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 1h5x_1_A DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNNLARAS KEYLPASTFK DATA SEQUENCE IPSAIIGLET GVIKNEHQVF KXXXXXXXXX QWERDLSLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLFLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKGT EVYFFAFNMD IDNENKLPLR KSIPTKIMAS EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.600 174.600 0.001 0.000 1.055 21 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 21 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 22 I N 4.620 125.193 120.570 0.004 0.000 2.683 22 I HA 0.161 4.330 4.170 -0.001 0.000 0.286 22 I C 1.287 177.398 176.117 -0.009 0.000 1.175 22 I CA 0.319 61.623 61.300 0.007 0.000 1.429 22 I CB 0.714 38.724 38.000 0.018 0.000 1.371 22 I HN 0.719 nan 8.210 nan 0.000 0.569 23 T N 2.496 117.036 114.554 -0.023 0.000 2.943 23 T HA 0.462 4.812 4.350 -0.001 0.000 0.284 23 T C -0.442 174.206 174.700 -0.087 0.000 1.015 23 T CA -0.990 61.078 62.100 -0.053 0.000 1.042 23 T CB 1.628 70.457 68.868 -0.066 0.000 1.055 23 T HN 0.679 nan 8.240 nan 0.000 0.500 24 E N 1.672 121.810 120.200 -0.104 0.000 2.129 24 E HA 0.272 4.621 4.350 -0.001 0.000 0.268 24 E C -0.830 175.641 176.600 -0.215 0.000 0.900 24 E CA -0.997 55.325 56.400 -0.131 0.000 0.755 24 E CB 0.897 30.553 29.700 -0.072 0.000 1.117 24 E HN 0.564 nan 8.360 nan 0.000 0.410 25 N N 3.530 121.997 118.700 -0.389 0.000 2.462 25 N HA 0.001 4.740 4.740 -0.001 0.000 0.242 25 N C 0.430 175.760 175.510 -0.299 0.000 1.010 25 N CA 0.034 52.759 53.050 -0.541 0.000 0.939 25 N CB 1.654 39.332 38.487 -1.347 0.000 1.127 25 N HN 0.648 nan 8.380 nan 0.000 0.509 26 T N 1.661 116.125 114.554 -0.149 0.000 2.867 26 T HA -0.069 4.280 4.350 -0.001 0.000 0.268 26 T C 1.496 176.221 174.700 0.041 0.000 1.057 26 T CA 1.514 63.593 62.100 -0.034 0.000 1.136 26 T CB 0.169 69.023 68.868 -0.024 0.000 0.874 26 T HN 0.508 nan 8.240 nan 0.000 0.466 27 S N 0.173 115.886 115.700 0.023 0.000 2.419 27 S HA -0.070 4.400 4.470 -0.001 0.000 0.233 27 S C 1.403 176.199 174.600 0.327 0.000 1.016 27 S CA 0.842 59.123 58.200 0.134 0.000 0.974 27 S CB -0.346 62.923 63.200 0.115 0.000 0.786 27 S HN 0.657 nan 8.310 nan 0.000 0.492 28 W N 2.311 123.699 121.300 0.148 0.000 2.402 28 W HA 0.094 4.754 4.660 -0.001 0.000 0.286 28 W C 1.887 178.596 176.519 0.318 0.000 1.221 28 W CA -0.364 57.119 57.345 0.229 0.000 1.257 28 W CB -1.505 28.139 29.460 0.307 0.000 1.120 28 W HN 0.413 nan 8.180 nan 0.000 0.551 29 N N 0.133 119.106 118.700 0.456 0.000 2.348 29 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 29 N C 1.591 177.303 175.510 0.337 0.000 1.019 29 N CA 1.005 54.272 53.050 0.361 0.000 0.880 29 N CB -0.132 38.446 38.487 0.151 0.000 0.965 29 N HN 0.146 nan 8.380 nan 0.000 0.437 30 K N 0.546 121.101 120.400 0.259 0.000 2.211 30 K HA -0.082 4.238 4.320 -0.001 0.000 0.203 30 K C 1.310 177.997 176.600 0.145 0.000 1.050 30 K CA 0.739 57.128 56.287 0.171 0.000 0.945 30 K CB 0.158 32.735 32.500 0.128 0.000 0.732 30 K HN 0.199 nan 8.250 nan 0.000 0.451 31 E N 0.065 120.361 120.200 0.160 0.000 2.208 31 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 31 E C 1.753 178.313 176.600 -0.066 0.000 0.988 31 E CA 1.019 57.412 56.400 -0.013 0.000 0.828 31 E CB -0.062 29.554 29.700 -0.140 0.000 0.763 31 E HN 0.272 nan 8.360 nan 0.000 0.478 32 F N 1.003 120.989 119.950 0.060 0.000 2.149 32 F HA -0.039 4.487 4.527 -0.001 0.000 0.294 32 F C 2.612 178.435 175.800 0.038 0.000 1.095 32 F CA 0.776 58.813 58.000 0.062 0.000 1.276 32 F CB -0.469 38.580 39.000 0.081 0.000 1.023 32 F HN -0.125 nan 8.300 nan 0.000 0.480 33 S N 0.253 116.097 115.700 0.240 0.000 2.383 33 S HA -0.226 4.243 4.470 -0.001 0.000 0.229 33 S C 2.344 176.990 174.600 0.076 0.000 1.030 33 S CA 1.082 59.362 58.200 0.133 0.000 1.002 33 S CB -0.769 62.496 63.200 0.109 0.000 0.829 33 S HN 0.364 nan 8.310 nan 0.000 0.467 34 A N 1.260 124.112 122.820 0.054 0.000 1.978 34 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 34 A C 1.779 179.360 177.584 -0.004 0.000 1.170 34 A CA 1.294 53.338 52.037 0.012 0.000 0.636 34 A CB -0.185 18.806 19.000 -0.014 0.000 0.810 34 A HN 0.396 nan 8.150 nan 0.000 0.448 35 E N -1.665 118.534 120.200 -0.002 0.000 2.538 35 E HA 0.390 4.740 4.350 -0.001 0.000 0.207 35 E C 0.500 177.112 176.600 0.020 0.000 1.002 35 E CA 0.475 56.866 56.400 -0.014 0.000 0.952 35 E CB 0.095 29.762 29.700 -0.054 0.000 1.031 35 E HN 0.792 nan 8.360 nan 0.000 0.476 36 A N 0.771 123.620 122.820 0.048 0.000 2.687 36 A HA -0.177 4.142 4.320 -0.001 0.000 0.299 36 A C 0.180 177.811 177.584 0.078 0.000 1.497 36 A CA 0.588 52.661 52.037 0.060 0.000 0.751 36 A CB -2.137 16.884 19.000 0.035 0.000 1.048 36 A HN 0.078 nan 8.150 nan 0.000 0.464 37 V N 1.347 121.340 119.914 0.133 0.000 2.581 37 V HA 0.459 4.579 4.120 -0.001 0.000 0.303 37 V C 0.062 176.299 176.094 0.239 0.000 1.041 37 V CA -0.973 61.432 62.300 0.174 0.000 0.907 37 V CB 1.934 33.874 31.823 0.195 0.000 0.994 37 V HN 0.607 nan 8.190 nan 0.000 0.442 38 N N 3.415 122.198 118.700 0.139 0.000 2.437 38 N HA 0.728 5.468 4.740 -0.001 0.000 0.259 38 N C 0.092 175.604 175.510 0.004 0.000 0.983 38 N CA 0.074 53.155 53.050 0.051 0.000 0.937 38 N CB 2.002 40.494 38.487 0.009 0.000 1.122 38 N HN 0.983 nan 8.380 nan 0.000 0.499 39 G N -0.509 108.228 108.800 -0.105 0.000 2.554 39 G HA2 0.513 4.472 3.960 -0.001 0.000 0.306 39 G HA3 0.513 4.472 3.960 -0.001 0.000 0.306 39 G C -1.839 172.786 174.900 -0.459 0.000 1.320 39 G CA -0.339 44.632 45.100 -0.216 0.000 0.800 39 G HN 0.354 nan 8.290 nan 0.000 0.481 40 V N -0.484 119.224 119.914 -0.343 0.000 2.971 40 V HA 0.840 4.960 4.120 -0.001 0.000 0.309 40 V C -1.966 174.249 176.094 0.201 0.000 1.130 40 V CA -0.900 61.312 62.300 -0.147 0.000 0.964 40 V CB 1.950 33.723 31.823 -0.083 0.000 1.029 40 V HN 1.009 nan 8.190 nan 0.000 0.427 41 F N 5.415 125.537 119.950 0.287 0.000 2.529 41 F HA 0.811 5.338 4.527 -0.001 0.000 0.320 41 F C -0.905 175.135 175.800 0.401 0.000 1.118 41 F CA -0.834 57.421 58.000 0.425 0.000 0.915 41 F CB 2.066 41.359 39.000 0.487 0.000 1.161 41 F HN 0.315 nan 8.300 nan 0.000 0.445 42 V N 7.180 127.031 119.914 -0.106 0.000 2.444 42 V HA 0.549 4.668 4.120 -0.001 0.000 0.294 42 V C -1.268 174.616 176.094 -0.351 0.000 1.022 42 V CA -0.704 61.557 62.300 -0.065 0.000 0.850 42 V CB 1.553 33.428 31.823 0.085 0.000 0.992 42 V HN 0.649 nan 8.190 nan 0.000 0.426 43 L N 6.351 127.474 121.223 -0.166 0.000 2.409 43 L HA 0.835 5.175 4.340 -0.001 0.000 0.272 43 L C -0.730 176.256 176.870 0.192 0.000 0.980 43 L CA 0.147 54.945 54.840 -0.069 0.000 0.826 43 L CB 1.564 43.536 42.059 -0.145 0.000 1.268 43 L HN 0.778 nan 8.230 nan 0.000 0.407 44 c N 3.397 122.143 118.600 0.243 0.000 2.563 44 c HA 0.614 5.183 4.570 -0.001 0.000 0.314 44 c C -0.369 173.864 174.090 0.238 0.000 1.199 44 c CA -1.144 55.330 56.329 0.241 0.000 1.564 44 c CB 1.646 44.288 42.510 0.221 0.000 2.173 44 c HN 0.837 nan 8.230 nan 0.000 0.485 45 K N 1.534 122.010 120.400 0.126 0.000 2.235 45 K HA 0.489 4.809 4.320 -0.001 0.000 0.266 45 K C 0.535 177.075 176.600 -0.100 0.000 0.980 45 K CA 0.061 56.274 56.287 -0.123 0.000 0.849 45 K CB 0.773 33.232 32.500 -0.067 0.000 1.098 45 K HN 0.920 nan 8.250 nan 0.000 0.445 46 S N 0.728 116.311 115.700 -0.196 0.000 1.616 46 S HA -0.260 4.209 4.470 -0.001 0.000 0.237 46 S C -0.036 174.662 174.600 0.162 0.000 0.811 46 S CA 1.756 59.926 58.200 -0.051 0.000 1.381 46 S CB -1.462 61.712 63.200 -0.044 0.000 1.728 46 S HN 0.969 nan 8.310 nan 0.000 0.522 47 S N -0.280 115.509 115.700 0.148 0.000 2.643 47 S HA 0.657 5.126 4.470 -0.001 0.000 0.270 47 S C 0.440 175.037 174.600 -0.004 0.000 1.166 47 S CA 0.313 58.554 58.200 0.068 0.000 0.815 47 S CB 1.367 64.572 63.200 0.009 0.000 1.139 47 S HN 0.973 nan 8.310 nan 0.000 0.472 48 S N 0.028 115.647 115.700 -0.136 0.000 2.607 48 S HA 0.135 4.604 4.470 -0.001 0.000 0.224 48 S C 0.852 175.429 174.600 -0.039 0.000 0.969 48 S CA -0.095 58.042 58.200 -0.105 0.000 0.927 48 S CB -0.433 62.665 63.200 -0.170 0.000 0.772 48 S HN 0.578 nan 8.310 nan 0.000 0.533 49 K N 1.290 121.676 120.400 -0.023 0.000 2.393 49 K HA 0.237 4.556 4.320 -0.001 0.000 0.193 49 K C 0.584 177.189 176.600 0.009 0.000 1.026 49 K CA 0.187 56.469 56.287 -0.008 0.000 1.064 49 K CB 0.326 32.820 32.500 -0.009 0.000 0.833 49 K HN 0.364 nan 8.250 nan 0.000 0.521 50 S N 1.060 116.775 115.700 0.025 0.000 2.128 50 S HA 0.251 4.721 4.470 -0.001 0.000 0.157 50 S C -0.634 174.008 174.600 0.070 0.000 1.650 50 S CA -0.688 57.537 58.200 0.041 0.000 1.269 50 S CB -0.472 62.752 63.200 0.040 0.000 1.227 50 S HN 0.131 nan 8.310 nan 0.000 0.405 51 c N 2.247 120.884 118.600 0.061 0.000 2.399 51 c HA 0.996 5.566 4.570 -0.001 0.000 0.348 51 c C 0.608 174.742 174.090 0.073 0.000 1.183 51 c CA -0.553 55.828 56.329 0.088 0.000 2.023 51 c CB 0.827 43.380 42.510 0.073 0.000 2.361 51 c HN 0.840 nan 8.230 nan 0.000 0.521 52 A N 1.117 124.008 122.820 0.118 0.000 2.454 52 A HA 0.932 5.251 4.320 -0.001 0.000 0.302 52 A C -0.596 177.091 177.584 0.172 0.000 1.079 52 A CA -0.309 51.746 52.037 0.031 0.000 0.731 52 A CB 1.878 20.821 19.000 -0.095 0.000 1.299 52 A HN 0.886 nan 8.150 nan 0.000 0.413 53 T N -0.482 114.106 114.554 0.056 0.000 2.840 53 T HA 0.344 4.693 4.350 -0.001 0.000 0.317 53 T C 0.213 175.019 174.700 0.177 0.000 1.401 53 T CA 0.003 62.271 62.100 0.281 0.000 1.028 53 T CB 1.066 70.042 68.868 0.179 0.000 1.317 53 T HN 0.857 nan 8.240 nan 0.000 0.495 54 N N 2.308 121.231 118.700 0.372 0.000 2.463 54 N HA 0.032 4.771 4.740 -0.001 0.000 0.181 54 N C 0.275 175.804 175.510 0.031 0.000 1.078 54 N CA 0.168 53.348 53.050 0.217 0.000 0.902 54 N CB -0.048 38.615 38.487 0.292 0.000 0.970 54 N HN 0.701 nan 8.380 nan 0.000 0.451 55 N N 0.158 118.871 118.700 0.022 0.000 2.699 55 N HA 0.068 4.807 4.740 -0.001 0.000 0.271 55 N C 0.117 175.628 175.510 0.002 0.000 1.216 55 N CA -0.400 52.636 53.050 -0.022 0.000 0.844 55 N CB 0.912 39.348 38.487 -0.084 0.000 1.462 55 N HN -0.237 nan 8.380 nan 0.000 0.555 56 L N 2.119 123.343 121.223 0.001 0.000 2.127 56 L HA -0.091 4.248 4.340 -0.001 0.000 0.211 56 L C 2.524 179.401 176.870 0.011 0.000 1.089 56 L CA 1.949 56.795 54.840 0.009 0.000 0.757 56 L CB -1.557 40.502 42.059 0.000 0.000 0.899 56 L HN 0.700 nan 8.230 nan 0.000 0.434 57 A N -0.304 122.517 122.820 0.001 0.000 1.898 57 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 57 A C 2.541 180.134 177.584 0.014 0.000 1.181 57 A CA 1.609 53.647 52.037 0.002 0.000 0.620 57 A CB -0.462 18.534 19.000 -0.007 0.000 0.819 57 A HN 0.345 nan 8.150 nan 0.000 0.442 58 R N -0.693 119.817 120.500 0.017 0.000 2.161 58 R HA 0.116 4.455 4.340 -0.001 0.000 0.213 58 R C 2.174 178.523 176.300 0.083 0.000 1.055 58 R CA 0.994 57.125 56.100 0.052 0.000 0.996 58 R CB -0.303 30.007 30.300 0.016 0.000 0.901 58 R HN 0.421 nan 8.270 nan 0.000 0.456 59 A N -0.006 122.852 122.820 0.062 0.000 1.978 59 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 59 A C 1.926 179.570 177.584 0.100 0.000 1.170 59 A CA 1.968 54.059 52.037 0.089 0.000 0.636 59 A CB -0.275 18.772 19.000 0.078 0.000 0.810 59 A HN 0.364 nan 8.150 nan 0.000 0.448 60 S N -1.091 114.651 115.700 0.070 0.000 2.548 60 S HA 0.111 4.580 4.470 -0.001 0.000 0.215 60 S C 0.790 175.416 174.600 0.045 0.000 0.976 60 S CA 0.074 58.307 58.200 0.055 0.000 0.908 60 S CB -0.006 63.211 63.200 0.028 0.000 0.781 60 S HN 0.498 nan 8.310 nan 0.000 0.519 61 K N 3.413 123.843 120.400 0.050 0.000 2.379 61 K HA 0.105 4.424 4.320 -0.001 0.000 0.284 61 K C -0.455 176.105 176.600 -0.066 0.000 1.044 61 K CA 0.204 56.462 56.287 -0.048 0.000 0.974 61 K CB 0.181 32.635 32.500 -0.076 0.000 0.962 61 K HN 0.159 nan 8.250 nan 0.000 0.474 62 E N 3.324 123.438 120.200 -0.143 0.000 2.313 62 E HA 0.166 4.515 4.350 -0.001 0.000 0.276 62 E C -0.868 175.602 176.600 -0.217 0.000 1.031 62 E CA -0.207 56.166 56.400 -0.044 0.000 0.857 62 E CB 0.620 30.313 29.700 -0.011 0.000 1.040 62 E HN 0.447 nan 8.360 nan 0.000 0.408 63 Y N 0.754 121.184 120.300 0.217 0.000 2.576 63 Y HA 0.245 4.794 4.550 -0.001 0.000 0.346 63 Y C -0.290 175.831 175.900 0.369 0.000 1.018 63 Y CA -1.284 56.952 58.100 0.228 0.000 1.050 63 Y CB 0.913 39.437 38.460 0.105 0.000 1.280 63 Y HN 0.372 nan 8.280 nan 0.000 0.474 64 L N 5.895 127.398 121.223 0.468 0.000 2.559 64 L HA 0.078 4.417 4.340 -0.001 0.000 0.274 64 L C -1.477 175.733 176.870 0.568 0.000 1.205 64 L CA -1.148 53.920 54.840 0.381 0.000 0.907 64 L CB 0.452 42.666 42.059 0.259 0.000 1.153 64 L HN 0.436 nan 8.230 nan 0.000 0.490 65 P HA -0.086 nan 4.420 nan 0.000 0.221 65 P C 0.733 178.154 177.300 0.201 0.000 1.150 65 P CA 1.287 64.505 63.100 0.198 0.000 0.800 65 P CB 0.092 31.941 31.700 0.248 0.000 0.787 66 A N 0.234 123.240 122.820 0.309 0.000 5.585 66 A HA -0.267 4.052 4.320 -0.001 0.000 0.295 66 A C 1.832 179.603 177.584 0.311 0.000 1.985 66 A CA 1.833 54.049 52.037 0.299 0.000 0.716 66 A CB -2.421 16.771 19.000 0.320 0.000 1.237 66 A HN 0.214 nan 8.150 nan 0.000 0.371 67 S N 0.338 116.171 115.700 0.221 0.000 2.507 67 S HA -0.019 4.451 4.470 -0.001 0.000 0.235 67 S C 1.806 176.397 174.600 -0.015 0.000 0.988 67 S CA 1.997 60.253 58.200 0.094 0.000 0.944 67 S CB -0.744 62.506 63.200 0.083 0.000 0.762 67 S HN 1.646 nan 8.310 nan 0.000 0.526 68 T N -1.030 113.519 114.554 -0.009 0.000 3.072 68 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 68 T C 1.296 175.948 174.700 -0.081 0.000 1.127 68 T CA 0.329 62.374 62.100 -0.092 0.000 1.107 68 T CB -0.557 68.134 68.868 -0.296 0.000 0.910 68 T HN 0.347 nan 8.240 nan 0.000 0.513 69 F N 2.048 121.875 119.950 -0.205 0.000 2.604 69 F HA 0.290 4.816 4.527 -0.001 0.000 0.298 69 F C 1.975 177.495 175.800 -0.466 0.000 1.131 69 F CA 0.145 57.945 58.000 -0.334 0.000 1.457 69 F CB -0.232 38.520 39.000 -0.414 0.000 1.095 69 F HN 0.057 nan 8.300 nan 0.000 0.574 70 K N 0.191 120.281 120.400 -0.517 0.000 2.280 70 K HA -0.149 4.170 4.320 -0.001 0.000 0.202 70 K C 1.969 178.346 176.600 -0.371 0.000 1.047 70 K CA 1.371 57.248 56.287 -0.684 0.000 0.942 70 K CB -0.147 31.800 32.500 -0.922 0.000 0.739 70 K HN 0.378 nan 8.250 nan 0.000 0.457 71 I N 1.544 121.946 120.570 -0.280 0.000 2.110 71 I HA -0.186 3.983 4.170 -0.001 0.000 0.236 71 I C -0.791 175.249 176.117 -0.128 0.000 1.068 71 I CA 1.022 62.269 61.300 -0.088 0.000 1.333 71 I CB -1.254 36.812 38.000 0.109 0.000 1.054 71 I HN 0.066 nan 8.210 nan 0.000 0.402 72 P HA -0.131 nan 4.420 nan 0.000 0.219 72 P C 1.776 178.853 177.300 -0.372 0.000 1.150 72 P CA 1.466 64.403 63.100 -0.271 0.000 0.814 72 P CB 0.022 31.282 31.700 -0.734 0.000 0.787 73 S N -0.150 115.116 115.700 -0.723 0.000 2.368 73 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 73 S C 2.095 176.617 174.600 -0.130 0.000 1.030 73 S CA 1.389 59.321 58.200 -0.446 0.000 0.999 73 S CB -0.892 62.051 63.200 -0.429 0.000 0.844 73 S HN 0.144 nan 8.310 nan 0.000 0.459 74 A N 1.220 124.021 122.820 -0.031 0.000 1.898 74 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 74 A C 2.081 179.651 177.584 -0.022 0.000 1.181 74 A CA 1.403 53.458 52.037 0.029 0.000 0.620 74 A CB -0.697 18.353 19.000 0.084 0.000 0.819 74 A HN 0.617 nan 8.150 nan 0.000 0.442 75 I N -0.415 120.136 120.570 -0.031 0.000 2.252 75 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 75 I C 2.281 178.357 176.117 -0.069 0.000 1.102 75 I CA 1.270 62.556 61.300 -0.022 0.000 1.385 75 I CB -0.332 37.667 38.000 -0.001 0.000 1.064 75 I HN 0.285 nan 8.210 nan 0.000 0.414 76 I N 0.761 121.258 120.570 -0.123 0.000 2.252 76 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 76 I C 2.677 178.640 176.117 -0.257 0.000 1.102 76 I CA 1.551 62.627 61.300 -0.374 0.000 1.385 76 I CB -0.831 36.943 38.000 -0.377 0.000 1.064 76 I HN 0.259 nan 8.210 nan 0.000 0.414 77 G N 0.940 109.659 108.800 -0.135 0.000 2.422 77 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 77 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 77 G C 1.712 176.580 174.900 -0.054 0.000 1.146 77 G CA 0.548 45.602 45.100 -0.077 0.000 0.769 77 G HN 0.259 nan 8.290 nan 0.000 0.547 78 L N -0.339 120.854 121.223 -0.050 0.000 2.095 78 L HA 0.065 4.405 4.340 -0.001 0.000 0.204 78 L C 2.740 179.588 176.870 -0.037 0.000 1.080 78 L CA 1.107 55.930 54.840 -0.029 0.000 0.759 78 L CB -0.226 41.822 42.059 -0.017 0.000 0.914 78 L HN 0.164 nan 8.230 nan 0.000 0.439 79 E N 0.091 120.248 120.200 -0.072 0.000 2.153 79 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 79 E C 1.959 178.550 176.600 -0.015 0.000 0.988 79 E CA 1.702 58.073 56.400 -0.048 0.000 0.811 79 E CB -0.065 29.569 29.700 -0.111 0.000 0.746 79 E HN 0.475 nan 8.360 nan 0.000 0.466 80 T N -4.147 110.374 114.554 -0.054 0.000 3.129 80 T HA 0.287 4.636 4.350 -0.001 0.000 0.251 80 T C 1.564 176.272 174.700 0.014 0.000 1.117 80 T CA 0.557 62.666 62.100 0.014 0.000 1.034 80 T CB 0.261 69.136 68.868 0.012 0.000 0.968 80 T HN 0.269 nan 8.240 nan 0.000 0.526 81 G N 0.584 109.383 108.800 -0.002 0.000 2.225 81 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.254 81 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.254 81 G C 0.993 175.889 174.900 -0.007 0.000 0.988 81 G CA 0.260 45.359 45.100 -0.001 0.000 0.625 81 G HN 0.512 nan 8.290 nan 0.000 0.527 82 V N 0.793 120.703 119.914 -0.006 0.000 2.380 82 V HA -0.043 4.077 4.120 -0.001 0.000 0.251 82 V C 1.688 177.774 176.094 -0.013 0.000 1.063 82 V CA 2.062 64.359 62.300 -0.004 0.000 1.055 82 V CB -0.247 31.578 31.823 0.003 0.000 0.657 82 V HN 0.535 nan 8.190 nan 0.000 0.455 83 I N 0.505 121.071 120.570 -0.007 0.000 2.312 83 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 83 I C 1.160 177.260 176.117 -0.029 0.000 1.008 83 I CA -0.403 60.894 61.300 -0.005 0.000 1.226 83 I CB 1.512 39.554 38.000 0.071 0.000 1.371 83 I HN -0.013 nan 8.210 nan 0.000 0.468 84 K N 6.588 126.950 120.400 -0.064 0.000 2.000 84 K HA -0.202 4.117 4.320 -0.001 0.000 0.218 84 K C 0.230 176.813 176.600 -0.028 0.000 1.053 84 K CA 2.213 58.472 56.287 -0.046 0.000 0.946 84 K CB 0.075 32.539 32.500 -0.060 0.000 0.723 84 K HN 0.916 nan 8.250 nan 0.000 0.446 85 N N -3.106 115.573 118.700 -0.034 0.000 3.441 85 N HA 0.015 4.754 4.740 -0.001 0.000 0.313 85 N C -0.088 175.376 175.510 -0.076 0.000 1.526 85 N CA -0.150 52.873 53.050 -0.044 0.000 0.871 85 N CB 0.106 38.575 38.487 -0.029 0.000 1.779 85 N HN 0.089 nan 8.380 nan 0.000 0.529 86 E N -1.527 118.565 120.200 -0.180 0.000 2.265 86 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 86 E C 0.211 176.658 176.600 -0.256 0.000 0.996 86 E CA 1.215 57.473 56.400 -0.237 0.000 0.832 86 E CB -0.469 29.022 29.700 -0.348 0.000 0.756 86 E HN 0.530 nan 8.360 nan 0.000 0.491 87 H N 0.216 119.297 119.070 0.019 0.000 2.539 87 H HA 0.091 4.646 4.556 -0.001 0.000 0.269 87 H C 0.333 175.645 175.328 -0.026 0.000 0.980 87 H CA 0.168 56.221 56.048 0.008 0.000 1.152 87 H CB -0.086 29.674 29.762 -0.004 0.000 1.407 87 H HN 0.203 nan 8.280 nan 0.000 0.564 88 Q N 1.820 121.620 119.800 0.001 0.000 2.269 88 Q HA 0.054 4.393 4.340 -0.001 0.000 0.300 88 Q C -0.711 175.140 176.000 -0.248 0.000 1.070 88 Q CA 0.171 55.866 55.803 -0.181 0.000 0.957 88 Q CB 0.364 28.934 28.738 -0.280 0.000 1.131 88 Q HN 0.015 nan 8.270 nan 0.000 0.377 89 V N 5.921 125.639 119.914 -0.327 0.000 2.547 89 V HA 0.550 4.669 4.120 -0.001 0.000 0.299 89 V C -0.510 175.333 176.094 -0.418 0.000 1.040 89 V CA -0.547 61.640 62.300 -0.189 0.000 0.913 89 V CB 0.998 32.787 31.823 -0.056 0.000 0.992 89 V HN 0.686 nan 8.190 nan 0.000 0.449 90 F N 2.283 122.239 119.950 0.010 0.000 2.556 90 F HA 0.688 5.214 4.527 -0.001 0.000 0.327 90 F C 0.375 176.190 175.800 0.026 0.000 1.059 90 F CA -0.851 57.150 58.000 0.002 0.000 0.953 90 F CB 1.685 40.673 39.000 -0.020 0.000 1.227 90 F HN 0.285 nan 8.300 nan 0.000 0.478 102 W N 4.193 125.506 121.300 0.023 0.000 2.329 102 W HA 0.442 5.101 4.660 -0.001 0.000 0.312 102 W C -0.138 176.398 176.519 0.029 0.000 1.054 102 W CA -0.631 56.730 57.345 0.026 0.000 1.245 102 W CB 1.635 31.109 29.460 0.023 0.000 1.255 102 W HN 0.505 nan 8.180 nan 0.000 0.436 103 E N 2.837 123.147 120.200 0.182 0.000 2.313 103 E HA 0.143 4.493 4.350 -0.001 0.000 0.276 103 E C 0.665 177.351 176.600 0.144 0.000 1.031 103 E CA -0.500 55.980 56.400 0.132 0.000 0.857 103 E CB 1.289 31.044 29.700 0.090 0.000 1.040 103 E HN 0.420 nan 8.360 nan 0.000 0.408 104 R N 1.563 122.134 120.500 0.118 0.000 2.784 104 R HA 0.123 4.463 4.340 -0.001 0.000 0.266 104 R C -0.368 175.994 176.300 0.103 0.000 1.044 104 R CA -0.547 55.614 56.100 0.102 0.000 1.151 104 R CB 0.203 30.552 30.300 0.081 0.000 1.037 104 R HN 0.191 nan 8.270 nan 0.000 0.478 105 D N 0.987 121.444 120.400 0.097 0.000 2.364 105 D HA 0.089 4.729 4.640 -0.001 0.000 0.236 105 D C 0.064 176.439 176.300 0.125 0.000 1.221 105 D CA 0.279 54.346 54.000 0.111 0.000 0.891 105 D CB 0.427 41.280 40.800 0.087 0.000 1.190 105 D HN 0.333 nan 8.370 nan 0.000 0.449 106 L N 0.376 121.703 121.223 0.173 0.000 2.342 106 L HA 0.332 4.671 4.340 -0.001 0.000 0.271 106 L C 0.774 177.798 176.870 0.258 0.000 1.008 106 L CA -0.839 54.109 54.840 0.180 0.000 0.818 106 L CB 1.814 43.968 42.059 0.159 0.000 1.296 106 L HN 0.401 nan 8.230 nan 0.000 0.427 107 S N 0.854 116.676 115.700 0.203 0.000 2.652 107 S HA 0.208 4.678 4.470 -0.001 0.000 0.267 107 S C 0.740 175.503 174.600 0.271 0.000 1.201 107 S CA -0.570 57.770 58.200 0.233 0.000 0.996 107 S CB 0.853 64.144 63.200 0.152 0.000 1.054 107 S HN 0.571 nan 8.310 nan 0.000 0.561 108 L N 0.672 122.062 121.223 0.278 0.000 2.056 108 L HA 0.080 4.419 4.340 -0.001 0.000 0.207 108 L C 2.752 179.673 176.870 0.085 0.000 1.078 108 L CA 1.892 56.844 54.840 0.187 0.000 0.749 108 L CB -0.950 41.229 42.059 0.200 0.000 0.901 108 L HN 0.887 nan 8.230 nan 0.000 0.433 109 R N -0.768 119.790 120.500 0.097 0.000 2.075 109 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 109 R C 2.181 178.523 176.300 0.069 0.000 1.126 109 R CA 1.363 57.508 56.100 0.075 0.000 0.963 109 R CB -0.760 29.580 30.300 0.068 0.000 0.858 109 R HN 0.518 nan 8.270 nan 0.000 0.435 110 G N -0.134 108.714 108.800 0.080 0.000 2.418 110 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 110 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 110 G C 1.501 176.443 174.900 0.070 0.000 1.158 110 G CA 0.681 45.827 45.100 0.076 0.000 0.771 110 G HN 0.472 nan 8.290 nan 0.000 0.545 111 A N 0.430 123.281 122.820 0.052 0.000 1.969 111 A HA 0.130 4.450 4.320 -0.001 0.000 0.218 111 A C 2.360 180.024 177.584 0.135 0.000 1.169 111 A CA 1.017 53.078 52.037 0.041 0.000 0.635 111 A CB -0.266 18.589 19.000 -0.242 0.000 0.810 111 A HN 0.391 nan 8.150 nan 0.000 0.445 112 I N -0.805 119.821 120.570 0.094 0.000 2.353 112 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 112 I C 2.607 178.725 176.117 0.001 0.000 1.119 112 I CA 1.105 62.423 61.300 0.029 0.000 1.417 112 I CB -0.275 37.750 38.000 0.041 0.000 1.078 112 I HN 0.441 nan 8.210 nan 0.000 0.421 113 Q N 0.162 119.986 119.800 0.038 0.000 2.245 113 Q HA -0.041 4.299 4.340 -0.001 0.000 0.201 113 Q C 0.874 176.902 176.000 0.048 0.000 0.955 113 Q CA 0.791 56.622 55.803 0.046 0.000 0.870 113 Q CB 0.124 28.892 28.738 0.050 0.000 0.945 113 Q HN 0.474 nan 8.270 nan 0.000 0.461 114 V N -3.481 116.464 119.914 0.053 0.000 3.406 114 V HA 0.311 4.431 4.120 -0.001 0.000 0.305 114 V C 1.176 177.311 176.094 0.067 0.000 1.136 114 V CA -0.553 61.784 62.300 0.061 0.000 1.011 114 V CB 1.209 33.071 31.823 0.066 0.000 1.221 114 V HN -0.064 nan 8.190 nan 0.000 0.454 115 S N 0.613 116.361 115.700 0.081 0.000 2.354 115 S HA -0.049 4.421 4.470 -0.001 0.000 0.219 115 S C 1.692 176.363 174.600 0.117 0.000 1.035 115 S CA 1.899 60.156 58.200 0.095 0.000 1.037 115 S CB -1.038 62.220 63.200 0.098 0.000 0.956 115 S HN 2.136 nan 8.310 nan 0.000 0.428 116 A N 0.467 123.365 122.820 0.129 0.000 2.714 116 A HA -0.205 4.114 4.320 -0.001 0.000 0.305 116 A C 1.602 179.332 177.584 0.243 0.000 1.520 116 A CA 0.865 53.003 52.037 0.169 0.000 0.879 116 A CB -2.224 16.882 19.000 0.177 0.000 0.976 116 A HN 0.609 nan 8.150 nan 0.000 0.487 117 V N 0.700 120.740 119.914 0.209 0.000 2.317 117 V HA -0.222 3.897 4.120 -0.001 0.000 0.251 117 V C 0.639 176.907 176.094 0.289 0.000 1.065 117 V CA 2.762 65.220 62.300 0.264 0.000 1.049 117 V CB -0.838 31.093 31.823 0.180 0.000 0.651 117 V HN 0.670 nan 8.190 nan 0.000 0.450 118 P HA -0.094 nan 4.420 nan 0.000 0.218 118 P C 1.893 179.300 177.300 0.178 0.000 1.149 118 P CA 1.601 64.806 63.100 0.176 0.000 0.817 118 P CB -0.135 31.642 31.700 0.127 0.000 0.785 119 V N -0.683 119.331 119.914 0.166 0.000 2.287 119 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 119 V C 2.438 178.494 176.094 -0.064 0.000 1.053 119 V CA 1.885 64.218 62.300 0.053 0.000 1.027 119 V CB -1.511 30.285 31.823 -0.045 0.000 0.646 119 V HN -0.062 nan 8.190 nan 0.000 0.447 120 F N -0.046 119.937 119.950 0.056 0.000 2.456 120 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 120 F C 2.498 178.404 175.800 0.177 0.000 1.104 120 F CA 0.907 58.926 58.000 0.032 0.000 1.435 120 F CB -0.365 38.605 39.000 -0.050 0.000 1.078 120 F HN 0.173 nan 8.300 nan 0.000 0.546 121 Q N -0.431 119.620 119.800 0.419 0.000 2.083 121 Q HA -0.234 4.106 4.340 -0.001 0.000 0.198 121 Q C 2.100 178.261 176.000 0.268 0.000 0.969 121 Q CA 1.310 57.374 55.803 0.434 0.000 0.838 121 Q CB -0.291 28.621 28.738 0.291 0.000 0.900 121 Q HN 0.282 nan 8.270 nan 0.000 0.436 122 Q N 1.271 121.175 119.800 0.175 0.000 2.084 122 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 122 Q C 1.790 177.852 176.000 0.102 0.000 0.978 122 Q CA 1.467 57.343 55.803 0.123 0.000 0.844 122 Q CB -0.244 28.553 28.738 0.097 0.000 0.898 122 Q HN 0.399 nan 8.270 nan 0.000 0.426 123 I N 0.088 120.692 120.570 0.057 0.000 2.163 123 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 123 I C 2.210 178.380 176.117 0.088 0.000 1.085 123 I CA 1.158 62.470 61.300 0.020 0.000 1.347 123 I CB -0.597 37.330 38.000 -0.121 0.000 1.044 123 I HN 0.307 nan 8.210 nan 0.000 0.408 124 A N 0.731 123.649 122.820 0.164 0.000 1.908 124 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 124 A C 2.403 180.132 177.584 0.242 0.000 1.181 124 A CA 1.605 53.803 52.037 0.268 0.000 0.627 124 A CB -0.613 18.678 19.000 0.486 0.000 0.818 124 A HN 0.323 nan 8.150 nan 0.000 0.445 125 R N -0.388 120.238 120.500 0.210 0.000 2.073 125 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 125 R C 2.100 178.470 176.300 0.115 0.000 1.134 125 R CA 1.671 57.865 56.100 0.158 0.000 0.952 125 R CB -0.364 30.016 30.300 0.134 0.000 0.850 125 R HN 0.694 nan 8.270 nan 0.000 0.433 126 E N 0.085 120.344 120.200 0.097 0.000 2.204 126 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 126 E C 2.006 178.648 176.600 0.071 0.000 0.989 126 E CA 0.970 57.413 56.400 0.071 0.000 0.824 126 E CB 0.089 29.821 29.700 0.054 0.000 0.756 126 E HN 0.119 nan 8.360 nan 0.000 0.477 127 V N 0.410 120.375 119.914 0.086 0.000 2.323 127 V HA -0.046 4.073 4.120 -0.001 0.000 0.244 127 V C 1.117 177.269 176.094 0.096 0.000 1.041 127 V CA 1.301 63.654 62.300 0.088 0.000 1.025 127 V CB -0.783 31.098 31.823 0.097 0.000 0.656 127 V HN 0.505 nan 8.190 nan 0.000 0.451 128 G N -0.148 108.717 108.800 0.109 0.000 2.705 128 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 128 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 128 G C 0.185 175.129 174.900 0.075 0.000 1.285 128 G CA 0.206 45.358 45.100 0.088 0.000 0.800 128 G HN 0.335 nan 8.290 nan 0.000 0.611 129 E N -0.208 120.019 120.200 0.045 0.000 2.033 129 E HA -0.158 4.191 4.350 -0.001 0.000 0.199 129 E C 2.705 179.294 176.600 -0.018 0.000 1.011 129 E CA 2.976 59.375 56.400 -0.003 0.000 0.815 129 E CB -0.255 29.438 29.700 -0.011 0.000 0.755 129 E HN 0.843 nan 8.360 nan 0.000 0.451 130 V N 0.741 120.651 119.914 -0.007 0.000 2.255 130 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 130 V C 2.483 178.566 176.094 -0.018 0.000 1.051 130 V CA 2.550 64.839 62.300 -0.019 0.000 1.018 130 V CB -0.677 31.137 31.823 -0.014 0.000 0.641 130 V HN 0.270 nan 8.190 nan 0.000 0.445 131 R N -0.738 119.775 120.500 0.022 0.000 2.075 131 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 131 R C 2.259 178.636 176.300 0.128 0.000 1.126 131 R CA 1.754 57.893 56.100 0.064 0.000 0.963 131 R CB -0.513 29.874 30.300 0.145 0.000 0.858 131 R HN 0.400 nan 8.270 nan 0.000 0.435 132 M N 1.101 120.767 119.600 0.109 0.000 2.080 132 M HA -0.211 4.268 4.480 -0.001 0.000 0.260 132 M C 2.245 178.562 176.300 0.029 0.000 1.068 132 M CA 1.801 57.169 55.300 0.113 0.000 1.109 132 M CB -0.243 32.409 32.600 0.088 0.000 1.342 132 M HN -0.045 nan 8.290 nan 0.000 0.405 133 Q N 0.239 120.015 119.800 -0.041 0.000 2.096 133 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 133 Q C 2.078 178.031 176.000 -0.078 0.000 0.982 133 Q CA 2.463 58.225 55.803 -0.070 0.000 0.850 133 Q CB -0.374 28.318 28.738 -0.078 0.000 0.901 133 Q HN 0.628 nan 8.270 nan 0.000 0.422 134 K N -1.339 118.990 120.400 -0.118 0.000 2.026 134 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 134 K C 1.843 178.258 176.600 -0.308 0.000 1.048 134 K CA 1.509 57.666 56.287 -0.217 0.000 0.929 134 K CB -0.288 32.029 32.500 -0.305 0.000 0.713 134 K HN 0.264 nan 8.250 nan 0.000 0.439 135 Y N 1.209 121.350 120.300 -0.266 0.000 2.242 135 Y HA -0.128 4.422 4.550 -0.001 0.000 0.291 135 Y C 2.016 177.504 175.900 -0.687 0.000 1.137 135 Y CA 1.135 58.883 58.100 -0.586 0.000 1.181 135 Y CB -0.112 37.964 38.460 -0.641 0.000 0.989 135 Y HN 0.027 nan 8.280 nan 0.000 0.527 136 L N -0.261 120.873 121.223 -0.149 0.000 2.275 136 L HA -0.191 4.149 4.340 -0.001 0.000 0.215 136 L C 2.398 179.324 176.870 0.095 0.000 1.119 136 L CA 1.247 56.111 54.840 0.040 0.000 0.790 136 L CB -0.429 41.720 42.059 0.151 0.000 0.919 136 L HN 0.179 nan 8.230 nan 0.000 0.443 137 K N 0.916 121.317 120.400 0.000 0.000 2.007 137 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 137 K C 2.116 178.751 176.600 0.059 0.000 1.047 137 K CA 1.198 57.500 56.287 0.024 0.000 0.937 137 K CB 0.131 32.613 32.500 -0.030 0.000 0.718 137 K HN 0.144 nan 8.250 nan 0.000 0.438 138 K N -0.280 120.119 120.400 -0.001 0.000 2.097 138 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 138 K C 1.784 178.602 176.600 0.364 0.000 1.049 138 K CA 1.170 57.517 56.287 0.100 0.000 0.933 138 K CB -0.099 32.413 32.500 0.020 0.000 0.717 138 K HN 0.134 nan 8.250 nan 0.000 0.442 139 F N 1.176 121.243 119.950 0.196 0.000 2.780 139 F HA 0.083 4.609 4.527 -0.001 0.000 0.299 139 F C 0.777 176.735 175.800 0.263 0.000 1.146 139 F CA -0.199 57.973 58.000 0.286 0.000 1.428 139 F CB -0.751 38.462 39.000 0.355 0.000 1.115 139 F HN -0.168 nan 8.300 nan 0.000 0.583 140 S N -0.258 115.654 115.700 0.353 0.000 3.559 140 S HA -0.301 4.169 4.470 -0.001 0.000 0.369 140 S C -0.092 174.650 174.600 0.236 0.000 0.987 140 S CA 0.127 58.464 58.200 0.228 0.000 1.187 140 S CB -2.542 60.759 63.200 0.169 0.000 0.914 140 S HN 0.458 nan 8.310 nan 0.000 0.480 141 Y N 2.418 122.808 120.300 0.150 0.000 2.600 141 Y HA 0.433 4.982 4.550 -0.001 0.000 0.351 141 Y C 1.269 177.217 175.900 0.081 0.000 1.042 141 Y CA 1.088 59.232 58.100 0.074 0.000 1.333 141 Y CB -0.260 38.250 38.460 0.084 0.000 1.172 141 Y HN 0.633 nan 8.280 nan 0.000 0.517 142 G N 4.716 113.418 108.800 -0.163 0.000 2.594 142 G HA2 -0.475 3.484 3.960 -0.001 0.000 0.297 142 G HA3 -0.475 3.484 3.960 -0.001 0.000 0.297 142 G C 0.858 175.779 174.900 0.035 0.000 1.273 142 G CA 0.579 45.632 45.100 -0.078 0.000 0.974 142 G HN 0.894 nan 8.290 nan 0.000 0.552 143 N N 0.976 119.709 118.700 0.055 0.000 2.521 143 N HA -0.021 4.718 4.740 -0.001 0.000 0.188 143 N C 1.212 176.764 175.510 0.070 0.000 1.146 143 N CA 1.508 54.591 53.050 0.054 0.000 0.893 143 N CB -0.241 38.272 38.487 0.043 0.000 0.975 143 N HN 1.019 nan 8.380 nan 0.000 0.451 144 Q N -0.938 118.932 119.800 0.118 0.000 2.461 144 Q HA -0.261 4.079 4.340 -0.001 0.000 0.273 144 Q C -0.971 175.053 176.000 0.041 0.000 1.163 144 Q CA 0.786 56.655 55.803 0.110 0.000 0.929 144 Q CB -2.424 26.363 28.738 0.082 0.000 1.334 144 Q HN 0.715 nan 8.270 nan 0.000 0.499 145 N N 0.866 119.595 118.700 0.047 0.000 2.527 145 N HA 0.376 5.115 4.740 -0.001 0.000 0.236 145 N C 0.701 176.192 175.510 -0.032 0.000 0.999 145 N CA -0.221 52.830 53.050 0.002 0.000 0.935 145 N CB 0.499 39.001 38.487 0.025 0.000 1.132 145 N HN 0.372 nan 8.380 nan 0.000 0.511 146 I N 1.008 121.458 120.570 -0.200 0.000 3.914 146 I HA 0.255 4.424 4.170 -0.001 0.000 0.333 146 I C 0.358 176.312 176.117 -0.272 0.000 1.449 146 I CA -0.641 60.344 61.300 -0.525 0.000 1.135 146 I CB -0.098 37.208 38.000 -1.157 0.000 1.073 146 I HN 0.234 nan 8.210 nan 0.000 0.401 147 S N 0.828 116.470 115.700 -0.097 0.000 2.589 147 S HA 0.487 4.956 4.470 -0.001 0.000 0.265 147 S C 1.117 175.726 174.600 0.014 0.000 1.342 147 S CA 0.337 58.513 58.200 -0.040 0.000 1.005 147 S CB 0.880 64.065 63.200 -0.026 0.000 0.909 147 S HN 1.058 nan 8.310 nan 0.000 0.555 148 G N -0.149 108.658 108.800 0.012 0.000 2.248 148 G HA2 0.397 4.356 3.960 -0.001 0.000 0.263 148 G HA3 0.397 4.356 3.960 -0.001 0.000 0.263 148 G C 0.709 175.629 174.900 0.035 0.000 1.082 148 G CA -0.052 45.060 45.100 0.019 0.000 0.863 148 G HN 2.525 nan 8.290 nan 0.000 0.495 149 G N -1.483 107.348 108.800 0.053 0.000 3.199 149 G HA2 0.189 4.148 3.960 -0.001 0.000 0.680 149 G HA3 0.189 4.148 3.960 -0.001 0.000 0.680 149 G C 0.578 175.591 174.900 0.189 0.000 1.197 149 G CA 0.015 45.159 45.100 0.074 0.000 1.143 149 G HN 1.491 nan 8.290 nan 0.000 0.492 150 I N 0.985 121.673 120.570 0.198 0.000 2.530 150 I HA -0.045 4.124 4.170 -0.001 0.000 0.257 150 I C 1.954 178.390 176.117 0.531 0.000 1.179 150 I CA 2.263 63.767 61.300 0.339 0.000 1.440 150 I CB 0.131 38.259 38.000 0.212 0.000 1.087 150 I HN 0.623 nan 8.210 nan 0.000 0.440 151 D N 0.279 120.848 120.400 0.283 0.000 2.427 151 D HA -0.010 4.629 4.640 -0.001 0.000 0.224 151 D C 0.682 176.798 176.300 -0.307 0.000 1.157 151 D CA 0.096 54.224 54.000 0.214 0.000 0.828 151 D CB -0.070 40.829 40.800 0.166 0.000 0.974 151 D HN 0.587 nan 8.370 nan 0.000 0.498 152 K N -0.292 119.797 120.400 -0.518 0.000 2.612 152 K HA 0.037 4.356 4.320 -0.001 0.000 0.177 152 K C 0.871 177.018 176.600 -0.755 0.000 1.333 152 K CA -0.388 55.329 56.287 -0.950 0.000 1.120 152 K CB -1.401 30.812 32.500 -0.478 0.000 1.121 152 K HN 0.029 nan 8.250 nan 0.000 0.556 153 F N 1.062 120.770 119.950 -0.404 0.000 2.269 153 F HA 0.036 4.563 4.527 -0.001 0.000 0.301 153 F C 1.735 177.420 175.800 -0.192 0.000 1.082 153 F CA 0.517 58.398 58.000 -0.198 0.000 1.360 153 F CB -0.702 38.265 39.000 -0.056 0.000 1.041 153 F HN 0.232 nan 8.300 nan 0.000 0.512 154 W N -0.329 120.416 121.300 -0.924 0.000 3.003 154 W HA 0.304 4.963 4.660 -0.001 0.000 0.257 154 W C 1.049 177.398 176.519 -0.285 0.000 1.308 154 W CA -0.092 56.845 57.345 -0.680 0.000 1.529 154 W CB -0.542 28.208 29.460 -1.183 0.000 1.115 154 W HN 0.060 nan 8.180 nan 0.000 0.659 155 L N 1.310 122.011 121.223 -0.870 0.000 2.575 155 L HA 0.249 4.588 4.340 -0.001 0.000 0.228 155 L C 1.551 178.248 176.870 -0.289 0.000 1.075 155 L CA 1.548 56.077 54.840 -0.519 0.000 0.867 155 L CB -0.250 41.391 42.059 -0.696 0.000 1.097 155 L HN 0.284 nan 8.230 nan 0.000 0.485 156 E N -3.289 116.741 120.200 -0.283 0.000 2.671 156 E HA 0.240 4.590 4.350 -0.001 0.000 0.204 156 E C 1.022 177.566 176.600 -0.092 0.000 0.940 156 E CA 0.390 56.698 56.400 -0.153 0.000 1.328 156 E CB -0.325 29.280 29.700 -0.158 0.000 1.214 156 E HN 0.134 nan 8.360 nan 0.000 0.624 157 G N 1.201 109.949 108.800 -0.087 0.000 2.481 157 G HA2 0.008 3.967 3.960 -0.001 0.000 0.251 157 G HA3 0.008 3.967 3.960 -0.001 0.000 0.251 157 G C 0.645 175.570 174.900 0.042 0.000 1.492 157 G CA -0.093 45.013 45.100 0.011 0.000 1.060 157 G HN -0.009 nan 8.290 nan 0.000 0.553 158 Q N -0.996 118.849 119.800 0.075 0.000 2.282 158 Q HA 0.168 4.507 4.340 -0.001 0.000 0.206 158 Q C 0.374 176.432 176.000 0.097 0.000 0.878 158 Q CA -0.551 55.291 55.803 0.064 0.000 0.944 158 Q CB 0.387 29.150 28.738 0.041 0.000 1.100 158 Q HN 0.261 nan 8.270 nan 0.000 0.509 159 L N 2.444 123.762 121.223 0.158 0.000 2.455 159 L HA 0.073 4.412 4.340 -0.001 0.000 0.272 159 L C -0.417 176.559 176.870 0.177 0.000 1.174 159 L CA 0.811 55.773 54.840 0.203 0.000 0.869 159 L CB 0.259 42.515 42.059 0.328 0.000 1.130 159 L HN -0.076 nan 8.230 nan 0.000 0.474 160 R N 6.285 126.879 120.500 0.156 0.000 2.698 160 R HA 0.626 4.965 4.340 -0.001 0.000 0.275 160 R C -1.412 174.952 176.300 0.107 0.000 1.001 160 R CA -0.754 55.434 56.100 0.147 0.000 0.896 160 R CB 2.042 32.389 30.300 0.078 0.000 1.218 160 R HN 0.788 nan 8.270 nan 0.000 0.462 161 I N 0.526 121.186 120.570 0.149 0.000 2.775 161 I HA 0.274 4.443 4.170 -0.001 0.000 0.295 161 I C -0.293 175.986 176.117 0.270 0.000 1.287 161 I CA -0.347 60.977 61.300 0.039 0.000 1.029 161 I CB 2.350 40.173 38.000 -0.296 0.000 1.282 161 I HN 0.821 nan 8.210 nan 0.000 0.426 162 S N 5.217 121.035 115.700 0.197 0.000 2.669 162 S HA 0.591 5.060 4.470 -0.001 0.000 0.270 162 S C 1.083 175.916 174.600 0.387 0.000 1.225 162 S CA 0.067 58.452 58.200 0.308 0.000 0.991 162 S CB 1.764 65.059 63.200 0.159 0.000 0.987 162 S HN 0.845 nan 8.310 nan 0.000 0.552 163 A N 1.038 124.110 122.820 0.421 0.000 1.933 163 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 163 A C 2.111 179.838 177.584 0.238 0.000 1.175 163 A CA 1.567 53.862 52.037 0.430 0.000 0.628 163 A CB -1.299 17.896 19.000 0.325 0.000 0.814 163 A HN 0.790 nan 8.150 nan 0.000 0.444 164 V N 0.984 120.995 119.914 0.161 0.000 2.343 164 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 164 V C 2.499 178.629 176.094 0.059 0.000 1.051 164 V CA 2.114 64.469 62.300 0.092 0.000 1.036 164 V CB -0.919 30.944 31.823 0.066 0.000 0.654 164 V HN 0.671 nan 8.190 nan 0.000 0.451 165 N N -0.187 118.546 118.700 0.056 0.000 2.166 165 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 165 N C 1.937 177.449 175.510 0.003 0.000 1.019 165 N CA 1.299 54.352 53.050 0.005 0.000 0.856 165 N CB -0.122 38.337 38.487 -0.048 0.000 0.993 165 N HN 0.478 nan 8.380 nan 0.000 0.426 166 Q N 0.162 119.974 119.800 0.019 0.000 2.050 166 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 166 Q C 2.150 178.202 176.000 0.088 0.000 0.980 166 Q CA 1.039 56.864 55.803 0.036 0.000 0.840 166 Q CB -0.399 28.359 28.738 0.034 0.000 0.898 166 Q HN 0.246 nan 8.270 nan 0.000 0.424 167 V N 1.544 121.491 119.914 0.055 0.000 2.295 167 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 167 V C 2.120 178.114 176.094 -0.167 0.000 1.049 167 V CA 1.952 64.239 62.300 -0.022 0.000 1.024 167 V CB -0.533 31.292 31.823 0.003 0.000 0.648 167 V HN 0.392 nan 8.190 nan 0.000 0.447 168 E N -0.603 119.536 120.200 -0.101 0.000 2.085 168 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 168 E C 2.049 178.584 176.600 -0.109 0.000 0.994 168 E CA 1.768 58.088 56.400 -0.133 0.000 0.801 168 E CB -0.291 29.382 29.700 -0.045 0.000 0.743 168 E HN 0.625 nan 8.360 nan 0.000 0.453 169 F N 1.465 121.325 119.950 -0.149 0.000 2.102 169 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 169 F C 1.910 177.592 175.800 -0.198 0.000 1.105 169 F CA 1.295 59.218 58.000 -0.128 0.000 1.239 169 F CB -0.164 38.818 39.000 -0.030 0.000 0.991 169 F HN -0.099 nan 8.300 nan 0.000 0.474 170 L N 0.113 121.190 121.223 -0.243 0.000 2.131 170 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 170 L C 2.496 179.069 176.870 -0.494 0.000 1.092 170 L CA 1.756 56.372 54.840 -0.374 0.000 0.759 170 L CB -0.844 41.190 42.059 -0.042 0.000 0.903 170 L HN 0.296 nan 8.230 nan 0.000 0.435 171 E N 0.079 119.914 120.200 -0.609 0.000 2.072 171 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 171 E C 2.220 178.585 176.600 -0.391 0.000 0.985 171 E CA 1.465 57.391 56.400 -0.790 0.000 0.801 171 E CB 0.130 29.226 29.700 -1.006 0.000 0.750 171 E HN 0.343 nan 8.360 nan 0.000 0.452 172 S N 0.785 116.249 115.700 -0.393 0.000 2.368 172 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 172 S C 1.829 176.189 174.600 -0.400 0.000 1.030 172 S CA 1.048 59.050 58.200 -0.330 0.000 0.999 172 S CB -0.335 62.686 63.200 -0.299 0.000 0.844 172 S HN 0.289 nan 8.310 nan 0.000 0.459 173 L N 1.087 121.962 121.223 -0.580 0.000 2.017 173 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 173 L C 1.930 178.528 176.870 -0.454 0.000 1.073 173 L CA 1.717 56.207 54.840 -0.582 0.000 0.745 173 L CB -0.929 40.686 42.059 -0.740 0.000 0.894 173 L HN 0.307 nan 8.230 nan 0.000 0.432 174 F N -0.053 119.508 119.950 -0.649 0.000 2.161 174 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 174 F C 1.835 177.451 175.800 -0.307 0.000 1.089 174 F CA 1.731 59.387 58.000 -0.575 0.000 1.282 174 F CB -0.232 38.443 39.000 -0.542 0.000 1.010 174 F HN 0.076 nan 8.300 nan 0.000 0.485 175 L N 0.363 121.392 121.223 -0.323 0.000 2.591 175 L HA 0.034 4.373 4.340 -0.001 0.000 0.228 175 L C 0.318 177.026 176.870 -0.271 0.000 1.133 175 L CA 0.249 54.900 54.840 -0.316 0.000 0.880 175 L CB -0.683 41.290 42.059 -0.143 0.000 1.033 175 L HN 0.189 nan 8.230 nan 0.000 0.450 176 N N 0.584 119.115 118.700 -0.283 0.000 2.747 176 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 176 N C 0.574 175.987 175.510 -0.162 0.000 1.107 176 N CA 0.917 53.837 53.050 -0.216 0.000 0.707 176 N CB -1.031 37.346 38.487 -0.184 0.000 1.054 176 N HN 0.462 nan 8.380 nan 0.000 0.555 177 K N 0.059 120.356 120.400 -0.173 0.000 2.404 177 K HA 0.227 4.546 4.320 -0.001 0.000 0.194 177 K C 0.870 177.414 176.600 -0.093 0.000 1.023 177 K CA 0.070 56.287 56.287 -0.117 0.000 1.094 177 K CB 0.498 32.932 32.500 -0.109 0.000 0.841 177 K HN 0.221 nan 8.250 nan 0.000 0.523 178 L N 1.011 122.147 121.223 -0.146 0.000 2.453 178 L HA 0.067 4.407 4.340 -0.001 0.000 0.261 178 L C 0.480 177.396 176.870 0.076 0.000 1.179 178 L CA -0.184 54.593 54.840 -0.104 0.000 0.813 178 L CB 1.104 42.942 42.059 -0.367 0.000 1.110 178 L HN -0.053 nan 8.230 nan 0.000 0.466 179 S N 2.103 117.982 115.700 0.299 0.000 4.120 179 S HA 0.472 4.942 4.470 -0.001 0.000 0.215 179 S C 0.022 174.843 174.600 0.370 0.000 1.347 179 S CA -0.297 58.085 58.200 0.303 0.000 0.889 179 S CB -0.498 62.883 63.200 0.301 0.000 1.585 179 S HN 0.620 nan 8.310 nan 0.000 0.447 180 A N 1.595 124.540 122.820 0.207 0.000 2.586 180 A HA 0.737 5.057 4.320 -0.001 0.000 0.290 180 A C -0.035 177.587 177.584 0.065 0.000 1.086 180 A CA -0.946 51.189 52.037 0.163 0.000 0.665 180 A CB 0.403 19.493 19.000 0.149 0.000 1.279 180 A HN 0.563 nan 8.150 nan 0.000 0.423 181 S N 0.243 115.969 115.700 0.044 0.000 2.573 181 S HA 0.206 4.676 4.470 -0.001 0.000 0.277 181 S C 0.902 175.492 174.600 -0.017 0.000 1.346 181 S CA 0.552 58.760 58.200 0.012 0.000 1.034 181 S CB 0.931 64.138 63.200 0.011 0.000 0.879 181 S HN 0.877 nan 8.310 nan 0.000 0.528 182 K N 1.114 121.496 120.400 -0.030 0.000 2.097 182 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 182 K C 2.196 178.767 176.600 -0.048 0.000 1.049 182 K CA 1.680 57.935 56.287 -0.054 0.000 0.933 182 K CB -0.256 32.212 32.500 -0.054 0.000 0.717 182 K HN 0.865 nan 8.250 nan 0.000 0.442 183 E N 0.380 120.562 120.200 -0.031 0.000 2.049 183 E HA -0.259 4.090 4.350 -0.001 0.000 0.198 183 E C 1.566 178.150 176.600 -0.028 0.000 1.007 183 E CA 1.601 57.986 56.400 -0.025 0.000 0.809 183 E CB -0.017 29.673 29.700 -0.016 0.000 0.749 183 E HN 0.334 nan 8.360 nan 0.000 0.450 184 N N 0.388 119.073 118.700 -0.024 0.000 2.244 184 N HA -0.149 4.591 4.740 -0.001 0.000 0.183 184 N C 1.828 177.316 175.510 -0.036 0.000 1.016 184 N CA 1.030 54.065 53.050 -0.024 0.000 0.866 184 N CB -0.210 38.267 38.487 -0.016 0.000 0.980 184 N HN 0.351 nan 8.380 nan 0.000 0.430 185 Q N 0.399 120.164 119.800 -0.058 0.000 2.079 185 Q HA 0.021 4.360 4.340 -0.001 0.000 0.200 185 Q C 2.187 178.149 176.000 -0.062 0.000 0.974 185 Q CA 0.765 56.512 55.803 -0.093 0.000 0.840 185 Q CB -0.080 28.572 28.738 -0.142 0.000 0.898 185 Q HN 0.338 nan 8.270 nan 0.000 0.430 186 L N 0.309 121.503 121.223 -0.049 0.000 2.046 186 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 186 L C 2.284 179.164 176.870 0.016 0.000 1.077 186 L CA 0.985 55.815 54.840 -0.018 0.000 0.747 186 L CB -0.382 41.664 42.059 -0.022 0.000 0.896 186 L HN 0.266 nan 8.230 nan 0.000 0.432 187 I N -0.956 119.614 120.570 0.001 0.000 2.163 187 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 187 I C 2.423 178.563 176.117 0.039 0.000 1.085 187 I CA 1.181 62.486 61.300 0.008 0.000 1.347 187 I CB -0.343 37.648 38.000 -0.015 0.000 1.044 187 I HN 0.023 nan 8.210 nan 0.000 0.408 188 V N 0.792 120.727 119.914 0.035 0.000 2.358 188 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 188 V C 2.410 178.580 176.094 0.127 0.000 1.047 188 V CA 1.739 64.076 62.300 0.063 0.000 1.035 188 V CB -0.727 31.114 31.823 0.030 0.000 0.658 188 V HN 0.374 nan 8.190 nan 0.000 0.452 189 K N 0.041 120.529 120.400 0.146 0.000 2.063 189 K HA -0.273 4.046 4.320 -0.001 0.000 0.208 189 K C 2.208 178.997 176.600 0.315 0.000 1.048 189 K CA 1.931 58.388 56.287 0.282 0.000 0.928 189 K CB -0.166 32.461 32.500 0.212 0.000 0.713 189 K HN 0.506 nan 8.250 nan 0.000 0.442 190 E N 1.198 121.523 120.200 0.208 0.000 2.051 190 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 190 E C 1.724 178.400 176.600 0.128 0.000 0.991 190 E CA 1.532 58.039 56.400 0.178 0.000 0.799 190 E CB -0.203 29.560 29.700 0.106 0.000 0.748 190 E HN 0.254 nan 8.360 nan 0.000 0.449 191 A N 0.338 123.222 122.820 0.107 0.000 2.125 191 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 191 A C 2.039 179.669 177.584 0.077 0.000 1.156 191 A CA 1.109 53.195 52.037 0.082 0.000 0.671 191 A CB -0.537 18.511 19.000 0.080 0.000 0.794 191 A HN 0.373 nan 8.150 nan 0.000 0.459 192 L N -0.016 121.273 121.223 0.110 0.000 2.591 192 L HA 0.076 4.415 4.340 -0.001 0.000 0.228 192 L C 0.027 176.872 176.870 -0.042 0.000 1.133 192 L CA -0.409 54.470 54.840 0.066 0.000 0.880 192 L CB 0.090 42.208 42.059 0.098 0.000 1.033 192 L HN 0.049 nan 8.230 nan 0.000 0.450 193 V N 0.880 120.743 119.914 -0.086 0.000 2.529 193 V HA -0.048 4.072 4.120 -0.001 0.000 0.292 193 V C 1.425 177.433 176.094 -0.143 0.000 1.028 193 V CA 1.125 63.252 62.300 -0.289 0.000 1.074 193 V CB 0.859 32.541 31.823 -0.237 0.000 0.958 193 V HN 0.482 nan 8.190 nan 0.000 0.481 194 T N 0.582 115.055 114.554 -0.136 0.000 2.954 194 T HA 0.270 4.619 4.350 -0.001 0.000 0.252 194 T C 0.299 174.993 174.700 -0.010 0.000 0.983 194 T CA -0.088 62.000 62.100 -0.020 0.000 0.941 194 T CB 0.507 69.423 68.868 0.081 0.000 1.141 194 T HN 0.605 nan 8.240 nan 0.000 0.500 195 E N 0.289 120.466 120.200 -0.039 0.000 2.290 195 E HA 0.632 4.981 4.350 -0.001 0.000 0.274 195 E C -1.948 174.603 176.600 -0.081 0.000 0.889 195 E CA -0.932 55.460 56.400 -0.014 0.000 0.760 195 E CB 2.168 31.923 29.700 0.092 0.000 1.206 195 E HN 0.363 nan 8.360 nan 0.000 0.419 196 A N 2.644 125.387 122.820 -0.130 0.000 2.330 196 A HA 0.875 5.194 4.320 -0.001 0.000 0.313 196 A C -1.125 176.278 177.584 -0.302 0.000 1.124 196 A CA -0.082 51.836 52.037 -0.199 0.000 0.774 196 A CB 1.537 20.457 19.000 -0.134 0.000 1.198 196 A HN 0.599 nan 8.150 nan 0.000 0.465 197 A N 3.046 125.563 122.820 -0.505 0.000 2.479 197 A HA 0.866 5.186 4.320 -0.001 0.000 0.296 197 A C -2.348 175.018 177.584 -0.365 0.000 1.121 197 A CA -1.609 50.099 52.037 -0.549 0.000 0.743 197 A CB 0.719 19.057 19.000 -1.103 0.000 1.323 197 A HN 0.433 nan 8.150 nan 0.000 0.415 198 P HA -0.123 nan 4.420 nan 0.000 0.216 198 P C 0.500 177.750 177.300 -0.084 0.000 1.150 198 P CA 1.576 64.606 63.100 -0.117 0.000 0.837 198 P CB 0.303 31.960 31.700 -0.071 0.000 0.786 199 E N -2.194 117.953 120.200 -0.087 0.000 2.385 199 E HA 0.054 4.404 4.350 -0.001 0.000 0.194 199 E C 0.259 176.953 176.600 0.156 0.000 1.013 199 E CA 0.387 56.821 56.400 0.056 0.000 0.866 199 E CB -0.339 29.453 29.700 0.153 0.000 0.832 199 E HN 0.482 nan 8.360 nan 0.000 0.500 200 Y N -2.576 117.732 120.300 0.014 0.000 2.656 200 Y HA 0.659 5.208 4.550 -0.001 0.000 0.334 200 Y C -1.528 174.367 175.900 -0.008 0.000 1.179 200 Y CA -1.865 56.246 58.100 0.019 0.000 1.050 200 Y CB 0.795 39.263 38.460 0.013 0.000 1.308 200 Y HN -0.206 nan 8.280 nan 0.000 0.456 201 L N 2.336 123.685 121.223 0.211 0.000 2.376 201 L HA 0.721 5.061 4.340 -0.001 0.000 0.275 201 L C -1.309 175.564 176.870 0.005 0.000 0.987 201 L CA -0.840 54.019 54.840 0.031 0.000 0.828 201 L CB 2.000 44.066 42.059 0.011 0.000 1.249 201 L HN 0.695 nan 8.230 nan 0.000 0.409 202 V N 4.407 124.273 119.914 -0.080 0.000 2.394 202 V HA 0.452 4.571 4.120 -0.001 0.000 0.282 202 V C -0.369 175.447 176.094 -0.464 0.000 1.031 202 V CA -0.664 61.551 62.300 -0.142 0.000 0.881 202 V CB 1.266 33.119 31.823 0.051 0.000 0.982 202 V HN 0.587 nan 8.190 nan 0.000 0.451 203 H N 3.356 122.066 119.070 -0.599 0.000 2.511 203 H HA 0.674 5.229 4.556 -0.001 0.000 0.328 203 H C -0.177 174.764 175.328 -0.646 0.000 1.044 203 H CA -0.235 55.321 56.048 -0.819 0.000 1.212 203 H CB 2.103 30.710 29.762 -1.924 0.000 1.428 203 H HN 0.770 nan 8.280 nan 0.000 0.483 204 S N 2.727 118.283 115.700 -0.240 0.000 2.596 204 S HA 0.616 5.086 4.470 -0.001 0.000 0.270 204 S C -1.062 173.535 174.600 -0.004 0.000 1.155 204 S CA -1.082 56.998 58.200 -0.201 0.000 0.827 204 S CB 3.334 66.445 63.200 -0.148 0.000 1.130 204 S HN 0.475 nan 8.310 nan 0.000 0.467 205 K N 1.158 121.575 120.400 0.027 0.000 2.553 205 K HA 0.583 4.903 4.320 -0.001 0.000 0.250 205 K C -0.482 176.320 176.600 0.337 0.000 0.953 205 K CA -0.079 56.300 56.287 0.153 0.000 0.800 205 K CB 1.837 34.375 32.500 0.063 0.000 1.243 205 K HN 1.008 nan 8.250 nan 0.000 0.435 206 T N -0.178 114.605 114.554 0.381 0.000 2.881 206 T HA 0.855 5.204 4.350 -0.001 0.000 0.278 206 T C 0.317 175.215 174.700 0.329 0.000 0.982 206 T CA -0.533 61.829 62.100 0.437 0.000 0.989 206 T CB 1.539 70.580 68.868 0.289 0.000 1.058 206 T HN 0.611 nan 8.240 nan 0.000 0.529 207 G N -0.098 108.953 108.800 0.418 0.000 2.733 207 G HA2 0.573 4.533 3.960 -0.001 0.000 0.297 207 G HA3 0.573 4.533 3.960 -0.001 0.000 0.297 207 G C -2.112 173.119 174.900 0.551 0.000 1.422 207 G CA -0.779 44.582 45.100 0.435 0.000 0.942 207 G HN 0.767 nan 8.290 nan 0.000 0.510 208 F N 2.078 122.187 119.950 0.266 0.000 3.055 208 F HA 0.416 4.943 4.527 -0.001 0.000 0.358 208 F C 0.909 176.808 175.800 0.165 0.000 1.262 208 F CA -0.890 57.229 58.000 0.199 0.000 1.172 208 F CB 1.581 40.660 39.000 0.133 0.000 1.503 208 F HN 0.561 nan 8.300 nan 0.000 0.621 209 S N 3.126 118.747 115.700 -0.131 0.000 2.489 209 S HA 0.569 5.038 4.470 -0.001 0.000 0.228 209 S C 0.928 175.203 174.600 -0.543 0.000 0.995 209 S CA 0.623 58.688 58.200 -0.225 0.000 0.934 209 S CB -0.385 62.797 63.200 -0.030 0.000 0.771 209 S HN 1.994 nan 8.310 nan 0.000 0.522 210 G N 0.127 108.207 108.800 -1.200 0.000 2.331 210 G HA2 0.003 3.962 3.960 -0.001 0.000 0.402 210 G HA3 0.003 3.962 3.960 -0.001 0.000 0.402 210 G C 0.209 174.860 174.900 -0.416 0.000 1.275 210 G CA -0.090 44.412 45.100 -0.996 0.000 1.003 210 G HN 1.055 nan 8.290 nan 0.000 0.500 211 V N -1.086 118.777 119.914 -0.086 0.000 3.406 211 V HA 0.543 4.662 4.120 -0.001 0.000 0.263 211 V C 2.115 178.227 176.094 0.030 0.000 1.172 211 V CA 1.610 63.956 62.300 0.077 0.000 1.140 211 V CB -0.760 31.131 31.823 0.114 0.000 0.784 211 V HN 2.895 nan 8.190 nan 0.000 0.467 212 G N 1.462 110.252 108.800 -0.018 0.000 2.566 212 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.280 212 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.280 212 G C 0.169 175.073 174.900 0.006 0.000 1.225 212 G CA 1.344 46.440 45.100 -0.007 0.000 0.966 212 G HN 1.731 nan 8.290 nan 0.000 0.560 213 T N -4.000 110.562 114.554 0.012 0.000 2.778 213 T HA 0.695 5.044 4.350 -0.001 0.000 0.293 213 T C 0.939 175.649 174.700 0.017 0.000 1.144 213 T CA 0.509 62.616 62.100 0.013 0.000 1.010 213 T CB 1.702 70.574 68.868 0.007 0.000 1.325 213 T HN 0.690 nan 8.240 nan 0.000 0.515 214 E N 0.864 121.073 120.200 0.015 0.000 2.068 214 E HA -0.236 4.114 4.350 -0.001 0.000 0.207 214 E C 2.232 178.842 176.600 0.016 0.000 1.032 214 E CA 2.157 58.566 56.400 0.015 0.000 0.839 214 E CB -0.337 29.370 29.700 0.012 0.000 0.758 214 E HN 0.764 nan 8.360 nan 0.000 0.457 215 S N 0.027 115.735 115.700 0.013 0.000 2.453 215 S HA -0.098 4.372 4.470 -0.001 0.000 0.231 215 S C 0.775 175.385 174.600 0.017 0.000 1.005 215 S CA 0.718 58.925 58.200 0.013 0.000 0.949 215 S CB 0.116 63.322 63.200 0.009 0.000 0.774 215 S HN 0.110 nan 8.310 nan 0.000 0.510 216 N N 2.034 120.746 118.700 0.020 0.000 2.653 216 N HA 0.412 5.152 4.740 -0.001 0.000 0.261 216 N C -3.092 172.437 175.510 0.032 0.000 1.216 216 N CA -1.607 51.459 53.050 0.027 0.000 0.784 216 N CB 1.753 40.253 38.487 0.022 0.000 1.327 216 N HN 0.064 nan 8.380 nan 0.000 0.539 217 P HA 0.238 nan 4.420 nan 0.000 0.273 217 P C 0.446 177.775 177.300 0.047 0.000 1.250 217 P CA -0.141 62.985 63.100 0.044 0.000 0.793 217 P CB 0.745 32.473 31.700 0.047 0.000 1.011 218 G N -0.887 107.942 108.800 0.049 0.000 2.588 218 G HA2 0.444 4.403 3.960 -0.001 0.000 0.281 218 G HA3 0.444 4.403 3.960 -0.001 0.000 0.281 218 G C -0.946 173.990 174.900 0.061 0.000 1.236 218 G CA -0.464 44.657 45.100 0.035 0.000 0.969 218 G HN 0.478 nan 8.290 nan 0.000 0.504 219 V N -0.654 119.298 119.914 0.064 0.000 2.680 219 V HA 0.799 4.918 4.120 -0.001 0.000 0.309 219 V C -0.203 175.972 176.094 0.135 0.000 1.052 219 V CA -0.343 61.945 62.300 -0.019 0.000 0.908 219 V CB 1.593 33.333 31.823 -0.139 0.000 1.001 219 V HN 1.273 nan 8.190 nan 0.000 0.431 220 A N 5.476 128.345 122.820 0.081 0.000 2.365 220 A HA 0.916 5.235 4.320 -0.001 0.000 0.318 220 A C -1.636 176.095 177.584 0.245 0.000 1.091 220 A CA -0.562 51.650 52.037 0.293 0.000 0.763 220 A CB 1.061 20.218 19.000 0.261 0.000 1.248 220 A HN 0.894 nan 8.150 nan 0.000 0.442 221 W N -0.135 121.374 121.300 0.347 0.000 2.902 221 W HA 0.690 5.349 4.660 -0.001 0.000 0.346 221 W C -1.125 175.727 176.519 0.554 0.000 1.139 221 W CA -0.023 57.581 57.345 0.431 0.000 1.139 221 W CB 1.750 31.409 29.460 0.332 0.000 1.439 221 W HN 0.701 nan 8.180 nan 0.000 0.558 222 W N 3.356 125.091 121.300 0.726 0.000 3.089 222 W HA 0.544 5.203 4.660 -0.001 0.000 0.333 222 W C -1.685 175.238 176.519 0.674 0.000 1.053 222 W CA -1.437 56.228 57.345 0.534 0.000 1.257 222 W CB 0.756 30.415 29.460 0.332 0.000 1.281 222 W HN 0.345 nan 8.180 nan 0.000 0.427 223 V N 4.123 124.160 119.914 0.204 0.000 3.040 223 V HA 1.098 5.217 4.120 -0.001 0.000 0.312 223 V C -0.068 175.582 176.094 -0.740 0.000 1.115 223 V CA -0.131 62.084 62.300 -0.142 0.000 0.998 223 V CB 1.337 33.173 31.823 0.021 0.000 1.042 223 V HN 1.280 nan 8.190 nan 0.000 0.433 224 G N 1.499 109.549 108.800 -1.249 0.000 2.367 224 G HA2 0.485 4.444 3.960 -0.001 0.000 0.272 224 G HA3 0.485 4.444 3.960 -0.001 0.000 0.272 224 G C -1.766 172.676 174.900 -0.764 0.000 1.271 224 G CA 0.009 44.553 45.100 -0.927 0.000 0.893 224 G HN 2.316 nan 8.290 nan 0.000 0.485 225 W N -1.110 119.891 121.300 -0.499 0.000 3.146 225 W HA 0.738 5.397 4.660 -0.001 0.000 0.319 225 W C -1.561 174.966 176.519 0.013 0.000 1.258 225 W CA -1.349 55.844 57.345 -0.253 0.000 1.189 225 W CB 1.216 30.406 29.460 -0.450 0.000 1.412 225 W HN 0.600 nan 8.180 nan 0.000 0.567 226 V N 2.066 122.043 119.914 0.104 0.000 2.448 226 V HA 0.352 4.471 4.120 -0.001 0.000 0.295 226 V C -0.639 175.541 176.094 0.142 0.000 1.025 226 V CA -0.916 61.434 62.300 0.084 0.000 0.859 226 V CB 1.446 33.304 31.823 0.057 0.000 0.988 226 V HN 0.616 nan 8.190 nan 0.000 0.431 227 E N 3.684 123.998 120.200 0.190 0.000 2.035 227 E HA 0.345 4.694 4.350 -0.001 0.000 0.271 227 E C -0.428 176.312 176.600 0.233 0.000 0.953 227 E CA -0.341 56.191 56.400 0.220 0.000 0.777 227 E CB 1.289 31.184 29.700 0.325 0.000 1.104 227 E HN 0.500 nan 8.360 nan 0.000 0.408 228 K N 3.254 123.787 120.400 0.223 0.000 2.449 228 K HA 0.415 4.734 4.320 -0.001 0.000 0.257 228 K C 0.456 177.167 176.600 0.186 0.000 0.989 228 K CA 0.047 56.475 56.287 0.234 0.000 0.916 228 K CB 0.757 33.385 32.500 0.212 0.000 1.136 228 K HN 0.642 nan 8.250 nan 0.000 0.439 229 G N 2.402 111.298 108.800 0.160 0.000 2.583 229 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.292 229 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.292 229 G C 0.608 175.576 174.900 0.114 0.000 1.203 229 G CA 0.613 45.785 45.100 0.121 0.000 0.987 229 G HN 0.714 nan 8.290 nan 0.000 0.554 230 T N -1.120 113.490 114.554 0.093 0.000 3.122 230 T HA 0.511 4.860 4.350 -0.001 0.000 0.250 230 T C 0.583 175.321 174.700 0.064 0.000 1.067 230 T CA 1.395 63.545 62.100 0.083 0.000 0.966 230 T CB 0.661 69.567 68.868 0.063 0.000 1.002 230 T HN 0.691 nan 8.240 nan 0.000 0.542 231 E N 0.734 120.965 120.200 0.052 0.000 2.232 231 E HA 0.645 4.994 4.350 -0.001 0.000 0.265 231 E C -1.306 175.226 176.600 -0.113 0.000 1.001 231 E CA -1.052 55.316 56.400 -0.054 0.000 0.870 231 E CB 2.000 31.665 29.700 -0.059 0.000 1.175 231 E HN 0.082 nan 8.360 nan 0.000 0.407 232 V N 3.390 123.084 119.914 -0.368 0.000 2.841 232 V HA 0.566 4.685 4.120 -0.001 0.000 0.310 232 V C -1.890 173.755 176.094 -0.749 0.000 1.090 232 V CA -0.511 61.485 62.300 -0.505 0.000 0.930 232 V CB 1.240 32.545 31.823 -0.863 0.000 1.014 232 V HN 0.681 nan 8.190 nan 0.000 0.425 233 Y N 5.522 125.567 120.300 -0.424 0.000 2.361 233 Y HA 0.677 5.227 4.550 -0.001 0.000 0.337 233 Y C -0.477 175.229 175.900 -0.324 0.000 0.965 233 Y CA -0.668 57.280 58.100 -0.253 0.000 1.091 233 Y CB 1.919 40.349 38.460 -0.051 0.000 1.182 233 Y HN 0.574 nan 8.280 nan 0.000 0.450 234 F N 4.516 124.561 119.950 0.159 0.000 2.422 234 F HA 0.633 5.159 4.527 -0.001 0.000 0.333 234 F C -0.361 175.543 175.800 0.173 0.000 1.095 234 F CA -1.128 56.932 58.000 0.100 0.000 1.038 234 F CB 1.072 40.050 39.000 -0.037 0.000 1.156 234 F HN 0.321 nan 8.300 nan 0.000 0.483 235 F N 0.511 120.584 119.950 0.205 0.000 2.613 235 F HA 0.935 5.461 4.527 -0.001 0.000 0.310 235 F C -1.366 174.532 175.800 0.164 0.000 1.085 235 F CA -1.717 56.326 58.000 0.072 0.000 0.945 235 F CB 1.466 40.517 39.000 0.085 0.000 1.298 235 F HN 0.606 nan 8.300 nan 0.000 0.455 236 A N 3.064 126.138 122.820 0.423 0.000 2.429 236 A HA 0.725 5.044 4.320 -0.001 0.000 0.289 236 A C -2.390 175.631 177.584 0.728 0.000 1.043 236 A CA -0.456 51.891 52.037 0.517 0.000 0.722 236 A CB 0.923 20.148 19.000 0.376 0.000 1.243 236 A HN 1.057 nan 8.150 nan 0.000 0.415 237 F N 3.465 123.850 119.950 0.724 0.000 2.540 237 F HA 0.741 5.268 4.527 -0.001 0.000 0.317 237 F C -0.689 175.332 175.800 0.368 0.000 1.104 237 F CA -0.715 57.662 58.000 0.628 0.000 0.913 237 F CB 1.997 41.388 39.000 0.652 0.000 1.170 237 F HN 0.741 nan 8.300 nan 0.000 0.450 238 N N 5.559 123.856 118.700 -0.671 0.000 2.329 238 N HA 0.699 5.439 4.740 -0.001 0.000 0.282 238 N C -1.603 173.320 175.510 -0.978 0.000 1.198 238 N CA -0.866 51.663 53.050 -0.868 0.000 0.790 238 N CB 2.049 39.618 38.487 -1.531 0.000 1.579 238 N HN 0.804 nan 8.380 nan 0.000 0.475 239 M N -1.224 118.019 119.600 -0.596 0.000 2.569 239 M HA 0.600 5.079 4.480 -0.001 0.000 0.279 239 M C -1.954 174.209 176.300 -0.227 0.000 1.253 239 M CA -0.837 54.264 55.300 -0.331 0.000 0.867 239 M CB 2.176 34.769 32.600 -0.012 0.000 1.727 239 M HN 0.210 nan 8.290 nan 0.000 0.467 240 D N 2.407 122.724 120.400 -0.138 0.000 2.302 240 D HA 0.622 5.262 4.640 -0.001 0.000 0.248 240 D C -0.972 175.341 176.300 0.022 0.000 1.094 240 D CA 0.171 54.136 54.000 -0.058 0.000 0.897 240 D CB 2.219 43.008 40.800 -0.018 0.000 1.200 240 D HN 0.718 nan 8.370 nan 0.000 0.429 241 I N 0.758 121.369 120.570 0.069 0.000 2.644 241 I HA 0.123 4.292 4.170 -0.001 0.000 0.291 241 I C -1.121 175.077 176.117 0.134 0.000 1.180 241 I CA -0.589 60.780 61.300 0.115 0.000 1.040 241 I CB 1.878 39.986 38.000 0.179 0.000 1.255 241 I HN 0.175 nan 8.210 nan 0.000 0.422 242 D N 4.765 125.226 120.400 0.102 0.000 2.513 242 D HA 0.178 4.817 4.640 -0.001 0.000 0.222 242 D C -0.366 175.989 176.300 0.092 0.000 1.210 242 D CA -0.091 53.965 54.000 0.092 0.000 0.825 242 D CB 0.114 40.948 40.800 0.058 0.000 1.037 242 D HN 0.524 nan 8.370 nan 0.000 0.506 243 N N 0.349 119.109 118.700 0.099 0.000 2.537 243 N HA 0.028 4.767 4.740 -0.001 0.000 0.281 243 N C -0.090 175.445 175.510 0.042 0.000 1.097 243 N CA -0.284 52.809 53.050 0.071 0.000 0.964 243 N CB 1.442 39.948 38.487 0.033 0.000 1.588 243 N HN -0.197 nan 8.380 nan 0.000 0.511 244 E N 1.490 121.717 120.200 0.045 0.000 2.331 244 E HA -0.194 4.155 4.350 -0.001 0.000 0.199 244 E C 0.650 177.178 176.600 -0.120 0.000 1.008 244 E CA 1.048 57.397 56.400 -0.086 0.000 0.843 244 E CB -0.001 29.679 29.700 -0.034 0.000 0.761 244 E HN 0.548 nan 8.360 nan 0.000 0.507 245 N N 0.557 119.219 118.700 -0.062 0.000 2.272 245 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 245 N C 1.212 176.668 175.510 -0.090 0.000 1.014 245 N CA 0.884 53.893 53.050 -0.068 0.000 0.870 245 N CB 0.144 38.606 38.487 -0.041 0.000 0.975 245 N HN -0.017 nan 8.380 nan 0.000 0.433 246 K N 0.297 120.644 120.400 -0.088 0.000 2.426 246 K HA 0.156 4.475 4.320 -0.001 0.000 0.193 246 K C 1.618 178.134 176.600 -0.140 0.000 1.028 246 K CA -0.078 56.154 56.287 -0.091 0.000 1.047 246 K CB -0.034 32.441 32.500 -0.042 0.000 0.821 246 K HN 0.279 nan 8.250 nan 0.000 0.513 247 L N 1.223 122.318 121.223 -0.212 0.000 2.021 247 L HA -0.209 4.130 4.340 -0.001 0.000 0.215 247 L C -0.772 175.954 176.870 -0.241 0.000 1.074 247 L CA 1.917 56.587 54.840 -0.283 0.000 0.760 247 L CB -1.393 40.425 42.059 -0.402 0.000 0.889 247 L HN 0.080 nan 8.230 nan 0.000 0.433 248 P HA -0.203 nan 4.420 nan 0.000 0.218 248 P C 1.712 178.829 177.300 -0.304 0.000 1.146 248 P CA 1.307 64.254 63.100 -0.255 0.000 0.813 248 P CB -0.004 31.570 31.700 -0.209 0.000 0.778 249 L N -0.973 120.095 121.223 -0.257 0.000 2.201 249 L HA -0.140 4.200 4.340 -0.001 0.000 0.212 249 L C 2.381 178.985 176.870 -0.443 0.000 1.105 249 L CA 1.245 55.907 54.840 -0.296 0.000 0.775 249 L CB -0.767 41.187 42.059 -0.175 0.000 0.913 249 L HN 0.048 nan 8.230 nan 0.000 0.440 250 R N 0.293 120.577 120.500 -0.359 0.000 2.237 250 R HA -0.106 4.233 4.340 -0.001 0.000 0.219 250 R C 1.711 177.552 176.300 -0.764 0.000 1.080 250 R CA 1.024 56.841 56.100 -0.472 0.000 0.995 250 R CB -0.425 29.886 30.300 0.019 0.000 0.875 250 R HN 0.276 nan 8.270 nan 0.000 0.462 251 K N 0.090 120.014 120.400 -0.793 0.000 2.329 251 K HA 0.111 4.430 4.320 -0.001 0.000 0.198 251 K C 1.970 178.058 176.600 -0.854 0.000 1.085 251 K CA 0.789 56.393 56.287 -1.139 0.000 0.961 251 K CB 0.378 32.176 32.500 -1.170 0.000 0.971 251 K HN 0.288 nan 8.250 nan 0.000 0.502 252 S N 1.446 116.764 115.700 -0.636 0.000 2.368 252 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 252 S C 2.074 176.359 174.600 -0.526 0.000 1.029 252 S CA 0.747 58.649 58.200 -0.497 0.000 0.988 252 S CB -0.509 62.466 63.200 -0.375 0.000 0.838 252 S HN 0.132 nan 8.310 nan 0.000 0.462 253 I N 3.015 123.203 120.570 -0.636 0.000 2.113 253 I HA -0.085 4.085 4.170 -0.001 0.000 0.238 253 I C -0.387 175.251 176.117 -0.798 0.000 1.070 253 I CA 1.338 62.226 61.300 -0.686 0.000 1.332 253 I CB -1.377 36.158 38.000 -0.776 0.000 1.044 253 I HN 0.288 nan 8.210 nan 0.000 0.402 254 P HA -0.124 nan 4.420 nan 0.000 0.218 254 P C 1.577 178.431 177.300 -0.742 0.000 1.149 254 P CA 1.629 63.998 63.100 -1.218 0.000 0.817 254 P CB -0.246 30.857 31.700 -0.995 0.000 0.785 255 T N 0.372 114.627 114.554 -0.499 0.000 2.746 255 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 255 T C 1.848 176.344 174.700 -0.341 0.000 1.039 255 T CA 1.370 63.265 62.100 -0.341 0.000 1.142 255 T CB -0.370 68.305 68.868 -0.321 0.000 0.866 255 T HN 0.259 nan 8.240 nan 0.000 0.444 256 K N 0.506 120.683 120.400 -0.372 0.000 2.057 256 K HA 0.027 4.347 4.320 -0.001 0.000 0.207 256 K C 2.227 178.649 176.600 -0.297 0.000 1.049 256 K CA 1.127 57.237 56.287 -0.295 0.000 0.931 256 K CB -0.287 32.044 32.500 -0.280 0.000 0.714 256 K HN 0.332 nan 8.250 nan 0.000 0.440 257 I N 0.837 121.151 120.570 -0.426 0.000 2.179 257 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 257 I C 2.440 178.369 176.117 -0.315 0.000 1.088 257 I CA 1.347 62.376 61.300 -0.451 0.000 1.357 257 I CB -0.186 37.342 38.000 -0.788 0.000 1.051 257 I HN 0.209 nan 8.210 nan 0.000 0.409 258 M N 0.108 119.519 119.600 -0.314 0.000 2.175 258 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 258 M C 2.537 178.698 176.300 -0.233 0.000 1.063 258 M CA 1.622 56.779 55.300 -0.238 0.000 1.119 258 M CB -0.436 32.002 32.600 -0.270 0.000 1.377 258 M HN 0.290 nan 8.290 nan 0.000 0.415 259 A N 0.628 123.313 122.820 -0.225 0.000 1.902 259 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 259 A C 2.303 179.810 177.584 -0.129 0.000 1.181 259 A CA 2.139 54.068 52.037 -0.180 0.000 0.623 259 A CB -0.887 18.015 19.000 -0.163 0.000 0.818 259 A HN 0.579 nan 8.150 nan 0.000 0.443 260 S N -0.213 115.420 115.700 -0.112 0.000 2.399 260 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 260 S C 1.368 175.957 174.600 -0.018 0.000 1.022 260 S CA 1.281 59.452 58.200 -0.049 0.000 0.983 260 S CB -0.356 62.831 63.200 -0.020 0.000 0.803 260 S HN 0.536 nan 8.310 nan 0.000 0.480 261 E N 1.162 121.343 120.200 -0.033 0.000 2.511 261 E HA 0.136 4.485 4.350 -0.001 0.000 0.196 261 E C 1.424 177.980 176.600 -0.074 0.000 1.066 261 E CA 0.578 56.975 56.400 -0.005 0.000 0.871 261 E CB -0.458 29.249 29.700 0.012 0.000 0.863 261 E HN 0.775 nan 8.360 nan 0.000 0.520 262 G N 1.415 110.152 108.800 -0.105 0.000 2.148 262 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.254 262 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.254 262 G C 0.996 175.775 174.900 -0.202 0.000 0.981 262 G CA 0.599 45.630 45.100 -0.115 0.000 0.670 262 G HN 0.365 nan 8.290 nan 0.000 0.528 263 I N 0.245 120.619 120.570 -0.326 0.000 2.277 263 I HA 0.188 4.357 4.170 -0.001 0.000 0.243 263 I C 1.638 177.429 176.117 -0.543 0.000 1.094 263 I CA 1.571 62.572 61.300 -0.498 0.000 1.393 263 I CB -0.146 37.445 38.000 -0.682 0.000 1.078 263 I HN 0.510 nan 8.210 nan 0.000 0.417 264 I N -2.326 117.942 120.570 -0.502 0.000 2.934 264 I HA 0.656 4.825 4.170 -0.001 0.000 0.306 264 I C 0.272 176.222 176.117 -0.278 0.000 1.110 264 I CA -1.174 59.726 61.300 -0.668 0.000 1.019 264 I CB 1.394 39.020 38.000 -0.624 0.000 1.227 264 I HN -0.121 nan 8.210 nan 0.000 0.434 265 G N 1.593 110.350 108.800 -0.072 0.000 2.491 265 G HA2 0.418 4.377 3.960 -0.001 0.000 0.238 265 G HA3 0.418 4.377 3.960 -0.001 0.000 0.238 265 G C 0.453 175.327 174.900 -0.043 0.000 1.277 265 G CA 0.136 45.247 45.100 0.019 0.000 0.851 265 G HN 1.092 nan 8.290 nan 0.000 0.573 266 G N 0.000 108.767 108.800 -0.054 0.000 5.446 266 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 266 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 266 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925