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 3gok_1_K DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGD QAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS NXXXXISPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.921 175.800 0.202 0.000 0.967 46 F CA 0.000 58.083 58.000 0.139 0.000 1.383 46 F CB 0.000 39.045 39.000 0.075 0.000 1.145 47 H N 3.662 122.679 119.070 -0.089 0.000 2.724 47 H HA 0.586 5.142 4.556 -0.001 0.000 0.278 47 H C -0.418 174.874 175.328 -0.060 0.000 1.159 47 H CA -0.517 55.516 56.048 -0.024 0.000 1.254 47 H CB 0.854 30.592 29.762 -0.041 0.000 1.412 47 H HN 0.302 nan 8.280 nan 0.000 0.488 48 V N 0.744 120.741 119.914 0.139 0.000 2.547 48 V HA 0.593 4.712 4.120 -0.001 0.000 0.299 48 V C -0.117 176.031 176.094 0.090 0.000 1.040 48 V CA -0.998 61.366 62.300 0.107 0.000 0.913 48 V CB 2.141 34.063 31.823 0.165 0.000 0.992 48 V HN 0.333 nan 8.190 nan 0.000 0.449 49 K N 2.520 122.966 120.400 0.076 0.000 2.203 49 K HA 0.522 4.842 4.320 -0.001 0.000 0.251 49 K C 0.183 176.850 176.600 0.110 0.000 0.944 49 K CA -0.250 56.075 56.287 0.063 0.000 0.829 49 K CB 2.084 34.593 32.500 0.015 0.000 1.125 49 K HN 1.068 nan 8.250 nan 0.000 0.430 50 S N 0.073 115.857 115.700 0.139 0.000 2.579 50 S HA 0.315 4.785 4.470 -0.001 0.000 0.275 50 S C 0.673 175.485 174.600 0.353 0.000 1.345 50 S CA -0.453 57.864 58.200 0.196 0.000 1.031 50 S CB 0.821 64.124 63.200 0.171 0.000 0.892 50 S HN 0.626 nan 8.310 nan 0.000 0.529 51 G N 0.203 109.165 108.800 0.270 0.000 2.543 51 G HA2 0.492 4.451 3.960 -0.001 0.000 0.290 51 G HA3 0.492 4.451 3.960 -0.001 0.000 0.290 51 G C -0.788 174.132 174.900 0.034 0.000 1.310 51 G CA -0.969 44.313 45.100 0.303 0.000 1.025 51 G HN 0.791 nan 8.290 nan 0.000 0.502 52 L N -0.143 120.830 121.223 -0.417 0.000 2.278 52 L HA 0.445 4.785 4.340 -0.001 0.000 0.287 52 L C 0.054 176.620 176.870 -0.507 0.000 1.072 52 L CA -0.531 53.721 54.840 -0.980 0.000 0.819 52 L CB 1.205 42.460 42.059 -1.340 0.000 1.176 52 L HN 0.435 nan 8.230 nan 0.000 0.435 53 Q N 5.276 124.814 119.800 -0.437 0.000 2.360 53 Q HA 0.400 4.739 4.340 -0.001 0.000 0.254 53 Q C -0.949 174.859 176.000 -0.320 0.000 0.975 53 Q CA -0.239 55.392 55.803 -0.287 0.000 0.912 53 Q CB 0.635 29.253 28.738 -0.200 0.000 1.212 53 Q HN 0.630 nan 8.270 nan 0.000 0.452 54 I N 4.429 124.836 120.570 -0.272 0.000 2.436 54 I HA 0.125 4.295 4.170 -0.001 0.000 0.289 54 I C 0.435 176.405 176.117 -0.245 0.000 1.083 54 I CA -0.192 60.950 61.300 -0.263 0.000 1.372 54 I CB 0.435 38.320 38.000 -0.192 0.000 1.408 54 I HN 0.513 nan 8.210 nan 0.000 0.516 55 K N 6.205 126.391 120.400 -0.357 0.000 2.298 55 K HA 0.145 4.464 4.320 -0.001 0.000 0.280 55 K C 0.715 177.224 176.600 -0.152 0.000 1.032 55 K CA -0.464 55.621 56.287 -0.337 0.000 0.958 55 K CB 1.498 33.574 32.500 -0.707 0.000 0.978 55 K HN 0.397 nan 8.250 nan 0.000 0.472 56 K N 1.242 121.614 120.400 -0.046 0.000 2.370 56 K HA 0.008 4.327 4.320 -0.001 0.000 0.194 56 K C 0.626 177.277 176.600 0.084 0.000 1.070 56 K CA 0.245 56.544 56.287 0.020 0.000 0.998 56 K CB 0.038 32.535 32.500 -0.005 0.000 0.911 56 K HN 0.743 nan 8.250 nan 0.000 0.533 57 N N 1.559 120.323 118.700 0.108 0.000 2.371 57 N HA 0.012 4.751 4.740 -0.001 0.000 0.243 57 N C -0.212 175.402 175.510 0.173 0.000 1.287 57 N CA 0.050 53.175 53.050 0.124 0.000 0.911 57 N CB 0.664 39.218 38.487 0.112 0.000 1.142 57 N HN -0.124 nan 8.380 nan 0.000 0.451 58 A N 1.137 124.012 122.820 0.092 0.000 2.511 58 A HA 0.093 4.413 4.320 -0.001 0.000 0.242 58 A C 1.491 179.052 177.584 -0.038 0.000 1.069 58 A CA -0.542 51.517 52.037 0.037 0.000 0.763 58 A CB -0.267 18.745 19.000 0.020 0.000 1.001 58 A HN 0.854 nan 8.150 nan 0.000 0.498 59 I N 2.579 123.025 120.570 -0.206 0.000 2.394 59 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 59 I C 1.900 177.897 176.117 -0.200 0.000 1.136 59 I CA 1.722 62.703 61.300 -0.530 0.000 1.425 59 I CB -0.059 37.498 38.000 -0.738 0.000 1.079 59 I HN 0.831 nan 8.210 nan 0.000 0.425 60 I N -2.294 118.217 120.570 -0.097 0.000 3.001 60 I HA -0.143 4.027 4.170 -0.001 0.000 0.268 60 I C 1.413 177.524 176.117 -0.011 0.000 1.267 60 I CA 0.867 62.151 61.300 -0.027 0.000 1.472 60 I CB -0.708 37.284 38.000 -0.013 0.000 1.089 60 I HN 0.056 nan 8.210 nan 0.000 0.468 61 D N 2.038 122.429 120.400 -0.015 0.000 2.144 61 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 61 D C 1.540 177.818 176.300 -0.036 0.000 0.984 61 D CA 1.376 55.371 54.000 -0.008 0.000 0.834 61 D CB -0.104 40.705 40.800 0.015 0.000 0.955 61 D HN 0.519 nan 8.370 nan 0.000 0.465 62 D N -1.831 118.531 120.400 -0.064 0.000 2.455 62 D HA 0.044 4.684 4.640 -0.001 0.000 0.228 62 D C -0.062 175.984 176.300 -0.423 0.000 1.070 62 D CA 0.230 54.096 54.000 -0.225 0.000 0.881 62 D CB 0.693 41.372 40.800 -0.203 0.000 1.087 62 D HN 0.224 nan 8.370 nan 0.000 0.498 63 Y N 0.358 120.624 120.300 -0.057 0.000 2.512 63 Y HA 0.345 4.895 4.550 -0.001 0.000 0.348 63 Y C 0.139 176.047 175.900 0.013 0.000 0.990 63 Y CA -1.160 56.932 58.100 -0.013 0.000 1.033 63 Y CB 1.926 40.343 38.460 -0.072 0.000 1.259 63 Y HN -0.449 nan 8.280 nan 0.000 0.461 64 K N 1.679 122.230 120.400 0.252 0.000 2.248 64 K HA 0.587 4.907 4.320 -0.001 0.000 0.281 64 K C -1.585 175.144 176.600 0.214 0.000 1.054 64 K CA -0.396 56.013 56.287 0.203 0.000 0.903 64 K CB 0.695 33.329 32.500 0.223 0.000 1.077 64 K HN 0.516 nan 8.250 nan 0.000 0.474 65 V N 5.346 125.331 119.914 0.118 0.000 2.318 65 V HA 0.123 4.243 4.120 -0.001 0.000 0.271 65 V C 0.596 176.736 176.094 0.077 0.000 1.030 65 V CA -0.679 61.657 62.300 0.060 0.000 0.844 65 V CB 0.557 32.369 31.823 -0.019 0.000 1.015 65 V HN 1.010 nan 8.190 nan 0.000 0.460 66 T N 1.674 116.293 114.554 0.109 0.000 2.732 66 T HA 0.242 4.591 4.350 -0.001 0.000 0.287 66 T C 0.872 175.601 174.700 0.048 0.000 0.993 66 T CA 0.134 62.300 62.100 0.110 0.000 0.966 66 T CB 1.383 70.364 68.868 0.187 0.000 1.047 66 T HN 0.727 nan 8.240 nan 0.000 0.527 67 S N -1.019 114.711 115.700 0.050 0.000 2.664 67 S HA 0.199 4.668 4.470 -0.001 0.000 0.245 67 S C 0.304 174.923 174.600 0.032 0.000 1.019 67 S CA -0.688 57.529 58.200 0.029 0.000 0.996 67 S CB -0.380 62.838 63.200 0.030 0.000 0.878 67 S HN 0.840 nan 8.310 nan 0.000 0.493 68 Q N 2.054 121.878 119.800 0.041 0.000 2.281 68 Q HA 0.266 4.605 4.340 -0.001 0.000 0.267 68 Q C -0.816 175.196 176.000 0.020 0.000 1.053 68 Q CA -0.179 55.646 55.803 0.038 0.000 0.905 68 Q CB 0.655 29.425 28.738 0.054 0.000 1.195 68 Q HN 0.338 nan 8.270 nan 0.000 0.398 69 V N 7.033 126.960 119.914 0.022 0.000 2.479 69 V HA -0.043 4.077 4.120 -0.001 0.000 0.281 69 V C 1.067 177.173 176.094 0.020 0.000 1.031 69 V CA 0.433 62.744 62.300 0.019 0.000 1.038 69 V CB 0.821 32.659 31.823 0.024 0.000 0.981 69 V HN 0.873 nan 8.190 nan 0.000 0.478 70 L N 4.423 125.655 121.223 0.015 0.000 2.616 70 L HA 0.504 4.844 4.340 -0.001 0.000 0.229 70 L C 0.923 177.811 176.870 0.030 0.000 1.110 70 L CA 0.560 55.411 54.840 0.018 0.000 0.884 70 L CB 0.275 42.337 42.059 0.006 0.000 1.115 70 L HN 0.850 nan 8.230 nan 0.000 0.481 71 G N -0.139 108.680 108.800 0.032 0.000 2.361 71 G HA2 0.357 4.317 3.960 -0.001 0.000 0.299 71 G HA3 0.357 4.317 3.960 -0.001 0.000 0.299 71 G C -2.073 172.851 174.900 0.040 0.000 1.544 71 G CA -0.763 44.361 45.100 0.039 0.000 0.860 71 G HN -0.176 nan 8.290 nan 0.000 0.610 72 L N 1.750 122.998 121.223 0.043 0.000 2.276 72 L HA 0.651 4.991 4.340 -0.001 0.000 0.286 72 L C 1.157 178.061 176.870 0.056 0.000 1.024 72 L CA 0.092 54.959 54.840 0.045 0.000 0.826 72 L CB 1.449 43.532 42.059 0.040 0.000 1.211 72 L HN 0.862 nan 8.230 nan 0.000 0.422 73 G N 2.008 110.847 108.800 0.065 0.000 2.580 73 G HA2 0.340 4.300 3.960 -0.001 0.000 0.278 73 G HA3 0.340 4.300 3.960 -0.001 0.000 0.278 73 G C 1.005 175.962 174.900 0.096 0.000 1.212 73 G CA -0.267 44.885 45.100 0.086 0.000 0.939 73 G HN 0.763 nan 8.290 nan 0.000 0.513 74 I N -1.686 118.963 120.570 0.132 0.000 2.394 74 I HA -0.006 4.163 4.170 -0.001 0.000 0.251 74 I C 0.855 177.035 176.117 0.104 0.000 1.136 74 I CA 1.209 62.611 61.300 0.170 0.000 1.425 74 I CB -0.208 38.002 38.000 0.349 0.000 1.079 74 I HN 0.532 nan 8.210 nan 0.000 0.425 75 N N 0.497 119.243 118.700 0.076 0.000 2.752 75 N HA 0.538 5.278 4.740 -0.001 0.000 0.260 75 N C -0.162 175.376 175.510 0.047 0.000 1.562 75 N CA -0.186 52.891 53.050 0.046 0.000 0.788 75 N CB 0.959 39.456 38.487 0.016 0.000 1.192 75 N HN 0.520 nan 8.380 nan 0.000 0.503 76 G N 1.757 110.586 108.800 0.049 0.000 2.697 76 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.684 76 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.684 76 G C -0.993 173.932 174.900 0.042 0.000 1.274 76 G CA -1.167 43.958 45.100 0.042 0.000 0.806 76 G HN 0.533 nan 8.290 nan 0.000 0.644 77 K N -0.197 120.222 120.400 0.032 0.000 2.102 77 K HA 0.762 5.082 4.320 -0.001 0.000 0.244 77 K C -0.163 176.448 176.600 0.019 0.000 1.021 77 K CA -0.890 55.414 56.287 0.029 0.000 0.913 77 K CB 1.553 34.068 32.500 0.025 0.000 1.062 77 K HN 0.452 nan 8.250 nan 0.000 0.485 78 V N 2.186 122.112 119.914 0.020 0.000 2.417 78 V HA 0.345 4.465 4.120 -0.001 0.000 0.291 78 V C -0.322 175.768 176.094 -0.006 0.000 1.024 78 V CA -0.876 61.430 62.300 0.010 0.000 0.861 78 V CB 0.972 32.812 31.823 0.029 0.000 0.985 78 V HN 0.573 nan 8.190 nan 0.000 0.436 79 L N 3.141 124.345 121.223 -0.030 0.000 2.333 79 L HA 0.616 4.956 4.340 -0.001 0.000 0.269 79 L C -0.212 176.616 176.870 -0.070 0.000 1.010 79 L CA -0.846 53.970 54.840 -0.042 0.000 0.818 79 L CB 1.864 43.893 42.059 -0.050 0.000 1.306 79 L HN 0.581 nan 8.230 nan 0.000 0.430 80 Q N 2.732 122.483 119.800 -0.081 0.000 2.286 80 Q HA 0.592 4.932 4.340 -0.001 0.000 0.257 80 Q C -0.958 174.899 176.000 -0.239 0.000 0.941 80 Q CA 0.023 55.722 55.803 -0.175 0.000 0.912 80 Q CB 0.997 29.643 28.738 -0.153 0.000 1.192 80 Q HN 0.489 nan 8.270 nan 0.000 0.410 81 I N -0.724 119.632 120.570 -0.356 0.000 3.095 81 I HA 0.688 4.858 4.170 -0.001 0.000 0.310 81 I C -1.391 174.480 176.117 -0.411 0.000 1.196 81 I CA -1.268 59.881 61.300 -0.251 0.000 0.985 81 I CB 1.926 39.866 38.000 -0.101 0.000 1.250 81 I HN 0.457 nan 8.210 nan 0.000 0.446 82 F N 1.283 121.383 119.950 0.250 0.000 2.529 82 F HA 0.404 4.931 4.527 -0.000 0.000 0.320 82 F C 0.181 176.189 175.800 0.347 0.000 1.118 82 F CA -0.564 57.601 58.000 0.275 0.000 0.915 82 F CB 1.756 40.840 39.000 0.140 0.000 1.161 82 F HN 0.549 nan 8.300 nan 0.000 0.445 83 N N 3.069 122.103 118.700 0.556 0.000 2.429 83 N HA 0.002 4.742 4.740 -0.001 0.000 0.271 83 N C 1.149 176.726 175.510 0.112 0.000 1.272 83 N CA 0.090 53.267 53.050 0.212 0.000 0.921 83 N CB 0.618 39.286 38.487 0.302 0.000 1.128 83 N HN 0.615 nan 8.380 nan 0.000 0.481 84 K N 2.445 122.838 120.400 -0.010 0.000 2.044 84 K HA -0.226 4.093 4.320 -0.001 0.000 0.210 84 K C 1.776 178.376 176.600 -0.001 0.000 1.049 84 K CA 1.331 57.622 56.287 0.007 0.000 0.927 84 K CB 0.044 32.526 32.500 -0.030 0.000 0.713 84 K HN 0.554 nan 8.250 nan 0.000 0.443 85 R N -0.455 120.025 120.500 -0.034 0.000 2.062 85 R HA -0.071 4.269 4.340 -0.001 0.000 0.229 85 R C 2.096 178.407 176.300 0.019 0.000 1.128 85 R CA 1.456 57.547 56.100 -0.014 0.000 0.960 85 R CB -0.193 30.088 30.300 -0.033 0.000 0.855 85 R HN 0.110 nan 8.270 nan 0.000 0.432 86 T N -0.360 114.222 114.554 0.047 0.000 3.065 86 T HA 0.009 4.359 4.350 -0.001 0.000 0.252 86 T C 0.356 175.117 174.700 0.101 0.000 1.099 86 T CA 0.191 62.340 62.100 0.082 0.000 1.063 86 T CB 0.250 69.190 68.868 0.120 0.000 0.948 86 T HN 0.216 nan 8.240 nan 0.000 0.506 87 Q N 0.060 119.932 119.800 0.121 0.000 2.261 87 Q HA -0.169 4.171 4.340 -0.001 0.000 0.155 87 Q C 0.208 176.343 176.000 0.224 0.000 0.598 87 Q CA 1.332 57.213 55.803 0.131 0.000 1.376 87 Q CB -1.300 27.469 28.738 0.052 0.000 1.356 87 Q HN 0.744 nan 8.270 nan 0.000 0.947 88 E N 1.758 122.079 120.200 0.201 0.000 2.418 88 E HA 0.107 4.457 4.350 -0.001 0.000 0.261 88 E C 0.162 176.822 176.600 0.099 0.000 1.070 88 E CA 0.156 56.620 56.400 0.107 0.000 0.931 88 E CB 0.508 30.229 29.700 0.035 0.000 0.954 88 E HN 0.182 nan 8.360 nan 0.000 0.439 89 K N 2.441 122.748 120.400 -0.154 0.000 2.143 89 K HA 0.416 4.736 4.320 -0.001 0.000 0.272 89 K C -0.958 175.247 176.600 -0.658 0.000 1.001 89 K CA -0.440 55.665 56.287 -0.305 0.000 0.915 89 K CB 0.973 33.345 32.500 -0.214 0.000 1.047 89 K HN 0.233 nan 8.250 nan 0.000 0.458 90 F N -0.127 119.729 119.950 -0.156 0.000 2.692 90 F HA 0.564 5.091 4.527 -0.000 0.000 0.320 90 F C -0.730 174.968 175.800 -0.171 0.000 1.123 90 F CA -1.166 56.772 58.000 -0.104 0.000 0.961 90 F CB 2.186 41.158 39.000 -0.046 0.000 1.383 90 F HN 0.704 nan 8.300 nan 0.000 0.483 91 A N 1.453 124.332 122.820 0.099 0.000 2.330 91 A HA 0.805 5.124 4.320 -0.001 0.000 0.327 91 A C -1.962 175.600 177.584 -0.037 0.000 1.155 91 A CA -0.582 51.455 52.037 0.000 0.000 0.803 91 A CB 1.417 20.431 19.000 0.023 0.000 1.208 91 A HN 0.690 nan 8.150 nan 0.000 0.477 92 L N 1.751 122.929 121.223 -0.076 0.000 2.349 92 L HA 0.609 4.949 4.340 -0.001 0.000 0.278 92 L C -0.283 176.549 176.870 -0.062 0.000 0.996 92 L CA -0.252 54.523 54.840 -0.108 0.000 0.825 92 L CB 1.477 43.434 42.059 -0.169 0.000 1.243 92 L HN 0.683 nan 8.230 nan 0.000 0.412 93 K N 5.830 126.205 120.400 -0.041 0.000 2.206 93 K HA 0.534 4.853 4.320 -0.001 0.000 0.264 93 K C -1.203 175.381 176.600 -0.026 0.000 0.967 93 K CA -0.569 55.712 56.287 -0.010 0.000 0.844 93 K CB 1.163 33.683 32.500 0.034 0.000 1.099 93 K HN 0.718 nan 8.250 nan 0.000 0.441 94 M N 6.065 125.649 119.600 -0.026 0.000 2.149 94 M HA 0.354 4.834 4.480 -0.001 0.000 0.342 94 M C -1.145 175.155 176.300 -0.001 0.000 1.068 94 M CA -0.705 54.573 55.300 -0.037 0.000 0.991 94 M CB 1.005 33.563 32.600 -0.070 0.000 1.596 94 M HN 0.475 nan 8.290 nan 0.000 0.439 95 L N 2.492 123.720 121.223 0.007 0.000 2.381 95 L HA 0.474 4.814 4.340 -0.001 0.000 0.268 95 L C -0.243 176.645 176.870 0.030 0.000 0.997 95 L CA -0.778 54.076 54.840 0.023 0.000 0.818 95 L CB 2.273 44.347 42.059 0.024 0.000 1.310 95 L HN 0.603 nan 8.230 nan 0.000 0.416 96 Q N 1.974 121.795 119.800 0.036 0.000 2.279 96 Q HA 0.073 4.413 4.340 -0.001 0.000 0.256 96 Q C -0.798 175.217 176.000 0.025 0.000 0.937 96 Q CA -0.596 55.231 55.803 0.040 0.000 0.933 96 Q CB 1.291 30.055 28.738 0.042 0.000 1.189 96 Q HN 0.439 nan 8.270 nan 0.000 0.417 97 D N 2.810 123.224 120.400 0.024 0.000 2.531 97 D HA 0.040 4.680 4.640 -0.001 0.000 0.239 97 D C -0.553 175.750 176.300 0.006 0.000 1.144 97 D CA 0.434 54.441 54.000 0.012 0.000 0.869 97 D CB 0.064 40.871 40.800 0.012 0.000 1.160 97 D HN 0.656 nan 8.370 nan 0.000 0.484 98 C N 2.627 121.927 119.300 0.000 0.000 3.211 98 C HA 0.421 4.881 4.460 -0.001 0.000 0.350 98 C C -1.993 172.992 174.990 -0.008 0.000 1.413 98 C CA -0.876 58.139 59.018 -0.005 0.000 1.203 98 C CB 0.946 28.682 27.740 -0.006 0.000 1.506 98 C HN 0.360 nan 8.230 nan 0.000 0.448 99 P HA -0.118 nan 4.420 nan 0.000 0.215 99 P C 1.400 178.692 177.300 -0.013 0.000 1.153 99 P CA 1.927 65.020 63.100 -0.012 0.000 0.853 99 P CB 0.009 31.700 31.700 -0.015 0.000 0.788 100 K N -0.134 120.254 120.400 -0.020 0.000 2.020 100 K HA -0.138 4.182 4.320 -0.001 0.000 0.212 100 K C 2.292 178.885 176.600 -0.010 0.000 1.050 100 K CA 1.863 58.133 56.287 -0.028 0.000 0.929 100 K CB -0.616 31.857 32.500 -0.045 0.000 0.714 100 K HN 0.041 nan 8.250 nan 0.000 0.443 101 A N 1.292 124.110 122.820 -0.003 0.000 1.930 101 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 101 A C 2.003 179.595 177.584 0.013 0.000 1.175 101 A CA 0.988 53.032 52.037 0.011 0.000 0.627 101 A CB -0.267 18.739 19.000 0.010 0.000 0.815 101 A HN 0.154 nan 8.150 nan 0.000 0.443 102 R N -0.460 120.041 120.500 0.003 0.000 2.105 102 R HA -0.106 4.234 4.340 -0.001 0.000 0.239 102 R C 2.294 178.600 176.300 0.011 0.000 1.135 102 R CA 1.490 57.590 56.100 -0.001 0.000 0.967 102 R CB -0.547 29.748 30.300 -0.008 0.000 0.861 102 R HN 0.611 nan 8.270 nan 0.000 0.442 103 R N 0.888 121.398 120.500 0.017 0.000 2.073 103 R HA -0.119 4.221 4.340 -0.001 0.000 0.229 103 R C 2.127 178.465 176.300 0.062 0.000 1.120 103 R CA 1.468 57.587 56.100 0.032 0.000 0.967 103 R CB -0.087 30.226 30.300 0.023 0.000 0.862 103 R HN 0.274 nan 8.270 nan 0.000 0.436 104 E N -0.083 120.161 120.200 0.074 0.000 2.049 104 E HA -0.204 4.146 4.350 -0.001 0.000 0.198 104 E C 1.834 178.511 176.600 0.128 0.000 1.007 104 E CA 2.047 58.528 56.400 0.135 0.000 0.809 104 E CB 0.002 29.784 29.700 0.136 0.000 0.749 104 E HN 0.170 nan 8.360 nan 0.000 0.450 105 V N 1.523 121.482 119.914 0.074 0.000 2.287 105 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 105 V C 2.540 178.675 176.094 0.068 0.000 1.053 105 V CA 2.058 64.382 62.300 0.040 0.000 1.027 105 V CB -0.617 31.197 31.823 -0.015 0.000 0.646 105 V HN 0.328 nan 8.190 nan 0.000 0.447 106 E N 0.124 120.359 120.200 0.059 0.000 2.038 106 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 106 E C 2.232 178.902 176.600 0.116 0.000 1.000 106 E CA 1.498 57.950 56.400 0.086 0.000 0.803 106 E CB -0.236 29.496 29.700 0.053 0.000 0.750 106 E HN 0.538 nan 8.360 nan 0.000 0.448 107 L N -0.538 120.729 121.223 0.074 0.000 2.056 107 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 107 L C 2.675 179.454 176.870 -0.153 0.000 1.078 107 L CA 1.421 56.281 54.840 0.032 0.000 0.749 107 L CB -0.613 41.508 42.059 0.104 0.000 0.901 107 L HN 0.296 nan 8.230 nan 0.000 0.433 108 H N -0.800 118.009 119.070 -0.435 0.000 2.353 108 H HA -0.282 4.274 4.556 -0.001 0.000 0.300 108 H C 2.228 177.356 175.328 -0.332 0.000 1.090 108 H CA 1.747 57.272 56.048 -0.872 0.000 1.327 108 H CB -0.069 29.363 29.762 -0.551 0.000 1.383 108 H HN 0.448 nan 8.280 nan 0.000 0.508 109 W N 1.919 123.166 121.300 -0.089 0.000 2.342 109 W HA -0.213 4.446 4.660 -0.001 0.000 0.297 109 W C 2.086 178.596 176.519 -0.016 0.000 1.213 109 W CA 1.263 58.570 57.345 -0.063 0.000 1.251 109 W CB -0.203 29.216 29.460 -0.068 0.000 1.136 109 W HN 0.203 nan 8.180 nan 0.000 0.526 110 R N 0.508 120.984 120.500 -0.040 0.000 2.075 110 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 110 R C 2.486 178.759 176.300 -0.045 0.000 1.126 110 R CA 2.063 58.113 56.100 -0.083 0.000 0.963 110 R CB -0.677 29.644 30.300 0.035 0.000 0.858 110 R HN 0.112 nan 8.270 nan 0.000 0.435 111 A N -1.009 121.795 122.820 -0.025 0.000 2.208 111 A HA 0.008 4.327 4.320 -0.001 0.000 0.209 111 A C 1.856 179.443 177.584 0.004 0.000 1.161 111 A CA 0.873 52.994 52.037 0.140 0.000 0.782 111 A CB -0.216 18.854 19.000 0.115 0.000 0.816 111 A HN 0.313 nan 8.150 nan 0.000 0.477 112 S N -0.245 115.378 115.700 -0.129 0.000 2.447 112 S HA -0.191 4.279 4.470 -0.001 0.000 0.233 112 S C 1.951 176.422 174.600 -0.216 0.000 1.006 112 S CA 1.455 59.577 58.200 -0.130 0.000 0.957 112 S CB -0.360 62.720 63.200 -0.199 0.000 0.773 112 S HN 0.715 nan 8.310 nan 0.000 0.507 113 Q N 0.006 119.635 119.800 -0.285 0.000 2.124 113 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 113 Q C 1.359 177.150 176.000 -0.350 0.000 0.977 113 Q CA 0.757 56.392 55.803 -0.279 0.000 0.850 113 Q CB -0.540 28.072 28.738 -0.211 0.000 0.901 113 Q HN 0.628 nan 8.270 nan 0.000 0.429 114 C N 2.422 121.394 119.300 -0.546 0.000 2.596 114 C HA 0.028 4.488 4.460 -0.001 0.000 0.414 114 C C -1.097 173.732 174.990 -0.268 0.000 1.396 114 C CA -1.492 57.175 59.018 -0.586 0.000 1.698 114 C CB 0.372 27.710 27.740 -0.669 0.000 2.572 114 C HN 0.313 nan 8.230 nan 0.000 0.604 115 P HA -0.097 nan 4.420 nan 0.000 0.221 115 P C 0.707 177.798 177.300 -0.347 0.000 1.145 115 P CA 1.593 64.531 63.100 -0.270 0.000 0.795 115 P CB -0.143 31.371 31.700 -0.309 0.000 0.775 116 H N -1.647 117.374 119.070 -0.082 0.000 2.507 116 H HA 0.344 4.900 4.556 -0.001 0.000 0.294 116 H C 0.427 175.733 175.328 -0.036 0.000 1.064 116 H CA -0.134 55.880 56.048 -0.056 0.000 1.138 116 H CB 0.284 30.013 29.762 -0.055 0.000 1.515 116 H HN 0.206 nan 8.280 nan 0.000 0.547 117 I N 0.762 121.361 120.570 0.050 0.000 2.545 117 I HA 0.063 4.233 4.170 -0.001 0.000 0.292 117 I C 0.100 176.280 176.117 0.105 0.000 1.040 117 I CA -0.922 60.439 61.300 0.101 0.000 1.068 117 I CB 3.298 41.391 38.000 0.154 0.000 1.251 117 I HN -0.184 nan 8.210 nan 0.000 0.424 118 V N 7.237 127.249 119.914 0.163 0.000 2.584 118 V HA -0.016 4.104 4.120 -0.001 0.000 0.303 118 V C 0.548 176.794 176.094 0.253 0.000 1.035 118 V CA 0.428 62.846 62.300 0.196 0.000 1.172 118 V CB 0.341 32.303 31.823 0.231 0.000 0.896 118 V HN 0.718 nan 8.190 nan 0.000 0.486 119 R N 6.029 126.619 120.500 0.150 0.000 2.298 119 R HA 0.395 4.735 4.340 -0.001 0.000 0.310 119 R C -0.222 176.146 176.300 0.113 0.000 1.068 119 R CA -0.517 55.648 56.100 0.108 0.000 0.957 119 R CB 0.519 30.857 30.300 0.064 0.000 1.003 119 R HN 0.796 nan 8.270 nan 0.000 0.454 120 I N 5.062 125.680 120.570 0.081 0.000 2.471 120 I HA -0.051 4.119 4.170 -0.001 0.000 0.286 120 I C 1.176 177.375 176.117 0.136 0.000 1.079 120 I CA -0.188 61.148 61.300 0.060 0.000 1.398 120 I CB 1.617 39.655 38.000 0.063 0.000 1.403 120 I HN 0.568 nan 8.210 nan 0.000 0.530 121 V N 4.842 124.797 119.914 0.069 0.000 2.426 121 V HA 0.055 4.174 4.120 -0.001 0.000 0.242 121 V C 0.246 176.345 176.094 0.008 0.000 1.036 121 V CA 1.403 63.727 62.300 0.040 0.000 1.044 121 V CB -0.263 31.515 31.823 -0.074 0.000 0.688 121 V HN 0.745 nan 8.190 nan 0.000 0.462 122 D N -2.050 118.323 120.400 -0.044 0.000 2.654 122 D HA 0.469 5.109 4.640 -0.001 0.000 0.231 122 D C -1.483 174.722 176.300 -0.159 0.000 1.239 122 D CA -0.097 53.826 54.000 -0.129 0.000 0.790 122 D CB 3.049 43.796 40.800 -0.088 0.000 1.480 122 D HN -0.120 nan 8.370 nan 0.000 0.442 123 V N 2.054 121.792 119.914 -0.294 0.000 2.487 123 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 123 V C -1.039 174.861 176.094 -0.323 0.000 1.028 123 V CA -0.640 61.527 62.300 -0.222 0.000 0.860 123 V CB 1.318 33.005 31.823 -0.226 0.000 0.991 123 V HN 0.424 nan 8.190 nan 0.000 0.427 124 Y N 1.865 122.104 120.300 -0.102 0.000 2.409 124 Y HA 0.533 5.083 4.550 -0.000 0.000 0.339 124 Y C 0.348 176.210 175.900 -0.064 0.000 1.033 124 Y CA -0.645 57.412 58.100 -0.072 0.000 1.094 124 Y CB 1.922 40.346 38.460 -0.059 0.000 1.210 124 Y HN 0.617 nan 8.280 nan 0.000 0.456 125 E N 3.494 123.747 120.200 0.088 0.000 2.149 125 E HA 0.352 4.701 4.350 -0.001 0.000 0.255 125 E C -1.439 175.206 176.600 0.075 0.000 0.888 125 E CA -0.259 56.172 56.400 0.051 0.000 0.742 125 E CB 0.408 30.109 29.700 0.001 0.000 1.164 125 E HN 0.838 nan 8.360 nan 0.000 0.422 126 N N 3.205 121.951 118.700 0.076 0.000 2.469 126 N HA 0.452 5.192 4.740 -0.001 0.000 0.286 126 N C -1.045 174.511 175.510 0.077 0.000 1.275 126 N CA -0.827 52.268 53.050 0.074 0.000 0.790 126 N CB 1.652 40.177 38.487 0.062 0.000 1.446 126 N HN 0.263 nan 8.380 nan 0.000 0.501 127 L N 2.178 123.451 121.223 0.083 0.000 2.264 127 L HA 0.329 4.669 4.340 -0.001 0.000 0.289 127 L C -1.317 175.650 176.870 0.162 0.000 1.044 127 L CA -0.448 54.447 54.840 0.092 0.000 0.807 127 L CB 0.314 42.407 42.059 0.057 0.000 1.192 127 L HN 0.522 nan 8.230 nan 0.000 0.425 128 Y N 3.970 124.272 120.300 0.002 0.000 2.363 128 Y HA 0.510 5.059 4.550 -0.001 0.000 0.325 128 Y C 0.407 176.307 175.900 0.001 0.000 0.984 128 Y CA -1.066 57.034 58.100 0.000 0.000 1.248 128 Y CB 1.416 39.875 38.460 -0.002 0.000 1.116 128 Y HN 0.687 nan 8.280 nan 0.000 0.470 129 A N 4.130 126.728 122.820 -0.370 0.000 2.610 129 A HA 0.020 4.339 4.320 -0.001 0.000 0.299 129 A C 1.566 179.052 177.584 -0.163 0.000 1.487 129 A CA 1.454 53.286 52.037 -0.341 0.000 0.743 129 A CB -2.055 16.616 19.000 -0.547 0.000 1.070 129 A HN 2.453 nan 8.150 nan 0.000 0.439 130 G N -1.493 107.260 108.800 -0.078 0.000 2.233 130 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.270 130 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.270 130 G C 0.217 175.103 174.900 -0.023 0.000 1.011 130 G CA 1.322 46.400 45.100 -0.037 0.000 0.762 130 G HN 1.269 nan 8.290 nan 0.000 0.511 131 R N -0.646 119.846 120.500 -0.012 0.000 2.750 131 R HA 0.442 4.781 4.340 -0.001 0.000 0.281 131 R C 0.216 176.542 176.300 0.044 0.000 0.972 131 R CA -0.981 55.125 56.100 0.010 0.000 0.912 131 R CB 1.418 31.720 30.300 0.004 0.000 1.187 131 R HN 0.144 nan 8.270 nan 0.000 0.464 132 K N 0.897 121.319 120.400 0.036 0.000 2.319 132 K HA 0.178 4.498 4.320 -0.001 0.000 0.265 132 K C -0.748 175.886 176.600 0.056 0.000 1.000 132 K CA 0.196 56.508 56.287 0.043 0.000 0.943 132 K CB 0.640 33.154 32.500 0.024 0.000 0.950 132 K HN 0.433 nan 8.250 nan 0.000 0.485 133 C N 3.260 122.595 119.300 0.057 0.000 2.608 133 C HA 0.321 4.780 4.460 -0.001 0.000 0.325 133 C C -1.168 173.842 174.990 0.034 0.000 1.147 133 C CA -1.054 57.997 59.018 0.055 0.000 1.359 133 C CB 0.894 28.677 27.740 0.073 0.000 1.912 133 C HN 0.549 nan 8.230 nan 0.000 0.466 134 L N 4.612 125.848 121.223 0.021 0.000 2.265 134 L HA 0.547 4.886 4.340 -0.001 0.000 0.288 134 L C -0.212 176.662 176.870 0.008 0.000 1.058 134 L CA 0.241 55.087 54.840 0.010 0.000 0.809 134 L CB 0.736 42.793 42.059 -0.003 0.000 1.179 134 L HN 0.558 nan 8.230 nan 0.000 0.429 135 L N 5.629 126.866 121.223 0.024 0.000 2.298 135 L HA 0.544 4.884 4.340 -0.001 0.000 0.284 135 L C -0.135 176.747 176.870 0.021 0.000 1.013 135 L CA -0.360 54.482 54.840 0.003 0.000 0.824 135 L CB 1.622 43.668 42.059 -0.022 0.000 1.221 135 L HN 0.400 nan 8.230 nan 0.000 0.418 136 I N 3.774 124.330 120.570 -0.023 0.000 2.321 136 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 136 I C -0.203 175.873 176.117 -0.068 0.000 0.998 136 I CA -0.771 60.503 61.300 -0.044 0.000 1.227 136 I CB 1.886 39.850 38.000 -0.059 0.000 1.368 136 I HN 0.228 nan 8.210 nan 0.000 0.466 137 V N 7.660 127.525 119.914 -0.082 0.000 2.370 137 V HA 0.443 4.563 4.120 -0.001 0.000 0.279 137 V C 0.263 176.318 176.094 -0.065 0.000 1.029 137 V CA -0.396 61.813 62.300 -0.151 0.000 0.870 137 V CB 1.124 32.765 31.823 -0.303 0.000 0.984 137 V HN 0.704 nan 8.190 nan 0.000 0.451 138 M N 2.833 122.440 119.600 0.011 0.000 2.644 138 M HA 0.691 5.171 4.480 -0.001 0.000 0.304 138 M C -0.126 176.308 176.300 0.224 0.000 1.215 138 M CA -0.885 54.472 55.300 0.095 0.000 0.871 138 M CB 1.936 34.589 32.600 0.087 0.000 1.740 138 M HN 0.700 nan 8.290 nan 0.000 0.464 139 E N 0.318 120.667 120.200 0.249 0.000 2.459 139 E HA 0.070 4.420 4.350 -0.001 0.000 0.264 139 E C -1.041 175.634 176.600 0.125 0.000 1.055 139 E CA -0.501 56.051 56.400 0.254 0.000 0.957 139 E CB 0.731 30.528 29.700 0.162 0.000 0.952 139 E HN 0.666 nan 8.360 nan 0.000 0.448 140 C N 4.370 123.675 119.300 0.008 0.000 2.303 140 C HA 0.274 4.734 4.460 -0.001 0.000 0.341 140 C C 0.303 175.288 174.990 -0.008 0.000 1.244 140 C CA -0.605 58.394 59.018 -0.032 0.000 1.765 140 C CB -1.420 26.237 27.740 -0.139 0.000 2.379 140 C HN 0.661 nan 8.230 nan 0.000 0.530 141 L N 6.371 127.607 121.223 0.021 0.000 2.512 141 L HA 0.254 4.594 4.340 -0.001 0.000 0.247 141 L C 0.721 177.614 176.870 0.039 0.000 1.204 141 L CA -0.054 54.809 54.840 0.037 0.000 1.153 141 L CB -0.123 41.964 42.059 0.047 0.000 1.415 141 L HN 0.747 nan 8.230 nan 0.000 0.406 142 D N -0.948 119.468 120.400 0.026 0.000 2.336 142 D HA -0.051 4.589 4.640 -0.001 0.000 0.229 142 D C 1.800 178.127 176.300 0.045 0.000 1.061 142 D CA 0.214 54.230 54.000 0.026 0.000 0.875 142 D CB 0.289 41.093 40.800 0.008 0.000 0.904 142 D HN 0.364 nan 8.370 nan 0.000 0.525 143 G N -0.269 108.576 108.800 0.075 0.000 2.598 143 G HA2 0.313 4.273 3.960 -0.001 0.000 0.215 143 G HA3 0.313 4.273 3.960 -0.001 0.000 0.215 143 G C 1.000 175.973 174.900 0.122 0.000 1.131 143 G CA 0.020 45.180 45.100 0.100 0.000 0.785 143 G HN 0.723 nan 8.290 nan 0.000 0.539 144 G N -0.406 108.459 108.800 0.109 0.000 2.760 144 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.246 144 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.246 144 G C -0.289 174.683 174.900 0.120 0.000 1.359 144 G CA -0.331 44.828 45.100 0.099 0.000 0.861 144 G HN 0.471 nan 8.290 nan 0.000 0.541 145 E N -0.592 119.668 120.200 0.100 0.000 2.392 145 E HA 0.331 4.681 4.350 -0.001 0.000 0.259 145 E C 1.600 178.247 176.600 0.078 0.000 1.108 145 E CA -0.169 56.275 56.400 0.074 0.000 0.916 145 E CB 1.080 30.843 29.700 0.105 0.000 0.989 145 E HN 0.607 nan 8.360 nan 0.000 0.432 146 L N 1.310 122.492 121.223 -0.068 0.000 2.017 146 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 146 L C 1.585 178.365 176.870 -0.150 0.000 1.073 146 L CA 1.812 56.550 54.840 -0.170 0.000 0.745 146 L CB -0.259 41.486 42.059 -0.524 0.000 0.894 146 L HN 0.585 nan 8.230 nan 0.000 0.432 147 F N -1.167 118.838 119.950 0.092 0.000 2.748 147 F HA -0.001 4.526 4.527 -0.001 0.000 0.299 147 F C 2.249 178.061 175.800 0.019 0.000 1.154 147 F CA 0.460 58.490 58.000 0.050 0.000 1.446 147 F CB -0.191 38.890 39.000 0.135 0.000 1.112 147 F HN 0.055 nan 8.300 nan 0.000 0.584 148 S N -0.267 115.545 115.700 0.186 0.000 2.377 148 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 148 S C 2.136 176.765 174.600 0.048 0.000 1.030 148 S CA 0.481 58.748 58.200 0.111 0.000 0.970 148 S CB -0.093 63.173 63.200 0.109 0.000 0.830 148 S HN 0.274 nan 8.310 nan 0.000 0.473 149 R N 0.871 121.396 120.500 0.042 0.000 2.092 149 R HA 0.036 4.376 4.340 -0.001 0.000 0.231 149 R C 1.992 178.241 176.300 -0.085 0.000 1.119 149 R CA 0.902 56.981 56.100 -0.034 0.000 0.970 149 R CB -0.509 29.746 30.300 -0.075 0.000 0.864 149 R HN 0.365 nan 8.270 nan 0.000 0.440 150 I N 0.837 121.346 120.570 -0.101 0.000 2.252 150 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 150 I C 2.306 178.323 176.117 -0.167 0.000 1.102 150 I CA 1.187 62.339 61.300 -0.248 0.000 1.385 150 I CB -1.154 36.645 38.000 -0.334 0.000 1.064 150 I HN 0.229 nan 8.210 nan 0.000 0.414 151 Q N 0.516 120.266 119.800 -0.084 0.000 2.508 151 Q HA -0.173 4.166 4.340 -0.001 0.000 0.214 151 Q C -0.434 175.529 176.000 -0.062 0.000 0.979 151 Q CA 0.837 56.594 55.803 -0.077 0.000 0.911 151 Q CB 0.078 28.784 28.738 -0.053 0.000 0.969 151 Q HN 0.395 nan 8.270 nan 0.000 0.504 152 D N 0.026 120.391 120.400 -0.059 0.000 2.683 152 D HA 0.255 4.895 4.640 -0.001 0.000 0.309 152 D C -0.541 175.732 176.300 -0.045 0.000 1.238 152 D CA -0.103 53.870 54.000 -0.044 0.000 0.936 152 D CB 0.639 41.418 40.800 -0.035 0.000 1.001 152 D HN 0.091 nan 8.370 nan 0.000 0.505 153 R N -0.866 119.609 120.500 -0.041 0.000 2.936 153 R HA 0.811 5.151 4.340 -0.001 0.000 0.095 153 R C 0.964 177.250 176.300 -0.023 0.000 0.565 153 R CA -0.392 55.691 56.100 -0.028 0.000 0.363 153 R CB 0.095 30.384 30.300 -0.018 0.000 0.398 153 R HN 0.161 nan 8.270 nan 0.000 0.321 154 G N 0.315 109.105 108.800 -0.017 0.000 2.992 154 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.229 154 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.229 154 G C -0.851 174.040 174.900 -0.015 0.000 1.969 154 G CA -0.001 45.087 45.100 -0.020 0.000 1.603 154 G HN 0.467 nan 8.290 nan 0.000 0.573 155 D N 2.252 122.643 120.400 -0.015 0.000 2.383 155 D HA 0.401 5.040 4.640 -0.001 0.000 0.275 155 D C 0.668 176.963 176.300 -0.008 0.000 1.344 155 D CA 1.247 55.240 54.000 -0.013 0.000 0.984 155 D CB 0.418 41.210 40.800 -0.013 0.000 1.104 155 D HN 0.456 nan 8.370 nan 0.000 0.524 156 Q N 0.209 120.008 119.800 -0.003 0.000 2.378 156 Q HA -0.115 4.224 4.340 -0.001 0.000 0.282 156 Q C -0.363 175.656 176.000 0.032 0.000 1.118 156 Q CA 0.592 56.400 55.803 0.008 0.000 0.848 156 Q CB -1.560 27.182 28.738 0.006 0.000 1.165 156 Q HN 0.641 nan 8.270 nan 0.000 0.483 157 A N -0.080 122.755 122.820 0.025 0.000 2.664 157 A HA 0.142 4.462 4.320 -0.001 0.000 0.228 157 A C 0.015 177.674 177.584 0.125 0.000 1.091 157 A CA 0.827 52.895 52.037 0.051 0.000 0.793 157 A CB 0.124 19.128 19.000 0.008 0.000 1.003 157 A HN 0.508 nan 8.150 nan 0.000 0.510 158 F N 1.337 121.264 119.950 -0.037 0.000 2.410 158 F HA 0.487 5.013 4.527 -0.001 0.000 0.348 158 F C 1.082 176.867 175.800 -0.025 0.000 1.106 158 F CA 0.334 58.319 58.000 -0.025 0.000 1.163 158 F CB 1.108 40.099 39.000 -0.015 0.000 1.129 158 F HN 0.807 nan 8.300 nan 0.000 0.516 159 T N 0.939 115.201 114.554 -0.487 0.000 2.932 159 T HA 0.231 4.581 4.350 -0.001 0.000 0.289 159 T C 0.712 175.099 174.700 -0.521 0.000 1.039 159 T CA -0.748 61.122 62.100 -0.383 0.000 1.024 159 T CB 1.747 70.487 68.868 -0.213 0.000 1.090 159 T HN 0.813 nan 8.240 nan 0.000 0.496 160 E N 0.357 120.396 120.200 -0.269 0.000 2.118 160 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 160 E C 2.163 178.660 176.600 -0.172 0.000 0.992 160 E CA 0.969 57.287 56.400 -0.136 0.000 0.804 160 E CB -0.005 29.707 29.700 0.020 0.000 0.741 160 E HN 0.686 nan 8.360 nan 0.000 0.458 161 R N 0.552 120.922 120.500 -0.217 0.000 2.092 161 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 161 R C 1.883 178.010 176.300 -0.288 0.000 1.119 161 R CA 1.740 57.683 56.100 -0.260 0.000 0.970 161 R CB 0.009 30.194 30.300 -0.192 0.000 0.864 161 R HN 0.192 nan 8.270 nan 0.000 0.440 162 E N -0.059 119.958 120.200 -0.305 0.000 2.106 162 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 162 E C 1.946 178.439 176.600 -0.178 0.000 0.984 162 E CA 0.986 57.248 56.400 -0.229 0.000 0.806 162 E CB -0.054 29.519 29.700 -0.212 0.000 0.750 162 E HN 0.472 nan 8.360 nan 0.000 0.458 163 A N 1.003 123.636 122.820 -0.312 0.000 1.902 163 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 163 A C 2.261 179.833 177.584 -0.020 0.000 1.181 163 A CA 1.804 53.840 52.037 -0.001 0.000 0.623 163 A CB -0.707 18.337 19.000 0.072 0.000 0.818 163 A HN 0.243 nan 8.150 nan 0.000 0.443 164 S N -0.439 115.034 115.700 -0.379 0.000 2.370 164 S HA -0.236 4.234 4.470 -0.001 0.000 0.226 164 S C 1.872 176.237 174.600 -0.390 0.000 1.033 164 S CA 1.916 59.608 58.200 -0.847 0.000 1.011 164 S CB -0.358 62.054 63.200 -1.313 0.000 0.852 164 S HN 0.657 nan 8.310 nan 0.000 0.457 165 E N 0.129 120.181 120.200 -0.245 0.000 2.150 165 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 165 E C 1.982 178.553 176.600 -0.048 0.000 0.985 165 E CA 1.219 57.541 56.400 -0.130 0.000 0.814 165 E CB -0.141 29.509 29.700 -0.084 0.000 0.752 165 E HN 0.587 nan 8.360 nan 0.000 0.466 166 I N 0.272 120.847 120.570 0.009 0.000 2.233 166 I HA -0.244 3.925 4.170 -0.001 0.000 0.243 166 I C 2.188 178.320 176.117 0.026 0.000 1.093 166 I CA 0.646 61.977 61.300 0.052 0.000 1.380 166 I CB -0.111 37.971 38.000 0.136 0.000 1.067 166 I HN 0.181 nan 8.210 nan 0.000 0.413 167 M N 0.553 120.202 119.600 0.083 0.000 2.149 167 M HA -0.228 4.252 4.480 -0.001 0.000 0.261 167 M C 2.269 178.667 176.300 0.163 0.000 1.064 167 M CA 1.662 57.070 55.300 0.180 0.000 1.102 167 M CB -1.135 31.685 32.600 0.365 0.000 1.369 167 M HN 0.170 nan 8.290 nan 0.000 0.408 168 K N 0.183 120.608 120.400 0.041 0.000 2.057 168 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 168 K C 2.082 178.639 176.600 -0.072 0.000 1.049 168 K CA 1.934 58.225 56.287 0.008 0.000 0.931 168 K CB -0.003 32.452 32.500 -0.075 0.000 0.714 168 K HN 0.380 nan 8.250 nan 0.000 0.440 169 S N 0.253 115.850 115.700 -0.172 0.000 2.414 169 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 169 S C 1.998 176.319 174.600 -0.464 0.000 1.022 169 S CA 0.706 58.608 58.200 -0.496 0.000 0.958 169 S CB -0.449 62.462 63.200 -0.482 0.000 0.797 169 S HN 0.340 nan 8.310 nan 0.000 0.493 170 I N 2.428 122.867 120.570 -0.218 0.000 2.179 170 I HA -0.068 4.102 4.170 -0.001 0.000 0.242 170 I C 2.986 179.014 176.117 -0.149 0.000 1.088 170 I CA 1.245 62.441 61.300 -0.172 0.000 1.357 170 I CB -1.231 36.692 38.000 -0.128 0.000 1.051 170 I HN 0.478 nan 8.210 nan 0.000 0.409 171 G N 0.413 109.181 108.800 -0.054 0.000 2.476 171 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 171 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 171 G C 1.533 176.422 174.900 -0.018 0.000 1.164 171 G CA 0.898 46.004 45.100 0.009 0.000 0.768 171 G HN 0.432 nan 8.290 nan 0.000 0.560 172 E N 0.357 120.527 120.200 -0.050 0.000 2.110 172 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 172 E C 2.937 179.551 176.600 0.024 0.000 0.988 172 E CA 0.727 57.116 56.400 -0.019 0.000 0.804 172 E CB -0.166 29.486 29.700 -0.079 0.000 0.745 172 E HN 0.443 nan 8.360 nan 0.000 0.458 173 A N 1.415 124.218 122.820 -0.028 0.000 1.855 173 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 173 A C 2.111 179.711 177.584 0.027 0.000 1.191 173 A CA 1.033 53.097 52.037 0.044 0.000 0.613 173 A CB -0.428 18.575 19.000 0.005 0.000 0.829 173 A HN 0.110 nan 8.150 nan 0.000 0.442 174 I N 0.329 120.836 120.570 -0.105 0.000 2.194 174 I HA -0.306 3.864 4.170 -0.001 0.000 0.246 174 I C 2.675 178.638 176.117 -0.257 0.000 1.093 174 I CA 2.154 63.304 61.300 -0.249 0.000 1.355 174 I CB -1.585 36.180 38.000 -0.393 0.000 1.046 174 I HN 0.648 nan 8.210 nan 0.000 0.413 175 Q N 0.198 119.935 119.800 -0.106 0.000 2.096 175 Q HA -0.280 4.060 4.340 -0.001 0.000 0.204 175 Q C 2.456 178.512 176.000 0.093 0.000 0.982 175 Q CA 1.898 57.701 55.803 -0.000 0.000 0.850 175 Q CB -0.438 28.341 28.738 0.068 0.000 0.901 175 Q HN 0.523 nan 8.270 nan 0.000 0.422 176 Y N 0.520 120.831 120.300 0.018 0.000 2.163 176 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 176 Y C 1.778 177.729 175.900 0.084 0.000 1.136 176 Y CA 1.648 59.779 58.100 0.051 0.000 1.147 176 Y CB -0.190 38.303 38.460 0.054 0.000 0.987 176 Y HN 0.114 nan 8.280 nan 0.000 0.509 177 L N -0.685 120.648 121.223 0.185 0.000 1.990 177 L HA -0.342 3.997 4.340 -0.001 0.000 0.213 177 L C 2.505 179.484 176.870 0.181 0.000 1.072 177 L CA 2.059 57.008 54.840 0.180 0.000 0.755 177 L CB -0.909 41.315 42.059 0.275 0.000 0.889 177 L HN 0.400 nan 8.230 nan 0.000 0.432 178 H N -1.010 118.071 119.070 0.019 0.000 2.387 178 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 178 H C 2.542 177.847 175.328 -0.038 0.000 1.090 178 H CA 1.281 57.331 56.048 0.005 0.000 1.332 178 H CB 0.096 29.873 29.762 0.025 0.000 1.386 178 H HN 0.438 nan 8.280 nan 0.000 0.516 179 S N 1.393 117.124 115.700 0.052 0.000 2.447 179 S HA -0.095 4.375 4.470 -0.001 0.000 0.233 179 S C 1.772 176.300 174.600 -0.120 0.000 1.006 179 S CA 0.953 59.128 58.200 -0.041 0.000 0.957 179 S CB -0.633 62.529 63.200 -0.064 0.000 0.773 179 S HN 0.572 nan 8.310 nan 0.000 0.507 180 I N -1.925 118.534 120.570 -0.186 0.000 3.884 180 I HA 0.467 4.636 4.170 -0.001 0.000 0.330 180 I C -0.305 175.771 176.117 -0.069 0.000 1.451 180 I CA -0.588 60.609 61.300 -0.172 0.000 1.165 180 I CB -1.179 36.647 38.000 -0.289 0.000 1.097 180 I HN 0.034 nan 8.210 nan 0.000 0.404 181 N N 1.668 120.347 118.700 -0.034 0.000 2.756 181 N HA -0.127 4.612 4.740 -0.001 0.000 0.248 181 N C -0.933 174.583 175.510 0.010 0.000 1.062 181 N CA 0.675 53.714 53.050 -0.019 0.000 0.696 181 N CB -1.038 37.433 38.487 -0.026 0.000 0.946 181 N HN 0.561 nan 8.380 nan 0.000 0.548 182 I N -0.080 120.524 120.570 0.056 0.000 2.466 182 I HA 0.623 4.792 4.170 -0.001 0.000 0.289 182 I C 0.051 176.267 176.117 0.165 0.000 1.026 182 I CA -0.894 60.475 61.300 0.114 0.000 1.078 182 I CB 1.885 39.990 38.000 0.173 0.000 1.249 182 I HN 0.131 nan 8.210 nan 0.000 0.429 183 A N 3.793 126.684 122.820 0.117 0.000 2.305 183 A HA 0.390 4.710 4.320 -0.001 0.000 0.322 183 A C 0.266 177.952 177.584 0.169 0.000 1.187 183 A CA -0.266 51.859 52.037 0.147 0.000 0.825 183 A CB 0.500 19.532 19.000 0.054 0.000 1.164 183 A HN 0.922 nan 8.150 nan 0.000 0.498 184 H N 1.377 120.506 119.070 0.099 0.000 2.384 184 H HA 0.066 4.622 4.556 -0.000 0.000 0.300 184 H C 0.899 176.224 175.328 -0.005 0.000 1.057 184 H CA 1.625 57.656 56.048 -0.028 0.000 1.370 184 H CB 0.064 29.743 29.762 -0.138 0.000 1.417 184 H HN 0.768 nan 8.280 nan 0.000 0.527 185 R N -0.650 119.949 120.500 0.167 0.000 3.994 185 R HA -0.193 4.146 4.340 -0.001 0.000 0.403 185 R C -0.726 175.578 176.300 0.006 0.000 1.126 185 R CA 1.163 57.319 56.100 0.094 0.000 1.143 185 R CB -2.097 28.274 30.300 0.119 0.000 1.695 185 R HN 0.505 nan 8.270 nan 0.000 0.555 186 D N -0.076 120.430 120.400 0.176 0.000 3.216 186 D HA 0.147 4.786 4.640 -0.001 0.000 0.348 186 D C -0.909 175.464 176.300 0.122 0.000 1.407 186 D CA -0.114 53.899 54.000 0.022 0.000 0.744 186 D CB 0.770 41.472 40.800 -0.163 0.000 1.264 186 D HN -0.033 nan 8.370 nan 0.000 0.543 187 V N 2.895 122.817 119.914 0.013 0.000 2.338 187 V HA 0.286 4.405 4.120 -0.001 0.000 0.255 187 V C 0.397 176.442 176.094 -0.082 0.000 1.082 187 V CA 0.065 62.260 62.300 -0.175 0.000 0.951 187 V CB 0.023 31.716 31.823 -0.217 0.000 1.102 187 V HN 0.197 nan 8.190 nan 0.000 0.489 188 K N 4.275 124.631 120.400 -0.073 0.000 2.444 188 K HA 0.673 4.992 4.320 -0.001 0.000 0.252 188 K C -2.543 174.060 176.600 0.005 0.000 0.993 188 K CA -2.075 54.200 56.287 -0.021 0.000 0.847 188 K CB 1.624 34.105 32.500 -0.031 0.000 1.340 188 K HN -0.032 nan 8.250 nan 0.000 0.446 189 P HA -0.263 nan 4.420 nan 0.000 0.219 189 P C 0.314 177.661 177.300 0.080 0.000 1.158 189 P CA 1.691 64.908 63.100 0.195 0.000 0.895 189 P CB 0.085 32.043 31.700 0.431 0.000 0.792 190 E N -1.379 118.853 120.200 0.054 0.000 2.333 190 E HA -0.120 4.230 4.350 -0.001 0.000 0.198 190 E C 1.123 177.728 176.600 0.008 0.000 1.007 190 E CA 0.920 57.341 56.400 0.035 0.000 0.845 190 E CB -0.853 28.859 29.700 0.020 0.000 0.766 190 E HN 0.476 nan 8.360 nan 0.000 0.507 191 N N -0.336 118.351 118.700 -0.023 0.000 2.230 191 N HA 0.153 4.893 4.740 -0.001 0.000 0.202 191 N C -0.711 174.746 175.510 -0.090 0.000 1.119 191 N CA -0.125 52.901 53.050 -0.041 0.000 0.851 191 N CB 0.505 38.964 38.487 -0.048 0.000 0.990 191 N HN 0.009 nan 8.380 nan 0.000 0.497 192 L N 2.143 123.299 121.223 -0.112 0.000 2.301 192 L HA 0.485 4.825 4.340 -0.001 0.000 0.278 192 L C -0.899 175.856 176.870 -0.192 0.000 1.022 192 L CA -0.350 54.380 54.840 -0.182 0.000 0.854 192 L CB 0.921 42.832 42.059 -0.247 0.000 1.226 192 L HN -0.084 nan 8.230 nan 0.000 0.429 193 L N 1.969 123.089 121.223 -0.173 0.000 2.323 193 L HA 0.570 4.910 4.340 -0.001 0.000 0.265 193 L C -1.016 175.743 176.870 -0.184 0.000 1.012 193 L CA -0.955 53.813 54.840 -0.120 0.000 0.820 193 L CB 1.979 44.028 42.059 -0.016 0.000 1.334 193 L HN 0.244 nan 8.230 nan 0.000 0.427 194 Y N -0.614 119.681 120.300 -0.008 0.000 2.352 194 Y HA 0.170 4.720 4.550 -0.000 0.000 0.326 194 Y C 1.590 177.489 175.900 -0.001 0.000 1.166 194 Y CA -0.226 57.871 58.100 -0.005 0.000 1.182 194 Y CB 1.897 40.350 38.460 -0.012 0.000 1.216 194 Y HN 0.728 nan 8.280 nan 0.000 0.474 195 T N -2.294 112.372 114.554 0.187 0.000 2.821 195 T HA 0.001 4.351 4.350 -0.001 0.000 0.267 195 T C 0.568 175.309 174.700 0.068 0.000 1.046 195 T CA 1.188 63.343 62.100 0.092 0.000 1.139 195 T CB -0.267 68.638 68.868 0.061 0.000 0.871 195 T HN 0.538 nan 8.240 nan 0.000 0.454 196 S N -0.838 114.906 115.700 0.075 0.000 2.776 196 S HA 0.541 5.011 4.470 -0.001 0.000 0.292 196 S C 0.161 174.763 174.600 0.004 0.000 1.187 196 S CA -1.171 57.047 58.200 0.029 0.000 0.834 196 S CB 1.979 65.184 63.200 0.008 0.000 1.199 196 S HN 0.046 nan 8.310 nan 0.000 0.514 197 K N -0.092 120.297 120.400 -0.019 0.000 2.314 197 K HA 0.172 4.492 4.320 -0.001 0.000 0.198 197 K C 0.065 176.621 176.600 -0.073 0.000 1.045 197 K CA 0.094 56.350 56.287 -0.051 0.000 0.988 197 K CB -0.033 32.448 32.500 -0.032 0.000 0.783 197 K HN 0.460 nan 8.250 nan 0.000 0.484 198 R N 1.902 122.373 120.500 -0.050 0.000 2.566 198 R HA -0.065 4.275 4.340 -0.001 0.000 0.273 198 R C -1.612 174.644 176.300 -0.074 0.000 0.981 198 R CA -0.543 55.529 56.100 -0.048 0.000 1.091 198 R CB -0.026 30.258 30.300 -0.027 0.000 0.924 198 R HN 0.045 nan 8.270 nan 0.000 0.411 199 P HA -0.120 nan 4.420 nan 0.000 0.234 199 P C -0.451 176.806 177.300 -0.073 0.000 1.167 199 P CA 1.149 64.196 63.100 -0.088 0.000 0.763 199 P CB 0.046 31.710 31.700 -0.059 0.000 0.835 200 N N -1.149 117.526 118.700 -0.042 0.000 2.273 200 N HA 0.308 5.048 4.740 -0.001 0.000 0.231 200 N C 0.344 175.862 175.510 0.014 0.000 1.134 200 N CA -0.522 52.522 53.050 -0.011 0.000 0.856 200 N CB -0.090 38.393 38.487 -0.006 0.000 1.068 200 N HN -0.056 nan 8.380 nan 0.000 0.510 201 A N 0.787 123.610 122.820 0.005 0.000 2.425 201 A HA 0.338 4.658 4.320 -0.001 0.000 0.242 201 A C 0.262 177.967 177.584 0.200 0.000 1.077 201 A CA -0.274 51.810 52.037 0.079 0.000 0.781 201 A CB 0.169 19.214 19.000 0.075 0.000 1.020 201 A HN 0.302 nan 8.150 nan 0.000 0.494 202 I N 1.609 122.284 120.570 0.175 0.000 2.396 202 I HA 0.191 4.361 4.170 -0.001 0.000 0.292 202 I C 0.057 176.262 176.117 0.146 0.000 0.999 202 I CA -0.450 60.938 61.300 0.146 0.000 1.310 202 I CB 0.889 38.880 38.000 -0.016 0.000 1.404 202 I HN 0.567 nan 8.210 nan 0.000 0.496 203 L N 7.703 128.955 121.223 0.049 0.000 2.331 203 L HA 0.328 4.668 4.340 -0.001 0.000 0.278 203 L C -0.153 176.680 176.870 -0.063 0.000 1.106 203 L CA 0.382 55.044 54.840 -0.297 0.000 0.824 203 L CB 0.054 41.869 42.059 -0.406 0.000 1.142 203 L HN 0.514 nan 8.230 nan 0.000 0.443 204 K N 4.802 125.125 120.400 -0.128 0.000 2.375 204 K HA 0.494 4.814 4.320 -0.001 0.000 0.249 204 K C -1.571 174.993 176.600 -0.059 0.000 0.942 204 K CA -1.070 55.197 56.287 -0.033 0.000 0.806 204 K CB 2.512 35.009 32.500 -0.004 0.000 1.227 204 K HN 0.424 nan 8.250 nan 0.000 0.430 205 L N 1.744 122.951 121.223 -0.026 0.000 2.307 205 L HA 0.437 4.776 4.340 -0.001 0.000 0.282 205 L C -0.306 176.566 176.870 0.003 0.000 1.051 205 L CA 0.374 55.166 54.840 -0.081 0.000 0.804 205 L CB 1.511 43.477 42.059 -0.154 0.000 1.197 205 L HN 0.843 nan 8.230 nan 0.000 0.431 206 T N 0.156 114.704 114.554 -0.010 0.000 2.907 206 T HA 0.597 4.947 4.350 -0.001 0.000 0.290 206 T C -0.814 173.938 174.700 0.086 0.000 1.066 206 T CA -0.645 61.515 62.100 0.100 0.000 1.012 206 T CB 1.411 70.349 68.868 0.116 0.000 1.184 206 T HN 0.753 nan 8.240 nan 0.000 0.522 207 D N -0.156 120.352 120.400 0.179 0.000 4.535 207 D HA -0.150 4.490 4.640 -0.001 0.000 0.236 207 D C -0.997 175.248 176.300 -0.092 0.000 1.142 207 D CA 0.112 54.203 54.000 0.151 0.000 1.102 207 D CB -1.027 39.845 40.800 0.120 0.000 0.703 207 D HN 0.572 nan 8.370 nan 0.000 0.331 208 F N 1.115 121.078 119.950 0.021 0.000 2.730 208 F HA 0.359 4.886 4.527 -0.000 0.000 0.295 208 F C 2.152 177.944 175.800 -0.013 0.000 1.143 208 F CA 0.226 58.181 58.000 -0.074 0.000 1.367 208 F CB 0.744 39.737 39.000 -0.012 0.000 0.970 208 F HN 0.395 nan 8.300 nan 0.000 0.514 209 G N -0.844 108.038 108.800 0.137 0.000 2.509 209 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 209 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 209 G C 1.181 176.068 174.900 -0.023 0.000 1.124 209 G CA 0.680 45.837 45.100 0.095 0.000 0.776 209 G HN 0.406 nan 8.290 nan 0.000 0.547 210 F N 0.521 120.410 119.950 -0.103 0.000 2.706 210 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 210 F C 1.589 177.327 175.800 -0.103 0.000 1.096 210 F CA -0.635 57.308 58.000 -0.094 0.000 1.219 210 F CB 0.656 39.593 39.000 -0.105 0.000 1.051 210 F HN 0.129 nan 8.300 nan 0.000 0.568 211 A N 1.657 124.492 122.820 0.024 0.000 2.498 211 A HA 0.345 4.665 4.320 -0.001 0.000 0.239 211 A C 0.121 177.754 177.584 0.081 0.000 1.068 211 A CA 0.237 52.301 52.037 0.046 0.000 0.766 211 A CB 0.277 19.389 19.000 0.185 0.000 1.003 211 A HN 0.274 nan 8.150 nan 0.000 0.497 212 K N 1.471 121.919 120.400 0.080 0.000 2.498 212 K HA 0.301 4.620 4.320 -0.001 0.000 0.254 212 K C -0.843 175.788 176.600 0.052 0.000 0.933 212 K CA -0.479 55.840 56.287 0.052 0.000 0.806 212 K CB 1.702 34.223 32.500 0.035 0.000 1.301 212 K HN 0.864 nan 8.250 nan 0.000 0.432 213 E N 0.776 120.997 120.200 0.035 0.000 2.354 213 E HA 0.013 4.362 4.350 -0.001 0.000 0.269 213 E C 0.517 177.117 176.600 0.001 0.000 1.036 213 E CA 0.090 56.504 56.400 0.023 0.000 0.876 213 E CB 1.007 30.717 29.700 0.017 0.000 1.009 213 E HN 0.655 nan 8.360 nan 0.000 0.416 214 T N -1.240 113.307 114.554 -0.012 0.000 3.107 214 T HA 0.012 4.362 4.350 -0.001 0.000 0.249 214 T C 0.773 175.452 174.700 -0.035 0.000 1.096 214 T CA 0.064 62.144 62.100 -0.033 0.000 1.012 214 T CB -0.039 68.794 68.868 -0.058 0.000 0.977 214 T HN 0.470 nan 8.240 nan 0.000 0.527 228 Y N -0.632 119.447 120.300 -0.368 0.000 2.347 228 Y HA 0.074 4.624 4.550 -0.001 0.000 0.294 228 Y C 2.416 178.231 175.900 -0.141 0.000 1.117 228 Y CA 0.775 58.770 58.100 -0.174 0.000 1.184 228 Y CB -1.323 37.118 38.460 -0.032 0.000 1.047 228 Y HN 0.329 nan 8.280 nan 0.000 0.546 229 Y N 0.264 120.366 120.300 -0.330 0.000 2.574 229 Y HA 0.215 4.765 4.550 -0.000 0.000 0.294 229 Y C 0.426 176.270 175.900 -0.093 0.000 1.142 229 Y CA -0.891 57.102 58.100 -0.178 0.000 1.314 229 Y CB -1.213 37.087 38.460 -0.267 0.000 0.991 229 Y HN -0.075 nan 8.280 nan 0.000 0.555 230 V N 2.642 122.364 119.914 -0.321 0.000 2.470 230 V HA 0.402 4.522 4.120 -0.001 0.000 0.276 230 V C 0.822 176.881 176.094 -0.058 0.000 1.040 230 V CA -0.690 61.513 62.300 -0.161 0.000 1.008 230 V CB -0.115 31.563 31.823 -0.242 0.000 0.990 230 V HN 0.566 nan 8.190 nan 0.000 0.477 231 A N 8.031 130.846 122.820 -0.008 0.000 2.492 231 A HA 0.256 4.576 4.320 -0.001 0.000 0.236 231 A C -1.099 176.484 177.584 -0.001 0.000 1.078 231 A CA -0.513 51.529 52.037 0.009 0.000 0.773 231 A CB -0.360 18.651 19.000 0.019 0.000 1.023 231 A HN 0.745 nan 8.150 nan 0.000 0.504 232 P HA -0.105 nan 4.420 nan 0.000 0.218 232 P C 0.711 178.012 177.300 0.001 0.000 1.149 232 P CA 1.563 64.667 63.100 0.006 0.000 0.817 232 P CB 0.098 31.807 31.700 0.016 0.000 0.785 233 E N -0.672 119.531 120.200 0.005 0.000 2.150 233 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 233 E C 1.772 178.369 176.600 -0.006 0.000 0.985 233 E CA 0.817 57.218 56.400 0.002 0.000 0.814 233 E CB -1.109 28.596 29.700 0.008 0.000 0.752 233 E HN 0.064 nan 8.360 nan 0.000 0.466 234 V N 1.000 120.909 119.914 -0.008 0.000 2.970 234 V HA -0.070 4.050 4.120 -0.001 0.000 0.260 234 V C 1.056 177.137 176.094 -0.022 0.000 1.100 234 V CA 0.841 63.132 62.300 -0.014 0.000 1.122 234 V CB -0.450 31.364 31.823 -0.015 0.000 0.721 234 V HN 0.255 nan 8.190 nan 0.000 0.483 235 L N 1.844 123.053 121.223 -0.023 0.000 2.598 235 L HA 0.589 4.929 4.340 -0.001 0.000 0.241 235 L C 0.745 177.602 176.870 -0.021 0.000 1.244 235 L CA 0.097 54.922 54.840 -0.025 0.000 1.198 235 L CB -0.556 41.488 42.059 -0.025 0.000 1.448 235 L HN 0.368 nan 8.230 nan 0.000 0.406 236 G N 1.291 110.078 108.800 -0.021 0.000 2.895 236 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 236 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 236 G C -2.354 172.532 174.900 -0.025 0.000 1.108 236 G CA -1.041 44.045 45.100 -0.023 0.000 0.761 236 G HN 0.335 nan 8.290 nan 0.000 0.611 237 P HA 0.113 nan 4.420 nan 0.000 0.198 237 P C 0.587 177.861 177.300 -0.043 0.000 1.043 237 P CA 1.301 64.379 63.100 -0.037 0.000 0.892 237 P CB -0.008 31.666 31.700 -0.043 0.000 0.701 238 E N -1.425 118.742 120.200 -0.055 0.000 7.468 238 E HA -0.135 4.215 4.350 -0.001 0.000 0.282 238 E C -0.160 176.384 176.600 -0.093 0.000 0.816 238 E CA -0.122 56.239 56.400 -0.064 0.000 1.479 238 E CB -0.344 29.329 29.700 -0.046 0.000 0.915 238 E HN 0.319 nan 8.360 nan 0.000 0.264 239 K N 3.508 123.823 120.400 -0.143 0.000 2.894 239 K HA 0.171 4.491 4.320 -0.001 0.000 0.325 239 K C 0.643 177.137 176.600 -0.177 0.000 0.984 239 K CA -0.045 56.068 56.287 -0.290 0.000 1.266 239 K CB -0.008 32.272 32.500 -0.367 0.000 1.423 239 K HN 0.523 nan 8.250 nan 0.000 0.614 240 Y N 0.851 121.135 120.300 -0.027 0.000 2.537 240 Y HA 0.066 4.616 4.550 0.000 0.000 0.303 240 Y C 0.942 176.824 175.900 -0.030 0.000 1.176 240 Y CA -0.721 57.363 58.100 -0.028 0.000 1.273 240 Y CB -0.194 38.249 38.460 -0.028 0.000 1.110 240 Y HN 0.440 nan 8.280 nan 0.000 0.518 241 D N 1.388 121.821 120.400 0.054 0.000 2.123 241 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 241 D C 1.643 177.958 176.300 0.024 0.000 0.992 241 D CA 1.409 55.428 54.000 0.032 0.000 0.833 241 D CB 0.102 40.899 40.800 -0.005 0.000 0.954 241 D HN 0.436 nan 8.370 nan 0.000 0.455 242 K N 0.669 121.040 120.400 -0.047 0.000 2.062 242 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 242 K C 2.258 178.887 176.600 0.048 0.000 1.051 242 K CA 1.099 57.284 56.287 -0.170 0.000 0.941 242 K CB -0.039 32.203 32.500 -0.431 0.000 0.719 242 K HN 0.071 nan 8.250 nan 0.000 0.440 243 S N 0.397 116.145 115.700 0.080 0.000 2.547 243 S HA -0.136 4.334 4.470 -0.001 0.000 0.235 243 S C 2.113 176.789 174.600 0.126 0.000 0.980 243 S CA 0.945 59.214 58.200 0.114 0.000 0.941 243 S CB -0.704 62.549 63.200 0.087 0.000 0.763 243 S HN 0.473 nan 8.310 nan 0.000 0.532 244 C N 1.090 120.460 119.300 0.117 0.000 2.504 244 C HA 0.115 4.575 4.460 -0.001 0.000 0.279 244 C C 2.081 177.164 174.990 0.154 0.000 1.358 244 C CA 0.477 59.557 59.018 0.104 0.000 1.747 244 C CB -1.062 26.715 27.740 0.061 0.000 2.037 244 C HN 0.487 nan 8.230 nan 0.000 0.503 245 D N 1.215 121.713 120.400 0.162 0.000 2.144 245 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 245 D C 2.200 178.546 176.300 0.077 0.000 0.984 245 D CA 1.306 55.386 54.000 0.133 0.000 0.834 245 D CB -0.333 40.583 40.800 0.193 0.000 0.955 245 D HN 0.416 nan 8.370 nan 0.000 0.465 246 M N -0.463 119.203 119.600 0.109 0.000 2.213 246 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 246 M C 2.087 178.434 176.300 0.078 0.000 1.062 246 M CA 0.712 56.035 55.300 0.038 0.000 1.105 246 M CB -1.114 31.535 32.600 0.082 0.000 1.385 246 M HN 0.329 nan 8.290 nan 0.000 0.417 247 W N 1.434 122.715 121.300 -0.032 0.000 2.355 247 W HA -0.164 4.496 4.660 -0.000 0.000 0.309 247 W C 1.998 178.494 176.519 -0.039 0.000 1.206 247 W CA 1.824 59.151 57.345 -0.031 0.000 1.284 247 W CB -0.528 28.913 29.460 -0.032 0.000 1.145 247 W HN 0.220 nan 8.180 nan 0.000 0.502 248 S N 1.720 117.516 115.700 0.161 0.000 2.374 248 S HA -0.267 4.203 4.470 -0.001 0.000 0.227 248 S C 1.768 176.314 174.600 -0.090 0.000 1.037 248 S CA 1.793 60.012 58.200 0.031 0.000 1.024 248 S CB -0.960 62.264 63.200 0.039 0.000 0.861 248 S HN 0.206 nan 8.310 nan 0.000 0.456 249 L N 1.685 122.836 121.223 -0.120 0.000 2.042 249 L HA -0.036 4.304 4.340 -0.001 0.000 0.210 249 L C 2.461 179.256 176.870 -0.124 0.000 1.076 249 L CA 1.800 56.538 54.840 -0.170 0.000 0.749 249 L CB -1.267 40.584 42.059 -0.347 0.000 0.893 249 L HN 0.381 nan 8.230 nan 0.000 0.432 250 G N -1.697 106.995 108.800 -0.180 0.000 2.418 250 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 250 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 250 G C 1.567 176.319 174.900 -0.248 0.000 1.158 250 G CA 0.970 45.944 45.100 -0.209 0.000 0.771 250 G HN 0.292 nan 8.290 nan 0.000 0.545 251 V N 0.944 120.644 119.914 -0.356 0.000 2.358 251 V HA -0.106 4.014 4.120 -0.001 0.000 0.246 251 V C 2.754 178.837 176.094 -0.018 0.000 1.047 251 V CA 1.387 63.526 62.300 -0.270 0.000 1.035 251 V CB -0.324 31.346 31.823 -0.254 0.000 0.658 251 V HN 0.374 nan 8.190 nan 0.000 0.452 252 I N -0.754 119.836 120.570 0.034 0.000 2.252 252 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 252 I C 2.509 178.764 176.117 0.230 0.000 1.102 252 I CA 1.877 63.286 61.300 0.183 0.000 1.385 252 I CB -0.264 37.816 38.000 0.133 0.000 1.064 252 I HN 0.298 nan 8.210 nan 0.000 0.414 253 M N -0.366 119.332 119.600 0.163 0.000 2.149 253 M HA -0.310 4.170 4.480 -0.001 0.000 0.261 253 M C 2.434 178.869 176.300 0.224 0.000 1.064 253 M CA 2.029 57.451 55.300 0.203 0.000 1.102 253 M CB -0.272 32.429 32.600 0.168 0.000 1.369 253 M HN 0.250 nan 8.290 nan 0.000 0.408 254 Y N 0.778 121.123 120.300 0.075 0.000 2.145 254 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 254 Y C 1.825 177.774 175.900 0.082 0.000 1.145 254 Y CA 2.059 60.247 58.100 0.146 0.000 1.148 254 Y CB -0.266 38.147 38.460 -0.078 0.000 0.981 254 Y HN 0.203 nan 8.280 nan 0.000 0.507 255 I N -0.381 120.336 120.570 0.246 0.000 2.315 255 I HA -0.314 3.855 4.170 -0.001 0.000 0.248 255 I C 2.315 178.435 176.117 0.005 0.000 1.117 255 I CA 1.089 62.416 61.300 0.045 0.000 1.404 255 I CB -0.406 37.578 38.000 -0.027 0.000 1.071 255 I HN 0.247 nan 8.210 nan 0.000 0.419 256 L N 0.135 121.492 121.223 0.223 0.000 2.265 256 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 256 L C 2.171 179.154 176.870 0.189 0.000 1.117 256 L CA 1.217 56.258 54.840 0.335 0.000 0.782 256 L CB -0.121 42.182 42.059 0.407 0.000 0.914 256 L HN 0.330 nan 8.230 nan 0.000 0.441 257 L N -1.630 119.548 121.223 -0.075 0.000 2.513 257 L HA -0.042 4.298 4.340 -0.001 0.000 0.222 257 L C 1.940 178.416 176.870 -0.655 0.000 1.096 257 L CA 0.200 54.831 54.840 -0.348 0.000 0.857 257 L CB 0.189 41.930 42.059 -0.530 0.000 1.026 257 L HN 0.489 nan 8.230 nan 0.000 0.469 258 C N -4.657 114.255 119.300 -0.646 0.000 4.272 258 C HA 0.629 5.089 4.460 -0.001 0.000 0.504 258 C C 1.553 176.286 174.990 -0.428 0.000 1.555 258 C CA 0.124 58.709 59.018 -0.722 0.000 2.276 258 C CB 0.643 27.672 27.740 -1.186 0.000 3.414 258 C HN 0.537 nan 8.230 nan 0.000 0.636 259 G N 0.725 109.306 108.800 -0.365 0.000 2.195 259 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.224 259 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.224 259 G C -0.288 174.507 174.900 -0.176 0.000 0.990 259 G CA 0.654 45.602 45.100 -0.252 0.000 0.639 259 G HN 1.422 nan 8.290 nan 0.000 0.514 260 Y N -0.721 119.566 120.300 -0.023 0.000 2.602 260 Y HA 0.872 5.422 4.550 -0.001 0.000 0.342 260 Y C -2.618 173.395 175.900 0.188 0.000 1.029 260 Y CA -3.168 54.978 58.100 0.077 0.000 1.080 260 Y CB 0.853 39.389 38.460 0.126 0.000 1.284 260 Y HN 0.054 nan 8.280 nan 0.000 0.485 261 P HA 0.159 nan 4.420 nan 0.000 0.274 261 P C -2.277 174.813 177.300 -0.350 0.000 1.237 261 P CA -1.729 61.375 63.100 0.006 0.000 0.793 261 P CB 1.310 33.014 31.700 0.006 0.000 0.977 262 P HA 0.024 nan 4.420 nan 0.000 0.225 262 P C -0.165 176.374 177.300 -1.269 0.000 1.156 262 P CA 1.084 63.188 63.100 -1.660 0.000 0.787 262 P CB 0.138 30.401 31.700 -2.395 0.000 0.802 263 F N -1.097 118.604 119.950 -0.414 0.000 2.449 263 F HA 0.388 4.914 4.527 -0.000 0.000 0.342 263 F C 0.966 176.687 175.800 -0.133 0.000 1.127 263 F CA -1.108 56.774 58.000 -0.197 0.000 0.975 263 F CB 1.075 40.032 39.000 -0.072 0.000 1.146 263 F HN -0.217 nan 8.300 nan 0.000 0.444 264 Y N 0.585 121.001 120.300 0.193 0.000 2.540 264 Y HA 0.370 4.919 4.550 -0.000 0.000 0.371 264 Y C 1.270 177.232 175.900 0.104 0.000 1.337 264 Y CA 0.028 58.204 58.100 0.126 0.000 1.590 264 Y CB 1.149 39.661 38.460 0.086 0.000 1.676 264 Y HN 0.628 nan 8.280 nan 0.000 0.614 265 S N -1.176 114.741 115.700 0.361 0.000 3.609 265 S HA 0.438 4.908 4.470 -0.001 0.000 0.182 265 S C -1.003 173.656 174.600 0.099 0.000 0.942 265 S CA 0.429 58.739 58.200 0.183 0.000 1.310 265 S CB -0.274 63.030 63.200 0.173 0.000 1.020 265 S HN 0.881 nan 8.310 nan 0.000 0.841 272 S N 1.400 117.120 115.700 0.033 0.000 2.439 272 S HA 0.129 4.599 4.470 -0.001 0.000 0.224 272 S C -1.527 173.092 174.600 0.032 0.000 1.029 272 S CA 0.943 59.168 58.200 0.042 0.000 0.946 272 S CB -0.498 62.726 63.200 0.040 0.000 0.797 272 S HN 0.635 nan 8.310 nan 0.000 0.504 273 P HA -0.007 nan 4.420 nan 0.000 0.225 273 P C 1.209 178.516 177.300 0.011 0.000 1.148 273 P CA 0.947 64.052 63.100 0.010 0.000 0.779 273 P CB -0.430 31.273 31.700 0.005 0.000 0.780 274 G N -0.500 108.314 108.800 0.022 0.000 2.985 274 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.209 274 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.209 274 G C 1.340 176.270 174.900 0.051 0.000 1.165 274 G CA 0.033 45.151 45.100 0.030 0.000 0.776 274 G HN 0.234 nan 8.290 nan 0.000 0.541 275 M N 0.126 119.761 119.600 0.057 0.000 2.193 275 M HA 0.140 4.620 4.480 -0.001 0.000 0.265 275 M C 2.406 178.713 176.300 0.012 0.000 1.071 275 M CA 1.363 56.710 55.300 0.080 0.000 1.140 275 M CB -0.165 32.492 32.600 0.095 0.000 1.369 275 M HN 0.157 nan 8.290 nan 0.000 0.423 276 K N -0.173 120.218 120.400 -0.016 0.000 2.113 276 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 276 K C 1.584 178.137 176.600 -0.079 0.000 1.047 276 K CA 2.274 58.525 56.287 -0.061 0.000 0.928 276 K CB -0.143 32.330 32.500 -0.046 0.000 0.716 276 K HN 0.603 nan 8.250 nan 0.000 0.446 277 T N -1.411 113.119 114.554 -0.040 0.000 2.978 277 T HA 0.016 4.366 4.350 -0.001 0.000 0.262 277 T C 1.742 176.429 174.700 -0.022 0.000 1.063 277 T CA 0.389 62.468 62.100 -0.035 0.000 1.140 277 T CB -0.132 68.728 68.868 -0.013 0.000 0.886 277 T HN 0.228 nan 8.240 nan 0.000 0.470 278 R N 0.551 121.062 120.500 0.017 0.000 2.189 278 R HA 0.160 4.500 4.340 -0.001 0.000 0.223 278 R C 2.212 178.508 176.300 -0.007 0.000 1.092 278 R CA 0.925 57.083 56.100 0.096 0.000 0.989 278 R CB -0.517 29.921 30.300 0.229 0.000 0.876 278 R HN 0.450 nan 8.270 nan 0.000 0.457 279 I N 0.780 121.177 120.570 -0.288 0.000 2.277 279 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 279 I C 2.501 178.415 176.117 -0.337 0.000 1.094 279 I CA 1.156 62.054 61.300 -0.669 0.000 1.393 279 I CB -0.180 37.436 38.000 -0.640 0.000 1.078 279 I HN 0.136 nan 8.210 nan 0.000 0.417 280 R N 0.636 121.004 120.500 -0.221 0.000 2.115 280 R HA -0.054 4.286 4.340 -0.001 0.000 0.226 280 R C 1.973 178.229 176.300 -0.075 0.000 1.100 280 R CA 1.020 57.023 56.100 -0.162 0.000 0.980 280 R CB -0.392 29.827 30.300 -0.134 0.000 0.875 280 R HN 0.234 nan 8.270 nan 0.000 0.445 281 M N 0.552 120.135 119.600 -0.028 0.000 2.349 281 M HA 0.139 4.619 4.480 -0.001 0.000 0.266 281 M C 0.964 177.313 176.300 0.082 0.000 1.076 281 M CA 1.307 56.620 55.300 0.021 0.000 1.126 281 M CB -0.331 32.287 32.600 0.030 0.000 1.392 281 M HN 0.611 nan 8.290 nan 0.000 0.440 282 G N 2.106 111.004 108.800 0.164 0.000 2.212 282 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.255 282 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.255 282 G C -0.201 174.894 174.900 0.325 0.000 1.062 282 G CA -0.062 45.256 45.100 0.363 0.000 0.815 282 G HN 0.515 nan 8.290 nan 0.000 0.497 283 Q N -0.397 119.608 119.800 0.341 0.000 2.377 283 Q HA 0.608 4.947 4.340 -0.001 0.000 0.249 283 Q C 0.028 176.166 176.000 0.229 0.000 1.005 283 Q CA -0.551 55.352 55.803 0.167 0.000 0.912 283 Q CB 0.533 29.347 28.738 0.127 0.000 1.223 283 Q HN 0.788 nan 8.270 nan 0.000 0.459 284 Y N -0.529 119.693 120.300 -0.131 0.000 2.670 284 Y HA 0.695 5.245 4.550 -0.001 0.000 0.334 284 Y C -0.925 174.738 175.900 -0.395 0.000 1.185 284 Y CA -1.280 56.588 58.100 -0.387 0.000 1.053 284 Y CB 1.512 39.449 38.460 -0.871 0.000 1.298 284 Y HN 0.309 nan 8.280 nan 0.000 0.459 285 E N 0.094 120.135 120.200 -0.265 0.000 2.450 285 E HA 0.508 4.858 4.350 -0.001 0.000 0.272 285 E C -1.980 174.293 176.600 -0.545 0.000 0.967 285 E CA -1.104 55.063 56.400 -0.389 0.000 0.818 285 E CB 2.417 32.033 29.700 -0.140 0.000 1.401 285 E HN 0.555 nan 8.360 nan 0.000 0.450 286 F N 1.838 121.630 119.950 -0.263 0.000 2.366 286 F HA 0.304 4.831 4.527 -0.001 0.000 0.328 286 F C -2.047 173.667 175.800 -0.143 0.000 1.180 286 F CA -1.795 55.793 58.000 -0.687 0.000 1.232 286 F CB 0.494 39.035 39.000 -0.765 0.000 1.513 286 F HN 0.021 nan 8.300 nan 0.000 0.540 287 P HA 0.080 nan 4.420 nan 0.000 0.274 287 P C -0.338 177.178 177.300 0.360 0.000 1.231 287 P CA -0.282 62.988 63.100 0.283 0.000 0.790 287 P CB 0.827 32.684 31.700 0.262 0.000 0.951 288 N N 2.392 121.218 118.700 0.211 0.000 2.467 288 N HA 0.144 4.883 4.740 -0.001 0.000 0.262 288 N C -1.311 174.258 175.510 0.098 0.000 1.234 288 N CA -1.188 51.948 53.050 0.143 0.000 0.952 288 N CB -0.052 38.492 38.487 0.096 0.000 1.158 288 N HN 0.390 nan 8.380 nan 0.000 0.463 289 P HA 0.100 nan 4.420 nan 0.000 0.240 289 P C 0.272 177.430 177.300 -0.236 0.000 1.190 289 P CA 0.671 63.752 63.100 -0.032 0.000 0.781 289 P CB 0.565 32.277 31.700 0.020 0.000 0.931 290 E N -0.237 119.763 120.200 -0.333 0.000 2.077 290 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 290 E C 1.222 177.543 176.600 -0.465 0.000 0.989 290 E CA 1.441 57.443 56.400 -0.665 0.000 0.800 290 E CB -0.770 28.637 29.700 -0.489 0.000 0.746 290 E HN 0.403 nan 8.360 nan 0.000 0.452 291 W N 0.428 121.657 121.300 -0.118 0.000 3.290 291 W HA 0.117 4.777 4.660 -0.001 0.000 0.287 291 W C 1.896 178.373 176.519 -0.071 0.000 1.288 291 W CA 0.551 57.846 57.345 -0.083 0.000 1.725 291 W CB 0.080 29.547 29.460 0.013 0.000 1.103 291 W HN 0.021 nan 8.180 nan 0.000 0.670 292 S N -0.079 115.685 115.700 0.107 0.000 2.447 292 S HA -0.164 4.305 4.470 -0.001 0.000 0.233 292 S C 1.378 176.002 174.600 0.040 0.000 1.006 292 S CA 1.208 59.452 58.200 0.073 0.000 0.957 292 S CB -0.267 62.968 63.200 0.057 0.000 0.773 292 S HN 0.316 nan 8.310 nan 0.000 0.507 293 E N 1.165 121.373 120.200 0.015 0.000 2.340 293 E HA 0.171 4.520 4.350 -0.001 0.000 0.194 293 E C 0.195 176.789 176.600 -0.009 0.000 0.996 293 E CA 0.071 56.473 56.400 0.004 0.000 0.869 293 E CB -0.176 29.524 29.700 0.001 0.000 0.835 293 E HN 0.353 nan 8.360 nan 0.000 0.493 294 V N 3.873 123.779 119.914 -0.013 0.000 2.521 294 V HA -0.013 4.106 4.120 -0.001 0.000 0.286 294 V C 0.733 176.809 176.094 -0.031 0.000 1.034 294 V CA -0.297 61.988 62.300 -0.026 0.000 1.045 294 V CB 0.766 32.584 31.823 -0.008 0.000 0.974 294 V HN 0.177 nan 8.190 nan 0.000 0.480 295 S N 2.972 118.645 115.700 -0.044 0.000 2.563 295 S HA 0.011 4.480 4.470 -0.001 0.000 0.284 295 S C 1.054 175.583 174.600 -0.118 0.000 1.331 295 S CA -0.095 58.073 58.200 -0.054 0.000 1.047 295 S CB 0.815 64.007 63.200 -0.015 0.000 0.859 295 S HN 0.820 nan 8.310 nan 0.000 0.514 296 E N 1.166 121.307 120.200 -0.099 0.000 2.160 296 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 296 E C 1.801 178.318 176.600 -0.138 0.000 0.991 296 E CA 1.814 58.136 56.400 -0.129 0.000 0.810 296 E CB -0.296 29.357 29.700 -0.077 0.000 0.742 296 E HN 0.863 nan 8.360 nan 0.000 0.466 297 E N -0.524 119.618 120.200 -0.097 0.000 2.118 297 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 297 E C 1.818 178.308 176.600 -0.184 0.000 0.992 297 E CA 1.585 57.947 56.400 -0.063 0.000 0.804 297 E CB 0.152 29.863 29.700 0.018 0.000 0.741 297 E HN 0.258 nan 8.360 nan 0.000 0.458 298 V N 1.018 120.714 119.914 -0.363 0.000 2.407 298 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 298 V C 2.234 178.063 176.094 -0.442 0.000 1.041 298 V CA 1.659 63.580 62.300 -0.632 0.000 1.040 298 V CB -0.439 30.895 31.823 -0.816 0.000 0.671 298 V HN 0.162 nan 8.190 nan 0.000 0.455 299 K N -0.450 119.687 120.400 -0.437 0.000 2.113 299 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 299 K C 2.157 178.577 176.600 -0.301 0.000 1.047 299 K CA 1.862 57.748 56.287 -0.668 0.000 0.928 299 K CB -0.314 31.598 32.500 -0.980 0.000 0.716 299 K HN 0.249 nan 8.250 nan 0.000 0.446 300 M N 0.805 120.289 119.600 -0.193 0.000 2.132 300 M HA -0.099 4.381 4.480 -0.001 0.000 0.263 300 M C 1.904 178.195 176.300 -0.014 0.000 1.065 300 M CA 1.187 56.454 55.300 -0.055 0.000 1.122 300 M CB -0.331 32.256 32.600 -0.022 0.000 1.365 300 M HN 0.119 nan 8.290 nan 0.000 0.411 301 L N -0.203 120.963 121.223 -0.094 0.000 2.046 301 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 301 L C 2.079 178.926 176.870 -0.038 0.000 1.077 301 L CA 1.856 56.627 54.840 -0.116 0.000 0.747 301 L CB -0.718 41.080 42.059 -0.434 0.000 0.896 301 L HN 0.364 nan 8.230 nan 0.000 0.432 302 I N -0.813 119.728 120.570 -0.050 0.000 2.226 302 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 302 I C 2.697 178.874 176.117 0.099 0.000 1.100 302 I CA 1.145 62.468 61.300 0.037 0.000 1.374 302 I CB -0.364 37.715 38.000 0.133 0.000 1.057 302 I HN 0.252 nan 8.210 nan 0.000 0.413 303 R N 0.554 121.175 120.500 0.202 0.000 2.117 303 R HA -0.237 4.103 4.340 -0.001 0.000 0.243 303 R C 1.932 178.334 176.300 0.170 0.000 1.143 303 R CA 2.042 58.297 56.100 0.259 0.000 0.968 303 R CB -0.366 30.075 30.300 0.234 0.000 0.863 303 R HN 0.363 nan 8.270 nan 0.000 0.444 304 N N -0.317 118.455 118.700 0.120 0.000 2.416 304 N HA -0.003 4.737 4.740 -0.001 0.000 0.177 304 N C 1.375 176.955 175.510 0.117 0.000 1.036 304 N CA 0.354 53.474 53.050 0.117 0.000 0.901 304 N CB 0.243 38.798 38.487 0.113 0.000 0.976 304 N HN 0.127 nan 8.380 nan 0.000 0.444 305 L N -0.332 120.941 121.223 0.084 0.000 2.375 305 L HA 0.125 4.465 4.340 -0.001 0.000 0.215 305 L C 0.856 177.747 176.870 0.036 0.000 1.108 305 L CA 0.449 55.323 54.840 0.057 0.000 0.830 305 L CB 0.136 42.195 42.059 0.001 0.000 0.959 305 L HN 0.194 nan 8.230 nan 0.000 0.457 306 L N -0.131 121.085 121.223 -0.012 0.000 2.791 306 L HA 0.139 4.479 4.340 -0.001 0.000 0.239 306 L C 0.345 177.422 176.870 0.345 0.000 1.203 306 L CA -0.087 54.699 54.840 -0.089 0.000 1.002 306 L CB -0.090 41.705 42.059 -0.440 0.000 1.295 306 L HN 0.060 nan 8.230 nan 0.000 0.504 307 K N 0.509 121.093 120.400 0.306 0.000 2.412 307 K HA 0.023 4.343 4.320 -0.001 0.000 0.281 307 K C 1.474 178.249 176.600 0.291 0.000 1.027 307 K CA 0.196 56.643 56.287 0.266 0.000 0.989 307 K CB 1.239 33.836 32.500 0.161 0.000 0.935 307 K HN 0.135 nan 8.250 nan 0.000 0.475 308 T N -1.147 113.531 114.554 0.207 0.000 2.951 308 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 308 T C 0.752 175.417 174.700 -0.059 0.000 1.073 308 T CA 0.544 62.676 62.100 0.053 0.000 1.134 308 T CB 0.034 68.912 68.868 0.018 0.000 0.884 308 T HN 0.468 nan 8.240 nan 0.000 0.479 309 E N 3.713 123.898 120.200 -0.025 0.000 2.070 309 E HA 0.208 4.558 4.350 -0.001 0.000 0.282 309 E C -1.466 175.070 176.600 -0.107 0.000 1.104 309 E CA -3.022 53.327 56.400 -0.086 0.000 0.876 309 E CB 1.134 30.805 29.700 -0.048 0.000 1.055 309 E HN 0.124 nan 8.360 nan 0.000 0.401 310 P HA -0.223 nan 4.420 nan 0.000 0.217 310 P C 0.977 178.199 177.300 -0.129 0.000 1.148 310 P CA 1.730 64.694 63.100 -0.228 0.000 0.828 310 P CB -0.010 31.372 31.700 -0.529 0.000 0.783 311 T N -3.708 110.760 114.554 -0.143 0.000 3.023 311 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 311 T C 1.982 176.687 174.700 0.008 0.000 1.093 311 T CA 0.601 62.678 62.100 -0.039 0.000 1.129 311 T CB -0.795 68.062 68.868 -0.020 0.000 0.899 311 T HN 0.134 nan 8.240 nan 0.000 0.491 312 Q N 0.228 120.031 119.800 0.005 0.000 2.369 312 Q HA 0.140 4.479 4.340 -0.001 0.000 0.206 312 Q C 1.058 177.097 176.000 0.064 0.000 0.963 312 Q CA 0.174 55.999 55.803 0.037 0.000 0.894 312 Q CB 0.073 28.833 28.738 0.038 0.000 0.965 312 Q HN 0.492 nan 8.270 nan 0.000 0.475 313 R N 0.907 121.448 120.500 0.068 0.000 2.543 313 R HA 0.123 4.462 4.340 -0.001 0.000 0.277 313 R C 0.113 176.476 176.300 0.105 0.000 1.074 313 R CA -0.144 56.016 56.100 0.100 0.000 1.076 313 R CB 0.498 30.865 30.300 0.111 0.000 0.993 313 R HN 0.124 nan 8.270 nan 0.000 0.459 314 M N 2.590 122.266 119.600 0.126 0.000 2.252 314 M HA -0.008 4.472 4.480 -0.001 0.000 0.333 314 M C 0.107 176.495 176.300 0.147 0.000 1.111 314 M CA 0.487 55.874 55.300 0.145 0.000 1.140 314 M CB 0.732 33.444 32.600 0.187 0.000 1.538 314 M HN 0.768 nan 8.290 nan 0.000 0.448 315 T N 1.462 116.107 114.554 0.151 0.000 2.847 315 T HA 0.224 4.574 4.350 -0.001 0.000 0.279 315 T C 0.840 175.654 174.700 0.189 0.000 0.984 315 T CA -0.863 61.332 62.100 0.158 0.000 0.988 315 T CB 0.929 69.880 68.868 0.138 0.000 1.040 315 T HN 0.723 nan 8.240 nan 0.000 0.528 316 I N 0.941 121.622 120.570 0.186 0.000 2.394 316 I HA -0.044 4.125 4.170 -0.001 0.000 0.251 316 I C 2.315 178.563 176.117 0.218 0.000 1.136 316 I CA 1.703 63.095 61.300 0.155 0.000 1.425 316 I CB -0.820 37.202 38.000 0.037 0.000 1.079 316 I HN 0.895 nan 8.210 nan 0.000 0.425 317 T N 0.134 114.796 114.554 0.179 0.000 2.812 317 T HA -0.124 4.226 4.350 -0.001 0.000 0.264 317 T C 1.702 176.499 174.700 0.162 0.000 1.042 317 T CA 1.550 63.742 62.100 0.153 0.000 1.140 317 T CB -0.242 68.695 68.868 0.114 0.000 0.870 317 T HN 0.448 nan 8.240 nan 0.000 0.445 318 E N 0.320 120.624 120.200 0.173 0.000 2.153 318 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 318 E C 1.757 178.489 176.600 0.221 0.000 0.988 318 E CA 0.768 57.269 56.400 0.168 0.000 0.811 318 E CB -0.237 29.561 29.700 0.162 0.000 0.746 318 E HN 0.499 nan 8.360 nan 0.000 0.466 319 F N 1.063 121.079 119.950 0.111 0.000 2.113 319 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 319 F C 2.057 177.932 175.800 0.125 0.000 1.103 319 F CA 1.139 59.209 58.000 0.117 0.000 1.248 319 F CB 0.047 39.092 39.000 0.074 0.000 0.999 319 F HN -0.071 nan 8.300 nan 0.000 0.475 320 M N 0.407 120.151 119.600 0.241 0.000 2.446 320 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 320 M C 1.127 177.441 176.300 0.024 0.000 1.066 320 M CA 1.012 56.372 55.300 0.101 0.000 1.087 320 M CB -1.323 31.375 32.600 0.162 0.000 1.406 320 M HN 0.247 nan 8.290 nan 0.000 0.459 321 N N -0.973 117.757 118.700 0.050 0.000 2.325 321 N HA -0.037 4.702 4.740 -0.001 0.000 0.182 321 N C 0.458 175.984 175.510 0.027 0.000 1.088 321 N CA 0.139 53.210 53.050 0.034 0.000 0.879 321 N CB -0.071 38.443 38.487 0.044 0.000 0.983 321 N HN 0.363 nan 8.380 nan 0.000 0.471 322 H N 3.564 122.590 119.070 -0.073 0.000 3.034 322 H HA 0.014 4.570 4.556 -0.001 0.000 0.324 322 H C -1.348 173.957 175.328 -0.038 0.000 1.015 322 H CA -0.772 55.240 56.048 -0.061 0.000 1.429 322 H CB 1.344 31.039 29.762 -0.112 0.000 1.429 322 H HN 0.029 nan 8.280 nan 0.000 0.585 323 P HA -0.190 nan 4.420 nan 0.000 0.217 323 P C 1.587 179.002 177.300 0.193 0.000 1.148 323 P CA 1.145 64.272 63.100 0.045 0.000 0.828 323 P CB -0.167 31.506 31.700 -0.045 0.000 0.783 324 W N 0.554 122.002 121.300 0.247 0.000 2.374 324 W HA -0.106 4.554 4.660 -0.001 0.000 0.288 324 W C 1.941 178.428 176.519 -0.054 0.000 1.218 324 W CA 1.131 58.518 57.345 0.069 0.000 1.245 324 W CB -0.273 29.188 29.460 0.002 0.000 1.126 324 W HN -0.220 nan 8.180 nan 0.000 0.545 325 I N -0.729 119.848 120.570 0.011 0.000 2.628 325 I HA -0.201 3.968 4.170 -0.001 0.000 0.255 325 I C 2.305 178.329 176.117 -0.154 0.000 1.119 325 I CA 0.835 62.016 61.300 -0.198 0.000 1.448 325 I CB -1.381 36.428 38.000 -0.319 0.000 1.133 325 I HN -0.017 nan 8.210 nan 0.000 0.438 326 M N 0.684 120.239 119.600 -0.075 0.000 2.082 326 M HA -0.212 4.268 4.480 -0.001 0.000 0.258 326 M C 0.633 176.888 176.300 -0.075 0.000 1.071 326 M CA 1.838 57.104 55.300 -0.055 0.000 1.103 326 M CB -0.861 31.724 32.600 -0.026 0.000 1.307 326 M HN 0.238 nan 8.290 nan 0.000 0.409 327 Q N -0.360 119.389 119.800 -0.085 0.000 2.730 327 Q HA 0.224 4.564 4.340 -0.001 0.000 0.244 327 Q C 1.005 176.905 176.000 -0.167 0.000 1.176 327 Q CA -0.335 55.408 55.803 -0.098 0.000 1.024 327 Q CB 0.554 29.253 28.738 -0.065 0.000 1.215 327 Q HN 0.184 nan 8.270 nan 0.000 0.542 328 S N 0.056 115.632 115.700 -0.207 0.000 2.383 328 S HA -0.166 4.303 4.470 -0.001 0.000 0.229 328 S C 1.910 176.371 174.600 -0.231 0.000 1.030 328 S CA 1.901 59.925 58.200 -0.294 0.000 1.002 328 S CB -0.135 62.918 63.200 -0.246 0.000 0.829 328 S HN 0.784 nan 8.310 nan 0.000 0.467 329 T N 0.097 114.560 114.554 -0.151 0.000 3.148 329 T HA 0.114 4.464 4.350 -0.001 0.000 0.253 329 T C 1.068 175.711 174.700 -0.095 0.000 1.134 329 T CA 0.584 62.616 62.100 -0.112 0.000 1.051 329 T CB -0.231 68.590 68.868 -0.079 0.000 0.959 329 T HN 0.549 nan 8.240 nan 0.000 0.525 330 K N 0.929 121.269 120.400 -0.101 0.000 2.414 330 K HA 0.376 4.695 4.320 -0.001 0.000 0.204 330 K C -0.416 176.143 176.600 -0.069 0.000 1.026 330 K CA -0.400 55.845 56.287 -0.070 0.000 1.108 330 K CB 0.618 33.089 32.500 -0.049 0.000 0.855 330 K HN 0.164 nan 8.250 nan 0.000 0.517 331 V N 4.230 124.072 119.914 -0.120 0.000 2.498 331 V HA 0.240 4.360 4.120 -0.001 0.000 0.279 331 V C -2.049 174.005 176.094 -0.066 0.000 1.048 331 V CA -2.011 60.224 62.300 -0.109 0.000 0.967 331 V CB 0.998 32.643 31.823 -0.297 0.000 0.988 331 V HN 0.338 nan 8.190 nan 0.000 0.473 332 P HA -0.020 nan 4.420 nan 0.000 0.265 332 P C 0.021 177.296 177.300 -0.040 0.000 1.187 332 P CA 0.107 63.199 63.100 -0.014 0.000 0.766 332 P CB 0.571 32.279 31.700 0.015 0.000 0.820 333 Q N 0.176 119.946 119.800 -0.049 0.000 2.431 333 Q HA -0.015 4.325 4.340 -0.001 0.000 0.210 333 Q C 0.800 176.762 176.000 -0.064 0.000 0.958 333 Q CA 0.395 56.158 55.803 -0.067 0.000 0.957 333 Q CB -0.642 28.062 28.738 -0.056 0.000 1.007 333 Q HN 0.545 nan 8.270 nan 0.000 0.511 334 T N 2.240 116.766 114.554 -0.047 0.000 2.905 334 T HA 0.069 4.419 4.350 -0.001 0.000 0.299 334 T C -2.464 172.199 174.700 -0.061 0.000 1.024 334 T CA -1.084 60.992 62.100 -0.040 0.000 1.151 334 T CB 0.647 69.502 68.868 -0.021 0.000 0.987 334 T HN -0.014 nan 8.240 nan 0.000 0.535 335 P HA 0.399 nan 4.420 nan 0.000 0.284 335 P C -0.878 176.408 177.300 -0.024 0.000 1.253 335 P CA -0.804 62.266 63.100 -0.051 0.000 0.800 335 P CB 0.615 32.288 31.700 -0.044 0.000 0.961 336 L N 2.766 123.982 121.223 -0.012 0.000 2.332 336 L HA 0.338 4.678 4.340 -0.001 0.000 0.269 336 L C 1.566 178.503 176.870 0.112 0.000 1.016 336 L CA -0.567 54.304 54.840 0.050 0.000 0.809 336 L CB -0.175 41.882 42.059 -0.004 0.000 1.280 336 L HN 0.429 nan 8.230 nan 0.000 0.447 337 H N -0.627 118.393 119.070 -0.082 0.000 2.555 337 H HA 0.010 4.566 4.556 -0.001 0.000 0.269 337 H C 1.500 176.804 175.328 -0.040 0.000 0.988 337 H CA 0.872 56.889 56.048 -0.052 0.000 1.178 337 H CB -0.202 29.524 29.762 -0.060 0.000 1.373 337 H HN 0.642 nan 8.280 nan 0.000 0.588 338 T N -0.601 114.006 114.554 0.088 0.000 2.620 338 T HA -0.294 4.055 4.350 -0.001 0.000 0.267 338 T C 2.321 176.997 174.700 -0.041 0.000 1.044 338 T CA 1.856 63.966 62.100 0.016 0.000 1.161 338 T CB -0.481 68.458 68.868 0.118 0.000 0.862 338 T HN 0.379 nan 8.240 nan 0.000 0.438 339 S N 0.168 115.859 115.700 -0.015 0.000 2.365 339 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 339 S C 2.200 176.760 174.600 -0.067 0.000 1.039 339 S CA 1.573 59.733 58.200 -0.067 0.000 1.033 339 S CB -0.210 62.977 63.200 -0.022 0.000 0.887 339 S HN 0.460 nan 8.310 nan 0.000 0.447 340 R N -0.056 120.419 120.500 -0.040 0.000 2.066 340 R HA 0.047 4.387 4.340 -0.001 0.000 0.224 340 R C 2.133 178.409 176.300 -0.039 0.000 1.122 340 R CA 1.264 57.340 56.100 -0.039 0.000 0.974 340 R CB -0.372 29.909 30.300 -0.032 0.000 0.871 340 R HN 0.345 nan 8.270 nan 0.000 0.435 341 V N 1.702 121.609 119.914 -0.012 0.000 2.568 341 V HA -0.239 3.880 4.120 -0.001 0.000 0.253 341 V C 2.162 178.195 176.094 -0.103 0.000 1.072 341 V CA 1.176 63.474 62.300 -0.004 0.000 1.084 341 V CB -0.440 31.430 31.823 0.077 0.000 0.676 341 V HN 0.282 nan 8.190 nan 0.000 0.469 342 L N 0.673 121.791 121.223 -0.175 0.000 2.068 342 L HA -0.088 4.252 4.340 -0.001 0.000 0.204 342 L C 2.574 179.277 176.870 -0.279 0.000 1.076 342 L CA 1.978 56.621 54.840 -0.329 0.000 0.753 342 L CB -0.746 41.120 42.059 -0.322 0.000 0.910 342 L HN 0.462 nan 8.230 nan 0.000 0.439 343 K N -1.131 119.172 120.400 -0.161 0.000 2.167 343 K HA -0.160 4.160 4.320 -0.001 0.000 0.203 343 K C 1.778 178.330 176.600 -0.079 0.000 1.052 343 K CA 1.302 57.524 56.287 -0.109 0.000 0.956 343 K CB -0.515 31.944 32.500 -0.069 0.000 0.735 343 K HN 0.273 nan 8.250 nan 0.000 0.451 344 E N 0.826 120.984 120.200 -0.068 0.000 2.515 344 E HA -0.129 4.220 4.350 -0.001 0.000 0.201 344 E C -0.024 176.555 176.600 -0.035 0.000 1.071 344 E CA 0.461 56.839 56.400 -0.038 0.000 0.880 344 E CB 0.208 29.895 29.700 -0.022 0.000 0.828 344 E HN 0.222 nan 8.360 nan 0.000 0.540 345 D N -0.611 119.746 120.400 -0.071 0.000 2.908 345 D HA 0.084 4.724 4.640 -0.001 0.000 0.361 345 D C 0.499 176.772 176.300 -0.044 0.000 1.416 345 D CA -0.099 53.873 54.000 -0.046 0.000 0.796 345 D CB 0.306 41.072 40.800 -0.056 0.000 1.185 345 D HN -0.096 nan 8.370 nan 0.000 0.451 346 K N 0.273 120.660 120.400 -0.021 0.000 2.209 346 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 346 K C 1.674 178.347 176.600 0.122 0.000 1.048 346 K CA 1.168 57.474 56.287 0.031 0.000 0.940 346 K CB 0.458 32.972 32.500 0.024 0.000 0.729 346 K HN 0.109 nan 8.250 nan 0.000 0.451 347 E N 0.824 121.086 120.200 0.103 0.000 1.996 347 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 347 E C 1.080 177.774 176.600 0.157 0.000 1.002 347 E CA 1.464 57.930 56.400 0.110 0.000 0.840 347 E CB -0.631 29.115 29.700 0.078 0.000 0.786 347 E HN 0.429 nan 8.360 nan 0.000 0.469 348 R N 0.239 120.845 120.500 0.177 0.000 4.160 348 R HA 0.084 4.424 4.340 -0.001 0.000 0.216 348 R C 0.663 177.162 176.300 0.331 0.000 2.009 348 R CA 0.073 56.295 56.100 0.203 0.000 1.664 348 R CB -0.876 29.534 30.300 0.184 0.000 1.216 348 R HN 0.275 nan 8.270 nan 0.000 0.648 349 W N 0.907 122.229 121.300 0.037 0.000 2.075 349 W HA 0.220 4.880 4.660 -0.000 0.000 0.332 349 W C -0.627 175.913 176.519 0.035 0.000 0.905 349 W CA 0.096 57.461 57.345 0.033 0.000 2.126 349 W CB 0.662 30.137 29.460 0.025 0.000 1.143 349 W HN 0.412 nan 8.180 nan 0.000 0.542 350 E N 0.000 120.258 120.200 0.097 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 350 E CA 0.000 56.430 56.400 0.050 0.000 0.976 350 E CB 0.000 29.744 29.700 0.074 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440