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 3l6u_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVGFTIVND KHEFAQRLIN AFKAEAKANK YEALVATSQN SRISEREQIL DATA SEQUENCE EFVHLKVDAI FITTLDDVYI GSAIEEAKKA GIPVFAIDRX IRSDAVVSSI DATA SEQUENCE TSNNQXIGEQ LASYIKNELI KQTGRSTGRI VEITGTANVY TTNERHRGFL DATA SEQUENCE KGIENEPTLS IVDSVSGNYD PVTSERVXRQ VIDSGIPFDA VYCHNDDIAX DATA SEQUENCE GVLEALKKAK ISGKIVVGID GNRAILEAVD XKSXDATVVQ SAEEXXKVAF DATA SEQUENCE SALKLHTKNK KIPDRFYTYS YLYD 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.638 175.510 0.214 0.000 1.280 9 N CA 0.000 53.131 53.050 0.135 0.000 0.885 9 N CB 0.000 38.498 38.487 0.019 0.000 1.341 10 I N 0.996 121.682 120.570 0.194 0.000 2.722 10 I HA 0.630 4.800 4.170 0.001 0.000 0.295 10 I C -1.350 174.729 176.117 -0.063 0.000 1.161 10 I CA -0.834 60.520 61.300 0.089 0.000 1.032 10 I CB 2.205 40.231 38.000 0.044 0.000 1.244 10 I HN -0.011 nan 8.210 nan 0.000 0.421 11 V N 3.803 123.614 119.914 -0.171 0.000 2.487 11 V HA 0.926 5.046 4.120 0.001 0.000 0.298 11 V C 0.095 176.064 176.094 -0.208 0.000 1.028 11 V CA -0.404 61.701 62.300 -0.325 0.000 0.860 11 V CB 1.020 32.516 31.823 -0.545 0.000 0.991 11 V HN 0.866 nan 8.190 nan 0.000 0.427 12 G N 3.604 112.071 108.800 -0.555 0.000 2.371 12 G HA2 0.659 4.620 3.960 0.001 0.000 0.326 12 G HA3 0.659 4.620 3.960 0.001 0.000 0.326 12 G C -1.491 172.997 174.900 -0.686 0.000 1.127 12 G CA -0.475 43.965 45.100 -1.100 0.000 0.885 12 G HN 0.853 nan 8.290 nan 0.000 0.477 13 F N 1.821 121.401 119.950 -0.616 0.000 2.507 13 F HA 0.663 5.191 4.527 0.001 0.000 0.328 13 F C -0.264 175.530 175.800 -0.010 0.000 1.136 13 F CA -1.188 56.503 58.000 -0.515 0.000 0.930 13 F CB 2.477 40.633 39.000 -1.405 0.000 1.166 13 F HN 0.439 nan 8.300 nan 0.000 0.436 14 T N 8.057 122.497 114.554 -0.191 0.000 2.792 14 T HA 0.672 5.023 4.350 0.001 0.000 0.280 14 T C -1.163 173.190 174.700 -0.579 0.000 0.990 14 T CA -0.475 61.471 62.100 -0.257 0.000 0.960 14 T CB 0.457 69.331 68.868 0.011 0.000 0.939 14 T HN 0.678 nan 8.240 nan 0.000 0.439 15 I N 6.081 126.304 120.570 -0.578 0.000 2.730 15 I HA 0.401 4.572 4.170 0.001 0.000 0.298 15 I C 1.547 177.551 176.117 -0.189 0.000 1.089 15 I CA -1.030 60.008 61.300 -0.437 0.000 1.041 15 I CB 2.092 39.750 38.000 -0.570 0.000 1.235 15 I HN 0.594 nan 8.210 nan 0.000 0.423 16 V N 3.186 123.052 119.914 -0.081 0.000 2.277 16 V HA -0.211 3.910 4.120 0.001 0.000 0.253 16 V C 0.362 176.432 176.094 -0.039 0.000 1.067 16 V CA 2.247 64.531 62.300 -0.027 0.000 1.047 16 V CB -1.548 30.304 31.823 0.048 0.000 0.649 16 V HN 1.002 nan 8.190 nan 0.000 0.447 17 N N -2.450 116.231 118.700 -0.031 0.000 3.106 17 N HA 0.338 5.079 4.740 0.001 0.000 0.253 17 N C -0.397 175.082 175.510 -0.052 0.000 1.506 17 N CA -0.078 52.935 53.050 -0.062 0.000 0.876 17 N CB 0.983 39.406 38.487 -0.108 0.000 1.452 17 N HN 0.033 nan 8.380 nan 0.000 0.542 18 D N -1.657 118.705 120.400 -0.062 0.000 2.398 18 D HA 0.118 4.759 4.640 0.001 0.000 0.210 18 D C 0.932 177.206 176.300 -0.043 0.000 1.094 18 D CA 0.183 54.162 54.000 -0.034 0.000 0.839 18 D CB 0.380 41.165 40.800 -0.025 0.000 0.963 18 D HN 0.423 nan 8.370 nan 0.000 0.506 19 K N 0.159 120.492 120.400 -0.112 0.000 2.044 19 K HA -0.063 4.258 4.320 0.001 0.000 0.204 19 K C 0.112 176.662 176.600 -0.083 0.000 1.049 19 K CA 0.658 56.865 56.287 -0.132 0.000 0.945 19 K CB -0.323 32.048 32.500 -0.216 0.000 0.724 19 K HN 0.269 nan 8.250 nan 0.000 0.440 20 H N 1.766 120.852 119.070 0.028 0.000 3.001 20 H HA -0.058 4.499 4.556 0.001 0.000 0.334 20 H C 1.083 176.442 175.328 0.052 0.000 1.034 20 H CA 0.543 56.618 56.048 0.045 0.000 1.420 20 H CB 1.121 30.914 29.762 0.052 0.000 1.405 20 H HN 0.362 nan 8.280 nan 0.000 0.593 21 E N 2.532 122.849 120.200 0.195 0.000 2.152 21 E HA -0.154 4.197 4.350 0.001 0.000 0.192 21 E C 1.395 178.085 176.600 0.150 0.000 0.983 21 E CA 0.378 56.857 56.400 0.132 0.000 0.818 21 E CB 0.056 29.820 29.700 0.107 0.000 0.758 21 E HN 0.530 nan 8.360 nan 0.000 0.467 22 F N 0.990 120.966 119.950 0.043 0.000 2.234 22 F HA 0.000 4.528 4.527 0.001 0.000 0.299 22 F C 2.006 177.839 175.800 0.056 0.000 1.087 22 F CA 1.226 59.232 58.000 0.011 0.000 1.340 22 F CB -0.407 38.554 39.000 -0.065 0.000 1.031 22 F HN 0.078 nan 8.300 nan 0.000 0.500 23 A N -0.205 122.663 122.820 0.079 0.000 1.902 23 A HA -0.190 4.131 4.320 0.001 0.000 0.217 23 A C 2.204 179.790 177.584 0.003 0.000 1.181 23 A CA 1.470 53.533 52.037 0.043 0.000 0.623 23 A CB -0.692 18.398 19.000 0.149 0.000 0.818 23 A HN 0.419 nan 8.150 nan 0.000 0.443 24 Q N -0.270 119.541 119.800 0.019 0.000 2.084 24 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 24 Q C 2.255 178.245 176.000 -0.017 0.000 0.978 24 Q CA 1.613 57.428 55.803 0.021 0.000 0.844 24 Q CB -0.298 28.458 28.738 0.030 0.000 0.898 24 Q HN 0.711 nan 8.270 nan 0.000 0.426 25 R N -0.024 120.418 120.500 -0.097 0.000 2.096 25 R HA -0.051 4.290 4.340 0.001 0.000 0.235 25 R C 2.454 178.637 176.300 -0.196 0.000 1.127 25 R CA 0.808 56.818 56.100 -0.150 0.000 0.968 25 R CB -0.239 29.938 30.300 -0.206 0.000 0.861 25 R HN 0.197 nan 8.270 nan 0.000 0.440 26 L N 0.166 121.219 121.223 -0.283 0.000 2.056 26 L HA -0.138 4.203 4.340 0.001 0.000 0.207 26 L C 2.289 179.211 176.870 0.088 0.000 1.078 26 L CA 1.138 55.882 54.840 -0.161 0.000 0.749 26 L CB -0.286 41.716 42.059 -0.096 0.000 0.901 26 L HN 0.175 nan 8.230 nan 0.000 0.433 27 I N -0.027 120.662 120.570 0.197 0.000 2.179 27 I HA -0.283 3.887 4.170 0.001 0.000 0.242 27 I C 2.160 178.411 176.117 0.223 0.000 1.088 27 I CA 1.109 62.600 61.300 0.318 0.000 1.357 27 I CB -0.386 37.752 38.000 0.231 0.000 1.051 27 I HN 0.346 nan 8.210 nan 0.000 0.409 28 N N 1.188 119.953 118.700 0.108 0.000 2.166 28 N HA -0.127 4.613 4.740 0.001 0.000 0.186 28 N C 1.850 177.388 175.510 0.047 0.000 1.019 28 N CA 1.586 54.675 53.050 0.065 0.000 0.856 28 N CB -0.403 38.101 38.487 0.028 0.000 0.993 28 N HN 0.357 nan 8.380 nan 0.000 0.426 29 A N 0.440 123.283 122.820 0.038 0.000 1.930 29 A HA -0.085 4.236 4.320 0.001 0.000 0.217 29 A C 2.078 179.701 177.584 0.066 0.000 1.175 29 A CA 0.734 52.786 52.037 0.025 0.000 0.627 29 A CB -0.845 18.155 19.000 0.001 0.000 0.815 29 A HN 0.263 nan 8.150 nan 0.000 0.443 30 F N 1.042 120.964 119.950 -0.047 0.000 2.102 30 F HA -0.158 4.369 4.527 0.001 0.000 0.298 30 F C 2.110 177.915 175.800 0.008 0.000 1.105 30 F CA 2.155 60.145 58.000 -0.017 0.000 1.239 30 F CB -0.270 38.627 39.000 -0.171 0.000 0.991 30 F HN 0.129 nan 8.300 nan 0.000 0.474 31 K N 0.216 120.564 120.400 -0.087 0.000 2.057 31 K HA -0.132 4.189 4.320 0.001 0.000 0.207 31 K C 2.343 178.801 176.600 -0.236 0.000 1.049 31 K CA 1.300 57.464 56.287 -0.206 0.000 0.931 31 K CB -0.654 31.836 32.500 -0.017 0.000 0.714 31 K HN 0.358 nan 8.250 nan 0.000 0.440 32 A N 1.786 124.515 122.820 -0.150 0.000 1.877 32 A HA -0.190 4.130 4.320 0.001 0.000 0.216 32 A C 2.006 179.442 177.584 -0.246 0.000 1.186 32 A CA 1.494 53.440 52.037 -0.152 0.000 0.620 32 A CB -0.287 18.660 19.000 -0.089 0.000 0.822 32 A HN 0.161 nan 8.150 nan 0.000 0.443 33 E N -0.106 119.916 120.200 -0.297 0.000 2.106 33 E HA -0.072 4.278 4.350 0.001 0.000 0.192 33 E C 2.355 178.392 176.600 -0.938 0.000 0.984 33 E CA 1.127 57.225 56.400 -0.503 0.000 0.806 33 E CB -0.654 28.839 29.700 -0.345 0.000 0.750 33 E HN 0.557 nan 8.360 nan 0.000 0.458 34 A N 1.691 123.958 122.820 -0.922 0.000 1.908 34 A HA -0.254 4.066 4.320 0.001 0.000 0.218 34 A C 2.180 179.500 177.584 -0.440 0.000 1.181 34 A CA 2.135 53.681 52.037 -0.818 0.000 0.627 34 A CB -0.449 18.117 19.000 -0.724 0.000 0.818 34 A HN 0.205 nan 8.150 nan 0.000 0.445 35 K N -0.381 119.810 120.400 -0.348 0.000 2.057 35 K HA -0.010 4.311 4.320 0.001 0.000 0.206 35 K C 2.047 178.515 176.600 -0.219 0.000 1.050 35 K CA 1.206 57.360 56.287 -0.222 0.000 0.935 35 K CB -0.357 32.040 32.500 -0.171 0.000 0.715 35 K HN 0.330 nan 8.250 nan 0.000 0.439 36 A N 1.126 123.789 122.820 -0.260 0.000 2.070 36 A HA -0.109 4.212 4.320 0.001 0.000 0.220 36 A C 1.395 178.846 177.584 -0.221 0.000 1.159 36 A CA 1.413 53.320 52.037 -0.217 0.000 0.656 36 A CB -0.326 18.546 19.000 -0.214 0.000 0.800 36 A HN 0.418 nan 8.150 nan 0.000 0.453 37 N N -0.366 118.161 118.700 -0.289 0.000 2.235 37 N HA 0.070 4.810 4.740 0.001 0.000 0.209 37 N C -0.688 174.689 175.510 -0.221 0.000 1.122 37 N CA 0.175 53.102 53.050 -0.205 0.000 0.845 37 N CB 0.248 38.633 38.487 -0.169 0.000 1.004 37 N HN 0.433 nan 8.380 nan 0.000 0.499 38 K N -0.012 120.262 120.400 -0.209 0.000 3.117 38 K HA -0.214 4.106 4.320 0.001 0.000 0.269 38 K C -1.068 175.376 176.600 -0.259 0.000 1.098 38 K CA 0.754 56.911 56.287 -0.216 0.000 0.785 38 K CB -1.812 30.555 32.500 -0.221 0.000 1.242 38 K HN 0.240 nan 8.250 nan 0.000 0.491 39 Y N 0.673 120.871 120.300 -0.170 0.000 2.487 39 Y HA 0.312 4.862 4.550 0.001 0.000 0.337 39 Y C 0.814 176.627 175.900 -0.145 0.000 1.076 39 Y CA -1.044 56.975 58.100 -0.134 0.000 1.115 39 Y CB 1.408 39.791 38.460 -0.128 0.000 1.235 39 Y HN 0.067 nan 8.280 nan 0.000 0.468 40 E N 1.198 121.463 120.200 0.108 0.000 2.313 40 E HA 0.676 5.027 4.350 0.001 0.000 0.272 40 E C -1.299 175.302 176.600 0.002 0.000 1.038 40 E CA -0.611 55.806 56.400 0.028 0.000 0.863 40 E CB 0.874 30.598 29.700 0.040 0.000 1.060 40 E HN 0.697 nan 8.360 nan 0.000 0.402 41 A N 4.681 127.486 122.820 -0.025 0.000 2.343 41 A HA 0.542 4.862 4.320 0.001 0.000 0.316 41 A C -1.189 176.475 177.584 0.133 0.000 1.104 41 A CA -0.638 51.392 52.037 -0.010 0.000 0.768 41 A CB 0.689 19.572 19.000 -0.195 0.000 1.213 41 A HN 0.598 nan 8.150 nan 0.000 0.456 42 L N 2.959 124.308 121.223 0.210 0.000 2.333 42 L HA 0.590 4.931 4.340 0.001 0.000 0.280 42 L C -0.918 176.145 176.870 0.321 0.000 1.004 42 L CA -0.825 54.152 54.840 0.229 0.000 0.820 42 L CB 1.955 44.137 42.059 0.205 0.000 1.247 42 L HN 0.456 nan 8.230 nan 0.000 0.416 43 V N 2.554 122.652 119.914 0.306 0.000 2.495 43 V HA 0.820 4.941 4.120 0.001 0.000 0.298 43 V C -0.148 176.059 176.094 0.187 0.000 1.031 43 V CA -0.488 61.970 62.300 0.264 0.000 0.871 43 V CB 1.749 33.731 31.823 0.266 0.000 0.988 43 V HN 0.835 nan 8.190 nan 0.000 0.432 44 A N 2.957 125.849 122.820 0.119 0.000 2.414 44 A HA 0.921 5.242 4.320 0.001 0.000 0.306 44 A C -0.229 177.300 177.584 -0.091 0.000 1.054 44 A CA -0.498 51.550 52.037 0.018 0.000 0.724 44 A CB 1.982 20.966 19.000 -0.027 0.000 1.267 44 A HN 0.924 nan 8.150 nan 0.000 0.418 45 T N -1.102 113.402 114.554 -0.083 0.000 2.824 45 T HA 0.540 4.890 4.350 0.001 0.000 0.282 45 T C 0.657 175.305 174.700 -0.087 0.000 0.993 45 T CA 0.122 62.162 62.100 -0.101 0.000 0.967 45 T CB 1.453 70.276 68.868 -0.074 0.000 0.960 45 T HN 1.241 nan 8.240 nan 0.000 0.441 46 S N 1.459 117.106 115.700 -0.089 0.000 2.556 46 S HA 0.084 4.555 4.470 0.001 0.000 0.216 46 S C 0.547 175.110 174.600 -0.062 0.000 0.970 46 S CA -0.292 57.864 58.200 -0.073 0.000 0.912 46 S CB -0.599 62.559 63.200 -0.069 0.000 0.790 46 S HN 0.787 nan 8.310 nan 0.000 0.504 47 Q N 2.076 121.840 119.800 -0.061 0.000 2.443 47 Q HA -0.166 4.174 4.340 0.001 0.000 0.337 47 Q C -0.364 175.605 176.000 -0.052 0.000 1.401 47 Q CA 0.750 56.519 55.803 -0.057 0.000 0.943 47 Q CB -2.533 26.174 28.738 -0.052 0.000 1.177 47 Q HN 0.656 nan 8.270 nan 0.000 0.394 48 N N -1.953 116.720 118.700 -0.044 0.000 2.721 48 N HA -0.203 4.538 4.740 0.001 0.000 0.249 48 N C -0.771 174.702 175.510 -0.062 0.000 1.072 48 N CA 1.414 54.442 53.050 -0.036 0.000 0.710 48 N CB -1.065 37.408 38.487 -0.024 0.000 0.993 48 N HN 0.489 nan 8.380 nan 0.000 0.547 49 S N -0.654 115.003 115.700 -0.072 0.000 2.594 49 S HA 0.387 4.858 4.470 0.001 0.000 0.322 49 S C 1.250 175.779 174.600 -0.119 0.000 1.085 49 S CA -0.760 57.384 58.200 -0.093 0.000 1.116 49 S CB 1.008 64.167 63.200 -0.069 0.000 0.979 49 S HN 0.197 nan 8.310 nan 0.000 0.465 50 R N 3.368 123.731 120.500 -0.228 0.000 2.120 50 R HA -0.009 4.332 4.340 0.001 0.000 0.234 50 R C 1.621 177.837 176.300 -0.141 0.000 1.123 50 R CA 1.623 57.507 56.100 -0.360 0.000 0.975 50 R CB -0.279 29.438 30.300 -0.973 0.000 0.866 50 R HN 0.672 nan 8.270 nan 0.000 0.446 51 I N 0.679 121.196 120.570 -0.089 0.000 2.252 51 I HA -0.269 3.902 4.170 0.001 0.000 0.245 51 I C 2.486 178.647 176.117 0.072 0.000 1.102 51 I CA 1.593 62.967 61.300 0.124 0.000 1.385 51 I CB -0.335 37.703 38.000 0.063 0.000 1.064 51 I HN 0.230 nan 8.210 nan 0.000 0.414 52 S N -0.265 115.435 115.700 -0.000 0.000 2.428 52 S HA -0.180 4.290 4.470 0.001 0.000 0.230 52 S C 1.848 176.426 174.600 -0.037 0.000 1.014 52 S CA 0.908 59.091 58.200 -0.028 0.000 0.957 52 S CB -0.301 62.870 63.200 -0.049 0.000 0.784 52 S HN 0.497 nan 8.310 nan 0.000 0.499 53 E N 1.562 121.755 120.200 -0.012 0.000 2.072 53 E HA -0.162 4.188 4.350 0.001 0.000 0.191 53 E C 2.373 178.984 176.600 0.018 0.000 0.985 53 E CA 0.771 57.166 56.400 -0.009 0.000 0.801 53 E CB -0.125 29.586 29.700 0.017 0.000 0.750 53 E HN 0.604 nan 8.360 nan 0.000 0.452 54 R N 0.354 120.910 120.500 0.093 0.000 2.070 54 R HA -0.153 4.187 4.340 0.001 0.000 0.233 54 R C 2.142 178.440 176.300 -0.005 0.000 1.137 54 R CA 1.798 57.941 56.100 0.072 0.000 0.945 54 R CB -0.016 30.354 30.300 0.116 0.000 0.845 54 R HN 0.096 nan 8.270 nan 0.000 0.430 55 E N 0.670 120.859 120.200 -0.018 0.000 2.153 55 E HA -0.227 4.124 4.350 0.001 0.000 0.194 55 E C 1.986 178.506 176.600 -0.133 0.000 0.988 55 E CA 1.258 57.620 56.400 -0.063 0.000 0.811 55 E CB -0.185 29.481 29.700 -0.056 0.000 0.746 55 E HN 0.557 nan 8.360 nan 0.000 0.466 56 Q N -0.014 119.679 119.800 -0.179 0.000 2.167 56 Q HA -0.016 4.325 4.340 0.001 0.000 0.202 56 Q C 2.323 178.032 176.000 -0.485 0.000 0.970 56 Q CA 0.730 56.306 55.803 -0.378 0.000 0.855 56 Q CB -0.015 28.515 28.738 -0.346 0.000 0.911 56 Q HN 0.300 nan 8.270 nan 0.000 0.438 57 I N 0.277 120.738 120.570 -0.181 0.000 2.233 57 I HA -0.270 3.900 4.170 0.001 0.000 0.243 57 I C 2.020 178.147 176.117 0.018 0.000 1.093 57 I CA 0.961 62.259 61.300 -0.004 0.000 1.380 57 I CB -0.181 37.855 38.000 0.059 0.000 1.067 57 I HN 0.207 nan 8.210 nan 0.000 0.413 58 L N 0.384 121.595 121.223 -0.021 0.000 2.083 58 L HA -0.221 4.120 4.340 0.001 0.000 0.209 58 L C 2.580 179.467 176.870 0.028 0.000 1.083 58 L CA 1.233 56.079 54.840 0.010 0.000 0.752 58 L CB -0.567 41.482 42.059 -0.017 0.000 0.899 58 L HN 0.271 nan 8.230 nan 0.000 0.433 59 E N 0.443 120.606 120.200 -0.062 0.000 2.072 59 E HA -0.199 4.152 4.350 0.001 0.000 0.191 59 E C 1.977 178.649 176.600 0.120 0.000 0.985 59 E CA 1.454 57.838 56.400 -0.027 0.000 0.801 59 E CB -0.168 29.433 29.700 -0.165 0.000 0.750 59 E HN 0.271 nan 8.360 nan 0.000 0.452 60 F N 0.008 120.003 119.950 0.076 0.000 2.134 60 F HA -0.123 4.405 4.527 0.001 0.000 0.299 60 F C 2.382 178.225 175.800 0.072 0.000 1.097 60 F CA 0.856 58.898 58.000 0.069 0.000 1.264 60 F CB -1.028 38.004 39.000 0.053 0.000 1.001 60 F HN -0.034 nan 8.300 nan 0.000 0.479 61 V N -0.467 119.610 119.914 0.271 0.000 2.343 61 V HA -0.329 3.792 4.120 0.001 0.000 0.247 61 V C 2.376 178.564 176.094 0.157 0.000 1.051 61 V CA 2.353 64.758 62.300 0.176 0.000 1.036 61 V CB -0.944 30.959 31.823 0.134 0.000 0.654 61 V HN 0.378 nan 8.190 nan 0.000 0.451 62 H N 0.097 119.217 119.070 0.082 0.000 2.387 62 H HA -0.083 4.474 4.556 0.001 0.000 0.299 62 H C 1.850 177.222 175.328 0.073 0.000 1.090 62 H CA 1.656 57.740 56.048 0.060 0.000 1.332 62 H CB -0.217 29.568 29.762 0.039 0.000 1.386 62 H HN 0.361 nan 8.280 nan 0.000 0.516 63 L N 0.447 121.723 121.223 0.089 0.000 2.610 63 L HA -0.018 4.323 4.340 0.001 0.000 0.232 63 L C 0.423 177.306 176.870 0.022 0.000 1.149 63 L CA 0.576 55.441 54.840 0.041 0.000 0.872 63 L CB -0.196 41.965 42.059 0.171 0.000 0.992 63 L HN 0.307 nan 8.230 nan 0.000 0.447 64 K N -0.033 120.384 120.400 0.028 0.000 3.150 64 K HA -0.151 4.170 4.320 0.001 0.000 0.267 64 K C 0.104 176.733 176.600 0.049 0.000 1.028 64 K CA 0.434 56.739 56.287 0.031 0.000 0.753 64 K CB -2.198 30.301 32.500 -0.002 0.000 1.288 64 K HN 0.334 nan 8.250 nan 0.000 0.473 65 V N -2.220 117.732 119.914 0.063 0.000 3.096 65 V HA 0.034 4.155 4.120 0.001 0.000 0.306 65 V C 1.362 177.473 176.094 0.028 0.000 1.088 65 V CA 0.507 62.821 62.300 0.023 0.000 1.129 65 V CB 1.323 33.110 31.823 -0.059 0.000 1.014 65 V HN 0.276 nan 8.190 nan 0.000 0.486 66 D N 1.593 122.008 120.400 0.025 0.000 2.277 66 D HA 0.331 4.972 4.640 0.001 0.000 0.208 66 D C 0.483 176.802 176.300 0.032 0.000 0.962 66 D CA 1.382 55.423 54.000 0.068 0.000 0.865 66 D CB 0.233 41.138 40.800 0.174 0.000 0.939 66 D HN 1.222 nan 8.370 nan 0.000 0.510 67 A N -0.720 122.061 122.820 -0.065 0.000 2.599 67 A HA 0.563 4.884 4.320 0.001 0.000 0.294 67 A C -1.611 175.899 177.584 -0.124 0.000 1.055 67 A CA -0.689 51.326 52.037 -0.036 0.000 0.683 67 A CB 0.808 19.777 19.000 -0.050 0.000 1.278 67 A HN 0.067 nan 8.150 nan 0.000 0.412 68 I N 1.503 122.100 120.570 0.045 0.000 2.466 68 I HA 0.503 4.674 4.170 0.001 0.000 0.289 68 I C -1.341 174.996 176.117 0.367 0.000 1.026 68 I CA -0.430 60.899 61.300 0.049 0.000 1.078 68 I CB 1.673 39.747 38.000 0.123 0.000 1.249 68 I HN 0.481 nan 8.210 nan 0.000 0.429 69 F N 6.442 126.382 119.950 -0.015 0.000 2.436 69 F HA 0.605 5.133 4.527 0.001 0.000 0.340 69 F C 0.127 176.072 175.800 0.240 0.000 1.113 69 F CA -1.341 56.688 58.000 0.049 0.000 1.022 69 F CB 1.407 40.274 39.000 -0.221 0.000 1.128 69 F HN 0.130 nan 8.300 nan 0.000 0.466 70 I N 2.063 122.845 120.570 0.353 0.000 2.533 70 I HA 0.325 4.496 4.170 0.001 0.000 0.290 70 I C -0.550 175.692 176.117 0.209 0.000 1.056 70 I CA -0.422 61.021 61.300 0.238 0.000 1.057 70 I CB 2.450 40.536 38.000 0.143 0.000 1.240 70 I HN 0.370 nan 8.210 nan 0.000 0.423 71 T N 3.309 117.948 114.554 0.142 0.000 3.060 71 T HA 0.203 4.553 4.350 0.001 0.000 0.367 71 T C -0.012 174.719 174.700 0.050 0.000 1.229 71 T CA -0.281 61.893 62.100 0.124 0.000 1.104 71 T CB 0.822 69.788 68.868 0.164 0.000 1.083 71 T HN 0.634 nan 8.240 nan 0.000 0.524 72 T N 1.937 116.532 114.554 0.068 0.000 2.816 72 T HA 0.470 4.821 4.350 0.001 0.000 0.282 72 T C 1.121 175.865 174.700 0.073 0.000 0.993 72 T CA -0.574 61.563 62.100 0.063 0.000 0.994 72 T CB 0.584 69.499 68.868 0.078 0.000 1.025 72 T HN 0.533 nan 8.240 nan 0.000 0.529 73 L N 0.526 121.785 121.223 0.060 0.000 2.500 73 L HA 0.455 4.796 4.340 0.001 0.000 0.219 73 L C -0.144 176.764 176.870 0.064 0.000 1.057 73 L CA 0.487 55.361 54.840 0.057 0.000 0.854 73 L CB 0.559 42.625 42.059 0.012 0.000 1.078 73 L HN 0.535 nan 8.230 nan 0.000 0.480 74 D N -0.069 120.374 120.400 0.072 0.000 2.365 74 D HA 0.015 4.656 4.640 0.001 0.000 0.235 74 D C 0.036 176.421 176.300 0.141 0.000 1.368 74 D CA -0.100 53.961 54.000 0.100 0.000 1.001 74 D CB 1.077 41.915 40.800 0.064 0.000 1.364 74 D HN 0.305 nan 8.370 nan 0.000 0.577 75 D N 1.939 122.428 120.400 0.148 0.000 2.310 75 D HA -0.109 4.532 4.640 0.001 0.000 0.212 75 D C 1.423 177.797 176.300 0.123 0.000 0.965 75 D CA 0.414 54.490 54.000 0.127 0.000 0.879 75 D CB 0.386 41.256 40.800 0.117 0.000 0.921 75 D HN 0.200 nan 8.370 nan 0.000 0.510 76 V N 0.054 120.054 119.914 0.143 0.000 2.446 76 V HA -0.176 3.945 4.120 0.001 0.000 0.244 76 V C 2.244 178.412 176.094 0.123 0.000 1.039 76 V CA 0.915 63.286 62.300 0.118 0.000 1.045 76 V CB -0.893 30.998 31.823 0.114 0.000 0.681 76 V HN 0.098 nan 8.190 nan 0.000 0.459 77 Y N 1.827 122.145 120.300 0.029 0.000 2.128 77 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 77 Y C 2.058 177.966 175.900 0.014 0.000 1.154 77 Y CA 2.274 60.385 58.100 0.018 0.000 1.149 77 Y CB -0.113 38.356 38.460 0.016 0.000 0.976 77 Y HN 0.397 nan 8.280 nan 0.000 0.505 78 I N -1.801 118.856 120.570 0.146 0.000 3.749 78 I HA 0.270 4.441 4.170 0.001 0.000 0.314 78 I C 1.942 178.062 176.117 0.005 0.000 1.278 78 I CA 0.654 61.987 61.300 0.055 0.000 1.158 78 I CB -0.843 37.222 38.000 0.108 0.000 1.018 78 I HN 0.173 nan 8.210 nan 0.000 0.435 79 G N 2.197 110.992 108.800 -0.009 0.000 2.446 79 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 79 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 79 G C 1.774 176.657 174.900 -0.028 0.000 1.168 79 G CA 1.295 46.388 45.100 -0.011 0.000 0.771 79 G HN 0.598 nan 8.290 nan 0.000 0.551 80 S N 1.164 116.830 115.700 -0.057 0.000 2.383 80 S HA 0.196 4.667 4.470 0.001 0.000 0.227 80 S C 2.612 177.191 174.600 -0.035 0.000 1.026 80 S CA 1.464 59.634 58.200 -0.051 0.000 0.981 80 S CB -0.461 62.694 63.200 -0.074 0.000 0.818 80 S HN 0.620 nan 8.310 nan 0.000 0.472 81 A N 2.133 124.930 122.820 -0.038 0.000 1.902 81 A HA 0.103 4.423 4.320 0.001 0.000 0.217 81 A C 2.242 179.833 177.584 0.011 0.000 1.181 81 A CA 1.440 53.469 52.037 -0.012 0.000 0.623 81 A CB -0.863 18.133 19.000 -0.007 0.000 0.818 81 A HN 0.578 nan 8.150 nan 0.000 0.443 82 I N -0.264 120.312 120.570 0.010 0.000 2.286 82 I HA -0.260 3.910 4.170 0.001 0.000 0.248 82 I C 2.375 178.493 176.117 0.003 0.000 1.115 82 I CA 1.577 62.885 61.300 0.013 0.000 1.392 82 I CB -0.480 37.522 38.000 0.004 0.000 1.065 82 I HN 0.451 nan 8.210 nan 0.000 0.418 83 E N 0.348 120.546 120.200 -0.004 0.000 2.204 83 E HA -0.256 4.095 4.350 0.001 0.000 0.194 83 E C 1.917 178.520 176.600 0.005 0.000 0.989 83 E CA 0.888 57.285 56.400 -0.005 0.000 0.824 83 E CB -0.025 29.670 29.700 -0.009 0.000 0.756 83 E HN 0.368 nan 8.360 nan 0.000 0.477 84 E N 1.168 121.373 120.200 0.009 0.000 2.047 84 E HA -0.136 4.215 4.350 0.001 0.000 0.191 84 E C 1.936 178.555 176.600 0.032 0.000 0.987 84 E CA 1.301 57.712 56.400 0.019 0.000 0.799 84 E CB -0.213 29.499 29.700 0.019 0.000 0.752 84 E HN 0.231 nan 8.360 nan 0.000 0.449 85 A N 0.951 123.794 122.820 0.039 0.000 1.908 85 A HA -0.271 4.050 4.320 0.001 0.000 0.218 85 A C 2.163 179.770 177.584 0.038 0.000 1.181 85 A CA 2.044 54.112 52.037 0.052 0.000 0.627 85 A CB -0.612 18.424 19.000 0.061 0.000 0.818 85 A HN 0.244 nan 8.150 nan 0.000 0.445 86 K N -0.171 120.241 120.400 0.020 0.000 2.057 86 K HA -0.156 4.164 4.320 0.001 0.000 0.207 86 K C 2.012 178.628 176.600 0.027 0.000 1.049 86 K CA 1.657 57.954 56.287 0.016 0.000 0.931 86 K CB -0.192 32.307 32.500 -0.002 0.000 0.714 86 K HN 0.435 nan 8.250 nan 0.000 0.440 87 K N -0.188 120.226 120.400 0.023 0.000 2.152 87 K HA -0.113 4.208 4.320 0.001 0.000 0.206 87 K C 1.770 178.389 176.600 0.031 0.000 1.048 87 K CA 1.238 57.539 56.287 0.024 0.000 0.933 87 K CB -0.057 32.455 32.500 0.020 0.000 0.721 87 K HN 0.201 nan 8.250 nan 0.000 0.447 88 A N 0.266 123.109 122.820 0.038 0.000 2.238 88 A HA 0.179 4.500 4.320 0.001 0.000 0.208 88 A C 1.194 178.808 177.584 0.049 0.000 1.177 88 A CA 0.736 52.799 52.037 0.043 0.000 0.804 88 A CB -0.270 18.761 19.000 0.051 0.000 0.823 88 A HN 0.402 nan 8.150 nan 0.000 0.482 89 G N -0.665 108.167 108.800 0.053 0.000 2.160 89 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 89 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 89 G C -0.056 174.898 174.900 0.089 0.000 1.022 89 G CA 0.343 45.485 45.100 0.069 0.000 0.741 89 G HN 0.506 nan 8.290 nan 0.000 0.508 90 I N 2.260 122.877 120.570 0.077 0.000 2.354 90 I HA 0.294 4.465 4.170 0.001 0.000 0.286 90 I C -1.750 174.400 176.117 0.055 0.000 1.007 90 I CA -2.426 58.922 61.300 0.081 0.000 1.167 90 I CB 1.876 39.921 38.000 0.075 0.000 1.320 90 I HN -0.066 nan 8.210 nan 0.000 0.458 91 P HA 0.068 nan 4.420 nan 0.000 0.271 91 P C -0.751 176.499 177.300 -0.083 0.000 1.216 91 P CA -0.050 62.982 63.100 -0.114 0.000 0.776 91 P CB 2.162 33.767 31.700 -0.159 0.000 0.881 92 V N 4.611 124.362 119.914 -0.272 0.000 2.604 92 V HA 0.616 4.737 4.120 0.001 0.000 0.305 92 V C -1.472 174.379 176.094 -0.405 0.000 1.043 92 V CA -0.745 61.478 62.300 -0.129 0.000 0.888 92 V CB 0.863 32.651 31.823 -0.058 0.000 0.995 92 V HN 0.276 nan 8.190 nan 0.000 0.429 93 F N 4.798 124.721 119.950 -0.045 0.000 2.507 93 F HA 0.814 5.342 4.527 0.001 0.000 0.325 93 F C 0.526 176.209 175.800 -0.193 0.000 1.116 93 F CA -0.405 57.475 58.000 -0.200 0.000 0.930 93 F CB 2.102 40.818 39.000 -0.475 0.000 1.146 93 F HN 0.706 nan 8.300 nan 0.000 0.447 94 A N 3.964 126.777 122.820 -0.012 0.000 2.301 94 A HA 0.785 5.106 4.320 0.001 0.000 0.298 94 A C -0.840 176.723 177.584 -0.035 0.000 1.185 94 A CA -0.324 51.708 52.037 -0.008 0.000 0.830 94 A CB 0.044 19.027 19.000 -0.028 0.000 1.112 94 A HN 0.585 nan 8.150 nan 0.000 0.508 95 I N 1.998 122.566 120.570 -0.003 0.000 2.474 95 I HA 0.435 4.606 4.170 0.001 0.000 0.294 95 I C 0.680 176.849 176.117 0.087 0.000 1.005 95 I CA 0.280 61.569 61.300 -0.017 0.000 1.113 95 I CB 1.737 39.673 38.000 -0.106 0.000 1.289 95 I HN 0.939 nan 8.210 nan 0.000 0.436 96 D N 2.387 122.849 120.400 0.103 0.000 3.322 96 D HA -0.236 4.405 4.640 0.001 0.000 0.190 96 D C 0.461 176.828 176.300 0.112 0.000 1.485 96 D CA 1.939 56.031 54.000 0.154 0.000 2.184 96 D CB -0.200 40.742 40.800 0.236 0.000 1.315 96 D HN 0.653 nan 8.370 nan 0.000 0.435 100 R N 4.037 124.408 120.500 -0.215 0.000 2.391 100 R HA 0.593 4.933 4.340 0.001 0.000 0.310 100 R C -0.859 175.416 176.300 -0.041 0.000 1.174 100 R CA 0.095 56.124 56.100 -0.118 0.000 1.118 100 R CB 0.883 31.181 30.300 -0.002 0.000 1.134 100 R HN 0.617 nan 8.270 nan 0.000 0.524 101 S N 2.410 118.074 115.700 -0.059 0.000 2.562 101 S HA 0.068 4.539 4.470 0.001 0.000 0.274 101 S C -0.175 174.392 174.600 -0.056 0.000 1.160 101 S CA -0.857 57.318 58.200 -0.041 0.000 0.933 101 S CB 1.183 64.361 63.200 -0.037 0.000 1.100 101 S HN 0.715 nan 8.310 nan 0.000 0.468 102 D N 3.321 123.696 120.400 -0.041 0.000 2.378 102 D HA 0.152 4.793 4.640 0.001 0.000 0.227 102 D C 1.366 177.634 176.300 -0.053 0.000 1.012 102 D CA 0.795 54.769 54.000 -0.044 0.000 0.905 102 D CB 0.082 40.866 40.800 -0.026 0.000 0.895 102 D HN 0.481 nan 8.370 nan 0.000 0.532 103 A N 0.087 122.873 122.820 -0.056 0.000 2.238 103 A HA 0.277 4.598 4.320 0.001 0.000 0.210 103 A C 0.693 178.211 177.584 -0.109 0.000 1.179 103 A CA -0.193 51.807 52.037 -0.062 0.000 0.827 103 A CB 0.313 19.289 19.000 -0.039 0.000 0.856 103 A HN 0.173 nan 8.150 nan 0.000 0.488 104 V N 0.545 120.379 119.914 -0.133 0.000 2.394 104 V HA 0.123 4.244 4.120 0.001 0.000 0.282 104 V C 1.486 177.412 176.094 -0.280 0.000 1.031 104 V CA -0.248 61.927 62.300 -0.209 0.000 0.881 104 V CB 1.514 33.241 31.823 -0.161 0.000 0.982 104 V HN 0.188 nan 8.190 nan 0.000 0.451 105 V N 3.424 123.037 119.914 -0.502 0.000 2.307 105 V HA -0.036 4.085 4.120 0.001 0.000 0.245 105 V C 0.958 176.859 176.094 -0.321 0.000 1.045 105 V CA 1.958 63.937 62.300 -0.534 0.000 1.024 105 V CB 0.078 31.246 31.823 -1.091 0.000 0.651 105 V HN 0.865 nan 8.190 nan 0.000 0.449 106 S N -2.094 113.415 115.700 -0.319 0.000 2.578 106 S HA 0.483 4.954 4.470 0.001 0.000 0.272 106 S C -1.153 173.458 174.600 0.020 0.000 1.145 106 S CA -0.485 57.696 58.200 -0.033 0.000 0.835 106 S CB 2.085 65.432 63.200 0.244 0.000 1.104 106 S HN 0.196 nan 8.310 nan 0.000 0.458 107 S N 1.912 117.626 115.700 0.024 0.000 2.449 107 S HA 0.679 5.150 4.470 0.001 0.000 0.310 107 S C -1.092 173.562 174.600 0.090 0.000 1.096 107 S CA -0.439 57.771 58.200 0.017 0.000 1.095 107 S CB 0.719 63.889 63.200 -0.051 0.000 1.007 107 S HN 0.511 nan 8.310 nan 0.000 0.474 108 I N 3.535 124.151 120.570 0.076 0.000 2.382 108 I HA 0.490 4.661 4.170 0.001 0.000 0.286 108 I C 0.505 176.684 176.117 0.103 0.000 1.002 108 I CA 0.081 61.444 61.300 0.104 0.000 1.135 108 I CB 1.528 39.518 38.000 -0.017 0.000 1.288 108 I HN 0.744 nan 8.210 nan 0.000 0.448 109 T N 0.718 115.384 114.554 0.186 0.000 2.754 109 T HA 0.616 4.967 4.350 0.001 0.000 0.296 109 T C -0.130 174.710 174.700 0.234 0.000 1.205 109 T CA -0.793 61.422 62.100 0.190 0.000 1.009 109 T CB 1.133 70.113 68.868 0.186 0.000 1.368 109 T HN 0.241 nan 8.240 nan 0.000 0.509 110 S N 1.185 116.959 115.700 0.123 0.000 2.645 110 S HA 0.408 4.878 4.470 0.001 0.000 0.266 110 S C 0.283 174.834 174.600 -0.083 0.000 1.258 110 S CA -0.693 57.529 58.200 0.037 0.000 0.990 110 S CB 0.209 63.368 63.200 -0.068 0.000 0.967 110 S HN 0.773 nan 8.310 nan 0.000 0.556 111 N N 1.950 120.471 118.700 -0.298 0.000 2.663 111 N HA 0.110 4.851 4.740 0.001 0.000 0.250 111 N C 0.408 175.700 175.510 -0.364 0.000 1.129 111 N CA -0.101 52.501 53.050 -0.746 0.000 0.995 111 N CB -0.437 37.638 38.487 -0.686 0.000 1.324 111 N HN 0.404 nan 8.380 nan 0.000 0.512 112 N N 1.592 120.144 118.700 -0.246 0.000 2.223 112 N HA -0.111 4.630 4.740 0.001 0.000 0.185 112 N C 0.439 175.893 175.510 -0.095 0.000 1.016 112 N CA 0.851 53.825 53.050 -0.126 0.000 0.863 112 N CB 0.271 38.727 38.487 -0.051 0.000 0.983 112 N HN 0.666 nan 8.380 nan 0.000 0.429 116 G N 1.507 110.326 108.800 0.033 0.000 2.418 116 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 116 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 116 G C 1.192 176.104 174.900 0.021 0.000 1.158 116 G CA 1.187 46.352 45.100 0.109 0.000 0.771 116 G HN 0.461 nan 8.290 nan 0.000 0.545 117 E N 0.258 120.433 120.200 -0.041 0.000 2.106 117 E HA -0.126 4.225 4.350 0.001 0.000 0.192 117 E C 2.555 179.106 176.600 -0.082 0.000 0.984 117 E CA 0.779 57.118 56.400 -0.101 0.000 0.806 117 E CB -0.186 29.466 29.700 -0.078 0.000 0.750 117 E HN 0.517 nan 8.360 nan 0.000 0.458 118 Q N 0.291 120.070 119.800 -0.035 0.000 2.084 118 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 118 Q C 2.127 178.148 176.000 0.034 0.000 0.978 118 Q CA 0.920 56.721 55.803 -0.002 0.000 0.844 118 Q CB -0.010 28.723 28.738 -0.008 0.000 0.898 118 Q HN 0.159 nan 8.270 nan 0.000 0.426 119 L N 0.081 121.329 121.223 0.042 0.000 2.141 119 L HA -0.082 4.259 4.340 0.001 0.000 0.209 119 L C 2.167 179.112 176.870 0.124 0.000 1.094 119 L CA 1.623 56.532 54.840 0.115 0.000 0.763 119 L CB -1.106 41.023 42.059 0.115 0.000 0.908 119 L HN 0.139 nan 8.230 nan 0.000 0.437 120 A N -1.863 120.876 122.820 -0.136 0.000 1.898 120 A HA -0.209 4.112 4.320 0.001 0.000 0.216 120 A C 2.597 180.048 177.584 -0.222 0.000 1.181 120 A CA 1.848 53.568 52.037 -0.529 0.000 0.620 120 A CB -0.852 17.566 19.000 -0.971 0.000 0.819 120 A HN 0.398 nan 8.150 nan 0.000 0.442 121 S N -1.926 113.699 115.700 -0.124 0.000 2.368 121 S HA -0.204 4.266 4.470 0.001 0.000 0.225 121 S C 1.897 176.494 174.600 -0.004 0.000 1.030 121 S CA 1.657 59.818 58.200 -0.064 0.000 0.999 121 S CB -0.559 62.621 63.200 -0.032 0.000 0.844 121 S HN 0.647 nan 8.310 nan 0.000 0.459 122 Y N 1.669 121.948 120.300 -0.035 0.000 2.145 122 Y HA -0.056 4.495 4.550 0.001 0.000 0.286 122 Y C 1.973 177.880 175.900 0.011 0.000 1.145 122 Y CA 1.884 59.983 58.100 -0.001 0.000 1.148 122 Y CB -0.415 38.058 38.460 0.023 0.000 0.981 122 Y HN 0.282 nan 8.280 nan 0.000 0.507 123 I N 0.530 121.176 120.570 0.126 0.000 2.226 123 I HA -0.332 3.838 4.170 0.001 0.000 0.245 123 I C 2.575 178.658 176.117 -0.057 0.000 1.100 123 I CA 1.867 63.207 61.300 0.066 0.000 1.374 123 I CB -0.450 37.678 38.000 0.214 0.000 1.057 123 I HN 0.237 nan 8.210 nan 0.000 0.413 124 K N 1.139 121.496 120.400 -0.072 0.000 2.032 124 K HA -0.228 4.093 4.320 0.001 0.000 0.209 124 K C 1.864 178.398 176.600 -0.110 0.000 1.048 124 K CA 1.998 58.235 56.287 -0.083 0.000 0.927 124 K CB -0.061 32.382 32.500 -0.095 0.000 0.712 124 K HN 0.227 nan 8.250 nan 0.000 0.441 125 N N 0.983 119.590 118.700 -0.155 0.000 2.106 125 N HA -0.157 4.584 4.740 0.001 0.000 0.188 125 N C 1.657 177.039 175.510 -0.215 0.000 1.029 125 N CA 1.348 54.295 53.050 -0.172 0.000 0.848 125 N CB -0.356 38.021 38.487 -0.184 0.000 1.007 125 N HN 0.288 nan 8.380 nan 0.000 0.423 126 E N 0.792 120.783 120.200 -0.348 0.000 2.110 126 E HA 0.004 4.355 4.350 0.001 0.000 0.193 126 E C 1.946 178.459 176.600 -0.146 0.000 0.988 126 E CA 0.594 56.804 56.400 -0.318 0.000 0.804 126 E CB -0.278 29.123 29.700 -0.499 0.000 0.745 126 E HN 0.294 nan 8.360 nan 0.000 0.458 127 L N -0.128 121.033 121.223 -0.104 0.000 2.012 127 L HA -0.195 4.146 4.340 0.001 0.000 0.210 127 L C 2.414 179.254 176.870 -0.050 0.000 1.073 127 L CA 1.220 56.031 54.840 -0.049 0.000 0.748 127 L CB -0.414 41.630 42.059 -0.024 0.000 0.891 127 L HN 0.214 nan 8.230 nan 0.000 0.431 128 I N -0.429 120.104 120.570 -0.062 0.000 2.202 128 I HA -0.291 3.880 4.170 0.001 0.000 0.242 128 I C 2.555 178.642 176.117 -0.050 0.000 1.091 128 I CA 1.377 62.647 61.300 -0.051 0.000 1.368 128 I CB -0.289 37.680 38.000 -0.053 0.000 1.058 128 I HN 0.194 nan 8.210 nan 0.000 0.410 129 K N 0.355 120.715 120.400 -0.066 0.000 2.097 129 K HA -0.196 4.124 4.320 0.001 0.000 0.206 129 K C 2.100 178.675 176.600 -0.042 0.000 1.049 129 K CA 1.335 57.589 56.287 -0.056 0.000 0.933 129 K CB -0.112 32.345 32.500 -0.072 0.000 0.717 129 K HN 0.479 nan 8.250 nan 0.000 0.442 130 Q N -0.600 119.173 119.800 -0.044 0.000 2.259 130 Q HA -0.038 4.303 4.340 0.001 0.000 0.201 130 Q C 1.963 177.949 176.000 -0.022 0.000 0.938 130 Q CA 1.511 57.297 55.803 -0.027 0.000 0.872 130 Q CB 0.387 29.113 28.738 -0.021 0.000 0.971 130 Q HN 0.393 nan 8.270 nan 0.000 0.494 131 T N -3.589 110.950 114.554 -0.025 0.000 3.022 131 T HA 0.250 4.600 4.350 0.001 0.000 0.250 131 T C 1.407 176.094 174.700 -0.021 0.000 1.060 131 T CA 0.627 62.715 62.100 -0.022 0.000 1.013 131 T CB 0.557 69.413 68.868 -0.021 0.000 0.982 131 T HN 0.393 nan 8.240 nan 0.000 0.508 132 G N 2.000 110.786 108.800 -0.023 0.000 2.168 132 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 132 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 132 G C 0.010 174.899 174.900 -0.020 0.000 0.997 132 G CA 0.236 45.323 45.100 -0.021 0.000 0.708 132 G HN 0.760 nan 8.290 nan 0.000 0.520 133 R N -0.721 119.767 120.500 -0.020 0.000 2.750 133 R HA 0.646 4.987 4.340 0.001 0.000 0.281 133 R C 0.824 177.113 176.300 -0.019 0.000 0.972 133 R CA -0.123 55.967 56.100 -0.017 0.000 0.912 133 R CB 1.639 31.930 30.300 -0.014 0.000 1.187 133 R HN 0.137 nan 8.270 nan 0.000 0.464 134 S N 0.384 116.074 115.700 -0.017 0.000 2.501 134 S HA 0.017 4.488 4.470 0.001 0.000 0.220 134 S C 0.339 174.931 174.600 -0.012 0.000 0.997 134 S CA 0.456 58.645 58.200 -0.019 0.000 0.919 134 S CB 0.332 63.521 63.200 -0.019 0.000 0.778 134 S HN 0.584 nan 8.310 nan 0.000 0.523 135 T N 1.791 116.341 114.554 -0.006 0.000 2.832 135 T HA 0.586 4.937 4.350 0.001 0.000 0.296 135 T C -0.005 174.702 174.700 0.011 0.000 0.968 135 T CA -0.099 62.002 62.100 0.003 0.000 1.107 135 T CB 1.248 70.118 68.868 0.004 0.000 0.916 135 T HN 0.363 nan 8.240 nan 0.000 0.517 136 G N 2.606 111.421 108.800 0.025 0.000 2.733 136 G HA2 0.516 4.476 3.960 0.001 0.000 0.289 136 G HA3 0.516 4.476 3.960 0.001 0.000 0.289 136 G C -0.950 173.996 174.900 0.076 0.000 1.473 136 G CA -0.905 44.223 45.100 0.046 0.000 1.123 136 G HN 0.569 nan 8.290 nan 0.000 0.544 137 R N 1.990 122.547 120.500 0.095 0.000 2.207 137 R HA 0.471 4.812 4.340 0.001 0.000 0.334 137 R C -0.415 175.996 176.300 0.185 0.000 1.013 137 R CA -0.430 55.747 56.100 0.129 0.000 0.858 137 R CB 1.599 31.976 30.300 0.129 0.000 1.094 137 R HN 0.420 nan 8.270 nan 0.000 0.457 138 I N 2.661 123.340 120.570 0.181 0.000 2.441 138 I HA 0.276 4.446 4.170 0.001 0.000 0.295 138 I C -0.206 175.989 176.117 0.130 0.000 0.994 138 I CA -1.050 60.368 61.300 0.197 0.000 1.144 138 I CB 2.031 40.183 38.000 0.253 0.000 1.314 138 I HN 0.232 nan 8.210 nan 0.000 0.445 139 V N 6.350 126.304 119.914 0.066 0.000 2.427 139 V HA 0.416 4.537 4.120 0.001 0.000 0.286 139 V C -0.435 175.620 176.094 -0.065 0.000 1.034 139 V CA -0.133 62.125 62.300 -0.070 0.000 0.893 139 V CB 1.656 33.300 31.823 -0.299 0.000 0.982 139 V HN 0.875 nan 8.190 nan 0.000 0.452 140 E N 6.172 126.316 120.200 -0.093 0.000 2.158 140 E HA 0.488 4.839 4.350 0.001 0.000 0.271 140 E C -1.309 175.119 176.600 -0.288 0.000 0.911 140 E CA -0.677 55.631 56.400 -0.154 0.000 0.767 140 E CB 1.556 31.220 29.700 -0.059 0.000 1.120 140 E HN 0.768 nan 8.360 nan 0.000 0.405 141 I N 4.665 125.007 120.570 -0.380 0.000 2.382 141 I HA 0.170 4.341 4.170 0.001 0.000 0.285 141 I C 0.512 176.240 176.117 -0.649 0.000 1.007 141 I CA -0.556 60.500 61.300 -0.407 0.000 1.142 141 I CB 1.596 39.428 38.000 -0.280 0.000 1.289 141 I HN 0.525 nan 8.210 nan 0.000 0.453 142 T N 2.273 116.369 114.554 -0.764 0.000 2.881 142 T HA 0.634 4.984 4.350 0.001 0.000 0.278 142 T C 0.591 174.862 174.700 -0.716 0.000 0.982 142 T CA -0.560 60.884 62.100 -1.092 0.000 0.989 142 T CB 1.772 70.110 68.868 -0.885 0.000 1.058 142 T HN 0.539 nan 8.240 nan 0.000 0.529 143 G N 0.309 108.670 108.800 -0.733 0.000 2.510 143 G HA2 0.489 4.450 3.960 0.001 0.000 0.280 143 G HA3 0.489 4.450 3.960 0.001 0.000 0.280 143 G C 0.278 174.735 174.900 -0.738 0.000 1.386 143 G CA -0.363 43.929 45.100 -1.348 0.000 1.047 143 G HN 1.186 nan 8.290 nan 0.000 0.527 144 T N -1.397 112.779 114.554 -0.630 0.000 2.934 144 T HA 0.426 4.777 4.350 0.001 0.000 0.306 144 T C 0.777 175.400 174.700 -0.128 0.000 1.042 144 T CA 0.056 62.033 62.100 -0.204 0.000 1.145 144 T CB 0.518 69.389 68.868 0.004 0.000 0.982 144 T HN 1.168 nan 8.240 nan 0.000 0.544 145 A N 3.826 126.580 122.820 -0.110 0.000 2.521 145 A HA 0.194 4.515 4.320 0.001 0.000 0.237 145 A C 1.536 179.090 177.584 -0.049 0.000 1.087 145 A CA 0.058 52.042 52.037 -0.088 0.000 0.777 145 A CB -0.388 18.562 19.000 -0.083 0.000 1.035 145 A HN 1.508 nan 8.150 nan 0.000 0.510 146 N N -1.859 116.806 118.700 -0.059 0.000 2.651 146 N HA -0.215 4.526 4.740 0.001 0.000 0.249 146 N C -0.074 175.400 175.510 -0.061 0.000 1.054 146 N CA 1.067 54.077 53.050 -0.066 0.000 0.765 146 N CB -2.308 36.144 38.487 -0.057 0.000 0.988 146 N HN 1.380 nan 8.380 nan 0.000 0.543 147 V N -4.368 115.540 119.914 -0.011 0.000 2.427 147 V HA 0.324 4.445 4.120 0.001 0.000 0.286 147 V C 1.506 177.641 176.094 0.067 0.000 1.034 147 V CA -1.028 61.315 62.300 0.072 0.000 0.893 147 V CB 0.948 32.861 31.823 0.150 0.000 0.982 147 V HN 0.077 nan 8.190 nan 0.000 0.452 148 Y N 2.860 123.206 120.300 0.077 0.000 2.062 148 Y HA -0.288 4.263 4.550 0.001 0.000 0.273 148 Y C 2.793 178.741 175.900 0.080 0.000 1.206 148 Y CA 2.962 61.108 58.100 0.076 0.000 1.125 148 Y CB -0.913 37.592 38.460 0.074 0.000 0.951 148 Y HN 0.774 nan 8.280 nan 0.000 0.501 149 T N -1.021 113.677 114.554 0.241 0.000 2.684 149 T HA -0.212 4.139 4.350 0.001 0.000 0.267 149 T C 1.865 176.644 174.700 0.131 0.000 1.036 149 T CA 1.987 64.185 62.100 0.162 0.000 1.148 149 T CB -0.652 68.305 68.868 0.148 0.000 0.863 149 T HN 0.418 nan 8.240 nan 0.000 0.436 150 T N 2.557 117.213 114.554 0.169 0.000 2.674 150 T HA -0.113 4.238 4.350 0.001 0.000 0.265 150 T C 2.066 176.849 174.700 0.138 0.000 1.039 150 T CA 1.130 63.329 62.100 0.165 0.000 1.150 150 T CB -0.419 68.508 68.868 0.099 0.000 0.864 150 T HN 0.301 nan 8.240 nan 0.000 0.427 151 N N 1.067 119.822 118.700 0.092 0.000 2.166 151 N HA -0.072 4.669 4.740 0.001 0.000 0.186 151 N C 1.924 177.506 175.510 0.121 0.000 1.019 151 N CA 1.027 54.139 53.050 0.104 0.000 0.856 151 N CB -0.269 38.223 38.487 0.008 0.000 0.993 151 N HN 0.573 nan 8.380 nan 0.000 0.426 152 E N 0.532 120.785 120.200 0.088 0.000 2.072 152 E HA -0.064 4.287 4.350 0.001 0.000 0.191 152 E C 2.039 178.668 176.600 0.049 0.000 0.985 152 E CA 0.758 57.201 56.400 0.072 0.000 0.801 152 E CB -0.001 29.746 29.700 0.078 0.000 0.750 152 E HN 0.302 nan 8.360 nan 0.000 0.452 153 R N -0.365 120.134 120.500 -0.002 0.000 2.115 153 R HA -0.129 4.212 4.340 0.001 0.000 0.230 153 R C 2.318 178.686 176.300 0.113 0.000 1.111 153 R CA 1.255 57.322 56.100 -0.055 0.000 0.976 153 R CB -0.252 29.821 30.300 -0.380 0.000 0.870 153 R HN 0.234 nan 8.270 nan 0.000 0.445 154 H N 0.736 119.845 119.070 0.066 0.000 2.307 154 H HA -0.040 4.517 4.556 0.001 0.000 0.303 154 H C 2.081 177.539 175.328 0.217 0.000 1.073 154 H CA 1.649 57.848 56.048 0.252 0.000 1.338 154 H CB 0.071 29.968 29.762 0.226 0.000 1.389 154 H HN -0.163 nan 8.280 nan 0.000 0.503 155 R N 0.377 120.910 120.500 0.055 0.000 2.091 155 R HA -0.033 4.308 4.340 0.001 0.000 0.238 155 R C 2.570 178.859 176.300 -0.020 0.000 1.136 155 R CA 1.633 57.713 56.100 -0.032 0.000 0.959 155 R CB -1.208 29.110 30.300 0.030 0.000 0.856 155 R HN 0.511 nan 8.270 nan 0.000 0.437 156 G N -0.896 107.921 108.800 0.028 0.000 2.418 156 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 156 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 156 G C 1.433 176.329 174.900 -0.006 0.000 1.158 156 G CA 0.667 45.771 45.100 0.007 0.000 0.771 156 G HN 0.396 nan 8.290 nan 0.000 0.545 157 F N 1.135 121.018 119.950 -0.111 0.000 2.134 157 F HA 0.055 4.583 4.527 0.001 0.000 0.299 157 F C 2.511 178.215 175.800 -0.160 0.000 1.097 157 F CA 1.074 58.959 58.000 -0.191 0.000 1.264 157 F CB -0.112 38.743 39.000 -0.243 0.000 1.001 157 F HN 0.021 nan 8.300 nan 0.000 0.479 158 L N -0.046 121.157 121.223 -0.033 0.000 2.046 158 L HA -0.257 4.084 4.340 0.001 0.000 0.208 158 L C 2.385 179.169 176.870 -0.143 0.000 1.077 158 L CA 1.581 56.356 54.840 -0.109 0.000 0.747 158 L CB -0.720 41.244 42.059 -0.159 0.000 0.896 158 L HN 0.078 nan 8.230 nan 0.000 0.432 159 K N -0.012 120.313 120.400 -0.124 0.000 2.097 159 K HA -0.116 4.204 4.320 0.001 0.000 0.206 159 K C 2.033 178.543 176.600 -0.150 0.000 1.049 159 K CA 1.259 57.481 56.287 -0.108 0.000 0.933 159 K CB -0.422 32.032 32.500 -0.076 0.000 0.717 159 K HN 0.394 nan 8.250 nan 0.000 0.442 160 G N 1.409 110.071 108.800 -0.230 0.000 2.598 160 G HA2 -0.123 3.837 3.960 0.001 0.000 0.215 160 G HA3 -0.123 3.837 3.960 0.001 0.000 0.215 160 G C 1.349 176.062 174.900 -0.312 0.000 1.131 160 G CA 0.562 45.492 45.100 -0.282 0.000 0.785 160 G HN 0.451 nan 8.290 nan 0.000 0.539 161 I N -2.056 118.323 120.570 -0.318 0.000 4.154 161 I HA 0.307 4.477 4.170 0.001 0.000 0.334 161 I C 1.976 178.011 176.117 -0.137 0.000 1.371 161 I CA 0.404 61.557 61.300 -0.245 0.000 1.110 161 I CB 0.104 37.932 38.000 -0.287 0.000 1.085 161 I HN 0.200 nan 8.210 nan 0.000 0.398 162 E N 1.887 122.015 120.200 -0.119 0.000 2.171 162 E HA -0.244 4.107 4.350 0.001 0.000 0.197 162 E C 0.648 177.213 176.600 -0.058 0.000 0.997 162 E CA 1.592 57.948 56.400 -0.073 0.000 0.810 162 E CB -0.520 29.141 29.700 -0.065 0.000 0.738 162 E HN 0.559 nan 8.360 nan 0.000 0.467 163 N N 1.045 119.705 118.700 -0.065 0.000 2.276 163 N HA 0.040 4.781 4.740 0.001 0.000 0.212 163 N C -0.620 174.860 175.510 -0.049 0.000 1.127 163 N CA 0.267 53.287 53.050 -0.050 0.000 0.834 163 N CB 0.662 39.121 38.487 -0.048 0.000 1.014 163 N HN 0.191 nan 8.380 nan 0.000 0.491 164 E N 1.004 121.170 120.200 -0.057 0.000 2.256 164 E HA 0.189 4.540 4.350 0.001 0.000 0.243 164 E C -1.638 174.942 176.600 -0.033 0.000 0.925 164 E CA -1.687 54.684 56.400 -0.050 0.000 0.748 164 E CB 1.701 31.360 29.700 -0.068 0.000 1.206 164 E HN 0.113 nan 8.360 nan 0.000 0.428 165 P HA -0.142 nan 4.420 nan 0.000 0.222 165 P C 0.999 178.296 177.300 -0.006 0.000 1.147 165 P CA 1.151 64.244 63.100 -0.012 0.000 0.790 165 P CB 0.137 31.831 31.700 -0.011 0.000 0.780 166 T N -3.683 110.865 114.554 -0.009 0.000 3.100 166 T HA 0.193 4.544 4.350 0.001 0.000 0.253 166 T C 0.792 175.495 174.700 0.005 0.000 1.118 166 T CA -0.056 62.043 62.100 -0.002 0.000 1.058 166 T CB -0.342 68.522 68.868 -0.007 0.000 0.953 166 T HN -0.011 nan 8.240 nan 0.000 0.515 167 L N 2.526 123.749 121.223 0.000 0.000 2.322 167 L HA 0.679 5.020 4.340 0.001 0.000 0.281 167 L C -0.239 176.651 176.870 0.033 0.000 1.014 167 L CA -0.744 54.105 54.840 0.015 0.000 0.815 167 L CB 1.822 43.872 42.059 -0.015 0.000 1.247 167 L HN 0.338 nan 8.230 nan 0.000 0.421 168 S N 2.969 118.711 115.700 0.069 0.000 2.537 168 S HA 0.571 5.041 4.470 0.001 0.000 0.270 168 S C -0.866 173.811 174.600 0.129 0.000 1.142 168 S CA -0.842 57.410 58.200 0.087 0.000 0.870 168 S CB 1.527 64.766 63.200 0.064 0.000 1.112 168 S HN 0.448 nan 8.310 nan 0.000 0.466 169 I N 3.698 124.358 120.570 0.149 0.000 2.308 169 I HA 0.127 4.298 4.170 0.001 0.000 0.293 169 I C 1.454 177.634 176.117 0.104 0.000 1.078 169 I CA -0.527 60.869 61.300 0.160 0.000 1.292 169 I CB 1.308 39.431 38.000 0.205 0.000 1.423 169 I HN 0.743 nan 8.210 nan 0.000 0.493 170 V N 1.322 121.290 119.914 0.090 0.000 3.129 170 V HA 0.148 4.268 4.120 0.001 0.000 0.259 170 V C 0.268 176.380 176.094 0.031 0.000 1.116 170 V CA 0.891 63.230 62.300 0.065 0.000 1.127 170 V CB -0.352 31.520 31.823 0.083 0.000 0.742 170 V HN 0.771 nan 8.190 nan 0.000 0.474 171 D N -1.077 119.329 120.400 0.010 0.000 2.787 171 D HA 0.472 5.112 4.640 0.001 0.000 0.215 171 D C -1.409 174.854 176.300 -0.061 0.000 1.246 171 D CA 0.066 54.045 54.000 -0.035 0.000 0.798 171 D CB 2.129 42.886 40.800 -0.071 0.000 1.649 171 D HN 0.119 nan 8.370 nan 0.000 0.507 172 S N 2.576 118.228 115.700 -0.080 0.000 2.779 172 S HA 0.701 5.172 4.470 0.001 0.000 0.293 172 S C -1.587 172.909 174.600 -0.174 0.000 1.150 172 S CA -0.524 57.596 58.200 -0.133 0.000 1.057 172 S CB 0.842 63.973 63.200 -0.114 0.000 1.021 172 S HN 0.421 nan 8.310 nan 0.000 0.485 173 V N 3.839 123.625 119.914 -0.213 0.000 3.040 173 V HA 0.803 4.924 4.120 0.001 0.000 0.312 173 V C -0.176 175.761 176.094 -0.262 0.000 1.115 173 V CA -0.557 61.620 62.300 -0.206 0.000 0.998 173 V CB 2.329 34.053 31.823 -0.166 0.000 1.042 173 V HN 0.834 nan 8.190 nan 0.000 0.433 174 S N 2.551 118.108 115.700 -0.238 0.000 2.562 174 S HA 0.590 5.061 4.470 0.001 0.000 0.275 174 S C 0.837 175.296 174.600 -0.236 0.000 1.281 174 S CA 0.295 58.331 58.200 -0.272 0.000 1.045 174 S CB 1.148 64.206 63.200 -0.236 0.000 0.962 174 S HN 1.370 nan 8.310 nan 0.000 0.503 175 G N 2.348 110.984 108.800 -0.274 0.000 3.192 175 G HA2 0.130 4.091 3.960 0.001 0.000 0.239 175 G HA3 0.130 4.091 3.960 0.001 0.000 0.239 175 G C 0.347 175.148 174.900 -0.165 0.000 1.084 175 G CA -0.432 44.549 45.100 -0.198 0.000 0.784 175 G HN 0.832 nan 8.290 nan 0.000 0.540 176 N N 0.131 118.694 118.700 -0.227 0.000 2.693 176 N HA -0.235 4.506 4.740 0.001 0.000 0.249 176 N C -0.230 175.278 175.510 -0.004 0.000 1.119 176 N CA 1.198 54.157 53.050 -0.151 0.000 0.717 176 N CB -1.170 37.285 38.487 -0.054 0.000 1.071 176 N HN 0.467 nan 8.380 nan 0.000 0.555 177 Y N -2.264 118.030 120.300 -0.011 0.000 3.721 177 Y HA -0.279 4.272 4.550 0.001 0.000 0.218 177 Y C 0.543 176.524 175.900 0.136 0.000 1.188 177 Y CA 1.134 59.245 58.100 0.020 0.000 1.607 177 Y CB -1.882 36.558 38.460 -0.033 0.000 1.496 177 Y HN 0.360 nan 8.280 nan 0.000 0.626 178 D N -1.282 119.220 120.400 0.170 0.000 2.505 178 D HA 0.404 5.045 4.640 0.001 0.000 0.249 178 D C -1.800 174.537 176.300 0.061 0.000 1.082 178 D CA -2.333 51.740 54.000 0.122 0.000 0.839 178 D CB 1.809 42.647 40.800 0.064 0.000 1.317 178 D HN -0.228 nan 8.370 nan 0.000 0.497 179 P HA -0.138 nan 4.420 nan 0.000 0.216 179 P C 1.296 178.602 177.300 0.010 0.000 1.153 179 P CA 0.560 63.680 63.100 0.033 0.000 0.848 179 P CB 0.284 32.006 31.700 0.037 0.000 0.787 180 V N -0.557 119.360 119.914 0.006 0.000 2.270 180 V HA -0.227 3.894 4.120 0.001 0.000 0.245 180 V C 2.320 178.405 176.094 -0.015 0.000 1.043 180 V CA 2.556 64.853 62.300 -0.005 0.000 1.014 180 V CB -1.932 29.887 31.823 -0.007 0.000 0.645 180 V HN 0.163 nan 8.190 nan 0.000 0.447 181 T N 0.113 114.656 114.554 -0.018 0.000 2.699 181 T HA -0.212 4.139 4.350 0.001 0.000 0.268 181 T C 2.136 176.806 174.700 -0.049 0.000 1.036 181 T CA 2.022 64.100 62.100 -0.035 0.000 1.147 181 T CB -0.326 68.519 68.868 -0.039 0.000 0.862 181 T HN 0.498 nan 8.240 nan 0.000 0.446 182 S N 0.713 116.386 115.700 -0.045 0.000 2.368 182 S HA -0.120 4.351 4.470 0.001 0.000 0.225 182 S C 2.056 176.624 174.600 -0.053 0.000 1.030 182 S CA 1.102 59.265 58.200 -0.061 0.000 0.999 182 S CB -0.280 62.890 63.200 -0.049 0.000 0.844 182 S HN 0.602 nan 8.310 nan 0.000 0.459 183 E N 1.291 121.472 120.200 -0.032 0.000 2.077 183 E HA -0.197 4.154 4.350 0.001 0.000 0.193 183 E C 2.327 178.909 176.600 -0.031 0.000 0.989 183 E CA 0.866 57.252 56.400 -0.024 0.000 0.800 183 E CB -0.062 29.631 29.700 -0.010 0.000 0.746 183 E HN 0.387 nan 8.360 nan 0.000 0.452 184 R N 0.446 120.926 120.500 -0.034 0.000 2.073 184 R HA -0.059 4.282 4.340 0.001 0.000 0.234 184 R C 1.134 177.404 176.300 -0.050 0.000 1.134 184 R CA 0.839 56.917 56.100 -0.036 0.000 0.952 184 R CB -0.241 30.039 30.300 -0.034 0.000 0.850 184 R HN 0.012 nan 8.270 nan 0.000 0.433 188 Q N 0.554 120.328 119.800 -0.044 0.000 2.079 188 Q HA -0.040 4.301 4.340 0.001 0.000 0.200 188 Q C 1.809 177.779 176.000 -0.050 0.000 0.974 188 Q CA 1.953 57.731 55.803 -0.043 0.000 0.840 188 Q CB 0.209 28.915 28.738 -0.053 0.000 0.898 188 Q HN 0.158 nan 8.270 nan 0.000 0.430 189 V N 1.050 120.913 119.914 -0.085 0.000 2.343 189 V HA -0.274 3.847 4.120 0.001 0.000 0.247 189 V C 2.108 178.169 176.094 -0.056 0.000 1.051 189 V CA 1.639 63.868 62.300 -0.117 0.000 1.036 189 V CB -0.431 31.246 31.823 -0.242 0.000 0.654 189 V HN 0.357 nan 8.190 nan 0.000 0.451 190 I N 0.143 120.701 120.570 -0.019 0.000 2.226 190 I HA -0.232 3.938 4.170 0.001 0.000 0.245 190 I C 2.079 178.236 176.117 0.067 0.000 1.100 190 I CA 1.599 62.951 61.300 0.088 0.000 1.374 190 I CB -0.446 37.610 38.000 0.094 0.000 1.057 190 I HN 0.323 nan 8.210 nan 0.000 0.413 191 D N 0.095 120.511 120.400 0.028 0.000 2.312 191 D HA -0.089 4.551 4.640 0.001 0.000 0.211 191 D C 2.268 178.579 176.300 0.019 0.000 0.964 191 D CA 1.278 55.292 54.000 0.022 0.000 0.877 191 D CB -0.054 40.751 40.800 0.008 0.000 0.924 191 D HN 0.353 nan 8.370 nan 0.000 0.515 192 S N -0.453 115.256 115.700 0.014 0.000 2.515 192 S HA 0.105 4.576 4.470 0.001 0.000 0.231 192 S C 1.831 176.450 174.600 0.031 0.000 0.987 192 S CA 0.806 59.013 58.200 0.012 0.000 0.936 192 S CB -0.104 63.094 63.200 -0.004 0.000 0.766 192 S HN 0.271 nan 8.310 nan 0.000 0.528 193 G N 1.081 109.912 108.800 0.053 0.000 2.153 193 G HA2 -0.250 3.711 3.960 0.001 0.000 0.252 193 G HA3 -0.250 3.711 3.960 0.001 0.000 0.252 193 G C -0.004 174.948 174.900 0.086 0.000 0.994 193 G CA 0.262 45.402 45.100 0.067 0.000 0.698 193 G HN 0.634 nan 8.290 nan 0.000 0.521 194 I N 1.506 122.140 120.570 0.107 0.000 2.496 194 I HA 0.244 4.414 4.170 0.001 0.000 0.285 194 I C -1.643 174.617 176.117 0.237 0.000 1.080 194 I CA -1.864 59.513 61.300 0.128 0.000 1.404 194 I CB 0.826 38.879 38.000 0.088 0.000 1.403 194 I HN -0.097 nan 8.210 nan 0.000 0.539 195 P HA 0.264 nan 4.420 nan 0.000 0.276 195 P C -1.083 176.370 177.300 0.254 0.000 1.230 195 P CA -0.019 63.165 63.100 0.140 0.000 0.776 195 P CB 0.435 32.170 31.700 0.060 0.000 0.888 196 F N -0.327 119.635 119.950 0.020 0.000 2.654 196 F HA 0.520 5.048 4.527 0.001 0.000 0.308 196 F C -0.182 175.636 175.800 0.030 0.000 1.108 196 F CA -0.845 57.172 58.000 0.028 0.000 0.957 196 F CB 1.132 40.149 39.000 0.028 0.000 1.309 196 F HN 0.090 nan 8.300 nan 0.000 0.446 197 D N 1.046 121.517 120.400 0.118 0.000 2.454 197 D HA 0.434 5.075 4.640 0.001 0.000 0.214 197 D C 0.186 176.566 176.300 0.133 0.000 1.088 197 D CA 0.675 54.690 54.000 0.026 0.000 0.855 197 D CB 1.536 42.357 40.800 0.035 0.000 1.025 197 D HN 0.722 nan 8.370 nan 0.000 0.502 198 A N 0.360 123.347 122.820 0.277 0.000 2.609 198 A HA 0.605 4.926 4.320 0.001 0.000 0.291 198 A C -1.507 176.247 177.584 0.284 0.000 1.096 198 A CA -0.545 51.650 52.037 0.264 0.000 0.684 198 A CB 1.815 20.940 19.000 0.207 0.000 1.282 198 A HN -0.114 nan 8.150 nan 0.000 0.412 199 V N 1.319 121.363 119.914 0.218 0.000 2.525 199 V HA 0.388 4.509 4.120 0.001 0.000 0.299 199 V C -1.323 174.856 176.094 0.143 0.000 1.034 199 V CA -0.472 61.903 62.300 0.125 0.000 0.863 199 V CB 1.427 33.289 31.823 0.065 0.000 0.999 199 V HN 0.845 nan 8.190 nan 0.000 0.423 200 Y N 4.992 125.239 120.300 -0.089 0.000 2.404 200 Y HA 0.551 5.102 4.550 0.001 0.000 0.344 200 Y C -0.034 175.799 175.900 -0.110 0.000 0.970 200 Y CA -1.364 56.638 58.100 -0.164 0.000 1.180 200 Y CB 0.675 38.811 38.460 -0.541 0.000 1.138 200 Y HN 0.669 nan 8.280 nan 0.000 0.510 201 C N 6.229 125.448 119.300 -0.134 0.000 2.319 201 C HA 0.233 4.694 4.460 0.001 0.000 0.335 201 C C 1.691 176.521 174.990 -0.267 0.000 1.274 201 C CA -0.415 58.471 59.018 -0.220 0.000 1.806 201 C CB 0.043 27.738 27.740 -0.075 0.000 2.329 201 C HN 0.976 nan 8.230 nan 0.000 0.524 202 H N 1.779 120.572 119.070 -0.461 0.000 2.545 202 H HA -0.027 4.530 4.556 0.001 0.000 0.282 202 H C 0.919 176.217 175.328 -0.050 0.000 1.020 202 H CA 0.751 56.606 56.048 -0.322 0.000 1.243 202 H CB 0.273 29.877 29.762 -0.263 0.000 1.377 202 H HN 0.789 nan 8.280 nan 0.000 0.581 203 N N -0.531 118.216 118.700 0.078 0.000 3.185 203 N HA -0.070 4.671 4.740 0.001 0.000 0.238 203 N C -0.589 174.923 175.510 0.004 0.000 1.451 203 N CA -0.431 52.632 53.050 0.022 0.000 0.888 203 N CB 0.929 39.432 38.487 0.027 0.000 1.413 203 N HN -0.268 nan 8.380 nan 0.000 0.511 204 D N 0.154 120.536 120.400 -0.030 0.000 2.219 204 D HA -0.064 4.576 4.640 0.001 0.000 0.205 204 D C 0.659 176.975 176.300 0.028 0.000 0.970 204 D CA 1.105 55.102 54.000 -0.005 0.000 0.851 204 D CB 0.055 40.844 40.800 -0.018 0.000 0.943 204 D HN 0.474 nan 8.370 nan 0.000 0.488 205 D N 0.229 120.661 120.400 0.054 0.000 2.117 205 D HA -0.056 4.584 4.640 0.001 0.000 0.198 205 D C 2.317 178.657 176.300 0.066 0.000 0.982 205 D CA 0.353 54.406 54.000 0.089 0.000 0.828 205 D CB 0.006 40.908 40.800 0.170 0.000 0.967 205 D HN 0.280 nan 8.370 nan 0.000 0.464 206 I N 1.582 122.187 120.570 0.059 0.000 2.226 206 I HA -0.168 4.003 4.170 0.001 0.000 0.245 206 I C 1.602 177.716 176.117 -0.006 0.000 1.100 206 I CA 0.226 61.530 61.300 0.007 0.000 1.374 206 I CB -0.302 37.676 38.000 -0.037 0.000 1.057 206 I HN -0.113 nan 8.210 nan 0.000 0.413 210 V N 2.075 121.986 119.914 -0.005 0.000 2.295 210 V HA -0.071 4.049 4.120 0.001 0.000 0.246 210 V C 2.852 178.961 176.094 0.025 0.000 1.049 210 V CA 2.091 64.389 62.300 -0.003 0.000 1.024 210 V CB -0.572 31.245 31.823 -0.010 0.000 0.648 210 V HN 0.366 nan 8.190 nan 0.000 0.447 211 L N -0.322 120.920 121.223 0.032 0.000 2.042 211 L HA -0.210 4.130 4.340 0.001 0.000 0.210 211 L C 2.629 179.521 176.870 0.037 0.000 1.076 211 L CA 1.786 56.652 54.840 0.042 0.000 0.749 211 L CB -0.574 41.510 42.059 0.041 0.000 0.893 211 L HN 0.359 nan 8.230 nan 0.000 0.432 212 E N 0.425 120.642 120.200 0.027 0.000 2.077 212 E HA -0.195 4.156 4.350 0.001 0.000 0.193 212 E C 2.140 178.754 176.600 0.023 0.000 0.989 212 E CA 1.514 57.928 56.400 0.023 0.000 0.800 212 E CB -0.118 29.592 29.700 0.017 0.000 0.746 212 E HN 0.378 nan 8.360 nan 0.000 0.452 213 A N 0.489 123.322 122.820 0.021 0.000 1.877 213 A HA -0.145 4.176 4.320 0.001 0.000 0.216 213 A C 2.067 179.677 177.584 0.042 0.000 1.186 213 A CA 1.359 53.410 52.037 0.022 0.000 0.620 213 A CB -0.622 18.382 19.000 0.008 0.000 0.822 213 A HN 0.308 nan 8.150 nan 0.000 0.443 214 L N -0.057 121.201 121.223 0.059 0.000 2.046 214 L HA -0.145 4.196 4.340 0.001 0.000 0.208 214 L C 2.401 179.305 176.870 0.057 0.000 1.077 214 L CA 2.250 57.139 54.840 0.082 0.000 0.747 214 L CB -1.322 40.799 42.059 0.104 0.000 0.896 214 L HN 0.549 nan 8.230 nan 0.000 0.432 215 K N 0.623 121.050 120.400 0.045 0.000 2.009 215 K HA -0.209 4.112 4.320 0.001 0.000 0.210 215 K C 2.041 178.658 176.600 0.030 0.000 1.049 215 K CA 1.580 57.888 56.287 0.035 0.000 0.929 215 K CB 0.057 32.576 32.500 0.031 0.000 0.714 215 K HN 0.193 nan 8.250 nan 0.000 0.440 216 K N -0.358 120.059 120.400 0.028 0.000 2.283 216 K HA -0.072 4.249 4.320 0.001 0.000 0.202 216 K C 1.679 178.293 176.600 0.025 0.000 1.048 216 K CA 0.975 57.276 56.287 0.023 0.000 0.948 216 K CB 0.068 32.579 32.500 0.018 0.000 0.742 216 K HN 0.200 nan 8.250 nan 0.000 0.458 217 A N 1.000 123.840 122.820 0.033 0.000 2.275 217 A HA 0.030 4.350 4.320 0.001 0.000 0.212 217 A C 0.031 177.635 177.584 0.033 0.000 1.201 217 A CA 0.051 52.110 52.037 0.037 0.000 0.843 217 A CB -0.090 18.943 19.000 0.055 0.000 0.873 217 A HN 0.247 nan 8.150 nan 0.000 0.492 218 K N -0.846 119.571 120.400 0.029 0.000 3.125 218 K HA -0.161 4.160 4.320 0.001 0.000 0.268 218 K C -0.839 175.773 176.600 0.019 0.000 1.078 218 K CA 0.834 57.134 56.287 0.022 0.000 0.775 218 K CB -1.844 30.665 32.500 0.015 0.000 1.253 218 K HN 0.584 nan 8.250 nan 0.000 0.486 219 I N 1.374 121.961 120.570 0.029 0.000 2.339 219 I HA 0.132 4.303 4.170 0.001 0.000 0.290 219 I C 0.786 176.912 176.117 0.015 0.000 0.994 219 I CA -0.413 60.897 61.300 0.016 0.000 1.191 219 I CB 1.583 39.608 38.000 0.042 0.000 1.343 219 I HN 0.239 nan 8.210 nan 0.000 0.458 220 S N 3.413 119.109 115.700 -0.007 0.000 2.759 220 S HA 0.817 5.288 4.470 0.001 0.000 0.310 220 S C 0.793 175.382 174.600 -0.018 0.000 1.123 220 S CA -0.019 58.181 58.200 0.000 0.000 0.959 220 S CB 1.795 64.997 63.200 0.003 0.000 1.172 220 S HN 1.096 nan 8.310 nan 0.000 0.539 221 G N 0.127 108.925 108.800 -0.002 0.000 2.184 221 G HA2 -0.201 3.760 3.960 0.001 0.000 0.264 221 G HA3 -0.201 3.760 3.960 0.001 0.000 0.264 221 G C -0.152 174.745 174.900 -0.006 0.000 0.975 221 G CA 0.338 45.432 45.100 -0.009 0.000 0.642 221 G HN 0.701 nan 8.290 nan 0.000 0.536 222 K N 0.391 120.797 120.400 0.009 0.000 2.218 222 K HA 0.534 4.855 4.320 0.001 0.000 0.276 222 K C 0.681 177.338 176.600 0.095 0.000 1.022 222 K CA -0.731 55.582 56.287 0.044 0.000 0.946 222 K CB 1.236 33.797 32.500 0.103 0.000 1.000 222 K HN 0.307 nan 8.250 nan 0.000 0.468 223 I N 2.683 123.323 120.570 0.117 0.000 2.379 223 I HA 0.064 4.235 4.170 0.001 0.000 0.290 223 I C -0.258 175.966 176.117 0.179 0.000 1.063 223 I CA -0.580 60.809 61.300 0.148 0.000 1.351 223 I CB 0.749 38.837 38.000 0.146 0.000 1.410 223 I HN 0.009 nan 8.210 nan 0.000 0.505 224 V N 7.611 127.625 119.914 0.167 0.000 2.540 224 V HA 0.490 4.611 4.120 0.001 0.000 0.302 224 V C -0.289 175.887 176.094 0.137 0.000 1.035 224 V CA -0.675 61.715 62.300 0.148 0.000 0.873 224 V CB 2.331 34.223 31.823 0.115 0.000 0.992 224 V HN 0.463 nan 8.190 nan 0.000 0.428 225 V N 3.758 123.756 119.914 0.140 0.000 2.962 225 V HA 1.027 5.148 4.120 0.001 0.000 0.313 225 V C 0.194 176.343 176.094 0.092 0.000 1.099 225 V CA 0.410 62.773 62.300 0.104 0.000 0.971 225 V CB 2.230 34.133 31.823 0.134 0.000 1.028 225 V HN 1.008 nan 8.190 nan 0.000 0.430 226 G N 4.117 112.943 108.800 0.043 0.000 3.176 226 G HA2 0.788 4.748 3.960 0.001 0.000 0.272 226 G HA3 0.788 4.748 3.960 0.001 0.000 0.272 226 G C -1.618 173.274 174.900 -0.013 0.000 1.349 226 G CA -0.716 44.395 45.100 0.017 0.000 0.953 226 G HN 0.763 nan 8.290 nan 0.000 0.559 227 I N -0.514 120.021 120.570 -0.058 0.000 2.656 227 I HA 0.486 4.656 4.170 0.001 0.000 0.292 227 I C -0.688 175.306 176.117 -0.205 0.000 1.144 227 I CA -0.509 60.714 61.300 -0.128 0.000 1.038 227 I CB 2.647 40.571 38.000 -0.127 0.000 1.244 227 I HN 0.601 nan 8.210 nan 0.000 0.420 228 D N 3.110 123.344 120.400 -0.277 0.000 1.576 228 D HA -0.064 4.577 4.640 0.001 0.000 0.261 228 D C 0.871 177.042 176.300 -0.214 0.000 0.548 228 D CA 1.335 55.121 54.000 -0.356 0.000 1.130 228 D CB -0.764 39.871 40.800 -0.276 0.000 1.454 228 D HN 1.013 nan 8.370 nan 0.000 0.804 229 G N 1.326 110.033 108.800 -0.155 0.000 2.165 229 G HA2 -0.225 3.735 3.960 0.001 0.000 0.226 229 G HA3 -0.225 3.735 3.960 0.001 0.000 0.226 229 G C -0.207 174.643 174.900 -0.083 0.000 1.035 229 G CA 0.206 45.214 45.100 -0.153 0.000 0.744 229 G HN 0.293 nan 8.290 nan 0.000 0.501 230 N N 0.174 118.853 118.700 -0.035 0.000 2.479 230 N HA 0.263 5.004 4.740 0.001 0.000 0.257 230 N C 1.952 177.450 175.510 -0.019 0.000 1.232 230 N CA 0.215 53.270 53.050 0.008 0.000 0.920 230 N CB 0.506 39.015 38.487 0.038 0.000 1.105 230 N HN 0.701 nan 8.380 nan 0.000 0.444 231 R N 1.489 121.985 120.500 -0.008 0.000 2.112 231 R HA -0.239 4.102 4.340 0.001 0.000 0.242 231 R C 1.580 177.877 176.300 -0.004 0.000 1.137 231 R CA 2.115 58.206 56.100 -0.015 0.000 0.944 231 R CB -0.878 29.423 30.300 0.002 0.000 0.857 231 R HN 0.516 nan 8.270 nan 0.000 0.435 232 A N 1.148 123.975 122.820 0.012 0.000 1.917 232 A HA -0.167 4.154 4.320 0.001 0.000 0.219 232 A C 2.201 179.799 177.584 0.024 0.000 1.182 232 A CA 1.882 53.931 52.037 0.021 0.000 0.633 232 A CB -0.444 18.572 19.000 0.027 0.000 0.819 232 A HN 0.342 nan 8.150 nan 0.000 0.448 233 I N -0.296 120.283 120.570 0.016 0.000 2.353 233 I HA -0.141 4.029 4.170 0.001 0.000 0.248 233 I C 2.334 178.474 176.117 0.038 0.000 1.119 233 I CA 0.745 62.060 61.300 0.025 0.000 1.417 233 I CB -0.459 37.549 38.000 0.012 0.000 1.078 233 I HN 0.262 nan 8.210 nan 0.000 0.421 234 L N -0.047 121.168 121.223 -0.012 0.000 2.042 234 L HA -0.243 4.097 4.340 0.001 0.000 0.210 234 L C 2.440 179.367 176.870 0.094 0.000 1.076 234 L CA 1.581 56.398 54.840 -0.038 0.000 0.749 234 L CB -0.698 41.216 42.059 -0.242 0.000 0.893 234 L HN 0.306 nan 8.230 nan 0.000 0.432 235 E N 0.059 120.291 120.200 0.054 0.000 2.106 235 E HA -0.195 4.156 4.350 0.001 0.000 0.192 235 E C 2.319 178.969 176.600 0.082 0.000 0.984 235 E CA 1.058 57.501 56.400 0.071 0.000 0.806 235 E CB -0.173 29.554 29.700 0.045 0.000 0.750 235 E HN 0.500 nan 8.360 nan 0.000 0.458 236 A N 1.353 124.217 122.820 0.073 0.000 1.902 236 A HA -0.178 4.143 4.320 0.001 0.000 0.217 236 A C 2.579 180.215 177.584 0.087 0.000 1.181 236 A CA 1.817 53.896 52.037 0.070 0.000 0.623 236 A CB -0.954 18.082 19.000 0.059 0.000 0.818 236 A HN 0.245 nan 8.150 nan 0.000 0.443 237 V N -1.775 118.209 119.914 0.118 0.000 2.515 237 V HA -0.080 4.041 4.120 0.001 0.000 0.250 237 V C 0.777 176.940 176.094 0.114 0.000 1.058 237 V CA 1.063 63.437 62.300 0.123 0.000 1.064 237 V CB -1.035 30.889 31.823 0.169 0.000 0.675 237 V HN 0.362 nan 8.190 nan 0.000 0.461 244 A N 0.276 123.061 122.820 -0.059 0.000 2.567 244 A HA 0.602 4.922 4.320 0.001 0.000 0.291 244 A C -1.528 175.988 177.584 -0.113 0.000 1.048 244 A CA -0.018 51.904 52.037 -0.191 0.000 0.661 244 A CB 2.092 20.680 19.000 -0.686 0.000 1.288 244 A HN -0.042 nan 8.150 nan 0.000 0.424 245 T N -0.400 114.114 114.554 -0.067 0.000 2.894 245 T HA 0.573 4.924 4.350 0.001 0.000 0.309 245 T C -1.672 172.970 174.700 -0.098 0.000 1.208 245 T CA -0.246 61.820 62.100 -0.057 0.000 1.016 245 T CB 1.452 70.305 68.868 -0.025 0.000 1.192 245 T HN 1.242 nan 8.240 nan 0.000 0.491 246 V N 4.479 124.308 119.914 -0.141 0.000 2.364 246 V HA 0.406 4.527 4.120 0.001 0.000 0.272 246 V C 0.227 176.131 176.094 -0.317 0.000 1.036 246 V CA -0.614 61.554 62.300 -0.221 0.000 0.880 246 V CB 1.326 33.042 31.823 -0.178 0.000 0.991 246 V HN 0.770 nan 8.190 nan 0.000 0.460 247 V N 6.366 125.974 119.914 -0.509 0.000 2.488 247 V HA 0.246 4.367 4.120 0.001 0.000 0.277 247 V C 0.361 176.194 176.094 -0.435 0.000 1.046 247 V CA -0.287 61.698 62.300 -0.525 0.000 0.986 247 V CB 0.889 32.245 31.823 -0.778 0.000 0.989 247 V HN 0.894 nan 8.190 nan 0.000 0.475 248 Q N 1.973 121.612 119.800 -0.267 0.000 2.195 248 Q HA 0.573 4.913 4.340 0.001 0.000 0.250 248 Q C -0.283 175.767 176.000 0.082 0.000 0.988 248 Q CA -0.578 55.138 55.803 -0.145 0.000 0.911 248 Q CB 1.802 30.359 28.738 -0.301 0.000 1.258 248 Q HN 0.687 nan 8.270 nan 0.000 0.475 249 S N -0.511 115.292 115.700 0.172 0.000 2.653 249 S HA 0.434 4.905 4.470 0.001 0.000 0.272 249 S C 0.232 174.959 174.600 0.210 0.000 1.221 249 S CA -0.188 58.133 58.200 0.202 0.000 1.149 249 S CB 0.728 64.036 63.200 0.179 0.000 1.029 249 S HN 0.692 nan 8.310 nan 0.000 0.481 250 A N 3.512 126.441 122.820 0.183 0.000 1.933 250 A HA -0.063 4.258 4.320 0.001 0.000 0.218 250 A C 1.910 179.503 177.584 0.015 0.000 1.175 250 A CA 1.687 53.723 52.037 -0.001 0.000 0.628 250 A CB -0.622 18.201 19.000 -0.295 0.000 0.814 250 A HN 0.886 nan 8.150 nan 0.000 0.444 251 E N 0.213 120.436 120.200 0.038 0.000 2.058 251 E HA -0.199 4.152 4.350 0.001 0.000 0.194 251 E C 1.072 177.702 176.600 0.049 0.000 0.997 251 E CA 1.059 57.482 56.400 0.038 0.000 0.801 251 E CB -0.117 29.607 29.700 0.041 0.000 0.746 251 E HN 0.583 nan 8.360 nan 0.000 0.450 256 V N 2.252 122.100 119.914 -0.110 0.000 2.407 256 V HA -0.211 3.910 4.120 0.001 0.000 0.248 256 V C 2.360 178.206 176.094 -0.413 0.000 1.055 256 V CA 2.481 64.606 62.300 -0.290 0.000 1.049 256 V CB -0.542 31.081 31.823 -0.333 0.000 0.662 256 V HN 0.464 nan 8.190 nan 0.000 0.455 257 A N -0.384 122.209 122.820 -0.378 0.000 1.883 257 A HA -0.206 4.114 4.320 0.001 0.000 0.217 257 A C 2.035 179.255 177.584 -0.606 0.000 1.186 257 A CA 1.934 53.583 52.037 -0.647 0.000 0.624 257 A CB -0.754 17.709 19.000 -0.895 0.000 0.822 257 A HN 0.466 nan 8.150 nan 0.000 0.444 258 F N 0.671 120.505 119.950 -0.193 0.000 2.234 258 F HA -0.104 4.424 4.527 0.001 0.000 0.299 258 F C 2.791 178.511 175.800 -0.132 0.000 1.087 258 F CA 1.535 59.476 58.000 -0.098 0.000 1.340 258 F CB -0.259 38.723 39.000 -0.029 0.000 1.031 258 F HN 0.137 nan 8.300 nan 0.000 0.500 259 S N -0.166 115.525 115.700 -0.014 0.000 2.383 259 S HA -0.153 4.318 4.470 0.001 0.000 0.227 259 S C 2.363 176.912 174.600 -0.086 0.000 1.026 259 S CA 0.960 59.133 58.200 -0.045 0.000 0.981 259 S CB -0.620 62.524 63.200 -0.094 0.000 0.818 259 S HN 0.366 nan 8.310 nan 0.000 0.472 260 A N 1.538 124.219 122.820 -0.232 0.000 1.898 260 A HA -0.035 4.286 4.320 0.001 0.000 0.216 260 A C 2.101 179.686 177.584 0.000 0.000 1.181 260 A CA 1.322 53.287 52.037 -0.121 0.000 0.620 260 A CB -0.754 18.130 19.000 -0.195 0.000 0.819 260 A HN 0.419 nan 8.150 nan 0.000 0.442 261 L N -0.027 121.031 121.223 -0.275 0.000 2.013 261 L HA -0.192 4.148 4.340 0.001 0.000 0.212 261 L C 2.187 179.164 176.870 0.178 0.000 1.073 261 L CA 2.399 57.204 54.840 -0.057 0.000 0.753 261 L CB -0.614 41.325 42.059 -0.199 0.000 0.890 261 L HN 0.361 nan 8.230 nan 0.000 0.432 262 K N -0.774 119.701 120.400 0.125 0.000 2.009 262 K HA -0.173 4.147 4.320 0.001 0.000 0.210 262 K C 2.148 178.830 176.600 0.137 0.000 1.049 262 K CA 1.884 58.254 56.287 0.138 0.000 0.929 262 K CB -0.380 32.182 32.500 0.103 0.000 0.714 262 K HN 0.361 nan 8.250 nan 0.000 0.440 263 L N -0.079 121.227 121.223 0.138 0.000 2.083 263 L HA -0.220 4.120 4.340 0.001 0.000 0.209 263 L C 2.550 179.523 176.870 0.172 0.000 1.083 263 L CA 1.309 56.233 54.840 0.140 0.000 0.752 263 L CB -0.451 41.697 42.059 0.150 0.000 0.899 263 L HN 0.348 nan 8.230 nan 0.000 0.433 264 H N -0.276 118.890 119.070 0.159 0.000 2.387 264 H HA -0.155 4.401 4.556 0.001 0.000 0.299 264 H C 2.082 177.487 175.328 0.127 0.000 1.090 264 H CA 2.090 58.239 56.048 0.169 0.000 1.332 264 H CB 0.010 29.939 29.762 0.278 0.000 1.386 264 H HN 0.098 nan 8.280 nan 0.000 0.516 265 T N 0.383 114.993 114.554 0.093 0.000 2.915 265 T HA -0.058 4.292 4.350 0.001 0.000 0.269 265 T C 1.385 176.074 174.700 -0.019 0.000 1.071 265 T CA 1.211 63.324 62.100 0.022 0.000 1.132 265 T CB -0.021 68.914 68.868 0.111 0.000 0.878 265 T HN 0.400 nan 8.240 nan 0.000 0.479 266 K N 1.296 121.700 120.400 0.007 0.000 2.476 266 K HA 0.158 4.479 4.320 0.001 0.000 0.196 266 K C 0.528 177.116 176.600 -0.019 0.000 1.025 266 K CA -0.116 56.173 56.287 0.003 0.000 1.138 266 K CB -0.024 32.492 32.500 0.027 0.000 0.860 266 K HN 0.151 nan 8.250 nan 0.000 0.515 267 N N 1.550 120.208 118.700 -0.070 0.000 2.725 267 N HA -0.155 4.585 4.740 0.001 0.000 0.249 267 N C -1.012 174.485 175.510 -0.021 0.000 1.103 267 N CA 0.713 53.712 53.050 -0.084 0.000 0.707 267 N CB -0.388 38.062 38.487 -0.062 0.000 1.043 267 N HN 0.043 nan 8.380 nan 0.000 0.553 268 K N 0.645 121.054 120.400 0.015 0.000 2.090 268 K HA 0.208 4.529 4.320 0.001 0.000 0.250 268 K C 0.457 177.100 176.600 0.071 0.000 1.004 268 K CA -0.507 55.808 56.287 0.047 0.000 0.919 268 K CB 0.661 33.201 32.500 0.067 0.000 1.045 268 K HN 0.219 nan 8.250 nan 0.000 0.471 269 K N 1.689 122.127 120.400 0.063 0.000 2.368 269 K HA 0.196 4.517 4.320 0.001 0.000 0.282 269 K C -0.492 176.163 176.600 0.093 0.000 1.035 269 K CA 0.051 56.375 56.287 0.062 0.000 0.973 269 K CB 0.290 32.812 32.500 0.037 0.000 0.957 269 K HN 0.418 nan 8.250 nan 0.000 0.474 270 I N 6.105 126.734 120.570 0.098 0.000 2.499 270 I HA 0.268 4.438 4.170 0.001 0.000 0.288 270 I C -2.112 174.019 176.117 0.023 0.000 1.048 270 I CA -2.609 58.773 61.300 0.136 0.000 1.062 270 I CB 1.857 40.003 38.000 0.242 0.000 1.238 270 I HN 0.549 nan 8.210 nan 0.000 0.426 271 P HA 0.042 nan 4.420 nan 0.000 0.266 271 P C 0.117 177.256 177.300 -0.268 0.000 1.195 271 P CA -0.080 62.837 63.100 -0.305 0.000 0.768 271 P CB 0.661 31.951 31.700 -0.683 0.000 0.838 272 D N 1.499 121.767 120.400 -0.220 0.000 2.264 272 D HA -0.080 4.560 4.640 0.001 0.000 0.208 272 D C 0.581 176.764 176.300 -0.195 0.000 0.966 272 D CA 1.400 55.302 54.000 -0.164 0.000 0.864 272 D CB 0.205 40.923 40.800 -0.137 0.000 0.933 272 D HN 0.417 nan 8.370 nan 0.000 0.499 273 R N -1.072 119.218 120.500 -0.349 0.000 2.710 273 R HA 0.589 4.930 4.340 0.001 0.000 0.270 273 R C -1.628 174.305 176.300 -0.612 0.000 1.021 273 R CA -0.752 55.138 56.100 -0.351 0.000 0.889 273 R CB 0.199 30.282 30.300 -0.361 0.000 1.243 273 R HN -0.269 nan 8.270 nan 0.000 0.464 274 F N 0.727 120.538 119.950 -0.232 0.000 2.556 274 F HA 0.531 5.059 4.527 0.002 0.000 0.314 274 F C -0.968 174.771 175.800 -0.102 0.000 1.106 274 F CA -0.669 57.235 58.000 -0.159 0.000 0.911 274 F CB 2.087 41.059 39.000 -0.046 0.000 1.190 274 F HN 0.334 nan 8.300 nan 0.000 0.448 275 Y N 0.814 121.236 120.300 0.202 0.000 2.352 275 Y HA 0.484 5.034 4.550 0.001 0.000 0.339 275 Y C 0.444 176.439 175.900 0.159 0.000 0.992 275 Y CA -1.720 56.465 58.100 0.141 0.000 1.100 275 Y CB 1.731 40.249 38.460 0.098 0.000 1.192 275 Y HN 0.573 nan 8.280 nan 0.000 0.458 276 T N -0.288 114.451 114.554 0.308 0.000 2.928 276 T HA 0.369 4.720 4.350 0.001 0.000 0.284 276 T C -0.641 174.195 174.700 0.226 0.000 1.008 276 T CA -0.683 61.560 62.100 0.238 0.000 1.057 276 T CB 1.108 70.085 68.868 0.182 0.000 1.018 276 T HN 0.446 nan 8.240 nan 0.000 0.493 277 Y N 1.333 121.709 120.300 0.126 0.000 2.480 277 Y HA 0.439 4.989 4.550 0.001 0.000 0.338 277 Y C -0.070 175.900 175.900 0.117 0.000 1.220 277 Y CA 0.127 58.300 58.100 0.121 0.000 1.430 277 Y CB 0.516 39.056 38.460 0.133 0.000 1.311 277 Y HN 0.833 nan 8.280 nan 0.000 0.575 278 S N 5.116 120.326 115.700 -0.818 0.000 2.540 278 S HA 0.506 4.977 4.470 0.001 0.000 0.275 278 S C -1.881 172.225 174.600 -0.822 0.000 1.123 278 S CA -0.670 57.151 58.200 -0.630 0.000 0.907 278 S CB 1.126 64.107 63.200 -0.364 0.000 1.081 278 S HN 0.617 nan 8.310 nan 0.000 0.476 279 Y N 0.496 120.510 120.300 -0.477 0.000 2.545 279 Y HA 0.731 5.281 4.550 0.001 0.000 0.348 279 Y C -0.916 174.942 175.900 -0.070 0.000 1.002 279 Y CA -1.592 56.367 58.100 -0.234 0.000 1.039 279 Y CB 0.652 39.117 38.460 0.008 0.000 1.271 279 Y HN 0.463 nan 8.280 nan 0.000 0.467 280 L N 4.146 125.441 121.223 0.120 0.000 2.361 280 L HA 0.229 4.570 4.340 0.001 0.000 0.278 280 L C -1.355 175.628 176.870 0.188 0.000 1.113 280 L CA -0.003 54.864 54.840 0.046 0.000 0.849 280 L CB -0.015 42.061 42.059 0.029 0.000 1.155 280 L HN 0.936 nan 8.230 nan 0.000 0.452 281 Y N 4.927 125.206 120.300 -0.035 0.000 2.369 281 Y HA 0.316 4.866 4.550 0.001 0.000 0.337 281 Y C 0.067 175.952 175.900 -0.025 0.000 0.961 281 Y CA -0.468 57.660 58.100 0.048 0.000 1.186 281 Y CB 0.797 39.264 38.460 0.012 0.000 1.139 281 Y HN 0.654 nan 8.280 nan 0.000 0.494 282 D N 0.000 120.119 120.400 -0.469 0.000 6.856 282 D HA 0.000 4.641 4.640 0.001 0.000 0.175 282 D CA 0.000 53.801 54.000 -0.331 0.000 0.868 282 D CB 0.000 40.733 40.800 -0.112 0.000 0.688 282 D HN 0.000 nan 8.370 nan 0.000 0.683