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 2rc3_1_C DATA FIRST_RESID 22 DATA SEQUENCE HMKTVKHLLQ EKGHTVVAIG PDDSVFNAMQ KMAADNIGAL LVMKDEKLVG DATA SEQUENCE ILTERDFSRK SYLLDKPVKD TQVKEIMTRQ VAYVDLNNTN EDCMALITEM DATA SEQUENCE RVRHLPVLDD GKVIGLLSIG DLVKDAIS 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.334 175.328 0.010 0.000 0.993 22 H CA 0.000 56.051 56.048 0.005 0.000 1.023 22 H CB 0.000 29.764 29.762 0.003 0.000 1.292 23 M N 2.734 122.342 119.600 0.013 0.000 2.246 23 M HA 0.451 4.931 4.480 -0.000 0.000 0.350 23 M C 0.067 176.388 176.300 0.035 0.000 1.406 23 M CA 0.707 56.019 55.300 0.020 0.000 1.089 23 M CB 0.372 32.983 32.600 0.018 0.000 1.782 23 M HN 0.597 nan 8.290 nan 0.000 0.457 24 K N 2.382 122.808 120.400 0.043 0.000 2.502 24 K HA 0.534 4.854 4.320 -0.000 0.000 0.257 24 K C -1.025 175.615 176.600 0.067 0.000 0.938 24 K CA -0.718 55.617 56.287 0.079 0.000 0.819 24 K CB 1.444 33.987 32.500 0.072 0.000 1.333 24 K HN 0.766 nan 8.250 nan 0.000 0.434 25 T N -0.636 113.968 114.554 0.084 0.000 2.904 25 T HA 0.127 4.477 4.350 -0.000 0.000 0.290 25 T C 1.450 176.140 174.700 -0.016 0.000 1.018 25 T CA -0.804 61.291 62.100 -0.009 0.000 1.075 25 T CB 1.306 70.101 68.868 -0.121 0.000 0.986 25 T HN 0.268 nan 8.240 nan 0.000 0.523 26 V N 1.929 121.825 119.914 -0.029 0.000 2.324 26 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 26 V C 2.850 178.919 176.094 -0.041 0.000 1.060 26 V CA 2.388 64.673 62.300 -0.024 0.000 1.042 26 V CB -0.973 30.842 31.823 -0.014 0.000 0.650 26 V HN 1.051 nan 8.190 nan 0.000 0.450 27 K N -0.467 119.881 120.400 -0.087 0.000 2.044 27 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 27 K C 2.082 178.658 176.600 -0.040 0.000 1.049 27 K CA 2.238 58.470 56.287 -0.092 0.000 0.927 27 K CB -0.302 32.085 32.500 -0.188 0.000 0.713 27 K HN 0.686 nan 8.250 nan 0.000 0.443 28 H N -0.265 118.816 119.070 0.019 0.000 2.423 28 H HA -0.030 4.526 4.556 -0.000 0.000 0.297 28 H C 2.032 177.359 175.328 -0.003 0.000 1.075 28 H CA 1.095 57.152 56.048 0.014 0.000 1.342 28 H CB 0.120 29.889 29.762 0.012 0.000 1.395 28 H HN 0.116 nan 8.280 nan 0.000 0.530 29 L N 0.252 121.529 121.223 0.089 0.000 2.056 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 29 L C 2.142 179.001 176.870 -0.018 0.000 1.078 29 L CA 0.846 55.704 54.840 0.029 0.000 0.749 29 L CB -0.246 41.818 42.059 0.008 0.000 0.901 29 L HN 0.318 nan 8.230 nan 0.000 0.433 30 L N -0.846 120.335 121.223 -0.070 0.000 2.093 30 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 30 L C 2.666 179.447 176.870 -0.149 0.000 1.085 30 L CA 1.198 55.904 54.840 -0.223 0.000 0.755 30 L CB -0.436 41.345 42.059 -0.463 0.000 0.904 30 L HN 0.360 nan 8.230 nan 0.000 0.435 31 Q N -0.165 119.650 119.800 0.025 0.000 2.096 31 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 31 Q C 2.096 178.135 176.000 0.065 0.000 0.982 31 Q CA 1.636 57.508 55.803 0.116 0.000 0.850 31 Q CB -0.041 28.797 28.738 0.166 0.000 0.901 31 Q HN 0.542 nan 8.270 nan 0.000 0.422 32 E N 0.446 120.670 120.200 0.039 0.000 2.031 32 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 32 E C 1.947 178.553 176.600 0.010 0.000 0.994 32 E CA 0.831 57.244 56.400 0.022 0.000 0.800 32 E CB -0.014 29.696 29.700 0.016 0.000 0.752 32 E HN 0.118 nan 8.360 nan 0.000 0.447 33 K N 0.208 120.601 120.400 -0.011 0.000 2.262 33 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 33 K C 0.425 177.016 176.600 -0.016 0.000 1.049 33 K CA 0.960 57.236 56.287 -0.018 0.000 0.979 33 K CB 0.463 32.942 32.500 -0.035 0.000 0.773 33 K HN 0.206 nan 8.250 nan 0.000 0.474 34 G N 0.352 109.136 108.800 -0.026 0.000 2.662 34 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 34 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 34 G C -0.364 174.500 174.900 -0.060 0.000 1.271 34 G CA -0.466 44.649 45.100 0.025 0.000 0.816 34 G HN 0.439 nan 8.290 nan 0.000 0.608 35 H N 0.274 119.353 119.070 0.014 0.000 2.549 35 H HA 0.127 4.683 4.556 -0.000 0.000 0.279 35 H C 1.245 176.577 175.328 0.008 0.000 1.018 35 H CA 0.861 56.916 56.048 0.012 0.000 1.175 35 H CB 0.270 30.038 29.762 0.009 0.000 1.485 35 H HN 0.621 nan 8.280 nan 0.000 0.543 36 T N 1.516 116.123 114.554 0.089 0.000 2.928 36 T HA 0.188 4.538 4.350 -0.000 0.000 0.305 36 T C 0.502 175.222 174.700 0.033 0.000 1.035 36 T CA -0.130 62.001 62.100 0.053 0.000 1.145 36 T CB 1.727 70.614 68.868 0.032 0.000 0.963 36 T HN -0.099 nan 8.240 nan 0.000 0.545 37 V N 3.428 123.357 119.914 0.025 0.000 2.531 37 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 37 V C -0.156 175.937 176.094 -0.001 0.000 1.034 37 V CA -0.886 61.420 62.300 0.011 0.000 0.865 37 V CB 2.057 33.888 31.823 0.012 0.000 0.995 37 V HN 0.812 nan 8.190 nan 0.000 0.424 38 V N 4.105 124.012 119.914 -0.012 0.000 2.398 38 V HA 0.887 5.007 4.120 -0.000 0.000 0.286 38 V C 0.382 176.458 176.094 -0.030 0.000 1.026 38 V CA -0.201 62.086 62.300 -0.021 0.000 0.868 38 V CB 1.248 33.055 31.823 -0.028 0.000 0.982 38 V HN 1.028 nan 8.190 nan 0.000 0.443 39 A N 5.151 127.955 122.820 -0.026 0.000 2.435 39 A HA 1.004 5.324 4.320 -0.000 0.000 0.296 39 A C -1.065 176.503 177.584 -0.027 0.000 1.147 39 A CA -0.706 51.315 52.037 -0.027 0.000 0.775 39 A CB 1.887 20.875 19.000 -0.020 0.000 1.340 39 A HN 0.829 nan 8.150 nan 0.000 0.427 40 I N -1.056 119.499 120.570 -0.024 0.000 3.004 40 I HA 0.631 4.801 4.170 -0.000 0.000 0.305 40 I C 0.282 176.392 176.117 -0.012 0.000 1.312 40 I CA -0.559 60.730 61.300 -0.018 0.000 0.992 40 I CB 2.161 40.148 38.000 -0.023 0.000 1.282 40 I HN 0.887 nan 8.210 nan 0.000 0.449 41 G N 3.697 112.494 108.800 -0.005 0.000 2.476 41 G HA2 0.431 4.391 3.960 -0.000 0.000 0.286 41 G HA3 0.431 4.391 3.960 -0.000 0.000 0.286 41 G C -2.070 172.831 174.900 0.003 0.000 1.177 41 G CA -1.047 44.051 45.100 -0.002 0.000 0.870 41 G HN 0.496 nan 8.290 nan 0.000 0.528 42 P HA -0.031 nan 4.420 nan 0.000 0.221 42 P C 0.375 177.682 177.300 0.012 0.000 1.150 42 P CA 0.912 64.016 63.100 0.007 0.000 0.800 42 P CB 0.487 32.190 31.700 0.004 0.000 0.787 43 D N -0.886 119.521 120.400 0.012 0.000 2.339 43 D HA 0.023 4.663 4.640 -0.000 0.000 0.217 43 D C 0.635 176.948 176.300 0.021 0.000 1.050 43 D CA 0.326 54.335 54.000 0.015 0.000 0.856 43 D CB -0.416 40.391 40.800 0.012 0.000 0.922 43 D HN 0.123 nan 8.370 nan 0.000 0.518 44 D N 0.293 120.707 120.400 0.022 0.000 2.371 44 D HA 0.057 4.696 4.640 -0.000 0.000 0.242 44 D C 0.246 176.574 176.300 0.046 0.000 1.218 44 D CA -0.026 53.992 54.000 0.031 0.000 0.945 44 D CB 0.926 41.740 40.800 0.024 0.000 1.137 44 D HN -0.005 nan 8.370 nan 0.000 0.464 45 S N -0.036 115.705 115.700 0.067 0.000 2.584 45 S HA 0.168 4.638 4.470 -0.000 0.000 0.273 45 S C 1.385 176.048 174.600 0.104 0.000 1.311 45 S CA -0.865 57.393 58.200 0.097 0.000 1.034 45 S CB 1.442 64.723 63.200 0.135 0.000 0.939 45 S HN 0.243 nan 8.310 nan 0.000 0.513 46 V N 2.111 122.099 119.914 0.124 0.000 2.490 46 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 46 V C 1.835 177.986 176.094 0.095 0.000 1.061 46 V CA 2.096 64.469 62.300 0.122 0.000 1.064 46 V CB -1.338 30.606 31.823 0.202 0.000 0.670 46 V HN 0.916 nan 8.190 nan 0.000 0.461 47 F N 1.943 121.908 119.950 0.024 0.000 2.069 47 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 47 F C 2.327 178.106 175.800 -0.035 0.000 1.113 47 F CA 2.160 60.157 58.000 -0.005 0.000 1.214 47 F CB -0.342 38.666 39.000 0.014 0.000 0.978 47 F HN 0.193 nan 8.300 nan 0.000 0.474 48 N N 0.839 119.598 118.700 0.099 0.000 2.166 48 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 48 N C 2.007 177.443 175.510 -0.124 0.000 1.019 48 N CA 1.447 54.485 53.050 -0.020 0.000 0.856 48 N CB -0.913 37.622 38.487 0.080 0.000 0.993 48 N HN 0.457 nan 8.380 nan 0.000 0.426 49 A N 1.316 124.081 122.820 -0.092 0.000 1.865 49 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 49 A C 2.115 179.578 177.584 -0.201 0.000 1.191 49 A CA 1.614 53.582 52.037 -0.114 0.000 0.623 49 A CB -0.380 18.577 19.000 -0.070 0.000 0.826 49 A HN 0.112 nan 8.150 nan 0.000 0.444 50 M N -0.567 118.854 119.600 -0.298 0.000 2.229 50 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 50 M C 2.117 178.198 176.300 -0.365 0.000 1.063 50 M CA 1.003 56.063 55.300 -0.401 0.000 1.114 50 M CB -1.427 30.806 32.600 -0.611 0.000 1.387 50 M HN 0.407 nan 8.290 nan 0.000 0.420 51 Q N 0.388 119.928 119.800 -0.434 0.000 2.084 51 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 51 Q C 2.120 177.987 176.000 -0.222 0.000 0.978 51 Q CA 1.396 56.969 55.803 -0.383 0.000 0.844 51 Q CB -0.432 28.007 28.738 -0.498 0.000 0.898 51 Q HN 0.549 nan 8.270 nan 0.000 0.426 52 K N 0.248 120.538 120.400 -0.184 0.000 2.026 52 K HA -0.070 4.249 4.320 -0.000 0.000 0.208 52 K C 2.215 178.748 176.600 -0.113 0.000 1.048 52 K CA 1.081 57.296 56.287 -0.120 0.000 0.929 52 K CB -0.007 32.436 32.500 -0.095 0.000 0.713 52 K HN 0.099 nan 8.250 nan 0.000 0.439 53 M N 0.151 119.670 119.600 -0.135 0.000 2.108 53 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 53 M C 2.372 178.611 176.300 -0.102 0.000 1.066 53 M CA 1.748 56.978 55.300 -0.116 0.000 1.107 53 M CB -0.374 32.143 32.600 -0.137 0.000 1.356 53 M HN 0.307 nan 8.290 nan 0.000 0.406 54 A N 0.402 123.145 122.820 -0.128 0.000 1.877 54 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 54 A C 2.377 179.916 177.584 -0.076 0.000 1.186 54 A CA 2.021 53.996 52.037 -0.103 0.000 0.620 54 A CB -0.973 17.951 19.000 -0.127 0.000 0.822 54 A HN 0.511 nan 8.150 nan 0.000 0.443 55 A N -0.231 122.541 122.820 -0.081 0.000 1.902 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 55 A C 1.644 179.202 177.584 -0.043 0.000 1.181 55 A CA 1.906 53.908 52.037 -0.058 0.000 0.623 55 A CB -0.497 18.468 19.000 -0.058 0.000 0.818 55 A HN 0.435 nan 8.150 nan 0.000 0.443 56 D N -0.353 120.020 120.400 -0.046 0.000 2.355 56 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 56 D C -0.170 176.116 176.300 -0.025 0.000 1.004 56 D CA 0.324 54.305 54.000 -0.032 0.000 0.880 56 D CB -0.158 40.622 40.800 -0.033 0.000 0.911 56 D HN 0.371 nan 8.370 nan 0.000 0.528 57 N N 0.483 119.165 118.700 -0.030 0.000 2.758 57 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 57 N C -0.160 175.345 175.510 -0.008 0.000 1.076 57 N CA 0.606 53.644 53.050 -0.019 0.000 0.696 57 N CB -1.687 36.793 38.487 -0.012 0.000 0.979 57 N HN 0.483 nan 8.380 nan 0.000 0.550 58 I N -5.580 114.981 120.570 -0.015 0.000 3.206 58 I HA 0.813 4.983 4.170 -0.000 0.000 0.313 58 I C 1.145 177.263 176.117 0.002 0.000 1.103 58 I CA -0.793 60.510 61.300 0.005 0.000 0.985 58 I CB 1.792 39.787 38.000 -0.009 0.000 1.240 58 I HN -0.128 nan 8.210 nan 0.000 0.464 59 G N 1.033 109.860 108.800 0.045 0.000 3.228 59 G HA2 0.705 4.665 3.960 -0.000 0.000 0.245 59 G HA3 0.705 4.665 3.960 -0.000 0.000 0.245 59 G C 0.019 174.828 174.900 -0.152 0.000 1.051 59 G CA 0.390 45.517 45.100 0.046 0.000 0.809 59 G HN 0.993 nan 8.290 nan 0.000 0.531 60 A N -0.029 122.607 122.820 -0.307 0.000 2.572 60 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 60 A C -1.737 175.714 177.584 -0.222 0.000 1.072 60 A CA -0.504 51.282 52.037 -0.418 0.000 0.691 60 A CB 1.330 19.762 19.000 -0.946 0.000 1.291 60 A HN 0.181 nan 8.150 nan 0.000 0.404 61 L N 2.016 123.143 121.223 -0.160 0.000 2.385 61 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 61 L C -0.893 175.929 176.870 -0.080 0.000 0.990 61 L CA -0.944 53.836 54.840 -0.100 0.000 0.821 61 L CB 1.770 43.783 42.059 -0.075 0.000 1.279 61 L HN 0.505 nan 8.230 nan 0.000 0.412 62 L N 3.867 125.054 121.223 -0.060 0.000 2.410 62 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 62 L C 0.070 176.921 176.870 -0.032 0.000 1.152 62 L CA 0.029 54.845 54.840 -0.040 0.000 0.855 62 L CB 1.024 43.065 42.059 -0.031 0.000 1.129 62 L HN 0.263 nan 8.230 nan 0.000 0.463 63 V N 5.284 125.183 119.914 -0.025 0.000 2.350 63 V HA 0.429 4.549 4.120 -0.000 0.000 0.276 63 V C 0.459 176.542 176.094 -0.018 0.000 1.028 63 V CA -0.482 61.807 62.300 -0.018 0.000 0.860 63 V CB 1.296 33.113 31.823 -0.011 0.000 0.990 63 V HN 0.628 nan 8.190 nan 0.000 0.453 64 M N 4.536 124.126 119.600 -0.017 0.000 2.528 64 M HA 0.624 5.104 4.480 -0.000 0.000 0.321 64 M C -0.691 175.601 176.300 -0.014 0.000 1.153 64 M CA -0.782 54.507 55.300 -0.018 0.000 0.951 64 M CB 1.969 34.558 32.600 -0.019 0.000 1.705 64 M HN 0.616 nan 8.290 nan 0.000 0.451 65 K N 1.738 122.130 120.400 -0.015 0.000 2.656 65 K HA 0.279 4.599 4.320 -0.000 0.000 0.253 65 K C -1.382 175.210 176.600 -0.013 0.000 1.002 65 K CA -0.171 56.109 56.287 -0.011 0.000 0.880 65 K CB 0.852 33.346 32.500 -0.008 0.000 1.232 65 K HN 0.677 nan 8.250 nan 0.000 0.456 66 D N 3.518 123.911 120.400 -0.012 0.000 2.697 66 D HA -0.154 4.486 4.640 -0.000 0.000 0.238 66 D C -0.416 175.875 176.300 -0.016 0.000 1.152 66 D CA 1.707 55.700 54.000 -0.012 0.000 0.666 66 D CB -1.038 39.756 40.800 -0.010 0.000 1.037 66 D HN 0.715 nan 8.370 nan 0.000 0.423 67 E N -4.613 115.576 120.200 -0.018 0.000 3.547 67 E HA -0.304 4.046 4.350 -0.000 0.000 0.300 67 E C 0.628 177.209 176.600 -0.032 0.000 0.857 67 E CA 2.014 58.400 56.400 -0.023 0.000 1.039 67 E CB -2.036 27.651 29.700 -0.021 0.000 1.524 67 E HN 1.018 nan 8.360 nan 0.000 0.457 68 K N -0.111 120.271 120.400 -0.031 0.000 2.185 68 K HA 0.760 5.080 4.320 -0.000 0.000 0.269 68 K C -0.272 176.304 176.600 -0.041 0.000 0.987 68 K CA -0.187 56.076 56.287 -0.039 0.000 0.865 68 K CB 1.352 33.833 32.500 -0.031 0.000 1.090 68 K HN 0.334 nan 8.250 nan 0.000 0.450 69 L N 4.217 125.404 121.223 -0.059 0.000 2.363 69 L HA 0.231 4.571 4.340 -0.000 0.000 0.286 69 L C 1.174 178.021 176.870 -0.038 0.000 1.106 69 L CA 0.030 54.838 54.840 -0.054 0.000 0.859 69 L CB 0.713 42.721 42.059 -0.085 0.000 1.223 69 L HN 0.607 nan 8.230 nan 0.000 0.446 70 V N 2.258 122.158 119.914 -0.023 0.000 3.506 70 V HA 0.686 4.805 4.120 -0.000 0.000 0.263 70 V C 0.792 176.883 176.094 -0.004 0.000 1.203 70 V CA 0.736 63.029 62.300 -0.012 0.000 1.133 70 V CB -0.694 31.124 31.823 -0.008 0.000 0.802 70 V HN 0.819 nan 8.190 nan 0.000 0.459 71 G N -0.669 108.128 108.800 -0.005 0.000 2.451 71 G HA2 0.566 4.526 3.960 -0.000 0.000 0.292 71 G HA3 0.566 4.526 3.960 -0.000 0.000 0.292 71 G C -2.002 172.897 174.900 -0.002 0.000 1.427 71 G CA -0.233 44.869 45.100 0.003 0.000 0.792 71 G HN 0.337 nan 8.290 nan 0.000 0.498 72 I N -0.074 120.498 120.570 0.003 0.000 2.582 72 I HA 0.702 4.872 4.170 -0.000 0.000 0.292 72 I C -1.512 174.598 176.117 -0.013 0.000 1.066 72 I CA -1.217 60.076 61.300 -0.012 0.000 1.053 72 I CB 1.899 39.896 38.000 -0.005 0.000 1.241 72 I HN 0.541 nan 8.210 nan 0.000 0.421 73 L N 8.029 129.232 121.223 -0.032 0.000 2.296 73 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 73 L C -0.258 176.585 176.870 -0.046 0.000 1.023 73 L CA 0.294 55.124 54.840 -0.016 0.000 0.812 73 L CB 1.545 43.599 42.059 -0.009 0.000 1.223 73 L HN 0.742 nan 8.230 nan 0.000 0.421 74 T N -0.366 114.187 114.554 -0.001 0.000 2.916 74 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 74 T C 0.704 175.445 174.700 0.070 0.000 1.064 74 T CA -0.612 61.484 62.100 -0.007 0.000 1.011 74 T CB 1.238 70.135 68.868 0.048 0.000 1.152 74 T HN 0.653 nan 8.240 nan 0.000 0.510 75 E N -0.096 120.153 120.200 0.081 0.000 2.160 75 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 75 E C 2.169 178.877 176.600 0.180 0.000 0.991 75 E CA 0.999 57.478 56.400 0.132 0.000 0.810 75 E CB -0.046 29.720 29.700 0.109 0.000 0.742 75 E HN 0.606 nan 8.360 nan 0.000 0.466 76 R N 0.964 121.549 120.500 0.141 0.000 2.075 76 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 76 R C 1.730 178.096 176.300 0.111 0.000 1.126 76 R CA 1.660 57.832 56.100 0.119 0.000 0.963 76 R CB 0.056 30.413 30.300 0.096 0.000 0.858 76 R HN 0.057 nan 8.270 nan 0.000 0.435 77 D N 0.008 120.473 120.400 0.109 0.000 2.116 77 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 77 D C 1.597 177.968 176.300 0.119 0.000 0.998 77 D CA 1.382 55.438 54.000 0.093 0.000 0.836 77 D CB -0.335 40.518 40.800 0.089 0.000 0.951 77 D HN 0.203 nan 8.370 nan 0.000 0.449 78 F N 1.729 121.700 119.950 0.034 0.000 2.102 78 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 78 F C 2.477 178.334 175.800 0.095 0.000 1.105 78 F CA 1.304 59.335 58.000 0.051 0.000 1.239 78 F CB -0.162 38.862 39.000 0.039 0.000 0.991 78 F HN -0.173 nan 8.300 nan 0.000 0.474 79 S N 0.048 115.823 115.700 0.125 0.000 2.453 79 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 79 S C 1.903 176.577 174.600 0.124 0.000 1.005 79 S CA 0.541 58.797 58.200 0.092 0.000 0.949 79 S CB -0.158 63.127 63.200 0.141 0.000 0.774 79 S HN 0.315 nan 8.310 nan 0.000 0.510 80 R N 0.954 121.487 120.500 0.054 0.000 2.206 80 R HA 0.255 4.595 4.340 -0.000 0.000 0.198 80 R C 1.477 177.684 176.300 -0.155 0.000 0.986 80 R CA 0.663 56.773 56.100 0.016 0.000 1.029 80 R CB -0.034 30.272 30.300 0.011 0.000 0.966 80 R HN 0.354 nan 8.270 nan 0.000 0.487 81 K N -0.129 120.162 120.400 -0.182 0.000 2.387 81 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 81 K C 1.976 178.384 176.600 -0.319 0.000 1.127 81 K CA 0.719 56.863 56.287 -0.239 0.000 0.950 81 K CB 0.341 32.773 32.500 -0.113 0.000 1.017 81 K HN 0.021 nan 8.250 nan 0.000 0.519 82 S N 1.468 116.971 115.700 -0.328 0.000 2.368 82 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 82 S C 2.278 176.742 174.600 -0.226 0.000 1.030 82 S CA 1.270 59.290 58.200 -0.300 0.000 0.999 82 S CB -0.734 62.078 63.200 -0.646 0.000 0.844 82 S HN 0.486 nan 8.310 nan 0.000 0.459 83 Y N 1.098 121.253 120.300 -0.242 0.000 2.516 83 Y HA 0.422 4.972 4.550 -0.000 0.000 0.291 83 Y C 1.787 177.636 175.900 -0.085 0.000 1.131 83 Y CA -0.039 57.974 58.100 -0.145 0.000 1.281 83 Y CB -0.600 37.775 38.460 -0.141 0.000 1.013 83 Y HN 0.167 nan 8.280 nan 0.000 0.554 84 L N 0.694 121.562 121.223 -0.593 0.000 2.492 84 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 84 L C 0.608 177.370 176.870 -0.179 0.000 1.132 84 L CA 0.040 54.651 54.840 -0.381 0.000 0.850 84 L CB -0.155 41.618 42.059 -0.476 0.000 0.966 84 L HN 0.191 nan 8.230 nan 0.000 0.454 85 L N 0.072 121.208 121.223 -0.144 0.000 2.436 85 L HA 0.178 4.518 4.340 -0.000 0.000 0.265 85 L C 0.789 177.637 176.870 -0.036 0.000 1.168 85 L CA 0.155 54.951 54.840 -0.074 0.000 0.815 85 L CB 0.429 42.455 42.059 -0.055 0.000 1.109 85 L HN 0.060 nan 8.230 nan 0.000 0.462 86 D N 3.425 123.812 120.400 -0.021 0.000 3.110 86 D HA 0.344 4.984 4.640 -0.000 0.000 0.254 86 D C -0.010 176.291 176.300 0.002 0.000 1.283 86 D CA -0.377 53.619 54.000 -0.006 0.000 0.944 86 D CB -0.165 40.631 40.800 -0.007 0.000 1.066 86 D HN 0.590 nan 8.370 nan 0.000 0.496 87 K N -0.960 119.445 120.400 0.009 0.000 2.598 87 K HA 0.610 4.930 4.320 -0.000 0.000 0.271 87 K C -3.401 173.219 176.600 0.033 0.000 0.947 87 K CA -1.315 54.983 56.287 0.018 0.000 0.854 87 K CB 1.640 34.150 32.500 0.016 0.000 1.401 87 K HN -0.005 nan 8.250 nan 0.000 0.415 88 P HA 0.076 nan 4.420 nan 0.000 0.274 88 P C 0.857 178.212 177.300 0.091 0.000 1.246 88 P CA -0.694 62.442 63.100 0.060 0.000 0.795 88 P CB 0.937 32.661 31.700 0.039 0.000 1.006 89 V N 1.359 121.361 119.914 0.147 0.000 2.407 89 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 89 V C 2.344 178.557 176.094 0.199 0.000 1.055 89 V CA 1.837 64.271 62.300 0.222 0.000 1.049 89 V CB -1.061 30.971 31.823 0.349 0.000 0.662 89 V HN 0.620 nan 8.190 nan 0.000 0.455 90 K N -0.456 120.018 120.400 0.124 0.000 2.362 90 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 90 K C 1.210 177.832 176.600 0.037 0.000 1.046 90 K CA 1.231 57.542 56.287 0.039 0.000 0.952 90 K CB -0.075 32.338 32.500 -0.144 0.000 0.753 90 K HN 0.355 nan 8.250 nan 0.000 0.466 91 D N 0.096 120.524 120.400 0.045 0.000 2.440 91 D HA 0.033 4.672 4.640 -0.000 0.000 0.216 91 D C -0.849 175.477 176.300 0.044 0.000 1.150 91 D CA 0.153 54.173 54.000 0.032 0.000 0.832 91 D CB 0.577 41.388 40.800 0.018 0.000 0.992 91 D HN -0.151 nan 8.370 nan 0.000 0.502 92 T N 0.477 115.072 114.554 0.068 0.000 2.797 92 T HA 0.384 4.734 4.350 -0.000 0.000 0.279 92 T C -0.087 174.655 174.700 0.070 0.000 0.991 92 T CA -0.621 61.519 62.100 0.067 0.000 0.979 92 T CB 2.071 70.990 68.868 0.086 0.000 0.943 92 T HN -0.050 nan 8.240 nan 0.000 0.444 93 Q N 1.401 121.232 119.800 0.051 0.000 2.259 93 Q HA 0.323 4.663 4.340 -0.000 0.000 0.246 93 Q C 1.246 177.275 176.000 0.049 0.000 0.920 93 Q CA -0.619 55.212 55.803 0.046 0.000 0.895 93 Q CB 1.315 30.071 28.738 0.031 0.000 1.220 93 Q HN 0.415 nan 8.270 nan 0.000 0.439 94 V N 2.763 122.703 119.914 0.045 0.000 2.324 94 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 94 V C 2.145 178.259 176.094 0.033 0.000 1.060 94 V CA 2.485 64.810 62.300 0.041 0.000 1.042 94 V CB -0.749 31.089 31.823 0.025 0.000 0.650 94 V HN 0.843 nan 8.190 nan 0.000 0.450 95 K N 0.401 120.816 120.400 0.024 0.000 2.209 95 K HA -0.221 4.099 4.320 -0.000 0.000 0.204 95 K C 1.688 178.298 176.600 0.017 0.000 1.048 95 K CA 1.965 58.262 56.287 0.017 0.000 0.940 95 K CB -0.400 32.108 32.500 0.012 0.000 0.729 95 K HN 0.548 nan 8.250 nan 0.000 0.451 96 E N 1.015 121.228 120.200 0.021 0.000 2.204 96 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 96 E C 1.922 178.529 176.600 0.012 0.000 0.989 96 E CA 1.476 57.884 56.400 0.014 0.000 0.824 96 E CB -0.146 29.564 29.700 0.016 0.000 0.756 96 E HN 0.718 nan 8.360 nan 0.000 0.477 97 I N -2.341 118.244 120.570 0.025 0.000 4.338 97 I HA 0.199 4.369 4.170 -0.000 0.000 0.329 97 I C 0.806 176.943 176.117 0.033 0.000 1.378 97 I CA -0.556 60.759 61.300 0.026 0.000 1.170 97 I CB 0.187 38.213 38.000 0.044 0.000 1.206 97 I HN -0.119 nan 8.210 nan 0.000 0.432 98 M N 1.539 121.157 119.600 0.030 0.000 2.232 98 M HA 0.334 4.814 4.480 -0.000 0.000 0.321 98 M C -0.212 176.101 176.300 0.022 0.000 1.101 98 M CA 0.569 55.885 55.300 0.026 0.000 1.181 98 M CB 0.074 32.684 32.600 0.018 0.000 1.432 98 M HN -0.040 nan 8.290 nan 0.000 0.457 99 T N 2.590 117.159 114.554 0.024 0.000 2.779 99 T HA 0.237 4.587 4.350 -0.000 0.000 0.296 99 T C 1.015 175.729 174.700 0.023 0.000 0.938 99 T CA -0.324 61.791 62.100 0.026 0.000 1.119 99 T CB 0.684 69.573 68.868 0.034 0.000 0.891 99 T HN 0.670 nan 8.240 nan 0.000 0.526 100 R N 1.506 122.019 120.500 0.022 0.000 2.156 100 R HA 0.074 4.414 4.340 -0.000 0.000 0.207 100 R C 0.585 176.902 176.300 0.028 0.000 1.040 100 R CA 0.495 56.607 56.100 0.020 0.000 1.013 100 R CB 0.334 30.643 30.300 0.015 0.000 0.931 100 R HN 0.563 nan 8.270 nan 0.000 0.465 101 Q N 1.821 121.641 119.800 0.034 0.000 2.571 101 Q HA 0.202 4.542 4.340 -0.000 0.000 0.222 101 Q C -0.928 175.109 176.000 0.062 0.000 1.167 101 Q CA -0.061 55.769 55.803 0.045 0.000 0.966 101 Q CB 1.615 30.375 28.738 0.036 0.000 1.274 101 Q HN -0.011 nan 8.270 nan 0.000 0.552 102 V N 1.707 121.671 119.914 0.083 0.000 2.432 102 V HA 0.334 4.454 4.120 -0.000 0.000 0.271 102 V C 0.512 176.713 176.094 0.178 0.000 1.046 102 V CA -0.668 61.696 62.300 0.108 0.000 0.945 102 V CB 1.026 32.901 31.823 0.087 0.000 0.992 102 V HN 0.688 nan 8.190 nan 0.000 0.471 103 A N 6.142 129.040 122.820 0.130 0.000 2.401 103 A HA 0.677 4.997 4.320 -0.000 0.000 0.259 103 A C -0.534 177.157 177.584 0.177 0.000 1.103 103 A CA -0.095 52.001 52.037 0.098 0.000 0.789 103 A CB 0.009 19.031 19.000 0.036 0.000 1.035 103 A HN 1.101 nan 8.150 nan 0.000 0.491 104 Y N -0.072 120.236 120.300 0.014 0.000 2.689 104 Y HA 0.739 5.289 4.550 -0.000 0.000 0.333 104 Y C -0.461 175.444 175.900 0.008 0.000 1.190 104 Y CA -1.117 56.991 58.100 0.014 0.000 1.063 104 Y CB 0.912 39.380 38.460 0.012 0.000 1.294 104 Y HN 0.888 nan 8.280 nan 0.000 0.466 105 V N -1.124 118.879 119.914 0.149 0.000 3.126 105 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 105 V C -1.321 174.881 176.094 0.179 0.000 1.138 105 V CA -0.571 61.755 62.300 0.043 0.000 1.034 105 V CB 1.709 33.544 31.823 0.020 0.000 1.075 105 V HN 1.066 nan 8.190 nan 0.000 0.442 106 D N -0.261 120.194 120.400 0.090 0.000 2.553 106 D HA 0.475 5.115 4.640 -0.000 0.000 0.249 106 D C 0.665 176.991 176.300 0.043 0.000 1.062 106 D CA -0.824 53.235 54.000 0.099 0.000 1.085 106 D CB 1.552 42.413 40.800 0.100 0.000 1.350 106 D HN 0.382 nan 8.370 nan 0.000 0.575 107 L N -0.362 120.880 121.223 0.032 0.000 2.362 107 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 107 L C 1.369 178.224 176.870 -0.025 0.000 1.134 107 L CA 1.013 55.854 54.840 0.001 0.000 0.807 107 L CB -0.675 41.385 42.059 0.003 0.000 0.927 107 L HN 0.436 nan 8.230 nan 0.000 0.447 108 N N -0.896 117.796 118.700 -0.013 0.000 2.415 108 N HA -0.028 4.712 4.740 -0.000 0.000 0.176 108 N C 0.348 175.848 175.510 -0.018 0.000 1.042 108 N CA -0.199 52.839 53.050 -0.020 0.000 0.902 108 N CB 0.039 38.520 38.487 -0.010 0.000 0.986 108 N HN 0.335 nan 8.380 nan 0.000 0.447 109 N N 0.674 119.366 118.700 -0.013 0.000 2.305 109 N HA -0.020 4.720 4.740 -0.000 0.000 0.232 109 N C 0.108 175.610 175.510 -0.013 0.000 1.274 109 N CA 0.515 53.556 53.050 -0.016 0.000 0.870 109 N CB 0.520 38.996 38.487 -0.018 0.000 1.105 109 N HN 0.135 nan 8.380 nan 0.000 0.436 110 T N -1.875 112.673 114.554 -0.010 0.000 2.948 110 T HA 0.227 4.577 4.350 -0.000 0.000 0.285 110 T C 1.149 175.848 174.700 -0.002 0.000 1.019 110 T CA -0.924 61.174 62.100 -0.002 0.000 1.013 110 T CB 1.014 69.882 68.868 0.001 0.000 1.117 110 T HN 0.598 nan 8.240 nan 0.000 0.533 111 N N 0.611 119.314 118.700 0.005 0.000 2.094 111 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 111 N C 1.591 177.099 175.510 -0.003 0.000 1.023 111 N CA 1.896 54.947 53.050 0.002 0.000 0.857 111 N CB -1.037 37.455 38.487 0.008 0.000 1.013 111 N HN 0.674 nan 8.380 nan 0.000 0.426 112 E N 0.885 121.084 120.200 -0.003 0.000 2.085 112 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 112 E C 1.235 177.829 176.600 -0.011 0.000 0.994 112 E CA 1.591 57.987 56.400 -0.006 0.000 0.801 112 E CB -0.601 29.097 29.700 -0.004 0.000 0.743 112 E HN 0.484 nan 8.360 nan 0.000 0.453 113 D N -0.152 120.241 120.400 -0.012 0.000 2.104 113 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 113 D C 2.241 178.528 176.300 -0.021 0.000 0.994 113 D CA 1.679 55.667 54.000 -0.019 0.000 0.830 113 D CB -0.998 39.788 40.800 -0.023 0.000 0.959 113 D HN 0.461 nan 8.370 nan 0.000 0.452 114 C N 0.683 119.973 119.300 -0.017 0.000 2.393 114 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 114 C C 2.908 177.887 174.990 -0.018 0.000 1.215 114 C CA 0.672 59.680 59.018 -0.016 0.000 1.743 114 C CB -0.919 26.814 27.740 -0.011 0.000 2.044 114 C HN 0.399 nan 8.230 nan 0.000 0.464 115 M N 0.748 120.338 119.600 -0.016 0.000 2.159 115 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 115 M C 2.497 178.786 176.300 -0.017 0.000 1.063 115 M CA 1.892 57.181 55.300 -0.017 0.000 1.110 115 M CB -0.570 32.021 32.600 -0.014 0.000 1.374 115 M HN 0.495 nan 8.290 nan 0.000 0.411 116 A N 0.669 123.479 122.820 -0.017 0.000 1.873 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 116 A C 2.097 179.670 177.584 -0.019 0.000 1.186 116 A CA 1.273 53.300 52.037 -0.017 0.000 0.616 116 A CB -0.836 18.153 19.000 -0.017 0.000 0.823 116 A HN 0.428 nan 8.150 nan 0.000 0.442 117 L N -0.652 120.557 121.223 -0.022 0.000 2.017 117 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 117 L C 2.508 179.368 176.870 -0.017 0.000 1.073 117 L CA 1.323 56.149 54.840 -0.024 0.000 0.745 117 L CB -0.521 41.520 42.059 -0.031 0.000 0.894 117 L HN 0.363 nan 8.230 nan 0.000 0.432 118 I N -0.629 119.930 120.570 -0.018 0.000 2.163 118 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 118 I C 2.487 178.594 176.117 -0.017 0.000 1.085 118 I CA 1.669 62.957 61.300 -0.020 0.000 1.347 118 I CB -0.399 37.582 38.000 -0.032 0.000 1.044 118 I HN 0.284 nan 8.210 nan 0.000 0.408 119 T N -0.051 114.493 114.554 -0.016 0.000 2.732 119 T HA -0.104 4.246 4.350 -0.000 0.000 0.261 119 T C 1.777 176.471 174.700 -0.009 0.000 1.040 119 T CA 1.152 63.245 62.100 -0.013 0.000 1.145 119 T CB -0.106 68.754 68.868 -0.013 0.000 0.866 119 T HN 0.285 nan 8.240 nan 0.000 0.427 120 E N 1.110 121.304 120.200 -0.010 0.000 2.170 120 E HA 0.145 4.495 4.350 -0.000 0.000 0.191 120 E C 1.981 178.578 176.600 -0.006 0.000 0.981 120 E CA 0.630 57.025 56.400 -0.008 0.000 0.830 120 E CB -0.302 29.392 29.700 -0.011 0.000 0.775 120 E HN 0.513 nan 8.360 nan 0.000 0.470 121 M N -0.038 119.558 119.600 -0.006 0.000 2.595 121 M HA 0.118 4.598 4.480 -0.000 0.000 0.248 121 M C -0.191 176.112 176.300 0.005 0.000 1.119 121 M CA 0.188 55.487 55.300 -0.001 0.000 1.079 121 M CB 0.056 32.654 32.600 -0.002 0.000 1.472 121 M HN -0.116 nan 8.290 nan 0.000 0.501 122 R N 0.566 121.067 120.500 0.002 0.000 3.267 122 R HA -0.109 4.231 4.340 -0.000 0.000 0.254 122 R C -0.978 175.330 176.300 0.014 0.000 0.993 122 R CA 0.331 56.434 56.100 0.005 0.000 0.670 122 R CB -2.466 27.839 30.300 0.009 0.000 1.125 122 R HN 0.380 nan 8.270 nan 0.000 0.434 123 V N -3.410 116.511 119.914 0.012 0.000 2.604 123 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 123 V C 1.051 177.139 176.094 -0.010 0.000 1.043 123 V CA -1.088 61.230 62.300 0.029 0.000 0.888 123 V CB 2.138 33.991 31.823 0.050 0.000 0.995 123 V HN 0.209 nan 8.190 nan 0.000 0.429 124 R N 0.461 120.938 120.500 -0.038 0.000 2.276 124 R HA 0.259 4.599 4.340 -0.000 0.000 0.196 124 R C -0.374 175.659 176.300 -0.444 0.000 0.961 124 R CA 0.436 56.393 56.100 -0.239 0.000 1.024 124 R CB 0.041 30.139 30.300 -0.337 0.000 0.940 124 R HN 0.875 nan 8.270 nan 0.000 0.480 125 H N -0.773 118.307 119.070 0.016 0.000 2.637 125 H HA 0.417 4.973 4.556 -0.000 0.000 0.363 125 H C -1.132 174.211 175.328 0.026 0.000 1.131 125 H CA -0.611 55.447 56.048 0.017 0.000 1.183 125 H CB 1.905 31.678 29.762 0.018 0.000 1.637 125 H HN -0.149 nan 8.280 nan 0.000 0.531 126 L N 4.079 125.385 121.223 0.138 0.000 2.415 126 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 126 L C -2.603 174.335 176.870 0.113 0.000 0.984 126 L CA -2.099 52.808 54.840 0.111 0.000 0.853 126 L CB 1.808 43.906 42.059 0.066 0.000 1.215 126 L HN 0.388 nan 8.230 nan 0.000 0.419 127 P HA 0.036 nan 4.420 nan 0.000 0.268 127 P C -0.727 176.645 177.300 0.120 0.000 1.208 127 P CA -0.120 63.035 63.100 0.092 0.000 0.777 127 P CB 0.826 32.565 31.700 0.065 0.000 0.875 128 V N 4.012 123.971 119.914 0.076 0.000 2.384 128 V HA 0.293 4.413 4.120 -0.000 0.000 0.287 128 V C 0.025 176.154 176.094 0.057 0.000 1.020 128 V CA -0.410 61.943 62.300 0.089 0.000 0.850 128 V CB 1.022 32.872 31.823 0.045 0.000 0.987 128 V HN 0.310 nan 8.190 nan 0.000 0.436 129 L N 4.167 125.437 121.223 0.078 0.000 2.334 129 L HA 0.729 5.069 4.340 -0.000 0.000 0.273 129 L C -0.423 176.467 176.870 0.033 0.000 1.013 129 L CA -0.045 54.779 54.840 -0.028 0.000 0.816 129 L CB 1.781 43.674 42.059 -0.276 0.000 1.278 129 L HN 0.642 nan 8.230 nan 0.000 0.431 130 D N 1.578 121.981 120.400 0.005 0.000 2.788 130 D HA 0.290 4.930 4.640 -0.000 0.000 0.247 130 D C -0.883 175.417 176.300 0.001 0.000 1.236 130 D CA -0.195 53.817 54.000 0.021 0.000 0.898 130 D CB 1.121 41.938 40.800 0.028 0.000 1.401 130 D HN 0.532 nan 8.370 nan 0.000 0.549 131 D N 3.134 123.538 120.400 0.007 0.000 2.751 131 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 131 D C 1.056 177.343 176.300 -0.021 0.000 1.149 131 D CA 1.580 55.579 54.000 -0.001 0.000 0.682 131 D CB -1.305 39.494 40.800 -0.001 0.000 1.068 131 D HN 0.927 nan 8.370 nan 0.000 0.429 132 G N -1.219 107.554 108.800 -0.044 0.000 2.162 132 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.260 132 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.260 132 G C 0.173 175.022 174.900 -0.085 0.000 0.976 132 G CA 0.651 45.704 45.100 -0.079 0.000 0.655 132 G HN 0.381 nan 8.290 nan 0.000 0.533 133 K N 0.449 120.811 120.400 -0.065 0.000 2.221 133 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 133 K C 0.266 176.835 176.600 -0.052 0.000 0.944 133 K CA -0.828 55.428 56.287 -0.051 0.000 0.823 133 K CB 2.562 35.046 32.500 -0.027 0.000 1.113 133 K HN 0.069 nan 8.250 nan 0.000 0.431 134 V N 4.761 124.645 119.914 -0.050 0.000 2.479 134 V HA 0.038 4.158 4.120 -0.000 0.000 0.281 134 V C 1.449 177.548 176.094 0.008 0.000 1.031 134 V CA 0.212 62.493 62.300 -0.032 0.000 1.038 134 V CB -0.198 31.605 31.823 -0.033 0.000 0.981 134 V HN 0.755 nan 8.190 nan 0.000 0.478 135 I N 1.811 122.403 120.570 0.036 0.000 4.240 135 I HA 0.765 4.935 4.170 -0.000 0.000 0.331 135 I C 0.673 176.872 176.117 0.136 0.000 1.381 135 I CA 0.181 61.540 61.300 0.100 0.000 1.136 135 I CB 0.672 38.746 38.000 0.122 0.000 1.137 135 I HN 0.656 nan 8.210 nan 0.000 0.411 136 G N 1.340 110.171 108.800 0.053 0.000 2.322 136 G HA2 0.502 4.462 3.960 -0.000 0.000 0.295 136 G HA3 0.502 4.462 3.960 -0.000 0.000 0.295 136 G C -2.446 172.457 174.900 0.004 0.000 1.369 136 G CA -0.648 44.453 45.100 0.003 0.000 0.821 136 G HN 0.163 nan 8.290 nan 0.000 0.536 137 L N -0.329 120.891 121.223 -0.005 0.000 2.455 137 L HA 0.830 5.170 4.340 -0.000 0.000 0.264 137 L C -1.333 175.550 176.870 0.022 0.000 0.968 137 L CA -0.853 54.003 54.840 0.027 0.000 0.827 137 L CB 1.852 43.935 42.059 0.040 0.000 1.317 137 L HN 0.566 nan 8.230 nan 0.000 0.407 138 L N 3.548 124.793 121.223 0.037 0.000 2.334 138 L HA 0.719 5.059 4.340 -0.000 0.000 0.276 138 L C -0.153 176.736 176.870 0.033 0.000 1.014 138 L CA -0.394 54.459 54.840 0.021 0.000 0.815 138 L CB 2.179 44.241 42.059 0.004 0.000 1.268 138 L HN 0.757 nan 8.230 nan 0.000 0.428 139 S N 1.384 117.082 115.700 -0.003 0.000 2.677 139 S HA 0.435 4.905 4.470 -0.000 0.000 0.304 139 S C 0.816 175.357 174.600 -0.099 0.000 1.108 139 S CA -0.799 57.347 58.200 -0.089 0.000 0.944 139 S CB 1.582 64.722 63.200 -0.100 0.000 1.127 139 S HN 0.697 nan 8.310 nan 0.000 0.511 140 I N 1.159 121.636 120.570 -0.154 0.000 2.248 140 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 140 I C 2.132 178.209 176.117 -0.068 0.000 1.107 140 I CA 2.097 63.336 61.300 -0.100 0.000 1.373 140 I CB -0.822 37.112 38.000 -0.109 0.000 1.055 140 I HN 0.927 nan 8.210 nan 0.000 0.418 141 G N -0.059 108.699 108.800 -0.070 0.000 2.408 141 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 141 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 141 G C 1.275 176.159 174.900 -0.027 0.000 1.150 141 G CA 0.903 45.979 45.100 -0.040 0.000 0.776 141 G HN 0.372 nan 8.290 nan 0.000 0.542 142 D N 0.546 120.931 120.400 -0.026 0.000 2.117 142 D HA -0.082 4.557 4.640 -0.000 0.000 0.197 142 D C 2.516 178.806 176.300 -0.016 0.000 0.987 142 D CA 0.439 54.429 54.000 -0.017 0.000 0.829 142 D CB -0.091 40.701 40.800 -0.014 0.000 0.961 142 D HN 0.133 nan 8.370 nan 0.000 0.460 143 L N 0.725 121.935 121.223 -0.022 0.000 2.109 143 L HA -0.078 4.261 4.340 -0.000 0.000 0.207 143 L C 2.558 179.419 176.870 -0.015 0.000 1.086 143 L CA 0.758 55.588 54.840 -0.017 0.000 0.760 143 L CB -0.946 41.100 42.059 -0.021 0.000 0.910 143 L HN -0.032 nan 8.230 nan 0.000 0.437 144 V N 0.042 119.945 119.914 -0.018 0.000 2.358 144 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 144 V C 2.624 178.711 176.094 -0.011 0.000 1.047 144 V CA 1.617 63.908 62.300 -0.015 0.000 1.035 144 V CB -0.500 31.312 31.823 -0.018 0.000 0.658 144 V HN 0.433 nan 8.190 nan 0.000 0.452 145 K N 0.088 120.482 120.400 -0.011 0.000 2.097 145 K HA -0.274 4.046 4.320 -0.000 0.000 0.206 145 K C 1.915 178.512 176.600 -0.006 0.000 1.049 145 K CA 2.112 58.395 56.287 -0.008 0.000 0.933 145 K CB -0.253 32.243 32.500 -0.007 0.000 0.717 145 K HN 0.554 nan 8.250 nan 0.000 0.442 146 D N -0.138 120.259 120.400 -0.005 0.000 2.097 146 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 146 D C 1.698 177.996 176.300 -0.003 0.000 0.989 146 D CA 1.553 55.552 54.000 -0.002 0.000 0.827 146 D CB -0.052 40.748 40.800 0.000 0.000 0.966 146 D HN 0.310 nan 8.370 nan 0.000 0.456 147 A N 0.511 123.328 122.820 -0.004 0.000 1.940 147 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 147 A C 2.394 179.976 177.584 -0.004 0.000 1.176 147 A CA 1.665 53.700 52.037 -0.004 0.000 0.631 147 A CB -1.016 17.981 19.000 -0.006 0.000 0.814 147 A HN 0.602 nan 8.150 nan 0.000 0.446 148 I N -3.960 116.607 120.570 -0.005 0.000 3.603 148 I HA 0.154 4.324 4.170 -0.000 0.000 0.297 148 I C 0.710 176.824 176.117 -0.004 0.000 1.269 148 I CA 0.097 61.394 61.300 -0.005 0.000 1.361 148 I CB 0.065 38.062 38.000 -0.005 0.000 1.063 148 I HN 0.042 nan 8.210 nan 0.000 0.448 149 S N 0.000 115.697 115.700 -0.004 0.000 2.498 149 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 149 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 149 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517