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 1f4o_1_B DATA FIRST_RESID 53 DATA SEQUENCE SVYTYFSAVA GQDGEVDAEE LQRCLTQSGI NGTYSPFSLE TCRIMIAMLD DATA SEQUENCE RDHTGKMGFN AFKELWAALN AWKENFMTVD QDGSGTVEHH ELRQAIGLMG DATA SEQUENCE YRLSPQTLTT IVKRYSKNGR IFFDDYVACC VKLRALTDFF KKRDHLQQGS DATA SEQUENCE ADFIYDDFLQ GTMAI 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 53 S HA 0.000 nan 4.470 nan 0.000 0.327 53 S C 0.000 174.580 174.600 -0.033 0.000 1.055 53 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 53 S CB 0.000 63.209 63.200 0.015 0.000 0.593 54 V N 1.704 121.634 119.914 0.026 0.000 2.231 54 V HA -0.197 3.921 4.120 -0.004 0.000 0.248 54 V C 2.152 178.295 176.094 0.083 0.000 1.054 54 V CA 2.648 64.959 62.300 0.019 0.000 1.015 54 V CB -1.093 30.646 31.823 -0.141 0.000 0.638 54 V HN 0.666 nan 8.190 nan 0.000 0.444 55 Y N 1.521 121.756 120.300 -0.107 0.000 2.241 55 Y HA -0.290 4.259 4.550 -0.001 0.000 0.286 55 Y C 2.627 178.403 175.900 -0.207 0.000 1.166 55 Y CA 2.083 60.013 58.100 -0.284 0.000 1.203 55 Y CB -0.786 37.390 38.460 -0.474 0.000 0.977 55 Y HN 0.305 nan 8.280 nan 0.000 0.529 56 T N -0.397 113.983 114.554 -0.290 0.000 2.720 56 T HA -0.256 4.092 4.350 -0.004 0.000 0.268 56 T C 1.527 175.951 174.700 -0.460 0.000 1.037 56 T CA 2.105 63.942 62.100 -0.438 0.000 1.144 56 T CB -0.685 67.879 68.868 -0.507 0.000 0.864 56 T HN 0.483 nan 8.240 nan 0.000 0.444 57 Y N -0.152 120.074 120.300 -0.124 0.000 2.220 57 Y HA 0.037 4.583 4.550 -0.006 0.000 0.291 57 Y C 2.187 177.986 175.900 -0.170 0.000 1.129 57 Y CA 0.535 58.578 58.100 -0.095 0.000 1.161 57 Y CB -0.501 37.958 38.460 -0.001 0.000 0.997 57 Y HN 0.113 nan 8.280 nan 0.000 0.522 58 F N 1.354 121.133 119.950 -0.285 0.000 2.046 58 F HA -0.311 4.220 4.527 0.005 0.000 0.297 58 F C 2.634 178.184 175.800 -0.417 0.000 1.123 58 F CA 1.897 59.627 58.000 -0.451 0.000 1.199 58 F CB -0.815 37.826 39.000 -0.597 0.000 0.972 58 F HN 0.029 nan 8.300 nan 0.000 0.474 59 S N 0.735 116.095 115.700 -0.566 0.000 2.399 59 S HA -0.178 4.290 4.470 -0.004 0.000 0.231 59 S C 2.255 176.623 174.600 -0.387 0.000 1.022 59 S CA 0.837 58.688 58.200 -0.583 0.000 0.983 59 S CB -1.387 61.362 63.200 -0.752 0.000 0.803 59 S HN 0.504 nan 8.310 nan 0.000 0.480 60 A N 1.568 124.206 122.820 -0.305 0.000 1.978 60 A HA -0.007 4.311 4.320 -0.004 0.000 0.220 60 A C 2.389 179.869 177.584 -0.173 0.000 1.170 60 A CA 1.946 53.867 52.037 -0.193 0.000 0.636 60 A CB -0.833 18.094 19.000 -0.121 0.000 0.810 60 A HN 1.086 nan 8.150 nan 0.000 0.448 61 V N -4.462 115.319 119.914 -0.222 0.000 3.635 61 V HA 0.621 4.739 4.120 -0.004 0.000 0.266 61 V C 1.143 177.079 176.094 -0.264 0.000 1.316 61 V CA 0.035 62.219 62.300 -0.194 0.000 1.060 61 V CB -1.162 30.577 31.823 -0.140 0.000 0.820 61 V HN 0.614 nan 8.190 nan 0.000 0.447 62 A N 1.450 124.017 122.820 -0.421 0.000 2.555 62 A HA 0.551 4.869 4.320 -0.004 0.000 0.233 62 A C 1.027 178.464 177.584 -0.246 0.000 1.060 62 A CA 0.753 52.513 52.037 -0.462 0.000 0.759 62 A CB -0.439 18.175 19.000 -0.644 0.000 0.995 62 A HN 0.878 nan 8.150 nan 0.000 0.506 63 G N -0.302 108.391 108.800 -0.179 0.000 2.508 63 G HA2 0.365 4.323 3.960 -0.004 0.000 0.278 63 G HA3 0.365 4.323 3.960 -0.004 0.000 0.278 63 G C 0.810 175.666 174.900 -0.072 0.000 1.389 63 G CA 0.275 45.315 45.100 -0.101 0.000 1.050 63 G HN 0.924 nan 8.290 nan 0.000 0.522 64 Q N -0.806 118.968 119.800 -0.044 0.000 2.181 64 Q HA -0.137 4.200 4.340 -0.004 0.000 0.205 64 Q C 1.303 177.297 176.000 -0.010 0.000 0.980 64 Q CA 1.921 57.709 55.803 -0.026 0.000 0.862 64 Q CB -0.329 28.398 28.738 -0.017 0.000 0.905 64 Q HN 0.596 nan 8.270 nan 0.000 0.429 65 D N -0.164 120.233 120.400 -0.004 0.000 2.355 65 D HA 0.115 4.752 4.640 -0.004 0.000 0.218 65 D C 1.090 177.414 176.300 0.041 0.000 1.004 65 D CA 0.667 54.679 54.000 0.020 0.000 0.880 65 D CB -0.038 40.777 40.800 0.024 0.000 0.911 65 D HN 0.443 nan 8.370 nan 0.000 0.528 66 G N -0.257 108.551 108.800 0.014 0.000 2.153 66 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.252 66 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.252 66 G C -0.169 174.787 174.900 0.093 0.000 0.994 66 G CA 0.190 45.319 45.100 0.048 0.000 0.698 66 G HN 0.462 nan 8.290 nan 0.000 0.521 67 E N -0.901 119.313 120.200 0.025 0.000 2.244 67 E HA 0.615 4.963 4.350 -0.004 0.000 0.266 67 E C 0.125 176.682 176.600 -0.071 0.000 0.914 67 E CA -0.668 55.774 56.400 0.070 0.000 0.794 67 E CB 2.748 32.508 29.700 0.100 0.000 1.210 67 E HN 0.658 nan 8.360 nan 0.000 0.414 68 V N -0.790 119.099 119.914 -0.042 0.000 2.581 68 V HA 0.497 4.615 4.120 -0.004 0.000 0.303 68 V C -0.495 175.612 176.094 0.022 0.000 1.041 68 V CA -0.905 61.345 62.300 -0.084 0.000 0.907 68 V CB 1.594 33.338 31.823 -0.132 0.000 0.994 68 V HN 0.706 nan 8.190 nan 0.000 0.442 69 D N 3.446 123.849 120.400 0.005 0.000 2.437 69 D HA 0.579 5.217 4.640 -0.004 0.000 0.259 69 D C 1.214 177.537 176.300 0.040 0.000 1.118 69 D CA -0.144 53.873 54.000 0.028 0.000 1.017 69 D CB 1.556 42.364 40.800 0.013 0.000 1.120 69 D HN 0.762 nan 8.370 nan 0.000 0.541 70 A N -0.019 122.826 122.820 0.042 0.000 1.915 70 A HA -0.307 4.010 4.320 -0.004 0.000 0.220 70 A C 1.914 179.527 177.584 0.048 0.000 1.198 70 A CA 2.189 54.254 52.037 0.047 0.000 0.647 70 A CB -0.975 18.045 19.000 0.033 0.000 0.825 70 A HN 0.767 nan 8.150 nan 0.000 0.456 71 E N -0.173 120.047 120.200 0.033 0.000 2.077 71 E HA -0.218 4.130 4.350 -0.004 0.000 0.193 71 E C 1.937 178.556 176.600 0.031 0.000 0.989 71 E CA 1.591 58.009 56.400 0.031 0.000 0.800 71 E CB -0.194 29.516 29.700 0.016 0.000 0.746 71 E HN 0.785 nan 8.360 nan 0.000 0.452 72 E N 0.317 120.525 120.200 0.013 0.000 2.107 72 E HA -0.165 4.183 4.350 -0.004 0.000 0.191 72 E C 2.208 178.822 176.600 0.022 0.000 0.982 72 E CA 0.600 56.994 56.400 -0.010 0.000 0.809 72 E CB -0.118 29.543 29.700 -0.065 0.000 0.756 72 E HN 0.144 nan 8.360 nan 0.000 0.459 73 L N 1.611 122.872 121.223 0.063 0.000 2.042 73 L HA -0.263 4.075 4.340 -0.004 0.000 0.210 73 L C 2.425 179.399 176.870 0.172 0.000 1.076 73 L CA 1.924 56.852 54.840 0.146 0.000 0.749 73 L CB -0.529 41.637 42.059 0.177 0.000 0.893 73 L HN 0.082 nan 8.230 nan 0.000 0.432 74 Q N -0.631 119.251 119.800 0.136 0.000 2.030 74 Q HA -0.262 4.076 4.340 -0.004 0.000 0.204 74 Q C 2.341 178.436 176.000 0.158 0.000 0.986 74 Q CA 2.245 58.145 55.803 0.162 0.000 0.843 74 Q CB -0.121 28.690 28.738 0.121 0.000 0.904 74 Q HN 0.526 nan 8.270 nan 0.000 0.420 75 R N -0.185 120.378 120.500 0.105 0.000 2.083 75 R HA -0.185 4.153 4.340 -0.004 0.000 0.237 75 R C 2.738 179.103 176.300 0.108 0.000 1.137 75 R CA 1.407 57.558 56.100 0.085 0.000 0.951 75 R CB -1.134 29.194 30.300 0.046 0.000 0.851 75 R HN 0.453 nan 8.270 nan 0.000 0.434 76 C N 1.258 120.628 119.300 0.117 0.000 2.413 76 C HA -0.088 4.370 4.460 -0.004 0.000 0.277 76 C C 2.589 177.711 174.990 0.221 0.000 1.228 76 C CA 0.837 59.948 59.018 0.155 0.000 1.731 76 C CB -1.046 26.770 27.740 0.128 0.000 2.042 76 C HN 0.458 nan 8.230 nan 0.000 0.468 77 L N 0.586 122.001 121.223 0.319 0.000 2.042 77 L HA -0.138 4.199 4.340 -0.004 0.000 0.210 77 L C 2.812 179.856 176.870 0.290 0.000 1.076 77 L CA 2.238 57.332 54.840 0.422 0.000 0.749 77 L CB -1.088 41.284 42.059 0.523 0.000 0.893 77 L HN 0.468 nan 8.230 nan 0.000 0.432 78 T N -0.919 113.764 114.554 0.214 0.000 2.643 78 T HA -0.239 4.108 4.350 -0.004 0.000 0.264 78 T C 1.776 176.490 174.700 0.025 0.000 1.045 78 T CA 1.301 63.468 62.100 0.111 0.000 1.155 78 T CB -0.334 68.591 68.868 0.096 0.000 0.863 78 T HN 0.379 nan 8.240 nan 0.000 0.420 79 Q N 0.929 120.738 119.800 0.015 0.000 2.368 79 Q HA -0.079 4.259 4.340 -0.004 0.000 0.210 79 Q C 2.482 178.267 176.000 -0.360 0.000 0.982 79 Q CA 1.131 56.909 55.803 -0.041 0.000 0.884 79 Q CB -0.272 28.517 28.738 0.084 0.000 0.933 79 Q HN 0.474 nan 8.270 nan 0.000 0.460 80 S N -0.665 114.799 115.700 -0.393 0.000 2.387 80 S HA -0.033 4.435 4.470 -0.004 0.000 0.226 80 S C 1.626 176.051 174.600 -0.292 0.000 1.026 80 S CA 1.342 59.148 58.200 -0.656 0.000 0.972 80 S CB -0.178 63.027 63.200 0.008 0.000 0.814 80 S HN 0.620 nan 8.310 nan 0.000 0.477 81 G N 0.646 109.394 108.800 -0.087 0.000 2.195 81 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.246 81 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.246 81 G C 0.736 175.643 174.900 0.011 0.000 0.984 81 G CA 0.344 45.425 45.100 -0.032 0.000 0.633 81 G HN 0.622 nan 8.290 nan 0.000 0.525 82 I N 1.014 121.644 120.570 0.100 0.000 2.530 82 I HA -0.125 4.043 4.170 -0.004 0.000 0.257 82 I C 2.129 178.215 176.117 -0.053 0.000 1.179 82 I CA 1.525 62.860 61.300 0.058 0.000 1.440 82 I CB -0.179 37.854 38.000 0.056 0.000 1.087 82 I HN 0.268 nan 8.210 nan 0.000 0.440 83 N N 1.673 120.316 118.700 -0.096 0.000 2.588 83 N HA -0.092 4.646 4.740 -0.004 0.000 0.190 83 N C 1.252 176.524 175.510 -0.398 0.000 1.094 83 N CA 0.948 53.842 53.050 -0.261 0.000 0.921 83 N CB -0.397 37.933 38.487 -0.261 0.000 0.959 83 N HN 0.647 nan 8.380 nan 0.000 0.448 84 G N 0.640 109.229 108.800 -0.351 0.000 2.602 84 G HA2 -0.380 3.578 3.960 -0.004 0.000 0.306 84 G HA3 -0.380 3.578 3.960 -0.004 0.000 0.306 84 G C 0.854 175.504 174.900 -0.417 0.000 1.301 84 G CA 0.888 45.711 45.100 -0.462 0.000 0.974 84 G HN 0.275 nan 8.290 nan 0.000 0.547 85 T N 0.992 115.221 114.554 -0.542 0.000 3.088 85 T HA 0.210 4.558 4.350 -0.004 0.000 0.259 85 T C 1.292 175.929 174.700 -0.106 0.000 1.122 85 T CA 1.104 63.042 62.100 -0.269 0.000 1.095 85 T CB -0.205 68.552 68.868 -0.186 0.000 0.930 85 T HN 0.375 nan 8.240 nan 0.000 0.508 86 Y N 2.238 122.416 120.300 -0.203 0.000 2.158 86 Y HA 0.169 4.716 4.550 -0.005 0.000 0.365 86 Y C 1.413 177.269 175.900 -0.074 0.000 1.301 86 Y CA -1.150 56.843 58.100 -0.179 0.000 1.735 86 Y CB 0.210 38.348 38.460 -0.536 0.000 1.509 86 Y HN 0.033 nan 8.280 nan 0.000 0.657 87 S N 0.715 116.562 115.700 0.244 0.000 2.562 87 S HA 0.334 4.802 4.470 -0.004 0.000 0.275 87 S C -2.752 171.862 174.600 0.023 0.000 1.281 87 S CA -1.640 56.646 58.200 0.144 0.000 1.045 87 S CB 1.010 64.328 63.200 0.198 0.000 0.962 87 S HN 0.211 nan 8.310 nan 0.000 0.503 88 P HA 0.162 nan 4.420 nan 0.000 0.267 88 P C -0.518 176.735 177.300 -0.077 0.000 1.200 88 P CA -0.163 62.864 63.100 -0.122 0.000 0.772 88 P CB 0.126 31.810 31.700 -0.026 0.000 0.855 89 F N 0.374 120.389 119.950 0.108 0.000 2.496 89 F HA 0.167 4.691 4.527 -0.005 0.000 0.344 89 F C 1.565 177.387 175.800 0.037 0.000 1.155 89 F CA 0.191 58.227 58.000 0.060 0.000 1.302 89 F CB -0.142 38.899 39.000 0.069 0.000 1.159 89 F HN 0.213 nan 8.300 nan 0.000 0.595 90 S N 2.279 118.112 115.700 0.222 0.000 2.690 90 S HA 0.380 4.848 4.470 -0.004 0.000 0.291 90 S C 0.684 175.341 174.600 0.094 0.000 1.138 90 S CA -0.858 57.410 58.200 0.115 0.000 1.013 90 S CB 1.333 64.572 63.200 0.065 0.000 1.053 90 S HN 0.663 nan 8.310 nan 0.000 0.539 91 L N 0.923 122.184 121.223 0.063 0.000 2.079 91 L HA -0.014 4.324 4.340 -0.004 0.000 0.210 91 L C 2.508 179.395 176.870 0.028 0.000 1.081 91 L CA 2.285 57.154 54.840 0.047 0.000 0.752 91 L CB -0.892 41.187 42.059 0.033 0.000 0.896 91 L HN 0.974 nan 8.230 nan 0.000 0.433 92 E N -0.720 119.493 120.200 0.021 0.000 2.051 92 E HA -0.186 4.162 4.350 -0.004 0.000 0.192 92 E C 2.024 178.619 176.600 -0.007 0.000 0.991 92 E CA 2.153 58.557 56.400 0.006 0.000 0.799 92 E CB -0.596 29.108 29.700 0.008 0.000 0.748 92 E HN 0.532 nan 8.360 nan 0.000 0.449 93 T N -0.175 114.377 114.554 -0.005 0.000 2.684 93 T HA -0.199 4.149 4.350 -0.004 0.000 0.267 93 T C 2.114 176.771 174.700 -0.073 0.000 1.036 93 T CA 1.518 63.586 62.100 -0.054 0.000 1.148 93 T CB -0.826 68.021 68.868 -0.035 0.000 0.863 93 T HN 0.280 nan 8.240 nan 0.000 0.436 94 C N 1.191 120.473 119.300 -0.031 0.000 2.422 94 C HA -0.006 4.452 4.460 -0.004 0.000 0.279 94 C C 2.858 177.850 174.990 0.002 0.000 1.305 94 C CA 0.416 59.426 59.018 -0.015 0.000 1.757 94 C CB -1.093 26.671 27.740 0.040 0.000 1.962 94 C HN 0.515 nan 8.230 nan 0.000 0.499 95 R N 0.383 120.883 120.500 -0.001 0.000 2.115 95 R HA 0.059 4.397 4.340 -0.004 0.000 0.226 95 R C 1.924 178.218 176.300 -0.011 0.000 1.100 95 R CA 1.084 57.184 56.100 0.000 0.000 0.980 95 R CB -0.187 30.110 30.300 -0.005 0.000 0.875 95 R HN 0.551 nan 8.270 nan 0.000 0.445 96 I N 0.341 120.893 120.570 -0.030 0.000 2.439 96 I HA -0.219 3.949 4.170 -0.004 0.000 0.251 96 I C 2.244 178.347 176.117 -0.024 0.000 1.139 96 I CA 1.047 62.322 61.300 -0.041 0.000 1.438 96 I CB -0.183 37.775 38.000 -0.071 0.000 1.085 96 I HN 0.170 nan 8.210 nan 0.000 0.427 97 M N 0.523 120.108 119.600 -0.025 0.000 2.080 97 M HA -0.217 4.261 4.480 -0.004 0.000 0.260 97 M C 2.415 178.737 176.300 0.035 0.000 1.068 97 M CA 2.087 57.389 55.300 0.003 0.000 1.109 97 M CB -0.426 32.164 32.600 -0.017 0.000 1.342 97 M HN 0.175 nan 8.290 nan 0.000 0.405 98 I N 0.155 120.750 120.570 0.043 0.000 2.226 98 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 98 I C 2.718 178.863 176.117 0.047 0.000 1.100 98 I CA 1.164 62.501 61.300 0.061 0.000 1.374 98 I CB -0.581 37.460 38.000 0.067 0.000 1.057 98 I HN 0.264 nan 8.210 nan 0.000 0.413 99 A N 0.406 123.242 122.820 0.027 0.000 1.972 99 A HA -0.258 4.060 4.320 -0.004 0.000 0.219 99 A C 2.396 179.999 177.584 0.031 0.000 1.169 99 A CA 1.637 53.686 52.037 0.020 0.000 0.635 99 A CB -0.653 18.339 19.000 -0.014 0.000 0.810 99 A HN 0.465 nan 8.150 nan 0.000 0.446 100 M N -1.391 118.229 119.600 0.034 0.000 2.279 100 M HA -0.072 4.406 4.480 -0.004 0.000 0.264 100 M C 0.347 176.681 176.300 0.057 0.000 1.062 100 M CA 1.419 56.751 55.300 0.052 0.000 1.099 100 M CB 0.074 32.715 32.600 0.068 0.000 1.394 100 M HN 0.284 nan 8.290 nan 0.000 0.426 101 L N -0.738 120.514 121.223 0.048 0.000 2.959 101 L HA 0.239 4.577 4.340 -0.004 0.000 0.259 101 L C -0.122 176.766 176.870 0.030 0.000 1.185 101 L CA 0.307 55.169 54.840 0.037 0.000 0.998 101 L CB -0.186 41.890 42.059 0.028 0.000 1.337 101 L HN -0.008 nan 8.230 nan 0.000 0.555 102 D N 0.171 120.595 120.400 0.039 0.000 2.608 102 D HA 0.100 4.738 4.640 -0.004 0.000 0.224 102 D C 1.488 177.759 176.300 -0.048 0.000 1.123 102 D CA 0.157 54.171 54.000 0.024 0.000 1.030 102 D CB 0.377 41.215 40.800 0.063 0.000 1.093 102 D HN 0.105 nan 8.370 nan 0.000 0.497 103 R N 0.492 120.923 120.500 -0.115 0.000 2.148 103 R HA -0.039 4.298 4.340 -0.004 0.000 0.223 103 R C 0.967 176.911 176.300 -0.593 0.000 1.088 103 R CA 1.048 56.995 56.100 -0.256 0.000 0.985 103 R CB 0.141 30.375 30.300 -0.110 0.000 0.880 103 R HN 0.367 nan 8.270 nan 0.000 0.451 104 D N -0.122 120.062 120.400 -0.361 0.000 2.340 104 D HA -0.073 4.565 4.640 -0.004 0.000 0.220 104 D C -0.333 175.824 176.300 -0.239 0.000 1.039 104 D CA 0.094 53.921 54.000 -0.288 0.000 0.866 104 D CB -0.147 40.598 40.800 -0.093 0.000 0.913 104 D HN 0.229 nan 8.370 nan 0.000 0.523 105 H N 0.790 119.877 119.070 0.029 0.000 2.672 105 H HA -0.129 4.423 4.556 -0.006 0.000 0.325 105 H C 0.994 176.333 175.328 0.018 0.000 1.158 105 H CA 1.179 57.238 56.048 0.019 0.000 1.134 105 H CB -2.530 27.242 29.762 0.016 0.000 1.553 105 H HN 0.447 nan 8.280 nan 0.000 0.419 106 T N -4.626 109.982 114.554 0.089 0.000 2.975 106 T HA 0.393 4.741 4.350 -0.004 0.000 0.257 106 T C 1.763 176.496 174.700 0.055 0.000 1.003 106 T CA 0.807 62.946 62.100 0.065 0.000 0.932 106 T CB 0.875 69.771 68.868 0.048 0.000 1.087 106 T HN 1.024 nan 8.240 nan 0.000 0.512 107 G N 1.483 110.318 108.800 0.058 0.000 2.143 107 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.249 107 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.249 107 G C -0.095 174.835 174.900 0.049 0.000 0.981 107 G CA 0.432 45.560 45.100 0.046 0.000 0.665 107 G HN 0.715 nan 8.290 nan 0.000 0.528 108 K N -1.030 119.405 120.400 0.059 0.000 2.378 108 K HA 0.810 5.128 4.320 -0.004 0.000 0.244 108 K C -0.467 176.196 176.600 0.105 0.000 1.039 108 K CA -1.000 55.331 56.287 0.073 0.000 0.863 108 K CB 1.984 34.521 32.500 0.061 0.000 1.326 108 K HN 0.163 nan 8.250 nan 0.000 0.460 109 M N 0.707 120.399 119.600 0.154 0.000 2.267 109 M HA 0.402 4.879 4.480 -0.004 0.000 0.289 109 M C -0.789 175.716 176.300 0.342 0.000 1.043 109 M CA -0.392 55.042 55.300 0.223 0.000 0.928 109 M CB 1.884 34.646 32.600 0.271 0.000 1.613 109 M HN 0.757 nan 8.290 nan 0.000 0.450 110 G N 1.747 110.722 108.800 0.291 0.000 2.547 110 G HA2 0.293 4.250 3.960 -0.004 0.000 0.291 110 G HA3 0.293 4.250 3.960 -0.004 0.000 0.291 110 G C -0.212 174.863 174.900 0.292 0.000 1.211 110 G CA -0.541 44.779 45.100 0.366 0.000 0.950 110 G HN 0.851 nan 8.290 nan 0.000 0.504 111 F N 0.174 120.120 119.950 -0.007 0.000 2.293 111 F HA -0.075 4.448 4.527 -0.007 0.000 0.300 111 F C 2.258 177.974 175.800 -0.140 0.000 1.086 111 F CA 1.195 58.893 58.000 -0.503 0.000 1.375 111 F CB 0.076 38.847 39.000 -0.381 0.000 1.045 111 F HN 0.378 nan 8.300 nan 0.000 0.516 112 N N 0.498 119.102 118.700 -0.160 0.000 2.142 112 N HA -0.124 4.614 4.740 -0.004 0.000 0.186 112 N C 2.017 177.406 175.510 -0.202 0.000 1.023 112 N CA 1.369 54.289 53.050 -0.216 0.000 0.852 112 N CB -0.348 38.103 38.487 -0.061 0.000 0.998 112 N HN 0.392 nan 8.380 nan 0.000 0.424 113 A N 0.334 123.104 122.820 -0.084 0.000 1.968 113 A HA -0.094 4.224 4.320 -0.004 0.000 0.217 113 A C 1.989 179.535 177.584 -0.064 0.000 1.169 113 A CA 0.601 52.610 52.037 -0.046 0.000 0.638 113 A CB -0.797 18.221 19.000 0.031 0.000 0.812 113 A HN 0.336 nan 8.150 nan 0.000 0.446 114 F N 1.030 120.855 119.950 -0.208 0.000 2.171 114 F HA -0.153 4.372 4.527 -0.003 0.000 0.300 114 F C 2.020 177.694 175.800 -0.211 0.000 1.090 114 F CA 2.028 59.921 58.000 -0.179 0.000 1.293 114 F CB -0.134 38.663 39.000 -0.338 0.000 1.013 114 F HN 0.136 nan 8.300 nan 0.000 0.486 115 K N 0.193 120.326 120.400 -0.445 0.000 2.097 115 K HA -0.189 4.128 4.320 -0.004 0.000 0.206 115 K C 1.977 178.426 176.600 -0.253 0.000 1.049 115 K CA 1.894 57.934 56.287 -0.411 0.000 0.933 115 K CB -0.298 31.916 32.500 -0.477 0.000 0.717 115 K HN 0.410 nan 8.250 nan 0.000 0.442 116 E N 0.724 120.787 120.200 -0.229 0.000 2.077 116 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 116 E C 1.995 178.460 176.600 -0.225 0.000 0.989 116 E CA 0.837 57.128 56.400 -0.182 0.000 0.800 116 E CB -0.096 29.523 29.700 -0.134 0.000 0.746 116 E HN 0.097 nan 8.360 nan 0.000 0.452 117 L N 1.265 122.338 121.223 -0.249 0.000 1.970 117 L HA -0.197 4.140 4.340 -0.004 0.000 0.212 117 L C 2.046 178.717 176.870 -0.332 0.000 1.071 117 L CA 1.866 56.543 54.840 -0.272 0.000 0.751 117 L CB -0.879 41.036 42.059 -0.239 0.000 0.889 117 L HN 0.374 nan 8.230 nan 0.000 0.432 118 W N 0.435 121.379 121.300 -0.594 0.000 2.304 118 W HA -0.347 4.309 4.660 -0.006 0.000 0.315 118 W C 2.252 178.589 176.519 -0.303 0.000 1.233 118 W CA 2.668 59.734 57.345 -0.466 0.000 1.261 118 W CB -0.387 28.761 29.460 -0.521 0.000 1.150 118 W HN 0.425 nan 8.180 nan 0.000 0.494 119 A N 0.758 123.477 122.820 -0.169 0.000 1.883 119 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 119 A C 2.160 179.503 177.584 -0.402 0.000 1.186 119 A CA 2.956 54.863 52.037 -0.216 0.000 0.624 119 A CB -1.402 17.508 19.000 -0.151 0.000 0.822 119 A HN 0.341 nan 8.150 nan 0.000 0.444 120 A N -0.540 121.954 122.820 -0.544 0.000 1.930 120 A HA 0.022 4.340 4.320 -0.004 0.000 0.217 120 A C 2.191 179.107 177.584 -1.114 0.000 1.175 120 A CA 1.375 52.819 52.037 -0.988 0.000 0.627 120 A CB -0.536 17.734 19.000 -1.217 0.000 0.815 120 A HN 0.473 nan 8.150 nan 0.000 0.443 121 L N -0.720 120.110 121.223 -0.655 0.000 1.994 121 L HA -0.238 4.100 4.340 -0.004 0.000 0.208 121 L C 2.397 179.152 176.870 -0.191 0.000 1.071 121 L CA 1.884 56.567 54.840 -0.261 0.000 0.745 121 L CB -0.742 41.164 42.059 -0.255 0.000 0.892 121 L HN 0.409 nan 8.230 nan 0.000 0.431 122 N N -0.121 118.337 118.700 -0.404 0.000 2.137 122 N HA -0.203 4.535 4.740 -0.004 0.000 0.190 122 N C 1.785 177.232 175.510 -0.106 0.000 1.017 122 N CA 1.573 54.460 53.050 -0.272 0.000 0.859 122 N CB -0.215 38.068 38.487 -0.341 0.000 1.002 122 N HN 0.359 nan 8.380 nan 0.000 0.428 123 A N 0.130 122.837 122.820 -0.189 0.000 1.873 123 A HA -0.125 4.192 4.320 -0.004 0.000 0.215 123 A C 1.622 179.266 177.584 0.100 0.000 1.186 123 A CA 1.056 53.029 52.037 -0.107 0.000 0.616 123 A CB -0.832 18.016 19.000 -0.254 0.000 0.823 123 A HN 0.389 nan 8.150 nan 0.000 0.442 124 W N 0.328 121.695 121.300 0.112 0.000 2.363 124 W HA -0.064 4.592 4.660 -0.006 0.000 0.296 124 W C 2.229 179.009 176.519 0.435 0.000 1.212 124 W CA 1.207 58.698 57.345 0.245 0.000 1.260 124 W CB -0.710 28.834 29.460 0.139 0.000 1.131 124 W HN 0.434 nan 8.180 nan 0.000 0.530 125 K N 0.954 121.695 120.400 0.569 0.000 2.097 125 K HA -0.187 4.130 4.320 -0.004 0.000 0.206 125 K C 1.716 178.542 176.600 0.376 0.000 1.049 125 K CA 1.635 58.234 56.287 0.522 0.000 0.933 125 K CB -0.093 32.585 32.500 0.296 0.000 0.717 125 K HN 0.093 nan 8.250 nan 0.000 0.442 126 E N 0.370 120.724 120.200 0.258 0.000 2.051 126 E HA -0.182 4.166 4.350 -0.004 0.000 0.192 126 E C 1.862 178.588 176.600 0.210 0.000 0.991 126 E CA 1.309 57.818 56.400 0.182 0.000 0.799 126 E CB -0.073 29.697 29.700 0.117 0.000 0.748 126 E HN 0.331 nan 8.360 nan 0.000 0.449 127 N N 0.509 119.372 118.700 0.273 0.000 2.120 127 N HA -0.168 4.569 4.740 -0.004 0.000 0.188 127 N C 1.581 177.195 175.510 0.173 0.000 1.024 127 N CA 0.821 54.016 53.050 0.242 0.000 0.852 127 N CB -0.477 38.216 38.487 0.342 0.000 1.003 127 N HN 0.107 nan 8.380 nan 0.000 0.424 128 F N 1.588 121.569 119.950 0.053 0.000 2.095 128 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 128 F C 2.273 178.008 175.800 -0.108 0.000 1.104 128 F CA 1.363 59.225 58.000 -0.230 0.000 1.232 128 F CB -0.166 38.704 39.000 -0.217 0.000 0.987 128 F HN -0.047 nan 8.300 nan 0.000 0.475 129 M N -0.442 119.279 119.600 0.201 0.000 2.117 129 M HA -0.186 4.292 4.480 -0.004 0.000 0.262 129 M C 2.170 178.466 176.300 -0.005 0.000 1.065 129 M CA 2.217 57.592 55.300 0.125 0.000 1.114 129 M CB -1.043 31.663 32.600 0.176 0.000 1.361 129 M HN 0.310 nan 8.290 nan 0.000 0.408 130 T N -1.474 113.087 114.554 0.012 0.000 3.007 130 T HA -0.021 4.327 4.350 -0.004 0.000 0.270 130 T C 1.428 176.097 174.700 -0.053 0.000 1.107 130 T CA 1.185 63.281 62.100 -0.007 0.000 1.118 130 T CB -0.815 68.069 68.868 0.027 0.000 0.889 130 T HN 0.387 nan 8.240 nan 0.000 0.506 131 V N -2.025 117.814 119.914 -0.126 0.000 3.590 131 V HA 0.299 4.417 4.120 -0.004 0.000 0.265 131 V C 0.809 176.767 176.094 -0.227 0.000 1.239 131 V CA 0.047 62.256 62.300 -0.152 0.000 1.117 131 V CB -0.399 31.323 31.823 -0.169 0.000 0.818 131 V HN 0.192 nan 8.190 nan 0.000 0.451 132 D N 1.609 121.830 120.400 -0.298 0.000 2.551 132 D HA 0.154 4.792 4.640 -0.004 0.000 0.223 132 D C 1.164 177.374 176.300 -0.150 0.000 1.144 132 D CA 0.229 54.048 54.000 -0.303 0.000 1.025 132 D CB 0.497 41.083 40.800 -0.358 0.000 1.085 132 D HN 0.493 nan 8.370 nan 0.000 0.506 133 Q N 1.397 121.126 119.800 -0.119 0.000 2.557 133 Q HA -0.022 4.316 4.340 -0.004 0.000 0.217 133 Q C -0.207 175.754 176.000 -0.066 0.000 0.978 133 Q CA 0.617 56.375 55.803 -0.075 0.000 0.950 133 Q CB 0.145 28.845 28.738 -0.064 0.000 0.991 133 Q HN 0.438 nan 8.270 nan 0.000 0.533 134 D N -2.160 118.195 120.400 -0.076 0.000 2.474 134 D HA 0.024 4.662 4.640 -0.004 0.000 0.234 134 D C 0.134 176.404 176.300 -0.049 0.000 1.323 134 D CA -0.508 53.459 54.000 -0.056 0.000 0.915 134 D CB -0.188 40.576 40.800 -0.059 0.000 1.487 134 D HN 0.059 nan 8.370 nan 0.000 0.524 135 G N 2.058 110.847 108.800 -0.019 0.000 3.275 135 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.228 135 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.228 135 G C 1.189 176.108 174.900 0.032 0.000 0.836 135 G CA 1.098 46.212 45.100 0.024 0.000 0.874 135 G HN 0.617 nan 8.290 nan 0.000 0.642 136 S N -1.239 114.449 115.700 -0.019 0.000 2.406 136 S HA 0.225 4.692 4.470 -0.004 0.000 0.228 136 S C 2.236 176.836 174.600 0.000 0.000 1.020 136 S CA 0.915 59.096 58.200 -0.031 0.000 0.965 136 S CB -0.147 62.998 63.200 -0.092 0.000 0.798 136 S HN 1.808 nan 8.310 nan 0.000 0.488 137 G N 0.972 109.782 108.800 0.016 0.000 2.217 137 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.246 137 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.246 137 G C 0.265 175.146 174.900 -0.031 0.000 0.990 137 G CA 0.487 45.601 45.100 0.023 0.000 0.627 137 G HN 1.385 nan 8.290 nan 0.000 0.522 138 T N -1.444 113.037 114.554 -0.121 0.000 2.863 138 T HA 0.809 5.157 4.350 -0.004 0.000 0.285 138 T C 0.018 174.575 174.700 -0.237 0.000 1.009 138 T CA -0.131 61.861 62.100 -0.180 0.000 0.989 138 T CB 2.628 71.217 68.868 -0.466 0.000 1.004 138 T HN 1.598 nan 8.240 nan 0.000 0.455 139 V N -0.008 119.776 119.914 -0.217 0.000 2.975 139 V HA 0.727 4.844 4.120 -0.004 0.000 0.318 139 V C -0.124 175.913 176.094 -0.095 0.000 1.077 139 V CA -1.065 61.069 62.300 -0.276 0.000 1.000 139 V CB 1.291 32.878 31.823 -0.394 0.000 1.066 139 V HN 1.029 nan 8.190 nan 0.000 0.452 140 E N -0.334 119.831 120.200 -0.058 0.000 2.243 140 E HA 0.389 4.737 4.350 -0.004 0.000 0.260 140 E C 0.792 177.490 176.600 0.163 0.000 0.985 140 E CA -0.576 55.849 56.400 0.041 0.000 0.858 140 E CB 1.492 31.174 29.700 -0.030 0.000 1.210 140 E HN 0.859 nan 8.360 nan 0.000 0.411 141 H N 0.268 119.356 119.070 0.029 0.000 2.260 141 H HA -0.291 4.263 4.556 -0.004 0.000 0.288 141 H C 2.108 177.468 175.328 0.055 0.000 1.094 141 H CA 2.112 58.187 56.048 0.045 0.000 1.197 141 H CB -0.166 29.625 29.762 0.048 0.000 1.346 141 H HN 0.657 nan 8.280 nan 0.000 0.486 142 H N 0.822 119.964 119.070 0.121 0.000 2.352 142 H HA -0.119 4.435 4.556 -0.004 0.000 0.299 142 H C 2.077 177.413 175.328 0.013 0.000 1.097 142 H CA 1.898 57.974 56.048 0.045 0.000 1.311 142 H CB 0.058 29.826 29.762 0.010 0.000 1.377 142 H HN 0.441 nan 8.280 nan 0.000 0.504 143 E N -0.290 120.010 120.200 0.167 0.000 2.204 143 E HA -0.150 4.197 4.350 -0.004 0.000 0.195 143 E C 2.054 178.636 176.600 -0.030 0.000 0.990 143 E CA 0.921 57.347 56.400 0.043 0.000 0.821 143 E CB -0.014 29.657 29.700 -0.048 0.000 0.750 143 E HN 0.413 nan 8.360 nan 0.000 0.477 144 L N 0.980 122.209 121.223 0.011 0.000 2.068 144 L HA -0.069 4.269 4.340 -0.004 0.000 0.204 144 L C 2.155 179.028 176.870 0.005 0.000 1.076 144 L CA 1.526 56.390 54.840 0.040 0.000 0.753 144 L CB -0.110 41.990 42.059 0.069 0.000 0.910 144 L HN -0.121 nan 8.230 nan 0.000 0.439 145 R N -0.706 119.771 120.500 -0.039 0.000 2.105 145 R HA -0.228 4.109 4.340 -0.004 0.000 0.239 145 R C 2.309 178.561 176.300 -0.079 0.000 1.135 145 R CA 1.874 57.933 56.100 -0.068 0.000 0.967 145 R CB -0.395 29.846 30.300 -0.099 0.000 0.861 145 R HN 0.571 nan 8.270 nan 0.000 0.442 146 Q N -0.081 119.640 119.800 -0.132 0.000 2.124 146 Q HA -0.129 4.208 4.340 -0.004 0.000 0.202 146 Q C 1.915 177.912 176.000 -0.005 0.000 0.977 146 Q CA 1.608 57.348 55.803 -0.104 0.000 0.850 146 Q CB 0.005 28.652 28.738 -0.151 0.000 0.901 146 Q HN 0.372 nan 8.270 nan 0.000 0.429 147 A N 0.288 123.128 122.820 0.034 0.000 1.968 147 A HA -0.101 4.217 4.320 -0.004 0.000 0.217 147 A C 1.904 179.562 177.584 0.123 0.000 1.169 147 A CA 0.838 52.948 52.037 0.122 0.000 0.638 147 A CB -0.426 18.721 19.000 0.245 0.000 0.812 147 A HN 0.432 nan 8.150 nan 0.000 0.446 148 I N -0.346 120.260 120.570 0.060 0.000 2.252 148 I HA -0.171 3.997 4.170 -0.004 0.000 0.245 148 I C 2.619 178.819 176.117 0.137 0.000 1.102 148 I CA 1.163 62.486 61.300 0.037 0.000 1.385 148 I CB -0.480 37.475 38.000 -0.075 0.000 1.064 148 I HN 0.393 nan 8.210 nan 0.000 0.414 149 G N 0.661 109.511 108.800 0.083 0.000 2.471 149 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.219 149 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.219 149 G C 1.594 176.551 174.900 0.096 0.000 1.125 149 G CA 0.183 45.335 45.100 0.087 0.000 0.775 149 G HN 0.217 nan 8.290 nan 0.000 0.548 150 L N 0.401 121.686 121.223 0.103 0.000 2.109 150 L HA 0.244 4.582 4.340 -0.004 0.000 0.207 150 L C 2.541 179.490 176.870 0.133 0.000 1.086 150 L CA 1.306 56.208 54.840 0.105 0.000 0.760 150 L CB -0.344 41.782 42.059 0.111 0.000 0.910 150 L HN 0.205 nan 8.230 nan 0.000 0.437 151 M N -1.205 118.517 119.600 0.203 0.000 2.659 151 M HA 0.160 4.637 4.480 -0.004 0.000 0.243 151 M C 1.282 177.626 176.300 0.072 0.000 1.111 151 M CA 0.874 56.309 55.300 0.226 0.000 1.070 151 M CB -0.236 32.611 32.600 0.412 0.000 1.525 151 M HN 0.479 nan 8.290 nan 0.000 0.517 152 G N -0.418 108.411 108.800 0.048 0.000 2.163 152 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.213 152 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.213 152 G C -0.356 174.452 174.900 -0.153 0.000 0.991 152 G CA -0.666 44.384 45.100 -0.083 0.000 0.653 152 G HN 0.419 nan 8.290 nan 0.000 0.518 153 Y N 0.232 120.534 120.300 0.003 0.000 2.299 153 Y HA 0.717 5.264 4.550 -0.004 0.000 0.326 153 Y C 1.065 176.955 175.900 -0.018 0.000 1.164 153 Y CA -0.837 57.255 58.100 -0.014 0.000 1.234 153 Y CB 1.031 39.477 38.460 -0.024 0.000 1.219 153 Y HN 0.009 nan 8.280 nan 0.000 0.497 154 R N 4.855 125.425 120.500 0.118 0.000 2.587 154 R HA 0.358 4.695 4.340 -0.004 0.000 0.283 154 R C -1.758 174.572 176.300 0.052 0.000 1.472 154 R CA -0.175 55.961 56.100 0.060 0.000 1.578 154 R CB -0.479 29.835 30.300 0.024 0.000 1.130 154 R HN 0.806 nan 8.270 nan 0.000 0.602 155 L N 1.634 122.890 121.223 0.055 0.000 2.379 155 L HA 0.424 4.762 4.340 -0.004 0.000 0.269 155 L C 1.005 177.879 176.870 0.007 0.000 1.084 155 L CA -0.763 54.091 54.840 0.023 0.000 0.802 155 L CB 1.502 43.563 42.059 0.004 0.000 1.175 155 L HN 0.425 nan 8.230 nan 0.000 0.448 156 S N 0.531 116.231 115.700 -0.000 0.000 2.603 156 S HA 0.275 4.742 4.470 -0.004 0.000 0.268 156 S C -1.999 172.598 174.600 -0.004 0.000 1.317 156 S CA -1.120 57.079 58.200 -0.001 0.000 1.012 156 S CB 1.201 64.400 63.200 -0.001 0.000 0.926 156 S HN 0.393 nan 8.310 nan 0.000 0.539 157 P HA -0.226 nan 4.420 nan 0.000 0.215 157 P C 1.915 179.212 177.300 -0.005 0.000 1.157 157 P CA 1.526 64.626 63.100 -0.002 0.000 0.874 157 P CB -0.088 31.614 31.700 0.004 0.000 0.790 158 Q N -1.011 118.786 119.800 -0.004 0.000 2.050 158 Q HA -0.138 4.200 4.340 -0.004 0.000 0.202 158 Q C 1.796 177.788 176.000 -0.014 0.000 0.980 158 Q CA 2.100 57.899 55.803 -0.007 0.000 0.840 158 Q CB -2.261 26.474 28.738 -0.004 0.000 0.898 158 Q HN 0.173 nan 8.270 nan 0.000 0.424 159 T N 2.678 117.223 114.554 -0.015 0.000 2.652 159 T HA -0.066 4.281 4.350 -0.004 0.000 0.267 159 T C 2.160 176.841 174.700 -0.031 0.000 1.039 159 T CA 1.451 63.538 62.100 -0.022 0.000 1.153 159 T CB -0.337 68.518 68.868 -0.022 0.000 0.863 159 T HN 0.174 nan 8.240 nan 0.000 0.428 160 L N 0.668 121.873 121.223 -0.031 0.000 2.042 160 L HA -0.170 4.168 4.340 -0.004 0.000 0.210 160 L C 2.943 179.790 176.870 -0.038 0.000 1.076 160 L CA 1.381 56.198 54.840 -0.038 0.000 0.749 160 L CB -1.153 40.887 42.059 -0.031 0.000 0.893 160 L HN 0.310 nan 8.230 nan 0.000 0.432 161 T N -1.211 113.325 114.554 -0.030 0.000 2.684 161 T HA -0.195 4.153 4.350 -0.004 0.000 0.267 161 T C 1.872 176.543 174.700 -0.050 0.000 1.036 161 T CA 1.954 64.033 62.100 -0.035 0.000 1.148 161 T CB -0.342 68.516 68.868 -0.017 0.000 0.863 161 T HN 0.385 nan 8.240 nan 0.000 0.436 162 T N 2.262 116.792 114.554 -0.040 0.000 2.684 162 T HA -0.025 4.323 4.350 -0.004 0.000 0.267 162 T C 1.982 176.649 174.700 -0.055 0.000 1.036 162 T CA 1.050 63.122 62.100 -0.048 0.000 1.148 162 T CB -0.482 68.364 68.868 -0.038 0.000 0.863 162 T HN 0.307 nan 8.240 nan 0.000 0.436 163 I N 0.734 121.285 120.570 -0.031 0.000 2.163 163 I HA -0.195 3.972 4.170 -0.004 0.000 0.243 163 I C 2.516 178.668 176.117 0.058 0.000 1.085 163 I CA 1.150 62.463 61.300 0.022 0.000 1.347 163 I CB -0.475 37.525 38.000 0.000 0.000 1.044 163 I HN 0.105 nan 8.210 nan 0.000 0.408 164 V N 0.752 120.654 119.914 -0.021 0.000 2.295 164 V HA -0.302 3.815 4.120 -0.004 0.000 0.246 164 V C 2.363 178.381 176.094 -0.125 0.000 1.049 164 V CA 1.851 64.103 62.300 -0.080 0.000 1.024 164 V CB -0.666 31.027 31.823 -0.217 0.000 0.648 164 V HN 0.383 nan 8.190 nan 0.000 0.447 165 K N -0.289 120.028 120.400 -0.138 0.000 2.211 165 K HA -0.224 4.094 4.320 -0.004 0.000 0.204 165 K C 2.300 178.818 176.600 -0.136 0.000 1.047 165 K CA 1.320 57.533 56.287 -0.124 0.000 0.935 165 K CB -0.167 32.279 32.500 -0.090 0.000 0.728 165 K HN 0.231 nan 8.250 nan 0.000 0.452 166 R N 0.128 120.509 120.500 -0.198 0.000 2.115 166 R HA -0.105 4.233 4.340 -0.004 0.000 0.226 166 R C 0.602 176.554 176.300 -0.580 0.000 1.100 166 R CA 1.505 57.349 56.100 -0.426 0.000 0.980 166 R CB 0.004 29.940 30.300 -0.607 0.000 0.875 166 R HN 0.188 nan 8.270 nan 0.000 0.445 167 Y N -0.828 119.445 120.300 -0.045 0.000 2.696 167 Y HA 0.452 4.999 4.550 -0.005 0.000 0.260 167 Y C -0.105 175.818 175.900 0.039 0.000 1.165 167 Y CA -0.435 57.661 58.100 -0.007 0.000 1.189 167 Y CB 0.591 39.044 38.460 -0.012 0.000 1.180 167 Y HN -0.104 nan 8.280 nan 0.000 0.538 168 S N 1.529 117.287 115.700 0.097 0.000 2.489 168 S HA 0.447 4.915 4.470 -0.004 0.000 0.291 168 S C -0.300 174.389 174.600 0.149 0.000 1.151 168 S CA -0.707 57.570 58.200 0.129 0.000 1.082 168 S CB 0.437 63.667 63.200 0.051 0.000 1.019 168 S HN 0.231 nan 8.310 nan 0.000 0.492 169 K N 3.683 124.213 120.400 0.217 0.000 2.540 169 K HA 0.304 4.622 4.320 -0.004 0.000 0.218 169 K C -0.201 176.512 176.600 0.189 0.000 1.017 169 K CA -0.378 56.038 56.287 0.214 0.000 1.029 169 K CB 0.274 32.975 32.500 0.334 0.000 1.348 169 K HN 0.903 nan 8.250 nan 0.000 0.508 170 N N 1.227 120.010 118.700 0.140 0.000 2.829 170 N HA -0.216 4.522 4.740 -0.004 0.000 0.250 170 N C 0.377 175.943 175.510 0.093 0.000 1.090 170 N CA 0.429 53.542 53.050 0.104 0.000 0.781 170 N CB -0.357 38.182 38.487 0.087 0.000 1.124 170 N HN 0.985 nan 8.380 nan 0.000 0.559 171 G N -0.511 108.394 108.800 0.175 0.000 2.131 171 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.223 171 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.223 171 G C -0.124 174.849 174.900 0.123 0.000 0.990 171 G CA 0.388 45.585 45.100 0.161 0.000 0.671 171 G HN 0.407 nan 8.290 nan 0.000 0.521 172 R N -0.463 120.117 120.500 0.134 0.000 2.803 172 R HA 0.749 5.087 4.340 -0.004 0.000 0.276 172 R C -0.560 175.803 176.300 0.104 0.000 0.978 172 R CA -0.966 55.152 56.100 0.030 0.000 0.939 172 R CB 1.552 31.779 30.300 -0.121 0.000 1.179 172 R HN 0.122 nan 8.270 nan 0.000 0.472 173 I N 3.206 123.803 120.570 0.045 0.000 2.476 173 I HA 0.259 4.426 4.170 -0.004 0.000 0.281 173 I C -0.347 175.867 176.117 0.161 0.000 1.040 173 I CA -0.627 60.781 61.300 0.180 0.000 1.094 173 I CB 0.832 38.949 38.000 0.195 0.000 1.219 173 I HN 0.468 nan 8.210 nan 0.000 0.450 174 F N 4.042 124.088 119.950 0.159 0.000 2.440 174 F HA 0.083 4.609 4.527 -0.002 0.000 0.323 174 F C 1.553 177.423 175.800 0.117 0.000 1.192 174 F CA -0.105 57.983 58.000 0.147 0.000 1.252 174 F CB 0.482 39.543 39.000 0.102 0.000 1.214 174 F HN 0.394 nan 8.300 nan 0.000 0.578 175 F N 1.644 121.594 119.950 -0.001 0.000 2.120 175 F HA -0.270 4.255 4.527 -0.004 0.000 0.300 175 F C 2.153 177.944 175.800 -0.015 0.000 1.095 175 F CA 2.243 60.016 58.000 -0.378 0.000 1.249 175 F CB -0.615 38.068 39.000 -0.529 0.000 0.995 175 F HN 0.615 nan 8.300 nan 0.000 0.480 176 D N -0.372 120.003 120.400 -0.042 0.000 2.104 176 D HA -0.210 4.428 4.640 -0.004 0.000 0.194 176 D C 1.818 178.074 176.300 -0.075 0.000 0.994 176 D CA 1.894 55.881 54.000 -0.021 0.000 0.830 176 D CB -0.272 40.578 40.800 0.084 0.000 0.959 176 D HN 0.254 nan 8.370 nan 0.000 0.452 177 D N -1.188 119.214 120.400 0.004 0.000 2.183 177 D HA -0.151 4.487 4.640 -0.004 0.000 0.203 177 D C 1.647 177.772 176.300 -0.293 0.000 0.969 177 D CA 0.533 54.504 54.000 -0.047 0.000 0.842 177 D CB -0.317 40.591 40.800 0.180 0.000 0.957 177 D HN 0.415 nan 8.370 nan 0.000 0.484 178 Y N 1.288 121.416 120.300 -0.287 0.000 2.242 178 Y HA -0.160 4.388 4.550 -0.004 0.000 0.291 178 Y C 1.983 177.585 175.900 -0.496 0.000 1.137 178 Y CA 1.040 58.950 58.100 -0.317 0.000 1.181 178 Y CB -0.146 38.271 38.460 -0.072 0.000 0.989 178 Y HN -0.229 nan 8.280 nan 0.000 0.527 179 V N 0.432 119.919 119.914 -0.711 0.000 2.488 179 V HA -0.155 3.963 4.120 -0.004 0.000 0.246 179 V C 2.669 178.329 176.094 -0.723 0.000 1.046 179 V CA 1.345 63.174 62.300 -0.785 0.000 1.053 179 V CB -1.273 30.250 31.823 -0.501 0.000 0.679 179 V HN 0.542 nan 8.190 nan 0.000 0.458 180 A N -0.834 121.668 122.820 -0.529 0.000 1.908 180 A HA -0.301 4.016 4.320 -0.004 0.000 0.218 180 A C 2.423 179.667 177.584 -0.566 0.000 1.181 180 A CA 2.175 53.957 52.037 -0.425 0.000 0.627 180 A CB -1.206 17.644 19.000 -0.249 0.000 0.818 180 A HN 0.587 nan 8.150 nan 0.000 0.445 181 C N -0.900 117.904 119.300 -0.825 0.000 2.432 181 C HA -0.159 4.299 4.460 -0.004 0.000 0.277 181 C C 2.937 177.477 174.990 -0.751 0.000 1.249 181 C CA 1.190 59.683 59.018 -0.875 0.000 1.725 181 C CB -1.707 25.409 27.740 -1.040 0.000 2.028 181 C HN 0.705 nan 8.230 nan 0.000 0.477 182 C N 0.073 118.768 119.300 -1.010 0.000 2.429 182 C HA -0.057 4.401 4.460 -0.004 0.000 0.277 182 C C 2.634 177.049 174.990 -0.958 0.000 1.262 182 C CA 1.273 59.580 59.018 -1.185 0.000 1.733 182 C CB -1.413 25.045 27.740 -2.137 0.000 2.010 182 C HN 0.569 nan 8.230 nan 0.000 0.483 183 V N 1.116 120.485 119.914 -0.907 0.000 2.295 183 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 183 V C 2.574 178.547 176.094 -0.202 0.000 1.049 183 V CA 2.060 64.122 62.300 -0.396 0.000 1.024 183 V CB -0.691 30.974 31.823 -0.264 0.000 0.648 183 V HN 0.546 nan 8.190 nan 0.000 0.447 184 K N -0.621 119.631 120.400 -0.247 0.000 2.097 184 K HA -0.179 4.138 4.320 -0.004 0.000 0.206 184 K C 2.136 178.668 176.600 -0.115 0.000 1.049 184 K CA 1.221 57.421 56.287 -0.145 0.000 0.933 184 K CB -0.184 32.237 32.500 -0.132 0.000 0.717 184 K HN 0.208 nan 8.250 nan 0.000 0.442 185 L N 1.431 122.531 121.223 -0.205 0.000 2.042 185 L HA -0.178 4.159 4.340 -0.004 0.000 0.210 185 L C 2.455 179.362 176.870 0.061 0.000 1.076 185 L CA 1.693 56.416 54.840 -0.196 0.000 0.749 185 L CB -0.765 40.981 42.059 -0.520 0.000 0.893 185 L HN 0.202 nan 8.230 nan 0.000 0.432 186 R N -0.883 119.689 120.500 0.121 0.000 2.062 186 R HA -0.084 4.254 4.340 -0.004 0.000 0.229 186 R C 2.205 178.602 176.300 0.163 0.000 1.128 186 R CA 1.238 57.473 56.100 0.225 0.000 0.960 186 R CB -0.229 30.230 30.300 0.266 0.000 0.855 186 R HN 0.295 nan 8.270 nan 0.000 0.432 187 A N 1.369 124.252 122.820 0.105 0.000 1.883 187 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 187 A C 2.210 179.878 177.584 0.139 0.000 1.186 187 A CA 1.447 53.542 52.037 0.096 0.000 0.624 187 A CB -0.654 18.365 19.000 0.031 0.000 0.822 187 A HN 0.370 nan 8.150 nan 0.000 0.444 188 L N -0.922 120.375 121.223 0.124 0.000 2.046 188 L HA -0.155 4.182 4.340 -0.004 0.000 0.208 188 L C 2.809 179.859 176.870 0.301 0.000 1.077 188 L CA 1.745 56.701 54.840 0.194 0.000 0.747 188 L CB -0.792 41.339 42.059 0.121 0.000 0.896 188 L HN 0.354 nan 8.230 nan 0.000 0.432 189 T N -1.058 113.642 114.554 0.242 0.000 2.746 189 T HA -0.176 4.172 4.350 -0.004 0.000 0.267 189 T C 1.449 176.311 174.700 0.270 0.000 1.039 189 T CA 1.432 63.677 62.100 0.242 0.000 1.142 189 T CB -0.236 68.758 68.868 0.209 0.000 0.866 189 T HN 0.298 nan 8.240 nan 0.000 0.444 190 D N 0.526 121.069 120.400 0.238 0.000 2.123 190 D HA -0.061 4.577 4.640 -0.004 0.000 0.196 190 D C 1.702 178.167 176.300 0.275 0.000 0.992 190 D CA 0.754 54.883 54.000 0.215 0.000 0.833 190 D CB -0.440 40.470 40.800 0.183 0.000 0.954 190 D HN 0.299 nan 8.370 nan 0.000 0.455 191 F N 0.572 120.621 119.950 0.165 0.000 2.102 191 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 191 F C 2.086 178.032 175.800 0.244 0.000 1.105 191 F CA 0.884 58.988 58.000 0.173 0.000 1.239 191 F CB -0.611 38.478 39.000 0.149 0.000 0.991 191 F HN -0.113 nan 8.300 nan 0.000 0.474 192 F N 1.363 121.404 119.950 0.150 0.000 2.075 192 F HA -0.155 4.370 4.527 -0.005 0.000 0.297 192 F C 2.367 178.145 175.800 -0.037 0.000 1.113 192 F CA 2.042 60.101 58.000 0.100 0.000 1.218 192 F CB -0.688 38.421 39.000 0.182 0.000 0.984 192 F HN -0.149 nan 8.300 nan 0.000 0.472 193 K N 0.306 120.913 120.400 0.346 0.000 2.074 193 K HA -0.240 4.078 4.320 -0.004 0.000 0.209 193 K C 1.954 178.538 176.600 -0.027 0.000 1.048 193 K CA 2.066 58.466 56.287 0.189 0.000 0.926 193 K CB -0.283 32.312 32.500 0.158 0.000 0.713 193 K HN 0.301 nan 8.250 nan 0.000 0.444 194 K N 0.164 120.527 120.400 -0.062 0.000 2.281 194 K HA -0.097 4.221 4.320 -0.004 0.000 0.203 194 K C 1.748 178.132 176.600 -0.360 0.000 1.046 194 K CA 0.870 57.083 56.287 -0.124 0.000 0.938 194 K CB 0.095 32.562 32.500 -0.054 0.000 0.737 194 K HN 0.061 nan 8.250 nan 0.000 0.458 195 R N 0.372 120.519 120.500 -0.588 0.000 2.334 195 R HA 0.031 4.368 4.340 -0.004 0.000 0.212 195 R C 0.126 175.867 176.300 -0.931 0.000 0.897 195 R CA 0.275 55.822 56.100 -0.921 0.000 1.056 195 R CB 0.214 29.743 30.300 -1.285 0.000 1.046 195 R HN 0.069 nan 8.270 nan 0.000 0.513 196 D N 0.963 120.987 120.400 -0.626 0.000 2.639 196 D HA 0.034 4.672 4.640 -0.004 0.000 0.233 196 D C 0.944 177.125 176.300 -0.197 0.000 1.161 196 D CA -0.174 53.607 54.000 -0.365 0.000 1.003 196 D CB 0.050 40.797 40.800 -0.087 0.000 1.034 196 D HN 0.057 nan 8.370 nan 0.000 0.514 197 H N 1.321 120.315 119.070 -0.127 0.000 2.353 197 H HA -0.133 4.421 4.556 -0.004 0.000 0.298 197 H C 1.169 176.471 175.328 -0.043 0.000 1.103 197 H CA 0.936 56.936 56.048 -0.080 0.000 1.293 197 H CB 0.349 30.059 29.762 -0.088 0.000 1.372 197 H HN 0.321 nan 8.280 nan 0.000 0.501 198 L N 0.783 122.054 121.223 0.079 0.000 2.667 198 L HA 0.086 4.424 4.340 -0.004 0.000 0.232 198 L C 0.430 177.325 176.870 0.042 0.000 1.138 198 L CA 0.364 55.234 54.840 0.050 0.000 0.921 198 L CB -0.295 41.786 42.059 0.037 0.000 1.180 198 L HN 0.179 nan 8.230 nan 0.000 0.487 199 Q N -0.070 119.758 119.800 0.046 0.000 2.454 199 Q HA -0.254 4.084 4.340 -0.004 0.000 0.341 199 Q C 0.260 176.300 176.000 0.066 0.000 1.437 199 Q CA 0.215 56.057 55.803 0.065 0.000 0.935 199 Q CB -1.009 27.760 28.738 0.051 0.000 1.164 199 Q HN 0.482 nan 8.270 nan 0.000 0.373 200 Q N -1.051 118.795 119.800 0.077 0.000 2.247 200 Q HA 0.191 4.528 4.340 -0.004 0.000 0.211 200 Q C 1.392 177.452 176.000 0.099 0.000 0.861 200 Q CA 0.958 56.803 55.803 0.070 0.000 0.949 200 Q CB 1.273 30.041 28.738 0.049 0.000 1.115 200 Q HN 0.765 nan 8.270 nan 0.000 0.507 201 G N 1.787 110.687 108.800 0.167 0.000 2.157 201 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.248 201 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.248 201 G C 0.179 175.276 174.900 0.329 0.000 0.979 201 G CA 0.517 45.726 45.100 0.182 0.000 0.650 201 G HN 0.492 nan 8.290 nan 0.000 0.529 202 S N -1.312 114.590 115.700 0.337 0.000 2.588 202 S HA 1.031 5.499 4.470 -0.004 0.000 0.275 202 S C -0.484 174.138 174.600 0.036 0.000 1.130 202 S CA 0.280 58.657 58.200 0.295 0.000 0.855 202 S CB 2.562 65.849 63.200 0.144 0.000 1.116 202 S HN 2.126 nan 8.310 nan 0.000 0.472 203 A N 0.855 123.616 122.820 -0.098 0.000 2.604 203 A HA 0.698 5.016 4.320 -0.004 0.000 0.295 203 A C -1.846 175.588 177.584 -0.249 0.000 1.067 203 A CA -0.628 51.175 52.037 -0.390 0.000 0.683 203 A CB 1.539 19.964 19.000 -0.958 0.000 1.281 203 A HN 0.878 nan 8.150 nan 0.000 0.407 204 D N 0.897 121.093 120.400 -0.340 0.000 2.193 204 D HA 0.648 5.286 4.640 -0.004 0.000 0.244 204 D C -1.465 174.652 176.300 -0.305 0.000 1.064 204 D CA 0.153 54.055 54.000 -0.165 0.000 0.845 204 D CB 0.692 41.427 40.800 -0.109 0.000 1.148 204 D HN 0.215 nan 8.370 nan 0.000 0.464 205 F N 2.727 122.629 119.950 -0.080 0.000 2.532 205 F HA 0.408 4.932 4.527 -0.004 0.000 0.321 205 F C 0.460 176.280 175.800 0.034 0.000 1.089 205 F CA -1.044 56.945 58.000 -0.019 0.000 0.926 205 F CB 1.516 40.560 39.000 0.073 0.000 1.168 205 F HN 0.153 nan 8.300 nan 0.000 0.459 206 I N 1.307 122.027 120.570 0.250 0.000 2.396 206 I HA 0.210 4.378 4.170 -0.004 0.000 0.292 206 I C 0.928 177.228 176.117 0.304 0.000 0.999 206 I CA -0.711 60.715 61.300 0.210 0.000 1.310 206 I CB 0.768 38.852 38.000 0.140 0.000 1.404 206 I HN 0.765 nan 8.210 nan 0.000 0.496 207 Y N 4.296 124.689 120.300 0.155 0.000 2.030 207 Y HA -0.417 4.131 4.550 -0.003 0.000 0.272 207 Y C 2.115 178.150 175.900 0.225 0.000 1.185 207 Y CA 2.701 60.911 58.100 0.183 0.000 1.120 207 Y CB -0.037 38.485 38.460 0.103 0.000 0.955 207 Y HN 0.836 nan 8.280 nan 0.000 0.495 208 D N -0.619 119.851 120.400 0.117 0.000 2.149 208 D HA -0.222 4.416 4.640 -0.004 0.000 0.198 208 D C 1.794 178.099 176.300 0.008 0.000 0.990 208 D CA 1.687 55.678 54.000 -0.015 0.000 0.839 208 D CB -0.367 40.480 40.800 0.078 0.000 0.948 208 D HN 0.542 nan 8.370 nan 0.000 0.460 209 D N -1.229 119.247 120.400 0.127 0.000 2.117 209 D HA -0.193 4.445 4.640 -0.004 0.000 0.198 209 D C 1.797 178.285 176.300 0.313 0.000 0.982 209 D CA 0.716 54.836 54.000 0.200 0.000 0.828 209 D CB -0.396 40.541 40.800 0.229 0.000 0.967 209 D HN 0.274 nan 8.370 nan 0.000 0.464 210 F N 0.885 120.960 119.950 0.209 0.000 2.095 210 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 210 F C 2.006 177.775 175.800 -0.052 0.000 1.104 210 F CA 1.409 59.503 58.000 0.157 0.000 1.232 210 F CB -0.420 38.574 39.000 -0.010 0.000 0.987 210 F HN 0.009 nan 8.300 nan 0.000 0.475 211 L N -0.030 121.011 121.223 -0.303 0.000 2.017 211 L HA -0.258 4.080 4.340 -0.004 0.000 0.208 211 L C 2.661 179.310 176.870 -0.367 0.000 1.073 211 L CA 1.945 56.528 54.840 -0.427 0.000 0.745 211 L CB -0.969 40.844 42.059 -0.411 0.000 0.894 211 L HN 0.315 nan 8.230 nan 0.000 0.432 212 Q N 0.033 119.685 119.800 -0.247 0.000 2.077 212 Q HA -0.212 4.126 4.340 -0.004 0.000 0.206 212 Q C 2.051 177.843 176.000 -0.347 0.000 0.989 212 Q CA 2.154 57.825 55.803 -0.221 0.000 0.853 212 Q CB -0.306 28.358 28.738 -0.124 0.000 0.907 212 Q HN 0.505 nan 8.270 nan 0.000 0.418 213 G N -0.415 108.074 108.800 -0.518 0.000 2.402 213 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.216 213 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.216 213 G C 1.495 175.810 174.900 -0.975 0.000 1.162 213 G CA 1.300 45.743 45.100 -1.096 0.000 0.777 213 G HN 0.587 nan 8.290 nan 0.000 0.539 214 T N -1.882 112.161 114.554 -0.852 0.000 3.014 214 T HA 0.108 4.456 4.350 -0.004 0.000 0.263 214 T C 2.313 176.775 174.700 -0.396 0.000 1.078 214 T CA 0.640 62.368 62.100 -0.620 0.000 1.135 214 T CB -0.061 68.361 68.868 -0.743 0.000 0.895 214 T HN 0.008 nan 8.240 nan 0.000 0.480 215 M N 1.591 120.977 119.600 -0.357 0.000 2.288 215 M HA 0.341 4.819 4.480 -0.004 0.000 0.266 215 M C 2.758 178.943 176.300 -0.191 0.000 1.072 215 M CA 1.100 56.262 55.300 -0.229 0.000 1.132 215 M CB -1.452 31.033 32.600 -0.192 0.000 1.386 215 M HN 0.495 nan 8.290 nan 0.000 0.432 216 A N 0.208 122.894 122.820 -0.224 0.000 2.019 216 A HA -0.009 4.309 4.320 -0.004 0.000 0.219 216 A C 1.500 178.999 177.584 -0.141 0.000 1.164 216 A CA 0.708 52.646 52.037 -0.165 0.000 0.644 216 A CB -0.452 18.443 19.000 -0.175 0.000 0.805 216 A HN 0.386 nan 8.150 nan 0.000 0.449 217 I N 0.000 120.461 120.570 -0.182 0.000 2.984 217 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 217 I CA 0.000 61.218 61.300 -0.137 0.000 1.566 217 I CB 0.000 37.905 38.000 -0.159 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494