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 3c8e_1_A DATA FIRST_RESID 5 DATA SEQUENCE TYQPAKVWTW DKSAGGAFAN INRPVSGPTH EKTLPVGKHP LQLYSLGTPN DATA SEQUENCE GQKVTIMLEE LLALGVTGAE YDAWLIRIGD GDQFSSGFVE VNPNSKIPAL DATA SEQUENCE RDHTHNPPIR VFESGSILLY LAEKFGYFLP QDLAKRTETM NWLFWLQGAA DATA SEQUENCE PFLGGGFGHF YHYAPVKIEY AINRFTMEAK RLLDVLDKQL AQHKFVAGDE DATA SEQUENCE YTIADMAIWP WFGNVVLGGV YDAAEFLDAG SYKHVQRWAK EVGERPAVKR DATA SEQUENCE GRIVNRTNGP LNEQLHERHD ASDFETNTED KRQG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.143 62.100 0.072 0.000 1.349 5 T CB 0.000 68.894 68.868 0.043 0.000 0.612 6 Y N 3.401 123.710 120.300 0.015 0.000 2.425 6 Y HA 0.517 5.068 4.550 0.001 0.000 0.331 6 Y C 0.254 176.167 175.900 0.022 0.000 1.157 6 Y CA 0.043 58.156 58.100 0.022 0.000 1.372 6 Y CB 0.676 39.155 38.460 0.030 0.000 1.253 6 Y HN 0.639 nan 8.280 nan 0.000 0.536 7 Q N 8.116 127.464 119.800 -0.753 0.000 2.321 7 Q HA 0.451 4.792 4.340 0.001 0.000 0.270 7 Q C -2.657 172.797 176.000 -0.910 0.000 1.032 7 Q CA -2.456 52.927 55.803 -0.699 0.000 0.784 7 Q CB 1.609 30.173 28.738 -0.290 0.000 1.264 7 Q HN 0.557 nan 8.270 nan 0.000 0.448 8 P HA 0.039 nan 4.420 nan 0.000 0.267 8 P C -0.994 176.243 177.300 -0.106 0.000 1.200 8 P CA 0.015 62.965 63.100 -0.250 0.000 0.772 8 P CB 0.595 32.289 31.700 -0.009 0.000 0.855 9 A N 2.901 125.726 122.820 0.008 0.000 2.429 9 A HA 0.004 4.325 4.320 0.001 0.000 0.242 9 A C 1.470 179.078 177.584 0.040 0.000 1.088 9 A CA 0.158 52.208 52.037 0.020 0.000 0.784 9 A CB 0.009 19.032 19.000 0.038 0.000 1.038 9 A HN 0.575 nan 8.150 nan 0.000 0.501 10 K N -0.729 119.688 120.400 0.028 0.000 2.103 10 K HA -0.030 4.290 4.320 0.001 0.000 0.207 10 K C -0.239 176.401 176.600 0.067 0.000 1.048 10 K CA 1.316 57.624 56.287 0.036 0.000 0.930 10 K CB -0.163 32.350 32.500 0.022 0.000 0.716 10 K HN 0.438 nan 8.250 nan 0.000 0.444 11 V N 0.486 120.450 119.914 0.083 0.000 2.525 11 V HA 0.136 4.257 4.120 0.001 0.000 0.299 11 V C -1.104 175.097 176.094 0.178 0.000 1.034 11 V CA -1.069 61.304 62.300 0.123 0.000 0.863 11 V CB 1.353 33.228 31.823 0.086 0.000 0.999 11 V HN 0.252 nan 8.190 nan 0.000 0.423 12 W N 5.301 126.626 121.300 0.042 0.000 2.210 12 W HA 0.505 5.165 4.660 0.001 0.000 0.330 12 W C 0.557 177.120 176.519 0.073 0.000 1.334 12 W CA 0.508 57.890 57.345 0.061 0.000 1.227 12 W CB 0.990 30.483 29.460 0.055 0.000 1.178 12 W HN 0.720 nan 8.180 nan 0.000 0.560 13 T N 3.171 117.341 114.554 -0.640 0.000 2.916 13 T HA 0.327 4.677 4.350 0.001 0.000 0.292 13 T C -1.409 172.519 174.700 -1.287 0.000 1.055 13 T CA -0.820 60.879 62.100 -0.668 0.000 1.009 13 T CB 1.148 69.846 68.868 -0.284 0.000 1.118 13 T HN 0.491 nan 8.240 nan 0.000 0.497 14 W N 3.044 123.737 121.300 -1.012 0.000 2.358 14 W HA 0.458 5.119 4.660 0.001 0.000 0.307 14 W C -0.666 175.630 176.519 -0.373 0.000 1.203 14 W CA -1.008 55.895 57.345 -0.737 0.000 1.279 14 W CB 0.302 29.620 29.460 -0.237 0.000 1.264 14 W HN 0.764 nan 8.180 nan 0.000 0.474 15 D N 5.229 125.560 120.400 -0.116 0.000 2.411 15 D HA 0.094 4.735 4.640 0.001 0.000 0.225 15 D C 0.832 176.962 176.300 -0.282 0.000 1.156 15 D CA 0.132 54.017 54.000 -0.190 0.000 0.874 15 D CB 0.747 41.493 40.800 -0.089 0.000 1.034 15 D HN 0.460 nan 8.370 nan 0.000 0.502 16 K N 1.082 121.139 120.400 -0.573 0.000 2.439 16 K HA -0.064 4.256 4.320 0.001 0.000 0.197 16 K C 1.573 178.012 176.600 -0.268 0.000 1.041 16 K CA 0.665 56.574 56.287 -0.631 0.000 0.970 16 K CB 0.181 32.214 32.500 -0.778 0.000 0.773 16 K HN 0.361 nan 8.250 nan 0.000 0.479 17 S N -0.134 115.452 115.700 -0.191 0.000 2.558 17 S HA 0.123 4.594 4.470 0.001 0.000 0.217 17 S C 1.980 176.548 174.600 -0.053 0.000 0.975 17 S CA 0.296 58.431 58.200 -0.109 0.000 0.912 17 S CB 0.302 63.442 63.200 -0.099 0.000 0.776 17 S HN 0.225 nan 8.310 nan 0.000 0.526 18 A N 1.678 124.484 122.820 -0.024 0.000 2.019 18 A HA 0.442 4.763 4.320 0.001 0.000 0.219 18 A C 1.780 179.380 177.584 0.025 0.000 1.164 18 A CA 1.028 53.076 52.037 0.018 0.000 0.644 18 A CB -1.563 17.479 19.000 0.069 0.000 0.805 18 A HN 1.547 nan 8.150 nan 0.000 0.449 19 G N -1.902 106.916 108.800 0.030 0.000 2.601 19 G HA2 0.312 4.273 3.960 0.001 0.000 0.261 19 G HA3 0.312 4.273 3.960 0.001 0.000 0.261 19 G C 1.100 176.025 174.900 0.042 0.000 1.289 19 G CA 0.490 45.606 45.100 0.027 0.000 0.920 19 G HN 2.600 nan 8.290 nan 0.000 0.571 20 G N -2.150 106.657 108.800 0.013 0.000 2.549 20 G HA2 0.487 4.448 3.960 0.001 0.000 0.404 20 G HA3 0.487 4.448 3.960 0.001 0.000 0.404 20 G C 0.364 175.254 174.900 -0.017 0.000 1.292 20 G CA 0.998 46.101 45.100 0.005 0.000 0.935 20 G HN 2.676 nan 8.290 nan 0.000 0.512 21 A N -1.161 121.642 122.820 -0.029 0.000 2.488 21 A HA 0.676 4.997 4.320 0.001 0.000 0.249 21 A C 0.888 178.442 177.584 -0.049 0.000 1.083 21 A CA 1.238 53.170 52.037 -0.175 0.000 0.768 21 A CB -0.556 18.334 19.000 -0.184 0.000 1.017 21 A HN 2.044 nan 8.150 nan 0.000 0.496 22 F N -0.317 119.610 119.950 -0.039 0.000 3.006 22 F HA -0.344 4.184 4.527 0.001 0.000 0.289 22 F C 1.855 177.671 175.800 0.026 0.000 0.772 22 F CA 0.699 58.683 58.000 -0.027 0.000 1.162 22 F CB -1.947 37.008 39.000 -0.075 0.000 1.382 22 F HN 0.753 nan 8.300 nan 0.000 0.406 23 A N 0.062 122.965 122.820 0.137 0.000 1.958 23 A HA -0.262 4.059 4.320 0.001 0.000 0.221 23 A C 2.115 179.792 177.584 0.154 0.000 1.178 23 A CA 2.365 54.485 52.037 0.140 0.000 0.642 23 A CB -0.415 18.631 19.000 0.077 0.000 0.816 23 A HN 0.509 nan 8.150 nan 0.000 0.453 24 N N -0.564 118.212 118.700 0.126 0.000 2.398 24 N HA 0.075 4.816 4.740 0.001 0.000 0.188 24 N C 1.309 176.907 175.510 0.148 0.000 1.122 24 N CA 1.265 54.384 53.050 0.116 0.000 0.866 24 N CB 0.043 38.576 38.487 0.076 0.000 0.970 24 N HN 0.848 nan 8.380 nan 0.000 0.462 25 I N -4.015 116.672 120.570 0.195 0.000 4.244 25 I HA 0.281 4.452 4.170 0.001 0.000 0.318 25 I C -0.338 175.852 176.117 0.121 0.000 1.282 25 I CA -0.302 61.128 61.300 0.216 0.000 1.276 25 I CB 0.040 38.258 38.000 0.364 0.000 1.183 25 I HN -0.291 nan 8.210 nan 0.000 0.431 26 N N 3.827 122.604 118.700 0.128 0.000 2.497 26 N HA 0.400 5.141 4.740 0.001 0.000 0.271 26 N C -0.719 174.760 175.510 -0.052 0.000 1.142 26 N CA 0.163 53.232 53.050 0.032 0.000 0.965 26 N CB 0.793 39.303 38.487 0.040 0.000 1.077 26 N HN 0.368 nan 8.380 nan 0.000 0.462 27 R N 1.360 121.713 120.500 -0.246 0.000 2.774 27 R HA 0.372 4.713 4.340 0.001 0.000 0.272 27 R C -1.861 174.092 176.300 -0.578 0.000 1.000 27 R CA -1.292 54.455 56.100 -0.588 0.000 0.906 27 R CB 1.640 31.664 30.300 -0.460 0.000 1.227 27 R HN 0.364 nan 8.270 nan 0.000 0.468 28 P HA 0.067 nan 4.420 nan 0.000 0.249 28 P C -0.295 176.846 177.300 -0.265 0.000 1.229 28 P CA 0.404 63.244 63.100 -0.433 0.000 0.788 28 P CB 0.483 32.011 31.700 -0.288 0.000 1.072 29 V N -0.179 119.572 119.914 -0.271 0.000 2.914 29 V HA 0.466 4.587 4.120 0.001 0.000 0.314 29 V C 0.458 176.471 176.094 -0.135 0.000 1.084 29 V CA -0.661 61.551 62.300 -0.147 0.000 0.963 29 V CB 1.957 33.726 31.823 -0.090 0.000 1.025 29 V HN 0.141 nan 8.190 nan 0.000 0.432 30 S N 1.154 116.810 115.700 -0.073 0.000 2.766 30 S HA 1.014 5.485 4.470 0.001 0.000 0.307 30 S C 0.060 174.654 174.600 -0.011 0.000 1.121 30 S CA -0.007 58.175 58.200 -0.029 0.000 0.980 30 S CB 1.728 64.925 63.200 -0.006 0.000 1.159 30 S HN 2.524 nan 8.310 nan 0.000 0.546 31 G N 0.091 108.917 108.800 0.044 0.000 2.541 31 G HA2 0.133 4.094 3.960 0.001 0.000 0.686 31 G HA3 0.133 4.094 3.960 0.001 0.000 0.686 31 G C -3.454 171.495 174.900 0.082 0.000 1.286 31 G CA -0.630 44.496 45.100 0.043 0.000 0.894 31 G HN 0.770 nan 8.290 nan 0.000 0.575 32 P HA 0.266 nan 4.420 nan 0.000 0.271 32 P C 0.898 178.229 177.300 0.052 0.000 1.216 32 P CA 0.686 63.817 63.100 0.051 0.000 0.776 32 P CB 0.997 32.690 31.700 -0.011 0.000 0.881 33 T N -2.540 112.075 114.554 0.102 0.000 3.001 33 T HA 0.121 4.472 4.350 0.001 0.000 0.251 33 T C 0.625 175.468 174.700 0.239 0.000 1.040 33 T CA 0.177 62.372 62.100 0.159 0.000 0.985 33 T CB -0.407 68.591 68.868 0.217 0.000 1.011 33 T HN 0.719 nan 8.240 nan 0.000 0.509 34 H N -1.079 118.030 119.070 0.065 0.000 3.024 34 H HA 0.493 5.049 4.556 0.001 0.000 0.324 34 H C -1.950 173.402 175.328 0.041 0.000 1.347 34 H CA -0.768 55.308 56.048 0.047 0.000 1.182 34 H CB 1.133 30.925 29.762 0.049 0.000 1.889 34 H HN 0.233 nan 8.280 nan 0.000 0.528 35 E N 1.705 121.953 120.200 0.081 0.000 2.146 35 E HA 0.412 4.763 4.350 0.001 0.000 0.282 35 E C -1.112 175.511 176.600 0.038 0.000 0.989 35 E CA -0.603 55.802 56.400 0.009 0.000 0.799 35 E CB 1.012 30.724 29.700 0.020 0.000 1.088 35 E HN 0.547 nan 8.360 nan 0.000 0.397 36 K N 2.814 123.203 120.400 -0.018 0.000 2.570 36 K HA 0.171 4.492 4.320 0.001 0.000 0.256 36 K C -1.284 175.291 176.600 -0.040 0.000 0.939 36 K CA -0.591 55.701 56.287 0.008 0.000 0.833 36 K CB 1.519 34.063 32.500 0.074 0.000 1.318 36 K HN 0.610 nan 8.250 nan 0.000 0.433 37 T N 1.263 115.790 114.554 -0.044 0.000 2.909 37 T HA 0.423 4.774 4.350 0.001 0.000 0.289 37 T C 0.498 175.132 174.700 -0.110 0.000 1.005 37 T CA -0.869 61.185 62.100 -0.076 0.000 1.084 37 T CB 0.518 69.348 68.868 -0.063 0.000 0.975 37 T HN 0.375 nan 8.240 nan 0.000 0.509 38 L N 3.600 124.722 121.223 -0.168 0.000 2.439 38 L HA 0.370 4.711 4.340 0.001 0.000 0.269 38 L C -1.482 175.241 176.870 -0.245 0.000 1.179 38 L CA -2.010 52.687 54.840 -0.238 0.000 0.828 38 L CB 0.030 41.791 42.059 -0.497 0.000 1.106 38 L HN 0.575 nan 8.230 nan 0.000 0.467 39 P HA 0.227 nan 4.420 nan 0.000 0.274 39 P C -1.032 175.897 177.300 -0.620 0.000 1.231 39 P CA -0.257 62.438 63.100 -0.676 0.000 0.790 39 P CB 1.530 32.400 31.700 -1.383 0.000 0.951 40 V N 1.054 120.779 119.914 -0.316 0.000 2.686 40 V HA 0.603 4.723 4.120 0.001 0.000 0.306 40 V C 0.756 176.956 176.094 0.176 0.000 1.065 40 V CA -0.406 61.885 62.300 -0.016 0.000 0.894 40 V CB 1.820 33.618 31.823 -0.041 0.000 1.004 40 V HN 0.888 nan 8.190 nan 0.000 0.424 41 G N 2.627 111.675 108.800 0.413 0.000 2.702 41 G HA2 0.431 4.391 3.960 0.001 0.000 0.254 41 G HA3 0.431 4.391 3.960 0.001 0.000 0.254 41 G C 0.534 175.478 174.900 0.073 0.000 1.380 41 G CA -0.015 45.281 45.100 0.326 0.000 1.042 41 G HN 0.795 nan 8.290 nan 0.000 0.557 42 K N -1.071 119.284 120.400 -0.074 0.000 2.379 42 K HA 0.135 4.456 4.320 0.001 0.000 0.194 42 K C 0.156 176.650 176.600 -0.177 0.000 1.031 42 K CA 0.066 56.253 56.287 -0.167 0.000 1.037 42 K CB -0.028 32.312 32.500 -0.266 0.000 0.824 42 K HN 0.369 nan 8.250 nan 0.000 0.516 43 H N 1.801 120.909 119.070 0.063 0.000 2.551 43 H HA 0.088 4.645 4.556 0.001 0.000 0.358 43 H C -1.629 173.767 175.328 0.113 0.000 1.151 43 H CA -2.015 54.078 56.048 0.075 0.000 1.374 43 H CB 0.975 30.770 29.762 0.054 0.000 1.473 43 H HN -0.036 nan 8.280 nan 0.000 0.574 44 P HA -0.053 nan 4.420 nan 0.000 0.219 44 P C 0.334 177.825 177.300 0.319 0.000 1.150 44 P CA 1.058 64.322 63.100 0.273 0.000 0.814 44 P CB 0.685 32.546 31.700 0.269 0.000 0.787 45 L N 0.703 122.120 121.223 0.323 0.000 2.282 45 L HA 0.319 4.660 4.340 0.001 0.000 0.288 45 L C 0.328 177.370 176.870 0.286 0.000 1.033 45 L CA -0.617 54.417 54.840 0.323 0.000 0.807 45 L CB 1.317 43.565 42.059 0.316 0.000 1.209 45 L HN -0.174 nan 8.230 nan 0.000 0.423 46 Q N 4.204 124.174 119.800 0.284 0.000 2.348 46 Q HA 0.474 4.815 4.340 0.001 0.000 0.265 46 Q C -1.032 174.982 176.000 0.024 0.000 0.998 46 Q CA -0.653 55.261 55.803 0.185 0.000 0.831 46 Q CB 2.848 31.756 28.738 0.283 0.000 1.251 46 Q HN 0.404 nan 8.270 nan 0.000 0.456 47 L N 3.036 124.195 121.223 -0.107 0.000 2.329 47 L HA 0.500 4.841 4.340 0.001 0.000 0.279 47 L C -1.677 175.028 176.870 -0.275 0.000 1.014 47 L CA -0.525 54.261 54.840 -0.090 0.000 0.814 47 L CB 1.037 43.104 42.059 0.014 0.000 1.257 47 L HN 0.395 nan 8.230 nan 0.000 0.424 48 Y N 3.925 124.409 120.300 0.308 0.000 2.363 48 Y HA 0.727 5.277 4.550 0.001 0.000 0.325 48 Y C 0.200 176.301 175.900 0.335 0.000 0.984 48 Y CA -0.285 58.042 58.100 0.378 0.000 1.248 48 Y CB 1.807 40.514 38.460 0.412 0.000 1.116 48 Y HN 0.710 nan 8.280 nan 0.000 0.470 49 S N 2.612 118.497 115.700 0.309 0.000 2.661 49 S HA 0.792 5.263 4.470 0.001 0.000 0.268 49 S C -2.497 172.160 174.600 0.095 0.000 1.162 49 S CA -0.526 57.785 58.200 0.186 0.000 0.817 49 S CB 1.336 64.617 63.200 0.135 0.000 1.141 49 S HN 0.484 nan 8.310 nan 0.000 0.477 50 L N 1.081 122.332 121.223 0.046 0.000 2.434 50 L HA 0.798 5.139 4.340 0.001 0.000 0.260 50 L C 0.593 177.459 176.870 -0.007 0.000 0.983 50 L CA 0.050 54.891 54.840 0.003 0.000 0.820 50 L CB 1.652 43.697 42.059 -0.023 0.000 1.361 50 L HN 0.821 nan 8.230 nan 0.000 0.410 51 G N 1.480 110.269 108.800 -0.019 0.000 3.397 51 G HA2 0.195 4.156 3.960 0.001 0.000 0.248 51 G HA3 0.195 4.156 3.960 0.001 0.000 0.248 51 G C 0.425 175.289 174.900 -0.060 0.000 1.284 51 G CA 0.400 45.487 45.100 -0.021 0.000 1.570 51 G HN 0.800 nan 8.290 nan 0.000 0.587 52 T N -2.502 112.005 114.554 -0.079 0.000 2.729 52 T HA 0.281 4.631 4.350 0.001 0.000 0.298 52 T C -1.206 173.346 174.700 -0.246 0.000 1.013 52 T CA -1.231 60.776 62.100 -0.155 0.000 0.957 52 T CB 1.436 70.232 68.868 -0.120 0.000 1.130 52 T HN -0.115 nan 8.240 nan 0.000 0.526 53 P HA -0.050 nan 4.420 nan 0.000 0.218 53 P C 1.338 178.435 177.300 -0.338 0.000 1.148 53 P CA 0.871 63.569 63.100 -0.670 0.000 0.822 53 P CB -0.047 30.618 31.700 -1.725 0.000 0.784 54 N N -0.948 117.657 118.700 -0.159 0.000 2.300 54 N HA -0.042 4.699 4.740 0.001 0.000 0.179 54 N C 1.949 177.488 175.510 0.047 0.000 1.016 54 N CA 1.463 54.553 53.050 0.065 0.000 0.876 54 N CB -0.968 37.621 38.487 0.170 0.000 0.979 54 N HN 0.162 nan 8.380 nan 0.000 0.432 55 G N 1.002 109.808 108.800 0.010 0.000 2.403 55 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 55 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 55 G C 1.481 176.388 174.900 0.011 0.000 1.154 55 G CA 0.276 45.389 45.100 0.023 0.000 0.784 55 G HN 0.316 nan 8.290 nan 0.000 0.538 56 Q N 0.250 120.047 119.800 -0.004 0.000 2.170 56 Q HA -0.075 4.266 4.340 0.001 0.000 0.203 56 Q C 2.527 178.553 176.000 0.044 0.000 0.976 56 Q CA 1.215 57.033 55.803 0.026 0.000 0.858 56 Q CB -0.117 28.648 28.738 0.045 0.000 0.907 56 Q HN 0.443 nan 8.270 nan 0.000 0.433 57 K N -0.067 120.368 120.400 0.058 0.000 2.044 57 K HA -0.161 4.160 4.320 0.001 0.000 0.210 57 K C 2.036 178.646 176.600 0.016 0.000 1.049 57 K CA 1.599 57.931 56.287 0.075 0.000 0.927 57 K CB -0.140 32.426 32.500 0.110 0.000 0.713 57 K HN 0.039 nan 8.250 nan 0.000 0.443 58 V N 1.339 121.256 119.914 0.005 0.000 2.407 58 V HA -0.196 3.925 4.120 0.001 0.000 0.245 58 V C 2.516 178.541 176.094 -0.115 0.000 1.041 58 V CA 2.198 64.478 62.300 -0.034 0.000 1.040 58 V CB -0.675 31.141 31.823 -0.012 0.000 0.671 58 V HN 0.552 nan 8.190 nan 0.000 0.455 59 T N -1.693 112.797 114.554 -0.107 0.000 2.951 59 T HA -0.023 4.328 4.350 0.001 0.000 0.268 59 T C 1.831 176.458 174.700 -0.121 0.000 1.073 59 T CA 1.066 63.065 62.100 -0.168 0.000 1.134 59 T CB -0.393 68.439 68.868 -0.060 0.000 0.884 59 T HN 0.359 nan 8.240 nan 0.000 0.479 60 I N 0.663 121.186 120.570 -0.079 0.000 2.163 60 I HA -0.153 4.017 4.170 0.001 0.000 0.243 60 I C 2.681 178.699 176.117 -0.165 0.000 1.085 60 I CA 1.729 62.964 61.300 -0.108 0.000 1.347 60 I CB -0.436 37.514 38.000 -0.083 0.000 1.044 60 I HN 0.240 nan 8.210 nan 0.000 0.408 61 M N 1.032 120.534 119.600 -0.164 0.000 2.080 61 M HA -0.217 4.264 4.480 0.001 0.000 0.260 61 M C 2.094 178.298 176.300 -0.161 0.000 1.068 61 M CA 1.983 57.164 55.300 -0.199 0.000 1.109 61 M CB -0.574 31.962 32.600 -0.106 0.000 1.342 61 M HN 0.108 nan 8.290 nan 0.000 0.405 62 L N -0.468 120.641 121.223 -0.190 0.000 2.046 62 L HA -0.199 4.142 4.340 0.001 0.000 0.208 62 L C 2.503 179.303 176.870 -0.117 0.000 1.077 62 L CA 1.220 55.924 54.840 -0.226 0.000 0.747 62 L CB -0.954 40.728 42.059 -0.630 0.000 0.896 62 L HN 0.301 nan 8.230 nan 0.000 0.432 63 E N -0.084 120.054 120.200 -0.102 0.000 2.150 63 E HA -0.176 4.174 4.350 0.001 0.000 0.193 63 E C 2.122 178.661 176.600 -0.102 0.000 0.985 63 E CA 0.819 57.182 56.400 -0.062 0.000 0.814 63 E CB -0.065 29.580 29.700 -0.091 0.000 0.752 63 E HN 0.467 nan 8.360 nan 0.000 0.466 64 E N 0.619 120.736 120.200 -0.140 0.000 2.072 64 E HA -0.099 4.252 4.350 0.001 0.000 0.191 64 E C 2.414 179.036 176.600 0.037 0.000 0.985 64 E CA 0.438 56.763 56.400 -0.125 0.000 0.801 64 E CB -0.179 29.267 29.700 -0.422 0.000 0.750 64 E HN 0.283 nan 8.360 nan 0.000 0.452 65 L N 0.494 121.736 121.223 0.032 0.000 2.056 65 L HA -0.162 4.178 4.340 0.001 0.000 0.207 65 L C 2.609 179.420 176.870 -0.098 0.000 1.078 65 L CA 0.810 55.659 54.840 0.015 0.000 0.749 65 L CB -0.456 41.553 42.059 -0.083 0.000 0.901 65 L HN 0.089 nan 8.230 nan 0.000 0.433 66 L N -0.334 120.839 121.223 -0.083 0.000 2.131 66 L HA -0.198 4.143 4.340 0.001 0.000 0.210 66 L C 2.808 179.624 176.870 -0.089 0.000 1.092 66 L CA 1.058 55.849 54.840 -0.081 0.000 0.759 66 L CB -0.747 41.290 42.059 -0.037 0.000 0.903 66 L HN 0.255 nan 8.230 nan 0.000 0.435 67 A N -0.160 122.608 122.820 -0.086 0.000 2.015 67 A HA -0.083 4.238 4.320 0.001 0.000 0.219 67 A C 2.036 179.559 177.584 -0.103 0.000 1.163 67 A CA 1.091 53.073 52.037 -0.092 0.000 0.646 67 A CB -0.497 18.450 19.000 -0.089 0.000 0.806 67 A HN 0.423 nan 8.150 nan 0.000 0.448 68 L N -1.023 120.119 121.223 -0.135 0.000 2.612 68 L HA 0.217 4.557 4.340 0.001 0.000 0.230 68 L C 1.500 178.260 176.870 -0.183 0.000 1.140 68 L CA 0.430 55.139 54.840 -0.218 0.000 0.896 68 L CB -0.266 41.521 42.059 -0.453 0.000 1.065 68 L HN 0.548 nan 8.230 nan 0.000 0.447 69 G N 0.217 108.940 108.800 -0.128 0.000 2.147 69 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 69 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 69 G C 0.215 175.065 174.900 -0.083 0.000 1.005 69 G CA 0.013 45.060 45.100 -0.088 0.000 0.713 69 G HN 0.123 nan 8.290 nan 0.000 0.515 70 V N 2.365 122.201 119.914 -0.131 0.000 2.364 70 V HA 0.235 4.356 4.120 0.001 0.000 0.252 70 V C 2.104 178.105 176.094 -0.154 0.000 1.075 70 V CA 1.009 63.214 62.300 -0.158 0.000 1.033 70 V CB -0.018 31.624 31.823 -0.301 0.000 1.116 70 V HN 0.712 nan 8.190 nan 0.000 0.488 71 T N 1.387 115.908 114.554 -0.056 0.000 2.833 71 T HA -0.118 4.233 4.350 0.001 0.000 0.269 71 T C 1.919 176.629 174.700 0.017 0.000 1.054 71 T CA 1.292 63.386 62.100 -0.010 0.000 1.135 71 T CB -0.234 68.653 68.868 0.032 0.000 0.869 71 T HN 0.649 nan 8.240 nan 0.000 0.466 72 G N 0.569 109.390 108.800 0.036 0.000 2.679 72 G HA2 0.290 4.250 3.960 0.001 0.000 0.212 72 G HA3 0.290 4.250 3.960 0.001 0.000 0.212 72 G C 1.492 176.481 174.900 0.148 0.000 1.137 72 G CA 0.334 45.556 45.100 0.203 0.000 0.787 72 G HN 0.737 nan 8.290 nan 0.000 0.534 73 A N 0.012 122.711 122.820 -0.203 0.000 2.251 73 A HA 0.267 4.588 4.320 0.001 0.000 0.209 73 A C 0.995 178.633 177.584 0.090 0.000 1.187 73 A CA -0.080 51.874 52.037 -0.138 0.000 0.823 73 A CB 0.016 18.795 19.000 -0.369 0.000 0.846 73 A HN 0.235 nan 8.150 nan 0.000 0.486 74 E N 0.252 120.480 120.200 0.047 0.000 2.442 74 E HA 0.232 4.583 4.350 0.001 0.000 0.262 74 E C -0.835 175.779 176.600 0.024 0.000 1.004 74 E CA 0.655 57.006 56.400 -0.081 0.000 0.928 74 E CB 0.150 29.740 29.700 -0.184 0.000 0.937 74 E HN 0.604 nan 8.360 nan 0.000 0.446 75 Y N -1.275 118.836 120.300 -0.316 0.000 2.571 75 Y HA 0.446 4.997 4.550 0.001 0.000 0.341 75 Y C -0.896 174.930 175.900 -0.123 0.000 1.076 75 Y CA -1.250 56.788 58.100 -0.102 0.000 1.029 75 Y CB 1.460 39.882 38.460 -0.063 0.000 1.308 75 Y HN 0.101 nan 8.280 nan 0.000 0.461 76 D N 2.255 122.690 120.400 0.058 0.000 2.349 76 D HA 0.494 5.135 4.640 0.001 0.000 0.232 76 D C -1.000 175.087 176.300 -0.355 0.000 1.071 76 D CA -0.257 53.599 54.000 -0.239 0.000 0.832 76 D CB 1.987 42.744 40.800 -0.073 0.000 1.086 76 D HN 0.821 nan 8.370 nan 0.000 0.504 77 A N 3.606 126.117 122.820 -0.516 0.000 2.273 77 A HA 0.409 4.729 4.320 0.001 0.000 0.320 77 A C -0.906 176.399 177.584 -0.464 0.000 1.358 77 A CA -0.745 51.124 52.037 -0.280 0.000 0.910 77 A CB 0.187 19.191 19.000 0.007 0.000 1.159 77 A HN 0.487 nan 8.150 nan 0.000 0.526 78 W N 2.103 123.340 121.300 -0.104 0.000 2.365 78 W HA 0.508 5.169 4.660 0.001 0.000 0.316 78 W C 0.089 176.652 176.519 0.073 0.000 1.164 78 W CA -0.595 56.768 57.345 0.031 0.000 1.204 78 W CB 1.071 30.595 29.460 0.107 0.000 1.213 78 W HN 0.536 nan 8.180 nan 0.000 0.539 79 L N 5.490 126.895 121.223 0.303 0.000 2.319 79 L HA 0.400 4.740 4.340 0.001 0.000 0.280 79 L C -0.600 176.379 176.870 0.183 0.000 1.099 79 L CA -0.054 54.891 54.840 0.174 0.000 0.828 79 L CB 0.012 42.132 42.059 0.101 0.000 1.150 79 L HN 0.243 nan 8.230 nan 0.000 0.442 80 I N 6.243 126.880 120.570 0.110 0.000 2.390 80 I HA 0.321 4.492 4.170 0.001 0.000 0.283 80 I C -0.006 176.079 176.117 -0.053 0.000 1.016 80 I CA -0.383 60.929 61.300 0.020 0.000 1.151 80 I CB 1.139 39.117 38.000 -0.036 0.000 1.293 80 I HN 0.589 nan 8.210 nan 0.000 0.458 81 R N 6.273 126.747 120.500 -0.044 0.000 2.272 81 R HA 0.241 4.581 4.340 0.001 0.000 0.334 81 R C 1.524 177.781 176.300 -0.072 0.000 1.117 81 R CA -0.150 55.923 56.100 -0.045 0.000 0.966 81 R CB 0.835 31.125 30.300 -0.017 0.000 1.049 81 R HN 0.676 nan 8.270 nan 0.000 0.477 82 I N -0.177 120.341 120.570 -0.087 0.000 2.546 82 I HA -0.003 4.167 4.170 0.001 0.000 0.255 82 I C 1.726 177.847 176.117 0.006 0.000 1.163 82 I CA 1.308 62.535 61.300 -0.121 0.000 1.457 82 I CB -0.190 37.716 38.000 -0.156 0.000 1.092 82 I HN 0.506 nan 8.210 nan 0.000 0.434 83 G N 1.090 109.929 108.800 0.066 0.000 2.448 83 G HA2 -0.187 3.773 3.960 0.001 0.000 0.219 83 G HA3 -0.187 3.773 3.960 0.001 0.000 0.219 83 G C 0.987 175.941 174.900 0.091 0.000 1.127 83 G CA 0.915 46.087 45.100 0.121 0.000 0.766 83 G HN 0.416 nan 8.290 nan 0.000 0.552 84 D N -0.349 120.083 120.400 0.054 0.000 2.349 84 D HA 0.220 4.861 4.640 0.001 0.000 0.214 84 D C 1.857 178.203 176.300 0.077 0.000 1.063 84 D CA 0.667 54.696 54.000 0.048 0.000 0.847 84 D CB 0.115 40.927 40.800 0.019 0.000 0.933 84 D HN 0.320 nan 8.370 nan 0.000 0.513 85 G N 1.677 110.541 108.800 0.107 0.000 2.147 85 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 85 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 85 G C 0.680 175.660 174.900 0.133 0.000 1.005 85 G CA 0.332 45.573 45.100 0.235 0.000 0.713 85 G HN 0.173 nan 8.290 nan 0.000 0.515 86 D N 0.417 120.802 120.400 -0.026 0.000 2.265 86 D HA -0.092 4.549 4.640 0.001 0.000 0.208 86 D C 2.576 178.681 176.300 -0.326 0.000 0.977 86 D CA 1.418 55.389 54.000 -0.049 0.000 0.871 86 D CB -0.001 40.754 40.800 -0.075 0.000 0.925 86 D HN 0.765 nan 8.370 nan 0.000 0.485 87 Q N -0.053 119.333 119.800 -0.690 0.000 2.472 87 Q HA -0.095 4.246 4.340 0.001 0.000 0.208 87 Q C 0.472 176.006 176.000 -0.776 0.000 0.958 87 Q CA 0.599 55.692 55.803 -1.183 0.000 0.932 87 Q CB -0.431 27.550 28.738 -1.261 0.000 1.007 87 Q HN 0.291 nan 8.270 nan 0.000 0.508 88 F N 1.829 121.740 119.950 -0.066 0.000 2.708 88 F HA 0.265 4.793 4.527 0.001 0.000 0.300 88 F C 0.718 176.383 175.800 -0.226 0.000 1.118 88 F CA -0.791 57.189 58.000 -0.035 0.000 1.307 88 F CB 0.165 39.185 39.000 0.033 0.000 0.986 88 F HN -0.027 nan 8.300 nan 0.000 0.522 89 S N -0.525 115.037 115.700 -0.229 0.000 2.603 89 S HA 0.146 4.617 4.470 0.001 0.000 0.268 89 S C 1.555 176.026 174.600 -0.215 0.000 1.317 89 S CA -0.029 57.837 58.200 -0.556 0.000 1.012 89 S CB 1.407 64.421 63.200 -0.310 0.000 0.926 89 S HN 0.317 nan 8.310 nan 0.000 0.539 90 S N 2.250 117.822 115.700 -0.213 0.000 2.374 90 S HA -0.091 4.380 4.470 0.001 0.000 0.227 90 S C 1.997 176.537 174.600 -0.101 0.000 1.037 90 S CA 1.123 59.257 58.200 -0.109 0.000 1.024 90 S CB -1.712 61.438 63.200 -0.084 0.000 0.861 90 S HN 1.087 nan 8.310 nan 0.000 0.456 91 G N 0.449 109.183 108.800 -0.110 0.000 2.418 91 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 91 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 91 G C 1.212 176.001 174.900 -0.184 0.000 1.158 91 G CA 0.756 45.770 45.100 -0.143 0.000 0.771 91 G HN 0.516 nan 8.290 nan 0.000 0.545 92 F N 1.014 120.825 119.950 -0.232 0.000 2.146 92 F HA -0.023 4.504 4.527 0.001 0.000 0.298 92 F C 2.706 178.385 175.800 -0.201 0.000 1.096 92 F CA 1.030 58.889 58.000 -0.235 0.000 1.275 92 F CB -0.065 38.813 39.000 -0.202 0.000 1.008 92 F HN -0.008 nan 8.300 nan 0.000 0.480 93 V N 0.283 120.182 119.914 -0.025 0.000 2.469 93 V HA -0.309 3.812 4.120 0.001 0.000 0.251 93 V C 2.066 178.040 176.094 -0.200 0.000 1.064 93 V CA 2.238 64.488 62.300 -0.083 0.000 1.066 93 V CB -0.663 31.149 31.823 -0.017 0.000 0.667 93 V HN 0.354 nan 8.190 nan 0.000 0.461 94 E N -0.436 119.643 120.200 -0.201 0.000 2.204 94 E HA -0.131 4.219 4.350 0.001 0.000 0.194 94 E C 2.068 178.522 176.600 -0.244 0.000 0.989 94 E CA 1.171 57.457 56.400 -0.190 0.000 0.824 94 E CB 0.008 29.616 29.700 -0.152 0.000 0.756 94 E HN 0.508 nan 8.360 nan 0.000 0.477 95 V N 0.657 120.341 119.914 -0.382 0.000 2.878 95 V HA 0.002 4.123 4.120 0.001 0.000 0.250 95 V C 0.554 176.404 176.094 -0.407 0.000 1.075 95 V CA 0.499 62.575 62.300 -0.374 0.000 1.096 95 V CB -0.034 31.494 31.823 -0.492 0.000 0.724 95 V HN 0.170 nan 8.190 nan 0.000 0.467 96 N N 0.224 118.554 118.700 -0.617 0.000 2.571 96 N HA 0.258 4.999 4.740 0.001 0.000 0.286 96 N C -2.312 172.868 175.510 -0.550 0.000 1.138 96 N CA -1.680 50.930 53.050 -0.734 0.000 0.859 96 N CB 2.260 40.420 38.487 -0.546 0.000 1.414 96 N HN -0.082 nan 8.380 nan 0.000 0.529 97 P HA -0.033 nan 4.420 nan 0.000 0.226 97 P C 0.556 177.733 177.300 -0.205 0.000 1.153 97 P CA 0.795 63.718 63.100 -0.296 0.000 0.777 97 P CB 0.461 32.013 31.700 -0.248 0.000 0.794 98 N N -0.188 118.336 118.700 -0.294 0.000 2.467 98 N HA -0.030 4.711 4.740 0.001 0.000 0.184 98 N C 0.018 175.519 175.510 -0.016 0.000 1.106 98 N CA 0.287 53.265 53.050 -0.120 0.000 0.892 98 N CB -0.469 37.957 38.487 -0.103 0.000 0.969 98 N HN -0.243 nan 8.380 nan 0.000 0.454 99 S N -0.344 115.376 115.700 0.033 0.000 3.682 99 S HA -0.153 4.317 4.470 0.001 0.000 0.354 99 S C -0.844 173.742 174.600 -0.023 0.000 1.034 99 S CA 0.687 58.936 58.200 0.081 0.000 1.084 99 S CB -1.112 62.088 63.200 -0.000 0.000 0.903 99 S HN 0.374 nan 8.310 nan 0.000 0.470 100 K N 0.301 120.787 120.400 0.143 0.000 2.371 100 K HA 0.606 4.927 4.320 0.001 0.000 0.251 100 K C 0.174 176.913 176.600 0.231 0.000 0.934 100 K CA -0.947 55.380 56.287 0.066 0.000 0.798 100 K CB 1.657 34.195 32.500 0.062 0.000 1.204 100 K HN 0.291 nan 8.250 nan 0.000 0.427 101 I N -0.168 120.468 120.570 0.109 0.000 2.764 101 I HA 0.382 4.552 4.170 0.001 0.000 0.294 101 I C -2.186 174.032 176.117 0.167 0.000 1.045 101 I CA -1.682 59.747 61.300 0.215 0.000 1.340 101 I CB -0.009 38.051 38.000 0.099 0.000 1.436 101 I HN 0.358 nan 8.210 nan 0.000 0.567 102 P HA 0.525 nan 4.420 nan 0.000 0.279 102 P C -1.297 176.160 177.300 0.261 0.000 1.252 102 P CA -0.461 62.771 63.100 0.221 0.000 0.811 102 P CB 1.438 33.226 31.700 0.145 0.000 1.035 103 A N 1.738 124.733 122.820 0.291 0.000 2.486 103 A HA 0.730 5.051 4.320 0.001 0.000 0.300 103 A C -1.577 176.158 177.584 0.251 0.000 1.048 103 A CA -0.709 51.446 52.037 0.197 0.000 0.696 103 A CB 1.226 20.177 19.000 -0.080 0.000 1.278 103 A HN 0.589 nan 8.150 nan 0.000 0.405 104 L N 1.249 122.579 121.223 0.179 0.000 2.409 104 L HA 0.760 5.100 4.340 0.001 0.000 0.262 104 L C -0.676 176.288 176.870 0.156 0.000 0.992 104 L CA -0.503 54.451 54.840 0.190 0.000 0.817 104 L CB 1.961 44.077 42.059 0.095 0.000 1.350 104 L HN 0.813 nan 8.230 nan 0.000 0.411 105 R N 2.078 122.735 120.500 0.261 0.000 2.534 105 R HA 0.318 4.659 4.340 0.001 0.000 0.301 105 R C -1.630 174.834 176.300 0.274 0.000 0.961 105 R CA -0.831 55.390 56.100 0.202 0.000 0.871 105 R CB 1.732 32.205 30.300 0.288 0.000 1.170 105 R HN 0.539 nan 8.270 nan 0.000 0.446 106 D N 1.906 122.396 120.400 0.151 0.000 2.396 106 D HA 0.081 4.722 4.640 0.001 0.000 0.225 106 D C 0.319 176.767 176.300 0.247 0.000 1.121 106 D CA -0.113 54.050 54.000 0.271 0.000 0.853 106 D CB 0.570 41.563 40.800 0.321 0.000 1.043 106 D HN 0.564 nan 8.370 nan 0.000 0.500 107 H N 2.094 121.288 119.070 0.206 0.000 2.533 107 H HA 0.005 4.562 4.556 0.001 0.000 0.271 107 H C 1.189 176.592 175.328 0.125 0.000 1.000 107 H CA 0.652 56.799 56.048 0.165 0.000 1.149 107 H CB 0.425 30.282 29.762 0.159 0.000 1.375 107 H HN 0.438 nan 8.280 nan 0.000 0.582 108 T N -2.118 112.547 114.554 0.186 0.000 3.148 108 T HA 0.001 4.352 4.350 0.001 0.000 0.253 108 T C 0.678 175.228 174.700 -0.250 0.000 1.134 108 T CA 0.122 62.219 62.100 -0.004 0.000 1.051 108 T CB 0.070 68.918 68.868 -0.034 0.000 0.959 108 T HN 0.276 nan 8.240 nan 0.000 0.525 109 H N 1.061 120.176 119.070 0.075 0.000 2.670 109 H HA 0.601 5.157 4.556 0.001 0.000 0.361 109 H C -0.957 174.381 175.328 0.016 0.000 1.169 109 H CA -0.856 55.217 56.048 0.042 0.000 1.198 109 H CB 1.833 31.618 29.762 0.037 0.000 1.700 109 H HN 0.137 nan 8.280 nan 0.000 0.542 110 N N 2.450 121.232 118.700 0.136 0.000 2.504 110 N HA 0.216 4.957 4.740 0.001 0.000 0.280 110 N C -2.406 173.141 175.510 0.061 0.000 1.052 110 N CA -1.137 51.957 53.050 0.072 0.000 0.887 110 N CB 1.172 39.690 38.487 0.052 0.000 1.323 110 N HN 0.387 nan 8.380 nan 0.000 0.509 111 P HA 0.421 nan 4.420 nan 0.000 0.274 111 P C -2.765 174.536 177.300 0.002 0.000 1.256 111 P CA -1.058 62.045 63.100 0.006 0.000 0.795 111 P CB -0.223 31.469 31.700 -0.014 0.000 1.038 112 P HA 0.172 nan 4.420 nan 0.000 0.269 112 P C -0.258 176.989 177.300 -0.088 0.000 1.215 112 P CA 0.301 63.320 63.100 -0.136 0.000 0.780 112 P CB 0.309 31.710 31.700 -0.497 0.000 0.898 113 I N 2.731 123.266 120.570 -0.058 0.000 2.315 113 I HA 0.274 4.445 4.170 0.001 0.000 0.291 113 I C 1.196 177.226 176.117 -0.146 0.000 1.006 113 I CA -0.717 60.512 61.300 -0.119 0.000 1.265 113 I CB 0.757 38.648 38.000 -0.181 0.000 1.387 113 I HN 0.297 nan 8.210 nan 0.000 0.475 114 R N 6.092 126.523 120.500 -0.115 0.000 2.410 114 R HA 0.710 5.051 4.340 0.001 0.000 0.288 114 R C -1.565 174.654 176.300 -0.135 0.000 1.051 114 R CA -0.526 55.529 56.100 -0.076 0.000 1.021 114 R CB 1.333 31.632 30.300 -0.001 0.000 1.032 114 R HN 0.359 nan 8.270 nan 0.000 0.481 115 V N 4.248 124.089 119.914 -0.122 0.000 2.569 115 V HA 0.505 4.625 4.120 0.001 0.000 0.301 115 V C -0.838 175.249 176.094 -0.011 0.000 1.044 115 V CA -0.796 61.383 62.300 -0.203 0.000 0.874 115 V CB 0.839 32.446 31.823 -0.359 0.000 1.002 115 V HN 0.804 nan 8.190 nan 0.000 0.424 116 F N 1.275 121.181 119.950 -0.073 0.000 2.620 116 F HA 0.972 5.500 4.527 0.001 0.000 0.320 116 F C -0.433 175.364 175.800 -0.006 0.000 1.069 116 F CA -1.025 56.955 58.000 -0.034 0.000 0.953 116 F CB 1.562 40.530 39.000 -0.053 0.000 1.322 116 F HN 0.460 nan 8.300 nan 0.000 0.479 117 E N 0.478 120.817 120.200 0.231 0.000 7.527 117 E HA -0.142 4.209 4.350 0.001 0.000 0.372 117 E C 0.597 177.236 176.600 0.065 0.000 0.613 117 E CA 0.599 57.066 56.400 0.113 0.000 1.157 117 E CB -0.844 28.865 29.700 0.015 0.000 0.937 117 E HN 0.967 nan 8.360 nan 0.000 0.262 118 S N 1.680 117.436 115.700 0.093 0.000 2.370 118 S HA -0.175 4.296 4.470 0.001 0.000 0.226 118 S C 1.816 176.443 174.600 0.045 0.000 1.033 118 S CA 1.637 59.889 58.200 0.086 0.000 1.011 118 S CB -0.210 63.065 63.200 0.125 0.000 0.852 118 S HN 0.696 nan 8.310 nan 0.000 0.457 119 G N 0.783 109.589 108.800 0.010 0.000 2.422 119 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 119 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 119 G C 1.605 176.453 174.900 -0.086 0.000 1.140 119 G CA 0.930 45.993 45.100 -0.062 0.000 0.775 119 G HN 0.597 nan 8.290 nan 0.000 0.545 120 S N 0.076 115.727 115.700 -0.081 0.000 2.368 120 S HA -0.021 4.450 4.470 0.001 0.000 0.224 120 S C 2.406 177.002 174.600 -0.006 0.000 1.029 120 S CA 0.852 59.005 58.200 -0.079 0.000 0.988 120 S CB -0.254 62.850 63.200 -0.161 0.000 0.838 120 S HN 0.369 nan 8.310 nan 0.000 0.462 121 I N 1.333 121.907 120.570 0.005 0.000 2.226 121 I HA -0.192 3.978 4.170 0.001 0.000 0.245 121 I C 2.206 178.391 176.117 0.113 0.000 1.100 121 I CA 1.101 62.438 61.300 0.062 0.000 1.374 121 I CB -0.396 37.637 38.000 0.054 0.000 1.057 121 I HN 0.300 nan 8.210 nan 0.000 0.413 122 L N -0.113 121.151 121.223 0.068 0.000 2.046 122 L HA -0.235 4.106 4.340 0.001 0.000 0.208 122 L C 2.579 179.499 176.870 0.084 0.000 1.077 122 L CA 1.045 55.927 54.840 0.070 0.000 0.747 122 L CB -0.542 41.539 42.059 0.037 0.000 0.896 122 L HN 0.294 nan 8.230 nan 0.000 0.432 123 L N -1.105 120.150 121.223 0.054 0.000 2.056 123 L HA -0.252 4.088 4.340 0.001 0.000 0.207 123 L C 2.454 179.370 176.870 0.077 0.000 1.078 123 L CA 1.696 56.564 54.840 0.047 0.000 0.749 123 L CB -0.733 41.330 42.059 0.007 0.000 0.901 123 L HN 0.168 nan 8.230 nan 0.000 0.433 124 Y N -0.409 119.883 120.300 -0.013 0.000 2.181 124 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 124 Y C 2.195 178.094 175.900 -0.003 0.000 1.146 124 Y CA 2.060 60.147 58.100 -0.022 0.000 1.164 124 Y CB -0.182 38.262 38.460 -0.027 0.000 0.982 124 Y HN 0.190 nan 8.280 nan 0.000 0.515 125 L N -0.588 120.761 121.223 0.210 0.000 2.056 125 L HA -0.186 4.154 4.340 0.001 0.000 0.207 125 L C 2.810 179.793 176.870 0.187 0.000 1.078 125 L CA 1.031 56.007 54.840 0.227 0.000 0.749 125 L CB -1.055 41.200 42.059 0.327 0.000 0.901 125 L HN 0.319 nan 8.230 nan 0.000 0.433 126 A N 0.183 123.097 122.820 0.157 0.000 1.883 126 A HA -0.248 4.073 4.320 0.001 0.000 0.217 126 A C 2.169 179.768 177.584 0.024 0.000 1.186 126 A CA 1.906 54.034 52.037 0.150 0.000 0.624 126 A CB -0.518 18.560 19.000 0.129 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.444 127 E N -0.680 119.477 120.200 -0.073 0.000 2.106 127 E HA -0.199 4.152 4.350 0.001 0.000 0.192 127 E C 2.112 178.552 176.600 -0.266 0.000 0.984 127 E CA 1.286 57.594 56.400 -0.154 0.000 0.806 127 E CB -0.138 29.462 29.700 -0.166 0.000 0.750 127 E HN 0.681 nan 8.360 nan 0.000 0.458 128 K N 0.200 120.335 120.400 -0.442 0.000 2.057 128 K HA -0.132 4.189 4.320 0.001 0.000 0.207 128 K C 1.340 177.571 176.600 -0.615 0.000 1.049 128 K CA 1.327 57.200 56.287 -0.690 0.000 0.931 128 K CB 0.042 31.883 32.500 -1.098 0.000 0.714 128 K HN 0.034 nan 8.250 nan 0.000 0.440 129 F N -0.979 118.944 119.950 -0.045 0.000 2.717 129 F HA 0.307 4.834 4.527 0.001 0.000 0.297 129 F C 1.279 176.979 175.800 -0.168 0.000 1.113 129 F CA 0.361 58.360 58.000 -0.002 0.000 1.319 129 F CB 0.970 40.065 39.000 0.159 0.000 1.097 129 F HN 0.257 nan 8.300 nan 0.000 0.595 130 G N -0.071 108.687 108.800 -0.070 0.000 2.137 130 G HA2 -0.296 3.665 3.960 0.001 0.000 0.237 130 G HA3 -0.296 3.665 3.960 0.001 0.000 0.237 130 G C -0.403 174.194 174.900 -0.504 0.000 1.002 130 G CA -0.187 44.739 45.100 -0.289 0.000 0.702 130 G HN 0.315 nan 8.290 nan 0.000 0.515 131 Y N -1.601 118.687 120.300 -0.019 0.000 2.524 131 Y HA 0.604 5.155 4.550 0.001 0.000 0.344 131 Y C 0.964 176.781 175.900 -0.140 0.000 1.012 131 Y CA -1.295 56.647 58.100 -0.264 0.000 1.068 131 Y CB 1.173 39.333 38.460 -0.499 0.000 1.249 131 Y HN 0.275 nan 8.280 nan 0.000 0.468 132 F N -0.481 119.570 119.950 0.168 0.000 2.884 132 F HA -0.216 4.312 4.527 0.001 0.000 0.294 132 F C -0.873 174.930 175.800 0.006 0.000 0.723 132 F CA -0.242 57.783 58.000 0.042 0.000 1.294 132 F CB -1.643 37.354 39.000 -0.005 0.000 1.551 132 F HN 0.252 nan 8.300 nan 0.000 0.363 133 L N 1.191 122.478 121.223 0.107 0.000 2.482 133 L HA 0.744 5.085 4.340 0.001 0.000 0.269 133 L C -2.478 174.408 176.870 0.027 0.000 0.967 133 L CA -1.700 53.183 54.840 0.071 0.000 0.851 133 L CB 1.201 43.298 42.059 0.064 0.000 1.242 133 L HN -0.285 nan 8.230 nan 0.000 0.404 134 P HA 0.116 nan 4.420 nan 0.000 0.267 134 P C 0.022 177.324 177.300 0.003 0.000 1.200 134 P CA -0.038 63.072 63.100 0.017 0.000 0.772 134 P CB 0.669 32.390 31.700 0.034 0.000 0.855 135 Q N 1.309 121.102 119.800 -0.012 0.000 2.083 135 Q HA -0.143 4.198 4.340 0.001 0.000 0.198 135 Q C 0.271 176.269 176.000 -0.003 0.000 0.969 135 Q CA 0.786 56.579 55.803 -0.017 0.000 0.838 135 Q CB -0.218 28.503 28.738 -0.028 0.000 0.900 135 Q HN 0.557 nan 8.270 nan 0.000 0.436 136 D N 0.079 120.482 120.400 0.005 0.000 2.533 136 D HA -0.119 4.522 4.640 0.001 0.000 0.236 136 D C 0.957 177.266 176.300 0.015 0.000 1.137 136 D CA -0.105 53.901 54.000 0.011 0.000 0.867 136 D CB 0.730 41.540 40.800 0.017 0.000 1.170 136 D HN 0.167 nan 8.370 nan 0.000 0.474 137 L N 5.074 126.304 121.223 0.012 0.000 2.042 137 L HA -0.086 4.255 4.340 0.001 0.000 0.210 137 L C 2.051 178.933 176.870 0.021 0.000 1.076 137 L CA 2.419 57.267 54.840 0.014 0.000 0.749 137 L CB -0.870 41.194 42.059 0.009 0.000 0.893 137 L HN 0.635 nan 8.230 nan 0.000 0.432 138 A N -0.678 122.155 122.820 0.021 0.000 1.877 138 A HA -0.227 4.094 4.320 0.001 0.000 0.216 138 A C 2.320 179.926 177.584 0.036 0.000 1.186 138 A CA 1.979 54.031 52.037 0.024 0.000 0.620 138 A CB -0.504 18.510 19.000 0.023 0.000 0.822 138 A HN 0.514 nan 8.150 nan 0.000 0.443 139 K N -0.850 119.573 120.400 0.039 0.000 2.097 139 K HA -0.116 4.205 4.320 0.001 0.000 0.205 139 K C 2.358 178.994 176.600 0.061 0.000 1.050 139 K CA 1.315 57.633 56.287 0.050 0.000 0.938 139 K CB -0.159 32.369 32.500 0.048 0.000 0.718 139 K HN 0.459 nan 8.250 nan 0.000 0.442 140 R N 0.784 121.315 120.500 0.051 0.000 2.081 140 R HA -0.117 4.223 4.340 0.001 0.000 0.235 140 R C 1.902 178.247 176.300 0.074 0.000 1.131 140 R CA 1.891 58.025 56.100 0.058 0.000 0.960 140 R CB -0.225 30.099 30.300 0.040 0.000 0.856 140 R HN 0.102 nan 8.270 nan 0.000 0.436 141 T N 0.501 115.091 114.554 0.060 0.000 2.746 141 T HA -0.150 4.200 4.350 0.001 0.000 0.267 141 T C 1.519 176.263 174.700 0.072 0.000 1.039 141 T CA 1.587 63.722 62.100 0.058 0.000 1.142 141 T CB -0.228 68.657 68.868 0.029 0.000 0.866 141 T HN 0.322 nan 8.240 nan 0.000 0.444 142 E N 1.022 121.270 120.200 0.079 0.000 2.077 142 E HA -0.119 4.232 4.350 0.001 0.000 0.193 142 E C 2.275 179.013 176.600 0.229 0.000 0.989 142 E CA 1.541 58.015 56.400 0.123 0.000 0.800 142 E CB -0.630 29.145 29.700 0.125 0.000 0.746 142 E HN 0.373 nan 8.360 nan 0.000 0.452 143 T N 0.688 115.355 114.554 0.188 0.000 2.720 143 T HA -0.159 4.192 4.350 0.001 0.000 0.268 143 T C 1.630 176.466 174.700 0.226 0.000 1.037 143 T CA 1.657 63.882 62.100 0.209 0.000 1.144 143 T CB -0.145 68.805 68.868 0.136 0.000 0.864 143 T HN 0.153 nan 8.240 nan 0.000 0.444 144 M N 1.585 121.300 119.600 0.192 0.000 2.175 144 M HA 0.004 4.485 4.480 0.001 0.000 0.264 144 M C 2.004 178.495 176.300 0.320 0.000 1.063 144 M CA 1.030 56.483 55.300 0.255 0.000 1.119 144 M CB -1.387 31.374 32.600 0.269 0.000 1.377 144 M HN 0.182 nan 8.290 nan 0.000 0.415 145 N N -0.285 118.509 118.700 0.157 0.000 2.069 145 N HA -0.190 4.551 4.740 0.001 0.000 0.191 145 N C 1.643 177.143 175.510 -0.016 0.000 1.031 145 N CA 1.428 54.474 53.050 -0.006 0.000 0.852 145 N CB -0.519 37.820 38.487 -0.247 0.000 1.018 145 N HN 0.490 nan 8.380 nan 0.000 0.423 146 W N 0.845 122.229 121.300 0.140 0.000 2.436 146 W HA 0.077 4.738 4.660 0.001 0.000 0.284 146 W C 2.117 178.803 176.519 0.279 0.000 1.225 146 W CA -0.252 57.188 57.345 0.158 0.000 1.271 146 W CB -0.493 28.977 29.460 0.016 0.000 1.114 146 W HN 0.051 nan 8.180 nan 0.000 0.559 147 L N -0.712 120.739 121.223 0.380 0.000 2.027 147 L HA -0.120 4.220 4.340 0.001 0.000 0.206 147 L C 2.051 179.011 176.870 0.150 0.000 1.074 147 L CA 1.910 56.881 54.840 0.218 0.000 0.745 147 L CB -1.171 40.917 42.059 0.048 0.000 0.898 147 L HN -0.077 nan 8.230 nan 0.000 0.433 148 F N -1.473 118.574 119.950 0.161 0.000 2.134 148 F HA -0.227 4.301 4.527 0.001 0.000 0.299 148 F C 2.284 178.165 175.800 0.135 0.000 1.097 148 F CA 2.116 60.183 58.000 0.112 0.000 1.264 148 F CB -1.015 38.021 39.000 0.060 0.000 1.001 148 F HN 0.303 nan 8.300 nan 0.000 0.479 149 W N 0.708 122.103 121.300 0.158 0.000 2.321 149 W HA -0.253 4.408 4.660 0.001 0.000 0.306 149 W C 2.276 178.871 176.519 0.128 0.000 1.217 149 W CA 1.628 59.009 57.345 0.059 0.000 1.257 149 W CB -0.395 29.003 29.460 -0.103 0.000 1.145 149 W HN 0.018 nan 8.180 nan 0.000 0.509 150 L N 0.836 122.214 121.223 0.259 0.000 2.056 150 L HA -0.206 4.135 4.340 0.001 0.000 0.207 150 L C 2.172 179.013 176.870 -0.049 0.000 1.078 150 L CA 1.948 56.811 54.840 0.038 0.000 0.749 150 L CB -1.255 41.009 42.059 0.341 0.000 0.901 150 L HN 0.128 nan 8.230 nan 0.000 0.433 151 Q N -0.229 119.591 119.800 0.034 0.000 2.170 151 Q HA -0.100 4.241 4.340 0.001 0.000 0.203 151 Q C 1.979 177.973 176.000 -0.010 0.000 0.976 151 Q CA 1.506 57.317 55.803 0.013 0.000 0.858 151 Q CB -0.501 28.244 28.738 0.012 0.000 0.907 151 Q HN 0.631 nan 8.270 nan 0.000 0.433 152 G N -0.428 108.367 108.800 -0.008 0.000 2.777 152 G HA2 0.167 4.128 3.960 0.001 0.000 0.211 152 G HA3 0.167 4.128 3.960 0.001 0.000 0.211 152 G C 1.304 176.198 174.900 -0.010 0.000 1.149 152 G CA 0.629 45.736 45.100 0.012 0.000 0.785 152 G HN 0.394 nan 8.290 nan 0.000 0.536 153 A N 0.750 123.441 122.820 -0.215 0.000 1.973 153 A HA 0.625 4.946 4.320 0.001 0.000 0.210 153 A C 2.623 180.125 177.584 -0.136 0.000 1.200 153 A CA 1.357 53.258 52.037 -0.227 0.000 0.707 153 A CB -0.466 18.051 19.000 -0.803 0.000 0.862 153 A HN 0.502 nan 8.150 nan 0.000 0.461 154 A N 0.841 123.453 122.820 -0.347 0.000 1.940 154 A HA -0.044 4.277 4.320 0.001 0.000 0.219 154 A C 0.058 177.272 177.584 -0.617 0.000 1.176 154 A CA 1.957 53.515 52.037 -0.798 0.000 0.631 154 A CB -1.632 16.674 19.000 -1.157 0.000 0.814 154 A HN 0.426 nan 8.150 nan 0.000 0.446 155 P HA -0.140 nan 4.420 nan 0.000 0.216 155 P C 0.980 178.045 177.300 -0.392 0.000 1.150 155 P CA 1.034 63.927 63.100 -0.345 0.000 0.837 155 P CB -0.171 31.328 31.700 -0.335 0.000 0.786 156 F N -1.488 118.357 119.950 -0.176 0.000 2.146 156 F HA -0.090 4.438 4.527 0.001 0.000 0.298 156 F C 2.184 177.931 175.800 -0.088 0.000 1.096 156 F CA 0.901 58.852 58.000 -0.081 0.000 1.275 156 F CB -1.187 37.846 39.000 0.055 0.000 1.008 156 F HN -0.161 nan 8.300 nan 0.000 0.480 157 L N -0.165 121.053 121.223 -0.009 0.000 2.109 157 L HA 0.056 4.397 4.340 0.001 0.000 0.207 157 L C 2.222 179.153 176.870 0.101 0.000 1.086 157 L CA 2.092 56.930 54.840 -0.003 0.000 0.760 157 L CB -1.183 40.664 42.059 -0.352 0.000 0.910 157 L HN 0.101 nan 8.230 nan 0.000 0.437 158 G N -1.854 106.874 108.800 -0.120 0.000 2.570 158 G HA2 0.018 3.979 3.960 0.001 0.000 0.209 158 G HA3 0.018 3.979 3.960 0.001 0.000 0.209 158 G C 1.401 176.319 174.900 0.031 0.000 1.168 158 G CA 0.332 45.536 45.100 0.173 0.000 0.831 158 G HN 0.487 nan 8.290 nan 0.000 0.564 159 G N 0.091 108.815 108.800 -0.127 0.000 2.650 159 G HA2 0.318 4.279 3.960 0.001 0.000 0.214 159 G HA3 0.318 4.279 3.960 0.001 0.000 0.214 159 G C 1.255 175.983 174.900 -0.287 0.000 1.136 159 G CA 1.360 46.347 45.100 -0.188 0.000 0.789 159 G HN 0.628 nan 8.290 nan 0.000 0.536 160 G N 0.246 108.786 108.800 -0.434 0.000 2.687 160 G HA2 0.185 4.146 3.960 0.001 0.000 0.222 160 G HA3 0.185 4.146 3.960 0.001 0.000 0.222 160 G C 1.309 176.092 174.900 -0.195 0.000 1.445 160 G CA 0.470 44.962 45.100 -1.013 0.000 0.836 160 G HN 0.158 nan 8.290 nan 0.000 0.598 161 F N 2.431 122.353 119.950 -0.046 0.000 2.075 161 F HA 0.070 4.598 4.527 0.001 0.000 0.297 161 F C 2.539 178.340 175.800 0.002 0.000 1.113 161 F CA 2.182 60.278 58.000 0.159 0.000 1.218 161 F CB -0.503 38.592 39.000 0.158 0.000 0.984 161 F HN 0.146 nan 8.300 nan 0.000 0.472 162 G N -1.517 107.042 108.800 -0.403 0.000 2.418 162 G HA2 -0.351 3.610 3.960 0.001 0.000 0.217 162 G HA3 -0.351 3.610 3.960 0.001 0.000 0.217 162 G C 1.476 176.089 174.900 -0.478 0.000 1.158 162 G CA 1.190 45.588 45.100 -1.170 0.000 0.771 162 G HN 0.548 nan 8.290 nan 0.000 0.545 163 H N -0.049 118.884 119.070 -0.228 0.000 2.290 163 H HA -0.019 4.538 4.556 0.001 0.000 0.298 163 H C 2.160 177.323 175.328 -0.274 0.000 1.087 163 H CA 1.790 57.737 56.048 -0.167 0.000 1.291 163 H CB -0.324 29.229 29.762 -0.348 0.000 1.369 163 H HN 0.341 nan 8.280 nan 0.000 0.492 164 F N -1.480 118.418 119.950 -0.087 0.000 2.259 164 F HA -0.068 4.460 4.527 0.001 0.000 0.298 164 F C 2.161 177.858 175.800 -0.171 0.000 1.088 164 F CA 1.038 59.013 58.000 -0.042 0.000 1.358 164 F CB -0.413 38.704 39.000 0.195 0.000 1.040 164 F HN 0.244 nan 8.300 nan 0.000 0.505 165 Y N -1.162 118.934 120.300 -0.341 0.000 2.314 165 Y HA -0.089 4.462 4.550 0.001 0.000 0.294 165 Y C 2.497 178.163 175.900 -0.390 0.000 1.119 165 Y CA 1.796 59.610 58.100 -0.476 0.000 1.179 165 Y CB -0.284 37.575 38.460 -1.002 0.000 1.025 165 Y HN 0.114 nan 8.280 nan 0.000 0.541 166 H N -2.365 116.384 119.070 -0.534 0.000 2.426 166 H HA 0.127 4.684 4.556 0.001 0.000 0.286 166 H C 1.182 176.192 175.328 -0.529 0.000 0.990 166 H CA 1.257 56.970 56.048 -0.559 0.000 1.237 166 H CB -0.373 29.123 29.762 -0.444 0.000 1.466 166 H HN 0.259 nan 8.280 nan 0.000 0.525 167 Y N 0.317 120.333 120.300 -0.473 0.000 2.503 167 Y HA 0.428 4.979 4.550 0.001 0.000 0.277 167 Y C 1.316 176.877 175.900 -0.566 0.000 1.102 167 Y CA 0.050 57.843 58.100 -0.513 0.000 1.261 167 Y CB 0.385 38.669 38.460 -0.294 0.000 1.096 167 Y HN 0.228 nan 8.280 nan 0.000 0.546 168 A N 2.148 124.632 122.820 -0.561 0.000 2.511 168 A HA 0.081 4.401 4.320 0.001 0.000 0.242 168 A C -1.421 176.028 177.584 -0.225 0.000 1.069 168 A CA -1.003 50.776 52.037 -0.430 0.000 0.763 168 A CB -0.247 18.511 19.000 -0.403 0.000 1.001 168 A HN 0.182 nan 8.150 nan 0.000 0.498 169 P HA 0.040 nan 4.420 nan 0.000 0.237 169 P C -0.176 177.080 177.300 -0.073 0.000 1.178 169 P CA 0.701 63.739 63.100 -0.103 0.000 0.766 169 P CB 0.007 31.668 31.700 -0.063 0.000 0.876 170 V N 1.149 121.036 119.914 -0.044 0.000 2.588 170 V HA 0.270 4.391 4.120 0.001 0.000 0.304 170 V C 0.120 176.227 176.094 0.020 0.000 1.042 170 V CA -0.891 61.408 62.300 -0.001 0.000 0.877 170 V CB 2.604 34.452 31.823 0.040 0.000 0.996 170 V HN -0.190 nan 8.190 nan 0.000 0.425 171 K N 5.345 125.755 120.400 0.017 0.000 2.263 171 K HA 0.523 4.844 4.320 0.001 0.000 0.282 171 K C -0.663 176.001 176.600 0.107 0.000 1.089 171 K CA -0.007 56.304 56.287 0.040 0.000 0.907 171 K CB 1.134 33.627 32.500 -0.011 0.000 1.148 171 K HN 0.548 nan 8.250 nan 0.000 0.470 172 I N 2.356 123.039 120.570 0.189 0.000 2.307 172 I HA 0.059 4.230 4.170 0.001 0.000 0.289 172 I C 1.719 177.943 176.117 0.178 0.000 1.021 172 I CA -0.292 61.124 61.300 0.193 0.000 1.224 172 I CB 1.194 39.349 38.000 0.258 0.000 1.376 172 I HN 0.630 nan 8.210 nan 0.000 0.470 173 E N 5.453 125.746 120.200 0.155 0.000 2.051 173 E HA -0.276 4.075 4.350 0.001 0.000 0.192 173 E C 1.741 178.420 176.600 0.133 0.000 0.991 173 E CA 1.724 58.213 56.400 0.149 0.000 0.799 173 E CB 0.040 29.818 29.700 0.131 0.000 0.748 173 E HN 0.705 nan 8.360 nan 0.000 0.449 174 Y N 0.518 120.830 120.300 0.021 0.000 2.165 174 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 174 Y C 2.029 177.873 175.900 -0.093 0.000 1.155 174 Y CA 2.046 60.130 58.100 -0.027 0.000 1.164 174 Y CB -0.384 38.056 38.460 -0.034 0.000 0.978 174 Y HN 0.152 nan 8.280 nan 0.000 0.513 175 A N 0.226 123.051 122.820 0.008 0.000 1.897 175 A HA -0.093 4.228 4.320 0.001 0.000 0.215 175 A C 2.253 179.795 177.584 -0.071 0.000 1.181 175 A CA 1.604 53.482 52.037 -0.264 0.000 0.620 175 A CB -1.022 17.529 19.000 -0.747 0.000 0.821 175 A HN 0.558 nan 8.150 nan 0.000 0.443 176 I N 0.246 120.891 120.570 0.125 0.000 2.163 176 I HA -0.298 3.873 4.170 0.001 0.000 0.243 176 I C 2.177 178.443 176.117 0.249 0.000 1.085 176 I CA 1.376 62.853 61.300 0.294 0.000 1.347 176 I CB -0.540 37.654 38.000 0.323 0.000 1.044 176 I HN 0.300 nan 8.210 nan 0.000 0.408 177 N N 0.786 119.540 118.700 0.089 0.000 2.084 177 N HA -0.207 4.534 4.740 0.001 0.000 0.190 177 N C 1.882 177.332 175.510 -0.099 0.000 1.030 177 N CA 1.238 54.297 53.050 0.014 0.000 0.849 177 N CB -0.477 37.972 38.487 -0.062 0.000 1.012 177 N HN 0.330 nan 8.380 nan 0.000 0.423 178 R N -0.225 120.078 120.500 -0.328 0.000 2.083 178 R HA -0.082 4.259 4.340 0.001 0.000 0.237 178 R C 1.552 177.681 176.300 -0.285 0.000 1.137 178 R CA 1.408 57.225 56.100 -0.471 0.000 0.951 178 R CB -0.271 29.517 30.300 -0.854 0.000 0.851 178 R HN 0.103 nan 8.270 nan 0.000 0.434 179 F N 0.105 120.116 119.950 0.102 0.000 2.416 179 F HA 0.069 4.597 4.527 0.001 0.000 0.296 179 F C 2.388 178.381 175.800 0.323 0.000 1.099 179 F CA 1.036 59.187 58.000 0.251 0.000 1.427 179 F CB -0.439 38.755 39.000 0.325 0.000 1.079 179 F HN 0.005 nan 8.300 nan 0.000 0.536 180 T N 0.299 115.150 114.554 0.496 0.000 2.812 180 T HA -0.203 4.147 4.350 0.001 0.000 0.264 180 T C 2.152 176.910 174.700 0.097 0.000 1.042 180 T CA 1.222 63.521 62.100 0.331 0.000 1.140 180 T CB -0.305 68.803 68.868 0.400 0.000 0.870 180 T HN 0.235 nan 8.240 nan 0.000 0.445 181 M N 1.064 120.704 119.600 0.066 0.000 2.108 181 M HA -0.165 4.316 4.480 0.001 0.000 0.261 181 M C 2.298 178.608 176.300 0.017 0.000 1.066 181 M CA 1.863 57.167 55.300 0.007 0.000 1.107 181 M CB -0.065 32.514 32.600 -0.036 0.000 1.356 181 M HN 0.083 nan 8.290 nan 0.000 0.406 182 E N 0.365 120.593 120.200 0.046 0.000 2.106 182 E HA -0.095 4.256 4.350 0.001 0.000 0.192 182 E C 1.726 178.368 176.600 0.070 0.000 0.984 182 E CA 1.754 58.174 56.400 0.035 0.000 0.806 182 E CB -0.271 29.458 29.700 0.049 0.000 0.750 182 E HN 0.561 nan 8.360 nan 0.000 0.458 183 A N 0.860 123.737 122.820 0.095 0.000 1.902 183 A HA -0.195 4.126 4.320 0.001 0.000 0.217 183 A C 2.068 179.665 177.584 0.023 0.000 1.181 183 A CA 1.777 53.841 52.037 0.046 0.000 0.623 183 A CB -0.424 18.440 19.000 -0.226 0.000 0.818 183 A HN 0.212 nan 8.150 nan 0.000 0.443 184 K N -0.840 119.552 120.400 -0.013 0.000 2.057 184 K HA -0.134 4.186 4.320 0.001 0.000 0.207 184 K C 2.374 179.007 176.600 0.055 0.000 1.049 184 K CA 1.361 57.666 56.287 0.031 0.000 0.931 184 K CB -0.181 32.366 32.500 0.079 0.000 0.714 184 K HN 0.432 nan 8.250 nan 0.000 0.440 185 R N 1.208 121.737 120.500 0.049 0.000 2.081 185 R HA -0.111 4.230 4.340 0.001 0.000 0.235 185 R C 2.202 178.542 176.300 0.066 0.000 1.131 185 R CA 1.193 57.324 56.100 0.051 0.000 0.960 185 R CB -0.210 30.101 30.300 0.018 0.000 0.856 185 R HN 0.140 nan 8.270 nan 0.000 0.436 186 L N 0.463 121.740 121.223 0.090 0.000 2.056 186 L HA -0.174 4.167 4.340 0.001 0.000 0.207 186 L C 2.432 179.308 176.870 0.011 0.000 1.078 186 L CA 0.985 55.918 54.840 0.155 0.000 0.749 186 L CB -0.333 41.835 42.059 0.181 0.000 0.901 186 L HN 0.235 nan 8.230 nan 0.000 0.433 187 L N -0.306 120.880 121.223 -0.062 0.000 2.083 187 L HA -0.247 4.093 4.340 0.001 0.000 0.209 187 L C 2.186 178.901 176.870 -0.258 0.000 1.083 187 L CA 1.366 56.017 54.840 -0.316 0.000 0.752 187 L CB -0.404 41.140 42.059 -0.858 0.000 0.899 187 L HN 0.293 nan 8.230 nan 0.000 0.433 188 D N -0.696 119.676 120.400 -0.047 0.000 2.117 188 D HA -0.154 4.487 4.640 0.001 0.000 0.198 188 D C 2.163 178.487 176.300 0.040 0.000 0.982 188 D CA 0.875 54.956 54.000 0.134 0.000 0.828 188 D CB 0.197 41.104 40.800 0.178 0.000 0.967 188 D HN -0.009 nan 8.370 nan 0.000 0.464 189 V N 0.460 120.377 119.914 0.005 0.000 2.287 189 V HA -0.222 3.899 4.120 0.001 0.000 0.248 189 V C 2.490 178.494 176.094 -0.150 0.000 1.053 189 V CA 1.513 63.788 62.300 -0.042 0.000 1.027 189 V CB -0.582 31.227 31.823 -0.023 0.000 0.646 189 V HN 0.295 nan 8.190 nan 0.000 0.447 190 L N 0.484 121.561 121.223 -0.244 0.000 2.017 190 L HA -0.193 4.148 4.340 0.001 0.000 0.208 190 L C 2.108 178.809 176.870 -0.282 0.000 1.073 190 L CA 2.500 57.093 54.840 -0.412 0.000 0.745 190 L CB -0.872 40.944 42.059 -0.406 0.000 0.894 190 L HN 0.408 nan 8.230 nan 0.000 0.432 191 D N -0.752 119.592 120.400 -0.093 0.000 2.123 191 D HA -0.221 4.420 4.640 0.001 0.000 0.196 191 D C 2.116 178.432 176.300 0.028 0.000 0.992 191 D CA 1.487 55.531 54.000 0.074 0.000 0.833 191 D CB 0.058 41.023 40.800 0.275 0.000 0.954 191 D HN 0.316 nan 8.370 nan 0.000 0.455 192 K N -0.639 119.752 120.400 -0.016 0.000 2.217 192 K HA -0.124 4.197 4.320 0.001 0.000 0.202 192 K C 2.024 178.554 176.600 -0.117 0.000 1.051 192 K CA 0.707 56.964 56.287 -0.050 0.000 0.952 192 K CB 0.014 32.506 32.500 -0.013 0.000 0.736 192 K HN 0.098 nan 8.250 nan 0.000 0.453 193 Q N 1.312 121.012 119.800 -0.167 0.000 2.049 193 Q HA -0.036 4.305 4.340 0.001 0.000 0.198 193 Q C 1.691 177.576 176.000 -0.192 0.000 0.971 193 Q CA 1.390 57.074 55.803 -0.200 0.000 0.833 193 Q CB -0.095 28.314 28.738 -0.548 0.000 0.896 193 Q HN 0.248 nan 8.270 nan 0.000 0.434 194 L N 0.171 121.218 121.223 -0.293 0.000 2.465 194 L HA 0.030 4.371 4.340 0.001 0.000 0.224 194 L C 2.199 178.899 176.870 -0.282 0.000 1.145 194 L CA 0.554 55.245 54.840 -0.249 0.000 0.834 194 L CB -0.579 41.343 42.059 -0.228 0.000 0.944 194 L HN 0.282 nan 8.230 nan 0.000 0.451 195 A N -0.453 122.071 122.820 -0.494 0.000 2.019 195 A HA -0.168 4.153 4.320 0.001 0.000 0.219 195 A C 2.130 179.434 177.584 -0.465 0.000 1.164 195 A CA 1.312 52.812 52.037 -0.895 0.000 0.644 195 A CB -0.093 18.404 19.000 -0.837 0.000 0.805 195 A HN 0.433 nan 8.150 nan 0.000 0.449 196 Q N -1.260 118.315 119.800 -0.375 0.000 2.246 196 Q HA 0.167 4.508 4.340 0.001 0.000 0.222 196 Q C -0.702 174.825 176.000 -0.789 0.000 0.851 196 Q CA 0.324 55.818 55.803 -0.516 0.000 0.945 196 Q CB 0.492 28.902 28.738 -0.546 0.000 1.122 196 Q HN 0.870 nan 8.270 nan 0.000 0.508 197 H N -0.910 118.060 119.070 -0.167 0.000 2.894 197 H HA 0.248 4.805 4.556 0.001 0.000 0.367 197 H C 0.456 175.698 175.328 -0.144 0.000 1.144 197 H CA -0.545 55.426 56.048 -0.128 0.000 1.180 197 H CB 2.232 31.909 29.762 -0.142 0.000 1.758 197 H HN -0.212 nan 8.280 nan 0.000 0.541 198 K N 1.615 122.006 120.400 -0.016 0.000 2.057 198 K HA -0.006 4.315 4.320 0.001 0.000 0.207 198 K C -0.448 175.937 176.600 -0.358 0.000 1.049 198 K CA 1.386 57.544 56.287 -0.216 0.000 0.931 198 K CB 0.275 32.612 32.500 -0.271 0.000 0.714 198 K HN 0.290 nan 8.250 nan 0.000 0.440 199 F N -1.307 118.744 119.950 0.168 0.000 2.613 199 F HA 0.122 4.650 4.527 0.001 0.000 0.342 199 F C 1.226 176.962 175.800 -0.107 0.000 1.066 199 F CA -0.964 57.159 58.000 0.204 0.000 1.002 199 F CB 1.141 40.310 39.000 0.283 0.000 1.319 199 F HN -0.241 nan 8.300 nan 0.000 0.495 200 V N -0.447 119.450 119.914 -0.027 0.000 2.343 200 V HA -0.124 3.997 4.120 0.001 0.000 0.247 200 V C 1.390 177.049 176.094 -0.725 0.000 1.051 200 V CA 2.040 63.990 62.300 -0.584 0.000 1.036 200 V CB -1.417 30.037 31.823 -0.616 0.000 0.654 200 V HN 0.763 nan 8.190 nan 0.000 0.451 201 A N -0.732 121.896 122.820 -0.320 0.000 2.348 201 A HA 0.718 5.039 4.320 0.001 0.000 0.224 201 A C 1.127 178.619 177.584 -0.152 0.000 1.227 201 A CA 0.796 52.695 52.037 -0.230 0.000 0.885 201 A CB -0.274 18.752 19.000 0.043 0.000 0.933 201 A HN 1.445 nan 8.150 nan 0.000 0.506 202 G N -0.533 108.214 108.800 -0.089 0.000 2.403 202 G HA2 0.102 4.063 3.960 0.001 0.000 0.223 202 G HA3 0.102 4.063 3.960 0.001 0.000 0.223 202 G C -0.290 174.751 174.900 0.235 0.000 1.287 202 G CA 0.248 45.379 45.100 0.051 0.000 0.982 202 G HN -0.023 nan 8.290 nan 0.000 0.471 203 D N 0.484 121.028 120.400 0.240 0.000 2.339 203 D HA 0.241 4.881 4.640 0.001 0.000 0.217 203 D C 0.162 176.730 176.300 0.447 0.000 1.050 203 D CA 0.629 54.807 54.000 0.297 0.000 0.856 203 D CB 0.253 41.167 40.800 0.191 0.000 0.922 203 D HN 0.221 nan 8.370 nan 0.000 0.518 204 E N -0.196 120.214 120.200 0.349 0.000 2.212 204 E HA 0.110 4.460 4.350 0.001 0.000 0.268 204 E C -1.040 175.504 176.600 -0.094 0.000 0.902 204 E CA -0.955 55.549 56.400 0.173 0.000 0.779 204 E CB 1.117 30.877 29.700 0.099 0.000 1.172 204 E HN 0.131 nan 8.360 nan 0.000 0.409 205 Y N 2.212 122.021 120.300 -0.817 0.000 2.465 205 Y HA 0.162 4.713 4.550 0.001 0.000 0.331 205 Y C 0.281 176.102 175.900 -0.132 0.000 1.102 205 Y CA 0.229 57.824 58.100 -0.842 0.000 1.358 205 Y CB 0.301 38.187 38.460 -0.957 0.000 1.213 205 Y HN 0.490 nan 8.280 nan 0.000 0.525 206 T N 2.830 117.169 114.554 -0.358 0.000 2.742 206 T HA 0.309 4.660 4.350 0.001 0.000 0.282 206 T C 1.219 175.734 174.700 -0.309 0.000 1.025 206 T CA -0.307 61.696 62.100 -0.161 0.000 1.020 206 T CB 0.472 69.343 68.868 0.004 0.000 1.317 206 T HN 0.683 nan 8.240 nan 0.000 0.538 207 I N -0.788 119.729 120.570 -0.088 0.000 2.567 207 I HA 0.094 4.265 4.170 0.001 0.000 0.257 207 I C 2.424 178.542 176.117 0.001 0.000 1.184 207 I CA 1.315 62.571 61.300 -0.074 0.000 1.451 207 I CB -0.883 37.129 38.000 0.020 0.000 1.089 207 I HN 0.652 nan 8.210 nan 0.000 0.441 208 A N 1.728 124.581 122.820 0.056 0.000 1.930 208 A HA -0.175 4.146 4.320 0.001 0.000 0.217 208 A C 2.033 179.755 177.584 0.229 0.000 1.175 208 A CA 1.833 53.975 52.037 0.174 0.000 0.627 208 A CB -0.636 18.495 19.000 0.218 0.000 0.815 208 A HN 0.518 nan 8.150 nan 0.000 0.443 209 D N -0.207 120.297 120.400 0.173 0.000 2.144 209 D HA -0.139 4.502 4.640 0.001 0.000 0.199 209 D C 1.963 178.483 176.300 0.368 0.000 0.984 209 D CA 1.514 55.775 54.000 0.436 0.000 0.834 209 D CB -0.247 40.780 40.800 0.380 0.000 0.955 209 D HN 0.507 nan 8.370 nan 0.000 0.465 210 M N 0.695 120.325 119.600 0.049 0.000 2.229 210 M HA -0.066 4.415 4.480 0.001 0.000 0.264 210 M C 2.366 178.802 176.300 0.228 0.000 1.063 210 M CA 0.927 56.270 55.300 0.072 0.000 1.114 210 M CB -0.059 32.471 32.600 -0.117 0.000 1.387 210 M HN -0.056 nan 8.290 nan 0.000 0.420 211 A N 0.422 123.392 122.820 0.251 0.000 1.930 211 A HA -0.004 4.317 4.320 0.001 0.000 0.215 211 A C 2.037 179.905 177.584 0.474 0.000 1.176 211 A CA 1.118 53.341 52.037 0.310 0.000 0.632 211 A CB -0.540 18.614 19.000 0.258 0.000 0.819 211 A HN 0.438 nan 8.150 nan 0.000 0.445 212 I N -3.009 117.902 120.570 0.569 0.000 2.480 212 I HA -0.130 4.040 4.170 0.001 0.000 0.251 212 I C 2.286 178.905 176.117 0.837 0.000 1.124 212 I CA 0.614 62.358 61.300 0.740 0.000 1.444 212 I CB -0.246 38.161 38.000 0.679 0.000 1.098 212 I HN 0.639 nan 8.210 nan 0.000 0.428 213 W N 3.592 125.273 121.300 0.634 0.000 2.335 213 W HA -0.164 4.497 4.660 0.001 0.000 0.311 213 W C -0.948 175.719 176.519 0.246 0.000 1.213 213 W CA 1.879 59.469 57.345 0.407 0.000 1.274 213 W CB -1.446 28.028 29.460 0.024 0.000 1.148 213 W HN -0.003 nan 8.180 nan 0.000 0.498 214 P HA -0.138 nan 4.420 nan 0.000 0.225 214 P C 0.586 177.697 177.300 -0.316 0.000 1.148 214 P CA 1.971 65.006 63.100 -0.108 0.000 0.779 214 P CB -0.240 31.448 31.700 -0.019 0.000 0.780 215 W N -2.097 119.180 121.300 -0.039 0.000 2.768 215 W HA 0.173 4.833 4.660 0.001 0.000 0.302 215 W C 1.970 178.332 176.519 -0.261 0.000 1.080 215 W CA 0.002 57.241 57.345 -0.177 0.000 1.611 215 W CB -0.966 28.394 29.460 -0.166 0.000 1.179 215 W HN -0.247 nan 8.180 nan 0.000 0.512 216 F N 0.473 120.634 119.950 0.352 0.000 2.259 216 F HA 0.045 4.573 4.527 0.001 0.000 0.298 216 F C 2.336 178.230 175.800 0.157 0.000 1.088 216 F CA 1.509 59.651 58.000 0.237 0.000 1.358 216 F CB -1.202 37.964 39.000 0.277 0.000 1.040 216 F HN -0.054 nan 8.300 nan 0.000 0.505 217 G N -0.380 108.567 108.800 0.245 0.000 2.414 217 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 217 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 217 G C 1.583 176.217 174.900 -0.443 0.000 1.188 217 G CA 0.715 45.728 45.100 -0.144 0.000 0.783 217 G HN 0.302 nan 8.290 nan 0.000 0.537 218 N N 0.008 118.285 118.700 -0.705 0.000 2.166 218 N HA -0.116 4.625 4.740 0.001 0.000 0.186 218 N C 2.254 177.615 175.510 -0.247 0.000 1.019 218 N CA 1.114 53.831 53.050 -0.556 0.000 0.856 218 N CB -0.060 38.067 38.487 -0.601 0.000 0.993 218 N HN 0.167 nan 8.380 nan 0.000 0.426 219 V N 1.455 121.281 119.914 -0.146 0.000 2.407 219 V HA -0.157 3.964 4.120 0.001 0.000 0.248 219 V C 2.297 178.399 176.094 0.013 0.000 1.055 219 V CA 1.680 63.955 62.300 -0.042 0.000 1.049 219 V CB -0.154 31.668 31.823 -0.002 0.000 0.662 219 V HN 0.303 nan 8.190 nan 0.000 0.455 220 V N -2.025 117.911 119.914 0.036 0.000 2.951 220 V HA 0.028 4.149 4.120 0.001 0.000 0.255 220 V C 1.999 178.134 176.094 0.068 0.000 1.088 220 V CA 1.548 63.905 62.300 0.095 0.000 1.109 220 V CB -0.655 31.268 31.823 0.167 0.000 0.724 220 V HN 0.459 nan 8.190 nan 0.000 0.471 221 L N 1.246 122.473 121.223 0.008 0.000 2.591 221 L HA 0.466 4.807 4.340 0.001 0.000 0.228 221 L C 1.888 178.758 176.870 0.001 0.000 1.133 221 L CA 0.820 55.664 54.840 0.006 0.000 0.880 221 L CB -0.347 41.701 42.059 -0.019 0.000 1.033 221 L HN 0.625 nan 8.230 nan 0.000 0.450 222 G N -0.431 108.367 108.800 -0.002 0.000 2.163 222 G HA2 -0.224 3.737 3.960 0.001 0.000 0.213 222 G HA3 -0.224 3.737 3.960 0.001 0.000 0.213 222 G C 0.830 175.714 174.900 -0.028 0.000 0.991 222 G CA -0.010 45.097 45.100 0.012 0.000 0.653 222 G HN 0.420 nan 8.290 nan 0.000 0.518 223 G N -0.656 108.092 108.800 -0.086 0.000 2.880 223 G HA2 0.484 4.445 3.960 0.001 0.000 0.209 223 G HA3 0.484 4.445 3.960 0.001 0.000 0.209 223 G C 0.553 175.328 174.900 -0.208 0.000 1.157 223 G CA 1.225 46.242 45.100 -0.138 0.000 0.779 223 G HN 1.549 nan 8.290 nan 0.000 0.539 224 V N -3.777 116.004 119.914 -0.223 0.000 2.638 224 V HA 0.571 4.691 4.120 0.001 0.000 0.306 224 V C 0.037 175.976 176.094 -0.257 0.000 1.052 224 V CA -1.484 60.563 62.300 -0.422 0.000 0.885 224 V CB 1.021 32.468 31.823 -0.626 0.000 0.999 224 V HN 0.372 nan 8.190 nan 0.000 0.424 225 Y N 1.046 121.266 120.300 -0.133 0.000 4.798 225 Y HA -0.225 4.326 4.550 0.001 0.000 0.237 225 Y C 1.099 176.982 175.900 -0.027 0.000 1.017 225 Y CA 1.149 59.130 58.100 -0.199 0.000 2.010 225 Y CB -2.546 35.980 38.460 0.110 0.000 1.582 225 Y HN 1.202 nan 8.280 nan 0.000 0.621 226 D N -1.123 119.326 120.400 0.081 0.000 2.686 226 D HA -0.131 4.510 4.640 0.001 0.000 0.235 226 D C 0.728 177.211 176.300 0.305 0.000 1.160 226 D CA 1.239 55.328 54.000 0.148 0.000 0.645 226 D CB -0.910 39.962 40.800 0.120 0.000 1.039 226 D HN 0.710 nan 8.370 nan 0.000 0.423 227 A N -0.667 122.341 122.820 0.313 0.000 2.508 227 A HA 0.655 4.976 4.320 0.001 0.000 0.250 227 A C 2.151 179.894 177.584 0.264 0.000 1.208 227 A CA 0.886 53.144 52.037 0.369 0.000 0.960 227 A CB 0.136 19.468 19.000 0.553 0.000 1.099 227 A HN 0.500 nan 8.150 nan 0.000 0.542 228 A N 0.687 123.623 122.820 0.193 0.000 1.902 228 A HA -0.200 4.121 4.320 0.001 0.000 0.217 228 A C 1.921 179.601 177.584 0.160 0.000 1.181 228 A CA 1.868 53.995 52.037 0.150 0.000 0.623 228 A CB -0.427 18.640 19.000 0.112 0.000 0.818 228 A HN 0.629 nan 8.150 nan 0.000 0.443 229 E N -1.542 118.766 120.200 0.180 0.000 2.072 229 E HA -0.189 4.162 4.350 0.001 0.000 0.191 229 E C 1.788 178.512 176.600 0.207 0.000 0.985 229 E CA 1.178 57.680 56.400 0.170 0.000 0.801 229 E CB -0.271 29.532 29.700 0.171 0.000 0.750 229 E HN 0.547 nan 8.360 nan 0.000 0.452 230 F N 1.159 121.166 119.950 0.095 0.000 2.171 230 F HA -0.073 4.454 4.527 0.001 0.000 0.300 230 F C 1.773 177.587 175.800 0.022 0.000 1.090 230 F CA 1.136 59.175 58.000 0.065 0.000 1.293 230 F CB 0.038 39.034 39.000 -0.007 0.000 1.013 230 F HN 0.015 nan 8.300 nan 0.000 0.486 231 L N -0.195 121.073 121.223 0.074 0.000 2.599 231 L HA -0.033 4.308 4.340 0.001 0.000 0.230 231 L C 0.334 177.241 176.870 0.062 0.000 1.141 231 L CA 0.710 55.534 54.840 -0.027 0.000 0.877 231 L CB -0.637 41.410 42.059 -0.020 0.000 1.009 231 L HN 0.089 nan 8.230 nan 0.000 0.447 232 D N -0.304 120.118 120.400 0.038 0.000 2.699 232 D HA -0.227 4.414 4.640 0.001 0.000 0.239 232 D C 1.284 177.634 176.300 0.082 0.000 1.136 232 D CA 0.677 54.686 54.000 0.015 0.000 0.668 232 D CB -0.358 40.398 40.800 -0.073 0.000 1.060 232 D HN 0.369 nan 8.370 nan 0.000 0.429 233 A N 0.143 123.063 122.820 0.168 0.000 1.986 233 A HA 0.013 4.333 4.320 0.001 0.000 0.220 233 A C 2.435 180.132 177.584 0.188 0.000 1.171 233 A CA 2.138 54.335 52.037 0.267 0.000 0.640 233 A CB -0.621 18.487 19.000 0.180 0.000 0.811 233 A HN 0.623 nan 8.150 nan 0.000 0.451 234 G N -0.322 108.520 108.800 0.071 0.000 2.559 234 G HA2 -0.079 3.882 3.960 0.001 0.000 0.216 234 G HA3 -0.079 3.882 3.960 0.001 0.000 0.216 234 G C 1.705 176.570 174.900 -0.058 0.000 1.126 234 G CA 1.384 46.496 45.100 0.021 0.000 0.778 234 G HN 0.872 nan 8.290 nan 0.000 0.543 235 S N -0.606 114.985 115.700 -0.182 0.000 2.522 235 S HA 0.086 4.557 4.470 0.001 0.000 0.227 235 S C 0.606 174.958 174.600 -0.414 0.000 0.986 235 S CA -0.122 57.870 58.200 -0.346 0.000 0.929 235 S CB -0.303 62.596 63.200 -0.501 0.000 0.769 235 S HN 0.286 nan 8.310 nan 0.000 0.529 236 Y N 2.504 122.801 120.300 -0.005 0.000 2.821 236 Y HA 0.467 5.018 4.550 0.001 0.000 0.331 236 Y C 1.235 177.117 175.900 -0.029 0.000 1.251 236 Y CA -1.091 57.013 58.100 0.006 0.000 1.494 236 Y CB 0.427 38.922 38.460 0.058 0.000 1.493 236 Y HN 0.039 nan 8.280 nan 0.000 0.496 237 K N 0.058 120.404 120.400 -0.089 0.000 2.217 237 K HA -0.097 4.224 4.320 0.001 0.000 0.202 237 K C 1.204 177.703 176.600 -0.168 0.000 1.051 237 K CA 1.034 57.221 56.287 -0.167 0.000 0.952 237 K CB 0.041 32.376 32.500 -0.276 0.000 0.736 237 K HN 0.722 nan 8.250 nan 0.000 0.453 238 H N 0.317 119.446 119.070 0.098 0.000 2.403 238 H HA 0.022 4.579 4.556 0.001 0.000 0.298 238 H C 2.321 177.736 175.328 0.146 0.000 1.059 238 H CA 0.792 56.891 56.048 0.085 0.000 1.363 238 H CB -0.332 29.444 29.762 0.022 0.000 1.410 238 H HN -0.129 nan 8.280 nan 0.000 0.528 239 V N 1.821 121.896 119.914 0.269 0.000 2.332 239 V HA -0.254 3.867 4.120 0.001 0.000 0.248 239 V C 2.580 178.914 176.094 0.400 0.000 1.055 239 V CA 1.663 64.157 62.300 0.324 0.000 1.038 239 V CB -0.433 31.542 31.823 0.253 0.000 0.651 239 V HN 0.362 nan 8.190 nan 0.000 0.450 240 Q N -0.193 119.767 119.800 0.267 0.000 2.084 240 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 240 Q C 2.482 178.606 176.000 0.207 0.000 0.978 240 Q CA 1.453 57.383 55.803 0.211 0.000 0.844 240 Q CB -0.530 28.287 28.738 0.131 0.000 0.898 240 Q HN 0.523 nan 8.270 nan 0.000 0.426 241 R N 0.186 120.801 120.500 0.191 0.000 2.073 241 R HA -0.182 4.159 4.340 0.001 0.000 0.234 241 R C 1.940 178.367 176.300 0.212 0.000 1.134 241 R CA 1.716 57.913 56.100 0.161 0.000 0.952 241 R CB -0.753 29.633 30.300 0.143 0.000 0.850 241 R HN 0.389 nan 8.270 nan 0.000 0.433 242 W N 1.159 122.508 121.300 0.082 0.000 2.388 242 W HA -0.038 4.622 4.660 0.001 0.000 0.294 242 W C 2.018 178.668 176.519 0.219 0.000 1.212 242 W CA 1.901 59.301 57.345 0.091 0.000 1.271 242 W CB -0.334 29.184 29.460 0.097 0.000 1.126 242 W HN 0.205 nan 8.180 nan 0.000 0.535 243 A N 0.731 123.741 122.820 0.317 0.000 1.972 243 A HA -0.177 4.144 4.320 0.001 0.000 0.219 243 A C 1.911 179.630 177.584 0.224 0.000 1.169 243 A CA 1.961 54.121 52.037 0.205 0.000 0.635 243 A CB -0.591 18.575 19.000 0.277 0.000 0.810 243 A HN 0.409 nan 8.150 nan 0.000 0.446 244 K N -0.644 119.835 120.400 0.132 0.000 2.062 244 K HA -0.099 4.222 4.320 0.001 0.000 0.205 244 K C 2.096 178.682 176.600 -0.022 0.000 1.051 244 K CA 1.292 57.624 56.287 0.076 0.000 0.941 244 K CB -0.103 32.437 32.500 0.066 0.000 0.719 244 K HN 0.664 nan 8.250 nan 0.000 0.440 245 E N 0.747 120.913 120.200 -0.057 0.000 2.058 245 E HA -0.187 4.164 4.350 0.001 0.000 0.194 245 E C 1.815 178.280 176.600 -0.224 0.000 0.997 245 E CA 1.268 57.599 56.400 -0.114 0.000 0.801 245 E CB 0.169 29.809 29.700 -0.100 0.000 0.746 245 E HN 0.012 nan 8.360 nan 0.000 0.450 246 V N 0.216 119.902 119.914 -0.380 0.000 2.488 246 V HA -0.091 4.030 4.120 0.001 0.000 0.246 246 V C 2.306 177.942 176.094 -0.764 0.000 1.046 246 V CA 1.654 63.591 62.300 -0.604 0.000 1.053 246 V CB -0.506 30.785 31.823 -0.887 0.000 0.679 246 V HN 0.515 nan 8.190 nan 0.000 0.458 247 G N -0.677 107.759 108.800 -0.605 0.000 2.470 247 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 247 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 247 G C 1.381 176.119 174.900 -0.271 0.000 1.121 247 G CA 0.610 45.453 45.100 -0.428 0.000 0.766 247 G HN 0.573 nan 8.290 nan 0.000 0.553 248 E N -0.260 119.805 120.200 -0.224 0.000 2.478 248 E HA 0.078 4.429 4.350 0.001 0.000 0.194 248 E C 0.765 177.240 176.600 -0.207 0.000 1.045 248 E CA -0.417 55.884 56.400 -0.166 0.000 0.868 248 E CB 0.216 29.850 29.700 -0.110 0.000 0.885 248 E HN 0.338 nan 8.360 nan 0.000 0.505 249 R N 1.094 121.416 120.500 -0.296 0.000 2.537 249 R HA 0.009 4.350 4.340 0.001 0.000 0.280 249 R C -1.851 174.294 176.300 -0.259 0.000 1.058 249 R CA -1.077 54.846 56.100 -0.296 0.000 1.057 249 R CB 0.121 30.171 30.300 -0.417 0.000 0.973 249 R HN -0.068 nan 8.270 nan 0.000 0.438 250 P HA -0.186 nan 4.420 nan 0.000 0.216 250 P C 0.772 177.934 177.300 -0.230 0.000 1.150 250 P CA 1.399 64.381 63.100 -0.198 0.000 0.837 250 P CB 0.228 31.827 31.700 -0.169 0.000 0.786 251 A N -0.954 121.726 122.820 -0.232 0.000 2.014 251 A HA -0.090 4.231 4.320 0.001 0.000 0.218 251 A C 2.217 179.662 177.584 -0.232 0.000 1.163 251 A CA 1.263 53.162 52.037 -0.229 0.000 0.652 251 A CB -1.472 17.410 19.000 -0.196 0.000 0.808 251 A HN 0.029 nan 8.150 nan 0.000 0.449 252 V N 0.093 119.838 119.914 -0.283 0.000 2.407 252 V HA -0.205 3.916 4.120 0.001 0.000 0.245 252 V C 2.352 178.298 176.094 -0.247 0.000 1.041 252 V CA 2.081 64.177 62.300 -0.340 0.000 1.040 252 V CB -0.530 30.942 31.823 -0.585 0.000 0.671 252 V HN 0.528 nan 8.190 nan 0.000 0.455 253 K N -0.146 120.123 120.400 -0.218 0.000 2.097 253 K HA -0.167 4.153 4.320 0.001 0.000 0.206 253 K C 2.384 178.934 176.600 -0.084 0.000 1.049 253 K CA 1.400 57.611 56.287 -0.126 0.000 0.933 253 K CB -0.196 32.229 32.500 -0.124 0.000 0.717 253 K HN 0.378 nan 8.250 nan 0.000 0.442 254 R N -0.057 120.340 120.500 -0.173 0.000 2.057 254 R HA -0.051 4.290 4.340 0.001 0.000 0.229 254 R C 2.567 178.904 176.300 0.061 0.000 1.136 254 R CA 1.307 57.279 56.100 -0.214 0.000 0.952 254 R CB -0.533 29.340 30.300 -0.712 0.000 0.848 254 R HN 0.292 nan 8.270 nan 0.000 0.430 255 G N 1.884 110.672 108.800 -0.020 0.000 2.450 255 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 255 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 255 G C 1.342 176.290 174.900 0.079 0.000 1.130 255 G CA 0.878 46.005 45.100 0.045 0.000 0.760 255 G HN 0.382 nan 8.290 nan 0.000 0.557 256 R N 0.672 121.212 120.500 0.066 0.000 2.280 256 R HA 0.149 4.490 4.340 0.001 0.000 0.207 256 R C 2.136 178.500 176.300 0.107 0.000 1.043 256 R CA 1.296 57.464 56.100 0.113 0.000 1.006 256 R CB -0.538 29.872 30.300 0.183 0.000 0.885 256 R HN 0.583 nan 8.270 nan 0.000 0.467 257 I N -2.300 118.350 120.570 0.134 0.000 4.057 257 I HA 0.241 4.411 4.170 0.001 0.000 0.334 257 I C -0.156 176.023 176.117 0.103 0.000 1.308 257 I CA -0.610 60.763 61.300 0.122 0.000 1.125 257 I CB 0.699 38.783 38.000 0.141 0.000 1.034 257 I HN -0.221 nan 8.210 nan 0.000 0.401 258 V N 3.805 123.790 119.914 0.119 0.000 2.585 258 V HA 0.070 4.191 4.120 0.001 0.000 0.296 258 V C 0.690 176.805 176.094 0.034 0.000 1.035 258 V CA 0.654 62.991 62.300 0.061 0.000 1.084 258 V CB -0.272 31.625 31.823 0.124 0.000 0.953 258 V HN 0.775 nan 8.190 nan 0.000 0.483 259 N N 1.101 119.807 118.700 0.011 0.000 2.753 259 N HA -0.229 4.512 4.740 0.001 0.000 0.251 259 N C 0.423 175.925 175.510 -0.013 0.000 1.097 259 N CA 0.874 53.925 53.050 0.003 0.000 0.786 259 N CB -0.669 37.822 38.487 0.007 0.000 1.137 259 N HN 0.749 nan 8.380 nan 0.000 0.566 260 R N 1.078 121.598 120.500 0.034 0.000 2.308 260 R HA 0.282 4.623 4.340 0.001 0.000 0.305 260 R C 1.077 177.391 176.300 0.022 0.000 1.053 260 R CA 0.653 56.766 56.100 0.023 0.000 0.957 260 R CB 0.611 30.940 30.300 0.047 0.000 1.022 260 R HN 0.244 nan 8.270 nan 0.000 0.461 261 T N -0.145 114.381 114.554 -0.047 0.000 3.091 261 T HA 0.173 4.524 4.350 0.001 0.000 0.277 261 T C -0.110 174.602 174.700 0.020 0.000 0.996 261 T CA -0.604 61.447 62.100 -0.081 0.000 0.897 261 T CB -0.270 68.456 68.868 -0.236 0.000 1.109 261 T HN 0.647 nan 8.240 nan 0.000 0.534 262 N N 0.557 119.273 118.700 0.027 0.000 2.761 262 N HA 0.699 5.439 4.740 0.001 0.000 0.283 262 N C 0.338 175.865 175.510 0.027 0.000 1.377 262 N CA -0.005 53.062 53.050 0.028 0.000 0.791 262 N CB 1.045 39.540 38.487 0.013 0.000 1.540 262 N HN 0.543 nan 8.380 nan 0.000 0.539 263 G N -0.823 107.987 108.800 0.018 0.000 2.725 263 G HA2 -0.112 3.849 3.960 0.001 0.000 0.220 263 G HA3 -0.112 3.849 3.960 0.001 0.000 0.220 263 G C -2.907 172.008 174.900 0.026 0.000 1.357 263 G CA -0.640 44.470 45.100 0.016 0.000 0.866 263 G HN 0.750 nan 8.290 nan 0.000 0.548 264 P HA 0.296 nan 4.420 nan 0.000 0.267 264 P C 1.431 178.746 177.300 0.026 0.000 1.200 264 P CA -0.279 62.834 63.100 0.022 0.000 0.772 264 P CB 0.261 31.973 31.700 0.020 0.000 0.855 265 L N 1.632 122.866 121.223 0.018 0.000 2.131 265 L HA -0.177 4.164 4.340 0.001 0.000 0.210 265 L C 1.963 178.832 176.870 -0.002 0.000 1.092 265 L CA 1.458 56.303 54.840 0.009 0.000 0.759 265 L CB -0.786 41.270 42.059 -0.004 0.000 0.903 265 L HN 0.495 nan 8.230 nan 0.000 0.435 266 N N 0.069 118.772 118.700 0.005 0.000 2.521 266 N HA -0.164 4.577 4.740 0.001 0.000 0.188 266 N C 0.623 176.149 175.510 0.026 0.000 1.146 266 N CA 0.706 53.761 53.050 0.008 0.000 0.893 266 N CB -0.179 38.313 38.487 0.009 0.000 0.975 266 N HN 0.446 nan 8.380 nan 0.000 0.451 267 E N -0.082 120.137 120.200 0.032 0.000 2.609 267 E HA 0.189 4.539 4.350 0.001 0.000 0.208 267 E C -0.619 176.017 176.600 0.060 0.000 1.013 267 E CA -0.165 56.266 56.400 0.051 0.000 1.093 267 E CB 0.313 30.042 29.700 0.048 0.000 1.129 267 E HN 0.415 nan 8.360 nan 0.000 0.450 268 Q N 1.314 121.142 119.800 0.047 0.000 2.304 268 Q HA 0.436 4.777 4.340 0.001 0.000 0.270 268 Q C -1.405 174.599 176.000 0.006 0.000 1.035 268 Q CA -0.853 54.998 55.803 0.080 0.000 0.781 268 Q CB 2.604 31.422 28.738 0.132 0.000 1.261 268 Q HN 0.044 nan 8.270 nan 0.000 0.444 269 L N 2.697 123.933 121.223 0.020 0.000 2.388 269 L HA 0.337 4.678 4.340 0.001 0.000 0.267 269 L C 0.232 177.108 176.870 0.011 0.000 0.995 269 L CA 0.159 54.931 54.840 -0.113 0.000 0.864 269 L CB 0.458 42.330 42.059 -0.312 0.000 1.216 269 L HN 0.755 nan 8.230 nan 0.000 0.430 270 H N 1.947 120.953 119.070 -0.107 0.000 2.423 270 H HA 0.091 4.648 4.556 0.001 0.000 0.297 270 H C -0.160 175.106 175.328 -0.102 0.000 1.075 270 H CA 0.973 56.978 56.048 -0.071 0.000 1.342 270 H CB 0.672 30.416 29.762 -0.029 0.000 1.395 270 H HN 0.588 nan 8.280 nan 0.000 0.530 271 E N 0.120 120.286 120.200 -0.056 0.000 2.416 271 E HA 0.360 4.711 4.350 0.001 0.000 0.273 271 E C -0.704 175.616 176.600 -0.467 0.000 0.935 271 E CA -1.016 55.225 56.400 -0.266 0.000 0.784 271 E CB 2.835 32.383 29.700 -0.253 0.000 1.301 271 E HN -0.038 nan 8.360 nan 0.000 0.454 272 R N 1.702 121.774 120.500 -0.714 0.000 2.476 272 R HA 0.273 4.614 4.340 0.001 0.000 0.305 272 R C -0.775 174.923 176.300 -1.003 0.000 0.965 272 R CA -0.217 55.447 56.100 -0.726 0.000 0.867 272 R CB 0.438 30.404 30.300 -0.557 0.000 1.176 272 R HN 0.749 nan 8.270 nan 0.000 0.447 273 H N 0.705 119.533 119.070 -0.404 0.000 3.360 273 H HA 0.385 4.942 4.556 0.001 0.000 0.262 273 H C -0.680 174.581 175.328 -0.113 0.000 1.149 273 H CA -0.232 55.641 56.048 -0.293 0.000 1.181 273 H CB 1.783 31.375 29.762 -0.282 0.000 1.564 273 H HN 0.492 nan 8.280 nan 0.000 0.565 274 D N -1.064 119.269 120.400 -0.113 0.000 2.648 274 D HA 0.274 4.914 4.640 0.001 0.000 0.244 274 D C 0.702 176.944 176.300 -0.097 0.000 1.244 274 D CA -0.095 53.869 54.000 -0.060 0.000 0.772 274 D CB 1.806 42.625 40.800 0.033 0.000 1.379 274 D HN 0.016 nan 8.370 nan 0.000 0.428 275 A N 0.494 123.289 122.820 -0.042 0.000 1.978 275 A HA -0.159 4.162 4.320 0.001 0.000 0.220 275 A C 1.809 179.478 177.584 0.141 0.000 1.170 275 A CA 2.371 54.455 52.037 0.079 0.000 0.636 275 A CB -0.459 18.556 19.000 0.025 0.000 0.810 275 A HN 0.501 nan 8.150 nan 0.000 0.448 276 S N -0.014 115.715 115.700 0.049 0.000 2.474 276 S HA -0.133 4.338 4.470 0.001 0.000 0.235 276 S C 1.129 175.742 174.600 0.021 0.000 0.997 276 S CA 1.138 59.364 58.200 0.043 0.000 0.949 276 S CB -0.437 62.772 63.200 0.014 0.000 0.766 276 S HN 0.494 nan 8.310 nan 0.000 0.517 277 D N 1.562 121.933 120.400 -0.050 0.000 2.190 277 D HA -0.076 4.565 4.640 0.001 0.000 0.200 277 D C 1.211 177.403 176.300 -0.181 0.000 0.992 277 D CA 0.977 54.877 54.000 -0.167 0.000 0.854 277 D CB -0.554 40.053 40.800 -0.323 0.000 0.936 277 D HN 0.525 nan 8.370 nan 0.000 0.462 278 F N 1.054 120.963 119.950 -0.069 0.000 2.293 278 F HA -0.078 4.450 4.527 0.001 0.000 0.300 278 F C 2.264 178.036 175.800 -0.047 0.000 1.086 278 F CA 0.720 58.686 58.000 -0.057 0.000 1.375 278 F CB 0.017 38.984 39.000 -0.055 0.000 1.045 278 F HN -0.108 nan 8.300 nan 0.000 0.516 279 E N -0.761 119.510 120.200 0.118 0.000 2.299 279 E HA -0.040 4.310 4.350 0.001 0.000 0.193 279 E C 1.991 178.600 176.600 0.015 0.000 0.998 279 E CA 1.519 57.953 56.400 0.057 0.000 0.851 279 E CB -0.601 29.124 29.700 0.041 0.000 0.795 279 E HN 0.485 nan 8.360 nan 0.000 0.492 280 T N -3.226 111.322 114.554 -0.011 0.000 2.993 280 T HA 0.176 4.527 4.350 0.001 0.000 0.260 280 T C 0.982 175.650 174.700 -0.053 0.000 0.939 280 T CA -0.321 61.762 62.100 -0.028 0.000 0.886 280 T CB 0.049 68.901 68.868 -0.026 0.000 1.209 280 T HN -0.152 nan 8.240 nan 0.000 0.518 281 N N 2.352 121.000 118.700 -0.086 0.000 2.170 281 N HA 0.192 4.933 4.740 0.001 0.000 0.222 281 N C 0.223 175.643 175.510 -0.150 0.000 1.218 281 N CA 0.179 53.160 53.050 -0.115 0.000 0.889 281 N CB 0.964 39.371 38.487 -0.133 0.000 1.083 281 N HN 0.693 nan 8.380 nan 0.000 0.520 282 T N -1.771 112.707 114.554 -0.126 0.000 2.900 282 T HA 0.087 4.438 4.350 0.001 0.000 0.307 282 T C 1.297 175.909 174.700 -0.147 0.000 1.065 282 T CA -0.195 61.827 62.100 -0.130 0.000 1.105 282 T CB 1.530 70.362 68.868 -0.060 0.000 0.979 282 T HN -0.097 nan 8.240 nan 0.000 0.544 283 E N 0.759 120.843 120.200 -0.194 0.000 2.265 283 E HA -0.143 4.208 4.350 0.001 0.000 0.196 283 E C 1.780 178.314 176.600 -0.109 0.000 0.996 283 E CA 1.297 57.562 56.400 -0.224 0.000 0.832 283 E CB -0.308 29.212 29.700 -0.299 0.000 0.756 283 E HN 0.828 nan 8.360 nan 0.000 0.491 284 D N -0.274 120.085 120.400 -0.069 0.000 2.350 284 D HA -0.169 4.471 4.640 0.001 0.000 0.216 284 D C 0.867 177.143 176.300 -0.040 0.000 0.968 284 D CA 0.649 54.625 54.000 -0.040 0.000 0.894 284 D CB 0.017 40.803 40.800 -0.023 0.000 0.909 284 D HN 0.068 nan 8.370 nan 0.000 0.520 285 K N 0.252 120.620 120.400 -0.053 0.000 2.374 285 K HA 0.169 4.490 4.320 0.001 0.000 0.196 285 K C 1.059 177.631 176.600 -0.046 0.000 1.023 285 K CA -0.069 56.191 56.287 -0.044 0.000 1.103 285 K CB 0.694 33.166 32.500 -0.046 0.000 0.848 285 K HN 0.216 nan 8.250 nan 0.000 0.528 286 R N 0.356 120.821 120.500 -0.058 0.000 2.629 286 R HA 0.159 4.500 4.340 0.001 0.000 0.386 286 R C 0.687 176.965 176.300 -0.036 0.000 1.071 286 R CA -0.076 55.992 56.100 -0.053 0.000 1.104 286 R CB 0.627 30.878 30.300 -0.082 0.000 1.370 286 R HN -0.017 nan 8.270 nan 0.000 0.574 287 Q N 0.217 120.000 119.800 -0.028 0.000 2.392 287 Q HA 0.154 4.495 4.340 0.001 0.000 0.203 287 Q C 0.921 176.915 176.000 -0.010 0.000 0.917 287 Q CA 0.612 56.405 55.803 -0.016 0.000 0.939 287 Q CB 0.762 29.492 28.738 -0.013 0.000 1.063 287 Q HN 0.451 nan 8.270 nan 0.000 0.516 288 G N 0.000 108.793 108.800 -0.012 0.000 5.446 288 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 288 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 288 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925