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 1w73_1_A DATA FIRST_RESID 35 DATA SEQUENCE NTEALQSKFF SPLQKAXLPP NSFQGKVAFI TGGGTGLGKG XTTLLSSLGA DATA SEQUENCE QCVIASRKXD VLKATAEQIS SQTGNKVHAI QCDVRDPDXV QNTVSELIKV DATA SEQUENCE AGHPNIVINN AAGNFISPTE RLSPNAWKTI TDIVLNGTAF VTLEIGKQLI DATA SEQUENCE KAQKGAAFLS ITTIYAETGS GFVVPSASAK AGVEAXSKSL AAEWGKYGXR DATA SEQUENCE FNVIQPGPIK TXXXXXXLDP TGTFEKEXIG RIPCGRLGTV EELANLAAFL DATA SEQUENCE CSDYASWING AVIKFDGGEE VLISGEFNDL RKVTKEQWDT IEEL 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.530 175.510 0.033 0.000 1.280 35 N CA 0.000 53.065 53.050 0.025 0.000 0.885 35 N CB 0.000 38.500 38.487 0.022 0.000 1.341 36 T N -0.808 113.768 114.554 0.037 0.000 2.737 36 T HA -0.048 4.301 4.350 -0.001 0.000 0.265 36 T C 1.940 176.672 174.700 0.053 0.000 1.038 36 T CA 2.621 64.750 62.100 0.048 0.000 1.144 36 T CB -0.906 67.993 68.868 0.050 0.000 0.866 36 T HN 0.673 nan 8.240 nan 0.000 0.434 37 E N 1.232 121.458 120.200 0.043 0.000 2.153 37 E HA 0.061 4.410 4.350 -0.001 0.000 0.194 37 E C 2.305 178.924 176.600 0.031 0.000 0.988 37 E CA 1.452 57.876 56.400 0.041 0.000 0.811 37 E CB -1.056 28.661 29.700 0.028 0.000 0.746 37 E HN 0.625 nan 8.360 nan 0.000 0.466 38 A N 0.132 122.966 122.820 0.022 0.000 1.898 38 A HA 0.108 4.427 4.320 -0.001 0.000 0.216 38 A C 2.505 180.094 177.584 0.008 0.000 1.181 38 A CA 1.411 53.452 52.037 0.006 0.000 0.620 38 A CB -0.319 18.685 19.000 0.006 0.000 0.819 38 A HN 0.449 nan 8.150 nan 0.000 0.442 39 L N -0.854 120.398 121.223 0.049 0.000 2.056 39 L HA -0.230 4.110 4.340 -0.001 0.000 0.207 39 L C 2.915 179.817 176.870 0.053 0.000 1.078 39 L CA 1.547 56.455 54.840 0.113 0.000 0.749 39 L CB -0.415 41.701 42.059 0.094 0.000 0.901 39 L HN 0.469 nan 8.230 nan 0.000 0.433 40 Q N -1.319 118.503 119.800 0.038 0.000 2.079 40 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 40 Q C 2.450 178.493 176.000 0.071 0.000 0.974 40 Q CA 1.674 57.529 55.803 0.087 0.000 0.840 40 Q CB -0.199 28.685 28.738 0.243 0.000 0.898 40 Q HN 0.378 nan 8.270 nan 0.000 0.430 41 S N 0.759 116.481 115.700 0.037 0.000 2.356 41 S HA -0.212 4.257 4.470 -0.001 0.000 0.223 41 S C 1.927 176.483 174.600 -0.074 0.000 1.032 41 S CA 1.533 59.736 58.200 0.006 0.000 1.005 41 S CB -0.061 63.134 63.200 -0.008 0.000 0.867 41 S HN 0.258 nan 8.310 nan 0.000 0.449 42 K N -0.981 119.320 120.400 -0.166 0.000 2.057 42 K HA -0.001 4.318 4.320 -0.001 0.000 0.206 42 K C 1.409 177.697 176.600 -0.520 0.000 1.050 42 K CA 1.470 57.526 56.287 -0.384 0.000 0.935 42 K CB -0.207 31.960 32.500 -0.554 0.000 0.715 42 K HN 0.492 nan 8.250 nan 0.000 0.439 43 F N -1.081 118.707 119.950 -0.271 0.000 2.746 43 F HA 0.174 4.700 4.527 -0.001 0.000 0.297 43 F C 0.573 176.128 175.800 -0.408 0.000 1.113 43 F CA -0.002 57.755 58.000 -0.405 0.000 1.367 43 F CB 0.595 39.260 39.000 -0.557 0.000 1.111 43 F HN -0.101 nan 8.300 nan 0.000 0.590 44 F N -1.039 118.977 119.950 0.110 0.000 2.791 44 F HA 0.227 4.754 4.527 -0.001 0.000 0.308 44 F C 0.948 176.761 175.800 0.021 0.000 1.138 44 F CA -0.603 57.433 58.000 0.059 0.000 1.294 44 F CB 0.196 39.220 39.000 0.040 0.000 0.975 44 F HN -0.331 nan 8.300 nan 0.000 0.512 45 S N 3.396 119.170 115.700 0.123 0.000 2.525 45 S HA 0.118 4.588 4.470 -0.001 0.000 0.285 45 S C -1.934 172.710 174.600 0.074 0.000 1.283 45 S CA -1.213 57.025 58.200 0.063 0.000 1.072 45 S CB 0.236 63.433 63.200 -0.006 0.000 0.867 45 S HN 0.042 nan 8.310 nan 0.000 0.492 46 P HA 0.115 nan 4.420 nan 0.000 0.267 46 P C -0.894 176.437 177.300 0.051 0.000 1.209 46 P CA -0.082 63.057 63.100 0.066 0.000 0.763 46 P CB 0.283 32.018 31.700 0.059 0.000 0.816 47 L N 4.170 125.426 121.223 0.056 0.000 2.272 47 L HA 0.199 4.539 4.340 -0.001 0.000 0.284 47 L C 1.006 177.901 176.870 0.041 0.000 1.045 47 L CA -0.031 54.833 54.840 0.040 0.000 0.842 47 L CB 0.628 42.708 42.059 0.034 0.000 1.224 47 L HN 0.371 nan 8.230 nan 0.000 0.430 48 Q N 2.829 122.649 119.800 0.033 0.000 2.225 48 Q HA 0.098 4.437 4.340 -0.001 0.000 0.259 48 Q C -0.747 175.266 176.000 0.021 0.000 0.872 48 Q CA -0.221 55.601 55.803 0.031 0.000 1.042 48 Q CB 0.505 29.261 28.738 0.031 0.000 1.142 48 Q HN 0.490 nan 8.270 nan 0.000 0.463 49 K N -1.273 119.139 120.400 0.019 0.000 2.295 49 K HA 0.758 5.077 4.320 -0.001 0.000 0.239 49 K C -0.296 176.314 176.600 0.017 0.000 0.991 49 K CA -0.846 55.450 56.287 0.015 0.000 0.845 49 K CB 0.741 33.249 32.500 0.013 0.000 1.197 49 K HN -0.031 nan 8.250 nan 0.000 0.441 53 P HA 0.246 nan 4.420 nan 0.000 0.265 53 P C -2.507 174.855 177.300 0.103 0.000 1.187 53 P CA -0.668 62.484 63.100 0.086 0.000 0.766 53 P CB -0.218 31.543 31.700 0.101 0.000 0.820 54 P HA -0.014 nan 4.420 nan 0.000 0.266 54 P C -0.042 177.309 177.300 0.085 0.000 1.195 54 P CA 0.419 63.566 63.100 0.079 0.000 0.768 54 P CB -0.020 31.712 31.700 0.054 0.000 0.838 55 N N -0.620 118.139 118.700 0.099 0.000 2.732 55 N HA -0.224 4.515 4.740 -0.001 0.000 0.250 55 N C 0.747 176.315 175.510 0.098 0.000 1.097 55 N CA 0.982 54.090 53.050 0.096 0.000 0.812 55 N CB -1.487 37.036 38.487 0.061 0.000 1.148 55 N HN 0.488 nan 8.380 nan 0.000 0.572 56 S N -1.295 114.477 115.700 0.119 0.000 2.507 56 S HA -0.038 4.431 4.470 -0.001 0.000 0.235 56 S C 0.927 175.447 174.600 -0.133 0.000 0.988 56 S CA 0.590 58.798 58.200 0.014 0.000 0.944 56 S CB -0.142 63.080 63.200 0.036 0.000 0.762 56 S HN 0.392 nan 8.310 nan 0.000 0.526 57 F N 1.607 121.581 119.950 0.040 0.000 2.639 57 F HA 0.401 4.927 4.527 -0.002 0.000 0.302 57 F C 0.821 176.629 175.800 0.013 0.000 1.097 57 F CA -0.974 57.039 58.000 0.023 0.000 1.294 57 F CB -0.008 39.006 39.000 0.023 0.000 1.027 57 F HN 0.175 nan 8.300 nan 0.000 0.550 58 Q N 0.937 120.814 119.800 0.129 0.000 2.330 58 Q HA 0.372 4.711 4.340 -0.001 0.000 0.279 58 Q C 1.155 177.189 176.000 0.055 0.000 1.024 58 Q CA 1.029 56.882 55.803 0.083 0.000 0.900 58 Q CB 0.925 29.695 28.738 0.053 0.000 1.221 58 Q HN 0.498 nan 8.270 nan 0.000 0.396 59 G N 2.503 111.334 108.800 0.052 0.000 2.176 59 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.253 59 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.253 59 G C -0.346 174.583 174.900 0.047 0.000 0.979 59 G CA 0.225 45.346 45.100 0.036 0.000 0.641 59 G HN 0.578 nan 8.290 nan 0.000 0.530 60 K N 0.415 120.865 120.400 0.083 0.000 2.110 60 K HA 0.697 5.016 4.320 -0.001 0.000 0.263 60 K C 0.137 176.788 176.600 0.084 0.000 0.975 60 K CA -0.534 55.813 56.287 0.100 0.000 0.895 60 K CB 2.326 34.942 32.500 0.194 0.000 1.060 60 K HN 0.754 nan 8.250 nan 0.000 0.448 61 V N -0.183 119.768 119.914 0.062 0.000 2.459 61 V HA 0.791 4.910 4.120 -0.001 0.000 0.295 61 V C -0.889 175.232 176.094 0.044 0.000 1.029 61 V CA -0.571 61.757 62.300 0.048 0.000 0.874 61 V CB 1.299 33.142 31.823 0.033 0.000 0.985 61 V HN 0.782 nan 8.190 nan 0.000 0.438 62 A N 6.180 129.023 122.820 0.039 0.000 2.331 62 A HA 0.830 5.149 4.320 -0.001 0.000 0.320 62 A C -1.210 176.423 177.584 0.081 0.000 1.138 62 A CA -0.507 51.541 52.037 0.020 0.000 0.790 62 A CB 1.184 20.154 19.000 -0.049 0.000 1.206 62 A HN 1.260 nan 8.150 nan 0.000 0.470 63 F N 3.203 123.102 119.950 -0.086 0.000 2.402 63 F HA 0.723 5.248 4.527 -0.002 0.000 0.355 63 F C -1.055 174.703 175.800 -0.070 0.000 1.123 63 F CA -1.141 56.819 58.000 -0.065 0.000 1.021 63 F CB 1.091 40.052 39.000 -0.064 0.000 1.160 63 F HN 0.366 nan 8.300 nan 0.000 0.451 64 I N 5.123 125.330 120.570 -0.605 0.000 2.410 64 I HA 0.275 4.444 4.170 -0.001 0.000 0.286 64 I C -0.116 175.636 176.117 -0.608 0.000 1.009 64 I CA -0.540 60.475 61.300 -0.475 0.000 1.111 64 I CB 1.972 39.814 38.000 -0.264 0.000 1.262 64 I HN 0.638 nan 8.210 nan 0.000 0.443 65 T N 1.772 116.042 114.554 -0.474 0.000 2.897 65 T HA 0.521 4.871 4.350 -0.001 0.000 0.294 65 T C 1.125 175.713 174.700 -0.186 0.000 1.004 65 T CA 0.041 61.953 62.100 -0.314 0.000 1.106 65 T CB 1.344 70.122 68.868 -0.151 0.000 0.949 65 T HN 1.200 nan 8.240 nan 0.000 0.520 66 G N 1.821 110.535 108.800 -0.143 0.000 2.168 66 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 66 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 66 G C 1.062 175.893 174.900 -0.115 0.000 0.997 66 G CA 0.263 45.300 45.100 -0.105 0.000 0.708 66 G HN 1.484 nan 8.290 nan 0.000 0.520 67 G N -0.009 108.699 108.800 -0.153 0.000 2.535 67 G HA2 0.215 4.175 3.960 -0.001 0.000 0.218 67 G HA3 0.215 4.175 3.960 -0.001 0.000 0.218 67 G C 1.486 176.326 174.900 -0.101 0.000 1.122 67 G CA 1.328 46.344 45.100 -0.141 0.000 0.769 67 G HN 1.362 nan 8.290 nan 0.000 0.549 68 G N -0.607 108.141 108.800 -0.086 0.000 2.683 68 G HA2 0.321 4.280 3.960 -0.001 0.000 0.213 68 G HA3 0.321 4.280 3.960 -0.001 0.000 0.213 68 G C 0.772 175.640 174.900 -0.052 0.000 1.142 68 G CA 1.117 46.178 45.100 -0.066 0.000 0.793 68 G HN 0.694 nan 8.290 nan 0.000 0.534 69 T N -4.118 110.404 114.554 -0.053 0.000 2.901 69 T HA 0.612 4.961 4.350 -0.001 0.000 0.293 69 T C 1.070 175.747 174.700 -0.040 0.000 1.084 69 T CA 0.462 62.538 62.100 -0.040 0.000 1.008 69 T CB 1.863 70.710 68.868 -0.035 0.000 1.170 69 T HN 1.235 nan 8.240 nan 0.000 0.509 70 G N 1.134 109.917 108.800 -0.028 0.000 2.684 70 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.332 70 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.332 70 G C 0.749 175.633 174.900 -0.028 0.000 1.306 70 G CA 0.732 45.819 45.100 -0.022 0.000 1.002 70 G HN 0.900 nan 8.290 nan 0.000 0.545 71 L N 2.136 123.342 121.223 -0.028 0.000 2.017 71 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 71 L C 3.368 180.203 176.870 -0.059 0.000 1.073 71 L CA 2.811 57.628 54.840 -0.037 0.000 0.745 71 L CB -1.605 40.435 42.059 -0.032 0.000 0.894 71 L HN 0.802 nan 8.230 nan 0.000 0.432 72 G N -0.956 107.804 108.800 -0.066 0.000 2.469 72 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.219 72 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.219 72 G C 1.801 176.649 174.900 -0.086 0.000 1.150 72 G CA 1.067 46.115 45.100 -0.086 0.000 0.763 72 G HN 0.377 nan 8.290 nan 0.000 0.561 73 K N 0.548 120.906 120.400 -0.069 0.000 2.002 73 K HA 0.032 4.351 4.320 -0.001 0.000 0.209 73 K C 1.840 178.404 176.600 -0.060 0.000 1.048 73 K CA 0.770 57.020 56.287 -0.062 0.000 0.930 73 K CB -0.677 31.795 32.500 -0.046 0.000 0.714 73 K HN 0.276 nan 8.250 nan 0.000 0.438 77 T N 3.112 117.619 114.554 -0.078 0.000 2.674 77 T HA -0.041 4.309 4.350 -0.001 0.000 0.265 77 T C 1.864 176.523 174.700 -0.068 0.000 1.039 77 T CA 1.654 63.718 62.100 -0.060 0.000 1.150 77 T CB -0.375 68.466 68.868 -0.045 0.000 0.864 77 T HN 0.125 nan 8.240 nan 0.000 0.427 78 L N 0.824 121.998 121.223 -0.083 0.000 2.017 78 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 78 L C 2.183 178.967 176.870 -0.144 0.000 1.073 78 L CA 1.601 56.388 54.840 -0.090 0.000 0.745 78 L CB -0.706 41.300 42.059 -0.089 0.000 0.894 78 L HN 0.244 nan 8.230 nan 0.000 0.432 79 L N -1.396 119.692 121.223 -0.224 0.000 2.017 79 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 79 L C 2.704 179.458 176.870 -0.193 0.000 1.073 79 L CA 1.476 56.100 54.840 -0.361 0.000 0.745 79 L CB -0.865 40.951 42.059 -0.404 0.000 0.894 79 L HN 0.315 nan 8.230 nan 0.000 0.432 80 S N -0.278 115.354 115.700 -0.113 0.000 2.374 80 S HA -0.237 4.232 4.470 -0.001 0.000 0.227 80 S C 2.227 176.814 174.600 -0.022 0.000 1.037 80 S CA 1.843 60.013 58.200 -0.051 0.000 1.024 80 S CB -0.278 62.898 63.200 -0.040 0.000 0.861 80 S HN 0.618 nan 8.310 nan 0.000 0.456 81 S N 0.377 116.060 115.700 -0.027 0.000 2.474 81 S HA 0.110 4.579 4.470 -0.001 0.000 0.235 81 S C 1.428 176.048 174.600 0.032 0.000 0.997 81 S CA 0.668 58.869 58.200 0.001 0.000 0.949 81 S CB -0.404 62.794 63.200 -0.004 0.000 0.766 81 S HN 0.568 nan 8.310 nan 0.000 0.517 82 L N 0.435 121.685 121.223 0.044 0.000 2.667 82 L HA 0.425 4.765 4.340 -0.001 0.000 0.232 82 L C 1.710 178.685 176.870 0.176 0.000 1.138 82 L CA 0.316 55.241 54.840 0.141 0.000 0.921 82 L CB 0.080 42.292 42.059 0.256 0.000 1.180 82 L HN 0.589 nan 8.230 nan 0.000 0.487 83 G N -0.089 108.774 108.800 0.104 0.000 2.201 83 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.212 83 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.212 83 G C 0.421 175.381 174.900 0.101 0.000 0.994 83 G CA -0.144 45.017 45.100 0.101 0.000 0.644 83 G HN 0.407 nan 8.290 nan 0.000 0.508 84 A N 0.142 123.020 122.820 0.096 0.000 2.445 84 A HA 0.607 4.926 4.320 -0.001 0.000 0.242 84 A C 0.597 178.200 177.584 0.032 0.000 1.075 84 A CA 0.899 52.980 52.037 0.073 0.000 0.777 84 A CB 0.390 19.391 19.000 0.001 0.000 1.013 84 A HN 0.795 nan 8.150 nan 0.000 0.493 85 Q N 1.338 121.161 119.800 0.039 0.000 2.361 85 Q HA 0.383 4.722 4.340 -0.001 0.000 0.250 85 Q C -1.132 174.886 176.000 0.029 0.000 1.023 85 Q CA -0.416 55.405 55.803 0.030 0.000 0.915 85 Q CB 0.205 28.960 28.738 0.029 0.000 1.238 85 Q HN 0.765 nan 8.270 nan 0.000 0.451 86 C N 3.387 122.700 119.300 0.021 0.000 2.370 86 C HA 0.686 5.145 4.460 -0.001 0.000 0.354 86 C C -0.288 174.738 174.990 0.060 0.000 1.218 86 C CA -0.768 58.260 59.018 0.016 0.000 2.154 86 C CB 0.940 28.663 27.740 -0.028 0.000 2.391 86 C HN 0.634 nan 8.230 nan 0.000 0.540 87 V N 4.343 124.308 119.914 0.085 0.000 2.483 87 V HA 0.503 4.622 4.120 -0.001 0.000 0.297 87 V C -0.156 175.942 176.094 0.006 0.000 1.027 87 V CA -0.211 62.181 62.300 0.154 0.000 0.855 87 V CB 1.323 33.342 31.823 0.328 0.000 0.995 87 V HN 0.799 nan 8.190 nan 0.000 0.424 88 I N 2.067 122.604 120.570 -0.054 0.000 2.493 88 I HA 1.042 5.211 4.170 -0.001 0.000 0.298 88 I C -0.187 175.837 176.117 -0.155 0.000 0.998 88 I CA -0.698 60.495 61.300 -0.180 0.000 1.137 88 I CB 2.123 40.041 38.000 -0.136 0.000 1.310 88 I HN 0.614 nan 8.210 nan 0.000 0.445 89 A N 4.118 126.795 122.820 -0.237 0.000 2.455 89 A HA 0.896 5.216 4.320 -0.001 0.000 0.300 89 A C -0.482 177.046 177.584 -0.094 0.000 1.040 89 A CA 0.062 52.034 52.037 -0.109 0.000 0.697 89 A CB 1.537 20.542 19.000 0.008 0.000 1.265 89 A HN 1.227 nan 8.150 nan 0.000 0.407 90 S N 1.489 117.166 115.700 -0.039 0.000 2.669 90 S HA 0.464 4.933 4.470 -0.001 0.000 0.266 90 S C 0.435 175.030 174.600 -0.008 0.000 1.149 90 S CA -0.557 57.628 58.200 -0.026 0.000 0.842 90 S CB 0.502 63.674 63.200 -0.047 0.000 1.160 90 S HN 0.652 nan 8.310 nan 0.000 0.487 91 R N 0.646 121.144 120.500 -0.004 0.000 2.075 91 R HA 0.163 4.502 4.340 -0.001 0.000 0.232 91 R C 0.476 176.774 176.300 -0.003 0.000 1.126 91 R CA 1.108 57.210 56.100 0.004 0.000 0.963 91 R CB -0.306 29.998 30.300 0.006 0.000 0.858 91 R HN 0.521 nan 8.270 nan 0.000 0.435 95 V N 2.231 122.131 119.914 -0.023 0.000 2.332 95 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 95 V C 2.595 178.668 176.094 -0.035 0.000 1.055 95 V CA 1.462 63.747 62.300 -0.026 0.000 1.038 95 V CB -0.329 31.479 31.823 -0.025 0.000 0.651 95 V HN 0.115 nan 8.190 nan 0.000 0.450 96 L N 0.012 121.210 121.223 -0.042 0.000 1.976 96 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 96 L C 2.447 179.281 176.870 -0.060 0.000 1.071 96 L CA 2.036 56.843 54.840 -0.056 0.000 0.746 96 L CB -0.805 41.216 42.059 -0.063 0.000 0.890 96 L HN 0.206 nan 8.230 nan 0.000 0.432 97 K N -1.337 119.028 120.400 -0.058 0.000 2.063 97 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 97 K C 1.986 178.564 176.600 -0.038 0.000 1.048 97 K CA 1.312 57.566 56.287 -0.055 0.000 0.928 97 K CB -0.211 32.261 32.500 -0.046 0.000 0.713 97 K HN 0.439 nan 8.250 nan 0.000 0.442 98 A N 0.548 123.349 122.820 -0.031 0.000 1.851 98 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 98 A C 2.227 179.796 177.584 -0.025 0.000 1.195 98 A CA 2.338 54.361 52.037 -0.024 0.000 0.622 98 A CB -1.186 17.802 19.000 -0.020 0.000 0.831 98 A HN 0.336 nan 8.150 nan 0.000 0.444 99 T N 0.373 114.909 114.554 -0.031 0.000 2.665 99 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 99 T C 2.196 176.876 174.700 -0.033 0.000 1.035 99 T CA 1.985 64.065 62.100 -0.033 0.000 1.151 99 T CB -0.584 68.260 68.868 -0.041 0.000 0.862 99 T HN 0.645 nan 8.240 nan 0.000 0.438 100 A N 1.258 124.055 122.820 -0.039 0.000 1.883 100 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 100 A C 2.205 179.778 177.584 -0.018 0.000 1.186 100 A CA 2.042 54.060 52.037 -0.033 0.000 0.624 100 A CB -0.656 18.316 19.000 -0.046 0.000 0.822 100 A HN 0.579 nan 8.150 nan 0.000 0.444 101 E N -0.974 119.215 120.200 -0.017 0.000 2.051 101 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 101 E C 2.339 178.934 176.600 -0.008 0.000 0.991 101 E CA 1.213 57.608 56.400 -0.009 0.000 0.799 101 E CB -0.170 29.525 29.700 -0.008 0.000 0.748 101 E HN 0.698 nan 8.360 nan 0.000 0.449 102 Q N 0.444 120.236 119.800 -0.012 0.000 2.096 102 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 102 Q C 2.160 178.153 176.000 -0.011 0.000 0.982 102 Q CA 1.382 57.178 55.803 -0.011 0.000 0.850 102 Q CB -0.051 28.678 28.738 -0.014 0.000 0.901 102 Q HN 0.352 nan 8.270 nan 0.000 0.422 103 I N 0.050 120.611 120.570 -0.015 0.000 2.286 103 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 103 I C 2.377 178.488 176.117 -0.010 0.000 1.104 103 I CA 0.796 62.086 61.300 -0.016 0.000 1.397 103 I CB -0.171 37.814 38.000 -0.025 0.000 1.072 103 I HN 0.082 nan 8.210 nan 0.000 0.417 104 S N 0.681 116.378 115.700 -0.005 0.000 2.370 104 S HA -0.228 4.241 4.470 -0.001 0.000 0.226 104 S C 2.181 176.783 174.600 0.002 0.000 1.033 104 S CA 1.895 60.096 58.200 0.002 0.000 1.011 104 S CB -0.515 62.689 63.200 0.008 0.000 0.852 104 S HN 0.641 nan 8.310 nan 0.000 0.457 105 S N 1.356 117.057 115.700 0.001 0.000 2.402 105 S HA -0.144 4.326 4.470 -0.001 0.000 0.229 105 S C 1.941 176.541 174.600 0.001 0.000 1.021 105 S CA 1.158 59.359 58.200 0.001 0.000 0.974 105 S CB -0.434 62.767 63.200 0.000 0.000 0.800 105 S HN 0.596 nan 8.310 nan 0.000 0.484 106 Q N 1.031 120.831 119.800 -0.001 0.000 2.172 106 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 106 Q C 1.887 177.887 176.000 0.001 0.000 0.964 106 Q CA 1.739 57.542 55.803 -0.001 0.000 0.855 106 Q CB -0.205 28.530 28.738 -0.005 0.000 0.918 106 Q HN 0.861 nan 8.270 nan 0.000 0.444 107 T N -5.386 109.168 114.554 0.001 0.000 2.990 107 T HA 0.313 4.662 4.350 -0.001 0.000 0.250 107 T C 1.309 176.014 174.700 0.008 0.000 1.041 107 T CA 0.616 62.719 62.100 0.004 0.000 1.010 107 T CB 0.694 69.562 68.868 0.000 0.000 1.003 107 T HN 0.436 nan 8.240 nan 0.000 0.499 108 G N 1.909 110.714 108.800 0.008 0.000 2.184 108 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.264 108 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.264 108 G C -0.109 174.798 174.900 0.012 0.000 0.975 108 G CA 0.060 45.166 45.100 0.010 0.000 0.642 108 G HN 0.628 nan 8.290 nan 0.000 0.536 109 N N 0.572 119.280 118.700 0.012 0.000 2.400 109 N HA 0.329 5.068 4.740 -0.001 0.000 0.288 109 N C -0.174 175.345 175.510 0.015 0.000 1.024 109 N CA -0.573 52.485 53.050 0.015 0.000 0.894 109 N CB 1.310 39.807 38.487 0.016 0.000 1.173 109 N HN 0.032 nan 8.380 nan 0.000 0.487 110 K N 1.509 121.921 120.400 0.020 0.000 2.412 110 K HA 0.151 4.471 4.320 -0.001 0.000 0.281 110 K C -0.701 175.920 176.600 0.036 0.000 1.027 110 K CA -0.042 56.262 56.287 0.029 0.000 0.989 110 K CB 0.551 33.071 32.500 0.032 0.000 0.935 110 K HN 0.270 nan 8.250 nan 0.000 0.475 111 V N 4.605 124.542 119.914 0.039 0.000 2.384 111 V HA 0.103 4.223 4.120 -0.001 0.000 0.287 111 V C -0.245 175.899 176.094 0.083 0.000 1.020 111 V CA -0.883 61.443 62.300 0.042 0.000 0.850 111 V CB 1.038 32.863 31.823 0.004 0.000 0.987 111 V HN 0.680 nan 8.190 nan 0.000 0.436 112 H N 3.599 122.673 119.070 0.005 0.000 2.502 112 H HA 0.726 5.281 4.556 -0.001 0.000 0.327 112 H C 0.051 175.389 175.328 0.016 0.000 1.099 112 H CA 0.193 56.250 56.048 0.014 0.000 1.323 112 H CB 1.492 31.268 29.762 0.024 0.000 1.450 112 H HN 0.843 nan 8.280 nan 0.000 0.502 113 A N 5.921 128.439 122.820 -0.504 0.000 2.305 113 A HA 0.593 4.913 4.320 -0.001 0.000 0.322 113 A C -0.802 176.512 177.584 -0.450 0.000 1.187 113 A CA -0.663 51.166 52.037 -0.346 0.000 0.825 113 A CB 0.275 19.144 19.000 -0.219 0.000 1.164 113 A HN 0.728 nan 8.150 nan 0.000 0.498 114 I N 1.515 121.991 120.570 -0.156 0.000 2.499 114 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 114 I C -0.018 176.100 176.117 0.002 0.000 1.048 114 I CA -0.441 60.836 61.300 -0.039 0.000 1.062 114 I CB 2.072 40.142 38.000 0.116 0.000 1.238 114 I HN 0.790 nan 8.210 nan 0.000 0.426 115 Q N 4.806 124.607 119.800 0.001 0.000 2.304 115 Q HA 0.384 4.723 4.340 -0.001 0.000 0.260 115 Q C -1.220 174.805 176.000 0.042 0.000 0.965 115 Q CA 0.075 55.885 55.803 0.012 0.000 0.898 115 Q CB 1.360 30.101 28.738 0.005 0.000 1.196 115 Q HN 0.780 nan 8.270 nan 0.000 0.402 116 C N 4.292 123.621 119.300 0.047 0.000 3.094 116 C HA 0.227 4.686 4.460 -0.001 0.000 0.414 116 C C -1.568 173.461 174.990 0.065 0.000 0.993 116 C CA -0.854 58.207 59.018 0.073 0.000 1.217 116 C CB 1.540 29.354 27.740 0.124 0.000 1.603 116 C HN 0.937 nan 8.230 nan 0.000 0.564 117 D N 3.276 123.716 120.400 0.068 0.000 2.347 117 D HA 0.228 4.867 4.640 -0.001 0.000 0.235 117 D C 1.384 177.750 176.300 0.111 0.000 1.149 117 D CA 0.044 54.087 54.000 0.072 0.000 0.850 117 D CB 1.814 42.652 40.800 0.063 0.000 1.061 117 D HN 0.684 nan 8.370 nan 0.000 0.487 118 V N 3.522 123.509 119.914 0.121 0.000 2.867 118 V HA -0.156 3.963 4.120 -0.001 0.000 0.260 118 V C 1.970 178.224 176.094 0.268 0.000 1.099 118 V CA 1.244 63.652 62.300 0.180 0.000 1.122 118 V CB -0.826 31.082 31.823 0.142 0.000 0.708 118 V HN 0.587 nan 8.190 nan 0.000 0.490 119 R N 0.764 121.392 120.500 0.213 0.000 2.313 119 R HA 0.066 4.405 4.340 -0.001 0.000 0.199 119 R C 0.239 176.733 176.300 0.323 0.000 0.958 119 R CA 0.746 57.025 56.100 0.298 0.000 1.047 119 R CB -0.343 30.062 30.300 0.175 0.000 0.955 119 R HN 0.516 nan 8.270 nan 0.000 0.481 120 D N 1.798 122.312 120.400 0.190 0.000 2.454 120 D HA 0.216 4.855 4.640 -0.001 0.000 0.225 120 D C -1.849 174.422 176.300 -0.048 0.000 1.081 120 D CA -2.671 51.364 54.000 0.058 0.000 0.864 120 D CB 2.004 42.833 40.800 0.048 0.000 1.040 120 D HN -0.094 nan 8.370 nan 0.000 0.517 121 P HA -0.071 nan 4.420 nan 0.000 0.218 121 P C 0.111 177.299 177.300 -0.186 0.000 1.148 121 P CA 0.750 63.581 63.100 -0.449 0.000 0.822 121 P CB 0.394 31.659 31.700 -0.726 0.000 0.784 125 Q N 1.122 120.919 119.800 -0.006 0.000 2.084 125 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 125 Q C 1.690 177.675 176.000 -0.024 0.000 0.978 125 Q CA 2.604 58.396 55.803 -0.020 0.000 0.844 125 Q CB -0.092 28.628 28.738 -0.030 0.000 0.898 125 Q HN 0.833 nan 8.270 nan 0.000 0.426 126 N N -1.044 117.649 118.700 -0.013 0.000 2.244 126 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 126 N C 1.528 177.034 175.510 -0.007 0.000 1.016 126 N CA 1.414 54.459 53.050 -0.009 0.000 0.866 126 N CB 0.069 38.557 38.487 0.002 0.000 0.980 126 N HN 0.165 nan 8.380 nan 0.000 0.430 127 T N 0.289 114.847 114.554 0.006 0.000 2.777 127 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 127 T C 2.115 176.766 174.700 -0.083 0.000 1.040 127 T CA 0.665 62.776 62.100 0.019 0.000 1.141 127 T CB -0.114 68.810 68.868 0.095 0.000 0.868 127 T HN -0.008 nan 8.240 nan 0.000 0.444 128 V N 1.341 121.173 119.914 -0.137 0.000 2.358 128 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 128 V C 2.717 178.707 176.094 -0.173 0.000 1.047 128 V CA 1.867 64.025 62.300 -0.236 0.000 1.035 128 V CB -0.744 30.972 31.823 -0.178 0.000 0.658 128 V HN 0.521 nan 8.190 nan 0.000 0.452 129 S N -0.328 115.307 115.700 -0.108 0.000 2.370 129 S HA -0.300 4.169 4.470 -0.001 0.000 0.226 129 S C 2.079 176.622 174.600 -0.096 0.000 1.033 129 S CA 2.229 60.372 58.200 -0.095 0.000 1.011 129 S CB -0.277 62.888 63.200 -0.060 0.000 0.852 129 S HN 0.725 nan 8.310 nan 0.000 0.457 130 E N 0.110 120.272 120.200 -0.063 0.000 2.077 130 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 130 E C 2.159 178.717 176.600 -0.069 0.000 0.989 130 E CA 1.402 57.778 56.400 -0.040 0.000 0.800 130 E CB -0.353 29.366 29.700 0.032 0.000 0.746 130 E HN 0.557 nan 8.360 nan 0.000 0.452 131 L N 0.920 122.091 121.223 -0.086 0.000 2.013 131 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 131 L C 2.076 178.853 176.870 -0.155 0.000 1.073 131 L CA 1.820 56.599 54.840 -0.101 0.000 0.753 131 L CB -0.433 41.488 42.059 -0.231 0.000 0.890 131 L HN 0.233 nan 8.230 nan 0.000 0.432 132 I N -0.678 119.760 120.570 -0.220 0.000 2.394 132 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 132 I C 2.462 178.444 176.117 -0.224 0.000 1.136 132 I CA 1.326 62.441 61.300 -0.309 0.000 1.425 132 I CB -0.323 37.407 38.000 -0.450 0.000 1.079 132 I HN 0.301 nan 8.210 nan 0.000 0.425 133 K N 0.208 120.509 120.400 -0.165 0.000 2.076 133 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 133 K C 2.069 178.590 176.600 -0.132 0.000 1.051 133 K CA 1.555 57.765 56.287 -0.129 0.000 0.949 133 K CB -0.053 32.387 32.500 -0.100 0.000 0.726 133 K HN 0.313 nan 8.250 nan 0.000 0.443 134 V N -2.301 117.515 119.914 -0.164 0.000 2.649 134 V HA 0.109 4.228 4.120 -0.001 0.000 0.248 134 V C 1.628 177.627 176.094 -0.158 0.000 1.054 134 V CA 1.551 63.721 62.300 -0.216 0.000 1.073 134 V CB 0.265 31.813 31.823 -0.458 0.000 0.699 134 V HN 0.187 nan 8.190 nan 0.000 0.463 135 A N -0.534 122.215 122.820 -0.119 0.000 1.975 135 A HA 0.747 5.067 4.320 -0.001 0.000 0.197 135 A C 1.357 178.904 177.584 -0.062 0.000 1.537 135 A CA 0.935 52.931 52.037 -0.068 0.000 0.972 135 A CB 0.424 19.409 19.000 -0.026 0.000 1.019 135 A HN 1.835 nan 8.150 nan 0.000 0.488 136 G N -1.498 107.242 108.800 -0.099 0.000 2.354 136 G HA2 0.228 4.187 3.960 -0.001 0.000 0.582 136 G HA3 0.228 4.187 3.960 -0.001 0.000 0.582 136 G C -1.101 173.713 174.900 -0.144 0.000 1.316 136 G CA -0.568 44.468 45.100 -0.107 0.000 0.995 136 G HN 0.588 nan 8.290 nan 0.000 0.573 137 H N 1.680 120.719 119.070 -0.051 0.000 2.964 137 H HA 0.355 4.911 4.556 -0.001 0.000 0.328 137 H C -1.588 173.708 175.328 -0.053 0.000 1.030 137 H CA 0.637 56.648 56.048 -0.061 0.000 1.445 137 H CB 0.700 30.429 29.762 -0.054 0.000 1.449 137 H HN 0.413 nan 8.280 nan 0.000 0.581 138 P HA 0.029 nan 4.420 nan 0.000 0.275 138 P C -0.464 176.829 177.300 -0.012 0.000 1.227 138 P CA -0.300 62.799 63.100 -0.002 0.000 0.781 138 P CB 1.001 32.678 31.700 -0.039 0.000 0.906 139 N N 1.175 119.872 118.700 -0.005 0.000 2.424 139 N HA 0.143 4.882 4.740 -0.001 0.000 0.178 139 N C 0.240 175.715 175.510 -0.059 0.000 1.060 139 N CA 0.506 53.548 53.050 -0.014 0.000 0.901 139 N CB 0.010 38.511 38.487 0.024 0.000 0.979 139 N HN 0.394 nan 8.380 nan 0.000 0.451 140 I N 0.658 121.179 120.570 -0.081 0.000 2.534 140 I HA 0.323 4.492 4.170 -0.001 0.000 0.288 140 I C -1.284 174.717 176.117 -0.193 0.000 1.077 140 I CA -0.923 60.304 61.300 -0.121 0.000 1.051 140 I CB 2.608 40.591 38.000 -0.028 0.000 1.234 140 I HN -0.315 nan 8.210 nan 0.000 0.425 141 V N 7.117 126.814 119.914 -0.361 0.000 2.443 141 V HA 0.486 4.605 4.120 -0.001 0.000 0.293 141 V C -0.264 175.725 176.094 -0.176 0.000 1.021 141 V CA -0.394 61.716 62.300 -0.316 0.000 0.848 141 V CB 2.019 33.387 31.823 -0.758 0.000 0.998 141 V HN 0.471 nan 8.190 nan 0.000 0.424 142 I N 4.471 124.990 120.570 -0.085 0.000 2.382 142 I HA 0.394 4.563 4.170 -0.001 0.000 0.285 142 I C -0.076 176.017 176.117 -0.039 0.000 1.007 142 I CA -0.397 60.866 61.300 -0.061 0.000 1.142 142 I CB 1.270 39.213 38.000 -0.095 0.000 1.289 142 I HN 0.521 nan 8.210 nan 0.000 0.453 143 N N 5.416 124.138 118.700 0.036 0.000 2.439 143 N HA 0.071 4.811 4.740 -0.001 0.000 0.243 143 N C 0.327 175.836 175.510 -0.001 0.000 1.088 143 N CA 0.194 53.272 53.050 0.045 0.000 0.940 143 N CB 1.022 39.581 38.487 0.121 0.000 1.180 143 N HN 0.646 nan 8.380 nan 0.000 0.505 144 N N 1.232 119.908 118.700 -0.040 0.000 2.211 144 N HA 0.061 4.800 4.740 -0.001 0.000 0.216 144 N C -0.129 175.349 175.510 -0.054 0.000 1.240 144 N CA -0.278 52.741 53.050 -0.052 0.000 0.895 144 N CB 0.425 38.868 38.487 -0.073 0.000 1.102 144 N HN 0.386 nan 8.380 nan 0.000 0.498 145 A N 0.685 123.473 122.820 -0.054 0.000 2.567 145 A HA 0.522 4.841 4.320 -0.001 0.000 0.240 145 A C 0.242 177.798 177.584 -0.046 0.000 1.053 145 A CA 0.647 52.655 52.037 -0.048 0.000 0.755 145 A CB -0.352 18.628 19.000 -0.033 0.000 0.978 145 A HN 0.507 nan 8.150 nan 0.000 0.507 146 A N 1.683 124.469 122.820 -0.056 0.000 2.599 146 A HA 0.902 5.221 4.320 -0.001 0.000 0.290 146 A C -0.124 177.402 177.584 -0.096 0.000 1.101 146 A CA -0.050 51.945 52.037 -0.071 0.000 0.674 146 A CB 1.101 20.061 19.000 -0.066 0.000 1.277 146 A HN 2.205 nan 8.150 nan 0.000 0.419 147 G N -0.156 108.562 108.800 -0.136 0.000 2.660 147 G HA2 0.602 4.561 3.960 -0.001 0.000 0.294 147 G HA3 0.602 4.561 3.960 -0.001 0.000 0.294 147 G C -1.705 173.033 174.900 -0.270 0.000 1.369 147 G CA -0.544 44.426 45.100 -0.218 0.000 0.912 147 G HN 0.937 nan 8.290 nan 0.000 0.479 148 N N -1.037 117.432 118.700 -0.385 0.000 2.504 148 N HA 0.563 5.302 4.740 -0.001 0.000 0.268 148 N C -1.941 173.286 175.510 -0.471 0.000 1.184 148 N CA -0.691 52.158 53.050 -0.335 0.000 0.875 148 N CB 1.634 40.057 38.487 -0.105 0.000 1.630 148 N HN 0.302 nan 8.380 nan 0.000 0.486 149 F N 1.619 121.555 119.950 -0.024 0.000 2.508 149 F HA 0.600 5.127 4.527 -0.001 0.000 0.325 149 F C 0.293 176.087 175.800 -0.011 0.000 1.090 149 F CA -0.881 57.110 58.000 -0.014 0.000 0.945 149 F CB 1.711 40.704 39.000 -0.012 0.000 1.156 149 F HN 0.196 nan 8.300 nan 0.000 0.463 150 I N 2.644 123.326 120.570 0.186 0.000 2.307 150 I HA 0.455 4.625 4.170 -0.001 0.000 0.289 150 I C -0.276 175.912 176.117 0.117 0.000 1.021 150 I CA -0.135 61.233 61.300 0.113 0.000 1.224 150 I CB 1.316 39.338 38.000 0.037 0.000 1.376 150 I HN 0.536 nan 8.210 nan 0.000 0.470 151 S N 7.316 123.114 115.700 0.164 0.000 2.558 151 S HA 0.469 4.939 4.470 -0.001 0.000 0.277 151 S C -2.925 171.840 174.600 0.275 0.000 1.143 151 S CA -1.032 57.258 58.200 0.149 0.000 0.865 151 S CB 1.903 65.148 63.200 0.076 0.000 1.102 151 S HN 0.160 nan 8.310 nan 0.000 0.454 152 P HA 0.149 nan 4.420 nan 0.000 0.264 152 P C 0.681 178.057 177.300 0.128 0.000 1.183 152 P CA 0.130 63.403 63.100 0.288 0.000 0.763 152 P CB 0.333 32.161 31.700 0.213 0.000 0.807 153 T N 1.797 116.389 114.554 0.063 0.000 2.788 153 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 153 T C 1.234 175.973 174.700 0.064 0.000 1.044 153 T CA 1.502 63.648 62.100 0.076 0.000 1.139 153 T CB -0.480 68.424 68.868 0.060 0.000 0.867 153 T HN 0.520 nan 8.240 nan 0.000 0.454 154 E N 1.325 121.547 120.200 0.037 0.000 2.219 154 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 154 E C 2.030 178.641 176.600 0.018 0.000 0.998 154 E CA 0.871 57.284 56.400 0.022 0.000 0.818 154 E CB -0.199 29.512 29.700 0.019 0.000 0.741 154 E HN 0.428 nan 8.360 nan 0.000 0.477 155 R N 0.278 120.792 120.500 0.023 0.000 2.317 155 R HA 0.195 4.534 4.340 -0.001 0.000 0.208 155 R C 0.090 176.375 176.300 -0.024 0.000 0.914 155 R CA 0.030 56.129 56.100 -0.002 0.000 1.060 155 R CB 0.045 30.342 30.300 -0.004 0.000 1.015 155 R HN 0.200 nan 8.270 nan 0.000 0.498 156 L N 2.412 123.637 121.223 0.003 0.000 2.305 156 L HA 0.151 4.490 4.340 -0.001 0.000 0.281 156 L C 0.805 177.685 176.870 0.017 0.000 1.085 156 L CA -0.451 54.388 54.840 -0.002 0.000 0.813 156 L CB 1.278 43.398 42.059 0.102 0.000 1.157 156 L HN 0.048 nan 8.230 nan 0.000 0.436 157 S N 2.411 118.106 115.700 -0.009 0.000 2.603 157 S HA 0.271 4.741 4.470 -0.001 0.000 0.268 157 S C -1.809 172.834 174.600 0.071 0.000 1.317 157 S CA -1.133 57.076 58.200 0.014 0.000 1.012 157 S CB 1.020 64.218 63.200 -0.004 0.000 0.926 157 S HN 0.411 nan 8.310 nan 0.000 0.539 158 P HA -0.142 nan 4.420 nan 0.000 0.216 158 P C 1.136 178.523 177.300 0.144 0.000 1.154 158 P CA 1.281 64.423 63.100 0.071 0.000 0.865 158 P CB -0.077 31.635 31.700 0.019 0.000 0.789 159 N N -0.927 117.837 118.700 0.106 0.000 2.166 159 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 159 N C 1.689 177.298 175.510 0.166 0.000 1.019 159 N CA 1.512 54.634 53.050 0.120 0.000 0.856 159 N CB -0.845 37.689 38.487 0.079 0.000 0.993 159 N HN 0.061 nan 8.380 nan 0.000 0.426 160 A N 0.798 123.701 122.820 0.140 0.000 1.898 160 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 160 A C 2.101 179.882 177.584 0.330 0.000 1.181 160 A CA 1.002 53.134 52.037 0.160 0.000 0.620 160 A CB -0.981 17.927 19.000 -0.152 0.000 0.819 160 A HN 0.545 nan 8.150 nan 0.000 0.442 161 W N 1.271 122.639 121.300 0.115 0.000 2.354 161 W HA -0.200 4.458 4.660 -0.003 0.000 0.315 161 W C 2.005 178.590 176.519 0.109 0.000 1.206 161 W CA 2.277 59.693 57.345 0.118 0.000 1.290 161 W CB -0.474 29.021 29.460 0.059 0.000 1.152 161 W HN 0.367 nan 8.180 nan 0.000 0.489 162 K N 0.177 120.854 120.400 0.461 0.000 2.103 162 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 162 K C 2.058 178.758 176.600 0.168 0.000 1.048 162 K CA 2.530 59.006 56.287 0.316 0.000 0.930 162 K CB -0.532 32.109 32.500 0.235 0.000 0.716 162 K HN -0.064 nan 8.250 nan 0.000 0.444 163 T N 1.607 116.261 114.554 0.166 0.000 2.684 163 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 163 T C 1.635 176.351 174.700 0.027 0.000 1.036 163 T CA 1.543 63.714 62.100 0.117 0.000 1.148 163 T CB -0.154 68.825 68.868 0.184 0.000 0.863 163 T HN 0.119 nan 8.240 nan 0.000 0.436 164 I N 1.524 122.081 120.570 -0.021 0.000 2.179 164 I HA -0.122 4.047 4.170 -0.001 0.000 0.242 164 I C 2.659 178.697 176.117 -0.130 0.000 1.088 164 I CA 1.476 62.691 61.300 -0.142 0.000 1.357 164 I CB -1.961 35.902 38.000 -0.227 0.000 1.051 164 I HN 0.256 nan 8.210 nan 0.000 0.409 165 T N 0.972 115.454 114.554 -0.121 0.000 2.684 165 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 165 T C 1.562 176.240 174.700 -0.038 0.000 1.036 165 T CA 1.701 63.765 62.100 -0.060 0.000 1.148 165 T CB -0.247 68.658 68.868 0.060 0.000 0.863 165 T HN 0.272 nan 8.240 nan 0.000 0.436 166 D N 0.833 121.233 120.400 -0.000 0.000 2.104 166 D HA -0.029 4.610 4.640 -0.001 0.000 0.194 166 D C 2.102 178.384 176.300 -0.030 0.000 0.994 166 D CA 0.891 54.892 54.000 0.001 0.000 0.830 166 D CB -0.370 40.468 40.800 0.064 0.000 0.959 166 D HN 0.368 nan 8.370 nan 0.000 0.452 167 I N 0.164 120.718 120.570 -0.027 0.000 2.163 167 I HA -0.206 3.964 4.170 -0.001 0.000 0.240 167 I C 2.406 178.491 176.117 -0.053 0.000 1.081 167 I CA 0.663 61.945 61.300 -0.030 0.000 1.353 167 I CB -0.122 37.850 38.000 -0.047 0.000 1.054 167 I HN -0.105 nan 8.210 nan 0.000 0.407 168 V N 0.281 120.151 119.914 -0.074 0.000 2.273 168 V HA -0.191 3.928 4.120 -0.001 0.000 0.242 168 V C 2.137 178.182 176.094 -0.081 0.000 1.035 168 V CA 1.414 63.670 62.300 -0.074 0.000 1.013 168 V CB -0.397 31.376 31.823 -0.083 0.000 0.652 168 V HN 0.297 nan 8.190 nan 0.000 0.452 169 L N 0.502 121.665 121.223 -0.099 0.000 2.071 169 L HA 0.056 4.395 4.340 -0.001 0.000 0.201 169 L C 2.130 178.876 176.870 -0.207 0.000 1.076 169 L CA 1.848 56.618 54.840 -0.116 0.000 0.755 169 L CB -1.073 40.934 42.059 -0.088 0.000 0.915 169 L HN 0.244 nan 8.230 nan 0.000 0.445 170 N N 0.229 118.754 118.700 -0.291 0.000 2.188 170 N HA -0.087 4.653 4.740 -0.001 0.000 0.184 170 N C 1.772 176.786 175.510 -0.826 0.000 1.018 170 N CA 1.314 53.964 53.050 -0.668 0.000 0.858 170 N CB -0.785 37.322 38.487 -0.633 0.000 0.989 170 N HN 0.524 nan 8.380 nan 0.000 0.426 171 G N 0.063 108.663 108.800 -0.333 0.000 2.418 171 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 171 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 171 G C 1.646 176.536 174.900 -0.016 0.000 1.158 171 G CA 1.376 46.428 45.100 -0.081 0.000 0.771 171 G HN 0.259 nan 8.290 nan 0.000 0.545 172 T N 1.358 115.884 114.554 -0.047 0.000 2.777 172 T HA 0.069 4.418 4.350 -0.001 0.000 0.266 172 T C 2.829 177.559 174.700 0.051 0.000 1.040 172 T CA 1.477 63.599 62.100 0.036 0.000 1.141 172 T CB -0.342 68.538 68.868 0.020 0.000 0.868 172 T HN 0.364 nan 8.240 nan 0.000 0.444 173 A N 0.834 123.607 122.820 -0.078 0.000 1.877 173 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 173 A C 2.046 179.706 177.584 0.125 0.000 1.186 173 A CA 1.393 53.401 52.037 -0.048 0.000 0.620 173 A CB -1.090 17.805 19.000 -0.176 0.000 0.822 173 A HN 0.588 nan 8.150 nan 0.000 0.443 174 F N -0.306 119.701 119.950 0.096 0.000 2.102 174 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 174 F C 2.472 178.354 175.800 0.137 0.000 1.105 174 F CA 0.944 59.005 58.000 0.102 0.000 1.239 174 F CB -0.394 38.657 39.000 0.085 0.000 0.991 174 F HN 0.043 nan 8.300 nan 0.000 0.474 175 V N -0.167 119.958 119.914 0.352 0.000 2.343 175 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 175 V C 2.202 178.508 176.094 0.353 0.000 1.051 175 V CA 2.403 64.896 62.300 0.321 0.000 1.036 175 V CB -0.941 31.089 31.823 0.346 0.000 0.654 175 V HN 0.403 nan 8.190 nan 0.000 0.451 176 T N -0.053 114.728 114.554 0.377 0.000 2.737 176 T HA -0.085 4.265 4.350 -0.001 0.000 0.265 176 T C 1.940 176.911 174.700 0.451 0.000 1.038 176 T CA 1.208 63.594 62.100 0.477 0.000 1.144 176 T CB -0.249 68.828 68.868 0.348 0.000 0.866 176 T HN 0.228 nan 8.240 nan 0.000 0.434 177 L N 0.741 122.177 121.223 0.355 0.000 2.012 177 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 177 L C 2.773 179.809 176.870 0.276 0.000 1.073 177 L CA 1.883 56.937 54.840 0.357 0.000 0.748 177 L CB -0.375 41.855 42.059 0.285 0.000 0.891 177 L HN 0.284 nan 8.230 nan 0.000 0.431 178 E N 0.418 120.750 120.200 0.221 0.000 2.047 178 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 178 E C 2.052 178.714 176.600 0.103 0.000 0.987 178 E CA 1.312 57.788 56.400 0.128 0.000 0.799 178 E CB -0.209 29.546 29.700 0.090 0.000 0.752 178 E HN 0.456 nan 8.360 nan 0.000 0.449 179 I N 0.140 120.802 120.570 0.153 0.000 2.226 179 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 179 I C 2.372 178.582 176.117 0.155 0.000 1.100 179 I CA 1.230 62.616 61.300 0.144 0.000 1.374 179 I CB -0.742 37.377 38.000 0.197 0.000 1.057 179 I HN 0.277 nan 8.210 nan 0.000 0.413 180 G N 1.016 109.943 108.800 0.213 0.000 2.446 180 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 180 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 180 G C 1.736 176.427 174.900 -0.347 0.000 1.168 180 G CA 0.744 45.767 45.100 -0.127 0.000 0.771 180 G HN 0.321 nan 8.290 nan 0.000 0.551 181 K N -0.250 120.050 120.400 -0.167 0.000 2.063 181 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 181 K C 2.791 179.297 176.600 -0.156 0.000 1.048 181 K CA 1.345 57.529 56.287 -0.171 0.000 0.928 181 K CB -0.102 32.370 32.500 -0.046 0.000 0.713 181 K HN 0.198 nan 8.250 nan 0.000 0.442 182 Q N 0.634 120.392 119.800 -0.070 0.000 2.079 182 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 182 Q C 2.270 178.223 176.000 -0.079 0.000 0.974 182 Q CA 1.184 56.978 55.803 -0.014 0.000 0.840 182 Q CB -0.228 28.556 28.738 0.076 0.000 0.898 182 Q HN 0.365 nan 8.270 nan 0.000 0.430 183 L N 0.002 121.159 121.223 -0.110 0.000 2.046 183 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 183 L C 2.412 179.105 176.870 -0.295 0.000 1.077 183 L CA 0.858 55.585 54.840 -0.189 0.000 0.747 183 L CB -0.463 41.544 42.059 -0.087 0.000 0.896 183 L HN 0.157 nan 8.230 nan 0.000 0.432 184 I N 0.007 120.325 120.570 -0.420 0.000 2.163 184 I HA -0.346 3.823 4.170 -0.001 0.000 0.243 184 I C 2.719 178.635 176.117 -0.336 0.000 1.085 184 I CA 1.478 62.441 61.300 -0.561 0.000 1.347 184 I CB -0.305 37.163 38.000 -0.887 0.000 1.044 184 I HN 0.228 nan 8.210 nan 0.000 0.408 185 K N 1.249 121.497 120.400 -0.254 0.000 2.063 185 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 185 K C 1.952 178.460 176.600 -0.153 0.000 1.048 185 K CA 1.689 57.880 56.287 -0.161 0.000 0.928 185 K CB -0.116 32.321 32.500 -0.105 0.000 0.713 185 K HN 0.335 nan 8.250 nan 0.000 0.442 186 A N 0.486 123.174 122.820 -0.219 0.000 2.208 186 A HA -0.007 4.313 4.320 -0.001 0.000 0.209 186 A C 0.005 177.459 177.584 -0.216 0.000 1.161 186 A CA 0.439 52.315 52.037 -0.269 0.000 0.782 186 A CB -0.044 18.580 19.000 -0.626 0.000 0.816 186 A HN 0.522 nan 8.150 nan 0.000 0.477 187 Q N -1.131 118.559 119.800 -0.184 0.000 2.463 187 Q HA -0.195 4.145 4.340 -0.001 0.000 0.299 187 Q C -0.757 175.172 176.000 -0.117 0.000 1.353 187 Q CA 1.163 56.895 55.803 -0.118 0.000 0.828 187 Q CB -1.800 26.895 28.738 -0.070 0.000 1.157 187 Q HN 0.735 nan 8.270 nan 0.000 0.436 188 K N -0.514 119.788 120.400 -0.163 0.000 2.340 188 K HA 0.787 5.106 4.320 -0.001 0.000 0.244 188 K C 0.331 176.893 176.600 -0.062 0.000 0.973 188 K CA -0.121 56.093 56.287 -0.123 0.000 0.828 188 K CB 1.859 34.242 32.500 -0.196 0.000 1.226 188 K HN 0.181 nan 8.250 nan 0.000 0.437 189 G N -0.263 108.531 108.800 -0.010 0.000 3.013 189 G HA2 0.864 4.823 3.960 -0.001 0.000 0.278 189 G HA3 0.864 4.823 3.960 -0.001 0.000 0.278 189 G C -1.532 173.397 174.900 0.049 0.000 1.353 189 G CA -0.727 44.401 45.100 0.047 0.000 1.043 189 G HN 0.643 nan 8.290 nan 0.000 0.523 190 A N -1.845 121.029 122.820 0.090 0.000 2.597 190 A HA 0.803 5.122 4.320 -0.001 0.000 0.292 190 A C -0.740 176.868 177.584 0.041 0.000 1.057 190 A CA 0.078 52.129 52.037 0.024 0.000 0.674 190 A CB 0.808 19.767 19.000 -0.069 0.000 1.278 190 A HN 2.195 nan 8.150 nan 0.000 0.416 191 A N 0.693 123.479 122.820 -0.056 0.000 2.274 191 A HA 0.753 5.072 4.320 -0.001 0.000 0.309 191 A C -1.032 176.448 177.584 -0.173 0.000 1.226 191 A CA -0.150 51.856 52.037 -0.052 0.000 0.853 191 A CB -0.218 18.761 19.000 -0.036 0.000 1.146 191 A HN 0.822 nan 8.150 nan 0.000 0.518 192 F N 1.591 121.336 119.950 -0.341 0.000 2.450 192 F HA 0.644 5.172 4.527 0.001 0.000 0.332 192 F C -0.116 175.595 175.800 -0.147 0.000 1.093 192 F CA -0.701 57.103 58.000 -0.328 0.000 1.003 192 F CB 2.101 40.610 39.000 -0.818 0.000 1.151 192 F HN 0.453 nan 8.300 nan 0.000 0.474 193 L N 2.161 123.439 121.223 0.092 0.000 2.436 193 L HA 0.633 4.972 4.340 -0.001 0.000 0.268 193 L C -1.034 175.894 176.870 0.097 0.000 0.974 193 L CA -0.076 54.810 54.840 0.078 0.000 0.826 193 L CB 2.038 44.102 42.059 0.008 0.000 1.291 193 L HN 0.436 nan 8.230 nan 0.000 0.406 194 S N 5.403 121.164 115.700 0.102 0.000 2.482 194 S HA 0.698 5.168 4.470 -0.001 0.000 0.303 194 S C -0.640 173.975 174.600 0.025 0.000 1.091 194 S CA -0.532 57.712 58.200 0.073 0.000 1.057 194 S CB 1.272 64.528 63.200 0.093 0.000 1.031 194 S HN 0.448 nan 8.310 nan 0.000 0.485 195 I N 4.120 124.689 120.570 -0.002 0.000 2.304 195 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 195 I C 1.295 177.388 176.117 -0.040 0.000 1.018 195 I CA -0.200 61.086 61.300 -0.024 0.000 1.260 195 I CB 0.153 38.132 38.000 -0.035 0.000 1.390 195 I HN 0.780 nan 8.210 nan 0.000 0.475 196 T N 2.097 116.618 114.554 -0.055 0.000 2.090 196 T HA 0.486 4.836 4.350 -0.001 0.000 0.179 196 T C 0.447 175.047 174.700 -0.166 0.000 0.687 196 T CA -0.142 61.895 62.100 -0.104 0.000 1.523 196 T CB 1.373 70.183 68.868 -0.097 0.000 3.135 196 T HN 0.556 nan 8.240 nan 0.000 0.403 197 T N -0.692 113.725 114.554 -0.228 0.000 2.843 197 T HA 0.328 4.678 4.350 -0.001 0.000 0.337 197 T C 0.646 175.175 174.700 -0.286 0.000 1.754 197 T CA -0.151 61.748 62.100 -0.334 0.000 1.052 197 T CB 0.795 69.202 68.868 -0.768 0.000 1.588 197 T HN 0.764 nan 8.240 nan 0.000 0.493 198 I N 1.352 121.814 120.570 -0.180 0.000 2.454 198 I HA 0.023 4.192 4.170 -0.001 0.000 0.254 198 I C 1.665 177.766 176.117 -0.027 0.000 1.156 198 I CA 1.344 62.606 61.300 -0.064 0.000 1.433 198 I CB -0.583 37.421 38.000 0.008 0.000 1.082 198 I HN 0.728 nan 8.210 nan 0.000 0.432 199 Y N 0.746 121.056 120.300 0.017 0.000 2.490 199 Y HA 0.606 5.156 4.550 -0.001 0.000 0.281 199 Y C 2.279 178.183 175.900 0.007 0.000 1.174 199 Y CA -0.289 57.820 58.100 0.015 0.000 1.295 199 Y CB -1.018 37.456 38.460 0.022 0.000 1.062 199 Y HN 0.075 nan 8.280 nan 0.000 0.522 200 A N 0.920 123.662 122.820 -0.130 0.000 1.969 200 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 200 A C 2.216 179.805 177.584 0.010 0.000 1.169 200 A CA 1.757 53.761 52.037 -0.055 0.000 0.635 200 A CB -0.518 18.408 19.000 -0.124 0.000 0.810 200 A HN 0.580 nan 8.150 nan 0.000 0.445 201 E N -0.990 119.216 120.200 0.009 0.000 2.190 201 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 201 E C 1.964 178.587 176.600 0.039 0.000 0.978 201 E CA 1.231 57.642 56.400 0.019 0.000 0.839 201 E CB 0.133 29.838 29.700 0.010 0.000 0.787 201 E HN 0.765 nan 8.360 nan 0.000 0.473 202 T N -2.606 111.986 114.554 0.062 0.000 3.051 202 T HA 0.316 4.666 4.350 -0.001 0.000 0.255 202 T C 1.021 175.764 174.700 0.071 0.000 1.085 202 T CA 0.272 62.410 62.100 0.063 0.000 1.109 202 T CB 0.430 69.341 68.868 0.073 0.000 0.921 202 T HN 0.271 nan 8.240 nan 0.000 0.488 203 G N 0.442 109.304 108.800 0.105 0.000 2.860 203 G HA2 0.138 4.097 3.960 -0.001 0.000 0.553 203 G HA3 0.138 4.097 3.960 -0.001 0.000 0.553 203 G C -0.418 174.538 174.900 0.092 0.000 1.439 203 G CA -0.269 44.893 45.100 0.104 0.000 0.879 203 G HN 1.309 nan 8.290 nan 0.000 0.545 204 S N -0.961 114.748 115.700 0.015 0.000 2.583 204 S HA 0.678 5.147 4.470 -0.001 0.000 0.294 204 S C 0.435 174.957 174.600 -0.131 0.000 1.121 204 S CA 0.719 58.884 58.200 -0.060 0.000 0.910 204 S CB 0.720 63.841 63.200 -0.132 0.000 1.102 204 S HN 2.441 nan 8.310 nan 0.000 0.451 205 G N 2.010 110.709 108.800 -0.169 0.000 2.562 205 G HA2 0.396 4.355 3.960 -0.001 0.000 0.233 205 G HA3 0.396 4.355 3.960 -0.001 0.000 0.233 205 G C 0.280 174.992 174.900 -0.315 0.000 1.266 205 G CA 0.558 45.406 45.100 -0.419 0.000 0.852 205 G HN 1.314 nan 8.290 nan 0.000 0.581 206 F N -1.822 118.100 119.950 -0.047 0.000 2.590 206 F HA -0.287 4.239 4.527 -0.001 0.000 0.471 206 F C 1.439 177.189 175.800 -0.084 0.000 0.551 206 F CA 1.207 59.176 58.000 -0.052 0.000 1.228 206 F CB -1.575 37.396 39.000 -0.049 0.000 1.862 206 F HN 0.766 nan 8.300 nan 0.000 0.271 207 V N -3.494 116.384 119.914 -0.060 0.000 2.792 207 V HA 0.412 4.532 4.120 -0.001 0.000 0.360 207 V C 0.748 176.750 176.094 -0.152 0.000 1.306 207 V CA -0.079 62.132 62.300 -0.148 0.000 1.245 207 V CB -0.107 31.454 31.823 -0.438 0.000 1.382 207 V HN 0.073 nan 8.190 nan 0.000 0.636 208 V N 0.800 120.654 119.914 -0.101 0.000 2.295 208 V HA -0.052 4.067 4.120 -0.001 0.000 0.246 208 V C 0.302 176.208 176.094 -0.313 0.000 1.049 208 V CA 2.726 64.977 62.300 -0.081 0.000 1.024 208 V CB -1.328 30.550 31.823 0.092 0.000 0.648 208 V HN 0.537 nan 8.190 nan 0.000 0.447 209 P HA -0.169 nan 4.420 nan 0.000 0.215 209 P C 2.131 179.129 177.300 -0.503 0.000 1.153 209 P CA 2.230 64.610 63.100 -1.200 0.000 0.853 209 P CB -0.134 30.943 31.700 -1.039 0.000 0.788 210 S N -0.806 114.749 115.700 -0.241 0.000 2.368 210 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 210 S C 2.012 176.669 174.600 0.095 0.000 1.029 210 S CA 1.301 59.472 58.200 -0.047 0.000 0.988 210 S CB -1.094 62.147 63.200 0.069 0.000 0.838 210 S HN 0.073 nan 8.310 nan 0.000 0.462 211 A N 0.998 123.925 122.820 0.179 0.000 1.883 211 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 211 A C 2.433 180.073 177.584 0.094 0.000 1.186 211 A CA 2.269 54.463 52.037 0.263 0.000 0.624 211 A CB -1.226 17.905 19.000 0.218 0.000 0.822 211 A HN 0.610 nan 8.150 nan 0.000 0.444 212 S N 0.010 115.726 115.700 0.027 0.000 2.355 212 S HA -0.013 4.456 4.470 -0.001 0.000 0.222 212 S C 2.326 176.934 174.600 0.012 0.000 1.031 212 S CA 1.216 59.444 58.200 0.048 0.000 0.993 212 S CB -0.555 62.721 63.200 0.126 0.000 0.859 212 S HN 0.814 nan 8.310 nan 0.000 0.453 213 A N 2.108 124.901 122.820 -0.045 0.000 1.898 213 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 213 A C 2.068 179.625 177.584 -0.045 0.000 1.181 213 A CA 1.173 53.179 52.037 -0.053 0.000 0.620 213 A CB -0.338 18.602 19.000 -0.099 0.000 0.819 213 A HN 0.231 nan 8.150 nan 0.000 0.442 214 K N 0.002 120.376 120.400 -0.043 0.000 2.097 214 K HA -0.028 4.291 4.320 -0.001 0.000 0.206 214 K C 2.208 178.780 176.600 -0.046 0.000 1.049 214 K CA 1.249 57.501 56.287 -0.059 0.000 0.933 214 K CB -0.680 31.758 32.500 -0.103 0.000 0.717 214 K HN 0.459 nan 8.250 nan 0.000 0.442 215 A N 1.073 123.880 122.820 -0.022 0.000 1.898 215 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 215 A C 2.487 180.058 177.584 -0.023 0.000 1.181 215 A CA 1.904 53.932 52.037 -0.014 0.000 0.620 215 A CB -1.020 17.988 19.000 0.012 0.000 0.819 215 A HN 0.365 nan 8.150 nan 0.000 0.442 216 G N -0.472 108.315 108.800 -0.021 0.000 2.442 216 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.219 216 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.219 216 G C 1.501 176.368 174.900 -0.054 0.000 1.141 216 G CA 1.242 46.321 45.100 -0.035 0.000 0.763 216 G HN 0.310 nan 8.290 nan 0.000 0.554 217 V N 0.757 120.642 119.914 -0.049 0.000 2.343 217 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 217 V C 2.716 178.785 176.094 -0.042 0.000 1.051 217 V CA 2.231 64.505 62.300 -0.045 0.000 1.036 217 V CB -0.429 31.374 31.823 -0.033 0.000 0.654 217 V HN 0.497 nan 8.190 nan 0.000 0.451 218 E N 0.338 120.514 120.200 -0.039 0.000 2.072 218 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 218 E C 1.381 177.948 176.600 -0.056 0.000 0.985 218 E CA 0.834 57.213 56.400 -0.036 0.000 0.801 218 E CB -0.195 29.487 29.700 -0.030 0.000 0.750 218 E HN 0.640 nan 8.360 nan 0.000 0.452 222 K N 1.937 122.246 120.400 -0.151 0.000 2.097 222 K HA 0.080 4.400 4.320 -0.001 0.000 0.205 222 K C 1.835 178.315 176.600 -0.199 0.000 1.050 222 K CA 1.636 57.843 56.287 -0.133 0.000 0.938 222 K CB -0.171 32.273 32.500 -0.092 0.000 0.718 222 K HN 0.224 nan 8.250 nan 0.000 0.442 223 S N 1.480 117.023 115.700 -0.262 0.000 2.368 223 S HA -0.062 4.407 4.470 -0.001 0.000 0.225 223 S C 1.911 176.252 174.600 -0.432 0.000 1.030 223 S CA 1.036 59.055 58.200 -0.302 0.000 0.999 223 S CB -0.139 62.876 63.200 -0.308 0.000 0.844 223 S HN 0.201 nan 8.310 nan 0.000 0.459 224 L N 0.939 121.755 121.223 -0.679 0.000 2.270 224 L HA 0.074 4.413 4.340 -0.001 0.000 0.210 224 L C 2.730 179.246 176.870 -0.590 0.000 1.104 224 L CA 0.645 54.883 54.840 -1.003 0.000 0.804 224 L CB -0.701 40.253 42.059 -1.842 0.000 0.937 224 L HN 0.297 nan 8.230 nan 0.000 0.450 225 A N 0.694 123.305 122.820 -0.349 0.000 1.917 225 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 225 A C 2.521 180.096 177.584 -0.015 0.000 1.182 225 A CA 2.158 54.205 52.037 0.017 0.000 0.633 225 A CB -0.600 18.408 19.000 0.014 0.000 0.819 225 A HN 0.407 nan 8.150 nan 0.000 0.448 226 A N -1.047 121.712 122.820 -0.102 0.000 1.872 226 A HA -0.087 4.232 4.320 -0.001 0.000 0.214 226 A C 2.064 179.614 177.584 -0.057 0.000 1.187 226 A CA 1.563 53.554 52.037 -0.078 0.000 0.614 226 A CB -0.498 18.442 19.000 -0.100 0.000 0.826 226 A HN 0.606 nan 8.150 nan 0.000 0.442 227 E N -1.857 118.271 120.200 -0.120 0.000 2.106 227 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 227 E C 0.983 177.710 176.600 0.212 0.000 0.984 227 E CA 1.012 57.377 56.400 -0.059 0.000 0.806 227 E CB -0.043 29.500 29.700 -0.261 0.000 0.750 227 E HN 0.780 nan 8.360 nan 0.000 0.458 228 W N -0.420 120.873 121.300 -0.012 0.000 3.008 228 W HA 0.366 5.025 4.660 -0.002 0.000 0.355 228 W C 1.665 178.258 176.519 0.124 0.000 1.095 228 W CA -0.021 57.400 57.345 0.126 0.000 1.738 228 W CB -0.244 29.364 29.460 0.246 0.000 1.091 228 W HN 0.087 nan 8.180 nan 0.000 0.574 229 G N 1.896 110.846 108.800 0.248 0.000 2.469 229 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.219 229 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.219 229 G C 1.617 176.565 174.900 0.079 0.000 1.150 229 G CA 1.544 46.734 45.100 0.151 0.000 0.763 229 G HN 0.401 nan 8.290 nan 0.000 0.561 230 K N -0.613 119.770 120.400 -0.028 0.000 2.360 230 K HA -0.096 4.224 4.320 -0.001 0.000 0.201 230 K C 1.460 177.956 176.600 -0.172 0.000 1.046 230 K CA 1.241 57.436 56.287 -0.152 0.000 0.940 230 K CB -0.398 31.926 32.500 -0.293 0.000 0.748 230 K HN 0.513 nan 8.250 nan 0.000 0.465 231 Y N 1.142 121.469 120.300 0.043 0.000 2.485 231 Y HA 0.205 4.757 4.550 0.004 0.000 0.260 231 Y C 1.072 176.974 175.900 0.003 0.000 1.173 231 Y CA -0.280 57.805 58.100 -0.026 0.000 1.252 231 Y CB 0.949 39.319 38.460 -0.150 0.000 1.123 231 Y HN 0.382 nan 8.280 nan 0.000 0.524 235 F N 1.107 121.108 119.950 0.083 0.000 2.562 235 F HA 0.546 5.072 4.527 -0.001 0.000 0.319 235 F C -0.330 175.494 175.800 0.040 0.000 1.154 235 F CA -0.542 57.509 58.000 0.085 0.000 0.931 235 F CB 2.256 41.252 39.000 -0.005 0.000 1.198 235 F HN 0.444 nan 8.300 nan 0.000 0.444 236 N N 1.378 120.187 118.700 0.183 0.000 2.509 236 N HA 0.762 5.501 4.740 -0.001 0.000 0.280 236 N C -1.647 173.921 175.510 0.096 0.000 1.306 236 N CA -0.642 52.471 53.050 0.105 0.000 0.782 236 N CB 2.837 41.355 38.487 0.050 0.000 1.493 236 N HN 0.217 nan 8.380 nan 0.000 0.498 237 V N 1.136 121.087 119.914 0.062 0.000 2.789 237 V HA 0.538 4.657 4.120 -0.001 0.000 0.311 237 V C -0.470 175.643 176.094 0.033 0.000 1.073 237 V CA -0.665 61.661 62.300 0.045 0.000 0.921 237 V CB 2.274 34.116 31.823 0.032 0.000 1.009 237 V HN 0.497 nan 8.190 nan 0.000 0.426 238 I N 3.147 123.729 120.570 0.019 0.000 2.404 238 I HA 0.439 4.608 4.170 -0.001 0.000 0.293 238 I C -0.212 175.915 176.117 0.017 0.000 0.992 238 I CA -0.420 60.894 61.300 0.023 0.000 1.149 238 I CB 1.897 39.893 38.000 -0.007 0.000 1.315 238 I HN 0.573 nan 8.210 nan 0.000 0.446 239 Q N 7.438 127.259 119.800 0.036 0.000 2.509 239 Q HA 0.337 4.677 4.340 -0.001 0.000 0.236 239 Q C -2.441 173.594 176.000 0.059 0.000 1.073 239 Q CA -1.856 53.953 55.803 0.010 0.000 0.867 239 Q CB 1.133 29.868 28.738 -0.005 0.000 1.181 239 Q HN 0.268 nan 8.270 nan 0.000 0.526 240 P HA 0.117 nan 4.420 nan 0.000 0.278 240 P C 0.044 177.383 177.300 0.065 0.000 1.238 240 P CA -0.068 63.123 63.100 0.151 0.000 0.794 240 P CB 1.175 32.967 31.700 0.152 0.000 0.955 241 G N 2.450 111.277 108.800 0.045 0.000 2.574 241 G HA2 0.457 4.416 3.960 -0.001 0.000 0.248 241 G HA3 0.457 4.416 3.960 -0.001 0.000 0.248 241 G C -2.457 172.459 174.900 0.026 0.000 1.422 241 G CA -1.377 43.728 45.100 0.008 0.000 1.051 241 G HN 0.318 nan 8.290 nan 0.000 0.560 242 P HA 0.341 nan 4.420 nan 0.000 0.276 242 P C -0.697 176.614 177.300 0.019 0.000 1.253 242 P CA 0.175 63.291 63.100 0.026 0.000 0.766 242 P CB 0.759 32.466 31.700 0.010 0.000 0.845 243 I N 2.997 123.597 120.570 0.051 0.000 2.441 243 I HA 0.233 4.402 4.170 -0.001 0.000 0.295 243 I C 0.854 177.002 176.117 0.051 0.000 0.994 243 I CA -1.149 60.190 61.300 0.066 0.000 1.144 243 I CB 1.593 39.660 38.000 0.112 0.000 1.314 243 I HN 0.044 nan 8.210 nan 0.000 0.445 244 K N 5.617 126.043 120.400 0.044 0.000 2.255 244 K HA 0.060 4.380 4.320 -0.001 0.000 0.269 244 K C 0.053 176.675 176.600 0.036 0.000 1.158 244 K CA 0.452 56.761 56.287 0.037 0.000 1.155 244 K CB -0.393 32.126 32.500 0.032 0.000 0.889 244 K HN 0.861 nan 8.250 nan 0.000 0.440 253 D N 1.746 122.123 120.400 -0.039 0.000 2.456 253 D HA 0.361 5.000 4.640 -0.001 0.000 0.287 253 D C -1.162 175.151 176.300 0.022 0.000 1.186 253 D CA -1.278 52.727 54.000 0.009 0.000 0.916 253 D CB 1.109 41.972 40.800 0.104 0.000 1.029 253 D HN 0.153 nan 8.370 nan 0.000 0.498 254 P HA -0.078 nan 4.420 nan 0.000 0.219 254 P C 1.168 178.478 177.300 0.016 0.000 1.150 254 P CA 0.937 64.040 63.100 0.006 0.000 0.814 254 P CB 0.095 31.792 31.700 -0.004 0.000 0.787 255 T N -5.113 109.455 114.554 0.023 0.000 3.054 255 T HA 0.318 4.667 4.350 -0.001 0.000 0.259 255 T C 1.589 176.310 174.700 0.034 0.000 1.092 255 T CA 0.836 62.951 62.100 0.026 0.000 1.121 255 T CB -0.670 68.213 68.868 0.025 0.000 0.912 255 T HN 0.249 nan 8.240 nan 0.000 0.489 256 G N 1.082 109.912 108.800 0.050 0.000 2.157 256 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.248 256 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.248 256 G C 0.994 175.931 174.900 0.062 0.000 0.979 256 G CA 0.959 46.092 45.100 0.055 0.000 0.650 256 G HN 0.920 nan 8.290 nan 0.000 0.529 257 T N -2.666 111.934 114.554 0.077 0.000 3.014 257 T HA 0.223 4.572 4.350 -0.001 0.000 0.263 257 T C 1.909 176.669 174.700 0.099 0.000 1.078 257 T CA 1.326 63.468 62.100 0.070 0.000 1.135 257 T CB -0.118 68.786 68.868 0.061 0.000 0.895 257 T HN 0.466 nan 8.240 nan 0.000 0.480 258 F N 2.311 122.256 119.950 -0.008 0.000 2.146 258 F HA 0.115 4.641 4.527 -0.001 0.000 0.298 258 F C 2.440 178.236 175.800 -0.006 0.000 1.096 258 F CA 1.388 59.382 58.000 -0.010 0.000 1.275 258 F CB -0.256 38.735 39.000 -0.015 0.000 1.008 258 F HN 0.191 nan 8.300 nan 0.000 0.480 259 E N 0.195 120.431 120.200 0.059 0.000 2.085 259 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 259 E C 2.325 178.875 176.600 -0.082 0.000 0.994 259 E CA 1.196 57.580 56.400 -0.026 0.000 0.801 259 E CB -0.209 29.513 29.700 0.037 0.000 0.743 259 E HN 0.196 nan 8.360 nan 0.000 0.453 260 K N 0.798 121.170 120.400 -0.046 0.000 2.147 260 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 260 K C 0.645 177.194 176.600 -0.085 0.000 1.049 260 K CA 0.759 57.019 56.287 -0.046 0.000 0.936 260 K CB 0.007 32.497 32.500 -0.015 0.000 0.722 260 K HN 0.070 nan 8.250 nan 0.000 0.446 264 G N 1.212 109.975 108.800 -0.062 0.000 2.498 264 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.219 264 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.219 264 G C 1.342 176.218 174.900 -0.039 0.000 1.119 264 G CA 0.499 45.575 45.100 -0.041 0.000 0.766 264 G HN 0.227 nan 8.290 nan 0.000 0.552 265 R N -0.532 119.932 120.500 -0.060 0.000 2.359 265 R HA 0.323 4.663 4.340 -0.001 0.000 0.231 265 R C -0.229 176.040 176.300 -0.051 0.000 0.913 265 R CA -0.088 55.982 56.100 -0.051 0.000 1.075 265 R CB 0.304 30.566 30.300 -0.063 0.000 1.087 265 R HN 0.303 nan 8.270 nan 0.000 0.515 266 I N 0.972 121.508 120.570 -0.057 0.000 2.420 266 I HA 0.233 4.402 4.170 -0.001 0.000 0.282 266 I C -1.872 174.203 176.117 -0.070 0.000 1.019 266 I CA -2.496 58.758 61.300 -0.076 0.000 1.130 266 I CB 2.101 40.045 38.000 -0.093 0.000 1.262 266 I HN -0.276 nan 8.210 nan 0.000 0.454 267 P HA -0.170 nan 4.420 nan 0.000 0.217 267 P C 1.347 178.578 177.300 -0.114 0.000 1.151 267 P CA 1.531 64.589 63.100 -0.070 0.000 0.849 267 P CB 0.183 31.824 31.700 -0.098 0.000 0.787 268 C N -2.654 116.467 119.300 -0.300 0.000 2.472 268 C HA 0.275 4.734 4.460 -0.001 0.000 0.278 268 C C 1.884 176.865 174.990 -0.015 0.000 1.447 268 C CA 0.923 59.651 59.018 -0.484 0.000 1.773 268 C CB -1.825 25.520 27.740 -0.658 0.000 1.793 268 C HN 0.478 nan 8.230 nan 0.000 0.544 269 G N 1.416 110.212 108.800 -0.007 0.000 2.147 269 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 269 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 269 G C -0.006 174.911 174.900 0.028 0.000 1.005 269 G CA 0.579 45.707 45.100 0.047 0.000 0.713 269 G HN 0.799 nan 8.290 nan 0.000 0.515 270 R N -1.828 118.664 120.500 -0.013 0.000 2.728 270 R HA 0.759 5.098 4.340 -0.001 0.000 0.274 270 R C -0.424 175.845 176.300 -0.053 0.000 1.030 270 R CA -1.335 54.755 56.100 -0.016 0.000 0.876 270 R CB 0.726 31.032 30.300 0.011 0.000 1.259 270 R HN 0.148 nan 8.270 nan 0.000 0.468 271 L N 0.664 121.864 121.223 -0.039 0.000 2.456 271 L HA 0.535 4.874 4.340 -0.001 0.000 0.257 271 L C 1.031 177.868 176.870 -0.055 0.000 1.162 271 L CA -0.481 54.330 54.840 -0.049 0.000 0.808 271 L CB 0.875 42.924 42.059 -0.016 0.000 1.136 271 L HN 0.898 nan 8.230 nan 0.000 0.466 272 G N -0.239 108.517 108.800 -0.073 0.000 2.562 272 G HA2 0.480 4.439 3.960 -0.001 0.000 0.275 272 G HA3 0.480 4.439 3.960 -0.001 0.000 0.275 272 G C -0.266 174.681 174.900 0.079 0.000 1.196 272 G CA -0.224 44.846 45.100 -0.050 0.000 0.908 272 G HN 0.646 nan 8.290 nan 0.000 0.524 273 T N -2.412 112.235 114.554 0.155 0.000 2.940 273 T HA 0.381 4.731 4.350 -0.001 0.000 0.288 273 T C 1.261 176.056 174.700 0.160 0.000 1.033 273 T CA -0.579 61.599 62.100 0.131 0.000 1.033 273 T CB 1.647 70.571 68.868 0.094 0.000 1.079 273 T HN 0.157 nan 8.240 nan 0.000 0.496 274 V N 1.405 121.371 119.914 0.085 0.000 2.343 274 V HA -0.113 4.007 4.120 -0.001 0.000 0.247 274 V C 2.623 178.722 176.094 0.009 0.000 1.051 274 V CA 1.979 64.304 62.300 0.041 0.000 1.036 274 V CB -1.016 30.817 31.823 0.016 0.000 0.654 274 V HN 0.908 nan 8.190 nan 0.000 0.451 275 E N 0.058 120.272 120.200 0.024 0.000 2.110 275 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 275 E C 2.208 178.812 176.600 0.006 0.000 0.988 275 E CA 1.275 57.680 56.400 0.009 0.000 0.804 275 E CB -0.196 29.516 29.700 0.020 0.000 0.745 275 E HN 0.662 nan 8.360 nan 0.000 0.458 276 E N 0.108 120.345 120.200 0.063 0.000 2.047 276 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 276 E C 2.060 178.553 176.600 -0.178 0.000 0.987 276 E CA 0.722 57.178 56.400 0.092 0.000 0.799 276 E CB -0.119 29.799 29.700 0.364 0.000 0.752 276 E HN 0.119 nan 8.360 nan 0.000 0.449 277 L N 1.062 122.081 121.223 -0.340 0.000 2.042 277 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 277 L C 2.240 178.887 176.870 -0.372 0.000 1.076 277 L CA 2.068 56.472 54.840 -0.726 0.000 0.749 277 L CB -0.468 41.356 42.059 -0.392 0.000 0.893 277 L HN 0.050 nan 8.230 nan 0.000 0.432 278 A N -0.508 122.197 122.820 -0.192 0.000 1.902 278 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 278 A C 2.133 179.660 177.584 -0.096 0.000 1.181 278 A CA 1.903 53.864 52.037 -0.127 0.000 0.623 278 A CB -0.832 18.116 19.000 -0.087 0.000 0.818 278 A HN 0.618 nan 8.150 nan 0.000 0.443 279 N N -0.282 118.372 118.700 -0.077 0.000 2.120 279 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 279 N C 1.645 177.167 175.510 0.020 0.000 1.024 279 N CA 1.573 54.615 53.050 -0.014 0.000 0.852 279 N CB -0.521 37.964 38.487 -0.003 0.000 1.003 279 N HN 0.441 nan 8.380 nan 0.000 0.424 280 L N 1.110 122.293 121.223 -0.066 0.000 2.046 280 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 280 L C 2.092 178.994 176.870 0.053 0.000 1.077 280 L CA 1.704 56.546 54.840 0.003 0.000 0.747 280 L CB -0.955 41.008 42.059 -0.160 0.000 0.896 280 L HN 0.116 nan 8.230 nan 0.000 0.432 281 A N -0.312 122.476 122.820 -0.053 0.000 1.883 281 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 281 A C 2.466 180.060 177.584 0.016 0.000 1.186 281 A CA 2.055 54.068 52.037 -0.039 0.000 0.624 281 A CB -1.290 17.654 19.000 -0.093 0.000 0.822 281 A HN 0.600 nan 8.150 nan 0.000 0.444 282 A N -1.146 121.695 122.820 0.034 0.000 1.902 282 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 282 A C 2.034 179.814 177.584 0.327 0.000 1.181 282 A CA 1.657 53.762 52.037 0.113 0.000 0.623 282 A CB -0.740 18.293 19.000 0.056 0.000 0.818 282 A HN 0.750 nan 8.150 nan 0.000 0.443 283 F N 0.888 120.923 119.950 0.142 0.000 2.069 283 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 283 F C 1.845 177.737 175.800 0.154 0.000 1.113 283 F CA 1.919 60.008 58.000 0.149 0.000 1.214 283 F CB -0.576 38.468 39.000 0.074 0.000 0.978 283 F HN 0.139 nan 8.300 nan 0.000 0.474 284 L N -0.582 120.540 121.223 -0.168 0.000 2.187 284 L HA -0.265 4.074 4.340 -0.001 0.000 0.213 284 L C 2.114 178.907 176.870 -0.130 0.000 1.100 284 L CA 1.011 55.698 54.840 -0.254 0.000 0.765 284 L CB -0.854 41.160 42.059 -0.075 0.000 0.904 284 L HN 0.280 nan 8.230 nan 0.000 0.437 285 C N -0.703 118.599 119.300 0.003 0.000 2.673 285 C HA 0.136 4.595 4.460 -0.001 0.000 0.274 285 C C 1.611 176.703 174.990 0.171 0.000 1.276 285 C CA -0.453 58.609 59.018 0.074 0.000 1.701 285 C CB -1.365 26.425 27.740 0.084 0.000 1.836 285 C HN 0.509 nan 8.230 nan 0.000 0.596 286 S N 0.127 115.892 115.700 0.110 0.000 2.690 286 S HA 0.323 4.793 4.470 -0.001 0.000 0.291 286 S C 0.312 174.857 174.600 -0.092 0.000 1.138 286 S CA -0.277 57.931 58.200 0.013 0.000 1.013 286 S CB 0.923 64.220 63.200 0.162 0.000 1.053 286 S HN 0.240 nan 8.310 nan 0.000 0.539 287 D N 0.053 120.321 120.400 -0.220 0.000 2.350 287 D HA -0.009 4.631 4.640 -0.001 0.000 0.216 287 D C 0.967 177.136 176.300 -0.218 0.000 0.968 287 D CA 0.981 54.843 54.000 -0.231 0.000 0.894 287 D CB -0.366 40.255 40.800 -0.299 0.000 0.909 287 D HN 0.678 nan 8.370 nan 0.000 0.520 288 Y N 0.627 120.905 120.300 -0.037 0.000 2.497 288 Y HA 0.010 4.559 4.550 -0.002 0.000 0.292 288 Y C 1.986 177.893 175.900 0.012 0.000 1.137 288 Y CA 0.727 58.860 58.100 0.055 0.000 1.285 288 Y CB -0.039 38.550 38.460 0.215 0.000 0.991 288 Y HN -0.069 nan 8.280 nan 0.000 0.556 289 A N -0.826 121.969 122.820 -0.042 0.000 2.630 289 A HA 0.215 4.535 4.320 -0.001 0.000 0.290 289 A C 1.719 179.281 177.584 -0.037 0.000 1.267 289 A CA 0.334 52.265 52.037 -0.177 0.000 0.950 289 A CB -0.625 18.013 19.000 -0.603 0.000 1.144 289 A HN 0.283 nan 8.150 nan 0.000 0.527 290 S N -2.040 113.680 115.700 0.032 0.000 2.474 290 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 290 S C 1.122 175.829 174.600 0.178 0.000 0.997 290 S CA 0.810 59.050 58.200 0.067 0.000 0.949 290 S CB -0.429 62.798 63.200 0.044 0.000 0.766 290 S HN 0.711 nan 8.310 nan 0.000 0.517 291 W N 1.881 123.179 121.300 -0.003 0.000 3.220 291 W HA 0.519 5.179 4.660 -0.001 0.000 0.328 291 W C -0.432 176.100 176.519 0.022 0.000 1.205 291 W CA -1.382 55.974 57.345 0.017 0.000 1.773 291 W CB 0.096 29.573 29.460 0.028 0.000 1.086 291 W HN 0.094 nan 8.180 nan 0.000 0.622 292 I N 3.194 123.787 120.570 0.039 0.000 2.312 292 I HA 0.144 4.314 4.170 -0.001 0.000 0.291 292 I C -0.185 175.891 176.117 -0.068 0.000 1.031 292 I CA -0.166 61.109 61.300 -0.042 0.000 1.293 292 I CB 0.389 38.375 38.000 -0.023 0.000 1.403 292 I HN -0.153 nan 8.210 nan 0.000 0.484 293 N N 4.435 123.072 118.700 -0.105 0.000 2.537 293 N HA 0.383 5.122 4.740 -0.001 0.000 0.281 293 N C 0.013 175.492 175.510 -0.053 0.000 1.097 293 N CA 0.356 53.372 53.050 -0.057 0.000 0.964 293 N CB 1.845 40.281 38.487 -0.086 0.000 1.588 293 N HN 0.731 nan 8.380 nan 0.000 0.511 294 G N 1.170 109.978 108.800 0.014 0.000 2.143 294 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.249 294 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.249 294 G C 0.186 175.082 174.900 -0.007 0.000 0.981 294 G CA 0.287 45.386 45.100 -0.003 0.000 0.665 294 G HN 0.978 nan 8.290 nan 0.000 0.528 295 A N -0.759 122.064 122.820 0.005 0.000 2.293 295 A HA 0.835 5.154 4.320 -0.001 0.000 0.302 295 A C 0.030 177.631 177.584 0.027 0.000 1.119 295 A CA -0.056 51.988 52.037 0.012 0.000 0.823 295 A CB 1.736 20.748 19.000 0.021 0.000 1.097 295 A HN 1.195 nan 8.150 nan 0.000 0.491 296 V N 2.969 122.900 119.914 0.028 0.000 2.447 296 V HA 0.331 4.451 4.120 -0.001 0.000 0.292 296 V C -0.692 175.428 176.094 0.043 0.000 1.021 296 V CA -0.001 62.317 62.300 0.030 0.000 0.850 296 V CB 1.118 32.951 31.823 0.016 0.000 1.005 296 V HN 0.702 nan 8.190 nan 0.000 0.426 297 I N 4.872 125.476 120.570 0.057 0.000 2.355 297 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 297 I C 0.290 176.462 176.117 0.092 0.000 0.999 297 I CA -0.693 60.655 61.300 0.080 0.000 1.163 297 I CB 1.455 39.517 38.000 0.103 0.000 1.316 297 I HN 0.443 nan 8.210 nan 0.000 0.454 298 K N 5.764 126.214 120.400 0.083 0.000 2.368 298 K HA 0.201 4.520 4.320 -0.001 0.000 0.282 298 K C -0.852 175.843 176.600 0.159 0.000 1.035 298 K CA 0.013 56.352 56.287 0.087 0.000 0.973 298 K CB 0.987 33.511 32.500 0.040 0.000 0.957 298 K HN 0.402 nan 8.250 nan 0.000 0.474 299 F N 4.962 124.905 119.950 -0.011 0.000 2.552 299 F HA 0.158 4.684 4.527 -0.002 0.000 0.369 299 F C -0.480 175.306 175.800 -0.024 0.000 1.112 299 F CA -0.765 57.227 58.000 -0.013 0.000 1.129 299 F CB 0.472 39.471 39.000 -0.002 0.000 1.360 299 F HN 0.587 nan 8.300 nan 0.000 0.473 300 D N 1.958 122.177 120.400 -0.302 0.000 2.583 300 D HA 0.146 4.786 4.640 -0.001 0.000 0.282 300 D C 1.306 177.449 176.300 -0.262 0.000 1.485 300 D CA 0.399 54.260 54.000 -0.233 0.000 0.834 300 D CB -0.196 40.548 40.800 -0.092 0.000 1.258 300 D HN 0.733 nan 8.370 nan 0.000 0.470 301 G N 0.631 109.218 108.800 -0.355 0.000 2.180 301 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.263 301 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.263 301 G C 1.297 176.037 174.900 -0.267 0.000 0.989 301 G CA 0.981 45.882 45.100 -0.333 0.000 0.692 301 G HN 1.520 nan 8.290 nan 0.000 0.526 302 G N -0.833 107.851 108.800 -0.193 0.000 2.157 302 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 302 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 302 G C 0.791 175.637 174.900 -0.090 0.000 0.979 302 G CA 1.390 46.411 45.100 -0.133 0.000 0.650 302 G HN 1.260 nan 8.290 nan 0.000 0.529 303 E N 0.052 120.198 120.200 -0.091 0.000 2.058 303 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 303 E C 2.034 178.618 176.600 -0.027 0.000 0.997 303 E CA 1.756 58.122 56.400 -0.057 0.000 0.801 303 E CB -0.137 29.531 29.700 -0.054 0.000 0.746 303 E HN 0.429 nan 8.360 nan 0.000 0.450 304 E N 0.153 120.341 120.200 -0.019 0.000 2.077 304 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 304 E C 2.138 178.739 176.600 0.002 0.000 0.989 304 E CA 1.701 58.102 56.400 0.002 0.000 0.800 304 E CB -0.235 29.471 29.700 0.009 0.000 0.746 304 E HN 0.349 nan 8.360 nan 0.000 0.452 305 V N -0.696 119.214 119.914 -0.006 0.000 2.427 305 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 305 V C 2.393 178.490 176.094 0.005 0.000 1.051 305 V CA 1.642 63.943 62.300 0.001 0.000 1.048 305 V CB -0.857 30.965 31.823 -0.002 0.000 0.666 305 V HN 0.257 nan 8.190 nan 0.000 0.456 306 L N 1.316 122.536 121.223 -0.004 0.000 1.970 306 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 306 L C 2.513 179.388 176.870 0.009 0.000 1.071 306 L CA 2.822 57.664 54.840 0.003 0.000 0.751 306 L CB -0.451 41.603 42.059 -0.009 0.000 0.889 306 L HN 0.545 nan 8.230 nan 0.000 0.432 307 I N -2.797 117.775 120.570 0.004 0.000 2.394 307 I HA -0.137 4.033 4.170 -0.001 0.000 0.251 307 I C 2.338 178.461 176.117 0.009 0.000 1.136 307 I CA 1.418 62.722 61.300 0.007 0.000 1.425 307 I CB -0.790 37.216 38.000 0.011 0.000 1.079 307 I HN 0.395 nan 8.210 nan 0.000 0.425 308 S N 1.305 117.013 115.700 0.013 0.000 2.481 308 S HA 0.103 4.572 4.470 -0.001 0.000 0.231 308 S C 1.448 176.054 174.600 0.011 0.000 0.996 308 S CA 0.196 58.403 58.200 0.012 0.000 0.942 308 S CB -1.069 62.142 63.200 0.018 0.000 0.768 308 S HN 0.563 nan 8.310 nan 0.000 0.520 309 G N 1.182 109.994 108.800 0.019 0.000 2.351 309 G HA2 0.289 4.249 3.960 -0.001 0.000 0.287 309 G HA3 0.289 4.249 3.960 -0.001 0.000 0.287 309 G C 0.336 175.244 174.900 0.014 0.000 1.159 309 G CA -0.464 44.658 45.100 0.036 0.000 0.929 309 G HN 0.437 nan 8.290 nan 0.000 0.435 310 E N 1.839 122.026 120.200 -0.022 0.000 2.114 310 E HA -0.219 4.130 4.350 -0.001 0.000 0.199 310 E C 0.684 177.079 176.600 -0.342 0.000 1.008 310 E CA 1.315 57.591 56.400 -0.207 0.000 0.810 310 E CB -0.060 29.459 29.700 -0.302 0.000 0.739 310 E HN 0.599 nan 8.360 nan 0.000 0.456 311 F N 0.047 120.022 119.950 0.042 0.000 2.641 311 F HA 0.196 4.722 4.527 -0.002 0.000 0.302 311 F C 1.376 177.218 175.800 0.069 0.000 1.098 311 F CA -0.339 57.697 58.000 0.060 0.000 1.318 311 F CB 0.317 39.360 39.000 0.073 0.000 1.035 311 F HN -0.058 nan 8.300 nan 0.000 0.551 312 N N 0.730 119.521 118.700 0.152 0.000 2.381 312 N HA -0.143 4.596 4.740 -0.001 0.000 0.182 312 N C 1.572 177.143 175.510 0.103 0.000 1.025 312 N CA 1.278 54.400 53.050 0.120 0.000 0.888 312 N CB -0.334 38.196 38.487 0.072 0.000 0.965 312 N HN 0.404 nan 8.380 nan 0.000 0.438 313 D N 0.201 120.647 120.400 0.077 0.000 2.309 313 D HA -0.139 4.500 4.640 -0.001 0.000 0.212 313 D C 1.436 177.792 176.300 0.094 0.000 0.968 313 D CA 0.333 54.368 54.000 0.060 0.000 0.882 313 D CB -0.387 40.425 40.800 0.020 0.000 0.918 313 D HN 0.082 nan 8.370 nan 0.000 0.503 314 L N 1.022 122.344 121.223 0.166 0.000 2.633 314 L HA 0.004 4.343 4.340 -0.001 0.000 0.235 314 L C 2.368 179.385 176.870 0.246 0.000 1.163 314 L CA 0.637 55.605 54.840 0.214 0.000 0.859 314 L CB -0.947 41.336 42.059 0.373 0.000 0.973 314 L HN 0.232 nan 8.230 nan 0.000 0.451 315 R N -1.136 119.473 120.500 0.181 0.000 2.237 315 R HA -0.102 4.237 4.340 -0.001 0.000 0.219 315 R C 1.430 177.808 176.300 0.130 0.000 1.080 315 R CA 0.735 56.933 56.100 0.164 0.000 0.995 315 R CB -0.286 30.079 30.300 0.109 0.000 0.875 315 R HN 0.166 nan 8.270 nan 0.000 0.462 316 K N 1.072 121.523 120.400 0.085 0.000 2.228 316 K HA 0.087 4.407 4.320 -0.001 0.000 0.202 316 K C 0.611 177.220 176.600 0.015 0.000 1.051 316 K CA 0.312 56.624 56.287 0.041 0.000 0.960 316 K CB 0.028 32.534 32.500 0.011 0.000 0.743 316 K HN 0.037 nan 8.250 nan 0.000 0.458 317 V N 3.994 123.899 119.914 -0.014 0.000 2.540 317 V HA -0.060 4.060 4.120 -0.001 0.000 0.297 317 V C 1.018 177.086 176.094 -0.043 0.000 1.024 317 V CA 0.131 62.315 62.300 -0.193 0.000 1.105 317 V CB 0.113 31.543 31.823 -0.655 0.000 0.938 317 V HN 0.383 nan 8.190 nan 0.000 0.482 318 T N 2.315 116.826 114.554 -0.071 0.000 2.816 318 T HA 0.252 4.601 4.350 -0.001 0.000 0.282 318 T C 1.094 175.889 174.700 0.158 0.000 0.993 318 T CA -0.626 61.507 62.100 0.054 0.000 0.994 318 T CB 1.031 69.909 68.868 0.017 0.000 1.025 318 T HN 0.570 nan 8.240 nan 0.000 0.529 319 K N 0.419 120.934 120.400 0.191 0.000 2.063 319 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 319 K C 2.085 178.786 176.600 0.168 0.000 1.048 319 K CA 2.062 58.479 56.287 0.217 0.000 0.928 319 K CB -0.226 32.349 32.500 0.126 0.000 0.713 319 K HN 0.733 nan 8.250 nan 0.000 0.442 320 E N 0.337 120.590 120.200 0.087 0.000 2.106 320 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 320 E C 2.080 178.698 176.600 0.030 0.000 0.984 320 E CA 1.038 57.469 56.400 0.053 0.000 0.806 320 E CB -0.075 29.640 29.700 0.025 0.000 0.750 320 E HN 0.329 nan 8.360 nan 0.000 0.458 321 Q N -0.358 119.427 119.800 -0.025 0.000 2.084 321 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 321 Q C 1.852 177.791 176.000 -0.103 0.000 0.978 321 Q CA 1.344 57.075 55.803 -0.121 0.000 0.844 321 Q CB -0.279 28.306 28.738 -0.255 0.000 0.898 321 Q HN 0.424 nan 8.270 nan 0.000 0.426 322 W N 1.338 122.640 121.300 0.003 0.000 2.363 322 W HA -0.182 4.478 4.660 -0.001 0.000 0.296 322 W C 1.656 178.173 176.519 -0.002 0.000 1.212 322 W CA 0.422 57.767 57.345 -0.000 0.000 1.260 322 W CB -0.004 29.455 29.460 -0.001 0.000 1.131 322 W HN 0.166 nan 8.180 nan 0.000 0.530 323 D N -0.815 119.714 120.400 0.215 0.000 2.265 323 D HA -0.136 4.503 4.640 -0.001 0.000 0.208 323 D C 1.914 178.266 176.300 0.085 0.000 0.977 323 D CA 1.728 55.802 54.000 0.124 0.000 0.871 323 D CB -0.437 40.413 40.800 0.083 0.000 0.925 323 D HN 0.159 nan 8.370 nan 0.000 0.485 324 T N -0.136 114.458 114.554 0.067 0.000 2.983 324 T HA 0.133 4.482 4.350 -0.001 0.000 0.250 324 T C 2.249 176.975 174.700 0.044 0.000 1.037 324 T CA -0.009 62.113 62.100 0.036 0.000 1.142 324 T CB 0.161 69.032 68.868 0.004 0.000 0.876 324 T HN 0.114 nan 8.240 nan 0.000 0.455 325 I N 1.517 122.122 120.570 0.058 0.000 2.286 325 I HA -0.097 4.072 4.170 -0.001 0.000 0.248 325 I C 2.429 178.617 176.117 0.119 0.000 1.115 325 I CA 1.041 62.386 61.300 0.076 0.000 1.392 325 I CB -0.349 37.688 38.000 0.062 0.000 1.065 325 I HN 0.087 nan 8.210 nan 0.000 0.418 326 E N 0.699 120.990 120.200 0.153 0.000 2.358 326 E HA -0.060 4.289 4.350 -0.001 0.000 0.195 326 E C 0.874 177.511 176.600 0.062 0.000 1.010 326 E CA 0.570 57.034 56.400 0.107 0.000 0.856 326 E CB -0.151 29.612 29.700 0.104 0.000 0.795 326 E HN 0.433 nan 8.360 nan 0.000 0.504 327 E N 0.922 121.156 120.200 0.057 0.000 2.325 327 E HA 0.148 4.497 4.350 -0.001 0.000 0.295 327 E C -0.354 176.263 176.600 0.028 0.000 1.461 327 E CA -0.109 56.313 56.400 0.036 0.000 1.698 327 E CB -0.030 29.690 29.700 0.032 0.000 1.496 327 E HN -0.031 nan 8.360 nan 0.000 0.474 328 L N 0.000 121.240 121.223 0.028 0.000 2.949 328 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 328 L CA 0.000 54.853 54.840 0.022 0.000 0.813 328 L CB 0.000 42.072 42.059 0.022 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502