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 3g66_1_B DATA FIRST_RESID 47 DATA SEQUENCE NEVIKEFDET VSQMDKAELE ERWRLAQAFN ATLKPSEILD PFTEXXKKKG DATA SEQUENCE VSEYANMLKV HERIGYVEIP AIDQEIPMYV GTSEDILQKG AGLLEGASLP DATA SEQUENCE VGGENTHTVI TAHRGLPTAE LFSQLDKMKK GDIFYLHVLD QVLAYQVDQI DATA SEQUENCE VTVEPNDFEP VLIQHGEDYA TLLTCTPYMI NSHRLLVRGK RIPYTAPI 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 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.472 175.510 -0.064 0.000 1.280 47 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 47 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 48 E N 0.603 120.784 120.200 -0.032 0.000 2.077 48 E HA 0.037 4.388 4.350 0.001 0.000 0.193 48 E C 2.283 178.880 176.600 -0.005 0.000 0.989 48 E CA 1.845 58.237 56.400 -0.014 0.000 0.800 48 E CB -1.020 28.680 29.700 -0.000 0.000 0.746 48 E HN 0.699 nan 8.360 nan 0.000 0.452 49 V N 0.738 120.649 119.914 -0.005 0.000 2.358 49 V HA -0.202 3.918 4.120 0.001 0.000 0.246 49 V C 2.524 178.618 176.094 0.000 0.000 1.047 49 V CA 1.582 63.896 62.300 0.023 0.000 1.035 49 V CB -0.367 31.480 31.823 0.039 0.000 0.658 49 V HN 0.542 nan 8.190 nan 0.000 0.452 50 I N 0.056 120.550 120.570 -0.126 0.000 2.226 50 I HA -0.198 3.972 4.170 0.001 0.000 0.245 50 I C 2.362 178.420 176.117 -0.099 0.000 1.100 50 I CA 1.533 62.652 61.300 -0.303 0.000 1.374 50 I CB -1.239 36.369 38.000 -0.653 0.000 1.057 50 I HN 0.334 nan 8.210 nan 0.000 0.413 51 K N 0.485 120.847 120.400 -0.062 0.000 2.057 51 K HA -0.179 4.141 4.320 0.001 0.000 0.207 51 K C 2.032 178.666 176.600 0.057 0.000 1.049 51 K CA 1.379 57.667 56.287 0.002 0.000 0.931 51 K CB -0.104 32.391 32.500 -0.008 0.000 0.714 51 K HN 0.373 nan 8.250 nan 0.000 0.440 52 E N 0.053 120.295 120.200 0.070 0.000 2.051 52 E HA -0.205 4.146 4.350 0.001 0.000 0.192 52 E C 1.824 178.509 176.600 0.142 0.000 0.991 52 E CA 1.144 57.600 56.400 0.094 0.000 0.799 52 E CB -0.176 29.583 29.700 0.099 0.000 0.748 52 E HN 0.223 nan 8.360 nan 0.000 0.449 53 F N 2.410 122.392 119.950 0.054 0.000 2.065 53 F HA -0.263 4.265 4.527 0.000 0.000 0.298 53 F C 1.804 177.668 175.800 0.105 0.000 1.112 53 F CA 1.815 59.868 58.000 0.089 0.000 1.212 53 F CB -0.085 38.980 39.000 0.107 0.000 0.975 53 F HN -0.089 nan 8.300 nan 0.000 0.476 54 D N 0.002 120.506 120.400 0.174 0.000 2.144 54 D HA -0.175 4.465 4.640 0.001 0.000 0.199 54 D C 2.117 178.401 176.300 -0.027 0.000 0.984 54 D CA 1.430 55.479 54.000 0.081 0.000 0.834 54 D CB -0.367 40.568 40.800 0.225 0.000 0.955 54 D HN 0.421 nan 8.370 nan 0.000 0.465 55 E N 0.370 120.571 120.200 0.001 0.000 2.047 55 E HA -0.115 4.235 4.350 0.001 0.000 0.191 55 E C 1.853 178.428 176.600 -0.042 0.000 0.987 55 E CA 1.557 57.952 56.400 -0.009 0.000 0.799 55 E CB -0.400 29.309 29.700 0.015 0.000 0.752 55 E HN 0.069 nan 8.360 nan 0.000 0.449 56 T N 0.052 114.570 114.554 -0.060 0.000 2.708 56 T HA -0.120 4.231 4.350 0.001 0.000 0.266 56 T C 1.908 176.515 174.700 -0.155 0.000 1.037 56 T CA 1.508 63.563 62.100 -0.074 0.000 1.146 56 T CB -0.430 68.411 68.868 -0.046 0.000 0.865 56 T HN 0.026 nan 8.240 nan 0.000 0.435 57 V N 2.365 122.109 119.914 -0.283 0.000 2.407 57 V HA -0.182 3.938 4.120 0.001 0.000 0.248 57 V C 2.821 178.829 176.094 -0.142 0.000 1.055 57 V CA 1.983 64.119 62.300 -0.274 0.000 1.049 57 V CB -0.997 30.571 31.823 -0.425 0.000 0.662 57 V HN 0.693 nan 8.190 nan 0.000 0.455 58 S N -0.054 115.585 115.700 -0.103 0.000 2.442 58 S HA -0.270 4.201 4.470 0.001 0.000 0.236 58 S C 1.717 176.288 174.600 -0.048 0.000 1.007 58 S CA 1.599 59.765 58.200 -0.057 0.000 0.965 58 S CB -0.372 62.810 63.200 -0.031 0.000 0.773 58 S HN 0.732 nan 8.310 nan 0.000 0.504 59 Q N 0.023 119.792 119.800 -0.051 0.000 2.319 59 Q HA 0.385 4.726 4.340 0.001 0.000 0.202 59 Q C 0.107 176.083 176.000 -0.039 0.000 0.896 59 Q CA -0.063 55.719 55.803 -0.035 0.000 0.942 59 Q CB 0.133 28.857 28.738 -0.022 0.000 1.083 59 Q HN 0.600 nan 8.270 nan 0.000 0.510 60 M N 0.984 120.550 119.600 -0.056 0.000 2.242 60 M HA 0.070 4.550 4.480 0.001 0.000 0.344 60 M C -0.132 176.145 176.300 -0.039 0.000 1.140 60 M CA -0.314 54.955 55.300 -0.052 0.000 1.160 60 M CB 0.542 33.099 32.600 -0.071 0.000 1.491 60 M HN -0.046 nan 8.290 nan 0.000 0.459 61 D N 1.368 121.751 120.400 -0.028 0.000 2.455 61 D HA -0.015 4.626 4.640 0.001 0.000 0.241 61 D C 0.823 177.111 176.300 -0.021 0.000 1.138 61 D CA 0.189 54.176 54.000 -0.021 0.000 0.877 61 D CB 0.952 41.744 40.800 -0.013 0.000 1.187 61 D HN 0.420 nan 8.370 nan 0.000 0.451 62 K N 3.384 123.770 120.400 -0.023 0.000 2.063 62 K HA -0.154 4.166 4.320 0.001 0.000 0.208 62 K C 1.682 178.274 176.600 -0.013 0.000 1.048 62 K CA 1.821 58.092 56.287 -0.026 0.000 0.928 62 K CB -0.448 32.034 32.500 -0.030 0.000 0.713 62 K HN 0.501 nan 8.250 nan 0.000 0.442 63 A N 0.451 123.267 122.820 -0.006 0.000 1.930 63 A HA -0.155 4.166 4.320 0.001 0.000 0.217 63 A C 2.159 179.752 177.584 0.015 0.000 1.175 63 A CA 1.708 53.748 52.037 0.005 0.000 0.627 63 A CB -0.561 18.442 19.000 0.004 0.000 0.815 63 A HN 0.558 nan 8.150 nan 0.000 0.443 64 E N -0.002 120.204 120.200 0.010 0.000 2.077 64 E HA -0.167 4.183 4.350 0.001 0.000 0.193 64 E C 1.932 178.551 176.600 0.032 0.000 0.989 64 E CA 1.118 57.527 56.400 0.016 0.000 0.800 64 E CB -0.209 29.493 29.700 0.003 0.000 0.746 64 E HN 0.627 nan 8.360 nan 0.000 0.452 65 L N 0.656 121.891 121.223 0.022 0.000 2.046 65 L HA -0.204 4.137 4.340 0.001 0.000 0.208 65 L C 2.476 179.399 176.870 0.089 0.000 1.077 65 L CA 1.560 56.425 54.840 0.042 0.000 0.747 65 L CB -0.365 41.692 42.059 -0.004 0.000 0.896 65 L HN 0.159 nan 8.230 nan 0.000 0.432 66 E N -0.354 119.880 120.200 0.057 0.000 2.077 66 E HA -0.268 4.082 4.350 0.001 0.000 0.193 66 E C 2.052 178.736 176.600 0.139 0.000 0.989 66 E CA 1.211 57.664 56.400 0.088 0.000 0.800 66 E CB 0.013 29.737 29.700 0.040 0.000 0.746 66 E HN 0.320 nan 8.360 nan 0.000 0.452 67 E N 1.206 121.463 120.200 0.095 0.000 2.072 67 E HA -0.149 4.202 4.350 0.001 0.000 0.191 67 E C 1.867 178.527 176.600 0.100 0.000 0.985 67 E CA 1.272 57.724 56.400 0.086 0.000 0.801 67 E CB 0.045 29.777 29.700 0.053 0.000 0.750 67 E HN 0.084 nan 8.360 nan 0.000 0.452 68 R N -0.600 119.964 120.500 0.108 0.000 2.091 68 R HA -0.131 4.209 4.340 0.001 0.000 0.238 68 R C 2.315 178.693 176.300 0.131 0.000 1.136 68 R CA 1.539 57.698 56.100 0.098 0.000 0.959 68 R CB -0.635 29.725 30.300 0.100 0.000 0.856 68 R HN 0.401 nan 8.270 nan 0.000 0.437 69 W N 1.807 123.116 121.300 0.015 0.000 2.358 69 W HA -0.171 4.490 4.660 0.001 0.000 0.303 69 W C 1.771 178.310 176.519 0.034 0.000 1.208 69 W CA 1.407 58.766 57.345 0.025 0.000 1.274 69 W CB -0.118 29.354 29.460 0.020 0.000 1.138 69 W HN 0.093 nan 8.180 nan 0.000 0.515 70 R N -0.012 120.601 120.500 0.188 0.000 2.081 70 R HA -0.174 4.166 4.340 0.001 0.000 0.235 70 R C 2.363 178.683 176.300 0.033 0.000 1.131 70 R CA 1.601 57.760 56.100 0.099 0.000 0.960 70 R CB -0.862 29.502 30.300 0.107 0.000 0.856 70 R HN 0.263 nan 8.270 nan 0.000 0.436 71 L N 0.016 121.258 121.223 0.033 0.000 2.083 71 L HA -0.179 4.162 4.340 0.001 0.000 0.209 71 L C 2.634 179.516 176.870 0.020 0.000 1.083 71 L CA 1.255 56.114 54.840 0.032 0.000 0.752 71 L CB -0.515 41.561 42.059 0.028 0.000 0.899 71 L HN 0.258 nan 8.230 nan 0.000 0.433 72 A N -0.633 122.141 122.820 -0.078 0.000 1.898 72 A HA -0.213 4.107 4.320 0.001 0.000 0.216 72 A C 2.218 179.752 177.584 -0.083 0.000 1.181 72 A CA 1.261 53.220 52.037 -0.130 0.000 0.620 72 A CB -0.381 18.419 19.000 -0.335 0.000 0.819 72 A HN 0.440 nan 8.150 nan 0.000 0.442 73 Q N -0.588 119.108 119.800 -0.173 0.000 2.084 73 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 73 Q C 2.407 178.407 176.000 -0.001 0.000 0.978 73 Q CA 1.409 57.150 55.803 -0.102 0.000 0.844 73 Q CB -0.374 28.314 28.738 -0.083 0.000 0.898 73 Q HN 0.684 nan 8.270 nan 0.000 0.426 74 A N 0.455 123.291 122.820 0.027 0.000 1.930 74 A HA -0.184 4.137 4.320 0.001 0.000 0.217 74 A C 1.851 179.474 177.584 0.064 0.000 1.175 74 A CA 1.011 53.074 52.037 0.042 0.000 0.627 74 A CB -0.768 18.262 19.000 0.051 0.000 0.815 74 A HN 0.470 nan 8.150 nan 0.000 0.443 75 F N 1.424 121.361 119.950 -0.022 0.000 2.095 75 F HA -0.226 4.301 4.527 0.001 0.000 0.298 75 F C 1.949 177.751 175.800 0.004 0.000 1.104 75 F CA 2.116 60.118 58.000 0.003 0.000 1.232 75 F CB -0.215 38.798 39.000 0.023 0.000 0.987 75 F HN 0.202 nan 8.300 nan 0.000 0.475 76 N N 0.659 119.436 118.700 0.128 0.000 2.223 76 N HA -0.118 4.622 4.740 0.001 0.000 0.185 76 N C 1.867 177.333 175.510 -0.073 0.000 1.016 76 N CA 1.321 54.392 53.050 0.036 0.000 0.863 76 N CB -0.640 37.895 38.487 0.080 0.000 0.983 76 N HN 0.454 nan 8.380 nan 0.000 0.429 77 A N -0.169 122.615 122.820 -0.061 0.000 1.968 77 A HA -0.058 4.263 4.320 0.001 0.000 0.217 77 A C 2.079 179.604 177.584 -0.098 0.000 1.169 77 A CA 1.796 53.798 52.037 -0.059 0.000 0.638 77 A CB -0.709 18.273 19.000 -0.029 0.000 0.812 77 A HN 0.449 nan 8.150 nan 0.000 0.446 78 T N -2.636 111.823 114.554 -0.159 0.000 3.107 78 T HA 0.315 4.665 4.350 0.001 0.000 0.249 78 T C 0.415 174.959 174.700 -0.259 0.000 1.096 78 T CA -0.141 61.855 62.100 -0.173 0.000 1.012 78 T CB -0.467 68.316 68.868 -0.142 0.000 0.977 78 T HN 0.157 nan 8.240 nan 0.000 0.527 79 L N 2.704 123.713 121.223 -0.357 0.000 2.410 79 L HA 0.343 4.684 4.340 0.001 0.000 0.273 79 L C 0.026 176.783 176.870 -0.188 0.000 1.144 79 L CA -0.384 54.221 54.840 -0.391 0.000 0.863 79 L CB 0.264 42.053 42.059 -0.450 0.000 1.140 79 L HN 0.062 nan 8.230 nan 0.000 0.463 80 K N 6.304 126.613 120.400 -0.152 0.000 2.355 80 K HA 0.224 4.544 4.320 0.001 0.000 0.270 80 K C -2.070 174.492 176.600 -0.062 0.000 1.003 80 K CA -1.166 55.071 56.287 -0.084 0.000 0.957 80 K CB -0.183 32.276 32.500 -0.069 0.000 0.939 80 K HN 0.542 nan 8.250 nan 0.000 0.482 81 P HA -0.249 nan 4.420 nan 0.000 0.037 81 P C -1.380 175.909 177.300 -0.018 0.000 0.742 81 P CA 1.366 64.457 63.100 -0.014 0.000 1.035 81 P CB -0.599 31.094 31.700 -0.012 0.000 1.872 82 S N 0.424 116.117 115.700 -0.012 0.000 2.615 82 S HA 0.545 5.016 4.470 0.001 0.000 0.268 82 S C -0.693 173.907 174.600 0.000 0.000 1.146 82 S CA -0.881 57.313 58.200 -0.011 0.000 0.818 82 S CB 1.302 64.488 63.200 -0.024 0.000 1.111 82 S HN 0.202 nan 8.310 nan 0.000 0.465 83 E N 1.173 121.375 120.200 0.004 0.000 2.313 83 E HA 0.446 4.797 4.350 0.001 0.000 0.276 83 E C -0.896 175.720 176.600 0.027 0.000 1.031 83 E CA -0.569 55.842 56.400 0.019 0.000 0.857 83 E CB 0.402 30.112 29.700 0.016 0.000 1.040 83 E HN 0.453 nan 8.360 nan 0.000 0.408 84 I N 6.330 126.937 120.570 0.061 0.000 2.306 84 I HA 0.147 4.318 4.170 0.001 0.000 0.288 84 I C -0.164 176.050 176.117 0.161 0.000 1.036 84 I CA -0.716 60.639 61.300 0.092 0.000 1.221 84 I CB -0.082 37.968 38.000 0.083 0.000 1.385 84 I HN 0.367 nan 8.210 nan 0.000 0.472 85 L N 3.180 124.441 121.223 0.063 0.000 2.379 85 L HA 0.581 4.922 4.340 0.001 0.000 0.269 85 L C 0.282 177.106 176.870 -0.076 0.000 1.084 85 L CA -0.583 54.235 54.840 -0.037 0.000 0.802 85 L CB 0.120 42.141 42.059 -0.063 0.000 1.175 85 L HN 0.327 nan 8.230 nan 0.000 0.448 86 D N 2.597 122.802 120.400 -0.325 0.000 2.502 86 D HA 0.036 4.676 4.640 0.001 0.000 0.249 86 D C -1.525 174.708 176.300 -0.112 0.000 1.188 86 D CA -1.005 52.810 54.000 -0.310 0.000 0.890 86 D CB 0.872 41.426 40.800 -0.410 0.000 1.140 86 D HN 0.514 nan 8.370 nan 0.000 0.505 87 P HA -0.055 nan 4.420 nan 0.000 0.236 87 P C 0.875 177.972 177.300 -0.338 0.000 1.177 87 P CA 0.610 63.549 63.100 -0.269 0.000 0.773 87 P CB 0.097 31.535 31.700 -0.437 0.000 0.878 88 F N 0.554 120.498 119.950 -0.010 0.000 2.530 88 F HA 0.010 4.537 4.527 0.001 0.000 0.292 88 F C 2.510 178.306 175.800 -0.008 0.000 1.109 88 F CA 1.596 59.599 58.000 0.004 0.000 1.450 88 F CB -1.039 37.980 39.000 0.032 0.000 1.114 88 F HN -0.022 nan 8.300 nan 0.000 0.560 89 T N -2.709 111.916 114.554 0.119 0.000 2.988 89 T HA 0.235 4.585 4.350 0.001 0.000 0.240 89 T C 1.288 175.989 174.700 0.003 0.000 1.014 89 T CA 0.663 62.790 62.100 0.046 0.000 1.155 89 T CB -0.977 67.893 68.868 0.003 0.000 0.872 89 T HN 0.121 nan 8.240 nan 0.000 0.440 94 K N -0.413 119.978 120.400 -0.015 0.000 2.536 94 K HA 1.055 5.376 4.320 0.001 0.000 0.269 94 K C 0.714 177.304 176.600 -0.017 0.000 0.965 94 K CA 1.259 57.535 56.287 -0.018 0.000 0.860 94 K CB 0.125 32.617 32.500 -0.013 0.000 1.423 94 K HN 2.724 nan 8.250 nan 0.000 0.438 95 K N -1.326 119.061 120.400 -0.023 0.000 1.970 95 K HA 0.365 4.686 4.320 0.001 0.000 0.407 95 K C 1.604 178.198 176.600 -0.009 0.000 1.724 95 K CA 1.739 58.016 56.287 -0.018 0.000 0.807 95 K CB -1.984 30.509 32.500 -0.012 0.000 1.153 95 K HN 3.115 nan 8.250 nan 0.000 0.789 96 G N -4.443 104.357 108.800 0.001 0.000 2.337 96 G HA2 0.648 4.609 3.960 0.001 0.000 0.310 96 G HA3 0.648 4.609 3.960 0.001 0.000 0.310 96 G C -0.360 174.553 174.900 0.021 0.000 1.534 96 G CA 0.480 45.587 45.100 0.012 0.000 0.982 96 G HN 2.325 nan 8.290 nan 0.000 0.672 97 V N -0.799 119.133 119.914 0.030 0.000 2.326 97 V HA 0.861 4.981 4.120 0.001 0.000 0.254 97 V C 0.710 176.839 176.094 0.059 0.000 1.022 97 V CA 0.654 62.975 62.300 0.036 0.000 1.074 97 V CB 0.545 32.385 31.823 0.028 0.000 1.305 97 V HN 1.938 nan 8.190 nan 0.000 0.506 98 S N 1.006 116.757 115.700 0.084 0.000 2.423 98 S HA 0.596 5.067 4.470 0.001 0.000 0.317 98 S C 0.762 175.433 174.600 0.118 0.000 1.065 98 S CA 0.252 58.551 58.200 0.164 0.000 1.111 98 S CB 0.638 64.007 63.200 0.281 0.000 0.968 98 S HN 1.289 nan 8.310 nan 0.000 0.474 99 E N 1.518 121.784 120.200 0.110 0.000 2.489 99 E HA 0.099 4.450 4.350 0.001 0.000 0.193 99 E C 1.201 177.784 176.600 -0.028 0.000 1.057 99 E CA 0.817 57.233 56.400 0.028 0.000 0.866 99 E CB -1.148 28.575 29.700 0.038 0.000 0.916 99 E HN 1.089 nan 8.360 nan 0.000 0.500 100 Y N -1.690 118.552 120.300 -0.096 0.000 2.333 100 Y HA 0.287 4.838 4.550 0.001 0.000 0.290 100 Y C 2.131 177.790 175.900 -0.403 0.000 1.144 100 Y CA 0.929 58.901 58.100 -0.214 0.000 1.228 100 Y CB -0.105 38.244 38.460 -0.186 0.000 0.985 100 Y HN 0.179 nan 8.280 nan 0.000 0.542 101 A N 0.277 122.480 122.820 -1.029 0.000 2.460 101 A HA 0.183 4.503 4.320 0.001 0.000 0.258 101 A C 1.136 178.486 177.584 -0.389 0.000 1.300 101 A CA -0.042 51.526 52.037 -0.782 0.000 0.913 101 A CB -0.689 17.785 19.000 -0.875 0.000 1.031 101 A HN 0.467 nan 8.150 nan 0.000 0.512 102 N N 1.140 119.677 118.700 -0.272 0.000 2.205 102 N HA -0.183 4.558 4.740 0.001 0.000 0.186 102 N C 1.892 177.340 175.510 -0.103 0.000 1.015 102 N CA 1.714 54.677 53.050 -0.143 0.000 0.862 102 N CB -0.402 38.033 38.487 -0.086 0.000 0.986 102 N HN 0.719 nan 8.380 nan 0.000 0.429 103 M N -0.753 118.778 119.600 -0.114 0.000 2.358 103 M HA -0.040 4.440 4.480 0.001 0.000 0.264 103 M C 1.116 177.392 176.300 -0.039 0.000 1.064 103 M CA 1.498 56.760 55.300 -0.064 0.000 1.093 103 M CB -0.949 31.616 32.600 -0.058 0.000 1.401 103 M HN 0.077 nan 8.290 nan 0.000 0.440 104 L N 0.104 121.285 121.223 -0.071 0.000 2.554 104 L HA 0.205 4.545 4.340 0.001 0.000 0.225 104 L C 0.582 177.470 176.870 0.030 0.000 1.104 104 L CA -0.106 54.729 54.840 -0.007 0.000 0.866 104 L CB -0.176 41.852 42.059 -0.052 0.000 1.047 104 L HN 0.213 nan 8.230 nan 0.000 0.468 105 K N 1.243 121.635 120.400 -0.014 0.000 2.368 105 K HA 0.306 4.626 4.320 0.001 0.000 0.282 105 K C -0.683 175.930 176.600 0.020 0.000 1.035 105 K CA -0.111 56.183 56.287 0.012 0.000 0.973 105 K CB 1.694 34.188 32.500 -0.010 0.000 0.957 105 K HN -0.167 nan 8.250 nan 0.000 0.474 106 V N 4.334 124.291 119.914 0.071 0.000 2.340 106 V HA 0.108 4.229 4.120 0.001 0.000 0.277 106 V C -0.521 175.584 176.094 0.018 0.000 1.017 106 V CA -0.743 61.529 62.300 -0.046 0.000 0.820 106 V CB 0.222 32.039 31.823 -0.010 0.000 1.028 106 V HN 0.943 nan 8.190 nan 0.000 0.436 107 H N 3.974 123.097 119.070 0.090 0.000 2.677 107 H HA -0.194 4.362 4.556 0.001 0.000 0.321 107 H C 1.113 176.512 175.328 0.118 0.000 1.171 107 H CA 0.479 56.581 56.048 0.091 0.000 1.139 107 H CB -0.758 29.057 29.762 0.088 0.000 1.515 107 H HN 0.841 nan 8.280 nan 0.000 0.423 108 E N -3.141 117.169 120.200 0.182 0.000 4.520 108 E HA -0.205 4.145 4.350 0.001 0.000 0.303 108 E C 0.401 177.085 176.600 0.140 0.000 0.697 108 E CA 1.557 58.067 56.400 0.183 0.000 1.710 108 E CB -0.700 29.145 29.700 0.242 0.000 1.812 108 E HN 0.619 nan 8.360 nan 0.000 0.436 109 R N 1.238 121.770 120.500 0.052 0.000 2.490 109 R HA 0.360 4.700 4.340 0.001 0.000 0.280 109 R C 1.857 178.085 176.300 -0.119 0.000 1.077 109 R CA 0.595 56.541 56.100 -0.257 0.000 1.065 109 R CB 0.184 30.332 30.300 -0.253 0.000 1.003 109 R HN 0.360 nan 8.270 nan 0.000 0.470 110 I N -1.487 118.938 120.570 -0.241 0.000 3.928 110 I HA 0.468 4.638 4.170 0.001 0.000 0.335 110 I C 0.661 176.648 176.117 -0.216 0.000 1.325 110 I CA 0.151 61.380 61.300 -0.118 0.000 1.107 110 I CB 0.236 38.173 38.000 -0.104 0.000 1.014 110 I HN 0.719 nan 8.210 nan 0.000 0.400 111 G N 1.635 110.056 108.800 -0.631 0.000 2.225 111 G HA2 0.055 4.015 3.960 0.001 0.000 0.203 111 G HA3 0.055 4.015 3.960 0.001 0.000 0.203 111 G C -1.382 173.194 174.900 -0.539 0.000 1.335 111 G CA -0.301 44.176 45.100 -1.038 0.000 1.183 111 G HN 0.599 nan 8.290 nan 0.000 0.488 112 Y N -2.656 117.428 120.300 -0.359 0.000 2.624 112 Y HA 0.760 5.310 4.550 0.000 0.000 0.334 112 Y C -0.904 175.016 175.900 0.034 0.000 1.155 112 Y CA -1.205 56.781 58.100 -0.190 0.000 1.046 112 Y CB 1.586 39.902 38.460 -0.239 0.000 1.316 112 Y HN 1.170 nan 8.280 nan 0.000 0.457 113 V N 2.524 122.579 119.914 0.235 0.000 2.370 113 V HA 0.418 4.538 4.120 0.001 0.000 0.283 113 V C -0.750 175.546 176.094 0.338 0.000 1.023 113 V CA -0.270 62.197 62.300 0.278 0.000 0.857 113 V CB 1.217 33.192 31.823 0.254 0.000 0.985 113 V HN 0.905 nan 8.190 nan 0.000 0.443 114 E N 6.771 127.210 120.200 0.399 0.000 2.133 114 E HA 0.483 4.833 4.350 0.001 0.000 0.274 114 E C -1.208 175.629 176.600 0.396 0.000 0.930 114 E CA -0.635 55.998 56.400 0.389 0.000 0.770 114 E CB 1.325 31.296 29.700 0.450 0.000 1.104 114 E HN 0.772 nan 8.360 nan 0.000 0.403 115 I N 6.686 127.421 120.570 0.274 0.000 2.595 115 I HA 0.234 4.405 4.170 0.001 0.000 0.275 115 I C -2.068 174.153 176.117 0.174 0.000 1.092 115 I CA -2.097 59.332 61.300 0.215 0.000 1.145 115 I CB 1.543 39.586 38.000 0.071 0.000 1.276 115 I HN 0.387 nan 8.210 nan 0.000 0.497 116 P HA -0.186 nan 4.420 nan 0.000 0.218 116 P C 1.634 178.996 177.300 0.103 0.000 1.148 116 P CA 1.049 64.239 63.100 0.150 0.000 0.822 116 P CB 0.352 32.157 31.700 0.175 0.000 0.784 117 A N -0.120 122.757 122.820 0.094 0.000 2.019 117 A HA -0.123 4.198 4.320 0.001 0.000 0.219 117 A C 1.828 179.439 177.584 0.044 0.000 1.164 117 A CA 1.510 53.583 52.037 0.060 0.000 0.644 117 A CB -1.285 17.744 19.000 0.047 0.000 0.805 117 A HN 0.415 nan 8.150 nan 0.000 0.449 118 I N -5.843 114.756 120.570 0.048 0.000 3.947 118 I HA 0.339 4.510 4.170 0.001 0.000 0.327 118 I C 0.013 176.164 176.117 0.057 0.000 1.519 118 I CA 0.165 61.490 61.300 0.042 0.000 1.122 118 I CB 0.213 38.229 38.000 0.026 0.000 1.146 118 I HN 0.032 nan 8.210 nan 0.000 0.442 119 D N 2.513 122.953 120.400 0.066 0.000 2.697 119 D HA -0.185 4.456 4.640 0.001 0.000 0.235 119 D C -0.370 175.974 176.300 0.073 0.000 1.167 119 D CA 1.041 55.081 54.000 0.066 0.000 0.656 119 D CB -0.194 40.636 40.800 0.049 0.000 1.025 119 D HN 0.534 nan 8.370 nan 0.000 0.419 120 Q N 0.655 120.513 119.800 0.096 0.000 2.365 120 Q HA 0.543 4.884 4.340 0.001 0.000 0.269 120 Q C -0.332 175.745 176.000 0.128 0.000 1.061 120 Q CA -0.413 55.456 55.803 0.110 0.000 0.816 120 Q CB 1.895 30.722 28.738 0.147 0.000 1.325 120 Q HN 0.372 nan 8.270 nan 0.000 0.446 121 E N 2.495 122.753 120.200 0.095 0.000 2.316 121 E HA 0.450 4.800 4.350 0.001 0.000 0.254 121 E C -0.792 175.840 176.600 0.053 0.000 0.902 121 E CA -0.211 56.251 56.400 0.103 0.000 0.801 121 E CB 1.619 31.311 29.700 -0.014 0.000 1.270 121 E HN 0.435 nan 8.360 nan 0.000 0.414 122 I N 4.422 125.067 120.570 0.125 0.000 2.406 122 I HA 0.324 4.495 4.170 0.001 0.000 0.290 122 I C -2.247 173.905 176.117 0.059 0.000 0.999 122 I CA -2.449 58.896 61.300 0.076 0.000 1.124 122 I CB 1.842 39.899 38.000 0.095 0.000 1.289 122 I HN 0.178 nan 8.210 nan 0.000 0.441 123 P HA 0.169 nan 4.420 nan 0.000 0.271 123 P C -1.034 176.180 177.300 -0.143 0.000 1.218 123 P CA -0.123 62.914 63.100 -0.105 0.000 0.780 123 P CB 0.769 32.397 31.700 -0.121 0.000 0.901 124 M N 2.463 121.875 119.600 -0.313 0.000 2.364 124 M HA 0.423 4.903 4.480 0.001 0.000 0.334 124 M C -0.655 175.347 176.300 -0.497 0.000 1.107 124 M CA -0.507 54.650 55.300 -0.238 0.000 0.988 124 M CB 1.497 34.014 32.600 -0.138 0.000 1.673 124 M HN 0.329 nan 8.290 nan 0.000 0.441 125 Y N 0.071 120.335 120.300 -0.061 0.000 2.633 125 Y HA 0.579 5.129 4.550 0.001 0.000 0.339 125 Y C -0.207 175.654 175.900 -0.065 0.000 1.045 125 Y CA -1.124 56.943 58.100 -0.056 0.000 1.098 125 Y CB 1.379 39.809 38.460 -0.049 0.000 1.296 125 Y HN 0.269 nan 8.280 nan 0.000 0.494 126 V N 1.979 121.952 119.914 0.099 0.000 2.530 126 V HA 0.616 4.737 4.120 0.001 0.000 0.282 126 V C 0.490 176.611 176.094 0.044 0.000 1.048 126 V CA 0.295 62.603 62.300 0.013 0.000 0.997 126 V CB 0.211 31.985 31.823 -0.082 0.000 0.987 126 V HN 1.024 nan 8.190 nan 0.000 0.477 127 G N 4.359 113.186 108.800 0.045 0.000 2.710 127 G HA2 -0.061 3.899 3.960 0.001 0.000 0.668 127 G HA3 -0.061 3.899 3.960 0.001 0.000 0.668 127 G C 0.063 174.944 174.900 -0.032 0.000 1.320 127 G CA -0.096 45.019 45.100 0.026 0.000 0.860 127 G HN 1.502 nan 8.290 nan 0.000 0.538 128 T N -2.667 111.844 114.554 -0.072 0.000 3.337 128 T HA 0.612 4.963 4.350 0.001 0.000 0.299 128 T C 1.032 175.645 174.700 -0.146 0.000 0.998 128 T CA 1.063 63.071 62.100 -0.153 0.000 0.948 128 T CB -0.211 68.519 68.868 -0.229 0.000 1.170 128 T HN 2.216 nan 8.240 nan 0.000 0.508 129 S N 0.756 116.402 115.700 -0.090 0.000 2.559 129 S HA 0.082 4.552 4.470 0.001 0.000 0.282 129 S C 1.287 175.846 174.600 -0.068 0.000 1.336 129 S CA -0.131 58.029 58.200 -0.068 0.000 1.037 129 S CB 1.049 64.219 63.200 -0.050 0.000 0.853 129 S HN 0.270 nan 8.310 nan 0.000 0.523 130 E N 1.470 121.652 120.200 -0.030 0.000 2.160 130 E HA -0.175 4.175 4.350 0.001 0.000 0.195 130 E C 1.487 178.082 176.600 -0.008 0.000 0.991 130 E CA 1.992 58.400 56.400 0.013 0.000 0.810 130 E CB -0.427 29.300 29.700 0.045 0.000 0.742 130 E HN 0.847 nan 8.360 nan 0.000 0.466 131 D N -0.527 119.846 120.400 -0.044 0.000 2.178 131 D HA -0.160 4.481 4.640 0.001 0.000 0.202 131 D C 1.826 178.039 176.300 -0.144 0.000 0.974 131 D CA 0.574 54.529 54.000 -0.075 0.000 0.841 131 D CB -0.229 40.527 40.800 -0.073 0.000 0.953 131 D HN 0.262 nan 8.370 nan 0.000 0.478 132 I N 1.125 121.598 120.570 -0.162 0.000 2.277 132 I HA -0.133 4.037 4.170 0.001 0.000 0.243 132 I C 2.528 178.533 176.117 -0.187 0.000 1.094 132 I CA 0.643 61.791 61.300 -0.254 0.000 1.393 132 I CB -0.323 37.573 38.000 -0.174 0.000 1.078 132 I HN -0.072 nan 8.210 nan 0.000 0.417 133 L N 0.041 121.185 121.223 -0.132 0.000 2.456 133 L HA -0.152 4.189 4.340 0.001 0.000 0.224 133 L C 2.089 178.974 176.870 0.025 0.000 1.148 133 L CA 0.591 55.349 54.840 -0.138 0.000 0.825 133 L CB -0.576 41.288 42.059 -0.324 0.000 0.937 133 L HN 0.332 nan 8.230 nan 0.000 0.450 134 Q N 0.029 119.838 119.800 0.016 0.000 2.378 134 Q HA -0.056 4.284 4.340 0.001 0.000 0.205 134 Q C 1.716 177.712 176.000 -0.007 0.000 0.954 134 Q CA 0.925 56.753 55.803 0.041 0.000 0.901 134 Q CB 0.335 29.076 28.738 0.005 0.000 0.981 134 Q HN 0.520 nan 8.270 nan 0.000 0.483 135 K N -1.159 119.197 120.400 -0.072 0.000 2.365 135 K HA 0.239 4.559 4.320 0.001 0.000 0.195 135 K C 0.801 177.422 176.600 0.036 0.000 1.079 135 K CA 0.671 56.907 56.287 -0.084 0.000 0.979 135 K CB 1.469 33.767 32.500 -0.336 0.000 0.929 135 K HN 0.120 nan 8.250 nan 0.000 0.523 136 G N 0.544 109.364 108.800 0.034 0.000 2.356 136 G HA2 0.440 4.400 3.960 0.001 0.000 0.281 136 G HA3 0.440 4.400 3.960 0.001 0.000 0.281 136 G C -1.815 173.081 174.900 -0.007 0.000 1.246 136 G CA -0.329 44.834 45.100 0.106 0.000 0.889 136 G HN 0.109 nan 8.290 nan 0.000 0.486 137 A N -1.024 121.788 122.820 -0.014 0.000 2.295 137 A HA 0.877 5.197 4.320 0.001 0.000 0.318 137 A C 0.406 177.983 177.584 -0.012 0.000 1.134 137 A CA 0.287 52.240 52.037 -0.141 0.000 0.827 137 A CB 1.168 20.055 19.000 -0.189 0.000 1.136 137 A HN 2.052 nan 8.150 nan 0.000 0.493 138 G N 0.221 108.980 108.800 -0.068 0.000 2.461 138 G HA2 0.528 4.488 3.960 0.001 0.000 0.323 138 G HA3 0.528 4.488 3.960 0.001 0.000 0.323 138 G C -0.953 173.936 174.900 -0.019 0.000 1.229 138 G CA -0.511 44.575 45.100 -0.023 0.000 0.941 138 G HN 0.821 nan 8.290 nan 0.000 0.477 139 L N 2.464 123.694 121.223 0.012 0.000 2.360 139 L HA 0.452 4.793 4.340 0.001 0.000 0.276 139 L C -0.008 176.889 176.870 0.044 0.000 1.121 139 L CA -0.728 54.130 54.840 0.030 0.000 0.845 139 L CB 0.969 43.047 42.059 0.031 0.000 1.143 139 L HN 0.369 nan 8.230 nan 0.000 0.452 140 L N 4.763 126.010 121.223 0.039 0.000 2.410 140 L HA 0.196 4.536 4.340 0.001 0.000 0.273 140 L C 0.394 177.304 176.870 0.067 0.000 1.152 140 L CA 0.457 55.314 54.840 0.028 0.000 0.855 140 L CB 0.397 42.466 42.059 0.017 0.000 1.129 140 L HN 0.783 nan 8.230 nan 0.000 0.463 141 E N 3.413 123.640 120.200 0.046 0.000 2.415 141 E HA 0.325 4.676 4.350 0.001 0.000 0.263 141 E C 1.037 177.633 176.600 -0.007 0.000 0.995 141 E CA 0.928 57.341 56.400 0.022 0.000 0.915 141 E CB 0.190 29.888 29.700 -0.005 0.000 0.951 141 E HN 0.872 nan 8.360 nan 0.000 0.449 142 G N 2.411 111.181 108.800 -0.049 0.000 2.241 142 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 142 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 142 G C 0.293 175.205 174.900 0.020 0.000 0.998 142 G CA 0.055 45.136 45.100 -0.032 0.000 0.621 142 G HN 0.887 nan 8.290 nan 0.000 0.519 143 A N 0.367 123.221 122.820 0.057 0.000 2.257 143 A HA 0.810 5.130 4.320 0.001 0.000 0.289 143 A C 0.920 178.602 177.584 0.164 0.000 1.095 143 A CA 0.827 52.912 52.037 0.079 0.000 0.836 143 A CB 0.537 19.569 19.000 0.053 0.000 1.111 143 A HN 1.130 nan 8.150 nan 0.000 0.497 144 S N -0.184 115.614 115.700 0.165 0.000 2.573 144 S HA 0.282 4.752 4.470 0.001 0.000 0.277 144 S C 0.299 175.022 174.600 0.206 0.000 1.346 144 S CA -0.314 58.012 58.200 0.211 0.000 1.034 144 S CB 0.019 63.319 63.200 0.167 0.000 0.879 144 S HN 0.463 nan 8.310 nan 0.000 0.528 145 L N 3.633 124.992 121.223 0.225 0.000 2.483 145 L HA 0.180 4.521 4.340 0.001 0.000 0.276 145 L C -1.532 175.358 176.870 0.034 0.000 1.213 145 L CA -1.365 53.521 54.840 0.077 0.000 0.843 145 L CB 0.020 42.070 42.059 -0.014 0.000 1.107 145 L HN 0.457 nan 8.230 nan 0.000 0.487 146 P HA 0.015 nan 4.420 nan 0.000 0.218 146 P C 0.381 177.699 177.300 0.031 0.000 1.793 146 P CA 0.134 63.262 63.100 0.046 0.000 0.941 146 P CB -0.058 31.678 31.700 0.060 0.000 1.919 147 V N -3.399 116.469 119.914 -0.076 0.000 3.346 147 V HA 0.518 4.639 4.120 0.001 0.000 0.309 147 V C 0.849 176.965 176.094 0.037 0.000 1.457 147 V CA 0.177 62.325 62.300 -0.252 0.000 1.069 147 V CB -0.396 30.829 31.823 -0.996 0.000 0.944 147 V HN 0.451 nan 8.190 nan 0.000 0.449 148 G N 0.237 109.114 108.800 0.128 0.000 2.645 148 G HA2 0.343 4.303 3.960 0.001 0.000 0.246 148 G HA3 0.343 4.303 3.960 0.001 0.000 0.246 148 G C 0.531 175.483 174.900 0.086 0.000 1.322 148 G CA 0.000 45.205 45.100 0.174 0.000 0.898 148 G HN 2.592 nan 8.290 nan 0.000 0.573 149 G N -1.678 107.161 108.800 0.065 0.000 2.515 149 G HA2 0.453 4.414 3.960 0.001 0.000 0.686 149 G HA3 0.453 4.414 3.960 0.001 0.000 0.686 149 G C -0.315 174.574 174.900 -0.019 0.000 1.274 149 G CA 0.734 45.847 45.100 0.022 0.000 0.874 149 G HN 1.460 nan 8.290 nan 0.000 0.631 150 E N 0.439 120.610 120.200 -0.048 0.000 2.392 150 E HA 0.276 4.627 4.350 0.001 0.000 0.264 150 E C 0.636 177.179 176.600 -0.095 0.000 1.024 150 E CA 0.274 56.616 56.400 -0.098 0.000 0.903 150 E CB 0.087 29.723 29.700 -0.107 0.000 0.963 150 E HN 0.588 nan 8.360 nan 0.000 0.432 151 N N 1.782 120.402 118.700 -0.132 0.000 2.758 151 N HA -0.154 4.587 4.740 0.001 0.000 0.248 151 N C -1.016 174.493 175.510 -0.003 0.000 1.076 151 N CA 1.421 54.420 53.050 -0.085 0.000 0.696 151 N CB -1.871 36.563 38.487 -0.088 0.000 0.979 151 N HN 0.630 nan 8.380 nan 0.000 0.550 152 T N -3.036 111.525 114.554 0.012 0.000 2.907 152 T HA 0.624 4.974 4.350 0.001 0.000 0.292 152 T C -0.652 174.144 174.700 0.160 0.000 1.043 152 T CA -0.661 61.489 62.100 0.084 0.000 1.003 152 T CB 2.994 71.909 68.868 0.078 0.000 1.084 152 T HN 0.321 nan 8.240 nan 0.000 0.483 153 H N 0.290 119.421 119.070 0.100 0.000 3.239 153 H HA 0.419 4.976 4.556 0.001 0.000 0.320 153 H C -0.853 174.522 175.328 0.078 0.000 1.074 153 H CA -0.480 55.645 56.048 0.129 0.000 1.553 153 H CB 1.315 31.170 29.762 0.156 0.000 1.752 153 H HN 0.852 nan 8.280 nan 0.000 0.513 154 T N 3.619 118.344 114.554 0.284 0.000 2.909 154 T HA 0.440 4.791 4.350 0.001 0.000 0.289 154 T C -0.640 174.149 174.700 0.148 0.000 1.005 154 T CA -0.420 61.777 62.100 0.161 0.000 1.084 154 T CB 0.574 69.494 68.868 0.087 0.000 0.975 154 T HN 0.285 nan 8.240 nan 0.000 0.509 155 V N 5.953 125.908 119.914 0.069 0.000 2.577 155 V HA 0.553 4.674 4.120 0.001 0.000 0.303 155 V C -0.530 175.589 176.094 0.042 0.000 1.042 155 V CA -0.754 61.561 62.300 0.026 0.000 0.872 155 V CB 1.637 33.430 31.823 -0.049 0.000 0.998 155 V HN 0.802 nan 8.190 nan 0.000 0.423 156 I N 3.738 124.346 120.570 0.063 0.000 2.466 156 I HA 0.598 4.768 4.170 0.001 0.000 0.289 156 I C -0.030 176.181 176.117 0.157 0.000 1.026 156 I CA -0.173 61.181 61.300 0.089 0.000 1.078 156 I CB 2.360 40.431 38.000 0.117 0.000 1.249 156 I HN 0.705 nan 8.210 nan 0.000 0.429 157 T N 4.456 119.037 114.554 0.045 0.000 2.887 157 T HA 0.939 5.289 4.350 0.001 0.000 0.288 157 T C -0.968 173.600 174.700 -0.220 0.000 1.021 157 T CA -0.450 61.676 62.100 0.043 0.000 1.000 157 T CB 1.757 70.625 68.868 -0.001 0.000 1.034 157 T HN 0.783 nan 8.240 nan 0.000 0.467 158 A N 2.724 125.370 122.820 -0.289 0.000 2.606 158 A HA 0.664 4.985 4.320 0.001 0.000 0.293 158 A C -0.818 176.733 177.584 -0.055 0.000 1.082 158 A CA -0.833 50.922 52.037 -0.469 0.000 0.685 158 A CB 0.824 19.129 19.000 -1.159 0.000 1.284 158 A HN 0.963 nan 8.150 nan 0.000 0.408 159 H N 0.254 119.361 119.070 0.063 0.000 2.948 159 H HA 0.076 4.633 4.556 0.001 0.000 0.351 159 H C 0.590 175.949 175.328 0.051 0.000 1.079 159 H CA 0.781 56.882 56.048 0.088 0.000 1.407 159 H CB 0.568 30.362 29.762 0.054 0.000 1.373 159 H HN 0.592 nan 8.280 nan 0.000 0.605 160 R N 1.509 122.111 120.500 0.171 0.000 4.576 160 R HA 0.199 4.540 4.340 0.001 0.000 0.185 160 R C -0.109 176.237 176.300 0.078 0.000 1.837 160 R CA 0.498 56.664 56.100 0.110 0.000 1.520 160 R CB -0.882 29.439 30.300 0.034 0.000 1.403 160 R HN 0.969 nan 8.270 nan 0.000 0.831 161 G N 0.912 109.773 108.800 0.101 0.000 2.767 161 G HA2 -0.194 3.767 3.960 0.001 0.000 0.686 161 G HA3 -0.194 3.767 3.960 0.001 0.000 0.686 161 G C -1.084 173.827 174.900 0.018 0.000 1.213 161 G CA -0.587 44.548 45.100 0.058 0.000 0.803 161 G HN 0.345 nan 8.290 nan 0.000 0.603 162 L N 2.993 124.223 121.223 0.012 0.000 2.283 162 L HA 0.525 4.866 4.340 0.001 0.000 0.259 162 L C -1.127 175.734 176.870 -0.015 0.000 1.027 162 L CA -2.302 52.522 54.840 -0.026 0.000 0.828 162 L CB 2.055 44.107 42.059 -0.012 0.000 1.380 162 L HN 0.420 nan 8.230 nan 0.000 0.425 163 P HA -0.172 nan 4.420 nan 0.000 0.216 163 P C 0.830 178.127 177.300 -0.005 0.000 1.154 163 P CA 1.504 64.594 63.100 -0.016 0.000 0.865 163 P CB 0.089 31.777 31.700 -0.020 0.000 0.789 164 T N -5.361 109.193 114.554 -0.001 0.000 3.228 164 T HA 0.661 5.011 4.350 0.001 0.000 0.278 164 T C 0.128 174.835 174.700 0.011 0.000 1.014 164 T CA -0.325 61.778 62.100 0.004 0.000 0.904 164 T CB -0.130 68.740 68.868 0.002 0.000 1.110 164 T HN 0.087 nan 8.240 nan 0.000 0.541 165 A N 0.398 123.228 122.820 0.017 0.000 2.429 165 A HA 0.608 4.929 4.320 0.001 0.000 0.289 165 A C 0.689 178.296 177.584 0.039 0.000 1.043 165 A CA -0.652 51.401 52.037 0.027 0.000 0.722 165 A CB 1.200 20.217 19.000 0.028 0.000 1.243 165 A HN 0.177 nan 8.150 nan 0.000 0.415 166 E N 1.632 121.861 120.200 0.047 0.000 2.150 166 E HA -0.049 4.301 4.350 0.001 0.000 0.193 166 E C 0.628 177.284 176.600 0.094 0.000 0.985 166 E CA 1.128 57.566 56.400 0.063 0.000 0.814 166 E CB -0.327 29.411 29.700 0.064 0.000 0.752 166 E HN 0.762 nan 8.360 nan 0.000 0.466 167 L N -1.406 119.873 121.223 0.093 0.000 6.032 167 L HA -0.327 4.013 4.340 0.001 0.000 0.053 167 L C 1.019 178.063 176.870 0.289 0.000 2.286 167 L CA 1.294 56.192 54.840 0.096 0.000 1.682 167 L CB -1.154 40.914 42.059 0.014 0.000 2.737 167 L HN 0.163 nan 8.230 nan 0.000 0.986 168 F N 0.685 120.667 119.950 0.054 0.000 2.663 168 F HA 0.139 4.667 4.527 0.001 0.000 0.299 168 F C 2.017 177.831 175.800 0.023 0.000 1.143 168 F CA 0.668 58.685 58.000 0.029 0.000 1.387 168 F CB -0.723 38.296 39.000 0.030 0.000 1.019 168 F HN 0.341 nan 8.300 nan 0.000 0.523 169 S N 0.504 116.323 115.700 0.198 0.000 2.380 169 S HA -0.231 4.239 4.470 0.001 0.000 0.229 169 S C 1.605 176.249 174.600 0.073 0.000 1.043 169 S CA 1.615 59.880 58.200 0.108 0.000 1.038 169 S CB -0.089 63.157 63.200 0.077 0.000 0.872 169 S HN 0.536 nan 8.310 nan 0.000 0.456 170 Q N 0.026 119.867 119.800 0.067 0.000 2.212 170 Q HA 0.232 4.572 4.340 0.001 0.000 0.213 170 Q C 1.207 177.201 176.000 -0.009 0.000 0.874 170 Q CA -0.258 55.561 55.803 0.027 0.000 0.965 170 Q CB 0.155 28.910 28.738 0.028 0.000 1.074 170 Q HN 0.402 nan 8.270 nan 0.000 0.473 171 L N 2.023 123.229 121.223 -0.028 0.000 2.265 171 L HA -0.189 4.152 4.340 0.001 0.000 0.215 171 L C 1.950 178.769 176.870 -0.085 0.000 1.117 171 L CA 1.680 56.447 54.840 -0.122 0.000 0.782 171 L CB -0.133 41.810 42.059 -0.194 0.000 0.914 171 L HN 0.324 nan 8.230 nan 0.000 0.441 172 D N -1.724 118.651 120.400 -0.041 0.000 2.350 172 D HA -0.192 4.449 4.640 0.001 0.000 0.216 172 D C 1.334 177.618 176.300 -0.027 0.000 0.968 172 D CA 0.550 54.531 54.000 -0.032 0.000 0.894 172 D CB -0.103 40.686 40.800 -0.019 0.000 0.909 172 D HN 0.263 nan 8.370 nan 0.000 0.520 173 K N 0.051 120.436 120.400 -0.025 0.000 2.365 173 K HA 0.141 4.461 4.320 0.001 0.000 0.197 173 K C 1.218 177.807 176.600 -0.017 0.000 1.042 173 K CA -0.024 56.254 56.287 -0.015 0.000 0.987 173 K CB -0.029 32.468 32.500 -0.006 0.000 0.779 173 K HN 0.341 nan 8.250 nan 0.000 0.484 174 M N 1.462 121.041 119.600 -0.035 0.000 2.248 174 M HA 0.030 4.510 4.480 0.001 0.000 0.337 174 M C 0.363 176.655 176.300 -0.014 0.000 1.121 174 M CA 0.845 56.128 55.300 -0.028 0.000 1.155 174 M CB 0.496 33.058 32.600 -0.064 0.000 1.514 174 M HN -0.243 nan 8.290 nan 0.000 0.452 175 K N 2.032 122.434 120.400 0.003 0.000 2.444 175 K HA 0.453 4.774 4.320 0.001 0.000 0.252 175 K C -1.011 175.598 176.600 0.015 0.000 0.993 175 K CA -0.973 55.317 56.287 0.005 0.000 0.847 175 K CB 1.768 34.272 32.500 0.007 0.000 1.340 175 K HN 0.533 nan 8.250 nan 0.000 0.446 176 K N 0.045 120.452 120.400 0.012 0.000 2.524 176 K HA 0.043 4.364 4.320 0.001 0.000 0.279 176 K C 0.934 177.543 176.600 0.015 0.000 0.993 176 K CA 1.535 57.831 56.287 0.015 0.000 1.030 176 K CB 0.051 32.558 32.500 0.011 0.000 0.891 176 K HN 0.908 nan 8.250 nan 0.000 0.488 177 G N 2.333 111.141 108.800 0.014 0.000 2.234 177 G HA2 -0.207 3.753 3.960 0.001 0.000 0.235 177 G HA3 -0.207 3.753 3.960 0.001 0.000 0.235 177 G C -0.203 174.700 174.900 0.004 0.000 0.997 177 G CA -0.115 44.988 45.100 0.005 0.000 0.623 177 G HN 0.650 nan 8.290 nan 0.000 0.514 178 D N 0.525 120.939 120.400 0.023 0.000 2.382 178 D HA 0.518 5.158 4.640 0.001 0.000 0.240 178 D C 0.771 177.081 176.300 0.016 0.000 1.146 178 D CA 0.394 54.415 54.000 0.036 0.000 0.897 178 D CB 0.942 41.779 40.800 0.061 0.000 1.197 178 D HN 0.381 nan 8.370 nan 0.000 0.432 179 I N 1.929 122.488 120.570 -0.019 0.000 2.433 179 I HA 0.352 4.522 4.170 0.001 0.000 0.292 179 I C -0.393 175.614 176.117 -0.183 0.000 1.001 179 I CA -0.969 60.205 61.300 -0.210 0.000 1.119 179 I CB 0.944 38.767 38.000 -0.295 0.000 1.289 179 I HN 0.205 nan 8.210 nan 0.000 0.438 180 F N 4.364 124.111 119.950 -0.339 0.000 2.579 180 F HA 0.755 5.282 4.527 0.001 0.000 0.324 180 F C -1.616 173.923 175.800 -0.435 0.000 1.058 180 F CA -1.209 56.646 58.000 -0.243 0.000 0.944 180 F CB 0.985 39.959 39.000 -0.044 0.000 1.245 180 F HN 0.173 nan 8.300 nan 0.000 0.477 181 Y N 1.703 122.170 120.300 0.279 0.000 2.391 181 Y HA 0.602 5.152 4.550 0.001 0.000 0.341 181 Y C -0.703 175.359 175.900 0.269 0.000 0.965 181 Y CA -1.102 57.081 58.100 0.137 0.000 1.067 181 Y CB 1.994 40.460 38.460 0.010 0.000 1.199 181 Y HN 0.488 nan 8.280 nan 0.000 0.450 182 L N 4.617 126.038 121.223 0.331 0.000 2.265 182 L HA 0.399 4.739 4.340 0.001 0.000 0.289 182 L C -0.900 176.037 176.870 0.112 0.000 1.033 182 L CA -0.661 54.339 54.840 0.266 0.000 0.814 182 L CB 0.427 42.654 42.059 0.280 0.000 1.203 182 L HN 0.648 nan 8.230 nan 0.000 0.423 183 H N 2.531 121.506 119.070 -0.158 0.000 2.640 183 H HA 0.502 5.058 4.556 0.001 0.000 0.297 183 H C -0.620 174.653 175.328 -0.092 0.000 1.073 183 H CA -0.280 55.611 56.048 -0.262 0.000 1.305 183 H CB 1.234 30.398 29.762 -0.997 0.000 1.404 183 H HN 0.195 nan 8.280 nan 0.000 0.459 184 V N 5.240 125.289 119.914 0.226 0.000 2.686 184 V HA 0.145 4.265 4.120 0.001 0.000 0.306 184 V C 0.669 177.042 176.094 0.466 0.000 1.065 184 V CA -0.898 61.611 62.300 0.348 0.000 0.894 184 V CB 1.591 33.633 31.823 0.364 0.000 1.004 184 V HN 0.798 nan 8.190 nan 0.000 0.424 185 L N 2.075 123.611 121.223 0.521 0.000 5.334 185 L HA -0.312 4.028 4.340 0.001 0.000 0.053 185 L C 1.425 178.400 176.870 0.175 0.000 2.649 185 L CA 2.049 57.081 54.840 0.320 0.000 1.695 185 L CB -0.511 41.735 42.059 0.313 0.000 2.744 185 L HN 1.044 nan 8.230 nan 0.000 0.899 186 D N -0.780 119.634 120.400 0.025 0.000 2.388 186 D HA 0.080 4.720 4.640 0.001 0.000 0.221 186 D C 0.240 176.468 176.300 -0.119 0.000 1.133 186 D CA 0.091 54.062 54.000 -0.047 0.000 0.831 186 D CB 0.256 41.001 40.800 -0.092 0.000 0.962 186 D HN 0.288 nan 8.370 nan 0.000 0.502 187 Q N 0.161 119.869 119.800 -0.154 0.000 2.248 187 Q HA 0.586 4.927 4.340 0.001 0.000 0.263 187 Q C -0.610 175.338 176.000 -0.086 0.000 1.007 187 Q CA -0.990 54.661 55.803 -0.253 0.000 0.877 187 Q CB 3.079 31.431 28.738 -0.644 0.000 1.315 187 Q HN -0.054 nan 8.270 nan 0.000 0.454 188 V N 2.507 122.376 119.914 -0.074 0.000 2.525 188 V HA 0.355 4.475 4.120 0.001 0.000 0.299 188 V C -0.923 175.246 176.094 0.125 0.000 1.034 188 V CA -0.707 61.552 62.300 -0.068 0.000 0.863 188 V CB 1.682 33.415 31.823 -0.150 0.000 0.999 188 V HN 0.520 nan 8.190 nan 0.000 0.423 189 L N 4.463 125.768 121.223 0.137 0.000 2.287 189 L HA 0.823 5.163 4.340 0.001 0.000 0.287 189 L C 0.480 177.347 176.870 -0.004 0.000 1.022 189 L CA -0.050 54.860 54.840 0.116 0.000 0.814 189 L CB 1.656 43.860 42.059 0.241 0.000 1.217 189 L HN 0.762 nan 8.230 nan 0.000 0.420 190 A N 3.440 126.136 122.820 -0.208 0.000 2.301 190 A HA 0.759 5.080 4.320 0.001 0.000 0.312 190 A C -1.372 175.733 177.584 -0.797 0.000 1.182 190 A CA -0.237 51.489 52.037 -0.518 0.000 0.826 190 A CB 0.327 19.053 19.000 -0.457 0.000 1.134 190 A HN 0.557 nan 8.150 nan 0.000 0.501 191 Y N 0.091 119.931 120.300 -0.767 0.000 2.442 191 Y HA 0.507 5.057 4.550 0.001 0.000 0.344 191 Y C 0.167 175.607 175.900 -0.766 0.000 0.976 191 Y CA -0.329 57.310 58.100 -0.768 0.000 1.040 191 Y CB 2.324 40.128 38.460 -1.093 0.000 1.228 191 Y HN 0.763 nan 8.280 nan 0.000 0.451 192 Q N 2.266 121.896 119.800 -0.284 0.000 2.322 192 Q HA 0.578 4.919 4.340 0.001 0.000 0.265 192 Q C -1.421 174.560 176.000 -0.030 0.000 0.985 192 Q CA -0.860 54.841 55.803 -0.170 0.000 0.849 192 Q CB 1.539 30.200 28.738 -0.127 0.000 1.274 192 Q HN 0.611 nan 8.270 nan 0.000 0.449 193 V N 4.763 124.699 119.914 0.036 0.000 2.540 193 V HA -0.036 4.085 4.120 0.001 0.000 0.297 193 V C 0.507 176.632 176.094 0.052 0.000 1.024 193 V CA 0.912 63.272 62.300 0.100 0.000 1.105 193 V CB 0.609 32.499 31.823 0.111 0.000 0.938 193 V HN 0.961 nan 8.190 nan 0.000 0.482 194 D N 2.721 123.152 120.400 0.052 0.000 2.514 194 D HA 0.091 4.732 4.640 0.001 0.000 0.225 194 D C 0.336 176.641 176.300 0.008 0.000 1.159 194 D CA -0.067 53.954 54.000 0.034 0.000 0.823 194 D CB 0.628 41.464 40.800 0.060 0.000 1.097 194 D HN 0.593 nan 8.370 nan 0.000 0.519 195 Q N 0.275 120.070 119.800 -0.007 0.000 2.327 195 Q HA 0.499 4.839 4.340 0.001 0.000 0.265 195 Q C -2.017 173.965 176.000 -0.029 0.000 0.993 195 Q CA -0.626 55.160 55.803 -0.028 0.000 0.885 195 Q CB 1.849 30.549 28.738 -0.064 0.000 1.379 195 Q HN 0.091 nan 8.270 nan 0.000 0.408 196 I N 4.335 124.889 120.570 -0.026 0.000 2.478 196 I HA 0.560 4.730 4.170 0.001 0.000 0.287 196 I C -0.510 175.591 176.117 -0.027 0.000 1.042 196 I CA -0.990 60.291 61.300 -0.030 0.000 1.067 196 I CB 1.912 39.897 38.000 -0.025 0.000 1.233 196 I HN 0.510 nan 8.210 nan 0.000 0.431 197 V N 1.484 121.380 119.914 -0.030 0.000 3.078 197 V HA 0.717 4.838 4.120 0.001 0.000 0.311 197 V C -0.480 175.613 176.094 -0.003 0.000 1.138 197 V CA -0.378 61.913 62.300 -0.016 0.000 1.007 197 V CB 2.099 33.913 31.823 -0.016 0.000 1.045 197 V HN 0.623 nan 8.190 nan 0.000 0.432 198 T N 2.712 117.277 114.554 0.018 0.000 2.807 198 T HA 0.775 5.125 4.350 0.001 0.000 0.279 198 T C -0.357 174.411 174.700 0.114 0.000 0.993 198 T CA -0.236 61.897 62.100 0.055 0.000 0.970 198 T CB 1.308 70.185 68.868 0.016 0.000 0.950 198 T HN 1.511 nan 8.240 nan 0.000 0.441 199 V N 0.339 120.364 119.914 0.185 0.000 3.102 199 V HA 0.702 4.822 4.120 0.001 0.000 0.312 199 V C -0.344 175.896 176.094 0.244 0.000 1.135 199 V CA -1.264 61.167 62.300 0.218 0.000 1.022 199 V CB 1.973 33.915 31.823 0.199 0.000 1.056 199 V HN 0.687 nan 8.190 nan 0.000 0.436 200 E N 2.070 122.351 120.200 0.135 0.000 2.390 200 E HA 0.229 4.579 4.350 0.001 0.000 0.261 200 E C -1.964 174.639 176.600 0.004 0.000 1.076 200 E CA -1.574 54.787 56.400 -0.064 0.000 0.905 200 E CB 1.018 30.660 29.700 -0.097 0.000 0.984 200 E HN 0.540 nan 8.360 nan 0.000 0.427 201 P HA -0.158 nan 4.420 nan 0.000 0.220 201 P C 0.657 177.738 177.300 -0.366 0.000 1.144 201 P CA 1.176 64.114 63.100 -0.270 0.000 0.800 201 P CB 0.141 31.712 31.700 -0.216 0.000 0.772 202 N N -1.718 116.885 118.700 -0.162 0.000 2.398 202 N HA -0.028 4.713 4.740 0.001 0.000 0.188 202 N C -0.027 175.487 175.510 0.007 0.000 1.122 202 N CA 0.605 53.596 53.050 -0.099 0.000 0.866 202 N CB -0.280 38.164 38.487 -0.070 0.000 0.970 202 N HN 0.095 nan 8.380 nan 0.000 0.462 203 D N 0.339 120.799 120.400 0.100 0.000 3.123 203 D HA 0.143 4.784 4.640 0.001 0.000 0.305 203 D C -0.547 175.927 176.300 0.290 0.000 1.373 203 D CA -0.434 53.660 54.000 0.156 0.000 0.889 203 D CB -0.287 40.585 40.800 0.119 0.000 1.070 203 D HN 0.040 nan 8.370 nan 0.000 0.494 204 F N 0.799 120.748 119.950 -0.001 0.000 2.660 204 F HA 0.133 4.661 4.527 0.001 0.000 0.297 204 F C 1.661 177.451 175.800 -0.017 0.000 1.132 204 F CA -0.366 57.630 58.000 -0.007 0.000 1.372 204 F CB 0.408 39.402 39.000 -0.010 0.000 1.003 204 F HN -0.099 nan 8.300 nan 0.000 0.524 205 E N 0.100 120.358 120.200 0.096 0.000 2.209 205 E HA -0.153 4.198 4.350 0.001 0.000 0.196 205 E C -0.682 175.900 176.600 -0.030 0.000 0.993 205 E CA 1.000 57.419 56.400 0.033 0.000 0.819 205 E CB -1.354 28.369 29.700 0.038 0.000 0.745 205 E HN 0.271 nan 8.360 nan 0.000 0.477 206 P HA -0.083 nan 4.420 nan 0.000 0.234 206 P C 0.694 177.894 177.300 -0.166 0.000 1.167 206 P CA 0.754 63.791 63.100 -0.105 0.000 0.763 206 P CB 0.106 31.732 31.700 -0.124 0.000 0.835 207 V N -5.106 114.634 119.914 -0.290 0.000 3.444 207 V HA 0.217 4.338 4.120 0.001 0.000 0.308 207 V C 0.524 176.325 176.094 -0.488 0.000 1.371 207 V CA -0.169 61.811 62.300 -0.533 0.000 1.141 207 V CB -1.124 30.391 31.823 -0.514 0.000 1.037 207 V HN -0.126 nan 8.190 nan 0.000 0.433 208 L N 0.826 121.949 121.223 -0.166 0.000 2.418 208 L HA 0.465 4.806 4.340 0.001 0.000 0.265 208 L C 0.323 177.294 176.870 0.168 0.000 1.143 208 L CA -0.669 54.161 54.840 -0.016 0.000 0.809 208 L CB 1.299 43.376 42.059 0.031 0.000 1.124 208 L HN 0.086 nan 8.230 nan 0.000 0.456 209 I N 2.515 123.192 120.570 0.178 0.000 2.662 209 I HA -0.046 4.124 4.170 0.001 0.000 0.285 209 I C 0.221 176.479 176.117 0.234 0.000 1.161 209 I CA 0.323 61.777 61.300 0.256 0.000 1.415 209 I CB 0.044 38.143 38.000 0.164 0.000 1.385 209 I HN 0.547 nan 8.210 nan 0.000 0.552 210 Q N 6.024 126.003 119.800 0.298 0.000 2.303 210 Q HA 0.202 4.542 4.340 0.001 0.000 0.257 210 Q C 0.034 176.131 176.000 0.163 0.000 0.941 210 Q CA -0.604 55.351 55.803 0.253 0.000 0.931 210 Q CB 1.340 30.303 28.738 0.375 0.000 1.215 210 Q HN 0.518 nan 8.270 nan 0.000 0.437 211 H N 1.288 120.399 119.070 0.068 0.000 3.115 211 H HA -0.090 4.466 4.556 0.001 0.000 0.324 211 H C 1.111 176.439 175.328 0.000 0.000 1.007 211 H CA 2.347 58.412 56.048 0.028 0.000 1.385 211 H CB 0.537 30.313 29.762 0.023 0.000 1.351 211 H HN 1.011 nan 8.280 nan 0.000 0.592 212 G N 4.236 112.727 108.800 -0.515 0.000 2.184 212 G HA2 -0.210 3.751 3.960 0.001 0.000 0.264 212 G HA3 -0.210 3.751 3.960 0.001 0.000 0.264 212 G C -0.088 174.665 174.900 -0.244 0.000 0.975 212 G CA 0.484 45.377 45.100 -0.345 0.000 0.642 212 G HN 0.637 nan 8.290 nan 0.000 0.536 213 E N 0.067 120.103 120.200 -0.273 0.000 2.320 213 E HA 0.574 4.925 4.350 0.001 0.000 0.264 213 E C -1.292 175.039 176.600 -0.448 0.000 0.923 213 E CA -0.787 55.335 56.400 -0.463 0.000 0.796 213 E CB 1.784 30.964 29.700 -0.867 0.000 1.262 213 E HN 0.140 nan 8.360 nan 0.000 0.428 214 D N 1.200 121.307 120.400 -0.489 0.000 2.454 214 D HA 0.266 4.906 4.640 0.001 0.000 0.247 214 D C -1.443 174.767 176.300 -0.151 0.000 1.129 214 D CA -0.355 53.520 54.000 -0.208 0.000 0.877 214 D CB 0.009 40.759 40.800 -0.084 0.000 1.082 214 D HN 0.166 nan 8.370 nan 0.000 0.537 215 Y N 0.939 121.215 120.300 -0.040 0.000 2.598 215 Y HA 0.763 5.313 4.550 0.001 0.000 0.340 215 Y C 0.136 175.856 175.900 -0.299 0.000 1.038 215 Y CA -1.266 56.703 58.100 -0.218 0.000 1.100 215 Y CB 2.296 40.271 38.460 -0.808 0.000 1.281 215 Y HN 0.404 nan 8.280 nan 0.000 0.488 216 A N 0.881 123.606 122.820 -0.159 0.000 2.427 216 A HA 0.733 5.054 4.320 0.001 0.000 0.298 216 A C -1.134 176.527 177.584 0.129 0.000 1.036 216 A CA -0.624 51.322 52.037 -0.152 0.000 0.701 216 A CB 1.080 19.638 19.000 -0.737 0.000 1.250 216 A HN 0.597 nan 8.150 nan 0.000 0.412 217 T N 2.916 117.577 114.554 0.178 0.000 2.797 217 T HA 0.567 4.918 4.350 0.001 0.000 0.279 217 T C -0.360 174.321 174.700 -0.031 0.000 0.991 217 T CA -0.225 61.929 62.100 0.091 0.000 0.979 217 T CB 0.684 69.615 68.868 0.104 0.000 0.943 217 T HN 0.472 nan 8.240 nan 0.000 0.444 218 L N 3.930 125.050 121.223 -0.171 0.000 2.275 218 L HA 0.605 4.946 4.340 0.001 0.000 0.288 218 L C -0.686 176.143 176.870 -0.067 0.000 1.046 218 L CA -0.980 53.738 54.840 -0.204 0.000 0.805 218 L CB 0.959 42.617 42.059 -0.669 0.000 1.193 218 L HN 0.314 nan 8.230 nan 0.000 0.426 219 L N 3.448 124.770 121.223 0.165 0.000 2.356 219 L HA 0.758 5.098 4.340 0.001 0.000 0.277 219 L C -0.322 176.793 176.870 0.409 0.000 0.996 219 L CA 0.419 55.380 54.840 0.202 0.000 0.822 219 L CB 1.930 44.087 42.059 0.163 0.000 1.256 219 L HN 0.629 nan 8.230 nan 0.000 0.413 220 T N 3.516 118.262 114.554 0.321 0.000 2.754 220 T HA 0.584 4.934 4.350 0.001 0.000 0.296 220 T C -0.965 173.777 174.700 0.071 0.000 1.205 220 T CA -0.329 61.950 62.100 0.299 0.000 1.009 220 T CB 0.811 69.878 68.868 0.331 0.000 1.368 220 T HN 0.733 nan 8.240 nan 0.000 0.509 221 C N 1.158 120.352 119.300 -0.177 0.000 2.382 221 C HA 0.933 5.394 4.460 0.001 0.000 0.363 221 C C 0.458 175.408 174.990 -0.066 0.000 1.213 221 C CA -0.231 58.656 59.018 -0.219 0.000 2.363 221 C CB 0.963 28.429 27.740 -0.457 0.000 2.397 221 C HN 0.941 nan 8.230 nan 0.000 0.573 222 T N 2.139 116.683 114.554 -0.017 0.000 2.886 222 T HA 0.461 4.811 4.350 0.001 0.000 0.330 222 T C -3.001 171.724 174.700 0.042 0.000 1.488 222 T CA -0.546 61.560 62.100 0.009 0.000 1.054 222 T CB 1.674 70.551 68.868 0.015 0.000 1.348 222 T HN 0.469 nan 8.240 nan 0.000 0.489 223 P HA 0.235 nan 4.420 nan 0.000 0.272 223 P C -0.213 177.080 177.300 -0.011 0.000 1.230 223 P CA 0.141 63.233 63.100 -0.012 0.000 0.788 223 P CB -0.215 31.471 31.700 -0.022 0.000 0.949 224 Y N 1.746 122.038 120.300 -0.013 0.000 2.887 224 Y HA 0.016 4.567 4.550 0.001 0.000 0.350 224 Y C 1.745 177.634 175.900 -0.017 0.000 1.294 224 Y CA 0.025 58.116 58.100 -0.014 0.000 1.622 224 Y CB -1.037 37.418 38.460 -0.008 0.000 1.201 224 Y HN 0.435 nan 8.280 nan 0.000 0.546 225 M N 1.219 120.803 119.600 -0.025 0.000 2.990 225 M HA -0.230 4.251 4.480 0.001 0.000 0.206 225 M C 0.742 177.029 176.300 -0.020 0.000 0.594 225 M CA 1.344 56.628 55.300 -0.027 0.000 0.787 225 M CB -1.981 30.607 32.600 -0.021 0.000 2.812 225 M HN 0.750 nan 8.290 nan 0.000 0.300 226 I N 0.220 120.782 120.570 -0.013 0.000 3.039 226 I HA 0.114 4.284 4.170 0.001 0.000 0.270 226 I C 1.044 177.161 176.117 0.001 0.000 1.150 226 I CA 0.906 62.206 61.300 0.001 0.000 1.448 226 I CB 0.049 38.059 38.000 0.016 0.000 1.197 226 I HN 0.332 nan 8.210 nan 0.000 0.450 227 N N 0.579 119.276 118.700 -0.004 0.000 2.725 227 N HA -0.191 4.549 4.740 0.001 0.000 0.249 227 N C 1.280 176.792 175.510 0.004 0.000 1.103 227 N CA 0.990 54.023 53.050 -0.028 0.000 0.707 227 N CB -1.608 36.830 38.487 -0.083 0.000 1.043 227 N HN 0.532 nan 8.380 nan 0.000 0.553 228 S N -1.730 114.014 115.700 0.074 0.000 2.428 228 S HA -0.056 4.414 4.470 0.001 0.000 0.230 228 S C 0.630 175.185 174.600 -0.075 0.000 1.014 228 S CA 0.820 59.049 58.200 0.048 0.000 0.957 228 S CB 0.157 63.461 63.200 0.174 0.000 0.784 228 S HN 0.585 nan 8.310 nan 0.000 0.499 229 H N 0.004 119.076 119.070 0.003 0.000 2.864 229 H HA 0.746 5.303 4.556 0.001 0.000 0.354 229 H C -0.336 175.023 175.328 0.052 0.000 1.208 229 H CA -0.976 55.093 56.048 0.035 0.000 1.191 229 H CB 0.911 30.692 29.762 0.032 0.000 1.889 229 H HN -0.031 nan 8.280 nan 0.000 0.574 230 R N 1.079 121.731 120.500 0.253 0.000 2.599 230 R HA 0.359 4.700 4.340 0.001 0.000 0.295 230 R C -1.259 175.138 176.300 0.161 0.000 0.963 230 R CA -1.102 55.135 56.100 0.228 0.000 0.883 230 R CB 2.272 32.822 30.300 0.416 0.000 1.171 230 R HN 0.422 nan 8.270 nan 0.000 0.450 231 L N 3.218 124.502 121.223 0.103 0.000 2.275 231 L HA 0.452 4.793 4.340 0.001 0.000 0.288 231 L C -1.338 175.541 176.870 0.015 0.000 1.046 231 L CA -0.485 54.381 54.840 0.044 0.000 0.805 231 L CB 0.897 42.968 42.059 0.019 0.000 1.193 231 L HN 0.375 nan 8.230 nan 0.000 0.426 232 L N 6.526 127.731 121.223 -0.030 0.000 2.342 232 L HA 0.492 4.832 4.340 0.001 0.000 0.276 232 L C -0.640 176.183 176.870 -0.078 0.000 0.997 232 L CA -0.243 54.552 54.840 -0.076 0.000 0.838 232 L CB 1.844 43.824 42.059 -0.133 0.000 1.224 232 L HN 0.322 nan 8.230 nan 0.000 0.416 233 V N 4.092 123.945 119.914 -0.102 0.000 2.311 233 V HA 0.473 4.594 4.120 0.001 0.000 0.275 233 V C 0.273 176.343 176.094 -0.040 0.000 1.022 233 V CA -0.664 61.580 62.300 -0.093 0.000 0.830 233 V CB 1.338 33.058 31.823 -0.172 0.000 1.012 233 V HN 0.651 nan 8.190 nan 0.000 0.452 234 R N 3.377 123.879 120.500 0.004 0.000 2.346 234 R HA 0.672 5.013 4.340 0.001 0.000 0.311 234 R C 0.147 176.529 176.300 0.137 0.000 0.983 234 R CA -0.228 55.892 56.100 0.034 0.000 0.880 234 R CB 1.489 31.721 30.300 -0.115 0.000 1.100 234 R HN 0.817 nan 8.270 nan 0.000 0.453 235 G N 2.749 111.710 108.800 0.268 0.000 2.453 235 G HA2 0.336 4.296 3.960 0.001 0.000 0.323 235 G HA3 0.336 4.296 3.960 0.001 0.000 0.323 235 G C -1.442 173.651 174.900 0.321 0.000 1.198 235 G CA -0.601 44.636 45.100 0.228 0.000 0.959 235 G HN 0.509 nan 8.290 nan 0.000 0.482 236 K N 0.164 120.719 120.400 0.258 0.000 2.207 236 K HA 0.497 4.818 4.320 0.001 0.000 0.255 236 K C 0.137 176.738 176.600 0.002 0.000 0.941 236 K CA -0.926 55.508 56.287 0.246 0.000 0.825 236 K CB 1.547 34.142 32.500 0.157 0.000 1.119 236 K HN 0.416 nan 8.250 nan 0.000 0.430 237 R N 3.516 123.917 120.500 -0.164 0.000 2.585 237 R HA 0.119 4.459 4.340 0.001 0.000 0.275 237 R C -0.350 175.743 176.300 -0.346 0.000 1.018 237 R CA 0.453 56.203 56.100 -0.582 0.000 1.072 237 R CB -0.079 29.943 30.300 -0.463 0.000 0.953 237 R HN 0.622 nan 8.270 nan 0.000 0.419 238 I N 0.690 121.039 120.570 -0.368 0.000 2.892 238 I HA 0.633 4.803 4.170 0.001 0.000 0.306 238 I C -2.380 173.650 176.117 -0.145 0.000 1.078 238 I CA -3.317 57.861 61.300 -0.204 0.000 1.032 238 I CB 2.443 40.343 38.000 -0.167 0.000 1.229 238 I HN 0.468 nan 8.210 nan 0.000 0.435 239 P HA 0.224 nan 4.420 nan 0.000 0.271 239 P C -1.646 175.696 177.300 0.070 0.000 1.226 239 P CA 0.546 63.629 63.100 -0.028 0.000 0.765 239 P CB -0.074 31.608 31.700 -0.030 0.000 0.835 240 Y N 1.259 121.508 120.300 -0.085 0.000 2.465 240 Y HA 0.399 4.950 4.550 0.000 0.000 0.323 240 Y C -1.475 174.390 175.900 -0.060 0.000 1.191 240 Y CA -0.273 57.799 58.100 -0.047 0.000 1.082 240 Y CB 1.318 39.779 38.460 0.002 0.000 1.334 240 Y HN 0.252 nan 8.280 nan 0.000 0.449 241 T N 4.791 118.843 114.554 -0.835 0.000 2.886 241 T HA 0.761 5.112 4.350 0.001 0.000 0.292 241 T C -0.548 173.636 174.700 -0.860 0.000 1.012 241 T CA -0.278 61.458 62.100 -0.607 0.000 0.982 241 T CB 1.453 70.112 68.868 -0.349 0.000 1.018 241 T HN 0.878 nan 8.240 nan 0.000 0.451 242 A N 4.192 126.743 122.820 -0.449 0.000 2.540 242 A HA 0.490 4.810 4.320 0.001 0.000 0.239 242 A C -2.050 175.406 177.584 -0.215 0.000 1.061 242 A CA -0.789 51.107 52.037 -0.235 0.000 0.758 242 A CB -0.727 18.224 19.000 -0.081 0.000 0.991 242 A HN 0.553 nan 8.150 nan 0.000 0.502 243 P HA 0.350 nan 4.420 nan 0.000 0.267 243 P C -0.451 176.803 177.300 -0.077 0.000 1.200 243 P CA 0.089 63.129 63.100 -0.101 0.000 0.772 243 P CB 0.450 32.121 31.700 -0.047 0.000 0.855 244 I N 0.000 120.526 120.570 -0.074 0.000 2.984 244 I HA 0.000 4.170 4.170 0.001 0.000 0.288 244 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 244 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 244 I HN 0.000 nan 8.210 nan 0.000 0.494