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 3mkn_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVAXXXX XXXGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.046 0.000 0.988 3 K CA 0.000 56.316 56.287 0.049 0.000 0.838 3 K CB 0.000 32.526 32.500 0.044 0.000 1.064 4 R N 2.655 123.188 120.500 0.055 0.000 2.216 4 R HA 0.194 4.533 4.340 -0.003 0.000 0.332 4 R C -0.215 176.119 176.300 0.057 0.000 1.056 4 R CA -0.356 55.775 56.100 0.052 0.000 0.901 4 R CB 0.532 30.866 30.300 0.057 0.000 1.039 4 R HN 0.414 nan 8.270 nan 0.000 0.456 5 K N 4.075 124.504 120.400 0.048 0.000 2.368 5 K HA 0.222 4.540 4.320 -0.003 0.000 0.282 5 K C 0.638 177.272 176.600 0.056 0.000 1.035 5 K CA 0.219 56.537 56.287 0.051 0.000 0.973 5 K CB 0.526 33.050 32.500 0.039 0.000 0.957 5 K HN 0.560 nan 8.250 nan 0.000 0.474 6 I N -0.325 120.288 120.570 0.070 0.000 2.969 6 I HA 0.532 4.700 4.170 -0.003 0.000 0.307 6 I C -0.964 175.209 176.117 0.093 0.000 1.149 6 I CA -1.275 60.070 61.300 0.075 0.000 1.008 6 I CB 1.809 39.859 38.000 0.085 0.000 1.232 6 I HN 0.410 nan 8.210 nan 0.000 0.435 7 I N 4.585 125.209 120.570 0.091 0.000 2.378 7 I HA 0.345 4.513 4.170 -0.003 0.000 0.291 7 I C -0.964 175.219 176.117 0.110 0.000 0.992 7 I CA -0.771 60.607 61.300 0.131 0.000 1.154 7 I CB 1.960 40.039 38.000 0.133 0.000 1.315 7 I HN 0.429 nan 8.210 nan 0.000 0.448 8 L N 6.600 127.895 121.223 0.120 0.000 2.257 8 L HA 0.418 4.757 4.340 -0.003 0.000 0.290 8 L C -0.696 176.233 176.870 0.098 0.000 1.044 8 L CA 0.166 55.067 54.840 0.102 0.000 0.810 8 L CB 0.963 43.083 42.059 0.102 0.000 1.193 8 L HN 0.487 nan 8.230 nan 0.000 0.425 9 D N 4.505 124.955 120.400 0.083 0.000 2.303 9 D HA 0.606 5.245 4.640 -0.003 0.000 0.236 9 D C -0.924 175.417 176.300 0.067 0.000 1.068 9 D CA -0.156 53.888 54.000 0.074 0.000 0.830 9 D CB 0.775 41.613 40.800 0.063 0.000 1.109 9 D HN 0.805 nan 8.370 nan 0.000 0.496 10 C N 2.578 121.916 119.300 0.062 0.000 3.288 10 C HA 0.748 5.206 4.460 -0.003 0.000 0.318 10 C C -1.546 173.476 174.990 0.053 0.000 1.356 10 C CA -0.910 58.146 59.018 0.063 0.000 1.359 10 C CB 1.790 29.570 27.740 0.067 0.000 1.688 10 C HN 0.655 nan 8.230 nan 0.000 0.467 11 D N -0.485 119.952 120.400 0.063 0.000 2.607 11 D HA 0.353 4.991 4.640 -0.003 0.000 0.318 11 D C -2.974 173.352 176.300 0.043 0.000 1.212 11 D CA -1.370 52.664 54.000 0.057 0.000 0.861 11 D CB 0.307 41.163 40.800 0.095 0.000 1.064 11 D HN 0.389 nan 8.370 nan 0.000 0.500 12 P HA 0.366 nan 4.420 nan 0.000 0.267 12 P C 0.675 177.949 177.300 -0.043 0.000 1.209 12 P CA 0.806 63.900 63.100 -0.010 0.000 0.763 12 P CB 0.714 32.392 31.700 -0.037 0.000 0.816 13 G N 2.602 111.371 108.800 -0.052 0.000 3.409 13 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.686 13 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.686 13 G C 0.311 175.204 174.900 -0.013 0.000 1.017 13 G CA -0.589 44.518 45.100 0.012 0.000 0.854 13 G HN 0.547 nan 8.290 nan 0.000 0.508 14 H N 1.380 120.474 119.070 0.040 0.000 2.290 14 H HA -0.036 4.518 4.556 -0.003 0.000 0.298 14 H C 2.218 177.578 175.328 0.053 0.000 1.087 14 H CA 2.107 58.179 56.048 0.040 0.000 1.291 14 H CB 0.242 30.031 29.762 0.044 0.000 1.369 14 H HN 0.504 nan 8.280 nan 0.000 0.492 15 D N -0.140 120.392 120.400 0.220 0.000 2.277 15 D HA -0.075 4.564 4.640 -0.003 0.000 0.208 15 D C 1.342 177.739 176.300 0.161 0.000 0.962 15 D CA 0.709 54.822 54.000 0.188 0.000 0.865 15 D CB -0.257 40.684 40.800 0.235 0.000 0.939 15 D HN 0.437 nan 8.370 nan 0.000 0.510 16 D N 0.543 121.022 120.400 0.132 0.000 2.123 16 D HA -0.138 4.500 4.640 -0.003 0.000 0.196 16 D C 1.998 178.354 176.300 0.093 0.000 0.992 16 D CA 1.472 55.536 54.000 0.107 0.000 0.833 16 D CB -0.066 40.780 40.800 0.077 0.000 0.954 16 D HN 0.131 nan 8.370 nan 0.000 0.455 17 A N 0.713 123.578 122.820 0.074 0.000 1.908 17 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 17 A C 1.999 179.639 177.584 0.095 0.000 1.181 17 A CA 0.983 53.057 52.037 0.062 0.000 0.627 17 A CB -0.493 18.533 19.000 0.042 0.000 0.818 17 A HN 0.119 nan 8.150 nan 0.000 0.445 18 I N 0.022 120.667 120.570 0.125 0.000 2.252 18 I HA -0.194 3.975 4.170 -0.003 0.000 0.245 18 I C 2.888 179.117 176.117 0.187 0.000 1.102 18 I CA 1.234 62.644 61.300 0.183 0.000 1.385 18 I CB -1.744 36.397 38.000 0.235 0.000 1.064 18 I HN 0.347 nan 8.210 nan 0.000 0.414 19 A N 1.036 123.961 122.820 0.174 0.000 1.902 19 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 19 A C 2.407 180.077 177.584 0.144 0.000 1.181 19 A CA 1.286 53.422 52.037 0.165 0.000 0.623 19 A CB -0.744 18.349 19.000 0.155 0.000 0.818 19 A HN 0.361 nan 8.150 nan 0.000 0.443 20 I N -0.803 119.842 120.570 0.123 0.000 2.163 20 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 20 I C 2.771 178.977 176.117 0.149 0.000 1.085 20 I CA 1.715 63.085 61.300 0.116 0.000 1.347 20 I CB -0.320 37.729 38.000 0.081 0.000 1.044 20 I HN 0.407 nan 8.210 nan 0.000 0.408 21 M N 0.659 120.340 119.600 0.136 0.000 2.073 21 M HA -0.270 4.208 4.480 -0.003 0.000 0.258 21 M C 2.408 178.876 176.300 0.279 0.000 1.070 21 M CA 2.175 57.565 55.300 0.150 0.000 1.103 21 M CB -0.471 32.151 32.600 0.037 0.000 1.321 21 M HN 0.202 nan 8.290 nan 0.000 0.405 22 M N -0.312 119.411 119.600 0.205 0.000 2.086 22 M HA -0.162 4.317 4.480 -0.003 0.000 0.261 22 M C 2.271 178.678 176.300 0.178 0.000 1.067 22 M CA 1.931 57.339 55.300 0.180 0.000 1.116 22 M CB -0.700 31.967 32.600 0.112 0.000 1.348 22 M HN 0.449 nan 8.290 nan 0.000 0.407 23 A N 0.169 123.086 122.820 0.162 0.000 1.933 23 A HA 0.001 4.320 4.320 -0.003 0.000 0.218 23 A C 2.263 179.932 177.584 0.141 0.000 1.175 23 A CA 1.808 53.930 52.037 0.142 0.000 0.628 23 A CB -0.765 18.312 19.000 0.129 0.000 0.814 23 A HN 0.513 nan 8.150 nan 0.000 0.444 24 A N -1.526 121.393 122.820 0.165 0.000 2.123 24 A HA 0.123 4.442 4.320 -0.003 0.000 0.214 24 A C 1.937 179.555 177.584 0.056 0.000 1.152 24 A CA 1.846 53.964 52.037 0.134 0.000 0.728 24 A CB -0.111 19.001 19.000 0.188 0.000 0.814 24 A HN 0.344 nan 8.150 nan 0.000 0.464 25 K N -0.921 119.508 120.400 0.049 0.000 2.399 25 K HA 0.087 4.406 4.320 -0.003 0.000 0.196 25 K C 0.491 177.068 176.600 -0.039 0.000 1.117 25 K CA 0.065 56.279 56.287 -0.123 0.000 0.965 25 K CB -0.149 32.195 32.500 -0.260 0.000 0.983 25 K HN 0.476 nan 8.250 nan 0.000 0.531 26 H N 2.193 121.253 119.070 -0.016 0.000 2.646 26 H HA 0.122 4.677 4.556 -0.003 0.000 0.325 26 H C -1.857 173.467 175.328 -0.006 0.000 1.075 26 H CA -1.582 54.460 56.048 -0.010 0.000 1.421 26 H CB 1.662 31.433 29.762 0.015 0.000 1.461 26 H HN -0.019 nan 8.280 nan 0.000 0.525 27 P HA -0.066 nan 4.420 nan 0.000 0.228 27 P C 0.766 178.112 177.300 0.076 0.000 1.151 27 P CA 0.801 63.852 63.100 -0.081 0.000 0.770 27 P CB 0.126 31.727 31.700 -0.164 0.000 0.786 28 A N -0.625 122.378 122.820 0.305 0.000 2.208 28 A HA 0.131 4.449 4.320 -0.003 0.000 0.209 28 A C 1.082 178.762 177.584 0.160 0.000 1.161 28 A CA 0.476 52.658 52.037 0.242 0.000 0.782 28 A CB -0.326 18.837 19.000 0.271 0.000 0.816 28 A HN 0.063 nan 8.150 nan 0.000 0.477 29 I N 0.082 120.751 120.570 0.165 0.000 2.474 29 I HA 0.306 4.474 4.170 -0.003 0.000 0.294 29 I C -1.333 174.838 176.117 0.089 0.000 1.005 29 I CA -0.681 60.689 61.300 0.116 0.000 1.113 29 I CB 1.683 39.758 38.000 0.124 0.000 1.289 29 I HN 0.013 nan 8.210 nan 0.000 0.436 30 D N 6.087 126.533 120.400 0.076 0.000 2.472 30 D HA 0.239 4.877 4.640 -0.003 0.000 0.234 30 D C -0.848 175.498 176.300 0.077 0.000 1.088 30 D CA -0.495 53.545 54.000 0.066 0.000 0.882 30 D CB 0.761 41.593 40.800 0.054 0.000 1.037 30 D HN 0.274 nan 8.370 nan 0.000 0.520 31 L N 5.105 126.377 121.223 0.082 0.000 2.407 31 L HA 0.226 4.564 4.340 -0.003 0.000 0.282 31 L C 0.611 177.544 176.870 0.104 0.000 1.110 31 L CA 0.103 55.001 54.840 0.096 0.000 0.863 31 L CB 0.297 42.414 42.059 0.097 0.000 1.207 31 L HN 0.510 nan 8.230 nan 0.000 0.454 32 L N 4.589 125.888 121.223 0.128 0.000 2.131 32 L HA 0.295 4.633 4.340 -0.003 0.000 0.206 32 L C 1.136 178.137 176.870 0.219 0.000 1.087 32 L CA 0.687 55.627 54.840 0.167 0.000 0.767 32 L CB -0.561 41.605 42.059 0.179 0.000 0.917 32 L HN 0.808 nan 8.230 nan 0.000 0.441 33 G N -0.516 108.417 108.800 0.222 0.000 2.579 33 G HA2 0.522 4.481 3.960 -0.003 0.000 0.292 33 G HA3 0.522 4.481 3.960 -0.003 0.000 0.292 33 G C -1.692 173.309 174.900 0.168 0.000 1.484 33 G CA -0.583 44.632 45.100 0.192 0.000 0.813 33 G HN -0.103 nan 8.290 nan 0.000 0.515 34 I N 1.623 122.265 120.570 0.121 0.000 2.362 34 I HA 0.448 4.617 4.170 -0.003 0.000 0.289 34 I C 0.347 176.543 176.117 0.131 0.000 0.994 34 I CA -0.681 60.681 61.300 0.104 0.000 1.158 34 I CB 2.286 40.316 38.000 0.049 0.000 1.315 34 I HN 0.584 nan 8.210 nan 0.000 0.451 35 T N 4.725 119.359 114.554 0.133 0.000 2.855 35 T HA 0.672 5.020 4.350 -0.003 0.000 0.281 35 T C -0.372 174.370 174.700 0.069 0.000 1.007 35 T CA -0.755 61.421 62.100 0.127 0.000 1.009 35 T CB 1.737 70.694 68.868 0.147 0.000 0.983 35 T HN 0.175 nan 8.240 nan 0.000 0.455 36 I N 2.660 123.251 120.570 0.036 0.000 2.493 36 I HA 0.632 4.801 4.170 -0.003 0.000 0.298 36 I C -0.219 175.902 176.117 0.007 0.000 0.998 36 I CA -1.163 60.145 61.300 0.012 0.000 1.137 36 I CB 1.598 39.588 38.000 -0.016 0.000 1.310 36 I HN 0.575 nan 8.210 nan 0.000 0.445 37 V N 4.673 124.598 119.914 0.019 0.000 2.914 37 V HA 0.781 4.900 4.120 -0.003 0.000 0.314 37 V C 0.072 176.183 176.094 0.029 0.000 1.084 37 V CA -0.610 61.703 62.300 0.023 0.000 0.963 37 V CB 2.133 33.975 31.823 0.031 0.000 1.025 37 V HN 0.927 nan 8.190 nan 0.000 0.432 38 A N 3.445 126.282 122.820 0.028 0.000 2.498 38 A HA 0.716 5.034 4.320 -0.003 0.000 0.239 38 A C 0.923 178.547 177.584 0.067 0.000 1.068 38 A CA 0.853 52.915 52.037 0.041 0.000 0.766 38 A CB 0.192 19.212 19.000 0.033 0.000 1.003 38 A HN 1.937 nan 8.150 nan 0.000 0.497 39 G N 0.352 109.224 108.800 0.121 0.000 3.326 39 G HA2 0.032 3.990 3.960 -0.003 0.000 0.138 39 G HA3 0.032 3.990 3.960 -0.003 0.000 0.138 39 G C 0.817 175.932 174.900 0.358 0.000 1.172 39 G CA 0.470 45.720 45.100 0.251 0.000 1.485 39 G HN 0.498 nan 8.290 nan 0.000 0.725 40 N N 0.392 119.233 118.700 0.235 0.000 2.096 40 N HA -0.079 4.660 4.740 -0.003 0.000 0.195 40 N C 0.815 176.345 175.510 0.033 0.000 1.017 40 N CA 1.416 54.466 53.050 -0.001 0.000 0.870 40 N CB -0.002 38.482 38.487 -0.005 0.000 1.024 40 N HN 0.336 nan 8.380 nan 0.000 0.434 41 Q N -1.125 118.714 119.800 0.065 0.000 2.683 41 Q HA 0.242 4.581 4.340 -0.003 0.000 0.302 41 Q C -0.430 175.605 176.000 0.060 0.000 1.042 41 Q CA -0.437 55.400 55.803 0.056 0.000 0.773 41 Q CB 1.361 30.116 28.738 0.027 0.000 1.508 41 Q HN 0.252 nan 8.270 nan 0.000 0.459 42 T N -1.308 113.274 114.554 0.046 0.000 2.795 42 T HA 0.101 4.450 4.350 -0.003 0.000 0.314 42 T C 1.320 176.033 174.700 0.021 0.000 1.069 42 T CA -0.328 61.794 62.100 0.037 0.000 1.071 42 T CB 0.332 69.218 68.868 0.030 0.000 0.988 42 T HN 0.496 nan 8.240 nan 0.000 0.543 43 L N 1.297 122.530 121.223 0.016 0.000 2.083 43 L HA -0.059 4.280 4.340 -0.003 0.000 0.209 43 L C 2.393 179.256 176.870 -0.012 0.000 1.083 43 L CA 2.277 57.118 54.840 0.003 0.000 0.752 43 L CB -1.143 40.917 42.059 0.002 0.000 0.899 43 L HN 0.919 nan 8.230 nan 0.000 0.433 44 D N -0.436 119.958 120.400 -0.009 0.000 2.116 44 D HA -0.304 4.335 4.640 -0.003 0.000 0.193 44 D C 1.798 178.080 176.300 -0.029 0.000 0.998 44 D CA 1.992 55.981 54.000 -0.019 0.000 0.836 44 D CB -0.373 40.420 40.800 -0.011 0.000 0.951 44 D HN 0.443 nan 8.370 nan 0.000 0.449 45 K N -0.027 120.360 120.400 -0.022 0.000 2.076 45 K HA -0.048 4.271 4.320 -0.003 0.000 0.204 45 K C 2.566 179.137 176.600 -0.047 0.000 1.051 45 K CA 1.644 57.911 56.287 -0.032 0.000 0.949 45 K CB -0.256 32.234 32.500 -0.017 0.000 0.726 45 K HN 0.373 nan 8.250 nan 0.000 0.443 46 T N 0.459 114.995 114.554 -0.031 0.000 2.867 46 T HA -0.122 4.227 4.350 -0.003 0.000 0.268 46 T C 1.891 176.557 174.700 -0.057 0.000 1.057 46 T CA 0.811 62.889 62.100 -0.036 0.000 1.136 46 T CB -0.256 68.609 68.868 -0.005 0.000 0.874 46 T HN 0.047 nan 8.240 nan 0.000 0.466 47 L N 0.997 122.187 121.223 -0.056 0.000 2.017 47 L HA 0.171 4.510 4.340 -0.003 0.000 0.208 47 L C 2.407 179.216 176.870 -0.102 0.000 1.073 47 L CA 1.448 56.244 54.840 -0.073 0.000 0.745 47 L CB -0.708 41.311 42.059 -0.066 0.000 0.894 47 L HN 0.293 nan 8.230 nan 0.000 0.432 48 I N -0.002 120.505 120.570 -0.104 0.000 2.208 48 I HA -0.329 3.839 4.170 -0.003 0.000 0.245 48 I C 2.114 178.105 176.117 -0.209 0.000 1.097 48 I CA 1.262 62.479 61.300 -0.138 0.000 1.363 48 I CB -0.552 37.381 38.000 -0.112 0.000 1.051 48 I HN 0.405 nan 8.210 nan 0.000 0.413 49 N N 1.148 119.734 118.700 -0.190 0.000 2.069 49 N HA -0.139 4.599 4.740 -0.003 0.000 0.191 49 N C 1.911 177.273 175.510 -0.247 0.000 1.031 49 N CA 1.707 54.610 53.050 -0.245 0.000 0.852 49 N CB -0.968 37.423 38.487 -0.160 0.000 1.018 49 N HN 0.427 nan 8.380 nan 0.000 0.423 50 G N 1.478 110.183 108.800 -0.158 0.000 2.446 50 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.217 50 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.217 50 G C 1.684 176.494 174.900 -0.150 0.000 1.168 50 G CA 0.523 45.551 45.100 -0.121 0.000 0.771 50 G HN 0.240 nan 8.290 nan 0.000 0.551 51 L N 0.136 121.257 121.223 -0.169 0.000 2.083 51 L HA -0.085 4.253 4.340 -0.003 0.000 0.209 51 L C 2.697 179.433 176.870 -0.224 0.000 1.083 51 L CA 1.165 55.905 54.840 -0.167 0.000 0.752 51 L CB -0.558 41.411 42.059 -0.150 0.000 0.899 51 L HN 0.285 nan 8.230 nan 0.000 0.433 52 N N -0.593 117.880 118.700 -0.379 0.000 2.069 52 N HA -0.181 4.557 4.740 -0.003 0.000 0.191 52 N C 1.855 177.060 175.510 -0.508 0.000 1.031 52 N CA 1.182 53.839 53.050 -0.655 0.000 0.852 52 N CB -0.063 37.564 38.487 -1.433 0.000 1.018 52 N HN 0.032 nan 8.380 nan 0.000 0.423 53 V N 0.798 120.488 119.914 -0.373 0.000 2.287 53 V HA -0.310 3.808 4.120 -0.003 0.000 0.248 53 V C 2.399 178.478 176.094 -0.025 0.000 1.053 53 V CA 1.415 63.665 62.300 -0.083 0.000 1.027 53 V CB -0.532 31.262 31.823 -0.049 0.000 0.646 53 V HN 0.527 nan 8.190 nan 0.000 0.447 54 C N -0.756 118.513 119.300 -0.053 0.000 2.429 54 C HA -0.197 4.261 4.460 -0.003 0.000 0.277 54 C C 2.832 177.822 174.990 0.000 0.000 1.262 54 C CA 1.484 60.495 59.018 -0.012 0.000 1.733 54 C CB -0.983 26.738 27.740 -0.031 0.000 2.010 54 C HN 0.674 nan 8.230 nan 0.000 0.483 55 Q N 1.042 120.824 119.800 -0.030 0.000 2.050 55 Q HA -0.244 4.095 4.340 -0.003 0.000 0.202 55 Q C 2.281 178.305 176.000 0.041 0.000 0.980 55 Q CA 1.754 57.554 55.803 -0.005 0.000 0.840 55 Q CB -0.185 28.536 28.738 -0.029 0.000 0.898 55 Q HN 0.646 nan 8.270 nan 0.000 0.424 56 K N -0.037 120.410 120.400 0.078 0.000 2.097 56 K HA -0.085 4.233 4.320 -0.003 0.000 0.206 56 K C 1.701 178.344 176.600 0.071 0.000 1.049 56 K CA 1.051 57.411 56.287 0.121 0.000 0.933 56 K CB 0.017 32.669 32.500 0.253 0.000 0.717 56 K HN 0.277 nan 8.250 nan 0.000 0.442 57 L N 0.944 122.200 121.223 0.054 0.000 2.591 57 L HA 0.069 4.408 4.340 -0.003 0.000 0.228 57 L C -0.259 176.708 176.870 0.161 0.000 1.133 57 L CA 0.204 55.076 54.840 0.053 0.000 0.880 57 L CB -0.215 41.818 42.059 -0.044 0.000 1.033 57 L HN 0.249 nan 8.230 nan 0.000 0.450 58 E N 0.764 121.027 120.200 0.105 0.000 2.328 58 E HA -0.232 4.116 4.350 -0.003 0.000 0.233 58 E C -0.115 176.547 176.600 0.103 0.000 1.219 58 E CA 0.282 56.736 56.400 0.090 0.000 0.717 58 E CB -1.393 28.358 29.700 0.085 0.000 1.210 58 E HN 0.488 nan 8.360 nan 0.000 0.381 59 I N 1.234 121.868 120.570 0.106 0.000 2.325 59 I HA 0.061 4.230 4.170 -0.003 0.000 0.291 59 I C 1.275 177.416 176.117 0.041 0.000 1.019 59 I CA -0.210 61.148 61.300 0.097 0.000 1.302 59 I CB 0.703 38.775 38.000 0.120 0.000 1.401 59 I HN 0.090 nan 8.210 nan 0.000 0.485 60 N N 4.991 123.707 118.700 0.028 0.000 2.230 60 N HA 0.088 4.827 4.740 -0.003 0.000 0.202 60 N C 0.000 175.505 175.510 -0.009 0.000 1.119 60 N CA 0.047 53.098 53.050 0.003 0.000 0.851 60 N CB 0.671 39.159 38.487 0.003 0.000 0.990 60 N HN 0.267 nan 8.380 nan 0.000 0.497 61 V N 4.005 123.921 119.914 0.003 0.000 2.673 61 V HA 0.049 4.168 4.120 -0.003 0.000 0.303 61 V C -1.702 174.358 176.094 -0.056 0.000 1.046 61 V CA -0.866 61.436 62.300 0.003 0.000 1.126 61 V CB 0.493 32.338 31.823 0.036 0.000 0.934 61 V HN 0.123 nan 8.190 nan 0.000 0.487 62 P HA 0.156 nan 4.420 nan 0.000 0.268 62 P C -0.854 176.228 177.300 -0.364 0.000 1.205 62 P CA 0.025 62.959 63.100 -0.275 0.000 0.771 62 P CB 0.820 32.333 31.700 -0.313 0.000 0.858 63 V N 4.468 124.087 119.914 -0.493 0.000 2.417 63 V HA 0.313 4.431 4.120 -0.003 0.000 0.291 63 V C -0.501 175.253 176.094 -0.567 0.000 1.024 63 V CA -0.437 61.651 62.300 -0.354 0.000 0.861 63 V CB 0.754 32.456 31.823 -0.201 0.000 0.985 63 V HN 0.399 nan 8.190 nan 0.000 0.436 64 Y N 2.378 122.564 120.300 -0.191 0.000 2.341 64 Y HA 0.708 5.257 4.550 -0.002 0.000 0.338 64 Y C 0.510 176.320 175.900 -0.149 0.000 0.965 64 Y CA -0.735 57.258 58.100 -0.177 0.000 1.108 64 Y CB 1.794 40.130 38.460 -0.207 0.000 1.180 64 Y HN 0.704 nan 8.280 nan 0.000 0.458 65 A N 2.213 125.002 122.820 -0.051 0.000 2.366 65 A HA 0.654 4.972 4.320 -0.003 0.000 0.272 65 A C 0.596 178.000 177.584 -0.300 0.000 1.135 65 A CA 0.477 52.441 52.037 -0.122 0.000 0.804 65 A CB -0.015 18.916 19.000 -0.115 0.000 1.064 65 A HN 0.953 nan 8.150 nan 0.000 0.499 66 G N 1.380 110.027 108.800 -0.255 0.000 3.410 66 G HA2 0.476 4.434 3.960 -0.003 0.000 0.189 66 G HA3 0.476 4.434 3.960 -0.003 0.000 0.189 66 G C 0.071 174.896 174.900 -0.125 0.000 1.404 66 G CA -0.662 44.223 45.100 -0.358 0.000 0.898 66 G HN 0.534 nan 8.290 nan 0.000 0.650 67 M N 2.619 122.265 119.600 0.077 0.000 2.227 67 M HA 0.192 4.670 4.480 -0.003 0.000 0.349 67 M C -1.607 174.728 176.300 0.059 0.000 1.443 67 M CA -2.251 53.122 55.300 0.122 0.000 1.110 67 M CB 1.068 33.725 32.600 0.095 0.000 1.773 67 M HN 0.214 nan 8.290 nan 0.000 0.463 68 P HA 0.034 nan 4.420 nan 0.000 0.245 68 P C -0.274 177.044 177.300 0.030 0.000 1.206 68 P CA 0.736 63.860 63.100 0.039 0.000 0.781 68 P CB 0.746 32.471 31.700 0.042 0.000 0.994 69 Q N -0.186 119.631 119.800 0.028 0.000 2.456 69 Q HA 0.434 4.772 4.340 -0.003 0.000 0.284 69 Q C -2.768 173.230 176.000 -0.003 0.000 1.061 69 Q CA -2.389 53.420 55.803 0.011 0.000 0.799 69 Q CB 2.499 31.244 28.738 0.011 0.000 1.445 69 Q HN -0.068 nan 8.270 nan 0.000 0.411 70 P HA 0.073 nan 4.420 nan 0.000 0.273 70 P C 0.498 177.780 177.300 -0.029 0.000 1.250 70 P CA -0.018 63.054 63.100 -0.046 0.000 0.793 70 P CB 0.479 32.126 31.700 -0.088 0.000 1.011 71 I N -2.500 118.052 120.570 -0.031 0.000 2.676 71 I HA -0.039 4.129 4.170 -0.003 0.000 0.259 71 I C 1.726 177.834 176.117 -0.015 0.000 1.194 71 I CA 1.603 62.892 61.300 -0.018 0.000 1.473 71 I CB -0.237 37.754 38.000 -0.016 0.000 1.096 71 I HN 0.172 nan 8.210 nan 0.000 0.443 72 M N 0.836 120.425 119.600 -0.019 0.000 2.069 72 M HA 0.227 4.705 4.480 -0.003 0.000 0.208 72 M C 0.597 176.892 176.300 -0.009 0.000 1.459 72 M CA -0.118 55.177 55.300 -0.009 0.000 0.992 72 M CB 0.656 33.258 32.600 0.003 0.000 1.566 72 M HN 0.176 nan 8.290 nan 0.000 0.571 73 R N 1.652 122.144 120.500 -0.013 0.000 2.707 73 R HA 0.227 4.566 4.340 -0.003 0.000 0.270 73 R C -0.486 175.797 176.300 -0.028 0.000 1.083 73 R CA -0.405 55.688 56.100 -0.011 0.000 1.182 73 R CB 0.148 30.448 30.300 -0.001 0.000 1.084 73 R HN 0.166 nan 8.270 nan 0.000 0.528 74 Q N 1.795 121.581 119.800 -0.024 0.000 2.311 74 Q HA -0.061 4.277 4.340 -0.003 0.000 0.272 74 Q C -0.394 175.590 176.000 -0.028 0.000 1.012 74 Q CA 0.437 56.230 55.803 -0.016 0.000 0.891 74 Q CB 0.805 29.541 28.738 -0.003 0.000 1.201 74 Q HN 0.609 nan 8.270 nan 0.000 0.391 75 Q N 2.520 122.311 119.800 -0.015 0.000 2.315 75 Q HA 0.189 4.527 4.340 -0.003 0.000 0.289 75 Q C -0.435 175.569 176.000 0.008 0.000 1.044 75 Q CA 0.083 55.876 55.803 -0.018 0.000 0.920 75 Q CB 0.319 29.060 28.738 0.006 0.000 1.214 75 Q HN 0.589 nan 8.270 nan 0.000 0.392 76 I N 1.086 121.650 120.570 -0.010 0.000 2.693 76 I HA 0.708 4.877 4.170 -0.003 0.000 0.303 76 I C -0.436 175.776 176.117 0.159 0.000 1.025 76 I CA -1.212 60.135 61.300 0.077 0.000 1.086 76 I CB 1.676 39.703 38.000 0.047 0.000 1.268 76 I HN 0.378 nan 8.210 nan 0.000 0.440 77 V N 1.387 121.446 119.914 0.241 0.000 3.103 77 V HA 1.010 5.128 4.120 -0.003 0.000 0.318 77 V C 0.218 176.467 176.094 0.258 0.000 1.114 77 V CA -0.396 62.067 62.300 0.270 0.000 1.020 77 V CB 1.197 33.113 31.823 0.155 0.000 1.085 77 V HN 1.167 nan 8.190 nan 0.000 0.446 87 L N 0.821 121.888 121.223 -0.260 0.000 2.481 87 L HA 0.423 4.761 4.340 -0.003 0.000 0.263 87 L C -0.875 175.769 176.870 -0.376 0.000 1.537 87 L CA -0.646 53.821 54.840 -0.621 0.000 0.741 87 L CB 0.289 42.150 42.059 -0.329 0.000 0.974 87 L HN 0.092 nan 8.230 nan 0.000 0.519 88 D N 0.749 120.984 120.400 -0.276 0.000 2.344 88 D HA 0.656 5.294 4.640 -0.003 0.000 0.244 88 D C 0.867 176.863 176.300 -0.507 0.000 1.134 88 D CA 0.731 54.429 54.000 -0.502 0.000 0.930 88 D CB 1.793 41.891 40.800 -1.171 0.000 1.175 88 D HN 0.554 nan 8.370 nan 0.000 0.437 89 G N 0.963 109.467 108.800 -0.493 0.000 2.882 89 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.198 89 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.198 89 G C -2.324 172.455 174.900 -0.201 0.000 1.977 89 G CA -0.600 44.372 45.100 -0.213 0.000 1.541 89 G HN 0.538 nan 8.290 nan 0.000 0.567 90 P HA 0.488 nan 4.420 nan 0.000 0.269 90 P C 0.021 176.945 177.300 -0.626 0.000 1.209 90 P CA 0.446 63.240 63.100 -0.510 0.000 0.776 90 P CB 1.360 32.595 31.700 -0.774 0.000 0.876 91 V N 0.099 119.686 119.914 -0.546 0.000 2.398 91 V HA 0.565 4.684 4.120 -0.003 0.000 0.286 91 V C -0.545 175.267 176.094 -0.470 0.000 1.026 91 V CA -0.732 61.327 62.300 -0.403 0.000 0.868 91 V CB 0.429 32.142 31.823 -0.184 0.000 0.982 91 V HN 0.183 nan 8.190 nan 0.000 0.443 92 F N 1.791 121.714 119.950 -0.046 0.000 2.450 92 F HA 0.649 5.174 4.527 -0.003 0.000 0.332 92 F C 0.773 176.554 175.800 -0.032 0.000 1.093 92 F CA -0.712 57.263 58.000 -0.042 0.000 1.003 92 F CB 1.286 40.255 39.000 -0.050 0.000 1.151 92 F HN 0.488 nan 8.300 nan 0.000 0.474 93 E N 2.053 122.354 120.200 0.169 0.000 2.409 93 E HA 0.186 4.534 4.350 -0.003 0.000 0.257 93 E C -2.224 174.421 176.600 0.075 0.000 1.150 93 E CA -1.947 54.505 56.400 0.087 0.000 0.942 93 E CB -0.120 29.616 29.700 0.060 0.000 0.979 93 E HN 0.240 nan 8.360 nan 0.000 0.447 94 P HA -0.059 nan 4.420 nan 0.000 0.262 94 P C -0.355 176.949 177.300 0.006 0.000 1.182 94 P CA -0.102 63.009 63.100 0.020 0.000 0.761 94 P CB 0.232 31.938 31.700 0.010 0.000 0.795 95 L N 4.369 125.583 121.223 -0.014 0.000 2.410 95 L HA 0.163 4.502 4.340 -0.003 0.000 0.273 95 L C 1.168 178.017 176.870 -0.035 0.000 1.144 95 L CA 1.091 55.907 54.840 -0.041 0.000 0.863 95 L CB 0.124 42.139 42.059 -0.072 0.000 1.140 95 L HN 0.542 nan 8.230 nan 0.000 0.463 96 T N 1.225 115.758 114.554 -0.035 0.000 2.955 96 T HA 0.277 4.625 4.350 -0.003 0.000 0.251 96 T C 1.012 175.685 174.700 -0.045 0.000 1.002 96 T CA -0.305 61.775 62.100 -0.033 0.000 0.970 96 T CB 0.009 68.864 68.868 -0.022 0.000 1.091 96 T HN 0.461 nan 8.240 nan 0.000 0.495 97 R N 2.449 122.916 120.500 -0.055 0.000 2.641 97 R HA 0.395 4.733 4.340 -0.003 0.000 0.269 97 R C 0.102 176.353 176.300 -0.082 0.000 1.074 97 R CA -0.001 56.058 56.100 -0.068 0.000 1.133 97 R CB 0.534 30.790 30.300 -0.073 0.000 1.029 97 R HN 0.654 nan 8.270 nan 0.000 0.488 98 Q N 0.475 120.220 119.800 -0.091 0.000 2.484 98 Q HA 0.654 4.993 4.340 -0.003 0.000 0.285 98 Q C -1.216 174.701 176.000 -0.138 0.000 1.097 98 Q CA -1.095 54.647 55.803 -0.101 0.000 0.802 98 Q CB 1.694 30.384 28.738 -0.081 0.000 1.444 98 Q HN 0.563 nan 8.270 nan 0.000 0.429 99 A N 1.259 123.994 122.820 -0.142 0.000 2.386 99 A HA 0.241 4.559 4.320 -0.003 0.000 0.248 99 A C 0.078 177.533 177.584 -0.216 0.000 1.082 99 A CA -0.407 51.514 52.037 -0.194 0.000 0.789 99 A CB 0.188 19.098 19.000 -0.150 0.000 1.025 99 A HN 0.654 nan 8.150 nan 0.000 0.490 100 E N 0.544 120.532 120.200 -0.352 0.000 2.409 100 E HA 0.093 4.441 4.350 -0.003 0.000 0.257 100 E C 1.411 177.938 176.600 -0.122 0.000 1.150 100 E CA 0.716 56.934 56.400 -0.305 0.000 0.942 100 E CB 0.560 29.894 29.700 -0.610 0.000 0.979 100 E HN 0.727 nan 8.360 nan 0.000 0.447 101 S N -0.284 115.395 115.700 -0.034 0.000 2.489 101 S HA -0.030 4.439 4.470 -0.003 0.000 0.228 101 S C 0.823 175.478 174.600 0.092 0.000 0.995 101 S CA 0.173 58.386 58.200 0.023 0.000 0.934 101 S CB -0.072 63.144 63.200 0.026 0.000 0.771 101 S HN 0.333 nan 8.310 nan 0.000 0.522 102 T N 3.512 118.168 114.554 0.168 0.000 2.851 102 T HA 0.115 4.463 4.350 -0.003 0.000 0.298 102 T C -0.069 174.807 174.700 0.294 0.000 0.977 102 T CA -0.241 62.011 62.100 0.253 0.000 1.126 102 T CB 0.215 69.279 68.868 0.325 0.000 0.916 102 T HN 0.371 nan 8.240 nan 0.000 0.529 103 H N 2.221 121.379 119.070 0.147 0.000 3.001 103 H HA 0.103 4.657 4.556 -0.003 0.000 0.334 103 H C 1.349 176.763 175.328 0.143 0.000 1.034 103 H CA 0.274 56.397 56.048 0.124 0.000 1.420 103 H CB 0.735 30.541 29.762 0.073 0.000 1.405 103 H HN 0.800 nan 8.280 nan 0.000 0.593 104 A N 5.098 127.915 122.820 -0.005 0.000 1.940 104 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 104 A C 2.641 180.344 177.584 0.198 0.000 1.176 104 A CA 1.679 53.786 52.037 0.115 0.000 0.631 104 A CB -0.706 18.321 19.000 0.046 0.000 0.814 104 A HN 0.569 nan 8.150 nan 0.000 0.446 105 V N 0.078 120.220 119.914 0.379 0.000 2.287 105 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 105 V C 2.547 178.700 176.094 0.100 0.000 1.053 105 V CA 2.495 64.922 62.300 0.211 0.000 1.027 105 V CB -0.649 31.273 31.823 0.165 0.000 0.646 105 V HN 0.697 nan 8.190 nan 0.000 0.447 106 K N -0.887 119.592 120.400 0.131 0.000 2.025 106 K HA -0.239 4.079 4.320 -0.003 0.000 0.207 106 K C 2.278 178.879 176.600 0.002 0.000 1.049 106 K CA 1.838 58.158 56.287 0.055 0.000 0.933 106 K CB -0.391 32.161 32.500 0.086 0.000 0.714 106 K HN 0.505 nan 8.250 nan 0.000 0.438 107 Y N 1.568 121.790 120.300 -0.130 0.000 2.114 107 Y HA -0.270 4.279 4.550 -0.003 0.000 0.282 107 Y C 1.726 177.484 175.900 -0.235 0.000 1.165 107 Y CA 1.873 59.777 58.100 -0.327 0.000 1.148 107 Y CB -0.285 37.651 38.460 -0.874 0.000 0.972 107 Y HN 0.047 nan 8.280 nan 0.000 0.504 108 I N -0.317 120.058 120.570 -0.325 0.000 2.179 108 I HA -0.331 3.837 4.170 -0.003 0.000 0.242 108 I C 2.392 178.345 176.117 -0.273 0.000 1.088 108 I CA 1.650 62.749 61.300 -0.334 0.000 1.357 108 I CB -0.408 37.530 38.000 -0.103 0.000 1.051 108 I HN 0.235 nan 8.210 nan 0.000 0.409 109 I N 0.634 121.106 120.570 -0.164 0.000 2.127 109 I HA -0.334 3.835 4.170 -0.003 0.000 0.241 109 I C 2.093 178.122 176.117 -0.147 0.000 1.075 109 I CA 1.551 62.778 61.300 -0.122 0.000 1.334 109 I CB -0.554 37.404 38.000 -0.071 0.000 1.040 109 I HN 0.233 nan 8.210 nan 0.000 0.405 110 D N 0.325 120.628 120.400 -0.161 0.000 2.144 110 D HA -0.137 4.501 4.640 -0.003 0.000 0.199 110 D C 2.236 178.427 176.300 -0.181 0.000 0.984 110 D CA 1.529 55.448 54.000 -0.136 0.000 0.834 110 D CB -0.381 40.363 40.800 -0.094 0.000 0.955 110 D HN 0.295 nan 8.370 nan 0.000 0.465 111 T N 0.801 115.157 114.554 -0.330 0.000 2.737 111 T HA -0.017 4.331 4.350 -0.003 0.000 0.265 111 T C 2.233 176.809 174.700 -0.206 0.000 1.038 111 T CA 0.459 62.359 62.100 -0.333 0.000 1.144 111 T CB -0.220 68.254 68.868 -0.657 0.000 0.866 111 T HN 0.101 nan 8.240 nan 0.000 0.434 112 L N 0.379 121.481 121.223 -0.202 0.000 2.046 112 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 112 L C 2.730 179.547 176.870 -0.088 0.000 1.077 112 L CA 0.899 55.664 54.840 -0.124 0.000 0.747 112 L CB -0.515 41.476 42.059 -0.113 0.000 0.896 112 L HN 0.235 nan 8.230 nan 0.000 0.432 113 M N -0.523 119.024 119.600 -0.088 0.000 2.213 113 M HA -0.136 4.342 4.480 -0.003 0.000 0.263 113 M C 2.380 178.649 176.300 -0.050 0.000 1.062 113 M CA 1.757 57.020 55.300 -0.061 0.000 1.105 113 M CB -1.301 31.265 32.600 -0.055 0.000 1.385 113 M HN 0.278 nan 8.290 nan 0.000 0.417 114 A N 0.049 122.834 122.820 -0.058 0.000 2.167 114 A HA 0.060 4.378 4.320 -0.003 0.000 0.214 114 A C 1.463 179.026 177.584 -0.034 0.000 1.151 114 A CA 0.684 52.696 52.037 -0.041 0.000 0.735 114 A CB -0.478 18.498 19.000 -0.039 0.000 0.802 114 A HN 0.528 nan 8.150 nan 0.000 0.467 115 S N -0.536 115.139 115.700 -0.042 0.000 2.681 115 S HA 0.305 4.774 4.470 -0.003 0.000 0.270 115 S C -0.127 174.459 174.600 -0.023 0.000 1.209 115 S CA -0.300 57.881 58.200 -0.032 0.000 0.988 115 S CB 0.709 63.885 63.200 -0.040 0.000 1.006 115 S HN 0.217 nan 8.310 nan 0.000 0.558 116 D N -0.078 120.312 120.400 -0.016 0.000 2.427 116 D HA 0.280 4.918 4.640 -0.003 0.000 0.224 116 D C 1.203 177.496 176.300 -0.012 0.000 1.157 116 D CA 0.749 54.742 54.000 -0.012 0.000 0.828 116 D CB -0.097 40.699 40.800 -0.007 0.000 0.974 116 D HN 0.970 nan 8.370 nan 0.000 0.498 117 G N 2.522 111.312 108.800 -0.016 0.000 2.136 117 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.242 117 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.242 117 G C 0.556 175.451 174.900 -0.009 0.000 0.989 117 G CA 0.393 45.484 45.100 -0.015 0.000 0.682 117 G HN 0.383 nan 8.290 nan 0.000 0.522 118 D N -0.315 120.082 120.400 -0.006 0.000 2.349 118 D HA 0.194 4.832 4.640 -0.003 0.000 0.214 118 D C 1.045 177.349 176.300 0.006 0.000 1.063 118 D CA -0.286 53.716 54.000 0.002 0.000 0.847 118 D CB 0.096 40.899 40.800 0.006 0.000 0.933 118 D HN 0.495 nan 8.370 nan 0.000 0.513 119 I N 0.961 121.530 120.570 -0.002 0.000 2.428 119 I HA 0.149 4.317 4.170 -0.003 0.000 0.289 119 I C 0.125 176.245 176.117 0.005 0.000 1.019 119 I CA -0.152 61.149 61.300 0.001 0.000 1.351 119 I CB 1.492 39.481 38.000 -0.017 0.000 1.412 119 I HN -0.255 nan 8.210 nan 0.000 0.513 120 T N 6.988 121.554 114.554 0.021 0.000 2.824 120 T HA 0.506 4.854 4.350 -0.003 0.000 0.280 120 T C -0.077 174.638 174.700 0.026 0.000 0.995 120 T CA -0.554 61.561 62.100 0.026 0.000 1.009 120 T CB 0.916 69.813 68.868 0.049 0.000 0.955 120 T HN 0.265 nan 8.240 nan 0.000 0.452 121 L N 2.986 124.215 121.223 0.011 0.000 2.326 121 L HA 0.538 4.877 4.340 -0.003 0.000 0.278 121 L C -0.322 176.563 176.870 0.025 0.000 1.092 121 L CA -0.831 54.017 54.840 0.015 0.000 0.810 121 L CB 1.137 43.191 42.059 -0.008 0.000 1.153 121 L HN 0.351 nan 8.230 nan 0.000 0.439 122 V N 3.742 123.683 119.914 0.044 0.000 2.315 122 V HA 0.251 4.370 4.120 -0.003 0.000 0.265 122 V C -2.365 173.762 176.094 0.054 0.000 1.019 122 V CA -1.408 60.924 62.300 0.054 0.000 0.824 122 V CB 0.976 32.847 31.823 0.080 0.000 1.072 122 V HN 0.592 nan 8.190 nan 0.000 0.448 123 P HA 0.268 nan 4.420 nan 0.000 0.287 123 P C 0.383 177.715 177.300 0.053 0.000 1.281 123 P CA -0.081 63.043 63.100 0.040 0.000 0.781 123 P CB 1.580 33.291 31.700 0.018 0.000 0.903 124 V N 0.639 120.594 119.914 0.069 0.000 3.166 124 V HA 0.603 4.722 4.120 -0.003 0.000 0.332 124 V C 0.413 176.563 176.094 0.093 0.000 1.434 124 V CA 0.207 62.558 62.300 0.085 0.000 1.121 124 V CB 0.335 32.218 31.823 0.101 0.000 1.062 124 V HN 0.500 nan 8.190 nan 0.000 0.489 125 G N 0.358 109.206 108.800 0.080 0.000 3.209 125 G HA2 0.719 4.677 3.960 -0.003 0.000 0.236 125 G HA3 0.719 4.677 3.960 -0.003 0.000 0.236 125 G C -3.194 171.732 174.900 0.043 0.000 1.329 125 G CA -2.000 43.154 45.100 0.090 0.000 1.015 125 G HN 0.214 nan 8.290 nan 0.000 0.571 126 P HA 0.152 nan 4.420 nan 0.000 0.269 126 P C 0.391 177.675 177.300 -0.027 0.000 1.217 126 P CA -0.008 63.049 63.100 -0.070 0.000 0.783 126 P CB 0.687 32.313 31.700 -0.124 0.000 0.898 127 L N 0.860 122.063 121.223 -0.033 0.000 2.629 127 L HA 0.008 4.347 4.340 -0.003 0.000 0.230 127 L C 1.765 178.629 176.870 -0.009 0.000 1.151 127 L CA 0.363 55.197 54.840 -0.009 0.000 0.924 127 L CB -0.560 41.502 42.059 0.005 0.000 1.137 127 L HN 0.359 nan 8.230 nan 0.000 0.457 128 S N 0.415 116.106 115.700 -0.015 0.000 2.359 128 S HA -0.203 4.265 4.470 -0.003 0.000 0.223 128 S C 1.705 176.317 174.600 0.020 0.000 1.039 128 S CA 1.677 59.874 58.200 -0.004 0.000 1.042 128 S CB -0.263 62.935 63.200 -0.004 0.000 0.915 128 S HN 0.544 nan 8.310 nan 0.000 0.439 129 N N 1.455 120.176 118.700 0.035 0.000 2.104 129 N HA -0.045 4.693 4.740 -0.003 0.000 0.190 129 N C 1.628 177.157 175.510 0.033 0.000 1.024 129 N CA 1.069 54.153 53.050 0.055 0.000 0.853 129 N CB -0.508 38.016 38.487 0.062 0.000 1.008 129 N HN 0.303 nan 8.380 nan 0.000 0.424 130 I N 1.058 121.637 120.570 0.015 0.000 2.202 130 I HA -0.121 4.048 4.170 -0.003 0.000 0.242 130 I C 2.324 178.436 176.117 -0.009 0.000 1.091 130 I CA 0.681 61.980 61.300 -0.003 0.000 1.368 130 I CB -1.671 36.320 38.000 -0.015 0.000 1.058 130 I HN -0.001 nan 8.210 nan 0.000 0.410 131 A N 0.839 123.656 122.820 -0.006 0.000 1.898 131 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 131 A C 2.565 180.146 177.584 -0.006 0.000 1.181 131 A CA 1.694 53.727 52.037 -0.007 0.000 0.620 131 A CB -0.949 18.048 19.000 -0.005 0.000 0.819 131 A HN 0.236 nan 8.150 nan 0.000 0.442 132 V N -0.049 119.865 119.914 0.001 0.000 2.295 132 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 132 V C 3.064 179.153 176.094 -0.008 0.000 1.049 132 V CA 1.936 64.234 62.300 -0.002 0.000 1.024 132 V CB -1.300 30.526 31.823 0.006 0.000 0.648 132 V HN 0.612 nan 8.190 nan 0.000 0.447 133 A N -0.519 122.299 122.820 -0.003 0.000 1.908 133 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 133 A C 2.254 179.824 177.584 -0.023 0.000 1.181 133 A CA 2.346 54.375 52.037 -0.014 0.000 0.627 133 A CB -0.512 18.479 19.000 -0.016 0.000 0.818 133 A HN 0.499 nan 8.150 nan 0.000 0.445 134 M N -1.352 118.235 119.600 -0.022 0.000 2.159 134 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 134 M C 2.225 178.514 176.300 -0.019 0.000 1.063 134 M CA 1.212 56.498 55.300 -0.024 0.000 1.110 134 M CB -0.217 32.368 32.600 -0.024 0.000 1.374 134 M HN 0.220 nan 8.290 nan 0.000 0.411 135 R N -0.434 120.056 120.500 -0.016 0.000 2.161 135 R HA 0.087 4.425 4.340 -0.003 0.000 0.213 135 R C 1.908 178.198 176.300 -0.017 0.000 1.055 135 R CA 0.828 56.919 56.100 -0.014 0.000 0.996 135 R CB -0.623 29.670 30.300 -0.011 0.000 0.901 135 R HN 0.467 nan 8.270 nan 0.000 0.456 136 M N 0.160 119.748 119.600 -0.021 0.000 2.200 136 M HA -0.118 4.360 4.480 -0.003 0.000 0.265 136 M C 0.163 176.448 176.300 -0.024 0.000 1.066 136 M CA 1.492 56.778 55.300 -0.024 0.000 1.127 136 M CB 0.395 32.977 32.600 -0.030 0.000 1.379 136 M HN -0.171 nan 8.290 nan 0.000 0.420 137 Q N -0.090 119.695 119.800 -0.026 0.000 3.090 137 Q HA 0.302 4.640 4.340 -0.003 0.000 0.241 137 Q C -2.372 173.612 176.000 -0.026 0.000 0.958 137 Q CA -1.966 53.821 55.803 -0.027 0.000 0.715 137 Q CB 0.967 29.686 28.738 -0.032 0.000 1.298 137 Q HN 0.052 nan 8.270 nan 0.000 0.468 138 P HA -0.123 nan 4.420 nan 0.000 0.221 138 P C 0.613 177.900 177.300 -0.022 0.000 1.145 138 P CA 1.401 64.489 63.100 -0.020 0.000 0.795 138 P CB 0.295 31.986 31.700 -0.015 0.000 0.775 139 A N 0.128 122.934 122.820 -0.023 0.000 2.178 139 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 139 A C 1.971 179.537 177.584 -0.030 0.000 1.157 139 A CA 1.029 53.051 52.037 -0.024 0.000 0.689 139 A CB -1.512 17.474 19.000 -0.023 0.000 0.787 139 A HN 0.392 nan 8.150 nan 0.000 0.465 140 I N -3.193 117.356 120.570 -0.035 0.000 2.676 140 I HA -0.136 4.033 4.170 -0.003 0.000 0.259 140 I C 1.843 177.938 176.117 -0.038 0.000 1.194 140 I CA 0.801 62.075 61.300 -0.043 0.000 1.473 140 I CB -0.400 37.568 38.000 -0.053 0.000 1.096 140 I HN 0.204 nan 8.210 nan 0.000 0.443 141 L N 1.813 123.017 121.223 -0.032 0.000 1.971 141 L HA -0.105 4.233 4.340 -0.003 0.000 0.215 141 L C 0.100 176.953 176.870 -0.028 0.000 1.072 141 L CA 1.782 56.603 54.840 -0.030 0.000 0.758 141 L CB -2.489 39.555 42.059 -0.025 0.000 0.889 141 L HN 0.287 nan 8.230 nan 0.000 0.433 142 P HA -0.130 nan 4.420 nan 0.000 0.230 142 P C 1.026 178.313 177.300 -0.022 0.000 1.158 142 P CA 1.107 64.195 63.100 -0.020 0.000 0.769 142 P CB -0.042 31.648 31.700 -0.016 0.000 0.807 143 K N -0.157 120.226 120.400 -0.027 0.000 2.296 143 K HA 0.095 4.413 4.320 -0.003 0.000 0.200 143 K C 1.107 177.689 176.600 -0.031 0.000 1.048 143 K CA 0.193 56.462 56.287 -0.030 0.000 0.966 143 K CB -0.225 32.251 32.500 -0.040 0.000 0.754 143 K HN 0.324 nan 8.250 nan 0.000 0.466 144 I N 2.102 122.653 120.570 -0.032 0.000 2.379 144 I HA 0.091 4.259 4.170 -0.003 0.000 0.290 144 I C 1.812 177.916 176.117 -0.021 0.000 1.063 144 I CA -0.128 61.153 61.300 -0.030 0.000 1.351 144 I CB 0.976 38.953 38.000 -0.038 0.000 1.410 144 I HN 0.011 nan 8.210 nan 0.000 0.505 145 R N 5.267 125.759 120.500 -0.012 0.000 2.075 145 R HA 0.016 4.354 4.340 -0.003 0.000 0.232 145 R C 0.430 176.730 176.300 -0.000 0.000 1.126 145 R CA 1.370 57.468 56.100 -0.002 0.000 0.963 145 R CB 0.365 30.669 30.300 0.008 0.000 0.858 145 R HN 0.777 nan 8.270 nan 0.000 0.435 146 E N -1.007 119.192 120.200 -0.002 0.000 2.396 146 E HA 0.270 4.619 4.350 -0.003 0.000 0.280 146 E C -1.718 174.870 176.600 -0.019 0.000 1.065 146 E CA -0.653 55.744 56.400 -0.005 0.000 0.831 146 E CB 1.322 31.041 29.700 0.031 0.000 1.272 146 E HN 0.135 nan 8.360 nan 0.000 0.443 147 I N 2.829 123.369 120.570 -0.051 0.000 2.382 147 I HA 0.326 4.494 4.170 -0.003 0.000 0.286 147 I C -0.788 175.284 176.117 -0.075 0.000 1.002 147 I CA -0.963 60.297 61.300 -0.067 0.000 1.135 147 I CB 1.788 39.718 38.000 -0.116 0.000 1.288 147 I HN 0.203 nan 8.210 nan 0.000 0.448 148 V N 7.391 127.284 119.914 -0.035 0.000 2.294 148 V HA 0.347 4.465 4.120 -0.003 0.000 0.272 148 V C -0.132 175.945 176.094 -0.028 0.000 1.027 148 V CA -0.590 61.681 62.300 -0.049 0.000 0.823 148 V CB 0.895 32.731 31.823 0.022 0.000 1.030 148 V HN 0.500 nan 8.190 nan 0.000 0.457 149 L N 2.359 123.553 121.223 -0.049 0.000 2.334 149 L HA 0.791 5.129 4.340 -0.003 0.000 0.273 149 L C -0.374 176.509 176.870 0.022 0.000 1.013 149 L CA -0.573 54.263 54.840 -0.005 0.000 0.816 149 L CB 1.571 43.621 42.059 -0.014 0.000 1.278 149 L HN 0.464 nan 8.230 nan 0.000 0.431 150 M N 2.899 122.530 119.600 0.051 0.000 2.080 150 M HA 0.754 5.232 4.480 -0.003 0.000 0.350 150 M C -0.216 176.127 176.300 0.071 0.000 1.173 150 M CA 0.153 55.494 55.300 0.068 0.000 1.052 150 M CB 0.109 32.765 32.600 0.095 0.000 1.577 150 M HN 1.060 nan 8.290 nan 0.000 0.455 151 G N 2.303 111.146 108.800 0.072 0.000 2.325 151 G HA2 0.504 4.462 3.960 -0.003 0.000 0.297 151 G HA3 0.504 4.462 3.960 -0.003 0.000 0.297 151 G C -0.652 174.285 174.900 0.061 0.000 1.448 151 G CA 0.296 45.435 45.100 0.065 0.000 0.838 151 G HN 1.230 nan 8.290 nan 0.000 0.579 152 G N -1.150 107.660 108.800 0.018 0.000 2.796 152 G HA2 0.539 4.497 3.960 -0.003 0.000 0.571 152 G HA3 0.539 4.497 3.960 -0.003 0.000 0.571 152 G C 0.013 174.903 174.900 -0.018 0.000 1.370 152 G CA 0.830 45.918 45.100 -0.021 0.000 0.856 152 G HN 2.811 nan 8.290 nan 0.000 0.538 153 A N -1.339 121.460 122.820 -0.036 0.000 2.530 153 A HA 0.748 5.067 4.320 -0.003 0.000 0.297 153 A C -0.078 177.484 177.584 -0.037 0.000 1.059 153 A CA 0.500 52.493 52.037 -0.072 0.000 0.782 153 A CB 0.358 19.299 19.000 -0.099 0.000 1.301 153 A HN 2.279 nan 8.150 nan 0.000 0.394 154 Y N 1.334 121.614 120.300 -0.033 0.000 2.395 154 Y HA 0.416 4.965 4.550 -0.002 0.000 0.293 154 Y C 1.279 177.163 175.900 -0.028 0.000 1.123 154 Y CA 0.940 59.018 58.100 -0.037 0.000 1.227 154 Y CB -0.396 38.048 38.460 -0.027 0.000 1.012 154 Y HN 0.659 nan 8.280 nan 0.000 0.552 155 G N 0.482 109.112 108.800 -0.283 0.000 3.380 155 G HA2 0.243 4.202 3.960 -0.003 0.000 0.188 155 G HA3 0.243 4.202 3.960 -0.003 0.000 0.188 155 G C -0.523 174.311 174.900 -0.112 0.000 1.892 155 G CA -0.094 44.909 45.100 -0.161 0.000 0.912 155 G HN 0.186 nan 8.290 nan 0.000 0.609 156 T N 0.597 115.079 114.554 -0.120 0.000 2.845 156 T HA 0.541 4.889 4.350 -0.003 0.000 0.288 156 T C 0.726 175.374 174.700 -0.085 0.000 0.980 156 T CA 0.160 62.209 62.100 -0.085 0.000 1.071 156 T CB 1.263 70.085 68.868 -0.077 0.000 0.941 156 T HN 0.569 nan 8.240 nan 0.000 0.487 157 G N 1.792 110.552 108.800 -0.068 0.000 2.535 157 G HA2 0.282 4.240 3.960 -0.003 0.000 0.282 157 G HA3 0.282 4.240 3.960 -0.003 0.000 0.282 157 G C 0.777 175.649 174.900 -0.046 0.000 1.350 157 G CA -0.562 44.505 45.100 -0.054 0.000 1.039 157 G HN 0.704 nan 8.290 nan 0.000 0.509 158 N N -1.910 116.784 118.700 -0.010 0.000 2.684 158 N HA 0.059 4.797 4.740 -0.003 0.000 0.220 158 N C 1.621 177.134 175.510 0.004 0.000 1.037 158 N CA 0.297 53.347 53.050 0.000 0.000 0.975 158 N CB -0.373 38.129 38.487 0.026 0.000 1.426 158 N HN 0.357 nan 8.380 nan 0.000 0.450 159 F N 2.069 121.963 119.950 -0.093 0.000 2.186 159 F HA 0.080 4.605 4.527 -0.003 0.000 0.299 159 F C 0.988 176.614 175.800 -0.290 0.000 1.090 159 F CA 1.488 59.405 58.000 -0.138 0.000 1.307 159 F CB -0.061 38.890 39.000 -0.082 0.000 1.019 159 F HN 0.270 nan 8.300 nan 0.000 0.489 160 T N -4.273 110.154 114.554 -0.211 0.000 2.888 160 T HA 0.374 4.723 4.350 -0.003 0.000 0.288 160 T C -2.012 172.609 174.700 -0.133 0.000 1.063 160 T CA -1.874 60.090 62.100 -0.226 0.000 1.010 160 T CB 1.389 70.083 68.868 -0.290 0.000 1.214 160 T HN -0.342 nan 8.240 nan 0.000 0.533 161 P HA -0.002 nan 4.420 nan 0.000 0.219 161 P C 1.332 178.597 177.300 -0.058 0.000 1.146 161 P CA 0.924 63.983 63.100 -0.069 0.000 0.808 161 P CB 0.029 31.699 31.700 -0.050 0.000 0.779 162 S N -1.799 113.869 115.700 -0.053 0.000 2.492 162 S HA 0.320 4.788 4.470 -0.003 0.000 0.218 162 S C 0.932 175.509 174.600 -0.039 0.000 1.016 162 S CA 0.181 58.362 58.200 -0.031 0.000 0.916 162 S CB 0.074 63.277 63.200 0.005 0.000 0.791 162 S HN 0.111 nan 8.310 nan 0.000 0.513 163 A N 1.360 124.141 122.820 -0.065 0.000 2.386 163 A HA 0.636 4.954 4.320 -0.003 0.000 0.311 163 A C -0.485 177.079 177.584 -0.033 0.000 1.068 163 A CA -0.583 51.426 52.037 -0.047 0.000 0.743 163 A CB 1.201 20.204 19.000 0.005 0.000 1.258 163 A HN 0.095 nan 8.150 nan 0.000 0.429 164 E N 1.907 122.105 120.200 -0.003 0.000 2.313 164 E HA 0.201 4.550 4.350 -0.003 0.000 0.272 164 E C 0.258 176.905 176.600 0.078 0.000 1.038 164 E CA -0.517 55.905 56.400 0.037 0.000 0.863 164 E CB 0.732 30.436 29.700 0.007 0.000 1.060 164 E HN 0.577 nan 8.360 nan 0.000 0.402 165 F N 5.533 125.488 119.950 0.007 0.000 2.043 165 F HA -0.324 4.201 4.527 -0.002 0.000 0.297 165 F C 1.552 177.324 175.800 -0.047 0.000 1.118 165 F CA 2.203 60.181 58.000 -0.036 0.000 1.202 165 F CB -0.217 38.764 39.000 -0.033 0.000 0.965 165 F HN 0.510 nan 8.300 nan 0.000 0.482 166 N N 0.829 119.475 118.700 -0.090 0.000 2.061 166 N HA -0.210 4.529 4.740 -0.003 0.000 0.193 166 N C 1.942 177.312 175.510 -0.233 0.000 1.030 166 N CA 1.971 54.919 53.050 -0.170 0.000 0.856 166 N CB -0.511 37.984 38.487 0.013 0.000 1.023 166 N HN 0.306 nan 8.380 nan 0.000 0.424 167 I N -0.016 120.469 120.570 -0.142 0.000 2.233 167 I HA -0.166 4.003 4.170 -0.003 0.000 0.243 167 I C 2.096 178.076 176.117 -0.227 0.000 1.093 167 I CA 0.641 61.853 61.300 -0.146 0.000 1.380 167 I CB -1.352 36.583 38.000 -0.108 0.000 1.067 167 I HN -0.024 nan 8.210 nan 0.000 0.413 168 F N 2.327 122.049 119.950 -0.381 0.000 2.154 168 F HA -0.207 4.318 4.527 -0.003 0.000 0.301 168 F C 2.482 177.967 175.800 -0.525 0.000 1.087 168 F CA 1.451 59.192 58.000 -0.433 0.000 1.274 168 F CB -0.279 38.524 39.000 -0.329 0.000 1.009 168 F HN 0.055 nan 8.300 nan 0.000 0.485 169 A N -1.528 120.895 122.820 -0.661 0.000 2.067 169 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 169 A C 0.580 177.893 177.584 -0.452 0.000 1.158 169 A CA 1.631 53.247 52.037 -0.702 0.000 0.661 169 A CB -0.332 18.078 19.000 -0.982 0.000 0.801 169 A HN 0.368 nan 8.150 nan 0.000 0.452 170 D N -2.594 117.574 120.400 -0.385 0.000 2.752 170 D HA 0.251 4.889 4.640 -0.003 0.000 0.242 170 D C -2.519 173.625 176.300 -0.259 0.000 1.295 170 D CA -1.195 52.643 54.000 -0.269 0.000 0.846 170 D CB 0.900 41.598 40.800 -0.170 0.000 1.454 170 D HN -0.051 nan 8.370 nan 0.000 0.535 171 P HA -0.069 nan 4.420 nan 0.000 0.217 171 P C 0.953 178.150 177.300 -0.173 0.000 1.150 171 P CA 0.995 63.881 63.100 -0.357 0.000 0.832 171 P CB 0.671 31.938 31.700 -0.722 0.000 0.787 172 E N -0.138 119.994 120.200 -0.113 0.000 2.106 172 E HA -0.118 4.230 4.350 -0.003 0.000 0.192 172 E C 2.138 178.721 176.600 -0.028 0.000 0.984 172 E CA 1.453 57.830 56.400 -0.038 0.000 0.806 172 E CB -1.245 28.450 29.700 -0.009 0.000 0.750 172 E HN 0.132 nan 8.360 nan 0.000 0.458 173 A N 1.095 123.889 122.820 -0.044 0.000 1.902 173 A HA -0.112 4.207 4.320 -0.003 0.000 0.217 173 A C 2.381 179.970 177.584 0.009 0.000 1.181 173 A CA 1.926 53.950 52.037 -0.022 0.000 0.623 173 A CB -0.899 18.081 19.000 -0.034 0.000 0.818 173 A HN 0.290 nan 8.150 nan 0.000 0.443 174 A N -0.106 122.718 122.820 0.007 0.000 1.902 174 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 174 A C 2.158 179.847 177.584 0.176 0.000 1.181 174 A CA 2.156 54.259 52.037 0.110 0.000 0.623 174 A CB -0.458 18.566 19.000 0.041 0.000 0.818 174 A HN 0.501 nan 8.150 nan 0.000 0.443 175 R N 0.108 120.644 120.500 0.060 0.000 2.091 175 R HA -0.111 4.227 4.340 -0.003 0.000 0.238 175 R C 1.763 178.117 176.300 0.089 0.000 1.136 175 R CA 2.218 58.358 56.100 0.067 0.000 0.959 175 R CB -1.260 29.052 30.300 0.020 0.000 0.856 175 R HN 0.243 nan 8.270 nan 0.000 0.437 176 V N -0.169 119.777 119.914 0.055 0.000 2.255 176 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 176 V C 2.380 178.492 176.094 0.030 0.000 1.051 176 V CA 2.037 64.358 62.300 0.035 0.000 1.018 176 V CB -0.536 31.294 31.823 0.013 0.000 0.641 176 V HN 0.245 nan 8.190 nan 0.000 0.445 177 V N -1.026 118.904 119.914 0.027 0.000 2.332 177 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 177 V C 2.116 178.134 176.094 -0.128 0.000 1.055 177 V CA 2.198 64.457 62.300 -0.068 0.000 1.038 177 V CB -0.753 31.004 31.823 -0.111 0.000 0.651 177 V HN 0.483 nan 8.190 nan 0.000 0.450 178 F N 0.810 120.735 119.950 -0.041 0.000 2.661 178 F HA -0.045 4.480 4.527 -0.003 0.000 0.298 178 F C 2.205 177.986 175.800 -0.031 0.000 1.137 178 F CA 1.330 59.300 58.000 -0.050 0.000 1.454 178 F CB -0.326 38.626 39.000 -0.079 0.000 1.103 178 F HN 0.297 nan 8.300 nan 0.000 0.577 179 T N -4.379 110.241 114.554 0.110 0.000 3.092 179 T HA 0.051 4.399 4.350 -0.003 0.000 0.258 179 T C 1.768 176.490 174.700 0.036 0.000 1.031 179 T CA 0.457 62.605 62.100 0.080 0.000 0.925 179 T CB -0.361 68.554 68.868 0.077 0.000 1.036 179 T HN 0.161 nan 8.240 nan 0.000 0.544 180 S N 1.058 116.758 115.700 -0.001 0.000 2.453 180 S HA 0.302 4.771 4.470 -0.003 0.000 0.231 180 S C 2.222 176.814 174.600 -0.015 0.000 1.005 180 S CA 0.667 58.856 58.200 -0.018 0.000 0.949 180 S CB -0.912 62.259 63.200 -0.048 0.000 0.774 180 S HN 1.258 nan 8.310 nan 0.000 0.510 181 G N 0.324 109.118 108.800 -0.011 0.000 2.179 181 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.260 181 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.260 181 G C 0.099 174.985 174.900 -0.023 0.000 0.977 181 G CA 0.141 45.238 45.100 -0.004 0.000 0.641 181 G HN 0.711 nan 8.290 nan 0.000 0.533 182 V N 2.078 121.964 119.914 -0.047 0.000 2.614 182 V HA 0.387 4.506 4.120 -0.003 0.000 0.291 182 V C -1.364 174.690 176.094 -0.067 0.000 1.049 182 V CA -1.242 61.025 62.300 -0.055 0.000 1.038 182 V CB 1.223 33.005 31.823 -0.069 0.000 0.980 182 V HN 0.126 nan 8.190 nan 0.000 0.481 183 P HA 0.135 nan 4.420 nan 0.000 0.261 183 P C -0.815 176.437 177.300 -0.081 0.000 1.183 183 P CA 0.400 63.474 63.100 -0.044 0.000 0.761 183 P CB 0.231 31.921 31.700 -0.016 0.000 0.785 184 L N 3.319 124.478 121.223 -0.108 0.000 2.346 184 L HA 0.582 4.921 4.340 -0.003 0.000 0.274 184 L C -0.331 176.462 176.870 -0.128 0.000 1.007 184 L CA -1.144 53.593 54.840 -0.172 0.000 0.818 184 L CB 2.055 43.918 42.059 -0.327 0.000 1.284 184 L HN 0.035 nan 8.230 nan 0.000 0.424 185 V N 3.481 123.302 119.914 -0.154 0.000 2.487 185 V HA 0.423 4.541 4.120 -0.003 0.000 0.298 185 V C -0.216 175.779 176.094 -0.165 0.000 1.028 185 V CA -0.370 61.805 62.300 -0.208 0.000 0.860 185 V CB 1.886 33.473 31.823 -0.393 0.000 0.991 185 V HN 0.772 nan 8.190 nan 0.000 0.427 186 M N 6.238 125.781 119.600 -0.095 0.000 2.043 186 M HA 0.493 4.971 4.480 -0.003 0.000 0.322 186 M C -0.829 175.463 176.300 -0.013 0.000 0.962 186 M CA -0.567 54.737 55.300 0.008 0.000 0.927 186 M CB 1.053 33.742 32.600 0.148 0.000 1.466 186 M HN 0.491 nan 8.290 nan 0.000 0.412 187 M N 4.374 123.961 119.600 -0.023 0.000 2.725 187 M HA 0.273 4.751 4.480 -0.003 0.000 0.322 187 M C 0.514 176.841 176.300 0.045 0.000 1.393 187 M CA -0.016 55.284 55.300 0.000 0.000 1.452 187 M CB -0.877 31.720 32.600 -0.005 0.000 1.242 187 M HN 0.739 nan 8.290 nan 0.000 0.487 188 G N 1.691 110.525 108.800 0.057 0.000 2.557 188 G HA2 0.497 4.456 3.960 -0.003 0.000 0.292 188 G HA3 0.497 4.456 3.960 -0.003 0.000 0.292 188 G C 0.970 175.889 174.900 0.032 0.000 1.237 188 G CA -0.751 44.378 45.100 0.048 0.000 0.978 188 G HN 0.703 nan 8.290 nan 0.000 0.498 189 L N -0.147 121.078 121.223 0.004 0.000 2.127 189 L HA -0.107 4.232 4.340 -0.003 0.000 0.211 189 L C 2.429 179.277 176.870 -0.035 0.000 1.089 189 L CA 1.239 56.090 54.840 0.018 0.000 0.757 189 L CB -0.345 41.705 42.059 -0.015 0.000 0.899 189 L HN 0.556 nan 8.230 nan 0.000 0.434 190 D N 0.179 120.493 120.400 -0.144 0.000 2.133 190 D HA -0.232 4.407 4.640 -0.003 0.000 0.195 190 D C 2.129 178.389 176.300 -0.067 0.000 0.997 190 D CA 1.200 55.066 54.000 -0.222 0.000 0.840 190 D CB -0.033 40.414 40.800 -0.588 0.000 0.947 190 D HN 0.258 nan 8.370 nan 0.000 0.452 191 L N 1.551 122.770 121.223 -0.007 0.000 2.049 191 L HA -0.105 4.234 4.340 -0.003 0.000 0.203 191 L C 2.679 179.537 176.870 -0.019 0.000 1.074 191 L CA 2.192 57.038 54.840 0.009 0.000 0.749 191 L CB -1.261 40.812 42.059 0.024 0.000 0.907 191 L HN 0.098 nan 8.230 nan 0.000 0.439 192 T N -2.593 111.966 114.554 0.008 0.000 2.867 192 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 192 T C 1.631 176.298 174.700 -0.053 0.000 1.057 192 T CA 1.039 63.133 62.100 -0.011 0.000 1.136 192 T CB -0.517 68.459 68.868 0.180 0.000 0.874 192 T HN 0.248 nan 8.240 nan 0.000 0.466 193 N N 1.756 120.467 118.700 0.019 0.000 2.519 193 N HA -0.039 4.700 4.740 -0.003 0.000 0.186 193 N C 1.811 177.317 175.510 -0.005 0.000 1.062 193 N CA 0.766 53.821 53.050 0.009 0.000 0.910 193 N CB -0.295 38.206 38.487 0.023 0.000 0.958 193 N HN 0.670 nan 8.380 nan 0.000 0.445 194 Q N -0.748 119.044 119.800 -0.013 0.000 2.432 194 Q HA 0.084 4.422 4.340 -0.003 0.000 0.205 194 Q C 0.032 176.049 176.000 0.028 0.000 0.945 194 Q CA 0.581 56.390 55.803 0.010 0.000 0.924 194 Q CB 0.321 29.061 28.738 0.003 0.000 1.016 194 Q HN 0.141 nan 8.270 nan 0.000 0.503 195 T N 1.352 115.893 114.554 -0.022 0.000 3.783 195 T HA 0.199 4.547 4.350 -0.003 0.000 0.262 195 T C -0.258 174.609 174.700 0.279 0.000 1.381 195 T CA -0.159 61.940 62.100 -0.001 0.000 1.155 195 T CB -0.026 68.674 68.868 -0.280 0.000 1.256 195 T HN -0.114 nan 8.240 nan 0.000 0.807 196 V N 1.901 122.010 119.914 0.326 0.000 2.427 196 V HA 0.091 4.209 4.120 -0.003 0.000 0.268 196 V C 0.969 177.273 176.094 0.350 0.000 1.046 196 V CA -1.042 61.423 62.300 0.275 0.000 0.970 196 V CB 0.298 32.217 31.823 0.160 0.000 1.001 196 V HN 0.768 nan 8.190 nan 0.000 0.476 197 C N 7.459 126.893 119.300 0.222 0.000 2.416 197 C HA 0.521 4.979 4.460 -0.003 0.000 0.355 197 C C 1.185 176.125 174.990 -0.084 0.000 1.211 197 C CA -0.290 58.688 59.018 -0.067 0.000 1.699 197 C CB -1.185 26.550 27.740 -0.009 0.000 2.310 197 C HN 1.037 nan 8.230 nan 0.000 0.539 198 T N 4.674 119.136 114.554 -0.153 0.000 2.912 198 T HA 0.435 4.783 4.350 -0.003 0.000 0.280 198 T C -1.707 172.924 174.700 -0.115 0.000 0.989 198 T CA -1.438 60.606 62.100 -0.093 0.000 0.995 198 T CB 1.045 69.874 68.868 -0.065 0.000 1.077 198 T HN 0.325 nan 8.240 nan 0.000 0.531 199 P HA -0.195 nan 4.420 nan 0.000 0.217 199 P C 1.424 178.672 177.300 -0.088 0.000 1.151 199 P CA 1.437 64.491 63.100 -0.077 0.000 0.849 199 P CB -0.062 31.595 31.700 -0.073 0.000 0.787 200 D N -0.865 119.475 120.400 -0.100 0.000 2.144 200 D HA -0.102 4.537 4.640 -0.003 0.000 0.200 200 D C 1.768 177.968 176.300 -0.167 0.000 0.978 200 D CA 1.101 55.037 54.000 -0.107 0.000 0.833 200 D CB -1.023 39.727 40.800 -0.083 0.000 0.961 200 D HN 0.061 nan 8.370 nan 0.000 0.470 201 V N 1.361 121.113 119.914 -0.270 0.000 2.358 201 V HA -0.201 3.918 4.120 -0.003 0.000 0.246 201 V C 2.804 178.744 176.094 -0.257 0.000 1.047 201 V CA 1.140 63.175 62.300 -0.441 0.000 1.035 201 V CB -0.451 30.796 31.823 -0.961 0.000 0.658 201 V HN 0.163 nan 8.190 nan 0.000 0.452 202 I N 0.564 121.081 120.570 -0.088 0.000 2.226 202 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 202 I C 2.715 178.825 176.117 -0.012 0.000 1.100 202 I CA 1.482 62.830 61.300 0.079 0.000 1.374 202 I CB -0.659 37.387 38.000 0.076 0.000 1.057 202 I HN 0.286 nan 8.210 nan 0.000 0.413 203 A N 0.803 123.590 122.820 -0.055 0.000 1.892 203 A HA -0.293 4.026 4.320 -0.003 0.000 0.218 203 A C 2.437 179.976 177.584 -0.076 0.000 1.188 203 A CA 2.093 54.096 52.037 -0.056 0.000 0.631 203 A CB -0.760 18.204 19.000 -0.059 0.000 0.822 203 A HN 0.351 nan 8.150 nan 0.000 0.447 204 R N -1.362 119.069 120.500 -0.114 0.000 2.096 204 R HA -0.178 4.160 4.340 -0.003 0.000 0.240 204 R C 2.110 178.323 176.300 -0.145 0.000 1.139 204 R CA 2.111 58.136 56.100 -0.125 0.000 0.952 204 R CB -0.275 29.931 30.300 -0.157 0.000 0.854 204 R HN 0.464 nan 8.270 nan 0.000 0.436 205 M N -0.022 119.448 119.600 -0.216 0.000 2.156 205 M HA -0.083 4.396 4.480 -0.003 0.000 0.264 205 M C 2.001 178.243 176.300 -0.095 0.000 1.067 205 M CA 1.430 56.584 55.300 -0.243 0.000 1.131 205 M CB -1.052 31.227 32.600 -0.535 0.000 1.368 205 M HN 0.220 nan 8.290 nan 0.000 0.416 206 E N 0.585 120.760 120.200 -0.041 0.000 2.077 206 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 206 E C 2.154 178.741 176.600 -0.022 0.000 0.989 206 E CA 1.265 57.662 56.400 -0.006 0.000 0.800 206 E CB 0.159 29.861 29.700 0.003 0.000 0.746 206 E HN 0.436 nan 8.360 nan 0.000 0.452 207 R N -0.297 120.182 120.500 -0.035 0.000 2.153 207 R HA 0.054 4.392 4.340 -0.003 0.000 0.218 207 R C 2.306 178.588 176.300 -0.030 0.000 1.072 207 R CA 0.700 56.782 56.100 -0.031 0.000 0.990 207 R CB -0.079 30.200 30.300 -0.034 0.000 0.889 207 R HN 0.121 nan 8.270 nan 0.000 0.452 208 A N 1.153 123.948 122.820 -0.042 0.000 1.908 208 A HA 0.065 4.384 4.320 -0.003 0.000 0.218 208 A C 1.293 178.866 177.584 -0.017 0.000 1.181 208 A CA 1.550 53.567 52.037 -0.034 0.000 0.627 208 A CB -0.787 18.182 19.000 -0.052 0.000 0.818 208 A HN 0.484 nan 8.150 nan 0.000 0.445 209 G N -2.695 106.095 108.800 -0.016 0.000 2.632 209 G HA2 0.391 4.350 3.960 -0.003 0.000 0.224 209 G HA3 0.391 4.350 3.960 -0.003 0.000 0.224 209 G C 1.045 175.951 174.900 0.010 0.000 1.341 209 G CA 0.318 45.416 45.100 -0.003 0.000 0.880 209 G HN 2.595 nan 8.290 nan 0.000 0.566 210 G N -1.889 106.921 108.800 0.017 0.000 2.860 210 G HA2 0.207 4.165 3.960 -0.003 0.000 0.553 210 G HA3 0.207 4.165 3.960 -0.003 0.000 0.553 210 G C -0.956 173.955 174.900 0.017 0.000 1.439 210 G CA 0.545 45.666 45.100 0.034 0.000 0.879 210 G HN 1.169 nan 8.290 nan 0.000 0.545 211 P HA -0.019 nan 4.420 nan 0.000 0.215 211 P C 2.225 179.469 177.300 -0.094 0.000 1.153 211 P CA 2.988 66.073 63.100 -0.025 0.000 0.853 211 P CB -0.060 31.637 31.700 -0.005 0.000 0.788 212 A N -0.339 122.375 122.820 -0.177 0.000 1.929 212 A HA 0.003 4.321 4.320 -0.003 0.000 0.216 212 A C 2.469 180.029 177.584 -0.039 0.000 1.176 212 A CA 1.827 53.716 52.037 -0.246 0.000 0.628 212 A CB -1.791 16.930 19.000 -0.465 0.000 0.816 212 A HN 0.269 nan 8.150 nan 0.000 0.444 213 G N -0.253 108.540 108.800 -0.012 0.000 2.418 213 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 213 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 213 G C 1.415 176.345 174.900 0.051 0.000 1.158 213 G CA 0.997 46.105 45.100 0.013 0.000 0.771 213 G HN 0.651 nan 8.290 nan 0.000 0.545 214 E N -0.289 119.922 120.200 0.017 0.000 2.072 214 E HA -0.050 4.298 4.350 -0.003 0.000 0.191 214 E C 2.367 178.974 176.600 0.011 0.000 0.985 214 E CA 0.600 57.005 56.400 0.008 0.000 0.801 214 E CB -0.163 29.524 29.700 -0.021 0.000 0.750 214 E HN 0.337 nan 8.360 nan 0.000 0.452 215 L N 0.494 121.719 121.223 0.003 0.000 2.017 215 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 215 L C 2.142 179.045 176.870 0.057 0.000 1.073 215 L CA 1.512 56.352 54.840 0.001 0.000 0.745 215 L CB -0.432 41.623 42.059 -0.007 0.000 0.894 215 L HN 0.071 nan 8.230 nan 0.000 0.432 216 F N -0.579 119.354 119.950 -0.028 0.000 2.091 216 F HA -0.311 4.215 4.527 -0.003 0.000 0.299 216 F C 2.855 178.657 175.800 0.004 0.000 1.103 216 F CA 2.076 60.077 58.000 0.002 0.000 1.228 216 F CB -0.557 38.438 39.000 -0.008 0.000 0.984 216 F HN 0.262 nan 8.300 nan 0.000 0.477 217 S N -0.160 115.688 115.700 0.247 0.000 2.355 217 S HA -0.202 4.266 4.470 -0.003 0.000 0.222 217 S C 1.858 176.479 174.600 0.035 0.000 1.031 217 S CA 1.727 60.015 58.200 0.146 0.000 0.993 217 S CB -0.653 62.614 63.200 0.113 0.000 0.859 217 S HN 0.463 nan 8.310 nan 0.000 0.453 218 D N 1.282 121.689 120.400 0.011 0.000 2.104 218 D HA -0.084 4.554 4.640 -0.003 0.000 0.194 218 D C 1.915 178.225 176.300 0.016 0.000 0.994 218 D CA 1.375 55.368 54.000 -0.011 0.000 0.830 218 D CB -0.473 40.282 40.800 -0.075 0.000 0.959 218 D HN 0.467 nan 8.370 nan 0.000 0.452 219 I N 0.327 120.893 120.570 -0.007 0.000 2.142 219 I HA -0.244 3.924 4.170 -0.003 0.000 0.240 219 I C 2.285 178.415 176.117 0.021 0.000 1.078 219 I CA 0.845 62.177 61.300 0.053 0.000 1.343 219 I CB -0.095 37.916 38.000 0.018 0.000 1.046 219 I HN -0.031 nan 8.210 nan 0.000 0.405 220 M N -0.093 119.415 119.600 -0.154 0.000 2.254 220 M HA -0.113 4.365 4.480 -0.003 0.000 0.265 220 M C 1.923 178.190 176.300 -0.056 0.000 1.066 220 M CA 1.316 56.508 55.300 -0.181 0.000 1.123 220 M CB -1.571 30.786 32.600 -0.405 0.000 1.388 220 M HN 0.238 nan 8.290 nan 0.000 0.425 221 N N 0.256 118.950 118.700 -0.009 0.000 2.120 221 N HA -0.142 4.596 4.740 -0.003 0.000 0.188 221 N C 1.645 177.172 175.510 0.028 0.000 1.024 221 N CA 1.110 54.164 53.050 0.007 0.000 0.852 221 N CB -0.444 38.054 38.487 0.019 0.000 1.003 221 N HN 0.269 nan 8.380 nan 0.000 0.424 222 F N 1.919 121.835 119.950 -0.057 0.000 2.075 222 F HA -0.192 4.334 4.527 -0.003 0.000 0.297 222 F C 2.388 178.133 175.800 -0.091 0.000 1.113 222 F CA 1.448 59.414 58.000 -0.056 0.000 1.218 222 F CB -0.698 38.287 39.000 -0.025 0.000 0.984 222 F HN -0.027 nan 8.300 nan 0.000 0.472 223 T N 1.038 115.620 114.554 0.047 0.000 2.665 223 T HA -0.232 4.117 4.350 -0.003 0.000 0.268 223 T C 1.873 176.528 174.700 -0.075 0.000 1.035 223 T CA 1.810 63.875 62.100 -0.058 0.000 1.151 223 T CB -0.537 68.297 68.868 -0.058 0.000 0.862 223 T HN 0.086 nan 8.240 nan 0.000 0.438 224 L N 1.029 122.216 121.223 -0.060 0.000 2.056 224 L HA 0.046 4.384 4.340 -0.003 0.000 0.207 224 L C 2.479 179.325 176.870 -0.041 0.000 1.078 224 L CA 1.542 56.360 54.840 -0.036 0.000 0.749 224 L CB -0.562 41.474 42.059 -0.040 0.000 0.901 224 L HN 0.152 nan 8.230 nan 0.000 0.433 225 K N -0.962 119.369 120.400 -0.115 0.000 2.032 225 K HA -0.192 4.126 4.320 -0.003 0.000 0.209 225 K C 1.373 177.883 176.600 -0.150 0.000 1.048 225 K CA 1.767 57.973 56.287 -0.135 0.000 0.927 225 K CB -0.253 32.114 32.500 -0.221 0.000 0.712 225 K HN 0.239 nan 8.250 nan 0.000 0.441 226 T N 0.851 115.234 114.554 -0.285 0.000 3.332 226 T HA 0.104 4.453 4.350 -0.003 0.000 0.246 226 T C 0.734 175.363 174.700 -0.119 0.000 0.943 226 T CA -0.158 61.792 62.100 -0.250 0.000 0.922 226 T CB 0.182 68.827 68.868 -0.370 0.000 1.086 226 T HN 0.234 nan 8.240 nan 0.000 0.590 227 Q N -0.973 118.811 119.800 -0.027 0.000 2.342 227 Q HA 0.222 4.560 4.340 -0.003 0.000 0.261 227 Q C 1.172 177.229 176.000 0.094 0.000 0.841 227 Q CA 0.141 55.993 55.803 0.081 0.000 0.969 227 Q CB 0.142 28.948 28.738 0.114 0.000 1.136 227 Q HN 0.670 nan 8.270 nan 0.000 0.528 228 F N 2.115 122.024 119.950 -0.067 0.000 2.219 228 F HA 0.010 4.535 4.527 -0.003 0.000 0.294 228 F C 1.907 177.647 175.800 -0.100 0.000 1.086 228 F CA 1.212 59.175 58.000 -0.060 0.000 1.330 228 F CB 0.487 39.450 39.000 -0.062 0.000 1.047 228 F HN -0.004 nan 8.300 nan 0.000 0.495 229 E N 0.084 120.238 120.200 -0.076 0.000 2.106 229 E HA -0.189 4.160 4.350 -0.003 0.000 0.192 229 E C 1.580 177.992 176.600 -0.314 0.000 0.984 229 E CA 1.399 57.689 56.400 -0.185 0.000 0.806 229 E CB -0.161 29.471 29.700 -0.115 0.000 0.750 229 E HN 0.409 nan 8.360 nan 0.000 0.458 230 N N -0.720 117.734 118.700 -0.409 0.000 2.290 230 N HA -0.066 4.673 4.740 -0.003 0.000 0.179 230 N C 0.531 175.470 175.510 -0.952 0.000 1.016 230 N CA 1.080 53.671 53.050 -0.765 0.000 0.871 230 N CB 0.225 38.086 38.487 -1.044 0.000 0.987 230 N HN 0.260 nan 8.380 nan 0.000 0.431 231 Y N -2.202 118.014 120.300 -0.141 0.000 2.795 231 Y HA 0.386 4.934 4.550 -0.002 0.000 0.274 231 Y C 0.961 176.751 175.900 -0.182 0.000 1.035 231 Y CA -0.932 57.086 58.100 -0.137 0.000 1.252 231 Y CB -0.343 38.068 38.460 -0.081 0.000 1.399 231 Y HN -0.183 nan 8.280 nan 0.000 0.579 232 G N 4.070 112.770 108.800 -0.167 0.000 2.919 232 G HA2 -0.080 3.879 3.960 -0.003 0.000 0.332 232 G HA3 -0.080 3.879 3.960 -0.003 0.000 0.332 232 G C 0.203 175.098 174.900 -0.008 0.000 0.213 232 G CA 0.787 45.789 45.100 -0.163 0.000 1.223 232 G HN 0.544 nan 8.290 nan 0.000 0.304 233 L N -0.464 120.821 121.223 0.103 0.000 3.052 233 L HA -0.190 4.149 4.340 -0.003 0.000 0.652 233 L C 1.148 178.151 176.870 0.221 0.000 1.019 233 L CA 0.423 55.350 54.840 0.144 0.000 1.317 233 L CB -1.509 40.641 42.059 0.151 0.000 1.728 233 L HN 0.936 nan 8.230 nan 0.000 0.839 234 A N 2.032 124.954 122.820 0.170 0.000 2.577 234 A HA 0.704 5.022 4.320 -0.003 0.000 0.280 234 A C 0.877 178.498 177.584 0.063 0.000 1.331 234 A CA 0.653 52.767 52.037 0.129 0.000 0.935 234 A CB 0.319 19.373 19.000 0.091 0.000 1.082 234 A HN 0.986 nan 8.150 nan 0.000 0.525 235 G N -2.111 106.732 108.800 0.072 0.000 2.576 235 G HA2 0.589 4.547 3.960 -0.003 0.000 0.290 235 G HA3 0.589 4.547 3.960 -0.003 0.000 0.290 235 G C -0.664 174.272 174.900 0.059 0.000 1.442 235 G CA 0.068 45.196 45.100 0.047 0.000 0.792 235 G HN 0.951 nan 8.290 nan 0.000 0.491 236 G N -0.347 108.484 108.800 0.051 0.000 2.706 236 G HA2 0.729 4.687 3.960 -0.003 0.000 0.297 236 G HA3 0.729 4.687 3.960 -0.003 0.000 0.297 236 G C -3.306 171.622 174.900 0.048 0.000 1.403 236 G CA -1.213 43.918 45.100 0.052 0.000 0.954 236 G HN 0.497 nan 8.290 nan 0.000 0.500 237 P HA 0.316 nan 4.420 nan 0.000 0.271 237 P C 0.118 177.309 177.300 -0.182 0.000 1.218 237 P CA -0.363 62.649 63.100 -0.146 0.000 0.780 237 P CB 1.340 32.792 31.700 -0.413 0.000 0.901 238 V N 0.959 120.831 119.914 -0.069 0.000 2.370 238 V HA 0.372 4.490 4.120 -0.003 0.000 0.283 238 V C 0.411 176.419 176.094 -0.143 0.000 1.023 238 V CA 0.008 62.324 62.300 0.028 0.000 0.857 238 V CB 0.885 32.925 31.823 0.362 0.000 0.985 238 V HN 0.531 nan 8.190 nan 0.000 0.443 239 H N 2.537 121.673 119.070 0.109 0.000 2.334 239 H HA 0.120 4.674 4.556 -0.003 0.000 0.315 239 H C 1.187 176.555 175.328 0.067 0.000 1.056 239 H CA 1.455 57.539 56.048 0.060 0.000 1.418 239 H CB 0.051 29.855 29.762 0.070 0.000 1.464 239 H HN 0.695 nan 8.280 nan 0.000 0.587 240 D N 1.459 122.013 120.400 0.256 0.000 2.149 240 D HA -0.082 4.557 4.640 -0.003 0.000 0.198 240 D C 2.072 178.481 176.300 0.182 0.000 0.990 240 D CA 1.085 55.198 54.000 0.188 0.000 0.839 240 D CB -0.323 40.581 40.800 0.174 0.000 0.948 240 D HN 0.318 nan 8.370 nan 0.000 0.460 241 A N 0.596 123.554 122.820 0.230 0.000 2.067 241 A HA -0.129 4.190 4.320 -0.003 0.000 0.219 241 A C 2.269 180.046 177.584 0.322 0.000 1.158 241 A CA 2.014 54.233 52.037 0.303 0.000 0.661 241 A CB -0.943 18.309 19.000 0.422 0.000 0.801 241 A HN 0.382 nan 8.150 nan 0.000 0.452 242 T N -2.837 111.787 114.554 0.118 0.000 2.803 242 T HA -0.236 4.113 4.350 -0.003 0.000 0.269 242 T C 1.797 176.592 174.700 0.158 0.000 1.052 242 T CA 1.668 63.747 62.100 -0.035 0.000 1.136 242 T CB -1.280 67.462 68.868 -0.209 0.000 0.864 242 T HN 0.421 nan 8.240 nan 0.000 0.467 243 C N 1.199 120.590 119.300 0.152 0.000 2.429 243 C HA 0.072 4.530 4.460 -0.003 0.000 0.277 243 C C 2.751 177.879 174.990 0.231 0.000 1.262 243 C CA 0.030 59.149 59.018 0.169 0.000 1.733 243 C CB -1.217 26.593 27.740 0.116 0.000 2.010 243 C HN 0.536 nan 8.230 nan 0.000 0.483 244 I N 1.577 122.273 120.570 0.211 0.000 2.252 244 I HA -0.062 4.106 4.170 -0.003 0.000 0.245 244 I C 2.761 178.996 176.117 0.196 0.000 1.102 244 I CA 2.031 63.440 61.300 0.181 0.000 1.385 244 I CB -2.163 35.925 38.000 0.147 0.000 1.064 244 I HN 0.377 nan 8.210 nan 0.000 0.414 245 G N 0.311 109.283 108.800 0.287 0.000 2.476 245 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.218 245 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.218 245 G C 1.808 177.023 174.900 0.526 0.000 1.164 245 G CA 1.059 46.376 45.100 0.361 0.000 0.768 245 G HN 0.385 nan 8.290 nan 0.000 0.560 246 Y N 0.967 121.465 120.300 0.329 0.000 2.165 246 Y HA -0.080 4.468 4.550 -0.003 0.000 0.286 246 Y C 2.565 178.548 175.900 0.138 0.000 1.155 246 Y CA 1.598 59.822 58.100 0.208 0.000 1.164 246 Y CB -0.173 38.358 38.460 0.118 0.000 0.978 246 Y HN 0.134 nan 8.280 nan 0.000 0.513 247 L N -0.717 120.621 121.223 0.193 0.000 2.217 247 L HA -0.161 4.178 4.340 -0.003 0.000 0.211 247 L C 2.201 179.082 176.870 0.018 0.000 1.107 247 L CA 0.820 55.710 54.840 0.083 0.000 0.783 247 L CB -0.322 41.821 42.059 0.141 0.000 0.919 247 L HN 0.277 nan 8.230 nan 0.000 0.442 248 I N -0.663 119.930 120.570 0.039 0.000 2.233 248 I HA -0.158 4.010 4.170 -0.003 0.000 0.243 248 I C 0.773 176.920 176.117 0.050 0.000 1.093 248 I CA 0.945 62.239 61.300 -0.010 0.000 1.380 248 I CB 0.085 37.967 38.000 -0.196 0.000 1.067 248 I HN 0.246 nan 8.210 nan 0.000 0.413 249 N N -0.022 118.744 118.700 0.109 0.000 2.664 249 N HA 0.146 4.885 4.740 -0.003 0.000 0.268 249 N C -2.191 173.154 175.510 -0.274 0.000 1.222 249 N CA -1.555 51.480 53.050 -0.025 0.000 0.805 249 N CB 1.335 39.879 38.487 0.095 0.000 1.399 249 N HN -0.201 nan 8.380 nan 0.000 0.547 250 P HA -0.051 nan 4.420 nan 0.000 0.220 250 P C 0.321 177.351 177.300 -0.450 0.000 1.148 250 P CA 0.896 63.568 63.100 -0.714 0.000 0.803 250 P CB 0.556 31.782 31.700 -0.791 0.000 0.782 251 D N 0.148 120.305 120.400 -0.406 0.000 2.265 251 D HA -0.088 4.550 4.640 -0.003 0.000 0.208 251 D C 2.193 178.164 176.300 -0.547 0.000 0.977 251 D CA 1.374 55.150 54.000 -0.372 0.000 0.871 251 D CB -1.000 39.623 40.800 -0.295 0.000 0.925 251 D HN 0.246 nan 8.370 nan 0.000 0.485 252 G N -0.300 107.884 108.800 -1.025 0.000 2.598 252 G HA2 0.026 3.984 3.960 -0.003 0.000 0.215 252 G HA3 0.026 3.984 3.960 -0.003 0.000 0.215 252 G C 0.678 175.180 174.900 -0.665 0.000 1.131 252 G CA 0.023 44.198 45.100 -1.541 0.000 0.785 252 G HN 0.231 nan 8.290 nan 0.000 0.539 253 I N 0.147 120.500 120.570 -0.361 0.000 2.447 253 I HA 0.255 4.423 4.170 -0.003 0.000 0.287 253 I C -0.318 175.799 176.117 0.000 0.000 1.023 253 I CA -0.813 60.458 61.300 -0.048 0.000 1.083 253 I CB 2.370 40.469 38.000 0.165 0.000 1.245 253 I HN -0.156 nan 8.210 nan 0.000 0.434 254 K N 5.654 126.054 120.400 0.000 0.000 2.297 254 K HA 0.434 4.752 4.320 -0.003 0.000 0.286 254 K C -0.256 176.368 176.600 0.040 0.000 1.053 254 K CA -0.154 56.141 56.287 0.013 0.000 0.940 254 K CB 0.886 33.386 32.500 0.000 0.000 1.019 254 K HN 0.725 nan 8.250 nan 0.000 0.475 255 T N 0.766 115.348 114.554 0.046 0.000 2.942 255 T HA 0.310 4.658 4.350 -0.003 0.000 0.289 255 T C -0.802 173.901 174.700 0.005 0.000 1.044 255 T CA -0.892 61.226 62.100 0.030 0.000 1.023 255 T CB 1.707 70.599 68.868 0.039 0.000 1.123 255 T HN 0.653 nan 8.240 nan 0.000 0.512 256 Q N 0.333 120.122 119.800 -0.019 0.000 2.323 256 Q HA 0.298 4.636 4.340 -0.003 0.000 0.271 256 Q C -1.126 174.857 176.000 -0.030 0.000 1.048 256 Q CA -0.519 55.263 55.803 -0.035 0.000 0.792 256 Q CB 1.944 30.636 28.738 -0.077 0.000 1.280 256 Q HN 0.763 nan 8.270 nan 0.000 0.441 257 E N 3.789 123.982 120.200 -0.012 0.000 2.324 257 E HA 0.197 4.545 4.350 -0.003 0.000 0.271 257 E C -0.604 175.999 176.600 0.005 0.000 1.028 257 E CA 0.598 57.000 56.400 0.004 0.000 0.890 257 E CB 0.769 30.478 29.700 0.014 0.000 1.004 257 E HN 0.473 nan 8.360 nan 0.000 0.431 258 M N 2.480 122.094 119.600 0.023 0.000 2.484 258 M HA 0.190 4.668 4.480 -0.003 0.000 0.289 258 M C -1.155 175.204 176.300 0.098 0.000 1.206 258 M CA -1.056 54.266 55.300 0.037 0.000 0.892 258 M CB 1.948 34.537 32.600 -0.018 0.000 1.712 258 M HN 0.477 nan 8.290 nan 0.000 0.462 259 Y N 2.257 122.564 120.300 0.011 0.000 2.436 259 Y HA 0.507 5.057 4.550 -0.000 0.000 0.343 259 Y C -1.274 174.645 175.900 0.032 0.000 1.008 259 Y CA -0.306 57.811 58.100 0.029 0.000 1.241 259 Y CB 0.545 39.015 38.460 0.017 0.000 1.153 259 Y HN 0.372 nan 8.280 nan 0.000 0.521 260 V N 7.043 126.664 119.914 -0.489 0.000 2.555 260 V HA 0.373 4.491 4.120 -0.003 0.000 0.302 260 V C -0.597 175.111 176.094 -0.644 0.000 1.038 260 V CA -1.022 61.018 62.300 -0.434 0.000 0.887 260 V CB 1.657 33.398 31.823 -0.137 0.000 0.991 260 V HN 0.783 nan 8.190 nan 0.000 0.434 261 E N 3.119 122.994 120.200 -0.543 0.000 2.222 261 E HA 0.628 4.976 4.350 -0.003 0.000 0.267 261 E C -1.646 174.759 176.600 -0.325 0.000 0.884 261 E CA -0.614 55.559 56.400 -0.379 0.000 0.764 261 E CB 2.303 31.856 29.700 -0.245 0.000 1.169 261 E HN 0.443 nan 8.360 nan 0.000 0.413 262 V N 3.812 123.560 119.914 -0.277 0.000 2.432 262 V HA 0.112 4.230 4.120 -0.003 0.000 0.275 262 V C -0.099 175.922 176.094 -0.122 0.000 1.043 262 V CA -0.517 61.629 62.300 -0.256 0.000 0.925 262 V CB 1.291 32.971 31.823 -0.238 0.000 0.985 262 V HN 0.711 nan 8.190 nan 0.000 0.466 263 D N 3.788 124.131 120.400 -0.095 0.000 2.325 263 D HA 0.173 4.812 4.640 -0.003 0.000 0.251 263 D C 0.651 176.966 176.300 0.025 0.000 1.196 263 D CA -0.129 53.863 54.000 -0.013 0.000 0.866 263 D CB 1.763 42.571 40.800 0.014 0.000 1.101 263 D HN 0.423 nan 8.370 nan 0.000 0.476 264 V N 1.047 121.009 119.914 0.079 0.000 3.376 264 V HA 0.306 4.424 4.120 -0.003 0.000 0.313 264 V C 0.375 176.651 176.094 0.304 0.000 1.393 264 V CA -0.654 61.763 62.300 0.195 0.000 1.125 264 V CB -1.061 30.833 31.823 0.118 0.000 1.037 264 V HN 0.294 nan 8.190 nan 0.000 0.440 265 N N 2.995 121.817 118.700 0.204 0.000 2.468 265 N HA 0.225 4.964 4.740 -0.003 0.000 0.265 265 N C 0.456 176.006 175.510 0.067 0.000 1.199 265 N CA 0.435 53.547 53.050 0.104 0.000 0.928 265 N CB 0.663 39.193 38.487 0.071 0.000 1.059 265 N HN 0.653 nan 8.380 nan 0.000 0.467 266 S N 1.650 117.247 115.700 -0.171 0.000 2.546 266 S HA 0.473 4.942 4.470 -0.003 0.000 0.290 266 S C 0.820 175.361 174.600 -0.099 0.000 1.290 266 S CA -0.032 57.965 58.200 -0.338 0.000 1.069 266 S CB 0.718 63.731 63.200 -0.311 0.000 0.846 266 S HN 0.856 nan 8.310 nan 0.000 0.495 267 G N 2.661 111.443 108.800 -0.031 0.000 2.302 267 G HA2 0.160 4.118 3.960 -0.003 0.000 0.276 267 G HA3 0.160 4.118 3.960 -0.003 0.000 0.276 267 G C -2.592 172.373 174.900 0.107 0.000 1.316 267 G CA -0.289 44.833 45.100 0.037 0.000 0.988 267 G HN 0.541 nan 8.290 nan 0.000 0.479 268 P HA 0.180 nan 4.420 nan 0.000 0.237 268 P C 0.892 178.252 177.300 0.099 0.000 1.178 268 P CA 1.194 64.344 63.100 0.083 0.000 0.766 268 P CB 0.001 31.728 31.700 0.046 0.000 0.876 269 C N -2.045 117.329 119.300 0.125 0.000 2.976 269 C HA 0.266 4.725 4.460 -0.003 0.000 0.274 269 C C 0.504 175.610 174.990 0.194 0.000 1.487 269 C CA -0.864 58.226 59.018 0.119 0.000 1.789 269 C CB -2.158 25.622 27.740 0.067 0.000 2.771 269 C HN 0.141 nan 8.230 nan 0.000 0.551 270 Y N 1.970 122.342 120.300 0.119 0.000 2.721 270 Y HA 0.375 4.923 4.550 -0.003 0.000 0.329 270 Y C 1.350 177.377 175.900 0.213 0.000 1.211 270 Y CA 1.675 59.856 58.100 0.136 0.000 1.512 270 Y CB 0.046 38.603 38.460 0.161 0.000 1.249 270 Y HN 0.601 nan 8.280 nan 0.000 0.549 271 G N 4.517 113.186 108.800 -0.219 0.000 2.148 271 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.254 271 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.254 271 G C 0.436 175.290 174.900 -0.077 0.000 0.981 271 G CA 0.174 45.149 45.100 -0.208 0.000 0.670 271 G HN 0.828 nan 8.290 nan 0.000 0.528 272 R N 1.236 121.709 120.500 -0.044 0.000 2.438 272 R HA 0.470 4.808 4.340 -0.003 0.000 0.287 272 R C 0.859 177.070 176.300 -0.148 0.000 1.077 272 R CA 0.505 56.566 56.100 -0.065 0.000 1.034 272 R CB 0.306 30.590 30.300 -0.027 0.000 0.993 272 R HN 0.303 nan 8.270 nan 0.000 0.459 273 T N 1.300 115.743 114.554 -0.184 0.000 2.747 273 T HA 0.252 4.600 4.350 -0.003 0.000 0.301 273 T C 0.018 174.613 174.700 -0.175 0.000 0.952 273 T CA -0.878 61.049 62.100 -0.288 0.000 0.983 273 T CB 0.947 69.608 68.868 -0.344 0.000 0.930 273 T HN 0.220 nan 8.240 nan 0.000 0.494 274 V N 4.190 123.998 119.914 -0.178 0.000 2.372 274 V HA 0.207 4.326 4.120 -0.003 0.000 0.261 274 V C 0.388 176.410 176.094 -0.121 0.000 1.055 274 V CA -0.828 61.410 62.300 -0.104 0.000 0.930 274 V CB -0.375 31.402 31.823 -0.077 0.000 1.031 274 V HN 1.059 nan 8.190 nan 0.000 0.479 275 C N 3.978 123.248 119.300 -0.052 0.000 2.281 275 C HA 0.320 4.779 4.460 -0.003 0.000 0.323 275 C C 0.595 175.572 174.990 -0.021 0.000 1.270 275 C CA -0.868 58.121 59.018 -0.049 0.000 1.559 275 C CB 0.598 28.337 27.740 -0.002 0.000 2.239 275 C HN 0.823 nan 8.230 nan 0.000 0.488 276 D N 2.018 122.420 120.400 0.004 0.000 2.551 276 D HA 0.012 4.651 4.640 -0.003 0.000 0.223 276 D C 1.286 177.587 176.300 0.002 0.000 1.144 276 D CA 0.259 54.287 54.000 0.047 0.000 1.025 276 D CB 0.162 41.053 40.800 0.152 0.000 1.085 276 D HN 0.755 nan 8.370 nan 0.000 0.506 277 E N 2.140 122.314 120.200 -0.045 0.000 2.110 277 E HA -0.151 4.198 4.350 -0.003 0.000 0.193 277 E C 1.157 177.722 176.600 -0.058 0.000 0.988 277 E CA 0.950 57.288 56.400 -0.103 0.000 0.804 277 E CB 0.182 29.793 29.700 -0.148 0.000 0.745 277 E HN 0.505 nan 8.360 nan 0.000 0.458 278 L N -0.673 120.536 121.223 -0.024 0.000 2.607 278 L HA 0.320 4.659 4.340 -0.003 0.000 0.228 278 L C 1.273 178.142 176.870 -0.002 0.000 1.123 278 L CA 0.211 55.043 54.840 -0.013 0.000 0.890 278 L CB 0.446 42.501 42.059 -0.006 0.000 1.103 278 L HN 0.368 nan 8.230 nan 0.000 0.468 279 G N 0.899 109.706 108.800 0.010 0.000 2.198 279 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.260 279 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.260 279 G C 0.887 175.793 174.900 0.011 0.000 1.025 279 G CA 0.537 45.648 45.100 0.017 0.000 0.769 279 G HN 0.303 nan 8.290 nan 0.000 0.507 280 V N -2.304 117.619 119.914 0.016 0.000 2.809 280 V HA 0.158 4.276 4.120 -0.003 0.000 0.256 280 V C 2.454 178.550 176.094 0.003 0.000 1.080 280 V CA 1.973 64.279 62.300 0.009 0.000 1.102 280 V CB -0.409 31.422 31.823 0.013 0.000 0.705 280 V HN 0.426 nan 8.190 nan 0.000 0.475 281 L N 1.346 122.574 121.223 0.009 0.000 2.478 281 L HA 0.343 4.681 4.340 -0.003 0.000 0.223 281 L C 2.017 178.844 176.870 -0.071 0.000 1.140 281 L CA 0.828 55.655 54.840 -0.022 0.000 0.842 281 L CB -0.965 41.091 42.059 -0.004 0.000 0.953 281 L HN 0.606 nan 8.230 nan 0.000 0.452 282 G N 1.024 109.790 108.800 -0.058 0.000 2.225 282 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.267 282 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.267 282 G C 0.167 174.997 174.900 -0.118 0.000 1.024 282 G CA 0.239 45.298 45.100 -0.067 0.000 0.784 282 G HN 0.368 nan 8.290 nan 0.000 0.507 283 K N 0.189 120.474 120.400 -0.192 0.000 2.156 283 K HA 0.466 4.784 4.320 -0.003 0.000 0.254 283 K C -2.351 174.150 176.600 -0.166 0.000 0.950 283 K CA -1.898 54.201 56.287 -0.314 0.000 0.849 283 K CB 1.509 33.508 32.500 -0.834 0.000 1.100 283 K HN -0.022 nan 8.250 nan 0.000 0.434 284 P HA -0.006 nan 4.420 nan 0.000 0.268 284 P C -0.886 176.471 177.300 0.095 0.000 1.205 284 P CA -0.128 62.970 63.100 -0.002 0.000 0.771 284 P CB 0.528 32.229 31.700 0.002 0.000 0.858 285 A N 3.018 125.898 122.820 0.101 0.000 2.498 285 A HA 0.110 4.428 4.320 -0.003 0.000 0.239 285 A C 0.973 178.638 177.584 0.135 0.000 1.068 285 A CA 0.054 52.173 52.037 0.137 0.000 0.766 285 A CB -0.235 18.811 19.000 0.077 0.000 1.003 285 A HN 0.729 nan 8.150 nan 0.000 0.497 286 N N -0.472 118.317 118.700 0.148 0.000 2.159 286 N HA 0.151 4.889 4.740 -0.003 0.000 0.217 286 N C -0.558 174.979 175.510 0.046 0.000 1.223 286 N CA 0.271 53.382 53.050 0.102 0.000 0.896 286 N CB 0.687 39.260 38.487 0.142 0.000 1.064 286 N HN 0.340 nan 8.380 nan 0.000 0.518 287 T N 0.139 114.724 114.554 0.053 0.000 2.993 287 T HA 0.332 4.681 4.350 -0.003 0.000 0.312 287 T C -1.118 173.593 174.700 0.019 0.000 1.115 287 T CA -0.754 61.366 62.100 0.034 0.000 1.027 287 T CB 2.257 71.203 68.868 0.130 0.000 1.116 287 T HN -0.043 nan 8.240 nan 0.000 0.464 288 K N 2.278 122.671 120.400 -0.012 0.000 2.263 288 K HA 0.525 4.844 4.320 -0.003 0.000 0.282 288 K C -0.538 176.041 176.600 -0.036 0.000 1.089 288 K CA -0.550 55.725 56.287 -0.019 0.000 0.907 288 K CB 0.938 33.426 32.500 -0.019 0.000 1.148 288 K HN 0.293 nan 8.250 nan 0.000 0.470 289 V N 2.636 122.542 119.914 -0.013 0.000 2.432 289 V HA 0.214 4.332 4.120 -0.003 0.000 0.275 289 V C 0.875 176.980 176.094 0.018 0.000 1.043 289 V CA -0.826 61.483 62.300 0.014 0.000 0.925 289 V CB 1.399 33.229 31.823 0.012 0.000 0.985 289 V HN 0.886 nan 8.190 nan 0.000 0.466 290 G N 4.125 112.948 108.800 0.037 0.000 2.365 290 G HA2 0.372 4.330 3.960 -0.003 0.000 0.249 290 G HA3 0.372 4.330 3.960 -0.003 0.000 0.249 290 G C 0.506 175.486 174.900 0.133 0.000 1.288 290 G CA -0.217 44.912 45.100 0.049 0.000 0.887 290 G HN 0.522 nan 8.290 nan 0.000 0.524 291 I N 0.960 121.591 120.570 0.102 0.000 3.366 291 I HA 0.168 4.337 4.170 -0.003 0.000 0.267 291 I C 1.416 177.594 176.117 0.102 0.000 1.149 291 I CA 1.057 62.440 61.300 0.139 0.000 1.436 291 I CB -0.447 37.593 38.000 0.067 0.000 1.379 291 I HN 0.573 nan 8.210 nan 0.000 0.460 292 T N -0.284 114.305 114.554 0.060 0.000 2.900 292 T HA 0.718 5.066 4.350 -0.003 0.000 0.303 292 T C -0.855 173.862 174.700 0.029 0.000 1.142 292 T CA -0.533 61.592 62.100 0.042 0.000 1.007 292 T CB 2.779 71.669 68.868 0.038 0.000 1.156 292 T HN 0.060 nan 8.240 nan 0.000 0.490 293 I N 1.306 121.892 120.570 0.027 0.000 2.545 293 I HA 0.427 4.595 4.170 -0.003 0.000 0.292 293 I C -1.110 175.057 176.117 0.084 0.000 1.040 293 I CA -0.738 60.591 61.300 0.048 0.000 1.068 293 I CB 1.813 39.809 38.000 -0.006 0.000 1.251 293 I HN 0.780 nan 8.210 nan 0.000 0.424 294 D N 5.135 125.622 120.400 0.145 0.000 2.359 294 D HA 0.044 4.682 4.640 -0.003 0.000 0.250 294 D C 1.205 177.680 176.300 0.292 0.000 1.264 294 D CA 0.058 54.177 54.000 0.198 0.000 0.911 294 D CB 1.141 42.043 40.800 0.171 0.000 1.056 294 D HN 0.697 nan 8.370 nan 0.000 0.499 295 T N 0.545 115.195 114.554 0.160 0.000 2.951 295 T HA -0.129 4.220 4.350 -0.003 0.000 0.268 295 T C 1.199 175.957 174.700 0.097 0.000 1.073 295 T CA 0.577 62.703 62.100 0.042 0.000 1.134 295 T CB 0.110 69.053 68.868 0.126 0.000 0.884 295 T HN 0.163 nan 8.240 nan 0.000 0.479 296 D N 0.603 121.135 120.400 0.221 0.000 2.117 296 D HA -0.061 4.577 4.640 -0.003 0.000 0.197 296 D C 1.441 177.861 176.300 0.200 0.000 0.987 296 D CA 1.008 55.148 54.000 0.234 0.000 0.829 296 D CB -0.609 40.309 40.800 0.196 0.000 0.961 296 D HN 0.651 nan 8.370 nan 0.000 0.460 297 W N 0.949 122.284 121.300 0.057 0.000 2.335 297 W HA -0.257 4.402 4.660 -0.002 0.000 0.311 297 W C 2.060 178.593 176.519 0.024 0.000 1.213 297 W CA 1.168 58.537 57.345 0.040 0.000 1.274 297 W CB -0.831 28.650 29.460 0.035 0.000 1.148 297 W HN -0.056 nan 8.180 nan 0.000 0.498 298 F N -0.170 119.438 119.950 -0.570 0.000 2.102 298 F HA -0.115 4.410 4.527 -0.002 0.000 0.298 298 F C 1.834 177.211 175.800 -0.705 0.000 1.105 298 F CA 2.278 59.634 58.000 -1.074 0.000 1.239 298 F CB -1.131 37.335 39.000 -0.891 0.000 0.991 298 F HN -0.075 nan 8.300 nan 0.000 0.474 299 W N 0.057 121.203 121.300 -0.256 0.000 2.402 299 W HA 0.005 4.664 4.660 -0.002 0.000 0.286 299 W C 2.639 178.959 176.519 -0.332 0.000 1.221 299 W CA 0.659 57.825 57.345 -0.298 0.000 1.257 299 W CB -1.087 28.317 29.460 -0.093 0.000 1.120 299 W HN 0.119 nan 8.180 nan 0.000 0.551 300 G N 0.832 109.583 108.800 -0.081 0.000 2.440 300 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 300 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 300 G C 1.470 176.245 174.900 -0.209 0.000 1.154 300 G CA 0.900 45.934 45.100 -0.109 0.000 0.767 300 G HN 0.183 nan 8.290 nan 0.000 0.552 301 L N 0.147 121.116 121.223 -0.423 0.000 2.056 301 L HA -0.073 4.266 4.340 -0.003 0.000 0.207 301 L C 3.053 179.704 176.870 -0.366 0.000 1.078 301 L CA 0.485 55.069 54.840 -0.427 0.000 0.749 301 L CB -0.394 41.236 42.059 -0.714 0.000 0.901 301 L HN 0.107 nan 8.230 nan 0.000 0.433 302 V N 0.085 119.692 119.914 -0.513 0.000 2.282 302 V HA -0.355 3.764 4.120 -0.003 0.000 0.249 302 V C 2.450 178.406 176.094 -0.230 0.000 1.057 302 V CA 2.245 64.326 62.300 -0.365 0.000 1.032 302 V CB -0.546 31.071 31.823 -0.344 0.000 0.645 302 V HN 0.537 nan 8.190 nan 0.000 0.447 303 E N -0.069 120.007 120.200 -0.206 0.000 2.077 303 E HA -0.281 4.068 4.350 -0.003 0.000 0.193 303 E C 2.268 178.821 176.600 -0.079 0.000 0.989 303 E CA 1.523 57.833 56.400 -0.151 0.000 0.800 303 E CB -0.118 29.509 29.700 -0.121 0.000 0.746 303 E HN 0.709 nan 8.360 nan 0.000 0.452 304 E N -0.327 119.836 120.200 -0.061 0.000 2.058 304 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 304 E C 2.094 178.711 176.600 0.029 0.000 0.997 304 E CA 1.613 58.007 56.400 -0.009 0.000 0.801 304 E CB -0.061 29.654 29.700 0.025 0.000 0.746 304 E HN 0.398 nan 8.360 nan 0.000 0.450 305 C N -0.273 119.063 119.300 0.060 0.000 2.432 305 C HA -0.096 4.362 4.460 -0.003 0.000 0.277 305 C C 2.656 177.769 174.990 0.205 0.000 1.249 305 C CA 0.386 59.486 59.018 0.136 0.000 1.725 305 C CB -0.808 27.019 27.740 0.145 0.000 2.028 305 C HN 0.324 nan 8.230 nan 0.000 0.477 306 V N 0.897 120.881 119.914 0.115 0.000 2.324 306 V HA -0.265 3.854 4.120 -0.003 0.000 0.250 306 V C 2.560 178.758 176.094 0.174 0.000 1.060 306 V CA 1.971 64.349 62.300 0.131 0.000 1.042 306 V CB -0.650 31.152 31.823 -0.035 0.000 0.650 306 V HN 0.516 nan 8.190 nan 0.000 0.450 307 R N -0.044 120.501 120.500 0.075 0.000 2.237 307 R HA -0.063 4.275 4.340 -0.003 0.000 0.219 307 R C 2.281 178.601 176.300 0.035 0.000 1.080 307 R CA 0.983 57.109 56.100 0.043 0.000 0.995 307 R CB -0.577 29.723 30.300 0.001 0.000 0.875 307 R HN 0.605 nan 8.270 nan 0.000 0.462 308 G N -0.722 108.090 108.800 0.019 0.000 2.559 308 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.216 308 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.216 308 G C 0.695 175.466 174.900 -0.214 0.000 1.126 308 G CA 0.348 45.372 45.100 -0.127 0.000 0.778 308 G HN 0.343 nan 8.290 nan 0.000 0.543 309 Y N -0.097 120.201 120.300 -0.004 0.000 2.457 309 Y HA 0.412 4.960 4.550 -0.003 0.000 0.263 309 Y C 1.403 177.303 175.900 0.000 0.000 1.164 309 Y CA -0.820 57.283 58.100 0.005 0.000 1.274 309 Y CB 0.181 38.651 38.460 0.016 0.000 1.097 309 Y HN 0.043 nan 8.280 nan 0.000 0.523 310 I N 0.000 120.631 120.570 0.101 0.000 2.984 310 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 310 I CA 0.000 61.334 61.300 0.057 0.000 1.566 310 I CB 0.000 38.022 38.000 0.036 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494