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 2qz7_1_B DATA FIRST_RESID 20 DATA SEQUENCE GLKRVDVRLK WDPSPWDRPP HHLDIIATTY AADAPHGRPV YVVQFDKRSP DATA SEQUENCE DGTINXSRHS RTGQGFGFVE EXTFELDRLS PSIARVIVGV AIHQDNGHKT DATA SEQUENCE FDDVSNTGVV VAEGYRELLT DGFERVAGAT AATVAEFTRN ASGAWEFREA DATA SEQUENCE VRGFDSDPVL FATEXGSAP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 20 G C 0.000 174.980 174.900 0.133 0.000 0.946 20 G CA 0.000 45.172 45.100 0.120 0.000 0.502 21 L N 1.791 123.119 121.223 0.175 0.000 2.490 21 L HA 0.300 4.641 4.340 0.002 0.000 0.274 21 L C 1.311 178.227 176.870 0.075 0.000 1.201 21 L CA 0.213 55.120 54.840 0.111 0.000 0.869 21 L CB 1.140 43.262 42.059 0.104 0.000 1.123 21 L HN 0.453 nan 8.230 nan 0.000 0.484 22 K N 2.116 122.518 120.400 0.003 0.000 2.267 22 K HA 0.193 4.514 4.320 0.002 0.000 0.213 22 K C 0.565 177.108 176.600 -0.095 0.000 1.060 22 K CA -0.066 56.210 56.287 -0.018 0.000 0.935 22 K CB 0.391 32.894 32.500 0.005 0.000 1.096 22 K HN 0.385 nan 8.250 nan 0.000 0.468 23 R N 2.020 122.466 120.500 -0.091 0.000 2.472 23 R HA 0.208 4.550 4.340 0.002 0.000 0.294 23 R C -1.170 175.063 176.300 -0.112 0.000 1.243 23 R CA -0.294 55.749 56.100 -0.095 0.000 1.023 23 R CB 1.130 31.392 30.300 -0.063 0.000 1.157 23 R HN 0.061 nan 8.270 nan 0.000 0.530 24 V N 0.688 120.507 119.914 -0.158 0.000 2.850 24 V HA 0.681 4.802 4.120 0.002 0.000 0.315 24 V C -0.520 175.573 176.094 -0.001 0.000 1.064 24 V CA -0.684 61.519 62.300 -0.162 0.000 0.979 24 V CB 1.843 33.426 31.823 -0.401 0.000 1.039 24 V HN 0.791 nan 8.190 nan 0.000 0.452 25 D N 1.186 121.594 120.400 0.013 0.000 2.552 25 D HA 0.590 5.231 4.640 0.002 0.000 0.239 25 D C -1.380 174.988 176.300 0.114 0.000 1.139 25 D CA -0.618 53.449 54.000 0.113 0.000 0.914 25 D CB 2.268 43.071 40.800 0.005 0.000 1.461 25 D HN 0.513 nan 8.370 nan 0.000 0.462 26 V N 0.839 120.867 119.914 0.190 0.000 2.531 26 V HA 0.522 4.643 4.120 0.002 0.000 0.301 26 V C -0.089 176.042 176.094 0.063 0.000 1.034 26 V CA -0.697 61.698 62.300 0.157 0.000 0.865 26 V CB 1.572 33.586 31.823 0.318 0.000 0.995 26 V HN 0.447 nan 8.190 nan 0.000 0.424 27 R N 4.033 124.484 120.500 -0.083 0.000 2.670 27 R HA 0.726 5.067 4.340 0.002 0.000 0.289 27 R C -1.453 174.862 176.300 0.025 0.000 0.965 27 R CA -0.717 55.263 56.100 -0.200 0.000 0.899 27 R CB 2.431 32.229 30.300 -0.836 0.000 1.173 27 R HN 0.527 nan 8.270 nan 0.000 0.456 28 L N 3.408 124.837 121.223 0.344 0.000 2.408 28 L HA 0.556 4.898 4.340 0.002 0.000 0.268 28 L C -1.226 176.074 176.870 0.717 0.000 0.986 28 L CA -0.691 54.491 54.840 0.570 0.000 0.820 28 L CB 1.917 44.298 42.059 0.538 0.000 1.303 28 L HN 0.707 nan 8.230 nan 0.000 0.411 29 K N 3.196 124.004 120.400 0.679 0.000 2.385 29 K HA 0.768 5.089 4.320 0.002 0.000 0.248 29 K C -1.676 175.255 176.600 0.553 0.000 0.955 29 K CA -0.772 55.765 56.287 0.417 0.000 0.816 29 K CB 2.379 34.924 32.500 0.076 0.000 1.250 29 K HN 0.603 nan 8.250 nan 0.000 0.434 30 W N 0.202 121.583 121.300 0.135 0.000 3.161 30 W HA 0.403 5.064 4.660 0.002 0.000 0.314 30 W C -1.969 174.617 176.519 0.111 0.000 1.245 30 W CA -0.672 56.740 57.345 0.112 0.000 1.191 30 W CB 0.559 30.073 29.460 0.090 0.000 1.392 30 W HN 0.397 nan 8.180 nan 0.000 0.568 31 D N 2.279 122.798 120.400 0.200 0.000 2.277 31 D HA 0.432 5.073 4.640 0.002 0.000 0.250 31 D C -2.257 174.172 176.300 0.216 0.000 1.032 31 D CA -1.561 52.500 54.000 0.102 0.000 0.947 31 D CB 0.852 41.739 40.800 0.145 0.000 1.159 31 D HN -0.000 nan 8.370 nan 0.000 0.460 32 P HA -0.005 nan 4.420 nan 0.000 0.267 32 P C -0.022 177.348 177.300 0.116 0.000 1.201 32 P CA -0.055 63.119 63.100 0.122 0.000 0.775 32 P CB 0.388 32.110 31.700 0.037 0.000 0.854 33 S N 2.239 117.858 115.700 -0.134 0.000 2.587 33 S HA 0.251 4.723 4.470 0.002 0.000 0.260 33 S C -2.175 172.341 174.600 -0.139 0.000 1.353 33 S CA -0.895 57.028 58.200 -0.462 0.000 0.995 33 S CB -1.145 61.488 63.200 -0.944 0.000 0.912 33 S HN 0.263 nan 8.310 nan 0.000 0.568 34 P HA -0.030 nan 4.420 nan 0.000 0.266 34 P C 1.290 178.538 177.300 -0.087 0.000 1.193 34 P CA -0.408 62.664 63.100 -0.047 0.000 0.770 34 P CB 0.162 31.794 31.700 -0.113 0.000 0.836 35 W N 3.757 125.037 121.300 -0.034 0.000 2.308 35 W HA -0.197 4.464 4.660 0.002 0.000 0.301 35 W C 0.380 176.878 176.519 -0.034 0.000 1.220 35 W CA 1.911 59.237 57.345 -0.033 0.000 1.240 35 W CB -1.461 27.987 29.460 -0.021 0.000 1.142 35 W HN 0.343 nan 8.180 nan 0.000 0.521 36 D N 0.128 119.787 120.400 -1.235 0.000 2.325 36 D HA 0.058 4.699 4.640 0.002 0.000 0.234 36 D C 0.512 176.500 176.300 -0.519 0.000 1.122 36 D CA 0.177 53.501 54.000 -1.127 0.000 0.850 36 D CB -0.274 39.501 40.800 -1.709 0.000 0.921 36 D HN -0.073 nan 8.370 nan 0.000 0.513 37 R N 0.431 120.719 120.500 -0.354 0.000 2.854 37 R HA 0.528 4.870 4.340 0.002 0.000 0.271 37 R C -2.605 173.593 176.300 -0.170 0.000 0.996 37 R CA -2.036 53.925 56.100 -0.230 0.000 0.961 37 R CB 0.275 30.444 30.300 -0.217 0.000 1.182 37 R HN 0.008 nan 8.270 nan 0.000 0.479 38 P HA 0.159 nan 4.420 nan 0.000 0.269 38 P C -2.354 174.885 177.300 -0.102 0.000 1.215 38 P CA -0.985 62.069 63.100 -0.077 0.000 0.780 38 P CB -0.295 31.384 31.700 -0.035 0.000 0.898 39 P HA -0.010 nan 4.420 nan 0.000 0.269 39 P C -0.486 176.847 177.300 0.054 0.000 1.217 39 P CA 0.586 63.668 63.100 -0.029 0.000 0.783 39 P CB 0.176 31.881 31.700 0.009 0.000 0.898 40 H N 1.261 120.404 119.070 0.121 0.000 2.690 40 H HA 0.186 4.743 4.556 0.002 0.000 0.289 40 H C -0.152 175.299 175.328 0.205 0.000 1.089 40 H CA 0.111 56.230 56.048 0.119 0.000 1.299 40 H CB -0.659 29.217 29.762 0.190 0.000 1.405 40 H HN 0.462 nan 8.280 nan 0.000 0.463 41 H N 4.591 123.676 119.070 0.024 0.000 2.638 41 H HA 0.305 4.862 4.556 0.002 0.000 0.303 41 H C -1.024 174.150 175.328 -0.258 0.000 1.034 41 H CA -0.979 55.010 56.048 -0.099 0.000 1.225 41 H CB 0.426 30.017 29.762 -0.286 0.000 1.394 41 H HN 0.294 nan 8.280 nan 0.000 0.477 42 L N 4.931 125.904 121.223 -0.416 0.000 2.334 42 L HA 0.318 4.659 4.340 0.002 0.000 0.276 42 L C -0.482 176.219 176.870 -0.282 0.000 1.014 42 L CA -0.500 53.927 54.840 -0.689 0.000 0.815 42 L CB 1.863 43.050 42.059 -1.454 0.000 1.268 42 L HN 0.704 nan 8.230 nan 0.000 0.428 43 D N 2.411 122.747 120.400 -0.106 0.000 2.646 43 D HA 0.464 5.105 4.640 0.002 0.000 0.245 43 D C -0.249 176.141 176.300 0.150 0.000 1.099 43 D CA -0.261 53.807 54.000 0.114 0.000 0.849 43 D CB 2.311 43.244 40.800 0.221 0.000 1.448 43 D HN 0.239 nan 8.370 nan 0.000 0.489 44 I N 2.212 122.922 120.570 0.233 0.000 2.556 44 I HA 0.169 4.340 4.170 0.002 0.000 0.284 44 I C 0.254 176.522 176.117 0.251 0.000 1.114 44 I CA 0.221 61.676 61.300 0.259 0.000 1.418 44 I CB 0.332 38.496 38.000 0.274 0.000 1.394 44 I HN 0.109 nan 8.210 nan 0.000 0.552 45 I N 5.690 126.418 120.570 0.265 0.000 2.533 45 I HA 0.635 4.806 4.170 0.002 0.000 0.290 45 I C -0.220 176.026 176.117 0.215 0.000 1.056 45 I CA -0.485 60.946 61.300 0.219 0.000 1.057 45 I CB 2.017 40.145 38.000 0.214 0.000 1.240 45 I HN 0.623 nan 8.210 nan 0.000 0.423 46 A N 3.529 126.461 122.820 0.186 0.000 2.413 46 A HA 0.960 5.281 4.320 0.002 0.000 0.307 46 A C -0.492 177.128 177.584 0.059 0.000 1.087 46 A CA -0.547 51.612 52.037 0.203 0.000 0.750 46 A CB 1.727 20.990 19.000 0.438 0.000 1.296 46 A HN 0.682 nan 8.150 nan 0.000 0.423 47 T N -0.863 113.684 114.554 -0.011 0.000 2.900 47 T HA 0.756 5.107 4.350 0.002 0.000 0.295 47 T C -0.250 174.229 174.700 -0.369 0.000 1.044 47 T CA -0.277 61.674 62.100 -0.248 0.000 0.995 47 T CB 1.387 70.084 68.868 -0.284 0.000 1.072 47 T HN 1.168 nan 8.240 nan 0.000 0.473 48 T N 0.033 114.148 114.554 -0.731 0.000 2.888 48 T HA 0.721 5.072 4.350 0.002 0.000 0.284 48 T C -1.305 172.913 174.700 -0.803 0.000 1.017 48 T CA -0.778 60.960 62.100 -0.602 0.000 1.022 48 T CB 0.840 69.238 68.868 -0.784 0.000 1.013 48 T HN 0.660 nan 8.240 nan 0.000 0.465 49 Y N 0.102 120.340 120.300 -0.103 0.000 2.477 49 Y HA 0.645 5.196 4.550 0.002 0.000 0.347 49 Y C 0.470 176.357 175.900 -0.020 0.000 0.981 49 Y CA -1.449 56.608 58.100 -0.072 0.000 1.033 49 Y CB 1.863 40.267 38.460 -0.093 0.000 1.245 49 Y HN 1.059 nan 8.280 nan 0.000 0.455 50 A N 1.180 124.070 122.820 0.116 0.000 2.407 50 A HA 0.557 4.878 4.320 0.002 0.000 0.248 50 A C 1.259 178.890 177.584 0.078 0.000 1.082 50 A CA 0.202 52.287 52.037 0.081 0.000 0.785 50 A CB 0.216 19.250 19.000 0.057 0.000 1.020 50 A HN 1.080 nan 8.150 nan 0.000 0.489 51 A N 1.420 124.272 122.820 0.054 0.000 1.908 51 A HA -0.169 4.152 4.320 0.002 0.000 0.218 51 A C 1.658 179.260 177.584 0.029 0.000 1.181 51 A CA 2.352 54.406 52.037 0.027 0.000 0.627 51 A CB -0.861 18.143 19.000 0.008 0.000 0.818 51 A HN 0.902 nan 8.150 nan 0.000 0.445 52 D N -0.197 120.223 120.400 0.034 0.000 2.204 52 D HA -0.095 4.546 4.640 0.002 0.000 0.189 52 D C 0.904 177.230 176.300 0.043 0.000 1.006 52 D CA 2.178 56.198 54.000 0.034 0.000 0.855 52 D CB -0.134 40.688 40.800 0.036 0.000 0.946 52 D HN 0.453 nan 8.370 nan 0.000 0.448 53 A N -1.175 121.681 122.820 0.061 0.000 2.893 53 A HA 0.441 4.763 4.320 0.002 0.000 0.333 53 A C -2.006 175.633 177.584 0.092 0.000 1.152 53 A CA -0.998 51.084 52.037 0.075 0.000 0.782 53 A CB 1.147 20.192 19.000 0.077 0.000 1.108 53 A HN -0.043 nan 8.150 nan 0.000 0.469 54 P HA -0.114 nan 4.420 nan 0.000 0.220 54 P C 0.417 177.557 177.300 -0.267 0.000 1.148 54 P CA 1.534 64.624 63.100 -0.017 0.000 0.803 54 P CB 0.073 31.787 31.700 0.024 0.000 0.782 55 H N -1.859 117.150 119.070 -0.101 0.000 2.486 55 H HA 0.374 4.932 4.556 0.002 0.000 0.284 55 H C 1.381 176.680 175.328 -0.049 0.000 1.103 55 H CA -0.198 55.752 56.048 -0.164 0.000 1.089 55 H CB -0.263 29.423 29.762 -0.127 0.000 1.603 55 H HN 0.037 nan 8.280 nan 0.000 0.557 56 G N 0.496 109.367 108.800 0.119 0.000 2.485 56 G HA2 0.130 4.091 3.960 0.002 0.000 0.260 56 G HA3 0.130 4.091 3.960 0.002 0.000 0.260 56 G C 0.029 175.061 174.900 0.220 0.000 1.459 56 G CA -0.900 44.288 45.100 0.145 0.000 1.060 56 G HN 0.439 nan 8.290 nan 0.000 0.546 57 R N -0.391 120.203 120.500 0.155 0.000 2.531 57 R HA 0.419 4.760 4.340 0.002 0.000 0.273 57 R C -2.683 173.640 176.300 0.038 0.000 1.070 57 R CA -1.100 55.071 56.100 0.120 0.000 1.112 57 R CB 0.156 30.485 30.300 0.049 0.000 1.049 57 R HN 0.118 nan 8.270 nan 0.000 0.508 58 P HA -0.085 nan 4.420 nan 0.000 0.264 58 P C 0.485 177.605 177.300 -0.301 0.000 1.183 58 P CA -0.193 62.605 63.100 -0.504 0.000 0.763 58 P CB 0.695 32.153 31.700 -0.404 0.000 0.807 59 V N 2.496 122.184 119.914 -0.376 0.000 2.358 59 V HA -0.096 4.025 4.120 0.002 0.000 0.246 59 V C 0.646 176.704 176.094 -0.060 0.000 1.047 59 V CA 1.757 63.950 62.300 -0.178 0.000 1.035 59 V CB -1.091 30.630 31.823 -0.170 0.000 0.658 59 V HN 0.681 nan 8.190 nan 0.000 0.452 60 Y N -3.275 116.926 120.300 -0.164 0.000 2.689 60 Y HA 0.724 5.275 4.550 0.002 0.000 0.333 60 Y C -1.105 174.711 175.900 -0.140 0.000 1.208 60 Y CA -1.740 56.285 58.100 -0.125 0.000 1.055 60 Y CB 1.613 40.022 38.460 -0.085 0.000 1.304 60 Y HN -0.264 nan 8.280 nan 0.000 0.455 61 V N 2.070 122.079 119.914 0.159 0.000 2.680 61 V HA 0.878 5.000 4.120 0.002 0.000 0.309 61 V C -1.610 174.571 176.094 0.146 0.000 1.052 61 V CA -0.771 61.569 62.300 0.067 0.000 0.908 61 V CB 1.605 33.419 31.823 -0.015 0.000 1.001 61 V HN 0.837 nan 8.190 nan 0.000 0.431 62 V N 7.278 127.265 119.914 0.121 0.000 2.555 62 V HA 0.757 4.878 4.120 0.002 0.000 0.302 62 V C -0.253 175.879 176.094 0.063 0.000 1.038 62 V CA -0.253 62.095 62.300 0.081 0.000 0.887 62 V CB 1.317 33.187 31.823 0.077 0.000 0.991 62 V HN 1.138 nan 8.190 nan 0.000 0.434 63 Q N 2.983 122.801 119.800 0.029 0.000 2.841 63 Q HA 0.360 4.702 4.340 0.002 0.000 0.309 63 Q C 0.376 176.385 176.000 0.016 0.000 0.868 63 Q CA -0.851 55.007 55.803 0.091 0.000 0.760 63 Q CB 0.989 29.807 28.738 0.134 0.000 1.454 63 Q HN 0.495 nan 8.270 nan 0.000 0.449 64 F N 0.790 120.713 119.950 -0.044 0.000 2.202 64 F HA -0.111 4.417 4.527 0.002 0.000 0.301 64 F C 1.053 176.727 175.800 -0.211 0.000 1.082 64 F CA 1.867 59.724 58.000 -0.237 0.000 1.313 64 F CB -0.194 38.623 39.000 -0.304 0.000 1.024 64 F HN 0.645 nan 8.300 nan 0.000 0.495 65 D N -0.110 119.655 120.400 -1.058 0.000 2.369 65 D HA 0.096 4.738 4.640 0.002 0.000 0.211 65 D C -0.451 175.621 176.300 -0.379 0.000 1.077 65 D CA -0.170 53.359 54.000 -0.784 0.000 0.842 65 D CB -0.322 39.871 40.800 -1.011 0.000 0.947 65 D HN 0.409 nan 8.370 nan 0.000 0.509 66 K N 0.716 120.955 120.400 -0.269 0.000 2.545 66 K HA 0.434 4.756 4.320 0.002 0.000 0.252 66 K C -0.255 176.273 176.600 -0.120 0.000 0.948 66 K CA -0.622 55.572 56.287 -0.156 0.000 0.827 66 K CB 2.505 34.940 32.500 -0.108 0.000 1.128 66 K HN -0.164 nan 8.250 nan 0.000 0.429 67 R N 0.992 121.419 120.500 -0.122 0.000 2.531 67 R HA 0.168 4.509 4.340 0.002 0.000 0.273 67 R C 0.406 176.607 176.300 -0.165 0.000 1.070 67 R CA -0.371 55.656 56.100 -0.121 0.000 1.112 67 R CB 0.998 31.231 30.300 -0.111 0.000 1.049 67 R HN 0.775 nan 8.270 nan 0.000 0.508 68 S N 1.878 117.466 115.700 -0.187 0.000 2.562 68 S HA 0.077 4.548 4.470 0.002 0.000 0.281 68 S C -1.412 172.948 174.600 -0.399 0.000 1.333 68 S CA -1.109 56.882 58.200 -0.348 0.000 1.052 68 S CB 0.960 64.030 63.200 -0.217 0.000 0.884 68 S HN 0.482 nan 8.310 nan 0.000 0.506 69 P HA -0.011 nan 4.420 nan 0.000 0.225 69 P C 0.265 177.414 177.300 -0.252 0.000 1.156 69 P CA 1.018 63.894 63.100 -0.373 0.000 0.787 69 P CB -0.154 31.308 31.700 -0.396 0.000 0.802 70 D N -1.807 118.437 120.400 -0.260 0.000 2.349 70 D HA 0.162 4.804 4.640 0.002 0.000 0.214 70 D C 1.477 177.720 176.300 -0.095 0.000 1.063 70 D CA 0.433 54.358 54.000 -0.126 0.000 0.847 70 D CB -0.870 39.895 40.800 -0.059 0.000 0.933 70 D HN 0.193 nan 8.370 nan 0.000 0.513 71 G N 0.570 109.297 108.800 -0.121 0.000 2.168 71 G HA2 -0.359 3.602 3.960 0.002 0.000 0.263 71 G HA3 -0.359 3.602 3.960 0.002 0.000 0.263 71 G C 1.138 175.993 174.900 -0.075 0.000 0.977 71 G CA 1.086 46.131 45.100 -0.091 0.000 0.659 71 G HN 0.594 nan 8.290 nan 0.000 0.533 72 T N -1.868 112.647 114.554 -0.064 0.000 3.113 72 T HA 0.536 4.887 4.350 0.002 0.000 0.256 72 T C 0.872 175.522 174.700 -0.083 0.000 1.131 72 T CA 0.844 62.916 62.100 -0.047 0.000 1.074 72 T CB 0.289 69.154 68.868 -0.005 0.000 0.944 72 T HN 0.544 nan 8.240 nan 0.000 0.516 73 I N 1.565 122.063 120.570 -0.120 0.000 2.466 73 I HA 0.542 4.713 4.170 0.002 0.000 0.289 73 I C -0.529 175.463 176.117 -0.208 0.000 1.026 73 I CA -1.022 60.133 61.300 -0.241 0.000 1.078 73 I CB 2.038 39.872 38.000 -0.277 0.000 1.249 73 I HN 0.025 nan 8.210 nan 0.000 0.429 77 R N 0.580 121.129 120.500 0.080 0.000 2.716 77 R HA 0.774 5.116 4.340 0.002 0.000 0.271 77 R C -1.594 174.755 176.300 0.081 0.000 1.028 77 R CA -0.707 55.374 56.100 -0.031 0.000 0.883 77 R CB 0.818 31.095 30.300 -0.038 0.000 1.250 77 R HN 0.533 nan 8.270 nan 0.000 0.465 78 H N -1.841 117.283 119.070 0.090 0.000 2.950 78 H HA 0.682 5.239 4.556 0.002 0.000 0.307 78 H C -1.661 173.694 175.328 0.046 0.000 1.403 78 H CA -0.850 55.269 56.048 0.119 0.000 1.145 78 H CB 1.877 31.739 29.762 0.167 0.000 1.844 78 H HN 0.790 nan 8.280 nan 0.000 0.515 79 S N -0.449 115.368 115.700 0.196 0.000 2.533 79 S HA 0.418 4.890 4.470 0.002 0.000 0.271 79 S C -0.453 174.172 174.600 0.041 0.000 1.143 79 S CA -0.933 57.291 58.200 0.040 0.000 0.891 79 S CB 1.385 64.513 63.200 -0.120 0.000 1.105 79 S HN 0.768 nan 8.310 nan 0.000 0.468 80 R N 1.379 121.742 120.500 -0.230 0.000 2.334 80 R HA 0.194 4.535 4.340 0.002 0.000 0.216 80 R C 1.221 177.417 176.300 -0.174 0.000 0.905 80 R CA 0.869 56.581 56.100 -0.646 0.000 1.064 80 R CB 0.246 30.034 30.300 -0.854 0.000 1.046 80 R HN 0.783 nan 8.270 nan 0.000 0.508 81 T N -6.270 108.331 114.554 0.079 0.000 3.051 81 T HA 0.221 4.572 4.350 0.002 0.000 0.254 81 T C 1.420 176.202 174.700 0.136 0.000 0.916 81 T CA 0.418 62.595 62.100 0.129 0.000 0.894 81 T CB 0.986 69.840 68.868 -0.024 0.000 1.251 81 T HN 0.168 nan 8.240 nan 0.000 0.517 82 G N 1.437 110.039 108.800 -0.331 0.000 2.176 82 G HA2 -0.265 3.697 3.960 0.002 0.000 0.253 82 G HA3 -0.265 3.697 3.960 0.002 0.000 0.253 82 G C -0.032 174.506 174.900 -0.603 0.000 0.979 82 G CA 0.238 44.590 45.100 -1.247 0.000 0.641 82 G HN 0.872 nan 8.290 nan 0.000 0.530 83 Q N 0.644 120.250 119.800 -0.323 0.000 2.255 83 Q HA 0.498 4.840 4.340 0.002 0.000 0.280 83 Q C 0.626 176.491 176.000 -0.226 0.000 1.068 83 Q CA 1.770 57.445 55.803 -0.214 0.000 0.911 83 Q CB 0.257 28.904 28.738 -0.151 0.000 1.157 83 Q HN 2.014 nan 8.270 nan 0.000 0.380 84 G N 3.470 112.151 108.800 -0.200 0.000 3.014 84 G HA2 -0.054 3.907 3.960 0.002 0.000 0.683 84 G HA3 -0.054 3.907 3.960 0.002 0.000 0.683 84 G C -1.047 173.821 174.900 -0.053 0.000 1.271 84 G CA -0.926 44.054 45.100 -0.201 0.000 0.843 84 G HN 0.347 nan 8.290 nan 0.000 0.612 85 F N 1.431 121.305 119.950 -0.127 0.000 2.485 85 F HA 0.606 5.135 4.527 0.002 0.000 0.327 85 F C 1.626 177.334 175.800 -0.153 0.000 1.203 85 F CA 0.932 58.853 58.000 -0.131 0.000 1.295 85 F CB 0.431 39.372 39.000 -0.099 0.000 1.191 85 F HN 2.024 nan 8.300 nan 0.000 0.588 86 G N 0.641 109.431 108.800 -0.016 0.000 2.693 86 G HA2 -0.224 3.738 3.960 0.002 0.000 0.226 86 G HA3 -0.224 3.738 3.960 0.002 0.000 0.226 86 G C -1.048 173.716 174.900 -0.227 0.000 1.354 86 G CA -1.038 43.932 45.100 -0.217 0.000 0.873 86 G HN 0.424 nan 8.290 nan 0.000 0.562 87 F N 0.778 120.762 119.950 0.057 0.000 2.502 87 F HA 0.377 4.905 4.527 0.002 0.000 0.371 87 F C 1.821 177.636 175.800 0.025 0.000 1.083 87 F CA 0.300 58.340 58.000 0.067 0.000 1.174 87 F CB 1.067 40.117 39.000 0.084 0.000 1.096 87 F HN 0.666 nan 8.300 nan 0.000 0.545 88 V N -0.564 119.439 119.914 0.150 0.000 3.621 88 V HA 0.282 4.404 4.120 0.002 0.000 0.285 88 V C 0.108 176.252 176.094 0.084 0.000 1.346 88 V CA 0.123 62.417 62.300 -0.008 0.000 1.104 88 V CB -0.237 31.421 31.823 -0.275 0.000 0.913 88 V HN 0.708 nan 8.190 nan 0.000 0.432 89 E N 0.923 121.267 120.200 0.240 0.000 2.290 89 E HA 0.562 4.913 4.350 0.002 0.000 0.274 89 E C -0.854 175.899 176.600 0.255 0.000 0.889 89 E CA -0.415 56.161 56.400 0.294 0.000 0.760 89 E CB 2.098 32.074 29.700 0.460 0.000 1.206 89 E HN 0.669 nan 8.360 nan 0.000 0.419 93 F N 1.752 121.605 119.950 -0.162 0.000 2.460 93 F HA 0.401 4.929 4.527 0.002 0.000 0.341 93 F C 0.781 176.432 175.800 -0.248 0.000 1.130 93 F CA -0.887 56.979 58.000 -0.222 0.000 0.962 93 F CB 1.533 40.316 39.000 -0.363 0.000 1.171 93 F HN 0.348 nan 8.300 nan 0.000 0.436 94 E N 5.240 125.410 120.200 -0.050 0.000 1.892 94 E HA 0.145 4.496 4.350 0.002 0.000 0.271 94 E C 1.228 177.749 176.600 -0.132 0.000 1.146 94 E CA 0.086 56.438 56.400 -0.080 0.000 1.096 94 E CB 0.394 30.063 29.700 -0.053 0.000 1.155 94 E HN 0.806 nan 8.360 nan 0.000 0.458 95 L N 1.353 122.407 121.223 -0.282 0.000 2.042 95 L HA -0.257 4.085 4.340 0.002 0.000 0.210 95 L C 2.122 178.824 176.870 -0.281 0.000 1.076 95 L CA 1.518 55.992 54.840 -0.610 0.000 0.749 95 L CB -0.389 40.999 42.059 -1.119 0.000 0.893 95 L HN 0.360 nan 8.230 nan 0.000 0.432 96 D N 0.283 120.646 120.400 -0.061 0.000 2.265 96 D HA -0.237 4.405 4.640 0.002 0.000 0.208 96 D C 1.857 178.220 176.300 0.105 0.000 0.977 96 D CA 1.194 55.264 54.000 0.117 0.000 0.871 96 D CB -0.227 40.621 40.800 0.081 0.000 0.925 96 D HN 0.398 nan 8.370 nan 0.000 0.485 97 R N -0.233 120.295 120.500 0.047 0.000 2.280 97 R HA 0.270 4.611 4.340 0.002 0.000 0.195 97 R C 0.801 177.148 176.300 0.078 0.000 0.935 97 R CA -0.321 55.810 56.100 0.052 0.000 1.033 97 R CB 0.394 30.705 30.300 0.019 0.000 0.964 97 R HN 0.192 nan 8.270 nan 0.000 0.489 98 L N 1.656 122.939 121.223 0.100 0.000 2.506 98 L HA -0.033 4.308 4.340 0.002 0.000 0.281 98 L C 0.978 177.959 176.870 0.186 0.000 1.228 98 L CA 0.117 55.048 54.840 0.150 0.000 0.850 98 L CB 0.493 42.660 42.059 0.179 0.000 1.110 98 L HN 0.065 nan 8.230 nan 0.000 0.496 99 S N 3.693 119.490 115.700 0.162 0.000 2.558 99 S HA 0.060 4.531 4.470 0.002 0.000 0.288 99 S C -1.098 173.591 174.600 0.148 0.000 1.318 99 S CA -1.078 57.202 58.200 0.133 0.000 1.056 99 S CB 0.684 63.955 63.200 0.117 0.000 0.853 99 S HN 0.467 nan 8.310 nan 0.000 0.505 100 P HA -0.116 nan 4.420 nan 0.000 0.218 100 P C 1.304 178.645 177.300 0.069 0.000 1.146 100 P CA 1.392 64.540 63.100 0.080 0.000 0.813 100 P CB -0.391 31.337 31.700 0.048 0.000 0.778 101 S N -1.444 114.302 115.700 0.076 0.000 2.555 101 S HA -0.000 4.471 4.470 0.002 0.000 0.230 101 S C 0.926 175.577 174.600 0.085 0.000 0.978 101 S CA 0.141 58.380 58.200 0.065 0.000 0.934 101 S CB -0.981 62.255 63.200 0.060 0.000 0.766 101 S HN 0.076 nan 8.310 nan 0.000 0.533 102 I N 1.401 122.051 120.570 0.134 0.000 2.321 102 I HA 0.470 4.641 4.170 0.002 0.000 0.291 102 I C 0.727 176.981 176.117 0.229 0.000 0.998 102 I CA -0.428 60.982 61.300 0.183 0.000 1.227 102 I CB 1.663 39.793 38.000 0.216 0.000 1.368 102 I HN 0.211 nan 8.210 nan 0.000 0.466 103 A N 6.665 129.584 122.820 0.164 0.000 2.469 103 A HA 0.361 4.683 4.320 0.002 0.000 0.245 103 A C 0.642 178.287 177.584 0.102 0.000 1.221 103 A CA -0.045 51.992 52.037 -0.001 0.000 0.946 103 A CB 0.354 19.321 19.000 -0.054 0.000 1.049 103 A HN 0.680 nan 8.150 nan 0.000 0.529 104 R N -0.412 120.299 120.500 0.350 0.000 2.535 104 R HA 0.551 4.892 4.340 0.002 0.000 0.274 104 R C -2.326 174.227 176.300 0.423 0.000 1.090 104 R CA -0.208 56.109 56.100 0.362 0.000 0.930 104 R CB 1.970 32.328 30.300 0.097 0.000 1.223 104 R HN 0.009 nan 8.270 nan 0.000 0.441 105 V N 5.581 125.723 119.914 0.380 0.000 2.604 105 V HA 0.552 4.673 4.120 0.002 0.000 0.305 105 V C -0.327 175.888 176.094 0.201 0.000 1.043 105 V CA -0.874 61.581 62.300 0.258 0.000 0.888 105 V CB 1.949 33.851 31.823 0.132 0.000 0.995 105 V HN 0.578 nan 8.190 nan 0.000 0.429 106 I N 4.547 125.235 120.570 0.198 0.000 2.433 106 I HA 0.540 4.711 4.170 0.002 0.000 0.292 106 I C -0.276 175.904 176.117 0.104 0.000 1.001 106 I CA -0.565 60.783 61.300 0.080 0.000 1.119 106 I CB 1.785 39.821 38.000 0.061 0.000 1.289 106 I HN 0.395 nan 8.210 nan 0.000 0.438 107 V N 5.592 125.556 119.914 0.083 0.000 2.680 107 V HA 0.994 5.116 4.120 0.002 0.000 0.309 107 V C -0.105 176.108 176.094 0.200 0.000 1.052 107 V CA 0.011 62.425 62.300 0.190 0.000 0.908 107 V CB 1.861 33.861 31.823 0.295 0.000 1.001 107 V HN 0.964 nan 8.190 nan 0.000 0.431 108 G N 3.733 112.707 108.800 0.289 0.000 2.721 108 G HA2 0.672 4.633 3.960 0.002 0.000 0.296 108 G HA3 0.672 4.633 3.960 0.002 0.000 0.296 108 G C -1.940 173.199 174.900 0.400 0.000 1.383 108 G CA -0.473 44.870 45.100 0.405 0.000 0.788 108 G HN 0.948 nan 8.290 nan 0.000 0.500 109 V N 0.075 120.186 119.914 0.328 0.000 2.623 109 V HA 0.750 4.872 4.120 0.002 0.000 0.304 109 V C -0.056 176.020 176.094 -0.030 0.000 1.054 109 V CA -0.455 61.968 62.300 0.206 0.000 0.882 109 V CB 1.223 33.218 31.823 0.288 0.000 1.002 109 V HN 1.373 nan 8.190 nan 0.000 0.424 110 A N 5.633 128.353 122.820 -0.166 0.000 2.365 110 A HA 0.946 5.267 4.320 0.002 0.000 0.318 110 A C -0.883 176.440 177.584 -0.435 0.000 1.091 110 A CA -0.588 51.204 52.037 -0.408 0.000 0.763 110 A CB 1.096 19.899 19.000 -0.329 0.000 1.248 110 A HN 0.763 nan 8.150 nan 0.000 0.442 111 I N 2.528 122.757 120.570 -0.568 0.000 2.359 111 I HA 0.239 4.411 4.170 0.002 0.000 0.294 111 I C 0.086 175.989 176.117 -0.357 0.000 0.987 111 I CA -0.417 60.565 61.300 -0.530 0.000 1.225 111 I CB 1.172 38.734 38.000 -0.730 0.000 1.366 111 I HN 0.627 nan 8.210 nan 0.000 0.466 112 H N 6.152 125.013 119.070 -0.348 0.000 2.803 112 H HA 0.109 4.666 4.556 0.002 0.000 0.330 112 H C -0.064 175.169 175.328 -0.159 0.000 1.057 112 H CA -0.091 55.815 56.048 -0.238 0.000 1.458 112 H CB 1.408 31.032 29.762 -0.230 0.000 1.470 112 H HN 0.515 nan 8.280 nan 0.000 0.560 113 Q N 2.275 122.049 119.800 -0.042 0.000 2.220 113 Q HA -0.026 4.315 4.340 0.002 0.000 0.205 113 Q C 1.081 177.093 176.000 0.021 0.000 0.865 113 Q CA -0.033 55.751 55.803 -0.032 0.000 0.960 113 Q CB 0.195 28.909 28.738 -0.040 0.000 1.097 113 Q HN 0.698 nan 8.270 nan 0.000 0.493 114 D N 2.042 122.478 120.400 0.060 0.000 2.192 114 D HA -0.200 4.442 4.640 0.002 0.000 0.189 114 D C -0.139 176.190 176.300 0.049 0.000 1.007 114 D CA 1.285 55.331 54.000 0.075 0.000 0.859 114 D CB 0.255 41.123 40.800 0.113 0.000 0.936 114 D HN 0.379 nan 8.370 nan 0.000 0.447 115 N N -0.425 118.299 118.700 0.040 0.000 2.610 115 N HA 0.459 5.200 4.740 0.002 0.000 0.309 115 N C -0.258 175.266 175.510 0.022 0.000 1.536 115 N CA 0.073 53.139 53.050 0.026 0.000 0.954 115 N CB 1.513 40.011 38.487 0.018 0.000 1.310 115 N HN 0.200 nan 8.380 nan 0.000 0.502 116 G N 0.395 109.212 108.800 0.029 0.000 2.570 116 G HA2 -0.198 3.763 3.960 0.002 0.000 0.686 116 G HA3 -0.198 3.763 3.960 0.002 0.000 0.686 116 G C -1.146 173.786 174.900 0.053 0.000 1.257 116 G CA -1.136 43.990 45.100 0.044 0.000 0.846 116 G HN 0.501 nan 8.290 nan 0.000 0.627 117 H N 1.023 120.078 119.070 -0.026 0.000 3.070 117 H HA 0.518 5.075 4.556 0.002 0.000 0.313 117 H C 0.377 175.672 175.328 -0.054 0.000 0.997 117 H CA 1.340 57.363 56.048 -0.042 0.000 1.438 117 H CB 0.521 30.264 29.762 -0.032 0.000 1.455 117 H HN 0.667 nan 8.280 nan 0.000 0.575 118 K N 3.800 123.910 120.400 -0.485 0.000 2.553 118 K HA 0.306 4.627 4.320 0.002 0.000 0.250 118 K C -1.232 175.037 176.600 -0.551 0.000 0.953 118 K CA -0.603 55.447 56.287 -0.395 0.000 0.800 118 K CB 1.224 33.578 32.500 -0.243 0.000 1.243 118 K HN 0.816 nan 8.250 nan 0.000 0.435 119 T N -0.689 113.583 114.554 -0.469 0.000 2.907 119 T HA 0.399 4.750 4.350 0.002 0.000 0.290 119 T C 0.843 175.305 174.700 -0.397 0.000 1.066 119 T CA -0.715 61.124 62.100 -0.435 0.000 1.012 119 T CB 0.517 69.236 68.868 -0.248 0.000 1.184 119 T HN 0.326 nan 8.240 nan 0.000 0.522 120 F N 1.402 121.204 119.950 -0.246 0.000 2.269 120 F HA -0.001 4.528 4.527 0.003 0.000 0.301 120 F C 2.375 178.086 175.800 -0.148 0.000 1.082 120 F CA 1.425 59.267 58.000 -0.264 0.000 1.360 120 F CB -0.186 38.669 39.000 -0.242 0.000 1.041 120 F HN 0.731 nan 8.300 nan 0.000 0.512 121 D N -1.444 118.995 120.400 0.064 0.000 2.340 121 D HA -0.092 4.549 4.640 0.002 0.000 0.220 121 D C 0.827 177.129 176.300 0.004 0.000 1.039 121 D CA 0.525 54.558 54.000 0.055 0.000 0.866 121 D CB -0.362 40.478 40.800 0.067 0.000 0.913 121 D HN 0.233 nan 8.370 nan 0.000 0.523 122 D N 0.363 120.721 120.400 -0.071 0.000 2.354 122 D HA 0.052 4.693 4.640 0.002 0.000 0.209 122 D C 0.233 176.487 176.300 -0.077 0.000 1.015 122 D CA 0.226 54.184 54.000 -0.069 0.000 0.867 122 D CB 1.313 42.038 40.800 -0.125 0.000 0.933 122 D HN 0.092 nan 8.370 nan 0.000 0.520 123 V N 1.065 120.892 119.914 -0.145 0.000 2.370 123 V HA 0.184 4.305 4.120 0.002 0.000 0.283 123 V C 0.396 176.538 176.094 0.079 0.000 1.023 123 V CA -0.942 61.275 62.300 -0.137 0.000 0.857 123 V CB 1.697 33.309 31.823 -0.352 0.000 0.985 123 V HN -0.077 nan 8.190 nan 0.000 0.443 124 S N 5.161 120.962 115.700 0.168 0.000 2.533 124 S HA 0.094 4.565 4.470 0.002 0.000 0.282 124 S C 0.943 175.645 174.600 0.170 0.000 1.304 124 S CA -0.057 58.236 58.200 0.155 0.000 1.063 124 S CB -0.370 62.922 63.200 0.152 0.000 0.881 124 S HN 0.908 nan 8.310 nan 0.000 0.493 125 N N 2.056 120.836 118.700 0.132 0.000 2.727 125 N HA -0.144 4.598 4.740 0.002 0.000 0.249 125 N C -0.160 175.479 175.510 0.215 0.000 1.048 125 N CA 1.326 54.452 53.050 0.126 0.000 0.714 125 N CB -2.022 36.494 38.487 0.048 0.000 0.959 125 N HN 0.915 nan 8.380 nan 0.000 0.544 126 T N -1.629 113.091 114.554 0.277 0.000 2.870 126 T HA 0.533 4.884 4.350 0.002 0.000 0.300 126 T C 0.867 175.848 174.700 0.469 0.000 0.989 126 T CA 0.102 62.439 62.100 0.396 0.000 1.139 126 T CB 2.061 71.132 68.868 0.338 0.000 0.920 126 T HN 0.400 nan 8.240 nan 0.000 0.537 127 G N 0.971 110.087 108.800 0.528 0.000 2.753 127 G HA2 0.558 4.520 3.960 0.002 0.000 0.297 127 G HA3 0.558 4.520 3.960 0.002 0.000 0.297 127 G C -1.618 173.586 174.900 0.507 0.000 1.430 127 G CA -0.692 44.660 45.100 0.421 0.000 1.040 127 G HN 0.938 nan 8.290 nan 0.000 0.530 128 V N 1.834 121.907 119.914 0.264 0.000 2.735 128 V HA 0.834 4.955 4.120 0.002 0.000 0.310 128 V C -1.001 175.145 176.094 0.087 0.000 1.061 128 V CA -0.591 61.836 62.300 0.211 0.000 0.913 128 V CB 2.113 34.005 31.823 0.115 0.000 1.005 128 V HN 0.677 nan 8.190 nan 0.000 0.428 129 V N 6.253 126.168 119.914 0.002 0.000 2.577 129 V HA 0.528 4.649 4.120 0.002 0.000 0.303 129 V C -0.569 175.466 176.094 -0.098 0.000 1.042 129 V CA -0.583 61.670 62.300 -0.079 0.000 0.872 129 V CB 2.026 33.757 31.823 -0.153 0.000 0.998 129 V HN 0.678 nan 8.190 nan 0.000 0.423 130 V N 3.814 123.680 119.914 -0.081 0.000 2.398 130 V HA 0.933 5.054 4.120 0.002 0.000 0.286 130 V C 0.254 176.254 176.094 -0.156 0.000 1.026 130 V CA -0.203 62.054 62.300 -0.073 0.000 0.868 130 V CB 1.384 33.180 31.823 -0.045 0.000 0.982 130 V HN 1.069 nan 8.190 nan 0.000 0.443 131 A N 3.538 126.282 122.820 -0.127 0.000 2.572 131 A HA 0.742 5.064 4.320 0.002 0.000 0.295 131 A C -0.772 176.735 177.584 -0.129 0.000 1.072 131 A CA -0.640 51.309 52.037 -0.147 0.000 0.691 131 A CB 1.696 20.614 19.000 -0.138 0.000 1.291 131 A HN 0.760 nan 8.150 nan 0.000 0.404 132 E N 1.293 121.422 120.200 -0.120 0.000 2.028 132 E HA 0.453 4.804 4.350 0.002 0.000 0.266 132 E C 1.056 177.589 176.600 -0.111 0.000 0.962 132 E CA 0.650 56.990 56.400 -0.100 0.000 0.784 132 E CB 0.271 29.934 29.700 -0.062 0.000 1.114 132 E HN 1.605 nan 8.360 nan 0.000 0.414 133 G N 3.883 112.578 108.800 -0.175 0.000 2.629 133 G HA2 -0.390 3.571 3.960 0.002 0.000 0.313 133 G HA3 -0.390 3.571 3.960 0.002 0.000 0.313 133 G C 0.304 174.960 174.900 -0.407 0.000 1.217 133 G CA 0.751 45.660 45.100 -0.318 0.000 0.994 133 G HN 0.659 nan 8.290 nan 0.000 0.549 134 Y N 2.648 122.939 120.300 -0.015 0.000 2.466 134 Y HA 0.316 4.868 4.550 0.002 0.000 0.272 134 Y C 1.901 177.789 175.900 -0.020 0.000 1.169 134 Y CA 0.539 58.632 58.100 -0.012 0.000 1.285 134 Y CB 0.212 38.671 38.460 -0.002 0.000 1.078 134 Y HN 0.189 nan 8.280 nan 0.000 0.523 135 R N 2.079 122.609 120.500 0.050 0.000 2.220 135 R HA 0.086 4.427 4.340 0.002 0.000 0.340 135 R C -0.009 176.267 176.300 -0.040 0.000 1.076 135 R CA -0.239 55.870 56.100 0.016 0.000 0.920 135 R CB 0.409 30.708 30.300 -0.001 0.000 1.062 135 R HN 0.279 nan 8.270 nan 0.000 0.469 136 E N 4.204 124.386 120.200 -0.028 0.000 2.299 136 E HA -0.021 4.330 4.350 0.002 0.000 0.272 136 E C 0.234 176.748 176.600 -0.144 0.000 1.043 136 E CA -0.078 56.281 56.400 -0.069 0.000 0.895 136 E CB 0.682 30.367 29.700 -0.025 0.000 1.011 136 E HN 0.584 nan 8.360 nan 0.000 0.432 137 L N 4.257 125.316 121.223 -0.273 0.000 2.316 137 L HA 0.217 4.558 4.340 0.002 0.000 0.207 137 L C 0.185 176.801 176.870 -0.422 0.000 1.070 137 L CA 0.088 54.595 54.840 -0.555 0.000 0.820 137 L CB 0.280 41.672 42.059 -1.112 0.000 0.992 137 L HN 0.466 nan 8.230 nan 0.000 0.466 138 L N -0.757 120.315 121.223 -0.252 0.000 2.565 138 L HA 0.467 4.809 4.340 0.002 0.000 0.261 138 L C -1.305 175.529 176.870 -0.060 0.000 0.932 138 L CA 0.085 54.879 54.840 -0.076 0.000 0.878 138 L CB 2.216 44.299 42.059 0.040 0.000 1.333 138 L HN -0.236 nan 8.230 nan 0.000 0.409 139 T N 3.305 117.838 114.554 -0.035 0.000 2.812 139 T HA 0.622 4.974 4.350 0.002 0.000 0.282 139 T C -1.503 173.162 174.700 -0.058 0.000 0.990 139 T CA -0.248 61.839 62.100 -0.022 0.000 0.960 139 T CB 1.260 70.137 68.868 0.015 0.000 0.948 139 T HN 0.685 nan 8.240 nan 0.000 0.438 140 D N 0.793 121.123 120.400 -0.116 0.000 2.934 140 D HA 0.540 5.181 4.640 0.002 0.000 0.230 140 D C 0.739 176.889 176.300 -0.251 0.000 1.204 140 D CA -0.481 53.384 54.000 -0.224 0.000 0.873 140 D CB 1.343 41.914 40.800 -0.381 0.000 1.645 140 D HN 0.578 nan 8.370 nan 0.000 0.502 141 G N 1.661 110.377 108.800 -0.139 0.000 3.189 141 G HA2 0.120 4.082 3.960 0.002 0.000 0.225 141 G HA3 0.120 4.082 3.960 0.002 0.000 0.225 141 G C 0.295 175.269 174.900 0.124 0.000 1.159 141 G CA -0.266 44.846 45.100 0.020 0.000 0.763 141 G HN 0.602 nan 8.290 nan 0.000 0.549 142 F N -0.736 119.164 119.950 -0.084 0.000 2.953 142 F HA -0.241 4.288 4.527 0.003 0.000 0.292 142 F C 1.504 177.241 175.800 -0.105 0.000 0.747 142 F CA 0.834 58.712 58.000 -0.204 0.000 1.222 142 F CB -1.652 37.113 39.000 -0.391 0.000 1.457 142 F HN 0.242 nan 8.300 nan 0.000 0.383 143 E N 0.244 120.480 120.200 0.060 0.000 2.077 143 E HA -0.149 4.202 4.350 0.002 0.000 0.193 143 E C 1.974 178.600 176.600 0.043 0.000 0.989 143 E CA 1.629 58.065 56.400 0.060 0.000 0.800 143 E CB -0.167 29.554 29.700 0.035 0.000 0.746 143 E HN 0.448 nan 8.360 nan 0.000 0.452 144 R N 0.175 120.681 120.500 0.010 0.000 2.237 144 R HA -0.035 4.306 4.340 0.002 0.000 0.219 144 R C 1.245 177.560 176.300 0.024 0.000 1.080 144 R CA 1.117 57.221 56.100 0.006 0.000 0.995 144 R CB 0.060 30.349 30.300 -0.019 0.000 0.875 144 R HN 0.196 nan 8.270 nan 0.000 0.462 145 V N -2.715 117.223 119.914 0.040 0.000 3.043 145 V HA 0.462 4.583 4.120 0.002 0.000 0.357 145 V C 0.405 176.588 176.094 0.148 0.000 1.372 145 V CA -0.719 61.626 62.300 0.075 0.000 1.214 145 V CB 0.130 31.976 31.823 0.038 0.000 1.224 145 V HN 0.052 nan 8.190 nan 0.000 0.507 146 A N 0.841 123.734 122.820 0.121 0.000 2.567 146 A HA 0.479 4.800 4.320 0.002 0.000 0.240 146 A C 1.697 179.347 177.584 0.109 0.000 1.053 146 A CA 1.072 53.183 52.037 0.123 0.000 0.755 146 A CB -0.639 18.411 19.000 0.084 0.000 0.978 146 A HN 2.128 nan 8.150 nan 0.000 0.507 147 G N 0.649 109.509 108.800 0.101 0.000 2.194 147 G HA2 0.171 4.132 3.960 0.002 0.000 0.236 147 G HA3 0.171 4.132 3.960 0.002 0.000 0.236 147 G C 0.520 175.481 174.900 0.102 0.000 0.987 147 G CA 0.422 45.577 45.100 0.091 0.000 0.635 147 G HN 2.211 nan 8.290 nan 0.000 0.520 148 A N -0.152 122.753 122.820 0.141 0.000 2.304 148 A HA 0.769 5.090 4.320 0.002 0.000 0.301 148 A C 1.272 178.863 177.584 0.011 0.000 1.132 148 A CA 1.113 53.245 52.037 0.158 0.000 0.819 148 A CB 0.853 20.012 19.000 0.264 0.000 1.094 148 A HN 0.502 nan 8.150 nan 0.000 0.492 149 T N 0.774 115.283 114.554 -0.075 0.000 3.014 149 T HA 0.405 4.757 4.350 0.002 0.000 0.263 149 T C 0.688 175.142 174.700 -0.409 0.000 1.078 149 T CA 1.493 63.420 62.100 -0.289 0.000 1.135 149 T CB -0.091 68.693 68.868 -0.139 0.000 0.895 149 T HN 1.191 nan 8.240 nan 0.000 0.480 150 A N 0.061 122.771 122.820 -0.182 0.000 2.610 150 A HA 0.854 5.175 4.320 0.002 0.000 0.291 150 A C -1.771 175.818 177.584 0.009 0.000 1.086 150 A CA -0.501 51.309 52.037 -0.379 0.000 0.677 150 A CB 1.189 19.426 19.000 -1.272 0.000 1.278 150 A HN 0.358 nan 8.150 nan 0.000 0.414 151 A N 0.502 123.291 122.820 -0.051 0.000 2.488 151 A HA 0.763 5.084 4.320 0.002 0.000 0.295 151 A C -0.053 177.741 177.584 0.349 0.000 1.045 151 A CA 0.173 52.362 52.037 0.253 0.000 0.703 151 A CB 0.600 19.676 19.000 0.127 0.000 1.271 151 A HN 2.154 nan 8.150 nan 0.000 0.400 152 T N -0.214 114.643 114.554 0.505 0.000 2.900 152 T HA 0.418 4.770 4.350 0.002 0.000 0.307 152 T C 1.042 175.873 174.700 0.219 0.000 1.065 152 T CA 0.417 62.733 62.100 0.361 0.000 1.105 152 T CB 0.942 69.986 68.868 0.293 0.000 0.979 152 T HN 1.760 nan 8.240 nan 0.000 0.544 153 V N -1.891 118.109 119.914 0.144 0.000 3.350 153 V HA 0.761 4.883 4.120 0.002 0.000 0.246 153 V C 0.456 176.552 176.094 0.003 0.000 1.363 153 V CA 0.254 62.592 62.300 0.063 0.000 1.162 153 V CB -0.588 31.281 31.823 0.077 0.000 0.947 153 V HN 1.326 nan 8.190 nan 0.000 0.454 154 A N 0.109 122.896 122.820 -0.055 0.000 2.574 154 A HA 0.778 5.099 4.320 0.002 0.000 0.297 154 A C -1.212 176.105 177.584 -0.447 0.000 1.062 154 A CA -0.300 51.584 52.037 -0.255 0.000 0.686 154 A CB 1.834 20.731 19.000 -0.171 0.000 1.285 154 A HN 0.401 nan 8.150 nan 0.000 0.403 155 E N 1.363 121.173 120.200 -0.651 0.000 2.224 155 E HA 0.638 4.989 4.350 0.002 0.000 0.265 155 E C -1.907 174.320 176.600 -0.622 0.000 0.878 155 E CA -0.416 55.679 56.400 -0.508 0.000 0.759 155 E CB 0.982 30.501 29.700 -0.302 0.000 1.164 155 E HN 0.432 nan 8.360 nan 0.000 0.414 156 F N 2.128 122.091 119.950 0.023 0.000 2.444 156 F HA 0.399 4.927 4.527 0.002 0.000 0.342 156 F C 0.361 176.387 175.800 0.377 0.000 1.121 156 F CA -0.557 57.548 58.000 0.175 0.000 0.997 156 F CB 2.083 41.114 39.000 0.051 0.000 1.130 156 F HN 0.259 nan 8.300 nan 0.000 0.454 157 T N 0.046 114.898 114.554 0.498 0.000 2.893 157 T HA 0.549 4.900 4.350 0.002 0.000 0.293 157 T C -0.474 174.147 174.700 -0.133 0.000 1.027 157 T CA -1.256 60.966 62.100 0.204 0.000 0.988 157 T CB 1.609 70.502 68.868 0.041 0.000 1.043 157 T HN 0.518 nan 8.240 nan 0.000 0.461 158 R N 2.433 122.539 120.500 -0.658 0.000 2.442 158 R HA 0.303 4.644 4.340 0.002 0.000 0.291 158 R C 0.412 176.516 176.300 -0.328 0.000 1.069 158 R CA -0.493 55.146 56.100 -0.769 0.000 1.022 158 R CB 0.353 30.142 30.300 -0.852 0.000 0.976 158 R HN 0.827 nan 8.270 nan 0.000 0.443 159 N N 1.213 119.773 118.700 -0.234 0.000 2.447 159 N HA 0.140 4.881 4.740 0.002 0.000 0.271 159 N C 0.565 175.998 175.510 -0.128 0.000 1.226 159 N CA -0.349 52.623 53.050 -0.130 0.000 0.980 159 N CB 0.542 38.987 38.487 -0.070 0.000 1.206 159 N HN 0.434 nan 8.380 nan 0.000 0.558 160 A N -0.425 122.345 122.820 -0.083 0.000 2.186 160 A HA -0.104 4.217 4.320 0.002 0.000 0.219 160 A C 1.573 179.118 177.584 -0.065 0.000 1.159 160 A CA 1.303 53.299 52.037 -0.069 0.000 0.680 160 A CB -1.043 17.929 19.000 -0.046 0.000 0.787 160 A HN 0.658 nan 8.150 nan 0.000 0.467 161 S N -1.851 113.810 115.700 -0.066 0.000 2.558 161 S HA 0.336 4.808 4.470 0.002 0.000 0.217 161 S C 1.564 176.120 174.600 -0.074 0.000 0.975 161 S CA 0.837 59.005 58.200 -0.054 0.000 0.912 161 S CB 0.057 63.237 63.200 -0.034 0.000 0.776 161 S HN 1.543 nan 8.310 nan 0.000 0.526 162 G N 1.240 109.963 108.800 -0.128 0.000 2.199 162 G HA2 -0.223 3.739 3.960 0.002 0.000 0.254 162 G HA3 -0.223 3.739 3.960 0.002 0.000 0.254 162 G C 0.204 174.954 174.900 -0.250 0.000 0.982 162 G CA -0.073 44.917 45.100 -0.185 0.000 0.632 162 G HN 0.859 nan 8.290 nan 0.000 0.529 163 A N -0.347 122.376 122.820 -0.162 0.000 2.388 163 A HA 0.555 4.877 4.320 0.002 0.000 0.257 163 A C 0.055 177.565 177.584 -0.124 0.000 1.095 163 A CA -0.063 51.926 52.037 -0.080 0.000 0.791 163 A CB 0.256 19.256 19.000 -0.001 0.000 1.029 163 A HN 0.602 nan 8.150 nan 0.000 0.489 164 W N 1.053 122.380 121.300 0.046 0.000 2.316 164 W HA 0.482 5.143 4.660 0.002 0.000 0.311 164 W C 0.534 177.118 176.519 0.108 0.000 1.217 164 W CA 0.183 57.570 57.345 0.071 0.000 1.199 164 W CB 0.838 30.324 29.460 0.043 0.000 1.202 164 W HN 0.674 nan 8.180 nan 0.000 0.528 165 E N 2.359 122.793 120.200 0.391 0.000 2.256 165 E HA 0.344 4.696 4.350 0.002 0.000 0.267 165 E C -1.461 175.384 176.600 0.408 0.000 0.892 165 E CA -1.262 55.323 56.400 0.308 0.000 0.775 165 E CB 1.895 31.685 29.700 0.150 0.000 1.207 165 E HN 0.297 nan 8.360 nan 0.000 0.420 166 F N 3.200 123.275 119.950 0.208 0.000 2.404 166 F HA 0.505 5.034 4.527 0.002 0.000 0.339 166 F C -0.768 175.010 175.800 -0.037 0.000 1.105 166 F CA -0.588 57.461 58.000 0.081 0.000 1.087 166 F CB 0.675 39.751 39.000 0.127 0.000 1.143 166 F HN 0.238 nan 8.300 nan 0.000 0.491 167 R N 4.272 124.095 120.500 -1.129 0.000 2.621 167 R HA 0.226 4.568 4.340 0.002 0.000 0.292 167 R C -1.046 174.327 176.300 -1.546 0.000 0.969 167 R CA -0.994 54.413 56.100 -1.156 0.000 0.887 167 R CB 1.450 31.441 30.300 -0.515 0.000 1.180 167 R HN 0.835 nan 8.270 nan 0.000 0.450 168 E N 1.321 120.855 120.200 -1.110 0.000 2.384 168 E HA 0.265 4.616 4.350 0.002 0.000 0.266 168 E C -0.509 175.904 176.600 -0.311 0.000 1.012 168 E CA 0.103 56.211 56.400 -0.486 0.000 0.901 168 E CB 0.643 30.285 29.700 -0.097 0.000 0.967 168 E HN 0.675 nan 8.360 nan 0.000 0.435 169 A N 4.912 127.616 122.820 -0.194 0.000 2.843 169 A HA 0.201 4.522 4.320 0.002 0.000 0.248 169 A C -0.680 176.894 177.584 -0.017 0.000 0.904 169 A CA -0.498 51.469 52.037 -0.115 0.000 1.091 169 A CB 0.403 19.319 19.000 -0.140 0.000 1.208 169 A HN 0.368 nan 8.150 nan 0.000 0.476 170 V N 1.683 121.582 119.914 -0.025 0.000 2.403 170 V HA 0.279 4.400 4.120 0.002 0.000 0.265 170 V C 0.592 176.707 176.094 0.034 0.000 1.034 170 V CA 0.531 62.830 62.300 -0.001 0.000 1.036 170 V CB -0.159 31.626 31.823 -0.063 0.000 1.032 170 V HN 0.580 nan 8.190 nan 0.000 0.478 171 R N 3.310 123.883 120.500 0.122 0.000 2.548 171 R HA 0.538 4.880 4.340 0.002 0.000 0.280 171 R C -0.061 176.367 176.300 0.213 0.000 1.061 171 R CA -0.463 55.701 56.100 0.108 0.000 0.915 171 R CB 2.186 32.540 30.300 0.089 0.000 1.210 171 R HN 0.770 nan 8.270 nan 0.000 0.442 172 G N 3.017 111.869 108.800 0.087 0.000 2.395 172 G HA2 0.496 4.457 3.960 0.002 0.000 0.283 172 G HA3 0.496 4.457 3.960 0.002 0.000 0.283 172 G C -0.915 174.024 174.900 0.065 0.000 1.178 172 G CA -0.218 44.981 45.100 0.165 0.000 0.837 172 G HN 0.372 nan 8.290 nan 0.000 0.518 173 F N -0.701 119.306 119.950 0.096 0.000 2.631 173 F HA 0.405 4.933 4.527 0.002 0.000 0.328 173 F C 0.534 176.367 175.800 0.055 0.000 1.067 173 F CA -0.915 57.146 58.000 0.102 0.000 0.969 173 F CB 2.713 41.828 39.000 0.192 0.000 1.332 173 F HN 0.306 nan 8.300 nan 0.000 0.490 174 D N -0.098 120.458 120.400 0.260 0.000 2.513 174 D HA 0.090 4.731 4.640 0.002 0.000 0.222 174 D C -0.242 176.141 176.300 0.137 0.000 1.210 174 D CA 0.322 54.420 54.000 0.163 0.000 0.825 174 D CB 0.647 41.524 40.800 0.128 0.000 1.037 174 D HN 0.398 nan 8.370 nan 0.000 0.506 175 S N 0.471 116.267 115.700 0.161 0.000 2.672 175 S HA 0.416 4.887 4.470 0.002 0.000 0.276 175 S C 0.044 174.660 174.600 0.027 0.000 1.207 175 S CA -0.882 57.388 58.200 0.118 0.000 1.002 175 S CB 1.969 65.285 63.200 0.194 0.000 0.998 175 S HN 0.049 nan 8.310 nan 0.000 0.542 176 D N -0.375 120.029 120.400 0.007 0.000 2.398 176 D HA 0.322 4.963 4.640 0.002 0.000 0.247 176 D C -2.112 174.147 176.300 -0.068 0.000 1.227 176 D CA -1.896 52.062 54.000 -0.069 0.000 0.980 176 D CB -0.490 40.274 40.800 -0.059 0.000 1.106 176 D HN 0.198 nan 8.370 nan 0.000 0.493 177 P HA -0.107 nan 4.420 nan 0.000 0.220 177 P C 1.361 178.654 177.300 -0.011 0.000 1.148 177 P CA 0.627 63.644 63.100 -0.138 0.000 0.803 177 P CB 0.169 31.602 31.700 -0.445 0.000 0.782 178 V N -0.548 119.345 119.914 -0.034 0.000 2.283 178 V HA -0.180 3.942 4.120 0.002 0.000 0.243 178 V C 2.321 178.424 176.094 0.014 0.000 1.039 178 V CA 1.431 63.727 62.300 -0.007 0.000 1.016 178 V CB -1.188 30.630 31.823 -0.009 0.000 0.650 178 V HN 0.045 nan 8.190 nan 0.000 0.449 179 L N -0.399 120.845 121.223 0.035 0.000 2.083 179 L HA -0.131 4.210 4.340 0.002 0.000 0.209 179 L C 2.173 179.090 176.870 0.078 0.000 1.083 179 L CA 1.869 56.741 54.840 0.054 0.000 0.752 179 L CB -0.881 41.219 42.059 0.069 0.000 0.899 179 L HN 0.344 nan 8.230 nan 0.000 0.433 180 F N 0.750 120.655 119.950 -0.075 0.000 2.091 180 F HA -0.300 4.229 4.527 0.002 0.000 0.299 180 F C 2.336 178.040 175.800 -0.158 0.000 1.103 180 F CA 1.725 59.631 58.000 -0.157 0.000 1.228 180 F CB -0.957 37.929 39.000 -0.190 0.000 0.984 180 F HN 0.161 nan 8.300 nan 0.000 0.477 181 A N -0.415 122.263 122.820 -0.236 0.000 1.948 181 A HA -0.258 4.063 4.320 0.002 0.000 0.220 181 A C 2.241 179.689 177.584 -0.226 0.000 1.177 181 A CA 2.755 54.612 52.037 -0.300 0.000 0.636 181 A CB -1.633 17.294 19.000 -0.122 0.000 0.815 181 A HN 0.589 nan 8.150 nan 0.000 0.449 182 T N -1.190 113.291 114.554 -0.122 0.000 3.014 182 T HA 0.047 4.398 4.350 0.002 0.000 0.263 182 T C 0.828 175.511 174.700 -0.028 0.000 1.078 182 T CA 0.654 62.724 62.100 -0.051 0.000 1.135 182 T CB -0.347 68.516 68.868 -0.009 0.000 0.895 182 T HN 0.774 nan 8.240 nan 0.000 0.480 186 S N 1.183 116.918 115.700 0.058 0.000 2.420 186 S HA 0.752 5.224 4.470 0.002 0.000 0.313 186 S C 0.346 175.021 174.600 0.125 0.000 1.079 186 S CA 0.115 58.386 58.200 0.117 0.000 1.104 186 S CB 1.452 64.720 63.200 0.112 0.000 0.969 186 S HN 0.852 nan 8.310 nan 0.000 0.471 187 A N 4.362 127.256 122.820 0.123 0.000 2.306 187 A HA 0.912 5.234 4.320 0.002 0.000 0.330 187 A C -1.890 175.693 177.584 -0.002 0.000 1.146 187 A CA -1.211 50.872 52.037 0.076 0.000 0.827 187 A CB -0.246 18.843 19.000 0.148 0.000 1.178 187 A HN 0.622 nan 8.150 nan 0.000 0.490 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 188 P CB 0.000 31.678 31.700 -0.036 0.000 0.726