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 1h5w_1_A DATA FIRST_RESID 17 DATA SEQUENCE RQKRNRWFIH YLNYLQSLAY QLFEWENLPP TINPSFLEKS IHQFGYVGFY DATA SEQUENCE KDPVISYIAC NGALSGQRDV YNQATVFRAA SPVYQKEFKL YNYRDMKEED DATA SEQUENCE MGVVIYNNDM AFPTTPTLEL FAAELAELKE IISVNQNAQK TPVLIRANDX DATA SEQUENCE XXXSLKQVYN QYEGNAPVIF AHEALDSDSI EVFKTDAPYV VDKLNAQKNA DATA SEQUENCE VWNEMMTFLG IKNXXXXXXX XXXXXXXXSN DEQIESSGTV FLKSREEACE DATA SEQUENCE KINELYGLNV KVKFRYDI 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.326 176.300 0.042 0.000 0.893 17 R CA 0.000 56.114 56.100 0.024 0.000 0.921 17 R CB 0.000 30.308 30.300 0.014 0.000 0.687 18 Q N 1.357 121.186 119.800 0.048 0.000 2.187 18 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 18 Q C 1.724 177.783 176.000 0.098 0.000 0.957 18 Q CA 1.443 57.282 55.803 0.060 0.000 0.857 18 Q CB 0.361 29.125 28.738 0.043 0.000 0.929 18 Q HN 0.265 nan 8.270 nan 0.000 0.453 19 K N 0.946 121.416 120.400 0.116 0.000 1.991 19 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 19 K C 2.125 178.900 176.600 0.293 0.000 1.049 19 K CA 2.048 58.451 56.287 0.195 0.000 0.932 19 K CB -0.152 32.441 32.500 0.154 0.000 0.717 19 K HN 0.258 nan 8.250 nan 0.000 0.441 20 R N 0.267 120.898 120.500 0.219 0.000 2.096 20 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 20 R C 1.854 178.338 176.300 0.306 0.000 1.127 20 R CA 2.010 58.270 56.100 0.266 0.000 0.968 20 R CB -0.920 29.474 30.300 0.156 0.000 0.861 20 R HN 0.321 nan 8.270 nan 0.000 0.440 21 N N 0.325 119.147 118.700 0.204 0.000 2.069 21 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 21 N C 1.940 177.596 175.510 0.244 0.000 1.031 21 N CA 1.359 54.531 53.050 0.203 0.000 0.852 21 N CB -0.151 38.403 38.487 0.112 0.000 1.018 21 N HN 0.147 nan 8.380 nan 0.000 0.423 22 R N 0.530 121.125 120.500 0.158 0.000 2.073 22 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 22 R C 1.480 177.759 176.300 -0.035 0.000 1.134 22 R CA 1.493 57.602 56.100 0.015 0.000 0.952 22 R CB -0.567 29.677 30.300 -0.093 0.000 0.850 22 R HN 0.341 nan 8.270 nan 0.000 0.433 23 W N -0.664 120.703 121.300 0.112 0.000 2.467 23 W HA 0.004 4.664 4.660 -0.000 0.000 0.275 23 W C 1.824 178.477 176.519 0.223 0.000 1.239 23 W CA 0.600 58.004 57.345 0.099 0.000 1.266 23 W CB -0.393 29.162 29.460 0.158 0.000 1.112 23 W HN 0.101 nan 8.180 nan 0.000 0.576 24 F N 0.773 120.929 119.950 0.343 0.000 2.134 24 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 24 F C 1.932 177.848 175.800 0.193 0.000 1.097 24 F CA 1.512 59.685 58.000 0.289 0.000 1.264 24 F CB -0.532 38.581 39.000 0.187 0.000 1.001 24 F HN -0.272 nan 8.300 nan 0.000 0.479 25 I N 0.349 120.938 120.570 0.031 0.000 2.315 25 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 25 I C 2.438 178.458 176.117 -0.161 0.000 1.117 25 I CA 1.795 63.021 61.300 -0.123 0.000 1.404 25 I CB -1.836 36.160 38.000 -0.007 0.000 1.071 25 I HN 0.310 nan 8.210 nan 0.000 0.419 26 H N 0.780 119.717 119.070 -0.221 0.000 2.293 26 H HA -0.215 4.341 4.556 -0.000 0.000 0.300 26 H C 2.273 177.497 175.328 -0.174 0.000 1.082 26 H CA 2.124 57.989 56.048 -0.305 0.000 1.308 26 H CB -0.572 28.848 29.762 -0.570 0.000 1.375 26 H HN 0.295 nan 8.280 nan 0.000 0.495 27 Y N -0.183 120.066 120.300 -0.086 0.000 2.242 27 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 27 Y C 2.869 178.695 175.900 -0.123 0.000 1.137 27 Y CA 0.794 58.881 58.100 -0.021 0.000 1.181 27 Y CB -0.079 38.506 38.460 0.209 0.000 0.989 27 Y HN 0.246 nan 8.280 nan 0.000 0.527 28 L N 0.215 121.337 121.223 -0.168 0.000 1.994 28 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 28 L C 1.857 178.611 176.870 -0.193 0.000 1.071 28 L CA 1.639 56.313 54.840 -0.277 0.000 0.745 28 L CB -0.454 41.263 42.059 -0.571 0.000 0.892 28 L HN 0.346 nan 8.230 nan 0.000 0.431 29 N N -0.764 117.825 118.700 -0.184 0.000 2.166 29 N HA -0.253 4.487 4.740 -0.000 0.000 0.186 29 N C 1.726 177.185 175.510 -0.084 0.000 1.019 29 N CA 1.281 54.252 53.050 -0.133 0.000 0.856 29 N CB -0.492 37.929 38.487 -0.110 0.000 0.993 29 N HN 0.381 nan 8.380 nan 0.000 0.426 30 Y N 1.870 122.016 120.300 -0.256 0.000 2.163 30 Y HA -0.008 4.541 4.550 -0.000 0.000 0.288 30 Y C 2.220 178.047 175.900 -0.123 0.000 1.136 30 Y CA 1.025 59.012 58.100 -0.188 0.000 1.147 30 Y CB -0.694 37.609 38.460 -0.260 0.000 0.987 30 Y HN -0.053 nan 8.280 nan 0.000 0.509 31 L N -0.212 120.936 121.223 -0.125 0.000 2.083 31 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 31 L C 2.516 179.151 176.870 -0.393 0.000 1.083 31 L CA 1.504 56.166 54.840 -0.296 0.000 0.752 31 L CB -0.530 41.401 42.059 -0.213 0.000 0.899 31 L HN 0.263 nan 8.230 nan 0.000 0.433 32 Q N -0.474 119.074 119.800 -0.419 0.000 2.079 32 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 32 Q C 2.475 177.873 176.000 -1.003 0.000 0.974 32 Q CA 1.889 57.207 55.803 -0.809 0.000 0.840 32 Q CB -0.100 28.225 28.738 -0.687 0.000 0.898 32 Q HN 0.601 nan 8.270 nan 0.000 0.430 33 S N 0.477 115.901 115.700 -0.461 0.000 2.399 33 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 33 S C 1.925 176.415 174.600 -0.184 0.000 1.022 33 S CA 0.790 58.867 58.200 -0.205 0.000 0.983 33 S CB -0.392 62.803 63.200 -0.008 0.000 0.803 33 S HN 0.274 nan 8.310 nan 0.000 0.480 34 L N 1.025 122.094 121.223 -0.257 0.000 2.072 34 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 34 L C 3.216 179.901 176.870 -0.309 0.000 1.079 34 L CA 1.039 55.729 54.840 -0.250 0.000 0.752 34 L CB -0.839 41.016 42.059 -0.340 0.000 0.906 34 L HN 0.466 nan 8.230 nan 0.000 0.436 35 A N -0.435 122.114 122.820 -0.451 0.000 1.873 35 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 35 A C 2.052 179.331 177.584 -0.508 0.000 1.186 35 A CA 1.359 53.062 52.037 -0.557 0.000 0.616 35 A CB -0.834 17.759 19.000 -0.679 0.000 0.823 35 A HN 0.342 nan 8.150 nan 0.000 0.442 36 Y N 0.771 120.830 120.300 -0.401 0.000 2.256 36 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 36 Y C 2.477 178.372 175.900 -0.009 0.000 1.155 36 Y CA 1.358 59.355 58.100 -0.172 0.000 1.203 36 Y CB -0.854 37.562 38.460 -0.074 0.000 0.980 36 Y HN 0.695 nan 8.280 nan 0.000 0.530 37 Q N -0.544 119.312 119.800 0.093 0.000 2.360 37 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 37 Q C 1.485 177.488 176.000 0.005 0.000 0.915 37 Q CA 0.522 56.375 55.803 0.082 0.000 0.943 37 Q CB -0.727 28.048 28.738 0.063 0.000 1.064 37 Q HN 0.411 nan 8.270 nan 0.000 0.511 38 L N -0.340 120.814 121.223 -0.116 0.000 2.013 38 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 38 L C 0.216 176.786 176.870 -0.501 0.000 1.073 38 L CA 1.133 55.754 54.840 -0.365 0.000 0.753 38 L CB -0.112 41.536 42.059 -0.685 0.000 0.890 38 L HN 0.248 nan 8.230 nan 0.000 0.432 39 F N -1.068 118.918 119.950 0.061 0.000 2.425 39 F HA 0.359 4.886 4.527 -0.000 0.000 0.331 39 F C 0.321 176.142 175.800 0.036 0.000 1.085 39 F CA -0.644 57.320 58.000 -0.060 0.000 1.028 39 F CB 1.244 40.157 39.000 -0.146 0.000 1.177 39 F HN -0.164 nan 8.300 nan 0.000 0.487 40 E N 2.230 122.503 120.200 0.121 0.000 2.199 40 E HA 0.311 4.661 4.350 -0.000 0.000 0.265 40 E C -1.885 174.723 176.600 0.013 0.000 0.882 40 E CA -0.691 55.790 56.400 0.134 0.000 0.759 40 E CB 1.104 30.863 29.700 0.097 0.000 1.148 40 E HN 0.536 nan 8.360 nan 0.000 0.412 41 W N 2.377 123.719 121.300 0.071 0.000 2.512 41 W HA 0.406 5.066 4.660 -0.000 0.000 0.335 41 W C -0.020 176.514 176.519 0.026 0.000 1.088 41 W CA -0.371 56.996 57.345 0.036 0.000 1.236 41 W CB 1.331 30.811 29.460 0.033 0.000 1.307 41 W HN 0.433 nan 8.180 nan 0.000 0.567 42 E N 1.421 121.752 120.200 0.218 0.000 2.343 42 E HA 0.250 4.600 4.350 -0.000 0.000 0.270 42 E C -0.485 176.183 176.600 0.114 0.000 0.895 42 E CA -0.850 55.628 56.400 0.129 0.000 0.767 42 E CB 1.527 31.264 29.700 0.062 0.000 1.248 42 E HN 0.401 nan 8.360 nan 0.000 0.440 43 N N 0.874 119.620 118.700 0.076 0.000 2.754 43 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 43 N C -0.967 174.565 175.510 0.036 0.000 1.093 43 N CA 0.736 53.812 53.050 0.044 0.000 0.699 43 N CB -1.386 37.118 38.487 0.028 0.000 1.016 43 N HN 0.465 nan 8.380 nan 0.000 0.552 44 L N 0.534 121.792 121.223 0.059 0.000 2.375 44 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 44 L C -1.401 175.458 176.870 -0.018 0.000 1.107 44 L CA -1.500 53.361 54.840 0.036 0.000 0.806 44 L CB 0.388 42.487 42.059 0.066 0.000 1.146 44 L HN -0.186 nan 8.230 nan 0.000 0.447 45 P HA 0.001 nan 4.420 nan 0.000 0.265 45 P C -1.920 175.355 177.300 -0.041 0.000 1.187 45 P CA -0.818 62.224 63.100 -0.096 0.000 0.766 45 P CB 0.084 31.657 31.700 -0.213 0.000 0.820 46 P HA -0.148 nan 4.420 nan 0.000 0.226 46 P C 0.711 177.985 177.300 -0.043 0.000 1.146 46 P CA 1.407 64.493 63.100 -0.023 0.000 0.773 46 P CB -0.312 31.379 31.700 -0.015 0.000 0.772 47 T N -4.149 110.371 114.554 -0.057 0.000 3.107 47 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 47 T C 0.881 175.498 174.700 -0.140 0.000 1.096 47 T CA -0.205 61.836 62.100 -0.099 0.000 1.012 47 T CB -0.163 68.638 68.868 -0.112 0.000 0.977 47 T HN -0.120 nan 8.240 nan 0.000 0.527 48 I N 3.354 123.854 120.570 -0.116 0.000 2.315 48 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 48 I C -0.060 176.015 176.117 -0.071 0.000 1.006 48 I CA -1.008 60.216 61.300 -0.126 0.000 1.265 48 I CB 0.850 38.794 38.000 -0.094 0.000 1.387 48 I HN 0.210 nan 8.210 nan 0.000 0.475 49 N N 9.993 128.653 118.700 -0.066 0.000 2.415 49 N HA 0.177 4.917 4.740 -0.000 0.000 0.246 49 N C -1.579 173.962 175.510 0.051 0.000 1.078 49 N CA -1.626 51.422 53.050 -0.002 0.000 0.942 49 N CB 1.681 40.163 38.487 -0.009 0.000 1.140 49 N HN 0.313 nan 8.380 nan 0.000 0.501 50 P HA -0.144 nan 4.420 nan 0.000 0.216 50 P C 1.341 178.685 177.300 0.075 0.000 1.150 50 P CA 0.909 64.027 63.100 0.030 0.000 0.837 50 P CB 0.406 32.163 31.700 0.094 0.000 0.786 51 S N -0.944 114.815 115.700 0.098 0.000 2.348 51 S HA -0.178 4.292 4.470 -0.000 0.000 0.221 51 S C 1.860 176.496 174.600 0.059 0.000 1.033 51 S CA 0.920 59.173 58.200 0.089 0.000 1.010 51 S CB -1.175 62.078 63.200 0.088 0.000 0.891 51 S HN 0.040 nan 8.310 nan 0.000 0.442 52 F N 1.702 121.625 119.950 -0.044 0.000 2.134 52 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 52 F C 1.904 177.672 175.800 -0.053 0.000 1.097 52 F CA 1.554 59.523 58.000 -0.053 0.000 1.264 52 F CB -0.558 38.414 39.000 -0.047 0.000 1.001 52 F HN 0.305 nan 8.300 nan 0.000 0.479 53 L N 0.716 121.996 121.223 0.094 0.000 1.971 53 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 53 L C 2.369 179.181 176.870 -0.097 0.000 1.072 53 L CA 2.057 56.870 54.840 -0.046 0.000 0.758 53 L CB -0.957 40.985 42.059 -0.194 0.000 0.889 53 L HN 0.082 nan 8.230 nan 0.000 0.433 54 E N -0.158 120.036 120.200 -0.009 0.000 2.106 54 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 54 E C 2.223 178.856 176.600 0.055 0.000 0.984 54 E CA 1.010 57.490 56.400 0.133 0.000 0.806 54 E CB -0.129 29.764 29.700 0.322 0.000 0.750 54 E HN 0.551 nan 8.360 nan 0.000 0.458 55 K N 0.438 120.719 120.400 -0.198 0.000 2.032 55 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 55 K C 2.363 178.735 176.600 -0.379 0.000 1.048 55 K CA 1.490 57.457 56.287 -0.533 0.000 0.927 55 K CB -0.131 31.971 32.500 -0.664 0.000 0.712 55 K HN -0.053 nan 8.250 nan 0.000 0.441 56 S N 1.306 116.783 115.700 -0.371 0.000 2.359 56 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 56 S C 2.011 176.591 174.600 -0.032 0.000 1.035 56 S CA 1.215 59.301 58.200 -0.191 0.000 1.018 56 S CB -0.275 62.789 63.200 -0.228 0.000 0.876 56 S HN 0.211 nan 8.310 nan 0.000 0.448 57 I N 0.844 121.396 120.570 -0.031 0.000 2.226 57 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 57 I C 2.474 178.606 176.117 0.025 0.000 1.100 57 I CA 1.266 62.574 61.300 0.014 0.000 1.374 57 I CB -0.452 37.549 38.000 0.001 0.000 1.057 57 I HN 0.353 nan 8.210 nan 0.000 0.413 58 H N 0.543 119.673 119.070 0.100 0.000 2.363 58 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 58 H C 2.244 177.612 175.328 0.066 0.000 1.074 58 H CA 1.383 57.533 56.048 0.170 0.000 1.354 58 H CB -0.084 29.838 29.762 0.268 0.000 1.397 58 H HN 0.462 nan 8.280 nan 0.000 0.516 59 Q N -0.489 119.289 119.800 -0.037 0.000 2.123 59 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 59 Q C 1.393 177.098 176.000 -0.491 0.000 0.966 59 Q CA 1.193 56.780 55.803 -0.360 0.000 0.845 59 Q CB 0.183 28.455 28.738 -0.777 0.000 0.907 59 Q HN 0.387 nan 8.270 nan 0.000 0.439 60 F N -2.462 117.469 119.950 -0.032 0.000 2.717 60 F HA 0.322 4.849 4.527 -0.000 0.000 0.297 60 F C 1.428 177.189 175.800 -0.064 0.000 1.113 60 F CA 0.265 58.189 58.000 -0.127 0.000 1.319 60 F CB 1.164 39.942 39.000 -0.370 0.000 1.097 60 F HN 0.124 nan 8.300 nan 0.000 0.595 61 G N 0.243 109.158 108.800 0.192 0.000 2.195 61 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.224 61 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.224 61 G C -0.177 175.007 174.900 0.473 0.000 0.990 61 G CA 0.071 45.394 45.100 0.371 0.000 0.639 61 G HN 0.539 nan 8.290 nan 0.000 0.514 62 Y N -3.548 116.902 120.300 0.249 0.000 2.810 62 Y HA 0.730 5.280 4.550 -0.000 0.000 0.355 62 Y C -1.204 174.787 175.900 0.152 0.000 1.211 62 Y CA -0.911 57.261 58.100 0.119 0.000 1.112 62 Y CB 0.743 39.185 38.460 -0.029 0.000 1.383 62 Y HN 0.991 nan 8.280 nan 0.000 0.458 63 V N 0.573 120.610 119.914 0.205 0.000 3.087 63 V HA 0.896 5.016 4.120 -0.000 0.000 0.306 63 V C -0.335 175.824 176.094 0.108 0.000 1.187 63 V CA -0.144 62.253 62.300 0.162 0.000 0.999 63 V CB 2.144 34.009 31.823 0.071 0.000 1.049 63 V HN 1.508 nan 8.190 nan 0.000 0.431 64 G N 2.606 111.359 108.800 -0.078 0.000 2.377 64 G HA2 0.589 4.548 3.960 -0.000 0.000 0.299 64 G HA3 0.589 4.548 3.960 -0.000 0.000 0.299 64 G C -1.466 173.400 174.900 -0.057 0.000 1.150 64 G CA -0.260 44.576 45.100 -0.440 0.000 0.847 64 G HN 0.691 nan 8.290 nan 0.000 0.501 65 F N 2.926 122.820 119.950 -0.094 0.000 2.434 65 F HA 0.578 5.105 4.527 -0.000 0.000 0.355 65 F C -1.347 174.461 175.800 0.013 0.000 1.115 65 F CA -1.105 56.875 58.000 -0.033 0.000 1.010 65 F CB 1.454 40.451 39.000 -0.005 0.000 1.234 65 F HN 0.471 nan 8.300 nan 0.000 0.439 66 Y N 5.810 125.823 120.300 -0.479 0.000 2.457 66 Y HA 0.356 4.906 4.550 -0.000 0.000 0.343 66 Y C -1.172 174.418 175.900 -0.517 0.000 0.994 66 Y CA -1.474 56.298 58.100 -0.546 0.000 1.031 66 Y CB 1.410 39.200 38.460 -1.117 0.000 1.246 66 Y HN 0.518 nan 8.280 nan 0.000 0.449 67 K N 5.678 125.423 120.400 -1.092 0.000 2.219 67 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 67 K C -0.770 174.953 176.600 -1.462 0.000 1.104 67 K CA -0.288 55.196 56.287 -1.338 0.000 0.925 67 K CB 0.084 31.679 32.500 -1.508 0.000 1.261 67 K HN 0.755 nan 8.250 nan 0.000 0.445 68 D N 5.183 124.923 120.400 -1.100 0.000 2.348 68 D HA 0.066 4.706 4.640 -0.000 0.000 0.253 68 D C -1.720 174.333 176.300 -0.413 0.000 1.161 68 D CA -2.075 51.533 54.000 -0.653 0.000 0.876 68 D CB 1.712 42.423 40.800 -0.148 0.000 1.160 68 D HN 0.294 nan 8.370 nan 0.000 0.459 69 P HA -0.182 nan 4.420 nan 0.000 0.217 69 P C 1.262 178.479 177.300 -0.138 0.000 1.148 69 P CA 0.796 63.791 63.100 -0.175 0.000 0.834 69 P CB 0.448 32.104 31.700 -0.072 0.000 0.783 70 V N -0.389 119.469 119.914 -0.095 0.000 2.391 70 V HA -0.053 4.067 4.120 -0.000 0.000 0.237 70 V C 2.145 178.183 176.094 -0.095 0.000 1.046 70 V CA 1.296 63.554 62.300 -0.070 0.000 1.053 70 V CB -1.011 30.800 31.823 -0.020 0.000 0.704 70 V HN 0.028 nan 8.190 nan 0.000 0.475 71 I N -1.725 118.791 120.570 -0.091 0.000 3.684 71 I HA 0.340 4.510 4.170 -0.000 0.000 0.304 71 I C 0.980 176.976 176.117 -0.201 0.000 1.278 71 I CA 0.569 61.798 61.300 -0.118 0.000 1.272 71 I CB 0.002 37.953 38.000 -0.082 0.000 1.029 71 I HN 0.348 nan 8.210 nan 0.000 0.458 72 S N 0.189 115.715 115.700 -0.290 0.000 3.795 72 S HA -0.247 4.223 4.470 -0.000 0.000 0.639 72 S C -0.077 174.211 174.600 -0.519 0.000 2.014 72 S CA -0.100 57.834 58.200 -0.443 0.000 2.183 72 S CB -1.232 61.784 63.200 -0.306 0.000 0.328 72 S HN 0.532 nan 8.310 nan 0.000 1.794 73 Y N 0.984 121.009 120.300 -0.459 0.000 2.944 73 Y HA 0.296 4.845 4.550 -0.000 0.000 0.340 73 Y C 0.847 176.404 175.900 -0.572 0.000 1.275 73 Y CA 1.330 59.068 58.100 -0.603 0.000 1.590 73 Y CB 0.080 38.213 38.460 -0.544 0.000 1.218 73 Y HN 0.595 nan 8.280 nan 0.000 0.576 74 I N 2.305 122.564 120.570 -0.518 0.000 2.692 74 I HA 0.662 4.832 4.170 -0.000 0.000 0.293 74 I C -1.281 174.545 176.117 -0.485 0.000 1.200 74 I CA -0.904 60.104 61.300 -0.487 0.000 1.036 74 I CB 1.502 39.181 38.000 -0.535 0.000 1.258 74 I HN 0.612 nan 8.210 nan 0.000 0.421 75 A N 6.644 129.252 122.820 -0.353 0.000 2.260 75 A HA 0.695 5.015 4.320 -0.000 0.000 0.308 75 A C -0.510 177.073 177.584 -0.001 0.000 1.254 75 A CA -0.358 51.595 52.037 -0.139 0.000 0.874 75 A CB 0.065 19.083 19.000 0.030 0.000 1.153 75 A HN 0.853 nan 8.150 nan 0.000 0.527 76 C N 1.831 121.175 119.300 0.073 0.000 2.712 76 C HA 0.736 5.196 4.460 -0.000 0.000 0.308 76 C C -0.471 174.724 174.990 0.342 0.000 1.201 76 C CA -1.350 57.796 59.018 0.214 0.000 1.554 76 C CB 1.248 29.131 27.740 0.238 0.000 2.117 76 C HN 0.772 nan 8.230 nan 0.000 0.480 77 N N 0.589 119.487 118.700 0.330 0.000 2.487 77 N HA 0.782 5.522 4.740 -0.000 0.000 0.292 77 N C 0.207 175.839 175.510 0.204 0.000 1.108 77 N CA 0.448 53.596 53.050 0.163 0.000 0.956 77 N CB 2.069 40.413 38.487 -0.239 0.000 1.176 77 N HN 1.277 nan 8.380 nan 0.000 0.484 78 G N -0.930 107.877 108.800 0.010 0.000 2.348 78 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 78 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 78 G C -1.945 172.679 174.900 -0.460 0.000 1.258 78 G CA -0.427 44.504 45.100 -0.281 0.000 0.868 78 G HN 0.626 nan 8.290 nan 0.000 0.488 79 A N -0.467 122.027 122.820 -0.543 0.000 2.312 79 A HA 0.783 5.103 4.320 -0.000 0.000 0.326 79 A C -0.228 177.029 177.584 -0.545 0.000 1.172 79 A CA -0.491 51.322 52.037 -0.375 0.000 0.821 79 A CB 0.750 19.615 19.000 -0.224 0.000 1.166 79 A HN 0.727 nan 8.150 nan 0.000 0.493 80 L N 2.308 123.318 121.223 -0.355 0.000 2.281 80 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 80 L C 0.711 177.463 176.870 -0.198 0.000 1.074 80 L CA 0.051 54.702 54.840 -0.315 0.000 0.817 80 L CB 1.093 42.978 42.059 -0.289 0.000 1.168 80 L HN 0.825 nan 8.230 nan 0.000 0.434 81 S N 1.680 117.275 115.700 -0.175 0.000 3.144 81 S HA 0.936 5.406 4.470 -0.000 0.000 0.325 81 S C -0.241 174.312 174.600 -0.079 0.000 1.161 81 S CA 0.202 58.332 58.200 -0.117 0.000 0.920 81 S CB 1.414 64.537 63.200 -0.128 0.000 1.340 81 S HN 1.053 nan 8.310 nan 0.000 0.681 82 G N 0.751 109.514 108.800 -0.061 0.000 2.660 82 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.247 82 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.247 82 G C -1.404 173.482 174.900 -0.023 0.000 1.328 82 G CA -0.398 44.680 45.100 -0.037 0.000 0.884 82 G HN 0.835 nan 8.290 nan 0.000 0.531 83 Q N 0.889 120.683 119.800 -0.010 0.000 2.337 83 Q HA 0.395 4.735 4.340 -0.000 0.000 0.255 83 Q C 0.718 176.718 176.000 -0.000 0.000 0.997 83 Q CA -0.728 55.071 55.803 -0.006 0.000 0.925 83 Q CB 0.844 29.582 28.738 -0.001 0.000 1.212 83 Q HN 0.433 nan 8.270 nan 0.000 0.436 84 R N 2.433 122.930 120.500 -0.004 0.000 2.697 84 R HA -0.043 4.297 4.340 -0.000 0.000 0.265 84 R C 0.182 176.486 176.300 0.007 0.000 1.009 84 R CA 0.329 56.430 56.100 0.001 0.000 1.099 84 R CB 0.004 30.302 30.300 -0.002 0.000 0.965 84 R HN 0.744 nan 8.270 nan 0.000 0.428 85 D N 0.081 120.494 120.400 0.021 0.000 2.478 85 D HA -0.002 4.638 4.640 -0.000 0.000 0.274 85 D C 1.341 177.615 176.300 -0.042 0.000 1.234 85 D CA -0.507 53.506 54.000 0.023 0.000 1.069 85 D CB -0.024 40.841 40.800 0.109 0.000 1.113 85 D HN 0.195 nan 8.370 nan 0.000 0.571 86 V N -2.871 116.948 119.914 -0.159 0.000 2.867 86 V HA -0.127 3.993 4.120 -0.000 0.000 0.260 86 V C 1.124 177.037 176.094 -0.301 0.000 1.099 86 V CA 1.023 63.143 62.300 -0.301 0.000 1.122 86 V CB -1.648 29.868 31.823 -0.511 0.000 0.708 86 V HN 0.537 nan 8.190 nan 0.000 0.490 87 Y N 0.568 120.900 120.300 0.052 0.000 2.607 87 Y HA 0.365 4.915 4.550 -0.000 0.000 0.266 87 Y C 1.339 177.230 175.900 -0.015 0.000 1.178 87 Y CA 0.050 58.161 58.100 0.020 0.000 1.226 87 Y CB -0.316 38.168 38.460 0.039 0.000 1.144 87 Y HN 0.395 nan 8.280 nan 0.000 0.528 88 N N 1.308 120.061 118.700 0.088 0.000 2.741 88 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 88 N C -0.647 174.874 175.510 0.018 0.000 1.115 88 N CA 0.041 53.112 53.050 0.035 0.000 0.724 88 N CB -0.431 38.068 38.487 0.021 0.000 1.090 88 N HN 0.532 nan 8.380 nan 0.000 0.558 89 Q N 0.321 120.145 119.800 0.039 0.000 2.260 89 Q HA 0.607 4.947 4.340 -0.000 0.000 0.242 89 Q C 0.151 176.159 176.000 0.012 0.000 0.932 89 Q CA -0.076 55.735 55.803 0.013 0.000 0.891 89 Q CB 1.309 30.055 28.738 0.013 0.000 1.222 89 Q HN 0.347 nan 8.270 nan 0.000 0.453 90 A N 0.779 123.612 122.820 0.022 0.000 2.371 90 A HA 0.269 4.589 4.320 -0.000 0.000 0.257 90 A C 0.750 178.344 177.584 0.016 0.000 1.089 90 A CA -0.007 52.035 52.037 0.008 0.000 0.794 90 A CB 0.215 19.212 19.000 -0.005 0.000 1.029 90 A HN 0.879 nan 8.150 nan 0.000 0.488 91 T N -1.566 112.992 114.554 0.006 0.000 3.003 91 T HA 0.409 4.759 4.350 -0.000 0.000 0.261 91 T C 0.041 174.754 174.700 0.021 0.000 1.003 91 T CA 0.252 62.366 62.100 0.022 0.000 0.917 91 T CB -0.178 68.706 68.868 0.027 0.000 1.084 91 T HN 0.464 nan 8.240 nan 0.000 0.522 92 V N 1.415 121.317 119.914 -0.021 0.000 2.760 92 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 92 V C -1.654 174.349 176.094 -0.152 0.000 1.077 92 V CA -1.284 60.972 62.300 -0.074 0.000 0.910 92 V CB 2.344 34.120 31.823 -0.079 0.000 1.008 92 V HN 0.435 nan 8.190 nan 0.000 0.424 93 F N 4.186 123.826 119.950 -0.517 0.000 2.444 93 F HA 0.655 5.181 4.527 -0.000 0.000 0.342 93 F C 0.265 175.690 175.800 -0.626 0.000 1.121 93 F CA -0.527 57.083 58.000 -0.650 0.000 0.997 93 F CB 1.354 39.686 39.000 -1.112 0.000 1.130 93 F HN 0.445 nan 8.300 nan 0.000 0.454 94 R N 5.185 125.331 120.500 -0.589 0.000 2.332 94 R HA 0.597 4.937 4.340 -0.000 0.000 0.306 94 R C -0.880 175.278 176.300 -0.237 0.000 1.117 94 R CA -0.605 55.303 56.100 -0.321 0.000 1.108 94 R CB 0.520 30.667 30.300 -0.255 0.000 1.126 94 R HN 0.755 nan 8.270 nan 0.000 0.548 95 A N 3.178 126.038 122.820 0.067 0.000 2.513 95 A HA 0.313 4.633 4.320 -0.000 0.000 0.274 95 A C 0.140 177.774 177.584 0.083 0.000 1.115 95 A CA 0.275 52.475 52.037 0.271 0.000 0.792 95 A CB -0.106 19.206 19.000 0.519 0.000 1.053 95 A HN 0.748 nan 8.150 nan 0.000 0.515 96 A N 3.272 126.112 122.820 0.033 0.000 2.256 96 A HA 0.684 5.004 4.320 -0.000 0.000 0.317 96 A C 0.181 177.790 177.584 0.042 0.000 1.318 96 A CA 0.068 52.102 52.037 -0.004 0.000 0.894 96 A CB 0.481 19.445 19.000 -0.059 0.000 1.165 96 A HN 1.524 nan 8.150 nan 0.000 0.525 97 S N 3.046 118.783 115.700 0.062 0.000 2.535 97 S HA 0.642 5.111 4.470 -0.000 0.000 0.272 97 S C -2.475 172.165 174.600 0.068 0.000 1.149 97 S CA -0.717 57.538 58.200 0.091 0.000 0.888 97 S CB 1.684 64.987 63.200 0.172 0.000 1.110 97 S HN 0.413 nan 8.310 nan 0.000 0.463 98 P HA 0.082 nan 4.420 nan 0.000 0.234 98 P C 0.763 178.092 177.300 0.050 0.000 1.167 98 P CA 0.561 63.688 63.100 0.044 0.000 0.763 98 P CB 0.141 31.867 31.700 0.043 0.000 0.835 99 V N -2.805 117.155 119.914 0.077 0.000 3.572 99 V HA 0.191 4.311 4.120 -0.000 0.000 0.260 99 V C 0.187 176.375 176.094 0.156 0.000 1.324 99 V CA 0.195 62.546 62.300 0.085 0.000 1.068 99 V CB -0.123 31.738 31.823 0.063 0.000 0.837 99 V HN -0.017 nan 8.190 nan 0.000 0.450 100 Y N 2.474 122.781 120.300 0.012 0.000 2.433 100 Y HA 0.676 5.226 4.550 -0.000 0.000 0.337 100 Y C -1.303 174.622 175.900 0.043 0.000 1.026 100 Y CA -1.226 56.889 58.100 0.025 0.000 1.037 100 Y CB 1.827 40.303 38.460 0.025 0.000 1.245 100 Y HN 0.297 nan 8.280 nan 0.000 0.443 101 Q N 4.038 123.525 119.800 -0.522 0.000 2.271 101 Q HA 0.675 5.015 4.340 -0.000 0.000 0.268 101 Q C -1.771 173.923 176.000 -0.510 0.000 1.021 101 Q CA -0.974 54.611 55.803 -0.363 0.000 0.802 101 Q CB 2.570 31.205 28.738 -0.171 0.000 1.282 101 Q HN 0.496 nan 8.270 nan 0.000 0.431 102 K N 0.577 120.785 120.400 -0.321 0.000 2.622 102 K HA 0.433 4.753 4.320 -0.000 0.000 0.273 102 K C -1.645 174.933 176.600 -0.036 0.000 0.957 102 K CA -0.216 55.960 56.287 -0.184 0.000 0.861 102 K CB 1.735 34.102 32.500 -0.221 0.000 1.405 102 K HN 0.668 nan 8.250 nan 0.000 0.406 103 E N 2.888 123.065 120.200 -0.037 0.000 2.199 103 E HA 0.627 4.976 4.350 -0.000 0.000 0.269 103 E C -1.089 175.501 176.600 -0.018 0.000 0.899 103 E CA -0.954 55.392 56.400 -0.090 0.000 0.772 103 E CB 1.343 30.993 29.700 -0.084 0.000 1.155 103 E HN 0.445 nan 8.360 nan 0.000 0.408 104 F N -0.990 118.901 119.950 -0.098 0.000 2.654 104 F HA 0.522 5.049 4.527 -0.000 0.000 0.308 104 F C -0.709 175.098 175.800 0.011 0.000 1.108 104 F CA -1.414 56.513 58.000 -0.123 0.000 0.957 104 F CB 0.801 39.528 39.000 -0.456 0.000 1.309 104 F HN 0.048 nan 8.300 nan 0.000 0.446 105 K N 2.478 123.040 120.400 0.271 0.000 2.295 105 K HA 0.502 4.822 4.320 -0.000 0.000 0.270 105 K C -0.896 175.897 176.600 0.322 0.000 1.011 105 K CA -0.426 55.987 56.287 0.209 0.000 0.953 105 K CB 0.938 33.544 32.500 0.176 0.000 0.956 105 K HN 0.610 nan 8.250 nan 0.000 0.477 106 L N 3.005 124.361 121.223 0.222 0.000 2.295 106 L HA 0.246 4.586 4.340 -0.000 0.000 0.285 106 L C -0.445 176.547 176.870 0.204 0.000 1.035 106 L CA -0.996 53.991 54.840 0.245 0.000 0.806 106 L CB 0.447 42.603 42.059 0.161 0.000 1.214 106 L HN 0.529 nan 8.230 nan 0.000 0.426 107 Y N 3.849 124.196 120.300 0.078 0.000 2.486 107 Y HA 0.185 4.735 4.550 -0.000 0.000 0.348 107 Y C 0.581 176.446 175.900 -0.059 0.000 1.000 107 Y CA -0.129 57.975 58.100 0.007 0.000 1.253 107 Y CB 0.361 38.809 38.460 -0.021 0.000 1.140 107 Y HN 0.564 nan 8.280 nan 0.000 0.526 108 N N 4.072 122.446 118.700 -0.543 0.000 2.297 108 N HA 0.008 4.747 4.740 -0.000 0.000 0.208 108 N C -1.449 173.467 175.510 -0.990 0.000 1.176 108 N CA 0.385 52.971 53.050 -0.773 0.000 0.882 108 N CB 0.631 38.630 38.487 -0.813 0.000 1.134 108 N HN 0.423 nan 8.380 nan 0.000 0.489 109 Y N 1.040 121.078 120.300 -0.437 0.000 2.376 109 Y HA 0.406 4.956 4.550 -0.000 0.000 0.340 109 Y C 1.422 177.233 175.900 -0.147 0.000 0.965 109 Y CA -1.195 56.759 58.100 -0.243 0.000 1.078 109 Y CB 1.641 40.069 38.460 -0.054 0.000 1.193 109 Y HN -0.240 nan 8.280 nan 0.000 0.452 110 R N 1.147 121.715 120.500 0.112 0.000 2.162 110 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 110 R C 0.619 177.091 176.300 0.288 0.000 1.129 110 R CA 2.729 58.981 56.100 0.253 0.000 0.940 110 R CB -0.020 30.373 30.300 0.156 0.000 0.875 110 R HN 0.834 nan 8.270 nan 0.000 0.437 111 D N -0.295 120.223 120.400 0.197 0.000 2.194 111 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 111 D C 0.876 177.280 176.300 0.173 0.000 0.964 111 D CA 0.638 54.728 54.000 0.150 0.000 0.846 111 D CB 0.025 40.877 40.800 0.086 0.000 0.962 111 D HN 0.234 nan 8.370 nan 0.000 0.490 112 M N 1.711 121.447 119.600 0.226 0.000 3.700 112 M HA 0.067 4.547 4.480 -0.000 0.000 0.190 112 M C 0.368 176.835 176.300 0.278 0.000 1.422 112 M CA 0.221 55.657 55.300 0.226 0.000 1.646 112 M CB -1.163 31.602 32.600 0.276 0.000 1.154 112 M HN -0.172 nan 8.290 nan 0.000 0.506 113 K N 1.384 121.921 120.400 0.228 0.000 2.118 113 K HA 0.391 4.711 4.320 -0.000 0.000 0.267 113 K C -0.485 176.171 176.600 0.093 0.000 0.991 113 K CA -0.088 56.295 56.287 0.159 0.000 0.916 113 K CB 1.313 33.834 32.500 0.035 0.000 1.041 113 K HN 0.374 nan 8.250 nan 0.000 0.455 114 E N 1.792 122.032 120.200 0.067 0.000 2.412 114 E HA 0.123 4.473 4.350 -0.000 0.000 0.279 114 E C -1.328 175.304 176.600 0.053 0.000 0.984 114 E CA -0.867 55.572 56.400 0.066 0.000 0.788 114 E CB 1.870 31.628 29.700 0.096 0.000 1.277 114 E HN 0.555 nan 8.360 nan 0.000 0.455 115 E N 0.829 121.063 120.200 0.056 0.000 2.390 115 E HA 0.044 4.393 4.350 -0.000 0.000 0.261 115 E C -0.441 176.224 176.600 0.107 0.000 1.076 115 E CA 0.224 56.662 56.400 0.063 0.000 0.905 115 E CB 0.335 30.064 29.700 0.048 0.000 0.984 115 E HN 0.611 nan 8.360 nan 0.000 0.427 116 D N 0.188 120.667 120.400 0.131 0.000 3.076 116 D HA -0.186 4.454 4.640 -0.000 0.000 0.218 116 D C -0.593 175.916 176.300 0.349 0.000 1.156 116 D CA 1.234 55.366 54.000 0.220 0.000 0.921 116 D CB -0.960 39.957 40.800 0.194 0.000 1.113 116 D HN 0.472 nan 8.370 nan 0.000 0.418 117 M N -1.790 117.980 119.600 0.284 0.000 2.613 117 M HA 0.737 5.217 4.480 -0.000 0.000 0.301 117 M C 0.914 177.435 176.300 0.369 0.000 1.205 117 M CA -0.129 55.374 55.300 0.338 0.000 0.950 117 M CB 1.983 34.739 32.600 0.260 0.000 1.585 117 M HN -0.049 nan 8.290 nan 0.000 0.490 118 G N 0.185 109.239 108.800 0.423 0.000 3.211 118 G HA2 0.734 4.694 3.960 -0.000 0.000 0.262 118 G HA3 0.734 4.694 3.960 -0.000 0.000 0.262 118 G C -1.598 173.532 174.900 0.383 0.000 1.352 118 G CA -0.837 44.461 45.100 0.330 0.000 1.004 118 G HN 0.652 nan 8.290 nan 0.000 0.559 119 V N -0.604 119.531 119.914 0.369 0.000 2.841 119 V HA 0.535 4.655 4.120 -0.000 0.000 0.310 119 V C -0.584 175.622 176.094 0.188 0.000 1.090 119 V CA -0.673 61.789 62.300 0.270 0.000 0.930 119 V CB 1.960 33.910 31.823 0.212 0.000 1.014 119 V HN 0.528 nan 8.190 nan 0.000 0.425 120 V N 4.967 124.926 119.914 0.075 0.000 2.394 120 V HA 0.495 4.615 4.120 -0.000 0.000 0.282 120 V C -0.172 175.824 176.094 -0.164 0.000 1.031 120 V CA -0.377 61.872 62.300 -0.085 0.000 0.881 120 V CB 1.631 33.310 31.823 -0.240 0.000 0.982 120 V HN 0.650 nan 8.190 nan 0.000 0.451 121 I N 5.456 125.966 120.570 -0.100 0.000 2.312 121 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 121 I C -0.725 175.367 176.117 -0.042 0.000 1.008 121 I CA -0.379 60.909 61.300 -0.020 0.000 1.226 121 I CB 0.683 38.713 38.000 0.050 0.000 1.371 121 I HN 0.501 nan 8.210 nan 0.000 0.468 122 Y N 4.608 124.990 120.300 0.136 0.000 2.320 122 Y HA 0.149 4.699 4.550 -0.000 0.000 0.324 122 Y C 1.458 177.408 175.900 0.083 0.000 1.190 122 Y CA -0.116 58.069 58.100 0.141 0.000 1.215 122 Y CB 0.854 39.349 38.460 0.057 0.000 1.221 122 Y HN 0.539 nan 8.280 nan 0.000 0.486 123 N N 1.451 120.325 118.700 0.290 0.000 2.309 123 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 123 N C -0.506 175.065 175.510 0.103 0.000 1.018 123 N CA 0.667 53.833 53.050 0.195 0.000 0.876 123 N CB 0.137 38.781 38.487 0.262 0.000 0.972 123 N HN 0.853 nan 8.380 nan 0.000 0.434 124 N N -1.528 117.197 118.700 0.041 0.000 3.356 124 N HA -0.013 4.727 4.740 -0.000 0.000 0.246 124 N C -1.160 174.250 175.510 -0.167 0.000 1.480 124 N CA -0.542 52.420 53.050 -0.147 0.000 0.877 124 N CB 0.248 38.535 38.487 -0.334 0.000 1.431 124 N HN -0.269 nan 8.380 nan 0.000 0.500 125 D N 0.003 120.260 120.400 -0.238 0.000 2.351 125 D HA 0.007 4.646 4.640 -0.000 0.000 0.216 125 D C 0.947 177.013 176.300 -0.390 0.000 0.968 125 D CA 1.248 55.075 54.000 -0.290 0.000 0.899 125 D CB 0.019 40.677 40.800 -0.237 0.000 0.907 125 D HN 0.374 nan 8.370 nan 0.000 0.514 126 M N -1.129 118.193 119.600 -0.464 0.000 2.333 126 M HA 0.316 4.796 4.480 -0.000 0.000 0.257 126 M C 0.844 176.784 176.300 -0.600 0.000 1.078 126 M CA -0.186 54.673 55.300 -0.734 0.000 1.005 126 M CB 0.016 31.778 32.600 -1.397 0.000 1.444 126 M HN -0.024 nan 8.290 nan 0.000 0.496 127 A N 0.974 123.654 122.820 -0.234 0.000 2.832 127 A HA -0.222 4.098 4.320 -0.000 0.000 0.280 127 A C 0.044 177.842 177.584 0.356 0.000 1.464 127 A CA 0.597 52.746 52.037 0.187 0.000 0.804 127 A CB -2.679 16.463 19.000 0.237 0.000 1.020 127 A HN 0.505 nan 8.150 nan 0.000 0.563 128 F N -0.281 119.781 119.950 0.186 0.000 2.412 128 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 128 F C -1.472 174.473 175.800 0.242 0.000 1.102 128 F CA -2.335 55.781 58.000 0.194 0.000 1.196 128 F CB 0.987 40.079 39.000 0.152 0.000 1.144 128 F HN 0.063 nan 8.300 nan 0.000 0.541 129 P HA 0.076 nan 4.420 nan 0.000 0.272 129 P C 0.154 177.677 177.300 0.371 0.000 1.230 129 P CA -0.009 63.284 63.100 0.323 0.000 0.788 129 P CB 0.784 32.610 31.700 0.210 0.000 0.949 130 T N -0.927 113.869 114.554 0.404 0.000 3.009 130 T HA -0.064 4.286 4.350 -0.000 0.000 0.258 130 T C 1.553 176.410 174.700 0.261 0.000 1.063 130 T CA 1.249 63.621 62.100 0.455 0.000 1.139 130 T CB -0.814 68.379 68.868 0.542 0.000 0.890 130 T HN 0.419 nan 8.240 nan 0.000 0.471 131 T N 3.276 117.944 114.554 0.189 0.000 2.592 131 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 131 T C -0.470 174.286 174.700 0.093 0.000 1.060 131 T CA 1.798 63.961 62.100 0.105 0.000 1.167 131 T CB -1.581 67.334 68.868 0.077 0.000 0.863 131 T HN 0.393 nan 8.240 nan 0.000 0.431 132 P HA -0.098 nan 4.420 nan 0.000 0.217 132 P C 1.382 178.723 177.300 0.068 0.000 1.148 132 P CA 1.374 64.516 63.100 0.071 0.000 0.828 132 P CB -0.396 31.326 31.700 0.038 0.000 0.783 133 T N 0.449 115.048 114.554 0.076 0.000 2.857 133 T HA -0.004 4.345 4.350 -0.000 0.000 0.266 133 T C 1.963 176.727 174.700 0.107 0.000 1.048 133 T CA 0.845 62.968 62.100 0.038 0.000 1.139 133 T CB -0.662 68.137 68.868 -0.116 0.000 0.874 133 T HN 0.077 nan 8.240 nan 0.000 0.455 134 L N 0.770 122.030 121.223 0.060 0.000 2.046 134 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 134 L C 2.685 179.611 176.870 0.094 0.000 1.077 134 L CA 1.489 56.344 54.840 0.025 0.000 0.747 134 L CB -0.655 41.371 42.059 -0.055 0.000 0.896 134 L HN 0.328 nan 8.230 nan 0.000 0.432 135 E N 0.145 120.414 120.200 0.114 0.000 2.077 135 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 135 E C 2.107 178.859 176.600 0.252 0.000 0.989 135 E CA 1.032 57.563 56.400 0.217 0.000 0.800 135 E CB -0.149 29.687 29.700 0.226 0.000 0.746 135 E HN 0.239 nan 8.360 nan 0.000 0.452 136 L N 0.159 121.463 121.223 0.135 0.000 2.017 136 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 136 L C 1.936 178.785 176.870 -0.035 0.000 1.073 136 L CA 1.744 56.593 54.840 0.015 0.000 0.745 136 L CB -0.425 41.581 42.059 -0.088 0.000 0.894 136 L HN 0.021 nan 8.230 nan 0.000 0.432 137 F N -0.347 119.588 119.950 -0.026 0.000 2.206 137 F HA -0.049 4.477 4.527 -0.000 0.000 0.298 137 F C 2.485 178.304 175.800 0.032 0.000 1.090 137 F CA 1.135 59.113 58.000 -0.037 0.000 1.323 137 F CB -1.038 37.893 39.000 -0.116 0.000 1.028 137 F HN 0.182 nan 8.300 nan 0.000 0.492 138 A N 0.053 123.029 122.820 0.260 0.000 1.940 138 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 138 A C 2.399 180.242 177.584 0.432 0.000 1.176 138 A CA 1.804 54.002 52.037 0.268 0.000 0.631 138 A CB -1.241 17.792 19.000 0.055 0.000 0.814 138 A HN 0.305 nan 8.150 nan 0.000 0.446 139 A N -0.547 122.555 122.820 0.471 0.000 1.930 139 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 139 A C 1.964 179.642 177.584 0.156 0.000 1.175 139 A CA 1.999 54.246 52.037 0.350 0.000 0.627 139 A CB -0.373 18.702 19.000 0.125 0.000 0.815 139 A HN 0.527 nan 8.150 nan 0.000 0.443 140 E N 0.166 120.404 120.200 0.064 0.000 2.107 140 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 140 E C 1.803 178.409 176.600 0.010 0.000 0.982 140 E CA 0.947 57.339 56.400 -0.013 0.000 0.809 140 E CB -0.354 29.276 29.700 -0.118 0.000 0.756 140 E HN 0.590 nan 8.360 nan 0.000 0.459 141 L N -0.216 121.016 121.223 0.015 0.000 2.056 141 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 141 L C 2.478 179.354 176.870 0.010 0.000 1.078 141 L CA 1.110 55.873 54.840 -0.128 0.000 0.749 141 L CB -0.537 41.215 42.059 -0.512 0.000 0.901 141 L HN 0.203 nan 8.230 nan 0.000 0.433 142 A N -0.289 122.681 122.820 0.250 0.000 1.930 142 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 142 A C 2.260 179.952 177.584 0.180 0.000 1.175 142 A CA 1.780 54.050 52.037 0.388 0.000 0.627 142 A CB -0.465 18.855 19.000 0.533 0.000 0.815 142 A HN 0.477 nan 8.150 nan 0.000 0.443 143 E N -0.185 120.079 120.200 0.108 0.000 2.072 143 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 143 E C 1.895 178.492 176.600 -0.005 0.000 0.985 143 E CA 1.015 57.438 56.400 0.038 0.000 0.801 143 E CB -0.197 29.509 29.700 0.010 0.000 0.750 143 E HN 0.613 nan 8.360 nan 0.000 0.452 144 L N 0.915 122.125 121.223 -0.022 0.000 2.093 144 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 144 L C 2.806 179.620 176.870 -0.094 0.000 1.085 144 L CA 0.990 55.796 54.840 -0.058 0.000 0.755 144 L CB -0.375 41.647 42.059 -0.062 0.000 0.904 144 L HN 0.077 nan 8.230 nan 0.000 0.435 145 K N 0.548 120.881 120.400 -0.111 0.000 2.097 145 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 145 K C 1.913 178.393 176.600 -0.200 0.000 1.049 145 K CA 1.634 57.773 56.287 -0.247 0.000 0.933 145 K CB 0.036 32.283 32.500 -0.422 0.000 0.717 145 K HN 0.394 nan 8.250 nan 0.000 0.442 146 E N 0.222 120.369 120.200 -0.089 0.000 2.072 146 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 146 E C 2.122 178.687 176.600 -0.057 0.000 0.982 146 E CA 0.786 57.160 56.400 -0.043 0.000 0.803 146 E CB -0.019 29.688 29.700 0.012 0.000 0.755 146 E HN 0.295 nan 8.360 nan 0.000 0.453 147 I N 0.831 121.363 120.570 -0.063 0.000 2.315 147 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 147 I C 2.357 178.417 176.117 -0.096 0.000 1.117 147 I CA 0.808 62.066 61.300 -0.069 0.000 1.404 147 I CB -0.183 37.777 38.000 -0.066 0.000 1.071 147 I HN 0.205 nan 8.210 nan 0.000 0.419 148 I N 0.193 120.692 120.570 -0.118 0.000 2.226 148 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 148 I C 2.632 178.671 176.117 -0.130 0.000 1.100 148 I CA 1.305 62.519 61.300 -0.144 0.000 1.374 148 I CB -0.224 37.678 38.000 -0.163 0.000 1.057 148 I HN 0.153 nan 8.210 nan 0.000 0.413 149 S N 0.222 115.854 115.700 -0.114 0.000 2.370 149 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 149 S C 2.076 176.641 174.600 -0.059 0.000 1.033 149 S CA 1.282 59.436 58.200 -0.076 0.000 1.011 149 S CB -0.297 62.874 63.200 -0.048 0.000 0.852 149 S HN 0.227 nan 8.310 nan 0.000 0.457 150 V N 2.785 122.663 119.914 -0.059 0.000 2.295 150 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 150 V C 2.308 178.362 176.094 -0.066 0.000 1.049 150 V CA 1.803 64.073 62.300 -0.051 0.000 1.024 150 V CB -0.749 31.046 31.823 -0.046 0.000 0.648 150 V HN 0.588 nan 8.190 nan 0.000 0.447 151 N N 0.285 118.926 118.700 -0.098 0.000 2.142 151 N HA -0.233 4.506 4.740 -0.000 0.000 0.186 151 N C 2.050 177.478 175.510 -0.136 0.000 1.023 151 N CA 1.679 54.650 53.050 -0.132 0.000 0.852 151 N CB 0.047 38.416 38.487 -0.197 0.000 0.998 151 N HN 0.781 nan 8.380 nan 0.000 0.424 152 Q N 0.220 119.942 119.800 -0.129 0.000 2.119 152 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 152 Q C 1.779 177.769 176.000 -0.015 0.000 0.972 152 Q CA 1.125 56.887 55.803 -0.068 0.000 0.847 152 Q CB -0.586 28.124 28.738 -0.047 0.000 0.903 152 Q HN 0.335 nan 8.270 nan 0.000 0.433 153 N N 1.226 119.911 118.700 -0.025 0.000 2.244 153 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 153 N C 1.716 177.221 175.510 -0.009 0.000 1.016 153 N CA 1.246 54.289 53.050 -0.011 0.000 0.866 153 N CB -0.082 38.396 38.487 -0.014 0.000 0.980 153 N HN 0.382 nan 8.380 nan 0.000 0.430 154 A N 0.798 123.608 122.820 -0.018 0.000 2.125 154 A HA -0.094 4.225 4.320 -0.000 0.000 0.219 154 A C 1.975 179.563 177.584 0.006 0.000 1.156 154 A CA 0.832 52.861 52.037 -0.013 0.000 0.671 154 A CB -0.227 18.758 19.000 -0.025 0.000 0.794 154 A HN 0.346 nan 8.150 nan 0.000 0.459 155 Q N 0.002 119.816 119.800 0.025 0.000 2.369 155 Q HA -0.070 4.269 4.340 -0.000 0.000 0.206 155 Q C 1.423 177.443 176.000 0.033 0.000 0.963 155 Q CA 1.183 57.021 55.803 0.057 0.000 0.894 155 Q CB -0.256 28.552 28.738 0.118 0.000 0.965 155 Q HN 0.728 nan 8.270 nan 0.000 0.475 156 K N 0.505 120.915 120.400 0.016 0.000 2.366 156 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 156 K C 0.747 177.341 176.600 -0.009 0.000 1.044 156 K CA 1.099 57.387 56.287 0.003 0.000 0.973 156 K CB 0.325 32.824 32.500 -0.002 0.000 0.767 156 K HN 0.164 nan 8.250 nan 0.000 0.475 157 T N -1.393 113.157 114.554 -0.007 0.000 3.427 157 T HA 0.254 4.603 4.350 -0.000 0.000 0.306 157 T C -2.183 172.513 174.700 -0.006 0.000 1.733 157 T CA -1.547 60.544 62.100 -0.015 0.000 1.599 157 T CB 1.103 69.959 68.868 -0.020 0.000 0.964 157 T HN -0.111 nan 8.240 nan 0.000 0.701 158 P HA 0.197 nan 4.420 nan 0.000 0.239 158 P C 0.042 177.349 177.300 0.011 0.000 1.188 158 P CA 0.070 63.175 63.100 0.008 0.000 0.794 158 P CB 0.494 32.200 31.700 0.011 0.000 0.937 159 V N 1.320 121.233 119.914 -0.001 0.000 2.735 159 V HA 0.423 4.543 4.120 -0.000 0.000 0.310 159 V C -0.549 175.550 176.094 0.008 0.000 1.061 159 V CA -0.866 61.438 62.300 0.008 0.000 0.913 159 V CB 2.412 34.224 31.823 -0.018 0.000 1.005 159 V HN -0.125 nan 8.190 nan 0.000 0.428 160 L N 5.769 127.030 121.223 0.064 0.000 2.409 160 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 160 L C -0.995 175.970 176.870 0.157 0.000 0.980 160 L CA 0.007 54.892 54.840 0.076 0.000 0.826 160 L CB 1.535 43.631 42.059 0.062 0.000 1.268 160 L HN 0.576 nan 8.230 nan 0.000 0.407 161 I N 4.861 125.480 120.570 0.082 0.000 2.406 161 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 161 I C -0.192 175.987 176.117 0.104 0.000 0.999 161 I CA -0.697 60.656 61.300 0.088 0.000 1.124 161 I CB 1.646 39.645 38.000 -0.001 0.000 1.289 161 I HN 0.582 nan 8.210 nan 0.000 0.441 162 R N 5.377 125.984 120.500 0.179 0.000 2.255 162 R HA 0.778 5.117 4.340 -0.000 0.000 0.326 162 R C -1.089 175.268 176.300 0.095 0.000 0.986 162 R CA -0.276 55.918 56.100 0.156 0.000 0.847 162 R CB 1.410 31.878 30.300 0.281 0.000 1.111 162 R HN 0.808 nan 8.270 nan 0.000 0.452 163 A N 3.914 126.772 122.820 0.063 0.000 2.401 163 A HA 0.378 4.698 4.320 -0.000 0.000 0.310 163 A C -0.685 176.947 177.584 0.081 0.000 1.075 163 A CA -0.817 51.261 52.037 0.068 0.000 0.746 163 A CB 1.669 20.679 19.000 0.017 0.000 1.277 163 A HN 0.968 nan 8.150 nan 0.000 0.425 164 N N 0.025 118.789 118.700 0.106 0.000 2.333 164 N HA 0.031 4.771 4.740 -0.000 0.000 0.234 164 N C -0.359 175.209 175.510 0.096 0.000 1.035 164 N CA -0.442 52.662 53.050 0.090 0.000 1.171 164 N CB -0.117 38.420 38.487 0.085 0.000 1.503 164 N HN 0.747 nan 8.380 nan 0.000 0.624 171 L N 2.126 123.325 121.223 -0.040 0.000 2.056 171 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 171 L C 2.279 179.134 176.870 -0.025 0.000 1.078 171 L CA 2.274 56.879 54.840 -0.392 0.000 0.749 171 L CB -0.416 41.303 42.059 -0.567 0.000 0.901 171 L HN 0.346 nan 8.230 nan 0.000 0.433 172 K N 0.366 120.790 120.400 0.040 0.000 2.063 172 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 172 K C 2.026 178.702 176.600 0.126 0.000 1.048 172 K CA 1.697 58.047 56.287 0.105 0.000 0.928 172 K CB -0.200 32.322 32.500 0.037 0.000 0.713 172 K HN 0.393 nan 8.250 nan 0.000 0.442 173 Q N -0.504 119.348 119.800 0.086 0.000 2.170 173 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 173 Q C 1.986 178.035 176.000 0.083 0.000 0.976 173 Q CA 1.425 57.277 55.803 0.082 0.000 0.858 173 Q CB 0.013 28.793 28.738 0.070 0.000 0.907 173 Q HN 0.114 nan 8.270 nan 0.000 0.433 174 V N -0.110 119.842 119.914 0.064 0.000 2.407 174 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 174 V C 1.590 177.644 176.094 -0.065 0.000 1.055 174 V CA 1.740 64.040 62.300 -0.001 0.000 1.049 174 V CB -0.566 31.233 31.823 -0.040 0.000 0.662 174 V HN 0.373 nan 8.190 nan 0.000 0.455 175 Y N 0.637 120.935 120.300 -0.003 0.000 2.242 175 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 175 Y C 2.579 178.525 175.900 0.076 0.000 1.137 175 Y CA 1.513 59.613 58.100 -0.000 0.000 1.181 175 Y CB -0.309 38.118 38.460 -0.055 0.000 0.989 175 Y HN 0.310 nan 8.280 nan 0.000 0.527 176 N N -0.310 118.507 118.700 0.195 0.000 2.166 176 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 176 N C 1.198 176.781 175.510 0.121 0.000 1.019 176 N CA 1.106 54.238 53.050 0.137 0.000 0.856 176 N CB -0.268 38.275 38.487 0.093 0.000 0.993 176 N HN 0.368 nan 8.380 nan 0.000 0.426 177 Q N -0.232 119.636 119.800 0.113 0.000 2.320 177 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 177 Q C -0.398 175.674 176.000 0.120 0.000 0.910 177 Q CA -0.316 55.541 55.803 0.091 0.000 0.946 177 Q CB -0.513 28.265 28.738 0.067 0.000 1.062 177 Q HN 0.381 nan 8.270 nan 0.000 0.503 178 Y N 2.072 122.374 120.300 0.003 0.000 2.632 178 Y HA -0.061 4.489 4.550 -0.000 0.000 0.329 178 Y C 0.831 176.735 175.900 0.005 0.000 1.174 178 Y CA 0.477 58.569 58.100 -0.012 0.000 1.469 178 Y CB 0.537 38.988 38.460 -0.015 0.000 1.242 178 Y HN 0.047 nan 8.280 nan 0.000 0.540 179 E N 3.617 123.574 120.200 -0.405 0.000 2.474 179 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 179 E C 1.368 177.608 176.600 -0.601 0.000 1.039 179 E CA 0.417 56.588 56.400 -0.381 0.000 0.881 179 E CB 0.238 29.825 29.700 -0.189 0.000 0.970 179 E HN 1.093 nan 8.360 nan 0.000 0.486 180 G N 2.130 110.128 108.800 -1.336 0.000 2.168 180 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.257 180 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.257 180 G C 0.387 175.083 174.900 -0.341 0.000 0.997 180 G CA 0.603 45.151 45.100 -0.919 0.000 0.708 180 G HN 0.390 nan 8.290 nan 0.000 0.520 181 N N 0.362 118.905 118.700 -0.263 0.000 2.322 181 N HA 0.491 5.230 4.740 -0.000 0.000 0.194 181 N C 0.631 176.129 175.510 -0.020 0.000 1.126 181 N CA 0.435 53.425 53.050 -0.100 0.000 0.845 181 N CB 0.283 38.722 38.487 -0.080 0.000 0.976 181 N HN 0.954 nan 8.380 nan 0.000 0.475 182 A N 0.647 123.491 122.820 0.039 0.000 2.452 182 A HA 0.394 4.714 4.320 -0.000 0.000 0.294 182 A C -2.877 174.842 177.584 0.224 0.000 1.010 182 A CA -0.939 51.159 52.037 0.103 0.000 0.613 182 A CB 0.182 19.227 19.000 0.074 0.000 1.363 182 A HN -0.161 nan 8.150 nan 0.000 0.463 183 P HA 0.352 nan 4.420 nan 0.000 0.270 183 P C -0.363 176.979 177.300 0.070 0.000 1.223 183 P CA -0.263 62.901 63.100 0.107 0.000 0.785 183 P CB 0.395 32.121 31.700 0.045 0.000 0.923 184 V N 3.337 123.148 119.914 -0.172 0.000 2.585 184 V HA 0.039 4.159 4.120 -0.000 0.000 0.296 184 V C 0.605 176.604 176.094 -0.159 0.000 1.035 184 V CA 0.695 62.767 62.300 -0.380 0.000 1.084 184 V CB -0.453 30.927 31.823 -0.739 0.000 0.953 184 V HN 0.313 nan 8.190 nan 0.000 0.483 185 I N 5.531 126.054 120.570 -0.079 0.000 2.436 185 I HA 0.405 4.574 4.170 -0.000 0.000 0.289 185 I C -0.969 175.201 176.117 0.087 0.000 1.010 185 I CA -0.373 60.933 61.300 0.011 0.000 1.098 185 I CB 1.848 39.868 38.000 0.033 0.000 1.266 185 I HN 0.492 nan 8.210 nan 0.000 0.434 186 F N 6.811 126.714 119.950 -0.078 0.000 2.430 186 F HA 0.769 5.296 4.527 -0.000 0.000 0.362 186 F C -0.400 175.396 175.800 -0.006 0.000 1.103 186 F CA -0.835 57.133 58.000 -0.052 0.000 1.045 186 F CB 0.998 39.967 39.000 -0.052 0.000 1.276 186 F HN 0.442 nan 8.300 nan 0.000 0.444 187 A N 4.518 127.232 122.820 -0.176 0.000 2.393 187 A HA 0.763 5.083 4.320 -0.000 0.000 0.306 187 A C -1.883 175.614 177.584 -0.145 0.000 1.050 187 A CA -0.466 51.476 52.037 -0.158 0.000 0.724 187 A CB 1.030 19.999 19.000 -0.052 0.000 1.248 187 A HN 0.849 nan 8.150 nan 0.000 0.424 188 H N -0.086 118.825 119.070 -0.265 0.000 3.140 188 H HA 0.242 4.797 4.556 -0.000 0.000 0.336 188 H C 0.413 175.653 175.328 -0.146 0.000 1.142 188 H CA -0.010 55.910 56.048 -0.212 0.000 1.308 188 H CB 1.461 31.052 29.762 -0.285 0.000 1.970 188 H HN 0.746 nan 8.280 nan 0.000 0.521 189 E N 3.047 122.936 120.200 -0.519 0.000 2.160 189 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 189 E C 1.378 177.814 176.600 -0.273 0.000 0.991 189 E CA 1.346 57.539 56.400 -0.345 0.000 0.810 189 E CB 0.031 29.534 29.700 -0.328 0.000 0.742 189 E HN 0.616 nan 8.360 nan 0.000 0.466 190 A N 0.696 123.306 122.820 -0.349 0.000 2.121 190 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 190 A C 1.085 178.663 177.584 -0.009 0.000 1.154 190 A CA 0.203 52.191 52.037 -0.083 0.000 0.679 190 A CB -0.308 18.745 19.000 0.089 0.000 0.795 190 A HN 0.195 nan 8.150 nan 0.000 0.458 191 L N 1.355 122.563 121.223 -0.025 0.000 2.467 191 L HA 0.192 4.532 4.340 -0.000 0.000 0.270 191 L C 0.173 177.040 176.870 -0.006 0.000 1.205 191 L CA -0.233 54.602 54.840 -0.008 0.000 0.828 191 L CB 0.396 42.425 42.059 -0.050 0.000 1.101 191 L HN 0.537 nan 8.230 nan 0.000 0.479 192 D N -0.330 120.081 120.400 0.019 0.000 2.636 192 D HA 0.159 4.799 4.640 -0.000 0.000 0.275 192 D C 0.094 176.408 176.300 0.023 0.000 1.130 192 D CA -0.633 53.375 54.000 0.014 0.000 1.031 192 D CB 1.405 42.214 40.800 0.015 0.000 1.451 192 D HN 0.271 nan 8.370 nan 0.000 0.505 193 S N -0.939 114.770 115.700 0.015 0.000 2.537 193 S HA -0.109 4.361 4.470 -0.000 0.000 0.240 193 S C 0.529 175.139 174.600 0.018 0.000 0.981 193 S CA 1.117 59.325 58.200 0.013 0.000 0.948 193 S CB -0.289 62.914 63.200 0.006 0.000 0.759 193 S HN 0.537 nan 8.310 nan 0.000 0.531 194 D N -0.632 119.785 120.400 0.027 0.000 2.563 194 D HA 0.260 4.900 4.640 -0.000 0.000 0.237 194 D C 1.050 177.381 176.300 0.052 0.000 1.282 194 D CA 0.020 54.039 54.000 0.032 0.000 0.816 194 D CB 0.278 41.096 40.800 0.029 0.000 1.066 194 D HN 0.035 nan 8.370 nan 0.000 0.501 195 S N -0.221 115.519 115.700 0.068 0.000 2.453 195 S HA 0.103 4.573 4.470 -0.000 0.000 0.231 195 S C 0.724 175.397 174.600 0.122 0.000 1.005 195 S CA 0.427 58.690 58.200 0.104 0.000 0.949 195 S CB 0.611 63.888 63.200 0.130 0.000 0.774 195 S HN 0.284 nan 8.310 nan 0.000 0.510 196 I N 1.103 121.728 120.570 0.092 0.000 2.619 196 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 196 I C -0.541 175.580 176.117 0.006 0.000 1.100 196 I CA -0.527 60.815 61.300 0.069 0.000 1.043 196 I CB 2.184 40.237 38.000 0.089 0.000 1.239 196 I HN 0.070 nan 8.210 nan 0.000 0.420 197 E N 4.622 124.807 120.200 -0.024 0.000 2.278 197 E HA 0.575 4.925 4.350 -0.000 0.000 0.272 197 E C -1.999 174.456 176.600 -0.242 0.000 0.890 197 E CA -0.474 55.819 56.400 -0.179 0.000 0.770 197 E CB 2.494 32.062 29.700 -0.220 0.000 1.212 197 E HN 0.317 nan 8.360 nan 0.000 0.415 198 V N 5.150 124.863 119.914 -0.335 0.000 2.398 198 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 198 V C -0.771 175.100 176.094 -0.372 0.000 1.026 198 V CA -0.426 61.746 62.300 -0.214 0.000 0.868 198 V CB 0.660 32.422 31.823 -0.102 0.000 0.982 198 V HN 0.535 nan 8.190 nan 0.000 0.443 199 F N 3.402 123.344 119.950 -0.013 0.000 2.522 199 F HA 0.614 5.141 4.527 -0.000 0.000 0.324 199 F C 0.367 176.158 175.800 -0.014 0.000 1.077 199 F CA -1.098 56.895 58.000 -0.011 0.000 0.944 199 F CB 1.593 40.586 39.000 -0.012 0.000 1.175 199 F HN 0.162 nan 8.300 nan 0.000 0.468 200 K N 1.223 121.724 120.400 0.168 0.000 2.234 200 K HA 0.350 4.670 4.320 -0.000 0.000 0.277 200 K C 0.276 176.928 176.600 0.087 0.000 1.038 200 K CA -0.190 56.152 56.287 0.092 0.000 0.888 200 K CB 1.017 33.549 32.500 0.054 0.000 1.091 200 K HN 0.758 nan 8.250 nan 0.000 0.467 201 T N -1.597 112.991 114.554 0.057 0.000 3.415 201 T HA 0.073 4.423 4.350 -0.000 0.000 0.282 201 T C -0.045 174.667 174.700 0.019 0.000 1.007 201 T CA -0.863 61.255 62.100 0.030 0.000 0.958 201 T CB -0.288 68.588 68.868 0.013 0.000 1.171 201 T HN 0.427 nan 8.240 nan 0.000 0.500 202 D N 1.499 121.914 120.400 0.025 0.000 2.350 202 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 202 D C -0.177 176.136 176.300 0.022 0.000 1.119 202 D CA -0.529 53.485 54.000 0.024 0.000 0.886 202 D CB 1.399 42.216 40.800 0.029 0.000 1.195 202 D HN 0.377 nan 8.370 nan 0.000 0.437 203 A N 3.490 126.323 122.820 0.022 0.000 2.276 203 A HA 0.517 4.837 4.320 -0.000 0.000 0.316 203 A C -2.334 175.267 177.584 0.029 0.000 1.229 203 A CA -1.505 50.539 52.037 0.012 0.000 0.851 203 A CB 0.355 19.352 19.000 -0.005 0.000 1.165 203 A HN 0.404 nan 8.150 nan 0.000 0.513 204 P HA -0.057 nan 4.420 nan 0.000 0.263 204 P C -0.848 176.484 177.300 0.054 0.000 1.175 204 P CA 0.605 63.733 63.100 0.046 0.000 0.761 204 P CB 0.066 31.781 31.700 0.024 0.000 0.794 205 Y N 4.026 124.320 120.300 -0.010 0.000 2.486 205 Y HA 0.282 4.832 4.550 -0.000 0.000 0.348 205 Y C 0.986 176.878 175.900 -0.013 0.000 1.000 205 Y CA 0.100 58.193 58.100 -0.012 0.000 1.253 205 Y CB 0.379 38.833 38.460 -0.011 0.000 1.140 205 Y HN 0.183 nan 8.280 nan 0.000 0.526 206 V N 2.997 122.704 119.914 -0.344 0.000 3.199 206 V HA 0.125 4.245 4.120 -0.000 0.000 0.331 206 V C 0.800 176.727 176.094 -0.278 0.000 1.446 206 V CA 0.141 62.328 62.300 -0.189 0.000 1.120 206 V CB -0.426 31.334 31.823 -0.105 0.000 1.051 206 V HN 0.606 nan 8.190 nan 0.000 0.495 207 V N 2.772 122.319 119.914 -0.611 0.000 2.332 207 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 207 V C 2.809 178.827 176.094 -0.126 0.000 1.055 207 V CA 2.904 64.965 62.300 -0.398 0.000 1.038 207 V CB -0.604 30.910 31.823 -0.515 0.000 0.651 207 V HN 0.868 nan 8.190 nan 0.000 0.450 208 D N 0.480 120.903 120.400 0.038 0.000 2.144 208 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 208 D C 1.908 178.226 176.300 0.031 0.000 0.984 208 D CA 1.432 55.489 54.000 0.095 0.000 0.834 208 D CB -0.372 40.538 40.800 0.183 0.000 0.955 208 D HN 0.406 nan 8.370 nan 0.000 0.465 209 K N 0.004 120.412 120.400 0.014 0.000 2.103 209 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 209 K C 2.493 179.080 176.600 -0.022 0.000 1.052 209 K CA 0.372 56.660 56.287 0.001 0.000 0.945 209 K CB -0.020 32.481 32.500 0.001 0.000 0.722 209 K HN 0.140 nan 8.250 nan 0.000 0.443 210 L N 1.192 122.384 121.223 -0.051 0.000 2.083 210 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 210 L C 2.255 179.094 176.870 -0.053 0.000 1.083 210 L CA 1.103 55.906 54.840 -0.062 0.000 0.752 210 L CB -0.471 41.530 42.059 -0.096 0.000 0.899 210 L HN 0.252 nan 8.230 nan 0.000 0.433 211 N N 0.206 118.876 118.700 -0.050 0.000 2.166 211 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 211 N C 1.767 177.264 175.510 -0.020 0.000 1.019 211 N CA 1.398 54.422 53.050 -0.043 0.000 0.856 211 N CB 0.006 38.474 38.487 -0.033 0.000 0.993 211 N HN 0.283 nan 8.380 nan 0.000 0.426 212 A N -0.174 122.642 122.820 -0.006 0.000 1.930 212 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 212 A C 2.160 179.752 177.584 0.014 0.000 1.175 212 A CA 1.579 53.621 52.037 0.008 0.000 0.627 212 A CB -0.819 18.189 19.000 0.013 0.000 0.815 212 A HN 0.453 nan 8.150 nan 0.000 0.443 213 Q N 0.357 120.159 119.800 0.003 0.000 2.119 213 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 213 Q C 1.964 177.975 176.000 0.019 0.000 0.972 213 Q CA 2.271 58.079 55.803 0.008 0.000 0.847 213 Q CB -0.347 28.386 28.738 -0.007 0.000 0.903 213 Q HN 0.654 nan 8.270 nan 0.000 0.433 214 K N -0.495 119.905 120.400 0.001 0.000 2.097 214 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 214 K C 1.515 178.152 176.600 0.061 0.000 1.049 214 K CA 1.389 57.678 56.287 0.002 0.000 0.933 214 K CB -0.038 32.433 32.500 -0.049 0.000 0.717 214 K HN 0.256 nan 8.250 nan 0.000 0.442 215 N N 0.678 119.410 118.700 0.054 0.000 2.188 215 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 215 N C 1.611 177.214 175.510 0.156 0.000 1.018 215 N CA 1.220 54.333 53.050 0.104 0.000 0.858 215 N CB -0.235 38.287 38.487 0.059 0.000 0.989 215 N HN 0.271 nan 8.380 nan 0.000 0.426 216 A N 0.764 123.646 122.820 0.103 0.000 1.873 216 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 216 A C 2.508 180.166 177.584 0.124 0.000 1.186 216 A CA 1.172 53.266 52.037 0.095 0.000 0.616 216 A CB -0.766 18.271 19.000 0.062 0.000 0.823 216 A HN 0.085 nan 8.150 nan 0.000 0.442 217 V N -0.992 119.004 119.914 0.137 0.000 2.343 217 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 217 V C 2.264 178.498 176.094 0.233 0.000 1.051 217 V CA 1.845 64.260 62.300 0.191 0.000 1.036 217 V CB -0.949 30.960 31.823 0.143 0.000 0.654 217 V HN 0.850 nan 8.190 nan 0.000 0.451 218 W N 1.350 122.660 121.300 0.016 0.000 2.355 218 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 218 W C 2.270 178.755 176.519 -0.057 0.000 1.206 218 W CA 1.952 59.275 57.345 -0.036 0.000 1.284 218 W CB -0.419 29.016 29.460 -0.042 0.000 1.145 218 W HN 0.344 nan 8.180 nan 0.000 0.502 219 N N 0.817 119.562 118.700 0.074 0.000 2.223 219 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 219 N C 1.633 177.072 175.510 -0.119 0.000 1.016 219 N CA 1.727 54.750 53.050 -0.045 0.000 0.863 219 N CB -0.716 37.807 38.487 0.060 0.000 0.983 219 N HN 0.479 nan 8.380 nan 0.000 0.429 220 E N 0.383 120.553 120.200 -0.049 0.000 2.047 220 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 220 E C 1.902 178.346 176.600 -0.260 0.000 0.987 220 E CA 0.868 57.255 56.400 -0.022 0.000 0.799 220 E CB 0.003 29.816 29.700 0.188 0.000 0.752 220 E HN 0.117 nan 8.360 nan 0.000 0.449 221 M N 0.155 119.415 119.600 -0.566 0.000 2.117 221 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 221 M C 1.945 177.875 176.300 -0.617 0.000 1.065 221 M CA 1.491 56.190 55.300 -1.002 0.000 1.114 221 M CB -0.071 31.887 32.600 -1.070 0.000 1.361 221 M HN 0.135 nan 8.290 nan 0.000 0.408 222 M N -0.717 118.510 119.600 -0.622 0.000 2.117 222 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 222 M C 2.120 178.257 176.300 -0.272 0.000 1.065 222 M CA 1.927 56.932 55.300 -0.491 0.000 1.114 222 M CB -1.950 30.370 32.600 -0.467 0.000 1.361 222 M HN 0.307 nan 8.290 nan 0.000 0.408 223 T N 0.497 114.938 114.554 -0.188 0.000 2.746 223 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 223 T C 1.564 176.246 174.700 -0.030 0.000 1.039 223 T CA 1.190 63.236 62.100 -0.089 0.000 1.142 223 T CB -0.490 68.356 68.868 -0.037 0.000 0.866 223 T HN 0.306 nan 8.240 nan 0.000 0.444 224 F N 1.586 121.437 119.950 -0.165 0.000 2.161 224 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 224 F C 1.644 177.454 175.800 0.017 0.000 1.089 224 F CA 1.184 59.142 58.000 -0.069 0.000 1.282 224 F CB -0.308 38.585 39.000 -0.178 0.000 1.010 224 F HN 0.070 nan 8.300 nan 0.000 0.485 225 L N -0.352 120.835 121.223 -0.061 0.000 2.591 225 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 225 L C 1.672 178.458 176.870 -0.140 0.000 1.133 225 L CA 0.592 55.322 54.840 -0.184 0.000 0.880 225 L CB -0.851 41.057 42.059 -0.251 0.000 1.033 225 L HN 0.402 nan 8.230 nan 0.000 0.450 226 G N 1.042 109.774 108.800 -0.114 0.000 2.143 226 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 226 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 226 G C 0.143 174.895 174.900 -0.247 0.000 0.991 226 G CA -0.164 44.853 45.100 -0.139 0.000 0.689 226 G HN 0.304 nan 8.290 nan 0.000 0.522 227 I N 0.367 120.795 120.570 -0.237 0.000 2.353 227 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 227 I C 0.549 176.533 176.117 -0.223 0.000 0.992 227 I CA -1.117 60.022 61.300 -0.269 0.000 1.268 227 I CB 1.163 38.985 38.000 -0.297 0.000 1.387 227 I HN -0.149 nan 8.210 nan 0.000 0.478 228 K N 5.123 125.395 120.400 -0.214 0.000 2.485 228 K HA 0.072 4.391 4.320 -0.000 0.000 0.277 228 K C -0.450 176.085 176.600 -0.110 0.000 0.990 228 K CA 0.365 56.568 56.287 -0.140 0.000 0.994 228 K CB 0.067 32.501 32.500 -0.110 0.000 0.906 228 K HN 0.804 nan 8.250 nan 0.000 0.488 246 N N 1.649 120.348 118.700 -0.002 0.000 2.187 246 N HA 0.038 4.778 4.740 -0.000 0.000 0.212 246 N C 0.551 176.053 175.510 -0.013 0.000 1.152 246 N CA -0.025 53.022 53.050 -0.005 0.000 0.872 246 N CB 0.214 38.698 38.487 -0.004 0.000 1.025 246 N HN 0.650 nan 8.380 nan 0.000 0.514 247 D N 1.754 122.145 120.400 -0.014 0.000 2.104 247 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 247 D C 1.305 177.591 176.300 -0.023 0.000 0.994 247 D CA 1.063 55.050 54.000 -0.022 0.000 0.830 247 D CB 0.201 40.991 40.800 -0.017 0.000 0.959 247 D HN 0.543 nan 8.370 nan 0.000 0.452 248 E N -0.178 120.014 120.200 -0.013 0.000 2.110 248 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 248 E C 2.225 178.819 176.600 -0.009 0.000 0.988 248 E CA 0.868 57.262 56.400 -0.010 0.000 0.804 248 E CB 0.089 29.786 29.700 -0.004 0.000 0.745 248 E HN 0.402 nan 8.360 nan 0.000 0.458 249 Q N 0.112 119.908 119.800 -0.007 0.000 2.079 249 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 249 Q C 2.317 178.310 176.000 -0.012 0.000 0.974 249 Q CA 1.448 57.250 55.803 -0.002 0.000 0.840 249 Q CB -0.026 28.715 28.738 0.006 0.000 0.898 249 Q HN 0.404 nan 8.270 nan 0.000 0.430 250 I N 0.404 120.956 120.570 -0.029 0.000 2.252 250 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 250 I C 2.385 178.463 176.117 -0.065 0.000 1.102 250 I CA 0.981 62.247 61.300 -0.056 0.000 1.385 250 I CB -0.137 37.816 38.000 -0.079 0.000 1.064 250 I HN 0.188 nan 8.210 nan 0.000 0.414 251 E N 1.240 121.406 120.200 -0.057 0.000 2.051 251 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 251 E C 2.210 178.814 176.600 0.007 0.000 0.991 251 E CA 1.891 58.262 56.400 -0.050 0.000 0.799 251 E CB -0.100 29.580 29.700 -0.034 0.000 0.748 251 E HN 0.264 nan 8.360 nan 0.000 0.449 252 S N -0.237 115.467 115.700 0.007 0.000 2.383 252 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 252 S C 2.110 176.725 174.600 0.025 0.000 1.026 252 S CA 1.029 59.240 58.200 0.018 0.000 0.981 252 S CB -0.321 62.882 63.200 0.004 0.000 0.818 252 S HN 0.231 nan 8.310 nan 0.000 0.472 253 S N 1.288 116.996 115.700 0.013 0.000 2.359 253 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 253 S C 2.212 176.884 174.600 0.120 0.000 1.035 253 S CA 1.272 59.470 58.200 -0.003 0.000 1.018 253 S CB -0.902 62.278 63.200 -0.033 0.000 0.876 253 S HN 0.667 nan 8.310 nan 0.000 0.448 254 G N 0.770 109.679 108.800 0.182 0.000 2.422 254 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 254 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 254 G C 1.397 176.658 174.900 0.600 0.000 1.140 254 G CA 1.303 46.694 45.100 0.484 0.000 0.775 254 G HN 0.478 nan 8.290 nan 0.000 0.545 255 T N 0.940 115.690 114.554 0.327 0.000 2.881 255 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 255 T C 2.543 177.305 174.700 0.104 0.000 1.068 255 T CA 1.027 63.260 62.100 0.221 0.000 1.131 255 T CB -0.141 68.794 68.868 0.113 0.000 0.871 255 T HN 0.083 nan 8.240 nan 0.000 0.479 256 V N 0.691 120.627 119.914 0.036 0.000 2.392 256 V HA -0.163 3.956 4.120 -0.000 0.000 0.249 256 V C 1.965 177.912 176.094 -0.245 0.000 1.059 256 V CA 1.733 63.930 62.300 -0.171 0.000 1.051 256 V CB -0.693 30.920 31.823 -0.349 0.000 0.658 256 V HN 0.479 nan 8.190 nan 0.000 0.455 257 F N -1.269 118.701 119.950 0.033 0.000 2.270 257 F HA 0.054 4.581 4.527 -0.000 0.000 0.295 257 F C 1.961 177.586 175.800 -0.292 0.000 1.087 257 F CA 0.886 58.875 58.000 -0.018 0.000 1.365 257 F CB -0.471 38.681 39.000 0.254 0.000 1.056 257 F HN 0.073 nan 8.300 nan 0.000 0.506 258 L N 0.671 121.865 121.223 -0.049 0.000 2.093 258 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 258 L C 2.261 178.996 176.870 -0.226 0.000 1.085 258 L CA 1.723 56.360 54.840 -0.339 0.000 0.755 258 L CB -0.767 41.215 42.059 -0.129 0.000 0.904 258 L HN 0.003 nan 8.230 nan 0.000 0.435 259 K N -0.909 119.429 120.400 -0.104 0.000 2.001 259 K HA -0.204 4.115 4.320 -0.000 0.000 0.214 259 K C 2.098 178.636 176.600 -0.104 0.000 1.050 259 K CA 2.063 58.295 56.287 -0.090 0.000 0.934 259 K CB -0.208 32.249 32.500 -0.071 0.000 0.718 259 K HN 0.371 nan 8.250 nan 0.000 0.443 260 S N 0.365 116.005 115.700 -0.101 0.000 2.370 260 S HA -0.126 4.343 4.470 -0.000 0.000 0.226 260 S C 1.825 176.404 174.600 -0.034 0.000 1.033 260 S CA 1.285 59.458 58.200 -0.045 0.000 1.011 260 S CB -0.214 62.984 63.200 -0.004 0.000 0.852 260 S HN 0.325 nan 8.310 nan 0.000 0.457 261 R N 0.987 121.408 120.500 -0.131 0.000 2.075 261 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 261 R C 2.318 178.521 176.300 -0.162 0.000 1.126 261 R CA 1.270 57.287 56.100 -0.138 0.000 0.963 261 R CB -0.221 29.831 30.300 -0.413 0.000 0.858 261 R HN 0.515 nan 8.270 nan 0.000 0.435 262 E N 0.414 120.489 120.200 -0.208 0.000 2.106 262 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 262 E C 1.892 178.441 176.600 -0.085 0.000 0.984 262 E CA 0.881 57.179 56.400 -0.170 0.000 0.806 262 E CB 0.033 29.643 29.700 -0.150 0.000 0.750 262 E HN 0.388 nan 8.360 nan 0.000 0.458 263 E N 0.785 120.949 120.200 -0.059 0.000 2.106 263 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 263 E C 1.974 178.573 176.600 -0.002 0.000 0.984 263 E CA 0.952 57.334 56.400 -0.031 0.000 0.806 263 E CB -0.010 29.672 29.700 -0.031 0.000 0.750 263 E HN 0.201 nan 8.360 nan 0.000 0.458 264 A N 0.479 123.315 122.820 0.026 0.000 1.968 264 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 264 A C 2.414 180.016 177.584 0.030 0.000 1.169 264 A CA 0.995 53.061 52.037 0.049 0.000 0.638 264 A CB -0.979 18.072 19.000 0.085 0.000 0.812 264 A HN 0.552 nan 8.150 nan 0.000 0.446 265 C N -0.209 119.116 119.300 0.040 0.000 2.425 265 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 265 C C 2.590 177.575 174.990 -0.009 0.000 1.280 265 C CA 1.516 60.554 59.018 0.032 0.000 1.744 265 C CB -1.037 26.688 27.740 -0.024 0.000 1.989 265 C HN 0.752 nan 8.230 nan 0.000 0.491 266 E N 0.177 120.373 120.200 -0.007 0.000 2.072 266 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 266 E C 2.154 178.778 176.600 0.041 0.000 0.985 266 E CA 1.085 57.488 56.400 0.006 0.000 0.801 266 E CB -0.096 29.604 29.700 -0.000 0.000 0.750 266 E HN 0.621 nan 8.360 nan 0.000 0.452 267 K N 0.246 120.683 120.400 0.062 0.000 2.097 267 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 267 K C 2.216 178.877 176.600 0.102 0.000 1.050 267 K CA 1.184 57.574 56.287 0.172 0.000 0.938 267 K CB -0.070 32.519 32.500 0.148 0.000 0.718 267 K HN 0.235 nan 8.250 nan 0.000 0.442 268 I N 1.481 122.049 120.570 -0.003 0.000 2.226 268 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 268 I C 1.732 177.831 176.117 -0.030 0.000 1.100 268 I CA 1.417 62.674 61.300 -0.071 0.000 1.374 268 I CB -0.350 37.490 38.000 -0.266 0.000 1.057 268 I HN 0.263 nan 8.210 nan 0.000 0.413 269 N N 0.277 118.966 118.700 -0.019 0.000 2.142 269 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 269 N C 1.691 177.199 175.510 -0.004 0.000 1.023 269 N CA 0.979 54.031 53.050 0.004 0.000 0.852 269 N CB -0.016 38.471 38.487 0.001 0.000 0.998 269 N HN 0.377 nan 8.380 nan 0.000 0.424 270 E N 0.576 120.772 120.200 -0.006 0.000 2.106 270 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 270 E C 1.880 178.389 176.600 -0.152 0.000 0.984 270 E CA 0.655 57.045 56.400 -0.017 0.000 0.806 270 E CB 0.026 29.776 29.700 0.084 0.000 0.750 270 E HN 0.237 nan 8.360 nan 0.000 0.458 271 L N -0.425 120.606 121.223 -0.321 0.000 2.095 271 L HA -0.107 4.232 4.340 -0.000 0.000 0.204 271 L C 1.336 177.955 176.870 -0.419 0.000 1.080 271 L CA 1.626 56.086 54.840 -0.633 0.000 0.759 271 L CB -0.008 41.440 42.059 -1.018 0.000 0.914 271 L HN 0.055 nan 8.230 nan 0.000 0.439 272 Y N -0.142 120.145 120.300 -0.021 0.000 2.467 272 Y HA 0.500 5.050 4.550 -0.000 0.000 0.250 272 Y C 1.620 177.547 175.900 0.045 0.000 1.155 272 Y CA -0.468 57.667 58.100 0.058 0.000 1.249 272 Y CB -0.316 38.271 38.460 0.211 0.000 1.146 272 Y HN 0.178 nan 8.280 nan 0.000 0.524 273 G N 1.254 110.126 108.800 0.119 0.000 2.272 273 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 273 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 273 G C -0.132 174.813 174.900 0.076 0.000 1.067 273 G CA 0.286 45.432 45.100 0.077 0.000 0.902 273 G HN 0.293 nan 8.290 nan 0.000 0.500 274 L N -1.605 119.660 121.223 0.070 0.000 2.397 274 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 274 L C 1.051 177.926 176.870 0.008 0.000 1.040 274 L CA -1.017 53.838 54.840 0.025 0.000 0.800 274 L CB 1.047 43.095 42.059 -0.017 0.000 1.324 274 L HN 0.120 nan 8.230 nan 0.000 0.469 275 N N -1.154 117.544 118.700 -0.003 0.000 2.480 275 N HA 0.191 4.931 4.740 -0.000 0.000 0.281 275 N C -0.961 174.551 175.510 0.003 0.000 1.381 275 N CA -0.230 52.820 53.050 0.000 0.000 0.903 275 N CB 0.920 39.409 38.487 0.004 0.000 1.274 275 N HN 0.123 nan 8.380 nan 0.000 0.505 276 V N 1.202 121.117 119.914 0.001 0.000 2.740 276 V HA 0.083 4.203 4.120 -0.000 0.000 0.303 276 V C 0.423 176.536 176.094 0.031 0.000 1.054 276 V CA 0.276 62.600 62.300 0.040 0.000 1.106 276 V CB 0.712 32.559 31.823 0.039 0.000 0.957 276 V HN 0.248 nan 8.190 nan 0.000 0.486 277 K N 2.733 123.155 120.400 0.037 0.000 2.477 277 K HA 0.810 5.130 4.320 -0.000 0.000 0.255 277 K C -1.552 174.919 176.600 -0.216 0.000 0.952 277 K CA -0.738 55.505 56.287 -0.073 0.000 0.826 277 K CB 2.785 35.254 32.500 -0.053 0.000 1.331 277 K HN 0.410 nan 8.250 nan 0.000 0.437 278 V N 2.407 122.058 119.914 -0.438 0.000 2.841 278 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 278 V C -1.779 174.047 176.094 -0.446 0.000 1.090 278 V CA -0.339 61.491 62.300 -0.784 0.000 0.930 278 V CB 1.780 32.633 31.823 -1.616 0.000 1.014 278 V HN 0.896 nan 8.190 nan 0.000 0.425 279 K N 4.013 124.225 120.400 -0.312 0.000 2.571 279 K HA 0.511 4.831 4.320 -0.000 0.000 0.289 279 K C -1.537 175.061 176.600 -0.002 0.000 1.028 279 K CA -0.899 55.320 56.287 -0.113 0.000 0.895 279 K CB 1.258 33.742 32.500 -0.027 0.000 1.534 279 K HN 0.357 nan 8.250 nan 0.000 0.421 280 F N 1.840 121.857 119.950 0.112 0.000 2.495 280 F HA 0.222 4.749 4.527 -0.000 0.000 0.365 280 F C 2.063 177.873 175.800 0.016 0.000 1.090 280 F CA -0.051 57.973 58.000 0.040 0.000 1.235 280 F CB 1.060 40.072 39.000 0.020 0.000 1.119 280 F HN 0.623 nan 8.300 nan 0.000 0.562 281 R N 2.573 123.169 120.500 0.160 0.000 2.096 281 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 281 R C 0.088 176.484 176.300 0.159 0.000 1.127 281 R CA 0.956 57.134 56.100 0.129 0.000 0.968 281 R CB -0.146 30.215 30.300 0.102 0.000 0.861 281 R HN 0.623 nan 8.270 nan 0.000 0.440 282 Y N 0.760 121.097 120.300 0.062 0.000 2.316 282 Y HA 0.048 4.598 4.550 -0.000 0.000 0.331 282 Y C 0.387 176.301 175.900 0.023 0.000 1.083 282 Y CA -0.235 57.878 58.100 0.022 0.000 1.206 282 Y CB 1.321 39.769 38.460 -0.019 0.000 1.195 282 Y HN 0.053 nan 8.280 nan 0.000 0.497 283 D N 3.685 123.788 120.400 -0.496 0.000 2.999 283 D HA 0.313 4.952 4.640 -0.000 0.000 0.273 283 D C -0.349 175.677 176.300 -0.458 0.000 1.485 283 D CA 1.201 54.997 54.000 -0.340 0.000 1.101 283 D CB 0.383 41.064 40.800 -0.199 0.000 1.109 283 D HN 0.632 nan 8.370 nan 0.000 0.368 284 I N 0.000 120.267 120.570 -0.505 0.000 2.984 284 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 284 I CA 0.000 61.105 61.300 -0.326 0.000 1.566 284 I CB 0.000 37.890 38.000 -0.183 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494