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 1cwp_1_A DATA FIRST_RESID 42 DATA SEQUENCE KAIKAWTGYS VSKWTASCAA AEAKVTSAIT ISLPNELSSE RNKQLKVGRV DATA SEQUENCE LLWLGLLPSV SGTVKSCVTE TQTTAAASFQ VALAVADNSK DVVAAMYPEA DATA SEQUENCE FKGITLEQLA ADLTIYLYSS AALTEGDVIV HLEVEHVRPT FDDSFTPVY 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.589 176.600 -0.019 0.000 0.988 42 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 42 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 43 A N 3.286 126.099 122.820 -0.012 0.000 2.342 43 A HA 0.663 4.983 4.320 0.000 0.000 0.323 43 A C -0.458 177.117 177.584 -0.015 0.000 1.125 43 A CA -0.748 51.281 52.037 -0.013 0.000 0.785 43 A CB 0.649 19.647 19.000 -0.003 0.000 1.221 43 A HN 0.716 nan 8.150 nan 0.000 0.463 44 I N 2.662 123.216 120.570 -0.026 0.000 2.436 44 I HA 0.062 4.232 4.170 0.000 0.000 0.289 44 I C 0.677 176.770 176.117 -0.040 0.000 1.083 44 I CA 0.148 61.426 61.300 -0.038 0.000 1.372 44 I CB 0.655 38.617 38.000 -0.063 0.000 1.408 44 I HN 0.649 nan 8.210 nan 0.000 0.516 45 K N 4.837 125.223 120.400 -0.024 0.000 2.202 45 K HA 0.472 4.792 4.320 0.000 0.000 0.264 45 K C 0.088 176.649 176.600 -0.065 0.000 1.010 45 K CA -0.434 55.844 56.287 -0.014 0.000 0.940 45 K CB 1.231 33.747 32.500 0.026 0.000 0.983 45 K HN 0.695 nan 8.250 nan 0.000 0.475 46 A N 2.184 124.972 122.820 -0.054 0.000 2.250 46 A HA 0.275 4.596 4.320 0.000 0.000 0.283 46 A C -0.703 176.885 177.584 0.007 0.000 1.206 46 A CA -0.412 51.548 52.037 -0.128 0.000 0.840 46 A CB 0.074 19.051 19.000 -0.039 0.000 1.220 46 A HN 0.612 nan 8.150 nan 0.000 0.505 47 W N -0.779 120.541 121.300 0.033 0.000 2.253 47 W HA 0.413 5.073 4.660 0.000 0.000 0.348 47 W C 0.107 176.720 176.519 0.156 0.000 1.229 47 W CA -0.697 56.687 57.345 0.064 0.000 1.335 47 W CB 0.122 29.559 29.460 -0.039 0.000 1.165 47 W HN 0.541 nan 8.180 nan 0.000 0.631 48 T N 1.962 116.756 114.554 0.400 0.000 2.817 48 T HA 0.383 4.733 4.350 0.000 0.000 0.295 48 T C 0.988 175.847 174.700 0.265 0.000 0.958 48 T CA 1.459 63.702 62.100 0.239 0.000 1.157 48 T CB 0.290 69.242 68.868 0.141 0.000 0.898 48 T HN 0.746 nan 8.240 nan 0.000 0.536 49 G N 3.128 112.023 108.800 0.157 0.000 2.490 49 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 49 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 49 G C -0.139 174.748 174.900 -0.021 0.000 1.151 49 G CA -0.597 44.524 45.100 0.035 0.000 0.684 49 G HN 0.657 nan 8.290 nan 0.000 0.518 50 Y N 2.796 123.149 120.300 0.088 0.000 2.359 50 Y HA 0.517 5.067 4.550 0.000 0.000 0.330 50 Y C 1.093 176.953 175.900 -0.068 0.000 1.143 50 Y CA 0.159 58.268 58.100 0.016 0.000 1.318 50 Y CB 1.401 39.934 38.460 0.122 0.000 1.234 50 Y HN 0.533 nan 8.280 nan 0.000 0.522 51 S N 1.078 116.725 115.700 -0.089 0.000 2.607 51 S HA 0.824 5.294 4.470 0.000 0.000 0.303 51 S C -1.146 173.378 174.600 -0.127 0.000 1.086 51 S CA -0.971 57.173 58.200 -0.093 0.000 0.995 51 S CB 1.559 64.703 63.200 -0.094 0.000 1.084 51 S HN 0.317 nan 8.310 nan 0.000 0.507 52 V N 2.034 121.947 119.914 -0.002 0.000 2.394 52 V HA 0.544 4.664 4.120 0.000 0.000 0.282 52 V C -0.008 176.193 176.094 0.179 0.000 1.031 52 V CA -0.492 61.852 62.300 0.073 0.000 0.881 52 V CB 1.298 33.148 31.823 0.045 0.000 0.982 52 V HN 0.963 nan 8.190 nan 0.000 0.451 53 S N 4.580 120.466 115.700 0.311 0.000 2.451 53 S HA 0.611 5.081 4.470 0.000 0.000 0.301 53 S C -0.497 174.288 174.600 0.310 0.000 1.116 53 S CA -0.850 57.575 58.200 0.375 0.000 1.093 53 S CB 1.029 64.534 63.200 0.508 0.000 1.017 53 S HN 0.723 nan 8.310 nan 0.000 0.482 54 K N 2.285 122.846 120.400 0.269 0.000 2.397 54 K HA 0.644 4.964 4.320 0.000 0.000 0.253 54 K C -1.163 175.592 176.600 0.258 0.000 0.932 54 K CA -0.757 55.611 56.287 0.135 0.000 0.795 54 K CB 1.832 34.371 32.500 0.066 0.000 1.159 54 K HN 0.719 nan 8.250 nan 0.000 0.424 55 W N -0.052 121.198 121.300 -0.084 0.000 3.075 55 W HA 0.539 5.199 4.660 0.000 0.000 0.334 55 W C -1.045 175.350 176.519 -0.208 0.000 1.243 55 W CA -0.929 56.339 57.345 -0.129 0.000 1.170 55 W CB 0.483 29.885 29.460 -0.096 0.000 1.452 55 W HN 0.558 nan 8.180 nan 0.000 0.572 56 T N -0.368 114.189 114.554 0.005 0.000 2.950 56 T HA 0.888 5.238 4.350 0.000 0.000 0.288 56 T C -0.689 173.986 174.700 -0.043 0.000 1.035 56 T CA -0.522 61.446 62.100 -0.220 0.000 1.028 56 T CB 1.623 70.233 68.868 -0.430 0.000 1.109 56 T HN 1.492 nan 8.240 nan 0.000 0.514 57 A N 1.063 123.820 122.820 -0.104 0.000 2.427 57 A HA 0.704 5.024 4.320 0.000 0.000 0.298 57 A C -0.146 177.410 177.584 -0.048 0.000 1.036 57 A CA -0.832 51.185 52.037 -0.032 0.000 0.701 57 A CB 1.616 20.612 19.000 -0.006 0.000 1.250 57 A HN 0.777 nan 8.150 nan 0.000 0.412 58 S N 0.378 116.061 115.700 -0.028 0.000 2.584 58 S HA 0.350 4.820 4.470 0.000 0.000 0.273 58 S C 0.563 175.162 174.600 -0.002 0.000 1.311 58 S CA -0.329 57.860 58.200 -0.019 0.000 1.034 58 S CB 0.817 64.007 63.200 -0.016 0.000 0.939 58 S HN 1.062 nan 8.310 nan 0.000 0.513 59 C N 2.500 121.806 119.300 0.009 0.000 2.692 59 C HA 0.329 4.789 4.460 0.000 0.000 0.409 59 C C 1.600 176.599 174.990 0.014 0.000 1.284 59 C CA 0.276 59.306 59.018 0.020 0.000 1.909 59 C CB -0.444 27.311 27.740 0.026 0.000 2.713 59 C HN 0.955 nan 8.230 nan 0.000 0.649 60 A N 3.739 126.570 122.820 0.019 0.000 2.267 60 A HA 0.567 4.887 4.320 0.000 0.000 0.213 60 A C 1.054 178.645 177.584 0.012 0.000 1.192 60 A CA 1.067 53.113 52.037 0.015 0.000 0.851 60 A CB -0.668 18.345 19.000 0.021 0.000 0.881 60 A HN 2.731 nan 8.150 nan 0.000 0.494 61 A N -1.432 121.394 122.820 0.010 0.000 1.888 61 A HA 0.324 4.644 4.320 0.000 0.000 0.243 61 A C 0.269 177.855 177.584 0.004 0.000 1.351 61 A CA 0.776 52.816 52.037 0.005 0.000 0.702 61 A CB -1.724 17.278 19.000 0.004 0.000 1.185 61 A HN 2.249 nan 8.150 nan 0.000 0.265 62 A N 2.130 124.949 122.820 -0.002 0.000 2.524 62 A HA 0.882 5.202 4.320 0.000 0.000 0.286 62 A C -0.084 177.487 177.584 -0.021 0.000 1.203 62 A CA -0.192 51.842 52.037 -0.005 0.000 0.736 62 A CB 0.679 19.681 19.000 0.003 0.000 1.322 62 A HN 0.939 nan 8.150 nan 0.000 0.424 63 E N 0.193 120.379 120.200 -0.024 0.000 2.342 63 E HA 0.505 4.855 4.350 0.000 0.000 0.257 63 E C 0.248 176.805 176.600 -0.072 0.000 1.150 63 E CA -0.348 56.031 56.400 -0.036 0.000 0.926 63 E CB 0.809 30.496 29.700 -0.022 0.000 1.074 63 E HN 0.826 nan 8.360 nan 0.000 0.449 64 A N 1.289 124.062 122.820 -0.077 0.000 2.498 64 A HA 0.037 4.357 4.320 0.000 0.000 0.239 64 A C 0.172 177.668 177.584 -0.147 0.000 1.068 64 A CA 0.160 52.124 52.037 -0.122 0.000 0.766 64 A CB -0.126 18.827 19.000 -0.078 0.000 1.003 64 A HN 0.772 nan 8.150 nan 0.000 0.497 65 K N -1.029 119.192 120.400 -0.299 0.000 3.274 65 K HA -0.152 4.168 4.320 0.000 0.000 0.300 65 K C -0.435 176.105 176.600 -0.101 0.000 1.230 65 K CA 0.939 57.070 56.287 -0.260 0.000 0.884 65 K CB -2.144 30.365 32.500 0.014 0.000 1.242 65 K HN 0.458 nan 8.250 nan 0.000 0.467 66 V N 1.224 121.044 119.914 -0.156 0.000 2.472 66 V HA 0.193 4.313 4.120 0.000 0.000 0.290 66 V C 0.649 176.782 176.094 0.065 0.000 1.037 66 V CA -0.452 61.849 62.300 0.002 0.000 0.908 66 V CB 1.863 33.688 31.823 0.002 0.000 0.985 66 V HN 0.060 nan 8.190 nan 0.000 0.454 67 T N 4.120 118.798 114.554 0.208 0.000 2.738 67 T HA 0.385 4.735 4.350 0.000 0.000 0.298 67 T C 0.302 175.152 174.700 0.250 0.000 0.962 67 T CA -0.313 61.976 62.100 0.316 0.000 0.972 67 T CB 0.548 69.638 68.868 0.371 0.000 0.928 67 T HN 0.865 nan 8.240 nan 0.000 0.474 68 S N 2.122 117.966 115.700 0.240 0.000 2.713 68 S HA 0.880 5.350 4.470 0.000 0.000 0.283 68 S C -0.229 174.525 174.600 0.256 0.000 1.161 68 S CA -1.128 57.189 58.200 0.196 0.000 0.999 68 S CB 1.557 64.826 63.200 0.115 0.000 1.039 68 S HN 0.830 nan 8.310 nan 0.000 0.548 69 A N 0.653 123.565 122.820 0.153 0.000 2.371 69 A HA 0.794 5.114 4.320 0.000 0.000 0.311 69 A C -0.784 176.762 177.584 -0.063 0.000 1.068 69 A CA -0.839 51.199 52.037 0.002 0.000 0.744 69 A CB 0.564 19.568 19.000 0.006 0.000 1.239 69 A HN 0.792 nan 8.150 nan 0.000 0.435 70 I N 1.474 121.958 120.570 -0.145 0.000 2.474 70 I HA 0.347 4.518 4.170 0.000 0.000 0.294 70 I C -0.175 175.863 176.117 -0.132 0.000 1.005 70 I CA -0.447 60.797 61.300 -0.094 0.000 1.113 70 I CB 2.510 40.474 38.000 -0.061 0.000 1.289 70 I HN 0.597 nan 8.210 nan 0.000 0.436 71 T N 6.373 120.880 114.554 -0.080 0.000 2.806 71 T HA 0.482 4.832 4.350 0.000 0.000 0.290 71 T C 0.159 174.840 174.700 -0.031 0.000 0.966 71 T CA -0.356 61.700 62.100 -0.074 0.000 1.060 71 T CB 0.698 69.535 68.868 -0.052 0.000 0.927 71 T HN 0.261 nan 8.240 nan 0.000 0.485 72 I N 3.894 124.447 120.570 -0.028 0.000 2.436 72 I HA 0.202 4.372 4.170 0.000 0.000 0.289 72 I C 0.742 176.899 176.117 0.068 0.000 1.083 72 I CA -0.165 61.174 61.300 0.064 0.000 1.372 72 I CB 0.328 38.353 38.000 0.043 0.000 1.408 72 I HN 0.642 nan 8.210 nan 0.000 0.516 73 S N 6.782 122.540 115.700 0.097 0.000 2.500 73 S HA 0.648 5.118 4.470 0.000 0.000 0.301 73 S C -0.663 173.838 174.600 -0.165 0.000 1.092 73 S CA -0.985 57.198 58.200 -0.028 0.000 1.030 73 S CB 1.848 65.016 63.200 -0.054 0.000 1.031 73 S HN 0.389 nan 8.310 nan 0.000 0.483 74 L N 3.726 124.795 121.223 -0.257 0.000 2.426 74 L HA 0.386 4.726 4.340 0.000 0.000 0.271 74 L C -1.814 174.703 176.870 -0.588 0.000 1.169 74 L CA -1.238 53.294 54.840 -0.513 0.000 0.836 74 L CB 0.183 42.034 42.059 -0.348 0.000 1.112 74 L HN 0.558 nan 8.230 nan 0.000 0.465 75 P HA 0.110 nan 4.420 nan 0.000 0.275 75 P C -0.114 176.968 177.300 -0.363 0.000 1.227 75 P CA -0.394 62.348 63.100 -0.597 0.000 0.781 75 P CB 0.676 31.965 31.700 -0.684 0.000 0.906 76 N N 2.656 121.213 118.700 -0.238 0.000 2.089 76 N HA -0.238 4.502 4.740 0.000 0.000 0.198 76 N C 1.324 176.755 175.510 -0.132 0.000 1.017 76 N CA 1.922 54.877 53.050 -0.157 0.000 0.880 76 N CB -0.345 38.077 38.487 -0.108 0.000 1.042 76 N HN 0.602 nan 8.380 nan 0.000 0.446 77 E N 0.943 121.067 120.200 -0.127 0.000 2.118 77 E HA -0.094 4.256 4.350 0.000 0.000 0.195 77 E C 1.688 178.225 176.600 -0.104 0.000 0.992 77 E CA 0.805 57.155 56.400 -0.083 0.000 0.804 77 E CB -0.315 29.351 29.700 -0.056 0.000 0.741 77 E HN 0.386 nan 8.360 nan 0.000 0.458 78 L N 0.601 121.711 121.223 -0.189 0.000 2.592 78 L HA 0.149 4.489 4.340 0.000 0.000 0.227 78 L C 1.415 178.173 176.870 -0.187 0.000 1.127 78 L CA -0.006 54.701 54.840 -0.221 0.000 0.884 78 L CB 0.145 41.993 42.059 -0.350 0.000 1.065 78 L HN 0.055 nan 8.230 nan 0.000 0.457 79 S N -0.339 115.265 115.700 -0.160 0.000 2.607 79 S HA -0.014 4.456 4.470 0.000 0.000 0.224 79 S C 1.147 175.698 174.600 -0.083 0.000 0.969 79 S CA 0.106 58.228 58.200 -0.129 0.000 0.927 79 S CB -0.088 63.034 63.200 -0.130 0.000 0.772 79 S HN 0.569 nan 8.310 nan 0.000 0.533 80 S N 1.016 116.681 115.700 -0.059 0.000 2.593 80 S HA 0.252 4.722 4.470 0.000 0.000 0.269 80 S C 0.999 175.570 174.600 -0.049 0.000 1.334 80 S CA -0.487 57.696 58.200 -0.028 0.000 1.015 80 S CB 0.846 64.062 63.200 0.027 0.000 0.912 80 S HN 0.132 nan 8.310 nan 0.000 0.541 81 E N 1.220 121.399 120.200 -0.035 0.000 2.097 81 E HA -0.187 4.163 4.350 0.000 0.000 0.196 81 E C 2.108 178.664 176.600 -0.074 0.000 1.000 81 E CA 1.703 58.076 56.400 -0.045 0.000 0.804 81 E CB -0.233 29.451 29.700 -0.027 0.000 0.740 81 E HN 0.768 nan 8.360 nan 0.000 0.454 82 R N -0.420 120.018 120.500 -0.102 0.000 2.073 82 R HA 0.026 4.366 4.340 0.000 0.000 0.229 82 R C 2.070 178.254 176.300 -0.194 0.000 1.120 82 R CA 1.478 57.462 56.100 -0.193 0.000 0.967 82 R CB -0.196 29.878 30.300 -0.376 0.000 0.862 82 R HN 0.241 nan 8.270 nan 0.000 0.436 83 N N 0.114 118.718 118.700 -0.160 0.000 2.289 83 N HA -0.141 4.599 4.740 0.000 0.000 0.184 83 N C 1.341 176.785 175.510 -0.110 0.000 1.016 83 N CA 1.043 54.016 53.050 -0.129 0.000 0.872 83 N CB 0.108 38.534 38.487 -0.101 0.000 0.973 83 N HN 0.159 nan 8.380 nan 0.000 0.433 84 K N 0.423 120.763 120.400 -0.101 0.000 2.209 84 K HA -0.084 4.236 4.320 0.000 0.000 0.204 84 K C 1.439 178.003 176.600 -0.059 0.000 1.048 84 K CA 0.799 57.036 56.287 -0.084 0.000 0.940 84 K CB 0.117 32.572 32.500 -0.074 0.000 0.729 84 K HN 0.211 nan 8.250 nan 0.000 0.451 85 Q N 0.476 120.238 119.800 -0.063 0.000 2.488 85 Q HA -0.013 4.327 4.340 0.000 0.000 0.211 85 Q C 0.259 176.245 176.000 -0.022 0.000 0.967 85 Q CA 0.386 56.163 55.803 -0.044 0.000 0.926 85 Q CB -0.283 28.419 28.738 -0.060 0.000 0.992 85 Q HN 0.143 nan 8.270 nan 0.000 0.506 86 L N 1.658 122.869 121.223 -0.019 0.000 2.514 86 L HA -0.065 4.275 4.340 0.000 0.000 0.280 86 L C 0.525 177.443 176.870 0.080 0.000 1.223 86 L CA 0.795 55.653 54.840 0.030 0.000 0.864 86 L CB 0.168 42.272 42.059 0.075 0.000 1.118 86 L HN -0.082 nan 8.230 nan 0.000 0.494 87 K N 2.008 122.472 120.400 0.107 0.000 2.174 87 K HA 0.417 4.738 4.320 0.000 0.000 0.275 87 K C -0.630 176.152 176.600 0.303 0.000 1.015 87 K CA -0.768 55.625 56.287 0.177 0.000 0.933 87 K CB 1.350 33.957 32.500 0.178 0.000 1.025 87 K HN 0.291 nan 8.250 nan 0.000 0.463 88 V N 1.862 121.944 119.914 0.279 0.000 2.834 88 V HA 0.278 4.398 4.120 0.000 0.000 0.301 88 V C 0.930 177.223 176.094 0.333 0.000 1.066 88 V CA 0.109 62.587 62.300 0.297 0.000 1.052 88 V CB 1.460 33.407 31.823 0.208 0.000 1.021 88 V HN 1.079 nan 8.190 nan 0.000 0.480 89 G N 2.895 111.835 108.800 0.234 0.000 3.364 89 G HA2 0.336 4.296 3.960 0.000 0.000 0.191 89 G HA3 0.336 4.296 3.960 0.000 0.000 0.191 89 G C -0.244 174.641 174.900 -0.024 0.000 1.352 89 G CA -0.841 44.299 45.100 0.067 0.000 0.758 89 G HN 0.546 nan 8.290 nan 0.000 0.730 90 R N -0.529 119.796 120.500 -0.292 0.000 2.490 90 R HA 0.538 4.878 4.340 0.000 0.000 0.280 90 R C -1.084 175.198 176.300 -0.031 0.000 1.077 90 R CA -0.156 55.832 56.100 -0.186 0.000 1.065 90 R CB 1.616 31.692 30.300 -0.372 0.000 1.003 90 R HN 0.140 nan 8.270 nan 0.000 0.470 91 V N 4.077 124.046 119.914 0.092 0.000 2.656 91 V HA 0.402 4.522 4.120 0.000 0.000 0.307 91 V C -0.891 175.333 176.094 0.216 0.000 1.051 91 V CA -0.895 61.500 62.300 0.159 0.000 0.893 91 V CB 1.877 33.861 31.823 0.268 0.000 0.999 91 V HN 0.511 nan 8.190 nan 0.000 0.426 92 L N 4.917 126.230 121.223 0.150 0.000 2.354 92 L HA 0.856 5.196 4.340 0.000 0.000 0.269 92 L C -1.386 175.600 176.870 0.194 0.000 1.005 92 L CA -0.484 54.453 54.840 0.162 0.000 0.819 92 L CB 1.892 44.012 42.059 0.103 0.000 1.311 92 L HN 0.635 nan 8.230 nan 0.000 0.423 93 L N 3.632 124.994 121.223 0.231 0.000 2.406 93 L HA 0.577 4.917 4.340 0.000 0.000 0.272 93 L C -1.258 175.785 176.870 0.288 0.000 0.980 93 L CA 0.091 55.079 54.840 0.247 0.000 0.831 93 L CB 1.474 43.705 42.059 0.287 0.000 1.253 93 L HN 0.726 nan 8.230 nan 0.000 0.406 94 W N 4.753 126.072 121.300 0.032 0.000 2.382 94 W HA 0.723 5.383 4.660 0.000 0.000 0.482 94 W C -0.927 175.626 176.519 0.056 0.000 1.856 94 W CA -0.190 57.158 57.345 0.006 0.000 2.018 94 W CB 0.818 30.259 29.460 -0.032 0.000 1.858 94 W HN 0.262 nan 8.180 nan 0.000 0.729 95 L N 1.206 122.732 121.223 0.506 0.000 2.969 95 L HA 0.302 4.642 4.340 0.000 0.000 0.250 95 L C -0.518 176.571 176.870 0.365 0.000 0.953 95 L CA -0.293 54.752 54.840 0.341 0.000 1.066 95 L CB 0.665 42.848 42.059 0.206 0.000 1.497 95 L HN 0.492 nan 8.230 nan 0.000 0.512 96 G N 4.895 113.952 108.800 0.428 0.000 3.628 96 G HA2 0.536 4.496 3.960 0.000 0.000 0.328 96 G HA3 0.536 4.496 3.960 0.000 0.000 0.328 96 G C -0.192 174.848 174.900 0.232 0.000 1.200 96 G CA -0.378 44.954 45.100 0.388 0.000 1.364 96 G HN 0.518 nan 8.290 nan 0.000 0.503 97 L N -0.107 121.214 121.223 0.163 0.000 2.395 97 L HA 0.634 4.974 4.340 0.000 0.000 0.269 97 L C 0.469 177.394 176.870 0.091 0.000 1.133 97 L CA -1.064 53.843 54.840 0.112 0.000 0.812 97 L CB 0.948 43.060 42.059 0.088 0.000 1.125 97 L HN 0.126 nan 8.230 nan 0.000 0.452 98 L N 3.994 125.260 121.223 0.072 0.000 2.485 98 L HA 0.148 4.488 4.340 0.000 0.000 0.275 98 L C -0.906 175.991 176.870 0.045 0.000 1.207 98 L CA -0.871 54.003 54.840 0.056 0.000 0.855 98 L CB 0.702 42.788 42.059 0.044 0.000 1.114 98 L HN 0.642 nan 8.230 nan 0.000 0.485 99 P HA -0.206 nan 4.420 nan 0.000 0.218 99 P C 0.764 178.077 177.300 0.023 0.000 1.146 99 P CA 1.663 64.780 63.100 0.029 0.000 0.820 99 P CB 0.150 31.866 31.700 0.027 0.000 0.778 100 S N -1.495 114.218 115.700 0.022 0.000 2.517 100 S HA 0.091 4.561 4.470 0.000 0.000 0.214 100 S C 0.969 175.578 174.600 0.016 0.000 0.991 100 S CA -0.340 57.870 58.200 0.017 0.000 0.906 100 S CB -0.745 62.464 63.200 0.015 0.000 0.789 100 S HN -0.085 nan 8.310 nan 0.000 0.513 101 V N 4.367 124.293 119.914 0.021 0.000 2.475 101 V HA 0.212 4.332 4.120 0.000 0.000 0.292 101 V C 0.373 176.477 176.094 0.017 0.000 1.003 101 V CA 0.098 62.409 62.300 0.019 0.000 1.120 101 V CB -0.177 31.662 31.823 0.027 0.000 0.937 101 V HN 0.602 nan 8.190 nan 0.000 0.476 102 S N 3.565 119.271 115.700 0.011 0.000 2.561 102 S HA 0.950 5.420 4.470 0.000 0.000 0.303 102 S C -0.107 174.498 174.600 0.008 0.000 1.110 102 S CA -0.032 58.175 58.200 0.010 0.000 1.034 102 S CB 1.896 65.101 63.200 0.008 0.000 1.010 102 S HN 1.628 nan 8.310 nan 0.000 0.482 103 G N 1.620 110.429 108.800 0.014 0.000 2.369 103 G HA2 0.357 4.317 3.960 0.000 0.000 0.295 103 G HA3 0.357 4.317 3.960 0.000 0.000 0.295 103 G C -0.769 174.150 174.900 0.032 0.000 1.298 103 G CA -0.325 44.785 45.100 0.017 0.000 0.940 103 G HN 1.281 nan 8.290 nan 0.000 0.536 104 T N -1.639 112.947 114.554 0.054 0.000 2.845 104 T HA 0.695 5.045 4.350 0.000 0.000 0.288 104 T C -0.229 174.538 174.700 0.113 0.000 0.980 104 T CA -0.664 61.484 62.100 0.081 0.000 1.071 104 T CB 1.894 70.818 68.868 0.093 0.000 0.941 104 T HN 1.254 nan 8.240 nan 0.000 0.487 105 V N 2.964 122.945 119.914 0.112 0.000 2.638 105 V HA 0.594 4.714 4.120 0.000 0.000 0.306 105 V C -0.336 175.858 176.094 0.166 0.000 1.052 105 V CA -0.958 61.425 62.300 0.138 0.000 0.885 105 V CB 1.811 33.697 31.823 0.104 0.000 0.999 105 V HN 0.907 nan 8.190 nan 0.000 0.424 106 K N 2.087 122.628 120.400 0.234 0.000 2.426 106 K HA 0.843 5.163 4.320 0.000 0.000 0.251 106 K C -0.966 175.923 176.600 0.481 0.000 0.941 106 K CA -0.647 55.803 56.287 0.272 0.000 0.808 106 K CB 2.475 34.996 32.500 0.036 0.000 1.265 106 K HN 0.636 nan 8.250 nan 0.000 0.432 107 S N 0.608 116.595 115.700 0.480 0.000 2.550 107 S HA 0.736 5.206 4.470 0.000 0.000 0.270 107 S C -1.672 173.090 174.600 0.270 0.000 1.145 107 S CA -0.556 57.873 58.200 0.382 0.000 0.852 107 S CB 0.937 64.291 63.200 0.256 0.000 1.119 107 S HN 0.833 nan 8.310 nan 0.000 0.465 108 C N 1.100 120.473 119.300 0.121 0.000 3.239 108 C HA 0.816 5.276 4.460 0.000 0.000 0.329 108 C C -1.315 173.727 174.990 0.087 0.000 1.252 108 C CA -0.785 58.310 59.018 0.129 0.000 1.323 108 C CB 0.390 28.111 27.740 -0.032 0.000 1.663 108 C HN 0.598 nan 8.230 nan 0.000 0.487 109 V N 2.542 122.510 119.914 0.090 0.000 2.304 109 V HA 0.693 4.813 4.120 0.000 0.000 0.278 109 V C 0.174 176.246 176.094 -0.036 0.000 1.018 109 V CA 0.433 62.693 62.300 -0.066 0.000 0.814 109 V CB 0.980 32.695 31.823 -0.180 0.000 1.021 109 V HN 1.106 nan 8.190 nan 0.000 0.440 110 T N 2.797 117.380 114.554 0.049 0.000 2.883 110 T HA 0.419 4.769 4.350 0.000 0.000 0.296 110 T C -0.409 174.357 174.700 0.111 0.000 1.117 110 T CA -0.789 61.383 62.100 0.119 0.000 1.006 110 T CB 1.907 70.837 68.868 0.105 0.000 1.191 110 T HN 0.655 nan 8.240 nan 0.000 0.508 111 E N 1.696 121.961 120.200 0.109 0.000 2.534 111 E HA 0.065 4.415 4.350 0.000 0.000 0.264 111 E C -0.043 176.626 176.600 0.115 0.000 0.981 111 E CA 0.464 56.907 56.400 0.073 0.000 0.948 111 E CB 0.153 29.896 29.700 0.072 0.000 0.934 111 E HN 0.407 nan 8.360 nan 0.000 0.459 112 T N 3.649 118.249 114.554 0.077 0.000 2.800 112 T HA -0.064 4.286 4.350 0.000 0.000 0.283 112 T C 0.161 174.946 174.700 0.141 0.000 0.999 112 T CA 0.134 62.307 62.100 0.122 0.000 1.176 112 T CB 0.234 69.130 68.868 0.047 0.000 0.973 112 T HN 0.305 nan 8.240 nan 0.000 0.519 113 Q N 1.366 121.301 119.800 0.225 0.000 2.193 113 Q HA 0.432 4.772 4.340 0.000 0.000 0.246 113 Q C 1.313 177.348 176.000 0.059 0.000 0.959 113 Q CA -0.205 55.645 55.803 0.077 0.000 0.904 113 Q CB 1.077 29.750 28.738 -0.109 0.000 1.238 113 Q HN 0.646 nan 8.270 nan 0.000 0.469 114 T N -0.811 113.752 114.554 0.015 0.000 2.976 114 T HA 0.076 4.426 4.350 0.000 0.000 0.257 114 T C -0.103 174.601 174.700 0.007 0.000 1.051 114 T CA 0.823 62.934 62.100 0.018 0.000 1.141 114 T CB 0.237 69.112 68.868 0.011 0.000 0.881 114 T HN 0.620 nan 8.240 nan 0.000 0.461 115 T N 1.748 116.287 114.554 -0.024 0.000 3.241 115 T HA 0.655 5.005 4.350 0.000 0.000 0.387 115 T C 1.457 176.101 174.700 -0.094 0.000 1.451 115 T CA -0.094 61.989 62.100 -0.029 0.000 1.363 115 T CB 0.973 69.832 68.868 -0.016 0.000 1.074 115 T HN 0.198 nan 8.240 nan 0.000 0.598 116 A N 2.773 125.517 122.820 -0.127 0.000 1.888 116 A HA -0.311 4.009 4.320 0.000 0.000 0.249 116 A C 2.573 179.949 177.584 -0.347 0.000 2.120 116 A CA 2.786 54.616 52.037 -0.346 0.000 0.772 116 A CB -1.377 17.593 19.000 -0.050 0.000 0.844 116 A HN 1.017 nan 8.150 nan 0.000 0.525 117 A N -1.060 121.723 122.820 -0.061 0.000 2.024 117 A HA 0.130 4.450 4.320 0.000 0.000 0.220 117 A C 2.461 180.085 177.584 0.066 0.000 1.164 117 A CA 2.338 54.426 52.037 0.086 0.000 0.643 117 A CB -1.024 18.024 19.000 0.079 0.000 0.806 117 A HN 1.601 nan 8.150 nan 0.000 0.451 118 A N 0.461 123.249 122.820 -0.053 0.000 2.070 118 A HA -0.054 4.266 4.320 0.000 0.000 0.220 118 A C 2.393 179.921 177.584 -0.093 0.000 1.159 118 A CA 1.965 53.974 52.037 -0.047 0.000 0.656 118 A CB -0.969 17.997 19.000 -0.057 0.000 0.800 118 A HN 1.055 nan 8.150 nan 0.000 0.453 119 S N -0.150 115.389 115.700 -0.268 0.000 2.372 119 S HA -0.262 4.208 4.470 0.000 0.000 0.227 119 S C 1.603 176.043 174.600 -0.267 0.000 1.044 119 S CA 1.747 59.734 58.200 -0.356 0.000 1.050 119 S CB -1.032 61.748 63.200 -0.700 0.000 0.901 119 S HN 0.442 nan 8.310 nan 0.000 0.447 120 F N 2.329 122.247 119.950 -0.053 0.000 2.269 120 F HA 0.026 4.553 4.527 0.000 0.000 0.301 120 F C 2.786 178.573 175.800 -0.022 0.000 1.082 120 F CA 1.145 59.131 58.000 -0.023 0.000 1.360 120 F CB -0.554 38.410 39.000 -0.060 0.000 1.041 120 F HN 0.303 nan 8.300 nan 0.000 0.512 121 Q N -0.773 119.092 119.800 0.108 0.000 2.432 121 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 121 Q C 1.736 177.757 176.000 0.035 0.000 0.945 121 Q CA 0.646 56.484 55.803 0.060 0.000 0.924 121 Q CB 0.265 29.024 28.738 0.034 0.000 1.016 121 Q HN 0.335 nan 8.270 nan 0.000 0.503 122 V N -0.207 119.720 119.914 0.022 0.000 3.307 122 V HA 0.191 4.311 4.120 0.000 0.000 0.244 122 V C 0.775 176.890 176.094 0.036 0.000 1.196 122 V CA 0.249 62.562 62.300 0.021 0.000 1.132 122 V CB 0.249 32.077 31.823 0.010 0.000 0.875 122 V HN 0.183 nan 8.190 nan 0.000 0.468 123 A N 1.023 123.862 122.820 0.033 0.000 2.573 123 A HA 0.061 4.381 4.320 0.000 0.000 0.250 123 A C 1.198 178.841 177.584 0.099 0.000 1.049 123 A CA 0.411 52.495 52.037 0.078 0.000 0.767 123 A CB -0.281 18.748 19.000 0.049 0.000 0.965 123 A HN 0.513 nan 8.150 nan 0.000 0.514 124 L N 1.169 122.473 121.223 0.136 0.000 2.549 124 L HA 0.122 4.462 4.340 0.000 0.000 0.229 124 L C 1.120 177.991 176.870 0.001 0.000 1.158 124 L CA 1.030 55.913 54.840 0.071 0.000 0.842 124 L CB -0.717 41.380 42.059 0.064 0.000 0.952 124 L HN 0.876 nan 8.230 nan 0.000 0.452 125 A N -0.671 122.165 122.820 0.026 0.000 2.565 125 A HA 0.629 4.949 4.320 0.000 0.000 0.298 125 A C -1.181 176.411 177.584 0.013 0.000 1.062 125 A CA -0.436 51.521 52.037 -0.133 0.000 0.723 125 A CB 1.323 19.994 19.000 -0.547 0.000 1.282 125 A HN -0.194 nan 8.150 nan 0.000 0.400 126 V N 0.695 120.632 119.914 0.038 0.000 2.876 126 V HA 0.844 4.964 4.120 0.000 0.000 0.312 126 V C 0.368 176.524 176.094 0.104 0.000 1.085 126 V CA -0.222 62.165 62.300 0.145 0.000 0.945 126 V CB 2.055 34.022 31.823 0.240 0.000 1.017 126 V HN 1.714 nan 8.190 nan 0.000 0.428 127 A N 2.107 125.019 122.820 0.153 0.000 2.260 127 A HA 0.732 5.052 4.320 0.000 0.000 0.314 127 A C -0.718 176.940 177.584 0.123 0.000 1.257 127 A CA -0.315 51.788 52.037 0.110 0.000 0.871 127 A CB 0.592 19.667 19.000 0.125 0.000 1.166 127 A HN 0.770 nan 8.150 nan 0.000 0.522 128 D N 0.396 120.838 120.400 0.071 0.000 2.414 128 D HA 0.338 4.978 4.640 0.000 0.000 0.241 128 D C 0.289 176.613 176.300 0.040 0.000 1.008 128 D CA -0.282 53.753 54.000 0.057 0.000 1.001 128 D CB 1.502 42.319 40.800 0.028 0.000 1.277 128 D HN 0.523 nan 8.370 nan 0.000 0.538 129 N N -1.183 117.539 118.700 0.038 0.000 2.227 129 N HA -0.087 4.653 4.740 0.000 0.000 0.196 129 N C 1.021 176.537 175.510 0.011 0.000 1.142 129 N CA 0.060 53.125 53.050 0.025 0.000 0.887 129 N CB -0.083 38.426 38.487 0.037 0.000 1.022 129 N HN 0.172 nan 8.380 nan 0.000 0.500 130 S N -0.551 115.156 115.700 0.011 0.000 2.561 130 S HA 0.111 4.581 4.470 0.000 0.000 0.225 130 S C 0.594 175.190 174.600 -0.007 0.000 0.977 130 S CA 0.099 58.300 58.200 0.002 0.000 0.926 130 S CB -0.008 63.193 63.200 0.001 0.000 0.769 130 S HN 0.018 nan 8.310 nan 0.000 0.533 131 K N 1.380 121.775 120.400 -0.009 0.000 2.156 131 K HA 0.345 4.665 4.320 0.000 0.000 0.250 131 K C -0.109 176.474 176.600 -0.028 0.000 0.955 131 K CA -0.653 55.623 56.287 -0.019 0.000 0.855 131 K CB 0.961 33.449 32.500 -0.019 0.000 1.101 131 K HN -0.143 nan 8.250 nan 0.000 0.434 132 D N 0.222 120.602 120.400 -0.033 0.000 2.239 132 D HA -0.108 4.532 4.640 0.000 0.000 0.202 132 D C 0.201 176.465 176.300 -0.059 0.000 0.993 132 D CA 1.182 55.157 54.000 -0.043 0.000 0.874 132 D CB 0.245 41.020 40.800 -0.042 0.000 0.922 132 D HN 0.161 nan 8.370 nan 0.000 0.464 133 V N 0.072 119.949 119.914 -0.062 0.000 2.604 133 V HA 0.272 4.393 4.120 0.000 0.000 0.305 133 V C 0.474 176.525 176.094 -0.073 0.000 1.043 133 V CA -0.779 61.470 62.300 -0.085 0.000 0.888 133 V CB 2.451 34.220 31.823 -0.091 0.000 0.995 133 V HN -0.285 nan 8.190 nan 0.000 0.429 134 V N 2.765 122.622 119.914 -0.095 0.000 2.955 134 V HA 0.650 4.770 4.120 0.000 0.000 0.379 134 V C 0.620 176.684 176.094 -0.050 0.000 1.288 134 V CA 0.220 62.487 62.300 -0.054 0.000 1.358 134 V CB -0.178 31.617 31.823 -0.046 0.000 1.406 134 V HN 0.945 nan 8.190 nan 0.000 0.569 135 A N 0.526 123.306 122.820 -0.065 0.000 2.387 135 A HA 1.013 5.333 4.320 0.000 0.000 0.303 135 A C -0.369 177.188 177.584 -0.047 0.000 1.145 135 A CA -0.293 51.714 52.037 -0.049 0.000 0.801 135 A CB 1.930 20.863 19.000 -0.110 0.000 1.342 135 A HN 0.852 nan 8.150 nan 0.000 0.440 136 A N 0.923 123.713 122.820 -0.051 0.000 2.385 136 A HA 0.654 4.974 4.320 0.000 0.000 0.290 136 A C -0.873 176.519 177.584 -0.321 0.000 1.094 136 A CA -0.309 51.604 52.037 -0.207 0.000 0.729 136 A CB 0.894 19.862 19.000 -0.054 0.000 1.194 136 A HN 0.711 nan 8.150 nan 0.000 0.442 137 M N 2.360 121.691 119.600 -0.449 0.000 2.268 137 M HA 0.392 4.872 4.480 0.000 0.000 0.344 137 M C -1.518 174.477 176.300 -0.510 0.000 1.106 137 M CA -0.525 54.587 55.300 -0.312 0.000 1.010 137 M CB 0.927 33.418 32.600 -0.181 0.000 1.649 137 M HN 0.694 nan 8.290 nan 0.000 0.443 138 Y N 3.980 124.240 120.300 -0.066 0.000 2.696 138 Y HA 0.304 4.855 4.550 0.000 0.000 0.378 138 Y C -1.921 173.894 175.900 -0.142 0.000 1.012 138 Y CA -1.676 56.342 58.100 -0.137 0.000 1.396 138 Y CB -0.420 37.928 38.460 -0.186 0.000 1.415 138 Y HN 0.481 nan 8.280 nan 0.000 0.569 139 P HA -0.091 nan 4.420 nan 0.000 0.302 139 P C 0.881 178.176 177.300 -0.009 0.000 1.301 139 P CA 0.156 63.246 63.100 -0.016 0.000 0.770 139 P CB 0.545 32.234 31.700 -0.018 0.000 1.458 140 E N -1.141 119.076 120.200 0.027 0.000 2.659 140 E HA -0.349 4.002 4.350 0.000 0.000 0.272 140 E C 1.406 177.993 176.600 -0.022 0.000 1.307 140 E CA 1.144 57.562 56.400 0.030 0.000 0.964 140 E CB -0.656 29.065 29.700 0.035 0.000 0.813 140 E HN 0.356 nan 8.360 nan 0.000 0.488 141 A N -0.336 122.410 122.820 -0.123 0.000 2.016 141 A HA -0.012 4.309 4.320 0.000 0.000 0.217 141 A C 1.149 178.536 177.584 -0.329 0.000 1.162 141 A CA 0.679 52.533 52.037 -0.305 0.000 0.662 141 A CB 0.206 18.890 19.000 -0.527 0.000 0.812 141 A HN 0.180 nan 8.150 nan 0.000 0.450 142 F N -1.054 118.932 119.950 0.060 0.000 2.815 142 F HA 0.345 4.872 4.527 0.000 0.000 0.335 142 F C 1.220 177.063 175.800 0.072 0.000 1.179 142 F CA -1.141 56.883 58.000 0.039 0.000 1.204 142 F CB -0.119 38.881 39.000 0.001 0.000 1.050 142 F HN 0.045 nan 8.300 nan 0.000 0.510 143 K N 0.594 121.126 120.400 0.220 0.000 2.127 143 K HA -0.135 4.185 4.320 0.000 0.000 0.208 143 K C 2.039 178.763 176.600 0.206 0.000 1.047 143 K CA 1.640 58.052 56.287 0.207 0.000 0.927 143 K CB -0.277 32.325 32.500 0.170 0.000 0.716 143 K HN 0.458 nan 8.250 nan 0.000 0.450 144 G N -0.197 108.706 108.800 0.171 0.000 3.233 144 G HA2 0.170 4.130 3.960 0.000 0.000 0.234 144 G HA3 0.170 4.130 3.960 0.000 0.000 0.234 144 G C 0.336 175.312 174.900 0.128 0.000 1.137 144 G CA -0.417 44.769 45.100 0.145 0.000 0.763 144 G HN 0.053 nan 8.290 nan 0.000 0.549 145 I N 1.226 121.878 120.570 0.136 0.000 2.938 145 I HA 0.127 4.297 4.170 0.000 0.000 0.285 145 I C 0.536 176.703 176.117 0.082 0.000 1.182 145 I CA 0.179 61.533 61.300 0.089 0.000 1.388 145 I CB 1.079 39.114 38.000 0.058 0.000 1.390 145 I HN -0.131 nan 8.210 nan 0.000 0.600 146 T N 5.338 119.917 114.554 0.043 0.000 2.875 146 T HA 0.287 4.637 4.350 0.000 0.000 0.284 146 T C 1.344 176.054 174.700 0.016 0.000 0.995 146 T CA -0.567 61.552 62.100 0.032 0.000 1.060 146 T CB 1.315 70.188 68.868 0.008 0.000 0.967 146 T HN 0.413 nan 8.240 nan 0.000 0.476 147 L N 1.535 122.769 121.223 0.017 0.000 2.081 147 L HA -0.181 4.159 4.340 0.000 0.000 0.212 147 L C 2.741 179.595 176.870 -0.026 0.000 1.080 147 L CA 1.585 56.426 54.840 0.001 0.000 0.754 147 L CB -0.314 41.721 42.059 -0.040 0.000 0.893 147 L HN 0.803 nan 8.230 nan 0.000 0.433 148 E N -0.173 120.006 120.200 -0.035 0.000 2.058 148 E HA -0.280 4.070 4.350 0.000 0.000 0.194 148 E C 2.186 178.760 176.600 -0.042 0.000 0.997 148 E CA 1.439 57.813 56.400 -0.043 0.000 0.801 148 E CB 0.043 29.719 29.700 -0.039 0.000 0.746 148 E HN 0.546 nan 8.360 nan 0.000 0.450 149 Q N 0.004 119.781 119.800 -0.037 0.000 2.167 149 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 149 Q C 2.320 178.269 176.000 -0.086 0.000 0.970 149 Q CA 0.887 56.661 55.803 -0.048 0.000 0.855 149 Q CB -0.083 28.636 28.738 -0.032 0.000 0.911 149 Q HN 0.263 nan 8.270 nan 0.000 0.438 150 L N 0.678 121.845 121.223 -0.094 0.000 2.042 150 L HA -0.142 4.198 4.340 0.000 0.000 0.210 150 L C 2.030 178.827 176.870 -0.122 0.000 1.076 150 L CA 1.996 56.741 54.840 -0.157 0.000 0.749 150 L CB -0.500 41.499 42.059 -0.099 0.000 0.893 150 L HN 0.125 nan 8.230 nan 0.000 0.432 151 A N -1.778 121.003 122.820 -0.065 0.000 2.235 151 A HA 0.344 4.664 4.320 0.000 0.000 0.208 151 A C 1.998 179.545 177.584 -0.061 0.000 1.172 151 A CA 1.180 53.187 52.037 -0.050 0.000 0.786 151 A CB -0.582 18.393 19.000 -0.041 0.000 0.804 151 A HN 0.565 nan 8.150 nan 0.000 0.479 152 A N -0.701 122.078 122.820 -0.068 0.000 1.971 152 A HA 0.234 4.554 4.320 0.000 0.000 0.200 152 A C 1.487 179.034 177.584 -0.060 0.000 1.658 152 A CA 0.852 52.855 52.037 -0.056 0.000 0.962 152 A CB -0.092 18.882 19.000 -0.043 0.000 1.053 152 A HN 0.249 nan 8.150 nan 0.000 0.533 153 D N 0.303 120.660 120.400 -0.072 0.000 2.219 153 D HA 0.076 4.716 4.640 0.000 0.000 0.205 153 D C 0.700 176.951 176.300 -0.083 0.000 0.970 153 D CA 1.269 55.230 54.000 -0.066 0.000 0.851 153 D CB -0.106 40.658 40.800 -0.059 0.000 0.943 153 D HN 0.574 nan 8.370 nan 0.000 0.488 154 L N -2.670 118.467 121.223 -0.143 0.000 2.333 154 L HA 0.767 5.107 4.340 0.000 0.000 0.263 154 L C -0.171 176.597 176.870 -0.170 0.000 1.014 154 L CA -0.970 53.775 54.840 -0.158 0.000 0.820 154 L CB 2.230 44.120 42.059 -0.282 0.000 1.352 154 L HN -0.242 nan 8.230 nan 0.000 0.421 155 T N -2.041 112.403 114.554 -0.184 0.000 2.887 155 T HA 0.731 5.081 4.350 0.000 0.000 0.292 155 T C -0.418 174.030 174.700 -0.420 0.000 1.087 155 T CA -0.713 61.200 62.100 -0.312 0.000 1.009 155 T CB 1.669 70.290 68.868 -0.412 0.000 1.203 155 T HN 0.560 nan 8.240 nan 0.000 0.518 156 I N 1.321 121.612 120.570 -0.465 0.000 2.412 156 I HA 0.476 4.646 4.170 0.000 0.000 0.296 156 I C -1.173 174.637 176.117 -0.513 0.000 0.987 156 I CA -0.986 60.108 61.300 -0.345 0.000 1.180 156 I CB 1.211 39.111 38.000 -0.166 0.000 1.340 156 I HN 0.612 nan 8.210 nan 0.000 0.455 157 Y N 5.850 126.135 120.300 -0.025 0.000 2.446 157 Y HA 0.652 5.202 4.550 0.000 0.000 0.345 157 Y C -0.511 175.472 175.900 0.138 0.000 0.984 157 Y CA -0.775 57.337 58.100 0.021 0.000 1.058 157 Y CB 1.982 40.397 38.460 -0.075 0.000 1.220 157 Y HN 0.340 nan 8.280 nan 0.000 0.455 158 L N 3.571 125.020 121.223 0.375 0.000 2.406 158 L HA 0.476 4.816 4.340 0.000 0.000 0.272 158 L C -1.729 175.373 176.870 0.387 0.000 0.980 158 L CA -0.838 54.218 54.840 0.359 0.000 0.831 158 L CB 1.622 43.802 42.059 0.201 0.000 1.253 158 L HN 0.744 nan 8.230 nan 0.000 0.406 159 Y N 3.729 124.189 120.300 0.266 0.000 2.468 159 Y HA 0.741 5.291 4.550 0.000 0.000 0.342 159 Y C -0.616 175.312 175.900 0.046 0.000 1.021 159 Y CA -0.492 57.670 58.100 0.103 0.000 1.079 159 Y CB 2.036 40.439 38.460 -0.095 0.000 1.226 159 Y HN 0.541 nan 8.280 nan 0.000 0.460 160 S N 1.371 116.672 115.700 -0.665 0.000 2.566 160 S HA 0.243 4.713 4.470 0.000 0.000 0.273 160 S C -0.057 174.114 174.600 -0.716 0.000 1.157 160 S CA -0.259 57.692 58.200 -0.415 0.000 0.938 160 S CB 0.996 64.091 63.200 -0.174 0.000 1.087 160 S HN 0.826 nan 8.310 nan 0.000 0.474 161 S N 1.736 117.222 115.700 -0.357 0.000 2.423 161 S HA 0.289 4.759 4.470 0.000 0.000 0.231 161 S C 0.939 175.448 174.600 -0.152 0.000 1.014 161 S CA 0.435 58.515 58.200 -0.200 0.000 0.965 161 S CB -0.403 62.814 63.200 0.028 0.000 0.785 161 S HN 1.389 nan 8.310 nan 0.000 0.495 162 A N 1.086 123.830 122.820 -0.126 0.000 2.311 162 A HA 0.850 5.170 4.320 0.000 0.000 0.334 162 A C 0.163 177.692 177.584 -0.091 0.000 1.139 162 A CA -0.462 51.527 52.037 -0.080 0.000 0.830 162 A CB 0.780 19.754 19.000 -0.043 0.000 1.234 162 A HN 0.659 nan 8.150 nan 0.000 0.483 163 A N 0.765 123.548 122.820 -0.062 0.000 2.425 163 A HA 0.590 4.910 4.320 0.000 0.000 0.249 163 A C -0.191 177.371 177.584 -0.036 0.000 1.084 163 A CA -0.001 52.005 52.037 -0.051 0.000 0.781 163 A CB -0.141 18.838 19.000 -0.034 0.000 1.019 163 A HN 0.782 nan 8.150 nan 0.000 0.490 164 L N 1.185 122.390 121.223 -0.029 0.000 2.333 164 L HA 0.510 4.850 4.340 0.000 0.000 0.269 164 L C 0.274 177.141 176.870 -0.005 0.000 1.010 164 L CA -0.673 54.158 54.840 -0.014 0.000 0.818 164 L CB 2.291 44.345 42.059 -0.009 0.000 1.306 164 L HN 0.708 nan 8.230 nan 0.000 0.430 165 T N -0.057 114.498 114.554 0.001 0.000 2.934 165 T HA 0.154 4.504 4.350 0.000 0.000 0.283 165 T C -0.222 174.482 174.700 0.006 0.000 1.005 165 T CA -0.556 61.546 62.100 0.003 0.000 1.041 165 T CB 1.522 70.392 68.868 0.005 0.000 1.042 165 T HN 0.479 nan 8.240 nan 0.000 0.505 166 E N 0.431 120.634 120.200 0.006 0.000 2.415 166 E HA 0.276 4.626 4.350 0.000 0.000 0.263 166 E C 1.121 177.726 176.600 0.008 0.000 0.995 166 E CA 0.806 57.210 56.400 0.006 0.000 0.915 166 E CB -0.010 29.693 29.700 0.004 0.000 0.951 166 E HN 0.964 nan 8.360 nan 0.000 0.449 167 G N 4.437 113.243 108.800 0.010 0.000 2.159 167 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 167 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 167 G C 0.556 175.468 174.900 0.020 0.000 0.977 167 G CA 0.366 45.473 45.100 0.011 0.000 0.652 167 G HN 0.681 nan 8.290 nan 0.000 0.531 168 D N -0.559 119.854 120.400 0.023 0.000 2.183 168 D HA 0.166 4.806 4.640 0.000 0.000 0.203 168 D C 1.151 177.477 176.300 0.044 0.000 0.969 168 D CA 1.263 55.281 54.000 0.029 0.000 0.842 168 D CB 0.305 41.118 40.800 0.022 0.000 0.957 168 D HN 0.366 nan 8.370 nan 0.000 0.484 169 V N 1.602 121.545 119.914 0.048 0.000 2.443 169 V HA 0.311 4.431 4.120 0.000 0.000 0.293 169 V C -0.121 176.011 176.094 0.064 0.000 1.021 169 V CA -0.678 61.665 62.300 0.071 0.000 0.848 169 V CB 2.259 34.128 31.823 0.077 0.000 0.998 169 V HN -0.097 nan 8.190 nan 0.000 0.424 170 I N 4.961 125.579 120.570 0.081 0.000 2.353 170 I HA 0.423 4.594 4.170 0.000 0.000 0.293 170 I C -0.339 175.816 176.117 0.063 0.000 0.992 170 I CA -0.720 60.594 61.300 0.023 0.000 1.268 170 I CB 1.962 39.947 38.000 -0.024 0.000 1.387 170 I HN 0.264 nan 8.210 nan 0.000 0.478 171 V N 6.123 126.023 119.914 -0.023 0.000 2.394 171 V HA 0.252 4.372 4.120 0.000 0.000 0.282 171 V C -0.559 175.440 176.094 -0.159 0.000 1.031 171 V CA -0.594 61.714 62.300 0.014 0.000 0.881 171 V CB 0.967 32.791 31.823 0.002 0.000 0.982 171 V HN 0.563 nan 8.190 nan 0.000 0.451 172 H N 4.452 123.385 119.070 -0.228 0.000 2.459 172 H HA 0.747 5.303 4.556 0.000 0.000 0.332 172 H C -0.503 174.614 175.328 -0.351 0.000 1.094 172 H CA -0.545 55.211 56.048 -0.487 0.000 1.224 172 H CB 1.633 30.663 29.762 -1.220 0.000 1.449 172 H HN 0.599 nan 8.280 nan 0.000 0.484 173 L N 1.894 122.891 121.223 -0.375 0.000 2.438 173 L HA 0.490 4.830 4.340 0.000 0.000 0.270 173 L C -1.158 175.380 176.870 -0.553 0.000 0.972 173 L CA -0.331 54.252 54.840 -0.428 0.000 0.831 173 L CB 1.714 43.417 42.059 -0.594 0.000 1.273 173 L HN 0.645 nan 8.230 nan 0.000 0.405 174 E N 4.675 124.713 120.200 -0.270 0.000 2.176 174 E HA 0.613 4.963 4.350 0.000 0.000 0.267 174 E C -1.337 175.201 176.600 -0.103 0.000 0.893 174 E CA -0.957 55.345 56.400 -0.164 0.000 0.761 174 E CB 2.730 32.425 29.700 -0.008 0.000 1.133 174 E HN 0.439 nan 8.360 nan 0.000 0.409 175 V N 2.645 122.539 119.914 -0.033 0.000 2.487 175 V HA 0.187 4.307 4.120 0.000 0.000 0.298 175 V C -0.027 176.192 176.094 0.209 0.000 1.028 175 V CA -0.863 61.490 62.300 0.089 0.000 0.860 175 V CB 1.689 33.597 31.823 0.141 0.000 0.991 175 V HN 0.660 nan 8.190 nan 0.000 0.427 176 E N 5.265 125.539 120.200 0.123 0.000 2.316 176 E HA 0.331 4.681 4.350 0.000 0.000 0.275 176 E C -0.775 176.005 176.600 0.300 0.000 1.029 176 E CA -0.159 56.302 56.400 0.102 0.000 0.871 176 E CB 0.626 30.250 29.700 -0.127 0.000 1.022 176 E HN 0.874 nan 8.360 nan 0.000 0.418 177 H N -0.259 118.989 119.070 0.297 0.000 2.974 177 H HA 0.232 4.788 4.556 0.000 0.000 0.366 177 H C -0.657 174.768 175.328 0.162 0.000 1.155 177 H CA -0.946 55.266 56.048 0.274 0.000 1.186 177 H CB 0.201 30.059 29.762 0.160 0.000 1.799 177 H HN 0.112 nan 8.280 nan 0.000 0.541 178 V N 2.656 122.514 119.914 -0.094 0.000 2.644 178 V HA -0.083 4.038 4.120 0.000 0.000 0.305 178 V C 1.391 177.372 176.094 -0.189 0.000 1.053 178 V CA 0.358 62.403 62.300 -0.425 0.000 1.186 178 V CB -0.407 31.197 31.823 -0.366 0.000 0.895 178 V HN 0.704 nan 8.190 nan 0.000 0.490 179 R N 6.828 127.200 120.500 -0.212 0.000 2.502 179 R HA 0.081 4.421 4.340 0.000 0.000 0.292 179 R C -2.064 174.230 176.300 -0.010 0.000 0.998 179 R CA -1.014 55.028 56.100 -0.096 0.000 1.056 179 R CB 0.376 30.636 30.300 -0.067 0.000 0.939 179 R HN 0.571 nan 8.270 nan 0.000 0.411 180 P HA -0.013 nan 4.420 nan 0.000 0.271 180 P C 0.319 177.654 177.300 0.058 0.000 1.220 180 P CA -0.082 63.049 63.100 0.053 0.000 0.768 180 P CB 1.339 33.093 31.700 0.090 0.000 0.848 181 T N -0.177 114.402 114.554 0.041 0.000 2.777 181 T HA -0.151 4.199 4.350 0.000 0.000 0.266 181 T C 1.565 176.411 174.700 0.244 0.000 1.040 181 T CA 0.910 63.072 62.100 0.104 0.000 1.141 181 T CB -0.920 68.003 68.868 0.090 0.000 0.868 181 T HN 0.076 nan 8.240 nan 0.000 0.444 182 F N 3.710 123.654 119.950 -0.010 0.000 2.192 182 F HA -0.068 4.459 4.527 0.000 0.000 0.301 182 F C 2.181 177.963 175.800 -0.029 0.000 1.079 182 F CA 0.715 58.707 58.000 -0.014 0.000 1.303 182 F CB -0.966 38.029 39.000 -0.008 0.000 1.024 182 F HN 0.430 nan 8.300 nan 0.000 0.494 183 D N -0.916 119.575 120.400 0.151 0.000 2.351 183 D HA -0.179 4.461 4.640 0.000 0.000 0.216 183 D C 0.927 177.201 176.300 -0.043 0.000 0.968 183 D CA 1.015 55.037 54.000 0.037 0.000 0.899 183 D CB -0.614 40.211 40.800 0.041 0.000 0.907 183 D HN 0.246 nan 8.370 nan 0.000 0.514 184 D N -0.363 120.021 120.400 -0.026 0.000 2.349 184 D HA 0.092 4.732 4.640 0.000 0.000 0.214 184 D C 0.006 176.227 176.300 -0.132 0.000 1.063 184 D CA 0.152 54.106 54.000 -0.076 0.000 0.847 184 D CB 0.644 41.428 40.800 -0.026 0.000 0.933 184 D HN 0.078 nan 8.370 nan 0.000 0.513 185 S N -0.166 115.445 115.700 -0.148 0.000 2.638 185 S HA 0.518 4.988 4.470 0.000 0.000 0.302 185 S C -0.444 174.044 174.600 -0.188 0.000 1.096 185 S CA -0.684 57.419 58.200 -0.160 0.000 0.953 185 S CB 1.685 64.788 63.200 -0.161 0.000 1.107 185 S HN -0.110 nan 8.310 nan 0.000 0.503 186 F N 1.439 121.334 119.950 -0.091 0.000 2.399 186 F HA 0.406 4.933 4.527 0.000 0.000 0.328 186 F C 1.143 176.872 175.800 -0.119 0.000 1.084 186 F CA -0.691 57.260 58.000 -0.081 0.000 1.053 186 F CB 0.941 39.910 39.000 -0.052 0.000 1.209 186 F HN 0.375 nan 8.300 nan 0.000 0.502 187 T N 5.086 119.719 114.554 0.133 0.000 2.888 187 T HA 0.189 4.539 4.350 0.000 0.000 0.301 187 T C -2.015 172.688 174.700 0.005 0.000 1.001 187 T CA -0.871 61.228 62.100 -0.002 0.000 1.147 187 T CB 0.162 69.025 68.868 -0.008 0.000 0.931 187 T HN 0.257 nan 8.240 nan 0.000 0.541 188 P HA 0.087 nan 4.420 nan 0.000 0.271 188 P C 0.487 177.790 177.300 0.004 0.000 1.238 188 P CA -0.254 62.846 63.100 -0.001 0.000 0.794 188 P CB 0.471 32.169 31.700 -0.003 0.000 0.959 189 V N -3.385 116.545 119.914 0.027 0.000 3.605 189 V HA 0.129 4.250 4.120 0.000 0.000 0.284 189 V C 0.750 176.909 176.094 0.108 0.000 1.386 189 V CA 0.158 62.480 62.300 0.037 0.000 1.053 189 V CB -1.225 30.605 31.823 0.011 0.000 0.857 189 V HN 0.402 nan 8.190 nan 0.000 0.436 190 Y N 0.000 120.285 120.300 -0.026 0.000 2.660 190 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 190 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 190 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758