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 3nj2_1_B DATA FIRST_RESID 23 DATA SEQUENCE NSETNTLLVE QSPFLQSLVQ QIRAYDHYGV YRTWTDELVI APYVIPKKKR DATA SEQUENCE REISLEGDID PTTKLRILCY FRAIAALIEK ETGLLCQVVV DLNHEGFGWA DATA SEQUENCE LVWGGKLMVV SRSLRDAHRF GFDTLEKLND QGTKLANAGI ELVNKFPEVA DATA SEQUENCE RL 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.515 175.510 0.008 0.000 1.280 23 N CA 0.000 53.054 53.050 0.007 0.000 0.885 23 N CB 0.000 38.492 38.487 0.007 0.000 1.341 24 S N 0.684 116.390 115.700 0.009 0.000 2.382 24 S HA -0.032 4.548 4.470 0.183 0.000 0.228 24 S C 1.488 176.094 174.600 0.011 0.000 1.027 24 S CA 1.552 59.758 58.200 0.011 0.000 0.991 24 S CB -0.026 63.181 63.200 0.012 0.000 0.823 24 S HN 0.364 nan 8.310 nan 0.000 0.469 25 E N -0.078 120.127 120.200 0.010 0.000 2.051 25 E HA -0.130 4.330 4.350 0.183 0.000 0.192 25 E C 2.342 178.946 176.600 0.007 0.000 0.991 25 E CA 1.676 58.081 56.400 0.009 0.000 0.799 25 E CB -0.252 29.452 29.700 0.007 0.000 0.748 25 E HN 0.792 nan 8.360 nan 0.000 0.449 26 T N -0.270 114.287 114.554 0.006 0.000 2.821 26 T HA -0.119 4.340 4.350 0.183 0.000 0.267 26 T C 1.614 176.317 174.700 0.004 0.000 1.046 26 T CA 1.227 63.330 62.100 0.005 0.000 1.139 26 T CB -0.188 68.683 68.868 0.004 0.000 0.871 26 T HN -0.029 nan 8.240 nan 0.000 0.454 27 N N 1.277 119.981 118.700 0.006 0.000 2.142 27 N HA -0.041 4.809 4.740 0.183 0.000 0.186 27 N C 2.102 177.614 175.510 0.004 0.000 1.023 27 N CA 1.808 54.861 53.050 0.006 0.000 0.852 27 N CB -1.017 37.475 38.487 0.009 0.000 0.998 27 N HN 0.513 nan 8.380 nan 0.000 0.424 28 T N 1.727 116.285 114.554 0.007 0.000 2.746 28 T HA -0.013 4.447 4.350 0.183 0.000 0.267 28 T C 2.180 176.882 174.700 0.002 0.000 1.039 28 T CA 0.606 62.710 62.100 0.007 0.000 1.142 28 T CB -0.255 68.620 68.868 0.012 0.000 0.866 28 T HN 0.100 nan 8.240 nan 0.000 0.444 29 L N 0.270 121.494 121.223 0.002 0.000 2.046 29 L HA -0.048 4.401 4.340 0.183 0.000 0.208 29 L C 2.362 179.229 176.870 -0.004 0.000 1.077 29 L CA 0.802 55.641 54.840 -0.001 0.000 0.747 29 L CB -0.432 41.627 42.059 0.000 0.000 0.896 29 L HN 0.204 nan 8.230 nan 0.000 0.432 30 L N -0.974 120.247 121.223 -0.004 0.000 2.046 30 L HA -0.169 4.281 4.340 0.183 0.000 0.208 30 L C 2.318 179.181 176.870 -0.013 0.000 1.077 30 L CA 1.665 56.501 54.840 -0.005 0.000 0.747 30 L CB -0.363 41.694 42.059 -0.003 0.000 0.896 30 L HN -0.048 nan 8.230 nan 0.000 0.432 31 V N -0.322 119.582 119.914 -0.017 0.000 2.427 31 V HA -0.179 4.051 4.120 0.183 0.000 0.248 31 V C 2.491 178.563 176.094 -0.037 0.000 1.051 31 V CA 1.689 63.970 62.300 -0.032 0.000 1.048 31 V CB -0.591 31.217 31.823 -0.026 0.000 0.666 31 V HN 0.463 nan 8.190 nan 0.000 0.456 32 E N -0.537 119.649 120.200 -0.023 0.000 2.299 32 E HA -0.089 4.371 4.350 0.183 0.000 0.193 32 E C 2.159 178.745 176.600 -0.023 0.000 0.998 32 E CA 0.586 56.973 56.400 -0.023 0.000 0.851 32 E CB 0.069 29.762 29.700 -0.012 0.000 0.795 32 E HN 0.666 nan 8.360 nan 0.000 0.492 33 Q N 0.386 120.176 119.800 -0.018 0.000 2.226 33 Q HA 0.054 4.503 4.340 0.183 0.000 0.199 33 Q C 1.015 177.006 176.000 -0.015 0.000 0.945 33 Q CA 0.071 55.865 55.803 -0.014 0.000 0.861 33 Q CB 0.283 29.016 28.738 -0.008 0.000 0.953 33 Q HN -0.057 nan 8.270 nan 0.000 0.490 34 S N 1.506 117.198 115.700 -0.014 0.000 2.525 34 S HA 0.022 4.601 4.470 0.183 0.000 0.285 34 S C -1.918 172.675 174.600 -0.013 0.000 1.283 34 S CA -1.212 56.987 58.200 -0.001 0.000 1.072 34 S CB 0.704 63.914 63.200 0.016 0.000 0.867 34 S HN -0.046 nan 8.310 nan 0.000 0.492 35 P HA -0.036 nan 4.420 nan 0.000 0.218 35 P C 1.059 178.345 177.300 -0.024 0.000 1.149 35 P CA 0.667 63.761 63.100 -0.010 0.000 0.817 35 P CB 0.008 31.715 31.700 0.010 0.000 0.785 36 F N 0.395 120.291 119.950 -0.090 0.000 2.075 36 F HA -0.150 4.486 4.527 0.183 0.000 0.297 36 F C 1.916 177.633 175.800 -0.138 0.000 1.113 36 F CA 1.546 59.471 58.000 -0.124 0.000 1.218 36 F CB -0.943 37.970 39.000 -0.145 0.000 0.984 36 F HN -0.275 nan 8.300 nan 0.000 0.472 37 L N -0.094 120.952 121.223 -0.295 0.000 2.083 37 L HA -0.213 4.236 4.340 0.183 0.000 0.209 37 L C 2.592 179.256 176.870 -0.344 0.000 1.083 37 L CA 0.890 55.498 54.840 -0.386 0.000 0.752 37 L CB -0.885 41.082 42.059 -0.153 0.000 0.899 37 L HN 0.213 nan 8.230 nan 0.000 0.433 38 Q N -0.505 119.159 119.800 -0.226 0.000 2.084 38 Q HA -0.204 4.246 4.340 0.183 0.000 0.202 38 Q C 2.492 178.363 176.000 -0.216 0.000 0.978 38 Q CA 1.827 57.525 55.803 -0.175 0.000 0.844 38 Q CB -0.442 28.233 28.738 -0.105 0.000 0.898 38 Q HN 0.385 nan 8.270 nan 0.000 0.426 39 S N 0.525 116.058 115.700 -0.278 0.000 2.368 39 S HA -0.138 4.442 4.470 0.183 0.000 0.225 39 S C 1.865 176.261 174.600 -0.341 0.000 1.030 39 S CA 0.937 58.974 58.200 -0.272 0.000 0.999 39 S CB -0.163 62.871 63.200 -0.277 0.000 0.844 39 S HN 0.279 nan 8.310 nan 0.000 0.459 40 L N 1.673 122.547 121.223 -0.581 0.000 2.056 40 L HA 0.023 4.473 4.340 0.183 0.000 0.207 40 L C 2.269 178.971 176.870 -0.281 0.000 1.078 40 L CA 1.639 56.169 54.840 -0.517 0.000 0.749 40 L CB -0.913 40.671 42.059 -0.791 0.000 0.901 40 L HN 0.202 nan 8.230 nan 0.000 0.433 41 V N -0.136 119.623 119.914 -0.258 0.000 2.287 41 V HA -0.374 3.855 4.120 0.183 0.000 0.248 41 V C 2.614 178.650 176.094 -0.096 0.000 1.053 41 V CA 2.127 64.335 62.300 -0.153 0.000 1.027 41 V CB -0.835 30.914 31.823 -0.123 0.000 0.646 41 V HN 0.677 nan 8.190 nan 0.000 0.447 42 Q N -0.604 119.138 119.800 -0.097 0.000 2.077 42 Q HA -0.282 4.168 4.340 0.183 0.000 0.206 42 Q C 2.393 178.389 176.000 -0.006 0.000 0.989 42 Q CA 1.959 57.730 55.803 -0.052 0.000 0.853 42 Q CB -0.088 28.613 28.738 -0.061 0.000 0.907 42 Q HN 0.623 nan 8.270 nan 0.000 0.418 43 Q N 0.005 119.811 119.800 0.011 0.000 2.079 43 Q HA -0.128 4.321 4.340 0.183 0.000 0.200 43 Q C 2.235 178.370 176.000 0.224 0.000 0.974 43 Q CA 0.862 56.752 55.803 0.146 0.000 0.840 43 Q CB -0.173 28.640 28.738 0.125 0.000 0.898 43 Q HN 0.471 nan 8.270 nan 0.000 0.430 44 I N 0.891 121.530 120.570 0.115 0.000 2.208 44 I HA -0.265 4.015 4.170 0.183 0.000 0.245 44 I C 2.283 178.489 176.117 0.148 0.000 1.097 44 I CA 1.413 62.783 61.300 0.117 0.000 1.363 44 I CB -0.748 37.222 38.000 -0.051 0.000 1.051 44 I HN 0.240 nan 8.210 nan 0.000 0.413 45 R N 0.516 121.062 120.500 0.077 0.000 2.148 45 R HA -0.028 4.422 4.340 0.183 0.000 0.227 45 R C 2.208 178.559 176.300 0.085 0.000 1.103 45 R CA 1.196 57.369 56.100 0.123 0.000 0.983 45 R CB -0.253 30.085 30.300 0.064 0.000 0.874 45 R HN 0.329 nan 8.270 nan 0.000 0.451 46 A N 0.028 122.855 122.820 0.012 0.000 2.119 46 A HA -0.072 4.358 4.320 0.183 0.000 0.216 46 A C 0.431 177.796 177.584 -0.365 0.000 1.152 46 A CA 0.747 52.663 52.037 -0.201 0.000 0.708 46 A CB 0.003 18.825 19.000 -0.298 0.000 0.805 46 A HN 0.280 nan 8.150 nan 0.000 0.460 47 Y N -0.263 120.095 120.300 0.096 0.000 2.631 47 Y HA 0.353 5.014 4.550 0.185 0.000 0.361 47 Y C -0.351 175.630 175.900 0.134 0.000 0.941 47 Y CA -1.158 57.001 58.100 0.098 0.000 1.327 47 Y CB 0.445 38.959 38.460 0.090 0.000 1.299 47 Y HN 0.169 nan 8.280 nan 0.000 0.578 48 D N -0.136 120.375 120.400 0.185 0.000 2.404 48 D HA 0.053 4.803 4.640 0.183 0.000 0.267 48 D C 1.080 177.396 176.300 0.026 0.000 1.194 48 D CA -0.091 54.009 54.000 0.167 0.000 0.910 48 D CB 0.166 41.116 40.800 0.250 0.000 1.090 48 D HN 0.500 nan 8.370 nan 0.000 0.511 49 H N 3.002 121.956 119.070 -0.193 0.000 2.265 49 H HA -0.237 4.429 4.556 0.183 0.000 0.295 49 H C 0.366 175.499 175.328 -0.325 0.000 1.084 49 H CA 1.928 57.761 56.048 -0.358 0.000 1.261 49 H CB 0.320 29.708 29.762 -0.624 0.000 1.360 49 H HN 0.464 nan 8.280 nan 0.000 0.487 50 Y N -0.231 119.950 120.300 -0.199 0.000 2.578 50 Y HA 0.194 4.853 4.550 0.182 0.000 0.297 50 Y C 1.933 177.747 175.900 -0.144 0.000 1.176 50 Y CA 0.369 58.318 58.100 -0.251 0.000 1.315 50 Y CB -0.142 38.240 38.460 -0.130 0.000 1.031 50 Y HN 0.456 nan 8.280 nan 0.000 0.524 51 G N 0.643 109.450 108.800 0.012 0.000 2.198 51 G HA2 -0.315 3.754 3.960 0.183 0.000 0.257 51 G HA3 -0.315 3.754 3.960 0.183 0.000 0.257 51 G C 0.865 175.790 174.900 0.041 0.000 1.042 51 G CA 0.518 45.635 45.100 0.029 0.000 0.791 51 G HN 0.632 nan 8.290 nan 0.000 0.502 52 V N -4.072 115.847 119.914 0.009 0.000 2.809 52 V HA 0.046 4.276 4.120 0.183 0.000 0.256 52 V C 1.947 178.066 176.094 0.041 0.000 1.080 52 V CA 1.886 64.163 62.300 -0.039 0.000 1.102 52 V CB -0.665 31.069 31.823 -0.149 0.000 0.705 52 V HN 0.392 nan 8.190 nan 0.000 0.475 53 Y N 0.390 120.841 120.300 0.253 0.000 2.462 53 Y HA 0.394 5.054 4.550 0.182 0.000 0.261 53 Y C 2.540 178.550 175.900 0.184 0.000 1.146 53 Y CA -0.330 57.959 58.100 0.316 0.000 1.283 53 Y CB -0.363 38.230 38.460 0.222 0.000 1.090 53 Y HN 0.135 nan 8.280 nan 0.000 0.526 54 R N -0.258 120.343 120.500 0.168 0.000 2.139 54 R HA -0.146 4.304 4.340 0.183 0.000 0.243 54 R C 1.767 178.031 176.300 -0.060 0.000 1.145 54 R CA 1.941 58.071 56.100 0.049 0.000 0.976 54 R CB -0.506 29.794 30.300 0.000 0.000 0.866 54 R HN 0.376 nan 8.270 nan 0.000 0.449 55 T N -3.731 110.672 114.554 -0.251 0.000 3.122 55 T HA 0.084 4.544 4.350 0.183 0.000 0.250 55 T C -0.012 174.381 174.700 -0.511 0.000 1.067 55 T CA -0.512 61.316 62.100 -0.452 0.000 0.966 55 T CB 0.011 68.482 68.868 -0.662 0.000 1.002 55 T HN 0.143 nan 8.240 nan 0.000 0.542 56 W N 2.273 123.622 121.300 0.082 0.000 2.639 56 W HA 0.551 5.321 4.660 0.183 0.000 0.347 56 W C 0.594 177.151 176.519 0.064 0.000 1.067 56 W CA -1.220 56.174 57.345 0.082 0.000 1.218 56 W CB 1.001 30.536 29.460 0.126 0.000 1.393 56 W HN 0.002 nan 8.180 nan 0.000 0.557 57 T N -1.816 112.932 114.554 0.323 0.000 2.795 57 T HA -0.034 4.425 4.350 0.183 0.000 0.314 57 T C 0.746 175.527 174.700 0.136 0.000 1.069 57 T CA -0.055 62.150 62.100 0.175 0.000 1.071 57 T CB 0.726 69.674 68.868 0.133 0.000 0.988 57 T HN 0.413 nan 8.240 nan 0.000 0.543 58 D N 1.032 121.473 120.400 0.070 0.000 2.133 58 D HA -0.098 4.652 4.640 0.183 0.000 0.195 58 D C 1.986 178.296 176.300 0.017 0.000 0.997 58 D CA 1.469 55.483 54.000 0.023 0.000 0.840 58 D CB -0.255 40.541 40.800 -0.007 0.000 0.947 58 D HN 0.746 nan 8.370 nan 0.000 0.452 59 E N 0.097 120.316 120.200 0.032 0.000 2.077 59 E HA -0.116 4.343 4.350 0.183 0.000 0.193 59 E C 1.922 178.540 176.600 0.030 0.000 0.989 59 E CA 0.241 56.656 56.400 0.025 0.000 0.800 59 E CB -0.255 29.463 29.700 0.031 0.000 0.746 59 E HN 0.118 nan 8.360 nan 0.000 0.452 60 L N -0.004 121.249 121.223 0.050 0.000 2.093 60 L HA -0.100 4.349 4.340 0.183 0.000 0.208 60 L C 2.005 178.888 176.870 0.021 0.000 1.085 60 L CA 1.232 56.086 54.840 0.023 0.000 0.755 60 L CB -0.340 41.732 42.059 0.022 0.000 0.904 60 L HN 0.022 nan 8.230 nan 0.000 0.435 61 V N -0.176 119.750 119.914 0.020 0.000 2.407 61 V HA -0.275 3.955 4.120 0.183 0.000 0.248 61 V C 2.242 178.294 176.094 -0.070 0.000 1.055 61 V CA 2.025 64.252 62.300 -0.122 0.000 1.049 61 V CB -0.430 31.268 31.823 -0.208 0.000 0.662 61 V HN 0.420 nan 8.190 nan 0.000 0.455 62 I N -0.183 120.396 120.570 0.016 0.000 3.783 62 I HA 0.086 4.365 4.170 0.183 0.000 0.310 62 I C 2.468 178.711 176.117 0.210 0.000 1.274 62 I CA 0.725 62.100 61.300 0.124 0.000 1.294 62 I CB -0.496 37.505 38.000 0.002 0.000 1.051 62 I HN 0.220 nan 8.210 nan 0.000 0.435 63 A N 2.232 125.116 122.820 0.106 0.000 1.986 63 A HA -0.114 4.316 4.320 0.183 0.000 0.220 63 A C -0.158 177.488 177.584 0.105 0.000 1.171 63 A CA 1.605 53.696 52.037 0.089 0.000 0.640 63 A CB -1.692 17.328 19.000 0.032 0.000 0.811 63 A HN 0.277 nan 8.150 nan 0.000 0.451 64 P HA -0.092 nan 4.420 nan 0.000 0.228 64 P C 0.454 177.745 177.300 -0.015 0.000 1.151 64 P CA 0.738 63.849 63.100 0.020 0.000 0.770 64 P CB -0.151 31.533 31.700 -0.027 0.000 0.786 65 Y N -1.456 118.900 120.300 0.093 0.000 2.516 65 Y HA -0.007 4.652 4.550 0.181 0.000 0.291 65 Y C 1.003 176.979 175.900 0.127 0.000 1.131 65 Y CA 0.381 58.565 58.100 0.139 0.000 1.281 65 Y CB -0.121 38.428 38.460 0.149 0.000 1.013 65 Y HN -0.277 nan 8.280 nan 0.000 0.554 66 V N 2.436 122.474 119.914 0.206 0.000 2.347 66 V HA 0.329 4.559 4.120 0.183 0.000 0.280 66 V C -0.355 175.780 176.094 0.067 0.000 1.021 66 V CA -0.749 61.634 62.300 0.139 0.000 0.847 66 V CB 1.216 33.106 31.823 0.112 0.000 0.990 66 V HN -0.006 nan 8.190 nan 0.000 0.444 67 I N 6.363 126.953 120.570 0.035 0.000 2.610 67 I HA 0.384 4.663 4.170 0.183 0.000 0.289 67 I C -2.691 173.421 176.117 -0.009 0.000 1.163 67 I CA -2.009 59.292 61.300 0.001 0.000 1.044 67 I CB 2.982 40.966 38.000 -0.027 0.000 1.251 67 I HN 0.409 nan 8.210 nan 0.000 0.424 68 P HA -0.020 nan 4.420 nan 0.000 0.264 68 P C 0.631 177.917 177.300 -0.022 0.000 1.183 68 P CA -0.128 62.967 63.100 -0.009 0.000 0.763 68 P CB 0.746 32.443 31.700 -0.006 0.000 0.807 69 K N 3.946 124.332 120.400 -0.024 0.000 2.107 69 K HA -0.290 4.140 4.320 0.183 0.000 0.211 69 K C 1.710 178.291 176.600 -0.032 0.000 1.049 69 K CA 2.310 58.576 56.287 -0.035 0.000 0.927 69 K CB -0.139 32.345 32.500 -0.027 0.000 0.714 69 K HN 0.244 nan 8.250 nan 0.000 0.452 70 K N 1.143 121.529 120.400 -0.022 0.000 2.057 70 K HA -0.149 4.281 4.320 0.183 0.000 0.206 70 K C 2.121 178.709 176.600 -0.020 0.000 1.050 70 K CA 1.681 57.956 56.287 -0.019 0.000 0.935 70 K CB -0.101 32.390 32.500 -0.014 0.000 0.715 70 K HN 0.079 nan 8.250 nan 0.000 0.439 71 K N 0.221 120.610 120.400 -0.018 0.000 2.057 71 K HA -0.112 4.317 4.320 0.183 0.000 0.206 71 K C 2.305 178.893 176.600 -0.021 0.000 1.050 71 K CA 1.181 57.458 56.287 -0.017 0.000 0.935 71 K CB -0.052 32.440 32.500 -0.013 0.000 0.715 71 K HN 0.076 nan 8.250 nan 0.000 0.439 72 R N 0.728 121.209 120.500 -0.032 0.000 2.083 72 R HA -0.160 4.289 4.340 0.183 0.000 0.237 72 R C 2.427 178.706 176.300 -0.036 0.000 1.137 72 R CA 2.074 58.149 56.100 -0.042 0.000 0.951 72 R CB -0.196 30.061 30.300 -0.073 0.000 0.851 72 R HN 0.299 nan 8.270 nan 0.000 0.434 73 R N 0.188 120.666 120.500 -0.036 0.000 2.159 73 R HA -0.133 4.316 4.340 0.183 0.000 0.237 73 R C 1.079 177.363 176.300 -0.027 0.000 1.131 73 R CA 1.881 57.962 56.100 -0.032 0.000 0.982 73 R CB -0.186 30.095 30.300 -0.030 0.000 0.868 73 R HN 0.244 nan 8.270 nan 0.000 0.453 74 E N 0.541 120.728 120.200 -0.022 0.000 2.479 74 E HA 0.199 4.659 4.350 0.183 0.000 0.193 74 E C -0.160 176.431 176.600 -0.015 0.000 1.049 74 E CA -0.253 56.136 56.400 -0.019 0.000 0.870 74 E CB 0.283 29.974 29.700 -0.015 0.000 0.944 74 E HN 0.327 nan 8.360 nan 0.000 0.492 75 I N 1.370 121.933 120.570 -0.011 0.000 2.618 75 I HA -0.058 4.222 4.170 0.183 0.000 0.284 75 I C 0.656 176.762 176.117 -0.019 0.000 1.146 75 I CA -0.095 61.205 61.300 0.001 0.000 1.425 75 I CB 0.960 38.975 38.000 0.025 0.000 1.383 75 I HN -0.039 nan 8.210 nan 0.000 0.562 76 S N 6.116 121.804 115.700 -0.020 0.000 2.549 76 S HA 0.222 4.801 4.470 0.183 0.000 0.279 76 S C 0.870 175.373 174.600 -0.163 0.000 1.321 76 S CA -0.559 57.605 58.200 -0.061 0.000 1.054 76 S CB 0.508 63.687 63.200 -0.034 0.000 0.899 76 S HN 0.545 nan 8.310 nan 0.000 0.497 77 L N 4.200 125.254 121.223 -0.283 0.000 2.592 77 L HA 0.173 4.623 4.340 0.183 0.000 0.227 77 L C 2.092 178.694 176.870 -0.447 0.000 1.127 77 L CA 0.193 54.640 54.840 -0.655 0.000 0.884 77 L CB -0.336 41.453 42.059 -0.449 0.000 1.065 77 L HN 0.746 nan 8.230 nan 0.000 0.457 78 E N 0.908 121.007 120.200 -0.167 0.000 2.106 78 E HA -0.065 4.394 4.350 0.183 0.000 0.192 78 E C 1.398 178.038 176.600 0.067 0.000 0.984 78 E CA 0.586 56.967 56.400 -0.032 0.000 0.806 78 E CB 0.018 29.712 29.700 -0.010 0.000 0.750 78 E HN 0.492 nan 8.360 nan 0.000 0.458 79 G N 1.246 110.119 108.800 0.123 0.000 2.699 79 G HA2 -0.063 4.006 3.960 0.183 0.000 0.246 79 G HA3 -0.063 4.006 3.960 0.183 0.000 0.246 79 G C -0.216 174.863 174.900 0.299 0.000 1.219 79 G CA -0.573 44.639 45.100 0.186 0.000 0.866 79 G HN -0.027 nan 8.290 nan 0.000 0.572 80 D N -1.117 119.404 120.400 0.202 0.000 2.406 80 D HA -0.031 4.718 4.640 0.183 0.000 0.234 80 D C 0.930 177.269 176.300 0.065 0.000 1.196 80 D CA 0.102 54.197 54.000 0.158 0.000 0.881 80 D CB 0.639 41.491 40.800 0.086 0.000 1.205 80 D HN 0.281 nan 8.370 nan 0.000 0.453 81 I N 1.148 121.621 120.570 -0.161 0.000 2.648 81 I HA -0.089 4.190 4.170 0.183 0.000 0.284 81 I C 0.278 176.305 176.117 -0.151 0.000 1.153 81 I CA -0.285 60.764 61.300 -0.418 0.000 1.426 81 I CB 0.507 38.222 38.000 -0.476 0.000 1.381 81 I HN 0.314 nan 8.210 nan 0.000 0.571 82 D N 8.800 129.141 120.400 -0.098 0.000 2.583 82 D HA -0.019 4.730 4.640 0.183 0.000 0.232 82 D C -1.798 174.479 176.300 -0.039 0.000 1.128 82 D CA -0.703 53.278 54.000 -0.031 0.000 0.859 82 D CB 1.082 41.880 40.800 -0.003 0.000 1.169 82 D HN 0.297 nan 8.370 nan 0.000 0.481 83 P HA -0.108 nan 4.420 nan 0.000 0.220 83 P C 1.062 178.364 177.300 0.003 0.000 1.148 83 P CA 1.050 64.146 63.100 -0.008 0.000 0.803 83 P CB 0.213 31.921 31.700 0.013 0.000 0.782 84 T N -1.477 113.090 114.554 0.021 0.000 2.777 84 T HA -0.111 4.349 4.350 0.183 0.000 0.266 84 T C 1.739 176.441 174.700 0.004 0.000 1.040 84 T CA 1.847 63.970 62.100 0.039 0.000 1.141 84 T CB -1.114 67.790 68.868 0.060 0.000 0.868 84 T HN 0.173 nan 8.240 nan 0.000 0.444 85 T N 1.621 116.162 114.554 -0.022 0.000 2.746 85 T HA -0.078 4.382 4.350 0.183 0.000 0.267 85 T C 1.966 176.610 174.700 -0.093 0.000 1.039 85 T CA 1.223 63.294 62.100 -0.049 0.000 1.142 85 T CB -0.178 68.663 68.868 -0.044 0.000 0.866 85 T HN 0.395 nan 8.240 nan 0.000 0.444 86 K N 0.473 120.817 120.400 -0.092 0.000 2.063 86 K HA -0.109 4.321 4.320 0.183 0.000 0.208 86 K C 2.235 178.790 176.600 -0.076 0.000 1.048 86 K CA 1.122 57.347 56.287 -0.103 0.000 0.928 86 K CB -0.304 32.147 32.500 -0.083 0.000 0.713 86 K HN 0.172 nan 8.250 nan 0.000 0.442 87 L N 1.615 122.816 121.223 -0.037 0.000 2.093 87 L HA -0.106 4.344 4.340 0.183 0.000 0.208 87 L C 2.158 179.043 176.870 0.024 0.000 1.085 87 L CA 1.461 56.295 54.840 -0.010 0.000 0.755 87 L CB -0.324 41.756 42.059 0.036 0.000 0.904 87 L HN 0.123 nan 8.230 nan 0.000 0.435 88 R N -0.499 120.005 120.500 0.006 0.000 2.083 88 R HA -0.137 4.313 4.340 0.183 0.000 0.237 88 R C 2.250 178.610 176.300 0.100 0.000 1.137 88 R CA 1.998 58.124 56.100 0.043 0.000 0.951 88 R CB -0.541 29.603 30.300 -0.259 0.000 0.851 88 R HN 0.411 nan 8.270 nan 0.000 0.434 89 I N 0.471 120.917 120.570 -0.208 0.000 2.315 89 I HA -0.244 4.036 4.170 0.183 0.000 0.248 89 I C 2.256 178.440 176.117 0.112 0.000 1.117 89 I CA 0.600 61.676 61.300 -0.374 0.000 1.404 89 I CB -0.203 37.483 38.000 -0.523 0.000 1.071 89 I HN 0.108 nan 8.210 nan 0.000 0.419 90 L N 0.547 121.813 121.223 0.072 0.000 2.046 90 L HA -0.225 4.225 4.340 0.183 0.000 0.208 90 L C 2.474 179.410 176.870 0.110 0.000 1.077 90 L CA 1.850 56.745 54.840 0.092 0.000 0.747 90 L CB -0.692 41.341 42.059 -0.042 0.000 0.896 90 L HN 0.309 nan 8.230 nan 0.000 0.432 91 C N -1.993 117.378 119.300 0.117 0.000 2.435 91 C HA -0.155 4.414 4.460 0.183 0.000 0.279 91 C C 2.572 177.668 174.990 0.176 0.000 1.321 91 C CA 0.469 59.569 59.018 0.135 0.000 1.752 91 C CB -1.041 26.821 27.740 0.203 0.000 1.959 91 C HN 0.660 nan 8.230 nan 0.000 0.500 92 Y N 0.855 121.229 120.300 0.124 0.000 2.097 92 Y HA -0.208 4.450 4.550 0.180 0.000 0.282 92 Y C 2.020 177.866 175.900 -0.090 0.000 1.152 92 Y CA 1.853 59.972 58.100 0.032 0.000 1.136 92 Y CB -0.622 37.925 38.460 0.145 0.000 0.975 92 Y HN 0.318 nan 8.280 nan 0.000 0.498 93 F N -0.124 119.958 119.950 0.220 0.000 2.259 93 F HA -0.056 4.586 4.527 0.192 0.000 0.298 93 F C 2.419 178.237 175.800 0.030 0.000 1.088 93 F CA 1.393 59.444 58.000 0.084 0.000 1.358 93 F CB -0.484 38.599 39.000 0.139 0.000 1.040 93 F HN -0.113 nan 8.300 nan 0.000 0.505 94 R N -0.010 120.580 120.500 0.149 0.000 2.115 94 R HA -0.075 4.375 4.340 0.183 0.000 0.230 94 R C 2.412 178.732 176.300 0.033 0.000 1.111 94 R CA 1.015 57.160 56.100 0.075 0.000 0.976 94 R CB -0.600 29.733 30.300 0.054 0.000 0.870 94 R HN 0.266 nan 8.270 nan 0.000 0.445 95 A N 0.994 123.806 122.820 -0.014 0.000 1.898 95 A HA -0.122 4.308 4.320 0.183 0.000 0.216 95 A C 2.089 179.672 177.584 -0.002 0.000 1.181 95 A CA 1.121 53.102 52.037 -0.094 0.000 0.620 95 A CB -0.357 18.469 19.000 -0.291 0.000 0.819 95 A HN 0.171 nan 8.150 nan 0.000 0.442 96 I N -0.381 120.208 120.570 0.032 0.000 2.202 96 I HA -0.245 4.035 4.170 0.183 0.000 0.242 96 I C 2.971 179.117 176.117 0.047 0.000 1.091 96 I CA 1.003 62.330 61.300 0.044 0.000 1.368 96 I CB -0.270 37.692 38.000 -0.064 0.000 1.058 96 I HN 0.351 nan 8.210 nan 0.000 0.410 97 A N 0.660 123.511 122.820 0.053 0.000 1.902 97 A HA -0.168 4.261 4.320 0.183 0.000 0.217 97 A C 2.518 180.108 177.584 0.010 0.000 1.181 97 A CA 1.834 53.891 52.037 0.034 0.000 0.623 97 A CB -0.870 18.145 19.000 0.024 0.000 0.818 97 A HN 0.429 nan 8.150 nan 0.000 0.443 98 A N -0.469 122.356 122.820 0.008 0.000 1.933 98 A HA -0.012 4.418 4.320 0.183 0.000 0.218 98 A C 2.149 179.732 177.584 -0.002 0.000 1.175 98 A CA 1.487 53.522 52.037 -0.003 0.000 0.628 98 A CB -0.534 18.460 19.000 -0.009 0.000 0.814 98 A HN 0.471 nan 8.150 nan 0.000 0.444 99 L N -0.682 120.547 121.223 0.010 0.000 2.072 99 L HA -0.117 4.332 4.340 0.183 0.000 0.205 99 L C 2.416 179.294 176.870 0.014 0.000 1.079 99 L CA 0.995 55.845 54.840 0.017 0.000 0.752 99 L CB -0.440 41.647 42.059 0.047 0.000 0.906 99 L HN 0.358 nan 8.230 nan 0.000 0.436 100 I N -0.191 120.389 120.570 0.018 0.000 2.163 100 I HA -0.331 3.948 4.170 0.183 0.000 0.243 100 I C 2.611 178.732 176.117 0.006 0.000 1.085 100 I CA 1.563 62.873 61.300 0.016 0.000 1.347 100 I CB -0.267 37.747 38.000 0.025 0.000 1.044 100 I HN 0.333 nan 8.210 nan 0.000 0.408 101 E N 1.228 121.426 120.200 -0.003 0.000 2.077 101 E HA -0.239 4.220 4.350 0.183 0.000 0.193 101 E C 2.194 178.789 176.600 -0.008 0.000 0.989 101 E CA 1.239 57.632 56.400 -0.011 0.000 0.800 101 E CB 0.121 29.808 29.700 -0.022 0.000 0.746 101 E HN 0.343 nan 8.360 nan 0.000 0.452 102 K N 0.080 120.476 120.400 -0.007 0.000 2.057 102 K HA -0.146 4.284 4.320 0.183 0.000 0.207 102 K C 2.027 178.624 176.600 -0.004 0.000 1.049 102 K CA 1.288 57.571 56.287 -0.007 0.000 0.931 102 K CB 0.036 32.531 32.500 -0.008 0.000 0.714 102 K HN 0.138 nan 8.250 nan 0.000 0.440 103 E N -0.467 119.732 120.200 -0.001 0.000 2.318 103 E HA -0.055 4.404 4.350 0.183 0.000 0.193 103 E C 1.765 178.365 176.600 0.000 0.000 0.998 103 E CA 1.245 57.645 56.400 -0.000 0.000 0.859 103 E CB 0.494 30.195 29.700 0.002 0.000 0.812 103 E HN 0.452 nan 8.360 nan 0.000 0.492 104 T N -4.190 110.365 114.554 0.002 0.000 2.971 104 T HA 0.316 4.776 4.350 0.183 0.000 0.252 104 T C 1.567 176.268 174.700 0.002 0.000 1.022 104 T CA 0.753 62.856 62.100 0.004 0.000 0.980 104 T CB 0.835 69.709 68.868 0.010 0.000 1.044 104 T HN 0.169 nan 8.240 nan 0.000 0.501 105 G N 1.296 110.095 108.800 -0.002 0.000 2.205 105 G HA2 -0.218 3.852 3.960 0.183 0.000 0.261 105 G HA3 -0.218 3.852 3.960 0.183 0.000 0.261 105 G C -0.091 174.805 174.900 -0.006 0.000 0.980 105 G CA 0.170 45.267 45.100 -0.004 0.000 0.632 105 G HN 0.764 nan 8.290 nan 0.000 0.533 106 L N 2.090 123.311 121.223 -0.004 0.000 2.369 106 L HA 0.598 5.048 4.340 0.183 0.000 0.279 106 L C 0.766 177.618 176.870 -0.030 0.000 1.108 106 L CA -0.436 54.400 54.840 -0.007 0.000 0.852 106 L CB 0.451 42.514 42.059 0.007 0.000 1.169 106 L HN 0.191 nan 8.230 nan 0.000 0.452 107 L N 5.474 126.672 121.223 -0.043 0.000 2.462 107 L HA 0.142 4.592 4.340 0.183 0.000 0.272 107 L C -0.225 176.568 176.870 -0.128 0.000 1.166 107 L CA 0.042 54.839 54.840 -0.073 0.000 0.880 107 L CB 0.237 42.255 42.059 -0.069 0.000 1.142 107 L HN 0.671 nan 8.230 nan 0.000 0.473 108 C N 3.006 122.213 119.300 -0.156 0.000 2.507 108 C HA 0.528 5.097 4.460 0.183 0.000 0.319 108 C C 0.030 174.807 174.990 -0.355 0.000 1.208 108 C CA -0.668 58.208 59.018 -0.238 0.000 1.619 108 C CB 1.856 29.523 27.740 -0.121 0.000 2.230 108 C HN 0.730 nan 8.230 nan 0.000 0.492 109 Q N 0.921 120.315 119.800 -0.677 0.000 2.348 109 Q HA 0.796 5.246 4.340 0.183 0.000 0.271 109 Q C -1.384 174.238 176.000 -0.630 0.000 1.067 109 Q CA -0.632 54.708 55.803 -0.772 0.000 0.839 109 Q CB 2.444 30.459 28.738 -1.206 0.000 1.354 109 Q HN 0.538 nan 8.270 nan 0.000 0.447 110 V N 1.528 121.286 119.914 -0.260 0.000 2.656 110 V HA 0.547 4.777 4.120 0.183 0.000 0.307 110 V C -0.784 175.406 176.094 0.160 0.000 1.051 110 V CA -0.708 61.608 62.300 0.027 0.000 0.893 110 V CB 1.989 33.845 31.823 0.054 0.000 0.999 110 V HN 0.497 nan 8.190 nan 0.000 0.426 111 V N 4.644 124.719 119.914 0.268 0.000 2.709 111 V HA 0.545 4.775 4.120 0.183 0.000 0.308 111 V C -0.673 175.461 176.094 0.066 0.000 1.062 111 V CA -0.598 61.806 62.300 0.173 0.000 0.901 111 V CB 2.483 34.434 31.823 0.213 0.000 1.003 111 V HN 0.603 nan 8.190 nan 0.000 0.425 112 V N 3.368 123.299 119.914 0.030 0.000 2.350 112 V HA 0.439 4.668 4.120 0.183 0.000 0.285 112 V C -0.802 175.287 176.094 -0.009 0.000 1.014 112 V CA -0.435 61.854 62.300 -0.020 0.000 0.831 112 V CB 1.623 33.434 31.823 -0.020 0.000 1.000 112 V HN 0.944 nan 8.190 nan 0.000 0.433 113 D N 4.979 125.379 120.400 0.001 0.000 2.381 113 D HA 0.655 5.404 4.640 0.183 0.000 0.235 113 D C -0.888 175.402 176.300 -0.016 0.000 1.068 113 D CA -0.084 53.926 54.000 0.016 0.000 0.832 113 D CB 1.193 42.028 40.800 0.059 0.000 1.101 113 D HN 0.393 nan 8.370 nan 0.000 0.515 114 L N 3.328 124.539 121.223 -0.021 0.000 2.381 114 L HA 0.496 4.945 4.340 0.183 0.000 0.268 114 L C 0.254 177.137 176.870 0.021 0.000 0.997 114 L CA -1.215 53.604 54.840 -0.035 0.000 0.818 114 L CB 1.773 43.789 42.059 -0.072 0.000 1.310 114 L HN 0.441 nan 8.230 nan 0.000 0.416 115 N N -0.417 118.315 118.700 0.054 0.000 2.448 115 N HA 0.053 4.902 4.740 0.183 0.000 0.274 115 N C 0.763 176.328 175.510 0.092 0.000 1.239 115 N CA -0.206 52.904 53.050 0.099 0.000 0.982 115 N CB 0.139 38.706 38.487 0.134 0.000 1.199 115 N HN 0.720 nan 8.380 nan 0.000 0.576 116 H N -2.056 117.065 119.070 0.086 0.000 2.489 116 H HA 0.011 4.678 4.556 0.184 0.000 0.295 116 H C 0.429 175.853 175.328 0.160 0.000 1.082 116 H CA 1.663 57.772 56.048 0.102 0.000 1.295 116 H CB -0.155 29.651 29.762 0.072 0.000 1.380 116 H HN 0.746 nan 8.280 nan 0.000 0.548 117 E N 0.237 120.142 120.200 -0.493 0.000 2.502 117 E HA 0.114 4.573 4.350 0.183 0.000 0.194 117 E C 1.240 177.872 176.600 0.053 0.000 1.062 117 E CA 0.252 56.478 56.400 -0.290 0.000 0.867 117 E CB 0.338 29.838 29.700 -0.332 0.000 0.888 117 E HN 0.756 nan 8.360 nan 0.000 0.510 118 G N 1.484 110.389 108.800 0.176 0.000 2.136 118 G HA2 -0.308 3.762 3.960 0.183 0.000 0.242 118 G HA3 -0.308 3.762 3.960 0.183 0.000 0.242 118 G C -0.271 174.691 174.900 0.105 0.000 0.989 118 G CA 0.127 45.348 45.100 0.201 0.000 0.682 118 G HN 0.326 nan 8.290 nan 0.000 0.522 119 F N 0.788 120.697 119.950 -0.069 0.000 2.508 119 F HA 0.742 5.341 4.527 0.120 0.000 0.325 119 F C 0.721 176.436 175.800 -0.141 0.000 1.090 119 F CA 0.934 58.862 58.000 -0.120 0.000 0.945 119 F CB 1.804 40.721 39.000 -0.137 0.000 1.156 119 F HN 0.623 nan 8.300 nan 0.000 0.463 120 G N 3.219 111.246 108.800 -1.288 0.000 2.566 120 G HA2 0.181 4.250 3.960 0.183 0.000 0.138 120 G HA3 0.181 4.250 3.960 0.183 0.000 0.138 120 G C -2.298 171.974 174.900 -1.046 0.000 1.133 120 G CA -0.798 43.771 45.100 -0.884 0.000 1.037 120 G HN 0.648 nan 8.290 nan 0.000 0.491 121 W N 0.260 121.355 121.300 -0.341 0.000 3.127 121 W HA 0.719 5.407 4.660 0.047 0.000 0.330 121 W C -0.128 176.218 176.519 -0.288 0.000 1.187 121 W CA -0.299 56.875 57.345 -0.284 0.000 1.198 121 W CB 2.572 31.906 29.460 -0.211 0.000 1.408 121 W HN 0.835 nan 8.180 nan 0.000 0.529 122 A N 3.655 126.415 122.820 -0.101 0.000 2.287 122 A HA 0.897 5.327 4.320 0.183 0.000 0.317 122 A C -1.363 176.089 177.584 -0.219 0.000 1.220 122 A CA -0.568 51.212 52.037 -0.428 0.000 0.835 122 A CB 0.487 18.636 19.000 -1.418 0.000 1.180 122 A HN 0.656 nan 8.150 nan 0.000 0.500 123 L N 3.055 124.228 121.223 -0.083 0.000 2.356 123 L HA 0.636 5.086 4.340 0.183 0.000 0.277 123 L C -0.978 176.022 176.870 0.217 0.000 0.996 123 L CA -0.924 53.950 54.840 0.056 0.000 0.822 123 L CB 2.069 44.143 42.059 0.024 0.000 1.256 123 L HN 0.398 nan 8.230 nan 0.000 0.413 124 V N 1.942 122.002 119.914 0.242 0.000 2.487 124 V HA 0.526 4.755 4.120 0.183 0.000 0.298 124 V C -1.010 175.292 176.094 0.345 0.000 1.028 124 V CA -0.508 61.944 62.300 0.254 0.000 0.860 124 V CB 1.543 33.465 31.823 0.165 0.000 0.991 124 V HN 0.849 nan 8.190 nan 0.000 0.427 125 W N 2.882 124.184 121.300 0.003 0.000 3.033 125 W HA 0.923 5.699 4.660 0.192 0.000 0.336 125 W C -0.264 176.260 176.519 0.008 0.000 1.173 125 W CA -1.013 56.330 57.345 -0.003 0.000 1.185 125 W CB 1.942 31.387 29.460 -0.026 0.000 1.425 125 W HN 0.815 nan 8.180 nan 0.000 0.536 126 G N 1.284 110.134 108.800 0.084 0.000 2.719 126 G HA2 0.580 4.650 3.960 0.183 0.000 0.298 126 G HA3 0.580 4.650 3.960 0.183 0.000 0.298 126 G C 0.199 175.156 174.900 0.095 0.000 1.433 126 G CA 0.051 45.133 45.100 -0.030 0.000 1.034 126 G HN 1.778 nan 8.290 nan 0.000 0.517 127 G N 1.695 110.544 108.800 0.082 0.000 2.591 127 G HA2 -0.308 3.762 3.960 0.183 0.000 0.298 127 G HA3 -0.308 3.762 3.960 0.183 0.000 0.298 127 G C 0.666 175.683 174.900 0.195 0.000 1.195 127 G CA 0.739 45.907 45.100 0.113 0.000 0.989 127 G HN 0.926 nan 8.290 nan 0.000 0.551 128 K N -0.197 120.281 120.400 0.129 0.000 2.618 128 K HA 0.446 4.875 4.320 0.183 0.000 0.207 128 K C -0.264 176.376 176.600 0.066 0.000 1.058 128 K CA -0.397 55.949 56.287 0.099 0.000 1.086 128 K CB 0.691 33.208 32.500 0.028 0.000 0.827 128 K HN 0.282 nan 8.250 nan 0.000 0.481 129 L N 1.756 123.049 121.223 0.116 0.000 2.272 129 L HA 0.345 4.795 4.340 0.183 0.000 0.289 129 L C -0.415 176.537 176.870 0.137 0.000 1.032 129 L CA -0.433 54.457 54.840 0.083 0.000 0.810 129 L CB 0.939 43.062 42.059 0.106 0.000 1.205 129 L HN 0.068 nan 8.230 nan 0.000 0.422 130 M N 6.708 126.351 119.600 0.071 0.000 2.341 130 M HA 0.107 4.697 4.480 0.183 0.000 0.336 130 M C 1.100 177.465 176.300 0.109 0.000 1.489 130 M CA -0.006 55.351 55.300 0.095 0.000 1.278 130 M CB 0.498 33.095 32.600 -0.005 0.000 1.657 130 M HN 0.636 nan 8.290 nan 0.000 0.455 131 V N 2.294 122.295 119.914 0.145 0.000 3.052 131 V HA 0.185 4.415 4.120 0.183 0.000 0.254 131 V C 0.654 176.827 176.094 0.131 0.000 1.100 131 V CA 0.429 62.807 62.300 0.130 0.000 1.112 131 V CB 0.158 32.050 31.823 0.114 0.000 0.738 131 V HN 0.489 nan 8.190 nan 0.000 0.469 132 V N 1.432 121.431 119.914 0.143 0.000 2.686 132 V HA 0.695 4.925 4.120 0.183 0.000 0.306 132 V C -0.549 175.614 176.094 0.115 0.000 1.065 132 V CA 0.334 62.725 62.300 0.153 0.000 0.894 132 V CB 2.091 34.039 31.823 0.208 0.000 1.004 132 V HN 0.498 nan 8.190 nan 0.000 0.424 133 S N 3.501 119.273 115.700 0.119 0.000 2.312 133 S HA 0.522 5.101 4.470 0.183 0.000 0.173 133 S C -0.729 174.033 174.600 0.270 0.000 1.488 133 S CA -0.788 57.477 58.200 0.109 0.000 1.239 133 S CB 0.639 63.831 63.200 -0.013 0.000 1.215 133 S HN 0.739 nan 8.310 nan 0.000 0.438 134 R N 1.467 122.119 120.500 0.253 0.000 2.295 134 R HA 0.525 4.975 4.340 0.183 0.000 0.324 134 R C -0.274 176.076 176.300 0.083 0.000 0.968 134 R CA -0.151 56.067 56.100 0.197 0.000 0.837 134 R CB 1.181 31.569 30.300 0.146 0.000 1.133 134 R HN 0.543 nan 8.270 nan 0.000 0.450 135 S N 5.069 120.675 115.700 -0.156 0.000 2.510 135 S HA 0.253 4.832 4.470 0.183 0.000 0.279 135 S C -0.209 174.134 174.600 -0.427 0.000 1.284 135 S CA -0.494 57.275 58.200 -0.719 0.000 1.059 135 S CB 0.163 62.991 63.200 -0.619 0.000 0.901 135 S HN 0.484 nan 8.310 nan 0.000 0.491 136 L N 6.573 127.453 121.223 -0.572 0.000 2.307 136 L HA 0.679 5.128 4.340 0.183 0.000 0.284 136 L C 0.299 176.946 176.870 -0.373 0.000 1.023 136 L CA -0.747 53.894 54.840 -0.332 0.000 0.810 136 L CB 1.347 43.248 42.059 -0.264 0.000 1.231 136 L HN 0.705 nan 8.230 nan 0.000 0.423 137 R N 0.795 121.232 120.500 -0.105 0.000 2.771 137 R HA 0.472 4.921 4.340 0.183 0.000 0.274 137 R C -1.190 175.146 176.300 0.060 0.000 0.987 137 R CA -0.808 55.319 56.100 0.045 0.000 0.908 137 R CB 1.633 32.011 30.300 0.130 0.000 1.213 137 R HN 0.526 nan 8.270 nan 0.000 0.468 138 D N 0.822 121.280 120.400 0.096 0.000 2.708 138 D HA -0.216 4.534 4.640 0.183 0.000 0.236 138 D C 0.921 177.313 176.300 0.154 0.000 1.146 138 D CA 1.249 55.308 54.000 0.098 0.000 0.662 138 D CB -1.116 39.707 40.800 0.038 0.000 1.059 138 D HN 0.755 nan 8.370 nan 0.000 0.428 139 A N -0.504 122.419 122.820 0.171 0.000 2.019 139 A HA -0.214 4.216 4.320 0.183 0.000 0.219 139 A C 1.700 179.352 177.584 0.113 0.000 1.164 139 A CA 1.638 53.734 52.037 0.099 0.000 0.644 139 A CB -0.450 18.537 19.000 -0.022 0.000 0.805 139 A HN 0.498 nan 8.150 nan 0.000 0.449 140 H N -0.151 118.933 119.070 0.023 0.000 2.422 140 H HA -0.064 4.600 4.556 0.179 0.000 0.298 140 H C 1.702 177.050 175.328 0.032 0.000 1.098 140 H CA 1.569 57.631 56.048 0.023 0.000 1.315 140 H CB -0.160 29.609 29.762 0.011 0.000 1.382 140 H HN 0.478 nan 8.280 nan 0.000 0.523 141 R N 0.129 120.725 120.500 0.159 0.000 2.335 141 R HA 0.057 4.506 4.340 0.183 0.000 0.223 141 R C -0.234 176.070 176.300 0.006 0.000 0.940 141 R CA -0.409 55.724 56.100 0.056 0.000 1.086 141 R CB -0.239 30.069 30.300 0.014 0.000 1.073 141 R HN 0.124 nan 8.270 nan 0.000 0.504 142 F N 1.486 121.377 119.950 -0.098 0.000 2.623 142 F HA 0.155 4.790 4.527 0.181 0.000 0.383 142 F C 0.863 176.530 175.800 -0.221 0.000 1.077 142 F CA 1.382 59.274 58.000 -0.179 0.000 1.268 142 F CB 0.407 39.334 39.000 -0.121 0.000 1.053 142 F HN 0.205 nan 8.300 nan 0.000 0.571 143 G N 4.307 112.421 108.800 -1.144 0.000 2.336 143 G HA2 0.366 4.436 3.960 0.183 0.000 0.300 143 G HA3 0.366 4.436 3.960 0.183 0.000 0.300 143 G C -2.128 172.145 174.900 -1.045 0.000 1.375 143 G CA -1.127 43.498 45.100 -0.792 0.000 0.885 143 G HN 0.576 nan 8.290 nan 0.000 0.599 144 F N -0.166 119.642 119.950 -0.236 0.000 2.588 144 F HA 0.434 5.071 4.527 0.183 0.000 0.310 144 F C 0.746 176.495 175.800 -0.084 0.000 1.082 144 F CA -0.843 57.061 58.000 -0.160 0.000 0.929 144 F CB 2.301 41.220 39.000 -0.135 0.000 1.254 144 F HN 0.394 nan 8.300 nan 0.000 0.455 145 D N 0.231 120.683 120.400 0.087 0.000 2.149 145 D HA -0.064 4.685 4.640 0.183 0.000 0.198 145 D C 0.852 177.190 176.300 0.064 0.000 0.990 145 D CA 1.753 55.782 54.000 0.049 0.000 0.839 145 D CB -0.027 40.790 40.800 0.029 0.000 0.948 145 D HN 0.610 nan 8.370 nan 0.000 0.460 146 T N -4.080 110.527 114.554 0.089 0.000 2.821 146 T HA 0.393 4.853 4.350 0.183 0.000 0.306 146 T C 1.027 175.758 174.700 0.052 0.000 1.313 146 T CA -0.804 61.331 62.100 0.059 0.000 1.012 146 T CB 1.010 69.900 68.868 0.037 0.000 1.298 146 T HN -0.156 nan 8.240 nan 0.000 0.502 147 L N 0.405 121.646 121.223 0.030 0.000 2.042 147 L HA -0.112 4.337 4.340 0.183 0.000 0.210 147 L C 2.707 179.568 176.870 -0.015 0.000 1.076 147 L CA 1.694 56.537 54.840 0.004 0.000 0.749 147 L CB -0.562 41.500 42.059 0.005 0.000 0.893 147 L HN 0.766 nan 8.230 nan 0.000 0.432 148 E N 0.094 120.292 120.200 -0.003 0.000 2.085 148 E HA -0.227 4.233 4.350 0.183 0.000 0.194 148 E C 2.165 178.752 176.600 -0.021 0.000 0.994 148 E CA 1.307 57.702 56.400 -0.009 0.000 0.801 148 E CB -0.068 29.633 29.700 0.001 0.000 0.743 148 E HN 0.353 nan 8.360 nan 0.000 0.453 149 K N -0.052 120.350 120.400 0.002 0.000 2.097 149 K HA -0.093 4.336 4.320 0.183 0.000 0.205 149 K C 2.126 178.674 176.600 -0.087 0.000 1.050 149 K CA 0.790 57.092 56.287 0.024 0.000 0.938 149 K CB -0.212 32.358 32.500 0.117 0.000 0.718 149 K HN 0.062 nan 8.250 nan 0.000 0.442 150 L N 2.156 123.237 121.223 -0.237 0.000 2.012 150 L HA -0.219 4.231 4.340 0.183 0.000 0.210 150 L C 1.901 178.561 176.870 -0.350 0.000 1.073 150 L CA 1.927 56.337 54.840 -0.716 0.000 0.748 150 L CB -0.770 40.999 42.059 -0.483 0.000 0.891 150 L HN 0.129 nan 8.230 nan 0.000 0.431 151 N N -0.721 117.899 118.700 -0.133 0.000 2.142 151 N HA -0.192 4.658 4.740 0.183 0.000 0.186 151 N C 1.514 176.917 175.510 -0.179 0.000 1.023 151 N CA 1.705 54.742 53.050 -0.022 0.000 0.852 151 N CB -0.186 38.316 38.487 0.024 0.000 0.998 151 N HN 0.418 nan 8.380 nan 0.000 0.424 152 D N 0.026 120.342 120.400 -0.140 0.000 2.123 152 D HA -0.100 4.650 4.640 0.183 0.000 0.200 152 D C 1.866 178.063 176.300 -0.173 0.000 0.976 152 D CA 0.883 54.809 54.000 -0.124 0.000 0.831 152 D CB -0.292 40.473 40.800 -0.059 0.000 0.974 152 D HN 0.495 nan 8.370 nan 0.000 0.469 153 Q N 0.114 119.815 119.800 -0.165 0.000 2.079 153 Q HA -0.028 4.422 4.340 0.183 0.000 0.200 153 Q C 2.291 178.119 176.000 -0.286 0.000 0.974 153 Q CA 1.326 57.068 55.803 -0.102 0.000 0.840 153 Q CB -0.248 28.556 28.738 0.110 0.000 0.898 153 Q HN 0.269 nan 8.270 nan 0.000 0.430 154 G N 0.215 108.589 108.800 -0.710 0.000 2.408 154 G HA2 -0.225 3.845 3.960 0.183 0.000 0.217 154 G HA3 -0.225 3.845 3.960 0.183 0.000 0.217 154 G C 1.375 175.559 174.900 -1.193 0.000 1.150 154 G CA 1.245 45.396 45.100 -1.582 0.000 0.776 154 G HN 0.245 nan 8.290 nan 0.000 0.542 155 T N 0.382 114.430 114.554 -0.843 0.000 2.708 155 T HA -0.089 4.371 4.350 0.183 0.000 0.266 155 T C 2.227 176.798 174.700 -0.215 0.000 1.037 155 T CA 1.527 63.413 62.100 -0.356 0.000 1.146 155 T CB -0.150 68.608 68.868 -0.184 0.000 0.865 155 T HN 0.361 nan 8.240 nan 0.000 0.435 156 K N 0.664 120.951 120.400 -0.189 0.000 2.032 156 K HA -0.049 4.381 4.320 0.183 0.000 0.209 156 K C 2.231 178.788 176.600 -0.071 0.000 1.048 156 K CA 1.196 57.427 56.287 -0.093 0.000 0.927 156 K CB -0.315 32.151 32.500 -0.057 0.000 0.712 156 K HN 0.276 nan 8.250 nan 0.000 0.441 157 L N 0.188 121.351 121.223 -0.100 0.000 2.093 157 L HA -0.148 4.302 4.340 0.183 0.000 0.208 157 L C 2.586 179.437 176.870 -0.031 0.000 1.085 157 L CA 1.133 55.955 54.840 -0.030 0.000 0.755 157 L CB -0.481 41.577 42.059 -0.001 0.000 0.904 157 L HN 0.291 nan 8.230 nan 0.000 0.435 158 A N 0.582 123.346 122.820 -0.093 0.000 1.873 158 A HA -0.226 4.204 4.320 0.183 0.000 0.215 158 A C 1.993 179.570 177.584 -0.013 0.000 1.186 158 A CA 2.061 54.075 52.037 -0.038 0.000 0.616 158 A CB -0.839 18.140 19.000 -0.035 0.000 0.823 158 A HN 0.511 nan 8.150 nan 0.000 0.442 159 N N 0.369 119.051 118.700 -0.029 0.000 2.061 159 N HA -0.160 4.690 4.740 0.183 0.000 0.193 159 N C 1.906 177.418 175.510 0.004 0.000 1.030 159 N CA 1.366 54.408 53.050 -0.013 0.000 0.856 159 N CB -0.292 38.183 38.487 -0.021 0.000 1.023 159 N HN 0.505 nan 8.380 nan 0.000 0.424 160 A N 0.713 123.540 122.820 0.012 0.000 1.930 160 A HA 0.009 4.439 4.320 0.183 0.000 0.217 160 A C 2.370 179.985 177.584 0.051 0.000 1.175 160 A CA 1.663 53.720 52.037 0.034 0.000 0.627 160 A CB -1.121 17.907 19.000 0.047 0.000 0.815 160 A HN 0.407 nan 8.150 nan 0.000 0.443 161 G N 0.173 109.006 108.800 0.054 0.000 2.418 161 G HA2 -0.187 3.882 3.960 0.183 0.000 0.217 161 G HA3 -0.187 3.882 3.960 0.183 0.000 0.217 161 G C 1.507 176.441 174.900 0.056 0.000 1.158 161 G CA 1.112 46.253 45.100 0.069 0.000 0.771 161 G HN 0.470 nan 8.290 nan 0.000 0.545 162 I N 0.592 121.182 120.570 0.034 0.000 2.163 162 I HA -0.189 4.090 4.170 0.183 0.000 0.243 162 I C 2.765 178.891 176.117 0.016 0.000 1.085 162 I CA 1.397 62.710 61.300 0.022 0.000 1.347 162 I CB -0.238 37.768 38.000 0.011 0.000 1.044 162 I HN 0.245 nan 8.210 nan 0.000 0.408 163 E N 0.552 120.759 120.200 0.012 0.000 2.118 163 E HA -0.216 4.244 4.350 0.183 0.000 0.195 163 E C 2.311 178.903 176.600 -0.014 0.000 0.992 163 E CA 1.125 57.519 56.400 -0.009 0.000 0.804 163 E CB -0.112 29.584 29.700 -0.006 0.000 0.741 163 E HN 0.478 nan 8.360 nan 0.000 0.458 164 L N 0.284 121.535 121.223 0.046 0.000 2.056 164 L HA -0.174 4.276 4.340 0.183 0.000 0.207 164 L C 2.432 179.376 176.870 0.123 0.000 1.078 164 L CA 0.704 55.617 54.840 0.120 0.000 0.749 164 L CB -0.330 41.852 42.059 0.204 0.000 0.901 164 L HN 0.059 nan 8.230 nan 0.000 0.433 165 V N -0.012 119.957 119.914 0.091 0.000 2.343 165 V HA -0.269 3.960 4.120 0.183 0.000 0.247 165 V C 2.163 178.275 176.094 0.030 0.000 1.051 165 V CA 1.757 64.106 62.300 0.082 0.000 1.036 165 V CB -0.721 31.134 31.823 0.055 0.000 0.654 165 V HN 0.490 nan 8.190 nan 0.000 0.451 166 N N 0.185 118.877 118.700 -0.014 0.000 2.244 166 N HA -0.155 4.695 4.740 0.183 0.000 0.183 166 N C 1.846 177.286 175.510 -0.116 0.000 1.016 166 N CA 1.290 54.311 53.050 -0.048 0.000 0.866 166 N CB -0.227 38.230 38.487 -0.050 0.000 0.980 166 N HN 0.535 nan 8.380 nan 0.000 0.430 167 K N -0.664 119.603 120.400 -0.222 0.000 2.243 167 K HA 0.050 4.479 4.320 0.183 0.000 0.201 167 K C -0.329 175.912 176.600 -0.598 0.000 1.051 167 K CA 0.700 56.679 56.287 -0.514 0.000 0.970 167 K CB 0.210 32.238 32.500 -0.787 0.000 0.755 167 K HN -0.040 nan 8.250 nan 0.000 0.465 168 F N 0.630 120.588 119.950 0.015 0.000 2.623 168 F HA 0.305 4.944 4.527 0.185 0.000 0.361 168 F C -2.070 173.739 175.800 0.016 0.000 1.469 168 F CA -2.391 55.619 58.000 0.015 0.000 1.126 168 F CB 1.470 40.481 39.000 0.018 0.000 1.221 168 F HN -0.039 nan 8.300 nan 0.000 0.536 169 P HA -0.205 nan 4.420 nan 0.000 0.222 169 P C 1.351 178.707 177.300 0.093 0.000 1.147 169 P CA 1.421 64.576 63.100 0.091 0.000 0.790 169 P CB 0.236 31.966 31.700 0.049 0.000 0.780 170 E N 0.544 120.811 120.200 0.112 0.000 2.268 170 E HA -0.068 4.391 4.350 0.183 0.000 0.195 170 E C 1.590 178.234 176.600 0.072 0.000 0.995 170 E CA 1.075 57.526 56.400 0.084 0.000 0.836 170 E CB -1.088 28.662 29.700 0.084 0.000 0.763 170 E HN 0.155 nan 8.360 nan 0.000 0.491 171 V N 1.180 121.151 119.914 0.094 0.000 2.795 171 V HA 0.123 4.353 4.120 0.183 0.000 0.243 171 V C 2.611 178.747 176.094 0.070 0.000 1.069 171 V CA 0.983 63.317 62.300 0.057 0.000 1.089 171 V CB -0.371 31.461 31.823 0.016 0.000 0.756 171 V HN 0.353 nan 8.190 nan 0.000 0.471 172 A N 1.871 124.748 122.820 0.094 0.000 2.019 172 A HA -0.210 4.220 4.320 0.183 0.000 0.219 172 A C 2.239 179.859 177.584 0.060 0.000 1.164 172 A CA 1.856 53.942 52.037 0.082 0.000 0.644 172 A CB -0.481 18.568 19.000 0.082 0.000 0.805 172 A HN 0.701 nan 8.150 nan 0.000 0.449 173 R N -0.622 119.909 120.500 0.053 0.000 2.310 173 R HA 0.326 4.776 4.340 0.183 0.000 0.202 173 R C 0.168 176.490 176.300 0.037 0.000 0.933 173 R CA -0.210 55.913 56.100 0.039 0.000 1.054 173 R CB -0.526 29.795 30.300 0.034 0.000 0.985 173 R HN 0.403 nan 8.270 nan 0.000 0.489 174 L N 0.000 121.249 121.223 0.043 0.000 2.949 174 L HA 0.000 4.450 4.340 0.183 0.000 0.249 174 L CA 0.000 54.863 54.840 0.039 0.000 0.813 174 L CB 0.000 42.080 42.059 0.035 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502