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 1z3v_1_A DATA FIRST_RESID 2 DATA SEQUENCE QAGTNTAENH PQLQSQQcTT SGGcKPLSTK VVLDSNWRWV HSTSGYTNcY DATA SEQUENCE TGNEWDTSLc PDGKTcAANc ALDGADYSGT YGITSTGTAL TLKFVTGSNV DATA SEQUENCE GSRVYLMADD THYQLLKLLN QEFTFDVDMS NLPcGLNGAL YLSAMDADGG DATA SEQUENCE MSKYPGNKAG AKYGTGYcDS QcPKDIKFIN GEANVGNWTE TGSNTGTGSY DATA SEQUENCE GTccSEMDIW EANNDAAAFT PHPcTTTGQT RcSGDDcARN TGLcDGDGcD DATA SEQUENCE FNSFRMGDKT FLGKGMTVDT SKPFTVVTQF LTNDNTSTGT LSEIRRIYIQ DATA SEQUENCE NGKVIQNSVA NIPGVDPVNS ITDNFcAQQK TAFGDTNWFA QKGGLKQMGE DATA SEQUENCE ALGNGMVLAL SIWDDHAANM LWLDSDYPTD KDPSAPGVAR GTcATTSGVP DATA SEQUENCE SDVESQVPNS QVVFSNIKFG DIGSTFSGTS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.727 176.000 -0.456 0.000 1.003 2 Q CA 0.000 55.606 55.803 -0.329 0.000 1.022 2 Q CB 0.000 28.581 28.738 -0.262 0.000 1.108 3 A N 0.543 123.120 122.820 -0.404 0.000 2.252 3 A HA 0.725 5.044 4.320 -0.002 0.000 0.309 3 A C 0.471 177.801 177.584 -0.424 0.000 1.285 3 A CA 0.374 52.069 52.037 -0.569 0.000 0.900 3 A CB 0.272 19.111 19.000 -0.268 0.000 1.157 3 A HN 0.573 nan 8.150 nan 0.000 0.536 4 G N 0.750 109.240 108.800 -0.517 0.000 2.507 4 G HA2 0.430 4.389 3.960 -0.002 0.000 0.271 4 G HA3 0.430 4.389 3.960 -0.002 0.000 0.271 4 G C 0.703 175.560 174.900 -0.073 0.000 1.189 4 G CA 0.425 45.354 45.100 -0.285 0.000 0.859 4 G HN 1.114 nan 8.290 nan 0.000 0.542 5 T N -2.169 112.371 114.554 -0.024 0.000 3.111 5 T HA 0.107 4.456 4.350 -0.002 0.000 0.284 5 T C 1.176 175.898 174.700 0.037 0.000 0.983 5 T CA -0.350 61.768 62.100 0.029 0.000 0.900 5 T CB 0.147 69.023 68.868 0.014 0.000 1.132 5 T HN 0.289 nan 8.240 nan 0.000 0.531 6 N N 1.921 120.616 118.700 -0.007 0.000 2.331 6 N HA 0.048 4.787 4.740 -0.002 0.000 0.180 6 N C 0.041 175.661 175.510 0.183 0.000 1.019 6 N CA 0.792 53.853 53.050 0.018 0.000 0.881 6 N CB 0.119 38.463 38.487 -0.239 0.000 0.972 6 N HN 0.429 nan 8.380 nan 0.000 0.435 7 T N 0.280 114.960 114.554 0.210 0.000 2.937 7 T HA 0.558 4.907 4.350 -0.002 0.000 0.297 7 T C -0.467 174.344 174.700 0.185 0.000 0.991 7 T CA -0.811 61.425 62.100 0.228 0.000 0.990 7 T CB 2.281 71.337 68.868 0.314 0.000 0.991 7 T HN 0.152 nan 8.240 nan 0.000 0.440 8 A N 2.513 125.415 122.820 0.137 0.000 2.498 8 A HA 0.429 4.748 4.320 -0.002 0.000 0.239 8 A C 0.348 177.985 177.584 0.088 0.000 1.068 8 A CA -0.097 51.997 52.037 0.095 0.000 0.766 8 A CB 0.038 19.076 19.000 0.063 0.000 1.003 8 A HN 0.749 nan 8.150 nan 0.000 0.497 9 E N 2.232 122.440 120.200 0.013 0.000 2.055 9 E HA 0.246 4.595 4.350 -0.002 0.000 0.274 9 E C -1.128 175.332 176.600 -0.234 0.000 0.949 9 E CA -0.278 56.074 56.400 -0.080 0.000 0.775 9 E CB 0.204 29.753 29.700 -0.252 0.000 1.097 9 E HN 0.531 nan 8.360 nan 0.000 0.404 10 N N 3.862 122.493 118.700 -0.116 0.000 2.511 10 N HA 0.163 4.902 4.740 -0.002 0.000 0.249 10 N C -1.131 174.243 175.510 -0.227 0.000 0.971 10 N CA -0.511 52.432 53.050 -0.178 0.000 0.938 10 N CB 0.760 39.213 38.487 -0.056 0.000 1.131 10 N HN 0.543 nan 8.380 nan 0.000 0.505 11 H N 1.475 120.464 119.070 -0.135 0.000 2.899 11 H HA 0.170 4.725 4.556 -0.002 0.000 0.303 11 H C -1.840 173.307 175.328 -0.302 0.000 1.042 11 H CA -1.301 54.587 56.048 -0.266 0.000 1.479 11 H CB 0.332 30.014 29.762 -0.133 0.000 1.493 11 H HN 0.270 nan 8.280 nan 0.000 0.534 12 P HA -0.066 nan 4.420 nan 0.000 0.266 12 P C -0.399 176.846 177.300 -0.092 0.000 1.195 12 P CA -0.077 62.892 63.100 -0.218 0.000 0.768 12 P CB 0.640 32.176 31.700 -0.274 0.000 0.838 13 Q N 1.790 121.562 119.800 -0.046 0.000 2.314 13 Q HA 0.345 4.683 4.340 -0.002 0.000 0.258 13 Q C -0.553 175.443 176.000 -0.006 0.000 0.954 13 Q CA -0.103 55.691 55.803 -0.014 0.000 0.890 13 Q CB 0.861 29.596 28.738 -0.005 0.000 1.210 13 Q HN 0.315 nan 8.270 nan 0.000 0.410 14 L N 2.630 123.858 121.223 0.009 0.000 2.529 14 L HA 0.220 4.559 4.340 -0.002 0.000 0.258 14 L C -0.498 176.393 176.870 0.034 0.000 1.032 14 L CA -0.053 54.800 54.840 0.023 0.000 0.899 14 L CB 1.608 43.685 42.059 0.031 0.000 1.174 14 L HN 0.589 nan 8.230 nan 0.000 0.458 15 Q N 2.026 121.839 119.800 0.022 0.000 2.361 15 Q HA 0.476 4.815 4.340 -0.002 0.000 0.276 15 Q C -0.360 175.647 176.000 0.011 0.000 1.022 15 Q CA 0.408 56.219 55.803 0.014 0.000 0.898 15 Q CB 0.744 29.481 28.738 -0.002 0.000 1.246 15 Q HN 0.803 nan 8.270 nan 0.000 0.410 16 S N 2.551 118.252 115.700 0.002 0.000 2.709 16 S HA 0.569 5.038 4.470 -0.002 0.000 0.302 16 S C -1.057 173.429 174.600 -0.190 0.000 1.127 16 S CA -0.995 57.167 58.200 -0.062 0.000 0.905 16 S CB 1.849 65.095 63.200 0.075 0.000 1.151 16 S HN 0.688 nan 8.310 nan 0.000 0.510 17 Q N 0.223 119.787 119.800 -0.393 0.000 2.353 17 Q HA 0.477 4.815 4.340 -0.002 0.000 0.268 17 Q C -1.375 174.212 176.000 -0.688 0.000 1.045 17 Q CA -0.478 55.089 55.803 -0.392 0.000 0.811 17 Q CB 2.490 31.072 28.738 -0.260 0.000 1.305 17 Q HN 0.713 nan 8.270 nan 0.000 0.447 18 Q N 1.404 120.944 119.800 -0.433 0.000 2.293 18 Q HA 0.513 4.851 4.340 -0.002 0.000 0.261 18 Q C -1.484 174.417 176.000 -0.164 0.000 0.960 18 Q CA -0.435 55.159 55.803 -0.348 0.000 0.882 18 Q CB 1.174 29.869 28.738 -0.072 0.000 1.275 18 Q HN 0.722 nan 8.270 nan 0.000 0.445 19 c N 2.342 120.877 118.600 -0.109 0.000 2.561 19 c HA 0.822 5.391 4.570 -0.002 0.000 0.319 19 c C -0.092 173.990 174.090 -0.013 0.000 1.198 19 c CA -0.619 55.672 56.329 -0.063 0.000 1.665 19 c CB 1.354 43.822 42.510 -0.070 0.000 2.258 19 c HN 0.912 nan 8.230 nan 0.000 0.493 20 T N -1.583 112.961 114.554 -0.017 0.000 2.916 20 T HA 0.384 4.733 4.350 -0.002 0.000 0.292 20 T C 0.679 175.367 174.700 -0.019 0.000 1.055 20 T CA -0.339 61.758 62.100 -0.005 0.000 1.009 20 T CB 1.327 70.195 68.868 -0.000 0.000 1.118 20 T HN 0.531 nan 8.240 nan 0.000 0.497 21 T N 1.703 116.247 114.554 -0.016 0.000 2.684 21 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 21 T C 2.255 176.937 174.700 -0.031 0.000 1.036 21 T CA 2.293 64.375 62.100 -0.030 0.000 1.148 21 T CB -0.634 68.220 68.868 -0.023 0.000 0.863 21 T HN 0.887 nan 8.240 nan 0.000 0.436 22 S N 0.546 116.234 115.700 -0.021 0.000 2.425 22 S HA 0.145 4.614 4.470 -0.002 0.000 0.225 22 S C 2.172 176.759 174.600 -0.021 0.000 1.024 22 S CA 0.815 59.003 58.200 -0.020 0.000 0.951 22 S CB -0.334 62.858 63.200 -0.013 0.000 0.796 22 S HN 0.507 nan 8.310 nan 0.000 0.498 23 G N 0.165 108.952 108.800 -0.021 0.000 3.044 23 G HA2 0.530 4.489 3.960 -0.002 0.000 0.223 23 G HA3 0.530 4.489 3.960 -0.002 0.000 0.223 23 G C 0.859 175.742 174.900 -0.029 0.000 1.123 23 G CA 0.153 45.240 45.100 -0.022 0.000 0.765 23 G HN 1.086 nan 8.290 nan 0.000 0.546 24 G N -0.890 107.890 108.800 -0.035 0.000 2.553 24 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.242 24 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.242 24 G C -0.111 174.760 174.900 -0.049 0.000 1.277 24 G CA -0.055 45.019 45.100 -0.043 0.000 0.910 24 G HN 0.776 nan 8.290 nan 0.000 0.576 25 c N 0.537 119.103 118.600 -0.057 0.000 2.376 25 c HA 0.821 5.390 4.570 -0.002 0.000 0.335 25 c C 0.439 174.486 174.090 -0.072 0.000 1.229 25 c CA -0.503 55.779 56.329 -0.078 0.000 1.867 25 c CB 1.061 43.517 42.510 -0.090 0.000 2.319 25 c HN 0.714 nan 8.230 nan 0.000 0.515 26 K N 3.100 123.449 120.400 -0.084 0.000 2.422 26 K HA 0.521 4.840 4.320 -0.002 0.000 0.251 26 K C -2.771 173.779 176.600 -0.083 0.000 0.933 26 K CA -1.234 55.013 56.287 -0.066 0.000 0.798 26 K CB 2.313 34.786 32.500 -0.045 0.000 1.238 26 K HN 0.429 nan 8.250 nan 0.000 0.428 27 P HA 0.200 nan 4.420 nan 0.000 0.275 27 P C -0.928 176.349 177.300 -0.039 0.000 1.228 27 P CA -0.257 62.806 63.100 -0.061 0.000 0.786 27 P CB 0.831 32.507 31.700 -0.040 0.000 0.927 28 L N 1.571 122.776 121.223 -0.030 0.000 2.346 28 L HA 0.300 4.639 4.340 -0.002 0.000 0.274 28 L C 0.800 177.682 176.870 0.022 0.000 1.007 28 L CA -0.623 54.224 54.840 0.012 0.000 0.818 28 L CB 1.778 43.873 42.059 0.059 0.000 1.284 28 L HN 0.241 nan 8.230 nan 0.000 0.424 29 S N 0.984 116.699 115.700 0.026 0.000 3.983 29 S HA 0.099 4.568 4.470 -0.002 0.000 0.194 29 S C 0.452 175.074 174.600 0.038 0.000 1.464 29 S CA -0.553 57.662 58.200 0.025 0.000 1.021 29 S CB -0.534 62.677 63.200 0.019 0.000 1.424 29 S HN 0.729 nan 8.310 nan 0.000 0.473 30 T N 0.403 114.989 114.554 0.052 0.000 2.788 30 T HA 0.493 4.841 4.350 -0.002 0.000 0.287 30 T C 0.028 174.752 174.700 0.040 0.000 1.007 30 T CA -0.584 61.553 62.100 0.062 0.000 1.005 30 T CB 0.900 69.829 68.868 0.101 0.000 1.012 30 T HN 0.295 nan 8.240 nan 0.000 0.530 31 K N -0.438 119.979 120.400 0.028 0.000 2.409 31 K HA 0.736 5.054 4.320 -0.002 0.000 0.252 31 K C -0.950 175.639 176.600 -0.020 0.000 1.036 31 K CA -1.159 55.129 56.287 0.001 0.000 0.871 31 K CB 2.196 34.701 32.500 0.008 0.000 1.374 31 K HN 0.625 nan 8.250 nan 0.000 0.459 32 V N -2.278 117.605 119.914 -0.052 0.000 2.864 32 V HA 0.810 4.929 4.120 -0.002 0.000 0.314 32 V C -1.020 175.031 176.094 -0.071 0.000 1.073 32 V CA -0.799 61.469 62.300 -0.054 0.000 0.956 32 V CB 1.750 33.548 31.823 -0.042 0.000 1.023 32 V HN 0.484 nan 8.190 nan 0.000 0.435 33 V N 4.353 124.265 119.914 -0.004 0.000 2.709 33 V HA 0.609 4.728 4.120 -0.002 0.000 0.308 33 V C -0.575 175.597 176.094 0.129 0.000 1.062 33 V CA -0.812 61.564 62.300 0.127 0.000 0.901 33 V CB 1.750 33.562 31.823 -0.018 0.000 1.003 33 V HN 1.143 nan 8.190 nan 0.000 0.425 34 L N 5.171 126.524 121.223 0.218 0.000 2.455 34 L HA 0.339 4.677 4.340 -0.002 0.000 0.272 34 L C 0.362 177.204 176.870 -0.047 0.000 1.174 34 L CA 0.564 55.334 54.840 -0.118 0.000 0.869 34 L CB 0.632 42.436 42.059 -0.425 0.000 1.130 34 L HN 0.922 nan 8.230 nan 0.000 0.474 35 D N 1.778 122.076 120.400 -0.169 0.000 2.443 35 D HA 0.002 4.641 4.640 -0.002 0.000 0.239 35 D C 1.240 177.705 176.300 0.275 0.000 1.136 35 D CA 0.803 54.883 54.000 0.135 0.000 0.879 35 D CB 1.075 41.911 40.800 0.060 0.000 1.195 35 D HN 0.718 nan 8.370 nan 0.000 0.443 36 S N 2.733 118.627 115.700 0.324 0.000 2.419 36 S HA -0.256 4.212 4.470 -0.002 0.000 0.235 36 S C 1.632 176.385 174.600 0.256 0.000 1.019 36 S CA 1.010 59.376 58.200 0.277 0.000 0.982 36 S CB -0.350 63.008 63.200 0.264 0.000 0.789 36 S HN 0.583 nan 8.310 nan 0.000 0.490 37 N N 0.426 119.282 118.700 0.259 0.000 2.364 37 N HA 0.023 4.761 4.740 -0.002 0.000 0.183 37 N C 1.069 176.577 175.510 -0.003 0.000 1.022 37 N CA 1.150 54.238 53.050 0.063 0.000 0.883 37 N CB -0.292 38.127 38.487 -0.113 0.000 0.965 37 N HN 0.619 nan 8.380 nan 0.000 0.438 38 W N 1.006 122.304 121.300 -0.004 0.000 3.003 38 W HA 0.148 4.807 4.660 -0.002 0.000 0.257 38 W C 0.245 176.832 176.519 0.113 0.000 1.308 38 W CA -0.283 57.075 57.345 0.021 0.000 1.529 38 W CB 0.179 29.538 29.460 -0.168 0.000 1.115 38 W HN -0.031 nan 8.180 nan 0.000 0.659 39 R N -0.136 120.533 120.500 0.282 0.000 2.560 39 R HA 0.050 4.389 4.340 -0.002 0.000 0.270 39 R C -0.248 176.267 176.300 0.359 0.000 1.074 39 R CA -0.874 55.414 56.100 0.314 0.000 1.140 39 R CB 0.534 30.980 30.300 0.243 0.000 1.073 39 R HN -0.241 nan 8.270 nan 0.000 0.527 40 W N 2.786 124.203 121.300 0.194 0.000 2.295 40 W HA 0.132 4.791 4.660 -0.003 0.000 0.335 40 W C -0.786 175.805 176.519 0.121 0.000 1.351 40 W CA -0.172 57.275 57.345 0.170 0.000 1.273 40 W CB 0.281 29.863 29.460 0.203 0.000 1.214 40 W HN 0.151 nan 8.180 nan 0.000 0.563 41 V N 8.909 128.930 119.914 0.177 0.000 2.483 41 V HA 0.549 4.668 4.120 -0.002 0.000 0.297 41 V C -0.999 175.006 176.094 -0.148 0.000 1.027 41 V CA -0.445 61.795 62.300 -0.099 0.000 0.855 41 V CB 1.054 32.939 31.823 0.103 0.000 0.995 41 V HN 0.730 nan 8.190 nan 0.000 0.424 42 H N 2.485 121.330 119.070 -0.375 0.000 2.977 42 H HA 0.699 5.254 4.556 -0.002 0.000 0.350 42 H C -0.181 175.017 175.328 -0.216 0.000 1.238 42 H CA -0.425 55.438 56.048 -0.309 0.000 1.124 42 H CB 1.227 30.593 29.762 -0.659 0.000 1.866 42 H HN 0.593 nan 8.280 nan 0.000 0.550 43 S N -0.089 115.658 115.700 0.078 0.000 2.558 43 S HA -0.035 4.434 4.470 -0.002 0.000 0.293 43 S C 1.326 175.943 174.600 0.028 0.000 1.292 43 S CA 0.246 58.470 58.200 0.040 0.000 1.063 43 S CB -0.079 63.167 63.200 0.076 0.000 0.831 43 S HN 0.885 nan 8.310 nan 0.000 0.499 44 T N 1.631 116.145 114.554 -0.065 0.000 2.849 44 T HA -0.130 4.219 4.350 -0.002 0.000 0.270 44 T C 1.513 176.199 174.700 -0.025 0.000 1.066 44 T CA 1.393 63.442 62.100 -0.085 0.000 1.130 44 T CB -0.601 68.211 68.868 -0.092 0.000 0.864 44 T HN 0.739 nan 8.240 nan 0.000 0.481 45 S N -0.208 115.495 115.700 0.005 0.000 2.597 45 S HA 0.643 5.112 4.470 -0.002 0.000 0.224 45 S C 0.896 175.522 174.600 0.043 0.000 0.955 45 S CA -0.138 58.073 58.200 0.018 0.000 0.933 45 S CB 0.282 63.495 63.200 0.022 0.000 0.788 45 S HN 0.914 nan 8.310 nan 0.000 0.488 46 G N 0.373 109.193 108.800 0.034 0.000 2.565 46 G HA2 0.377 4.336 3.960 -0.002 0.000 0.142 46 G HA3 0.377 4.336 3.960 -0.002 0.000 0.142 46 G C -0.863 173.963 174.900 -0.123 0.000 1.181 46 G CA -0.457 44.687 45.100 0.072 0.000 1.066 46 G HN 0.139 nan 8.290 nan 0.000 0.530 47 Y N 0.904 121.201 120.300 -0.004 0.000 2.500 47 Y HA 0.372 4.920 4.550 -0.002 0.000 0.246 47 Y C 1.431 177.453 175.900 0.204 0.000 1.146 47 Y CA -0.028 58.103 58.100 0.052 0.000 1.230 47 Y CB 0.817 39.366 38.460 0.149 0.000 1.214 47 Y HN 0.230 nan 8.280 nan 0.000 0.526 48 T N 2.290 117.003 114.554 0.265 0.000 2.853 48 T HA 0.020 4.369 4.350 -0.002 0.000 0.298 48 T C 0.136 174.992 174.700 0.261 0.000 0.978 48 T CA -0.237 62.004 62.100 0.235 0.000 1.152 48 T CB -0.036 68.926 68.868 0.157 0.000 0.914 48 T HN 0.092 nan 8.240 nan 0.000 0.539 49 N N 1.403 120.273 118.700 0.284 0.000 2.492 49 N HA 0.073 4.812 4.740 -0.002 0.000 0.260 49 N C 0.806 176.430 175.510 0.190 0.000 1.215 49 N CA -0.479 52.747 53.050 0.293 0.000 0.923 49 N CB 0.422 39.065 38.487 0.261 0.000 1.092 49 N HN 0.629 nan 8.380 nan 0.000 0.448 50 c N 0.848 119.561 118.600 0.189 0.000 2.533 50 c HA 0.137 4.706 4.570 -0.002 0.000 0.272 50 c C 0.299 174.507 174.090 0.197 0.000 1.371 50 c CA 0.000 56.460 56.329 0.218 0.000 1.758 50 c CB -1.339 41.340 42.510 0.282 0.000 1.972 50 c HN 0.684 nan 8.230 nan 0.000 0.522 51 Y N 0.189 120.427 120.300 -0.102 0.000 2.396 51 Y HA 0.490 5.039 4.550 -0.002 0.000 0.332 51 Y C -0.757 175.037 175.900 -0.176 0.000 1.034 51 Y CA -0.281 57.588 58.100 -0.386 0.000 1.057 51 Y CB 1.309 39.274 38.460 -0.825 0.000 1.220 51 Y HN -0.065 nan 8.280 nan 0.000 0.440 52 T N 4.842 119.068 114.554 -0.547 0.000 2.921 52 T HA 0.588 4.936 4.350 -0.002 0.000 0.297 52 T C 0.385 174.789 174.700 -0.492 0.000 1.013 52 T CA 0.009 61.911 62.100 -0.331 0.000 0.990 52 T CB 1.387 70.163 68.868 -0.153 0.000 1.023 52 T HN 1.260 nan 8.240 nan 0.000 0.447 53 G N 4.184 112.800 108.800 -0.307 0.000 2.675 53 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.312 53 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.312 53 G C 0.366 175.073 174.900 -0.321 0.000 1.186 53 G CA 0.765 45.728 45.100 -0.227 0.000 0.965 53 G HN 1.135 nan 8.290 nan 0.000 0.548 54 N N 1.053 119.565 118.700 -0.314 0.000 2.305 54 N HA 0.355 5.093 4.740 -0.002 0.000 0.248 54 N C -0.255 175.214 175.510 -0.069 0.000 1.290 54 N CA 0.325 53.309 53.050 -0.110 0.000 0.873 54 N CB 0.919 39.445 38.487 0.065 0.000 1.261 54 N HN 0.612 nan 8.380 nan 0.000 0.504 55 E N -0.119 119.756 120.200 -0.541 0.000 2.367 55 E HA 0.275 4.624 4.350 -0.002 0.000 0.273 55 E C -1.060 175.181 176.600 -0.598 0.000 0.903 55 E CA -0.463 55.741 56.400 -0.326 0.000 0.764 55 E CB 1.476 31.127 29.700 -0.081 0.000 1.252 55 E HN 0.131 nan 8.360 nan 0.000 0.446 56 W N 0.870 121.963 121.300 -0.346 0.000 2.283 56 W HA 0.179 4.838 4.660 -0.003 0.000 0.341 56 W C 0.753 177.194 176.519 -0.131 0.000 1.206 56 W CA -0.254 56.960 57.345 -0.217 0.000 1.294 56 W CB 0.571 29.860 29.460 -0.285 0.000 1.154 56 W HN 0.242 nan 8.180 nan 0.000 0.613 57 D N 1.442 121.959 120.400 0.194 0.000 2.352 57 D HA -0.022 4.617 4.640 -0.002 0.000 0.245 57 D C 1.273 177.636 176.300 0.106 0.000 1.224 57 D CA 0.261 54.330 54.000 0.115 0.000 0.879 57 D CB 1.023 41.887 40.800 0.108 0.000 1.057 57 D HN 0.541 nan 8.370 nan 0.000 0.491 58 T N 0.177 114.773 114.554 0.070 0.000 3.113 58 T HA -0.107 4.241 4.350 -0.002 0.000 0.263 58 T C 1.740 176.454 174.700 0.023 0.000 1.143 58 T CA 0.600 62.722 62.100 0.037 0.000 1.090 58 T CB 0.232 69.117 68.868 0.030 0.000 0.922 58 T HN 0.197 nan 8.240 nan 0.000 0.521 59 S N 0.823 116.544 115.700 0.034 0.000 2.357 59 S HA 0.153 4.622 4.470 -0.002 0.000 0.221 59 S C 1.806 176.422 174.600 0.027 0.000 1.031 59 S CA 0.505 58.721 58.200 0.028 0.000 0.982 59 S CB -0.405 62.814 63.200 0.032 0.000 0.853 59 S HN 0.558 nan 8.310 nan 0.000 0.458 60 L N 0.272 121.521 121.223 0.045 0.000 2.240 60 L HA 0.160 4.499 4.340 -0.002 0.000 0.211 60 L C 0.394 177.278 176.870 0.025 0.000 1.106 60 L CA 0.315 55.182 54.840 0.046 0.000 0.793 60 L CB 0.086 42.193 42.059 0.079 0.000 0.927 60 L HN 0.378 nan 8.230 nan 0.000 0.446 61 c N 0.160 118.767 118.600 0.012 0.000 3.401 61 c HA 0.261 4.829 4.570 -0.002 0.000 0.204 61 c C -1.038 172.990 174.090 -0.104 0.000 1.522 61 c CA -0.857 55.430 56.329 -0.070 0.000 1.409 61 c CB 0.086 42.535 42.510 -0.102 0.000 1.967 61 c HN 0.205 nan 8.230 nan 0.000 0.496 62 P HA -0.042 nan 4.420 nan 0.000 0.229 62 P C -0.077 177.171 177.300 -0.087 0.000 1.160 62 P CA 1.489 64.552 63.100 -0.062 0.000 0.777 62 P CB 0.327 32.006 31.700 -0.035 0.000 0.814 63 D N -4.258 116.074 120.400 -0.114 0.000 2.639 63 D HA 0.373 5.012 4.640 -0.002 0.000 0.271 63 D C 1.181 177.382 176.300 -0.165 0.000 1.254 63 D CA -0.813 53.115 54.000 -0.120 0.000 0.810 63 D CB -0.030 40.728 40.800 -0.070 0.000 1.351 63 D HN -0.213 nan 8.370 nan 0.000 0.427 64 G N -0.291 108.417 108.800 -0.155 0.000 2.422 64 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 64 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 64 G C 1.071 175.903 174.900 -0.114 0.000 1.146 64 G CA 0.630 45.621 45.100 -0.182 0.000 0.769 64 G HN 0.431 nan 8.290 nan 0.000 0.547 65 K N -0.217 120.141 120.400 -0.070 0.000 2.031 65 K HA -0.011 4.307 4.320 -0.002 0.000 0.205 65 K C 2.807 179.384 176.600 -0.038 0.000 1.049 65 K CA 1.433 57.695 56.287 -0.042 0.000 0.939 65 K CB -0.354 32.128 32.500 -0.031 0.000 0.717 65 K HN 0.156 nan 8.250 nan 0.000 0.438 66 T N 1.090 115.615 114.554 -0.047 0.000 2.684 66 T HA -0.241 4.108 4.350 -0.002 0.000 0.267 66 T C 2.069 176.747 174.700 -0.036 0.000 1.036 66 T CA 1.370 63.447 62.100 -0.039 0.000 1.148 66 T CB -0.578 68.266 68.868 -0.041 0.000 0.863 66 T HN 0.364 nan 8.240 nan 0.000 0.436 67 c N 1.612 120.171 118.600 -0.068 0.000 2.413 67 c HA -0.016 4.553 4.570 -0.002 0.000 0.276 67 c C 3.143 177.263 174.090 0.051 0.000 1.236 67 c CA 0.907 57.205 56.329 -0.051 0.000 1.735 67 c CB -1.454 40.917 42.510 -0.231 0.000 2.031 67 c HN 0.618 nan 8.230 nan 0.000 0.474 68 A N -0.279 122.582 122.820 0.069 0.000 2.015 68 A HA 0.199 4.518 4.320 -0.002 0.000 0.219 68 A C 2.354 179.934 177.584 -0.006 0.000 1.163 68 A CA 1.901 54.008 52.037 0.116 0.000 0.646 68 A CB -0.826 18.239 19.000 0.109 0.000 0.806 68 A HN 0.806 nan 8.150 nan 0.000 0.448 69 A N -0.023 122.788 122.820 -0.015 0.000 1.968 69 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 69 A C 1.764 179.322 177.584 -0.042 0.000 1.169 69 A CA 1.495 53.511 52.037 -0.035 0.000 0.638 69 A CB -0.355 18.629 19.000 -0.027 0.000 0.812 69 A HN 0.486 nan 8.150 nan 0.000 0.446 70 N N -1.182 117.504 118.700 -0.024 0.000 2.422 70 N HA 0.068 4.806 4.740 -0.002 0.000 0.181 70 N C -0.474 175.011 175.510 -0.042 0.000 1.080 70 N CA 0.435 53.472 53.050 -0.021 0.000 0.893 70 N CB -0.089 38.400 38.487 0.003 0.000 0.973 70 N HN 0.380 nan 8.380 nan 0.000 0.456 71 c N 0.655 119.221 118.600 -0.056 0.000 2.498 71 c HA 0.835 5.403 4.570 -0.002 0.000 0.316 71 c C 0.033 173.966 174.090 -0.261 0.000 1.209 71 c CA -1.355 54.920 56.329 -0.089 0.000 1.518 71 c CB 0.962 43.545 42.510 0.122 0.000 2.147 71 c HN 0.296 nan 8.230 nan 0.000 0.483 72 A N 3.450 125.986 122.820 -0.474 0.000 2.342 72 A HA 0.829 5.147 4.320 -0.002 0.000 0.323 72 A C -0.770 176.382 177.584 -0.720 0.000 1.125 72 A CA -0.421 51.237 52.037 -0.632 0.000 0.785 72 A CB 0.553 19.133 19.000 -0.701 0.000 1.221 72 A HN 0.885 nan 8.150 nan 0.000 0.463 73 L N 2.004 122.855 121.223 -0.620 0.000 2.371 73 L HA 0.342 4.680 4.340 -0.002 0.000 0.272 73 L C 0.121 176.710 176.870 -0.468 0.000 1.124 73 L CA -0.231 54.332 54.840 -0.461 0.000 0.816 73 L CB 0.723 42.556 42.059 -0.378 0.000 1.129 73 L HN 0.697 nan 8.230 nan 0.000 0.448 74 D N 0.470 120.801 120.400 -0.115 0.000 2.497 74 D HA 0.405 5.043 4.640 -0.002 0.000 0.243 74 D C -0.228 176.300 176.300 0.380 0.000 1.039 74 D CA -0.310 53.758 54.000 0.113 0.000 1.052 74 D CB 2.221 43.095 40.800 0.124 0.000 1.344 74 D HN 0.542 nan 8.370 nan 0.000 0.553 75 G N -0.745 108.289 108.800 0.391 0.000 2.636 75 G HA2 0.495 4.454 3.960 -0.002 0.000 0.246 75 G HA3 0.495 4.454 3.960 -0.002 0.000 0.246 75 G C -0.792 174.281 174.900 0.289 0.000 1.216 75 G CA -0.051 45.237 45.100 0.314 0.000 0.854 75 G HN 0.413 nan 8.290 nan 0.000 0.572 76 A N 0.263 123.206 122.820 0.204 0.000 2.365 76 A HA 0.552 4.870 4.320 -0.002 0.000 0.318 76 A C -0.641 177.046 177.584 0.171 0.000 1.091 76 A CA -0.602 51.527 52.037 0.153 0.000 0.763 76 A CB 1.717 20.581 19.000 -0.226 0.000 1.248 76 A HN 0.564 nan 8.150 nan 0.000 0.442 77 D N 1.947 122.464 120.400 0.194 0.000 2.453 77 D HA 0.201 4.840 4.640 -0.002 0.000 0.223 77 D C 0.346 176.778 176.300 0.220 0.000 1.183 77 D CA 0.066 54.175 54.000 0.182 0.000 0.933 77 D CB -0.135 40.719 40.800 0.090 0.000 1.038 77 D HN 0.466 nan 8.370 nan 0.000 0.513 78 Y N 1.781 122.205 120.300 0.207 0.000 2.097 78 Y HA -0.227 4.321 4.550 -0.003 0.000 0.282 78 Y C 2.690 178.701 175.900 0.186 0.000 1.152 78 Y CA 1.587 59.820 58.100 0.222 0.000 1.136 78 Y CB -0.453 38.080 38.460 0.122 0.000 0.975 78 Y HN 0.378 nan 8.280 nan 0.000 0.498 79 S N -0.676 115.182 115.700 0.263 0.000 2.362 79 S HA -0.070 4.399 4.470 -0.002 0.000 0.221 79 S C 2.357 177.010 174.600 0.089 0.000 1.032 79 S CA 1.109 59.404 58.200 0.157 0.000 0.973 79 S CB -0.888 62.384 63.200 0.119 0.000 0.849 79 S HN 0.540 nan 8.310 nan 0.000 0.465 80 G N -0.017 108.820 108.800 0.062 0.000 2.408 80 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.217 80 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.217 80 G C 1.434 176.288 174.900 -0.077 0.000 1.150 80 G CA 1.429 46.529 45.100 0.000 0.000 0.776 80 G HN 0.562 nan 8.290 nan 0.000 0.542 81 T N -0.816 113.642 114.554 -0.161 0.000 3.010 81 T HA 0.112 4.461 4.350 -0.002 0.000 0.252 81 T C 1.555 175.918 174.700 -0.562 0.000 1.047 81 T CA 0.597 62.423 62.100 -0.457 0.000 1.140 81 T CB -0.023 68.397 68.868 -0.747 0.000 0.885 81 T HN 0.349 nan 8.240 nan 0.000 0.464 82 Y N 0.167 120.477 120.300 0.016 0.000 2.453 82 Y HA 0.464 5.013 4.550 -0.002 0.000 0.247 82 Y C 1.725 177.644 175.900 0.033 0.000 1.124 82 Y CA -0.555 57.553 58.100 0.013 0.000 1.243 82 Y CB 0.297 38.715 38.460 -0.070 0.000 1.213 82 Y HN 0.246 nan 8.280 nan 0.000 0.523 83 G N 1.527 110.411 108.800 0.141 0.000 2.198 83 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 83 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 83 G C -0.144 174.842 174.900 0.142 0.000 1.025 83 G CA 0.213 45.386 45.100 0.121 0.000 0.769 83 G HN 0.342 nan 8.290 nan 0.000 0.507 84 I N 1.729 122.410 120.570 0.184 0.000 2.321 84 I HA 0.554 4.723 4.170 -0.002 0.000 0.291 84 I C 0.660 176.882 176.117 0.176 0.000 0.998 84 I CA -0.081 61.332 61.300 0.188 0.000 1.227 84 I CB 1.689 39.848 38.000 0.265 0.000 1.368 84 I HN 0.280 nan 8.210 nan 0.000 0.466 85 T N 1.313 115.938 114.554 0.118 0.000 2.896 85 T HA 0.658 5.006 4.350 -0.002 0.000 0.297 85 T C -0.643 174.093 174.700 0.059 0.000 1.108 85 T CA -0.887 61.264 62.100 0.085 0.000 1.004 85 T CB 2.042 70.953 68.868 0.070 0.000 1.159 85 T HN 0.424 nan 8.240 nan 0.000 0.499 86 S N -0.153 115.568 115.700 0.036 0.000 2.541 86 S HA 0.519 4.988 4.470 -0.002 0.000 0.280 86 S C 1.049 175.661 174.600 0.021 0.000 1.112 86 S CA -0.054 58.163 58.200 0.027 0.000 0.925 86 S CB 1.579 64.785 63.200 0.010 0.000 1.067 86 S HN 1.141 nan 8.310 nan 0.000 0.479 87 T N 1.065 115.633 114.554 0.023 0.000 3.118 87 T HA 0.351 4.700 4.350 -0.002 0.000 0.260 87 T C 1.470 176.177 174.700 0.012 0.000 1.139 87 T CA 1.088 63.198 62.100 0.016 0.000 1.085 87 T CB -0.235 68.642 68.868 0.016 0.000 0.934 87 T HN 1.726 nan 8.240 nan 0.000 0.518 88 G N 0.839 109.646 108.800 0.012 0.000 2.284 88 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.216 88 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.216 88 G C 1.028 175.935 174.900 0.012 0.000 1.009 88 G CA 0.671 45.776 45.100 0.008 0.000 0.625 88 G HN 1.171 nan 8.290 nan 0.000 0.501 89 T N -2.845 111.719 114.554 0.017 0.000 3.041 89 T HA 0.718 5.066 4.350 -0.002 0.000 0.276 89 T C 0.592 175.315 174.700 0.038 0.000 0.948 89 T CA 1.312 63.425 62.100 0.021 0.000 0.885 89 T CB 0.921 69.794 68.868 0.009 0.000 1.175 89 T HN 1.816 nan 8.240 nan 0.000 0.529 90 A N 1.488 124.332 122.820 0.041 0.000 2.343 90 A HA 0.795 5.114 4.320 -0.002 0.000 0.308 90 A C -1.227 176.397 177.584 0.066 0.000 1.092 90 A CA -0.759 51.313 52.037 0.058 0.000 0.751 90 A CB 1.369 20.392 19.000 0.038 0.000 1.203 90 A HN 0.415 nan 8.150 nan 0.000 0.452 91 L N 2.467 123.753 121.223 0.105 0.000 2.272 91 L HA 0.627 4.966 4.340 -0.002 0.000 0.289 91 L C -0.168 176.765 176.870 0.105 0.000 1.032 91 L CA 0.468 55.377 54.840 0.114 0.000 0.810 91 L CB 1.519 43.676 42.059 0.163 0.000 1.205 91 L HN 0.602 nan 8.230 nan 0.000 0.422 92 T N 6.742 121.342 114.554 0.076 0.000 2.749 92 T HA 0.530 4.879 4.350 -0.002 0.000 0.287 92 T C -0.291 174.457 174.700 0.081 0.000 0.970 92 T CA -0.213 61.920 62.100 0.055 0.000 0.980 92 T CB 0.447 69.341 68.868 0.043 0.000 0.924 92 T HN 0.406 nan 8.240 nan 0.000 0.456 93 L N 4.142 125.413 121.223 0.079 0.000 2.298 93 L HA 0.501 4.839 4.340 -0.002 0.000 0.284 93 L C 0.352 177.288 176.870 0.110 0.000 1.013 93 L CA -0.862 54.042 54.840 0.107 0.000 0.824 93 L CB 1.259 43.400 42.059 0.137 0.000 1.221 93 L HN 0.370 nan 8.230 nan 0.000 0.418 94 K N 1.424 121.902 120.400 0.129 0.000 2.098 94 K HA 0.243 4.562 4.320 -0.002 0.000 0.261 94 K C 0.348 177.093 176.600 0.241 0.000 0.987 94 K CA -0.655 55.724 56.287 0.153 0.000 0.916 94 K CB 1.641 34.212 32.500 0.118 0.000 1.039 94 K HN 0.289 nan 8.250 nan 0.000 0.455 95 F N 1.901 121.893 119.950 0.071 0.000 2.025 95 F HA -0.008 4.519 4.527 -0.001 0.000 0.291 95 F C 0.497 176.366 175.800 0.114 0.000 1.150 95 F CA 0.756 58.812 58.000 0.093 0.000 1.166 95 F CB 0.184 39.222 39.000 0.064 0.000 0.995 95 F HN 0.101 nan 8.300 nan 0.000 0.474 96 V N 1.283 121.119 119.914 -0.130 0.000 2.435 96 V HA 0.373 4.491 4.120 -0.002 0.000 0.290 96 V C -0.593 175.467 176.094 -0.056 0.000 1.030 96 V CA -0.445 61.725 62.300 -0.217 0.000 0.881 96 V CB 1.246 32.870 31.823 -0.332 0.000 0.983 96 V HN 0.272 nan 8.190 nan 0.000 0.445 97 T N 4.005 118.538 114.554 -0.034 0.000 2.930 97 T HA 0.607 4.956 4.350 -0.002 0.000 0.313 97 T C 0.674 175.344 174.700 -0.050 0.000 1.019 97 T CA 0.339 62.425 62.100 -0.024 0.000 1.004 97 T CB 1.091 69.955 68.868 -0.006 0.000 0.987 97 T HN 1.325 nan 8.240 nan 0.000 0.456 98 G N 3.595 112.365 108.800 -0.050 0.000 2.660 98 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.321 98 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.321 98 G C 1.268 176.136 174.900 -0.053 0.000 1.246 98 G CA 0.818 45.885 45.100 -0.054 0.000 1.000 98 G HN 1.352 nan 8.290 nan 0.000 0.550 99 S N 0.286 115.956 115.700 -0.051 0.000 2.605 99 S HA 0.278 4.746 4.470 -0.002 0.000 0.217 99 S C 0.547 175.140 174.600 -0.013 0.000 0.958 99 S CA 0.898 59.077 58.200 -0.036 0.000 0.919 99 S CB 0.061 63.242 63.200 -0.033 0.000 0.780 99 S HN 0.956 nan 8.310 nan 0.000 0.507 100 N N 1.069 119.763 118.700 -0.009 0.000 2.499 100 N HA 0.383 5.121 4.740 -0.002 0.000 0.281 100 N C -1.183 174.382 175.510 0.091 0.000 1.098 100 N CA -0.359 52.738 53.050 0.078 0.000 0.979 100 N CB 1.314 39.852 38.487 0.084 0.000 1.121 100 N HN 0.053 nan 8.380 nan 0.000 0.466 101 V N 2.929 122.950 119.914 0.179 0.000 2.409 101 V HA 0.760 4.879 4.120 -0.002 0.000 0.291 101 V C 0.866 177.225 176.094 0.443 0.000 1.020 101 V CA -0.031 62.361 62.300 0.154 0.000 0.848 101 V CB 0.267 32.152 31.823 0.104 0.000 0.990 101 V HN 1.047 nan 8.190 nan 0.000 0.430 102 G N 4.708 113.769 108.800 0.435 0.000 2.804 102 G HA2 0.116 4.075 3.960 -0.002 0.000 0.230 102 G HA3 0.116 4.075 3.960 -0.002 0.000 0.230 102 G C -0.236 174.869 174.900 0.342 0.000 1.386 102 G CA -0.025 45.397 45.100 0.537 0.000 0.875 102 G HN 1.980 nan 8.290 nan 0.000 0.557 103 S N -1.520 114.170 115.700 -0.016 0.000 2.587 103 S HA 0.805 5.274 4.470 -0.002 0.000 0.269 103 S C -0.870 173.234 174.600 -0.826 0.000 1.154 103 S CA 0.017 57.709 58.200 -0.846 0.000 0.824 103 S CB 2.390 65.297 63.200 -0.489 0.000 1.118 103 S HN 1.654 nan 8.310 nan 0.000 0.462 104 R N 0.565 120.311 120.500 -1.257 0.000 2.564 104 R HA 0.733 5.072 4.340 -0.002 0.000 0.284 104 R C -1.396 174.430 176.300 -0.790 0.000 1.031 104 R CA -0.659 54.979 56.100 -0.769 0.000 0.904 104 R CB 1.929 31.834 30.300 -0.658 0.000 1.199 104 R HN 1.108 nan 8.270 nan 0.000 0.443 105 V N 0.566 120.085 119.914 -0.658 0.000 3.074 105 V HA 0.716 4.835 4.120 -0.002 0.000 0.314 105 V C -1.558 174.051 176.094 -0.809 0.000 1.117 105 V CA -0.845 61.079 62.300 -0.627 0.000 1.014 105 V CB 1.875 33.551 31.823 -0.244 0.000 1.057 105 V HN 0.680 nan 8.190 nan 0.000 0.438 106 Y N 1.343 121.561 120.300 -0.136 0.000 2.485 106 Y HA 0.731 5.279 4.550 -0.003 0.000 0.345 106 Y C -0.194 175.650 175.900 -0.093 0.000 0.998 106 Y CA -1.240 56.739 58.100 -0.200 0.000 1.059 106 Y CB 1.799 40.026 38.460 -0.388 0.000 1.234 106 Y HN 0.754 nan 8.280 nan 0.000 0.461 107 L N 3.907 125.167 121.223 0.062 0.000 2.360 107 L HA 0.361 4.700 4.340 -0.002 0.000 0.276 107 L C -0.662 176.285 176.870 0.130 0.000 1.121 107 L CA 0.226 55.106 54.840 0.067 0.000 0.845 107 L CB -0.029 42.064 42.059 0.056 0.000 1.143 107 L HN 0.579 nan 8.230 nan 0.000 0.452 108 M N 4.447 124.103 119.600 0.093 0.000 2.436 108 M HA 0.395 4.873 4.480 -0.002 0.000 0.331 108 M C 0.978 177.320 176.300 0.069 0.000 1.135 108 M CA -0.510 54.842 55.300 0.086 0.000 0.987 108 M CB 1.832 34.405 32.600 -0.044 0.000 1.687 108 M HN 0.747 nan 8.290 nan 0.000 0.445 109 A N 1.950 124.817 122.820 0.078 0.000 1.929 109 A HA -0.024 4.294 4.320 -0.002 0.000 0.216 109 A C 0.270 177.886 177.584 0.053 0.000 1.176 109 A CA 1.834 53.909 52.037 0.063 0.000 0.628 109 A CB -0.329 18.696 19.000 0.043 0.000 0.816 109 A HN 0.946 nan 8.150 nan 0.000 0.444 110 D N -4.236 116.203 120.400 0.065 0.000 2.838 110 D HA 0.247 4.885 4.640 -0.002 0.000 0.334 110 D C -0.635 175.706 176.300 0.067 0.000 1.315 110 D CA -0.396 53.648 54.000 0.074 0.000 0.917 110 D CB -0.206 40.650 40.800 0.093 0.000 1.435 110 D HN -0.173 nan 8.370 nan 0.000 0.517 111 D N -1.073 119.387 120.400 0.100 0.000 2.371 111 D HA -0.006 4.633 4.640 -0.002 0.000 0.221 111 D C 0.855 177.187 176.300 0.053 0.000 0.986 111 D CA 1.573 55.664 54.000 0.152 0.000 0.899 111 D CB 0.005 40.907 40.800 0.170 0.000 0.902 111 D HN 0.564 nan 8.370 nan 0.000 0.530 112 T N -3.019 111.516 114.554 -0.031 0.000 3.170 112 T HA 0.185 4.533 4.350 -0.002 0.000 0.288 112 T C -0.056 174.304 174.700 -0.566 0.000 0.992 112 T CA -0.514 61.433 62.100 -0.256 0.000 0.909 112 T CB 0.029 68.736 68.868 -0.268 0.000 1.133 112 T HN -0.038 nan 8.240 nan 0.000 0.530 113 H N 0.013 118.968 119.070 -0.192 0.000 2.856 113 H HA 0.510 5.064 4.556 -0.002 0.000 0.355 113 H C -1.311 173.903 175.328 -0.191 0.000 1.079 113 H CA -0.989 54.925 56.048 -0.223 0.000 1.240 113 H CB 0.674 30.374 29.762 -0.104 0.000 1.701 113 H HN 0.047 nan 8.280 nan 0.000 0.527 114 Y N 0.715 121.038 120.300 0.039 0.000 2.578 114 Y HA 0.039 4.588 4.550 -0.002 0.000 0.339 114 Y C 0.993 176.897 175.900 0.006 0.000 1.231 114 Y CA -0.313 57.784 58.100 -0.006 0.000 1.461 114 Y CB 0.368 38.791 38.460 -0.061 0.000 1.323 114 Y HN 0.582 nan 8.280 nan 0.000 0.590 115 Q N 2.323 122.220 119.800 0.162 0.000 2.255 115 Q HA 0.245 4.584 4.340 -0.002 0.000 0.280 115 Q C -1.527 174.478 176.000 0.008 0.000 1.068 115 Q CA -0.066 55.775 55.803 0.063 0.000 0.911 115 Q CB 0.180 28.944 28.738 0.043 0.000 1.157 115 Q HN 0.598 nan 8.270 nan 0.000 0.380 116 L N 6.067 127.281 121.223 -0.015 0.000 2.262 116 L HA 0.401 4.740 4.340 -0.002 0.000 0.288 116 L C -1.309 175.498 176.870 -0.106 0.000 1.035 116 L CA -0.045 54.766 54.840 -0.048 0.000 0.820 116 L CB 0.679 42.725 42.059 -0.022 0.000 1.204 116 L HN 0.721 nan 8.230 nan 0.000 0.424 117 L N 5.639 126.765 121.223 -0.162 0.000 2.276 117 L HA 0.412 4.751 4.340 -0.002 0.000 0.286 117 L C 0.078 176.857 176.870 -0.152 0.000 1.061 117 L CA -0.396 54.310 54.840 -0.224 0.000 0.807 117 L CB 0.652 42.527 42.059 -0.306 0.000 1.177 117 L HN 0.510 nan 8.230 nan 0.000 0.429 118 K N 5.307 125.644 120.400 -0.106 0.000 2.404 118 K HA 0.388 4.706 4.320 -0.002 0.000 0.257 118 K C 0.084 176.658 176.600 -0.044 0.000 1.026 118 K CA -0.263 55.981 56.287 -0.072 0.000 0.951 118 K CB 1.419 33.897 32.500 -0.037 0.000 1.203 118 K HN 0.592 nan 8.250 nan 0.000 0.446 119 L N 3.427 124.595 121.223 -0.092 0.000 2.857 119 L HA 0.247 4.585 4.340 -0.002 0.000 0.249 119 L C 0.113 176.986 176.870 0.005 0.000 1.172 119 L CA -0.211 54.603 54.840 -0.043 0.000 0.980 119 L CB 0.324 42.275 42.059 -0.179 0.000 1.299 119 L HN 0.464 nan 8.230 nan 0.000 0.535 120 L N 1.573 122.793 121.223 -0.005 0.000 2.455 120 L HA -0.015 4.323 4.340 -0.002 0.000 0.272 120 L C 1.119 178.057 176.870 0.114 0.000 1.174 120 L CA 0.522 55.402 54.840 0.067 0.000 0.869 120 L CB 0.127 42.209 42.059 0.038 0.000 1.130 120 L HN 0.445 nan 8.230 nan 0.000 0.474 121 N N 2.126 120.922 118.700 0.159 0.000 2.725 121 N HA -0.186 4.552 4.740 -0.002 0.000 0.249 121 N C -0.529 175.072 175.510 0.152 0.000 1.103 121 N CA 0.364 53.497 53.050 0.138 0.000 0.707 121 N CB 0.010 38.553 38.487 0.093 0.000 1.043 121 N HN 0.655 nan 8.380 nan 0.000 0.553 122 Q N 0.195 120.128 119.800 0.221 0.000 2.683 122 Q HA 0.401 4.739 4.340 -0.002 0.000 0.302 122 Q C -0.617 175.581 176.000 0.330 0.000 1.042 122 Q CA -0.522 55.423 55.803 0.236 0.000 0.773 122 Q CB 1.700 30.573 28.738 0.225 0.000 1.508 122 Q HN 0.489 nan 8.270 nan 0.000 0.459 123 E N -0.091 120.295 120.200 0.310 0.000 2.369 123 E HA 0.680 5.028 4.350 -0.002 0.000 0.270 123 E C -1.478 175.371 176.600 0.414 0.000 0.909 123 E CA -0.760 55.835 56.400 0.325 0.000 0.775 123 E CB 2.207 32.023 29.700 0.194 0.000 1.270 123 E HN 0.376 nan 8.360 nan 0.000 0.445 124 F N 0.935 121.059 119.950 0.289 0.000 2.529 124 F HA 0.510 5.033 4.527 -0.007 0.000 0.320 124 F C -1.231 174.706 175.800 0.228 0.000 1.118 124 F CA -0.160 58.033 58.000 0.320 0.000 0.915 124 F CB 2.454 41.678 39.000 0.373 0.000 1.161 124 F HN 0.479 nan 8.300 nan 0.000 0.445 125 T N 6.673 121.092 114.554 -0.225 0.000 2.893 125 T HA 0.692 5.040 4.350 -0.002 0.000 0.293 125 T C -1.480 173.172 174.700 -0.080 0.000 1.027 125 T CA -0.376 61.662 62.100 -0.103 0.000 0.988 125 T CB 1.482 70.271 68.868 -0.132 0.000 1.043 125 T HN 0.487 nan 8.240 nan 0.000 0.461 126 F N -0.526 119.330 119.950 -0.158 0.000 2.686 126 F HA 0.807 5.336 4.527 0.003 0.000 0.311 126 F C -1.585 174.133 175.800 -0.136 0.000 1.128 126 F CA -1.320 56.612 58.000 -0.114 0.000 0.946 126 F CB 0.819 39.840 39.000 0.035 0.000 1.336 126 F HN 0.237 nan 8.300 nan 0.000 0.457 127 D N 1.015 121.393 120.400 -0.037 0.000 2.217 127 D HA 0.620 5.258 4.640 -0.002 0.000 0.248 127 D C -1.175 175.093 176.300 -0.053 0.000 1.008 127 D CA -0.343 53.540 54.000 -0.196 0.000 0.914 127 D CB 2.400 43.136 40.800 -0.107 0.000 1.182 127 D HN 0.630 nan 8.370 nan 0.000 0.451 128 V N 1.079 120.774 119.914 -0.366 0.000 2.841 128 V HA 0.394 4.513 4.120 -0.002 0.000 0.310 128 V C -1.776 174.083 176.094 -0.391 0.000 1.090 128 V CA -0.675 61.438 62.300 -0.312 0.000 0.930 128 V CB 2.379 34.017 31.823 -0.308 0.000 1.014 128 V HN 0.465 nan 8.190 nan 0.000 0.425 129 D N 5.560 125.813 120.400 -0.244 0.000 2.440 129 D HA 0.440 5.078 4.640 -0.002 0.000 0.239 129 D C 0.142 176.375 176.300 -0.111 0.000 1.084 129 D CA -0.326 53.584 54.000 -0.151 0.000 0.843 129 D CB 1.637 42.378 40.800 -0.099 0.000 1.097 129 D HN 0.549 nan 8.370 nan 0.000 0.531 130 M N 2.153 121.737 119.600 -0.026 0.000 2.475 130 M HA 0.019 4.497 4.480 -0.002 0.000 0.283 130 M C 1.678 177.989 176.300 0.018 0.000 1.165 130 M CA -0.183 55.128 55.300 0.019 0.000 0.976 130 M CB 0.485 33.164 32.600 0.132 0.000 1.428 130 M HN 0.347 nan 8.290 nan 0.000 0.495 131 S N 0.832 116.538 115.700 0.011 0.000 2.400 131 S HA -0.088 4.380 4.470 -0.002 0.000 0.232 131 S C 1.106 175.703 174.600 -0.005 0.000 1.025 131 S CA 1.095 59.302 58.200 0.011 0.000 0.993 131 S CB -0.336 62.869 63.200 0.009 0.000 0.808 131 S HN 0.503 nan 8.310 nan 0.000 0.478 132 N N 0.964 119.654 118.700 -0.015 0.000 2.458 132 N HA 0.340 5.078 4.740 -0.002 0.000 0.274 132 N C -1.094 174.394 175.510 -0.037 0.000 1.242 132 N CA -0.054 52.985 53.050 -0.018 0.000 0.904 132 N CB 0.957 39.440 38.487 -0.007 0.000 1.206 132 N HN 0.335 nan 8.380 nan 0.000 0.510 133 L N 1.996 123.188 121.223 -0.051 0.000 2.433 133 L HA 0.492 4.831 4.340 -0.002 0.000 0.256 133 L C -2.596 174.208 176.870 -0.110 0.000 1.063 133 L CA -1.635 53.150 54.840 -0.091 0.000 0.922 133 L CB 1.709 43.721 42.059 -0.077 0.000 1.238 133 L HN -0.062 nan 8.230 nan 0.000 0.466 134 P HA 0.229 nan 4.420 nan 0.000 0.297 134 P C -0.257 176.937 177.300 -0.177 0.000 1.307 134 P CA -0.662 62.362 63.100 -0.127 0.000 0.773 134 P CB 0.841 32.483 31.700 -0.096 0.000 1.265 135 c N -0.663 117.839 118.600 -0.164 0.000 2.494 135 c HA 0.278 4.846 4.570 -0.002 0.000 0.399 135 c C 2.056 176.010 174.090 -0.226 0.000 1.388 135 c CA 2.252 58.463 56.329 -0.197 0.000 1.657 135 c CB -1.662 40.754 42.510 -0.158 0.000 2.585 135 c HN 0.977 nan 8.230 nan 0.000 0.601 136 G N 2.356 110.986 108.800 -0.283 0.000 2.225 136 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.254 136 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.254 136 G C -0.074 174.592 174.900 -0.390 0.000 0.988 136 G CA 0.276 45.198 45.100 -0.296 0.000 0.625 136 G HN 0.648 nan 8.290 nan 0.000 0.527 137 L N 0.130 121.094 121.223 -0.431 0.000 2.332 137 L HA 0.711 5.050 4.340 -0.002 0.000 0.269 137 L C -0.195 176.353 176.870 -0.536 0.000 1.016 137 L CA -1.178 53.343 54.840 -0.532 0.000 0.809 137 L CB 1.840 43.575 42.059 -0.541 0.000 1.280 137 L HN 0.146 nan 8.230 nan 0.000 0.447 138 N N 0.459 118.799 118.700 -0.600 0.000 2.480 138 N HA 0.360 5.099 4.740 -0.002 0.000 0.289 138 N C -0.903 174.505 175.510 -0.169 0.000 1.073 138 N CA -0.355 52.385 53.050 -0.518 0.000 0.885 138 N CB 2.164 40.047 38.487 -1.007 0.000 1.421 138 N HN 0.659 nan 8.380 nan 0.000 0.503 139 G N 1.645 110.470 108.800 0.042 0.000 2.428 139 G HA2 0.652 4.611 3.960 -0.002 0.000 0.320 139 G HA3 0.652 4.611 3.960 -0.002 0.000 0.320 139 G C -0.649 174.612 174.900 0.602 0.000 1.098 139 G CA -0.403 44.883 45.100 0.310 0.000 0.984 139 G HN 0.637 nan 8.290 nan 0.000 0.444 140 A N 2.781 126.006 122.820 0.675 0.000 2.337 140 A HA 0.831 5.150 4.320 -0.002 0.000 0.329 140 A C -0.800 177.061 177.584 0.462 0.000 1.146 140 A CA -0.725 51.691 52.037 0.631 0.000 0.800 140 A CB 1.617 21.015 19.000 0.663 0.000 1.220 140 A HN 1.015 nan 8.150 nan 0.000 0.472 141 L N 3.119 124.540 121.223 0.331 0.000 2.439 141 L HA 0.804 5.143 4.340 -0.002 0.000 0.270 141 L C -1.542 175.405 176.870 0.128 0.000 0.972 141 L CA -0.625 54.126 54.840 -0.150 0.000 0.836 141 L CB 1.459 43.043 42.059 -0.791 0.000 1.255 141 L HN 0.925 nan 8.230 nan 0.000 0.404 142 Y N 2.929 123.144 120.300 -0.141 0.000 2.689 142 Y HA 0.707 5.255 4.550 -0.004 0.000 0.333 142 Y C -2.074 173.765 175.900 -0.101 0.000 1.208 142 Y CA -1.538 56.532 58.100 -0.051 0.000 1.055 142 Y CB 1.169 39.679 38.460 0.083 0.000 1.304 142 Y HN 0.357 nan 8.280 nan 0.000 0.455 143 L N 2.173 123.441 121.223 0.075 0.000 2.329 143 L HA 0.773 5.112 4.340 -0.002 0.000 0.279 143 L C -0.427 176.462 176.870 0.031 0.000 1.014 143 L CA -0.761 54.035 54.840 -0.073 0.000 0.814 143 L CB 2.073 44.059 42.059 -0.122 0.000 1.257 143 L HN 0.733 nan 8.230 nan 0.000 0.424 144 S N 0.930 116.587 115.700 -0.071 0.000 2.542 144 S HA 0.589 5.058 4.470 -0.002 0.000 0.293 144 S C 0.113 174.637 174.600 -0.126 0.000 1.089 144 S CA -0.573 57.584 58.200 -0.072 0.000 0.961 144 S CB 1.987 65.112 63.200 -0.124 0.000 1.062 144 S HN 0.672 nan 8.310 nan 0.000 0.483 145 A N 3.221 125.976 122.820 -0.108 0.000 3.074 145 A HA 0.371 4.690 4.320 -0.002 0.000 0.251 145 A C 0.272 177.793 177.584 -0.105 0.000 1.695 145 A CA -0.129 51.851 52.037 -0.096 0.000 1.343 145 A CB -0.916 18.043 19.000 -0.067 0.000 1.078 145 A HN 0.767 nan 8.150 nan 0.000 0.644 146 M N 0.580 120.096 119.600 -0.140 0.000 2.228 146 M HA 0.175 4.654 4.480 -0.002 0.000 0.326 146 M C -0.262 176.015 176.300 -0.038 0.000 1.122 146 M CA -0.258 54.970 55.300 -0.120 0.000 1.161 146 M CB 0.441 32.895 32.600 -0.244 0.000 1.437 146 M HN 0.332 nan 8.290 nan 0.000 0.465 147 D N 0.859 121.270 120.400 0.019 0.000 2.341 147 D HA 0.191 4.829 4.640 -0.002 0.000 0.245 147 D C 0.538 176.916 176.300 0.129 0.000 1.106 147 D CA 0.012 54.038 54.000 0.043 0.000 0.905 147 D CB 1.341 42.152 40.800 0.019 0.000 1.202 147 D HN 0.712 nan 8.370 nan 0.000 0.426 148 A N 2.069 124.946 122.820 0.095 0.000 2.070 148 A HA -0.175 4.143 4.320 -0.002 0.000 0.220 148 A C 1.187 178.742 177.584 -0.048 0.000 1.159 148 A CA 1.262 53.377 52.037 0.130 0.000 0.656 148 A CB -0.142 18.921 19.000 0.105 0.000 0.800 148 A HN 0.573 nan 8.150 nan 0.000 0.453 149 D N -2.257 118.100 120.400 -0.072 0.000 2.388 149 D HA 0.287 4.926 4.640 -0.002 0.000 0.221 149 D C 1.055 177.260 176.300 -0.157 0.000 1.133 149 D CA 0.473 54.350 54.000 -0.205 0.000 0.831 149 D CB -0.764 39.949 40.800 -0.144 0.000 0.962 149 D HN 0.601 nan 8.370 nan 0.000 0.502 150 G N -0.028 108.752 108.800 -0.033 0.000 2.180 150 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.263 150 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.263 150 G C 1.165 176.140 174.900 0.124 0.000 0.989 150 G CA 0.515 45.690 45.100 0.126 0.000 0.692 150 G HN 1.452 nan 8.290 nan 0.000 0.526 151 G N -1.566 107.280 108.800 0.077 0.000 2.179 151 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 151 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 151 G C 1.208 176.125 174.900 0.029 0.000 0.990 151 G CA 0.972 46.137 45.100 0.109 0.000 0.646 151 G HN 0.691 nan 8.290 nan 0.000 0.517 152 M N 1.296 120.891 119.600 -0.008 0.000 2.117 152 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 152 M C 2.924 179.182 176.300 -0.070 0.000 1.065 152 M CA 2.448 57.733 55.300 -0.024 0.000 1.114 152 M CB -0.367 32.201 32.600 -0.053 0.000 1.361 152 M HN 0.635 nan 8.290 nan 0.000 0.408 153 S N -0.014 115.621 115.700 -0.109 0.000 2.402 153 S HA -0.105 4.364 4.470 -0.002 0.000 0.229 153 S C 1.735 176.221 174.600 -0.190 0.000 1.021 153 S CA 0.908 59.035 58.200 -0.120 0.000 0.974 153 S CB -0.290 62.851 63.200 -0.099 0.000 0.800 153 S HN 0.447 nan 8.310 nan 0.000 0.484 154 K N -0.295 119.890 120.400 -0.358 0.000 2.243 154 K HA 0.125 4.444 4.320 -0.002 0.000 0.201 154 K C -0.648 175.607 176.600 -0.574 0.000 1.051 154 K CA 0.563 56.487 56.287 -0.604 0.000 0.970 154 K CB 0.089 31.908 32.500 -1.135 0.000 0.755 154 K HN 0.454 nan 8.250 nan 0.000 0.465 155 Y N -0.172 120.108 120.300 -0.033 0.000 2.426 155 Y HA 0.249 4.798 4.550 -0.003 0.000 0.325 155 Y C -2.209 173.669 175.900 -0.037 0.000 0.989 155 Y CA -3.137 54.942 58.100 -0.035 0.000 1.284 155 Y CB 1.310 39.751 38.460 -0.032 0.000 1.104 155 Y HN -0.076 nan 8.280 nan 0.000 0.481 156 P HA -0.106 nan 4.420 nan 0.000 0.221 156 P C 1.543 178.859 177.300 0.027 0.000 1.145 156 P CA 1.544 64.664 63.100 0.034 0.000 0.795 156 P CB 0.412 32.123 31.700 0.018 0.000 0.775 157 G N -1.268 107.560 108.800 0.046 0.000 2.650 157 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.214 157 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.214 157 G C 0.696 175.587 174.900 -0.014 0.000 1.136 157 G CA 0.057 45.162 45.100 0.009 0.000 0.789 157 G HN 0.244 nan 8.290 nan 0.000 0.536 158 N N 0.537 119.248 118.700 0.018 0.000 2.527 158 N HA 0.210 4.948 4.740 -0.002 0.000 0.236 158 N C 0.747 176.233 175.510 -0.039 0.000 0.999 158 N CA -0.440 52.599 53.050 -0.020 0.000 0.935 158 N CB 0.909 39.433 38.487 0.061 0.000 1.132 158 N HN -0.141 nan 8.380 nan 0.000 0.511 159 K N 1.907 122.252 120.400 -0.091 0.000 2.358 159 K HA 0.236 4.554 4.320 -0.002 0.000 0.197 159 K C 0.849 177.395 176.600 -0.090 0.000 1.025 159 K CA 0.050 56.286 56.287 -0.084 0.000 1.104 159 K CB 0.668 33.110 32.500 -0.095 0.000 0.855 159 K HN 0.508 nan 8.250 nan 0.000 0.531 160 A N 1.108 123.861 122.820 -0.112 0.000 1.887 160 A HA 0.381 4.699 4.320 -0.002 0.000 0.210 160 A C 1.169 178.823 177.584 0.116 0.000 1.221 160 A CA 1.148 53.148 52.037 -0.061 0.000 0.635 160 A CB -0.473 18.386 19.000 -0.234 0.000 0.881 160 A HN 0.325 nan 8.150 nan 0.000 0.456 161 G N -1.585 107.239 108.800 0.040 0.000 2.645 161 G HA2 0.083 4.042 3.960 -0.002 0.000 0.246 161 G HA3 0.083 4.042 3.960 -0.002 0.000 0.246 161 G C 1.112 176.002 174.900 -0.018 0.000 1.322 161 G CA 0.780 45.877 45.100 -0.004 0.000 0.898 161 G HN 1.512 nan 8.290 nan 0.000 0.573 162 A N -0.391 122.283 122.820 -0.243 0.000 2.019 162 A HA 0.004 4.322 4.320 -0.002 0.000 0.219 162 A C 2.242 179.684 177.584 -0.237 0.000 1.164 162 A CA 2.653 54.370 52.037 -0.533 0.000 0.644 162 A CB -0.439 17.820 19.000 -1.235 0.000 0.805 162 A HN 1.157 nan 8.150 nan 0.000 0.449 163 K N -1.608 118.711 120.400 -0.135 0.000 2.211 163 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 163 K C 0.489 176.992 176.600 -0.161 0.000 1.047 163 K CA 1.538 57.771 56.287 -0.090 0.000 0.935 163 K CB -0.231 32.174 32.500 -0.159 0.000 0.728 163 K HN 0.588 nan 8.250 nan 0.000 0.452 164 Y N -0.566 119.805 120.300 0.118 0.000 2.636 164 Y HA 0.280 4.829 4.550 -0.002 0.000 0.260 164 Y C 0.865 176.874 175.900 0.182 0.000 1.177 164 Y CA 0.022 58.204 58.100 0.137 0.000 1.209 164 Y CB 1.246 39.731 38.460 0.042 0.000 1.166 164 Y HN 0.233 nan 8.280 nan 0.000 0.531 165 G N 1.340 110.347 108.800 0.344 0.000 2.182 165 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.248 165 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.248 165 G C 0.295 175.466 174.900 0.452 0.000 1.042 165 G CA 0.378 45.778 45.100 0.501 0.000 0.775 165 G HN 0.443 nan 8.290 nan 0.000 0.501 166 T N -3.029 111.727 114.554 0.337 0.000 2.816 166 T HA 0.662 5.011 4.350 -0.002 0.000 0.282 166 T C 1.540 176.391 174.700 0.251 0.000 0.993 166 T CA 0.703 62.957 62.100 0.258 0.000 0.994 166 T CB 1.875 70.836 68.868 0.155 0.000 1.025 166 T HN 2.098 nan 8.240 nan 0.000 0.529 167 G N -0.311 108.616 108.800 0.211 0.000 2.131 167 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.223 167 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.223 167 G C -0.194 174.770 174.900 0.107 0.000 0.990 167 G CA -0.023 45.174 45.100 0.162 0.000 0.671 167 G HN 1.094 nan 8.290 nan 0.000 0.521 168 Y N 1.273 121.588 120.300 0.025 0.000 2.683 168 Y HA 0.346 4.894 4.550 -0.003 0.000 0.340 168 Y C 1.066 176.974 175.900 0.014 0.000 1.245 168 Y CA 0.210 58.309 58.100 -0.002 0.000 1.485 168 Y CB 0.392 38.933 38.460 0.136 0.000 1.328 168 Y HN 0.971 nan 8.280 nan 0.000 0.603 169 c N 4.025 122.133 118.600 -0.821 0.000 3.285 169 c HA 0.847 5.416 4.570 -0.002 0.000 0.325 169 c C -1.313 172.245 174.090 -0.886 0.000 1.304 169 c CA -0.527 55.413 56.329 -0.650 0.000 1.319 169 c CB 1.200 43.536 42.510 -0.289 0.000 1.640 169 c HN 0.985 nan 8.230 nan 0.000 0.477 170 D N -0.388 119.715 120.400 -0.494 0.000 2.838 170 D HA 0.424 5.062 4.640 -0.002 0.000 0.334 170 D C 0.431 176.619 176.300 -0.186 0.000 1.315 170 D CA 0.270 54.087 54.000 -0.305 0.000 0.917 170 D CB 0.638 41.314 40.800 -0.206 0.000 1.435 170 D HN 0.906 nan 8.370 nan 0.000 0.517 171 S N -1.429 114.160 115.700 -0.184 0.000 2.603 171 S HA -0.058 4.411 4.470 -0.002 0.000 0.220 171 S C 0.705 175.223 174.600 -0.136 0.000 0.967 171 S CA 0.221 58.338 58.200 -0.139 0.000 0.920 171 S CB -0.338 62.778 63.200 -0.140 0.000 0.773 171 S HN 0.423 nan 8.310 nan 0.000 0.529 172 Q N 0.078 119.786 119.800 -0.154 0.000 2.319 172 Q HA 0.274 4.613 4.340 -0.002 0.000 0.202 172 Q C 0.503 176.454 176.000 -0.082 0.000 0.896 172 Q CA -0.004 55.727 55.803 -0.120 0.000 0.942 172 Q CB -0.709 27.952 28.738 -0.128 0.000 1.083 172 Q HN 0.640 nan 8.270 nan 0.000 0.510 173 c N 2.584 121.136 118.600 -0.079 0.000 4.028 173 c HA -0.109 4.460 4.570 -0.002 0.000 0.300 173 c C -1.985 172.089 174.090 -0.026 0.000 1.399 173 c CA -0.768 55.529 56.329 -0.053 0.000 2.051 173 c CB -2.142 40.338 42.510 -0.049 0.000 1.318 173 c HN 0.356 nan 8.230 nan 0.000 0.696 174 P HA 0.124 nan 4.420 nan 0.000 0.268 174 P C 0.344 177.666 177.300 0.036 0.000 1.204 174 P CA 0.753 63.866 63.100 0.021 0.000 0.768 174 P CB 0.607 32.355 31.700 0.081 0.000 0.842 175 K N 1.363 121.770 120.400 0.013 0.000 2.373 175 K HA 0.036 4.354 4.320 -0.002 0.000 0.202 175 K C 0.649 177.259 176.600 0.017 0.000 1.025 175 K CA 0.181 56.480 56.287 0.020 0.000 1.115 175 K CB 0.277 32.764 32.500 -0.022 0.000 0.858 175 K HN 0.491 nan 8.250 nan 0.000 0.525 176 D N 0.347 120.755 120.400 0.015 0.000 2.349 176 D HA -0.026 4.613 4.640 -0.002 0.000 0.214 176 D C 0.389 176.758 176.300 0.115 0.000 1.063 176 D CA -0.091 53.919 54.000 0.016 0.000 0.847 176 D CB 0.203 40.972 40.800 -0.052 0.000 0.933 176 D HN -0.060 nan 8.370 nan 0.000 0.513 177 I N 1.440 122.093 120.570 0.139 0.000 2.416 177 I HA 0.090 4.259 4.170 -0.002 0.000 0.288 177 I C 1.505 177.724 176.117 0.169 0.000 1.051 177 I CA -0.254 61.140 61.300 0.156 0.000 1.375 177 I CB 1.264 39.380 38.000 0.194 0.000 1.407 177 I HN -0.141 nan 8.210 nan 0.000 0.516 178 K N 4.327 124.796 120.400 0.116 0.000 2.167 178 K HA 0.062 4.381 4.320 -0.002 0.000 0.203 178 K C -0.284 176.128 176.600 -0.313 0.000 1.052 178 K CA 1.199 57.489 56.287 0.005 0.000 0.956 178 K CB 0.181 32.597 32.500 -0.140 0.000 0.735 178 K HN 0.287 nan 8.250 nan 0.000 0.451 179 F N 0.740 120.757 119.950 0.111 0.000 2.477 179 F HA 0.445 4.971 4.527 -0.003 0.000 0.335 179 F C -0.351 175.449 175.800 -0.001 0.000 1.130 179 F CA -0.847 57.173 58.000 0.034 0.000 0.948 179 F CB 1.303 40.320 39.000 0.028 0.000 1.154 179 F HN -0.242 nan 8.300 nan 0.000 0.439 180 I N 3.198 123.796 120.570 0.048 0.000 2.569 180 I HA 0.287 4.455 4.170 -0.002 0.000 0.290 180 I C -0.573 175.357 176.117 -0.313 0.000 1.088 180 I CA -1.005 60.239 61.300 -0.094 0.000 1.047 180 I CB 1.896 39.841 38.000 -0.092 0.000 1.237 180 I HN 0.564 nan 8.210 nan 0.000 0.421 181 N N 3.930 122.248 118.700 -0.637 0.000 2.747 181 N HA -0.182 4.556 4.740 -0.002 0.000 0.249 181 N C 0.808 175.890 175.510 -0.714 0.000 1.107 181 N CA 1.521 53.721 53.050 -1.416 0.000 0.707 181 N CB -1.031 36.862 38.487 -0.989 0.000 1.054 181 N HN 1.197 nan 8.380 nan 0.000 0.555 182 G N -1.396 107.227 108.800 -0.295 0.000 2.153 182 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.252 182 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.252 182 G C -0.314 174.587 174.900 0.002 0.000 0.994 182 G CA 0.746 45.819 45.100 -0.044 0.000 0.698 182 G HN 0.588 nan 8.290 nan 0.000 0.521 183 E N -0.379 119.812 120.200 -0.014 0.000 2.293 183 E HA 0.648 4.996 4.350 -0.002 0.000 0.270 183 E C 0.269 176.846 176.600 -0.040 0.000 0.879 183 E CA -0.473 55.919 56.400 -0.014 0.000 0.756 183 E CB 1.842 31.482 29.700 -0.099 0.000 1.208 183 E HN 0.646 nan 8.360 nan 0.000 0.428 184 A N 2.357 125.060 122.820 -0.195 0.000 2.477 184 A HA 0.060 4.379 4.320 -0.002 0.000 0.246 184 A C 0.341 177.619 177.584 -0.511 0.000 1.078 184 A CA -0.198 51.412 52.037 -0.712 0.000 0.770 184 A CB -0.024 18.284 19.000 -1.153 0.000 1.011 184 A HN 0.553 nan 8.150 nan 0.000 0.494 185 N N 2.239 120.691 118.700 -0.413 0.000 3.254 185 N HA 0.129 4.868 4.740 -0.002 0.000 0.308 185 N C 0.750 176.203 175.510 -0.094 0.000 1.281 185 N CA 0.415 53.414 53.050 -0.084 0.000 1.212 185 N CB -0.074 38.483 38.487 0.117 0.000 1.478 185 N HN 0.523 nan 8.380 nan 0.000 0.548 186 V N -1.644 118.049 119.914 -0.368 0.000 3.650 186 V HA 0.445 4.563 4.120 -0.002 0.000 0.271 186 V C 1.139 177.193 176.094 -0.068 0.000 1.281 186 V CA -0.058 61.982 62.300 -0.435 0.000 1.120 186 V CB -0.599 30.726 31.823 -0.829 0.000 0.856 186 V HN 0.277 nan 8.190 nan 0.000 0.443 187 G N 1.306 110.079 108.800 -0.044 0.000 2.343 187 G HA2 0.264 4.223 3.960 -0.002 0.000 0.254 187 G HA3 0.264 4.223 3.960 -0.002 0.000 0.254 187 G C 0.350 175.259 174.900 0.014 0.000 1.277 187 G CA 0.112 45.185 45.100 -0.045 0.000 0.909 187 G HN 0.451 nan 8.290 nan 0.000 0.502 188 N N 0.157 118.874 118.700 0.028 0.000 2.727 188 N HA -0.140 4.599 4.740 -0.002 0.000 0.249 188 N C 0.100 175.672 175.510 0.103 0.000 1.048 188 N CA 0.880 53.952 53.050 0.036 0.000 0.714 188 N CB -0.755 37.712 38.487 -0.033 0.000 0.959 188 N HN 0.783 nan 8.380 nan 0.000 0.544 189 W N 1.111 122.411 121.300 0.002 0.000 2.322 189 W HA 0.088 4.747 4.660 -0.002 0.000 0.328 189 W C -0.478 176.078 176.519 0.063 0.000 1.395 189 W CA 0.644 58.031 57.345 0.070 0.000 1.267 189 W CB 0.498 30.068 29.460 0.184 0.000 1.259 189 W HN -0.026 nan 8.180 nan 0.000 0.560 190 T N 6.616 120.841 114.554 -0.548 0.000 2.840 190 T HA 0.137 4.486 4.350 -0.002 0.000 0.287 190 T C -0.586 173.796 174.700 -0.531 0.000 0.991 190 T CA -0.598 61.280 62.100 -0.371 0.000 0.964 190 T CB 1.394 70.104 68.868 -0.263 0.000 0.954 190 T HN 0.303 nan 8.240 nan 0.000 0.438 191 E N 1.597 121.648 120.200 -0.248 0.000 2.384 191 E HA 0.214 4.563 4.350 -0.002 0.000 0.266 191 E C 0.738 177.242 176.600 -0.160 0.000 1.012 191 E CA -0.096 56.209 56.400 -0.159 0.000 0.901 191 E CB 0.693 30.378 29.700 -0.024 0.000 0.967 191 E HN 0.766 nan 8.360 nan 0.000 0.435 192 T N -0.734 113.726 114.554 -0.156 0.000 2.975 192 T HA 0.369 4.718 4.350 -0.002 0.000 0.261 192 T C 0.561 175.195 174.700 -0.109 0.000 0.984 192 T CA 0.003 62.023 62.100 -0.134 0.000 0.911 192 T CB 0.806 69.572 68.868 -0.170 0.000 1.127 192 T HN 0.523 nan 8.240 nan 0.000 0.514 193 G N 0.855 109.599 108.800 -0.094 0.000 2.488 193 G HA2 0.423 4.381 3.960 -0.002 0.000 0.301 193 G HA3 0.423 4.381 3.960 -0.002 0.000 0.301 193 G C 0.463 175.341 174.900 -0.036 0.000 1.339 193 G CA 0.054 45.106 45.100 -0.079 0.000 0.803 193 G HN 0.234 nan 8.290 nan 0.000 0.482 194 S N -0.778 114.912 115.700 -0.017 0.000 2.447 194 S HA -0.043 4.425 4.470 -0.002 0.000 0.233 194 S C 1.141 175.736 174.600 -0.008 0.000 1.006 194 S CA 1.514 59.709 58.200 -0.007 0.000 0.957 194 S CB -0.007 63.194 63.200 0.002 0.000 0.773 194 S HN 0.414 nan 8.310 nan 0.000 0.507 195 N N 1.166 119.865 118.700 -0.002 0.000 2.159 195 N HA 0.157 4.896 4.740 -0.002 0.000 0.217 195 N C -0.244 175.324 175.510 0.098 0.000 1.223 195 N CA 0.708 53.777 53.050 0.032 0.000 0.896 195 N CB 1.572 40.066 38.487 0.012 0.000 1.064 195 N HN 0.714 nan 8.380 nan 0.000 0.518 196 T N -2.599 111.994 114.554 0.064 0.000 2.896 196 T HA 0.844 5.193 4.350 -0.002 0.000 0.297 196 T C 0.083 174.820 174.700 0.061 0.000 1.108 196 T CA -0.820 61.324 62.100 0.073 0.000 1.004 196 T CB 2.751 71.560 68.868 -0.099 0.000 1.159 196 T HN 0.003 nan 8.240 nan 0.000 0.499 197 G N 0.293 109.083 108.800 -0.018 0.000 2.663 197 G HA2 0.743 4.701 3.960 -0.002 0.000 0.299 197 G HA3 0.743 4.701 3.960 -0.002 0.000 0.299 197 G C -0.916 173.388 174.900 -0.992 0.000 1.372 197 G CA -0.352 44.353 45.100 -0.659 0.000 0.781 197 G HN 1.277 nan 8.290 nan 0.000 0.491 198 T N -2.495 111.322 114.554 -1.228 0.000 2.906 198 T HA 0.806 5.154 4.350 -0.002 0.000 0.295 198 T C 0.280 174.611 174.700 -0.614 0.000 1.061 198 T CA 0.048 61.715 62.100 -0.721 0.000 1.000 198 T CB 1.922 70.585 68.868 -0.342 0.000 1.103 198 T HN 1.383 nan 8.240 nan 0.000 0.486 199 G N -0.044 108.711 108.800 -0.074 0.000 3.016 199 G HA2 0.505 4.463 3.960 -0.002 0.000 0.270 199 G HA3 0.505 4.463 3.960 -0.002 0.000 0.270 199 G C 0.871 175.765 174.900 -0.010 0.000 1.352 199 G CA -0.233 44.956 45.100 0.149 0.000 1.060 199 G HN 1.049 nan 8.290 nan 0.000 0.538 200 S N -1.900 113.749 115.700 -0.086 0.000 2.522 200 S HA 0.188 4.656 4.470 -0.002 0.000 0.227 200 S C 0.203 174.611 174.600 -0.320 0.000 0.986 200 S CA 0.215 58.263 58.200 -0.253 0.000 0.929 200 S CB -0.338 62.626 63.200 -0.393 0.000 0.769 200 S HN 0.396 nan 8.310 nan 0.000 0.529 201 Y N 0.608 120.903 120.300 -0.009 0.000 2.487 201 Y HA 0.695 5.244 4.550 -0.002 0.000 0.337 201 Y C 0.969 176.860 175.900 -0.015 0.000 1.076 201 Y CA -0.777 57.310 58.100 -0.021 0.000 1.115 201 Y CB 1.746 40.186 38.460 -0.034 0.000 1.235 201 Y HN 0.203 nan 8.280 nan 0.000 0.468 202 G N -0.355 108.542 108.800 0.162 0.000 2.735 202 G HA2 0.503 4.461 3.960 -0.002 0.000 0.301 202 G HA3 0.503 4.461 3.960 -0.002 0.000 0.301 202 G C -1.409 173.519 174.900 0.048 0.000 1.279 202 G CA -0.783 44.364 45.100 0.079 0.000 1.019 202 G HN 0.422 nan 8.290 nan 0.000 0.497 203 T N -1.061 113.502 114.554 0.014 0.000 2.906 203 T HA 0.464 4.812 4.350 -0.002 0.000 0.302 203 T C -0.795 173.862 174.700 -0.071 0.000 1.002 203 T CA -0.458 61.628 62.100 -0.025 0.000 0.988 203 T CB -0.213 68.647 68.868 -0.013 0.000 0.972 203 T HN 0.598 nan 8.240 nan 0.000 0.447 204 c N 5.009 123.569 118.600 -0.067 0.000 2.376 204 c HA 0.950 5.519 4.570 -0.002 0.000 0.335 204 c C 0.412 174.448 174.090 -0.089 0.000 1.229 204 c CA -0.779 55.503 56.329 -0.079 0.000 1.867 204 c CB -0.881 41.599 42.510 -0.049 0.000 2.319 204 c HN 1.171 nan 8.230 nan 0.000 0.515 205 c N 0.478 119.016 118.600 -0.105 0.000 3.275 205 c HA 0.695 5.263 4.570 -0.002 0.000 0.340 205 c C -0.244 173.810 174.090 -0.061 0.000 1.366 205 c CA -0.646 55.635 56.329 -0.081 0.000 1.227 205 c CB 0.325 42.775 42.510 -0.101 0.000 1.512 205 c HN 0.758 nan 8.230 nan 0.000 0.461 206 S N 0.956 116.639 115.700 -0.029 0.000 2.573 206 S HA 0.438 4.906 4.470 -0.002 0.000 0.277 206 S C -0.265 174.347 174.600 0.019 0.000 1.346 206 S CA 0.176 58.385 58.200 0.014 0.000 1.034 206 S CB 0.294 63.504 63.200 0.018 0.000 0.879 206 S HN 0.867 nan 8.310 nan 0.000 0.528 207 E N 0.979 121.232 120.200 0.088 0.000 2.304 207 E HA 0.445 4.794 4.350 -0.002 0.000 0.277 207 E C -1.591 175.143 176.600 0.224 0.000 0.898 207 E CA -0.686 55.783 56.400 0.116 0.000 0.764 207 E CB 1.135 30.853 29.700 0.030 0.000 1.216 207 E HN 0.446 nan 8.360 nan 0.000 0.419 208 M N 4.471 124.201 119.600 0.217 0.000 2.043 208 M HA 0.342 4.821 4.480 -0.002 0.000 0.322 208 M C -1.695 174.808 176.300 0.338 0.000 0.962 208 M CA -0.403 55.066 55.300 0.282 0.000 0.927 208 M CB 1.199 33.917 32.600 0.196 0.000 1.466 208 M HN 0.247 nan 8.290 nan 0.000 0.412 209 D N 6.432 127.070 120.400 0.397 0.000 2.435 209 D HA 0.179 4.818 4.640 -0.002 0.000 0.230 209 D C 1.209 177.785 176.300 0.460 0.000 1.215 209 D CA 0.219 54.453 54.000 0.390 0.000 0.947 209 D CB 0.393 41.397 40.800 0.339 0.000 1.048 209 D HN 0.731 nan 8.370 nan 0.000 0.512 210 I N 0.393 121.219 120.570 0.427 0.000 2.286 210 I HA -0.097 4.071 4.170 -0.002 0.000 0.248 210 I C 0.903 177.424 176.117 0.673 0.000 1.115 210 I CA 0.909 62.490 61.300 0.468 0.000 1.392 210 I CB 0.309 38.473 38.000 0.274 0.000 1.065 210 I HN 0.352 nan 8.210 nan 0.000 0.418 211 W N 1.987 123.503 121.300 0.361 0.000 3.268 211 W HA 0.352 5.006 4.660 -0.010 0.000 0.330 211 W C -1.535 175.226 176.519 0.403 0.000 1.074 211 W CA -0.532 57.075 57.345 0.437 0.000 1.263 211 W CB 1.360 31.126 29.460 0.510 0.000 1.250 211 W HN -0.111 nan 8.180 nan 0.000 0.425 212 E N 3.877 124.087 120.200 0.017 0.000 2.218 212 E HA 0.726 5.075 4.350 -0.002 0.000 0.263 212 E C -0.640 175.730 176.600 -0.384 0.000 0.879 212 E CA -0.407 55.985 56.400 -0.014 0.000 0.762 212 E CB 2.222 32.073 29.700 0.250 0.000 1.166 212 E HN 0.427 nan 8.360 nan 0.000 0.415 213 A N 3.187 125.766 122.820 -0.400 0.000 2.586 213 A HA 0.640 4.959 4.320 -0.002 0.000 0.291 213 A C -1.514 175.945 177.584 -0.209 0.000 1.062 213 A CA -0.947 50.830 52.037 -0.434 0.000 0.666 213 A CB 1.438 19.947 19.000 -0.820 0.000 1.281 213 A HN 0.701 nan 8.150 nan 0.000 0.421 214 N N -1.086 117.507 118.700 -0.180 0.000 3.278 214 N HA 0.370 5.108 4.740 -0.002 0.000 0.307 214 N C 0.043 175.530 175.510 -0.039 0.000 1.551 214 N CA -0.185 52.799 53.050 -0.109 0.000 0.794 214 N CB 0.125 38.490 38.487 -0.203 0.000 1.770 214 N HN 0.503 nan 8.380 nan 0.000 0.612 215 N N -1.437 117.246 118.700 -0.029 0.000 2.573 215 N HA -0.093 4.645 4.740 -0.002 0.000 0.187 215 N C 0.214 175.704 175.510 -0.033 0.000 1.107 215 N CA 0.990 54.046 53.050 0.010 0.000 0.918 215 N CB -0.096 38.400 38.487 0.014 0.000 0.966 215 N HN 0.733 nan 8.380 nan 0.000 0.448 216 D N -0.901 119.444 120.400 -0.091 0.000 2.277 216 D HA 0.313 4.952 4.640 -0.002 0.000 0.209 216 D C -0.138 176.078 176.300 -0.140 0.000 0.970 216 D CA 0.677 54.601 54.000 -0.127 0.000 0.874 216 D CB 0.323 41.013 40.800 -0.183 0.000 0.982 216 D HN 0.375 nan 8.370 nan 0.000 0.504 217 A N -0.747 121.987 122.820 -0.144 0.000 2.597 217 A HA 0.758 5.077 4.320 -0.002 0.000 0.292 217 A C -1.689 175.802 177.584 -0.156 0.000 1.057 217 A CA -0.229 51.724 52.037 -0.139 0.000 0.674 217 A CB 1.249 20.105 19.000 -0.239 0.000 1.278 217 A HN 0.233 nan 8.150 nan 0.000 0.416 218 A N -0.275 122.487 122.820 -0.097 0.000 2.549 218 A HA 1.042 5.360 4.320 -0.002 0.000 0.297 218 A C -0.482 177.104 177.584 0.003 0.000 1.061 218 A CA 0.051 51.960 52.037 -0.213 0.000 0.690 218 A CB 1.368 20.186 19.000 -0.304 0.000 1.287 218 A HN 2.658 nan 8.150 nan 0.000 0.402 219 A N 0.649 123.475 122.820 0.010 0.000 2.515 219 A HA 0.865 5.183 4.320 -0.002 0.000 0.298 219 A C -0.968 176.842 177.584 0.377 0.000 1.059 219 A CA -0.507 51.666 52.037 0.227 0.000 0.698 219 A CB 0.869 20.001 19.000 0.220 0.000 1.289 219 A HN 1.938 nan 8.150 nan 0.000 0.404 220 F N -0.283 119.843 119.950 0.293 0.000 2.520 220 F HA 0.881 5.403 4.527 -0.008 0.000 0.322 220 F C -0.425 175.533 175.800 0.264 0.000 1.103 220 F CA -0.604 57.577 58.000 0.302 0.000 0.926 220 F CB 2.385 41.577 39.000 0.319 0.000 1.154 220 F HN 0.320 nan 8.300 nan 0.000 0.453 221 T N 4.125 118.870 114.554 0.318 0.000 3.355 221 T HA 0.310 4.659 4.350 -0.002 0.000 0.324 221 T C -3.078 171.741 174.700 0.198 0.000 0.932 221 T CA -1.074 61.105 62.100 0.133 0.000 1.032 221 T CB 1.655 70.590 68.868 0.112 0.000 1.027 221 T HN 0.416 nan 8.240 nan 0.000 0.456 222 P HA 0.224 nan 4.420 nan 0.000 0.275 222 P C -0.841 176.563 177.300 0.173 0.000 1.227 222 P CA -0.287 62.985 63.100 0.287 0.000 0.781 222 P CB 0.596 32.543 31.700 0.411 0.000 0.906 223 H N 2.908 122.139 119.070 0.268 0.000 2.854 223 H HA 0.266 4.821 4.556 -0.001 0.000 0.275 223 H C -2.253 173.167 175.328 0.153 0.000 1.198 223 H CA -1.726 54.458 56.048 0.227 0.000 1.489 223 H CB 1.614 31.450 29.762 0.122 0.000 1.519 223 H HN 0.338 nan 8.280 nan 0.000 0.503 224 P HA 0.151 nan 4.420 nan 0.000 0.277 224 P C -0.097 177.240 177.300 0.063 0.000 1.240 224 P CA -0.260 62.885 63.100 0.075 0.000 0.798 224 P CB 1.232 32.891 31.700 -0.069 0.000 0.979 225 c N 0.800 119.417 118.600 0.028 0.000 2.667 225 c HA 0.395 4.964 4.570 -0.002 0.000 0.323 225 c C 2.137 176.226 174.090 -0.003 0.000 1.214 225 c CA -0.027 56.309 56.329 0.013 0.000 1.721 225 c CB 1.282 43.792 42.510 0.000 0.000 2.275 225 c HN 0.689 nan 8.230 nan 0.000 0.491 226 T N -1.641 112.911 114.554 -0.003 0.000 3.035 226 T HA -0.012 4.337 4.350 -0.002 0.000 0.268 226 T C 0.733 175.428 174.700 -0.008 0.000 1.109 226 T CA 1.194 63.290 62.100 -0.006 0.000 1.119 226 T CB -0.665 68.203 68.868 0.001 0.000 0.900 226 T HN 0.856 nan 8.240 nan 0.000 0.503 227 T N 1.243 115.792 114.554 -0.010 0.000 2.849 227 T HA 0.516 4.864 4.350 -0.002 0.000 0.276 227 T C 0.087 174.778 174.700 -0.015 0.000 0.971 227 T CA -0.455 61.638 62.100 -0.012 0.000 0.949 227 T CB 1.318 70.179 68.868 -0.012 0.000 1.093 227 T HN 0.352 nan 8.240 nan 0.000 0.545 228 T N -1.939 112.605 114.554 -0.016 0.000 2.892 228 T HA 0.654 5.002 4.350 -0.002 0.000 0.311 228 T C 0.445 175.132 174.700 -0.022 0.000 1.033 228 T CA 0.038 62.126 62.100 -0.019 0.000 0.991 228 T CB 0.179 69.036 68.868 -0.018 0.000 0.981 228 T HN 1.856 nan 8.240 nan 0.000 0.457 229 G N 2.287 111.071 108.800 -0.028 0.000 2.728 229 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.294 229 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.294 229 G C -0.635 174.249 174.900 -0.027 0.000 1.342 229 G CA -0.683 44.398 45.100 -0.030 0.000 0.866 229 G HN 0.983 nan 8.290 nan 0.000 0.534 230 Q N 0.460 120.250 119.800 -0.018 0.000 2.271 230 Q HA 0.454 4.792 4.340 -0.002 0.000 0.273 230 Q C -0.465 175.549 176.000 0.022 0.000 1.051 230 Q CA 0.893 56.690 55.803 -0.009 0.000 0.901 230 Q CB 0.113 28.862 28.738 0.019 0.000 1.174 230 Q HN 0.620 nan 8.270 nan 0.000 0.385 231 T N 5.512 120.063 114.554 -0.005 0.000 2.879 231 T HA 0.336 4.684 4.350 -0.002 0.000 0.290 231 T C -0.371 174.316 174.700 -0.023 0.000 0.993 231 T CA -0.615 61.485 62.100 -0.000 0.000 0.975 231 T CB 1.272 70.135 68.868 -0.007 0.000 0.981 231 T HN 0.549 nan 8.240 nan 0.000 0.439 232 R N 1.842 122.314 120.500 -0.046 0.000 2.438 232 R HA 0.522 4.861 4.340 -0.002 0.000 0.287 232 R C -0.054 176.234 176.300 -0.020 0.000 1.077 232 R CA -0.426 55.625 56.100 -0.082 0.000 1.034 232 R CB 0.045 30.203 30.300 -0.237 0.000 0.993 232 R HN 0.879 nan 8.270 nan 0.000 0.459 233 c N 1.722 120.348 118.600 0.043 0.000 2.614 233 c HA 0.891 5.459 4.570 -0.002 0.000 0.320 233 c C -0.264 173.934 174.090 0.181 0.000 1.200 233 c CA -0.828 55.547 56.329 0.077 0.000 1.700 233 c CB 1.359 43.887 42.510 0.030 0.000 2.275 233 c HN 0.881 nan 8.230 nan 0.000 0.492 234 S N 1.318 117.099 115.700 0.135 0.000 2.595 234 S HA 0.927 5.395 4.470 -0.002 0.000 0.281 234 S C 0.293 174.901 174.600 0.014 0.000 1.117 234 S CA 0.393 58.641 58.200 0.080 0.000 0.873 234 S CB 0.963 64.214 63.200 0.085 0.000 1.108 234 S HN 2.993 nan 8.310 nan 0.000 0.477 235 G N 1.969 110.754 108.800 -0.026 0.000 2.574 235 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.286 235 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.286 235 G C 0.085 174.968 174.900 -0.028 0.000 1.212 235 G CA 0.787 45.869 45.100 -0.030 0.000 0.979 235 G HN 0.814 nan 8.290 nan 0.000 0.557 236 D N 0.715 121.100 120.400 -0.026 0.000 2.363 236 D HA 0.145 4.783 4.640 -0.002 0.000 0.220 236 D C 1.923 178.201 176.300 -0.037 0.000 0.994 236 D CA 0.866 54.845 54.000 -0.034 0.000 0.890 236 D CB -0.083 40.697 40.800 -0.033 0.000 0.906 236 D HN 0.356 nan 8.370 nan 0.000 0.530 237 D N -0.937 119.449 120.400 -0.023 0.000 2.218 237 D HA -0.096 4.542 4.640 -0.002 0.000 0.204 237 D C 1.560 177.841 176.300 -0.033 0.000 0.976 237 D CA 0.566 54.552 54.000 -0.022 0.000 0.853 237 D CB -0.107 40.691 40.800 -0.003 0.000 0.939 237 D HN 0.273 nan 8.370 nan 0.000 0.481 238 c N 0.946 119.529 118.600 -0.029 0.000 2.500 238 c HA 0.341 4.910 4.570 -0.002 0.000 0.273 238 c C 1.378 175.430 174.090 -0.062 0.000 1.428 238 c CA -0.781 55.527 56.329 -0.036 0.000 1.766 238 c CB -1.170 41.326 42.510 -0.023 0.000 1.817 238 c HN 0.226 nan 8.230 nan 0.000 0.543 239 A N 1.262 124.036 122.820 -0.076 0.000 2.477 239 A HA 0.294 4.613 4.320 -0.002 0.000 0.246 239 A C 0.599 178.096 177.584 -0.145 0.000 1.078 239 A CA -0.058 51.919 52.037 -0.101 0.000 0.770 239 A CB 0.032 18.970 19.000 -0.103 0.000 1.011 239 A HN 0.645 nan 8.150 nan 0.000 0.494 240 R N 2.498 122.909 120.500 -0.148 0.000 2.494 240 R HA -0.074 4.264 4.340 -0.002 0.000 0.291 240 R C 0.417 176.510 176.300 -0.345 0.000 0.953 240 R CA 0.981 56.968 56.100 -0.188 0.000 1.098 240 R CB -0.163 30.051 30.300 -0.143 0.000 0.911 240 R HN 0.981 nan 8.270 nan 0.000 0.407 241 N N 0.611 119.069 118.700 -0.404 0.000 2.282 241 N HA -0.291 4.448 4.740 -0.002 0.000 0.222 241 N C 1.098 176.072 175.510 -0.894 0.000 0.937 241 N CA 2.731 55.310 53.050 -0.785 0.000 2.775 241 N CB -1.354 36.247 38.487 -1.476 0.000 0.817 241 N HN 0.810 nan 8.380 nan 0.000 0.463 242 T N -2.169 111.945 114.554 -0.733 0.000 3.043 242 T HA 0.306 4.655 4.350 -0.002 0.000 0.263 242 T C 1.341 175.916 174.700 -0.209 0.000 1.094 242 T CA 1.195 63.009 62.100 -0.477 0.000 1.127 242 T CB -0.159 68.517 68.868 -0.319 0.000 0.905 242 T HN 0.517 nan 8.240 nan 0.000 0.490 243 G N 1.258 109.947 108.800 -0.186 0.000 2.783 243 G HA2 0.447 4.405 3.960 -0.002 0.000 0.182 243 G HA3 0.447 4.405 3.960 -0.002 0.000 0.182 243 G C 0.872 175.730 174.900 -0.069 0.000 1.516 243 G CA -0.444 44.597 45.100 -0.099 0.000 1.079 243 G HN 0.333 nan 8.290 nan 0.000 0.573 244 L N -0.725 120.469 121.223 -0.049 0.000 2.201 244 L HA 0.079 4.418 4.340 -0.002 0.000 0.212 244 L C 0.583 177.439 176.870 -0.023 0.000 1.105 244 L CA 0.245 55.068 54.840 -0.028 0.000 0.775 244 L CB -0.351 41.694 42.059 -0.023 0.000 0.913 244 L HN 0.146 nan 8.230 nan 0.000 0.440 245 c N -0.633 117.944 118.600 -0.039 0.000 2.561 245 c HA 0.281 4.850 4.570 -0.002 0.000 0.319 245 c C 0.218 174.307 174.090 -0.001 0.000 1.198 245 c CA -1.189 55.133 56.329 -0.012 0.000 1.665 245 c CB 1.691 44.187 42.510 -0.023 0.000 2.258 245 c HN 0.209 nan 8.230 nan 0.000 0.493 246 D N 0.958 121.411 120.400 0.088 0.000 2.435 246 D HA 0.277 4.916 4.640 -0.002 0.000 0.230 246 D C 1.185 177.622 176.300 0.228 0.000 1.215 246 D CA 0.193 54.294 54.000 0.169 0.000 0.947 246 D CB 0.553 41.514 40.800 0.267 0.000 1.048 246 D HN 0.741 nan 8.370 nan 0.000 0.512 247 G N 3.120 111.977 108.800 0.095 0.000 2.422 247 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.218 247 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.218 247 G C 1.191 176.217 174.900 0.210 0.000 1.140 247 G CA 0.216 45.367 45.100 0.086 0.000 0.775 247 G HN 0.421 nan 8.290 nan 0.000 0.545 248 D N 0.443 120.960 120.400 0.194 0.000 2.149 248 D HA 0.210 4.849 4.640 -0.002 0.000 0.201 248 D C 1.817 178.157 176.300 0.067 0.000 0.972 248 D CA 1.208 55.307 54.000 0.166 0.000 0.835 248 D CB -0.234 40.701 40.800 0.225 0.000 0.966 248 D HN 0.492 nan 8.370 nan 0.000 0.476 249 G N -0.332 108.457 108.800 -0.018 0.000 2.782 249 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.228 249 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.228 249 G C -0.348 174.429 174.900 -0.205 0.000 1.372 249 G CA -0.365 44.491 45.100 -0.407 0.000 0.862 249 G HN 0.518 nan 8.290 nan 0.000 0.547 250 c N 2.341 120.707 118.600 -0.390 0.000 2.291 250 c HA 0.680 5.248 4.570 -0.002 0.000 0.322 250 c C -0.058 173.895 174.090 -0.229 0.000 1.205 250 c CA -0.249 55.797 56.329 -0.471 0.000 1.495 250 c CB -0.800 40.998 42.510 -1.187 0.000 2.127 250 c HN 0.922 nan 8.230 nan 0.000 0.452 251 D N 3.178 123.533 120.400 -0.075 0.000 2.181 251 D HA 0.302 4.941 4.640 -0.002 0.000 0.248 251 D C -1.019 175.318 176.300 0.061 0.000 1.020 251 D CA -0.491 53.506 54.000 -0.004 0.000 0.891 251 D CB 1.516 42.358 40.800 0.070 0.000 1.187 251 D HN 0.535 nan 8.370 nan 0.000 0.443 252 F N 1.797 121.586 119.950 -0.269 0.000 2.430 252 F HA 0.224 4.765 4.527 0.024 0.000 0.362 252 F C -0.649 175.095 175.800 -0.094 0.000 1.103 252 F CA -0.917 56.913 58.000 -0.284 0.000 1.045 252 F CB 1.012 39.496 39.000 -0.859 0.000 1.276 252 F HN 0.254 nan 8.300 nan 0.000 0.444 253 N N 3.310 122.100 118.700 0.150 0.000 2.407 253 N HA 0.175 4.913 4.740 -0.002 0.000 0.277 253 N C 0.229 175.870 175.510 0.219 0.000 0.995 253 N CA -0.198 52.999 53.050 0.246 0.000 0.903 253 N CB 2.015 40.595 38.487 0.154 0.000 1.218 253 N HN 0.528 nan 8.380 nan 0.000 0.487 254 S N 2.676 118.618 115.700 0.403 0.000 2.382 254 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 254 S C 1.352 176.088 174.600 0.227 0.000 1.027 254 S CA 0.770 59.189 58.200 0.366 0.000 0.991 254 S CB -0.336 63.150 63.200 0.477 0.000 0.823 254 S HN 0.660 nan 8.310 nan 0.000 0.469 255 F N 2.296 122.315 119.950 0.115 0.000 2.084 255 F HA -0.008 4.517 4.527 -0.004 0.000 0.296 255 F C 2.453 178.258 175.800 0.009 0.000 1.111 255 F CA 1.461 59.494 58.000 0.056 0.000 1.224 255 F CB -0.337 38.683 39.000 0.033 0.000 0.991 255 F HN -0.013 nan 8.300 nan 0.000 0.471 256 R N -0.366 120.311 120.500 0.295 0.000 2.105 256 R HA -0.175 4.163 4.340 -0.002 0.000 0.239 256 R C 1.673 178.008 176.300 0.059 0.000 1.135 256 R CA 1.519 57.689 56.100 0.116 0.000 0.967 256 R CB -0.158 30.161 30.300 0.031 0.000 0.861 256 R HN 0.201 nan 8.270 nan 0.000 0.442 257 M N -0.476 119.136 119.600 0.021 0.000 2.628 257 M HA 0.169 4.648 4.480 -0.002 0.000 0.232 257 M C 0.961 177.255 176.300 -0.010 0.000 1.128 257 M CA 0.822 56.111 55.300 -0.018 0.000 1.040 257 M CB 0.118 32.514 32.600 -0.341 0.000 1.608 257 M HN 0.475 nan 8.290 nan 0.000 0.507 258 G N 0.442 109.214 108.800 -0.048 0.000 2.148 258 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.203 258 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.203 258 G C -0.224 174.607 174.900 -0.115 0.000 0.993 258 G CA 0.003 45.049 45.100 -0.089 0.000 0.661 258 G HN 0.439 nan 8.290 nan 0.000 0.518 259 D N 0.405 120.742 120.400 -0.105 0.000 2.446 259 D HA 0.410 5.049 4.640 -0.002 0.000 0.251 259 D C 1.224 177.456 176.300 -0.113 0.000 1.137 259 D CA -0.562 53.399 54.000 -0.065 0.000 0.890 259 D CB 0.530 41.347 40.800 0.027 0.000 1.071 259 D HN 0.253 nan 8.370 nan 0.000 0.528 260 K N 0.837 121.075 120.400 -0.270 0.000 2.487 260 K HA 0.032 4.350 4.320 -0.002 0.000 0.192 260 K C 1.086 177.696 176.600 0.016 0.000 1.027 260 K CA 0.577 56.627 56.287 -0.395 0.000 1.054 260 K CB 0.474 32.623 32.500 -0.585 0.000 0.824 260 K HN 0.359 nan 8.250 nan 0.000 0.510 261 T N -2.720 111.867 114.554 0.055 0.000 3.091 261 T HA 0.096 4.445 4.350 -0.002 0.000 0.277 261 T C 1.010 175.772 174.700 0.104 0.000 0.996 261 T CA -0.523 61.622 62.100 0.075 0.000 0.897 261 T CB -0.213 68.678 68.868 0.039 0.000 1.109 261 T HN 0.046 nan 8.240 nan 0.000 0.534 262 F N 1.968 121.922 119.950 0.007 0.000 2.149 262 F HA 0.515 5.041 4.527 -0.003 0.000 0.294 262 F C 0.371 176.130 175.800 -0.069 0.000 1.095 262 F CA -0.082 57.909 58.000 -0.015 0.000 1.276 262 F CB 0.194 39.211 39.000 0.028 0.000 1.023 262 F HN 0.202 nan 8.300 nan 0.000 0.480 263 L N 0.623 121.777 121.223 -0.116 0.000 2.409 263 L HA 0.688 5.027 4.340 -0.002 0.000 0.272 263 L C -0.507 176.305 176.870 -0.096 0.000 0.980 263 L CA 0.166 54.840 54.840 -0.277 0.000 0.826 263 L CB 1.434 43.407 42.059 -0.144 0.000 1.268 263 L HN 0.359 nan 8.230 nan 0.000 0.407 264 G N 3.104 111.816 108.800 -0.147 0.000 2.356 264 G HA2 0.058 4.017 3.960 -0.002 0.000 0.288 264 G HA3 0.058 4.017 3.960 -0.002 0.000 0.288 264 G C -1.805 173.049 174.900 -0.075 0.000 1.302 264 G CA -1.123 43.936 45.100 -0.068 0.000 0.887 264 G HN 0.519 nan 8.290 nan 0.000 0.521 265 K N 0.486 120.860 120.400 -0.043 0.000 2.436 265 K HA 0.409 4.727 4.320 -0.002 0.000 0.282 265 K C 1.249 177.822 176.600 -0.046 0.000 1.044 265 K CA 0.982 57.247 56.287 -0.037 0.000 1.028 265 K CB 0.754 33.239 32.500 -0.024 0.000 0.919 265 K HN 2.039 nan 8.250 nan 0.000 0.474 266 G N 2.629 111.395 108.800 -0.057 0.000 2.155 266 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.257 266 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.257 266 G C 0.257 175.110 174.900 -0.078 0.000 0.983 266 G CA 0.098 45.164 45.100 -0.058 0.000 0.676 266 G HN 0.402 nan 8.290 nan 0.000 0.528 267 M N -0.805 118.725 119.600 -0.116 0.000 2.310 267 M HA 0.402 4.881 4.480 -0.002 0.000 0.241 267 M C 2.023 178.191 176.300 -0.219 0.000 1.162 267 M CA 0.286 55.499 55.300 -0.145 0.000 0.958 267 M CB -0.926 31.585 32.600 -0.149 0.000 1.348 267 M HN -0.017 nan 8.290 nan 0.000 0.541 268 T N 0.750 115.141 114.554 -0.271 0.000 2.684 268 T HA -0.027 4.321 4.350 -0.002 0.000 0.267 268 T C 0.725 175.137 174.700 -0.480 0.000 1.036 268 T CA 1.069 62.979 62.100 -0.317 0.000 1.148 268 T CB -0.104 68.603 68.868 -0.267 0.000 0.863 268 T HN 0.368 nan 8.240 nan 0.000 0.436 269 V N 3.001 122.447 119.914 -0.779 0.000 2.334 269 V HA 0.253 4.372 4.120 -0.002 0.000 0.267 269 V C -0.314 175.401 176.094 -0.631 0.000 1.040 269 V CA -1.010 60.758 62.300 -0.887 0.000 0.866 269 V CB 1.074 32.066 31.823 -1.385 0.000 1.019 269 V HN 0.276 nan 8.190 nan 0.000 0.468 270 D N 4.017 124.161 120.400 -0.426 0.000 2.393 270 D HA 0.102 4.740 4.640 -0.002 0.000 0.232 270 D C 1.409 177.647 176.300 -0.103 0.000 1.192 270 D CA -0.124 53.747 54.000 -0.214 0.000 0.882 270 D CB 1.507 42.232 40.800 -0.126 0.000 1.038 270 D HN 0.637 nan 8.370 nan 0.000 0.499 271 T N -0.364 114.158 114.554 -0.053 0.000 3.160 271 T HA -0.086 4.263 4.350 -0.002 0.000 0.257 271 T C 1.550 176.322 174.700 0.120 0.000 1.147 271 T CA 0.541 62.727 62.100 0.143 0.000 1.064 271 T CB -0.250 68.695 68.868 0.128 0.000 0.949 271 T HN 0.240 nan 8.240 nan 0.000 0.526 272 S N -0.003 115.728 115.700 0.052 0.000 2.562 272 S HA 0.236 4.705 4.470 -0.002 0.000 0.221 272 S C 0.457 175.086 174.600 0.049 0.000 0.975 272 S CA -0.445 57.777 58.200 0.037 0.000 0.918 272 S CB -0.209 62.996 63.200 0.008 0.000 0.772 272 S HN 0.584 nan 8.310 nan 0.000 0.531 273 K N 0.887 121.338 120.400 0.085 0.000 2.444 273 K HA 0.573 4.892 4.320 -0.002 0.000 0.252 273 K C -3.269 173.416 176.600 0.142 0.000 0.993 273 K CA -2.642 53.694 56.287 0.080 0.000 0.847 273 K CB 1.348 33.882 32.500 0.057 0.000 1.340 273 K HN -0.088 nan 8.250 nan 0.000 0.446 274 P HA 0.097 nan 4.420 nan 0.000 0.269 274 P C -1.178 176.187 177.300 0.108 0.000 1.215 274 P CA -0.034 63.062 63.100 -0.006 0.000 0.780 274 P CB 0.251 31.926 31.700 -0.042 0.000 0.898 275 F N -2.473 117.430 119.950 -0.078 0.000 2.711 275 F HA 0.672 5.197 4.527 -0.003 0.000 0.313 275 F C -0.974 174.720 175.800 -0.178 0.000 1.141 275 F CA -0.980 56.959 58.000 -0.103 0.000 0.941 275 F CB 0.641 39.587 39.000 -0.090 0.000 1.349 275 F HN -0.015 nan 8.300 nan 0.000 0.464 276 T N 1.609 116.176 114.554 0.023 0.000 2.859 276 T HA 0.652 5.001 4.350 -0.002 0.000 0.281 276 T C -1.025 173.539 174.700 -0.227 0.000 1.005 276 T CA -0.573 61.398 62.100 -0.215 0.000 1.025 276 T CB 1.695 70.469 68.868 -0.156 0.000 0.977 276 T HN 0.556 nan 8.240 nan 0.000 0.458 277 V N 3.867 123.397 119.914 -0.639 0.000 2.407 277 V HA 0.435 4.554 4.120 -0.002 0.000 0.291 277 V C -0.293 175.441 176.094 -0.600 0.000 1.018 277 V CA -0.749 61.127 62.300 -0.707 0.000 0.842 277 V CB 1.673 32.770 31.823 -1.210 0.000 0.996 277 V HN 0.693 nan 8.190 nan 0.000 0.426 278 V N 3.973 123.570 119.914 -0.528 0.000 2.483 278 V HA 0.632 4.751 4.120 -0.002 0.000 0.295 278 V C 0.173 176.054 176.094 -0.354 0.000 1.035 278 V CA -0.210 61.854 62.300 -0.394 0.000 0.896 278 V CB 2.122 33.605 31.823 -0.567 0.000 0.986 278 V HN 0.925 nan 8.190 nan 0.000 0.447 279 T N 5.042 119.486 114.554 -0.184 0.000 2.881 279 T HA 0.505 4.854 4.350 -0.002 0.000 0.291 279 T C -0.760 173.718 174.700 -0.370 0.000 0.990 279 T CA -0.600 61.300 62.100 -0.333 0.000 0.976 279 T CB 1.359 70.091 68.868 -0.227 0.000 0.970 279 T HN 0.696 nan 8.240 nan 0.000 0.438 280 Q N 1.919 121.435 119.800 -0.474 0.000 2.337 280 Q HA 0.543 4.882 4.340 -0.002 0.000 0.266 280 Q C -1.256 174.482 176.000 -0.437 0.000 1.023 280 Q CA -0.731 54.898 55.803 -0.290 0.000 0.829 280 Q CB 2.114 30.792 28.738 -0.100 0.000 1.306 280 Q HN 0.592 nan 8.270 nan 0.000 0.449 281 F N 2.446 122.450 119.950 0.090 0.000 2.307 281 F HA 0.308 4.845 4.527 0.017 0.000 0.369 281 F C -0.650 175.199 175.800 0.081 0.000 1.076 281 F CA -0.739 57.318 58.000 0.094 0.000 1.149 281 F CB 0.527 39.589 39.000 0.103 0.000 1.410 281 F HN 0.267 nan 8.300 nan 0.000 0.481 282 L N 2.383 123.707 121.223 0.168 0.000 2.350 282 L HA 0.519 4.858 4.340 -0.002 0.000 0.275 282 L C 0.672 177.621 176.870 0.130 0.000 1.099 282 L CA -0.135 54.779 54.840 0.124 0.000 0.808 282 L CB 1.368 43.472 42.059 0.076 0.000 1.149 282 L HN 0.578 nan 8.230 nan 0.000 0.442 283 T N -2.136 112.481 114.554 0.106 0.000 2.945 283 T HA 0.263 4.611 4.350 -0.002 0.000 0.286 283 T C 1.052 175.794 174.700 0.070 0.000 1.025 283 T CA -0.655 61.499 62.100 0.090 0.000 1.039 283 T CB 1.066 69.981 68.868 0.079 0.000 1.068 283 T HN 0.619 nan 8.240 nan 0.000 0.497 284 N N 1.305 120.043 118.700 0.064 0.000 2.272 284 N HA -0.168 4.570 4.740 -0.002 0.000 0.185 284 N C 0.590 176.126 175.510 0.044 0.000 1.014 284 N CA 1.784 54.866 53.050 0.053 0.000 0.870 284 N CB -0.512 38.004 38.487 0.049 0.000 0.975 284 N HN 0.857 nan 8.380 nan 0.000 0.433 285 D N -1.469 118.956 120.400 0.042 0.000 2.501 285 D HA 0.075 4.713 4.640 -0.002 0.000 0.224 285 D C -0.353 175.969 176.300 0.036 0.000 1.202 285 D CA -0.613 53.409 54.000 0.035 0.000 0.829 285 D CB -0.578 40.240 40.800 0.030 0.000 1.023 285 D HN -0.035 nan 8.370 nan 0.000 0.499 286 N N 0.323 119.049 118.700 0.044 0.000 2.708 286 N HA -0.162 4.576 4.740 -0.002 0.000 0.249 286 N C -0.404 175.132 175.510 0.043 0.000 1.097 286 N CA 1.611 54.688 53.050 0.045 0.000 0.710 286 N CB -2.040 36.469 38.487 0.037 0.000 1.032 286 N HN 0.706 nan 8.380 nan 0.000 0.551 287 T N -4.712 109.868 114.554 0.043 0.000 2.940 287 T HA 0.563 4.912 4.350 -0.002 0.000 0.288 287 T C 1.208 175.936 174.700 0.046 0.000 1.045 287 T CA -0.112 62.012 62.100 0.040 0.000 1.018 287 T CB 1.807 70.694 68.868 0.031 0.000 1.151 287 T HN 0.069 nan 8.240 nan 0.000 0.529 288 S N -0.775 114.950 115.700 0.041 0.000 2.607 288 S HA 0.002 4.470 4.470 -0.002 0.000 0.224 288 S C 1.503 176.121 174.600 0.031 0.000 0.969 288 S CA 0.594 58.817 58.200 0.040 0.000 0.927 288 S CB -1.100 62.122 63.200 0.037 0.000 0.772 288 S HN 1.010 nan 8.310 nan 0.000 0.533 289 T N -2.594 111.977 114.554 0.028 0.000 3.023 289 T HA 0.425 4.773 4.350 -0.002 0.000 0.253 289 T C 1.066 175.783 174.700 0.027 0.000 1.038 289 T CA 0.137 62.251 62.100 0.023 0.000 0.962 289 T CB -0.057 68.822 68.868 0.018 0.000 1.018 289 T HN 0.372 nan 8.240 nan 0.000 0.521 290 G N 1.109 109.930 108.800 0.035 0.000 2.611 290 G HA2 0.439 4.397 3.960 -0.002 0.000 0.273 290 G HA3 0.439 4.397 3.960 -0.002 0.000 0.273 290 G C -0.552 174.375 174.900 0.045 0.000 1.305 290 G CA -0.458 44.665 45.100 0.039 0.000 1.010 290 G HN 0.297 nan 8.290 nan 0.000 0.509 291 T N 0.633 115.217 114.554 0.049 0.000 2.771 291 T HA 0.255 4.603 4.350 -0.002 0.000 0.291 291 T C 0.286 175.032 174.700 0.077 0.000 0.954 291 T CA -0.332 61.801 62.100 0.054 0.000 1.045 291 T CB 1.303 70.200 68.868 0.048 0.000 0.917 291 T HN 0.399 nan 8.240 nan 0.000 0.484 292 L N 4.569 125.847 121.223 0.092 0.000 2.628 292 L HA 0.076 4.415 4.340 -0.002 0.000 0.274 292 L C 1.214 178.166 176.870 0.135 0.000 1.209 292 L CA 0.963 55.883 54.840 0.134 0.000 0.930 292 L CB 0.294 42.450 42.059 0.161 0.000 1.183 292 L HN 0.793 nan 8.230 nan 0.000 0.492 293 S N 2.189 117.969 115.700 0.134 0.000 2.593 293 S HA 0.312 4.781 4.470 -0.002 0.000 0.235 293 S C 0.332 175.008 174.600 0.126 0.000 1.059 293 S CA -0.105 58.167 58.200 0.120 0.000 0.953 293 S CB 0.131 63.385 63.200 0.090 0.000 0.897 293 S HN 0.709 nan 8.310 nan 0.000 0.507 294 E N 0.113 120.390 120.200 0.129 0.000 2.363 294 E HA 0.492 4.841 4.350 -0.002 0.000 0.281 294 E C -1.987 174.670 176.600 0.096 0.000 0.953 294 E CA -0.666 55.794 56.400 0.101 0.000 0.778 294 E CB 1.689 31.424 29.700 0.059 0.000 1.220 294 E HN 0.342 nan 8.360 nan 0.000 0.431 295 I N 4.216 124.837 120.570 0.084 0.000 2.354 295 I HA 0.438 4.606 4.170 -0.002 0.000 0.286 295 I C 0.081 176.166 176.117 -0.053 0.000 1.007 295 I CA -0.611 60.692 61.300 0.004 0.000 1.167 295 I CB 1.251 39.346 38.000 0.158 0.000 1.320 295 I HN 0.291 nan 8.210 nan 0.000 0.458 296 R N 4.236 124.623 120.500 -0.187 0.000 2.573 296 R HA 0.710 5.049 4.340 -0.002 0.000 0.272 296 R C -0.444 175.618 176.300 -0.398 0.000 1.009 296 R CA -1.010 54.958 56.100 -0.219 0.000 1.059 296 R CB 1.695 31.902 30.300 -0.156 0.000 1.112 296 R HN 0.386 nan 8.270 nan 0.000 0.517 297 R N 2.033 122.273 120.500 -0.433 0.000 2.575 297 R HA 0.470 4.808 4.340 -0.002 0.000 0.293 297 R C -1.585 174.425 176.300 -0.483 0.000 0.983 297 R CA -0.327 55.407 56.100 -0.610 0.000 0.887 297 R CB 0.934 30.743 30.300 -0.817 0.000 1.184 297 R HN 0.613 nan 8.270 nan 0.000 0.445 298 I N 4.598 124.836 120.570 -0.552 0.000 2.608 298 I HA 0.429 4.598 4.170 -0.002 0.000 0.295 298 I C -0.863 174.903 176.117 -0.584 0.000 1.049 298 I CA -1.042 59.998 61.300 -0.434 0.000 1.063 298 I CB 1.948 39.720 38.000 -0.380 0.000 1.248 298 I HN 0.586 nan 8.210 nan 0.000 0.424 299 Y N 5.126 125.352 120.300 -0.123 0.000 2.528 299 Y HA 0.708 5.253 4.550 -0.009 0.000 0.335 299 Y C -0.135 175.686 175.900 -0.133 0.000 1.093 299 Y CA -0.819 57.213 58.100 -0.113 0.000 1.134 299 Y CB 1.799 40.218 38.460 -0.068 0.000 1.253 299 Y HN 0.228 nan 8.280 nan 0.000 0.478 300 I N 1.842 122.447 120.570 0.058 0.000 2.534 300 I HA 0.385 4.553 4.170 -0.002 0.000 0.288 300 I C -1.151 175.000 176.117 0.056 0.000 1.077 300 I CA -0.663 60.645 61.300 0.014 0.000 1.051 300 I CB 2.232 40.205 38.000 -0.046 0.000 1.234 300 I HN 0.518 nan 8.210 nan 0.000 0.425 301 Q N 4.623 124.441 119.800 0.030 0.000 2.309 301 Q HA 0.322 4.661 4.340 -0.002 0.000 0.273 301 Q C -0.278 175.728 176.000 0.010 0.000 1.040 301 Q CA -0.570 55.254 55.803 0.034 0.000 0.834 301 Q CB 1.665 30.401 28.738 -0.002 0.000 1.345 301 Q HN 0.620 nan 8.270 nan 0.000 0.414 302 N N 2.125 120.834 118.700 0.015 0.000 2.721 302 N HA -0.244 4.495 4.740 -0.002 0.000 0.249 302 N C 0.442 175.958 175.510 0.009 0.000 1.072 302 N CA 2.146 55.200 53.050 0.008 0.000 0.710 302 N CB -1.138 37.348 38.487 -0.001 0.000 0.993 302 N HN 1.080 nan 8.380 nan 0.000 0.547 303 G N -1.146 107.662 108.800 0.014 0.000 2.189 303 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.267 303 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.267 303 G C 0.093 175.007 174.900 0.023 0.000 0.975 303 G CA 0.841 45.952 45.100 0.020 0.000 0.644 303 G HN 0.735 nan 8.290 nan 0.000 0.537 304 K N 0.793 121.203 120.400 0.017 0.000 2.227 304 K HA 0.526 4.844 4.320 -0.002 0.000 0.280 304 K C 0.359 176.976 176.600 0.028 0.000 1.041 304 K CA -0.637 55.662 56.287 0.020 0.000 0.905 304 K CB 0.959 33.462 32.500 0.006 0.000 1.068 304 K HN -0.003 nan 8.250 nan 0.000 0.470 305 V N 6.832 126.772 119.914 0.043 0.000 2.455 305 V HA 0.196 4.315 4.120 -0.002 0.000 0.273 305 V C 0.156 176.286 176.094 0.060 0.000 1.045 305 V CA -0.189 62.141 62.300 0.050 0.000 0.976 305 V CB 0.484 32.355 31.823 0.080 0.000 0.993 305 V HN 0.645 nan 8.190 nan 0.000 0.475 306 I N 5.303 125.922 120.570 0.081 0.000 2.411 306 I HA 0.336 4.505 4.170 -0.002 0.000 0.284 306 I C 0.299 176.536 176.117 0.200 0.000 1.012 306 I CA -0.334 61.053 61.300 0.146 0.000 1.119 306 I CB 1.497 39.581 38.000 0.141 0.000 1.261 306 I HN 0.604 nan 8.210 nan 0.000 0.448 307 Q N 3.376 123.268 119.800 0.154 0.000 2.417 307 Q HA 0.153 4.491 4.340 -0.002 0.000 0.241 307 Q C -0.046 176.044 176.000 0.149 0.000 1.008 307 Q CA -0.529 55.331 55.803 0.096 0.000 0.901 307 Q CB 0.767 29.528 28.738 0.038 0.000 1.259 307 Q HN 0.441 nan 8.270 nan 0.000 0.489 308 N N 0.447 119.161 118.700 0.023 0.000 2.416 308 N HA -0.053 4.686 4.740 -0.002 0.000 0.246 308 N C -0.718 174.581 175.510 -0.352 0.000 1.260 308 N CA 0.160 53.157 53.050 -0.089 0.000 0.897 308 N CB 0.659 39.023 38.487 -0.205 0.000 1.110 308 N HN 0.588 nan 8.380 nan 0.000 0.439 309 S N 0.742 115.939 115.700 -0.838 0.000 2.584 309 S HA 0.245 4.714 4.470 -0.002 0.000 0.270 309 S C 0.090 174.611 174.600 -0.132 0.000 1.346 309 S CA -0.871 56.931 58.200 -0.665 0.000 1.018 309 S CB 0.536 63.160 63.200 -0.960 0.000 0.899 309 S HN 0.287 nan 8.310 nan 0.000 0.542 310 V N 2.000 121.887 119.914 -0.045 0.000 2.567 310 V HA 0.586 4.705 4.120 -0.002 0.000 0.289 310 V C 0.936 177.102 176.094 0.120 0.000 1.049 310 V CA -0.513 61.827 62.300 0.067 0.000 0.969 310 V CB 0.851 32.690 31.823 0.027 0.000 0.995 310 V HN 1.185 nan 8.190 nan 0.000 0.471 311 A N 3.456 126.380 122.820 0.174 0.000 2.511 311 A HA 0.341 4.660 4.320 -0.002 0.000 0.242 311 A C 0.382 177.998 177.584 0.054 0.000 1.069 311 A CA 0.162 52.260 52.037 0.102 0.000 0.763 311 A CB -0.355 18.747 19.000 0.170 0.000 1.001 311 A HN 0.890 nan 8.150 nan 0.000 0.498 312 N N 1.988 120.702 118.700 0.023 0.000 2.750 312 N HA 0.361 5.100 4.740 -0.002 0.000 0.253 312 N C -1.479 174.035 175.510 0.007 0.000 1.408 312 N CA -0.260 52.796 53.050 0.010 0.000 0.780 312 N CB 0.160 38.646 38.487 -0.002 0.000 1.191 312 N HN 0.382 nan 8.380 nan 0.000 0.511 313 I N 1.736 122.307 120.570 0.003 0.000 2.534 313 I HA 0.411 4.580 4.170 -0.002 0.000 0.288 313 I C -2.323 173.778 176.117 -0.027 0.000 1.077 313 I CA -2.068 59.234 61.300 0.003 0.000 1.051 313 I CB 1.792 39.789 38.000 -0.005 0.000 1.234 313 I HN 0.177 nan 8.210 nan 0.000 0.425 314 P HA 0.190 nan 4.420 nan 0.000 0.261 314 P C 0.897 178.164 177.300 -0.056 0.000 1.183 314 P CA 0.898 63.981 63.100 -0.028 0.000 0.761 314 P CB 0.485 32.176 31.700 -0.015 0.000 0.785 315 G N 1.362 110.127 108.800 -0.060 0.000 2.175 315 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 315 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 315 G C -0.102 174.729 174.900 -0.114 0.000 0.982 315 G CA -0.187 44.864 45.100 -0.082 0.000 0.641 315 G HN 0.537 nan 8.290 nan 0.000 0.527 316 V N 1.698 121.547 119.914 -0.109 0.000 2.444 316 V HA 0.455 4.573 4.120 -0.002 0.000 0.294 316 V C -0.290 175.785 176.094 -0.031 0.000 1.022 316 V CA -1.244 60.984 62.300 -0.120 0.000 0.850 316 V CB 1.732 33.441 31.823 -0.191 0.000 0.992 316 V HN 0.224 nan 8.190 nan 0.000 0.426 317 D N 6.739 127.141 120.400 0.003 0.000 2.443 317 D HA 0.136 4.774 4.640 -0.002 0.000 0.239 317 D C -2.050 174.295 176.300 0.074 0.000 1.136 317 D CA -1.104 52.919 54.000 0.038 0.000 0.879 317 D CB 0.841 41.674 40.800 0.055 0.000 1.195 317 D HN 0.344 nan 8.370 nan 0.000 0.443 318 P HA 0.022 nan 4.420 nan 0.000 0.244 318 P C -0.318 177.031 177.300 0.081 0.000 1.769 318 P CA -0.230 62.911 63.100 0.068 0.000 1.102 318 P CB -0.051 31.673 31.700 0.040 0.000 1.937 319 V N 0.417 120.406 119.914 0.126 0.000 3.096 319 V HA 0.677 4.795 4.120 -0.002 0.000 0.319 319 V C 0.605 176.767 176.094 0.114 0.000 1.103 319 V CA -0.838 61.521 62.300 0.099 0.000 1.016 319 V CB 2.167 34.053 31.823 0.105 0.000 1.090 319 V HN 0.296 nan 8.190 nan 0.000 0.449 320 N N -0.054 118.648 118.700 0.003 0.000 2.240 320 N HA 0.224 4.962 4.740 -0.002 0.000 0.240 320 N C -0.235 175.070 175.510 -0.343 0.000 1.277 320 N CA 0.381 53.360 53.050 -0.117 0.000 0.873 320 N CB 0.263 38.677 38.487 -0.122 0.000 1.222 320 N HN 1.060 nan 8.380 nan 0.000 0.507 321 S N -0.576 114.963 115.700 -0.269 0.000 2.627 321 S HA 0.652 5.121 4.470 -0.002 0.000 0.283 321 S C -0.578 173.827 174.600 -0.324 0.000 1.127 321 S CA -0.932 57.116 58.200 -0.253 0.000 0.863 321 S CB 1.327 64.456 63.200 -0.117 0.000 1.121 321 S HN 0.094 nan 8.310 nan 0.000 0.479 322 I N 2.526 122.986 120.570 -0.183 0.000 2.342 322 I HA 0.432 4.600 4.170 -0.002 0.000 0.291 322 I C 0.339 176.486 176.117 0.050 0.000 1.010 322 I CA -0.023 61.181 61.300 -0.160 0.000 1.308 322 I CB 1.362 39.345 38.000 -0.028 0.000 1.400 322 I HN 0.964 nan 8.210 nan 0.000 0.488 323 T N -0.002 114.648 114.554 0.159 0.000 2.865 323 T HA 0.281 4.629 4.350 -0.002 0.000 0.294 323 T C 0.460 175.316 174.700 0.261 0.000 1.119 323 T CA -0.821 61.397 62.100 0.196 0.000 1.007 323 T CB 2.013 70.977 68.868 0.160 0.000 1.225 323 T HN 0.392 nan 8.240 nan 0.000 0.515 324 D N 0.435 120.984 120.400 0.247 0.000 2.149 324 D HA -0.155 4.483 4.640 -0.002 0.000 0.198 324 D C 1.730 178.139 176.300 0.181 0.000 0.990 324 D CA 1.115 55.274 54.000 0.266 0.000 0.839 324 D CB -0.110 40.812 40.800 0.204 0.000 0.948 324 D HN 0.612 nan 8.370 nan 0.000 0.460 325 N N -0.107 118.680 118.700 0.146 0.000 2.142 325 N HA -0.152 4.586 4.740 -0.002 0.000 0.186 325 N C 1.935 177.494 175.510 0.083 0.000 1.023 325 N CA 0.461 53.567 53.050 0.094 0.000 0.852 325 N CB -0.148 38.389 38.487 0.084 0.000 0.998 325 N HN 0.101 nan 8.380 nan 0.000 0.424 326 F N 1.970 121.920 119.950 0.000 0.000 2.126 326 F HA -0.224 4.313 4.527 0.017 0.000 0.299 326 F C 2.507 178.252 175.800 -0.093 0.000 1.096 326 F CA 1.348 59.326 58.000 -0.036 0.000 1.255 326 F CB -0.644 38.361 39.000 0.008 0.000 0.997 326 F HN 0.092 nan 8.300 nan 0.000 0.479 327 c N 0.760 119.300 118.600 -0.100 0.000 2.432 327 c HA -0.063 4.506 4.570 -0.002 0.000 0.277 327 c C 3.202 177.144 174.090 -0.247 0.000 1.249 327 c CA 1.107 57.277 56.329 -0.266 0.000 1.725 327 c CB -1.863 40.547 42.510 -0.167 0.000 2.028 327 c HN 0.676 nan 8.230 nan 0.000 0.477 328 A N 0.122 122.874 122.820 -0.113 0.000 1.877 328 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 328 A C 2.118 179.577 177.584 -0.209 0.000 1.186 328 A CA 1.702 53.672 52.037 -0.113 0.000 0.620 328 A CB -0.667 18.304 19.000 -0.048 0.000 0.822 328 A HN 0.753 nan 8.150 nan 0.000 0.443 329 Q N -0.747 118.901 119.800 -0.253 0.000 2.050 329 Q HA -0.275 4.064 4.340 -0.002 0.000 0.202 329 Q C 2.331 178.040 176.000 -0.484 0.000 0.980 329 Q CA 1.861 57.481 55.803 -0.305 0.000 0.840 329 Q CB -0.252 28.336 28.738 -0.251 0.000 0.898 329 Q HN 0.972 nan 8.270 nan 0.000 0.424 330 Q N 0.479 119.837 119.800 -0.736 0.000 2.167 330 Q HA -0.110 4.228 4.340 -0.002 0.000 0.202 330 Q C 1.690 177.221 176.000 -0.782 0.000 0.970 330 Q CA 1.058 56.243 55.803 -1.030 0.000 0.855 330 Q CB -0.039 27.939 28.738 -1.268 0.000 0.911 330 Q HN -0.031 nan 8.270 nan 0.000 0.438 331 K N 0.508 120.643 120.400 -0.441 0.000 2.025 331 K HA -0.024 4.295 4.320 -0.002 0.000 0.207 331 K C 2.205 178.695 176.600 -0.184 0.000 1.049 331 K CA 1.750 57.906 56.287 -0.219 0.000 0.933 331 K CB -0.733 31.670 32.500 -0.162 0.000 0.714 331 K HN 0.367 nan 8.250 nan 0.000 0.438 332 T N 1.417 115.842 114.554 -0.214 0.000 2.708 332 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 332 T C 1.920 176.530 174.700 -0.151 0.000 1.037 332 T CA 1.591 63.597 62.100 -0.157 0.000 1.146 332 T CB -0.244 68.535 68.868 -0.148 0.000 0.865 332 T HN 0.329 nan 8.240 nan 0.000 0.435 333 A N 0.731 123.396 122.820 -0.258 0.000 1.972 333 A HA 0.010 4.329 4.320 -0.002 0.000 0.219 333 A C 1.612 179.192 177.584 -0.006 0.000 1.169 333 A CA 1.224 53.130 52.037 -0.218 0.000 0.635 333 A CB -0.615 18.159 19.000 -0.376 0.000 0.810 333 A HN 0.474 nan 8.150 nan 0.000 0.446 334 F N -1.161 118.734 119.950 -0.091 0.000 2.727 334 F HA 0.347 4.872 4.527 -0.004 0.000 0.302 334 F C 1.883 177.654 175.800 -0.048 0.000 1.097 334 F CA -0.230 57.732 58.000 -0.064 0.000 1.330 334 F CB -0.512 38.448 39.000 -0.066 0.000 1.084 334 F HN 0.357 nan 8.300 nan 0.000 0.578 335 G N 0.599 109.462 108.800 0.105 0.000 2.143 335 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.248 335 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.248 335 G C -0.208 174.709 174.900 0.027 0.000 0.991 335 G CA 0.098 45.222 45.100 0.041 0.000 0.689 335 G HN 0.253 nan 8.290 nan 0.000 0.522 336 D N 0.502 120.923 120.400 0.036 0.000 2.193 336 D HA 0.535 5.174 4.640 -0.002 0.000 0.249 336 D C 0.614 176.858 176.300 -0.093 0.000 1.034 336 D CA 0.055 54.069 54.000 0.024 0.000 0.902 336 D CB 1.219 42.075 40.800 0.094 0.000 1.182 336 D HN 0.024 nan 8.370 nan 0.000 0.436 337 T N 1.595 116.031 114.554 -0.197 0.000 2.907 337 T HA 0.042 4.390 4.350 -0.002 0.000 0.298 337 T C 0.819 175.196 174.700 -0.539 0.000 1.017 337 T CA -0.335 61.452 62.100 -0.522 0.000 1.118 337 T CB 0.292 68.552 68.868 -1.013 0.000 0.948 337 T HN 0.161 nan 8.240 nan 0.000 0.531 338 N N 2.033 120.483 118.700 -0.417 0.000 3.124 338 N HA 0.090 4.828 4.740 -0.002 0.000 0.284 338 N C 0.474 175.927 175.510 -0.096 0.000 1.209 338 N CA -0.505 52.450 53.050 -0.159 0.000 1.149 338 N CB -0.235 38.206 38.487 -0.077 0.000 1.434 338 N HN 0.678 nan 8.380 nan 0.000 0.529 339 W N 0.742 122.104 121.300 0.104 0.000 2.374 339 W HA -0.094 4.564 4.660 -0.003 0.000 0.288 339 W C 1.780 178.371 176.519 0.121 0.000 1.218 339 W CA -0.187 57.214 57.345 0.092 0.000 1.245 339 W CB -0.435 29.075 29.460 0.084 0.000 1.126 339 W HN 0.351 nan 8.180 nan 0.000 0.545 340 F N 1.884 121.957 119.950 0.205 0.000 2.043 340 F HA -0.359 4.167 4.527 -0.001 0.000 0.297 340 F C 2.354 178.209 175.800 0.091 0.000 1.118 340 F CA 2.685 60.757 58.000 0.120 0.000 1.202 340 F CB -0.899 38.144 39.000 0.071 0.000 0.965 340 F HN -0.127 nan 8.300 nan 0.000 0.482 341 A N -0.341 122.544 122.820 0.108 0.000 1.933 341 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 341 A C 2.256 179.819 177.584 -0.035 0.000 1.175 341 A CA 1.660 53.678 52.037 -0.032 0.000 0.628 341 A CB -1.079 17.953 19.000 0.052 0.000 0.814 341 A HN 0.666 nan 8.150 nan 0.000 0.444 342 Q N -0.844 118.981 119.800 0.042 0.000 2.181 342 Q HA -0.205 4.133 4.340 -0.002 0.000 0.205 342 Q C 1.123 177.153 176.000 0.050 0.000 0.980 342 Q CA 1.592 57.438 55.803 0.070 0.000 0.862 342 Q CB -0.006 28.835 28.738 0.173 0.000 0.905 342 Q HN 0.365 nan 8.270 nan 0.000 0.429 343 K N -1.151 119.265 120.400 0.027 0.000 2.444 343 K HA 0.117 4.435 4.320 -0.002 0.000 0.193 343 K C 0.685 177.236 176.600 -0.083 0.000 1.024 343 K CA 0.757 57.038 56.287 -0.010 0.000 1.077 343 K CB 0.595 33.102 32.500 0.013 0.000 0.833 343 K HN 0.395 nan 8.250 nan 0.000 0.517 344 G N -1.243 107.475 108.800 -0.138 0.000 2.183 344 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.168 344 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.168 344 G C 0.629 175.379 174.900 -0.250 0.000 1.008 344 G CA 0.074 45.088 45.100 -0.143 0.000 0.677 344 G HN 0.573 nan 8.290 nan 0.000 0.498 345 G N -0.076 108.403 108.800 -0.535 0.000 2.574 345 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.282 345 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.282 345 G C 1.194 175.766 174.900 -0.547 0.000 1.257 345 G CA 0.512 45.049 45.100 -0.939 0.000 0.956 345 G HN 1.143 nan 8.290 nan 0.000 0.560 346 L N 0.428 121.595 121.223 -0.093 0.000 2.131 346 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 346 L C 2.989 179.894 176.870 0.058 0.000 1.092 346 L CA 2.131 57.057 54.840 0.143 0.000 0.759 346 L CB -0.438 41.779 42.059 0.264 0.000 0.903 346 L HN 0.740 nan 8.230 nan 0.000 0.435 347 K N 0.138 120.544 120.400 0.010 0.000 2.026 347 K HA -0.288 4.031 4.320 -0.002 0.000 0.208 347 K C 2.202 178.798 176.600 -0.007 0.000 1.048 347 K CA 1.769 58.063 56.287 0.012 0.000 0.929 347 K CB 0.007 32.508 32.500 0.002 0.000 0.713 347 K HN 0.080 nan 8.250 nan 0.000 0.439 348 Q N 0.527 120.298 119.800 -0.048 0.000 2.119 348 Q HA -0.141 4.197 4.340 -0.002 0.000 0.201 348 Q C 1.980 177.968 176.000 -0.020 0.000 0.972 348 Q CA 1.733 57.510 55.803 -0.045 0.000 0.847 348 Q CB -0.181 28.511 28.738 -0.077 0.000 0.903 348 Q HN 0.349 nan 8.270 nan 0.000 0.433 349 M N -0.761 118.835 119.600 -0.007 0.000 2.117 349 M HA 0.004 4.483 4.480 -0.002 0.000 0.262 349 M C 1.791 178.116 176.300 0.042 0.000 1.065 349 M CA 2.215 57.548 55.300 0.055 0.000 1.114 349 M CB -0.793 31.899 32.600 0.152 0.000 1.361 349 M HN 0.250 nan 8.290 nan 0.000 0.408 350 G N -0.758 108.071 108.800 0.049 0.000 2.422 350 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.218 350 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.218 350 G C 1.393 176.296 174.900 0.005 0.000 1.140 350 G CA 0.727 45.849 45.100 0.037 0.000 0.775 350 G HN 0.603 nan 8.290 nan 0.000 0.545 351 E N 0.614 120.815 120.200 0.002 0.000 2.150 351 E HA -0.042 4.307 4.350 -0.002 0.000 0.193 351 E C 2.892 179.480 176.600 -0.020 0.000 0.985 351 E CA 0.692 57.087 56.400 -0.008 0.000 0.814 351 E CB -0.119 29.576 29.700 -0.008 0.000 0.752 351 E HN 0.426 nan 8.360 nan 0.000 0.466 352 A N 1.458 124.265 122.820 -0.022 0.000 1.873 352 A HA -0.130 4.189 4.320 -0.002 0.000 0.215 352 A C 2.235 179.784 177.584 -0.060 0.000 1.186 352 A CA 0.888 52.904 52.037 -0.035 0.000 0.616 352 A CB -0.624 18.361 19.000 -0.024 0.000 0.823 352 A HN 0.111 nan 8.150 nan 0.000 0.442 353 L N -0.563 120.614 121.223 -0.077 0.000 2.079 353 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 353 L C 2.795 179.606 176.870 -0.098 0.000 1.081 353 L CA 1.139 55.897 54.840 -0.136 0.000 0.752 353 L CB -0.823 41.109 42.059 -0.211 0.000 0.896 353 L HN 0.492 nan 8.230 nan 0.000 0.433 354 G N -0.364 108.402 108.800 -0.057 0.000 2.422 354 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 354 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 354 G C 1.370 176.248 174.900 -0.037 0.000 1.146 354 G CA 0.518 45.596 45.100 -0.036 0.000 0.769 354 G HN 0.308 nan 8.290 nan 0.000 0.547 355 N N 0.962 119.638 118.700 -0.040 0.000 2.459 355 N HA 0.141 4.879 4.740 -0.002 0.000 0.181 355 N C 1.086 176.568 175.510 -0.046 0.000 1.046 355 N CA 1.058 54.086 53.050 -0.037 0.000 0.904 355 N CB 0.084 38.550 38.487 -0.034 0.000 0.964 355 N HN 0.516 nan 8.380 nan 0.000 0.444 356 G N 0.312 109.074 108.800 -0.063 0.000 2.906 356 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.686 356 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.686 356 G C -0.915 173.932 174.900 -0.087 0.000 1.170 356 G CA -0.685 44.370 45.100 -0.074 0.000 0.775 356 G HN 0.028 nan 8.290 nan 0.000 0.630 357 M N 0.726 120.257 119.600 -0.115 0.000 2.658 357 M HA 0.660 5.139 4.480 -0.002 0.000 0.295 357 M C -0.002 176.208 176.300 -0.150 0.000 1.248 357 M CA -1.167 54.056 55.300 -0.130 0.000 0.843 357 M CB 2.670 35.183 32.600 -0.144 0.000 1.749 357 M HN 0.426 nan 8.290 nan 0.000 0.464 358 V N 2.017 121.823 119.914 -0.180 0.000 2.472 358 V HA 0.402 4.520 4.120 -0.002 0.000 0.290 358 V C -0.765 175.185 176.094 -0.240 0.000 1.037 358 V CA -0.835 61.331 62.300 -0.224 0.000 0.908 358 V CB 1.739 33.332 31.823 -0.383 0.000 0.985 358 V HN 0.615 nan 8.190 nan 0.000 0.454 359 L N 5.048 126.145 121.223 -0.211 0.000 2.290 359 L HA 0.752 5.091 4.340 -0.002 0.000 0.284 359 L C 0.267 177.009 176.870 -0.213 0.000 1.078 359 L CA 0.382 55.073 54.840 -0.248 0.000 0.815 359 L CB 0.719 42.663 42.059 -0.191 0.000 1.162 359 L HN 0.774 nan 8.230 nan 0.000 0.435 360 A N 5.820 128.402 122.820 -0.398 0.000 2.337 360 A HA 0.847 5.166 4.320 -0.002 0.000 0.329 360 A C -1.397 175.884 177.584 -0.504 0.000 1.146 360 A CA -0.568 51.187 52.037 -0.471 0.000 0.800 360 A CB 0.974 19.491 19.000 -0.804 0.000 1.220 360 A HN 0.627 nan 8.150 nan 0.000 0.472 361 L N 1.035 122.039 121.223 -0.366 0.000 2.386 361 L HA 0.804 5.143 4.340 -0.002 0.000 0.271 361 L C 0.151 176.990 176.870 -0.053 0.000 0.993 361 L CA -0.125 54.570 54.840 -0.241 0.000 0.819 361 L CB 2.090 43.981 42.059 -0.279 0.000 1.294 361 L HN 0.649 nan 8.230 nan 0.000 0.414 362 S N 2.387 118.210 115.700 0.205 0.000 2.550 362 S HA 0.777 5.246 4.470 -0.002 0.000 0.270 362 S C -1.692 173.163 174.600 0.424 0.000 1.145 362 S CA -0.511 57.836 58.200 0.246 0.000 0.852 362 S CB 1.426 64.807 63.200 0.302 0.000 1.119 362 S HN 0.600 nan 8.310 nan 0.000 0.465 363 I N 4.607 125.392 120.570 0.358 0.000 2.498 363 I HA 0.765 4.933 4.170 -0.002 0.000 0.290 363 I C -1.660 174.764 176.117 0.512 0.000 1.032 363 I CA -0.556 60.963 61.300 0.365 0.000 1.073 363 I CB 1.084 39.221 38.000 0.228 0.000 1.251 363 I HN 0.825 nan 8.210 nan 0.000 0.426 364 W N 5.992 127.392 121.300 0.166 0.000 3.137 364 W HA 0.479 5.136 4.660 -0.004 0.000 0.324 364 W C -2.014 174.580 176.519 0.126 0.000 1.253 364 W CA -1.036 56.458 57.345 0.248 0.000 1.183 364 W CB 0.294 29.922 29.460 0.281 0.000 1.424 364 W HN 0.503 nan 8.180 nan 0.000 0.566 365 D N -0.053 120.579 120.400 0.386 0.000 2.442 365 D HA 0.425 5.063 4.640 -0.002 0.000 0.254 365 D C -1.246 175.254 176.300 0.334 0.000 1.069 365 D CA -0.452 53.617 54.000 0.115 0.000 1.017 365 D CB 1.596 42.485 40.800 0.149 0.000 1.172 365 D HN 0.156 nan 8.370 nan 0.000 0.561 366 D N -1.752 118.726 120.400 0.130 0.000 2.454 366 D HA 0.212 4.850 4.640 -0.002 0.000 0.247 366 D C -0.185 176.222 176.300 0.178 0.000 1.129 366 D CA -0.453 53.736 54.000 0.315 0.000 0.877 366 D CB 0.394 41.316 40.800 0.203 0.000 1.082 366 D HN 0.382 nan 8.370 nan 0.000 0.537 367 H N 1.837 121.051 119.070 0.240 0.000 2.462 367 H HA 0.117 4.672 4.556 -0.002 0.000 0.292 367 H C 1.806 177.219 175.328 0.141 0.000 1.049 367 H CA 1.482 57.625 56.048 0.158 0.000 1.334 367 H CB 0.504 30.342 29.762 0.126 0.000 1.404 367 H HN 0.471 nan 8.280 nan 0.000 0.544 368 A N 0.118 123.101 122.820 0.271 0.000 1.874 368 A HA 0.270 4.589 4.320 -0.002 0.000 0.214 368 A C 1.989 179.692 177.584 0.199 0.000 1.189 368 A CA 1.392 53.550 52.037 0.203 0.000 0.615 368 A CB -0.243 18.862 19.000 0.175 0.000 0.830 368 A HN 0.399 nan 8.150 nan 0.000 0.443 369 A N -2.103 120.850 122.820 0.222 0.000 2.635 369 A HA 0.404 4.723 4.320 -0.002 0.000 0.279 369 A C 0.405 178.072 177.584 0.139 0.000 1.122 369 A CA 0.428 52.600 52.037 0.225 0.000 0.965 369 A CB 0.059 19.191 19.000 0.220 0.000 1.221 369 A HN 0.352 nan 8.150 nan 0.000 0.566 370 N N -1.544 117.205 118.700 0.082 0.000 2.708 370 N HA -0.269 4.470 4.740 -0.002 0.000 0.251 370 N C 0.503 175.922 175.510 -0.153 0.000 1.123 370 N CA 1.413 54.447 53.050 -0.027 0.000 0.739 370 N CB -1.356 37.125 38.487 -0.011 0.000 1.113 370 N HN 0.759 nan 8.380 nan 0.000 0.561 371 M N -2.074 117.404 119.600 -0.203 0.000 2.856 371 M HA -0.238 4.241 4.480 -0.002 0.000 0.189 371 M C 0.731 176.595 176.300 -0.726 0.000 0.612 371 M CA 0.758 55.682 55.300 -0.628 0.000 0.673 371 M CB -1.423 30.807 32.600 -0.617 0.000 2.440 371 M HN 0.368 nan 8.290 nan 0.000 0.437 372 L N -0.753 120.234 121.223 -0.392 0.000 2.201 372 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 372 L C 2.236 178.909 176.870 -0.328 0.000 1.105 372 L CA 1.732 56.416 54.840 -0.259 0.000 0.775 372 L CB -0.792 41.289 42.059 0.036 0.000 0.913 372 L HN 0.801 nan 8.230 nan 0.000 0.440 373 W N -0.361 120.627 121.300 -0.520 0.000 2.465 373 W HA -0.138 4.519 4.660 -0.005 0.000 0.268 373 W C 1.783 178.172 176.519 -0.217 0.000 1.242 373 W CA 0.268 57.329 57.345 -0.474 0.000 1.248 373 W CB -0.568 28.484 29.460 -0.679 0.000 1.118 373 W HN 0.182 nan 8.180 nan 0.000 0.587 374 L N 2.459 123.004 121.223 -1.130 0.000 2.168 374 L HA 0.019 4.358 4.340 -0.002 0.000 0.203 374 L C 1.182 177.741 176.870 -0.519 0.000 1.078 374 L CA 2.539 56.822 54.840 -0.929 0.000 0.780 374 L CB -0.531 40.696 42.059 -1.387 0.000 0.939 374 L HN -0.025 nan 8.230 nan 0.000 0.451 375 D N -3.015 117.085 120.400 -0.499 0.000 2.538 375 D HA 0.239 4.877 4.640 -0.002 0.000 0.241 375 D C 0.551 176.641 176.300 -0.349 0.000 1.297 375 D CA 0.196 53.950 54.000 -0.410 0.000 0.804 375 D CB 0.179 40.743 40.800 -0.393 0.000 1.122 375 D HN 0.136 nan 8.370 nan 0.000 0.519 376 S N -0.999 114.538 115.700 -0.272 0.000 3.359 376 S HA 0.386 4.855 4.470 -0.002 0.000 0.323 376 S C -1.548 173.007 174.600 -0.075 0.000 1.143 376 S CA -0.730 57.366 58.200 -0.173 0.000 0.989 376 S CB 0.656 63.781 63.200 -0.125 0.000 1.375 376 S HN -0.006 nan 8.310 nan 0.000 0.728 377 D N 1.035 121.431 120.400 -0.006 0.000 2.210 377 D HA 0.493 5.132 4.640 -0.002 0.000 0.249 377 D C -1.383 175.010 176.300 0.156 0.000 1.078 377 D CA 0.422 54.451 54.000 0.048 0.000 0.875 377 D CB 1.143 41.958 40.800 0.024 0.000 1.175 377 D HN 0.421 nan 8.370 nan 0.000 0.440 378 Y N 1.429 121.722 120.300 -0.011 0.000 2.521 378 Y HA 0.222 4.771 4.550 -0.003 0.000 0.332 378 Y C -2.563 173.345 175.900 0.014 0.000 1.121 378 Y CA -1.763 56.353 58.100 0.026 0.000 1.037 378 Y CB 2.089 40.601 38.460 0.085 0.000 1.330 378 Y HN 0.186 nan 8.280 nan 0.000 0.452 379 P HA 0.084 nan 4.420 nan 0.000 0.271 379 P C 0.486 177.558 177.300 -0.380 0.000 1.244 379 P CA 0.230 62.784 63.100 -0.910 0.000 0.793 379 P CB 0.599 31.947 31.700 -0.587 0.000 0.984 380 T N -3.799 110.572 114.554 -0.304 0.000 3.118 380 T HA -0.064 4.284 4.350 -0.002 0.000 0.260 380 T C 0.632 175.286 174.700 -0.077 0.000 1.139 380 T CA 0.666 62.707 62.100 -0.098 0.000 1.085 380 T CB -0.802 68.051 68.868 -0.025 0.000 0.934 380 T HN 0.437 nan 8.240 nan 0.000 0.518 381 D N -0.409 119.928 120.400 -0.104 0.000 2.424 381 D HA 0.199 4.837 4.640 -0.002 0.000 0.220 381 D C 0.253 176.518 176.300 -0.059 0.000 1.150 381 D CA -0.393 53.568 54.000 -0.065 0.000 0.831 381 D CB 0.176 40.941 40.800 -0.058 0.000 0.981 381 D HN 0.085 nan 8.370 nan 0.000 0.500 382 K N 0.646 121.006 120.400 -0.068 0.000 2.267 382 K HA 0.274 4.593 4.320 -0.002 0.000 0.246 382 K C -0.799 175.781 176.600 -0.033 0.000 0.954 382 K CA -0.809 55.449 56.287 -0.049 0.000 0.824 382 K CB 1.711 34.175 32.500 -0.059 0.000 1.167 382 K HN -0.055 nan 8.250 nan 0.000 0.431 383 D N 2.461 122.848 120.400 -0.022 0.000 2.412 383 D HA 0.054 4.693 4.640 -0.002 0.000 0.257 383 D C -1.642 174.651 176.300 -0.012 0.000 1.217 383 D CA -1.481 52.511 54.000 -0.013 0.000 0.897 383 D CB 0.896 41.692 40.800 -0.008 0.000 1.132 383 D HN 0.043 nan 8.370 nan 0.000 0.493 384 P HA -0.115 nan 4.420 nan 0.000 0.226 384 P C 0.841 178.145 177.300 0.007 0.000 1.146 384 P CA 0.909 64.010 63.100 0.003 0.000 0.773 384 P CB 0.093 31.800 31.700 0.012 0.000 0.772 385 S N -2.160 113.542 115.700 0.003 0.000 2.517 385 S HA 0.310 4.778 4.470 -0.002 0.000 0.214 385 S C 1.066 175.668 174.600 0.003 0.000 0.991 385 S CA -0.186 58.017 58.200 0.005 0.000 0.906 385 S CB -0.549 62.653 63.200 0.005 0.000 0.789 385 S HN 0.078 nan 8.310 nan 0.000 0.513 386 A N 2.881 125.700 122.820 -0.001 0.000 2.407 386 A HA 0.566 4.885 4.320 -0.002 0.000 0.248 386 A C -2.540 175.047 177.584 0.006 0.000 1.082 386 A CA -1.433 50.608 52.037 0.007 0.000 0.785 386 A CB -0.569 18.433 19.000 0.003 0.000 1.020 386 A HN 0.308 nan 8.150 nan 0.000 0.489 387 P HA 0.242 nan 4.420 nan 0.000 0.261 387 P C 1.010 178.279 177.300 -0.051 0.000 1.183 387 P CA 1.888 65.064 63.100 0.126 0.000 0.761 387 P CB 0.533 32.392 31.700 0.265 0.000 0.785 388 G N 1.653 110.174 108.800 -0.465 0.000 2.234 388 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.235 388 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.235 388 G C 0.971 175.558 174.900 -0.520 0.000 0.997 388 G CA 0.170 44.514 45.100 -1.260 0.000 0.623 388 G HN 0.380 nan 8.290 nan 0.000 0.514 389 V N 1.263 121.038 119.914 -0.231 0.000 2.358 389 V HA 0.334 4.453 4.120 -0.002 0.000 0.246 389 V C 2.043 178.119 176.094 -0.029 0.000 1.047 389 V CA 2.115 64.357 62.300 -0.096 0.000 1.035 389 V CB -0.547 31.246 31.823 -0.049 0.000 0.658 389 V HN 1.306 nan 8.190 nan 0.000 0.452 390 A N 0.042 122.865 122.820 0.004 0.000 2.309 390 A HA 0.530 4.849 4.320 -0.002 0.000 0.290 390 A C 0.888 178.573 177.584 0.168 0.000 1.206 390 A CA -0.304 51.795 52.037 0.103 0.000 0.850 390 A CB 0.303 19.433 19.000 0.217 0.000 1.118 390 A HN 0.421 nan 8.150 nan 0.000 0.523 391 R N 1.680 122.185 120.500 0.008 0.000 2.373 391 R HA 0.375 4.714 4.340 -0.002 0.000 0.221 391 R C 0.913 176.919 176.300 -0.491 0.000 0.893 391 R CA 0.775 56.843 56.100 -0.053 0.000 1.049 391 R CB 1.026 31.283 30.300 -0.071 0.000 1.119 391 R HN 0.848 nan 8.270 nan 0.000 0.535 392 G N -1.267 107.002 108.800 -0.886 0.000 2.561 392 G HA2 0.195 4.154 3.960 -0.002 0.000 0.310 392 G HA3 0.195 4.154 3.960 -0.002 0.000 0.310 392 G C -0.194 174.159 174.900 -0.911 0.000 1.292 392 G CA -0.037 44.298 45.100 -1.276 0.000 0.811 392 G HN -0.028 nan 8.290 nan 0.000 0.482 393 T N -2.560 111.652 114.554 -0.570 0.000 3.092 393 T HA 0.245 4.594 4.350 -0.002 0.000 0.258 393 T C 0.758 175.354 174.700 -0.175 0.000 1.031 393 T CA -0.057 61.892 62.100 -0.252 0.000 0.925 393 T CB -0.703 68.097 68.868 -0.112 0.000 1.036 393 T HN 0.519 nan 8.240 nan 0.000 0.544 394 c N 2.956 121.430 118.600 -0.211 0.000 2.676 394 c HA 0.719 5.288 4.570 -0.002 0.000 0.416 394 c C 1.510 175.528 174.090 -0.120 0.000 1.299 394 c CA -1.040 55.193 56.329 -0.160 0.000 2.048 394 c CB -0.645 41.748 42.510 -0.194 0.000 2.713 394 c HN 0.773 nan 8.230 nan 0.000 0.624 395 A N 2.496 125.263 122.820 -0.088 0.000 2.483 395 A HA 0.341 4.660 4.320 -0.002 0.000 0.238 395 A C 1.432 178.982 177.584 -0.057 0.000 1.070 395 A CA 0.477 52.478 52.037 -0.060 0.000 0.770 395 A CB 0.122 19.095 19.000 -0.045 0.000 1.008 395 A HN 1.082 nan 8.150 nan 0.000 0.497 396 T N -1.560 112.973 114.554 -0.035 0.000 3.098 396 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 396 T C 1.116 175.809 174.700 -0.012 0.000 1.145 396 T CA 1.524 63.613 62.100 -0.018 0.000 1.092 396 T CB -0.759 68.109 68.868 -0.001 0.000 0.908 396 T HN 0.959 nan 8.240 nan 0.000 0.526 397 T N -0.612 113.930 114.554 -0.021 0.000 3.069 397 T HA 0.259 4.608 4.350 -0.002 0.000 0.252 397 T C 0.997 175.680 174.700 -0.028 0.000 1.053 397 T CA -0.057 62.033 62.100 -0.016 0.000 0.964 397 T CB -0.211 68.650 68.868 -0.013 0.000 1.005 397 T HN 0.540 nan 8.240 nan 0.000 0.532 398 S N 0.324 115.995 115.700 -0.048 0.000 2.645 398 S HA 0.542 5.010 4.470 -0.002 0.000 0.266 398 S C 1.552 176.105 174.600 -0.079 0.000 1.258 398 S CA 0.087 58.246 58.200 -0.067 0.000 0.990 398 S CB 0.431 63.574 63.200 -0.095 0.000 0.967 398 S HN 1.256 nan 8.310 nan 0.000 0.556 399 G N -0.806 107.939 108.800 -0.091 0.000 2.162 399 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 399 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 399 G C 0.219 175.073 174.900 -0.077 0.000 0.976 399 G CA 0.132 45.166 45.100 -0.111 0.000 0.655 399 G HN 2.105 nan 8.290 nan 0.000 0.533 400 V N -1.749 118.138 119.914 -0.046 0.000 2.529 400 V HA 0.504 4.623 4.120 -0.002 0.000 0.292 400 V C -0.096 175.970 176.094 -0.046 0.000 1.028 400 V CA -0.611 61.666 62.300 -0.039 0.000 1.074 400 V CB 1.078 32.894 31.823 -0.012 0.000 0.958 400 V HN 0.041 nan 8.190 nan 0.000 0.481 401 P HA -0.162 nan 4.420 nan 0.000 0.215 401 P C 2.038 179.342 177.300 0.006 0.000 1.157 401 P CA 2.366 65.403 63.100 -0.105 0.000 0.874 401 P CB -0.026 31.382 31.700 -0.487 0.000 0.790 402 S N -1.262 114.443 115.700 0.009 0.000 2.400 402 S HA -0.198 4.270 4.470 -0.002 0.000 0.232 402 S C 1.640 176.259 174.600 0.032 0.000 1.025 402 S CA 1.586 59.807 58.200 0.034 0.000 0.993 402 S CB -1.296 61.927 63.200 0.038 0.000 0.808 402 S HN 0.082 nan 8.310 nan 0.000 0.478 403 D N 1.919 122.335 120.400 0.026 0.000 2.085 403 D HA -0.054 4.585 4.640 -0.002 0.000 0.199 403 D C 2.407 178.740 176.300 0.056 0.000 0.981 403 D CA 1.748 55.764 54.000 0.028 0.000 0.834 403 D CB -0.764 40.043 40.800 0.012 0.000 0.992 403 D HN 0.493 nan 8.370 nan 0.000 0.457 404 V N -0.232 119.733 119.914 0.084 0.000 2.490 404 V HA -0.172 3.947 4.120 -0.002 0.000 0.250 404 V C 1.896 178.155 176.094 0.274 0.000 1.061 404 V CA 1.500 63.898 62.300 0.163 0.000 1.064 404 V CB -0.952 30.957 31.823 0.143 0.000 0.670 404 V HN 0.065 nan 8.190 nan 0.000 0.461 405 E N 1.912 122.225 120.200 0.189 0.000 2.153 405 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 405 E C 2.405 178.998 176.600 -0.012 0.000 0.988 405 E CA 1.757 58.149 56.400 -0.012 0.000 0.811 405 E CB -0.229 29.418 29.700 -0.089 0.000 0.746 405 E HN 0.884 nan 8.360 nan 0.000 0.466 406 S N 0.161 115.876 115.700 0.025 0.000 2.439 406 S HA -0.052 4.416 4.470 -0.002 0.000 0.224 406 S C 1.924 176.542 174.600 0.031 0.000 1.029 406 S CA 0.250 58.459 58.200 0.015 0.000 0.946 406 S CB 0.060 63.267 63.200 0.012 0.000 0.797 406 S HN 0.159 nan 8.310 nan 0.000 0.504 407 Q N 0.898 120.729 119.800 0.050 0.000 2.123 407 Q HA 0.131 4.470 4.340 -0.002 0.000 0.196 407 Q C 0.843 176.880 176.000 0.061 0.000 0.958 407 Q CA 1.330 57.160 55.803 0.046 0.000 0.841 407 Q CB 0.144 28.903 28.738 0.036 0.000 0.915 407 Q HN 0.648 nan 8.270 nan 0.000 0.455 408 V N -2.547 117.433 119.914 0.110 0.000 2.647 408 V HA 0.265 4.384 4.120 -0.002 0.000 0.305 408 V C -2.267 173.973 176.094 0.243 0.000 1.162 408 V CA -1.220 61.158 62.300 0.130 0.000 1.248 408 V CB 0.637 32.513 31.823 0.087 0.000 1.508 408 V HN 0.009 nan 8.190 nan 0.000 0.647 409 P HA -0.063 nan 4.420 nan 0.000 0.223 409 P C 0.754 178.150 177.300 0.159 0.000 1.151 409 P CA 1.129 64.297 63.100 0.114 0.000 0.787 409 P CB 0.111 31.808 31.700 -0.007 0.000 0.788 410 N N -0.689 118.090 118.700 0.132 0.000 2.314 410 N HA 0.067 4.805 4.740 -0.002 0.000 0.200 410 N C 0.046 175.628 175.510 0.120 0.000 1.135 410 N CA -0.234 52.881 53.050 0.107 0.000 0.835 410 N CB -0.020 38.504 38.487 0.062 0.000 0.989 410 N HN -0.005 nan 8.380 nan 0.000 0.478 411 S N 1.332 117.131 115.700 0.166 0.000 2.559 411 S HA -0.007 4.461 4.470 -0.002 0.000 0.282 411 S C 0.197 174.858 174.600 0.101 0.000 1.336 411 S CA 0.148 58.405 58.200 0.096 0.000 1.037 411 S CB 0.474 63.690 63.200 0.028 0.000 0.853 411 S HN 0.359 nan 8.310 nan 0.000 0.523 412 Q N -0.624 119.194 119.800 0.031 0.000 2.575 412 Q HA 0.777 5.115 4.340 -0.002 0.000 0.290 412 Q C -1.744 174.232 176.000 -0.040 0.000 0.963 412 Q CA -0.996 54.823 55.803 0.026 0.000 0.783 412 Q CB 1.688 30.447 28.738 0.035 0.000 1.467 412 Q HN 0.433 nan 8.270 nan 0.000 0.402 413 V N 0.920 120.789 119.914 -0.074 0.000 2.769 413 V HA 0.741 4.860 4.120 -0.002 0.000 0.312 413 V C -1.418 174.522 176.094 -0.257 0.000 1.061 413 V CA -0.623 61.549 62.300 -0.214 0.000 0.931 413 V CB 2.160 33.786 31.823 -0.328 0.000 1.010 413 V HN 0.696 nan 8.190 nan 0.000 0.433 414 V N 6.617 126.344 119.914 -0.312 0.000 2.444 414 V HA 0.558 4.676 4.120 -0.002 0.000 0.294 414 V C -0.908 175.029 176.094 -0.261 0.000 1.022 414 V CA -0.446 61.733 62.300 -0.203 0.000 0.850 414 V CB 1.351 33.121 31.823 -0.089 0.000 0.992 414 V HN 0.705 nan 8.190 nan 0.000 0.426 415 F N 3.162 123.143 119.950 0.052 0.000 2.458 415 F HA 0.788 5.312 4.527 -0.005 0.000 0.336 415 F C 0.598 176.434 175.800 0.060 0.000 1.114 415 F CA -0.223 57.820 58.000 0.071 0.000 0.987 415 F CB 2.205 41.232 39.000 0.045 0.000 1.130 415 F HN 0.614 nan 8.300 nan 0.000 0.458 416 S N 1.210 117.068 115.700 0.263 0.000 2.776 416 S HA 0.454 4.923 4.470 -0.002 0.000 0.292 416 S C -0.458 174.207 174.600 0.108 0.000 1.187 416 S CA -1.072 57.211 58.200 0.138 0.000 0.834 416 S CB 1.305 64.546 63.200 0.067 0.000 1.199 416 S HN 0.597 nan 8.310 nan 0.000 0.514 417 N N 0.145 118.871 118.700 0.043 0.000 2.699 417 N HA -0.151 4.588 4.740 -0.002 0.000 0.256 417 N C -0.865 174.634 175.510 -0.020 0.000 0.993 417 N CA 0.546 53.594 53.050 -0.004 0.000 0.759 417 N CB -1.605 36.867 38.487 -0.024 0.000 0.906 417 N HN 0.670 nan 8.380 nan 0.000 0.541 418 I N 0.764 121.326 120.570 -0.013 0.000 2.471 418 I HA 0.066 4.234 4.170 -0.002 0.000 0.286 418 I C 0.653 176.622 176.117 -0.247 0.000 1.079 418 I CA 0.306 61.559 61.300 -0.078 0.000 1.398 418 I CB 0.507 38.532 38.000 0.043 0.000 1.403 418 I HN 0.110 nan 8.210 nan 0.000 0.530 419 K N 6.996 127.150 120.400 -0.409 0.000 2.502 419 K HA 0.717 5.035 4.320 -0.002 0.000 0.257 419 K C -1.360 174.951 176.600 -0.482 0.000 0.938 419 K CA -0.676 55.308 56.287 -0.504 0.000 0.819 419 K CB 2.552 34.880 32.500 -0.287 0.000 1.333 419 K HN 0.402 nan 8.250 nan 0.000 0.434 420 F N -1.477 118.375 119.950 -0.163 0.000 2.668 420 F HA 0.854 5.378 4.527 -0.005 0.000 0.309 420 F C 0.088 175.899 175.800 0.019 0.000 1.117 420 F CA -0.780 57.187 58.000 -0.054 0.000 0.951 420 F CB 1.796 40.832 39.000 0.060 0.000 1.323 420 F HN 0.728 nan 8.300 nan 0.000 0.451 421 G N 0.095 109.060 108.800 0.274 0.000 2.398 421 G HA2 0.208 4.167 3.960 -0.002 0.000 0.251 421 G HA3 0.208 4.167 3.960 -0.002 0.000 0.251 421 G C -2.041 172.946 174.900 0.146 0.000 1.277 421 G CA -0.908 44.301 45.100 0.180 0.000 0.927 421 G HN 0.679 nan 8.290 nan 0.000 0.477 422 D N 0.567 121.021 120.400 0.090 0.000 2.423 422 D HA 0.282 4.921 4.640 -0.002 0.000 0.238 422 D C 0.945 177.292 176.300 0.077 0.000 1.142 422 D CA 0.263 54.308 54.000 0.076 0.000 0.884 422 D CB 0.856 41.679 40.800 0.038 0.000 1.199 422 D HN 0.419 nan 8.370 nan 0.000 0.438 423 I N 1.179 121.799 120.570 0.083 0.000 2.741 423 I HA 0.005 4.174 4.170 -0.002 0.000 0.288 423 I C 1.708 177.842 176.117 0.028 0.000 1.192 423 I CA 0.815 62.165 61.300 0.083 0.000 1.426 423 I CB 0.092 38.141 38.000 0.081 0.000 1.367 423 I HN 0.703 nan 8.210 nan 0.000 0.563 424 G N 4.033 112.849 108.800 0.027 0.000 2.176 424 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.253 424 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.253 424 G C 0.926 175.654 174.900 -0.287 0.000 0.979 424 G CA 0.620 45.605 45.100 -0.193 0.000 0.641 424 G HN 0.742 nan 8.290 nan 0.000 0.530 425 S N -0.462 115.175 115.700 -0.105 0.000 2.517 425 S HA 0.141 4.609 4.470 -0.002 0.000 0.214 425 S C 2.055 176.623 174.600 -0.053 0.000 0.991 425 S CA 1.524 59.667 58.200 -0.094 0.000 0.906 425 S CB -0.099 63.075 63.200 -0.043 0.000 0.789 425 S HN 1.249 nan 8.310 nan 0.000 0.513 426 T N -0.358 114.224 114.554 0.046 0.000 3.100 426 T HA 0.357 4.705 4.350 -0.002 0.000 0.253 426 T C 0.190 174.998 174.700 0.180 0.000 1.118 426 T CA -0.329 61.818 62.100 0.078 0.000 1.058 426 T CB -0.780 68.136 68.868 0.079 0.000 0.953 426 T HN 0.585 nan 8.240 nan 0.000 0.515 427 F N 0.237 120.151 119.950 -0.060 0.000 2.685 427 F HA 0.846 5.357 4.527 -0.027 0.000 0.315 427 F C -0.868 174.907 175.800 -0.041 0.000 1.126 427 F CA -1.541 56.426 58.000 -0.055 0.000 0.950 427 F CB 1.264 40.228 39.000 -0.059 0.000 1.360 427 F HN 0.076 nan 8.300 nan 0.000 0.469 428 S N -0.339 115.310 115.700 -0.086 0.000 2.651 428 S HA 0.986 5.455 4.470 -0.002 0.000 0.279 428 S C -0.876 173.699 174.600 -0.041 0.000 1.148 428 S CA -0.350 57.734 58.200 -0.193 0.000 0.837 428 S CB 1.442 64.575 63.200 -0.112 0.000 1.138 428 S HN 1.710 nan 8.310 nan 0.000 0.478 429 G N -0.782 107.979 108.800 -0.065 0.000 2.660 429 G HA2 0.724 4.682 3.960 -0.002 0.000 0.294 429 G HA3 0.724 4.682 3.960 -0.002 0.000 0.294 429 G C -1.321 173.570 174.900 -0.014 0.000 1.369 429 G CA -0.566 44.534 45.100 0.001 0.000 0.912 429 G HN 0.951 nan 8.290 nan 0.000 0.479 430 T N -1.216 113.340 114.554 0.002 0.000 2.885 430 T HA 0.648 4.996 4.350 -0.002 0.000 0.322 430 T C 0.121 174.824 174.700 0.004 0.000 1.387 430 T CA 0.157 62.255 62.100 -0.003 0.000 1.041 430 T CB 1.346 70.209 68.868 -0.007 0.000 1.287 430 T HN 1.316 nan 8.240 nan 0.000 0.491 431 S N 0.000 115.701 115.700 0.002 0.000 2.498 431 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 431 S CA 0.000 58.202 58.200 0.004 0.000 1.107 431 S CB 0.000 63.202 63.200 0.004 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517