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_I DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYX XXXXXXXPGM 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 0.000 175.943 175.800 0.239 0.000 0.967 46 F CA 0.000 58.081 58.000 0.134 0.000 1.383 46 F CB 0.000 39.047 39.000 0.078 0.000 1.145 47 H N 3.872 122.894 119.070 -0.079 0.000 2.690 47 H HA 0.603 5.159 4.556 -0.001 0.000 0.289 47 H C -0.185 175.100 175.328 -0.071 0.000 1.089 47 H CA -0.838 55.194 56.048 -0.026 0.000 1.299 47 H CB 0.633 30.383 29.762 -0.019 0.000 1.405 47 H HN 0.281 nan 8.280 nan 0.000 0.463 48 V N 0.609 120.619 119.914 0.160 0.000 2.547 48 V HA 0.599 4.719 4.120 -0.001 0.000 0.299 48 V C -0.062 176.099 176.094 0.112 0.000 1.040 48 V CA -0.987 61.385 62.300 0.120 0.000 0.913 48 V CB 2.268 34.195 31.823 0.172 0.000 0.992 48 V HN 0.363 nan 8.190 nan 0.000 0.449 49 K N 2.342 122.800 120.400 0.095 0.000 2.208 49 K HA 0.544 4.863 4.320 -0.001 0.000 0.247 49 K C 0.117 176.796 176.600 0.132 0.000 0.953 49 K CA -0.289 56.050 56.287 0.086 0.000 0.837 49 K CB 2.122 34.647 32.500 0.042 0.000 1.131 49 K HN 1.062 nan 8.250 nan 0.000 0.431 50 S N -0.133 115.664 115.700 0.160 0.000 2.579 50 S HA 0.357 4.826 4.470 -0.001 0.000 0.275 50 S C 0.674 175.496 174.600 0.369 0.000 1.345 50 S CA -0.495 57.830 58.200 0.210 0.000 1.031 50 S CB 0.892 64.199 63.200 0.179 0.000 0.892 50 S HN 0.624 nan 8.310 nan 0.000 0.529 51 G N 0.268 109.222 108.800 0.257 0.000 2.563 51 G HA2 0.479 4.438 3.960 -0.001 0.000 0.283 51 G HA3 0.479 4.438 3.960 -0.001 0.000 0.283 51 G C -0.786 174.061 174.900 -0.089 0.000 1.309 51 G CA -0.915 44.330 45.100 0.242 0.000 1.022 51 G HN 0.788 nan 8.290 nan 0.000 0.501 52 L N -0.280 120.625 121.223 -0.529 0.000 2.260 52 L HA 0.469 4.808 4.340 -0.001 0.000 0.289 52 L C -0.003 176.549 176.870 -0.530 0.000 1.057 52 L CA -0.608 53.615 54.840 -1.028 0.000 0.811 52 L CB 1.348 42.629 42.059 -1.296 0.000 1.184 52 L HN 0.431 nan 8.230 nan 0.000 0.429 53 Q N 5.289 124.817 119.800 -0.454 0.000 2.360 53 Q HA 0.397 4.736 4.340 -0.001 0.000 0.254 53 Q C -0.962 174.845 176.000 -0.322 0.000 0.975 53 Q CA -0.222 55.403 55.803 -0.297 0.000 0.912 53 Q CB 0.588 29.201 28.738 -0.209 0.000 1.212 53 Q HN 0.633 nan 8.270 nan 0.000 0.452 54 I N 4.545 124.950 120.570 -0.274 0.000 2.436 54 I HA 0.111 4.281 4.170 -0.001 0.000 0.289 54 I C 0.409 176.375 176.117 -0.252 0.000 1.083 54 I CA -0.190 60.953 61.300 -0.262 0.000 1.372 54 I CB 0.317 38.203 38.000 -0.190 0.000 1.408 54 I HN 0.505 nan 8.210 nan 0.000 0.516 55 K N 6.360 126.536 120.400 -0.373 0.000 2.350 55 K HA 0.115 4.434 4.320 -0.001 0.000 0.279 55 K C 0.762 177.249 176.600 -0.188 0.000 1.027 55 K CA -0.366 55.702 56.287 -0.365 0.000 0.969 55 K CB 1.385 33.437 32.500 -0.747 0.000 0.954 55 K HN 0.399 nan 8.250 nan 0.000 0.474 56 K N 1.414 121.769 120.400 -0.076 0.000 2.367 56 K HA 0.007 4.326 4.320 -0.001 0.000 0.195 56 K C 0.567 177.207 176.600 0.067 0.000 1.060 56 K CA 0.179 56.467 56.287 0.001 0.000 1.022 56 K CB 0.060 32.551 32.500 -0.014 0.000 0.894 56 K HN 0.722 nan 8.250 nan 0.000 0.540 57 N N 1.411 120.167 118.700 0.093 0.000 2.399 57 N HA 0.049 4.788 4.740 -0.001 0.000 0.250 57 N C -0.228 175.391 175.510 0.182 0.000 1.272 57 N CA -0.045 53.077 53.050 0.120 0.000 0.928 57 N CB 0.742 39.294 38.487 0.108 0.000 1.158 57 N HN -0.136 nan 8.380 nan 0.000 0.463 58 A N 1.163 124.046 122.820 0.106 0.000 2.511 58 A HA 0.071 4.391 4.320 -0.001 0.000 0.242 58 A C 1.467 179.058 177.584 0.012 0.000 1.069 58 A CA -0.505 51.569 52.037 0.062 0.000 0.763 58 A CB -0.308 18.713 19.000 0.036 0.000 1.001 58 A HN 0.860 nan 8.150 nan 0.000 0.498 59 I N 2.659 123.147 120.570 -0.137 0.000 2.493 59 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 59 I C 1.895 177.921 176.117 -0.152 0.000 1.160 59 I CA 1.626 62.667 61.300 -0.431 0.000 1.445 59 I CB -0.073 37.537 38.000 -0.651 0.000 1.086 59 I HN 0.828 nan 8.210 nan 0.000 0.433 60 I N -2.276 118.252 120.570 -0.070 0.000 3.083 60 I HA -0.150 4.019 4.170 -0.001 0.000 0.273 60 I C 1.360 177.477 176.117 0.000 0.000 1.297 60 I CA 0.905 62.198 61.300 -0.012 0.000 1.452 60 I CB -0.700 37.298 38.000 -0.002 0.000 1.078 60 I HN 0.070 nan 8.210 nan 0.000 0.484 61 D N 1.979 122.378 120.400 -0.002 0.000 2.144 61 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 61 D C 1.549 177.832 176.300 -0.029 0.000 0.978 61 D CA 1.289 55.290 54.000 0.002 0.000 0.833 61 D CB -0.059 40.756 40.800 0.025 0.000 0.961 61 D HN 0.510 nan 8.370 nan 0.000 0.470 62 D N -1.747 118.619 120.400 -0.058 0.000 2.422 62 D HA 0.040 4.679 4.640 -0.001 0.000 0.218 62 D C -0.077 175.962 176.300 -0.435 0.000 1.047 62 D CA 0.249 54.114 54.000 -0.225 0.000 0.885 62 D CB 0.685 41.356 40.800 -0.213 0.000 1.035 62 D HN 0.223 nan 8.370 nan 0.000 0.502 63 Y N 0.335 120.603 120.300 -0.052 0.000 2.512 63 Y HA 0.348 4.897 4.550 -0.001 0.000 0.348 63 Y C 0.117 176.025 175.900 0.014 0.000 0.990 63 Y CA -1.173 56.919 58.100 -0.013 0.000 1.033 63 Y CB 1.934 40.346 38.460 -0.079 0.000 1.259 63 Y HN -0.445 nan 8.280 nan 0.000 0.461 64 K N 1.767 122.316 120.400 0.249 0.000 2.234 64 K HA 0.597 4.917 4.320 -0.001 0.000 0.277 64 K C -1.605 175.123 176.600 0.212 0.000 1.038 64 K CA -0.409 55.998 56.287 0.201 0.000 0.888 64 K CB 0.704 33.334 32.500 0.217 0.000 1.091 64 K HN 0.520 nan 8.250 nan 0.000 0.467 65 V N 5.295 125.279 119.914 0.117 0.000 2.318 65 V HA 0.130 4.250 4.120 -0.001 0.000 0.271 65 V C 0.609 176.748 176.094 0.076 0.000 1.030 65 V CA -0.683 61.653 62.300 0.059 0.000 0.844 65 V CB 0.545 32.356 31.823 -0.019 0.000 1.015 65 V HN 1.007 nan 8.190 nan 0.000 0.460 66 T N 1.651 116.269 114.554 0.106 0.000 2.732 66 T HA 0.239 4.588 4.350 -0.001 0.000 0.287 66 T C 0.886 175.614 174.700 0.045 0.000 0.993 66 T CA 0.126 62.289 62.100 0.105 0.000 0.966 66 T CB 1.385 70.359 68.868 0.178 0.000 1.047 66 T HN 0.733 nan 8.240 nan 0.000 0.527 67 S N -0.958 114.770 115.700 0.047 0.000 2.664 67 S HA 0.193 4.663 4.470 -0.001 0.000 0.245 67 S C 0.334 174.952 174.600 0.030 0.000 1.019 67 S CA -0.684 57.532 58.200 0.027 0.000 0.996 67 S CB -0.390 62.828 63.200 0.029 0.000 0.878 67 S HN 0.836 nan 8.310 nan 0.000 0.493 68 Q N 2.105 121.927 119.800 0.037 0.000 2.286 68 Q HA 0.267 4.606 4.340 -0.001 0.000 0.265 68 Q C -0.805 175.205 176.000 0.017 0.000 1.080 68 Q CA -0.204 55.620 55.803 0.034 0.000 0.906 68 Q CB 0.638 29.405 28.738 0.049 0.000 1.227 68 Q HN 0.339 nan 8.270 nan 0.000 0.409 69 V N 6.898 126.824 119.914 0.021 0.000 2.521 69 V HA -0.049 4.070 4.120 -0.001 0.000 0.286 69 V C 1.075 177.180 176.094 0.019 0.000 1.034 69 V CA 0.463 62.773 62.300 0.017 0.000 1.045 69 V CB 0.847 32.684 31.823 0.024 0.000 0.974 69 V HN 0.873 nan 8.190 nan 0.000 0.480 70 L N 4.293 125.524 121.223 0.014 0.000 2.616 70 L HA 0.513 4.852 4.340 -0.001 0.000 0.229 70 L C 0.896 177.784 176.870 0.030 0.000 1.110 70 L CA 0.538 55.389 54.840 0.018 0.000 0.884 70 L CB 0.341 42.403 42.059 0.005 0.000 1.115 70 L HN 0.857 nan 8.230 nan 0.000 0.481 71 G N -0.072 108.748 108.800 0.033 0.000 2.361 71 G HA2 0.362 4.322 3.960 -0.001 0.000 0.299 71 G HA3 0.362 4.322 3.960 -0.001 0.000 0.299 71 G C -2.075 172.850 174.900 0.041 0.000 1.544 71 G CA -0.745 44.379 45.100 0.041 0.000 0.860 71 G HN -0.172 nan 8.290 nan 0.000 0.610 72 L N 1.659 122.908 121.223 0.044 0.000 2.280 72 L HA 0.668 5.007 4.340 -0.001 0.000 0.287 72 L C 1.134 178.039 176.870 0.058 0.000 1.023 72 L CA 0.070 54.938 54.840 0.046 0.000 0.819 72 L CB 1.546 43.630 42.059 0.041 0.000 1.212 72 L HN 0.861 nan 8.230 nan 0.000 0.420 73 G N 1.973 110.813 108.800 0.066 0.000 2.547 73 G HA2 0.358 4.318 3.960 -0.001 0.000 0.291 73 G HA3 0.358 4.318 3.960 -0.001 0.000 0.291 73 G C 0.954 175.912 174.900 0.097 0.000 1.211 73 G CA -0.296 44.856 45.100 0.087 0.000 0.950 73 G HN 0.753 nan 8.290 nan 0.000 0.504 74 I N -1.726 118.923 120.570 0.131 0.000 2.394 74 I HA 0.012 4.181 4.170 -0.001 0.000 0.251 74 I C 0.842 177.020 176.117 0.101 0.000 1.136 74 I CA 1.150 62.552 61.300 0.169 0.000 1.425 74 I CB -0.205 38.003 38.000 0.347 0.000 1.079 74 I HN 0.534 nan 8.210 nan 0.000 0.425 75 N N 0.480 119.224 118.700 0.073 0.000 2.733 75 N HA 0.541 5.280 4.740 -0.001 0.000 0.271 75 N C -0.176 175.362 175.510 0.046 0.000 1.720 75 N CA -0.199 52.877 53.050 0.043 0.000 0.803 75 N CB 0.953 39.448 38.487 0.013 0.000 1.208 75 N HN 0.513 nan 8.380 nan 0.000 0.498 76 G N 1.781 110.611 108.800 0.049 0.000 2.841 76 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.684 76 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.684 76 G C -0.985 173.941 174.900 0.043 0.000 1.273 76 G CA -1.174 43.951 45.100 0.043 0.000 0.811 76 G HN 0.532 nan 8.290 nan 0.000 0.631 77 K N -0.000 120.420 120.400 0.033 0.000 2.107 77 K HA 0.752 5.071 4.320 -0.001 0.000 0.251 77 K C -0.117 176.495 176.600 0.019 0.000 1.012 77 K CA -0.885 55.420 56.287 0.030 0.000 0.920 77 K CB 1.604 34.119 32.500 0.026 0.000 1.033 77 K HN 0.431 nan 8.250 nan 0.000 0.478 78 V N 2.415 122.341 119.914 0.020 0.000 2.435 78 V HA 0.329 4.448 4.120 -0.001 0.000 0.290 78 V C -0.222 175.867 176.094 -0.007 0.000 1.030 78 V CA -0.870 61.436 62.300 0.010 0.000 0.881 78 V CB 0.908 32.749 31.823 0.029 0.000 0.983 78 V HN 0.576 nan 8.190 nan 0.000 0.445 79 L N 3.166 124.370 121.223 -0.032 0.000 2.330 79 L HA 0.601 4.941 4.340 -0.001 0.000 0.271 79 L C -0.170 176.657 176.870 -0.072 0.000 1.013 79 L CA -0.857 53.958 54.840 -0.043 0.000 0.816 79 L CB 1.784 43.811 42.059 -0.053 0.000 1.287 79 L HN 0.569 nan 8.230 nan 0.000 0.435 80 Q N 2.864 122.615 119.800 -0.083 0.000 2.304 80 Q HA 0.548 4.888 4.340 -0.001 0.000 0.260 80 Q C -0.945 174.914 176.000 -0.235 0.000 0.965 80 Q CA 0.102 55.800 55.803 -0.175 0.000 0.898 80 Q CB 0.857 29.501 28.738 -0.157 0.000 1.196 80 Q HN 0.487 nan 8.270 nan 0.000 0.402 81 I N -0.545 119.825 120.570 -0.333 0.000 3.074 81 I HA 0.692 4.862 4.170 -0.001 0.000 0.310 81 I C -1.328 174.576 176.117 -0.356 0.000 1.153 81 I CA -1.273 59.888 61.300 -0.233 0.000 0.993 81 I CB 1.907 39.851 38.000 -0.094 0.000 1.237 81 I HN 0.434 nan 8.210 nan 0.000 0.443 82 F N 1.235 121.330 119.950 0.241 0.000 2.540 82 F HA 0.406 4.932 4.527 -0.001 0.000 0.317 82 F C 0.179 176.186 175.800 0.346 0.000 1.104 82 F CA -0.584 57.576 58.000 0.266 0.000 0.913 82 F CB 1.784 40.864 39.000 0.132 0.000 1.170 82 F HN 0.548 nan 8.300 nan 0.000 0.450 83 N N 2.361 121.388 118.700 0.545 0.000 2.427 83 N HA 0.017 4.756 4.740 -0.001 0.000 0.269 83 N C 1.090 176.662 175.510 0.104 0.000 1.235 83 N CA -0.013 53.166 53.050 0.215 0.000 0.934 83 N CB 0.693 39.364 38.487 0.306 0.000 1.121 83 N HN 0.600 nan 8.380 nan 0.000 0.480 84 K N 2.750 123.137 120.400 -0.022 0.000 2.074 84 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 84 K C 1.851 178.448 176.600 -0.005 0.000 1.048 84 K CA 1.404 57.692 56.287 0.002 0.000 0.926 84 K CB 0.113 32.591 32.500 -0.037 0.000 0.713 84 K HN 0.492 nan 8.250 nan 0.000 0.444 85 R N -1.253 119.226 120.500 -0.034 0.000 2.075 85 R HA -0.037 4.303 4.340 -0.001 0.000 0.226 85 R C 1.805 178.115 176.300 0.017 0.000 1.114 85 R CA 1.609 57.700 56.100 -0.015 0.000 0.972 85 R CB -0.145 30.136 30.300 -0.031 0.000 0.869 85 R HN 0.160 nan 8.270 nan 0.000 0.437 86 T N -0.364 114.217 114.554 0.046 0.000 3.044 86 T HA 0.023 4.372 4.350 -0.001 0.000 0.250 86 T C 0.302 175.057 174.700 0.092 0.000 1.081 86 T CA 0.110 62.256 62.100 0.076 0.000 1.040 86 T CB 0.263 69.199 68.868 0.113 0.000 0.962 86 T HN 0.194 nan 8.240 nan 0.000 0.506 87 Q N 0.167 120.034 119.800 0.110 0.000 2.261 87 Q HA -0.168 4.172 4.340 -0.001 0.000 0.155 87 Q C 0.189 176.312 176.000 0.204 0.000 0.598 87 Q CA 1.297 57.169 55.803 0.116 0.000 1.376 87 Q CB -1.294 27.469 28.738 0.042 0.000 1.356 87 Q HN 0.742 nan 8.270 nan 0.000 0.947 88 E N 1.659 121.969 120.200 0.183 0.000 2.418 88 E HA 0.112 4.461 4.350 -0.001 0.000 0.261 88 E C 0.151 176.789 176.600 0.064 0.000 1.070 88 E CA 0.161 56.615 56.400 0.090 0.000 0.931 88 E CB 0.503 30.207 29.700 0.006 0.000 0.954 88 E HN 0.181 nan 8.360 nan 0.000 0.439 89 K N 2.522 122.810 120.400 -0.187 0.000 2.130 89 K HA 0.436 4.755 4.320 -0.001 0.000 0.268 89 K C -1.006 175.211 176.600 -0.638 0.000 0.983 89 K CA -0.488 55.613 56.287 -0.310 0.000 0.893 89 K CB 1.017 33.386 32.500 -0.219 0.000 1.066 89 K HN 0.228 nan 8.250 nan 0.000 0.450 90 F N 0.030 119.889 119.950 -0.151 0.000 2.664 90 F HA 0.550 5.076 4.527 -0.001 0.000 0.317 90 F C -0.714 174.983 175.800 -0.172 0.000 1.108 90 F CA -1.191 56.746 58.000 -0.105 0.000 0.957 90 F CB 2.244 41.212 39.000 -0.053 0.000 1.365 90 F HN 0.697 nan 8.300 nan 0.000 0.475 91 A N 1.652 124.530 122.820 0.098 0.000 2.318 91 A HA 0.772 5.091 4.320 -0.001 0.000 0.324 91 A C -1.818 175.740 177.584 -0.043 0.000 1.170 91 A CA -0.559 51.477 52.037 -0.002 0.000 0.810 91 A CB 1.246 20.260 19.000 0.022 0.000 1.198 91 A HN 0.690 nan 8.150 nan 0.000 0.484 92 L N 1.992 123.164 121.223 -0.085 0.000 2.313 92 L HA 0.593 4.932 4.340 -0.001 0.000 0.283 92 L C -0.155 176.674 176.870 -0.068 0.000 1.013 92 L CA -0.234 54.535 54.840 -0.118 0.000 0.816 92 L CB 1.341 43.294 42.059 -0.177 0.000 1.236 92 L HN 0.671 nan 8.230 nan 0.000 0.419 93 K N 5.862 126.235 120.400 -0.044 0.000 2.206 93 K HA 0.513 4.832 4.320 -0.001 0.000 0.264 93 K C -1.196 175.389 176.600 -0.025 0.000 0.967 93 K CA -0.558 55.722 56.287 -0.010 0.000 0.844 93 K CB 1.104 33.626 32.500 0.036 0.000 1.099 93 K HN 0.713 nan 8.250 nan 0.000 0.441 94 M N 6.237 125.822 119.600 -0.025 0.000 2.101 94 M HA 0.345 4.824 4.480 -0.001 0.000 0.340 94 M C -1.166 175.135 176.300 0.002 0.000 1.057 94 M CA -0.688 54.590 55.300 -0.036 0.000 0.984 94 M CB 0.979 33.536 32.600 -0.070 0.000 1.560 94 M HN 0.464 nan 8.290 nan 0.000 0.435 95 L N 2.470 123.699 121.223 0.011 0.000 2.362 95 L HA 0.483 4.822 4.340 -0.001 0.000 0.271 95 L C -0.182 176.708 176.870 0.034 0.000 1.002 95 L CA -0.775 54.081 54.840 0.027 0.000 0.818 95 L CB 2.241 44.317 42.059 0.028 0.000 1.298 95 L HN 0.600 nan 8.230 nan 0.000 0.420 96 Q N 1.941 121.764 119.800 0.039 0.000 2.279 96 Q HA 0.075 4.414 4.340 -0.001 0.000 0.256 96 Q C -0.814 175.202 176.000 0.027 0.000 0.937 96 Q CA -0.603 55.226 55.803 0.044 0.000 0.933 96 Q CB 1.327 30.092 28.738 0.044 0.000 1.189 96 Q HN 0.442 nan 8.270 nan 0.000 0.417 97 D N 2.797 123.213 120.400 0.027 0.000 2.487 97 D HA 0.063 4.702 4.640 -0.001 0.000 0.243 97 D C -0.605 175.700 176.300 0.008 0.000 1.154 97 D CA 0.386 54.395 54.000 0.015 0.000 0.876 97 D CB 0.078 40.887 40.800 0.015 0.000 1.161 97 D HN 0.653 nan 8.370 nan 0.000 0.478 98 C N 2.629 121.931 119.300 0.002 0.000 3.216 98 C HA 0.415 4.875 4.460 -0.001 0.000 0.346 98 C C -1.972 173.014 174.990 -0.006 0.000 1.384 98 C CA -0.919 58.097 59.018 -0.003 0.000 1.208 98 C CB 0.973 28.709 27.740 -0.005 0.000 1.483 98 C HN 0.365 nan 8.230 nan 0.000 0.453 99 P HA -0.146 nan 4.420 nan 0.000 0.216 99 P C 1.399 178.692 177.300 -0.012 0.000 1.150 99 P CA 1.954 65.048 63.100 -0.011 0.000 0.843 99 P CB 0.031 31.723 31.700 -0.014 0.000 0.787 100 K N -0.217 120.171 120.400 -0.019 0.000 2.009 100 K HA -0.115 4.204 4.320 -0.001 0.000 0.210 100 K C 2.299 178.894 176.600 -0.009 0.000 1.049 100 K CA 1.764 58.035 56.287 -0.027 0.000 0.929 100 K CB -0.577 31.895 32.500 -0.046 0.000 0.714 100 K HN 0.037 nan 8.250 nan 0.000 0.440 101 A N 1.298 124.117 122.820 -0.001 0.000 1.930 101 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 101 A C 2.004 179.599 177.584 0.018 0.000 1.175 101 A CA 0.981 53.027 52.037 0.014 0.000 0.627 101 A CB -0.266 18.742 19.000 0.014 0.000 0.815 101 A HN 0.148 nan 8.150 nan 0.000 0.443 102 R N -0.471 120.034 120.500 0.008 0.000 2.105 102 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 102 R C 2.295 178.606 176.300 0.018 0.000 1.135 102 R CA 1.629 57.731 56.100 0.005 0.000 0.967 102 R CB -0.544 29.754 30.300 -0.003 0.000 0.861 102 R HN 0.635 nan 8.270 nan 0.000 0.442 103 R N 0.846 121.360 120.500 0.022 0.000 2.062 103 R HA -0.118 4.221 4.340 -0.001 0.000 0.229 103 R C 2.152 178.493 176.300 0.070 0.000 1.128 103 R CA 1.518 57.641 56.100 0.038 0.000 0.960 103 R CB -0.097 30.219 30.300 0.026 0.000 0.855 103 R HN 0.262 nan 8.270 nan 0.000 0.432 104 E N -0.157 120.090 120.200 0.078 0.000 2.048 104 E HA -0.231 4.118 4.350 -0.001 0.000 0.202 104 E C 1.788 178.469 176.600 0.134 0.000 1.021 104 E CA 2.267 58.750 56.400 0.138 0.000 0.825 104 E CB -0.056 29.727 29.700 0.137 0.000 0.756 104 E HN 0.184 nan 8.360 nan 0.000 0.454 105 V N 1.473 121.439 119.914 0.087 0.000 2.332 105 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 105 V C 2.538 178.685 176.094 0.088 0.000 1.055 105 V CA 2.118 64.455 62.300 0.062 0.000 1.038 105 V CB -0.617 31.210 31.823 0.006 0.000 0.651 105 V HN 0.339 nan 8.190 nan 0.000 0.450 106 E N -0.010 120.234 120.200 0.075 0.000 2.047 106 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 106 E C 2.216 178.894 176.600 0.130 0.000 0.987 106 E CA 1.315 57.773 56.400 0.097 0.000 0.799 106 E CB -0.138 29.598 29.700 0.060 0.000 0.752 106 E HN 0.546 nan 8.360 nan 0.000 0.449 107 L N -0.635 120.643 121.223 0.091 0.000 2.072 107 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 107 L C 2.647 179.451 176.870 -0.109 0.000 1.079 107 L CA 1.179 56.058 54.840 0.064 0.000 0.752 107 L CB -0.578 41.565 42.059 0.140 0.000 0.906 107 L HN 0.275 nan 8.230 nan 0.000 0.436 108 H N -0.697 118.123 119.070 -0.417 0.000 2.352 108 H HA -0.295 4.261 4.556 -0.001 0.000 0.299 108 H C 2.219 177.335 175.328 -0.353 0.000 1.097 108 H CA 1.896 57.410 56.048 -0.889 0.000 1.311 108 H CB -0.070 29.348 29.762 -0.573 0.000 1.377 108 H HN 0.445 nan 8.280 nan 0.000 0.504 109 W N 1.940 123.185 121.300 -0.092 0.000 2.338 109 W HA -0.228 4.431 4.660 -0.001 0.000 0.304 109 W C 2.165 178.675 176.519 -0.015 0.000 1.212 109 W CA 1.391 58.694 57.345 -0.069 0.000 1.264 109 W CB -0.264 29.155 29.460 -0.068 0.000 1.142 109 W HN 0.204 nan 8.180 nan 0.000 0.512 110 R N 0.527 121.006 120.500 -0.035 0.000 2.081 110 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 110 R C 2.481 178.760 176.300 -0.035 0.000 1.131 110 R CA 2.177 58.238 56.100 -0.066 0.000 0.960 110 R CB -0.728 29.605 30.300 0.055 0.000 0.856 110 R HN 0.116 nan 8.270 nan 0.000 0.436 111 A N -1.013 121.803 122.820 -0.007 0.000 2.208 111 A HA 0.008 4.328 4.320 -0.001 0.000 0.209 111 A C 1.849 179.437 177.584 0.007 0.000 1.161 111 A CA 0.884 53.019 52.037 0.164 0.000 0.782 111 A CB -0.223 18.886 19.000 0.182 0.000 0.816 111 A HN 0.319 nan 8.150 nan 0.000 0.477 112 S N -0.287 115.326 115.700 -0.145 0.000 2.447 112 S HA -0.184 4.286 4.470 -0.001 0.000 0.233 112 S C 1.952 176.409 174.600 -0.238 0.000 1.006 112 S CA 1.401 59.505 58.200 -0.160 0.000 0.957 112 S CB -0.358 62.669 63.200 -0.289 0.000 0.773 112 S HN 0.713 nan 8.310 nan 0.000 0.507 113 Q N 0.082 119.702 119.800 -0.299 0.000 2.135 113 Q HA -0.084 4.255 4.340 -0.001 0.000 0.204 113 Q C 1.401 177.188 176.000 -0.355 0.000 0.981 113 Q CA 0.851 56.482 55.803 -0.286 0.000 0.856 113 Q CB -0.593 28.021 28.738 -0.207 0.000 0.902 113 Q HN 0.646 nan 8.270 nan 0.000 0.425 114 C N 2.438 121.408 119.300 -0.551 0.000 2.596 114 C HA 0.029 4.488 4.460 -0.001 0.000 0.414 114 C C -1.115 173.713 174.990 -0.270 0.000 1.396 114 C CA -1.479 57.183 59.018 -0.594 0.000 1.698 114 C CB 0.360 27.701 27.740 -0.666 0.000 2.572 114 C HN 0.310 nan 8.230 nan 0.000 0.604 115 P HA -0.085 nan 4.420 nan 0.000 0.221 115 P C 0.649 177.743 177.300 -0.344 0.000 1.145 115 P CA 1.576 64.514 63.100 -0.270 0.000 0.795 115 P CB -0.152 31.360 31.700 -0.313 0.000 0.775 116 H N -1.514 117.506 119.070 -0.083 0.000 2.487 116 H HA 0.361 4.916 4.556 -0.001 0.000 0.290 116 H C 0.346 175.653 175.328 -0.034 0.000 1.081 116 H CA -0.177 55.836 56.048 -0.057 0.000 1.116 116 H CB 0.272 30.000 29.762 -0.057 0.000 1.560 116 H HN 0.200 nan 8.280 nan 0.000 0.548 117 I N 0.725 121.330 120.570 0.058 0.000 2.533 117 I HA 0.070 4.239 4.170 -0.001 0.000 0.290 117 I C 0.094 176.285 176.117 0.123 0.000 1.056 117 I CA -0.936 60.433 61.300 0.115 0.000 1.057 117 I CB 3.302 41.405 38.000 0.170 0.000 1.240 117 I HN -0.177 nan 8.210 nan 0.000 0.423 118 V N 7.087 127.113 119.914 0.188 0.000 2.644 118 V HA 0.033 4.153 4.120 -0.001 0.000 0.305 118 V C 0.455 176.693 176.094 0.240 0.000 1.053 118 V CA 0.380 62.802 62.300 0.203 0.000 1.186 118 V CB 0.530 32.496 31.823 0.238 0.000 0.895 118 V HN 0.749 nan 8.190 nan 0.000 0.490 119 R N 5.852 126.429 120.500 0.129 0.000 2.308 119 R HA 0.444 4.783 4.340 -0.001 0.000 0.305 119 R C -0.331 176.009 176.300 0.066 0.000 1.053 119 R CA -0.626 55.518 56.100 0.074 0.000 0.957 119 R CB 0.694 31.018 30.300 0.041 0.000 1.022 119 R HN 0.807 nan 8.270 nan 0.000 0.461 120 I N 4.940 125.519 120.570 0.016 0.000 2.416 120 I HA -0.033 4.136 4.170 -0.001 0.000 0.288 120 I C 1.146 177.333 176.117 0.118 0.000 1.051 120 I CA -0.204 61.107 61.300 0.019 0.000 1.375 120 I CB 1.665 39.679 38.000 0.023 0.000 1.407 120 I HN 0.563 nan 8.210 nan 0.000 0.516 121 V N 4.749 124.698 119.914 0.058 0.000 2.500 121 V HA 0.064 4.183 4.120 -0.001 0.000 0.243 121 V C 0.245 176.351 176.094 0.022 0.000 1.039 121 V CA 1.392 63.714 62.300 0.036 0.000 1.053 121 V CB -0.277 31.491 31.823 -0.091 0.000 0.695 121 V HN 0.750 nan 8.190 nan 0.000 0.463 122 D N -2.068 118.320 120.400 -0.019 0.000 2.663 122 D HA 0.442 5.082 4.640 -0.001 0.000 0.233 122 D C -1.519 174.724 176.300 -0.094 0.000 1.240 122 D CA -0.093 53.860 54.000 -0.078 0.000 0.774 122 D CB 3.030 43.835 40.800 0.008 0.000 1.443 122 D HN -0.127 nan 8.370 nan 0.000 0.441 123 V N 2.141 121.921 119.914 -0.225 0.000 2.531 123 V HA 0.448 4.568 4.120 -0.001 0.000 0.301 123 V C -0.990 174.956 176.094 -0.247 0.000 1.034 123 V CA -0.646 61.559 62.300 -0.157 0.000 0.865 123 V CB 1.261 32.972 31.823 -0.187 0.000 0.995 123 V HN 0.419 nan 8.190 nan 0.000 0.424 124 Y N 1.839 122.082 120.300 -0.096 0.000 2.420 124 Y HA 0.556 5.105 4.550 -0.001 0.000 0.334 124 Y C 0.381 176.246 175.900 -0.058 0.000 1.094 124 Y CA -0.730 57.330 58.100 -0.068 0.000 1.126 124 Y CB 1.792 40.219 38.460 -0.055 0.000 1.217 124 Y HN 0.613 nan 8.280 nan 0.000 0.462 125 E N 3.037 123.289 120.200 0.087 0.000 2.182 125 E HA 0.368 4.717 4.350 -0.001 0.000 0.258 125 E C -1.484 175.162 176.600 0.076 0.000 0.879 125 E CA -0.305 56.126 56.400 0.052 0.000 0.754 125 E CB 0.519 30.220 29.700 0.001 0.000 1.162 125 E HN 0.845 nan 8.360 nan 0.000 0.419 126 N N 3.205 121.952 118.700 0.078 0.000 2.469 126 N HA 0.457 5.196 4.740 -0.001 0.000 0.286 126 N C -1.110 174.448 175.510 0.081 0.000 1.275 126 N CA -0.818 52.279 53.050 0.079 0.000 0.790 126 N CB 1.656 40.186 38.487 0.071 0.000 1.446 126 N HN 0.257 nan 8.380 nan 0.000 0.501 127 L N 2.139 123.414 121.223 0.087 0.000 2.272 127 L HA 0.345 4.684 4.340 -0.001 0.000 0.289 127 L C -1.350 175.619 176.870 0.165 0.000 1.032 127 L CA -0.471 54.427 54.840 0.096 0.000 0.810 127 L CB 0.375 42.471 42.059 0.061 0.000 1.205 127 L HN 0.527 nan 8.230 nan 0.000 0.422 128 Y N 3.921 124.224 120.300 0.005 0.000 2.363 128 Y HA 0.508 5.057 4.550 -0.001 0.000 0.325 128 Y C 0.409 176.311 175.900 0.003 0.000 0.984 128 Y CA -1.028 57.074 58.100 0.003 0.000 1.248 128 Y CB 1.436 39.897 38.460 0.001 0.000 1.116 128 Y HN 0.687 nan 8.280 nan 0.000 0.470 129 A N 4.106 126.714 122.820 -0.353 0.000 2.667 129 A HA 0.015 4.334 4.320 -0.001 0.000 0.298 129 A C 1.582 179.071 177.584 -0.158 0.000 1.483 129 A CA 1.456 53.296 52.037 -0.328 0.000 0.738 129 A CB -2.062 16.619 19.000 -0.531 0.000 1.067 129 A HN 2.450 nan 8.150 nan 0.000 0.451 130 G N -1.667 107.087 108.800 -0.076 0.000 2.212 130 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.267 130 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.267 130 G C 0.205 175.092 174.900 -0.022 0.000 1.002 130 G CA 1.505 46.584 45.100 -0.036 0.000 0.729 130 G HN 1.308 nan 8.290 nan 0.000 0.517 131 R N -0.632 119.860 120.500 -0.013 0.000 2.750 131 R HA 0.536 4.876 4.340 -0.001 0.000 0.281 131 R C 0.371 176.698 176.300 0.046 0.000 0.972 131 R CA -0.908 55.199 56.100 0.011 0.000 0.912 131 R CB 1.303 31.605 30.300 0.004 0.000 1.187 131 R HN 0.159 nan 8.270 nan 0.000 0.464 132 K N 0.938 121.361 120.400 0.038 0.000 2.319 132 K HA 0.242 4.561 4.320 -0.001 0.000 0.265 132 K C -0.827 175.809 176.600 0.060 0.000 1.000 132 K CA 0.122 56.437 56.287 0.046 0.000 0.943 132 K CB 0.670 33.186 32.500 0.027 0.000 0.950 132 K HN 0.436 nan 8.250 nan 0.000 0.485 133 C N 2.889 122.226 119.300 0.061 0.000 2.701 133 C HA 0.319 4.778 4.460 -0.001 0.000 0.336 133 C C -1.233 173.779 174.990 0.038 0.000 1.123 133 C CA -1.063 57.990 59.018 0.059 0.000 1.326 133 C CB 0.967 28.753 27.740 0.077 0.000 1.833 133 C HN 0.543 nan 8.230 nan 0.000 0.473 134 L N 4.336 125.574 121.223 0.025 0.000 2.265 134 L HA 0.565 4.904 4.340 -0.001 0.000 0.288 134 L C -0.246 176.631 176.870 0.012 0.000 1.058 134 L CA 0.200 55.050 54.840 0.016 0.000 0.809 134 L CB 0.784 42.846 42.059 0.005 0.000 1.179 134 L HN 0.560 nan 8.230 nan 0.000 0.429 135 L N 5.641 126.879 121.223 0.026 0.000 2.298 135 L HA 0.548 4.887 4.340 -0.001 0.000 0.284 135 L C -0.174 176.706 176.870 0.015 0.000 1.013 135 L CA -0.354 54.484 54.840 -0.002 0.000 0.824 135 L CB 1.700 43.736 42.059 -0.039 0.000 1.221 135 L HN 0.402 nan 8.230 nan 0.000 0.418 136 I N 3.812 124.367 120.570 -0.024 0.000 2.321 136 I HA 0.316 4.486 4.170 -0.001 0.000 0.291 136 I C -0.212 175.862 176.117 -0.072 0.000 0.998 136 I CA -0.776 60.502 61.300 -0.037 0.000 1.227 136 I CB 1.913 39.887 38.000 -0.043 0.000 1.368 136 I HN 0.227 nan 8.210 nan 0.000 0.466 137 V N 7.634 127.495 119.914 -0.088 0.000 2.383 137 V HA 0.450 4.570 4.120 -0.001 0.000 0.275 137 V C 0.289 176.335 176.094 -0.082 0.000 1.036 137 V CA -0.395 61.804 62.300 -0.168 0.000 0.889 137 V CB 1.214 32.835 31.823 -0.337 0.000 0.985 137 V HN 0.702 nan 8.190 nan 0.000 0.459 138 M N 2.843 122.439 119.600 -0.008 0.000 2.644 138 M HA 0.685 5.164 4.480 -0.001 0.000 0.304 138 M C -0.165 176.267 176.300 0.219 0.000 1.215 138 M CA -0.880 54.466 55.300 0.078 0.000 0.871 138 M CB 1.976 34.616 32.600 0.067 0.000 1.740 138 M HN 0.713 nan 8.290 nan 0.000 0.464 139 E N 0.368 120.714 120.200 0.243 0.000 2.467 139 E HA 0.084 4.433 4.350 -0.001 0.000 0.264 139 E C -1.038 175.640 176.600 0.131 0.000 1.020 139 E CA -0.498 56.056 56.400 0.257 0.000 0.945 139 E CB 0.787 30.584 29.700 0.160 0.000 0.942 139 E HN 0.667 nan 8.360 nan 0.000 0.449 140 C N 4.732 124.045 119.300 0.022 0.000 2.373 140 C HA 0.261 4.720 4.460 -0.001 0.000 0.354 140 C C 0.313 175.301 174.990 -0.004 0.000 1.249 140 C CA -0.587 58.417 59.018 -0.023 0.000 1.784 140 C CB -1.442 26.222 27.740 -0.126 0.000 2.408 140 C HN 0.668 nan 8.230 nan 0.000 0.542 141 L N 6.480 127.717 121.223 0.024 0.000 2.512 141 L HA 0.253 4.592 4.340 -0.001 0.000 0.247 141 L C 0.735 177.630 176.870 0.042 0.000 1.204 141 L CA -0.044 54.820 54.840 0.040 0.000 1.153 141 L CB -0.057 42.032 42.059 0.051 0.000 1.415 141 L HN 0.756 nan 8.230 nan 0.000 0.406 142 D N -0.910 119.506 120.400 0.028 0.000 2.349 142 D HA -0.052 4.587 4.640 -0.001 0.000 0.224 142 D C 1.845 178.171 176.300 0.044 0.000 1.029 142 D CA 0.224 54.240 54.000 0.027 0.000 0.879 142 D CB 0.289 41.093 40.800 0.007 0.000 0.906 142 D HN 0.362 nan 8.370 nan 0.000 0.528 143 G N -0.154 108.690 108.800 0.072 0.000 2.559 143 G HA2 0.276 4.235 3.960 -0.001 0.000 0.216 143 G HA3 0.276 4.235 3.960 -0.001 0.000 0.216 143 G C 1.021 175.989 174.900 0.113 0.000 1.126 143 G CA 0.088 45.242 45.100 0.091 0.000 0.778 143 G HN 0.729 nan 8.290 nan 0.000 0.543 144 G N -0.429 108.435 108.800 0.107 0.000 2.760 144 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.246 144 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.246 144 G C -0.258 174.720 174.900 0.128 0.000 1.359 144 G CA -0.301 44.860 45.100 0.100 0.000 0.861 144 G HN 0.494 nan 8.290 nan 0.000 0.541 145 E N -0.526 119.739 120.200 0.107 0.000 2.408 145 E HA 0.302 4.652 4.350 -0.001 0.000 0.259 145 E C 1.615 178.272 176.600 0.096 0.000 1.110 145 E CA -0.126 56.326 56.400 0.087 0.000 0.929 145 E CB 1.020 30.788 29.700 0.113 0.000 0.971 145 E HN 0.621 nan 8.360 nan 0.000 0.438 146 L N 1.545 122.741 121.223 -0.044 0.000 2.012 146 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 146 L C 1.599 178.383 176.870 -0.143 0.000 1.073 146 L CA 1.821 56.575 54.840 -0.144 0.000 0.748 146 L CB -0.277 41.478 42.059 -0.506 0.000 0.891 146 L HN 0.589 nan 8.230 nan 0.000 0.431 147 F N -1.155 118.853 119.950 0.098 0.000 2.748 147 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 147 F C 2.237 178.046 175.800 0.015 0.000 1.154 147 F CA 0.471 58.500 58.000 0.048 0.000 1.446 147 F CB -0.208 38.869 39.000 0.128 0.000 1.112 147 F HN 0.061 nan 8.300 nan 0.000 0.584 148 S N -0.225 115.585 115.700 0.182 0.000 2.406 148 S HA -0.043 4.427 4.470 -0.001 0.000 0.224 148 S C 2.023 176.649 174.600 0.042 0.000 1.030 148 S CA 0.468 58.733 58.200 0.108 0.000 0.958 148 S CB -0.083 63.182 63.200 0.108 0.000 0.811 148 S HN 0.315 nan 8.310 nan 0.000 0.489 149 R N 0.713 121.233 120.500 0.033 0.000 2.092 149 R HA 0.026 4.366 4.340 -0.001 0.000 0.231 149 R C 1.864 178.107 176.300 -0.094 0.000 1.119 149 R CA 0.987 57.058 56.100 -0.048 0.000 0.970 149 R CB -0.316 29.911 30.300 -0.121 0.000 0.864 149 R HN 0.324 nan 8.270 nan 0.000 0.440 150 I N 0.752 121.257 120.570 -0.110 0.000 2.315 150 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 150 I C 2.257 178.267 176.117 -0.177 0.000 1.117 150 I CA 1.337 62.480 61.300 -0.262 0.000 1.404 150 I CB -1.091 36.703 38.000 -0.344 0.000 1.071 150 I HN 0.257 nan 8.210 nan 0.000 0.419 151 Q N 0.500 120.246 119.800 -0.090 0.000 2.500 151 Q HA -0.159 4.180 4.340 -0.001 0.000 0.213 151 Q C -0.433 175.529 176.000 -0.063 0.000 0.974 151 Q CA 0.759 56.513 55.803 -0.081 0.000 0.918 151 Q CB 0.114 28.818 28.738 -0.056 0.000 0.980 151 Q HN 0.387 nan 8.270 nan 0.000 0.505 152 D N 0.191 120.555 120.400 -0.060 0.000 2.683 152 D HA 0.258 4.897 4.640 -0.001 0.000 0.309 152 D C -0.539 175.734 176.300 -0.044 0.000 1.238 152 D CA -0.089 53.884 54.000 -0.044 0.000 0.936 152 D CB 0.632 41.411 40.800 -0.036 0.000 1.001 152 D HN 0.089 nan 8.370 nan 0.000 0.505 153 R N -0.207 120.269 120.500 -0.039 0.000 3.057 153 R HA 0.860 5.199 4.340 -0.001 0.000 0.108 153 R C 0.075 176.362 176.300 -0.022 0.000 0.620 153 R CA -0.762 55.322 56.100 -0.026 0.000 0.400 153 R CB 0.447 30.737 30.300 -0.016 0.000 0.615 153 R HN 0.211 nan 8.270 nan 0.000 0.330 158 F N 1.964 121.893 119.950 -0.035 0.000 2.394 158 F HA 0.605 5.131 4.527 -0.001 0.000 0.340 158 F C 0.977 176.764 175.800 -0.023 0.000 1.105 158 F CA 0.536 58.523 58.000 -0.022 0.000 1.124 158 F CB 1.446 40.439 39.000 -0.012 0.000 1.145 158 F HN 0.819 nan 8.300 nan 0.000 0.505 159 T N 0.897 115.165 114.554 -0.477 0.000 2.932 159 T HA 0.230 4.579 4.350 -0.001 0.000 0.289 159 T C 0.727 175.137 174.700 -0.484 0.000 1.039 159 T CA -0.742 61.139 62.100 -0.364 0.000 1.024 159 T CB 1.744 70.490 68.868 -0.203 0.000 1.090 159 T HN 0.820 nan 8.240 nan 0.000 0.496 160 E N 0.410 120.463 120.200 -0.245 0.000 2.160 160 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 160 E C 2.143 178.656 176.600 -0.146 0.000 0.991 160 E CA 1.068 57.401 56.400 -0.113 0.000 0.810 160 E CB -0.001 29.718 29.700 0.031 0.000 0.742 160 E HN 0.690 nan 8.360 nan 0.000 0.466 161 R N 0.515 120.893 120.500 -0.203 0.000 2.092 161 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 161 R C 1.873 178.004 176.300 -0.281 0.000 1.119 161 R CA 1.694 57.645 56.100 -0.249 0.000 0.970 161 R CB 0.014 30.204 30.300 -0.184 0.000 0.864 161 R HN 0.181 nan 8.270 nan 0.000 0.440 162 E N -0.056 119.962 120.200 -0.303 0.000 2.152 162 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 162 E C 1.902 178.384 176.600 -0.196 0.000 0.983 162 E CA 0.953 57.209 56.400 -0.239 0.000 0.818 162 E CB -0.017 29.537 29.700 -0.243 0.000 0.758 162 E HN 0.473 nan 8.360 nan 0.000 0.467 163 A N 0.924 123.553 122.820 -0.318 0.000 1.898 163 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 163 A C 2.250 179.814 177.584 -0.033 0.000 1.181 163 A CA 1.693 53.718 52.037 -0.019 0.000 0.620 163 A CB -0.588 18.450 19.000 0.064 0.000 0.819 163 A HN 0.232 nan 8.150 nan 0.000 0.442 164 S N -0.516 114.953 115.700 -0.385 0.000 2.382 164 S HA -0.201 4.269 4.470 -0.001 0.000 0.228 164 S C 1.857 176.204 174.600 -0.422 0.000 1.027 164 S CA 1.760 59.424 58.200 -0.892 0.000 0.991 164 S CB -0.324 62.017 63.200 -1.431 0.000 0.823 164 S HN 0.651 nan 8.310 nan 0.000 0.469 165 E N 0.223 120.267 120.200 -0.260 0.000 2.106 165 E HA -0.013 4.336 4.350 -0.001 0.000 0.192 165 E C 1.973 178.540 176.600 -0.054 0.000 0.984 165 E CA 1.261 57.578 56.400 -0.138 0.000 0.806 165 E CB -0.151 29.494 29.700 -0.090 0.000 0.750 165 E HN 0.575 nan 8.360 nan 0.000 0.458 166 I N 0.439 121.010 120.570 0.003 0.000 2.163 166 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 166 I C 2.250 178.379 176.117 0.020 0.000 1.081 166 I CA 0.740 62.067 61.300 0.044 0.000 1.353 166 I CB -0.152 37.926 38.000 0.130 0.000 1.054 166 I HN 0.181 nan 8.210 nan 0.000 0.407 167 M N 0.494 120.141 119.600 0.079 0.000 2.149 167 M HA -0.238 4.242 4.480 -0.001 0.000 0.261 167 M C 2.265 178.661 176.300 0.159 0.000 1.064 167 M CA 1.667 57.072 55.300 0.174 0.000 1.102 167 M CB -1.166 31.649 32.600 0.359 0.000 1.369 167 M HN 0.203 nan 8.290 nan 0.000 0.408 168 K N 0.173 120.591 120.400 0.031 0.000 2.097 168 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 168 K C 2.096 178.646 176.600 -0.082 0.000 1.050 168 K CA 1.803 58.089 56.287 -0.002 0.000 0.938 168 K CB 0.034 32.484 32.500 -0.083 0.000 0.718 168 K HN 0.365 nan 8.250 nan 0.000 0.442 169 S N 0.241 115.831 115.700 -0.183 0.000 2.414 169 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 169 S C 1.993 176.302 174.600 -0.484 0.000 1.022 169 S CA 0.626 58.514 58.200 -0.520 0.000 0.958 169 S CB -0.425 62.464 63.200 -0.518 0.000 0.797 169 S HN 0.329 nan 8.310 nan 0.000 0.493 170 I N 2.455 122.888 120.570 -0.229 0.000 2.142 170 I HA -0.059 4.110 4.170 -0.001 0.000 0.240 170 I C 3.003 179.031 176.117 -0.149 0.000 1.078 170 I CA 1.238 62.432 61.300 -0.177 0.000 1.343 170 I CB -1.257 36.668 38.000 -0.126 0.000 1.046 170 I HN 0.475 nan 8.210 nan 0.000 0.405 171 G N 0.431 109.200 108.800 -0.052 0.000 2.513 171 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 171 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 171 G C 1.518 176.406 174.900 -0.020 0.000 1.160 171 G CA 1.034 46.139 45.100 0.008 0.000 0.767 171 G HN 0.439 nan 8.290 nan 0.000 0.571 172 E N 0.394 120.563 120.200 -0.051 0.000 2.085 172 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 172 E C 2.974 179.585 176.600 0.018 0.000 0.994 172 E CA 0.817 57.203 56.400 -0.023 0.000 0.801 172 E CB -0.216 29.436 29.700 -0.079 0.000 0.743 172 E HN 0.441 nan 8.360 nan 0.000 0.453 173 A N 1.470 124.267 122.820 -0.038 0.000 1.858 173 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 173 A C 2.127 179.723 177.584 0.020 0.000 1.190 173 A CA 1.230 53.287 52.037 0.034 0.000 0.617 173 A CB -0.507 18.489 19.000 -0.008 0.000 0.827 173 A HN 0.129 nan 8.150 nan 0.000 0.443 174 I N 0.262 120.765 120.570 -0.110 0.000 2.208 174 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 174 I C 2.660 178.610 176.117 -0.278 0.000 1.097 174 I CA 2.094 63.242 61.300 -0.254 0.000 1.363 174 I CB -1.573 36.190 38.000 -0.396 0.000 1.051 174 I HN 0.654 nan 8.210 nan 0.000 0.413 175 Q N 0.256 119.987 119.800 -0.115 0.000 2.096 175 Q HA -0.279 4.060 4.340 -0.001 0.000 0.204 175 Q C 2.465 178.519 176.000 0.090 0.000 0.982 175 Q CA 1.896 57.695 55.803 -0.007 0.000 0.850 175 Q CB -0.425 28.350 28.738 0.063 0.000 0.901 175 Q HN 0.517 nan 8.270 nan 0.000 0.422 176 Y N 0.541 120.853 120.300 0.019 0.000 2.163 176 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 176 Y C 1.787 177.739 175.900 0.086 0.000 1.136 176 Y CA 1.643 59.775 58.100 0.053 0.000 1.147 176 Y CB -0.185 38.309 38.460 0.056 0.000 0.987 176 Y HN 0.113 nan 8.280 nan 0.000 0.509 177 L N -0.704 120.632 121.223 0.188 0.000 2.012 177 L HA -0.331 4.009 4.340 -0.001 0.000 0.210 177 L C 2.489 179.470 176.870 0.184 0.000 1.073 177 L CA 2.016 56.969 54.840 0.190 0.000 0.748 177 L CB -0.869 41.357 42.059 0.278 0.000 0.891 177 L HN 0.395 nan 8.230 nan 0.000 0.431 178 H N -1.096 117.985 119.070 0.018 0.000 2.387 178 H HA -0.131 4.425 4.556 -0.001 0.000 0.299 178 H C 2.544 177.850 175.328 -0.036 0.000 1.090 178 H CA 1.219 57.270 56.048 0.004 0.000 1.332 178 H CB 0.142 29.918 29.762 0.023 0.000 1.386 178 H HN 0.433 nan 8.280 nan 0.000 0.516 179 S N 1.415 117.147 115.700 0.054 0.000 2.423 179 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 179 S C 1.796 176.328 174.600 -0.113 0.000 1.014 179 S CA 0.895 59.073 58.200 -0.036 0.000 0.965 179 S CB -0.622 62.543 63.200 -0.060 0.000 0.785 179 S HN 0.568 nan 8.310 nan 0.000 0.495 180 I N -1.692 118.770 120.570 -0.180 0.000 3.884 180 I HA 0.453 4.622 4.170 -0.001 0.000 0.330 180 I C -0.312 175.768 176.117 -0.063 0.000 1.451 180 I CA -0.534 60.668 61.300 -0.164 0.000 1.165 180 I CB -1.240 36.593 38.000 -0.278 0.000 1.097 180 I HN 0.042 nan 8.210 nan 0.000 0.404 181 N N 1.650 120.332 118.700 -0.031 0.000 2.756 181 N HA -0.135 4.605 4.740 -0.001 0.000 0.248 181 N C -0.938 174.578 175.510 0.010 0.000 1.062 181 N CA 0.686 53.725 53.050 -0.017 0.000 0.696 181 N CB -1.042 37.430 38.487 -0.024 0.000 0.946 181 N HN 0.562 nan 8.380 nan 0.000 0.548 182 I N -0.056 120.547 120.570 0.054 0.000 2.466 182 I HA 0.607 4.777 4.170 -0.001 0.000 0.289 182 I C 0.070 176.274 176.117 0.145 0.000 1.026 182 I CA -0.884 60.481 61.300 0.108 0.000 1.078 182 I CB 1.876 39.982 38.000 0.177 0.000 1.249 182 I HN 0.135 nan 8.210 nan 0.000 0.429 183 A N 3.825 126.702 122.820 0.095 0.000 2.301 183 A HA 0.369 4.688 4.320 -0.001 0.000 0.312 183 A C 0.315 177.988 177.584 0.148 0.000 1.182 183 A CA -0.235 51.872 52.037 0.116 0.000 0.826 183 A CB 0.413 19.431 19.000 0.031 0.000 1.134 183 A HN 0.921 nan 8.150 nan 0.000 0.501 184 H N 1.545 120.659 119.070 0.074 0.000 2.384 184 H HA 0.053 4.608 4.556 -0.001 0.000 0.300 184 H C 0.903 176.218 175.328 -0.021 0.000 1.057 184 H CA 1.687 57.703 56.048 -0.053 0.000 1.370 184 H CB 0.067 29.736 29.762 -0.155 0.000 1.417 184 H HN 0.774 nan 8.280 nan 0.000 0.527 185 R N -0.601 119.986 120.500 0.144 0.000 3.994 185 R HA -0.197 4.142 4.340 -0.001 0.000 0.403 185 R C -0.744 175.543 176.300 -0.022 0.000 1.126 185 R CA 1.155 57.298 56.100 0.071 0.000 1.143 185 R CB -2.138 28.221 30.300 0.098 0.000 1.695 185 R HN 0.510 nan 8.270 nan 0.000 0.555 186 D N -0.105 120.384 120.400 0.149 0.000 3.453 186 D HA 0.144 4.783 4.640 -0.001 0.000 0.312 186 D C -0.937 175.458 176.300 0.158 0.000 1.349 186 D CA -0.136 53.869 54.000 0.008 0.000 0.739 186 D CB 0.761 41.444 40.800 -0.194 0.000 1.312 186 D HN -0.033 nan 8.370 nan 0.000 0.628 187 V N 2.937 122.879 119.914 0.047 0.000 2.370 187 V HA 0.305 4.424 4.120 -0.001 0.000 0.257 187 V C 0.384 176.439 176.094 -0.065 0.000 1.064 187 V CA 0.113 62.328 62.300 -0.142 0.000 0.975 187 V CB 0.114 31.824 31.823 -0.188 0.000 1.067 187 V HN 0.229 nan 8.190 nan 0.000 0.485 188 K N 4.332 124.698 120.400 -0.057 0.000 2.480 188 K HA 0.663 4.982 4.320 -0.001 0.000 0.258 188 K C -2.591 174.018 176.600 0.016 0.000 0.990 188 K CA -2.034 54.248 56.287 -0.008 0.000 0.857 188 K CB 1.664 34.151 32.500 -0.022 0.000 1.384 188 K HN -0.023 nan 8.250 nan 0.000 0.446 189 P HA -0.249 nan 4.420 nan 0.000 0.218 189 P C 0.258 177.612 177.300 0.090 0.000 1.154 189 P CA 1.644 64.862 63.100 0.196 0.000 0.872 189 P CB 0.105 32.062 31.700 0.429 0.000 0.790 190 E N -1.496 118.740 120.200 0.061 0.000 2.418 190 E HA -0.075 4.274 4.350 -0.001 0.000 0.197 190 E C 1.089 177.701 176.600 0.019 0.000 1.026 190 E CA 0.730 57.157 56.400 0.045 0.000 0.862 190 E CB -0.819 28.898 29.700 0.028 0.000 0.799 190 E HN 0.463 nan 8.360 nan 0.000 0.518 191 N N -0.266 118.429 118.700 -0.008 0.000 2.270 191 N HA 0.147 4.887 4.740 -0.001 0.000 0.198 191 N C -0.664 174.803 175.510 -0.072 0.000 1.117 191 N CA -0.095 52.941 53.050 -0.023 0.000 0.845 191 N CB 0.508 38.981 38.487 -0.024 0.000 0.980 191 N HN 0.012 nan 8.380 nan 0.000 0.486 192 L N 2.173 123.337 121.223 -0.098 0.000 2.301 192 L HA 0.479 4.818 4.340 -0.001 0.000 0.278 192 L C -0.855 175.910 176.870 -0.176 0.000 1.022 192 L CA -0.353 54.386 54.840 -0.169 0.000 0.854 192 L CB 0.892 42.813 42.059 -0.229 0.000 1.226 192 L HN -0.074 nan 8.230 nan 0.000 0.429 193 L N 1.950 123.078 121.223 -0.158 0.000 2.301 193 L HA 0.577 4.917 4.340 -0.001 0.000 0.264 193 L C -1.061 175.707 176.870 -0.170 0.000 1.016 193 L CA -0.983 53.796 54.840 -0.102 0.000 0.821 193 L CB 1.939 43.996 42.059 -0.004 0.000 1.346 193 L HN 0.242 nan 8.230 nan 0.000 0.429 194 Y N -0.820 119.477 120.300 -0.004 0.000 2.420 194 Y HA 0.189 4.738 4.550 -0.001 0.000 0.334 194 Y C 1.519 177.420 175.900 0.002 0.000 1.094 194 Y CA -0.302 57.797 58.100 -0.001 0.000 1.126 194 Y CB 1.997 40.452 38.460 -0.009 0.000 1.217 194 Y HN 0.721 nan 8.280 nan 0.000 0.462 195 T N -2.328 112.339 114.554 0.189 0.000 2.821 195 T HA -0.001 4.348 4.350 -0.001 0.000 0.267 195 T C 0.565 175.306 174.700 0.070 0.000 1.046 195 T CA 1.203 63.360 62.100 0.094 0.000 1.139 195 T CB -0.264 68.643 68.868 0.065 0.000 0.871 195 T HN 0.532 nan 8.240 nan 0.000 0.454 196 S N -0.796 114.950 115.700 0.076 0.000 2.776 196 S HA 0.542 5.011 4.470 -0.001 0.000 0.292 196 S C 0.171 174.773 174.600 0.003 0.000 1.187 196 S CA -1.179 57.039 58.200 0.029 0.000 0.834 196 S CB 2.030 65.235 63.200 0.009 0.000 1.199 196 S HN 0.050 nan 8.310 nan 0.000 0.514 197 K N -0.092 120.297 120.400 -0.020 0.000 2.314 197 K HA 0.163 4.483 4.320 -0.001 0.000 0.198 197 K C 0.083 176.639 176.600 -0.074 0.000 1.045 197 K CA 0.122 56.377 56.287 -0.053 0.000 0.988 197 K CB -0.050 32.429 32.500 -0.034 0.000 0.783 197 K HN 0.460 nan 8.250 nan 0.000 0.484 198 R N 1.837 122.308 120.500 -0.048 0.000 2.619 198 R HA -0.069 4.270 4.340 -0.001 0.000 0.268 198 R C -1.610 174.648 176.300 -0.071 0.000 0.990 198 R CA -0.523 55.550 56.100 -0.046 0.000 1.092 198 R CB -0.060 30.225 30.300 -0.025 0.000 0.935 198 R HN 0.047 nan 8.270 nan 0.000 0.415 199 P HA -0.123 nan 4.420 nan 0.000 0.230 199 P C -0.433 176.829 177.300 -0.064 0.000 1.158 199 P CA 1.180 64.230 63.100 -0.082 0.000 0.769 199 P CB 0.034 31.701 31.700 -0.054 0.000 0.807 200 N N -1.076 117.603 118.700 -0.035 0.000 2.279 200 N HA 0.303 5.042 4.740 -0.001 0.000 0.226 200 N C 0.344 175.866 175.510 0.020 0.000 1.126 200 N CA -0.501 52.546 53.050 -0.005 0.000 0.846 200 N CB -0.127 38.358 38.487 -0.002 0.000 1.050 200 N HN -0.055 nan 8.380 nan 0.000 0.502 201 A N 0.836 123.665 122.820 0.015 0.000 2.483 201 A HA 0.296 4.616 4.320 -0.001 0.000 0.238 201 A C 0.270 177.983 177.584 0.214 0.000 1.070 201 A CA -0.224 51.867 52.037 0.090 0.000 0.770 201 A CB 0.136 19.186 19.000 0.083 0.000 1.008 201 A HN 0.310 nan 8.150 nan 0.000 0.497 202 I N 1.955 122.630 120.570 0.175 0.000 2.428 202 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 202 I C 0.097 176.293 176.117 0.131 0.000 1.019 202 I CA -0.432 60.951 61.300 0.138 0.000 1.351 202 I CB 0.880 38.871 38.000 -0.016 0.000 1.412 202 I HN 0.586 nan 8.210 nan 0.000 0.513 203 L N 7.944 129.185 121.223 0.031 0.000 2.319 203 L HA 0.305 4.645 4.340 -0.001 0.000 0.280 203 L C -0.135 176.698 176.870 -0.063 0.000 1.099 203 L CA 0.394 55.051 54.840 -0.305 0.000 0.828 203 L CB 0.022 41.804 42.059 -0.462 0.000 1.150 203 L HN 0.505 nan 8.230 nan 0.000 0.442 204 K N 4.955 125.282 120.400 -0.123 0.000 2.371 204 K HA 0.465 4.784 4.320 -0.001 0.000 0.251 204 K C -1.476 175.092 176.600 -0.054 0.000 0.934 204 K CA -1.075 55.196 56.287 -0.028 0.000 0.798 204 K CB 2.444 34.946 32.500 0.003 0.000 1.204 204 K HN 0.420 nan 8.250 nan 0.000 0.427 205 L N 2.060 123.267 121.223 -0.026 0.000 2.312 205 L HA 0.382 4.721 4.340 -0.001 0.000 0.281 205 L C -0.172 176.709 176.870 0.018 0.000 1.070 205 L CA 0.502 55.296 54.840 -0.077 0.000 0.805 205 L CB 1.327 43.291 42.059 -0.157 0.000 1.174 205 L HN 0.850 nan 8.230 nan 0.000 0.434 206 T N 0.178 114.739 114.554 0.011 0.000 2.888 206 T HA 0.562 4.911 4.350 -0.001 0.000 0.288 206 T C -0.749 174.025 174.700 0.124 0.000 1.063 206 T CA -0.661 61.515 62.100 0.127 0.000 1.010 206 T CB 1.352 70.300 68.868 0.132 0.000 1.214 206 T HN 0.739 nan 8.240 nan 0.000 0.533 207 D N -0.231 120.296 120.400 0.211 0.000 4.669 207 D HA -0.151 4.489 4.640 -0.001 0.000 0.240 207 D C -0.977 175.300 176.300 -0.038 0.000 1.111 207 D CA 0.135 54.238 54.000 0.171 0.000 1.179 207 D CB -0.996 39.881 40.800 0.129 0.000 0.750 207 D HN 0.561 nan 8.370 nan 0.000 0.360 208 F N 1.110 121.061 119.950 0.002 0.000 2.730 208 F HA 0.352 4.878 4.527 -0.001 0.000 0.295 208 F C 2.171 177.957 175.800 -0.023 0.000 1.143 208 F CA 0.231 58.180 58.000 -0.085 0.000 1.367 208 F CB 0.696 39.675 39.000 -0.036 0.000 0.970 208 F HN 0.394 nan 8.300 nan 0.000 0.514 209 G N -0.775 108.101 108.800 0.128 0.000 2.470 209 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.220 209 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.220 209 G C 1.231 176.119 174.900 -0.020 0.000 1.121 209 G CA 0.726 45.879 45.100 0.089 0.000 0.766 209 G HN 0.403 nan 8.290 nan 0.000 0.553 210 F N 0.605 120.481 119.950 -0.124 0.000 2.728 210 F HA 0.537 5.063 4.527 -0.001 0.000 0.314 210 F C 1.657 177.385 175.800 -0.121 0.000 1.094 210 F CA -0.593 57.341 58.000 -0.111 0.000 1.217 210 F CB 0.606 39.532 39.000 -0.124 0.000 1.056 210 F HN 0.135 nan 8.300 nan 0.000 0.577 211 A N 1.689 124.510 122.820 0.001 0.000 2.520 211 A HA 0.285 4.604 4.320 -0.001 0.000 0.235 211 A C 0.181 177.806 177.584 0.069 0.000 1.065 211 A CA 0.343 52.392 52.037 0.019 0.000 0.764 211 A CB 0.224 19.308 19.000 0.140 0.000 1.002 211 A HN 0.288 nan 8.150 nan 0.000 0.502 212 K N 1.299 121.741 120.400 0.070 0.000 2.502 212 K HA 0.308 4.628 4.320 -0.001 0.000 0.257 212 K C -0.848 175.781 176.600 0.049 0.000 0.938 212 K CA -0.497 55.819 56.287 0.048 0.000 0.819 212 K CB 1.692 34.210 32.500 0.030 0.000 1.333 212 K HN 0.860 nan 8.250 nan 0.000 0.434 213 E N 0.701 120.921 120.200 0.034 0.000 2.354 213 E HA 0.024 4.373 4.350 -0.001 0.000 0.269 213 E C 0.469 177.068 176.600 -0.001 0.000 1.036 213 E CA 0.072 56.486 56.400 0.022 0.000 0.876 213 E CB 1.037 30.748 29.700 0.018 0.000 1.009 213 E HN 0.656 nan 8.360 nan 0.000 0.416 214 T N -1.341 113.205 114.554 -0.013 0.000 3.107 214 T HA 0.024 4.373 4.350 -0.001 0.000 0.249 214 T C 0.750 175.428 174.700 -0.036 0.000 1.096 214 T CA 0.007 62.086 62.100 -0.035 0.000 1.012 214 T CB -0.014 68.817 68.868 -0.060 0.000 0.977 214 T HN 0.473 nan 8.240 nan 0.000 0.527 228 Y N -0.685 119.272 120.300 -0.572 0.000 2.527 228 Y HA 0.442 4.992 4.550 -0.001 0.000 0.247 228 Y C 1.125 176.889 175.900 -0.227 0.000 1.138 228 Y CA -0.646 57.276 58.100 -0.297 0.000 1.228 228 Y CB -0.584 37.833 38.460 -0.071 0.000 1.252 228 Y HN 0.139 nan 8.280 nan 0.000 0.531 229 Y N -1.449 118.828 120.300 -0.038 0.000 2.584 229 Y HA 0.598 5.147 4.550 -0.001 0.000 0.254 229 Y C 0.140 176.035 175.900 -0.008 0.000 1.177 229 Y CA -1.393 56.711 58.100 0.006 0.000 1.216 229 Y CB -0.601 37.826 38.460 -0.054 0.000 1.172 229 Y HN -0.028 nan 8.280 nan 0.000 0.529 230 V N 1.362 121.152 119.914 -0.207 0.000 3.134 230 V HA 0.775 4.894 4.120 -0.001 0.000 0.313 230 V C 0.407 176.479 176.094 -0.036 0.000 1.069 230 V CA -0.817 61.408 62.300 -0.125 0.000 1.048 230 V CB 1.327 33.011 31.823 -0.231 0.000 1.119 230 V HN 0.446 nan 8.190 nan 0.000 0.461 231 A N 4.018 126.828 122.820 -0.017 0.000 2.302 231 A HA 0.606 4.925 4.320 -0.001 0.000 0.285 231 A C -1.781 175.801 177.584 -0.003 0.000 1.105 231 A CA -1.194 50.845 52.037 0.003 0.000 0.816 231 A CB 0.281 19.288 19.000 0.011 0.000 1.067 231 A HN 0.726 nan 8.150 nan 0.000 0.489 232 P HA -0.110 nan 4.420 nan 0.000 0.218 232 P C 0.643 177.943 177.300 -0.000 0.000 1.149 232 P CA 1.426 64.528 63.100 0.005 0.000 0.817 232 P CB 0.172 31.881 31.700 0.015 0.000 0.785 233 E N -0.635 119.566 120.200 0.003 0.000 2.106 233 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 233 E C 1.786 178.380 176.600 -0.009 0.000 0.984 233 E CA 0.841 57.240 56.400 -0.001 0.000 0.806 233 E CB -1.127 28.577 29.700 0.005 0.000 0.750 233 E HN 0.057 nan 8.360 nan 0.000 0.458 234 V N 1.033 120.939 119.914 -0.013 0.000 2.970 234 V HA -0.078 4.041 4.120 -0.001 0.000 0.260 234 V C 1.039 177.116 176.094 -0.027 0.000 1.100 234 V CA 0.859 63.146 62.300 -0.021 0.000 1.122 234 V CB -0.466 31.340 31.823 -0.027 0.000 0.721 234 V HN 0.252 nan 8.190 nan 0.000 0.483 235 L N 1.792 123.000 121.223 -0.025 0.000 2.598 235 L HA 0.591 4.930 4.340 -0.001 0.000 0.241 235 L C 0.749 177.606 176.870 -0.021 0.000 1.244 235 L CA 0.083 54.908 54.840 -0.025 0.000 1.198 235 L CB -0.491 41.554 42.059 -0.023 0.000 1.448 235 L HN 0.370 nan 8.230 nan 0.000 0.406 236 G N 1.518 110.305 108.800 -0.022 0.000 2.777 236 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.686 236 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.686 236 G C -2.343 172.541 174.900 -0.025 0.000 1.177 236 G CA -1.015 44.072 45.100 -0.023 0.000 0.775 236 G HN 0.354 nan 8.290 nan 0.000 0.613 237 P HA 0.110 nan 4.420 nan 0.000 0.198 237 P C 0.591 177.865 177.300 -0.043 0.000 1.043 237 P CA 1.318 64.396 63.100 -0.038 0.000 0.892 237 P CB -0.018 31.655 31.700 -0.044 0.000 0.701 238 E N -1.432 118.734 120.200 -0.056 0.000 7.439 238 E HA -0.127 4.223 4.350 -0.001 0.000 0.300 238 E C -0.019 176.526 176.600 -0.092 0.000 0.813 238 E CA -0.218 56.144 56.400 -0.064 0.000 1.419 238 E CB -0.277 29.396 29.700 -0.045 0.000 0.921 238 E HN 0.264 nan 8.360 nan 0.000 0.266 239 K N 3.857 124.173 120.400 -0.140 0.000 2.918 239 K HA 0.101 4.420 4.320 -0.001 0.000 0.318 239 K C 0.551 177.049 176.600 -0.170 0.000 0.995 239 K CA 0.157 56.277 56.287 -0.280 0.000 1.187 239 K CB -0.113 32.171 32.500 -0.360 0.000 1.413 239 K HN 0.578 nan 8.250 nan 0.000 0.556 240 Y N 0.877 121.159 120.300 -0.029 0.000 2.496 240 Y HA 0.060 4.609 4.550 -0.001 0.000 0.313 240 Y C 1.133 177.014 175.900 -0.033 0.000 1.184 240 Y CA -0.663 57.420 58.100 -0.029 0.000 1.275 240 Y CB -0.119 38.324 38.460 -0.029 0.000 1.103 240 Y HN 0.411 nan 8.280 nan 0.000 0.513 241 D N 1.371 121.801 120.400 0.050 0.000 2.104 241 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 241 D C 1.662 177.970 176.300 0.014 0.000 0.994 241 D CA 1.390 55.405 54.000 0.025 0.000 0.830 241 D CB 0.093 40.885 40.800 -0.013 0.000 0.959 241 D HN 0.428 nan 8.370 nan 0.000 0.452 242 K N 0.708 121.072 120.400 -0.060 0.000 2.057 242 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 242 K C 2.242 178.866 176.600 0.041 0.000 1.050 242 K CA 1.189 57.365 56.287 -0.184 0.000 0.935 242 K CB -0.066 32.174 32.500 -0.434 0.000 0.715 242 K HN 0.076 nan 8.250 nan 0.000 0.439 243 S N 0.368 116.113 115.700 0.075 0.000 2.595 243 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 243 S C 2.101 176.774 174.600 0.122 0.000 0.974 243 S CA 0.936 59.203 58.200 0.110 0.000 0.942 243 S CB -0.706 62.545 63.200 0.086 0.000 0.766 243 S HN 0.476 nan 8.310 nan 0.000 0.536 244 C N 0.998 120.365 119.300 0.111 0.000 2.512 244 C HA 0.127 4.586 4.460 -0.001 0.000 0.276 244 C C 2.075 177.153 174.990 0.147 0.000 1.368 244 C CA 0.437 59.513 59.018 0.098 0.000 1.755 244 C CB -1.016 26.756 27.740 0.053 0.000 2.008 244 C HN 0.476 nan 8.230 nan 0.000 0.511 245 D N 1.219 121.712 120.400 0.155 0.000 2.144 245 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 245 D C 2.203 178.548 176.300 0.075 0.000 0.984 245 D CA 1.309 55.386 54.000 0.128 0.000 0.834 245 D CB -0.336 40.577 40.800 0.188 0.000 0.955 245 D HN 0.400 nan 8.370 nan 0.000 0.465 246 M N -0.402 119.258 119.600 0.101 0.000 2.213 246 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 246 M C 2.065 178.401 176.300 0.059 0.000 1.062 246 M CA 0.741 56.055 55.300 0.022 0.000 1.105 246 M CB -1.121 31.520 32.600 0.067 0.000 1.385 246 M HN 0.333 nan 8.290 nan 0.000 0.417 247 W N 1.408 122.685 121.300 -0.038 0.000 2.378 247 W HA -0.164 4.496 4.660 -0.001 0.000 0.313 247 W C 2.036 178.531 176.519 -0.041 0.000 1.197 247 W CA 1.853 59.177 57.345 -0.035 0.000 1.304 247 W CB -0.614 28.826 29.460 -0.034 0.000 1.148 247 W HN 0.224 nan 8.180 nan 0.000 0.494 248 S N 1.734 117.546 115.700 0.188 0.000 2.380 248 S HA -0.276 4.193 4.470 -0.001 0.000 0.229 248 S C 1.753 176.305 174.600 -0.080 0.000 1.043 248 S CA 1.852 60.079 58.200 0.046 0.000 1.038 248 S CB -0.959 62.270 63.200 0.050 0.000 0.872 248 S HN 0.218 nan 8.310 nan 0.000 0.456 249 L N 1.655 122.807 121.223 -0.118 0.000 2.046 249 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 249 L C 2.446 179.237 176.870 -0.130 0.000 1.077 249 L CA 1.795 56.530 54.840 -0.174 0.000 0.747 249 L CB -1.292 40.554 42.059 -0.354 0.000 0.896 249 L HN 0.368 nan 8.230 nan 0.000 0.432 250 G N -1.614 107.074 108.800 -0.186 0.000 2.418 250 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 250 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 250 G C 1.571 176.329 174.900 -0.236 0.000 1.158 250 G CA 0.972 45.945 45.100 -0.211 0.000 0.771 250 G HN 0.287 nan 8.290 nan 0.000 0.545 251 V N 1.065 120.767 119.914 -0.353 0.000 2.343 251 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 251 V C 2.769 178.856 176.094 -0.013 0.000 1.051 251 V CA 1.508 63.653 62.300 -0.258 0.000 1.036 251 V CB -0.363 31.318 31.823 -0.236 0.000 0.654 251 V HN 0.382 nan 8.190 nan 0.000 0.451 252 I N -0.776 119.817 120.570 0.038 0.000 2.252 252 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 252 I C 2.490 178.744 176.117 0.227 0.000 1.102 252 I CA 1.893 63.302 61.300 0.182 0.000 1.385 252 I CB -0.261 37.820 38.000 0.134 0.000 1.064 252 I HN 0.307 nan 8.210 nan 0.000 0.414 253 M N -0.433 119.263 119.600 0.161 0.000 2.159 253 M HA -0.282 4.197 4.480 -0.001 0.000 0.263 253 M C 2.429 178.864 176.300 0.224 0.000 1.063 253 M CA 1.904 57.325 55.300 0.203 0.000 1.110 253 M CB -0.213 32.490 32.600 0.172 0.000 1.374 253 M HN 0.231 nan 8.290 nan 0.000 0.411 254 Y N 1.032 121.377 120.300 0.076 0.000 2.145 254 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 254 Y C 1.849 177.800 175.900 0.086 0.000 1.145 254 Y CA 2.131 60.320 58.100 0.148 0.000 1.148 254 Y CB -0.328 38.089 38.460 -0.073 0.000 0.981 254 Y HN 0.198 nan 8.280 nan 0.000 0.507 255 I N -0.315 120.410 120.570 0.260 0.000 2.286 255 I HA -0.334 3.835 4.170 -0.001 0.000 0.248 255 I C 2.372 178.500 176.117 0.018 0.000 1.115 255 I CA 1.198 62.536 61.300 0.063 0.000 1.392 255 I CB -0.469 37.523 38.000 -0.012 0.000 1.065 255 I HN 0.264 nan 8.210 nan 0.000 0.418 256 L N 0.158 121.519 121.223 0.229 0.000 2.191 256 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 256 L C 2.175 179.165 176.870 0.199 0.000 1.103 256 L CA 1.275 56.322 54.840 0.345 0.000 0.769 256 L CB -0.128 42.176 42.059 0.408 0.000 0.908 256 L HN 0.337 nan 8.230 nan 0.000 0.438 257 L N -1.648 119.532 121.223 -0.071 0.000 2.554 257 L HA -0.029 4.310 4.340 -0.001 0.000 0.225 257 L C 1.860 178.329 176.870 -0.668 0.000 1.104 257 L CA 0.121 54.751 54.840 -0.349 0.000 0.866 257 L CB 0.223 41.966 42.059 -0.526 0.000 1.047 257 L HN 0.489 nan 8.230 nan 0.000 0.468 258 C N -4.794 114.128 119.300 -0.629 0.000 4.304 258 C HA 0.627 5.086 4.460 -0.001 0.000 0.455 258 C C 1.529 176.277 174.990 -0.404 0.000 1.625 258 C CA 0.135 58.731 59.018 -0.703 0.000 2.132 258 C CB 0.658 27.700 27.740 -1.164 0.000 3.225 258 C HN 0.526 nan 8.230 nan 0.000 0.669 259 G N 0.713 109.312 108.800 -0.335 0.000 2.195 259 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.224 259 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.224 259 G C -0.286 174.533 174.900 -0.135 0.000 0.990 259 G CA 0.641 45.610 45.100 -0.218 0.000 0.639 259 G HN 1.428 nan 8.290 nan 0.000 0.514 260 Y N -0.754 119.537 120.300 -0.015 0.000 2.602 260 Y HA 0.877 5.427 4.550 -0.001 0.000 0.342 260 Y C -2.669 173.334 175.900 0.172 0.000 1.029 260 Y CA -3.130 55.014 58.100 0.073 0.000 1.080 260 Y CB 0.776 39.310 38.460 0.123 0.000 1.284 260 Y HN 0.051 nan 8.280 nan 0.000 0.485 261 P HA 0.177 nan 4.420 nan 0.000 0.276 261 P C -2.281 174.784 177.300 -0.391 0.000 1.244 261 P CA -1.819 61.269 63.100 -0.021 0.000 0.801 261 P CB 1.345 33.038 31.700 -0.012 0.000 1.006 262 P HA 0.014 nan 4.420 nan 0.000 0.225 262 P C -0.181 176.361 177.300 -1.263 0.000 1.156 262 P CA 1.075 63.198 63.100 -1.628 0.000 0.787 262 P CB 0.145 30.430 31.700 -2.359 0.000 0.802 263 F N -1.047 118.656 119.950 -0.412 0.000 2.467 263 F HA 0.395 4.922 4.527 -0.001 0.000 0.336 263 F C 0.855 176.563 175.800 -0.155 0.000 1.123 263 F CA -1.150 56.730 58.000 -0.200 0.000 0.964 263 F CB 1.089 40.047 39.000 -0.069 0.000 1.136 263 F HN -0.226 nan 8.300 nan 0.000 0.447 274 G N 0.837 109.650 108.800 0.021 0.000 2.985 274 G HA2 0.053 4.012 3.960 -0.001 0.000 0.209 274 G HA3 0.053 4.012 3.960 -0.001 0.000 0.209 274 G C 1.238 176.166 174.900 0.047 0.000 1.165 274 G CA 0.743 45.859 45.100 0.027 0.000 0.776 274 G HN 0.344 nan 8.290 nan 0.000 0.541 275 M N 0.158 119.790 119.600 0.054 0.000 2.193 275 M HA 0.134 4.614 4.480 -0.001 0.000 0.265 275 M C 2.406 178.711 176.300 0.008 0.000 1.071 275 M CA 1.357 56.703 55.300 0.075 0.000 1.140 275 M CB -0.178 32.478 32.600 0.093 0.000 1.369 275 M HN 0.159 nan 8.290 nan 0.000 0.423 276 K N -0.173 120.216 120.400 -0.019 0.000 2.127 276 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 276 K C 1.590 178.141 176.600 -0.082 0.000 1.047 276 K CA 2.306 58.554 56.287 -0.064 0.000 0.927 276 K CB -0.144 32.327 32.500 -0.049 0.000 0.716 276 K HN 0.605 nan 8.250 nan 0.000 0.450 277 T N -1.405 113.123 114.554 -0.043 0.000 2.978 277 T HA 0.013 4.363 4.350 -0.001 0.000 0.262 277 T C 1.737 176.423 174.700 -0.024 0.000 1.063 277 T CA 0.404 62.481 62.100 -0.037 0.000 1.140 277 T CB -0.141 68.718 68.868 -0.014 0.000 0.886 277 T HN 0.232 nan 8.240 nan 0.000 0.470 278 R N 0.569 121.077 120.500 0.014 0.000 2.189 278 R HA 0.163 4.502 4.340 -0.001 0.000 0.223 278 R C 2.202 178.492 176.300 -0.018 0.000 1.092 278 R CA 0.911 57.064 56.100 0.088 0.000 0.989 278 R CB -0.529 29.902 30.300 0.218 0.000 0.876 278 R HN 0.449 nan 8.270 nan 0.000 0.457 279 I N 0.734 121.127 120.570 -0.295 0.000 2.277 279 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 279 I C 2.516 178.429 176.117 -0.339 0.000 1.094 279 I CA 1.149 62.044 61.300 -0.675 0.000 1.393 279 I CB -0.161 37.455 38.000 -0.640 0.000 1.078 279 I HN 0.129 nan 8.210 nan 0.000 0.417 280 R N 0.609 120.977 120.500 -0.220 0.000 2.148 280 R HA -0.032 4.307 4.340 -0.001 0.000 0.223 280 R C 1.947 178.203 176.300 -0.074 0.000 1.088 280 R CA 0.973 56.976 56.100 -0.161 0.000 0.985 280 R CB -0.305 29.912 30.300 -0.138 0.000 0.880 280 R HN 0.221 nan 8.270 nan 0.000 0.451 281 M N 0.448 120.030 119.600 -0.030 0.000 2.388 281 M HA 0.167 4.646 4.480 -0.001 0.000 0.265 281 M C 0.954 177.301 176.300 0.079 0.000 1.088 281 M CA 1.341 56.653 55.300 0.019 0.000 1.134 281 M CB -0.200 32.416 32.600 0.027 0.000 1.384 281 M HN 0.607 nan 8.290 nan 0.000 0.447 282 G N 1.987 110.883 108.800 0.160 0.000 2.204 282 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 282 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 282 G C -0.196 174.895 174.900 0.317 0.000 1.062 282 G CA -0.130 45.182 45.100 0.354 0.000 0.798 282 G HN 0.500 nan 8.290 nan 0.000 0.496 283 Q N -0.317 119.682 119.800 0.331 0.000 2.377 283 Q HA 0.604 4.943 4.340 -0.001 0.000 0.249 283 Q C 0.008 176.144 176.000 0.226 0.000 1.005 283 Q CA -0.538 55.363 55.803 0.164 0.000 0.912 283 Q CB 0.465 29.278 28.738 0.125 0.000 1.223 283 Q HN 0.788 nan 8.270 nan 0.000 0.459 284 Y N -0.553 119.677 120.300 -0.116 0.000 2.670 284 Y HA 0.696 5.245 4.550 -0.001 0.000 0.334 284 Y C -0.916 174.747 175.900 -0.395 0.000 1.185 284 Y CA -1.272 56.603 58.100 -0.374 0.000 1.053 284 Y CB 1.518 39.461 38.460 -0.861 0.000 1.298 284 Y HN 0.296 nan 8.280 nan 0.000 0.459 285 E N 0.146 120.177 120.200 -0.280 0.000 2.450 285 E HA 0.510 4.859 4.350 -0.001 0.000 0.272 285 E C -1.972 174.282 176.600 -0.576 0.000 0.967 285 E CA -1.118 55.037 56.400 -0.408 0.000 0.818 285 E CB 2.405 32.015 29.700 -0.150 0.000 1.401 285 E HN 0.561 nan 8.360 nan 0.000 0.450 286 F N 1.853 121.653 119.950 -0.250 0.000 2.366 286 F HA 0.302 4.829 4.527 -0.001 0.000 0.328 286 F C -2.042 173.677 175.800 -0.135 0.000 1.180 286 F CA -1.785 55.818 58.000 -0.661 0.000 1.232 286 F CB 0.522 39.086 39.000 -0.727 0.000 1.513 286 F HN 0.015 nan 8.300 nan 0.000 0.540 287 P HA 0.078 nan 4.420 nan 0.000 0.274 287 P C -0.339 177.170 177.300 0.349 0.000 1.231 287 P CA -0.262 63.003 63.100 0.275 0.000 0.790 287 P CB 0.837 32.693 31.700 0.260 0.000 0.951 288 N N 2.543 121.368 118.700 0.208 0.000 2.467 288 N HA 0.140 4.879 4.740 -0.001 0.000 0.262 288 N C -1.273 174.297 175.510 0.100 0.000 1.234 288 N CA -1.189 51.947 53.050 0.142 0.000 0.952 288 N CB -0.097 38.448 38.487 0.096 0.000 1.158 288 N HN 0.393 nan 8.380 nan 0.000 0.463 289 P HA 0.096 nan 4.420 nan 0.000 0.240 289 P C 0.276 177.444 177.300 -0.220 0.000 1.190 289 P CA 0.684 63.769 63.100 -0.025 0.000 0.781 289 P CB 0.561 32.275 31.700 0.024 0.000 0.931 290 E N -0.252 119.756 120.200 -0.320 0.000 2.077 290 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 290 E C 1.205 177.526 176.600 -0.464 0.000 0.989 290 E CA 1.428 57.432 56.400 -0.659 0.000 0.800 290 E CB -0.745 28.676 29.700 -0.465 0.000 0.746 290 E HN 0.398 nan 8.360 nan 0.000 0.452 291 W N 0.406 121.632 121.300 -0.123 0.000 3.290 291 W HA 0.117 4.776 4.660 -0.001 0.000 0.287 291 W C 1.831 178.306 176.519 -0.073 0.000 1.288 291 W CA 0.534 57.827 57.345 -0.088 0.000 1.725 291 W CB 0.126 29.590 29.460 0.007 0.000 1.103 291 W HN 0.023 nan 8.180 nan 0.000 0.670 292 S N -0.222 115.539 115.700 0.101 0.000 2.453 292 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 292 S C 1.368 175.990 174.600 0.037 0.000 1.005 292 S CA 1.064 59.306 58.200 0.070 0.000 0.949 292 S CB -0.241 62.992 63.200 0.056 0.000 0.774 292 S HN 0.308 nan 8.310 nan 0.000 0.510 293 E N 1.237 121.444 120.200 0.012 0.000 2.400 293 E HA 0.165 4.514 4.350 -0.001 0.000 0.195 293 E C 0.148 176.740 176.600 -0.013 0.000 1.012 293 E CA 0.070 56.471 56.400 0.002 0.000 0.875 293 E CB -0.159 29.540 29.700 -0.002 0.000 0.859 293 E HN 0.350 nan 8.360 nan 0.000 0.498 294 V N 3.857 123.759 119.914 -0.019 0.000 2.521 294 V HA -0.011 4.108 4.120 -0.001 0.000 0.286 294 V C 0.759 176.830 176.094 -0.038 0.000 1.034 294 V CA -0.310 61.969 62.300 -0.034 0.000 1.045 294 V CB 0.764 32.580 31.823 -0.011 0.000 0.974 294 V HN 0.180 nan 8.190 nan 0.000 0.480 295 S N 2.960 118.628 115.700 -0.053 0.000 2.563 295 S HA 0.013 4.483 4.470 -0.001 0.000 0.284 295 S C 1.038 175.566 174.600 -0.120 0.000 1.331 295 S CA -0.063 58.101 58.200 -0.061 0.000 1.047 295 S CB 0.819 64.004 63.200 -0.025 0.000 0.859 295 S HN 0.823 nan 8.310 nan 0.000 0.514 296 E N 1.033 121.173 120.200 -0.100 0.000 2.204 296 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 296 E C 1.793 178.311 176.600 -0.137 0.000 0.990 296 E CA 1.709 58.032 56.400 -0.129 0.000 0.821 296 E CB -0.258 29.395 29.700 -0.079 0.000 0.750 296 E HN 0.857 nan 8.360 nan 0.000 0.477 297 E N -0.511 119.631 120.200 -0.098 0.000 2.110 297 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 297 E C 1.814 178.314 176.600 -0.166 0.000 0.988 297 E CA 1.487 57.851 56.400 -0.060 0.000 0.804 297 E CB 0.165 29.873 29.700 0.012 0.000 0.745 297 E HN 0.250 nan 8.360 nan 0.000 0.458 298 V N 1.164 120.871 119.914 -0.345 0.000 2.379 298 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 298 V C 2.261 178.099 176.094 -0.427 0.000 1.044 298 V CA 1.691 63.631 62.300 -0.600 0.000 1.036 298 V CB -0.438 30.911 31.823 -0.790 0.000 0.664 298 V HN 0.173 nan 8.190 nan 0.000 0.453 299 K N -0.497 119.648 120.400 -0.424 0.000 2.074 299 K HA -0.243 4.077 4.320 -0.001 0.000 0.209 299 K C 2.160 178.581 176.600 -0.298 0.000 1.048 299 K CA 1.907 57.808 56.287 -0.643 0.000 0.926 299 K CB -0.308 31.638 32.500 -0.922 0.000 0.713 299 K HN 0.250 nan 8.250 nan 0.000 0.444 300 M N 0.785 120.273 119.600 -0.187 0.000 2.175 300 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 300 M C 1.860 178.151 176.300 -0.016 0.000 1.063 300 M CA 1.125 56.393 55.300 -0.053 0.000 1.119 300 M CB -0.242 32.346 32.600 -0.020 0.000 1.377 300 M HN 0.116 nan 8.290 nan 0.000 0.415 301 L N -0.286 120.880 121.223 -0.094 0.000 2.056 301 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 301 L C 2.055 178.898 176.870 -0.045 0.000 1.078 301 L CA 1.812 56.578 54.840 -0.124 0.000 0.749 301 L CB -0.662 41.134 42.059 -0.439 0.000 0.901 301 L HN 0.346 nan 8.230 nan 0.000 0.433 302 I N -0.708 119.829 120.570 -0.055 0.000 2.226 302 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 302 I C 2.705 178.870 176.117 0.081 0.000 1.100 302 I CA 1.244 62.560 61.300 0.027 0.000 1.374 302 I CB -0.356 37.715 38.000 0.118 0.000 1.057 302 I HN 0.253 nan 8.210 nan 0.000 0.413 303 R N 0.478 121.084 120.500 0.177 0.000 2.127 303 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 303 R C 1.891 178.286 176.300 0.158 0.000 1.134 303 R CA 1.842 58.089 56.100 0.246 0.000 0.975 303 R CB -0.315 30.125 30.300 0.233 0.000 0.865 303 R HN 0.354 nan 8.270 nan 0.000 0.447 304 N N -0.348 118.417 118.700 0.109 0.000 2.446 304 N HA 0.010 4.749 4.740 -0.001 0.000 0.179 304 N C 1.304 176.875 175.510 0.103 0.000 1.054 304 N CA 0.301 53.415 53.050 0.106 0.000 0.905 304 N CB 0.274 38.824 38.487 0.105 0.000 0.973 304 N HN 0.119 nan 8.380 nan 0.000 0.448 305 L N -0.364 120.899 121.223 0.066 0.000 2.375 305 L HA 0.133 4.473 4.340 -0.001 0.000 0.215 305 L C 0.827 177.700 176.870 0.005 0.000 1.108 305 L CA 0.457 55.318 54.840 0.035 0.000 0.830 305 L CB 0.141 42.187 42.059 -0.021 0.000 0.959 305 L HN 0.178 nan 8.230 nan 0.000 0.457 306 L N -0.083 121.111 121.223 -0.048 0.000 2.791 306 L HA 0.149 4.488 4.340 -0.001 0.000 0.239 306 L C 0.327 177.374 176.870 0.294 0.000 1.203 306 L CA -0.097 54.653 54.840 -0.150 0.000 1.002 306 L CB -0.116 41.649 42.059 -0.491 0.000 1.295 306 L HN 0.063 nan 8.230 nan 0.000 0.504 307 K N 0.516 121.084 120.400 0.279 0.000 2.412 307 K HA 0.025 4.344 4.320 -0.001 0.000 0.281 307 K C 1.477 178.259 176.600 0.303 0.000 1.027 307 K CA 0.218 56.661 56.287 0.259 0.000 0.989 307 K CB 1.273 33.868 32.500 0.158 0.000 0.935 307 K HN 0.142 nan 8.250 nan 0.000 0.475 308 T N -1.105 113.583 114.554 0.223 0.000 2.904 308 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 308 T C 0.764 175.438 174.700 -0.043 0.000 1.059 308 T CA 0.554 62.700 62.100 0.077 0.000 1.137 308 T CB 0.031 68.920 68.868 0.034 0.000 0.879 308 T HN 0.486 nan 8.240 nan 0.000 0.467 309 E N 3.827 124.017 120.200 -0.017 0.000 2.166 309 E HA 0.200 4.550 4.350 -0.001 0.000 0.279 309 E C -1.437 175.102 176.600 -0.101 0.000 1.095 309 E CA -2.940 53.412 56.400 -0.080 0.000 0.888 309 E CB 1.103 30.776 29.700 -0.045 0.000 1.041 309 E HN 0.134 nan 8.360 nan 0.000 0.414 310 P HA -0.228 nan 4.420 nan 0.000 0.216 310 P C 0.943 178.170 177.300 -0.122 0.000 1.150 310 P CA 1.761 64.728 63.100 -0.221 0.000 0.843 310 P CB -0.011 31.375 31.700 -0.525 0.000 0.787 311 T N -3.975 110.499 114.554 -0.133 0.000 3.043 311 T HA -0.014 4.336 4.350 -0.001 0.000 0.263 311 T C 1.951 176.657 174.700 0.010 0.000 1.094 311 T CA 0.494 62.575 62.100 -0.032 0.000 1.127 311 T CB -0.735 68.126 68.868 -0.011 0.000 0.905 311 T HN 0.133 nan 8.240 nan 0.000 0.490 312 Q N 0.221 120.025 119.800 0.007 0.000 2.436 312 Q HA 0.146 4.486 4.340 -0.001 0.000 0.209 312 Q C 1.076 177.113 176.000 0.062 0.000 0.965 312 Q CA 0.181 56.006 55.803 0.037 0.000 0.910 312 Q CB 0.096 28.857 28.738 0.038 0.000 0.980 312 Q HN 0.491 nan 8.270 nan 0.000 0.491 313 R N 0.817 121.356 120.500 0.066 0.000 2.594 313 R HA 0.162 4.502 4.340 -0.001 0.000 0.272 313 R C 0.025 176.385 176.300 0.100 0.000 1.074 313 R CA -0.152 56.006 56.100 0.096 0.000 1.105 313 R CB 0.551 30.916 30.300 0.107 0.000 1.008 313 R HN 0.105 nan 8.270 nan 0.000 0.472 314 M N 2.655 122.326 119.600 0.117 0.000 2.245 314 M HA 0.032 4.511 4.480 -0.001 0.000 0.344 314 M C 0.050 176.432 176.300 0.136 0.000 1.170 314 M CA 0.232 55.613 55.300 0.135 0.000 1.135 314 M CB 0.863 33.566 32.600 0.171 0.000 1.574 314 M HN 0.765 nan 8.290 nan 0.000 0.452 315 T N 1.600 116.239 114.554 0.141 0.000 2.849 315 T HA 0.174 4.524 4.350 -0.001 0.000 0.284 315 T C 0.898 175.702 174.700 0.173 0.000 1.004 315 T CA -0.820 61.370 62.100 0.149 0.000 1.021 315 T CB 0.863 69.811 68.868 0.134 0.000 1.013 315 T HN 0.728 nan 8.240 nan 0.000 0.527 316 I N 1.367 122.038 120.570 0.168 0.000 2.454 316 I HA -0.060 4.109 4.170 -0.001 0.000 0.254 316 I C 2.295 178.532 176.117 0.200 0.000 1.156 316 I CA 1.689 63.067 61.300 0.131 0.000 1.433 316 I CB -0.824 37.182 38.000 0.011 0.000 1.082 316 I HN 0.904 nan 8.210 nan 0.000 0.432 317 T N 0.084 114.739 114.554 0.170 0.000 2.812 317 T HA -0.117 4.232 4.350 -0.001 0.000 0.264 317 T C 1.691 176.488 174.700 0.161 0.000 1.042 317 T CA 1.513 63.702 62.100 0.148 0.000 1.140 317 T CB -0.212 68.723 68.868 0.111 0.000 0.870 317 T HN 0.449 nan 8.240 nan 0.000 0.445 318 E N 0.293 120.597 120.200 0.173 0.000 2.204 318 E HA -0.067 4.283 4.350 -0.001 0.000 0.195 318 E C 1.724 178.462 176.600 0.229 0.000 0.990 318 E CA 0.760 57.263 56.400 0.171 0.000 0.821 318 E CB -0.206 29.592 29.700 0.163 0.000 0.750 318 E HN 0.518 nan 8.360 nan 0.000 0.477 319 F N 0.864 120.875 119.950 0.102 0.000 2.128 319 F HA -0.107 4.420 4.527 -0.001 0.000 0.295 319 F C 1.990 177.859 175.800 0.115 0.000 1.100 319 F CA 0.989 59.052 58.000 0.105 0.000 1.260 319 F CB 0.100 39.137 39.000 0.062 0.000 1.009 319 F HN -0.084 nan 8.300 nan 0.000 0.476 320 M N 0.375 120.120 119.600 0.241 0.000 2.549 320 M HA -0.109 4.370 4.480 -0.001 0.000 0.260 320 M C 0.978 177.291 176.300 0.022 0.000 1.076 320 M CA 0.913 56.270 55.300 0.095 0.000 1.090 320 M CB -1.218 31.477 32.600 0.158 0.000 1.418 320 M HN 0.234 nan 8.290 nan 0.000 0.486 321 N N -0.791 117.940 118.700 0.053 0.000 2.299 321 N HA -0.031 4.708 4.740 -0.001 0.000 0.187 321 N C 0.402 175.931 175.510 0.032 0.000 1.099 321 N CA 0.139 53.211 53.050 0.038 0.000 0.867 321 N CB -0.027 38.488 38.487 0.048 0.000 0.974 321 N HN 0.364 nan 8.380 nan 0.000 0.477 322 H N 3.407 122.434 119.070 -0.071 0.000 2.964 322 H HA 0.027 4.582 4.556 -0.001 0.000 0.328 322 H C -1.327 173.976 175.328 -0.041 0.000 1.030 322 H CA -0.862 55.151 56.048 -0.059 0.000 1.445 322 H CB 1.409 31.106 29.762 -0.108 0.000 1.449 322 H HN 0.010 nan 8.280 nan 0.000 0.581 323 P HA -0.213 nan 4.420 nan 0.000 0.217 323 P C 1.587 178.980 177.300 0.155 0.000 1.151 323 P CA 1.280 64.381 63.100 0.002 0.000 0.849 323 P CB -0.195 31.459 31.700 -0.078 0.000 0.787 324 W N 0.428 121.856 121.300 0.213 0.000 2.374 324 W HA -0.111 4.549 4.660 -0.001 0.000 0.288 324 W C 1.964 178.457 176.519 -0.044 0.000 1.218 324 W CA 1.164 58.557 57.345 0.081 0.000 1.245 324 W CB -0.290 29.205 29.460 0.058 0.000 1.126 324 W HN -0.216 nan 8.180 nan 0.000 0.545 325 I N -0.697 119.880 120.570 0.011 0.000 2.628 325 I HA -0.193 3.976 4.170 -0.001 0.000 0.255 325 I C 2.295 178.316 176.117 -0.160 0.000 1.119 325 I CA 0.803 61.979 61.300 -0.206 0.000 1.448 325 I CB -1.335 36.463 38.000 -0.336 0.000 1.133 325 I HN -0.018 nan 8.210 nan 0.000 0.438 326 M N 0.666 120.218 119.600 -0.081 0.000 2.082 326 M HA -0.210 4.269 4.480 -0.001 0.000 0.258 326 M C 0.628 176.880 176.300 -0.080 0.000 1.071 326 M CA 1.821 57.085 55.300 -0.061 0.000 1.103 326 M CB -0.878 31.703 32.600 -0.032 0.000 1.307 326 M HN 0.231 nan 8.290 nan 0.000 0.409 327 Q N -0.327 119.419 119.800 -0.090 0.000 2.730 327 Q HA 0.224 4.563 4.340 -0.001 0.000 0.244 327 Q C 1.004 176.903 176.000 -0.169 0.000 1.176 327 Q CA -0.342 55.401 55.803 -0.100 0.000 1.024 327 Q CB 0.563 29.261 28.738 -0.067 0.000 1.215 327 Q HN 0.187 nan 8.270 nan 0.000 0.542 328 S N 0.043 115.617 115.700 -0.209 0.000 2.383 328 S HA -0.168 4.301 4.470 -0.001 0.000 0.229 328 S C 1.900 176.362 174.600 -0.231 0.000 1.030 328 S CA 1.906 59.929 58.200 -0.296 0.000 1.002 328 S CB -0.152 62.899 63.200 -0.249 0.000 0.829 328 S HN 0.781 nan 8.310 nan 0.000 0.467 329 T N -0.268 114.195 114.554 -0.151 0.000 3.160 329 T HA 0.133 4.482 4.350 -0.001 0.000 0.257 329 T C 1.090 175.733 174.700 -0.095 0.000 1.147 329 T CA 0.530 62.562 62.100 -0.112 0.000 1.064 329 T CB -0.152 68.668 68.868 -0.080 0.000 0.949 329 T HN 0.414 nan 8.240 nan 0.000 0.526 330 K N 1.189 121.529 120.400 -0.100 0.000 2.399 330 K HA 0.299 4.618 4.320 -0.001 0.000 0.204 330 K C -0.450 176.110 176.600 -0.066 0.000 1.023 330 K CA -0.248 55.998 56.287 -0.068 0.000 1.127 330 K CB 0.567 33.036 32.500 -0.051 0.000 0.856 330 K HN 0.195 nan 8.250 nan 0.000 0.514 331 V N 4.530 124.376 119.914 -0.113 0.000 2.498 331 V HA 0.219 4.339 4.120 -0.001 0.000 0.279 331 V C -2.091 173.969 176.094 -0.056 0.000 1.048 331 V CA -1.950 60.292 62.300 -0.098 0.000 0.967 331 V CB 1.075 32.732 31.823 -0.277 0.000 0.988 331 V HN 0.321 nan 8.190 nan 0.000 0.473 332 P HA -0.054 nan 4.420 nan 0.000 0.264 332 P C 0.070 177.350 177.300 -0.035 0.000 1.179 332 P CA 0.204 63.299 63.100 -0.009 0.000 0.763 332 P CB 0.569 32.279 31.700 0.018 0.000 0.806 333 Q N 0.085 119.859 119.800 -0.045 0.000 2.431 333 Q HA -0.014 4.326 4.340 -0.001 0.000 0.210 333 Q C 0.804 176.769 176.000 -0.060 0.000 0.958 333 Q CA 0.363 56.129 55.803 -0.063 0.000 0.957 333 Q CB -0.589 28.117 28.738 -0.054 0.000 1.007 333 Q HN 0.562 nan 8.270 nan 0.000 0.511 334 T N 2.346 116.874 114.554 -0.042 0.000 2.891 334 T HA 0.042 4.391 4.350 -0.001 0.000 0.296 334 T C -2.460 172.206 174.700 -0.056 0.000 1.025 334 T CA -1.017 61.061 62.100 -0.036 0.000 1.149 334 T CB 0.600 69.457 68.868 -0.018 0.000 1.007 334 T HN -0.012 nan 8.240 nan 0.000 0.528 335 P HA 0.393 nan 4.420 nan 0.000 0.284 335 P C -0.824 176.464 177.300 -0.019 0.000 1.253 335 P CA -0.781 62.291 63.100 -0.045 0.000 0.800 335 P CB 0.603 32.279 31.700 -0.041 0.000 0.961 336 L N 2.711 123.931 121.223 -0.004 0.000 2.331 336 L HA 0.349 4.688 4.340 -0.001 0.000 0.268 336 L C 1.548 178.492 176.870 0.123 0.000 1.015 336 L CA -0.589 54.285 54.840 0.058 0.000 0.807 336 L CB -0.299 41.756 42.059 -0.006 0.000 1.293 336 L HN 0.425 nan 8.230 nan 0.000 0.451 337 H N -0.870 118.151 119.070 -0.081 0.000 2.551 337 H HA 0.036 4.592 4.556 -0.001 0.000 0.266 337 H C 1.492 176.799 175.328 -0.036 0.000 0.977 337 H CA 0.747 56.766 56.048 -0.048 0.000 1.163 337 H CB -0.188 29.541 29.762 -0.055 0.000 1.381 337 H HN 0.622 nan 8.280 nan 0.000 0.581 338 T N -0.658 113.953 114.554 0.095 0.000 2.653 338 T HA -0.282 4.067 4.350 -0.001 0.000 0.268 338 T C 2.322 176.999 174.700 -0.037 0.000 1.035 338 T CA 1.834 63.947 62.100 0.021 0.000 1.154 338 T CB -0.422 68.519 68.868 0.120 0.000 0.862 338 T HN 0.375 nan 8.240 nan 0.000 0.441 339 S N 0.196 115.888 115.700 -0.013 0.000 2.365 339 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 339 S C 2.205 176.765 174.600 -0.066 0.000 1.039 339 S CA 1.365 59.525 58.200 -0.068 0.000 1.033 339 S CB -0.212 62.974 63.200 -0.022 0.000 0.887 339 S HN 0.414 nan 8.310 nan 0.000 0.447 340 R N 0.117 120.594 120.500 -0.039 0.000 2.080 340 R HA 0.049 4.388 4.340 -0.001 0.000 0.222 340 R C 2.119 178.397 176.300 -0.036 0.000 1.107 340 R CA 1.240 57.317 56.100 -0.038 0.000 0.980 340 R CB -0.446 29.836 30.300 -0.031 0.000 0.879 340 R HN 0.370 nan 8.270 nan 0.000 0.439 341 V N 1.834 121.743 119.914 -0.008 0.000 2.568 341 V HA -0.241 3.879 4.120 -0.001 0.000 0.253 341 V C 2.223 178.257 176.094 -0.100 0.000 1.072 341 V CA 1.165 63.464 62.300 -0.000 0.000 1.084 341 V CB -0.454 31.417 31.823 0.080 0.000 0.676 341 V HN 0.254 nan 8.190 nan 0.000 0.469 342 L N 0.633 121.752 121.223 -0.173 0.000 2.068 342 L HA -0.078 4.261 4.340 -0.001 0.000 0.204 342 L C 2.569 179.276 176.870 -0.272 0.000 1.076 342 L CA 1.937 56.581 54.840 -0.326 0.000 0.753 342 L CB -0.726 41.139 42.059 -0.324 0.000 0.910 342 L HN 0.453 nan 8.230 nan 0.000 0.439 343 K N -1.110 119.195 120.400 -0.158 0.000 2.155 343 K HA -0.158 4.161 4.320 -0.001 0.000 0.203 343 K C 1.742 178.294 176.600 -0.079 0.000 1.052 343 K CA 1.286 57.508 56.287 -0.107 0.000 0.948 343 K CB -0.475 31.984 32.500 -0.069 0.000 0.728 343 K HN 0.275 nan 8.250 nan 0.000 0.448 344 E N 0.829 120.988 120.200 -0.069 0.000 2.515 344 E HA -0.121 4.228 4.350 -0.001 0.000 0.201 344 E C -0.058 176.520 176.600 -0.035 0.000 1.071 344 E CA 0.406 56.783 56.400 -0.038 0.000 0.880 344 E CB 0.222 29.910 29.700 -0.021 0.000 0.828 344 E HN 0.218 nan 8.360 nan 0.000 0.540 345 D N -0.619 119.738 120.400 -0.071 0.000 2.908 345 D HA 0.083 4.722 4.640 -0.001 0.000 0.361 345 D C 0.488 176.764 176.300 -0.041 0.000 1.416 345 D CA -0.097 53.876 54.000 -0.045 0.000 0.796 345 D CB 0.302 41.068 40.800 -0.055 0.000 1.185 345 D HN -0.100 nan 8.370 nan 0.000 0.451 346 K N 0.271 120.660 120.400 -0.020 0.000 2.209 346 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 346 K C 1.666 178.339 176.600 0.123 0.000 1.048 346 K CA 1.172 57.479 56.287 0.032 0.000 0.940 346 K CB 0.461 32.976 32.500 0.025 0.000 0.729 346 K HN 0.109 nan 8.250 nan 0.000 0.451 347 E N 0.795 121.057 120.200 0.103 0.000 1.996 347 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 347 E C 1.083 177.777 176.600 0.157 0.000 1.002 347 E CA 1.438 57.904 56.400 0.110 0.000 0.840 347 E CB -0.611 29.136 29.700 0.078 0.000 0.786 347 E HN 0.426 nan 8.360 nan 0.000 0.469 348 R N 0.258 120.864 120.500 0.176 0.000 4.160 348 R HA 0.084 4.423 4.340 -0.001 0.000 0.216 348 R C 0.669 177.164 176.300 0.325 0.000 2.009 348 R CA 0.070 56.290 56.100 0.201 0.000 1.664 348 R CB -0.866 29.543 30.300 0.181 0.000 1.216 348 R HN 0.269 nan 8.270 nan 0.000 0.648 349 W N 0.937 122.259 121.300 0.036 0.000 2.075 349 W HA 0.222 4.881 4.660 -0.001 0.000 0.332 349 W C -0.624 175.916 176.519 0.035 0.000 0.905 349 W CA 0.086 57.450 57.345 0.032 0.000 2.126 349 W CB 0.655 30.130 29.460 0.025 0.000 1.143 349 W HN 0.407 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 4.349 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 0.073 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440