.000 0.198 219 E C 1.416 177.929 176.600 -0.145 0.000 1.007 219 E CA 0.833 57.141 56.400 -0.154 0.000 0.845 219 E CB -0.005 29.678 29.700 -0.028 0.000 0.766 219 E HN 0.653 nan 8.360 nan 0.000 0.507 220 L N -0.721 120.370 121.223 -0.221 0.000 1.970 220 L HA -0.210 4.133 4.340 0.005 0.000 0.212 220 L C 1.968 178.630 176.870 -0.346 0.000 1.071 220 L CA 1.460 56.105 54.840 -0.324 0.000 0.751 220 L CB -0.633 41.139 42.059 -0.478 0.000 0.889 220 L HN 0.182 nan 8.230 nan 0.000 0.432 221 F N 0.108 119.896 119.950 -0.269 0.000 2.063 221 F HA -0.352 4.178 4.527 0.005 0.000 0.297 221 F C 2.365 178.054 175.800 -0.185 0.000 1.099 221 F CA 1.865 59.698 58.000 -0.277 0.000 1.220 221 F CB -0.795 38.023 39.000 -0.303 0.000 0.972 221 F HN -0.008 nan 8.300 nan 0.000 0.487 222 I N -0.643 119.938 120.570 0.018 0.000 2.133 222 I HA -0.243 3.930 4.170 0.005 0.000 0.238 222 I C 2.375 178.476 176.117 -0.027 0.000 1.074 222 I CA 1.405 62.708 61.300 0.005 0.000 1.342 222 I CB -0.467 37.546 38.000 0.021 0.000 1.053 222 I HN 0.058 nan 8.210 nan 0.000 0.404 223 E N 0.569 120.738 120.200 -0.052 0.000 2.013 223 E HA -0.267 4.087 4.350 0.005 0.000 0.202 223 E C 2.056 178.613 176.600 -0.071 0.000 1.018 223 E CA 1.663 58.029 56.400 -0.056 0.000 0.834 223 E CB -0.271 29.388 29.700 -0.069 0.000 0.770 223 E HN 0.173 nan 8.360 nan 0.000 0.459 224 L N 0.682 121.837 121.223 -0.115 0.000 2.137 224 L HA -0.251 4.092 4.340 0.005 0.000 0.213 224 L C 2.328 179.147 176.870 -0.084 0.000 1.085 224 L CA 1.596 56.363 54.840 -0.121 0.000 0.760 224 L CB -1.029 40.913 42.059 -0.195 0.000 0.893 224 L HN 0.105 nan 8.230 nan 0.000 0.434 225 S N -0.669 114.993 115.700 -0.064 0.000 2.363 225 S HA -0.187 4.286 4.470 0.005 0.000 0.218 225 S C 1.994 176.581 174.600 -0.021 0.000 1.035 225 S CA 1.376 59.558 58.200 -0.030 0.000 1.043 225 S CB -0.269 62.928 63.200 -0.005 0.000 0.986 225 S HN 0.242 nan 8.310 nan 0.000 0.423 226 L N 2.316 123.530 121.223 -0.016 0.000 2.081 226 L HA -0.110 4.233 4.340 0.005 0.000 0.212 226 L C 2.118 178.978 176.870 -0.016 0.000 1.080 226 L CA 2.002 56.836 54.840 -0.010 0.000 0.754 226 L CB -0.825 41.230 42.059 -0.007 0.000 0.893 226 L HN 0.570 nan 8.230 nan 0.000 0.433 227 K N -0.296 120.088 120.400 -0.026 0.000 2.446 227 K HA 0.308 4.631 4.320 0.005 0.000 0.203 227 K C 0.801 177.382 176.600 -0.032 0.000 1.027 227 K CA 0.384 56.654 56.287 -0.028 0.000 1.166 227 K CB -0.308 32.171 32.500 -0.035 0.000 0.869 227 K HN 0.093 nan 8.250 nan 0.000 0.504 228 G N 1.994 110.777 108.800 -0.029 0.000 2.144 228 G HA2 -0.269 3.694 3.960 0.005 0.000 0.251 228 G HA3 -0.269 3.694 3.960 0.005 0.000 0.251 228 G C -0.767 174.111 174.900 -0.036 0.000 0.780 228 G CA 0.655 45.737 45.100 -0.029 0.000 1.183 228 G HN 0.670 nan 8.290 nan 0.000 0.345 229 E N -0.090 120.080 120.200 -0.049 0.000 2.524 229 E HA 0.473 4.826 4.350 0.005 0.000 0.219 229 E C -0.434 176.131 176.600 -0.059 0.000 0.776 229 E CA -1.036 55.331 56.400 -0.055 0.000 0.944 229 E CB 0.686 30.345 29.700 -0.069 0.000 1.719 229 E HN 0.151 nan 8.360 nan 0.000 0.384 230 E N 2.035 122.195 120.200 -0.067 0.000 2.001 230 E HA 0.094 4.447 4.350 0.005 0.000 0.279 230 E C 0.568 177.094 176.600 -0.123 0.000 1.045 230 E CA -0.069 56.297 56.400 -0.055 0.000 0.833 230 E CB -0.120 29.557 29.700 -0.038 0.000 1.077 230 E HN 0.570 nan 8.360 nan 0.000 0.397 231 I N 0.303 120.765 120.570 -0.181 0.000 2.614 231 I HA 0.064 4.237 4.170 0.005 0.000 0.258 231 I C 0.458 176.272 176.117 -0.505 0.000 1.189 231 I CA 0.530 61.567 61.300 -0.438 0.000 1.462 231 I CB 0.006 37.699 38.000 -0.511 0.000 1.092 231 I HN 0.324 nan 8.210 nan 0.000 0.442 232 W N 3.065 124.359 121.300 -0.009 0.000 2.385 232 W HA 0.377 5.040 4.660 0.005 0.000 0.393 232 W C 0.139 176.563 176.519 -0.159 0.000 0.720 232 W CA -0.888 56.507 57.345 0.082 0.000 2.575 232 W CB 0.135 29.743 29.460 0.246 0.000 1.693 232 W HN 0.132 nan 8.180 nan 0.000 0.767 233 Q N -0.400 119.355 119.800 -0.074 0.000 2.256 233 Q HA 0.191 4.534 4.340 0.005 0.000 0.232 233 Q C 1.210 176.910 176.000 -0.500 0.000 0.965 233 Q CA -0.218 55.414 55.803 -0.285 0.000 0.908 233 Q CB 1.449 30.073 28.738 -0.190 0.000 1.209 233 Q HN -0.017 nan 8.270 nan 0.000 0.489 234 S N 0.397 115.744 115.700 -0.587 0.000 2.474 234 S HA -0.133 4.340 4.470 0.005 0.000 0.235 234 S C 1.859 176.358 174.600 -0.168 0.000 0.997 234 S CA 1.467 59.374 58.200 -0.488 0.000 0.949 234 S CB -0.300 62.702 63.200 -0.331 0.000 0.766 234 S HN 0.854 nan 8.310 nan 0.000 0.517 235 T N 0.230 114.691 114.554 -0.155 0.000 3.035 235 T HA -0.024 4.329 4.350 0.005 0.000 0.268 235 T C 0.568 175.230 174.700 -0.064 0.000 1.109 235 T CA 0.480 62.526 62.100 -0.090 0.000 1.119 235 T CB -0.471 68.338 68.868 -0.100 0.000 0.900 235 T HN 0.226 nan 8.240 nan 0.000 0.503 236 N N 2.795 121.459 118.700 -0.059 0.000 2.419 236 N HA 0.270 5.013 4.740 0.005 0.000 0.264 236 N C -1.262 174.319 175.510 0.118 0.000 1.031 236 N CA -2.470 50.558 53.050 -0.037 0.000 0.951 236 N CB 1.711 40.123 38.487 -0.126 0.000 1.101 236 N HN -0.017 nan 8.380 nan 0.000 0.488 237 P HA -0.192 nan 4.420 nan 0.000 0.216 237 P C 0.741 178.188 177.300 0.244 0.000 1.150 237 P CA 1.179 64.368 63.100 0.149 0.000 0.837 237 P CB 0.075 31.833 31.700 0.097 0.000 0.786 238 A N -0.742 122.253 122.820 0.292 0.000 2.076 238 A HA -0.185 4.138 4.320 0.005 0.000 0.220 238 A C 2.065 180.003 177.584 0.590 0.000 1.160 238 A CA 1.061 53.370 52.037 0.454 0.000 0.653 238 A CB -1.873 17.518 19.000 0.651 0.000 0.801 238 A HN 0.127 nan 8.150 nan 0.000 0.455 239 F N 0.833 121.056 119.950 0.454 0.000 2.126 239 F HA -0.204 4.326 4.527 0.005 0.000 0.299 239 F C 2.207 178.129 175.800 0.205 0.000 1.096 239 F CA 1.981 60.208 58.000 0.378 0.000 1.255 239 F CB -0.282 38.880 39.000 0.271 0.000 0.997 239 F HN 0.061 nan 8.300 nan 0.000 0.479 240 V N 0.856 120.915 119.914 0.241 0.000 2.287 240 V HA -0.377 3.746 4.120 0.005 0.000 0.248 240 V C 2.276 178.410 176.094 0.065 0.000 1.053 240 V CA 2.237 64.622 62.300 0.143 0.000 1.027 240 V CB -0.998 30.926 31.823 0.169 0.000 0.646 240 V HN 0.405 nan 8.190 nan 0.000 0.447 241 N N 0.141 118.897 118.700 0.093 0.000 2.069 241 N HA -0.176 4.567 4.740 0.005 0.000 0.191 241 N C 1.813 177.314 175.510 -0.014 0.000 1.031 241 N CA 1.672 54.761 53.050 0.065 0.000 0.852 241 N CB -0.348 38.214 38.487 0.125 0.000 1.018 241 N HN 0.392 nan 8.380 nan 0.000 0.423 242 L N 1.023 122.188 121.223 -0.097 0.000 2.093 242 L HA -0.130 4.213 4.340 0.005 0.000 0.208 242 L C 2.327 179.044 176.870 -0.255 0.000 1.085 242 L CA 1.717 56.402 54.840 -0.259 0.000 0.755 242 L CB -0.812 40.871 42.059 -0.628 0.000 0.904 242 L HN 0.183 nan 8.230 nan 0.000 0.435 243 H N -0.498 118.298 119.070 -0.458 0.000 2.387 243 H HA -0.154 4.405 4.556 0.005 0.000 0.299 243 H C 1.765 177.045 175.328 -0.080 0.000 1.099 243 H CA 2.132 57.979 56.048 -0.336 0.000 1.315 243 H CB -0.108 29.422 29.762 -0.387 0.000 1.380 243 H HN 0.402 nan 8.280 nan 0.000 0.513 244 D N -0.045 120.278 120.400 -0.127 0.000 2.097 244 D HA -0.115 4.528 4.640 0.005 0.000 0.197 244 D C 2.514 178.751 176.300 -0.104 0.000 0.984 244 D CA 1.191 55.116 54.000 -0.125 0.000 0.826 244 D CB -0.316 40.460 40.800 -0.039 0.000 0.973 244 D HN 0.430 nan 8.370 nan 0.000 0.460 245 I N 0.281 120.812 120.570 -0.066 0.000 2.208 245 I HA -0.329 3.844 4.170 0.005 0.000 0.245 245 I C 2.354 178.444 176.117 -0.044 0.000 1.097 245 I CA 1.100 62.374 61.300 -0.044 0.000 1.363 245 I CB -0.242 37.741 38.000 -0.029 0.000 1.051 245 I HN 0.041 nan 8.210 nan 0.000 0.413 246 Y N 1.718 121.917 120.300 -0.168 0.000 2.181 246 Y HA -0.294 4.259 4.550 0.005 0.000 0.288 246 Y C 2.570 178.388 175.900 -0.136 0.000 1.146 246 Y CA 1.710 59.723 58.100 -0.146 0.000 1.164 246 Y CB -0.369 37.996 38.460 -0.159 0.000 0.982 246 Y HN 0.199 nan 8.280 nan 0.000 0.515 247 Q N -0.012 119.611 119.800 -0.295 0.000 2.172 247 Q HA -0.175 4.168 4.340 0.005 0.000 0.200 247 Q C 2.234 178.077 176.000 -0.262 0.000 0.964 247 Q CA 1.489 57.079 55.803 -0.354 0.000 0.855 247 Q CB -0.137 28.438 28.738 -0.271 0.000 0.918 247 Q HN 0.438 nan 8.270 nan 0.000 0.444 248 K N 1.190 121.479 120.400 -0.185 0.000 2.057 248 K HA -0.139 4.184 4.320 0.005 0.000 0.207 248 K C 2.034 178.552 176.600 -0.137 0.000 1.049 248 K CA 0.757 56.970 56.287 -0.125 0.000 0.931 248 K CB -0.127 32.326 32.500 -0.079 0.000 0.714 248 K HN 0.189 nan 8.250 nan 0.000 0.440 249 L N 0.627 121.747 121.223 -0.171 0.000 2.017 249 L HA -0.207 4.136 4.340 0.005 0.000 0.208 249 L C 2.219 178.972 176.870 -0.195 0.000 1.073 249 L CA 1.296 56.041 54.840 -0.158 0.000 0.745 249 L CB -0.223 41.745 42.059 -0.152 0.000 0.894 249 L HN 0.161 nan 8.230 nan 0.000 0.432 250 R N 0.123 120.423 120.500 -0.333 0.000 2.096 250 R HA -0.117 4.226 4.340 0.005 0.000 0.235 250 R C 2.252 178.456 176.300 -0.159 0.000 1.127 250 R CA 1.381 57.314 56.100 -0.279 0.000 0.968 250 R CB -1.100 28.951 30.300 -0.416 0.000 0.861 250 R HN 0.457 nan 8.270 nan 0.000 0.440 251 L N 1.022 122.155 121.223 -0.150 0.000 2.012 251 L HA -0.236 4.107 4.340 0.005 0.000 0.210 251 L C 2.486 179.316 176.870 -0.067 0.000 1.073 251 L CA 1.994 56.777 54.840 -0.095 0.000 0.748 251 L CB -0.429 41.579 42.059 -0.085 0.000 0.891 251 L HN 0.343 nan 8.230 nan 0.000 0.431 252 E N -1.290 118.871 120.200 -0.065 0.000 2.122 252 E HA -0.096 4.257 4.350 0.005 0.000 0.190 252 E C 1.996 178.576 176.600 -0.034 0.000 0.977 252 E CA 0.812 57.187 56.400 -0.042 0.000 0.820 252 E CB -0.224 29.456 29.700 -0.033 0.000 0.770 252 E HN 0.201 nan 8.360 nan 0.000 0.462 253 V N 0.524 120.414 119.914 -0.041 0.000 3.052 253 V HA 0.184 4.307 4.120 0.005 0.000 0.254 253 V C 1.058 177.145 176.094 -0.012 0.000 1.100 253 V CA 0.969 63.255 62.300 -0.022 0.000 1.112 253 V CB -0.283 31.528 31.823 -0.020 0.000 0.738 253 V HN 0.603 nan 8.190 nan 0.000 0.469 254 G N 0.000 108.784 108.800 -0.027 0.000 5.446 254 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 254 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 254 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925