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 2q2q_1_H DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPXXX XXXXXXXXXX DATA SEQUENCE XXPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.657 174.700 -0.072 0.000 1.109 2 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 3 L N 1.073 122.253 121.223 -0.071 0.000 3.110 3 L HA 0.503 4.850 4.340 0.012 0.000 0.266 3 L C 1.698 178.511 176.870 -0.095 0.000 1.257 3 L CA -0.418 54.365 54.840 -0.095 0.000 1.038 3 L CB 0.268 42.293 42.059 -0.056 0.000 1.395 3 L HN 0.079 nan 8.230 nan 0.000 0.566 4 K N 1.117 121.466 120.400 -0.084 0.000 2.001 4 K HA -0.149 4.178 4.320 0.012 0.000 0.214 4 K C 1.998 178.558 176.600 -0.066 0.000 1.050 4 K CA 1.762 58.013 56.287 -0.061 0.000 0.934 4 K CB -0.368 32.103 32.500 -0.050 0.000 0.718 4 K HN 0.454 nan 8.250 nan 0.000 0.443 5 G N 1.170 109.910 108.800 -0.100 0.000 2.653 5 G HA2 -0.168 3.799 3.960 0.012 0.000 0.212 5 G HA3 -0.168 3.799 3.960 0.012 0.000 0.212 5 G C 0.075 174.922 174.900 -0.089 0.000 1.138 5 G CA 0.458 45.501 45.100 -0.096 0.000 0.782 5 G HN 0.125 nan 8.290 nan 0.000 0.535 6 K N 0.179 120.522 120.400 -0.095 0.000 2.207 6 K HA 0.532 4.859 4.320 0.012 0.000 0.255 6 K C -0.524 176.045 176.600 -0.052 0.000 0.941 6 K CA -0.280 55.955 56.287 -0.088 0.000 0.825 6 K CB 1.781 34.201 32.500 -0.132 0.000 1.119 6 K HN -0.090 nan 8.250 nan 0.000 0.430 7 T N 1.394 115.922 114.554 -0.044 0.000 2.767 7 T HA 0.601 4.958 4.350 0.012 0.000 0.284 7 T C -0.771 173.854 174.700 -0.125 0.000 0.973 7 T CA -0.757 61.253 62.100 -0.150 0.000 0.996 7 T CB 1.378 70.107 68.868 -0.231 0.000 0.927 7 T HN 0.553 nan 8.240 nan 0.000 0.456 8 A N 3.848 126.559 122.820 -0.181 0.000 2.287 8 A HA 0.686 5.013 4.320 0.012 0.000 0.317 8 A C -0.414 177.054 177.584 -0.193 0.000 1.220 8 A CA -0.682 51.277 52.037 -0.129 0.000 0.835 8 A CB 0.407 19.362 19.000 -0.076 0.000 1.180 8 A HN 0.904 nan 8.150 nan 0.000 0.500 9 L N 4.213 125.336 121.223 -0.166 0.000 2.257 9 L HA 0.580 4.927 4.340 0.012 0.000 0.290 9 L C -1.130 175.665 176.870 -0.124 0.000 1.044 9 L CA -0.529 54.190 54.840 -0.201 0.000 0.810 9 L CB 1.192 43.068 42.059 -0.304 0.000 1.193 9 L HN 0.447 nan 8.230 nan 0.000 0.425 10 V N 3.240 123.091 119.914 -0.106 0.000 2.378 10 V HA 0.333 4.460 4.120 0.012 0.000 0.288 10 V C 0.442 176.495 176.094 -0.068 0.000 1.016 10 V CA -0.666 61.595 62.300 -0.064 0.000 0.840 10 V CB 1.548 33.348 31.823 -0.039 0.000 0.994 10 V HN 0.837 nan 8.190 nan 0.000 0.431 11 T N 0.857 115.376 114.554 -0.059 0.000 2.899 11 T HA 0.502 4.859 4.350 0.012 0.000 0.295 11 T C 1.083 175.749 174.700 -0.058 0.000 1.033 11 T CA 0.371 62.431 62.100 -0.067 0.000 1.084 11 T CB 1.264 70.104 68.868 -0.047 0.000 0.979 11 T HN 1.983 nan 8.240 nan 0.000 0.532 12 G N 1.601 110.350 108.800 -0.085 0.000 2.366 12 G HA2 -0.247 3.720 3.960 0.012 0.000 0.299 12 G HA3 -0.247 3.720 3.960 0.012 0.000 0.299 12 G C 0.451 175.331 174.900 -0.033 0.000 1.020 12 G CA 0.299 45.350 45.100 -0.081 0.000 1.026 12 G HN 1.640 nan 8.290 nan 0.000 0.512 13 S N -1.471 114.219 115.700 -0.016 0.000 2.575 13 S HA 0.256 4.732 4.470 0.012 0.000 0.237 13 S C 1.722 176.338 174.600 0.027 0.000 0.975 13 S CA 0.804 59.008 58.200 0.008 0.000 0.960 13 S CB 0.398 63.601 63.200 0.006 0.000 0.822 13 S HN 1.022 nan 8.310 nan 0.000 0.472 14 T N -0.547 114.024 114.554 0.028 0.000 3.113 14 T HA 0.269 4.626 4.350 0.012 0.000 0.256 14 T C 0.760 175.465 174.700 0.008 0.000 1.131 14 T CA 0.453 62.565 62.100 0.019 0.000 1.074 14 T CB -0.392 68.484 68.868 0.013 0.000 0.944 14 T HN 0.675 nan 8.240 nan 0.000 0.516 15 S N -1.499 114.208 115.700 0.012 0.000 2.636 15 S HA 0.620 5.097 4.470 0.012 0.000 0.266 15 S C 0.520 175.130 174.600 0.016 0.000 1.147 15 S CA -0.192 58.015 58.200 0.013 0.000 0.815 15 S CB 1.069 64.280 63.200 0.018 0.000 1.119 15 S HN 1.289 nan 8.310 nan 0.000 0.470 16 G N 1.442 110.250 108.800 0.014 0.000 2.611 16 G HA2 -0.292 3.675 3.960 0.012 0.000 0.301 16 G HA3 -0.292 3.675 3.960 0.012 0.000 0.301 16 G C 0.813 175.725 174.900 0.019 0.000 1.233 16 G CA 0.506 45.617 45.100 0.018 0.000 0.993 16 G HN 1.351 nan 8.290 nan 0.000 0.553 17 I N 1.516 122.105 120.570 0.031 0.000 2.179 17 I HA -0.094 4.083 4.170 0.012 0.000 0.242 17 I C 3.122 179.253 176.117 0.024 0.000 1.088 17 I CA 2.014 63.334 61.300 0.032 0.000 1.357 17 I CB -0.822 37.206 38.000 0.046 0.000 1.051 17 I HN 0.627 nan 8.210 nan 0.000 0.409 18 G N 0.848 109.659 108.800 0.019 0.000 2.422 18 G HA2 -0.228 3.739 3.960 0.012 0.000 0.218 18 G HA3 -0.228 3.739 3.960 0.012 0.000 0.218 18 G C 1.623 176.530 174.900 0.012 0.000 1.140 18 G CA 0.407 45.513 45.100 0.010 0.000 0.775 18 G HN 0.226 nan 8.290 nan 0.000 0.545 19 L N 1.702 122.934 121.223 0.014 0.000 2.027 19 L HA 0.187 4.534 4.340 0.012 0.000 0.206 19 L C 2.769 179.652 176.870 0.021 0.000 1.074 19 L CA 2.371 57.221 54.840 0.017 0.000 0.745 19 L CB -1.217 40.850 42.059 0.014 0.000 0.898 19 L HN 0.155 nan 8.230 nan 0.000 0.433 20 G N -0.060 108.751 108.800 0.018 0.000 2.440 20 G HA2 -0.276 3.691 3.960 0.012 0.000 0.218 20 G HA3 -0.276 3.691 3.960 0.012 0.000 0.218 20 G C 1.658 176.574 174.900 0.027 0.000 1.154 20 G CA 1.312 46.424 45.100 0.019 0.000 0.767 20 G HN 0.500 nan 8.290 nan 0.000 0.552 21 I N 1.348 121.934 120.570 0.026 0.000 2.179 21 I HA -0.175 4.002 4.170 0.012 0.000 0.242 21 I C 3.306 179.436 176.117 0.021 0.000 1.088 21 I CA 1.033 62.350 61.300 0.027 0.000 1.357 21 I CB -0.304 37.710 38.000 0.023 0.000 1.051 21 I HN 0.243 nan 8.210 nan 0.000 0.409 22 A N 0.403 123.233 122.820 0.017 0.000 1.933 22 A HA -0.277 4.050 4.320 0.012 0.000 0.218 22 A C 2.369 179.973 177.584 0.033 0.000 1.175 22 A CA 1.845 53.891 52.037 0.015 0.000 0.628 22 A CB -0.789 18.218 19.000 0.011 0.000 0.814 22 A HN 0.569 nan 8.150 nan 0.000 0.444 23 Q N 0.243 120.072 119.800 0.049 0.000 2.077 23 Q HA -0.178 4.169 4.340 0.012 0.000 0.206 23 Q C 1.938 177.970 176.000 0.052 0.000 0.989 23 Q CA 2.595 58.448 55.803 0.083 0.000 0.853 23 Q CB -0.407 28.375 28.738 0.073 0.000 0.907 23 Q HN 0.396 nan 8.270 nan 0.000 0.418 24 V N 0.964 120.893 119.914 0.026 0.000 2.379 24 V HA -0.228 3.899 4.120 0.012 0.000 0.245 24 V C 2.469 178.544 176.094 -0.031 0.000 1.044 24 V CA 1.099 63.399 62.300 -0.000 0.000 1.036 24 V CB -0.484 31.355 31.823 0.027 0.000 0.664 24 V HN 0.260 nan 8.190 nan 0.000 0.453 25 L N 0.467 121.682 121.223 -0.013 0.000 2.093 25 L HA -0.043 4.304 4.340 0.012 0.000 0.208 25 L C 2.641 179.478 176.870 -0.056 0.000 1.085 25 L CA 2.079 56.904 54.840 -0.024 0.000 0.755 25 L CB -1.623 40.430 42.059 -0.010 0.000 0.904 25 L HN 0.290 nan 8.230 nan 0.000 0.435 26 A N -0.550 122.246 122.820 -0.040 0.000 1.873 26 A HA -0.290 4.037 4.320 0.012 0.000 0.218 26 A C 2.535 179.965 177.584 -0.257 0.000 1.193 26 A CA 2.008 54.034 52.037 -0.018 0.000 0.629 26 A CB -0.657 18.448 19.000 0.174 0.000 0.826 26 A HN 0.353 nan 8.150 nan 0.000 0.447 27 R N -0.519 119.599 120.500 -0.636 0.000 2.139 27 R HA -0.178 4.169 4.340 0.012 0.000 0.243 27 R C 2.093 178.189 176.300 -0.340 0.000 1.145 27 R CA 1.456 57.040 56.100 -0.860 0.000 0.976 27 R CB -0.360 29.624 30.300 -0.526 0.000 0.866 27 R HN 0.497 nan 8.270 nan 0.000 0.449 28 A N -0.886 121.823 122.820 -0.184 0.000 2.167 28 A HA 0.137 4.464 4.320 0.012 0.000 0.214 28 A C 1.367 178.904 177.584 -0.078 0.000 1.151 28 A CA 1.092 53.073 52.037 -0.095 0.000 0.735 28 A CB 0.032 19.002 19.000 -0.050 0.000 0.802 28 A HN 0.572 nan 8.150 nan 0.000 0.467 29 G N -2.626 106.123 108.800 -0.085 0.000 2.154 29 G HA2 0.204 4.171 3.960 0.012 0.000 0.186 29 G HA3 0.204 4.171 3.960 0.012 0.000 0.186 29 G C 0.278 175.160 174.900 -0.030 0.000 1.000 29 G CA 0.094 45.168 45.100 -0.044 0.000 0.664 29 G HN 1.429 nan 8.290 nan 0.000 0.513 30 A N 0.138 122.935 122.820 -0.038 0.000 2.340 30 A HA 0.673 5.000 4.320 0.012 0.000 0.268 30 A C 0.508 178.074 177.584 -0.030 0.000 1.100 30 A CA -0.362 51.651 52.037 -0.040 0.000 0.803 30 A CB 0.364 19.337 19.000 -0.045 0.000 1.043 30 A HN 0.316 nan 8.150 nan 0.000 0.488 31 N N 0.579 119.251 118.700 -0.046 0.000 2.508 31 N HA 0.311 5.058 4.740 0.012 0.000 0.264 31 N C -0.634 174.729 175.510 -0.245 0.000 1.216 31 N CA 0.206 53.209 53.050 -0.078 0.000 0.943 31 N CB 0.711 39.188 38.487 -0.017 0.000 1.113 31 N HN 0.403 nan 8.380 nan 0.000 0.447 32 I N 1.479 121.905 120.570 -0.240 0.000 2.499 32 I HA 0.220 4.397 4.170 0.012 0.000 0.288 32 I C -0.479 175.490 176.117 -0.247 0.000 1.048 32 I CA -0.720 60.452 61.300 -0.214 0.000 1.062 32 I CB 1.735 39.700 38.000 -0.058 0.000 1.238 32 I HN 0.043 nan 8.210 nan 0.000 0.426 33 V N 6.870 126.616 119.914 -0.280 0.000 2.311 33 V HA 0.391 4.518 4.120 0.012 0.000 0.275 33 V C 0.460 176.498 176.094 -0.094 0.000 1.022 33 V CA -0.489 61.709 62.300 -0.169 0.000 0.830 33 V CB 1.321 33.000 31.823 -0.240 0.000 1.012 33 V HN 0.454 nan 8.190 nan 0.000 0.452 34 L N 4.125 125.351 121.223 0.004 0.000 2.439 34 L HA 0.568 4.915 4.340 0.012 0.000 0.259 34 L C 0.114 176.990 176.870 0.010 0.000 1.129 34 L CA -0.142 54.736 54.840 0.063 0.000 0.803 34 L CB 1.267 43.434 42.059 0.180 0.000 1.161 34 L HN 0.721 nan 8.230 nan 0.000 0.462 35 N N -0.286 118.438 118.700 0.039 0.000 2.591 35 N HA 0.751 5.498 4.740 0.012 0.000 0.263 35 N C -0.881 174.639 175.510 0.016 0.000 1.308 35 N CA 0.400 53.388 53.050 -0.103 0.000 0.837 35 N CB 2.262 40.669 38.487 -0.134 0.000 1.548 35 N HN 0.867 nan 8.380 nan 0.000 0.493 36 G N -0.133 108.631 108.800 -0.059 0.000 2.381 36 G HA2 0.112 4.079 3.960 0.012 0.000 0.672 36 G HA3 0.112 4.079 3.960 0.012 0.000 0.672 36 G C -1.563 173.337 174.900 -0.000 0.000 1.324 36 G CA -0.891 44.075 45.100 -0.224 0.000 0.975 36 G HN 0.340 nan 8.290 nan 0.000 0.593 37 F N 1.044 121.063 119.950 0.116 0.000 2.375 37 F HA 0.758 5.293 4.527 0.012 0.000 0.317 37 F C 1.688 177.512 175.800 0.040 0.000 1.124 37 F CA 0.476 58.526 58.000 0.082 0.000 1.050 37 F CB 0.268 39.303 39.000 0.058 0.000 1.314 37 F HN 1.863 nan 8.300 nan 0.000 0.511 38 G N 0.481 109.425 108.800 0.239 0.000 2.564 38 G HA2 -0.318 3.649 3.960 0.012 0.000 0.309 38 G HA3 -0.318 3.649 3.960 0.012 0.000 0.309 38 G C -0.708 174.199 174.900 0.012 0.000 1.320 38 G CA 0.170 45.326 45.100 0.093 0.000 0.941 38 G HN 0.791 nan 8.290 nan 0.000 0.543 39 D N 1.147 121.534 120.400 -0.022 0.000 2.336 39 D HA 0.519 5.165 4.640 0.012 0.000 0.249 39 D C -0.627 175.595 176.300 -0.131 0.000 1.213 39 D CA -1.571 52.387 54.000 -0.071 0.000 0.870 39 D CB 1.144 41.921 40.800 -0.040 0.000 1.076 39 D HN 0.067 nan 8.370 nan 0.000 0.483 40 P HA -0.014 nan 4.420 nan 0.000 0.219 40 P C 0.972 178.190 177.300 -0.137 0.000 1.150 40 P CA 0.630 63.541 63.100 -0.315 0.000 0.814 40 P CB 0.262 31.631 31.700 -0.552 0.000 0.787 41 A N 0.861 123.624 122.820 -0.095 0.000 1.859 41 A HA -0.152 4.175 4.320 0.012 0.000 0.217 41 A C 0.094 177.657 177.584 -0.035 0.000 1.198 41 A CA 2.119 54.126 52.037 -0.051 0.000 0.629 41 A CB -2.316 16.662 19.000 -0.037 0.000 0.830 41 A HN 0.176 nan 8.150 nan 0.000 0.446 42 P HA -0.202 nan 4.420 nan 0.000 0.217 42 P C 1.704 178.992 177.300 -0.020 0.000 1.151 42 P CA 2.100 65.185 63.100 -0.024 0.000 0.849 42 P CB -0.125 31.562 31.700 -0.022 0.000 0.787 43 A N -0.873 121.935 122.820 -0.020 0.000 1.855 43 A HA -0.161 4.166 4.320 0.012 0.000 0.215 43 A C 2.186 179.772 177.584 0.003 0.000 1.191 43 A CA 1.489 53.523 52.037 -0.005 0.000 0.613 43 A CB -1.569 17.429 19.000 -0.003 0.000 0.829 43 A HN 0.117 nan 8.150 nan 0.000 0.442 44 L N -0.734 120.490 121.223 0.003 0.000 2.093 44 L HA -0.150 4.197 4.340 0.012 0.000 0.208 44 L C 3.044 179.912 176.870 -0.003 0.000 1.085 44 L CA 0.947 55.796 54.840 0.015 0.000 0.755 44 L CB -0.558 41.516 42.059 0.024 0.000 0.904 44 L HN 0.426 nan 8.230 nan 0.000 0.435 45 A N -0.577 122.234 122.820 -0.015 0.000 1.902 45 A HA -0.185 4.141 4.320 0.012 0.000 0.217 45 A C 2.203 179.756 177.584 -0.050 0.000 1.181 45 A CA 1.265 53.285 52.037 -0.027 0.000 0.623 45 A CB -0.342 18.643 19.000 -0.025 0.000 0.818 45 A HN 0.317 nan 8.150 nan 0.000 0.443 46 E N 0.314 120.487 120.200 -0.044 0.000 1.983 46 E HA -0.203 4.154 4.350 0.012 0.000 0.208 46 E C 2.002 178.531 176.600 -0.117 0.000 1.006 46 E CA 1.353 57.715 56.400 -0.063 0.000 0.872 46 E CB -0.503 29.187 29.700 -0.016 0.000 0.806 46 E HN 0.390 nan 8.360 nan 0.000 0.510 47 I N 1.156 121.710 120.570 -0.027 0.000 2.237 47 I HA -0.371 3.806 4.170 0.012 0.000 0.245 47 I C 2.346 178.442 176.117 -0.035 0.000 1.013 47 I CA 1.978 63.302 61.300 0.040 0.000 1.298 47 I CB -1.998 36.043 38.000 0.068 0.000 0.995 47 I HN 0.186 nan 8.210 nan 0.000 0.422 48 A N 0.301 123.089 122.820 -0.053 0.000 2.225 48 A HA -0.170 4.157 4.320 0.012 0.000 0.215 48 A C 2.286 179.809 177.584 -0.102 0.000 1.164 48 A CA 0.915 52.926 52.037 -0.043 0.000 0.710 48 A CB -0.649 18.336 19.000 -0.024 0.000 0.780 48 A HN 0.448 nan 8.150 nan 0.000 0.473 49 R N -0.968 119.369 120.500 -0.272 0.000 2.159 49 R HA -0.127 4.220 4.340 0.012 0.000 0.237 49 R C 0.753 176.952 176.300 -0.169 0.000 1.131 49 R CA 1.321 57.223 56.100 -0.330 0.000 0.982 49 R CB -0.273 29.649 30.300 -0.630 0.000 0.868 49 R HN 0.625 nan 8.270 nan 0.000 0.453 50 H N -1.002 118.076 119.070 0.015 0.000 2.594 50 H HA 0.180 4.743 4.556 0.012 0.000 0.279 50 H C 0.758 176.095 175.328 0.015 0.000 1.042 50 H CA 0.351 56.407 56.048 0.014 0.000 1.177 50 H CB 0.694 30.464 29.762 0.014 0.000 1.524 50 H HN 0.342 nan 8.280 nan 0.000 0.537 51 G N 1.404 110.268 108.800 0.106 0.000 2.359 51 G HA2 -0.209 3.757 3.960 0.012 0.000 0.298 51 G HA3 -0.209 3.757 3.960 0.012 0.000 0.298 51 G C -0.417 174.530 174.900 0.078 0.000 1.030 51 G CA 0.513 45.655 45.100 0.070 0.000 1.149 51 G HN 0.252 nan 8.290 nan 0.000 0.512 52 V N 0.387 120.356 119.914 0.091 0.000 2.733 52 V HA 0.457 4.584 4.120 0.012 0.000 0.306 52 V C 0.382 176.545 176.094 0.115 0.000 1.084 52 V CA -1.091 61.270 62.300 0.101 0.000 0.905 52 V CB 2.049 33.940 31.823 0.114 0.000 1.010 52 V HN 0.604 nan 8.190 nan 0.000 0.424 53 K N 3.766 124.261 120.400 0.158 0.000 2.416 53 K HA 0.607 4.934 4.320 0.012 0.000 0.283 53 K C -0.254 176.521 176.600 0.292 0.000 1.037 53 K CA 0.345 56.764 56.287 0.220 0.000 0.995 53 K CB 0.719 33.368 32.500 0.249 0.000 0.938 53 K HN 0.893 nan 8.250 nan 0.000 0.475 54 A N 3.794 126.750 122.820 0.226 0.000 2.393 54 A HA 0.652 4.979 4.320 0.012 0.000 0.306 54 A C -1.404 176.314 177.584 0.222 0.000 1.050 54 A CA -0.778 51.383 52.037 0.207 0.000 0.724 54 A CB 1.562 20.631 19.000 0.115 0.000 1.248 54 A HN 0.458 nan 8.150 nan 0.000 0.424 55 V N 2.482 122.547 119.914 0.252 0.000 2.962 55 V HA 0.510 4.637 4.120 0.012 0.000 0.313 55 V C -0.554 175.659 176.094 0.197 0.000 1.099 55 V CA -0.693 61.743 62.300 0.226 0.000 0.971 55 V CB 2.044 34.045 31.823 0.297 0.000 1.028 55 V HN 0.999 nan 8.190 nan 0.000 0.430 56 H N 3.338 122.460 119.070 0.087 0.000 2.495 56 H HA 0.512 5.074 4.556 0.011 0.000 0.348 56 H C -1.737 173.653 175.328 0.103 0.000 1.113 56 H CA -0.434 55.655 56.048 0.068 0.000 1.195 56 H CB 1.727 31.511 29.762 0.038 0.000 1.521 56 H HN 0.829 nan 8.280 nan 0.000 0.509 57 H N 6.282 124.959 119.070 -0.655 0.000 2.589 57 H HA 0.227 4.790 4.556 0.012 0.000 0.351 57 H C -2.513 172.443 175.328 -0.620 0.000 1.074 57 H CA -1.984 53.789 56.048 -0.458 0.000 1.203 57 H CB 2.830 32.456 29.762 -0.225 0.000 1.558 57 H HN 0.489 nan 8.280 nan 0.000 0.522 58 P HA 0.161 nan 4.420 nan 0.000 0.259 58 P C -0.095 177.247 177.300 0.070 0.000 1.530 58 P CA -0.222 62.804 63.100 -0.124 0.000 1.022 58 P CB -0.252 31.514 31.700 0.110 0.000 1.514 59 A N 1.160 124.082 122.820 0.170 0.000 2.600 59 A HA -0.074 4.253 4.320 0.012 0.000 0.244 59 A C 0.448 178.142 177.584 0.184 0.000 1.016 59 A CA 0.496 52.675 52.037 0.235 0.000 0.778 59 A CB -0.479 18.670 19.000 0.248 0.000 0.920 59 A HN 0.173 nan 8.150 nan 0.000 0.513 60 D N 2.566 123.120 120.400 0.257 0.000 2.325 60 D HA 0.254 4.901 4.640 0.012 0.000 0.251 60 D C 0.701 177.097 176.300 0.159 0.000 1.196 60 D CA -0.149 54.039 54.000 0.313 0.000 0.866 60 D CB 0.462 41.462 40.800 0.334 0.000 1.101 60 D HN 0.439 nan 8.370 nan 0.000 0.476 61 L N 2.945 124.232 121.223 0.107 0.000 2.599 61 L HA -0.014 4.333 4.340 0.012 0.000 0.230 61 L C 2.052 178.976 176.870 0.089 0.000 1.141 61 L CA 0.155 55.042 54.840 0.078 0.000 0.877 61 L CB -0.267 41.823 42.059 0.051 0.000 1.009 61 L HN 0.348 nan 8.230 nan 0.000 0.447 62 S N -2.697 113.065 115.700 0.104 0.000 2.558 62 S HA -0.030 4.447 4.470 0.012 0.000 0.217 62 S C 0.702 175.343 174.600 0.067 0.000 0.975 62 S CA -0.177 58.080 58.200 0.094 0.000 0.912 62 S CB -0.061 63.201 63.200 0.102 0.000 0.776 62 S HN 0.291 nan 8.310 nan 0.000 0.526 63 D N 1.611 122.046 120.400 0.057 0.000 2.454 63 D HA 0.302 4.949 4.640 0.012 0.000 0.225 63 D C 1.226 177.512 176.300 -0.025 0.000 1.081 63 D CA -0.344 53.671 54.000 0.026 0.000 0.864 63 D CB 1.678 42.509 40.800 0.052 0.000 1.040 63 D HN -0.010 nan 8.370 nan 0.000 0.517 64 V N 3.860 123.710 119.914 -0.107 0.000 2.370 64 V HA -0.310 3.817 4.120 0.012 0.000 0.252 64 V C 2.416 178.437 176.094 -0.122 0.000 1.068 64 V CA 2.403 64.561 62.300 -0.237 0.000 1.061 64 V CB -0.689 30.916 31.823 -0.363 0.000 0.656 64 V HN 0.658 nan 8.190 nan 0.000 0.455 65 A N -1.246 121.541 122.820 -0.056 0.000 1.970 65 A HA -0.169 4.158 4.320 0.012 0.000 0.216 65 A C 2.196 179.787 177.584 0.013 0.000 1.170 65 A CA 1.267 53.291 52.037 -0.021 0.000 0.645 65 A CB -0.327 18.670 19.000 -0.004 0.000 0.816 65 A HN 0.611 nan 8.150 nan 0.000 0.447 66 Q N -0.270 119.552 119.800 0.036 0.000 2.119 66 Q HA -0.084 4.263 4.340 0.012 0.000 0.201 66 Q C 1.962 178.001 176.000 0.065 0.000 0.972 66 Q CA 1.384 57.239 55.803 0.086 0.000 0.847 66 Q CB -0.345 28.463 28.738 0.117 0.000 0.903 66 Q HN 0.759 nan 8.270 nan 0.000 0.433 67 I N 0.812 121.410 120.570 0.047 0.000 2.163 67 I HA -0.297 3.880 4.170 0.012 0.000 0.243 67 I C 1.909 178.107 176.117 0.134 0.000 1.085 67 I CA 1.461 62.813 61.300 0.088 0.000 1.347 67 I CB -0.375 37.664 38.000 0.065 0.000 1.044 67 I HN 0.215 nan 8.210 nan 0.000 0.408 68 E N 0.960 121.188 120.200 0.046 0.000 2.150 68 E HA -0.140 4.217 4.350 0.012 0.000 0.193 68 E C 2.318 178.940 176.600 0.036 0.000 0.985 68 E CA 1.141 57.568 56.400 0.045 0.000 0.814 68 E CB -0.159 29.533 29.700 -0.014 0.000 0.752 68 E HN 0.518 nan 8.360 nan 0.000 0.466 69 A N 0.826 123.643 122.820 -0.006 0.000 2.015 69 A HA -0.112 4.215 4.320 0.012 0.000 0.219 69 A C 2.082 179.486 177.584 -0.300 0.000 1.163 69 A CA 0.711 52.713 52.037 -0.058 0.000 0.646 69 A CB -0.313 18.708 19.000 0.034 0.000 0.806 69 A HN 0.238 nan 8.150 nan 0.000 0.448 70 L N -1.594 119.397 121.223 -0.387 0.000 2.044 70 L HA 0.034 4.381 4.340 0.012 0.000 0.205 70 L C 2.121 178.755 176.870 -0.394 0.000 1.075 70 L CA 1.936 56.395 54.840 -0.636 0.000 0.747 70 L CB -0.742 41.042 42.059 -0.457 0.000 0.903 70 L HN 0.321 nan 8.230 nan 0.000 0.435 71 F N 0.114 119.960 119.950 -0.173 0.000 2.186 71 F HA -0.116 4.417 4.527 0.011 0.000 0.299 71 F C 2.543 178.299 175.800 -0.072 0.000 1.090 71 F CA 1.332 59.272 58.000 -0.100 0.000 1.307 71 F CB -0.972 37.978 39.000 -0.083 0.000 1.019 71 F HN 0.212 nan 8.300 nan 0.000 0.489 72 A N 0.148 123.013 122.820 0.076 0.000 1.940 72 A HA -0.201 4.126 4.320 0.012 0.000 0.219 72 A C 2.153 179.739 177.584 0.002 0.000 1.176 72 A CA 1.708 53.764 52.037 0.031 0.000 0.631 72 A CB -1.124 17.885 19.000 0.014 0.000 0.814 72 A HN 0.433 nan 8.150 nan 0.000 0.446 73 L N -0.369 120.818 121.223 -0.060 0.000 1.955 73 L HA -0.150 4.197 4.340 0.012 0.000 0.213 73 L C 2.797 179.690 176.870 0.040 0.000 1.072 73 L CA 2.197 57.018 54.840 -0.031 0.000 0.755 73 L CB -0.570 41.441 42.059 -0.079 0.000 0.888 73 L HN 0.360 nan 8.230 nan 0.000 0.432 74 A N -0.754 122.087 122.820 0.036 0.000 2.009 74 A HA -0.345 3.982 4.320 0.012 0.000 0.222 74 A C 2.120 179.819 177.584 0.191 0.000 1.175 74 A CA 2.273 54.407 52.037 0.162 0.000 0.651 74 A CB -0.829 18.143 19.000 -0.047 0.000 0.815 74 A HN 0.694 nan 8.150 nan 0.000 0.459 75 E N 0.013 120.278 120.200 0.108 0.000 2.028 75 E HA -0.157 4.200 4.350 0.012 0.000 0.190 75 E C 2.205 178.839 176.600 0.058 0.000 0.984 75 E CA 1.504 57.958 56.400 0.091 0.000 0.800 75 E CB -0.386 29.358 29.700 0.073 0.000 0.758 75 E HN 0.573 nan 8.360 nan 0.000 0.448 76 R N -0.074 120.444 120.500 0.031 0.000 2.081 76 R HA -0.176 4.171 4.340 0.012 0.000 0.235 76 R C 2.002 178.272 176.300 -0.050 0.000 1.131 76 R CA 1.946 58.043 56.100 -0.004 0.000 0.960 76 R CB -0.166 30.131 30.300 -0.005 0.000 0.856 76 R HN 0.174 nan 8.270 nan 0.000 0.436 77 E N -1.129 119.027 120.200 -0.074 0.000 2.216 77 E HA 0.006 4.363 4.350 0.012 0.000 0.192 77 E C 0.905 177.150 176.600 -0.591 0.000 0.973 77 E CA 0.862 57.079 56.400 -0.305 0.000 0.851 77 E CB 0.185 29.697 29.700 -0.313 0.000 0.804 77 E HN 0.385 nan 8.360 nan 0.000 0.477 78 F N -1.763 118.182 119.950 -0.008 0.000 2.752 78 F HA 0.403 4.938 4.527 0.013 0.000 0.310 78 F C 1.569 177.370 175.800 0.000 0.000 1.097 78 F CA 0.335 58.331 58.000 -0.005 0.000 1.238 78 F CB 1.400 40.394 39.000 -0.009 0.000 1.061 78 F HN 0.161 nan 8.300 nan 0.000 0.591 79 G N 0.243 109.128 108.800 0.142 0.000 2.195 79 G HA2 0.146 4.113 3.960 0.012 0.000 0.246 79 G HA3 0.146 4.113 3.960 0.012 0.000 0.246 79 G C 0.528 175.493 174.900 0.109 0.000 0.984 79 G CA -0.119 45.041 45.100 0.098 0.000 0.633 79 G HN 1.135 nan 8.290 nan 0.000 0.525 80 G N -2.390 106.498 108.800 0.146 0.000 2.339 80 G HA2 0.442 4.409 3.960 0.012 0.000 0.381 80 G HA3 0.442 4.409 3.960 0.012 0.000 0.381 80 G C -0.753 174.212 174.900 0.107 0.000 1.400 80 G CA 0.047 45.222 45.100 0.126 0.000 1.002 80 G HN 1.354 nan 8.290 nan 0.000 0.633 81 V N 1.812 121.791 119.914 0.108 0.000 2.408 81 V HA 0.275 4.402 4.120 0.012 0.000 0.267 81 V C 0.623 176.780 176.094 0.105 0.000 1.047 81 V CA 0.150 62.494 62.300 0.074 0.000 0.937 81 V CB 1.308 33.199 31.823 0.113 0.000 0.999 81 V HN 0.753 nan 8.190 nan 0.000 0.472 82 D N 4.238 124.704 120.400 0.110 0.000 2.271 82 D HA 0.148 4.795 4.640 0.012 0.000 0.206 82 D C 0.400 176.829 176.300 0.214 0.000 0.967 82 D CA 1.100 55.233 54.000 0.222 0.000 0.867 82 D CB 0.984 41.961 40.800 0.295 0.000 0.960 82 D HN 0.417 nan 8.370 nan 0.000 0.509 83 I N 1.452 122.098 120.570 0.126 0.000 2.468 83 I HA 0.189 4.366 4.170 0.012 0.000 0.285 83 I C -1.229 174.902 176.117 0.024 0.000 1.039 83 I CA -0.871 60.476 61.300 0.079 0.000 1.074 83 I CB 2.659 40.721 38.000 0.103 0.000 1.228 83 I HN -0.207 nan 8.210 nan 0.000 0.436 84 L N 8.504 129.734 121.223 0.011 0.000 2.305 84 L HA 0.600 4.947 4.340 0.012 0.000 0.284 84 L C -0.976 175.893 176.870 -0.001 0.000 1.013 84 L CA -0.379 54.476 54.840 0.025 0.000 0.819 84 L CB 1.651 43.761 42.059 0.085 0.000 1.227 84 L HN 0.316 nan 8.230 nan 0.000 0.417 85 V N 5.418 125.326 119.914 -0.010 0.000 2.294 85 V HA 0.378 4.505 4.120 0.012 0.000 0.272 85 V C -0.083 176.005 176.094 -0.009 0.000 1.027 85 V CA -0.674 61.617 62.300 -0.015 0.000 0.823 85 V CB 0.694 32.507 31.823 -0.017 0.000 1.030 85 V HN 0.715 nan 8.190 nan 0.000 0.457 86 N N 4.263 122.959 118.700 -0.006 0.000 2.508 86 N HA 0.068 4.815 4.740 0.012 0.000 0.253 86 N C 0.731 176.232 175.510 -0.015 0.000 1.145 86 N CA 0.165 53.214 53.050 -0.003 0.000 0.973 86 N CB 0.726 39.213 38.487 0.000 0.000 1.305 86 N HN 0.778 nan 8.380 nan 0.000 0.506 87 N N 1.154 119.846 118.700 -0.014 0.000 2.445 87 N HA 0.066 4.813 4.740 0.012 0.000 0.204 87 N C 0.165 175.670 175.510 -0.009 0.000 1.098 87 N CA -0.240 52.803 53.050 -0.012 0.000 0.859 87 N CB 0.330 38.813 38.487 -0.007 0.000 1.249 87 N HN 0.379 nan 8.380 nan 0.000 0.462 88 A N -0.054 122.755 122.820 -0.018 0.000 2.540 88 A HA 0.520 4.847 4.320 0.012 0.000 0.239 88 A C 0.542 178.126 177.584 0.001 0.000 1.061 88 A CA 0.741 52.766 52.037 -0.021 0.000 0.758 88 A CB -0.421 18.546 19.000 -0.056 0.000 0.991 88 A HN 0.448 nan 8.150 nan 0.000 0.502 89 G N 0.394 109.214 108.800 0.033 0.000 2.632 89 G HA2 0.581 4.548 3.960 0.012 0.000 0.292 89 G HA3 0.581 4.548 3.960 0.012 0.000 0.292 89 G C -0.800 174.180 174.900 0.133 0.000 1.465 89 G CA -0.099 45.040 45.100 0.065 0.000 0.824 89 G HN 1.455 nan 8.290 nan 0.000 0.509 90 I N -2.532 118.144 120.570 0.176 0.000 3.322 90 I HA 0.944 5.121 4.170 0.012 0.000 0.313 90 I C -0.996 175.310 176.117 0.315 0.000 1.129 90 I CA -1.372 60.055 61.300 0.211 0.000 0.963 90 I CB 2.438 40.540 38.000 0.171 0.000 1.273 90 I HN 0.530 nan 8.210 nan 0.000 0.473 91 Q N 1.179 121.126 119.800 0.245 0.000 2.423 91 Q HA 0.529 4.876 4.340 0.012 0.000 0.278 91 Q C -1.703 174.432 176.000 0.226 0.000 1.097 91 Q CA -0.515 55.414 55.803 0.211 0.000 0.809 91 Q CB 1.633 30.385 28.738 0.022 0.000 1.391 91 Q HN 0.755 nan 8.270 nan 0.000 0.428 92 H N 1.987 121.131 119.070 0.122 0.000 2.947 92 H HA 0.502 5.065 4.556 0.011 0.000 0.354 92 H C -1.619 173.715 175.328 0.009 0.000 1.085 92 H CA -0.394 55.653 56.048 -0.001 0.000 1.253 92 H CB 1.409 31.087 29.762 -0.139 0.000 1.757 92 H HN 0.466 nan 8.280 nan 0.000 0.523 93 V N 4.016 123.680 119.914 -0.417 0.000 2.350 93 V HA 0.698 4.825 4.120 0.012 0.000 0.276 93 V C -0.047 175.902 176.094 -0.242 0.000 1.028 93 V CA -0.107 62.085 62.300 -0.180 0.000 0.860 93 V CB 0.618 32.385 31.823 -0.095 0.000 0.990 93 V HN 0.842 nan 8.190 nan 0.000 0.453 94 A N 6.555 129.396 122.820 0.035 0.000 2.589 94 A HA 0.846 5.173 4.320 0.012 0.000 0.296 94 A C -3.194 174.558 177.584 0.280 0.000 1.062 94 A CA -1.482 50.616 52.037 0.102 0.000 0.686 94 A CB 1.762 20.786 19.000 0.040 0.000 1.282 94 A HN 0.572 nan 8.150 nan 0.000 0.404 95 P HA 0.105 nan 4.420 nan 0.000 0.264 95 P C 1.454 178.902 177.300 0.246 0.000 1.179 95 P CA 0.418 63.623 63.100 0.174 0.000 0.763 95 P CB 0.512 32.279 31.700 0.112 0.000 0.806 96 V N 1.692 121.721 119.914 0.191 0.000 2.469 96 V HA -0.227 3.900 4.120 0.012 0.000 0.251 96 V C 1.594 177.770 176.094 0.136 0.000 1.064 96 V CA 2.127 64.522 62.300 0.159 0.000 1.066 96 V CB -1.243 30.597 31.823 0.028 0.000 0.667 96 V HN 0.637 nan 8.190 nan 0.000 0.461 97 E N 0.408 120.668 120.200 0.100 0.000 2.442 97 E HA -0.143 4.214 4.350 0.012 0.000 0.195 97 E C 1.792 178.447 176.600 0.092 0.000 1.030 97 E CA 0.879 57.318 56.400 0.066 0.000 0.869 97 E CB -0.126 29.596 29.700 0.037 0.000 0.857 97 E HN 0.772 nan 8.360 nan 0.000 0.505 98 Q N -0.144 119.735 119.800 0.133 0.000 2.319 98 Q HA 0.189 4.535 4.340 0.012 0.000 0.202 98 Q C -0.336 175.773 176.000 0.182 0.000 0.896 98 Q CA -0.446 55.434 55.803 0.128 0.000 0.942 98 Q CB 0.179 28.977 28.738 0.100 0.000 1.083 98 Q HN 0.143 nan 8.270 nan 0.000 0.510 99 F N 3.396 123.401 119.950 0.092 0.000 2.590 99 F HA 0.038 4.573 4.527 0.014 0.000 0.389 99 F C -1.840 174.011 175.800 0.086 0.000 1.049 99 F CA -2.037 56.046 58.000 0.138 0.000 1.199 99 F CB 0.569 39.671 39.000 0.171 0.000 1.058 99 F HN -0.035 nan 8.300 nan 0.000 0.556 100 P HA -0.067 nan 4.420 nan 0.000 0.264 100 P C 0.459 177.869 177.300 0.183 0.000 1.193 100 P CA -0.114 62.975 63.100 -0.017 0.000 0.763 100 P CB 0.631 32.182 31.700 -0.247 0.000 0.810 101 L N 2.844 124.157 121.223 0.151 0.000 2.046 101 L HA -0.146 4.201 4.340 0.012 0.000 0.208 101 L C 2.088 179.087 176.870 0.215 0.000 1.077 101 L CA 1.940 56.890 54.840 0.184 0.000 0.747 101 L CB -1.305 40.809 42.059 0.092 0.000 0.896 101 L HN 0.370 nan 8.230 nan 0.000 0.432 102 E N -0.844 119.429 120.200 0.122 0.000 2.208 102 E HA -0.076 4.281 4.350 0.012 0.000 0.193 102 E C 2.331 178.996 176.600 0.108 0.000 0.988 102 E CA 0.926 57.389 56.400 0.105 0.000 0.828 102 E CB 0.012 29.743 29.700 0.051 0.000 0.763 102 E HN 0.348 nan 8.360 nan 0.000 0.478 103 S N 0.361 116.094 115.700 0.055 0.000 2.356 103 S HA -0.136 4.341 4.470 0.012 0.000 0.223 103 S C 1.563 176.380 174.600 0.362 0.000 1.032 103 S CA 0.981 59.214 58.200 0.055 0.000 1.005 103 S CB -0.557 62.414 63.200 -0.382 0.000 0.867 103 S HN 0.533 nan 8.310 nan 0.000 0.449 104 W N 2.990 124.524 121.300 0.391 0.000 2.317 104 W HA -0.218 4.447 4.660 0.009 0.000 0.318 104 W C 1.266 177.873 176.519 0.147 0.000 1.227 104 W CA 1.917 59.438 57.345 0.293 0.000 1.269 104 W CB -0.594 28.951 29.460 0.141 0.000 1.155 104 W HN 0.264 nan 8.180 nan 0.000 0.484 105 D N 0.289 120.878 120.400 0.316 0.000 2.117 105 D HA -0.177 4.470 4.640 0.012 0.000 0.197 105 D C 2.067 178.396 176.300 0.049 0.000 0.987 105 D CA 1.836 55.939 54.000 0.173 0.000 0.829 105 D CB -0.375 40.551 40.800 0.210 0.000 0.961 105 D HN 0.249 nan 8.370 nan 0.000 0.460 106 K N 0.079 120.523 120.400 0.073 0.000 2.057 106 K HA -0.088 4.239 4.320 0.012 0.000 0.207 106 K C 2.058 178.674 176.600 0.026 0.000 1.049 106 K CA 0.595 56.918 56.287 0.061 0.000 0.931 106 K CB 0.083 32.629 32.500 0.077 0.000 0.714 106 K HN 0.076 nan 8.250 nan 0.000 0.440 107 I N 1.313 121.885 120.570 0.005 0.000 2.179 107 I HA -0.247 3.930 4.170 0.012 0.000 0.242 107 I C 2.207 178.229 176.117 -0.159 0.000 1.088 107 I CA 1.250 62.528 61.300 -0.036 0.000 1.357 107 I CB -0.943 37.058 38.000 0.002 0.000 1.051 107 I HN 0.111 nan 8.210 nan 0.000 0.409 108 I N 1.293 121.681 120.570 -0.304 0.000 2.163 108 I HA -0.250 3.927 4.170 0.012 0.000 0.243 108 I C 2.808 178.857 176.117 -0.113 0.000 1.085 108 I CA 1.647 62.770 61.300 -0.296 0.000 1.347 108 I CB -1.754 36.019 38.000 -0.378 0.000 1.044 108 I HN 0.124 nan 8.210 nan 0.000 0.408 109 A N 0.489 123.284 122.820 -0.042 0.000 1.908 109 A HA -0.184 4.143 4.320 0.012 0.000 0.218 109 A C 2.455 180.069 177.584 0.051 0.000 1.181 109 A CA 1.534 53.594 52.037 0.038 0.000 0.627 109 A CB -0.781 18.258 19.000 0.066 0.000 0.818 109 A HN 0.418 nan 8.150 nan 0.000 0.445 110 L N -0.838 120.401 121.223 0.028 0.000 2.102 110 L HA -0.037 4.310 4.340 0.012 0.000 0.202 110 L C 1.835 178.703 176.870 -0.003 0.000 1.076 110 L CA 1.327 56.187 54.840 0.034 0.000 0.761 110 L CB -0.449 41.638 42.059 0.047 0.000 0.921 110 L HN 0.504 nan 8.230 nan 0.000 0.444 111 N N -0.812 117.858 118.700 -0.051 0.000 2.446 111 N HA -0.096 4.650 4.740 0.012 0.000 0.179 111 N C 1.256 176.698 175.510 -0.114 0.000 1.054 111 N CA 0.469 53.456 53.050 -0.105 0.000 0.905 111 N CB 0.759 39.130 38.487 -0.193 0.000 0.973 111 N HN 0.204 nan 8.380 nan 0.000 0.448 112 L N -0.793 120.378 121.223 -0.087 0.000 2.775 112 L HA 0.279 4.626 4.340 0.012 0.000 0.175 112 L C 1.849 178.707 176.870 -0.020 0.000 1.110 112 L CA 1.022 55.817 54.840 -0.076 0.000 0.862 112 L CB -0.415 41.575 42.059 -0.114 0.000 1.381 112 L HN -0.243 nan 8.230 nan 0.000 0.499 113 S N 0.648 116.353 115.700 0.008 0.000 2.368 113 S HA -0.081 4.396 4.470 0.012 0.000 0.225 113 S C 2.038 176.712 174.600 0.123 0.000 1.030 113 S CA 1.207 59.445 58.200 0.064 0.000 0.999 113 S CB -0.586 62.692 63.200 0.130 0.000 0.844 113 S HN 0.600 nan 8.310 nan 0.000 0.459 114 A N 1.335 124.244 122.820 0.149 0.000 1.948 114 A HA -0.113 4.214 4.320 0.012 0.000 0.220 114 A C 2.308 179.946 177.584 0.090 0.000 1.177 114 A CA 1.781 53.912 52.037 0.157 0.000 0.636 114 A CB -0.982 18.078 19.000 0.099 0.000 0.815 114 A HN 0.367 nan 8.150 nan 0.000 0.449 115 V N -1.103 118.838 119.914 0.045 0.000 2.295 115 V HA -0.241 3.886 4.120 0.012 0.000 0.246 115 V C 2.281 178.387 176.094 0.020 0.000 1.049 115 V CA 2.065 64.377 62.300 0.021 0.000 1.024 115 V CB -1.154 30.668 31.823 -0.002 0.000 0.648 115 V HN 0.648 nan 8.190 nan 0.000 0.447 116 F N 1.083 120.938 119.950 -0.159 0.000 2.095 116 F HA -0.230 4.304 4.527 0.012 0.000 0.298 116 F C 2.553 178.209 175.800 -0.240 0.000 1.104 116 F CA 2.055 59.916 58.000 -0.232 0.000 1.232 116 F CB -0.686 38.114 39.000 -0.332 0.000 0.987 116 F HN 0.249 nan 8.300 nan 0.000 0.475 117 H N -0.201 118.666 119.070 -0.337 0.000 2.357 117 H HA -0.003 4.561 4.556 0.013 0.000 0.301 117 H C 2.569 177.633 175.328 -0.440 0.000 1.082 117 H CA 1.234 56.983 56.048 -0.499 0.000 1.342 117 H CB -1.197 28.429 29.762 -0.228 0.000 1.389 117 H HN 0.443 nan 8.280 nan 0.000 0.511 118 G N 0.273 108.993 108.800 -0.132 0.000 2.476 118 G HA2 -0.287 3.680 3.960 0.012 0.000 0.218 118 G HA3 -0.287 3.680 3.960 0.012 0.000 0.218 118 G C 1.825 176.527 174.900 -0.330 0.000 1.164 118 G CA 1.665 46.674 45.100 -0.153 0.000 0.768 118 G HN 0.361 nan 8.290 nan 0.000 0.560 119 T N 1.027 115.445 114.554 -0.226 0.000 2.708 119 T HA -0.117 4.240 4.350 0.012 0.000 0.266 119 T C 2.415 176.943 174.700 -0.286 0.000 1.037 119 T CA 1.522 63.503 62.100 -0.200 0.000 1.146 119 T CB -0.179 68.633 68.868 -0.093 0.000 0.865 119 T HN 0.603 nan 8.240 nan 0.000 0.435 120 R N 1.117 121.363 120.500 -0.424 0.000 2.148 120 R HA 0.123 4.470 4.340 0.012 0.000 0.223 120 R C 2.174 178.255 176.300 -0.365 0.000 1.088 120 R CA 1.000 56.868 56.100 -0.385 0.000 0.985 120 R CB -0.678 29.286 30.300 -0.560 0.000 0.880 120 R HN 0.328 nan 8.270 nan 0.000 0.451 121 L N 0.598 121.508 121.223 -0.521 0.000 2.179 121 L HA 0.076 4.423 4.340 0.012 0.000 0.208 121 L C 2.612 179.156 176.870 -0.543 0.000 1.096 121 L CA 1.019 55.485 54.840 -0.624 0.000 0.779 121 L CB -0.231 41.211 42.059 -1.028 0.000 0.922 121 L HN 0.358 nan 8.230 nan 0.000 0.443 122 A N -0.579 121.947 122.820 -0.490 0.000 1.984 122 A HA -0.056 4.271 4.320 0.012 0.000 0.214 122 A C 2.052 179.580 177.584 -0.093 0.000 1.173 122 A CA 0.454 52.383 52.037 -0.179 0.000 0.673 122 A CB -0.285 18.684 19.000 -0.052 0.000 0.830 122 A HN 0.257 nan 8.150 nan 0.000 0.453 123 L N 0.682 121.827 121.223 -0.129 0.000 2.056 123 L HA 0.032 4.379 4.340 0.012 0.000 0.207 123 L C -0.966 175.867 176.870 -0.062 0.000 1.078 123 L CA 2.098 56.885 54.840 -0.089 0.000 0.749 123 L CB -1.122 40.878 42.059 -0.098 0.000 0.901 123 L HN 0.144 nan 8.230 nan 0.000 0.433 124 P HA -0.068 nan 4.420 nan 0.000 0.216 124 P C 1.644 178.934 177.300 -0.016 0.000 1.153 124 P CA 1.709 64.785 63.100 -0.040 0.000 0.848 124 P CB -0.366 31.307 31.700 -0.045 0.000 0.787 125 G N -0.847 107.950 108.800 -0.005 0.000 2.408 125 G HA2 -0.225 3.742 3.960 0.012 0.000 0.217 125 G HA3 -0.225 3.742 3.960 0.012 0.000 0.217 125 G C 1.528 176.450 174.900 0.036 0.000 1.150 125 G CA 0.655 45.769 45.100 0.023 0.000 0.776 125 G HN 0.180 nan 8.290 nan 0.000 0.542 126 M N -0.188 119.427 119.600 0.025 0.000 2.108 126 M HA -0.047 4.440 4.480 0.012 0.000 0.261 126 M C 2.809 179.117 176.300 0.014 0.000 1.066 126 M CA 1.342 56.658 55.300 0.027 0.000 1.107 126 M CB -0.158 32.431 32.600 -0.019 0.000 1.356 126 M HN 0.139 nan 8.290 nan 0.000 0.406 127 R N -0.434 120.062 120.500 -0.007 0.000 2.073 127 R HA -0.011 4.336 4.340 0.012 0.000 0.229 127 R C 2.326 178.632 176.300 0.009 0.000 1.120 127 R CA 1.341 57.435 56.100 -0.010 0.000 0.967 127 R CB -0.465 29.822 30.300 -0.021 0.000 0.862 127 R HN 0.358 nan 8.270 nan 0.000 0.436 128 A N 1.319 124.147 122.820 0.014 0.000 1.902 128 A HA -0.155 4.172 4.320 0.012 0.000 0.217 128 A C 2.027 179.632 177.584 0.035 0.000 1.181 128 A CA 1.212 53.261 52.037 0.020 0.000 0.623 128 A CB -0.308 18.702 19.000 0.016 0.000 0.818 128 A HN 0.208 nan 8.150 nan 0.000 0.443 129 R N -1.166 119.367 120.500 0.054 0.000 2.275 129 R HA 0.043 4.390 4.340 0.012 0.000 0.199 129 R C 0.346 176.709 176.300 0.106 0.000 0.989 129 R CA 0.528 56.674 56.100 0.076 0.000 1.016 129 R CB -0.297 30.060 30.300 0.095 0.000 0.918 129 R HN 0.729 nan 8.270 nan 0.000 0.473 130 N N -0.969 117.785 118.700 0.089 0.000 2.754 130 N HA -0.218 4.529 4.740 0.012 0.000 0.248 130 N C -1.565 174.041 175.510 0.160 0.000 1.093 130 N CA 0.395 53.496 53.050 0.084 0.000 0.699 130 N CB -0.427 38.100 38.487 0.066 0.000 1.016 130 N HN 0.272 nan 8.380 nan 0.000 0.552 131 W N -0.309 120.978 121.300 -0.023 0.000 3.624 131 W HA 0.576 5.245 4.660 0.015 0.000 0.312 131 W C -0.608 175.894 176.519 -0.028 0.000 1.203 131 W CA 0.482 57.810 57.345 -0.028 0.000 1.225 131 W CB 1.298 30.743 29.460 -0.025 0.000 1.321 131 W HN 0.238 nan 8.180 nan 0.000 0.506 132 G N 3.909 112.299 108.800 -0.683 0.000 2.556 132 G HA2 0.618 4.585 3.960 0.012 0.000 0.294 132 G HA3 0.618 4.585 3.960 0.012 0.000 0.294 132 G C -2.184 172.270 174.900 -0.743 0.000 1.516 132 G CA -1.116 43.682 45.100 -0.503 0.000 0.824 132 G HN 0.207 nan 8.290 nan 0.000 0.535 133 R N 0.595 120.817 120.500 -0.463 0.000 2.510 133 R HA 0.442 4.789 4.340 0.012 0.000 0.294 133 R C -1.081 175.111 176.300 -0.179 0.000 1.056 133 R CA -0.689 55.202 56.100 -0.349 0.000 0.918 133 R CB 1.686 31.810 30.300 -0.293 0.000 1.187 133 R HN 0.520 nan 8.270 nan 0.000 0.437 134 I N 4.788 125.261 120.570 -0.161 0.000 2.355 134 I HA 0.440 4.617 4.170 0.012 0.000 0.288 134 I C 0.134 176.186 176.117 -0.107 0.000 0.999 134 I CA -0.398 60.839 61.300 -0.104 0.000 1.163 134 I CB 1.304 39.248 38.000 -0.094 0.000 1.316 134 I HN 0.330 nan 8.210 nan 0.000 0.454 135 I N 6.056 126.579 120.570 -0.078 0.000 2.411 135 I HA 0.301 4.478 4.170 0.012 0.000 0.284 135 I C -0.528 175.554 176.117 -0.058 0.000 1.012 135 I CA -0.502 60.751 61.300 -0.079 0.000 1.119 135 I CB 1.264 39.226 38.000 -0.064 0.000 1.261 135 I HN 0.573 nan 8.210 nan 0.000 0.448 136 N N 7.014 125.672 118.700 -0.069 0.000 2.414 136 N HA 0.332 5.079 4.740 0.012 0.000 0.256 136 N C -0.545 174.931 175.510 -0.057 0.000 1.029 136 N CA -0.676 52.338 53.050 -0.060 0.000 0.948 136 N CB 1.424 39.869 38.487 -0.069 0.000 1.102 136 N HN 0.384 nan 8.380 nan 0.000 0.496 137 I N 2.847 123.391 120.570 -0.044 0.000 2.329 137 I HA 0.139 4.316 4.170 0.012 0.000 0.295 137 I C 1.051 177.133 176.117 -0.059 0.000 1.109 137 I CA 0.094 61.372 61.300 -0.037 0.000 1.297 137 I CB -0.418 37.574 38.000 -0.014 0.000 1.433 137 I HN 0.586 nan 8.210 nan 0.000 0.509 138 A N 5.322 128.095 122.820 -0.079 0.000 3.909 138 A HA 0.743 5.070 4.320 0.012 0.000 0.180 138 A C 0.572 178.090 177.584 -0.109 0.000 1.812 138 A CA 0.342 52.309 52.037 -0.116 0.000 1.557 138 A CB 0.468 19.393 19.000 -0.126 0.000 1.216 138 A HN 0.644 nan 8.150 nan 0.000 0.386 139 S N -3.834 111.783 115.700 -0.137 0.000 2.707 139 S HA 0.219 4.696 4.470 0.012 0.000 0.270 139 S C 0.622 175.043 174.600 -0.297 0.000 1.031 139 S CA 0.337 58.434 58.200 -0.172 0.000 0.866 139 S CB 0.155 63.337 63.200 -0.031 0.000 1.114 139 S HN 1.853 nan 8.310 nan 0.000 0.465 140 V N 0.782 120.364 119.914 -0.554 0.000 2.453 140 V HA -0.078 4.049 4.120 0.012 0.000 0.252 140 V C 1.951 177.715 176.094 -0.550 0.000 1.068 140 V CA 2.162 64.015 62.300 -0.746 0.000 1.070 140 V CB -1.384 29.498 31.823 -1.567 0.000 0.664 140 V HN 0.893 nan 8.190 nan 0.000 0.461 141 H N 1.170 120.067 119.070 -0.290 0.000 2.563 141 H HA 0.179 4.741 4.556 0.011 0.000 0.272 141 H C 2.224 177.555 175.328 0.005 0.000 1.005 141 H CA 0.889 56.922 56.048 -0.026 0.000 1.171 141 H CB -0.231 29.637 29.762 0.176 0.000 1.351 141 H HN 0.613 nan 8.280 nan 0.000 0.602 142 G N -0.439 108.289 108.800 -0.120 0.000 2.712 142 G HA2 0.007 3.974 3.960 0.012 0.000 0.212 142 G HA3 0.007 3.974 3.960 0.012 0.000 0.212 142 G C 1.511 175.906 174.900 -0.842 0.000 1.142 142 G CA 0.045 44.931 45.100 -0.355 0.000 0.789 142 G HN 0.304 nan 8.290 nan 0.000 0.535 143 L N -0.560 120.355 121.223 -0.513 0.000 2.653 143 L HA 0.315 4.662 4.340 0.012 0.000 0.230 143 L C 0.383 177.232 176.870 -0.035 0.000 1.055 143 L CA 0.076 54.703 54.840 -0.355 0.000 0.880 143 L CB 0.990 42.928 42.059 -0.200 0.000 1.195 143 L HN 0.113 nan 8.230 nan 0.000 0.492 144 V N -3.800 116.191 119.914 0.128 0.000 3.130 144 V HA 0.918 5.045 4.120 0.012 0.000 0.310 144 V C -0.142 176.192 176.094 0.399 0.000 1.158 144 V CA -0.547 61.910 62.300 0.262 0.000 1.029 144 V CB 1.146 33.095 31.823 0.210 0.000 1.057 144 V HN -0.016 nan 8.190 nan 0.000 0.436 145 G N 0.330 109.323 108.800 0.321 0.000 2.511 145 G HA2 0.725 4.692 3.960 0.012 0.000 0.316 145 G HA3 0.725 4.692 3.960 0.012 0.000 0.316 145 G C -0.659 174.451 174.900 0.350 0.000 1.210 145 G CA -0.573 44.702 45.100 0.291 0.000 0.969 145 G HN 1.087 nan 8.290 nan 0.000 0.492 146 S N -1.473 114.374 115.700 0.245 0.000 2.579 146 S HA 0.611 5.087 4.470 0.012 0.000 0.272 146 S C 0.017 174.688 174.600 0.118 0.000 1.141 146 S CA -0.614 57.724 58.200 0.231 0.000 0.843 146 S CB 1.669 65.049 63.200 0.301 0.000 1.122 146 S HN 1.068 nan 8.310 nan 0.000 0.468 147 T N -0.485 114.136 114.554 0.112 0.000 2.926 147 T HA 0.499 4.856 4.350 0.012 0.000 0.307 147 T C 1.338 176.096 174.700 0.097 0.000 1.059 147 T CA 0.420 62.576 62.100 0.093 0.000 1.122 147 T CB 0.448 69.366 68.868 0.083 0.000 0.972 147 T HN 1.683 nan 8.240 nan 0.000 0.545 148 G N 1.843 110.714 108.800 0.119 0.000 2.179 148 G HA2 -0.262 3.705 3.960 0.012 0.000 0.260 148 G HA3 -0.262 3.705 3.960 0.012 0.000 0.260 148 G C 0.262 175.299 174.900 0.228 0.000 0.977 148 G CA 0.295 45.492 45.100 0.162 0.000 0.641 148 G HN 0.825 nan 8.290 nan 0.000 0.533 149 K N 0.146 120.639 120.400 0.156 0.000 3.045 149 K HA 0.646 4.973 4.320 0.012 0.000 0.211 149 K C 1.866 178.533 176.600 0.112 0.000 1.141 149 K CA 0.227 56.603 56.287 0.150 0.000 1.036 149 K CB 0.820 33.276 32.500 -0.073 0.000 0.851 149 K HN 0.320 nan 8.250 nan 0.000 0.462 150 A N 1.340 124.190 122.820 0.049 0.000 1.865 150 A HA -0.207 4.120 4.320 0.012 0.000 0.217 150 A C 2.315 179.856 177.584 -0.072 0.000 1.191 150 A CA 2.318 54.327 52.037 -0.046 0.000 0.623 150 A CB -0.419 18.493 19.000 -0.147 0.000 0.826 150 A HN 0.445 nan 8.150 nan 0.000 0.444 151 A N -2.159 120.477 122.820 -0.307 0.000 1.897 151 A HA -0.028 4.299 4.320 0.012 0.000 0.215 151 A C 2.160 179.614 177.584 -0.216 0.000 1.181 151 A CA 1.522 53.274 52.037 -0.474 0.000 0.620 151 A CB -0.770 17.960 19.000 -0.450 0.000 0.821 151 A HN 0.671 nan 8.150 nan 0.000 0.443 152 Y N 0.526 120.776 120.300 -0.084 0.000 2.181 152 Y HA -0.186 4.370 4.550 0.010 0.000 0.288 152 Y C 2.392 178.259 175.900 -0.054 0.000 1.146 152 Y CA 2.032 60.101 58.100 -0.051 0.000 1.164 152 Y CB -0.127 38.332 38.460 -0.002 0.000 0.982 152 Y HN 0.084 nan 8.280 nan 0.000 0.515 153 V N 0.039 120.040 119.914 0.145 0.000 2.358 153 V HA -0.310 3.817 4.120 0.012 0.000 0.246 153 V C 2.608 178.726 176.094 0.041 0.000 1.047 153 V CA 1.637 64.017 62.300 0.135 0.000 1.035 153 V CB -1.523 30.358 31.823 0.096 0.000 0.658 153 V HN 0.544 nan 8.190 nan 0.000 0.452 154 A N 0.230 123.006 122.820 -0.074 0.000 1.865 154 A HA -0.175 4.152 4.320 0.012 0.000 0.217 154 A C 2.444 179.953 177.584 -0.124 0.000 1.191 154 A CA 2.376 54.349 52.037 -0.107 0.000 0.623 154 A CB -0.918 18.021 19.000 -0.101 0.000 0.826 154 A HN 0.572 nan 8.150 nan 0.000 0.444 155 A N -0.534 122.148 122.820 -0.230 0.000 1.877 155 A HA -0.140 4.187 4.320 0.012 0.000 0.216 155 A C 2.099 179.573 177.584 -0.184 0.000 1.186 155 A CA 1.788 53.683 52.037 -0.237 0.000 0.620 155 A CB -0.355 18.461 19.000 -0.308 0.000 0.822 155 A HN 0.382 nan 8.150 nan 0.000 0.443 156 K N -0.751 119.523 120.400 -0.211 0.000 2.097 156 K HA -0.126 4.201 4.320 0.012 0.000 0.205 156 K C 1.829 178.390 176.600 -0.064 0.000 1.050 156 K CA 1.633 57.814 56.287 -0.178 0.000 0.938 156 K CB -0.567 31.793 32.500 -0.233 0.000 0.718 156 K HN 0.672 nan 8.250 nan 0.000 0.442 157 H N 0.123 119.132 119.070 -0.101 0.000 2.353 157 H HA -0.053 4.510 4.556 0.011 0.000 0.300 157 H C 2.164 177.447 175.328 -0.076 0.000 1.090 157 H CA 1.692 57.700 56.048 -0.066 0.000 1.327 157 H CB -0.642 29.098 29.762 -0.036 0.000 1.383 157 H HN 0.359 nan 8.280 nan 0.000 0.508 158 G N 0.144 108.970 108.800 0.042 0.000 2.553 158 G HA2 -0.300 3.667 3.960 0.012 0.000 0.218 158 G HA3 -0.300 3.667 3.960 0.012 0.000 0.218 158 G C 1.885 176.752 174.900 -0.054 0.000 1.195 158 G CA 1.707 46.790 45.100 -0.029 0.000 0.779 158 G HN 0.335 nan 8.290 nan 0.000 0.577 159 V N 0.386 120.254 119.914 -0.077 0.000 2.332 159 V HA -0.198 3.929 4.120 0.012 0.000 0.248 159 V C 3.062 179.107 176.094 -0.082 0.000 1.055 159 V CA 1.643 63.894 62.300 -0.083 0.000 1.038 159 V CB -0.496 31.265 31.823 -0.103 0.000 0.651 159 V HN 0.262 nan 8.190 nan 0.000 0.450 160 V N 0.786 120.644 119.914 -0.093 0.000 2.343 160 V HA -0.170 3.957 4.120 0.012 0.000 0.247 160 V C 2.578 178.629 176.094 -0.071 0.000 1.051 160 V CA 2.184 64.425 62.300 -0.098 0.000 1.036 160 V CB -1.270 30.467 31.823 -0.142 0.000 0.654 160 V HN 0.617 nan 8.190 nan 0.000 0.451 161 G N -0.380 108.389 108.800 -0.052 0.000 2.394 161 G HA2 -0.211 3.756 3.960 0.012 0.000 0.215 161 G HA3 -0.211 3.756 3.960 0.012 0.000 0.215 161 G C 1.558 176.427 174.900 -0.051 0.000 1.165 161 G CA 0.883 45.958 45.100 -0.041 0.000 0.784 161 G HN 0.417 nan 8.290 nan 0.000 0.535 162 L N 1.340 122.528 121.223 -0.057 0.000 2.043 162 L HA -0.095 4.251 4.340 0.012 0.000 0.212 162 L C 2.874 179.712 176.870 -0.053 0.000 1.075 162 L CA 2.617 57.423 54.840 -0.057 0.000 0.752 162 L CB -1.067 40.961 42.059 -0.052 0.000 0.891 162 L HN 0.200 nan 8.230 nan 0.000 0.432 163 T N -0.515 114.001 114.554 -0.063 0.000 2.759 163 T HA -0.228 4.129 4.350 0.012 0.000 0.269 163 T C 1.875 176.530 174.700 -0.074 0.000 1.042 163 T CA 1.862 63.916 62.100 -0.075 0.000 1.140 163 T CB -0.175 68.639 68.868 -0.090 0.000 0.864 163 T HN 0.394 nan 8.240 nan 0.000 0.455 164 K N 0.407 120.769 120.400 -0.064 0.000 2.057 164 K HA -0.012 4.315 4.320 0.012 0.000 0.206 164 K C 2.364 178.933 176.600 -0.051 0.000 1.050 164 K CA 0.873 57.127 56.287 -0.055 0.000 0.935 164 K CB -0.396 32.078 32.500 -0.043 0.000 0.715 164 K HN 0.135 nan 8.250 nan 0.000 0.439 165 V N 1.104 120.989 119.914 -0.048 0.000 2.295 165 V HA -0.234 3.893 4.120 0.012 0.000 0.246 165 V C 2.264 178.331 176.094 -0.044 0.000 1.049 165 V CA 1.625 63.899 62.300 -0.044 0.000 1.024 165 V CB -0.354 31.442 31.823 -0.045 0.000 0.648 165 V HN 0.087 nan 8.190 nan 0.000 0.447 166 V N 0.789 120.674 119.914 -0.048 0.000 2.323 166 V HA -0.103 4.024 4.120 0.012 0.000 0.244 166 V C 2.694 178.748 176.094 -0.066 0.000 1.041 166 V CA 1.941 64.211 62.300 -0.050 0.000 1.025 166 V CB -1.523 30.271 31.823 -0.049 0.000 0.656 166 V HN 0.592 nan 8.190 nan 0.000 0.451 167 G N 0.244 108.998 108.800 -0.077 0.000 2.505 167 G HA2 -0.266 3.701 3.960 0.012 0.000 0.220 167 G HA3 -0.266 3.701 3.960 0.012 0.000 0.220 167 G C 1.602 176.460 174.900 -0.071 0.000 1.145 167 G CA 1.326 46.374 45.100 -0.086 0.000 0.761 167 G HN 0.468 nan 8.290 nan 0.000 0.571 168 L N -0.179 121.011 121.223 -0.056 0.000 2.027 168 L HA -0.010 4.337 4.340 0.012 0.000 0.206 168 L C 2.900 179.745 176.870 -0.043 0.000 1.074 168 L CA 1.266 56.080 54.840 -0.044 0.000 0.745 168 L CB -0.400 41.637 42.059 -0.037 0.000 0.898 168 L HN 0.265 nan 8.230 nan 0.000 0.433 169 E N -0.492 119.683 120.200 -0.043 0.000 2.150 169 E HA -0.158 4.199 4.350 0.012 0.000 0.193 169 E C 1.762 178.334 176.600 -0.046 0.000 0.985 169 E CA 1.647 58.024 56.400 -0.039 0.000 0.814 169 E CB -0.012 29.668 29.700 -0.033 0.000 0.752 169 E HN 0.555 nan 8.360 nan 0.000 0.466 170 T N -1.963 112.555 114.554 -0.060 0.000 3.144 170 T HA 0.348 4.705 4.350 0.012 0.000 0.249 170 T C 1.743 176.399 174.700 -0.074 0.000 1.089 170 T CA 0.329 62.386 62.100 -0.072 0.000 0.989 170 T CB 0.471 69.281 68.868 -0.097 0.000 0.992 170 T HN 0.091 nan 8.240 nan 0.000 0.540 171 A N 2.588 125.371 122.820 -0.062 0.000 1.940 171 A HA -0.070 4.257 4.320 0.012 0.000 0.219 171 A C 2.529 180.083 177.584 -0.050 0.000 1.176 171 A CA 1.939 53.942 52.037 -0.057 0.000 0.631 171 A CB -1.235 17.738 19.000 -0.044 0.000 0.814 171 A HN 0.673 nan 8.150 nan 0.000 0.446 172 T N -2.143 112.386 114.554 -0.042 0.000 3.144 172 T HA 0.283 4.640 4.350 0.012 0.000 0.249 172 T C 0.786 175.464 174.700 -0.036 0.000 1.089 172 T CA 0.621 62.701 62.100 -0.034 0.000 0.989 172 T CB -0.590 68.264 68.868 -0.024 0.000 0.992 172 T HN 0.591 nan 8.240 nan 0.000 0.540 173 S N 0.896 116.565 115.700 -0.051 0.000 2.718 173 S HA 0.469 4.946 4.470 0.012 0.000 0.292 173 S C 0.421 174.975 174.600 -0.077 0.000 1.125 173 S CA -0.928 57.239 58.200 -0.054 0.000 1.013 173 S CB 0.785 63.949 63.200 -0.060 0.000 1.192 173 S HN 0.129 nan 8.310 nan 0.000 0.535 174 N N 0.087 118.735 118.700 -0.087 0.000 2.279 174 N HA 0.275 5.022 4.740 0.012 0.000 0.226 174 N C -0.969 174.357 175.510 -0.307 0.000 1.126 174 N CA 0.015 52.978 53.050 -0.146 0.000 0.846 174 N CB 0.344 38.803 38.487 -0.046 0.000 1.050 174 N HN 0.355 nan 8.380 nan 0.000 0.502 175 V N 0.950 120.719 119.914 -0.243 0.000 2.398 175 V HA 0.407 4.534 4.120 0.012 0.000 0.286 175 V C 0.564 176.505 176.094 -0.255 0.000 1.026 175 V CA -0.673 61.451 62.300 -0.294 0.000 0.868 175 V CB 1.441 33.147 31.823 -0.196 0.000 0.982 175 V HN 0.219 nan 8.190 nan 0.000 0.443 176 T N 1.187 115.556 114.554 -0.307 0.000 2.912 176 T HA 0.609 4.966 4.350 0.012 0.000 0.288 176 T C -0.665 173.904 174.700 -0.218 0.000 1.030 176 T CA -0.737 61.219 62.100 -0.239 0.000 1.020 176 T CB 1.696 70.416 68.868 -0.248 0.000 1.056 176 T HN 0.740 nan 8.240 nan 0.000 0.480 177 C N 3.666 122.857 119.300 -0.181 0.000 2.397 177 C HA 0.769 5.236 4.460 0.012 0.000 0.325 177 C C -1.037 173.847 174.990 -0.177 0.000 1.201 177 C CA -0.448 58.473 59.018 -0.161 0.000 1.377 177 C CB -0.369 27.298 27.740 -0.122 0.000 2.038 177 C HN 0.975 nan 8.230 nan 0.000 0.457 178 N N 2.797 121.381 118.700 -0.193 0.000 2.455 178 N HA 0.773 5.519 4.740 0.012 0.000 0.278 178 N C -1.103 174.299 175.510 -0.180 0.000 1.291 178 N CA -0.405 52.507 53.050 -0.229 0.000 0.780 178 N CB 2.210 40.477 38.487 -0.368 0.000 1.520 178 N HN 0.843 nan 8.380 nan 0.000 0.486 179 A N 0.628 123.342 122.820 -0.178 0.000 2.355 179 A HA 0.787 5.114 4.320 0.012 0.000 0.324 179 A C -0.628 176.900 177.584 -0.092 0.000 1.117 179 A CA -0.550 51.415 52.037 -0.120 0.000 0.785 179 A CB 0.751 19.690 19.000 -0.102 0.000 1.254 179 A HN 0.595 nan 8.150 nan 0.000 0.453 180 I N 0.541 121.082 120.570 -0.047 0.000 2.474 180 I HA 0.331 4.508 4.170 0.012 0.000 0.294 180 I C -0.915 175.190 176.117 -0.021 0.000 1.005 180 I CA -0.382 60.924 61.300 0.010 0.000 1.113 180 I CB 2.043 40.061 38.000 0.030 0.000 1.289 180 I HN 0.565 nan 8.210 nan 0.000 0.436 181 C N 6.987 126.273 119.300 -0.024 0.000 2.492 181 C HA 0.388 4.855 4.460 0.012 0.000 0.284 181 C C -2.407 172.507 174.990 -0.128 0.000 1.082 181 C CA -1.466 57.491 59.018 -0.102 0.000 1.555 181 C CB -0.038 27.623 27.740 -0.132 0.000 1.798 181 C HN 0.396 nan 8.230 nan 0.000 0.413 182 P HA 0.334 nan 4.420 nan 0.000 0.277 182 P C 0.460 177.602 177.300 -0.264 0.000 1.240 182 P CA 0.507 63.548 63.100 -0.098 0.000 0.798 182 P CB 0.883 32.575 31.700 -0.013 0.000 0.979 183 G N 0.334 109.006 108.800 -0.212 0.000 2.666 183 G HA2 0.179 4.146 3.960 0.012 0.000 0.207 183 G HA3 0.179 4.146 3.960 0.012 0.000 0.207 183 G C -1.051 173.800 174.900 -0.082 0.000 1.481 183 G CA -0.810 44.090 45.100 -0.333 0.000 1.071 183 G HN 0.409 nan 8.290 nan 0.000 0.572 184 W N -0.385 121.101 121.300 0.309 0.000 2.251 184 W HA 0.435 5.107 4.660 0.020 0.000 0.327 184 W C -0.235 176.507 176.519 0.372 0.000 1.361 184 W CA -0.490 57.061 57.345 0.343 0.000 1.234 184 W CB 0.824 30.492 29.460 0.346 0.000 1.212 184 W HN 0.023 nan 8.180 nan 0.000 0.557 185 V N 5.782 126.061 119.914 0.608 0.000 2.495 185 V HA 0.158 4.285 4.120 0.012 0.000 0.298 185 V C -0.228 175.986 176.094 0.200 0.000 1.031 185 V CA -1.235 61.286 62.300 0.369 0.000 0.871 185 V CB 1.494 33.441 31.823 0.205 0.000 0.988 185 V HN 0.265 nan 8.190 nan 0.000 0.432 186 L N 6.154 127.339 121.223 -0.064 0.000 2.617 186 L HA 0.352 4.699 4.340 0.012 0.000 0.282 186 L C 0.570 177.328 176.870 -0.187 0.000 1.174 186 L CA 0.878 55.445 54.840 -0.454 0.000 1.016 186 L CB -0.118 41.584 42.059 -0.595 0.000 1.337 186 L HN 0.940 nan 8.230 nan 0.000 0.460 187 T N 3.411 117.893 114.554 -0.120 0.000 2.841 187 T HA 0.746 5.103 4.350 0.012 0.000 0.283 187 T C -1.598 173.067 174.700 -0.058 0.000 1.000 187 T CA -1.443 60.629 62.100 -0.047 0.000 0.977 187 T CB 0.915 69.798 68.868 0.026 0.000 0.979 187 T HN 0.500 nan 8.240 nan 0.000 0.446 205 L N -0.024 121.206 121.223 0.012 0.000 2.513 205 L HA 0.307 4.654 4.340 0.012 0.000 0.222 205 L C 1.900 178.792 176.870 0.036 0.000 1.096 205 L CA 1.694 56.549 54.840 0.026 0.000 0.857 205 L CB -0.193 41.876 42.059 0.015 0.000 1.026 205 L HN 0.045 nan 8.230 nan 0.000 0.469 206 Q N 0.004 119.815 119.800 0.018 0.000 2.187 206 Q HA 0.051 4.398 4.340 0.012 0.000 0.199 206 Q C 2.073 178.110 176.000 0.061 0.000 0.957 206 Q CA 1.246 57.064 55.803 0.024 0.000 0.857 206 Q CB 0.189 28.923 28.738 -0.007 0.000 0.929 206 Q HN 0.652 nan 8.270 nan 0.000 0.453 207 A N 0.689 123.526 122.820 0.028 0.000 1.873 207 A HA -0.198 4.129 4.320 0.012 0.000 0.215 207 A C 2.011 179.587 177.584 -0.012 0.000 1.186 207 A CA 1.512 53.552 52.037 0.004 0.000 0.616 207 A CB -0.600 18.395 19.000 -0.007 0.000 0.823 207 A HN 0.420 nan 8.150 nan 0.000 0.442 208 Q N -0.834 118.976 119.800 0.017 0.000 2.124 208 Q HA -0.290 4.057 4.340 0.012 0.000 0.202 208 Q C 1.944 177.924 176.000 -0.034 0.000 0.977 208 Q CA 2.222 58.038 55.803 0.022 0.000 0.850 208 Q CB -0.309 28.497 28.738 0.114 0.000 0.901 208 Q HN 0.918 nan 8.270 nan 0.000 0.429 209 H N 0.164 119.189 119.070 -0.075 0.000 2.357 209 H HA -0.094 4.470 4.556 0.013 0.000 0.301 209 H C 1.453 176.716 175.328 -0.108 0.000 1.082 209 H CA 1.954 57.947 56.048 -0.093 0.000 1.342 209 H CB 0.091 29.817 29.762 -0.060 0.000 1.389 209 H HN 0.283 nan 8.280 nan 0.000 0.511 210 D N 0.267 120.631 120.400 -0.062 0.000 2.117 210 D HA -0.139 4.508 4.640 0.012 0.000 0.198 210 D C 2.308 178.495 176.300 -0.188 0.000 0.982 210 D CA 0.958 54.888 54.000 -0.117 0.000 0.828 210 D CB -0.425 40.368 40.800 -0.012 0.000 0.967 210 D HN 0.346 nan 8.370 nan 0.000 0.464 211 L N 0.533 121.629 121.223 -0.213 0.000 1.956 211 L HA -0.225 4.122 4.340 0.012 0.000 0.216 211 L C 2.127 178.768 176.870 -0.381 0.000 1.073 211 L CA 1.549 56.189 54.840 -0.334 0.000 0.762 211 L CB -0.645 41.128 42.059 -0.477 0.000 0.889 211 L HN -0.006 nan 8.230 nan 0.000 0.433 212 L N -0.104 120.856 121.223 -0.439 0.000 2.012 212 L HA -0.173 4.174 4.340 0.012 0.000 0.210 212 L C 2.726 179.436 176.870 -0.266 0.000 1.073 212 L CA 2.154 56.796 54.840 -0.331 0.000 0.748 212 L CB -1.954 39.851 42.059 -0.422 0.000 0.891 212 L HN 0.477 nan 8.230 nan 0.000 0.431 213 A N -1.305 121.280 122.820 -0.391 0.000 2.015 213 A HA -0.202 4.125 4.320 0.012 0.000 0.219 213 A C 2.226 179.660 177.584 -0.250 0.000 1.163 213 A CA 1.328 53.137 52.037 -0.379 0.000 0.646 213 A CB -0.451 18.168 19.000 -0.634 0.000 0.806 213 A HN 0.485 nan 8.150 nan 0.000 0.448 214 E N -0.681 119.391 120.200 -0.213 0.000 2.085 214 E HA -0.176 4.181 4.350 0.012 0.000 0.194 214 E C 1.366 177.803 176.600 -0.272 0.000 0.994 214 E CA 1.371 57.666 56.400 -0.175 0.000 0.801 214 E CB 0.081 29.717 29.700 -0.107 0.000 0.743 214 E HN 0.389 nan 8.360 nan 0.000 0.453 215 K N -1.046 119.116 120.400 -0.396 0.000 2.538 215 K HA 0.113 4.440 4.320 0.012 0.000 0.215 215 K C 0.051 176.173 176.600 -0.798 0.000 1.345 215 K CA 0.070 55.844 56.287 -0.854 0.000 0.985 215 K CB 1.178 32.702 32.500 -1.627 0.000 1.116 215 K HN -0.044 nan 8.250 nan 0.000 0.582 216 Q N 1.822 121.411 119.800 -0.351 0.000 2.700 216 Q HA 0.214 4.561 4.340 0.012 0.000 0.249 216 Q C -2.268 173.687 176.000 -0.074 0.000 1.033 216 Q CA -1.898 53.860 55.803 -0.075 0.000 0.804 216 Q CB 1.419 30.253 28.738 0.160 0.000 1.164 216 Q HN -0.185 nan 8.270 nan 0.000 0.500 217 P HA -0.209 nan 4.420 nan 0.000 0.220 217 P C 1.020 178.299 177.300 -0.036 0.000 1.144 217 P CA 1.403 64.469 63.100 -0.057 0.000 0.800 217 P CB 0.205 31.884 31.700 -0.035 0.000 0.772 218 S N -0.326 115.366 115.700 -0.014 0.000 2.474 218 S HA -0.111 4.366 4.470 0.012 0.000 0.235 218 S C 1.192 175.775 174.600 -0.027 0.000 0.997 218 S CA 0.365 58.561 58.200 -0.007 0.000 0.949 218 S CB -1.505 61.705 63.200 0.018 0.000 0.766 218 S HN 0.132 nan 8.310 nan 0.000 0.517 219 L N -0.049 121.134 121.223 -0.067 0.000 3.851 219 L HA -0.236 4.111 4.340 0.012 0.000 0.438 219 L C 0.252 177.040 176.870 -0.137 0.000 1.171 219 L CA 0.301 55.069 54.840 -0.121 0.000 0.895 219 L CB -2.674 39.348 42.059 -0.061 0.000 1.800 219 L HN 0.626 nan 8.230 nan 0.000 0.960 220 A N -0.688 122.057 122.820 -0.125 0.000 2.486 220 A HA 0.806 5.133 4.320 0.012 0.000 0.300 220 A C -0.420 177.125 177.584 -0.064 0.000 1.048 220 A CA -0.542 51.450 52.037 -0.075 0.000 0.696 220 A CB 0.880 19.910 19.000 0.051 0.000 1.278 220 A HN 0.075 nan 8.150 nan 0.000 0.405 221 F N 0.963 120.994 119.950 0.135 0.000 2.444 221 F HA 0.383 4.916 4.527 0.011 0.000 0.331 221 F C 0.928 176.840 175.800 0.186 0.000 1.167 221 F CA -0.007 58.099 58.000 0.177 0.000 1.262 221 F CB 0.866 39.945 39.000 0.133 0.000 1.196 221 F HN 0.304 nan 8.300 nan 0.000 0.583 222 V N 1.001 121.169 119.914 0.424 0.000 2.686 222 V HA 0.222 4.349 4.120 0.012 0.000 0.295 222 V C 0.297 176.499 176.094 0.180 0.000 1.055 222 V CA -0.623 61.886 62.300 0.349 0.000 1.050 222 V CB 1.088 33.082 31.823 0.286 0.000 0.984 222 V HN 0.872 nan 8.190 nan 0.000 0.482 223 T N 2.200 116.677 114.554 -0.129 0.000 2.902 223 T HA 0.399 4.756 4.350 0.012 0.000 0.283 223 T C -1.941 172.675 174.700 -0.139 0.000 1.009 223 T CA -2.084 59.854 62.100 -0.271 0.000 1.051 223 T CB 1.848 70.366 68.868 -0.583 0.000 0.999 223 T HN 0.390 nan 8.240 nan 0.000 0.474 224 P HA -0.123 nan 4.420 nan 0.000 0.216 224 P C 1.181 178.479 177.300 -0.004 0.000 1.153 224 P CA 1.138 64.232 63.100 -0.010 0.000 0.858 224 P CB 0.071 31.766 31.700 -0.008 0.000 0.789 225 E N -1.234 118.941 120.200 -0.042 0.000 2.070 225 E HA -0.241 4.116 4.350 0.012 0.000 0.197 225 E C 1.954 178.603 176.600 0.082 0.000 1.004 225 E CA 1.556 57.956 56.400 -0.000 0.000 0.805 225 E CB -1.316 28.369 29.700 -0.026 0.000 0.744 225 E HN 0.545 nan 8.360 nan 0.000 0.451 226 H N -0.148 118.956 119.070 0.057 0.000 2.352 226 H HA -0.049 4.514 4.556 0.011 0.000 0.299 226 H C 2.052 177.416 175.328 0.061 0.000 1.097 226 H CA 0.992 57.074 56.048 0.057 0.000 1.311 226 H CB -0.107 29.691 29.762 0.060 0.000 1.377 226 H HN 0.066 nan 8.280 nan 0.000 0.504 227 L N -0.156 121.172 121.223 0.174 0.000 2.156 227 L HA -0.043 4.304 4.340 0.012 0.000 0.208 227 L C 2.858 179.790 176.870 0.104 0.000 1.095 227 L CA 0.795 55.711 54.840 0.127 0.000 0.770 227 L CB -0.464 41.650 42.059 0.092 0.000 0.914 227 L HN 0.347 nan 8.230 nan 0.000 0.439 228 G N -0.253 108.599 108.800 0.087 0.000 2.418 228 G HA2 -0.206 3.761 3.960 0.012 0.000 0.217 228 G HA3 -0.206 3.761 3.960 0.012 0.000 0.217 228 G C 1.433 176.387 174.900 0.090 0.000 1.158 228 G CA 0.320 45.463 45.100 0.071 0.000 0.771 228 G HN 0.282 nan 8.290 nan 0.000 0.545 229 E N 0.290 120.555 120.200 0.109 0.000 2.118 229 E HA -0.097 4.260 4.350 0.012 0.000 0.195 229 E C 2.441 179.137 176.600 0.161 0.000 0.992 229 E CA 0.446 56.920 56.400 0.124 0.000 0.804 229 E CB -0.345 29.429 29.700 0.122 0.000 0.741 229 E HN 0.422 nan 8.360 nan 0.000 0.458 230 L N 0.747 122.067 121.223 0.163 0.000 2.109 230 L HA -0.123 4.224 4.340 0.012 0.000 0.207 230 L C 2.389 179.389 176.870 0.218 0.000 1.086 230 L CA 0.672 55.641 54.840 0.216 0.000 0.760 230 L CB -0.093 42.082 42.059 0.193 0.000 0.910 230 L HN -0.015 nan 8.230 nan 0.000 0.437 231 V N 0.242 120.239 119.914 0.138 0.000 2.287 231 V HA -0.337 3.790 4.120 0.012 0.000 0.248 231 V C 2.482 178.634 176.094 0.097 0.000 1.053 231 V CA 1.896 64.250 62.300 0.090 0.000 1.027 231 V CB -0.608 31.248 31.823 0.055 0.000 0.646 231 V HN 0.431 nan 8.190 nan 0.000 0.447 232 L N -0.242 121.046 121.223 0.108 0.000 2.081 232 L HA -0.215 4.132 4.340 0.012 0.000 0.212 232 L C 2.147 179.092 176.870 0.126 0.000 1.080 232 L CA 2.151 57.052 54.840 0.101 0.000 0.754 232 L CB -0.778 41.336 42.059 0.091 0.000 0.893 232 L HN 0.377 nan 8.230 nan 0.000 0.433 233 F N -0.652 119.338 119.950 0.066 0.000 2.146 233 F HA -0.148 4.385 4.527 0.010 0.000 0.298 233 F C 1.984 177.824 175.800 0.067 0.000 1.096 233 F CA 1.543 59.593 58.000 0.083 0.000 1.275 233 F CB -0.198 38.877 39.000 0.124 0.000 1.008 233 F HN 0.029 nan 8.300 nan 0.000 0.480 234 L N -0.606 120.677 121.223 0.100 0.000 2.201 234 L HA -0.231 4.116 4.340 0.012 0.000 0.212 234 L C 2.145 178.935 176.870 -0.133 0.000 1.105 234 L CA 0.713 55.508 54.840 -0.075 0.000 0.775 234 L CB -0.759 41.272 42.059 -0.046 0.000 0.913 234 L HN 0.281 nan 8.230 nan 0.000 0.440 235 C N -0.819 118.455 119.300 -0.044 0.000 2.562 235 C HA 0.052 4.519 4.460 0.012 0.000 0.266 235 C C 1.909 176.953 174.990 0.089 0.000 1.382 235 C CA -0.196 58.852 59.018 0.049 0.000 1.742 235 C CB -1.221 26.601 27.740 0.137 0.000 1.812 235 C HN 0.560 nan 8.230 nan 0.000 0.559 236 S N 0.739 116.393 115.700 -0.076 0.000 2.661 236 S HA 0.209 4.686 4.470 0.012 0.000 0.265 236 S C 0.960 175.502 174.600 -0.097 0.000 1.225 236 S CA -0.100 58.047 58.200 -0.089 0.000 0.986 236 S CB 0.643 63.726 63.200 -0.194 0.000 1.008 236 S HN 0.307 nan 8.310 nan 0.000 0.565 237 E N 0.609 120.774 120.200 -0.059 0.000 2.150 237 E HA -0.058 4.299 4.350 0.012 0.000 0.193 237 E C 2.201 178.742 176.600 -0.098 0.000 0.985 237 E CA 1.335 57.718 56.400 -0.029 0.000 0.814 237 E CB -0.844 28.854 29.700 -0.003 0.000 0.752 237 E HN 0.780 nan 8.360 nan 0.000 0.466 238 A N 0.648 123.350 122.820 -0.197 0.000 2.067 238 A HA -0.014 4.313 4.320 0.012 0.000 0.219 238 A C 2.268 179.660 177.584 -0.320 0.000 1.158 238 A CA 1.335 53.244 52.037 -0.213 0.000 0.661 238 A CB -0.589 18.294 19.000 -0.194 0.000 0.801 238 A HN 0.275 nan 8.150 nan 0.000 0.452 239 G N 0.026 108.543 108.800 -0.472 0.000 2.776 239 G HA2 0.014 3.981 3.960 0.012 0.000 0.209 239 G HA3 0.014 3.981 3.960 0.012 0.000 0.209 239 G C 1.565 176.361 174.900 -0.173 0.000 1.145 239 G CA 1.053 45.967 45.100 -0.311 0.000 0.791 239 G HN 0.727 nan 8.290 nan 0.000 0.530 240 S N -0.173 115.454 115.700 -0.120 0.000 2.447 240 S HA -0.042 4.435 4.470 0.012 0.000 0.233 240 S C 1.671 176.222 174.600 -0.082 0.000 1.006 240 S CA 0.760 58.902 58.200 -0.097 0.000 0.957 240 S CB 0.053 63.224 63.200 -0.048 0.000 0.773 240 S HN 0.328 nan 8.310 nan 0.000 0.507 241 Q N 0.739 120.512 119.800 -0.046 0.000 2.159 241 Q HA 0.369 4.716 4.340 0.012 0.000 0.217 241 Q C -0.614 175.379 176.000 -0.012 0.000 0.818 241 Q CA -0.031 55.758 55.803 -0.023 0.000 1.008 241 Q CB 1.026 29.769 28.738 0.008 0.000 1.148 241 Q HN 0.417 nan 8.270 nan 0.000 0.491 242 V N 2.450 122.334 119.914 -0.050 0.000 2.389 242 V HA 0.337 4.464 4.120 0.012 0.000 0.264 242 V C 0.123 176.112 176.094 -0.175 0.000 1.049 242 V CA -0.093 62.143 62.300 -0.107 0.000 0.932 242 V CB 0.302 31.974 31.823 -0.253 0.000 1.011 242 V HN 0.144 nan 8.190 nan 0.000 0.475 243 R N 3.150 123.569 120.500 -0.136 0.000 2.522 243 R HA 0.565 4.912 4.340 0.012 0.000 0.283 243 R C 0.732 176.964 176.300 -0.114 0.000 1.074 243 R CA -0.431 55.589 56.100 -0.134 0.000 0.925 243 R CB 1.905 32.146 30.300 -0.099 0.000 1.205 243 R HN 0.882 nan 8.270 nan 0.000 0.436 244 G N 1.220 109.942 108.800 -0.130 0.000 2.283 244 G HA2 -0.296 3.671 3.960 0.012 0.000 0.280 244 G HA3 -0.296 3.671 3.960 0.012 0.000 0.280 244 G C 0.085 174.924 174.900 -0.102 0.000 1.029 244 G CA 0.564 45.601 45.100 -0.106 0.000 0.840 244 G HN 0.801 nan 8.290 nan 0.000 0.505 245 A N -0.722 121.999 122.820 -0.167 0.000 2.282 245 A HA 0.986 5.313 4.320 0.012 0.000 0.319 245 A C 0.484 177.967 177.584 -0.168 0.000 1.121 245 A CA 0.346 52.295 52.037 -0.147 0.000 0.836 245 A CB 1.546 20.367 19.000 -0.298 0.000 1.146 245 A HN 2.069 nan 8.150 nan 0.000 0.494 246 A N 0.982 123.794 122.820 -0.013 0.000 2.545 246 A HA 0.550 4.877 4.320 0.012 0.000 0.300 246 A C -1.592 176.121 177.584 0.216 0.000 1.252 246 A CA -0.244 51.799 52.037 0.011 0.000 0.753 246 A CB 0.146 19.127 19.000 -0.032 0.000 1.144 246 A HN 0.656 nan 8.150 nan 0.000 0.457 247 W N 3.471 124.736 121.300 -0.058 0.000 2.391 247 W HA 0.386 5.041 4.660 -0.008 0.000 0.311 247 W C -0.051 176.427 176.519 -0.068 0.000 1.087 247 W CA -1.294 56.020 57.345 -0.052 0.000 1.209 247 W CB 1.189 30.630 29.460 -0.032 0.000 1.273 247 W HN 0.743 nan 8.180 nan 0.000 0.482 248 N N 1.981 120.744 118.700 0.104 0.000 2.479 248 N HA 0.394 5.141 4.740 0.012 0.000 0.285 248 N C -1.264 174.244 175.510 -0.002 0.000 1.075 248 N CA -0.425 52.626 53.050 0.002 0.000 0.967 248 N CB 1.881 40.335 38.487 -0.055 0.000 1.137 248 N HN 0.088 nan 8.380 nan 0.000 0.472 249 V N 2.079 121.993 119.914 0.000 0.000 2.305 249 V HA 0.226 4.353 4.120 0.012 0.000 0.275 249 V C -0.561 175.548 176.094 0.026 0.000 1.020 249 V CA -0.584 61.728 62.300 0.019 0.000 0.811 249 V CB 0.619 32.477 31.823 0.059 0.000 1.031 249 V HN 0.928 nan 8.190 nan 0.000 0.439 250 D N 2.290 122.712 120.400 0.037 0.000 2.704 250 D HA 0.130 4.777 4.640 0.012 0.000 0.291 250 D C 1.199 177.593 176.300 0.156 0.000 1.610 250 D CA 0.250 54.293 54.000 0.071 0.000 0.807 250 D CB 0.100 40.894 40.800 -0.010 0.000 1.233 250 D HN 0.694 nan 8.370 nan 0.000 0.445 251 G N 0.487 109.352 108.800 0.109 0.000 2.402 251 G HA2 0.001 3.968 3.960 0.012 0.000 0.300 251 G HA3 0.001 3.968 3.960 0.012 0.000 0.300 251 G C 1.264 176.212 174.900 0.079 0.000 0.987 251 G CA 1.026 46.179 45.100 0.088 0.000 0.881 251 G HN 1.563 nan 8.290 nan 0.000 0.512 252 G N -2.531 106.320 108.800 0.086 0.000 2.184 252 G HA2 -0.283 3.684 3.960 0.012 0.000 0.206 252 G HA3 -0.283 3.684 3.960 0.012 0.000 0.206 252 G C 1.175 176.155 174.900 0.134 0.000 0.995 252 G CA 0.791 45.934 45.100 0.072 0.000 0.651 252 G HN 0.985 nan 8.290 nan 0.000 0.511 253 W N 1.280 122.550 121.300 -0.050 0.000 2.333 253 W HA 0.026 4.692 4.660 0.009 0.000 0.316 253 W C 1.986 178.469 176.519 -0.060 0.000 1.215 253 W CA 2.024 59.331 57.345 -0.064 0.000 1.278 253 W CB -0.665 28.726 29.460 -0.114 0.000 1.154 253 W HN 0.289 nan 8.180 nan 0.000 0.486 254 L N 0.745 122.127 121.223 0.265 0.000 2.492 254 L HA -0.005 4.342 4.340 0.012 0.000 0.223 254 L C 2.596 179.519 176.870 0.087 0.000 1.132 254 L CA 0.661 55.590 54.840 0.149 0.000 0.850 254 L CB -1.107 40.969 42.059 0.027 0.000 0.966 254 L HN -0.099 nan 8.230 nan 0.000 0.454 255 A N 0.238 123.099 122.820 0.070 0.000 2.067 255 A HA -0.121 4.205 4.320 0.012 0.000 0.219 255 A C 1.217 178.819 177.584 0.031 0.000 1.158 255 A CA 0.818 52.876 52.037 0.034 0.000 0.661 255 A CB -0.279 18.731 19.000 0.018 0.000 0.801 255 A HN 0.584 nan 8.150 nan 0.000 0.452 256 Q N 0.000 119.824 119.800 0.041 0.000 2.315 256 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 256 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 256 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481