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 1za6_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPDS LAVSLGERVT LNcKSSQSLL YSGNQKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASAR ESGVPDRFSG SGSGTDFTLT ISSVQAEDVA VYYcQQYYSY DATA SEQUENCE PLTFGAGTKL ELKRTVAAPS VFIFPPSDEQ LKSGTASVVc LLNNFYPREA DATA SEQUENCE KVQWKVDNAL QSGNSQESVT EQDSKDSTYS LSSTLTLSKA DYEKHKVYAc DATA SEQUENCE EVTHQGLSSP VTKSFNRGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 1.046 121.605 120.570 -0.020 0.000 2.496 2 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 2 I C 0.092 176.189 176.117 -0.033 0.000 1.080 2 I CA -0.440 60.836 61.300 -0.040 0.000 1.404 2 I CB 0.752 38.709 38.000 -0.073 0.000 1.403 2 I HN 0.006 nan 8.210 nan 0.000 0.539 3 V N 7.359 127.257 119.914 -0.026 0.000 2.398 3 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 3 V C 0.197 176.282 176.094 -0.015 0.000 1.026 3 V CA -0.638 61.656 62.300 -0.009 0.000 0.868 3 V CB 1.467 33.292 31.823 0.003 0.000 0.982 3 V HN 0.557 nan 8.190 nan 0.000 0.443 4 M N 3.725 123.321 119.600 -0.007 0.000 2.101 4 M HA 0.465 4.945 4.480 -0.000 0.000 0.340 4 M C -0.205 176.115 176.300 0.034 0.000 1.057 4 M CA -0.022 55.271 55.300 -0.011 0.000 0.984 4 M CB 1.044 33.620 32.600 -0.040 0.000 1.560 4 M HN 0.535 nan 8.290 nan 0.000 0.435 5 S N 3.038 118.765 115.700 0.044 0.000 2.509 5 S HA 0.629 5.099 4.470 -0.000 0.000 0.297 5 S C -0.311 174.347 174.600 0.096 0.000 1.118 5 S CA -0.740 57.502 58.200 0.070 0.000 1.074 5 S CB 1.977 65.215 63.200 0.064 0.000 1.038 5 S HN 0.551 nan 8.310 nan 0.000 0.498 6 Q N 1.247 121.118 119.800 0.118 0.000 2.394 6 Q HA 0.685 5.025 4.340 -0.000 0.000 0.273 6 Q C -1.343 174.740 176.000 0.138 0.000 1.089 6 Q CA -0.768 55.130 55.803 0.158 0.000 0.812 6 Q CB 2.283 31.132 28.738 0.186 0.000 1.353 6 Q HN 0.792 nan 8.270 nan 0.000 0.438 7 S N 0.676 116.466 115.700 0.150 0.000 2.533 7 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 7 S C -2.801 171.866 174.600 0.111 0.000 1.143 7 S CA -1.213 57.055 58.200 0.113 0.000 0.891 7 S CB 2.241 65.496 63.200 0.092 0.000 1.105 7 S HN 0.356 nan 8.310 nan 0.000 0.468 8 P HA 0.334 nan 4.420 nan 0.000 0.293 8 P C 0.080 177.430 177.300 0.082 0.000 1.304 8 P CA -0.278 62.867 63.100 0.076 0.000 0.767 8 P CB 0.888 32.623 31.700 0.060 0.000 1.247 9 D N -0.987 119.455 120.400 0.070 0.000 2.117 9 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 9 D C 0.486 176.826 176.300 0.066 0.000 0.987 9 D CA 1.505 55.546 54.000 0.069 0.000 0.829 9 D CB 0.217 41.052 40.800 0.057 0.000 0.961 9 D HN 0.489 nan 8.370 nan 0.000 0.460 10 S N -1.152 114.586 115.700 0.063 0.000 2.565 10 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 10 S C -1.281 173.357 174.600 0.063 0.000 1.153 10 S CA -1.017 57.222 58.200 0.065 0.000 0.835 10 S CB 2.294 65.529 63.200 0.059 0.000 1.122 10 S HN 0.013 nan 8.310 nan 0.000 0.462 11 L N 0.896 122.160 121.223 0.069 0.000 2.393 11 L HA 0.914 5.254 4.340 -0.000 0.000 0.260 11 L C -0.770 176.140 176.870 0.067 0.000 1.002 11 L CA -0.470 54.406 54.840 0.060 0.000 0.818 11 L CB 2.095 44.185 42.059 0.052 0.000 1.369 11 L HN 1.223 nan 8.230 nan 0.000 0.412 12 A N 3.328 126.185 122.820 0.061 0.000 2.285 12 A HA 0.787 5.107 4.320 -0.000 0.000 0.310 12 A C -1.488 176.126 177.584 0.050 0.000 1.266 12 A CA -0.460 51.620 52.037 0.072 0.000 0.832 12 A CB 0.977 20.027 19.000 0.083 0.000 1.163 12 A HN 0.397 nan 8.150 nan 0.000 0.499 13 V N 2.238 122.177 119.914 0.041 0.000 2.588 13 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 13 V C 0.252 176.343 176.094 -0.006 0.000 1.042 13 V CA -0.633 61.674 62.300 0.013 0.000 0.877 13 V CB 2.184 34.008 31.823 0.001 0.000 0.996 13 V HN 0.896 nan 8.190 nan 0.000 0.425 14 S N 5.110 120.797 115.700 -0.022 0.000 2.531 14 S HA 0.461 4.931 4.470 -0.000 0.000 0.279 14 S C -0.042 174.525 174.600 -0.056 0.000 1.305 14 S CA -0.567 57.605 58.200 -0.047 0.000 1.058 14 S CB 0.392 63.565 63.200 -0.046 0.000 0.899 14 S HN 0.470 nan 8.310 nan 0.000 0.493 15 L N 2.838 124.019 121.223 -0.071 0.000 2.605 15 L HA 0.153 4.493 4.340 -0.000 0.000 0.296 15 L C 1.707 178.539 176.870 -0.064 0.000 1.255 15 L CA 1.585 56.384 54.840 -0.068 0.000 0.879 15 L CB -0.769 41.244 42.059 -0.077 0.000 1.124 15 L HN 1.024 nan 8.230 nan 0.000 0.507 16 G N 0.599 109.359 108.800 -0.067 0.000 2.417 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.233 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.233 16 G C 0.459 175.317 174.900 -0.069 0.000 1.103 16 G CA 0.214 45.274 45.100 -0.067 0.000 0.647 16 G HN 0.624 nan 8.290 nan 0.000 0.512 17 E N 0.750 120.913 120.200 -0.062 0.000 2.478 17 E HA 0.294 4.644 4.350 -0.000 0.000 0.262 17 E C 0.770 177.326 176.600 -0.073 0.000 1.243 17 E CA 0.127 56.492 56.400 -0.058 0.000 1.039 17 E CB 0.324 29.996 29.700 -0.046 0.000 0.983 17 E HN 0.510 nan 8.360 nan 0.000 0.479 18 R N 0.736 121.195 120.500 -0.068 0.000 2.445 18 R HA 0.346 4.686 4.340 -0.000 0.000 0.308 18 R C -1.185 175.070 176.300 -0.076 0.000 0.961 18 R CA -0.550 55.500 56.100 -0.083 0.000 0.862 18 R CB 0.944 31.200 30.300 -0.074 0.000 1.144 18 R HN 0.347 nan 8.270 nan 0.000 0.447 19 V N 0.563 120.419 119.914 -0.096 0.000 2.628 19 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 19 V C -0.327 175.702 176.094 -0.108 0.000 1.045 19 V CA -0.696 61.551 62.300 -0.088 0.000 0.905 19 V CB 1.621 33.388 31.823 -0.092 0.000 0.997 19 V HN 0.891 nan 8.190 nan 0.000 0.436 20 T N 2.593 117.096 114.554 -0.085 0.000 2.809 20 T HA 0.727 5.077 4.350 -0.000 0.000 0.284 20 T C -0.737 173.918 174.700 -0.076 0.000 0.992 20 T CA -0.538 61.505 62.100 -0.094 0.000 0.957 20 T CB 1.199 70.032 68.868 -0.058 0.000 0.942 20 T HN 0.715 nan 8.240 nan 0.000 0.439 21 L N 3.579 124.725 121.223 -0.128 0.000 2.317 21 L HA 0.531 4.870 4.340 -0.000 0.000 0.281 21 L C 0.033 176.937 176.870 0.056 0.000 1.024 21 L CA -1.116 53.694 54.840 -0.050 0.000 0.810 21 L CB 1.522 43.507 42.059 -0.123 0.000 1.240 21 L HN 0.670 nan 8.230 nan 0.000 0.427 22 N N 1.383 120.187 118.700 0.174 0.000 2.495 22 N HA 0.407 5.146 4.740 -0.000 0.000 0.280 22 N C -1.009 174.749 175.510 0.413 0.000 1.168 22 N CA -0.281 52.922 53.050 0.254 0.000 0.978 22 N CB 2.068 40.652 38.487 0.162 0.000 1.191 22 N HN 0.495 nan 8.380 nan 0.000 0.497 23 c N 1.504 120.348 118.600 0.407 0.000 2.887 23 c HA 0.335 4.905 4.570 -0.000 0.000 0.379 23 c C -0.874 173.370 174.090 0.257 0.000 1.064 23 c CA -0.857 55.651 56.329 0.297 0.000 1.282 23 c CB -0.395 42.228 42.510 0.188 0.000 1.749 23 c HN 0.764 nan 8.230 nan 0.000 0.489 24 K N 4.269 124.767 120.400 0.164 0.000 2.394 24 K HA 0.664 4.984 4.320 -0.000 0.000 0.260 24 K C 0.046 176.699 176.600 0.088 0.000 0.967 24 K CA 0.010 56.386 56.287 0.148 0.000 0.855 24 K CB 1.247 33.810 32.500 0.105 0.000 1.101 24 K HN 0.825 nan 8.250 nan 0.000 0.433 25 S N 1.953 117.709 115.700 0.094 0.000 2.541 25 S HA 0.089 4.559 4.470 -0.000 0.000 0.283 25 S C 1.058 175.664 174.600 0.011 0.000 1.196 25 S CA -0.369 57.841 58.200 0.016 0.000 1.062 25 S CB 1.608 64.784 63.200 -0.039 0.000 1.009 25 S HN 0.693 nan 8.310 nan 0.000 0.502 26 S N 1.524 117.217 115.700 -0.012 0.000 2.469 26 S HA -0.040 4.430 4.470 -0.000 0.000 0.238 26 S C 0.470 175.052 174.600 -0.030 0.000 0.998 26 S CA 0.398 58.590 58.200 -0.014 0.000 0.957 26 S CB -0.614 62.578 63.200 -0.014 0.000 0.764 26 S HN 0.835 nan 8.310 nan 0.000 0.514 27 Q N 0.464 120.231 119.800 -0.056 0.000 2.416 27 Q HA 0.454 4.794 4.340 -0.000 0.000 0.281 27 Q C -1.097 174.826 176.000 -0.129 0.000 1.067 27 Q CA -0.576 55.171 55.803 -0.093 0.000 0.809 27 Q CB 2.083 30.747 28.738 -0.125 0.000 1.418 27 Q HN 0.249 nan 8.270 nan 0.000 0.411 28 S N 0.943 116.558 115.700 -0.142 0.000 2.563 28 S HA 0.102 4.572 4.470 -0.000 0.000 0.284 28 S C 0.479 174.883 174.600 -0.328 0.000 1.331 28 S CA -0.020 58.097 58.200 -0.137 0.000 1.047 28 S CB 0.191 63.329 63.200 -0.103 0.000 0.859 28 S HN 0.563 nan 8.310 nan 0.000 0.514 29 L N 3.476 124.626 121.223 -0.122 0.000 2.910 29 L HA 0.381 4.721 4.340 -0.000 0.000 0.252 29 L C -0.215 176.784 176.870 0.215 0.000 1.195 29 L CA -0.378 54.369 54.840 -0.155 0.000 1.003 29 L CB 0.152 42.168 42.059 -0.071 0.000 1.328 29 L HN 0.458 nan 8.230 nan 0.000 0.540 30 L N 0.440 121.760 121.223 0.161 0.000 2.257 30 L HA 0.298 4.638 4.340 -0.000 0.000 0.290 30 L C -0.643 176.479 176.870 0.421 0.000 1.044 30 L CA -0.440 54.590 54.840 0.316 0.000 0.810 30 L CB 0.424 42.591 42.059 0.181 0.000 1.193 30 L HN -0.038 nan 8.230 nan 0.000 0.425 31 Y N 4.013 124.595 120.300 0.470 0.000 2.585 31 Y HA 0.173 4.722 4.550 -0.000 0.000 0.354 31 Y C 1.652 177.685 175.900 0.221 0.000 1.024 31 Y CA -0.065 58.283 58.100 0.413 0.000 1.321 31 Y CB 0.481 39.241 38.460 0.500 0.000 1.151 31 Y HN 0.897 nan 8.280 nan 0.000 0.525 32 S N 2.241 117.950 115.700 0.014 0.000 2.421 32 S HA -0.304 4.165 4.470 -0.000 0.000 0.239 32 S C 2.102 176.474 174.600 -0.381 0.000 1.054 32 S CA 1.609 59.719 58.200 -0.151 0.000 1.035 32 S CB -1.069 62.078 63.200 -0.087 0.000 0.840 32 S HN 0.831 nan 8.310 nan 0.000 0.475 33 G N 3.010 111.217 108.800 -0.990 0.000 2.404 33 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 33 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 33 G C 1.145 175.809 174.900 -0.392 0.000 1.174 33 G CA 0.890 45.480 45.100 -0.850 0.000 0.780 33 G HN 0.818 nan 8.290 nan 0.000 0.537 34 N N -1.357 117.197 118.700 -0.243 0.000 2.238 34 N HA 0.099 4.839 4.740 -0.000 0.000 0.235 34 N C 0.453 175.957 175.510 -0.009 0.000 1.209 34 N CA -0.237 52.793 53.050 -0.033 0.000 0.879 34 N CB 0.243 38.768 38.487 0.064 0.000 1.136 34 N HN 0.068 nan 8.380 nan 0.000 0.517 35 Q N -0.379 119.422 119.800 0.002 0.000 2.434 35 Q HA -0.217 4.123 4.340 -0.000 0.000 0.299 35 Q C -0.902 175.137 176.000 0.065 0.000 1.286 35 Q CA 1.121 56.946 55.803 0.037 0.000 0.872 35 Q CB -1.608 27.126 28.738 -0.006 0.000 1.193 35 Q HN 0.662 nan 8.270 nan 0.000 0.466 36 K N 0.454 120.939 120.400 0.143 0.000 2.156 36 K HA 0.434 4.754 4.320 -0.000 0.000 0.250 36 K C 0.110 176.855 176.600 0.242 0.000 0.955 36 K CA -0.787 55.534 56.287 0.058 0.000 0.855 36 K CB 1.016 33.365 32.500 -0.252 0.000 1.101 36 K HN -0.000 nan 8.250 nan 0.000 0.434 37 N N 2.115 120.946 118.700 0.219 0.000 2.469 37 N HA 0.152 4.892 4.740 -0.000 0.000 0.253 37 N C -1.157 174.428 175.510 0.124 0.000 0.970 37 N CA -0.291 52.943 53.050 0.307 0.000 0.940 37 N CB 0.816 39.565 38.487 0.437 0.000 1.128 37 N HN 0.422 nan 8.380 nan 0.000 0.503 38 Y N 2.492 122.819 120.300 0.045 0.000 2.724 38 Y HA 0.255 4.805 4.550 -0.000 0.000 0.354 38 Y C 0.288 175.409 175.900 -1.298 0.000 1.270 38 Y CA -0.226 57.495 58.100 -0.630 0.000 1.902 38 Y CB -0.048 38.148 38.460 -0.440 0.000 1.981 38 Y HN 0.385 nan 8.280 nan 0.000 0.428 39 L N 0.955 121.621 121.223 -0.928 0.000 2.409 39 L HA 0.994 5.334 4.340 -0.000 0.000 0.262 39 L C -1.167 175.371 176.870 -0.553 0.000 0.992 39 L CA -0.654 53.669 54.840 -0.862 0.000 0.817 39 L CB 1.811 43.198 42.059 -1.120 0.000 1.350 39 L HN 0.196 nan 8.230 nan 0.000 0.411 40 A N 2.775 125.295 122.820 -0.500 0.000 2.498 40 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 40 A C -2.297 174.954 177.584 -0.556 0.000 1.075 40 A CA -0.439 51.356 52.037 -0.402 0.000 0.714 40 A CB 1.031 19.852 19.000 -0.299 0.000 1.299 40 A HN 0.723 nan 8.150 nan 0.000 0.407 41 W N 0.180 121.302 121.300 -0.297 0.000 2.632 41 W HA 0.667 5.327 4.660 -0.000 0.000 0.328 41 W C -1.248 175.049 176.519 -0.371 0.000 1.044 41 W CA 0.125 57.359 57.345 -0.186 0.000 1.225 41 W CB 1.577 30.998 29.460 -0.064 0.000 1.396 41 W HN 0.587 nan 8.180 nan 0.000 0.499 42 Y N 1.718 122.239 120.300 0.367 0.000 2.409 42 Y HA 0.339 4.889 4.550 -0.000 0.000 0.343 42 Y C 0.020 176.027 175.900 0.177 0.000 0.973 42 Y CA -1.343 56.917 58.100 0.266 0.000 1.064 42 Y CB 2.049 40.689 38.460 0.300 0.000 1.207 42 Y HN 0.274 nan 8.280 nan 0.000 0.452 43 Q N 3.489 123.399 119.800 0.184 0.000 2.322 43 Q HA 0.387 4.727 4.340 -0.000 0.000 0.265 43 Q C -1.513 174.441 176.000 -0.076 0.000 0.985 43 Q CA -0.711 54.984 55.803 -0.181 0.000 0.849 43 Q CB 1.690 30.329 28.738 -0.165 0.000 1.274 43 Q HN 0.815 nan 8.270 nan 0.000 0.449 44 Q N 3.549 123.246 119.800 -0.171 0.000 2.323 44 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 44 Q C -1.591 174.356 176.000 -0.088 0.000 1.048 44 Q CA -0.559 55.218 55.803 -0.043 0.000 0.792 44 Q CB 1.801 30.597 28.738 0.096 0.000 1.280 44 Q HN 0.529 nan 8.270 nan 0.000 0.441 45 K N 3.829 124.205 120.400 -0.041 0.000 2.156 45 K HA 0.470 4.790 4.320 -0.000 0.000 0.254 45 K C -2.417 174.179 176.600 -0.007 0.000 0.950 45 K CA -1.993 54.279 56.287 -0.024 0.000 0.849 45 K CB 1.346 33.843 32.500 -0.006 0.000 1.100 45 K HN 0.471 nan 8.250 nan 0.000 0.434 46 P HA -0.187 nan 4.420 nan 0.000 0.257 46 P C 0.192 177.489 177.300 -0.005 0.000 1.144 46 P CA 0.940 64.040 63.100 -0.000 0.000 0.761 46 P CB -0.133 31.570 31.700 0.004 0.000 0.734 47 G N 2.842 111.637 108.800 -0.010 0.000 2.352 47 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.283 47 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.283 47 G C -0.402 174.489 174.900 -0.015 0.000 0.946 47 G CA -0.043 45.047 45.100 -0.017 0.000 1.317 47 G HN 0.721 nan 8.290 nan 0.000 0.478 48 Q N -0.706 119.084 119.800 -0.017 0.000 2.403 48 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 48 Q C 0.039 176.027 176.000 -0.020 0.000 0.991 48 Q CA -0.383 55.412 55.803 -0.014 0.000 0.906 48 Q CB 1.715 30.450 28.738 -0.004 0.000 1.422 48 Q HN 0.818 nan 8.270 nan 0.000 0.400 49 S N 1.726 117.413 115.700 -0.022 0.000 2.571 49 S HA 0.195 4.665 4.470 -0.000 0.000 0.297 49 S C -2.257 172.336 174.600 -0.012 0.000 1.234 49 S CA -0.888 57.293 58.200 -0.032 0.000 1.120 49 S CB -0.410 62.776 63.200 -0.024 0.000 0.923 49 S HN 0.269 nan 8.310 nan 0.000 0.504 50 P HA 0.110 nan 4.420 nan 0.000 0.268 50 P C -0.316 177.052 177.300 0.113 0.000 1.189 50 P CA 0.093 63.214 63.100 0.035 0.000 0.771 50 P CB 0.329 31.997 31.700 -0.053 0.000 0.822 51 K N 2.056 122.576 120.400 0.200 0.000 2.292 51 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 51 K C -1.375 175.422 176.600 0.328 0.000 0.940 51 K CA -0.937 55.480 56.287 0.216 0.000 0.811 51 K CB 0.629 33.195 32.500 0.110 0.000 1.120 51 K HN 0.205 nan 8.250 nan 0.000 0.428 52 L N 6.335 127.732 121.223 0.290 0.000 2.369 52 L HA 0.226 4.566 4.340 -0.000 0.000 0.279 52 L C -0.150 176.729 176.870 0.016 0.000 1.108 52 L CA 0.579 55.462 54.840 0.072 0.000 0.852 52 L CB -0.115 42.010 42.059 0.110 0.000 1.169 52 L HN 0.866 nan 8.230 nan 0.000 0.452 53 L N 4.919 126.124 121.223 -0.030 0.000 2.296 53 L HA 0.239 4.579 4.340 -0.000 0.000 0.193 53 L C 0.170 177.062 176.870 0.038 0.000 1.123 53 L CA 0.028 54.858 54.840 -0.015 0.000 0.805 53 L CB -0.102 41.902 42.059 -0.091 0.000 1.004 53 L HN 0.428 nan 8.230 nan 0.000 0.478 54 I N -1.034 119.586 120.570 0.083 0.000 2.460 54 I HA 0.311 4.480 4.170 -0.000 0.000 0.298 54 I C -0.838 175.368 176.117 0.149 0.000 0.989 54 I CA -0.556 60.842 61.300 0.163 0.000 1.173 54 I CB 1.182 39.343 38.000 0.267 0.000 1.338 54 I HN -0.001 nan 8.210 nan 0.000 0.456 55 Y N 3.167 123.498 120.300 0.052 0.000 2.576 55 Y HA 0.437 4.987 4.550 -0.000 0.000 0.346 55 Y C -0.801 175.206 175.900 0.179 0.000 1.018 55 Y CA -0.831 57.249 58.100 -0.032 0.000 1.050 55 Y CB 1.623 39.968 38.460 -0.191 0.000 1.280 55 Y HN 0.622 nan 8.280 nan 0.000 0.474 56 W N 3.958 125.105 121.300 -0.255 0.000 5.963 56 W HA -0.211 4.449 4.660 -0.000 0.000 0.400 56 W C 1.147 177.671 176.519 0.008 0.000 1.530 56 W CA 0.663 57.955 57.345 -0.089 0.000 1.004 56 W CB -1.480 28.012 29.460 0.054 0.000 2.706 56 W HN 0.996 nan 8.180 nan 0.000 1.495 57 A N -1.625 121.294 122.820 0.166 0.000 4.488 57 A HA -0.432 3.888 4.320 -0.000 0.000 0.251 57 A C 1.527 179.322 177.584 0.353 0.000 0.621 57 A CA 2.957 55.174 52.037 0.300 0.000 1.120 57 A CB -1.789 17.525 19.000 0.523 0.000 1.151 57 A HN 1.686 nan 8.150 nan 0.000 0.664 58 S N -3.059 112.813 115.700 0.287 0.000 3.041 58 S HA 0.622 5.092 4.470 -0.000 0.000 0.244 58 S C -0.047 174.672 174.600 0.199 0.000 0.837 58 S CA 0.990 59.324 58.200 0.224 0.000 1.206 58 S CB -0.174 63.133 63.200 0.178 0.000 1.218 58 S HN 2.146 nan 8.310 nan 0.000 0.591 59 A N 2.064 125.034 122.820 0.250 0.000 2.736 59 A HA 0.655 4.975 4.320 -0.000 0.000 0.335 59 A C 0.345 178.049 177.584 0.200 0.000 1.446 59 A CA -0.594 51.584 52.037 0.235 0.000 1.028 59 A CB 0.046 19.252 19.000 0.344 0.000 1.154 59 A HN 0.545 nan 8.150 nan 0.000 0.507 60 R N 1.779 122.368 120.500 0.149 0.000 2.638 60 R HA 0.045 4.385 4.340 -0.000 0.000 0.268 60 R C -0.068 176.299 176.300 0.112 0.000 1.006 60 R CA 0.315 56.489 56.100 0.124 0.000 1.088 60 R CB 0.433 30.799 30.300 0.111 0.000 0.950 60 R HN 0.658 nan 8.270 nan 0.000 0.419 61 E N 1.564 121.820 120.200 0.094 0.000 2.373 61 E HA -0.059 4.291 4.350 -0.000 0.000 0.263 61 E C 0.835 177.473 176.600 0.065 0.000 1.073 61 E CA 0.096 56.539 56.400 0.072 0.000 0.894 61 E CB 1.602 31.334 29.700 0.053 0.000 1.008 61 E HN 0.732 nan 8.360 nan 0.000 0.420 62 S N 1.757 117.487 115.700 0.050 0.000 2.422 62 S HA -0.243 4.227 4.470 -0.000 0.000 0.241 62 S C 1.489 176.118 174.600 0.049 0.000 1.076 62 S CA 2.167 60.394 58.200 0.044 0.000 1.066 62 S CB -0.081 63.137 63.200 0.031 0.000 0.890 62 S HN 0.675 nan 8.310 nan 0.000 0.465 63 G N -0.608 108.224 108.800 0.054 0.000 2.850 63 G HA2 0.306 4.265 3.960 -0.000 0.000 0.211 63 G HA3 0.306 4.265 3.960 -0.000 0.000 0.211 63 G C 0.193 175.143 174.900 0.083 0.000 1.124 63 G CA 0.030 45.166 45.100 0.061 0.000 0.769 63 G HN 0.392 nan 8.290 nan 0.000 0.535 64 V N 3.695 123.667 119.914 0.098 0.000 2.673 64 V HA 0.142 4.262 4.120 -0.000 0.000 0.303 64 V C -1.399 174.795 176.094 0.166 0.000 1.046 64 V CA -1.199 61.191 62.300 0.149 0.000 1.126 64 V CB 1.063 32.972 31.823 0.144 0.000 0.934 64 V HN 0.194 nan 8.190 nan 0.000 0.487 65 P HA 0.134 nan 4.420 nan 0.000 0.269 65 P C -0.056 177.308 177.300 0.107 0.000 1.209 65 P CA -0.260 62.915 63.100 0.125 0.000 0.776 65 P CB 0.826 32.579 31.700 0.089 0.000 0.876 66 D N 1.541 121.965 120.400 0.040 0.000 2.182 66 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 66 D C 1.907 178.189 176.300 -0.029 0.000 0.986 66 D CA 1.363 55.375 54.000 0.020 0.000 0.847 66 D CB -0.462 40.338 40.800 0.000 0.000 0.942 66 D HN 0.551 nan 8.370 nan 0.000 0.467 67 R N 0.070 120.492 120.500 -0.130 0.000 2.371 67 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 67 R C -0.103 176.001 176.300 -0.327 0.000 1.132 67 R CA 0.545 56.487 56.100 -0.263 0.000 1.027 67 R CB -0.733 29.333 30.300 -0.389 0.000 0.848 67 R HN 0.145 nan 8.270 nan 0.000 0.479 68 F N 0.907 120.823 119.950 -0.058 0.000 2.411 68 F HA 0.372 4.899 4.527 -0.000 0.000 0.352 68 F C -0.062 175.691 175.800 -0.078 0.000 1.123 68 F CA -0.778 57.169 58.000 -0.088 0.000 1.044 68 F CB 2.017 40.985 39.000 -0.053 0.000 1.135 68 F HN -0.094 nan 8.300 nan 0.000 0.461 69 S N 1.619 117.378 115.700 0.099 0.000 2.546 69 S HA 0.657 5.127 4.470 -0.000 0.000 0.272 69 S C -0.377 174.194 174.600 -0.049 0.000 1.140 69 S CA -0.866 57.350 58.200 0.027 0.000 0.920 69 S CB 1.944 65.152 63.200 0.013 0.000 1.083 69 S HN 0.819 nan 8.310 nan 0.000 0.476 70 G N 1.364 110.162 108.800 -0.003 0.000 2.416 70 G HA2 0.712 4.672 3.960 -0.000 0.000 0.329 70 G HA3 0.712 4.672 3.960 -0.000 0.000 0.329 70 G C -0.437 174.533 174.900 0.117 0.000 1.173 70 G CA -0.490 44.619 45.100 0.014 0.000 0.929 70 G HN 0.854 nan 8.290 nan 0.000 0.475 71 S N -0.035 115.751 115.700 0.144 0.000 2.776 71 S HA 0.970 5.440 4.470 -0.000 0.000 0.292 71 S C 0.049 174.727 174.600 0.130 0.000 1.187 71 S CA 0.068 58.342 58.200 0.123 0.000 0.834 71 S CB 1.606 64.830 63.200 0.040 0.000 1.199 71 S HN 2.577 nan 8.310 nan 0.000 0.514 72 G N -0.307 108.464 108.800 -0.048 0.000 2.423 72 G HA2 0.435 4.394 3.960 -0.000 0.000 0.684 72 G HA3 0.435 4.394 3.960 -0.000 0.000 0.684 72 G C -0.561 174.018 174.900 -0.536 0.000 1.309 72 G CA 0.089 44.974 45.100 -0.358 0.000 0.950 72 G HN 2.167 nan 8.290 nan 0.000 0.587 73 S N -0.866 114.330 115.700 -0.841 0.000 2.558 73 S HA 0.797 5.267 4.470 -0.000 0.000 0.277 73 S C 1.066 175.403 174.600 -0.439 0.000 1.143 73 S CA 1.144 59.038 58.200 -0.509 0.000 0.865 73 S CB 1.021 64.116 63.200 -0.175 0.000 1.102 73 S HN 3.113 nan 8.310 nan 0.000 0.454 74 G N 3.237 111.989 108.800 -0.080 0.000 2.687 74 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.303 74 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.303 74 G C 1.026 176.001 174.900 0.125 0.000 1.209 74 G CA 1.138 46.252 45.100 0.023 0.000 0.968 74 G HN 1.472 nan 8.290 nan 0.000 0.549 75 T N 1.355 115.920 114.554 0.018 0.000 2.939 75 T HA 0.215 4.565 4.350 -0.000 0.000 0.254 75 T C 0.457 175.244 174.700 0.145 0.000 1.041 75 T CA 1.453 63.607 62.100 0.091 0.000 1.142 75 T CB -0.043 68.837 68.868 0.020 0.000 0.874 75 T HN 0.519 nan 8.240 nan 0.000 0.452 76 D N 0.823 121.175 120.400 -0.081 0.000 2.303 76 D HA 0.491 5.131 4.640 -0.000 0.000 0.236 76 D C -1.072 175.040 176.300 -0.313 0.000 1.068 76 D CA -0.215 53.755 54.000 -0.050 0.000 0.830 76 D CB 1.300 42.074 40.800 -0.044 0.000 1.109 76 D HN 0.118 nan 8.370 nan 0.000 0.496 77 F N 0.067 120.093 119.950 0.126 0.000 2.639 77 F HA 0.578 5.105 4.527 -0.000 0.000 0.339 77 F C 0.701 176.672 175.800 0.284 0.000 1.071 77 F CA -0.788 57.340 58.000 0.213 0.000 0.994 77 F CB 2.162 41.326 39.000 0.274 0.000 1.341 77 F HN 0.029 nan 8.300 nan 0.000 0.498 78 T N 1.126 115.959 114.554 0.466 0.000 3.159 78 T HA 0.525 4.874 4.350 -0.000 0.000 0.343 78 T C -2.328 172.281 174.700 -0.152 0.000 1.364 78 T CA -0.506 61.710 62.100 0.192 0.000 1.102 78 T CB 1.008 69.922 68.868 0.077 0.000 1.263 78 T HN 0.630 nan 8.240 nan 0.000 0.477 79 L N 4.287 125.106 121.223 -0.672 0.000 2.307 79 L HA 0.856 5.195 4.340 -0.000 0.000 0.284 79 L C -0.432 176.161 176.870 -0.462 0.000 1.023 79 L CA 0.252 54.544 54.840 -0.913 0.000 0.810 79 L CB 1.841 42.866 42.059 -1.724 0.000 1.231 79 L HN 0.862 nan 8.230 nan 0.000 0.423 80 T N 5.996 120.388 114.554 -0.269 0.000 2.861 80 T HA 0.586 4.936 4.350 -0.000 0.000 0.287 80 T C -0.344 174.287 174.700 -0.115 0.000 1.003 80 T CA -0.232 61.767 62.100 -0.168 0.000 0.977 80 T CB 1.222 70.019 68.868 -0.119 0.000 0.996 80 T HN 0.415 nan 8.240 nan 0.000 0.448 81 I N 2.883 123.357 120.570 -0.161 0.000 2.330 81 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 81 I C 1.703 177.685 176.117 -0.226 0.000 1.025 81 I CA -0.662 60.465 61.300 -0.289 0.000 1.197 81 I CB 1.517 39.298 38.000 -0.364 0.000 1.358 81 I HN 0.812 nan 8.210 nan 0.000 0.467 82 S N 3.645 119.221 115.700 -0.205 0.000 2.359 82 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 82 S C 0.883 175.399 174.600 -0.139 0.000 1.039 82 S CA 0.836 58.949 58.200 -0.144 0.000 1.042 82 S CB -0.151 62.978 63.200 -0.118 0.000 0.915 82 S HN 0.575 nan 8.310 nan 0.000 0.439 83 S N 2.158 117.757 115.700 -0.169 0.000 2.664 83 S HA 0.562 5.032 4.470 -0.000 0.000 0.262 83 S C -0.154 174.344 174.600 -0.171 0.000 1.229 83 S CA -0.733 57.383 58.200 -0.140 0.000 1.151 83 S CB 1.377 64.510 63.200 -0.112 0.000 1.054 83 S HN 0.574 nan 8.310 nan 0.000 0.483 84 V N 1.348 121.171 119.914 -0.152 0.000 3.388 84 V HA 0.259 4.378 4.120 -0.000 0.000 0.301 84 V C 0.341 176.370 176.094 -0.109 0.000 1.160 84 V CA 0.029 62.245 62.300 -0.140 0.000 1.277 84 V CB 0.249 32.022 31.823 -0.082 0.000 1.018 84 V HN 0.732 nan 8.190 nan 0.000 0.504 85 Q N 0.291 120.043 119.800 -0.080 0.000 2.501 85 Q HA 0.637 4.977 4.340 -0.000 0.000 0.288 85 Q C 0.696 176.689 176.000 -0.013 0.000 1.051 85 Q CA -0.156 55.617 55.803 -0.051 0.000 0.788 85 Q CB 2.207 30.912 28.738 -0.054 0.000 1.469 85 Q HN 0.917 nan 8.270 nan 0.000 0.416 86 A N 1.936 124.749 122.820 -0.012 0.000 1.892 86 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 86 A C 1.326 178.931 177.584 0.035 0.000 1.188 86 A CA 2.331 54.368 52.037 0.000 0.000 0.631 86 A CB -0.656 18.335 19.000 -0.014 0.000 0.822 86 A HN 0.794 nan 8.150 nan 0.000 0.447 87 E N -0.341 119.886 120.200 0.046 0.000 2.472 87 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 87 E C 0.049 176.732 176.600 0.139 0.000 1.046 87 E CA 1.015 57.462 56.400 0.078 0.000 0.871 87 E CB -0.286 29.458 29.700 0.074 0.000 0.806 87 E HN 0.500 nan 8.360 nan 0.000 0.533 88 D N 1.177 121.674 120.400 0.161 0.000 2.328 88 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 88 D C 0.166 176.652 176.300 0.310 0.000 1.066 88 D CA 0.056 54.239 54.000 0.305 0.000 0.861 88 D CB 0.503 41.456 40.800 0.256 0.000 0.912 88 D HN 0.083 nan 8.370 nan 0.000 0.521 89 V N 0.366 120.390 119.914 0.184 0.000 2.479 89 V HA 0.466 4.586 4.120 -0.000 0.000 0.281 89 V C 0.070 176.241 176.094 0.128 0.000 1.031 89 V CA 0.430 62.824 62.300 0.157 0.000 1.038 89 V CB 0.024 31.908 31.823 0.102 0.000 0.981 89 V HN 0.317 nan 8.190 nan 0.000 0.478 90 A N 5.312 128.198 122.820 0.110 0.000 2.645 90 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 90 A C -1.351 176.150 177.584 -0.139 0.000 1.030 90 A CA -0.026 51.978 52.037 -0.053 0.000 0.566 90 A CB 0.721 19.615 19.000 -0.177 0.000 1.527 90 A HN 1.138 nan 8.150 nan 0.000 0.684 91 V N 0.402 120.113 119.914 -0.338 0.000 2.495 91 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 91 V C -1.406 174.264 176.094 -0.707 0.000 1.031 91 V CA -0.349 61.722 62.300 -0.382 0.000 0.871 91 V CB 1.270 32.900 31.823 -0.323 0.000 0.988 91 V HN 0.680 nan 8.190 nan 0.000 0.432 92 Y N 3.508 123.679 120.300 -0.215 0.000 2.360 92 Y HA 0.677 5.227 4.550 -0.000 0.000 0.337 92 Y C -0.570 175.227 175.900 -0.172 0.000 1.039 92 Y CA -0.506 57.558 58.100 -0.060 0.000 1.109 92 Y CB 1.577 40.092 38.460 0.091 0.000 1.201 92 Y HN 0.512 nan 8.280 nan 0.000 0.458 93 Y N 1.640 122.185 120.300 0.408 0.000 2.425 93 Y HA 0.536 5.086 4.550 -0.000 0.000 0.344 93 Y C -0.223 175.761 175.900 0.139 0.000 0.969 93 Y CA -1.801 56.480 58.100 0.301 0.000 1.052 93 Y CB 1.543 40.190 38.460 0.312 0.000 1.215 93 Y HN 0.745 nan 8.280 nan 0.000 0.451 94 c N 2.644 121.234 118.600 -0.016 0.000 2.411 94 c HA 0.858 5.428 4.570 -0.000 0.000 0.330 94 c C -0.761 173.188 174.090 -0.236 0.000 1.224 94 c CA -0.688 55.270 56.329 -0.619 0.000 1.770 94 c CB 1.361 43.073 42.510 -1.330 0.000 2.297 94 c HN 0.868 nan 8.230 nan 0.000 0.507 95 Q N 2.134 121.730 119.800 -0.339 0.000 2.289 95 Q HA 0.478 4.818 4.340 -0.000 0.000 0.270 95 Q C -1.498 174.239 176.000 -0.438 0.000 1.038 95 Q CA -0.059 55.511 55.803 -0.390 0.000 0.812 95 Q CB 2.302 30.739 28.738 -0.502 0.000 1.300 95 Q HN 0.974 nan 8.270 nan 0.000 0.427 96 Q N 2.216 121.754 119.800 -0.437 0.000 2.257 96 Q HA 0.333 4.673 4.340 -0.000 0.000 0.255 96 Q C -1.002 174.773 176.000 -0.375 0.000 0.920 96 Q CA -0.260 55.252 55.803 -0.485 0.000 0.927 96 Q CB 0.591 29.107 28.738 -0.371 0.000 1.229 96 Q HN 0.661 nan 8.270 nan 0.000 0.433 97 Y N 0.220 120.390 120.300 -0.217 0.000 2.720 97 Y HA 0.325 4.875 4.550 -0.000 0.000 0.268 97 Y C 0.402 176.151 175.900 -0.251 0.000 1.142 97 Y CA -1.233 56.721 58.100 -0.242 0.000 1.193 97 Y CB -0.441 37.891 38.460 -0.213 0.000 1.176 97 Y HN 0.751 nan 8.280 nan 0.000 0.542 98 Y N 2.426 122.472 120.300 -0.422 0.000 2.181 98 Y HA -0.015 4.535 4.550 -0.000 0.000 0.288 98 Y C 0.771 176.383 175.900 -0.479 0.000 1.146 98 Y CA 1.106 58.909 58.100 -0.494 0.000 1.164 98 Y CB 0.246 38.488 38.460 -0.364 0.000 0.982 98 Y HN 0.283 nan 8.280 nan 0.000 0.515 99 S N -2.521 113.000 115.700 -0.299 0.000 2.565 99 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 99 S C -1.516 172.902 174.600 -0.304 0.000 1.153 99 S CA -1.068 56.937 58.200 -0.325 0.000 0.835 99 S CB 0.705 63.862 63.200 -0.071 0.000 1.122 99 S HN 0.070 nan 8.310 nan 0.000 0.462 100 Y N 1.789 122.059 120.300 -0.049 0.000 2.300 100 Y HA 0.549 5.099 4.550 -0.000 0.000 0.328 100 Y C -1.610 174.274 175.900 -0.026 0.000 1.270 100 Y CA -1.582 56.496 58.100 -0.036 0.000 1.352 100 Y CB 0.116 38.556 38.460 -0.033 0.000 1.286 100 Y HN 0.538 nan 8.280 nan 0.000 0.536 101 P HA 0.132 nan 4.420 nan 0.000 0.272 101 P C -0.681 176.688 177.300 0.116 0.000 1.223 101 P CA -0.286 62.920 63.100 0.177 0.000 0.784 101 P CB 0.883 32.636 31.700 0.089 0.000 0.923 102 L N 1.562 122.872 121.223 0.146 0.000 2.461 102 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 102 L C 0.879 177.688 176.870 -0.101 0.000 1.197 102 L CA 0.495 55.314 54.840 -0.034 0.000 0.836 102 L CB 0.164 42.204 42.059 -0.031 0.000 1.105 102 L HN 0.575 nan 8.230 nan 0.000 0.477 103 T N -0.829 113.578 114.554 -0.244 0.000 2.916 103 T HA 0.598 4.948 4.350 -0.000 0.000 0.298 103 T C -0.630 173.893 174.700 -0.295 0.000 1.031 103 T CA -0.734 61.270 62.100 -0.159 0.000 0.993 103 T CB 1.186 70.015 68.868 -0.065 0.000 1.045 103 T HN 0.136 nan 8.240 nan 0.000 0.454 104 F N 0.628 120.538 119.950 -0.066 0.000 2.461 104 F HA 0.774 5.301 4.527 -0.000 0.000 0.332 104 F C 1.278 177.058 175.800 -0.033 0.000 1.073 104 F CA -0.691 57.266 58.000 -0.071 0.000 1.017 104 F CB 1.241 40.150 39.000 -0.151 0.000 1.301 104 F HN 0.932 nan 8.300 nan 0.000 0.492 105 G N -0.608 108.342 108.800 0.249 0.000 2.461 105 G HA2 0.480 4.440 3.960 -0.000 0.000 0.329 105 G HA3 0.480 4.440 3.960 -0.000 0.000 0.329 105 G C 0.431 175.505 174.900 0.290 0.000 1.170 105 G CA -0.341 44.875 45.100 0.194 0.000 0.935 105 G HN 0.869 nan 8.290 nan 0.000 0.492 106 A N -0.300 122.651 122.820 0.218 0.000 2.032 106 A HA 0.409 4.729 4.320 -0.000 0.000 0.221 106 A C 1.686 179.487 177.584 0.362 0.000 1.165 106 A CA 1.992 54.167 52.037 0.229 0.000 0.645 106 A CB -0.992 18.094 19.000 0.144 0.000 0.807 106 A HN 2.677 nan 8.150 nan 0.000 0.453 107 G N -3.094 105.894 108.800 0.312 0.000 2.692 107 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 107 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 107 G C -0.453 174.458 174.900 0.018 0.000 1.243 107 G CA -0.359 44.754 45.100 0.021 0.000 0.782 107 G HN 0.834 nan 8.290 nan 0.000 0.625 108 T N 1.393 115.951 114.554 0.005 0.000 2.824 108 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 108 T C 0.088 174.823 174.700 0.058 0.000 0.993 108 T CA -0.575 61.572 62.100 0.078 0.000 0.967 108 T CB 1.844 70.801 68.868 0.148 0.000 0.960 108 T HN 0.739 nan 8.240 nan 0.000 0.441 109 K N 2.725 123.159 120.400 0.057 0.000 2.211 109 K HA 0.539 4.859 4.320 -0.000 0.000 0.275 109 K C -1.245 175.421 176.600 0.110 0.000 1.024 109 K CA -0.846 55.476 56.287 0.059 0.000 0.887 109 K CB 0.450 32.974 32.500 0.040 0.000 1.084 109 K HN 0.365 nan 8.250 nan 0.000 0.463 110 L N 3.865 125.180 121.223 0.155 0.000 2.276 110 L HA 0.422 4.762 4.340 -0.000 0.000 0.286 110 L C -0.757 176.196 176.870 0.138 0.000 1.024 110 L CA 0.141 55.082 54.840 0.167 0.000 0.826 110 L CB 1.037 43.257 42.059 0.268 0.000 1.211 110 L HN 0.748 nan 8.230 nan 0.000 0.422 111 E N 4.127 124.396 120.200 0.116 0.000 2.158 111 E HA 0.401 4.751 4.350 -0.000 0.000 0.271 111 E C -1.460 175.207 176.600 0.111 0.000 0.911 111 E CA -0.903 55.571 56.400 0.124 0.000 0.767 111 E CB 1.358 31.138 29.700 0.135 0.000 1.120 111 E HN 0.427 nan 8.360 nan 0.000 0.405 112 L N 3.666 124.950 121.223 0.102 0.000 2.334 112 L HA 0.363 4.703 4.340 -0.000 0.000 0.277 112 L C 0.279 177.202 176.870 0.089 0.000 1.075 112 L CA -0.104 54.773 54.840 0.061 0.000 0.804 112 L CB 0.833 42.901 42.059 0.016 0.000 1.174 112 L HN 0.368 nan 8.230 nan 0.000 0.438 113 K N 2.965 123.373 120.400 0.012 0.000 2.143 113 K HA 0.703 5.023 4.320 -0.000 0.000 0.272 113 K C -0.280 176.087 176.600 -0.389 0.000 1.001 113 K CA -0.648 55.604 56.287 -0.059 0.000 0.915 113 K CB 1.495 33.989 32.500 -0.010 0.000 1.047 113 K HN 0.650 nan 8.250 nan 0.000 0.458 114 R N -0.665 119.228 120.500 -1.011 0.000 2.795 114 R HA 0.338 4.678 4.340 -0.000 0.000 0.268 114 R C -1.148 174.754 176.300 -0.663 0.000 1.041 114 R CA -0.887 54.709 56.100 -0.841 0.000 0.927 114 R CB 0.700 30.545 30.300 -0.757 0.000 1.235 114 R HN 0.573 nan 8.270 nan 0.000 0.463 115 T N 0.251 114.601 114.554 -0.340 0.000 2.928 115 T HA 0.196 4.545 4.350 -0.000 0.000 0.305 115 T C 0.754 175.414 174.700 -0.068 0.000 1.035 115 T CA -0.707 61.303 62.100 -0.151 0.000 1.145 115 T CB 0.662 69.477 68.868 -0.087 0.000 0.963 115 T HN 0.342 nan 8.240 nan 0.000 0.545 116 V N 2.136 122.077 119.914 0.045 0.000 2.694 116 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 116 V C 0.743 176.949 176.094 0.186 0.000 1.054 116 V CA -0.053 62.357 62.300 0.183 0.000 1.161 116 V CB -0.462 31.445 31.823 0.140 0.000 0.916 116 V HN 1.237 nan 8.190 nan 0.000 0.490 117 A N 4.270 127.275 122.820 0.308 0.000 2.359 117 A HA 0.854 5.174 4.320 -0.000 0.000 0.303 117 A C -0.062 177.746 177.584 0.373 0.000 1.066 117 A CA -0.192 51.996 52.037 0.253 0.000 0.730 117 A CB 1.416 20.530 19.000 0.191 0.000 1.211 117 A HN 1.350 nan 8.150 nan 0.000 0.439 118 A N 3.722 126.717 122.820 0.292 0.000 2.302 118 A HA 0.812 5.132 4.320 -0.000 0.000 0.285 118 A C -2.360 175.331 177.584 0.178 0.000 1.105 118 A CA -1.604 50.633 52.037 0.334 0.000 0.816 118 A CB -0.062 19.075 19.000 0.228 0.000 1.067 118 A HN 0.621 nan 8.150 nan 0.000 0.489 119 P HA 0.118 nan 4.420 nan 0.000 0.275 119 P C -0.412 176.916 177.300 0.047 0.000 1.227 119 P CA -0.032 63.059 63.100 -0.016 0.000 0.781 119 P CB 1.185 32.666 31.700 -0.364 0.000 0.906 120 S N 2.207 117.984 115.700 0.129 0.000 2.434 120 S HA 0.303 4.773 4.470 -0.000 0.000 0.318 120 S C -0.082 174.656 174.600 0.231 0.000 1.062 120 S CA -0.614 57.684 58.200 0.164 0.000 1.116 120 S CB -0.451 62.917 63.200 0.281 0.000 0.977 120 S HN 0.165 nan 8.310 nan 0.000 0.480 121 V N 6.158 126.074 119.914 0.004 0.000 2.732 121 V HA 0.577 4.697 4.120 -0.000 0.000 0.297 121 V C -0.473 175.480 176.094 -0.234 0.000 1.060 121 V CA -0.165 62.141 62.300 0.010 0.000 1.038 121 V CB 0.538 32.313 31.823 -0.081 0.000 1.003 121 V HN 0.746 nan 8.190 nan 0.000 0.481 122 F N 3.096 123.043 119.950 -0.005 0.000 2.643 122 F HA 0.712 5.238 4.527 -0.000 0.000 0.314 122 F C -0.320 175.438 175.800 -0.070 0.000 1.096 122 F CA -0.833 57.106 58.000 -0.102 0.000 0.953 122 F CB 1.867 40.784 39.000 -0.138 0.000 1.345 122 F HN 0.277 nan 8.300 nan 0.000 0.468 123 I N 1.594 122.094 120.570 -0.117 0.000 2.656 123 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 123 I C -1.941 174.021 176.117 -0.257 0.000 1.144 123 I CA -0.618 60.709 61.300 0.044 0.000 1.038 123 I CB 1.644 39.719 38.000 0.126 0.000 1.244 123 I HN 0.394 nan 8.210 nan 0.000 0.420 124 F N 6.857 126.802 119.950 -0.008 0.000 2.518 124 F HA 0.649 5.176 4.527 -0.000 0.000 0.323 124 F C -2.483 173.145 175.800 -0.287 0.000 1.129 124 F CA -2.792 55.132 58.000 -0.127 0.000 0.920 124 F CB 1.095 40.062 39.000 -0.055 0.000 1.160 124 F HN 0.161 nan 8.300 nan 0.000 0.440 125 P HA 0.366 nan 4.420 nan 0.000 0.278 125 P C -2.648 174.548 177.300 -0.173 0.000 1.258 125 P CA -1.605 61.200 63.100 -0.493 0.000 0.811 125 P CB 0.381 31.657 31.700 -0.705 0.000 1.063 126 P HA 0.060 nan 4.420 nan 0.000 0.268 126 P C -0.265 176.984 177.300 -0.085 0.000 1.204 126 P CA 0.235 63.220 63.100 -0.191 0.000 0.768 126 P CB 0.115 31.578 31.700 -0.396 0.000 0.842 127 S N 1.556 117.219 115.700 -0.062 0.000 2.589 127 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 127 S C 0.780 175.377 174.600 -0.004 0.000 1.342 127 S CA -0.424 57.764 58.200 -0.020 0.000 1.005 127 S CB 0.487 63.673 63.200 -0.022 0.000 0.909 127 S HN 0.397 nan 8.310 nan 0.000 0.555 128 D N 1.087 121.499 120.400 0.020 0.000 2.149 128 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 128 D C 1.817 178.127 176.300 0.017 0.000 0.972 128 D CA 1.161 55.182 54.000 0.035 0.000 0.835 128 D CB -0.307 40.520 40.800 0.045 0.000 0.966 128 D HN 0.761 nan 8.370 nan 0.000 0.476 129 E N 0.892 121.095 120.200 0.006 0.000 2.085 129 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 129 E C 2.064 178.657 176.600 -0.012 0.000 0.994 129 E CA 0.849 57.248 56.400 -0.002 0.000 0.801 129 E CB -0.199 29.497 29.700 -0.006 0.000 0.743 129 E HN 0.342 nan 8.360 nan 0.000 0.453 130 Q N 0.770 120.555 119.800 -0.026 0.000 2.119 130 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 130 Q C 2.186 178.163 176.000 -0.039 0.000 0.972 130 Q CA 0.799 56.576 55.803 -0.043 0.000 0.847 130 Q CB 0.053 28.747 28.738 -0.072 0.000 0.903 130 Q HN 0.204 nan 8.270 nan 0.000 0.433 131 L N 1.211 122.419 121.223 -0.024 0.000 2.083 131 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 131 L C 2.268 179.148 176.870 0.017 0.000 1.083 131 L CA 1.720 56.562 54.840 0.003 0.000 0.752 131 L CB -0.336 41.757 42.059 0.056 0.000 0.899 131 L HN 0.125 nan 8.230 nan 0.000 0.433 132 K N -0.651 119.758 120.400 0.015 0.000 2.059 132 K HA -0.257 4.062 4.320 -0.000 0.000 0.212 132 K C 2.255 178.860 176.600 0.008 0.000 1.050 132 K CA 1.968 58.264 56.287 0.015 0.000 0.927 132 K CB -0.503 32.003 32.500 0.010 0.000 0.714 132 K HN 0.511 nan 8.250 nan 0.000 0.447 133 S N -0.633 115.065 115.700 -0.003 0.000 2.387 133 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 133 S C 1.571 176.168 174.600 -0.005 0.000 1.035 133 S CA 1.338 59.533 58.200 -0.008 0.000 1.014 133 S CB -0.345 62.843 63.200 -0.020 0.000 0.836 133 S HN 0.535 nan 8.310 nan 0.000 0.466 134 G N 0.132 108.931 108.800 -0.002 0.000 2.164 134 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.154 134 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.154 134 G C 0.043 174.940 174.900 -0.005 0.000 1.014 134 G CA -0.002 45.102 45.100 0.006 0.000 0.683 134 G HN 1.337 nan 8.290 nan 0.000 0.500 135 T N -2.137 112.399 114.554 -0.029 0.000 2.909 135 T HA 0.894 5.244 4.350 -0.000 0.000 0.299 135 T C -0.466 174.163 174.700 -0.117 0.000 1.073 135 T CA 0.034 62.098 62.100 -0.060 0.000 0.999 135 T CB 2.479 71.307 68.868 -0.066 0.000 1.098 135 T HN 1.771 nan 8.240 nan 0.000 0.477 136 A N 1.423 124.137 122.820 -0.177 0.000 2.335 136 A HA 0.773 5.093 4.320 -0.000 0.000 0.304 136 A C -0.353 177.030 177.584 -0.335 0.000 1.118 136 A CA -0.785 51.044 52.037 -0.348 0.000 0.757 136 A CB 1.423 20.055 19.000 -0.614 0.000 1.188 136 A HN 0.771 nan 8.150 nan 0.000 0.460 137 S N 1.126 116.637 115.700 -0.316 0.000 2.659 137 S HA 0.516 4.986 4.470 -0.000 0.000 0.312 137 S C -0.571 173.871 174.600 -0.263 0.000 1.114 137 S CA -0.423 57.611 58.200 -0.277 0.000 1.063 137 S CB 1.413 64.497 63.200 -0.194 0.000 0.996 137 S HN 0.641 nan 8.310 nan 0.000 0.478 138 V N 4.257 123.986 119.914 -0.307 0.000 2.370 138 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 138 V C 0.018 176.135 176.094 0.037 0.000 1.029 138 V CA -0.643 61.567 62.300 -0.150 0.000 0.870 138 V CB 1.296 33.035 31.823 -0.140 0.000 0.984 138 V HN 0.641 nan 8.190 nan 0.000 0.451 139 V N 3.775 123.800 119.914 0.186 0.000 2.532 139 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 139 V C -0.009 176.396 176.094 0.519 0.000 1.041 139 V CA -0.460 62.001 62.300 0.268 0.000 0.926 139 V CB 1.736 33.535 31.823 -0.041 0.000 0.992 139 V HN 1.008 nan 8.190 nan 0.000 0.457 140 c N 6.704 125.575 118.600 0.451 0.000 2.383 140 c HA 0.673 5.243 4.570 -0.000 0.000 0.330 140 c C -0.734 173.496 174.090 0.234 0.000 1.168 140 c CA -0.651 55.865 56.329 0.313 0.000 1.374 140 c CB 0.233 42.712 42.510 -0.052 0.000 2.014 140 c HN 0.840 nan 8.230 nan 0.000 0.439 141 L N 7.036 128.466 121.223 0.345 0.000 2.312 141 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 141 L C -0.832 176.166 176.870 0.215 0.000 1.070 141 L CA -0.077 54.923 54.840 0.266 0.000 0.805 141 L CB 1.108 43.368 42.059 0.336 0.000 1.174 141 L HN 0.630 nan 8.230 nan 0.000 0.434 142 L N 5.123 126.425 121.223 0.131 0.000 2.337 142 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 142 L C -0.560 176.429 176.870 0.199 0.000 1.018 142 L CA -0.507 54.358 54.840 0.041 0.000 0.876 142 L CB 1.003 42.919 42.059 -0.239 0.000 1.236 142 L HN 0.639 nan 8.230 nan 0.000 0.436 143 N N 4.066 122.909 118.700 0.238 0.000 2.422 143 N HA 0.231 4.971 4.740 -0.000 0.000 0.266 143 N C -0.144 175.527 175.510 0.268 0.000 1.007 143 N CA 0.006 53.202 53.050 0.242 0.000 0.941 143 N CB 0.540 39.126 38.487 0.165 0.000 1.115 143 N HN 0.412 nan 8.380 nan 0.000 0.492 144 N N 2.270 121.124 118.700 0.257 0.000 2.648 144 N HA -0.219 4.521 4.740 -0.000 0.000 0.265 144 N C -1.133 174.503 175.510 0.209 0.000 1.100 144 N CA 0.820 53.967 53.050 0.163 0.000 0.715 144 N CB -1.452 37.100 38.487 0.108 0.000 0.881 144 N HN 0.501 nan 8.380 nan 0.000 0.548 145 F N -0.992 118.955 119.950 -0.004 0.000 2.631 145 F HA 0.858 5.385 4.527 -0.000 0.000 0.350 145 F C -0.286 175.529 175.800 0.024 0.000 1.080 145 F CA -1.257 56.708 58.000 -0.060 0.000 1.026 145 F CB 1.344 40.124 39.000 -0.366 0.000 1.347 145 F HN 0.058 nan 8.300 nan 0.000 0.501 146 Y N 0.946 121.293 120.300 0.079 0.000 2.465 146 Y HA 0.392 4.942 4.550 -0.000 0.000 0.323 146 Y C -3.038 173.074 175.900 0.354 0.000 1.191 146 Y CA -2.189 55.920 58.100 0.015 0.000 1.082 146 Y CB 2.205 40.600 38.460 -0.108 0.000 1.334 146 Y HN 0.517 nan 8.280 nan 0.000 0.449 147 P HA 0.043 nan 4.420 nan 0.000 0.272 147 P C 0.230 177.485 177.300 -0.075 0.000 1.240 147 P CA -0.038 62.731 63.100 -0.551 0.000 0.791 147 P CB 1.162 32.844 31.700 -0.029 0.000 0.978 148 R N 1.381 121.836 120.500 -0.075 0.000 2.094 148 R HA -0.148 4.191 4.340 -0.000 0.000 0.239 148 R C 0.041 176.517 176.300 0.294 0.000 1.137 148 R CA 1.531 57.710 56.100 0.132 0.000 0.943 148 R CB -1.421 28.824 30.300 -0.092 0.000 0.850 148 R HN 0.548 nan 8.270 nan 0.000 0.433 149 E N 0.188 120.503 120.200 0.192 0.000 2.900 149 E HA 0.162 4.511 4.350 -0.000 0.000 0.259 149 E C -0.596 176.191 176.600 0.312 0.000 0.918 149 E CA 1.045 57.562 56.400 0.195 0.000 0.960 149 E CB 0.156 29.933 29.700 0.128 0.000 0.908 149 E HN 0.441 nan 8.360 nan 0.000 0.511 150 A N 3.214 126.148 122.820 0.189 0.000 2.577 150 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 150 A C -1.334 176.252 177.584 0.003 0.000 1.060 150 A CA -1.193 50.886 52.037 0.069 0.000 0.697 150 A CB 1.272 20.150 19.000 -0.204 0.000 1.281 150 A HN 0.526 nan 8.150 nan 0.000 0.402 151 K N 0.139 120.520 120.400 -0.031 0.000 2.471 151 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 151 K C -0.859 175.695 176.600 -0.077 0.000 0.938 151 K CA -0.705 55.562 56.287 -0.033 0.000 0.796 151 K CB 1.985 34.480 32.500 -0.008 0.000 1.161 151 K HN 1.030 nan 8.250 nan 0.000 0.425 152 V N 0.305 120.169 119.914 -0.084 0.000 2.435 152 V HA 0.490 4.609 4.120 -0.000 0.000 0.290 152 V C -0.791 175.219 176.094 -0.139 0.000 1.030 152 V CA -0.721 61.480 62.300 -0.164 0.000 0.881 152 V CB 1.076 32.778 31.823 -0.202 0.000 0.983 152 V HN 0.857 nan 8.190 nan 0.000 0.445 153 Q N 2.964 122.646 119.800 -0.197 0.000 2.321 153 Q HA 0.481 4.821 4.340 -0.000 0.000 0.270 153 Q C -1.758 174.159 176.000 -0.138 0.000 1.032 153 Q CA -0.332 55.420 55.803 -0.084 0.000 0.784 153 Q CB 2.722 31.441 28.738 -0.032 0.000 1.264 153 Q HN 0.834 nan 8.270 nan 0.000 0.448 154 W N 2.084 123.410 121.300 0.043 0.000 2.438 154 W HA 0.403 5.063 4.660 -0.000 0.000 0.324 154 W C -0.010 176.546 176.519 0.062 0.000 1.119 154 W CA -0.461 56.923 57.345 0.065 0.000 1.221 154 W CB 1.262 30.763 29.460 0.069 0.000 1.253 154 W HN 0.249 nan 8.180 nan 0.000 0.555 155 K N 2.672 123.274 120.400 0.336 0.000 2.579 155 K HA 0.491 4.811 4.320 -0.000 0.000 0.250 155 K C -1.377 175.354 176.600 0.218 0.000 0.952 155 K CA -0.876 55.532 56.287 0.203 0.000 0.857 155 K CB 2.082 34.646 32.500 0.107 0.000 1.123 155 K HN 0.139 nan 8.250 nan 0.000 0.433 156 V N 3.364 123.370 119.914 0.154 0.000 2.347 156 V HA 0.105 4.224 4.120 -0.000 0.000 0.280 156 V C -0.190 175.873 176.094 -0.052 0.000 1.021 156 V CA -0.583 61.746 62.300 0.049 0.000 0.847 156 V CB 1.050 32.926 31.823 0.088 0.000 0.990 156 V HN 0.847 nan 8.190 nan 0.000 0.444 157 D N 4.057 124.370 120.400 -0.144 0.000 2.697 157 D HA -0.225 4.415 4.640 -0.000 0.000 0.238 157 D C 0.809 177.093 176.300 -0.027 0.000 1.152 157 D CA 1.160 55.109 54.000 -0.085 0.000 0.666 157 D CB -1.103 39.694 40.800 -0.004 0.000 1.037 157 D HN 0.987 nan 8.370 nan 0.000 0.423 158 N N -1.688 116.998 118.700 -0.023 0.000 2.696 158 N HA -0.285 4.455 4.740 -0.000 0.000 0.249 158 N C -0.581 174.940 175.510 0.018 0.000 1.090 158 N CA 1.210 54.261 53.050 0.001 0.000 0.716 158 N CB -0.278 38.204 38.487 -0.008 0.000 1.020 158 N HN 0.586 nan 8.380 nan 0.000 0.548 159 A N 0.165 123.003 122.820 0.030 0.000 2.331 159 A HA 0.608 4.928 4.320 -0.000 0.000 0.320 159 A C -0.149 177.469 177.584 0.056 0.000 1.138 159 A CA -0.644 51.414 52.037 0.036 0.000 0.790 159 A CB 0.980 19.998 19.000 0.031 0.000 1.206 159 A HN 0.353 nan 8.150 nan 0.000 0.470 160 L N 1.551 122.806 121.223 0.053 0.000 2.559 160 L HA 0.239 4.579 4.340 -0.000 0.000 0.274 160 L C 0.161 177.078 176.870 0.078 0.000 1.205 160 L CA 0.868 55.750 54.840 0.070 0.000 0.907 160 L CB 0.298 42.389 42.059 0.052 0.000 1.153 160 L HN 0.722 nan 8.230 nan 0.000 0.490 161 Q N 2.979 122.853 119.800 0.124 0.000 2.271 161 Q HA 0.607 4.947 4.340 -0.000 0.000 0.258 161 Q C -0.961 175.102 176.000 0.105 0.000 0.936 161 Q CA 0.036 55.906 55.803 0.112 0.000 0.909 161 Q CB 1.707 30.546 28.738 0.169 0.000 1.253 161 Q HN 0.730 nan 8.270 nan 0.000 0.440 162 S N 1.572 117.306 115.700 0.058 0.000 2.541 162 S HA 0.643 5.113 4.470 -0.000 0.000 0.280 162 S C -0.084 174.533 174.600 0.028 0.000 1.112 162 S CA 0.089 58.320 58.200 0.052 0.000 0.925 162 S CB 1.036 64.261 63.200 0.043 0.000 1.067 162 S HN 1.067 nan 8.310 nan 0.000 0.479 163 G N 3.799 112.619 108.800 0.032 0.000 2.356 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.296 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.296 163 G C 0.039 174.935 174.900 -0.007 0.000 1.022 163 G CA 0.755 45.864 45.100 0.015 0.000 0.961 163 G HN 1.329 nan 8.290 nan 0.000 0.510 164 N N -2.064 116.622 118.700 -0.023 0.000 2.286 164 N HA 0.330 5.070 4.740 -0.000 0.000 0.245 164 N C 0.052 175.489 175.510 -0.123 0.000 1.363 164 N CA 0.043 53.050 53.050 -0.071 0.000 0.822 164 N CB 0.719 39.154 38.487 -0.088 0.000 1.345 164 N HN 0.618 nan 8.380 nan 0.000 0.494 165 S N -0.272 115.393 115.700 -0.059 0.000 2.570 165 S HA 0.498 4.968 4.470 -0.000 0.000 0.286 165 S C -0.991 173.628 174.600 0.032 0.000 1.099 165 S CA -0.563 57.616 58.200 -0.036 0.000 0.913 165 S CB 2.743 66.019 63.200 0.127 0.000 1.085 165 S HN 0.246 nan 8.310 nan 0.000 0.480 166 Q N 0.755 120.585 119.800 0.050 0.000 2.268 166 Q HA 0.345 4.685 4.340 -0.000 0.000 0.266 166 Q C -1.560 174.484 176.000 0.073 0.000 1.006 166 Q CA -0.351 55.479 55.803 0.046 0.000 0.824 166 Q CB 1.981 30.722 28.738 0.005 0.000 1.306 166 Q HN 0.891 nan 8.270 nan 0.000 0.424 167 E N 1.014 121.255 120.200 0.069 0.000 2.221 167 E HA 0.745 5.095 4.350 -0.000 0.000 0.268 167 E C -1.104 175.517 176.600 0.035 0.000 0.933 167 E CA -0.895 55.545 56.400 0.067 0.000 0.809 167 E CB 2.014 31.761 29.700 0.077 0.000 1.190 167 E HN 0.277 nan 8.360 nan 0.000 0.406 168 S N 1.179 116.898 115.700 0.032 0.000 2.557 168 S HA 0.422 4.892 4.470 -0.000 0.000 0.291 168 S C -0.515 174.094 174.600 0.015 0.000 1.116 168 S CA -0.837 57.369 58.200 0.010 0.000 0.992 168 S CB 1.600 64.801 63.200 0.002 0.000 1.028 168 S HN 0.437 nan 8.310 nan 0.000 0.484 169 V N 2.112 122.017 119.914 -0.015 0.000 2.630 169 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 169 V C 0.536 176.600 176.094 -0.050 0.000 1.046 169 V CA -0.749 61.529 62.300 -0.037 0.000 0.934 169 V CB 1.700 33.438 31.823 -0.141 0.000 1.003 169 V HN 0.858 nan 8.190 nan 0.000 0.451 170 T N 1.783 116.324 114.554 -0.021 0.000 2.810 170 T HA 0.368 4.717 4.350 -0.000 0.000 0.277 170 T C -0.120 174.592 174.700 0.020 0.000 0.973 170 T CA -0.331 61.775 62.100 0.010 0.000 0.949 170 T CB 1.040 69.937 68.868 0.048 0.000 1.075 170 T HN 0.765 nan 8.240 nan 0.000 0.537 171 E N 0.975 121.210 120.200 0.058 0.000 2.343 171 E HA 0.171 4.521 4.350 -0.000 0.000 0.269 171 E C -0.165 176.560 176.600 0.209 0.000 1.047 171 E CA -0.152 56.309 56.400 0.102 0.000 0.874 171 E CB 0.567 30.304 29.700 0.062 0.000 1.033 171 E HN 0.401 nan 8.360 nan 0.000 0.409 172 Q N 1.933 121.940 119.800 0.344 0.000 2.304 172 Q HA -0.123 4.217 4.340 -0.000 0.000 0.315 172 Q C -0.634 175.393 176.000 0.044 0.000 1.075 172 Q CA 0.462 56.354 55.803 0.149 0.000 0.988 172 Q CB 0.339 29.124 28.738 0.077 0.000 1.146 172 Q HN 0.497 nan 8.270 nan 0.000 0.383 173 D N 0.640 121.028 120.400 -0.019 0.000 2.449 173 D HA -0.071 4.569 4.640 -0.000 0.000 0.236 173 D C 0.830 177.131 176.300 0.002 0.000 1.149 173 D CA 0.821 54.819 54.000 -0.003 0.000 0.878 173 D CB 0.820 41.608 40.800 -0.019 0.000 1.198 173 D HN 0.546 nan 8.370 nan 0.000 0.446 174 S N 2.175 117.885 115.700 0.015 0.000 2.461 174 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 174 S C 1.250 175.858 174.600 0.014 0.000 1.005 174 S CA 0.621 58.835 58.200 0.024 0.000 0.942 174 S CB 0.052 63.271 63.200 0.031 0.000 0.776 174 S HN 0.463 nan 8.310 nan 0.000 0.514 175 K N 1.275 121.677 120.400 0.003 0.000 2.218 175 K HA 0.099 4.419 4.320 -0.000 0.000 0.214 175 K C 1.576 178.167 176.600 -0.016 0.000 1.033 175 K CA 1.085 57.371 56.287 -0.002 0.000 0.949 175 K CB -0.247 32.254 32.500 0.001 0.000 0.993 175 K HN 0.517 nan 8.250 nan 0.000 0.464 176 D N -0.216 120.172 120.400 -0.020 0.000 2.355 176 D HA -0.025 4.615 4.640 -0.000 0.000 0.218 176 D C 0.335 176.602 176.300 -0.056 0.000 1.004 176 D CA 0.302 54.283 54.000 -0.031 0.000 0.880 176 D CB 0.544 41.334 40.800 -0.017 0.000 0.911 176 D HN 0.025 nan 8.370 nan 0.000 0.528 177 S N -0.959 114.704 115.700 -0.062 0.000 3.635 177 S HA -0.214 4.256 4.470 -0.000 0.000 0.328 177 S C 0.274 174.772 174.600 -0.171 0.000 1.135 177 S CA 0.906 59.048 58.200 -0.097 0.000 0.942 177 S CB -2.390 60.755 63.200 -0.092 0.000 0.930 177 S HN 0.838 nan 8.310 nan 0.000 0.512 178 T N -0.997 113.451 114.554 -0.177 0.000 2.948 178 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 178 T C -0.059 174.417 174.700 -0.373 0.000 1.019 178 T CA -0.714 61.215 62.100 -0.284 0.000 1.013 178 T CB 1.248 70.046 68.868 -0.117 0.000 1.117 178 T HN 0.327 nan 8.240 nan 0.000 0.533 179 Y N -0.490 119.554 120.300 -0.426 0.000 2.568 179 Y HA 0.624 5.174 4.550 -0.000 0.000 0.327 179 Y C 0.621 176.262 175.900 -0.431 0.000 1.163 179 Y CA -1.164 56.612 58.100 -0.539 0.000 1.219 179 Y CB 2.361 40.275 38.460 -0.910 0.000 1.308 179 Y HN 0.690 nan 8.280 nan 0.000 0.503 180 S N 1.824 117.573 115.700 0.082 0.000 2.540 180 S HA 0.594 5.064 4.470 -0.000 0.000 0.275 180 S C -1.722 173.061 174.600 0.305 0.000 1.123 180 S CA -0.767 57.603 58.200 0.283 0.000 0.907 180 S CB 1.932 65.222 63.200 0.151 0.000 1.081 180 S HN 0.548 nan 8.310 nan 0.000 0.476 181 L N 2.488 123.924 121.223 0.355 0.000 2.431 181 L HA 0.824 5.164 4.340 -0.000 0.000 0.266 181 L C -0.988 175.957 176.870 0.126 0.000 0.978 181 L CA -0.292 54.675 54.840 0.212 0.000 0.822 181 L CB 1.991 44.196 42.059 0.245 0.000 1.310 181 L HN 0.777 nan 8.230 nan 0.000 0.409 182 S N 2.248 118.001 115.700 0.088 0.000 2.519 182 S HA 0.592 5.062 4.470 -0.000 0.000 0.309 182 S C -0.771 173.892 174.600 0.104 0.000 1.100 182 S CA -0.538 57.711 58.200 0.081 0.000 1.059 182 S CB 1.748 64.967 63.200 0.032 0.000 1.008 182 S HN 0.636 nan 8.310 nan 0.000 0.478 183 S N 2.727 118.528 115.700 0.169 0.000 2.456 183 S HA 0.641 5.111 4.470 -0.000 0.000 0.316 183 S C -0.632 174.218 174.600 0.417 0.000 1.089 183 S CA -0.437 57.928 58.200 0.275 0.000 1.101 183 S CB 0.640 64.023 63.200 0.304 0.000 0.995 183 S HN 0.820 nan 8.310 nan 0.000 0.468 184 T N 6.016 120.709 114.554 0.232 0.000 2.770 184 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 184 T C -0.655 173.935 174.700 -0.184 0.000 0.988 184 T CA -0.596 61.543 62.100 0.064 0.000 0.957 184 T CB 0.847 69.703 68.868 -0.019 0.000 0.930 184 T HN 0.510 nan 8.240 nan 0.000 0.443 185 L N 3.733 124.592 121.223 -0.606 0.000 2.265 185 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 185 L C -0.217 176.342 176.870 -0.519 0.000 1.058 185 L CA -0.024 54.272 54.840 -0.907 0.000 0.809 185 L CB 1.078 42.038 42.059 -1.833 0.000 1.179 185 L HN 0.664 nan 8.230 nan 0.000 0.429 186 T N 6.525 120.869 114.554 -0.350 0.000 2.786 186 T HA 0.642 4.991 4.350 -0.000 0.000 0.283 186 T C -0.211 174.374 174.700 -0.191 0.000 0.992 186 T CA -0.286 61.668 62.100 -0.242 0.000 0.954 186 T CB 1.247 70.016 68.868 -0.165 0.000 0.934 186 T HN 0.419 nan 8.240 nan 0.000 0.440 187 L N 2.021 123.142 121.223 -0.169 0.000 2.415 187 L HA 0.578 4.918 4.340 -0.000 0.000 0.256 187 L C 0.350 177.191 176.870 -0.049 0.000 1.010 187 L CA -1.206 53.581 54.840 -0.088 0.000 0.826 187 L CB 2.460 44.491 42.059 -0.048 0.000 1.405 187 L HN 0.673 nan 8.230 nan 0.000 0.410 188 S N -0.254 115.448 115.700 0.003 0.000 2.576 188 S HA 0.087 4.557 4.470 -0.000 0.000 0.276 188 S C 0.847 175.495 174.600 0.081 0.000 1.339 188 S CA -0.427 57.787 58.200 0.024 0.000 1.039 188 S CB 1.345 64.564 63.200 0.032 0.000 0.902 188 S HN 0.772 nan 8.310 nan 0.000 0.516 189 K N 1.976 122.418 120.400 0.071 0.000 2.127 189 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 189 K C 1.986 178.701 176.600 0.191 0.000 1.047 189 K CA 1.606 57.977 56.287 0.140 0.000 0.927 189 K CB -0.838 31.718 32.500 0.093 0.000 0.716 189 K HN 0.790 nan 8.250 nan 0.000 0.450 190 A N 1.684 124.580 122.820 0.127 0.000 1.824 190 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 190 A C 2.054 179.731 177.584 0.155 0.000 1.209 190 A CA 1.930 54.035 52.037 0.113 0.000 0.614 190 A CB -1.207 17.840 19.000 0.078 0.000 0.852 190 A HN 0.576 nan 8.150 nan 0.000 0.447 191 D N -1.930 118.565 120.400 0.159 0.000 2.172 191 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 191 D C 1.687 178.176 176.300 0.316 0.000 0.999 191 D CA 1.936 56.063 54.000 0.212 0.000 0.856 191 D CB -0.204 40.680 40.800 0.140 0.000 0.934 191 D HN 0.514 nan 8.370 nan 0.000 0.453 192 Y N 1.666 122.062 120.300 0.159 0.000 2.114 192 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 192 Y C 2.081 178.143 175.900 0.270 0.000 1.143 192 Y CA 1.908 60.148 58.100 0.233 0.000 1.135 192 Y CB -0.410 38.126 38.460 0.127 0.000 0.980 192 Y HN -0.017 nan 8.280 nan 0.000 0.499 193 E N -0.092 120.143 120.200 0.057 0.000 2.418 193 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 193 E C 1.876 178.439 176.600 -0.062 0.000 1.026 193 E CA 0.621 56.961 56.400 -0.101 0.000 0.862 193 E CB -0.059 29.644 29.700 0.004 0.000 0.799 193 E HN 0.424 nan 8.360 nan 0.000 0.518 194 K N 0.328 120.744 120.400 0.026 0.000 2.366 194 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 194 K C -0.088 176.363 176.600 -0.250 0.000 1.044 194 K CA 0.656 56.909 56.287 -0.057 0.000 0.973 194 K CB 0.229 32.746 32.500 0.029 0.000 0.767 194 K HN 0.081 nan 8.250 nan 0.000 0.475 195 H N -1.411 117.589 119.070 -0.115 0.000 2.771 195 H HA 0.249 4.805 4.556 -0.000 0.000 0.367 195 H C 0.176 175.272 175.328 -0.387 0.000 1.172 195 H CA -0.791 55.131 56.048 -0.210 0.000 1.186 195 H CB 1.992 31.652 29.762 -0.170 0.000 1.790 195 H HN -0.166 nan 8.280 nan 0.000 0.556 196 K N 0.788 120.983 120.400 -0.341 0.000 2.380 196 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 196 K C -0.242 176.021 176.600 -0.562 0.000 1.201 196 K CA 0.466 56.509 56.287 -0.408 0.000 0.916 196 K CB 0.867 33.223 32.500 -0.239 0.000 1.187 196 K HN 0.299 nan 8.250 nan 0.000 0.498 197 V N 1.334 120.940 119.914 -0.512 0.000 2.385 197 V HA 0.367 4.487 4.120 -0.000 0.000 0.269 197 V C -1.495 174.272 176.094 -0.546 0.000 1.043 197 V CA -0.568 61.471 62.300 -0.436 0.000 0.906 197 V CB 0.247 31.943 31.823 -0.211 0.000 0.995 197 V HN 0.165 nan 8.190 nan 0.000 0.467 198 Y N 4.942 125.010 120.300 -0.386 0.000 2.402 198 Y HA 0.771 5.320 4.550 -0.000 0.000 0.332 198 Y C 0.542 176.439 175.900 -0.004 0.000 0.960 198 Y CA -0.366 57.572 58.100 -0.270 0.000 1.228 198 Y CB 1.760 39.798 38.460 -0.704 0.000 1.120 198 Y HN 0.991 nan 8.280 nan 0.000 0.491 199 A N 2.506 125.494 122.820 0.281 0.000 2.365 199 A HA 0.644 4.964 4.320 -0.000 0.000 0.318 199 A C -1.332 176.323 177.584 0.118 0.000 1.091 199 A CA -0.647 51.502 52.037 0.186 0.000 0.763 199 A CB 1.070 20.117 19.000 0.078 0.000 1.248 199 A HN 0.796 nan 8.150 nan 0.000 0.442 200 c N 1.921 120.480 118.600 -0.068 0.000 2.322 200 c HA 0.711 5.281 4.570 -0.000 0.000 0.324 200 c C -0.129 173.807 174.090 -0.256 0.000 1.284 200 c CA -0.335 55.748 56.329 -0.409 0.000 1.606 200 c CB 0.053 42.223 42.510 -0.566 0.000 2.251 200 c HN 0.917 nan 8.230 nan 0.000 0.502 201 E N 4.999 125.043 120.200 -0.261 0.000 2.149 201 E HA 0.481 4.831 4.350 -0.000 0.000 0.255 201 E C -0.982 175.523 176.600 -0.159 0.000 0.888 201 E CA -0.336 55.969 56.400 -0.158 0.000 0.742 201 E CB 1.077 30.721 29.700 -0.095 0.000 1.164 201 E HN 0.657 nan 8.360 nan 0.000 0.422 202 V N 3.853 123.679 119.914 -0.147 0.000 2.614 202 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 202 V C 0.173 176.217 176.094 -0.083 0.000 1.049 202 V CA 0.046 62.265 62.300 -0.135 0.000 1.038 202 V CB 1.499 33.236 31.823 -0.144 0.000 0.980 202 V HN 0.716 nan 8.190 nan 0.000 0.481 203 T N 4.736 119.251 114.554 -0.064 0.000 3.077 203 T HA 0.325 4.675 4.350 -0.000 0.000 0.359 203 T C -0.458 174.259 174.700 0.029 0.000 1.108 203 T CA -0.282 61.806 62.100 -0.021 0.000 1.170 203 T CB -0.141 68.713 68.868 -0.022 0.000 1.045 203 T HN 0.809 nan 8.240 nan 0.000 0.505 204 H N 1.446 120.470 119.070 -0.076 0.000 2.649 204 H HA 0.337 4.893 4.556 -0.000 0.000 0.337 204 H C 0.990 176.321 175.328 0.005 0.000 1.282 204 H CA -0.670 55.348 56.048 -0.049 0.000 1.333 204 H CB 1.864 31.577 29.762 -0.081 0.000 1.787 204 H HN 0.518 nan 8.280 nan 0.000 0.632 205 Q N 1.030 120.306 119.800 -0.875 0.000 2.137 205 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 205 Q C 1.601 177.395 176.000 -0.343 0.000 0.960 205 Q CA 1.262 56.757 55.803 -0.514 0.000 0.847 205 Q CB -0.235 28.233 28.738 -0.450 0.000 0.915 205 Q HN 0.863 nan 8.270 nan 0.000 0.448 206 G N 0.627 109.189 108.800 -0.398 0.000 2.848 206 G HA2 0.093 4.053 3.960 -0.000 0.000 0.208 206 G HA3 0.093 4.053 3.960 -0.000 0.000 0.208 206 G C 0.267 175.196 174.900 0.049 0.000 1.152 206 G CA -0.124 44.976 45.100 0.000 0.000 0.789 206 G HN 0.186 nan 8.290 nan 0.000 0.531 207 L N 1.248 122.483 121.223 0.019 0.000 2.282 207 L HA 0.215 4.555 4.340 -0.000 0.000 0.288 207 L C 1.853 178.721 176.870 -0.005 0.000 1.033 207 L CA -0.449 54.407 54.840 0.026 0.000 0.807 207 L CB 1.916 43.998 42.059 0.038 0.000 1.209 207 L HN 0.208 nan 8.230 nan 0.000 0.423 208 S N 1.570 117.269 115.700 -0.001 0.000 2.402 208 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 208 S C 0.624 175.218 174.600 -0.010 0.000 1.021 208 S CA 0.752 58.948 58.200 -0.007 0.000 0.974 208 S CB 0.027 63.225 63.200 -0.003 0.000 0.800 208 S HN 0.715 nan 8.310 nan 0.000 0.484 209 S N 0.381 116.075 115.700 -0.009 0.000 2.566 209 S HA 0.625 5.094 4.470 -0.000 0.000 0.273 209 S C -3.332 171.258 174.600 -0.016 0.000 1.157 209 S CA -1.489 56.704 58.200 -0.012 0.000 0.938 209 S CB 0.979 64.171 63.200 -0.012 0.000 1.087 209 S HN 0.060 nan 8.310 nan 0.000 0.474 210 P HA 0.013 nan 4.420 nan 0.000 0.260 210 P C -0.628 176.652 177.300 -0.033 0.000 1.147 210 P CA 0.204 63.288 63.100 -0.027 0.000 0.758 210 P CB 0.241 31.924 31.700 -0.027 0.000 0.744 211 V N 4.188 124.076 119.914 -0.044 0.000 2.837 211 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 211 V C 0.469 176.522 176.094 -0.068 0.000 1.059 211 V CA 0.148 62.416 62.300 -0.054 0.000 1.004 211 V CB 2.031 33.818 31.823 -0.060 0.000 1.045 211 V HN 0.529 nan 8.190 nan 0.000 0.465 212 T N 3.762 118.277 114.554 -0.066 0.000 3.071 212 T HA 0.412 4.762 4.350 -0.000 0.000 0.311 212 T C -0.962 173.703 174.700 -0.059 0.000 1.042 212 T CA -0.808 61.252 62.100 -0.066 0.000 1.028 212 T CB 1.293 70.134 68.868 -0.045 0.000 1.068 212 T HN 0.449 nan 8.240 nan 0.000 0.451 213 K N 2.020 122.385 120.400 -0.060 0.000 2.259 213 K HA 0.908 5.228 4.320 -0.000 0.000 0.249 213 K C -0.258 176.368 176.600 0.043 0.000 0.942 213 K CA -0.766 55.498 56.287 -0.039 0.000 0.816 213 K CB 2.110 34.561 32.500 -0.082 0.000 1.155 213 K HN 0.859 nan 8.250 nan 0.000 0.428 214 S N 0.183 115.947 115.700 0.107 0.000 2.655 214 S HA 0.761 5.231 4.470 -0.000 0.000 0.266 214 S C -1.409 173.400 174.600 0.348 0.000 1.149 214 S CA -1.021 57.326 58.200 0.245 0.000 0.818 214 S CB 0.885 64.167 63.200 0.136 0.000 1.130 214 S HN 0.486 nan 8.310 nan 0.000 0.476 215 F N -0.384 119.649 119.950 0.138 0.000 2.619 215 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 215 F C -1.233 174.654 175.800 0.144 0.000 1.097 215 F CA -1.001 57.078 58.000 0.133 0.000 0.953 215 F CB 1.089 40.187 39.000 0.163 0.000 1.287 215 F HN 0.620 nan 8.300 nan 0.000 0.446 216 N N 2.390 121.125 118.700 0.059 0.000 2.399 216 N HA 0.750 5.490 4.740 -0.000 0.000 0.295 216 N C -0.395 175.124 175.510 0.015 0.000 1.048 216 N CA -0.205 52.792 53.050 -0.089 0.000 0.886 216 N CB 2.190 40.650 38.487 -0.045 0.000 1.185 216 N HN 0.953 nan 8.380 nan 0.000 0.487 217 R N 0.078 120.526 120.500 -0.088 0.000 4.791 217 R HA 0.246 4.586 4.340 -0.000 0.000 0.145 217 R C -0.676 175.535 176.300 -0.149 0.000 0.846 217 R CA 0.526 56.627 56.100 0.002 0.000 0.520 217 R CB -0.870 29.577 30.300 0.245 0.000 1.968 217 R HN 0.653 nan 8.270 nan 0.000 0.343 218 G N 0.901 109.581 108.800 -0.200 0.000 2.203 218 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.231 218 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.231 218 G C 0.047 174.735 174.900 -0.352 0.000 1.058 218 G CA 1.112 45.879 45.100 -0.554 0.000 0.781 218 G HN 0.679 nan 8.290 nan 0.000 0.496 219 E N -2.723 117.373 120.200 -0.175 0.000 3.151 219 E HA 0.262 4.611 4.350 -0.000 0.000 0.246 219 E C 1.145 177.786 176.600 0.069 0.000 1.150 219 E CA 0.307 56.684 56.400 -0.039 0.000 1.806 219 E CB 0.237 29.921 29.700 -0.027 0.000 2.295 219 E HN 0.838 nan 8.360 nan 0.000 1.000 220 C N 0.000 119.371 119.300 0.118 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.110 59.018 0.154 0.000 1.963 220 C CB 0.000 27.805 27.740 0.109 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568