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 3nka_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMFRKLAAE CFGTFWLVFG GCGSAVLAAG FPELGIGFAG VALAFGLTVL DATA SEQUENCE TMAFAVGHIS GGHFNPAVTI GLWAGGRFPA KEVVGYVIAQ VVGGIVAAAL DATA SEQUENCE LYLIASGKTG FDAAASGFAS NGYGEHSPGG YSMLSALVVE LVLSAGFLLV DATA SEQUENCE IHGATDKFAP AGFAPIAIGL ALTLIGLISI PVTNFSVNPA RSTAVAIFQG DATA SEQUENCE GWALEQLWFF WVVPIVGGII GGLIYRTLLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.650 174.600 0.083 0.000 1.055 -1 S CA 0.000 58.252 58.200 0.087 0.000 1.107 -1 S CB 0.000 63.264 63.200 0.107 0.000 0.593 0 H N 0.457 119.587 119.070 0.100 0.000 2.472 0 H HA 0.512 5.076 4.556 0.014 0.000 0.338 0 H C 0.942 176.354 175.328 0.140 0.000 1.133 0 H CA -0.694 55.426 56.048 0.120 0.000 1.216 0 H CB 1.767 31.616 29.762 0.145 0.000 1.497 0 H HN 0.729 nan 8.280 nan 0.000 0.500 1 M N 4.026 123.911 119.600 0.476 0.000 2.195 1 M HA -0.173 4.315 4.480 0.014 0.000 0.260 1 M C 1.547 177.983 176.300 0.226 0.000 1.066 1 M CA 1.354 56.842 55.300 0.312 0.000 1.089 1 M CB -0.928 31.836 32.600 0.273 0.000 1.377 1 M HN 0.637 nan 8.290 nan 0.000 0.411 2 F N 0.318 120.311 119.950 0.072 0.000 2.043 2 F HA -0.306 4.230 4.527 0.015 0.000 0.297 2 F C 2.017 177.806 175.800 -0.018 0.000 1.121 2 F CA 1.928 59.879 58.000 -0.081 0.000 1.199 2 F CB -0.416 38.414 39.000 -0.284 0.000 0.968 2 F HN 0.061 nan 8.300 nan 0.000 0.478 3 R N 1.029 121.685 120.500 0.260 0.000 2.103 3 R HA -0.157 4.191 4.340 0.014 0.000 0.242 3 R C 2.135 178.423 176.300 -0.021 0.000 1.142 3 R CA 1.796 57.993 56.100 0.163 0.000 0.960 3 R CB -0.761 29.674 30.300 0.225 0.000 0.858 3 R HN 0.378 nan 8.270 nan 0.000 0.439 4 K N -0.129 120.263 120.400 -0.013 0.000 2.031 4 K HA 0.018 4.346 4.320 0.014 0.000 0.205 4 K C 2.136 178.574 176.600 -0.271 0.000 1.049 4 K CA 1.006 57.240 56.287 -0.088 0.000 0.939 4 K CB -0.228 32.288 32.500 0.026 0.000 0.717 4 K HN 0.088 nan 8.250 nan 0.000 0.438 5 L N 1.002 122.061 121.223 -0.272 0.000 2.043 5 L HA -0.243 4.105 4.340 0.014 0.000 0.212 5 L C 2.652 179.294 176.870 -0.380 0.000 1.075 5 L CA 1.326 55.959 54.840 -0.345 0.000 0.752 5 L CB -0.702 41.201 42.059 -0.260 0.000 0.891 5 L HN 0.230 nan 8.230 nan 0.000 0.432 6 A N -0.056 122.495 122.820 -0.450 0.000 1.902 6 A HA -0.186 4.142 4.320 0.014 0.000 0.217 6 A C 2.539 180.023 177.584 -0.166 0.000 1.181 6 A CA 1.842 53.620 52.037 -0.431 0.000 0.623 6 A CB -0.720 18.053 19.000 -0.380 0.000 0.818 6 A HN 0.419 nan 8.150 nan 0.000 0.443 7 A N -0.557 122.224 122.820 -0.066 0.000 1.902 7 A HA -0.133 4.196 4.320 0.014 0.000 0.217 7 A C 1.945 179.587 177.584 0.097 0.000 1.181 7 A CA 1.628 53.697 52.037 0.055 0.000 0.623 7 A CB -0.417 18.587 19.000 0.007 0.000 0.818 7 A HN 0.452 nan 8.150 nan 0.000 0.443 8 E N -0.698 119.457 120.200 -0.075 0.000 2.150 8 E HA -0.159 4.200 4.350 0.014 0.000 0.193 8 E C 2.106 178.732 176.600 0.044 0.000 0.985 8 E CA 1.044 57.436 56.400 -0.014 0.000 0.814 8 E CB -0.723 28.745 29.700 -0.386 0.000 0.752 8 E HN 0.634 nan 8.360 nan 0.000 0.466 9 C N -0.226 119.001 119.300 -0.121 0.000 2.489 9 C HA -0.069 4.399 4.460 0.014 0.000 0.279 9 C C 2.583 177.506 174.990 -0.111 0.000 1.266 9 C CA 0.289 59.201 59.018 -0.177 0.000 1.707 9 C CB -1.324 26.156 27.740 -0.432 0.000 2.059 9 C HN 0.352 nan 8.230 nan 0.000 0.481 10 F N 1.102 121.019 119.950 -0.055 0.000 2.134 10 F HA 0.039 4.573 4.527 0.013 0.000 0.299 10 F C 2.565 178.346 175.800 -0.032 0.000 1.097 10 F CA 1.266 59.218 58.000 -0.078 0.000 1.264 10 F CB -0.802 38.093 39.000 -0.175 0.000 1.001 10 F HN 0.383 nan 8.300 nan 0.000 0.479 11 G N -0.298 108.520 108.800 0.030 0.000 2.459 11 G HA2 -0.256 3.713 3.960 0.014 0.000 0.217 11 G HA3 -0.256 3.713 3.960 0.014 0.000 0.217 11 G C 1.636 176.381 174.900 -0.259 0.000 1.183 11 G CA 1.629 46.413 45.100 -0.527 0.000 0.776 11 G HN 0.278 nan 8.290 nan 0.000 0.552 12 T N 0.688 115.283 114.554 0.068 0.000 2.821 12 T HA -0.066 4.292 4.350 0.014 0.000 0.267 12 T C 1.921 176.727 174.700 0.177 0.000 1.046 12 T CA 0.976 63.172 62.100 0.160 0.000 1.139 12 T CB -0.283 68.707 68.868 0.203 0.000 0.871 12 T HN 0.252 nan 8.240 nan 0.000 0.454 13 F N 0.984 120.983 119.950 0.083 0.000 2.065 13 F HA -0.172 4.364 4.527 0.016 0.000 0.298 13 F C 2.287 178.204 175.800 0.195 0.000 1.112 13 F CA 1.425 59.501 58.000 0.126 0.000 1.212 13 F CB -0.409 38.666 39.000 0.126 0.000 0.975 13 F HN 0.249 nan 8.300 nan 0.000 0.476 14 W N 1.027 122.426 121.300 0.165 0.000 2.318 14 W HA -0.296 4.375 4.660 0.019 0.000 0.313 14 W C 2.395 178.851 176.519 -0.104 0.000 1.221 14 W CA 1.703 59.059 57.345 0.018 0.000 1.266 14 W CB -0.649 28.791 29.460 -0.032 0.000 1.150 14 W HN 0.249 nan 8.180 nan 0.000 0.496 15 L N 0.297 121.543 121.223 0.038 0.000 2.012 15 L HA -0.263 4.085 4.340 0.014 0.000 0.210 15 L C 2.203 178.935 176.870 -0.231 0.000 1.073 15 L CA 1.687 56.476 54.840 -0.085 0.000 0.748 15 L CB -0.802 41.295 42.059 0.063 0.000 0.891 15 L HN -0.201 nan 8.230 nan 0.000 0.431 16 V N -0.920 118.894 119.914 -0.167 0.000 2.407 16 V HA -0.259 3.869 4.120 0.014 0.000 0.245 16 V C 2.118 177.997 176.094 -0.358 0.000 1.041 16 V CA 1.776 63.942 62.300 -0.223 0.000 1.040 16 V CB -0.500 31.254 31.823 -0.116 0.000 0.671 16 V HN 0.466 nan 8.190 nan 0.000 0.455 17 F N 1.636 121.246 119.950 -0.567 0.000 2.134 17 F HA -0.065 4.471 4.527 0.015 0.000 0.299 17 F C 2.131 177.577 175.800 -0.590 0.000 1.097 17 F CA 1.881 59.512 58.000 -0.615 0.000 1.264 17 F CB -0.473 38.066 39.000 -0.768 0.000 1.001 17 F HN 0.161 nan 8.300 nan 0.000 0.479 18 G N -0.939 107.545 108.800 -0.526 0.000 2.408 18 G HA2 -0.024 3.944 3.960 0.014 0.000 0.213 18 G HA3 -0.024 3.944 3.960 0.014 0.000 0.213 18 G C 1.832 176.293 174.900 -0.731 0.000 1.177 18 G CA 0.532 45.240 45.100 -0.655 0.000 0.802 18 G HN 0.562 nan 8.290 nan 0.000 0.533 19 G N 0.427 108.617 108.800 -1.017 0.000 2.464 19 G HA2 -0.218 3.751 3.960 0.014 0.000 0.214 19 G HA3 -0.218 3.751 3.960 0.014 0.000 0.214 19 G C 1.842 176.083 174.900 -1.098 0.000 1.218 19 G CA 1.439 45.419 45.100 -1.866 0.000 0.794 19 G HN 0.420 nan 8.290 nan 0.000 0.542 20 C N 1.061 119.922 119.300 -0.732 0.000 2.422 20 C HA 0.116 4.584 4.460 0.014 0.000 0.279 20 C C 3.196 177.897 174.990 -0.483 0.000 1.305 20 C CA 0.432 59.202 59.018 -0.412 0.000 1.757 20 C CB -1.191 26.319 27.740 -0.383 0.000 1.962 20 C HN 0.529 nan 8.230 nan 0.000 0.499 21 G N 1.260 109.704 108.800 -0.595 0.000 2.421 21 G HA2 -0.257 3.711 3.960 0.014 0.000 0.216 21 G HA3 -0.257 3.711 3.960 0.014 0.000 0.216 21 G C 1.804 176.450 174.900 -0.422 0.000 1.171 21 G CA 1.517 46.250 45.100 -0.611 0.000 0.775 21 G HN 0.642 nan 8.290 nan 0.000 0.543 22 S N 1.379 116.845 115.700 -0.390 0.000 2.387 22 S HA 0.012 4.490 4.470 0.014 0.000 0.230 22 S C 2.577 177.090 174.600 -0.144 0.000 1.035 22 S CA 1.801 59.853 58.200 -0.246 0.000 1.014 22 S CB -0.519 62.544 63.200 -0.227 0.000 0.836 22 S HN 0.666 nan 8.310 nan 0.000 0.466 23 A N 1.169 123.906 122.820 -0.139 0.000 1.873 23 A HA 0.115 4.443 4.320 0.014 0.000 0.215 23 A C 2.460 180.018 177.584 -0.045 0.000 1.186 23 A CA 1.642 53.659 52.037 -0.034 0.000 0.616 23 A CB -1.029 17.968 19.000 -0.005 0.000 0.823 23 A HN 0.495 nan 8.150 nan 0.000 0.442 24 V N -0.221 119.612 119.914 -0.135 0.000 2.488 24 V HA -0.123 4.005 4.120 0.014 0.000 0.246 24 V C 2.383 178.448 176.094 -0.049 0.000 1.046 24 V CA 1.661 63.912 62.300 -0.083 0.000 1.053 24 V CB -0.472 31.236 31.823 -0.191 0.000 0.679 24 V HN 0.525 nan 8.190 nan 0.000 0.458 25 L N -0.753 120.404 121.223 -0.109 0.000 2.298 25 L HA 0.223 4.571 4.340 0.014 0.000 0.209 25 L C 2.167 179.042 176.870 0.008 0.000 1.084 25 L CA 1.209 56.005 54.840 -0.073 0.000 0.816 25 L CB -0.320 41.648 42.059 -0.152 0.000 0.967 25 L HN 0.316 nan 8.230 nan 0.000 0.460 26 A N -1.013 121.802 122.820 -0.009 0.000 2.140 26 A HA 0.431 4.759 4.320 0.014 0.000 0.199 26 A C 2.215 179.837 177.584 0.063 0.000 1.416 26 A CA 0.636 52.684 52.037 0.019 0.000 1.018 26 A CB -0.154 18.807 19.000 -0.065 0.000 1.117 26 A HN 0.147 nan 8.150 nan 0.000 0.480 27 A N 0.215 123.069 122.820 0.058 0.000 1.873 27 A HA 0.108 4.436 4.320 0.014 0.000 0.218 27 A C 1.985 179.618 177.584 0.080 0.000 1.193 27 A CA 1.995 54.082 52.037 0.083 0.000 0.629 27 A CB -1.031 18.053 19.000 0.140 0.000 0.826 27 A HN 0.991 nan 8.150 nan 0.000 0.447 28 G N -2.218 106.637 108.800 0.092 0.000 3.523 28 G HA2 0.370 4.338 3.960 0.014 0.000 0.270 28 G HA3 0.370 4.338 3.960 0.014 0.000 0.270 28 G C 0.053 175.008 174.900 0.090 0.000 1.134 28 G CA -0.482 44.658 45.100 0.067 0.000 0.825 28 G HN 0.289 nan 8.290 nan 0.000 0.534 29 F N 2.200 122.142 119.950 -0.013 0.000 2.607 29 F HA 0.301 4.834 4.527 0.010 0.000 0.374 29 F C -1.720 174.071 175.800 -0.016 0.000 1.104 29 F CA -2.047 55.945 58.000 -0.014 0.000 1.296 29 F CB 0.806 39.794 39.000 -0.019 0.000 1.085 29 F HN -0.043 nan 8.300 nan 0.000 0.584 30 P HA 0.018 nan 4.420 nan 0.000 0.268 30 P C -0.074 177.288 177.300 0.102 0.000 1.204 30 P CA 0.530 63.574 63.100 -0.092 0.000 0.768 30 P CB 0.601 32.167 31.700 -0.224 0.000 0.842 31 E N 0.839 121.082 120.200 0.071 0.000 4.976 31 E HA -0.244 4.115 4.350 0.014 0.000 0.222 31 E C 0.740 177.400 176.600 0.101 0.000 0.944 31 E CA 1.721 58.167 56.400 0.077 0.000 1.778 31 E CB -1.488 28.254 29.700 0.070 0.000 1.790 31 E HN 0.428 nan 8.360 nan 0.000 0.404 32 L N 0.150 121.480 121.223 0.178 0.000 2.966 32 L HA 0.312 4.660 4.340 0.014 0.000 0.262 32 L C 1.348 178.257 176.870 0.065 0.000 1.165 32 L CA 0.248 55.145 54.840 0.096 0.000 0.978 32 L CB 0.825 42.917 42.059 0.054 0.000 1.337 32 L HN 0.090 nan 8.230 nan 0.000 0.563 33 G N 0.835 109.726 108.800 0.152 0.000 2.690 33 G HA2 0.151 4.119 3.960 0.014 0.000 0.239 33 G HA3 0.151 4.119 3.960 0.014 0.000 0.239 33 G C 0.972 175.897 174.900 0.041 0.000 1.233 33 G CA -0.120 45.049 45.100 0.115 0.000 0.847 33 G HN 0.343 nan 8.290 nan 0.000 0.588 34 I N -1.458 119.129 120.570 0.029 0.000 3.603 34 I HA 0.418 4.596 4.170 0.014 0.000 0.297 34 I C 1.162 177.298 176.117 0.032 0.000 1.269 34 I CA 0.428 61.738 61.300 0.017 0.000 1.361 34 I CB -0.559 37.444 38.000 0.005 0.000 1.063 34 I HN 0.960 nan 8.210 nan 0.000 0.448 35 G N 1.383 110.201 108.800 0.029 0.000 2.804 35 G HA2 -0.303 3.665 3.960 0.014 0.000 0.230 35 G HA3 -0.303 3.665 3.960 0.014 0.000 0.230 35 G C 0.149 175.144 174.900 0.158 0.000 1.386 35 G CA 0.183 45.283 45.100 0.000 0.000 0.875 35 G HN 0.372 nan 8.290 nan 0.000 0.557 36 F N 0.665 120.638 119.950 0.039 0.000 2.120 36 F HA -0.145 4.388 4.527 0.010 0.000 0.300 36 F C 3.214 179.039 175.800 0.042 0.000 1.095 36 F CA 1.590 59.616 58.000 0.044 0.000 1.249 36 F CB -0.429 38.587 39.000 0.027 0.000 0.995 36 F HN 0.640 nan 8.300 nan 0.000 0.480 37 A N 0.634 123.578 122.820 0.207 0.000 1.908 37 A HA -0.132 4.196 4.320 0.014 0.000 0.218 37 A C 2.435 180.084 177.584 0.109 0.000 1.181 37 A CA 1.871 53.981 52.037 0.121 0.000 0.627 37 A CB -1.532 17.513 19.000 0.075 0.000 0.818 37 A HN 0.412 nan 8.150 nan 0.000 0.445 38 G N -0.695 108.165 108.800 0.100 0.000 2.402 38 G HA2 -0.075 3.894 3.960 0.014 0.000 0.216 38 G HA3 -0.075 3.894 3.960 0.014 0.000 0.216 38 G C 1.493 176.447 174.900 0.091 0.000 1.162 38 G CA 1.194 46.338 45.100 0.072 0.000 0.777 38 G HN 0.327 nan 8.290 nan 0.000 0.539 39 V N 1.569 121.571 119.914 0.146 0.000 2.343 39 V HA -0.116 4.012 4.120 0.014 0.000 0.247 39 V C 3.304 179.595 176.094 0.327 0.000 1.051 39 V CA 1.952 64.371 62.300 0.200 0.000 1.036 39 V CB -0.821 31.158 31.823 0.260 0.000 0.654 39 V HN 0.465 nan 8.190 nan 0.000 0.451 40 A N -0.170 122.812 122.820 0.270 0.000 1.902 40 A HA -0.173 4.155 4.320 0.014 0.000 0.217 40 A C 2.155 179.871 177.584 0.220 0.000 1.181 40 A CA 1.956 54.147 52.037 0.257 0.000 0.623 40 A CB -0.535 18.506 19.000 0.068 0.000 0.818 40 A HN 0.436 nan 8.150 nan 0.000 0.443 41 L N -0.113 121.196 121.223 0.142 0.000 1.994 41 L HA -0.068 4.281 4.340 0.014 0.000 0.208 41 L C 2.712 179.638 176.870 0.093 0.000 1.071 41 L CA 2.262 57.163 54.840 0.103 0.000 0.745 41 L CB -1.004 41.096 42.059 0.068 0.000 0.892 41 L HN 0.350 nan 8.230 nan 0.000 0.431 42 A N -0.890 121.959 122.820 0.049 0.000 1.883 42 A HA -0.260 4.068 4.320 0.014 0.000 0.217 42 A C 2.201 179.736 177.584 -0.081 0.000 1.186 42 A CA 2.136 54.131 52.037 -0.070 0.000 0.624 42 A CB -1.264 17.623 19.000 -0.190 0.000 0.822 42 A HN 0.464 nan 8.150 nan 0.000 0.444 43 F N 0.281 120.220 119.950 -0.017 0.000 2.091 43 F HA -0.138 4.392 4.527 0.005 0.000 0.299 43 F C 2.660 178.484 175.800 0.041 0.000 1.103 43 F CA 1.583 59.569 58.000 -0.024 0.000 1.228 43 F CB -0.746 38.254 39.000 -0.001 0.000 0.984 43 F HN 0.299 nan 8.300 nan 0.000 0.477 44 G N -0.411 108.543 108.800 0.257 0.000 2.408 44 G HA2 -0.156 3.812 3.960 0.014 0.000 0.217 44 G HA3 -0.156 3.812 3.960 0.014 0.000 0.217 44 G C 1.680 176.683 174.900 0.172 0.000 1.150 44 G CA 0.518 45.743 45.100 0.208 0.000 0.776 44 G HN 0.304 nan 8.290 nan 0.000 0.542 45 L N 1.442 122.742 121.223 0.129 0.000 2.201 45 L HA -0.073 4.275 4.340 0.014 0.000 0.212 45 L C 3.301 180.265 176.870 0.157 0.000 1.105 45 L CA 1.622 56.540 54.840 0.130 0.000 0.775 45 L CB -0.831 41.281 42.059 0.088 0.000 0.913 45 L HN 0.445 nan 8.230 nan 0.000 0.440 46 T N -3.312 111.294 114.554 0.087 0.000 2.777 46 T HA -0.105 4.253 4.350 0.014 0.000 0.266 46 T C 1.795 176.650 174.700 0.257 0.000 1.040 46 T CA 1.114 63.289 62.100 0.124 0.000 1.141 46 T CB -0.593 68.212 68.868 -0.105 0.000 0.868 46 T HN 0.085 nan 8.240 nan 0.000 0.444 47 V N 1.551 121.609 119.914 0.239 0.000 2.379 47 V HA 0.050 4.178 4.120 0.014 0.000 0.245 47 V C 2.610 178.859 176.094 0.259 0.000 1.044 47 V CA 1.406 63.900 62.300 0.322 0.000 1.036 47 V CB -0.799 31.252 31.823 0.379 0.000 0.664 47 V HN 0.457 nan 8.190 nan 0.000 0.453 48 L N 0.637 121.980 121.223 0.199 0.000 1.989 48 L HA -0.230 4.118 4.340 0.014 0.000 0.211 48 L C 2.783 179.770 176.870 0.196 0.000 1.071 48 L CA 2.660 57.577 54.840 0.129 0.000 0.749 48 L CB -0.572 41.593 42.059 0.177 0.000 0.890 48 L HN 0.623 nan 8.230 nan 0.000 0.431 49 T N -3.157 111.564 114.554 0.278 0.000 2.777 49 T HA -0.173 4.186 4.350 0.014 0.000 0.266 49 T C 1.836 176.662 174.700 0.211 0.000 1.040 49 T CA 1.177 63.461 62.100 0.308 0.000 1.141 49 T CB -0.278 68.791 68.868 0.336 0.000 0.868 49 T HN 0.191 nan 8.240 nan 0.000 0.444 50 M N 1.126 120.812 119.600 0.144 0.000 2.447 50 M HA 0.375 4.863 4.480 0.014 0.000 0.264 50 M C 2.743 179.209 176.300 0.277 0.000 1.095 50 M CA 0.867 56.182 55.300 0.025 0.000 1.125 50 M CB -1.253 31.137 32.600 -0.349 0.000 1.389 50 M HN 0.523 nan 8.290 nan 0.000 0.459 51 A N -0.194 122.827 122.820 0.336 0.000 1.898 51 A HA -0.142 4.186 4.320 0.014 0.000 0.216 51 A C 1.847 179.488 177.584 0.095 0.000 1.181 51 A CA 1.324 53.489 52.037 0.213 0.000 0.620 51 A CB -0.807 18.213 19.000 0.034 0.000 0.819 51 A HN 0.335 nan 8.150 nan 0.000 0.442 52 F N 0.063 120.104 119.950 0.151 0.000 2.186 52 F HA -0.012 4.521 4.527 0.011 0.000 0.299 52 F C 2.706 178.587 175.800 0.135 0.000 1.090 52 F CA 0.655 58.727 58.000 0.120 0.000 1.307 52 F CB -0.551 38.498 39.000 0.082 0.000 1.019 52 F HN 0.265 nan 8.300 nan 0.000 0.489 53 A N -0.488 122.498 122.820 0.276 0.000 1.898 53 A HA 0.033 4.361 4.320 0.014 0.000 0.214 53 A C 1.826 179.450 177.584 0.068 0.000 1.183 53 A CA 1.954 54.084 52.037 0.155 0.000 0.622 53 A CB -0.698 18.306 19.000 0.008 0.000 0.824 53 A HN 0.275 nan 8.150 nan 0.000 0.444 54 V N -4.375 115.540 119.914 0.002 0.000 3.382 54 V HA 0.420 4.549 4.120 0.014 0.000 0.296 54 V C 1.645 177.641 176.094 -0.163 0.000 1.529 54 V CA 0.709 62.903 62.300 -0.178 0.000 1.048 54 V CB -0.445 31.372 31.823 -0.011 0.000 0.878 54 V HN 0.324 nan 8.190 nan 0.000 0.442 55 G N 2.296 111.080 108.800 -0.027 0.000 2.476 55 G HA2 -0.330 3.639 3.960 0.014 0.000 0.218 55 G HA3 -0.330 3.639 3.960 0.014 0.000 0.218 55 G C 1.232 176.108 174.900 -0.040 0.000 1.164 55 G CA 1.905 46.994 45.100 -0.018 0.000 0.768 55 G HN 0.986 nan 8.290 nan 0.000 0.560 56 H N -0.264 118.852 119.070 0.076 0.000 2.543 56 H HA 0.198 4.762 4.556 0.013 0.000 0.286 56 H C 2.072 177.441 175.328 0.068 0.000 1.037 56 H CA 1.031 57.118 56.048 0.066 0.000 1.250 56 H CB -0.274 29.526 29.762 0.062 0.000 1.373 56 H HN 0.459 nan 8.280 nan 0.000 0.580 57 I N 0.228 120.643 120.570 -0.258 0.000 2.522 57 I HA -0.094 4.084 4.170 0.014 0.000 0.240 57 I C 2.233 178.355 176.117 0.009 0.000 1.078 57 I CA 1.055 62.312 61.300 -0.071 0.000 1.422 57 I CB -0.219 37.714 38.000 -0.112 0.000 1.188 57 I HN 0.450 nan 8.210 nan 0.000 0.442 58 S N -0.196 115.489 115.700 -0.026 0.000 2.503 58 S HA 0.294 4.773 4.470 0.014 0.000 0.215 58 S C 1.604 176.244 174.600 0.067 0.000 1.003 58 S CA 0.489 58.703 58.200 0.022 0.000 0.910 58 S CB 0.858 63.960 63.200 -0.164 0.000 0.790 58 S HN 0.656 nan 8.310 nan 0.000 0.514 59 G N 0.953 109.763 108.800 0.017 0.000 2.254 59 G HA2 0.066 4.034 3.960 0.014 0.000 0.225 59 G HA3 0.066 4.034 3.960 0.014 0.000 0.225 59 G C 1.008 175.886 174.900 -0.037 0.000 1.003 59 G CA 0.080 45.209 45.100 0.048 0.000 0.622 59 G HN 1.843 nan 8.290 nan 0.000 0.507 60 G N -0.301 108.345 108.800 -0.258 0.000 2.353 60 G HA2 -0.238 3.731 3.960 0.014 0.000 0.294 60 G HA3 -0.238 3.731 3.960 0.014 0.000 0.294 60 G C 0.555 174.876 174.900 -0.965 0.000 1.077 60 G CA 1.382 46.032 45.100 -0.751 0.000 1.098 60 G HN 1.027 nan 8.290 nan 0.000 0.511 61 H N -0.480 118.009 119.070 -0.968 0.000 2.306 61 H HA 0.146 4.710 4.556 0.013 0.000 0.307 61 H C 1.805 176.858 175.328 -0.459 0.000 1.061 61 H CA 0.466 56.180 56.048 -0.557 0.000 1.359 61 H CB 0.109 29.707 29.762 -0.274 0.000 1.407 61 H HN 0.719 nan 8.280 nan 0.000 0.517 62 F N 0.170 120.224 119.950 0.174 0.000 3.034 62 F HA -0.249 4.286 4.527 0.013 0.000 0.286 62 F C 0.035 175.909 175.800 0.123 0.000 0.804 62 F CA 0.281 58.356 58.000 0.125 0.000 1.161 62 F CB -1.565 37.518 39.000 0.139 0.000 1.317 62 F HN 0.291 nan 8.300 nan 0.000 0.453 63 N N -0.776 118.051 118.700 0.213 0.000 2.999 63 N HA 0.227 4.975 4.740 0.014 0.000 0.244 63 N C -2.280 173.285 175.510 0.091 0.000 1.106 63 N CA -1.627 51.508 53.050 0.141 0.000 1.018 63 N CB 1.651 40.252 38.487 0.191 0.000 1.600 63 N HN -0.385 nan 8.380 nan 0.000 0.621 64 P HA -0.041 nan 4.420 nan 0.000 0.218 64 P C 0.966 178.297 177.300 0.052 0.000 1.148 64 P CA 1.341 64.481 63.100 0.067 0.000 0.822 64 P CB 0.283 31.997 31.700 0.023 0.000 0.784 65 A N -0.871 121.958 122.820 0.014 0.000 2.015 65 A HA -0.101 4.227 4.320 0.014 0.000 0.219 65 A C 2.236 179.839 177.584 0.032 0.000 1.163 65 A CA 1.375 53.438 52.037 0.043 0.000 0.646 65 A CB -1.475 17.553 19.000 0.047 0.000 0.806 65 A HN 0.048 nan 8.150 nan 0.000 0.448 66 V N -0.679 119.228 119.914 -0.012 0.000 2.302 66 V HA -0.176 3.952 4.120 0.014 0.000 0.243 66 V C 2.716 178.636 176.094 -0.290 0.000 1.036 66 V CA 2.362 64.555 62.300 -0.179 0.000 1.020 66 V CB -1.246 30.424 31.823 -0.256 0.000 0.657 66 V HN 0.559 nan 8.190 nan 0.000 0.453 67 T N 0.762 115.212 114.554 -0.174 0.000 2.652 67 T HA -0.183 4.175 4.350 0.014 0.000 0.267 67 T C 1.816 176.500 174.700 -0.026 0.000 1.039 67 T CA 2.070 64.081 62.100 -0.148 0.000 1.153 67 T CB -0.352 68.575 68.868 0.100 0.000 0.863 67 T HN 0.341 nan 8.240 nan 0.000 0.428 68 I N 1.024 121.650 120.570 0.093 0.000 2.394 68 I HA -0.062 4.116 4.170 0.014 0.000 0.251 68 I C 2.787 179.087 176.117 0.304 0.000 1.136 68 I CA 1.093 62.535 61.300 0.236 0.000 1.425 68 I CB -0.549 37.565 38.000 0.191 0.000 1.079 68 I HN 0.312 nan 8.210 nan 0.000 0.425 69 G N 0.797 109.688 108.800 0.152 0.000 2.430 69 G HA2 -0.080 3.888 3.960 0.014 0.000 0.216 69 G HA3 -0.080 3.888 3.960 0.014 0.000 0.216 69 G C 1.685 176.702 174.900 0.195 0.000 1.146 69 G CA 0.150 45.340 45.100 0.150 0.000 0.793 69 G HN 0.251 nan 8.290 nan 0.000 0.537 70 L N -1.027 120.234 121.223 0.064 0.000 2.156 70 L HA 0.049 4.397 4.340 0.014 0.000 0.208 70 L C 2.523 179.511 176.870 0.196 0.000 1.095 70 L CA 0.732 55.568 54.840 -0.006 0.000 0.770 70 L CB -0.281 41.597 42.059 -0.302 0.000 0.914 70 L HN 0.465 nan 8.230 nan 0.000 0.439 71 W N 1.170 122.538 121.300 0.113 0.000 2.354 71 W HA -0.238 4.430 4.660 0.013 0.000 0.315 71 W C 2.493 179.083 176.519 0.120 0.000 1.206 71 W CA 1.749 59.190 57.345 0.159 0.000 1.290 71 W CB -0.326 29.229 29.460 0.157 0.000 1.152 71 W HN 0.067 nan 8.180 nan 0.000 0.489 72 A N 0.666 123.361 122.820 -0.209 0.000 1.933 72 A HA -0.010 4.319 4.320 0.014 0.000 0.218 72 A C 2.164 179.582 177.584 -0.277 0.000 1.175 72 A CA 1.750 53.476 52.037 -0.519 0.000 0.628 72 A CB -1.649 17.251 19.000 -0.166 0.000 0.814 72 A HN 0.485 nan 8.150 nan 0.000 0.444 73 G N -1.797 106.993 108.800 -0.018 0.000 2.848 73 G HA2 0.337 4.305 3.960 0.014 0.000 0.208 73 G HA3 0.337 4.305 3.960 0.014 0.000 0.208 73 G C 1.153 176.107 174.900 0.090 0.000 1.152 73 G CA 0.541 45.704 45.100 0.104 0.000 0.789 73 G HN 1.657 nan 8.290 nan 0.000 0.531 74 G N -0.150 108.630 108.800 -0.033 0.000 2.147 74 G HA2 -0.253 3.715 3.960 0.014 0.000 0.244 74 G HA3 -0.253 3.715 3.960 0.014 0.000 0.244 74 G C 1.200 176.122 174.900 0.037 0.000 1.005 74 G CA 0.359 45.440 45.100 -0.032 0.000 0.713 74 G HN 0.440 nan 8.290 nan 0.000 0.515 75 R N -1.343 119.201 120.500 0.074 0.000 2.334 75 R HA 0.394 4.742 4.340 0.014 0.000 0.212 75 R C 0.121 176.525 176.300 0.174 0.000 0.897 75 R CA 0.109 56.249 56.100 0.066 0.000 1.056 75 R CB 0.373 30.636 30.300 -0.062 0.000 1.046 75 R HN 0.523 nan 8.270 nan 0.000 0.513 76 F N 2.193 122.155 119.950 0.020 0.000 2.588 76 F HA 0.408 4.944 4.527 0.015 0.000 0.314 76 F C -2.445 173.428 175.800 0.122 0.000 1.134 76 F CA -2.456 55.572 58.000 0.046 0.000 0.961 76 F CB 2.368 41.403 39.000 0.057 0.000 1.239 76 F HN -0.180 nan 8.300 nan 0.000 0.448 77 P HA 0.178 nan 4.420 nan 0.000 0.276 77 P C 0.161 177.426 177.300 -0.059 0.000 1.243 77 P CA 0.159 63.156 63.100 -0.172 0.000 0.768 77 P CB 1.358 32.882 31.700 -0.295 0.000 0.856 78 A N 5.645 128.578 122.820 0.190 0.000 1.944 78 A HA -0.299 4.029 4.320 0.014 0.000 0.222 78 A C 1.941 179.478 177.584 -0.080 0.000 1.237 78 A CA 2.697 54.734 52.037 -0.001 0.000 0.668 78 A CB -1.229 17.816 19.000 0.075 0.000 0.830 78 A HN 0.708 nan 8.150 nan 0.000 0.471 79 K N -0.439 119.922 120.400 -0.066 0.000 2.362 79 K HA -0.097 4.231 4.320 0.014 0.000 0.200 79 K C 1.132 177.697 176.600 -0.059 0.000 1.046 79 K CA 1.592 57.843 56.287 -0.060 0.000 0.952 79 K CB -0.191 32.280 32.500 -0.048 0.000 0.753 79 K HN 0.652 nan 8.250 nan 0.000 0.466 80 E N 0.920 121.048 120.200 -0.120 0.000 2.452 80 E HA 0.006 4.364 4.350 0.014 0.000 0.197 80 E C 1.731 178.410 176.600 0.132 0.000 1.022 80 E CA -0.021 56.345 56.400 -0.055 0.000 0.890 80 E CB 0.333 29.851 29.700 -0.303 0.000 0.918 80 E HN 0.029 nan 8.360 nan 0.000 0.496 81 V N 1.240 121.242 119.914 0.147 0.000 2.219 81 V HA -0.306 3.822 4.120 0.014 0.000 0.248 81 V C 2.321 178.517 176.094 0.169 0.000 1.053 81 V CA 1.743 64.156 62.300 0.188 0.000 1.009 81 V CB -0.477 31.369 31.823 0.038 0.000 0.636 81 V HN 0.156 nan 8.190 nan 0.000 0.445 82 V N 0.607 120.579 119.914 0.096 0.000 2.282 82 V HA -0.257 3.871 4.120 0.014 0.000 0.249 82 V C 2.597 178.775 176.094 0.140 0.000 1.057 82 V CA 2.372 64.729 62.300 0.094 0.000 1.032 82 V CB -1.473 30.375 31.823 0.042 0.000 0.645 82 V HN 0.662 nan 8.190 nan 0.000 0.447 83 G N -1.833 107.064 108.800 0.163 0.000 2.459 83 G HA2 -0.305 3.663 3.960 0.014 0.000 0.217 83 G HA3 -0.305 3.663 3.960 0.014 0.000 0.217 83 G C 1.502 176.537 174.900 0.225 0.000 1.183 83 G CA 1.195 46.400 45.100 0.176 0.000 0.776 83 G HN 0.531 nan 8.290 nan 0.000 0.552 84 Y N 0.194 120.543 120.300 0.081 0.000 2.114 84 Y HA -0.198 4.360 4.550 0.013 0.000 0.282 84 Y C 3.150 179.090 175.900 0.067 0.000 1.165 84 Y CA 0.932 59.064 58.100 0.052 0.000 1.148 84 Y CB -0.165 38.314 38.460 0.031 0.000 0.972 84 Y HN 0.071 nan 8.280 nan 0.000 0.504 85 V N 0.129 120.199 119.914 0.260 0.000 2.358 85 V HA -0.311 3.818 4.120 0.014 0.000 0.246 85 V C 2.053 178.264 176.094 0.194 0.000 1.047 85 V CA 1.780 64.217 62.300 0.229 0.000 1.035 85 V CB -0.553 31.420 31.823 0.251 0.000 0.658 85 V HN 0.397 nan 8.190 nan 0.000 0.452 86 I N 0.505 121.163 120.570 0.146 0.000 2.179 86 I HA -0.251 3.927 4.170 0.014 0.000 0.242 86 I C 2.696 178.854 176.117 0.069 0.000 1.088 86 I CA 1.544 62.906 61.300 0.102 0.000 1.357 86 I CB -0.632 37.408 38.000 0.066 0.000 1.051 86 I HN 0.292 nan 8.210 nan 0.000 0.409 87 A N 0.298 123.137 122.820 0.032 0.000 1.883 87 A HA -0.279 4.049 4.320 0.014 0.000 0.217 87 A C 2.253 179.840 177.584 0.004 0.000 1.186 87 A CA 1.763 53.778 52.037 -0.037 0.000 0.624 87 A CB -0.701 18.225 19.000 -0.124 0.000 0.822 87 A HN 0.462 nan 8.150 nan 0.000 0.444 88 Q N -0.624 119.210 119.800 0.057 0.000 2.061 88 Q HA -0.131 4.217 4.340 0.014 0.000 0.204 88 Q C 2.179 178.256 176.000 0.129 0.000 0.984 88 Q CA 1.841 57.710 55.803 0.110 0.000 0.846 88 Q CB -0.426 28.397 28.738 0.141 0.000 0.902 88 Q HN 0.470 nan 8.270 nan 0.000 0.421 89 V N 0.069 120.076 119.914 0.155 0.000 2.261 89 V HA -0.259 3.869 4.120 0.014 0.000 0.246 89 V C 2.228 178.409 176.094 0.144 0.000 1.047 89 V CA 1.572 63.983 62.300 0.185 0.000 1.015 89 V CB -0.536 31.438 31.823 0.251 0.000 0.642 89 V HN 0.211 nan 8.190 nan 0.000 0.446 90 V N 0.863 120.838 119.914 0.103 0.000 2.255 90 V HA -0.254 3.875 4.120 0.014 0.000 0.247 90 V C 2.670 178.823 176.094 0.098 0.000 1.051 90 V CA 2.407 64.753 62.300 0.077 0.000 1.018 90 V CB -1.557 30.279 31.823 0.021 0.000 0.641 90 V HN 0.629 nan 8.190 nan 0.000 0.445 91 G N -0.207 108.641 108.800 0.079 0.000 2.469 91 G HA2 -0.207 3.761 3.960 0.014 0.000 0.219 91 G HA3 -0.207 3.761 3.960 0.014 0.000 0.219 91 G C 1.607 176.648 174.900 0.235 0.000 1.150 91 G CA 1.086 46.273 45.100 0.144 0.000 0.763 91 G HN 0.619 nan 8.290 nan 0.000 0.561 92 G N 0.892 109.794 108.800 0.170 0.000 2.402 92 G HA2 -0.131 3.838 3.960 0.014 0.000 0.216 92 G HA3 -0.131 3.838 3.960 0.014 0.000 0.216 92 G C 1.780 176.780 174.900 0.166 0.000 1.162 92 G CA 0.762 45.945 45.100 0.139 0.000 0.777 92 G HN 0.449 nan 8.290 nan 0.000 0.539 93 I N 0.492 121.180 120.570 0.196 0.000 2.208 93 I HA -0.177 4.001 4.170 0.014 0.000 0.245 93 I C 2.746 179.032 176.117 0.281 0.000 1.097 93 I CA 0.609 62.061 61.300 0.252 0.000 1.363 93 I CB -0.246 37.876 38.000 0.203 0.000 1.051 93 I HN 0.025 nan 8.210 nan 0.000 0.413 94 V N 0.962 121.034 119.914 0.263 0.000 2.407 94 V HA -0.270 3.858 4.120 0.014 0.000 0.248 94 V C 2.675 178.981 176.094 0.354 0.000 1.055 94 V CA 1.887 64.369 62.300 0.304 0.000 1.049 94 V CB -1.004 30.986 31.823 0.279 0.000 0.662 94 V HN 0.490 nan 8.190 nan 0.000 0.455 95 A N 0.152 123.131 122.820 0.265 0.000 1.873 95 A HA -0.074 4.254 4.320 0.014 0.000 0.215 95 A C 2.453 180.047 177.584 0.016 0.000 1.186 95 A CA 1.952 53.928 52.037 -0.102 0.000 0.616 95 A CB -0.831 17.828 19.000 -0.568 0.000 0.823 95 A HN 0.549 nan 8.150 nan 0.000 0.442 96 A N -0.073 122.772 122.820 0.042 0.000 1.908 96 A HA 0.118 4.446 4.320 0.014 0.000 0.218 96 A C 2.501 179.914 177.584 -0.285 0.000 1.181 96 A CA 2.227 54.267 52.037 0.005 0.000 0.627 96 A CB -1.030 18.122 19.000 0.254 0.000 0.818 96 A HN 1.066 nan 8.150 nan 0.000 0.445 97 A N -0.245 122.437 122.820 -0.230 0.000 1.877 97 A HA -0.062 4.266 4.320 0.014 0.000 0.216 97 A C 2.172 179.713 177.584 -0.072 0.000 1.186 97 A CA 1.541 53.389 52.037 -0.316 0.000 0.620 97 A CB -0.614 18.486 19.000 0.167 0.000 0.822 97 A HN 0.477 nan 8.150 nan 0.000 0.443 98 L N -1.219 120.063 121.223 0.098 0.000 2.093 98 L HA -0.143 4.206 4.340 0.014 0.000 0.208 98 L C 2.525 179.471 176.870 0.125 0.000 1.085 98 L CA 0.742 55.692 54.840 0.184 0.000 0.755 98 L CB -0.482 41.784 42.059 0.346 0.000 0.904 98 L HN 0.381 nan 8.230 nan 0.000 0.435 99 L N -0.778 120.472 121.223 0.045 0.000 2.046 99 L HA -0.263 4.086 4.340 0.014 0.000 0.208 99 L C 2.420 179.278 176.870 -0.021 0.000 1.077 99 L CA 1.795 56.572 54.840 -0.105 0.000 0.747 99 L CB -0.770 41.176 42.059 -0.190 0.000 0.896 99 L HN 0.178 nan 8.230 nan 0.000 0.432 100 Y N -1.089 119.132 120.300 -0.132 0.000 2.224 100 Y HA -0.254 4.304 4.550 0.014 0.000 0.289 100 Y C 2.347 178.094 175.900 -0.256 0.000 1.146 100 Y CA 1.799 59.721 58.100 -0.298 0.000 1.182 100 Y CB -0.135 37.951 38.460 -0.623 0.000 0.983 100 Y HN 0.251 nan 8.280 nan 0.000 0.524 101 L N 0.344 121.571 121.223 0.006 0.000 2.046 101 L HA -0.182 4.167 4.340 0.014 0.000 0.208 101 L C 2.108 178.898 176.870 -0.134 0.000 1.077 101 L CA 1.778 56.606 54.840 -0.020 0.000 0.747 101 L CB -0.782 41.316 42.059 0.066 0.000 0.896 101 L HN 0.343 nan 8.230 nan 0.000 0.432 102 I N -0.439 120.051 120.570 -0.135 0.000 2.179 102 I HA -0.273 3.906 4.170 0.014 0.000 0.242 102 I C 2.571 178.505 176.117 -0.305 0.000 1.088 102 I CA 1.213 62.419 61.300 -0.158 0.000 1.357 102 I CB -0.655 37.269 38.000 -0.127 0.000 1.051 102 I HN 0.342 nan 8.210 nan 0.000 0.409 103 A N -0.140 122.365 122.820 -0.525 0.000 1.972 103 A HA -0.178 4.150 4.320 0.014 0.000 0.219 103 A C 2.408 179.420 177.584 -0.952 0.000 1.169 103 A CA 1.978 53.475 52.037 -0.900 0.000 0.635 103 A CB -0.640 17.431 19.000 -1.548 0.000 0.810 103 A HN 0.385 nan 8.150 nan 0.000 0.446 104 S N -0.472 114.773 115.700 -0.758 0.000 2.474 104 S HA 0.009 4.487 4.470 0.014 0.000 0.235 104 S C 1.700 176.218 174.600 -0.137 0.000 0.997 104 S CA 0.685 58.702 58.200 -0.304 0.000 0.949 104 S CB -0.253 62.811 63.200 -0.227 0.000 0.766 104 S HN 0.754 nan 8.310 nan 0.000 0.517 105 G N 1.027 109.735 108.800 -0.153 0.000 3.061 105 G HA2 0.043 4.011 3.960 0.014 0.000 0.208 105 G HA3 0.043 4.011 3.960 0.014 0.000 0.208 105 G C 0.192 175.063 174.900 -0.048 0.000 1.175 105 G CA -0.106 44.950 45.100 -0.073 0.000 0.812 105 G HN 0.350 nan 8.290 nan 0.000 0.523 106 K N 0.985 121.356 120.400 -0.049 0.000 2.292 106 K HA 0.373 4.701 4.320 0.014 0.000 0.257 106 K C -0.369 176.253 176.600 0.036 0.000 0.940 106 K CA -0.575 55.709 56.287 -0.005 0.000 0.811 106 K CB 1.103 33.599 32.500 -0.006 0.000 1.120 106 K HN -0.027 nan 8.250 nan 0.000 0.428 107 T N 2.101 116.672 114.554 0.029 0.000 2.908 107 T HA 0.194 4.552 4.350 0.014 0.000 0.301 107 T C 1.102 175.831 174.700 0.048 0.000 1.019 107 T CA 0.967 63.087 62.100 0.033 0.000 1.152 107 T CB 0.649 69.527 68.868 0.017 0.000 0.966 107 T HN 0.938 nan 8.240 nan 0.000 0.540 108 G N 2.462 111.292 108.800 0.051 0.000 2.194 108 G HA2 -0.241 3.727 3.960 0.014 0.000 0.236 108 G HA3 -0.241 3.727 3.960 0.014 0.000 0.236 108 G C 0.067 175.000 174.900 0.054 0.000 0.987 108 G CA -0.221 44.901 45.100 0.036 0.000 0.635 108 G HN 0.798 nan 8.290 nan 0.000 0.520 109 F N 1.926 121.846 119.950 -0.049 0.000 2.595 109 F HA 0.482 5.017 4.527 0.012 0.000 0.359 109 F C 0.132 175.891 175.800 -0.069 0.000 1.147 109 F CA 0.796 58.758 58.000 -0.063 0.000 1.341 109 F CB 0.820 39.755 39.000 -0.109 0.000 1.104 109 F HN 0.071 nan 8.300 nan 0.000 0.603 110 D N 4.466 124.132 120.400 -1.224 0.000 2.333 110 D HA 0.250 4.899 4.640 0.014 0.000 0.225 110 D C 0.219 175.972 176.300 -0.912 0.000 1.345 110 D CA 0.133 53.600 54.000 -0.888 0.000 0.971 110 D CB 1.303 41.893 40.800 -0.351 0.000 1.451 110 D HN 0.679 nan 8.370 nan 0.000 0.561 111 A N 3.147 125.384 122.820 -0.973 0.000 1.883 111 A HA 0.036 4.364 4.320 0.014 0.000 0.217 111 A C 2.099 179.610 177.584 -0.123 0.000 1.186 111 A CA 2.210 54.014 52.037 -0.388 0.000 0.624 111 A CB -0.455 18.425 19.000 -0.199 0.000 0.822 111 A HN 0.619 nan 8.150 nan 0.000 0.444 112 A N -0.233 122.507 122.820 -0.134 0.000 1.841 112 A HA 0.193 4.521 4.320 0.014 0.000 0.214 112 A C 2.569 180.166 177.584 0.022 0.000 1.195 112 A CA 2.237 54.233 52.037 -0.069 0.000 0.611 112 A CB -1.228 17.736 19.000 -0.059 0.000 0.835 112 A HN 1.109 nan 8.150 nan 0.000 0.443 113 A N 0.281 123.102 122.820 0.003 0.000 1.883 113 A HA -0.125 4.203 4.320 0.014 0.000 0.217 113 A C 2.501 180.151 177.584 0.111 0.000 1.186 113 A CA 2.621 54.696 52.037 0.062 0.000 0.624 113 A CB -1.035 17.970 19.000 0.008 0.000 0.822 113 A HN 1.061 nan 8.150 nan 0.000 0.444 114 S N -2.199 113.541 115.700 0.067 0.000 2.481 114 S HA 0.321 4.800 4.470 0.014 0.000 0.231 114 S C 1.611 176.346 174.600 0.226 0.000 0.996 114 S CA 1.269 59.551 58.200 0.137 0.000 0.942 114 S CB -0.247 63.036 63.200 0.138 0.000 0.768 114 S HN 1.973 nan 8.310 nan 0.000 0.520 115 G N 0.611 109.557 108.800 0.244 0.000 2.213 115 G HA2 -0.306 3.662 3.960 0.014 0.000 0.236 115 G HA3 -0.306 3.662 3.960 0.014 0.000 0.236 115 G C 0.331 175.371 174.900 0.233 0.000 0.991 115 G CA -0.198 45.076 45.100 0.290 0.000 0.629 115 G HN 0.997 nan 8.290 nan 0.000 0.517 116 F N -0.137 119.864 119.950 0.086 0.000 3.019 116 F HA -0.101 4.436 4.527 0.018 0.000 0.259 116 F C 1.667 177.509 175.800 0.069 0.000 0.976 116 F CA 1.752 59.822 58.000 0.117 0.000 0.876 116 F CB -0.935 38.155 39.000 0.150 0.000 0.784 116 F HN 2.159 nan 8.300 nan 0.000 0.786 117 A N 0.041 122.877 122.820 0.027 0.000 2.826 117 A HA -0.259 4.070 4.320 0.014 0.000 0.274 117 A C 0.904 178.463 177.584 -0.041 0.000 1.443 117 A CA 1.162 53.176 52.037 -0.038 0.000 0.833 117 A CB -1.995 16.912 19.000 -0.154 0.000 1.023 117 A HN 0.723 nan 8.150 nan 0.000 0.600 118 S N -0.147 115.564 115.700 0.017 0.000 2.585 118 S HA 0.368 4.847 4.470 0.014 0.000 0.273 118 S C 0.473 175.090 174.600 0.030 0.000 1.339 118 S CA -0.117 58.056 58.200 -0.044 0.000 1.028 118 S CB 0.453 63.508 63.200 -0.242 0.000 0.906 118 S HN 0.652 nan 8.310 nan 0.000 0.528 119 N N 0.281 118.877 118.700 -0.175 0.000 2.499 119 N HA 0.616 5.365 4.740 0.014 0.000 0.281 119 N C 0.086 175.575 175.510 -0.036 0.000 1.098 119 N CA -0.207 52.590 53.050 -0.422 0.000 0.979 119 N CB 1.163 38.855 38.487 -1.326 0.000 1.121 119 N HN 0.690 nan 8.380 nan 0.000 0.466 120 G N 0.343 109.246 108.800 0.172 0.000 2.660 120 G HA2 0.541 4.509 3.960 0.014 0.000 0.290 120 G HA3 0.541 4.509 3.960 0.014 0.000 0.290 120 G C -1.982 173.079 174.900 0.268 0.000 1.432 120 G CA -0.637 44.661 45.100 0.329 0.000 0.807 120 G HN 0.535 nan 8.290 nan 0.000 0.485 121 Y N -1.900 118.436 120.300 0.061 0.000 2.669 121 Y HA 0.808 5.366 4.550 0.013 0.000 0.335 121 Y C 1.095 176.936 175.900 -0.098 0.000 1.116 121 Y CA -0.581 57.473 58.100 -0.078 0.000 1.081 121 Y CB 0.925 39.180 38.460 -0.341 0.000 1.297 121 Y HN 1.956 nan 8.280 nan 0.000 0.484 122 G N 0.802 109.688 108.800 0.144 0.000 2.634 122 G HA2 -0.489 3.479 3.960 0.014 0.000 0.318 122 G HA3 -0.489 3.479 3.960 0.014 0.000 0.318 122 G C 1.124 175.931 174.900 -0.155 0.000 1.207 122 G CA 1.096 46.209 45.100 0.021 0.000 0.987 122 G HN 1.170 nan 8.290 nan 0.000 0.547 123 E N 0.012 120.038 120.200 -0.289 0.000 2.273 123 E HA -0.195 4.164 4.350 0.014 0.000 0.198 123 E C 1.542 177.657 176.600 -0.810 0.000 1.002 123 E CA 1.567 57.660 56.400 -0.512 0.000 0.828 123 E CB -0.146 29.207 29.700 -0.578 0.000 0.747 123 E HN 0.686 nan 8.360 nan 0.000 0.491 124 H N -0.765 118.035 119.070 -0.450 0.000 2.528 124 H HA 0.167 4.731 4.556 0.013 0.000 0.282 124 H C -0.030 175.076 175.328 -0.371 0.000 1.097 124 H CA 0.060 55.701 56.048 -0.679 0.000 1.121 124 H CB 0.513 29.495 29.762 -1.301 0.000 1.590 124 H HN -0.035 nan 8.280 nan 0.000 0.553 125 S N 2.215 117.849 115.700 -0.109 0.000 2.528 125 S HA 0.106 4.584 4.470 0.014 0.000 0.277 125 S C -1.392 173.221 174.600 0.021 0.000 1.297 125 S CA -1.150 57.065 58.200 0.025 0.000 1.052 125 S CB 1.462 64.738 63.200 0.127 0.000 0.917 125 S HN -0.036 nan 8.310 nan 0.000 0.492 126 P HA 0.007 nan 4.420 nan 0.000 0.217 126 P C 1.063 178.431 177.300 0.113 0.000 1.148 126 P CA 1.231 64.379 63.100 0.081 0.000 0.828 126 P CB -0.071 31.679 31.700 0.084 0.000 0.783 127 G N -2.272 106.631 108.800 0.173 0.000 3.233 127 G HA2 0.342 4.310 3.960 0.014 0.000 0.234 127 G HA3 0.342 4.310 3.960 0.014 0.000 0.234 127 G C 0.842 175.743 174.900 0.001 0.000 1.137 127 G CA 0.234 45.437 45.100 0.171 0.000 0.763 127 G HN 0.381 nan 8.290 nan 0.000 0.549 128 G N -0.589 108.210 108.800 -0.002 0.000 2.198 128 G HA2 -0.305 3.663 3.960 0.014 0.000 0.257 128 G HA3 -0.305 3.663 3.960 0.014 0.000 0.257 128 G C -0.000 174.810 174.900 -0.150 0.000 1.042 128 G CA -0.107 44.935 45.100 -0.097 0.000 0.791 128 G HN 0.408 nan 8.290 nan 0.000 0.502 129 Y N 1.289 121.582 120.300 -0.011 0.000 2.304 129 Y HA 0.492 5.050 4.550 0.013 0.000 0.327 129 Y C 1.496 177.403 175.900 0.011 0.000 1.209 129 Y CA 0.112 58.214 58.100 0.003 0.000 1.299 129 Y CB 1.098 39.566 38.460 0.014 0.000 1.249 129 Y HN 0.438 nan 8.280 nan 0.000 0.519 130 S N 2.487 118.279 115.700 0.154 0.000 2.596 130 S HA 0.003 4.481 4.470 0.014 0.000 0.260 130 S C 1.285 175.936 174.600 0.085 0.000 1.336 130 S CA -0.639 57.619 58.200 0.097 0.000 0.993 130 S CB 0.505 63.743 63.200 0.063 0.000 0.923 130 S HN 0.965 nan 8.310 nan 0.000 0.567 131 M N 0.201 119.815 119.600 0.023 0.000 2.108 131 M HA -0.100 4.388 4.480 0.014 0.000 0.261 131 M C 1.807 178.038 176.300 -0.116 0.000 1.066 131 M CA 1.582 56.742 55.300 -0.233 0.000 1.107 131 M CB -0.452 31.969 32.600 -0.298 0.000 1.356 131 M HN 0.781 nan 8.290 nan 0.000 0.406 132 L N -0.237 120.981 121.223 -0.008 0.000 2.027 132 L HA -0.116 4.232 4.340 0.014 0.000 0.206 132 L C 2.257 179.157 176.870 0.050 0.000 1.074 132 L CA 1.995 56.853 54.840 0.030 0.000 0.745 132 L CB -0.868 41.212 42.059 0.035 0.000 0.898 132 L HN 0.241 nan 8.230 nan 0.000 0.433 133 S N -0.019 115.727 115.700 0.076 0.000 2.374 133 S HA -0.240 4.238 4.470 0.014 0.000 0.227 133 S C 2.072 176.700 174.600 0.047 0.000 1.037 133 S CA 1.304 59.557 58.200 0.089 0.000 1.024 133 S CB -0.701 62.632 63.200 0.223 0.000 0.861 133 S HN 0.689 nan 8.310 nan 0.000 0.456 134 A N 1.093 123.950 122.820 0.062 0.000 1.898 134 A HA 0.013 4.341 4.320 0.014 0.000 0.216 134 A C 2.131 179.839 177.584 0.206 0.000 1.181 134 A CA 1.323 53.421 52.037 0.102 0.000 0.620 134 A CB -0.699 18.305 19.000 0.006 0.000 0.819 134 A HN 0.422 nan 8.150 nan 0.000 0.442 135 L N 0.062 121.432 121.223 0.244 0.000 1.970 135 L HA -0.150 4.198 4.340 0.014 0.000 0.212 135 L C 2.381 179.264 176.870 0.021 0.000 1.071 135 L CA 2.212 57.129 54.840 0.128 0.000 0.751 135 L CB -0.506 41.598 42.059 0.075 0.000 0.889 135 L HN 0.157 nan 8.230 nan 0.000 0.432 136 V N -1.263 118.665 119.914 0.024 0.000 2.332 136 V HA -0.273 3.855 4.120 0.014 0.000 0.248 136 V C 2.500 178.589 176.094 -0.009 0.000 1.055 136 V CA 1.715 64.016 62.300 0.001 0.000 1.038 136 V CB -0.544 31.282 31.823 0.006 0.000 0.651 136 V HN 0.432 nan 8.190 nan 0.000 0.450 137 V N -0.450 119.459 119.914 -0.009 0.000 2.379 137 V HA -0.148 3.980 4.120 0.014 0.000 0.245 137 V C 2.574 178.659 176.094 -0.015 0.000 1.044 137 V CA 1.810 64.091 62.300 -0.032 0.000 1.036 137 V CB -0.260 31.516 31.823 -0.078 0.000 0.664 137 V HN 0.564 nan 8.190 nan 0.000 0.453 138 E N -0.504 119.710 120.200 0.024 0.000 2.208 138 E HA -0.150 4.208 4.350 0.014 0.000 0.193 138 E C 1.994 178.583 176.600 -0.018 0.000 0.988 138 E CA 0.931 57.347 56.400 0.027 0.000 0.828 138 E CB -0.085 29.661 29.700 0.078 0.000 0.763 138 E HN 0.455 nan 8.360 nan 0.000 0.478 139 L N 0.341 121.541 121.223 -0.038 0.000 2.044 139 L HA -0.105 4.243 4.340 0.014 0.000 0.205 139 L C 2.324 179.185 176.870 -0.015 0.000 1.075 139 L CA 1.108 55.924 54.840 -0.041 0.000 0.747 139 L CB -0.488 41.541 42.059 -0.050 0.000 0.903 139 L HN -0.121 nan 8.230 nan 0.000 0.435 140 V N -0.410 119.496 119.914 -0.014 0.000 2.295 140 V HA -0.299 3.829 4.120 0.014 0.000 0.246 140 V C 2.492 178.588 176.094 0.003 0.000 1.049 140 V CA 1.914 64.210 62.300 -0.006 0.000 1.024 140 V CB -0.494 31.321 31.823 -0.014 0.000 0.648 140 V HN 0.381 nan 8.190 nan 0.000 0.447 141 L N -0.696 120.520 121.223 -0.010 0.000 2.109 141 L HA -0.114 4.234 4.340 0.014 0.000 0.207 141 L C 2.637 179.528 176.870 0.035 0.000 1.086 141 L CA 1.298 56.129 54.840 -0.015 0.000 0.760 141 L CB -0.537 41.481 42.059 -0.070 0.000 0.910 141 L HN 0.299 nan 8.230 nan 0.000 0.437 142 S N -0.097 115.627 115.700 0.041 0.000 2.356 142 S HA -0.170 4.308 4.470 0.014 0.000 0.223 142 S C 2.167 176.843 174.600 0.127 0.000 1.032 142 S CA 1.328 59.587 58.200 0.098 0.000 1.005 142 S CB -0.156 63.077 63.200 0.055 0.000 0.867 142 S HN 0.500 nan 8.310 nan 0.000 0.449 143 A N 1.209 124.070 122.820 0.069 0.000 1.877 143 A HA 0.064 4.393 4.320 0.014 0.000 0.216 143 A C 2.319 179.947 177.584 0.073 0.000 1.186 143 A CA 1.807 53.876 52.037 0.052 0.000 0.620 143 A CB -1.425 17.589 19.000 0.023 0.000 0.822 143 A HN 0.530 nan 8.150 nan 0.000 0.443 144 G N -1.402 107.449 108.800 0.084 0.000 2.402 144 G HA2 -0.192 3.776 3.960 0.014 0.000 0.216 144 G HA3 -0.192 3.776 3.960 0.014 0.000 0.216 144 G C 1.421 176.419 174.900 0.164 0.000 1.162 144 G CA 1.085 46.242 45.100 0.095 0.000 0.777 144 G HN 0.384 nan 8.290 nan 0.000 0.539 145 F N 1.144 121.095 119.950 0.002 0.000 2.091 145 F HA -0.060 4.477 4.527 0.016 0.000 0.299 145 F C 2.413 178.220 175.800 0.011 0.000 1.103 145 F CA 1.108 59.111 58.000 0.005 0.000 1.228 145 F CB -0.540 38.463 39.000 0.006 0.000 0.984 145 F HN 0.059 nan 8.300 nan 0.000 0.477 146 L N -0.619 120.640 121.223 0.060 0.000 2.093 146 L HA -0.161 4.188 4.340 0.014 0.000 0.208 146 L C 2.480 179.365 176.870 0.026 0.000 1.085 146 L CA 0.998 55.823 54.840 -0.026 0.000 0.755 146 L CB -0.750 41.328 42.059 0.031 0.000 0.904 146 L HN 0.219 nan 8.230 nan 0.000 0.435 147 L N -1.250 119.984 121.223 0.018 0.000 2.046 147 L HA -0.226 4.123 4.340 0.014 0.000 0.208 147 L C 2.390 179.266 176.870 0.010 0.000 1.077 147 L CA 1.126 55.988 54.840 0.036 0.000 0.747 147 L CB -0.082 42.025 42.059 0.082 0.000 0.896 147 L HN 0.015 nan 8.230 nan 0.000 0.432 148 V N 0.313 120.232 119.914 0.009 0.000 2.343 148 V HA -0.331 3.798 4.120 0.014 0.000 0.247 148 V C 2.355 178.377 176.094 -0.121 0.000 1.051 148 V CA 2.181 64.470 62.300 -0.018 0.000 1.036 148 V CB -0.419 31.428 31.823 0.041 0.000 0.654 148 V HN 0.405 nan 8.190 nan 0.000 0.451 149 I N -0.687 119.752 120.570 -0.218 0.000 2.226 149 I HA -0.260 3.919 4.170 0.014 0.000 0.245 149 I C 2.486 178.413 176.117 -0.318 0.000 1.100 149 I CA 1.693 62.804 61.300 -0.314 0.000 1.374 149 I CB -0.507 37.202 38.000 -0.484 0.000 1.057 149 I HN 0.359 nan 8.210 nan 0.000 0.413 150 H N 0.378 119.186 119.070 -0.437 0.000 2.293 150 H HA -0.084 4.480 4.556 0.013 0.000 0.300 150 H C 2.349 177.169 175.328 -0.846 0.000 1.082 150 H CA 1.666 57.307 56.048 -0.678 0.000 1.308 150 H CB -0.867 28.348 29.762 -0.911 0.000 1.375 150 H HN 0.295 nan 8.280 nan 0.000 0.495 151 G N 0.077 108.478 108.800 -0.665 0.000 2.446 151 G HA2 -0.290 3.678 3.960 0.014 0.000 0.217 151 G HA3 -0.290 3.678 3.960 0.014 0.000 0.217 151 G C 1.872 176.733 174.900 -0.065 0.000 1.168 151 G CA 1.126 46.085 45.100 -0.236 0.000 0.771 151 G HN 0.544 nan 8.290 nan 0.000 0.551 152 A N 0.250 123.020 122.820 -0.083 0.000 2.066 152 A HA 0.116 4.445 4.320 0.014 0.000 0.218 152 A C 2.374 179.944 177.584 -0.024 0.000 1.157 152 A CA 2.218 54.241 52.037 -0.023 0.000 0.670 152 A CB -0.505 18.481 19.000 -0.024 0.000 0.804 152 A HN 0.569 nan 8.150 nan 0.000 0.453 153 T N -2.713 111.787 114.554 -0.091 0.000 3.145 153 T HA 0.124 4.483 4.350 0.014 0.000 0.255 153 T C 0.308 174.973 174.700 -0.057 0.000 1.039 153 T CA -0.089 61.964 62.100 -0.079 0.000 0.928 153 T CB -0.286 68.496 68.868 -0.143 0.000 1.029 153 T HN 0.342 nan 8.240 nan 0.000 0.554 154 D N 1.580 121.969 120.400 -0.019 0.000 2.400 154 D HA 0.067 4.715 4.640 0.014 0.000 0.238 154 D C 1.082 177.409 176.300 0.045 0.000 1.157 154 D CA -0.003 54.041 54.000 0.072 0.000 0.889 154 D CB 1.078 42.016 40.800 0.230 0.000 1.199 154 D HN 0.131 nan 8.370 nan 0.000 0.436 155 K N 1.808 122.204 120.400 -0.006 0.000 2.074 155 K HA -0.191 4.138 4.320 0.014 0.000 0.209 155 K C 1.573 178.006 176.600 -0.279 0.000 1.048 155 K CA 1.541 57.701 56.287 -0.211 0.000 0.926 155 K CB -0.077 32.170 32.500 -0.422 0.000 0.713 155 K HN 0.430 nan 8.250 nan 0.000 0.444 156 F N 0.041 120.030 119.950 0.064 0.000 2.765 156 F HA 0.234 4.769 4.527 0.013 0.000 0.302 156 F C 0.677 176.512 175.800 0.059 0.000 1.111 156 F CA -0.559 57.475 58.000 0.057 0.000 1.359 156 F CB 0.323 39.355 39.000 0.053 0.000 1.097 156 F HN -0.090 nan 8.300 nan 0.000 0.577 157 A N 2.240 125.169 122.820 0.182 0.000 2.401 157 A HA 0.369 4.698 4.320 0.014 0.000 0.259 157 A C -2.014 175.646 177.584 0.127 0.000 1.103 157 A CA -1.357 50.761 52.037 0.136 0.000 0.789 157 A CB -0.496 18.567 19.000 0.105 0.000 1.035 157 A HN -0.037 nan 8.150 nan 0.000 0.491 158 P HA 0.274 nan 4.420 nan 0.000 0.268 158 P C -0.119 177.355 177.300 0.290 0.000 1.204 158 P CA 0.137 63.350 63.100 0.187 0.000 0.768 158 P CB 0.800 32.588 31.700 0.148 0.000 0.842 159 A N 2.401 125.355 122.820 0.224 0.000 2.425 159 A HA 0.493 4.822 4.320 0.014 0.000 0.249 159 A C 1.443 179.115 177.584 0.147 0.000 1.084 159 A CA 0.604 52.734 52.037 0.154 0.000 0.781 159 A CB -0.871 18.179 19.000 0.083 0.000 1.019 159 A HN 0.898 nan 8.150 nan 0.000 0.490 160 G N 0.345 109.199 108.800 0.090 0.000 2.232 160 G HA2 -0.251 3.717 3.960 0.014 0.000 0.226 160 G HA3 -0.251 3.717 3.960 0.014 0.000 0.226 160 G C 0.522 175.422 174.900 -0.001 0.000 0.996 160 G CA 0.620 45.722 45.100 0.004 0.000 0.626 160 G HN 0.678 nan 8.290 nan 0.000 0.509 161 F N 1.742 121.761 119.950 0.116 0.000 2.743 161 F HA 0.485 5.019 4.527 0.012 0.000 0.297 161 F C 2.712 178.528 175.800 0.027 0.000 1.131 161 F CA 1.249 59.316 58.000 0.111 0.000 1.426 161 F CB -0.017 39.036 39.000 0.089 0.000 1.116 161 F HN 0.331 nan 8.300 nan 0.000 0.583 162 A N 1.049 123.938 122.820 0.115 0.000 1.883 162 A HA -0.135 4.193 4.320 0.014 0.000 0.217 162 A C -0.160 177.369 177.584 -0.091 0.000 1.186 162 A CA 1.538 53.583 52.037 0.012 0.000 0.624 162 A CB -1.896 17.090 19.000 -0.023 0.000 0.822 162 A HN 0.185 nan 8.150 nan 0.000 0.444 163 P HA -0.159 nan 4.420 nan 0.000 0.216 163 P C 1.303 178.459 177.300 -0.240 0.000 1.150 163 P CA 1.054 63.882 63.100 -0.453 0.000 0.843 163 P CB -0.130 30.763 31.700 -1.344 0.000 0.787 164 I N -0.725 119.787 120.570 -0.098 0.000 2.163 164 I HA -0.231 3.948 4.170 0.014 0.000 0.240 164 I C 2.389 178.570 176.117 0.106 0.000 1.081 164 I CA 1.484 62.850 61.300 0.110 0.000 1.353 164 I CB -0.920 37.235 38.000 0.259 0.000 1.054 164 I HN -0.100 nan 8.210 nan 0.000 0.407 165 A N 0.880 123.760 122.820 0.099 0.000 1.908 165 A HA -0.183 4.146 4.320 0.014 0.000 0.218 165 A C 2.311 179.950 177.584 0.091 0.000 1.181 165 A CA 1.677 53.766 52.037 0.087 0.000 0.627 165 A CB -0.788 18.252 19.000 0.067 0.000 0.818 165 A HN 0.407 nan 8.150 nan 0.000 0.445 166 I N -1.014 119.594 120.570 0.064 0.000 2.277 166 I HA -0.087 4.092 4.170 0.014 0.000 0.243 166 I C 2.715 178.975 176.117 0.238 0.000 1.094 166 I CA 0.945 62.304 61.300 0.098 0.000 1.393 166 I CB -0.625 37.362 38.000 -0.022 0.000 1.078 166 I HN 0.392 nan 8.210 nan 0.000 0.417 167 G N 1.157 110.058 108.800 0.169 0.000 2.422 167 G HA2 -0.164 3.804 3.960 0.014 0.000 0.218 167 G HA3 -0.164 3.804 3.960 0.014 0.000 0.218 167 G C 1.692 176.700 174.900 0.181 0.000 1.146 167 G CA 0.429 45.647 45.100 0.197 0.000 0.769 167 G HN 0.246 nan 8.290 nan 0.000 0.547 168 L N 0.534 121.846 121.223 0.149 0.000 2.217 168 L HA 0.065 4.414 4.340 0.014 0.000 0.211 168 L C 3.315 180.252 176.870 0.111 0.000 1.107 168 L CA 0.650 55.563 54.840 0.122 0.000 0.783 168 L CB -0.324 41.799 42.059 0.107 0.000 0.919 168 L HN 0.297 nan 8.230 nan 0.000 0.442 169 A N 0.201 123.116 122.820 0.157 0.000 1.933 169 A HA -0.206 4.123 4.320 0.014 0.000 0.218 169 A C 2.204 179.832 177.584 0.074 0.000 1.175 169 A CA 1.414 53.551 52.037 0.166 0.000 0.628 169 A CB -0.518 18.666 19.000 0.306 0.000 0.814 169 A HN 0.297 nan 8.150 nan 0.000 0.444 170 L N -0.372 120.909 121.223 0.098 0.000 2.056 170 L HA -0.086 4.262 4.340 0.014 0.000 0.207 170 L C 2.523 179.384 176.870 -0.015 0.000 1.078 170 L CA 2.626 57.418 54.840 -0.079 0.000 0.749 170 L CB -1.088 41.004 42.059 0.055 0.000 0.901 170 L HN 0.367 nan 8.230 nan 0.000 0.433 171 T N -0.162 114.429 114.554 0.062 0.000 2.684 171 T HA -0.219 4.140 4.350 0.014 0.000 0.267 171 T C 1.803 176.453 174.700 -0.083 0.000 1.036 171 T CA 1.777 63.900 62.100 0.039 0.000 1.148 171 T CB -0.444 68.471 68.868 0.078 0.000 0.863 171 T HN 0.318 nan 8.240 nan 0.000 0.436 172 L N 1.224 122.408 121.223 -0.066 0.000 1.990 172 L HA -0.060 4.288 4.340 0.014 0.000 0.213 172 L C 2.184 178.924 176.870 -0.217 0.000 1.072 172 L CA 1.665 56.447 54.840 -0.096 0.000 0.755 172 L CB -0.822 41.212 42.059 -0.042 0.000 0.889 172 L HN 0.290 nan 8.230 nan 0.000 0.432 173 I N -0.161 120.238 120.570 -0.284 0.000 2.194 173 I HA -0.290 3.889 4.170 0.014 0.000 0.246 173 I C 2.482 178.119 176.117 -0.800 0.000 1.093 173 I CA 1.496 62.533 61.300 -0.437 0.000 1.355 173 I CB -1.114 36.624 38.000 -0.436 0.000 1.046 173 I HN 0.497 nan 8.210 nan 0.000 0.413 174 G N 0.758 108.871 108.800 -1.145 0.000 2.422 174 G HA2 -0.192 3.776 3.960 0.014 0.000 0.218 174 G HA3 -0.192 3.776 3.960 0.014 0.000 0.218 174 G C 1.675 176.239 174.900 -0.561 0.000 1.146 174 G CA 0.465 44.705 45.100 -1.434 0.000 0.769 174 G HN 0.306 nan 8.290 nan 0.000 0.547 175 L N -0.136 120.895 121.223 -0.319 0.000 2.201 175 L HA 0.063 4.412 4.340 0.014 0.000 0.212 175 L C 2.653 179.432 176.870 -0.153 0.000 1.105 175 L CA 0.471 55.221 54.840 -0.149 0.000 0.775 175 L CB -0.211 41.798 42.059 -0.082 0.000 0.913 175 L HN 0.234 nan 8.230 nan 0.000 0.440 176 I N -1.166 119.269 120.570 -0.226 0.000 2.494 176 I HA -0.149 4.029 4.170 0.014 0.000 0.250 176 I C 2.405 178.388 176.117 -0.223 0.000 1.112 176 I CA 1.291 62.479 61.300 -0.186 0.000 1.438 176 I CB -0.084 37.810 38.000 -0.178 0.000 1.111 176 I HN 0.222 nan 8.210 nan 0.000 0.431 177 S N -0.115 115.396 115.700 -0.314 0.000 2.505 177 S HA 0.220 4.698 4.470 0.014 0.000 0.216 177 S C 1.838 176.274 174.600 -0.273 0.000 1.018 177 S CA -0.281 57.749 58.200 -0.282 0.000 0.911 177 S CB -0.360 62.680 63.200 -0.266 0.000 0.818 177 S HN 0.277 nan 8.310 nan 0.000 0.497 178 I N 2.621 122.984 120.570 -0.345 0.000 2.145 178 I HA -0.123 4.056 4.170 0.014 0.000 0.244 178 I C -0.935 174.952 176.117 -0.383 0.000 1.075 178 I CA 1.451 62.496 61.300 -0.424 0.000 1.332 178 I CB -1.266 36.245 38.000 -0.815 0.000 1.033 178 I HN 0.280 nan 8.210 nan 0.000 0.410 179 P HA -0.073 nan 4.420 nan 0.000 0.223 179 P C 1.691 178.968 177.300 -0.039 0.000 1.151 179 P CA 0.962 64.019 63.100 -0.072 0.000 0.787 179 P CB 0.080 31.831 31.700 0.086 0.000 0.788 180 V N -0.747 119.037 119.914 -0.216 0.000 2.426 180 V HA -0.074 4.055 4.120 0.014 0.000 0.242 180 V C 2.031 178.117 176.094 -0.013 0.000 1.036 180 V CA 2.404 64.544 62.300 -0.266 0.000 1.044 180 V CB -1.571 29.974 31.823 -0.463 0.000 0.688 180 V HN 0.241 nan 8.190 nan 0.000 0.462 181 T N -4.829 109.720 114.554 -0.008 0.000 3.058 181 T HA 0.225 4.583 4.350 0.014 0.000 0.278 181 T C 0.769 175.451 174.700 -0.031 0.000 0.974 181 T CA 0.334 62.492 62.100 0.098 0.000 0.893 181 T CB -0.088 68.921 68.868 0.234 0.000 1.138 181 T HN 0.258 nan 8.240 nan 0.000 0.529 182 N N 1.042 119.692 118.700 -0.083 0.000 2.753 182 N HA -0.196 4.552 4.740 0.014 0.000 0.251 182 N C -0.289 175.140 175.510 -0.136 0.000 1.097 182 N CA 1.133 54.104 53.050 -0.132 0.000 0.786 182 N CB -1.815 36.625 38.487 -0.078 0.000 1.137 182 N HN 0.778 nan 8.380 nan 0.000 0.566 183 F N -1.182 118.586 119.950 -0.302 0.000 2.174 183 F HA -0.182 4.351 4.527 0.010 0.000 0.496 183 F C 0.601 176.152 175.800 -0.415 0.000 1.258 183 F CA 0.833 58.612 58.000 -0.368 0.000 1.597 183 F CB -1.512 37.210 39.000 -0.464 0.000 2.532 183 F HN 0.083 nan 8.300 nan 0.000 0.732 184 S N 3.974 119.631 115.700 -0.071 0.000 3.226 184 S HA 0.328 4.806 4.470 0.014 0.000 0.195 184 S C 1.641 176.158 174.600 -0.138 0.000 0.793 184 S CA 1.945 60.012 58.200 -0.221 0.000 0.816 184 S CB -0.349 62.760 63.200 -0.152 0.000 0.847 184 S HN 2.098 nan 8.310 nan 0.000 0.630 185 V N 1.448 121.353 119.914 -0.016 0.000 3.301 185 V HA -0.158 3.970 4.120 0.014 0.000 0.170 185 V C -0.557 175.511 176.094 -0.043 0.000 0.500 185 V CA 1.631 63.915 62.300 -0.027 0.000 1.096 185 V CB -2.760 29.009 31.823 -0.089 0.000 1.244 185 V HN 0.705 nan 8.190 nan 0.000 1.071 186 N N -0.187 118.456 118.700 -0.095 0.000 2.812 186 N HA 0.409 5.157 4.740 0.014 0.000 0.262 186 N C -1.999 173.368 175.510 -0.240 0.000 1.241 186 N CA -1.028 51.947 53.050 -0.125 0.000 0.854 186 N CB 2.122 40.560 38.487 -0.081 0.000 1.506 186 N HN 0.122 nan 8.380 nan 0.000 0.576 187 P HA 0.043 nan 4.420 nan 0.000 0.223 187 P C 0.965 177.905 177.300 -0.601 0.000 1.151 187 P CA 0.817 63.375 63.100 -0.904 0.000 0.787 187 P CB 0.382 30.825 31.700 -2.095 0.000 0.788 188 A N 0.247 122.875 122.820 -0.320 0.000 1.929 188 A HA -0.149 4.179 4.320 0.014 0.000 0.216 188 A C 2.420 180.002 177.584 -0.003 0.000 1.176 188 A CA 1.013 53.027 52.037 -0.038 0.000 0.628 188 A CB -1.011 18.017 19.000 0.045 0.000 0.816 188 A HN -0.027 nan 8.150 nan 0.000 0.444 189 R N 0.321 120.790 120.500 -0.052 0.000 2.096 189 R HA -0.074 4.274 4.340 0.014 0.000 0.235 189 R C 1.976 178.235 176.300 -0.069 0.000 1.127 189 R CA 1.935 58.008 56.100 -0.045 0.000 0.968 189 R CB -0.511 29.745 30.300 -0.074 0.000 0.861 189 R HN 0.458 nan 8.270 nan 0.000 0.440 190 S N -0.076 115.557 115.700 -0.111 0.000 2.371 190 S HA -0.063 4.415 4.470 0.014 0.000 0.224 190 S C 1.847 176.470 174.600 0.039 0.000 1.029 190 S CA 1.727 59.870 58.200 -0.094 0.000 0.978 190 S CB -0.166 62.964 63.200 -0.117 0.000 0.833 190 S HN 0.462 nan 8.310 nan 0.000 0.466 191 T N 2.548 117.177 114.554 0.124 0.000 2.777 191 T HA -0.019 4.339 4.350 0.014 0.000 0.266 191 T C 2.168 176.971 174.700 0.172 0.000 1.040 191 T CA 1.146 63.385 62.100 0.232 0.000 1.141 191 T CB -0.539 68.565 68.868 0.393 0.000 0.868 191 T HN 0.439 nan 8.240 nan 0.000 0.444 192 A N 1.506 124.420 122.820 0.156 0.000 1.892 192 A HA -0.119 4.209 4.320 0.014 0.000 0.218 192 A C 2.624 180.387 177.584 0.298 0.000 1.188 192 A CA 2.285 54.443 52.037 0.202 0.000 0.631 192 A CB -0.972 18.114 19.000 0.144 0.000 0.822 192 A HN 0.517 nan 8.150 nan 0.000 0.447 193 V N -3.367 116.676 119.914 0.216 0.000 2.992 193 V HA 0.313 4.441 4.120 0.014 0.000 0.250 193 V C 2.498 178.758 176.094 0.275 0.000 1.090 193 V CA 1.008 63.508 62.300 0.333 0.000 1.101 193 V CB -1.125 30.753 31.823 0.093 0.000 0.743 193 V HN 0.506 nan 8.190 nan 0.000 0.468 194 A N 1.480 124.357 122.820 0.096 0.000 1.917 194 A HA -0.164 4.164 4.320 0.014 0.000 0.219 194 A C 2.170 179.729 177.584 -0.043 0.000 1.182 194 A CA 2.459 54.483 52.037 -0.022 0.000 0.633 194 A CB -0.791 18.212 19.000 0.006 0.000 0.819 194 A HN 0.574 nan 8.150 nan 0.000 0.448 195 I N -1.932 118.623 120.570 -0.026 0.000 2.264 195 I HA -0.280 3.898 4.170 0.014 0.000 0.248 195 I C 2.113 177.985 176.117 -0.408 0.000 1.111 195 I CA 1.509 62.671 61.300 -0.229 0.000 1.382 195 I CB -0.333 37.475 38.000 -0.319 0.000 1.060 195 I HN 0.345 nan 8.210 nan 0.000 0.418 196 F N -0.360 119.546 119.950 -0.073 0.000 2.473 196 F HA -0.063 4.473 4.527 0.015 0.000 0.294 196 F C 2.604 178.298 175.800 -0.176 0.000 1.103 196 F CA 0.601 58.474 58.000 -0.211 0.000 1.442 196 F CB -0.458 38.355 39.000 -0.310 0.000 1.097 196 F HN 0.019 nan 8.300 nan 0.000 0.547 197 Q N 0.862 120.689 119.800 0.046 0.000 2.020 197 Q HA -0.095 4.253 4.340 0.014 0.000 0.202 197 Q C 2.104 177.975 176.000 -0.214 0.000 0.982 197 Q CA 1.866 57.596 55.803 -0.123 0.000 0.838 197 Q CB -0.570 27.976 28.738 -0.320 0.000 0.899 197 Q HN 0.517 nan 8.270 nan 0.000 0.423 198 G N -1.619 107.045 108.800 -0.227 0.000 2.225 198 G HA2 -0.266 3.703 3.960 0.014 0.000 0.254 198 G HA3 -0.266 3.703 3.960 0.014 0.000 0.254 198 G C 0.573 175.374 174.900 -0.166 0.000 0.988 198 G CA 0.958 45.947 45.100 -0.185 0.000 0.625 198 G HN 0.764 nan 8.290 nan 0.000 0.527 199 G N -0.322 108.337 108.800 -0.236 0.000 2.851 199 G HA2 0.434 4.403 3.960 0.014 0.000 0.208 199 G HA3 0.434 4.403 3.960 0.014 0.000 0.208 199 G C 1.412 176.211 174.900 -0.168 0.000 1.894 199 G CA 0.705 45.712 45.100 -0.154 0.000 0.732 199 G HN 0.698 nan 8.290 nan 0.000 0.802 200 W N 1.387 122.612 121.300 -0.125 0.000 2.350 200 W HA 0.058 4.725 4.660 0.011 0.000 0.289 200 W C 2.010 178.424 176.519 -0.176 0.000 1.215 200 W CA 1.403 58.611 57.345 -0.228 0.000 1.236 200 W CB -1.092 27.970 29.460 -0.664 0.000 1.130 200 W HN 0.323 nan 8.180 nan 0.000 0.541 201 A N 2.014 124.412 122.820 -0.702 0.000 1.940 201 A HA -0.133 4.196 4.320 0.014 0.000 0.219 201 A C 2.301 179.843 177.584 -0.069 0.000 1.176 201 A CA 2.000 53.743 52.037 -0.489 0.000 0.631 201 A CB -1.068 17.452 19.000 -0.800 0.000 0.814 201 A HN 0.382 nan 8.150 nan 0.000 0.446 202 L N -0.675 120.501 121.223 -0.077 0.000 2.141 202 L HA -0.165 4.184 4.340 0.014 0.000 0.209 202 L C 2.442 179.406 176.870 0.156 0.000 1.094 202 L CA 1.361 56.227 54.840 0.044 0.000 0.763 202 L CB -0.549 41.507 42.059 -0.005 0.000 0.908 202 L HN 0.495 nan 8.230 nan 0.000 0.437 203 E N -0.207 120.093 120.200 0.167 0.000 2.208 203 E HA -0.182 4.177 4.350 0.014 0.000 0.193 203 E C 1.688 178.530 176.600 0.404 0.000 0.988 203 E CA 0.714 57.270 56.400 0.259 0.000 0.828 203 E CB 0.029 29.860 29.700 0.219 0.000 0.763 203 E HN 0.607 nan 8.360 nan 0.000 0.478 204 Q N 0.130 120.130 119.800 0.334 0.000 2.282 204 Q HA 0.065 4.413 4.340 0.014 0.000 0.206 204 Q C 1.835 177.998 176.000 0.270 0.000 0.878 204 Q CA -0.213 55.761 55.803 0.285 0.000 0.944 204 Q CB 0.324 29.144 28.738 0.136 0.000 1.100 204 Q HN 0.122 nan 8.270 nan 0.000 0.509 205 L N 1.968 123.417 121.223 0.376 0.000 2.043 205 L HA -0.193 4.155 4.340 0.014 0.000 0.212 205 L C 2.137 179.304 176.870 0.495 0.000 1.075 205 L CA 1.826 56.937 54.840 0.451 0.000 0.752 205 L CB -0.803 41.486 42.059 0.384 0.000 0.891 205 L HN 0.529 nan 8.230 nan 0.000 0.432 206 W N -1.015 120.524 121.300 0.398 0.000 2.305 206 W HA -0.346 4.324 4.660 0.017 0.000 0.308 206 W C 2.182 178.905 176.519 0.341 0.000 1.226 206 W CA 1.316 58.863 57.345 0.336 0.000 1.253 206 W CB -1.894 27.693 29.460 0.212 0.000 1.146 206 W HN 0.290 nan 8.180 nan 0.000 0.507 207 F N 1.146 120.365 119.950 -1.218 0.000 2.126 207 F HA -0.165 4.369 4.527 0.013 0.000 0.299 207 F C 1.795 177.165 175.800 -0.716 0.000 1.096 207 F CA 2.045 59.236 58.000 -1.348 0.000 1.255 207 F CB -0.688 37.421 39.000 -1.484 0.000 0.997 207 F HN -0.267 nan 8.300 nan 0.000 0.479 208 F N -2.209 117.780 119.950 0.066 0.000 2.732 208 F HA 0.081 4.617 4.527 0.016 0.000 0.303 208 F C 0.988 176.708 175.800 -0.132 0.000 1.110 208 F CA -0.207 57.791 58.000 -0.002 0.000 1.355 208 F CB -0.801 38.224 39.000 0.041 0.000 1.081 208 F HN -0.009 nan 8.300 nan 0.000 0.565 209 W N -1.087 120.275 121.300 0.103 0.000 2.633 209 W HA 0.044 4.714 4.660 0.017 0.000 0.295 209 W C 2.198 178.731 176.519 0.024 0.000 1.133 209 W CA 0.823 58.224 57.345 0.095 0.000 1.490 209 W CB -0.839 28.703 29.460 0.137 0.000 1.127 209 W HN -0.353 nan 8.180 nan 0.000 0.538 210 V N 0.160 120.205 119.914 0.217 0.000 2.261 210 V HA -0.295 3.833 4.120 0.014 0.000 0.246 210 V C 1.878 177.928 176.094 -0.072 0.000 1.047 210 V CA 1.846 64.207 62.300 0.101 0.000 1.015 210 V CB -1.314 30.594 31.823 0.142 0.000 0.642 210 V HN 0.009 nan 8.190 nan 0.000 0.446 211 V N 0.307 120.032 119.914 -0.315 0.000 2.270 211 V HA -0.129 3.999 4.120 0.014 0.000 0.245 211 V C 0.079 176.070 176.094 -0.172 0.000 1.043 211 V CA 2.428 64.504 62.300 -0.374 0.000 1.014 211 V CB -1.938 29.424 31.823 -0.769 0.000 0.645 211 V HN 0.514 nan 8.190 nan 0.000 0.447 212 P HA -0.102 nan 4.420 nan 0.000 0.218 212 P C 1.790 179.091 177.300 0.001 0.000 1.149 212 P CA 1.475 64.553 63.100 -0.036 0.000 0.817 212 P CB -0.013 31.671 31.700 -0.026 0.000 0.785 213 I N -1.202 119.377 120.570 0.015 0.000 2.163 213 I HA -0.198 3.980 4.170 0.014 0.000 0.240 213 I C 2.226 178.383 176.117 0.067 0.000 1.081 213 I CA 1.308 62.649 61.300 0.070 0.000 1.353 213 I CB -0.836 37.242 38.000 0.130 0.000 1.054 213 I HN -0.206 nan 8.210 nan 0.000 0.407 214 V N 1.132 121.069 119.914 0.039 0.000 2.392 214 V HA -0.258 3.870 4.120 0.014 0.000 0.249 214 V C 2.515 178.622 176.094 0.021 0.000 1.059 214 V CA 2.236 64.556 62.300 0.033 0.000 1.051 214 V CB -1.379 30.445 31.823 0.002 0.000 0.658 214 V HN 0.614 nan 8.190 nan 0.000 0.455 215 G N -0.256 108.547 108.800 0.004 0.000 2.402 215 G HA2 -0.122 3.847 3.960 0.014 0.000 0.216 215 G HA3 -0.122 3.847 3.960 0.014 0.000 0.216 215 G C 1.603 176.523 174.900 0.033 0.000 1.162 215 G CA 0.854 45.959 45.100 0.009 0.000 0.777 215 G HN 0.583 nan 8.290 nan 0.000 0.539 216 G N 0.818 109.650 108.800 0.053 0.000 2.403 216 G HA2 -0.080 3.888 3.960 0.014 0.000 0.216 216 G HA3 -0.080 3.888 3.960 0.014 0.000 0.216 216 G C 1.762 176.697 174.900 0.059 0.000 1.154 216 G CA 0.618 45.758 45.100 0.066 0.000 0.784 216 G HN 0.427 nan 8.290 nan 0.000 0.538 217 I N 0.527 121.143 120.570 0.076 0.000 2.127 217 I HA -0.195 3.983 4.170 0.014 0.000 0.241 217 I C 2.660 178.783 176.117 0.011 0.000 1.075 217 I CA 1.012 62.356 61.300 0.073 0.000 1.334 217 I CB -0.223 37.847 38.000 0.117 0.000 1.040 217 I HN 0.131 nan 8.210 nan 0.000 0.405 218 I N 0.658 121.233 120.570 0.009 0.000 2.208 218 I HA -0.253 3.925 4.170 0.014 0.000 0.245 218 I C 2.659 178.755 176.117 -0.036 0.000 1.097 218 I CA 1.747 63.039 61.300 -0.013 0.000 1.363 218 I CB -0.859 37.137 38.000 -0.005 0.000 1.051 218 I HN 0.287 nan 8.210 nan 0.000 0.413 219 G N 0.334 109.117 108.800 -0.029 0.000 2.459 219 G HA2 -0.221 3.747 3.960 0.014 0.000 0.217 219 G HA3 -0.221 3.747 3.960 0.014 0.000 0.217 219 G C 1.734 176.534 174.900 -0.167 0.000 1.183 219 G CA 0.885 45.953 45.100 -0.052 0.000 0.776 219 G HN 0.500 nan 8.290 nan 0.000 0.552 220 G N 0.937 109.600 108.800 -0.228 0.000 2.491 220 G HA2 -0.206 3.762 3.960 0.014 0.000 0.218 220 G HA3 -0.206 3.762 3.960 0.014 0.000 0.218 220 G C 1.841 176.570 174.900 -0.286 0.000 1.180 220 G CA 0.906 45.722 45.100 -0.472 0.000 0.774 220 G HN 0.422 nan 8.290 nan 0.000 0.562 221 L N 0.029 121.162 121.223 -0.151 0.000 2.083 221 L HA -0.042 4.306 4.340 0.014 0.000 0.209 221 L C 2.871 179.687 176.870 -0.090 0.000 1.083 221 L CA 0.584 55.358 54.840 -0.109 0.000 0.752 221 L CB -0.350 41.661 42.059 -0.079 0.000 0.899 221 L HN 0.221 nan 8.230 nan 0.000 0.433 222 I N -1.452 119.069 120.570 -0.081 0.000 2.142 222 I HA -0.360 3.818 4.170 0.014 0.000 0.240 222 I C 2.538 178.615 176.117 -0.068 0.000 1.078 222 I CA 1.611 62.874 61.300 -0.062 0.000 1.343 222 I CB -0.323 37.655 38.000 -0.037 0.000 1.046 222 I HN 0.154 nan 8.210 nan 0.000 0.405 223 Y N 1.405 121.596 120.300 -0.181 0.000 2.114 223 Y HA -0.293 4.265 4.550 0.014 0.000 0.284 223 Y C 2.869 178.708 175.900 -0.101 0.000 1.143 223 Y CA 1.818 59.829 58.100 -0.149 0.000 1.135 223 Y CB -0.226 38.099 38.460 -0.224 0.000 0.980 223 Y HN -0.044 nan 8.280 nan 0.000 0.499 224 R N -0.459 120.061 120.500 0.035 0.000 2.080 224 R HA -0.174 4.175 4.340 0.014 0.000 0.236 224 R C 2.200 178.465 176.300 -0.058 0.000 1.137 224 R CA 2.363 58.474 56.100 0.019 0.000 0.943 224 R CB -0.635 29.663 30.300 -0.002 0.000 0.846 224 R HN 0.533 nan 8.270 nan 0.000 0.431 225 T N -2.182 112.327 114.554 -0.076 0.000 3.043 225 T HA 0.059 4.417 4.350 0.014 0.000 0.263 225 T C 1.759 176.402 174.700 -0.094 0.000 1.094 225 T CA 0.670 62.724 62.100 -0.075 0.000 1.127 225 T CB 0.128 68.958 68.868 -0.064 0.000 0.905 225 T HN 0.248 nan 8.240 nan 0.000 0.490 226 L N -1.250 119.895 121.223 -0.129 0.000 2.766 226 L HA 0.467 4.815 4.340 0.014 0.000 0.241 226 L C 2.075 178.831 176.870 -0.191 0.000 1.080 226 L CA 0.075 54.836 54.840 -0.132 0.000 0.909 226 L CB 0.092 42.090 42.059 -0.103 0.000 1.277 226 L HN 0.139 nan 8.230 nan 0.000 0.510 227 L N -0.825 120.201 121.223 -0.327 0.000 2.445 227 L HA 0.199 4.547 4.340 0.014 0.000 0.207 227 L C 1.277 177.853 176.870 -0.490 0.000 1.053 227 L CA 0.159 54.725 54.840 -0.456 0.000 0.841 227 L CB 0.271 41.935 42.059 -0.658 0.000 1.074 227 L HN 0.132 nan 8.230 nan 0.000 0.479 228 E N 0.000 119.857 120.200 -0.572 0.000 2.725 228 E HA 0.000 4.358 4.350 0.014 0.000 0.291 228 E CA 0.000 56.254 56.400 -0.244 0.000 0.976 228 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 228 E HN 0.000 nan 8.360 nan 0.000 0.440