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 1wlf_1_A DATA FIRST_RESID 13 DATA SEQUENCE GGAVVTVAFT NARDCFLHLP RRLVAQLHLL QNQAIEVASD HQPTYLSWVE DATA SEQUENCE GRHFNXXXEN VAEINRQVGQ KLGLSSGDQV FLRPCSHVVS CQQVEVEPLS DATA SEQUENCE ADDWEILELH AISLEQHLLD QIRIVFPKAV VPIWVDQQTY IFIQIVTLMP DATA SEQUENCE AAPYGRLETN TKLLIQP 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 13 G C 0.000 174.942 174.900 0.070 0.000 0.946 13 G CA 0.000 45.166 45.100 0.109 0.000 0.502 14 G N -0.799 107.993 108.800 -0.014 0.000 2.333 14 G HA2 0.806 4.802 3.960 0.061 0.000 0.288 14 G HA3 0.806 4.802 3.960 0.061 0.000 0.288 14 G C -1.328 173.364 174.900 -0.347 0.000 1.286 14 G CA 0.464 45.300 45.100 -0.440 0.000 0.865 14 G HN 1.828 nan 8.290 nan 0.000 0.506 15 A N -1.330 121.106 122.820 -0.640 0.000 2.589 15 A HA 0.767 5.124 4.320 0.061 0.000 0.296 15 A C -0.927 176.578 177.584 -0.131 0.000 1.062 15 A CA -0.324 51.593 52.037 -0.199 0.000 0.686 15 A CB 1.623 20.513 19.000 -0.185 0.000 1.282 15 A HN 1.742 nan 8.150 nan 0.000 0.404 16 V N 1.962 121.945 119.914 0.115 0.000 2.546 16 V HA 0.574 4.731 4.120 0.061 0.000 0.284 16 V C 0.422 176.523 176.094 0.012 0.000 1.050 16 V CA 0.109 62.491 62.300 0.136 0.000 0.981 16 V CB 0.928 32.836 31.823 0.142 0.000 0.990 16 V HN 1.397 nan 8.190 nan 0.000 0.474 17 V N 1.833 121.744 119.914 -0.006 0.000 3.160 17 V HA 0.744 4.901 4.120 0.061 0.000 0.310 17 V C -0.378 175.706 176.094 -0.017 0.000 1.181 17 V CA -0.584 61.697 62.300 -0.032 0.000 1.047 17 V CB 2.336 34.120 31.823 -0.065 0.000 1.068 17 V HN 0.683 nan 8.190 nan 0.000 0.441 18 T N 1.751 116.292 114.554 -0.021 0.000 2.795 18 T HA 0.589 4.976 4.350 0.061 0.000 0.282 18 T C -0.235 174.455 174.700 -0.018 0.000 0.980 18 T CA -0.271 61.816 62.100 -0.021 0.000 1.012 18 T CB 1.322 70.178 68.868 -0.021 0.000 0.936 18 T HN 0.738 nan 8.240 nan 0.000 0.457 19 V N 3.084 122.974 119.914 -0.040 0.000 2.508 19 V HA 0.550 4.706 4.120 0.061 0.000 0.281 19 V C 0.447 176.475 176.094 -0.109 0.000 1.041 19 V CA -0.523 61.751 62.300 -0.043 0.000 1.016 19 V CB 0.617 32.395 31.823 -0.075 0.000 0.984 19 V HN 1.050 nan 8.190 nan 0.000 0.478 20 A N 6.101 128.924 122.820 0.005 0.000 2.319 20 A HA 0.737 5.094 4.320 0.061 0.000 0.310 20 A C -0.642 177.049 177.584 0.179 0.000 1.152 20 A CA -0.526 51.524 52.037 0.022 0.000 0.783 20 A CB 0.576 19.633 19.000 0.096 0.000 1.184 20 A HN 0.690 nan 8.150 nan 0.000 0.474 21 F N 1.851 121.824 119.950 0.037 0.000 2.389 21 F HA 0.477 5.039 4.527 0.059 0.000 0.337 21 F C 1.460 177.257 175.800 -0.006 0.000 1.112 21 F CA 0.314 58.327 58.000 0.023 0.000 1.192 21 F CB 1.937 40.950 39.000 0.022 0.000 1.185 21 F HN 0.745 nan 8.300 nan 0.000 0.552 22 T N -1.540 113.107 114.554 0.155 0.000 2.669 22 T HA 0.221 4.608 4.350 0.061 0.000 0.283 22 T C -0.096 174.586 174.700 -0.030 0.000 1.019 22 T CA -0.923 61.187 62.100 0.016 0.000 1.039 22 T CB 1.629 70.449 68.868 -0.080 0.000 1.374 22 T HN 0.577 nan 8.240 nan 0.000 0.523 23 N N -0.114 118.546 118.700 -0.066 0.000 2.234 23 N HA 0.263 5.040 4.740 0.061 0.000 0.227 23 N C 0.358 175.817 175.510 -0.086 0.000 1.151 23 N CA -0.299 52.715 53.050 -0.061 0.000 0.865 23 N CB 0.002 38.458 38.487 -0.051 0.000 1.066 23 N HN 0.897 nan 8.380 nan 0.000 0.515 24 A N 1.243 123.991 122.820 -0.119 0.000 2.531 24 A HA 0.139 4.495 4.320 0.061 0.000 0.236 24 A C 0.733 178.282 177.584 -0.058 0.000 1.062 24 A CA -0.220 51.741 52.037 -0.126 0.000 0.760 24 A CB 0.160 19.030 19.000 -0.218 0.000 0.995 24 A HN 0.365 nan 8.150 nan 0.000 0.501 25 R N 1.413 121.864 120.500 -0.082 0.000 4.263 25 R HA 0.172 4.549 4.340 0.061 0.000 0.248 25 R C -1.030 175.277 176.300 0.012 0.000 1.796 25 R CA 0.343 56.397 56.100 -0.075 0.000 1.518 25 R CB -0.492 29.544 30.300 -0.440 0.000 1.342 25 R HN 0.909 nan 8.270 nan 0.000 0.706 26 D N -3.078 117.316 120.400 -0.009 0.000 2.665 26 D HA 0.083 4.759 4.640 0.061 0.000 0.287 26 D C -0.102 176.079 176.300 -0.199 0.000 1.266 26 D CA -0.793 53.096 54.000 -0.184 0.000 0.830 26 D CB 0.518 41.112 40.800 -0.344 0.000 1.356 26 D HN -0.134 nan 8.370 nan 0.000 0.437 27 C N 0.280 119.335 119.300 -0.409 0.000 2.780 27 C HA 0.407 4.903 4.460 0.061 0.000 0.287 27 C C -0.184 174.777 174.990 -0.049 0.000 1.288 27 C CA -0.547 58.359 59.018 -0.188 0.000 1.713 27 C CB -2.087 25.562 27.740 -0.151 0.000 1.955 27 C HN 0.302 nan 8.230 nan 0.000 0.613 28 F N 0.676 120.718 119.950 0.153 0.000 2.380 28 F HA 0.445 5.008 4.527 0.060 0.000 0.325 28 F C 0.237 176.175 175.800 0.229 0.000 1.136 28 F CA -1.355 56.708 58.000 0.104 0.000 1.171 28 F CB 0.060 38.997 39.000 -0.106 0.000 1.230 28 F HN -0.170 nan 8.300 nan 0.000 0.554 29 L N 2.237 123.716 121.223 0.427 0.000 2.265 29 L HA 0.297 4.674 4.340 0.061 0.000 0.288 29 L C -0.805 176.294 176.870 0.382 0.000 1.058 29 L CA -0.377 54.696 54.840 0.388 0.000 0.809 29 L CB -0.093 42.141 42.059 0.291 0.000 1.179 29 L HN 0.387 nan 8.230 nan 0.000 0.429 30 H N 5.312 124.572 119.070 0.317 0.000 2.597 30 H HA 0.531 5.123 4.556 0.060 0.000 0.303 30 H C -0.692 174.863 175.328 0.379 0.000 1.057 30 H CA -0.287 55.985 56.048 0.373 0.000 1.261 30 H CB 0.604 30.587 29.762 0.367 0.000 1.397 30 H HN 0.454 nan 8.280 nan 0.000 0.461 31 L N 5.487 126.911 121.223 0.336 0.000 2.331 31 L HA 0.489 4.866 4.340 0.061 0.000 0.275 31 L C -2.290 174.489 176.870 -0.150 0.000 1.022 31 L CA -2.349 52.490 54.840 -0.003 0.000 0.812 31 L CB 1.848 43.862 42.059 -0.075 0.000 1.257 31 L HN 0.397 nan 8.230 nan 0.000 0.435 32 P HA 0.128 nan 4.420 nan 0.000 0.274 32 P C 0.022 177.218 177.300 -0.173 0.000 1.231 32 P CA -0.578 62.226 63.100 -0.494 0.000 0.790 32 P CB 0.570 31.855 31.700 -0.691 0.000 0.951 33 R N 3.281 123.759 120.500 -0.037 0.000 2.139 33 R HA -0.201 4.176 4.340 0.061 0.000 0.243 33 R C 1.958 178.198 176.300 -0.101 0.000 1.145 33 R CA 1.251 57.329 56.100 -0.037 0.000 0.976 33 R CB -0.704 29.604 30.300 0.013 0.000 0.866 33 R HN 0.332 nan 8.270 nan 0.000 0.449 34 R N 1.343 121.773 120.500 -0.116 0.000 2.091 34 R HA -0.102 4.275 4.340 0.061 0.000 0.238 34 R C 2.184 178.372 176.300 -0.187 0.000 1.136 34 R CA 1.668 57.689 56.100 -0.133 0.000 0.959 34 R CB -0.248 29.981 30.300 -0.119 0.000 0.856 34 R HN 0.358 nan 8.270 nan 0.000 0.437 35 L N 0.121 121.209 121.223 -0.224 0.000 2.109 35 L HA -0.104 4.272 4.340 0.061 0.000 0.207 35 L C 2.446 179.117 176.870 -0.332 0.000 1.086 35 L CA 0.559 55.237 54.840 -0.270 0.000 0.760 35 L CB -0.188 41.703 42.059 -0.280 0.000 0.910 35 L HN 0.065 nan 8.230 nan 0.000 0.437 36 V N 0.145 119.861 119.914 -0.330 0.000 2.343 36 V HA -0.308 3.849 4.120 0.061 0.000 0.247 36 V C 2.692 178.586 176.094 -0.334 0.000 1.051 36 V CA 1.885 63.931 62.300 -0.423 0.000 1.036 36 V CB -0.838 30.807 31.823 -0.296 0.000 0.654 36 V HN 0.481 nan 8.190 nan 0.000 0.451 37 A N -0.901 121.767 122.820 -0.254 0.000 1.840 37 A HA -0.261 4.096 4.320 0.061 0.000 0.214 37 A C 2.266 179.581 177.584 -0.449 0.000 1.198 37 A CA 1.831 53.719 52.037 -0.250 0.000 0.608 37 A CB -0.663 18.240 19.000 -0.162 0.000 0.839 37 A HN 0.523 nan 8.150 nan 0.000 0.443 38 Q N -0.371 119.196 119.800 -0.388 0.000 2.112 38 Q HA -0.157 4.219 4.340 0.061 0.000 0.206 38 Q C 1.792 177.464 176.000 -0.546 0.000 0.987 38 Q CA 1.658 57.202 55.803 -0.432 0.000 0.858 38 Q CB -0.216 28.367 28.738 -0.258 0.000 0.905 38 Q HN 0.681 nan 8.270 nan 0.000 0.420 39 L N -0.425 120.539 121.223 -0.433 0.000 2.554 39 L HA -0.024 4.353 4.340 0.061 0.000 0.226 39 L C -0.015 176.714 176.870 -0.235 0.000 1.137 39 L CA 0.104 54.748 54.840 -0.325 0.000 0.863 39 L CB -0.259 41.593 42.059 -0.346 0.000 0.985 39 L HN 0.361 nan 8.230 nan 0.000 0.451 40 H N -0.492 118.478 119.070 -0.166 0.000 2.713 40 H HA -0.135 4.458 4.556 0.060 0.000 0.311 40 H C 0.287 175.533 175.328 -0.137 0.000 1.175 40 H CA 0.314 56.288 56.048 -0.123 0.000 1.143 40 H CB -2.004 27.708 29.762 -0.084 0.000 1.434 40 H HN 0.284 nan 8.280 nan 0.000 0.418 41 L N 1.084 122.196 121.223 -0.184 0.000 2.490 41 L HA 0.079 4.456 4.340 0.061 0.000 0.274 41 L C 1.298 178.203 176.870 0.059 0.000 1.201 41 L CA 0.436 55.150 54.840 -0.209 0.000 0.869 41 L CB 0.388 41.965 42.059 -0.803 0.000 1.123 41 L HN 0.078 nan 8.230 nan 0.000 0.484 42 L N 2.682 124.009 121.223 0.174 0.000 2.358 42 L HA 0.335 4.712 4.340 0.061 0.000 0.268 42 L C 0.358 177.422 176.870 0.324 0.000 1.032 42 L CA -0.705 54.259 54.840 0.207 0.000 0.805 42 L CB 1.208 43.339 42.059 0.120 0.000 1.253 42 L HN 0.598 nan 8.230 nan 0.000 0.452 43 Q N 1.874 121.790 119.800 0.193 0.000 2.269 43 Q HA -0.087 4.290 4.340 0.061 0.000 0.300 43 Q C -0.027 175.995 176.000 0.036 0.000 1.070 43 Q CA 0.229 56.078 55.803 0.077 0.000 0.957 43 Q CB 0.201 28.949 28.738 0.017 0.000 1.131 43 Q HN 0.618 nan 8.270 nan 0.000 0.377 44 N N 1.936 120.572 118.700 -0.105 0.000 2.708 44 N HA -0.255 4.522 4.740 0.061 0.000 0.251 44 N C -0.787 174.762 175.510 0.066 0.000 1.123 44 N CA 1.362 54.354 53.050 -0.096 0.000 0.739 44 N CB -0.920 37.533 38.487 -0.057 0.000 1.113 44 N HN 0.804 nan 8.380 nan 0.000 0.561 45 Q N 0.406 120.339 119.800 0.222 0.000 2.314 45 Q HA 0.515 4.892 4.340 0.061 0.000 0.258 45 Q C 0.118 176.297 176.000 0.299 0.000 0.954 45 Q CA -0.118 55.838 55.803 0.255 0.000 0.890 45 Q CB 0.782 29.675 28.738 0.258 0.000 1.210 45 Q HN 0.323 nan 8.270 nan 0.000 0.410 46 A N 4.709 127.644 122.820 0.193 0.000 2.332 46 A HA 0.514 4.871 4.320 0.061 0.000 0.258 46 A C -0.472 177.172 177.584 0.100 0.000 1.087 46 A CA -0.400 51.726 52.037 0.148 0.000 0.802 46 A CB 0.480 19.501 19.000 0.034 0.000 1.042 46 A HN 0.825 nan 8.150 nan 0.000 0.489 47 I N 0.843 121.469 120.570 0.093 0.000 2.466 47 I HA 0.255 4.462 4.170 0.061 0.000 0.289 47 I C 0.047 176.135 176.117 -0.048 0.000 1.026 47 I CA -0.263 61.041 61.300 0.006 0.000 1.078 47 I CB 1.852 39.854 38.000 0.005 0.000 1.249 47 I HN 0.806 nan 8.210 nan 0.000 0.429 48 E N 5.734 125.873 120.200 -0.102 0.000 2.259 48 E HA 0.321 4.707 4.350 0.061 0.000 0.281 48 E C -1.301 175.161 176.600 -0.231 0.000 1.027 48 E CA -0.519 55.742 56.400 -0.232 0.000 0.838 48 E CB 1.645 31.269 29.700 -0.128 0.000 1.066 48 E HN 0.324 nan 8.360 nan 0.000 0.401 49 V N 4.297 124.036 119.914 -0.291 0.000 2.304 49 V HA 0.350 4.507 4.120 0.061 0.000 0.269 49 V C 0.132 176.105 176.094 -0.202 0.000 1.036 49 V CA -0.430 61.760 62.300 -0.183 0.000 0.840 49 V CB 0.547 32.299 31.823 -0.118 0.000 1.036 49 V HN 0.710 nan 8.190 nan 0.000 0.466 50 A N 4.737 127.494 122.820 -0.105 0.000 2.301 50 A HA 0.913 5.270 4.320 0.061 0.000 0.312 50 A C 0.388 177.912 177.584 -0.100 0.000 1.182 50 A CA 0.167 52.156 52.037 -0.081 0.000 0.826 50 A CB 1.096 20.138 19.000 0.070 0.000 1.134 50 A HN 0.993 nan 8.150 nan 0.000 0.501 51 S N 0.312 115.878 115.700 -0.224 0.000 3.070 51 S HA 0.392 4.898 4.470 0.061 0.000 0.320 51 S C 0.025 174.477 174.600 -0.245 0.000 1.215 51 S CA -0.155 57.879 58.200 -0.278 0.000 0.956 51 S CB 0.308 63.174 63.200 -0.556 0.000 1.337 51 S HN 0.457 nan 8.310 nan 0.000 0.639 52 D N 1.310 121.588 120.400 -0.204 0.000 2.224 52 D HA 0.084 4.761 4.640 0.061 0.000 0.205 52 D C 0.661 176.950 176.300 -0.019 0.000 0.965 52 D CA 1.387 55.353 54.000 -0.056 0.000 0.852 52 D CB -0.233 40.596 40.800 0.049 0.000 0.947 52 D HN 0.742 nan 8.370 nan 0.000 0.494 53 H N -1.006 118.062 119.070 -0.004 0.000 2.580 53 H HA 0.381 4.970 4.556 0.055 0.000 0.324 53 H C 0.282 175.600 175.328 -0.016 0.000 1.436 53 H CA -0.936 55.110 56.048 -0.003 0.000 1.464 53 H CB 0.194 29.960 29.762 0.006 0.000 1.752 53 H HN -0.341 nan 8.280 nan 0.000 0.726 54 Q N 2.104 121.978 119.800 0.123 0.000 2.315 54 Q HA 0.112 4.489 4.340 0.061 0.000 0.289 54 Q C -2.000 173.963 176.000 -0.063 0.000 1.044 54 Q CA -1.473 54.349 55.803 0.031 0.000 0.920 54 Q CB 0.127 28.906 28.738 0.067 0.000 1.214 54 Q HN 0.599 nan 8.270 nan 0.000 0.392 55 P HA 0.053 nan 4.420 nan 0.000 0.270 55 P C -0.502 176.435 177.300 -0.605 0.000 1.223 55 P CA -0.047 62.833 63.100 -0.365 0.000 0.785 55 P CB 0.694 32.171 31.700 -0.372 0.000 0.923 56 T N -1.134 112.959 114.554 -0.769 0.000 2.916 56 T HA 0.619 5.006 4.350 0.061 0.000 0.292 56 T C -1.083 172.935 174.700 -1.137 0.000 1.064 56 T CA -0.651 60.861 62.100 -0.980 0.000 1.011 56 T CB 0.995 69.651 68.868 -0.354 0.000 1.152 56 T HN 0.278 nan 8.240 nan 0.000 0.510 57 Y N 0.188 120.209 120.300 -0.466 0.000 2.338 57 Y HA 0.672 5.248 4.550 0.044 0.000 0.333 57 Y C -0.260 175.729 175.900 0.148 0.000 0.968 57 Y CA -1.078 56.926 58.100 -0.159 0.000 1.123 57 Y CB 1.516 39.827 38.460 -0.248 0.000 1.165 57 Y HN 0.503 nan 8.280 nan 0.000 0.452 58 L N 1.437 122.787 121.223 0.211 0.000 2.303 58 L HA 0.662 5.039 4.340 0.061 0.000 0.266 58 L C 0.022 177.051 176.870 0.264 0.000 1.011 58 L CA -1.023 53.974 54.840 0.263 0.000 0.818 58 L CB 2.255 44.451 42.059 0.228 0.000 1.326 58 L HN 0.520 nan 8.230 nan 0.000 0.435 59 S N 0.537 116.414 115.700 0.296 0.000 2.651 59 S HA 0.653 5.159 4.470 0.061 0.000 0.291 59 S C -1.308 173.431 174.600 0.231 0.000 1.141 59 S CA -0.647 57.684 58.200 0.219 0.000 1.027 59 S CB 0.924 64.277 63.200 0.255 0.000 1.043 59 S HN 0.556 nan 8.310 nan 0.000 0.530 60 W N 2.622 123.893 121.300 -0.049 0.000 2.975 60 W HA 0.740 5.435 4.660 0.058 0.000 0.342 60 W C -1.537 174.806 176.519 -0.294 0.000 1.168 60 W CA -1.115 56.168 57.345 -0.104 0.000 1.141 60 W CB 0.498 29.922 29.460 -0.059 0.000 1.445 60 W HN 0.645 nan 8.180 nan 0.000 0.560 61 V N -1.654 118.222 119.914 -0.063 0.000 3.147 61 V HA 0.489 4.646 4.120 0.061 0.000 0.306 61 V C -0.888 175.345 176.094 0.232 0.000 1.209 61 V CA -1.171 60.993 62.300 -0.227 0.000 1.023 61 V CB 1.906 33.447 31.823 -0.469 0.000 1.059 61 V HN 0.760 nan 8.190 nan 0.000 0.435 62 E N 1.878 122.225 120.200 0.245 0.000 2.180 62 E HA 0.515 4.902 4.350 0.061 0.000 0.283 62 E C 0.552 177.330 176.600 0.298 0.000 1.061 62 E CA -0.045 56.537 56.400 0.303 0.000 0.861 62 E CB 0.913 30.769 29.700 0.261 0.000 1.056 62 E HN 1.253 nan 8.360 nan 0.000 0.407 63 G N 3.771 112.857 108.800 0.476 0.000 2.484 63 G HA2 -0.065 3.932 3.960 0.061 0.000 0.235 63 G HA3 -0.065 3.932 3.960 0.061 0.000 0.235 63 G C 0.438 175.557 174.900 0.365 0.000 1.282 63 G CA -0.387 45.035 45.100 0.538 0.000 0.857 63 G HN 0.709 nan 8.290 nan 0.000 0.571 64 R N 0.004 120.656 120.500 0.253 0.000 2.312 64 R HA 0.059 4.435 4.340 0.061 0.000 0.205 64 R C -0.091 176.200 176.300 -0.015 0.000 0.904 64 R CA 0.170 56.357 56.100 0.145 0.000 1.052 64 R CB 0.421 30.798 30.300 0.128 0.000 1.014 64 R HN 0.600 nan 8.270 nan 0.000 0.503 65 H N -0.404 118.548 119.070 -0.195 0.000 2.476 65 H HA 0.285 4.877 4.556 0.061 0.000 0.256 65 H C -0.870 174.200 175.328 -0.429 0.000 1.321 65 H CA -0.258 55.622 56.048 -0.281 0.000 1.056 65 H CB -0.188 29.384 29.762 -0.317 0.000 1.643 65 H HN -0.076 nan 8.280 nan 0.000 0.541 66 F N -0.052 119.959 119.950 0.101 0.000 2.835 66 F HA 0.521 5.085 4.527 0.061 0.000 0.373 66 F C 1.256 177.076 175.800 0.033 0.000 1.209 66 F CA -0.157 57.884 58.000 0.070 0.000 1.082 66 F CB -0.209 38.833 39.000 0.070 0.000 1.472 66 F HN 0.424 nan 8.300 nan 0.000 0.519 72 N N -1.466 117.154 118.700 -0.134 0.000 2.738 72 N HA -0.113 4.664 4.740 0.061 0.000 0.249 72 N C -0.758 174.695 175.510 -0.096 0.000 1.047 72 N CA 1.246 54.227 53.050 -0.113 0.000 0.707 72 N CB -1.213 37.231 38.487 -0.072 0.000 0.937 72 N HN 1.008 nan 8.380 nan 0.000 0.545 73 V N -0.684 119.148 119.914 -0.137 0.000 2.709 73 V HA 0.882 5.038 4.120 0.061 0.000 0.308 73 V C -0.042 175.995 176.094 -0.095 0.000 1.062 73 V CA -0.749 61.508 62.300 -0.072 0.000 0.901 73 V CB 2.116 33.940 31.823 0.002 0.000 1.003 73 V HN 0.292 nan 8.190 nan 0.000 0.425 74 A N 3.662 126.487 122.820 0.010 0.000 2.319 74 A HA 0.783 5.140 4.320 0.061 0.000 0.310 74 A C -0.432 177.268 177.584 0.193 0.000 1.152 74 A CA -0.590 51.492 52.037 0.075 0.000 0.783 74 A CB 0.793 19.823 19.000 0.049 0.000 1.184 74 A HN 0.826 nan 8.150 nan 0.000 0.474 75 E N 1.142 121.534 120.200 0.320 0.000 2.242 75 E HA 0.686 5.073 4.350 0.061 0.000 0.275 75 E C -1.109 175.671 176.600 0.300 0.000 1.002 75 E CA -0.388 56.194 56.400 0.303 0.000 0.841 75 E CB 2.302 32.178 29.700 0.294 0.000 1.109 75 E HN 0.631 nan 8.360 nan 0.000 0.394 76 I N 1.561 122.287 120.570 0.261 0.000 2.908 76 I HA 0.133 4.340 4.170 0.061 0.000 0.300 76 I C -1.005 175.185 176.117 0.120 0.000 1.385 76 I CA -0.735 60.705 61.300 0.235 0.000 1.004 76 I CB 2.031 40.193 38.000 0.270 0.000 1.309 76 I HN 0.510 nan 8.210 nan 0.000 0.449 77 N N 5.741 124.455 118.700 0.023 0.000 2.356 77 N HA -0.017 4.760 4.740 0.061 0.000 0.252 77 N C 0.854 176.209 175.510 -0.258 0.000 1.241 77 N CA 0.526 53.528 53.050 -0.080 0.000 0.861 77 N CB 1.129 39.572 38.487 -0.073 0.000 1.075 77 N HN 0.749 nan 8.380 nan 0.000 0.461 78 R N 2.617 122.906 120.500 -0.352 0.000 2.094 78 R HA -0.233 4.144 4.340 0.061 0.000 0.239 78 R C 1.536 177.431 176.300 -0.674 0.000 1.137 78 R CA 2.060 57.684 56.100 -0.794 0.000 0.943 78 R CB -0.026 30.066 30.300 -0.347 0.000 0.850 78 R HN 0.645 nan 8.270 nan 0.000 0.433 79 Q N -0.319 119.295 119.800 -0.310 0.000 2.124 79 Q HA -0.086 4.290 4.340 0.061 0.000 0.202 79 Q C 2.088 178.032 176.000 -0.093 0.000 0.977 79 Q CA 1.520 57.236 55.803 -0.145 0.000 0.850 79 Q CB -0.098 28.620 28.738 -0.033 0.000 0.901 79 Q HN 0.187 nan 8.270 nan 0.000 0.429 80 V N 0.035 119.875 119.914 -0.123 0.000 2.295 80 V HA -0.206 3.951 4.120 0.061 0.000 0.246 80 V C 2.139 178.212 176.094 -0.036 0.000 1.049 80 V CA 1.985 64.261 62.300 -0.041 0.000 1.024 80 V CB -1.329 30.473 31.823 -0.035 0.000 0.648 80 V HN 0.535 nan 8.190 nan 0.000 0.447 81 G N -0.955 107.748 108.800 -0.161 0.000 2.440 81 G HA2 -0.280 3.717 3.960 0.061 0.000 0.218 81 G HA3 -0.280 3.717 3.960 0.061 0.000 0.218 81 G C 1.492 176.411 174.900 0.032 0.000 1.154 81 G CA 0.875 45.950 45.100 -0.041 0.000 0.767 81 G HN 0.565 nan 8.290 nan 0.000 0.552 82 Q N -0.057 119.666 119.800 -0.127 0.000 2.084 82 Q HA -0.057 4.320 4.340 0.061 0.000 0.202 82 Q C 2.492 178.507 176.000 0.024 0.000 0.978 82 Q CA 0.988 56.795 55.803 0.007 0.000 0.844 82 Q CB -0.122 28.585 28.738 -0.050 0.000 0.898 82 Q HN 0.210 nan 8.270 nan 0.000 0.426 83 K N 0.699 121.109 120.400 0.017 0.000 2.360 83 K HA -0.059 4.297 4.320 0.061 0.000 0.201 83 K C 1.698 178.354 176.600 0.095 0.000 1.046 83 K CA 0.782 57.094 56.287 0.041 0.000 0.945 83 K CB 0.008 32.548 32.500 0.066 0.000 0.750 83 K HN 0.284 nan 8.250 nan 0.000 0.464 84 L N -0.292 121.005 121.223 0.124 0.000 2.591 84 L HA 0.095 4.472 4.340 0.061 0.000 0.228 84 L C 0.895 177.854 176.870 0.148 0.000 1.133 84 L CA 0.310 55.258 54.840 0.181 0.000 0.880 84 L CB -0.134 42.048 42.059 0.204 0.000 1.033 84 L HN 0.294 nan 8.230 nan 0.000 0.450 85 G N 0.659 109.496 108.800 0.061 0.000 2.147 85 G HA2 -0.253 3.744 3.960 0.061 0.000 0.244 85 G HA3 -0.253 3.744 3.960 0.061 0.000 0.244 85 G C 0.004 174.890 174.900 -0.024 0.000 1.005 85 G CA -0.114 44.926 45.100 -0.100 0.000 0.713 85 G HN 0.227 nan 8.290 nan 0.000 0.515 86 L N 0.190 121.517 121.223 0.173 0.000 2.344 86 L HA 0.791 5.167 4.340 0.061 0.000 0.272 86 L C 0.371 177.437 176.870 0.327 0.000 1.035 86 L CA -0.835 54.163 54.840 0.263 0.000 0.807 86 L CB 2.054 44.322 42.059 0.348 0.000 1.237 86 L HN 0.136 nan 8.230 nan 0.000 0.442 87 S N -0.011 115.763 115.700 0.124 0.000 2.548 87 S HA 0.284 4.791 4.470 0.061 0.000 0.286 87 S C -0.529 173.820 174.600 -0.419 0.000 1.098 87 S CA -0.542 57.643 58.200 -0.025 0.000 0.930 87 S CB 1.958 65.161 63.200 0.005 0.000 1.070 87 S HN 0.628 nan 8.310 nan 0.000 0.480 88 S N 1.070 116.341 115.700 -0.715 0.000 2.558 88 S HA 0.361 4.868 4.470 0.061 0.000 0.291 88 S C 1.522 175.933 174.600 -0.315 0.000 1.306 88 S CA 1.256 59.031 58.200 -0.708 0.000 1.056 88 S CB -0.381 62.553 63.200 -0.445 0.000 0.836 88 S HN 1.702 nan 8.310 nan 0.000 0.504 89 G N 3.787 112.441 108.800 -0.243 0.000 2.212 89 G HA2 -0.218 3.779 3.960 0.061 0.000 0.266 89 G HA3 -0.218 3.779 3.960 0.061 0.000 0.266 89 G C -0.113 174.736 174.900 -0.086 0.000 0.978 89 G CA 0.308 45.334 45.100 -0.124 0.000 0.632 89 G HN 0.758 nan 8.290 nan 0.000 0.537 90 D N 1.117 121.459 120.400 -0.097 0.000 2.423 90 D HA 0.341 5.018 4.640 0.061 0.000 0.238 90 D C 0.701 176.990 176.300 -0.018 0.000 1.142 90 D CA 0.497 54.477 54.000 -0.034 0.000 0.884 90 D CB 0.516 41.318 40.800 0.003 0.000 1.199 90 D HN 0.242 nan 8.370 nan 0.000 0.438 91 Q N 1.068 120.868 119.800 -0.001 0.000 2.331 91 Q HA 0.395 4.772 4.340 0.061 0.000 0.257 91 Q C -0.174 175.838 176.000 0.020 0.000 0.957 91 Q CA -0.692 55.114 55.803 0.007 0.000 0.923 91 Q CB 1.517 30.259 28.738 0.006 0.000 1.212 91 Q HN 0.305 nan 8.270 nan 0.000 0.443 92 V N -0.418 119.512 119.914 0.027 0.000 3.074 92 V HA 0.658 4.815 4.120 0.061 0.000 0.314 92 V C -0.889 175.262 176.094 0.094 0.000 1.117 92 V CA -1.241 61.082 62.300 0.037 0.000 1.014 92 V CB 2.189 34.019 31.823 0.012 0.000 1.057 92 V HN 0.610 nan 8.190 nan 0.000 0.438 93 F N 2.739 122.640 119.950 -0.082 0.000 2.388 93 F HA 0.660 5.222 4.527 0.058 0.000 0.358 93 F C -0.273 175.475 175.800 -0.086 0.000 1.122 93 F CA -0.804 57.148 58.000 -0.079 0.000 1.056 93 F CB 1.072 40.026 39.000 -0.078 0.000 1.155 93 F HN 0.476 nan 8.300 nan 0.000 0.461 94 L N 7.313 128.197 121.223 -0.565 0.000 2.283 94 L HA 0.411 4.787 4.340 0.061 0.000 0.287 94 L C -0.044 176.402 176.870 -0.706 0.000 1.073 94 L CA -0.322 54.232 54.840 -0.477 0.000 0.822 94 L CB 0.862 42.714 42.059 -0.345 0.000 1.186 94 L HN 0.593 nan 8.230 nan 0.000 0.436 95 R N 5.727 125.966 120.500 -0.436 0.000 2.337 95 R HA 0.425 4.802 4.340 0.061 0.000 0.319 95 R C -2.628 173.575 176.300 -0.161 0.000 0.954 95 R CA -1.680 54.236 56.100 -0.307 0.000 0.840 95 R CB 1.629 31.890 30.300 -0.065 0.000 1.164 95 R HN 0.239 nan 8.270 nan 0.000 0.472 96 P HA 0.028 nan 4.420 nan 0.000 0.268 96 P C -0.773 176.508 177.300 -0.031 0.000 1.205 96 P CA -0.267 62.775 63.100 -0.097 0.000 0.771 96 P CB 0.639 32.271 31.700 -0.113 0.000 0.858 97 C N 2.932 122.232 119.300 -0.001 0.000 2.265 97 C HA 0.128 4.625 4.460 0.061 0.000 0.332 97 C C 2.106 177.114 174.990 0.029 0.000 1.248 97 C CA 0.149 59.198 59.018 0.051 0.000 1.727 97 C CB -0.441 27.330 27.740 0.053 0.000 2.348 97 C HN 0.629 nan 8.230 nan 0.000 0.519 98 S N 1.365 117.054 115.700 -0.018 0.000 2.392 98 S HA -0.118 4.388 4.470 0.061 0.000 0.232 98 S C 0.714 175.050 174.600 -0.440 0.000 1.041 98 S CA 1.518 59.590 58.200 -0.214 0.000 1.026 98 S CB -0.225 62.859 63.200 -0.193 0.000 0.845 98 S HN 0.821 nan 8.310 nan 0.000 0.465 99 H N -2.099 117.046 119.070 0.125 0.000 2.980 99 H HA 0.667 5.259 4.556 0.059 0.000 0.367 99 H C -1.116 174.322 175.328 0.184 0.000 1.206 99 H CA -0.587 55.532 56.048 0.118 0.000 1.126 99 H CB 1.641 31.444 29.762 0.068 0.000 1.838 99 H HN 0.059 nan 8.280 nan 0.000 0.552 100 V N 2.079 122.171 119.914 0.297 0.000 2.777 100 V HA 0.330 4.486 4.120 0.061 0.000 0.306 100 V C -0.698 175.465 176.094 0.116 0.000 1.112 100 V CA -0.756 61.694 62.300 0.249 0.000 0.917 100 V CB 1.789 33.813 31.823 0.336 0.000 1.018 100 V HN 0.617 nan 8.190 nan 0.000 0.426 101 V N 4.163 124.087 119.914 0.016 0.000 2.686 101 V HA 0.666 4.822 4.120 0.061 0.000 0.295 101 V C 0.436 176.547 176.094 0.029 0.000 1.055 101 V CA 0.132 62.431 62.300 -0.002 0.000 1.050 101 V CB 1.333 33.122 31.823 -0.057 0.000 0.984 101 V HN 0.916 nan 8.190 nan 0.000 0.482 102 S N 3.208 118.924 115.700 0.027 0.000 2.523 102 S HA 0.299 4.806 4.470 0.061 0.000 0.275 102 S C 0.065 174.680 174.600 0.024 0.000 1.281 102 S CA -0.404 57.817 58.200 0.035 0.000 1.050 102 S CB 0.492 63.709 63.200 0.029 0.000 0.937 102 S HN 0.984 nan 8.310 nan 0.000 0.492 103 C N 3.795 123.115 119.300 0.034 0.000 2.627 103 C HA 0.163 4.660 4.460 0.061 0.000 0.404 103 C C 1.712 176.715 174.990 0.021 0.000 1.340 103 C CA -0.384 58.650 59.018 0.027 0.000 1.758 103 C CB -0.262 27.501 27.740 0.038 0.000 2.501 103 C HN 0.881 nan 8.230 nan 0.000 0.588 104 Q N 0.701 120.510 119.800 0.014 0.000 2.250 104 Q HA 0.062 4.439 4.340 0.061 0.000 0.200 104 Q C 0.719 176.727 176.000 0.014 0.000 0.941 104 Q CA 1.099 56.909 55.803 0.012 0.000 0.872 104 Q CB 0.091 28.833 28.738 0.006 0.000 0.965 104 Q HN 0.870 nan 8.270 nan 0.000 0.480 105 Q N -0.652 119.156 119.800 0.014 0.000 2.353 105 Q HA 0.597 4.973 4.340 0.061 0.000 0.275 105 Q C -2.015 173.995 176.000 0.017 0.000 1.029 105 Q CA -0.601 55.211 55.803 0.015 0.000 0.848 105 Q CB 2.250 30.995 28.738 0.011 0.000 1.390 105 Q HN 0.031 nan 8.270 nan 0.000 0.401 106 V N 2.750 122.676 119.914 0.019 0.000 2.760 106 V HA 0.567 4.724 4.120 0.061 0.000 0.309 106 V C -1.698 174.404 176.094 0.015 0.000 1.077 106 V CA -0.241 62.070 62.300 0.019 0.000 0.910 106 V CB 2.234 34.072 31.823 0.024 0.000 1.008 106 V HN 0.905 nan 8.190 nan 0.000 0.424 107 E N 4.773 124.978 120.200 0.009 0.000 2.176 107 E HA 0.670 5.057 4.350 0.061 0.000 0.267 107 E C -1.114 175.484 176.600 -0.002 0.000 0.893 107 E CA -0.572 55.830 56.400 0.002 0.000 0.761 107 E CB 2.433 32.131 29.700 -0.004 0.000 1.133 107 E HN 0.741 nan 8.360 nan 0.000 0.409 108 V N -0.093 119.820 119.914 -0.002 0.000 3.130 108 V HA 0.736 4.893 4.120 0.061 0.000 0.310 108 V C -1.134 174.952 176.094 -0.013 0.000 1.158 108 V CA -0.892 61.405 62.300 -0.004 0.000 1.029 108 V CB 2.079 33.907 31.823 0.009 0.000 1.057 108 V HN 0.837 nan 8.190 nan 0.000 0.436 109 E N 1.615 121.805 120.200 -0.016 0.000 2.356 109 E HA 0.696 5.083 4.350 0.061 0.000 0.275 109 E C -3.230 173.375 176.600 0.008 0.000 0.904 109 E CA -2.377 53.999 56.400 -0.040 0.000 0.757 109 E CB 2.269 31.916 29.700 -0.088 0.000 1.232 109 E HN 0.472 nan 8.360 nan 0.000 0.442 110 P HA -0.067 nan 4.420 nan 0.000 0.267 110 P C 0.300 177.641 177.300 0.068 0.000 1.200 110 P CA -0.332 62.833 63.100 0.109 0.000 0.772 110 P CB 0.503 32.337 31.700 0.223 0.000 0.855 111 L N 2.499 123.778 121.223 0.094 0.000 2.141 111 L HA -0.037 4.340 4.340 0.061 0.000 0.209 111 L C 0.714 177.600 176.870 0.027 0.000 1.094 111 L CA 1.893 56.764 54.840 0.053 0.000 0.763 111 L CB -0.479 41.619 42.059 0.066 0.000 0.908 111 L HN 0.515 nan 8.230 nan 0.000 0.437 112 S N -3.497 112.238 115.700 0.058 0.000 2.685 112 S HA 0.681 5.187 4.470 0.061 0.000 0.282 112 S C 0.785 175.442 174.600 0.096 0.000 1.159 112 S CA -0.385 57.844 58.200 0.047 0.000 0.833 112 S CB 0.930 64.147 63.200 0.028 0.000 1.151 112 S HN 0.126 nan 8.310 nan 0.000 0.485 113 A N 0.803 123.675 122.820 0.087 0.000 1.933 113 A HA -0.046 4.311 4.320 0.061 0.000 0.218 113 A C 1.610 179.285 177.584 0.152 0.000 1.175 113 A CA 1.957 54.081 52.037 0.144 0.000 0.628 113 A CB -1.221 17.837 19.000 0.097 0.000 0.814 113 A HN 0.838 nan 8.150 nan 0.000 0.444 114 D N 0.442 120.890 120.400 0.080 0.000 2.097 114 D HA -0.137 4.540 4.640 0.061 0.000 0.195 114 D C 1.420 177.744 176.300 0.040 0.000 0.989 114 D CA 1.387 55.411 54.000 0.039 0.000 0.827 114 D CB -0.472 40.332 40.800 0.007 0.000 0.966 114 D HN 0.426 nan 8.370 nan 0.000 0.456 115 D N -0.101 120.343 120.400 0.073 0.000 2.123 115 D HA -0.167 4.510 4.640 0.061 0.000 0.196 115 D C 1.942 178.325 176.300 0.137 0.000 0.992 115 D CA 0.587 54.634 54.000 0.077 0.000 0.833 115 D CB -0.337 40.537 40.800 0.123 0.000 0.954 115 D HN 0.436 nan 8.370 nan 0.000 0.455 116 W N 1.912 123.205 121.300 -0.011 0.000 2.355 116 W HA -0.236 4.463 4.660 0.064 0.000 0.309 116 W C 2.182 178.698 176.519 -0.004 0.000 1.206 116 W CA 1.253 58.595 57.345 -0.006 0.000 1.284 116 W CB 0.100 29.558 29.460 -0.004 0.000 1.145 116 W HN -0.096 nan 8.180 nan 0.000 0.502 117 E N 0.997 121.120 120.200 -0.129 0.000 2.077 117 E HA -0.228 4.158 4.350 0.061 0.000 0.193 117 E C 1.944 178.418 176.600 -0.210 0.000 0.989 117 E CA 2.224 58.470 56.400 -0.256 0.000 0.800 117 E CB -0.894 28.749 29.700 -0.095 0.000 0.746 117 E HN 0.415 nan 8.360 nan 0.000 0.452 118 I N 0.247 120.751 120.570 -0.110 0.000 2.202 118 I HA -0.228 3.978 4.170 0.061 0.000 0.242 118 I C 2.545 178.645 176.117 -0.029 0.000 1.091 118 I CA 0.861 62.135 61.300 -0.044 0.000 1.368 118 I CB -0.309 37.615 38.000 -0.126 0.000 1.058 118 I HN 0.210 nan 8.210 nan 0.000 0.410 119 L N 0.998 122.155 121.223 -0.109 0.000 1.990 119 L HA -0.287 4.090 4.340 0.061 0.000 0.213 119 L C 2.559 179.298 176.870 -0.219 0.000 1.072 119 L CA 1.851 56.626 54.840 -0.108 0.000 0.755 119 L CB -0.336 41.705 42.059 -0.029 0.000 0.889 119 L HN 0.252 nan 8.230 nan 0.000 0.432 120 E N -0.312 119.595 120.200 -0.488 0.000 2.171 120 E HA -0.257 4.130 4.350 0.061 0.000 0.197 120 E C 1.940 178.374 176.600 -0.276 0.000 0.997 120 E CA 1.425 57.528 56.400 -0.495 0.000 0.810 120 E CB -0.166 29.124 29.700 -0.684 0.000 0.738 120 E HN 0.572 nan 8.360 nan 0.000 0.467 121 L N -0.181 120.908 121.223 -0.223 0.000 2.607 121 L HA 0.093 4.470 4.340 0.061 0.000 0.228 121 L C 0.895 177.505 176.870 -0.434 0.000 1.123 121 L CA 0.141 54.818 54.840 -0.271 0.000 0.890 121 L CB 0.247 42.152 42.059 -0.256 0.000 1.103 121 L HN 0.173 nan 8.230 nan 0.000 0.468 122 H N -0.400 118.591 119.070 -0.133 0.000 2.750 122 H HA 0.328 4.920 4.556 0.061 0.000 0.239 122 H C 0.296 175.569 175.328 -0.091 0.000 1.210 122 H CA -0.112 55.874 56.048 -0.104 0.000 0.936 122 H CB 0.940 30.632 29.762 -0.117 0.000 2.074 122 H HN 0.091 nan 8.280 nan 0.000 0.622 123 A N 1.713 124.522 122.820 -0.018 0.000 3.126 123 A HA 0.510 4.866 4.320 0.061 0.000 0.268 123 A C 0.594 178.190 177.584 0.020 0.000 1.605 123 A CA -0.083 51.952 52.037 -0.002 0.000 1.305 123 A CB -1.311 17.669 19.000 -0.034 0.000 1.160 123 A HN 0.292 nan 8.150 nan 0.000 0.609 124 I N -0.385 120.215 120.570 0.050 0.000 2.390 124 I HA 0.731 4.938 4.170 0.061 0.000 0.283 124 I C 0.985 177.188 176.117 0.144 0.000 1.016 124 I CA 0.028 61.374 61.300 0.076 0.000 1.151 124 I CB -0.402 37.641 38.000 0.072 0.000 1.293 124 I HN 1.768 nan 8.210 nan 0.000 0.458 125 S N 3.234 119.001 115.700 0.111 0.000 3.628 125 S HA -0.093 4.414 4.470 0.061 0.000 0.373 125 S C 1.150 175.863 174.600 0.189 0.000 0.968 125 S CA 0.973 59.244 58.200 0.118 0.000 1.215 125 S CB -1.788 61.464 63.200 0.087 0.000 0.912 125 S HN 2.250 nan 8.310 nan 0.000 0.495 126 L N 0.816 122.131 121.223 0.153 0.000 2.079 126 L HA -0.071 4.306 4.340 0.061 0.000 0.210 126 L C 2.175 179.130 176.870 0.143 0.000 1.081 126 L CA 3.013 57.947 54.840 0.156 0.000 0.752 126 L CB -0.400 41.719 42.059 0.100 0.000 0.896 126 L HN 0.757 nan 8.230 nan 0.000 0.433 127 E N -1.205 119.053 120.200 0.098 0.000 2.110 127 E HA -0.268 4.119 4.350 0.061 0.000 0.193 127 E C 2.073 178.710 176.600 0.062 0.000 0.988 127 E CA 1.381 57.824 56.400 0.072 0.000 0.804 127 E CB -0.122 29.610 29.700 0.053 0.000 0.745 127 E HN 0.697 nan 8.360 nan 0.000 0.458 128 Q N -0.694 119.131 119.800 0.042 0.000 2.079 128 Q HA -0.163 4.214 4.340 0.061 0.000 0.200 128 Q C 2.240 178.215 176.000 -0.041 0.000 0.974 128 Q CA 1.215 57.003 55.803 -0.024 0.000 0.840 128 Q CB -0.161 28.524 28.738 -0.088 0.000 0.898 128 Q HN 0.512 nan 8.270 nan 0.000 0.430 129 H N 0.254 119.351 119.070 0.044 0.000 2.389 129 H HA -0.103 4.490 4.556 0.061 0.000 0.299 129 H C 2.218 177.571 175.328 0.042 0.000 1.081 129 H CA 1.098 57.177 56.048 0.051 0.000 1.345 129 H CB -0.019 29.780 29.762 0.061 0.000 1.393 129 H HN 0.147 nan 8.280 nan 0.000 0.520 130 L N 1.063 122.377 121.223 0.153 0.000 1.989 130 L HA -0.173 4.204 4.340 0.061 0.000 0.211 130 L C 2.370 179.282 176.870 0.069 0.000 1.071 130 L CA 1.357 56.248 54.840 0.085 0.000 0.749 130 L CB -0.788 41.312 42.059 0.069 0.000 0.890 130 L HN 0.125 nan 8.230 nan 0.000 0.431 131 L N -0.720 120.547 121.223 0.073 0.000 2.191 131 L HA -0.202 4.175 4.340 0.061 0.000 0.212 131 L C 1.879 178.827 176.870 0.129 0.000 1.103 131 L CA 0.988 55.880 54.840 0.087 0.000 0.769 131 L CB -0.778 41.315 42.059 0.057 0.000 0.908 131 L HN 0.299 nan 8.230 nan 0.000 0.438 132 D N -0.485 119.974 120.400 0.099 0.000 2.317 132 D HA -0.113 4.564 4.640 0.061 0.000 0.211 132 D C 1.934 178.316 176.300 0.137 0.000 0.966 132 D CA 0.905 54.981 54.000 0.128 0.000 0.876 132 D CB 0.194 41.034 40.800 0.066 0.000 0.927 132 D HN 0.471 nan 8.370 nan 0.000 0.519 133 Q N -0.676 119.121 119.800 -0.005 0.000 2.280 133 Q HA 0.358 4.735 4.340 0.061 0.000 0.244 133 Q C 0.300 175.896 176.000 -0.674 0.000 0.847 133 Q CA 0.014 55.616 55.803 -0.335 0.000 0.945 133 Q CB 2.293 30.954 28.738 -0.128 0.000 1.115 133 Q HN 0.123 nan 8.270 nan 0.000 0.513 134 I N -0.285 120.165 120.570 -0.201 0.000 2.787 134 I HA 0.307 4.513 4.170 0.061 0.000 0.294 134 I C -0.825 175.421 176.117 0.216 0.000 1.365 134 I CA -0.457 60.832 61.300 -0.018 0.000 1.029 134 I CB 1.650 39.622 38.000 -0.048 0.000 1.313 134 I HN -0.102 nan 8.210 nan 0.000 0.431 135 R N 5.370 126.056 120.500 0.311 0.000 2.435 135 R HA 0.432 4.809 4.340 0.061 0.000 0.221 135 R C -0.353 176.046 176.300 0.166 0.000 0.885 135 R CA 0.209 56.428 56.100 0.198 0.000 1.018 135 R CB 0.846 31.232 30.300 0.143 0.000 1.259 135 R HN 0.379 nan 8.270 nan 0.000 0.597 136 I N 2.670 123.363 120.570 0.205 0.000 2.378 136 I HA 0.290 4.497 4.170 0.061 0.000 0.291 136 I C 0.217 176.481 176.117 0.244 0.000 0.992 136 I CA -1.038 60.401 61.300 0.233 0.000 1.154 136 I CB 1.669 39.830 38.000 0.267 0.000 1.315 136 I HN -0.268 nan 8.210 nan 0.000 0.448 137 V N 4.575 124.630 119.914 0.234 0.000 3.001 137 V HA 0.813 4.969 4.120 0.061 0.000 0.314 137 V C -0.897 175.380 176.094 0.305 0.000 1.099 137 V CA -0.825 61.566 62.300 0.152 0.000 0.989 137 V CB 2.088 33.940 31.823 0.049 0.000 1.040 137 V HN 0.605 nan 8.190 nan 0.000 0.434 138 F N -0.724 119.336 119.950 0.184 0.000 2.641 138 F HA 0.938 5.491 4.527 0.044 0.000 0.308 138 F C -3.224 172.665 175.800 0.148 0.000 1.105 138 F CA -2.910 55.210 58.000 0.200 0.000 0.964 138 F CB 1.113 40.319 39.000 0.343 0.000 1.294 138 F HN 0.331 nan 8.300 nan 0.000 0.442 139 P HA 0.112 nan 4.420 nan 0.000 0.262 139 P C -0.642 176.770 177.300 0.187 0.000 1.182 139 P CA 0.738 63.939 63.100 0.168 0.000 0.761 139 P CB 0.427 32.227 31.700 0.167 0.000 0.795 140 K N -0.552 119.882 120.400 0.057 0.000 3.512 140 K HA -0.175 4.181 4.320 0.061 0.000 0.309 140 K C 0.340 176.927 176.600 -0.022 0.000 1.350 140 K CA 0.711 57.032 56.287 0.057 0.000 0.960 140 K CB -2.005 30.581 32.500 0.143 0.000 1.290 140 K HN 0.619 nan 8.250 nan 0.000 0.454 141 A N 1.278 123.910 122.820 -0.314 0.000 2.477 141 A HA 0.427 4.784 4.320 0.061 0.000 0.246 141 A C 0.297 177.761 177.584 -0.201 0.000 1.078 141 A CA 0.056 51.757 52.037 -0.561 0.000 0.770 141 A CB 0.619 18.851 19.000 -1.280 0.000 1.011 141 A HN 0.081 nan 8.150 nan 0.000 0.494 142 V N 4.080 123.952 119.914 -0.070 0.000 2.407 142 V HA 0.536 4.693 4.120 0.061 0.000 0.291 142 V C -0.178 175.983 176.094 0.111 0.000 1.018 142 V CA -0.242 62.079 62.300 0.034 0.000 0.842 142 V CB 1.046 32.893 31.823 0.041 0.000 0.996 142 V HN 1.118 nan 8.190 nan 0.000 0.426 143 V N 3.605 123.591 119.914 0.120 0.000 3.007 143 V HA 0.831 4.988 4.120 0.061 0.000 0.311 143 V C -2.925 173.097 176.094 -0.120 0.000 1.120 143 V CA -2.482 59.852 62.300 0.056 0.000 0.980 143 V CB 2.820 34.617 31.823 -0.044 0.000 1.033 143 V HN 0.617 nan 8.190 nan 0.000 0.429 144 P HA 0.559 nan 4.420 nan 0.000 0.294 144 P C -1.349 175.655 177.300 -0.492 0.000 1.294 144 P CA -0.253 62.300 63.100 -0.911 0.000 0.827 144 P CB 1.655 32.506 31.700 -1.414 0.000 0.992 145 I N 3.423 123.763 120.570 -0.384 0.000 2.447 145 I HA 0.243 4.449 4.170 0.061 0.000 0.287 145 I C -0.265 175.737 176.117 -0.192 0.000 1.023 145 I CA -0.979 60.205 61.300 -0.194 0.000 1.083 145 I CB 1.067 39.015 38.000 -0.086 0.000 1.245 145 I HN 0.366 nan 8.210 nan 0.000 0.434 146 W N 5.825 127.075 121.300 -0.082 0.000 2.303 146 W HA 0.263 4.961 4.660 0.062 0.000 0.318 146 W C 1.425 177.826 176.519 -0.197 0.000 1.362 146 W CA -0.426 56.876 57.345 -0.072 0.000 1.234 146 W CB 0.731 30.163 29.460 -0.046 0.000 1.248 146 W HN 0.425 nan 8.180 nan 0.000 0.546 147 V N -0.477 119.372 119.914 -0.108 0.000 3.590 147 V HA 0.175 4.331 4.120 0.061 0.000 0.265 147 V C -0.120 175.677 176.094 -0.496 0.000 1.239 147 V CA 0.934 62.992 62.300 -0.404 0.000 1.117 147 V CB -0.701 30.994 31.823 -0.214 0.000 0.818 147 V HN 0.577 nan 8.190 nan 0.000 0.451 148 D N -2.611 117.718 120.400 -0.119 0.000 2.738 148 D HA 0.142 4.819 4.640 0.061 0.000 0.308 148 D C 0.573 176.955 176.300 0.137 0.000 1.311 148 D CA -0.414 53.597 54.000 0.019 0.000 0.799 148 D CB 0.494 41.331 40.800 0.061 0.000 1.332 148 D HN -0.105 nan 8.370 nan 0.000 0.441 149 Q N -0.776 119.078 119.800 0.089 0.000 2.152 149 Q HA -0.217 4.160 4.340 0.061 0.000 0.206 149 Q C 1.358 177.420 176.000 0.104 0.000 0.985 149 Q CA 1.906 57.729 55.803 0.033 0.000 0.863 149 Q CB -0.215 28.528 28.738 0.008 0.000 0.904 149 Q HN 0.514 nan 8.270 nan 0.000 0.422 150 Q N -0.566 119.328 119.800 0.156 0.000 2.391 150 Q HA 0.084 4.460 4.340 0.061 0.000 0.211 150 Q C -0.073 176.056 176.000 0.215 0.000 0.908 150 Q CA 0.547 56.461 55.803 0.186 0.000 0.920 150 Q CB 1.106 29.895 28.738 0.085 0.000 1.056 150 Q HN 0.136 nan 8.270 nan 0.000 0.523 151 T N 0.511 115.138 114.554 0.122 0.000 2.876 151 T HA 0.528 4.915 4.350 0.061 0.000 0.289 151 T C -1.074 173.471 174.700 -0.258 0.000 1.014 151 T CA -0.742 61.230 62.100 -0.213 0.000 0.986 151 T CB 1.100 69.610 68.868 -0.597 0.000 1.021 151 T HN 0.131 nan 8.240 nan 0.000 0.458 152 Y N 0.759 120.684 120.300 -0.625 0.000 2.576 152 Y HA 0.871 5.457 4.550 0.060 0.000 0.346 152 Y C -1.084 174.482 175.900 -0.557 0.000 1.018 152 Y CA -2.002 55.615 58.100 -0.804 0.000 1.050 152 Y CB 1.132 38.626 38.460 -1.610 0.000 1.280 152 Y HN 0.796 nan 8.280 nan 0.000 0.474 153 I N -0.610 119.788 120.570 -0.287 0.000 2.769 153 I HA 0.618 4.825 4.170 0.061 0.000 0.298 153 I C -1.882 174.146 176.117 -0.148 0.000 1.128 153 I CA -1.103 60.087 61.300 -0.184 0.000 1.031 153 I CB 2.420 40.355 38.000 -0.108 0.000 1.235 153 I HN 0.584 nan 8.210 nan 0.000 0.423 154 F N 5.435 125.381 119.950 -0.007 0.000 2.404 154 F HA 0.634 5.197 4.527 0.060 0.000 0.345 154 F C 0.366 176.159 175.800 -0.012 0.000 1.110 154 F CA -0.430 57.563 58.000 -0.011 0.000 1.130 154 F CB 1.553 40.549 39.000 -0.006 0.000 1.129 154 F HN 0.419 nan 8.300 nan 0.000 0.500 155 I N 0.683 121.346 120.570 0.155 0.000 2.785 155 I HA 0.574 4.781 4.170 0.061 0.000 0.302 155 I C -1.345 174.811 176.117 0.066 0.000 1.069 155 I CA -1.039 60.315 61.300 0.090 0.000 1.045 155 I CB 2.169 40.196 38.000 0.044 0.000 1.236 155 I HN 0.528 nan 8.210 nan 0.000 0.429 156 Q N 4.316 124.135 119.800 0.031 0.000 2.333 156 Q HA 0.467 4.844 4.340 0.061 0.000 0.267 156 Q C -1.381 174.605 176.000 -0.024 0.000 1.012 156 Q CA -0.922 54.880 55.803 -0.002 0.000 0.824 156 Q CB 1.993 30.730 28.738 -0.001 0.000 1.290 156 Q HN 0.650 nan 8.270 nan 0.000 0.449 157 I N 5.274 125.808 120.570 -0.060 0.000 2.452 157 I HA -0.007 4.200 4.170 0.061 0.000 0.287 157 I C 0.888 176.987 176.117 -0.030 0.000 1.079 157 I CA 0.197 61.464 61.300 -0.056 0.000 1.387 157 I CB 0.736 38.670 38.000 -0.110 0.000 1.404 157 I HN 0.655 nan 8.210 nan 0.000 0.522 158 V N 5.409 125.315 119.914 -0.013 0.000 2.436 158 V HA 0.068 4.225 4.120 0.061 0.000 0.240 158 V C 0.825 176.925 176.094 0.010 0.000 1.040 158 V CA 1.229 63.527 62.300 -0.003 0.000 1.052 158 V CB 0.002 31.818 31.823 -0.011 0.000 0.707 158 V HN 0.837 nan 8.190 nan 0.000 0.469 159 T N 1.145 115.704 114.554 0.008 0.000 2.916 159 T HA 0.682 5.068 4.350 0.061 0.000 0.305 159 T C -0.989 173.721 174.700 0.017 0.000 1.119 159 T CA -0.329 61.780 62.100 0.015 0.000 1.008 159 T CB 2.370 71.243 68.868 0.008 0.000 1.129 159 T HN -0.002 nan 8.240 nan 0.000 0.480 160 L N 2.196 123.431 121.223 0.021 0.000 2.346 160 L HA 0.739 5.116 4.340 0.061 0.000 0.274 160 L C -0.666 176.209 176.870 0.008 0.000 1.007 160 L CA -0.909 53.942 54.840 0.020 0.000 0.818 160 L CB 2.106 44.182 42.059 0.029 0.000 1.284 160 L HN 0.505 nan 8.230 nan 0.000 0.424 161 M N 5.166 124.770 119.600 0.006 0.000 2.204 161 M HA 0.469 4.986 4.480 0.061 0.000 0.293 161 M C -2.576 173.723 176.300 -0.002 0.000 0.994 161 M CA -1.650 53.650 55.300 0.000 0.000 0.925 161 M CB 2.843 35.444 32.600 0.002 0.000 1.577 161 M HN 0.225 nan 8.290 nan 0.000 0.439 162 P HA 0.141 nan 4.420 nan 0.000 0.271 162 P C -0.939 176.345 177.300 -0.025 0.000 1.233 162 P CA -0.233 62.856 63.100 -0.019 0.000 0.789 162 P CB 0.454 32.139 31.700 -0.026 0.000 0.951 163 A N 1.054 123.858 122.820 -0.026 0.000 2.524 163 A HA 0.471 4.827 4.320 0.061 0.000 0.250 163 A C 0.369 177.918 177.584 -0.058 0.000 1.078 163 A CA 0.627 52.646 52.037 -0.029 0.000 0.761 163 A CB -1.084 17.903 19.000 -0.021 0.000 1.012 163 A HN 0.772 nan 8.150 nan 0.000 0.500 164 A N 3.667 126.445 122.820 -0.070 0.000 2.599 164 A HA 0.743 5.099 4.320 0.061 0.000 0.294 164 A C -2.128 175.370 177.584 -0.144 0.000 1.055 164 A CA -0.572 51.376 52.037 -0.150 0.000 0.683 164 A CB 0.581 19.453 19.000 -0.212 0.000 1.278 164 A HN 0.538 nan 8.150 nan 0.000 0.412 165 P HA 0.025 nan 4.420 nan 0.000 0.222 165 P C -0.166 177.103 177.300 -0.051 0.000 1.147 165 P CA 1.759 64.783 63.100 -0.127 0.000 0.790 165 P CB -0.258 31.344 31.700 -0.163 0.000 0.780 166 Y N -3.538 116.672 120.300 -0.150 0.000 2.641 166 Y HA 0.729 5.311 4.550 0.053 0.000 0.333 166 Y C -0.635 175.253 175.900 -0.019 0.000 1.174 166 Y CA -1.408 56.648 58.100 -0.073 0.000 1.057 166 Y CB 0.613 38.855 38.460 -0.363 0.000 1.322 166 Y HN 0.005 nan 8.280 nan 0.000 0.457 167 G N 0.955 109.909 108.800 0.257 0.000 2.682 167 G HA2 0.597 4.594 3.960 0.061 0.000 0.290 167 G HA3 0.597 4.594 3.960 0.061 0.000 0.290 167 G C -2.264 172.750 174.900 0.190 0.000 1.425 167 G CA -1.517 43.681 45.100 0.162 0.000 0.807 167 G HN 0.815 nan 8.290 nan 0.000 0.482 168 R N 0.525 121.107 120.500 0.137 0.000 2.387 168 R HA 0.536 4.913 4.340 0.061 0.000 0.314 168 R C -0.365 175.985 176.300 0.084 0.000 0.958 168 R CA -0.650 55.522 56.100 0.120 0.000 0.846 168 R CB 0.834 31.200 30.300 0.108 0.000 1.147 168 R HN 0.426 nan 8.270 nan 0.000 0.447 169 L N 4.138 125.411 121.223 0.084 0.000 2.397 169 L HA 0.256 4.632 4.340 0.061 0.000 0.271 169 L C 0.368 177.268 176.870 0.051 0.000 1.148 169 L CA 0.034 54.913 54.840 0.064 0.000 0.825 169 L CB 0.723 42.824 42.059 0.069 0.000 1.117 169 L HN 0.564 nan 8.230 nan 0.000 0.456 170 E N 0.842 121.066 120.200 0.039 0.000 2.378 170 E HA 0.271 4.658 4.350 0.061 0.000 0.265 170 E C 0.432 177.047 176.600 0.025 0.000 0.932 170 E CA -0.608 55.809 56.400 0.028 0.000 0.795 170 E CB 1.538 31.252 29.700 0.024 0.000 1.296 170 E HN 0.465 nan 8.360 nan 0.000 0.438 171 T N 0.945 115.510 114.554 0.018 0.000 2.929 171 T HA -0.128 4.259 4.350 0.061 0.000 0.271 171 T C 1.177 175.886 174.700 0.015 0.000 1.085 171 T CA 1.442 63.550 62.100 0.015 0.000 1.125 171 T CB -0.138 68.734 68.868 0.008 0.000 0.874 171 T HN 0.434 nan 8.240 nan 0.000 0.494 172 N N 0.683 119.393 118.700 0.015 0.000 2.236 172 N HA -0.005 4.772 4.740 0.061 0.000 0.196 172 N C -0.186 175.335 175.510 0.017 0.000 1.114 172 N CA -0.016 53.042 53.050 0.015 0.000 0.859 172 N CB -0.225 38.269 38.487 0.012 0.000 0.982 172 N HN 0.080 nan 8.380 nan 0.000 0.493 173 T N 1.726 116.293 114.554 0.021 0.000 2.902 173 T HA -0.030 4.357 4.350 0.061 0.000 0.301 173 T C 0.154 174.868 174.700 0.024 0.000 1.012 173 T CA 0.123 62.237 62.100 0.023 0.000 1.151 173 T CB 1.049 69.934 68.868 0.030 0.000 0.946 173 T HN 0.176 nan 8.240 nan 0.000 0.542 174 K N 3.244 123.656 120.400 0.021 0.000 2.312 174 K HA 0.295 4.652 4.320 0.061 0.000 0.287 174 K C -0.670 175.945 176.600 0.025 0.000 1.062 174 K CA -0.708 55.592 56.287 0.022 0.000 0.934 174 K CB 0.243 32.754 32.500 0.017 0.000 1.027 174 K HN 0.320 nan 8.250 nan 0.000 0.478 175 L N 6.834 128.074 121.223 0.030 0.000 2.265 175 L HA 0.365 4.741 4.340 0.061 0.000 0.289 175 L C -1.454 175.437 176.870 0.035 0.000 1.033 175 L CA -0.256 54.604 54.840 0.034 0.000 0.814 175 L CB 0.828 42.912 42.059 0.042 0.000 1.203 175 L HN 0.593 nan 8.230 nan 0.000 0.423 176 L N 6.576 127.816 121.223 0.029 0.000 2.307 176 L HA 0.556 4.932 4.340 0.061 0.000 0.284 176 L C -0.579 176.307 176.870 0.027 0.000 1.023 176 L CA -0.462 54.394 54.840 0.026 0.000 0.810 176 L CB 1.653 43.720 42.059 0.013 0.000 1.231 176 L HN 0.549 nan 8.230 nan 0.000 0.423 177 I N 3.452 124.047 120.570 0.041 0.000 2.406 177 I HA 0.315 4.521 4.170 0.061 0.000 0.290 177 I C -0.313 175.793 176.117 -0.020 0.000 0.999 177 I CA -0.502 60.825 61.300 0.045 0.000 1.124 177 I CB 1.851 39.933 38.000 0.137 0.000 1.289 177 I HN 0.640 nan 8.210 nan 0.000 0.441 178 Q N 6.114 125.844 119.800 -0.116 0.000 2.348 178 Q HA 0.671 5.048 4.340 0.061 0.000 0.271 178 Q C -2.895 172.772 176.000 -0.554 0.000 1.067 178 Q CA -2.060 53.595 55.803 -0.247 0.000 0.839 178 Q CB 2.052 30.686 28.738 -0.174 0.000 1.354 178 Q HN 0.217 nan 8.270 nan 0.000 0.447 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 62.186 63.100 -1.523 0.000 0.800 179 P CB 0.000 30.985 31.700 -1.192 0.000 0.726