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 3kkd_1_A DATA FIRST_RESID 35 DATA SEQUENCE QRRQAILDAA XRLIVRDGVR AVRHRAVAAE AQVPLSATXX XXXDIDDLIT DATA SEQUENCE DTFALFVERN AEALSAFWSS VEGDLQEXAA VLADDPGARG SLVERIVELA DATA SEQUENCE VQYVQVQLTE RREHLLAEQA FRQEALLNPR LRELADAHQR ILSLGAVHFF DATA SEQUENCE QVLGSGQPEQ DAKVLTSIIL QXEYQGLVDG VEQLAVDEXR AILRRYLNLV DATA SEQUENCE XGL 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 35 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 35 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 36 R N 1.051 121.548 120.500 -0.005 0.000 2.122 36 R HA -0.140 4.214 4.340 0.024 0.000 0.236 36 R C 2.330 178.625 176.300 -0.009 0.000 1.129 36 R CA 4.036 60.133 56.100 -0.005 0.000 0.925 36 R CB -2.263 28.036 30.300 -0.002 0.000 0.850 36 R HN 0.660 nan 8.270 nan 0.000 0.431 37 R N -0.657 119.838 120.500 -0.009 0.000 2.113 37 R HA -0.209 4.146 4.340 0.024 0.000 0.244 37 R C 2.853 179.140 176.300 -0.021 0.000 1.142 37 R CA 3.369 59.461 56.100 -0.014 0.000 0.953 37 R CB -1.937 28.356 30.300 -0.011 0.000 0.860 37 R HN 0.984 nan 8.270 nan 0.000 0.438 38 Q N -0.516 119.273 119.800 -0.017 0.000 2.123 38 Q HA 0.369 4.723 4.340 0.024 0.000 0.199 38 Q C 2.796 178.783 176.000 -0.021 0.000 0.966 38 Q CA 2.237 58.028 55.803 -0.020 0.000 0.845 38 Q CB -0.870 27.861 28.738 -0.013 0.000 0.907 38 Q HN 1.045 nan 8.270 nan 0.000 0.439 39 A N 1.066 123.875 122.820 -0.018 0.000 1.859 39 A HA -0.140 4.195 4.320 0.024 0.000 0.217 39 A C 2.355 179.922 177.584 -0.028 0.000 1.198 39 A CA 1.728 53.754 52.037 -0.019 0.000 0.629 39 A CB -0.655 18.337 19.000 -0.014 0.000 0.830 39 A HN 0.675 nan 8.150 nan 0.000 0.446 40 I N -0.403 120.148 120.570 -0.031 0.000 2.068 40 I HA -0.349 3.836 4.170 0.024 0.000 0.238 40 I C 2.537 178.616 176.117 -0.063 0.000 1.046 40 I CA 1.818 63.092 61.300 -0.043 0.000 1.306 40 I CB -0.694 37.283 38.000 -0.038 0.000 1.023 40 I HN 0.324 nan 8.210 nan 0.000 0.399 41 L N 0.304 121.488 121.223 -0.065 0.000 2.013 41 L HA -0.290 4.065 4.340 0.024 0.000 0.212 41 L C 2.320 179.142 176.870 -0.081 0.000 1.073 41 L CA 1.520 56.308 54.840 -0.086 0.000 0.753 41 L CB -0.771 41.245 42.059 -0.072 0.000 0.890 41 L HN 0.314 nan 8.230 nan 0.000 0.432 42 D N -0.155 120.214 120.400 -0.052 0.000 2.117 42 D HA -0.149 4.506 4.640 0.024 0.000 0.197 42 D C 2.225 178.498 176.300 -0.045 0.000 0.987 42 D CA 1.500 55.477 54.000 -0.037 0.000 0.829 42 D CB -0.081 40.709 40.800 -0.017 0.000 0.961 42 D HN 0.336 nan 8.370 nan 0.000 0.460 43 A N 1.456 124.248 122.820 -0.047 0.000 1.883 43 A HA 0.050 4.385 4.320 0.024 0.000 0.217 43 A C 1.616 179.161 177.584 -0.065 0.000 1.186 43 A CA 1.510 53.519 52.037 -0.048 0.000 0.624 43 A CB -0.873 18.102 19.000 -0.042 0.000 0.822 43 A HN 0.283 nan 8.150 nan 0.000 0.444 47 L N 0.642 121.850 121.223 -0.026 0.000 2.083 47 L HA 0.007 4.361 4.340 0.024 0.000 0.209 47 L C 2.180 179.052 176.870 0.003 0.000 1.083 47 L CA 1.549 56.379 54.840 -0.016 0.000 0.752 47 L CB -0.224 41.817 42.059 -0.029 0.000 0.899 47 L HN 0.109 nan 8.230 nan 0.000 0.433 48 I N -1.510 119.064 120.570 0.008 0.000 2.193 48 I HA -0.254 3.931 4.170 0.024 0.000 0.240 48 I C 2.391 178.552 176.117 0.073 0.000 1.084 48 I CA 0.903 62.240 61.300 0.061 0.000 1.365 48 I CB -0.185 37.868 38.000 0.088 0.000 1.064 48 I HN -0.045 nan 8.210 nan 0.000 0.410 49 V N 1.079 121.026 119.914 0.055 0.000 2.278 49 V HA -0.352 3.783 4.120 0.024 0.000 0.251 49 V C 2.593 178.701 176.094 0.024 0.000 1.062 49 V CA 2.252 64.576 62.300 0.039 0.000 1.038 49 V CB -0.840 30.989 31.823 0.010 0.000 0.646 49 V HN 0.441 nan 8.190 nan 0.000 0.447 50 R N 0.440 120.948 120.500 0.013 0.000 2.052 50 R HA -0.073 4.281 4.340 0.024 0.000 0.224 50 R C 1.680 177.988 176.300 0.012 0.000 1.165 50 R CA 1.834 57.938 56.100 0.005 0.000 0.939 50 R CB -0.519 29.779 30.300 -0.003 0.000 0.834 50 R HN 0.559 nan 8.270 nan 0.000 0.435 51 D N -0.226 120.183 120.400 0.014 0.000 2.463 51 D HA 0.343 4.997 4.640 0.024 0.000 0.224 51 D C 0.560 176.877 176.300 0.028 0.000 1.174 51 D CA 0.465 54.475 54.000 0.017 0.000 0.829 51 D CB 0.135 40.942 40.800 0.010 0.000 0.993 51 D HN 0.708 nan 8.370 nan 0.000 0.497 52 G N -0.834 107.991 108.800 0.042 0.000 2.796 52 G HA2 -0.110 3.865 3.960 0.024 0.000 0.226 52 G HA3 -0.110 3.865 3.960 0.024 0.000 0.226 52 G C 1.293 176.240 174.900 0.077 0.000 1.381 52 G CA 0.246 45.383 45.100 0.062 0.000 0.867 52 G HN 1.127 nan 8.290 nan 0.000 0.552 53 V N 0.931 120.910 119.914 0.108 0.000 2.343 53 V HA 0.012 4.147 4.120 0.024 0.000 0.247 53 V C 3.429 179.570 176.094 0.078 0.000 1.051 53 V CA 4.052 66.433 62.300 0.135 0.000 1.036 53 V CB -1.008 30.917 31.823 0.170 0.000 0.654 53 V HN 1.966 nan 8.190 nan 0.000 0.451 54 R N -0.131 120.403 120.500 0.058 0.000 2.241 54 R HA 0.221 4.575 4.340 0.024 0.000 0.224 54 R C 2.028 178.345 176.300 0.028 0.000 1.101 54 R CA 1.706 57.830 56.100 0.040 0.000 0.995 54 R CB -1.562 28.758 30.300 0.033 0.000 0.870 54 R HN 0.922 nan 8.270 nan 0.000 0.463 55 A N 0.070 122.904 122.820 0.023 0.000 2.251 55 A HA 0.394 4.728 4.320 0.024 0.000 0.209 55 A C 0.701 178.283 177.584 -0.004 0.000 1.187 55 A CA 0.140 52.184 52.037 0.011 0.000 0.823 55 A CB 0.074 19.080 19.000 0.010 0.000 0.846 55 A HN 0.247 nan 8.150 nan 0.000 0.486 56 V N 2.198 122.106 119.914 -0.010 0.000 2.364 56 V HA 0.184 4.318 4.120 0.024 0.000 0.252 56 V C 0.455 176.520 176.094 -0.049 0.000 1.075 56 V CA 0.396 62.669 62.300 -0.046 0.000 1.033 56 V CB -0.853 30.929 31.823 -0.068 0.000 1.116 56 V HN 0.489 nan 8.190 nan 0.000 0.488 57 R N 2.176 122.648 120.500 -0.047 0.000 2.867 57 R HA 0.487 4.842 4.340 0.024 0.000 0.268 57 R C 0.804 177.072 176.300 -0.054 0.000 1.014 57 R CA -0.970 55.118 56.100 -0.020 0.000 0.946 57 R CB 1.555 31.877 30.300 0.036 0.000 1.208 57 R HN 0.580 nan 8.270 nan 0.000 0.477 58 H N 0.809 119.875 119.070 -0.007 0.000 2.352 58 H HA -0.154 4.418 4.556 0.027 0.000 0.299 58 H C 1.928 177.251 175.328 -0.008 0.000 1.097 58 H CA 1.781 57.824 56.048 -0.009 0.000 1.311 58 H CB 0.342 30.101 29.762 -0.006 0.000 1.377 58 H HN 0.388 nan 8.280 nan 0.000 0.504 59 R N 0.886 121.454 120.500 0.113 0.000 2.064 59 R HA -0.071 4.284 4.340 0.024 0.000 0.228 59 R C 2.568 178.885 176.300 0.028 0.000 1.144 59 R CA 1.196 57.331 56.100 0.059 0.000 0.932 59 R CB -0.322 30.005 30.300 0.046 0.000 0.833 59 R HN 0.225 nan 8.270 nan 0.000 0.429 60 A N 0.393 123.223 122.820 0.017 0.000 1.997 60 A HA -0.149 4.185 4.320 0.024 0.000 0.221 60 A C 2.240 179.816 177.584 -0.012 0.000 1.172 60 A CA 1.857 53.895 52.037 0.001 0.000 0.645 60 A CB -0.508 18.491 19.000 -0.002 0.000 0.813 60 A HN 0.285 nan 8.150 nan 0.000 0.454 61 V N -0.768 119.132 119.914 -0.024 0.000 2.300 61 V HA -0.103 4.032 4.120 0.024 0.000 0.241 61 V C 3.038 179.118 176.094 -0.024 0.000 1.034 61 V CA 1.632 63.906 62.300 -0.043 0.000 1.021 61 V CB -1.192 30.576 31.823 -0.092 0.000 0.662 61 V HN 0.597 nan 8.190 nan 0.000 0.458 62 A N 0.194 123.013 122.820 -0.002 0.000 1.948 62 A HA -0.229 4.106 4.320 0.024 0.000 0.220 62 A C 2.410 179.996 177.584 0.003 0.000 1.177 62 A CA 2.422 54.464 52.037 0.010 0.000 0.636 62 A CB -0.917 18.103 19.000 0.033 0.000 0.815 62 A HN 0.611 nan 8.150 nan 0.000 0.449 63 A N -0.427 122.395 122.820 0.003 0.000 1.859 63 A HA -0.246 4.089 4.320 0.024 0.000 0.218 63 A C 1.977 179.557 177.584 -0.006 0.000 1.209 63 A CA 2.032 54.069 52.037 -0.000 0.000 0.639 63 A CB -0.583 18.417 19.000 0.000 0.000 0.835 63 A HN 0.454 nan 8.150 nan 0.000 0.450 64 E N -0.481 119.711 120.200 -0.012 0.000 2.106 64 E HA -0.063 4.302 4.350 0.024 0.000 0.192 64 E C 2.141 178.730 176.600 -0.018 0.000 0.984 64 E CA 1.279 57.669 56.400 -0.017 0.000 0.806 64 E CB -0.545 29.141 29.700 -0.024 0.000 0.750 64 E HN 0.584 nan 8.360 nan 0.000 0.458 65 A N 0.150 122.959 122.820 -0.019 0.000 2.169 65 A HA -0.040 4.294 4.320 0.024 0.000 0.212 65 A C 0.463 178.041 177.584 -0.010 0.000 1.153 65 A CA 0.382 52.408 52.037 -0.017 0.000 0.756 65 A CB -0.057 18.931 19.000 -0.020 0.000 0.813 65 A HN 0.256 nan 8.150 nan 0.000 0.471 66 Q N -1.386 118.410 119.800 -0.007 0.000 2.479 66 Q HA -0.132 4.222 4.340 0.024 0.000 0.282 66 Q C -0.206 175.793 176.000 -0.001 0.000 1.279 66 Q CA 0.607 56.408 55.803 -0.004 0.000 0.815 66 Q CB -2.802 25.933 28.738 -0.005 0.000 1.204 66 Q HN 1.199 nan 8.270 nan 0.000 0.444 67 V N -4.269 115.646 119.914 0.001 0.000 3.158 67 V HA 0.890 5.025 4.120 0.024 0.000 0.311 67 V C -2.581 173.519 176.094 0.010 0.000 1.181 67 V CA -2.316 59.987 62.300 0.005 0.000 1.054 67 V CB 2.006 33.832 31.823 0.005 0.000 1.085 67 V HN -0.045 nan 8.190 nan 0.000 0.446 68 P HA 0.338 nan 4.420 nan 0.000 0.274 68 P C 0.784 178.099 177.300 0.025 0.000 1.231 68 P CA -0.385 62.723 63.100 0.014 0.000 0.790 68 P CB 0.903 32.609 31.700 0.009 0.000 0.951 69 L N 2.722 123.963 121.223 0.029 0.000 2.011 69 L HA -0.372 3.982 4.340 0.024 0.000 0.225 69 L C 2.322 179.219 176.870 0.047 0.000 1.084 69 L CA 3.085 57.953 54.840 0.047 0.000 0.791 69 L CB -1.378 40.694 42.059 0.022 0.000 0.898 69 L HN 0.554 nan 8.230 nan 0.000 0.440 70 S N -0.393 115.316 115.700 0.016 0.000 2.359 70 S HA -0.304 4.181 4.470 0.024 0.000 0.223 70 S C 2.168 176.784 174.600 0.025 0.000 1.039 70 S CA 1.584 59.788 58.200 0.007 0.000 1.042 70 S CB -1.487 61.712 63.200 -0.001 0.000 0.915 70 S HN 0.663 nan 8.310 nan 0.000 0.439 71 A N 2.220 125.054 122.820 0.024 0.000 1.954 71 A HA -0.101 4.233 4.320 0.024 0.000 0.222 71 A C 1.886 179.495 177.584 0.040 0.000 1.199 71 A CA 2.253 54.305 52.037 0.025 0.000 0.657 71 A CB -2.074 16.937 19.000 0.018 0.000 0.823 71 A HN 0.969 nan 8.150 nan 0.000 0.463 79 I N 1.089 121.806 120.570 0.245 0.000 2.248 79 I HA -0.230 3.955 4.170 0.024 0.000 0.248 79 I C 1.446 177.575 176.117 0.020 0.000 1.107 79 I CA 1.886 63.251 61.300 0.108 0.000 1.373 79 I CB 0.086 38.151 38.000 0.107 0.000 1.055 79 I HN 0.065 nan 8.210 nan 0.000 0.418 80 D N 0.255 120.687 120.400 0.054 0.000 2.264 80 D HA -0.153 4.502 4.640 0.024 0.000 0.208 80 D C 1.555 177.881 176.300 0.043 0.000 0.966 80 D CA 1.039 55.069 54.000 0.050 0.000 0.864 80 D CB -0.103 40.732 40.800 0.059 0.000 0.933 80 D HN 0.478 nan 8.370 nan 0.000 0.499 81 D N 0.641 121.064 120.400 0.038 0.000 2.149 81 D HA -0.108 4.547 4.640 0.024 0.000 0.201 81 D C 2.248 178.546 176.300 -0.003 0.000 0.972 81 D CA 0.232 54.249 54.000 0.028 0.000 0.835 81 D CB -0.075 40.745 40.800 0.035 0.000 0.966 81 D HN 0.188 nan 8.370 nan 0.000 0.476 82 L N 1.208 122.411 121.223 -0.034 0.000 1.994 82 L HA -0.118 4.237 4.340 0.024 0.000 0.208 82 L C 2.148 178.943 176.870 -0.125 0.000 1.071 82 L CA 1.423 56.206 54.840 -0.095 0.000 0.745 82 L CB -0.776 41.180 42.059 -0.173 0.000 0.892 82 L HN -0.047 nan 8.230 nan 0.000 0.431 83 I N -0.568 119.941 120.570 -0.101 0.000 2.118 83 I HA -0.371 3.814 4.170 0.024 0.000 0.241 83 I C 2.337 178.420 176.117 -0.055 0.000 1.070 83 I CA 2.016 63.247 61.300 -0.116 0.000 1.327 83 I CB -0.843 37.182 38.000 0.042 0.000 1.034 83 I HN 0.333 nan 8.210 nan 0.000 0.405 84 T N 0.180 114.770 114.554 0.060 0.000 2.665 84 T HA -0.215 4.149 4.350 0.024 0.000 0.268 84 T C 1.508 176.235 174.700 0.045 0.000 1.035 84 T CA 1.847 64.017 62.100 0.116 0.000 1.151 84 T CB -0.346 68.578 68.868 0.093 0.000 0.862 84 T HN 0.315 nan 8.240 nan 0.000 0.438 85 D N 0.562 120.950 120.400 -0.021 0.000 2.117 85 D HA -0.059 4.596 4.640 0.024 0.000 0.197 85 D C 2.394 178.635 176.300 -0.099 0.000 0.987 85 D CA 1.189 55.161 54.000 -0.047 0.000 0.829 85 D CB -0.730 40.039 40.800 -0.051 0.000 0.961 85 D HN 0.313 nan 8.370 nan 0.000 0.460 86 T N 0.570 115.009 114.554 -0.192 0.000 2.635 86 T HA -0.173 4.191 4.350 0.024 0.000 0.267 86 T C 1.693 176.218 174.700 -0.292 0.000 1.040 86 T CA 1.021 62.931 62.100 -0.316 0.000 1.156 86 T CB -0.464 68.075 68.868 -0.547 0.000 0.863 86 T HN 0.074 nan 8.240 nan 0.000 0.430 87 F N 1.496 121.397 119.950 -0.083 0.000 2.293 87 F HA 0.208 4.744 4.527 0.014 0.000 0.300 87 F C 2.523 178.112 175.800 -0.352 0.000 1.086 87 F CA -0.112 57.752 58.000 -0.227 0.000 1.375 87 F CB -1.173 37.798 39.000 -0.048 0.000 1.045 87 F HN 0.141 nan 8.300 nan 0.000 0.516 88 A N -0.026 122.767 122.820 -0.044 0.000 1.902 88 A HA -0.158 4.177 4.320 0.024 0.000 0.217 88 A C 2.178 179.701 177.584 -0.100 0.000 1.181 88 A CA 1.416 53.406 52.037 -0.078 0.000 0.623 88 A CB -1.029 17.956 19.000 -0.026 0.000 0.818 88 A HN 0.301 nan 8.150 nan 0.000 0.443 89 L N -0.596 120.574 121.223 -0.089 0.000 2.046 89 L HA -0.064 4.291 4.340 0.024 0.000 0.208 89 L C 2.703 179.520 176.870 -0.088 0.000 1.077 89 L CA 2.624 57.418 54.840 -0.077 0.000 0.747 89 L CB -1.133 40.884 42.059 -0.070 0.000 0.896 89 L HN 0.466 nan 8.230 nan 0.000 0.432 90 F N -1.565 118.324 119.950 -0.103 0.000 2.051 90 F HA -0.150 4.391 4.527 0.024 0.000 0.296 90 F C 2.481 178.173 175.800 -0.181 0.000 1.122 90 F CA 2.338 60.281 58.000 -0.095 0.000 1.201 90 F CB -1.513 37.471 39.000 -0.027 0.000 0.978 90 F HN -0.003 nan 8.300 nan 0.000 0.472 91 V N -0.035 119.673 119.914 -0.344 0.000 2.278 91 V HA -0.371 3.764 4.120 0.024 0.000 0.251 91 V C 2.353 178.393 176.094 -0.090 0.000 1.062 91 V CA 2.610 64.723 62.300 -0.313 0.000 1.038 91 V CB -1.017 30.597 31.823 -0.348 0.000 0.646 91 V HN 0.775 nan 8.190 nan 0.000 0.447 92 E N -0.150 120.003 120.200 -0.078 0.000 2.072 92 E HA -0.231 4.133 4.350 0.024 0.000 0.191 92 E C 2.450 179.034 176.600 -0.026 0.000 0.985 92 E CA 1.222 57.604 56.400 -0.030 0.000 0.801 92 E CB -0.014 29.667 29.700 -0.032 0.000 0.750 92 E HN 0.567 nan 8.360 nan 0.000 0.452 93 R N 0.161 120.624 120.500 -0.061 0.000 2.092 93 R HA -0.058 4.297 4.340 0.024 0.000 0.231 93 R C 2.140 178.399 176.300 -0.069 0.000 1.119 93 R CA 1.438 57.480 56.100 -0.097 0.000 0.970 93 R CB -0.162 30.025 30.300 -0.189 0.000 0.864 93 R HN 0.139 nan 8.270 nan 0.000 0.440 94 N N 0.666 119.352 118.700 -0.024 0.000 2.216 94 N HA -0.075 4.680 4.740 0.024 0.000 0.183 94 N C 1.578 177.157 175.510 0.116 0.000 1.017 94 N CA 1.392 54.478 53.050 0.059 0.000 0.861 94 N CB -0.319 38.245 38.487 0.128 0.000 0.986 94 N HN 0.202 nan 8.380 nan 0.000 0.428 95 A N 1.096 123.985 122.820 0.114 0.000 1.877 95 A HA -0.153 4.182 4.320 0.024 0.000 0.216 95 A C 2.083 179.731 177.584 0.106 0.000 1.186 95 A CA 1.540 53.653 52.037 0.126 0.000 0.620 95 A CB -0.560 18.505 19.000 0.108 0.000 0.822 95 A HN 0.326 nan 8.150 nan 0.000 0.443 96 E N -0.474 119.764 120.200 0.063 0.000 2.106 96 E HA -0.035 4.330 4.350 0.024 0.000 0.192 96 E C 2.257 178.900 176.600 0.072 0.000 0.984 96 E CA 0.885 57.318 56.400 0.056 0.000 0.806 96 E CB -0.244 29.468 29.700 0.021 0.000 0.750 96 E HN 0.617 nan 8.360 nan 0.000 0.458 97 A N 0.778 123.635 122.820 0.061 0.000 1.930 97 A HA -0.132 4.203 4.320 0.024 0.000 0.217 97 A C 2.074 179.764 177.584 0.177 0.000 1.175 97 A CA 0.790 52.879 52.037 0.087 0.000 0.627 97 A CB -0.342 18.683 19.000 0.041 0.000 0.815 97 A HN 0.192 nan 8.150 nan 0.000 0.443 98 L N -0.302 121.040 121.223 0.198 0.000 2.093 98 L HA -0.046 4.309 4.340 0.024 0.000 0.208 98 L C 2.574 179.628 176.870 0.307 0.000 1.085 98 L CA 2.186 57.173 54.840 0.246 0.000 0.755 98 L CB -0.794 41.417 42.059 0.253 0.000 0.904 98 L HN 0.298 nan 8.230 nan 0.000 0.435 99 S N -0.479 115.373 115.700 0.253 0.000 2.359 99 S HA -0.209 4.275 4.470 0.024 0.000 0.224 99 S C 2.103 176.810 174.600 0.179 0.000 1.035 99 S CA 1.255 59.590 58.200 0.225 0.000 1.018 99 S CB -0.517 62.763 63.200 0.133 0.000 0.876 99 S HN 0.647 nan 8.310 nan 0.000 0.448 100 A N 0.810 123.713 122.820 0.139 0.000 1.908 100 A HA -0.132 4.202 4.320 0.024 0.000 0.218 100 A C 1.912 179.559 177.584 0.105 0.000 1.181 100 A CA 1.751 53.850 52.037 0.104 0.000 0.627 100 A CB -0.915 18.138 19.000 0.087 0.000 0.818 100 A HN 0.550 nan 8.150 nan 0.000 0.445 101 F N -0.899 119.052 119.950 0.002 0.000 2.069 101 F HA -0.186 4.357 4.527 0.027 0.000 0.298 101 F C 2.015 177.735 175.800 -0.134 0.000 1.113 101 F CA 1.717 59.657 58.000 -0.100 0.000 1.214 101 F CB -0.665 38.200 39.000 -0.226 0.000 0.978 101 F HN 0.392 nan 8.300 nan 0.000 0.474 102 W N 0.059 121.243 121.300 -0.194 0.000 2.358 102 W HA -0.167 4.507 4.660 0.023 0.000 0.303 102 W C 3.117 179.484 176.519 -0.252 0.000 1.208 102 W CA 1.414 58.590 57.345 -0.282 0.000 1.274 102 W CB -0.922 28.537 29.460 -0.002 0.000 1.138 102 W HN 0.111 nan 8.180 nan 0.000 0.515 103 S N 0.371 116.108 115.700 0.062 0.000 2.370 103 S HA -0.252 4.232 4.470 0.024 0.000 0.226 103 S C 2.135 176.701 174.600 -0.056 0.000 1.033 103 S CA 2.189 60.391 58.200 0.004 0.000 1.011 103 S CB -0.888 62.322 63.200 0.018 0.000 0.852 103 S HN 0.271 nan 8.310 nan 0.000 0.457 104 S N 0.817 116.448 115.700 -0.116 0.000 2.442 104 S HA -0.061 4.423 4.470 0.024 0.000 0.236 104 S C 1.605 176.094 174.600 -0.186 0.000 1.007 104 S CA 1.124 59.245 58.200 -0.133 0.000 0.965 104 S CB -0.628 62.503 63.200 -0.114 0.000 0.773 104 S HN 0.873 nan 8.310 nan 0.000 0.504 105 V N -1.537 118.205 119.914 -0.287 0.000 3.578 105 V HA 0.348 4.483 4.120 0.024 0.000 0.290 105 V C 1.962 178.031 176.094 -0.041 0.000 1.376 105 V CA 0.459 62.633 62.300 -0.210 0.000 1.083 105 V CB -0.547 31.043 31.823 -0.388 0.000 0.911 105 V HN 0.480 nan 8.190 nan 0.000 0.433 106 E N 2.394 122.589 120.200 -0.008 0.000 2.114 106 E HA -0.214 4.150 4.350 0.024 0.000 0.199 106 E C 2.056 178.676 176.600 0.032 0.000 1.008 106 E CA 2.285 58.710 56.400 0.042 0.000 0.810 106 E CB -0.568 29.139 29.700 0.012 0.000 0.739 106 E HN 0.642 nan 8.360 nan 0.000 0.456 107 G N 0.563 109.368 108.800 0.008 0.000 2.402 107 G HA2 -0.243 3.732 3.960 0.024 0.000 0.216 107 G HA3 -0.243 3.732 3.960 0.024 0.000 0.216 107 G C 1.249 176.160 174.900 0.018 0.000 1.162 107 G CA 0.887 45.992 45.100 0.010 0.000 0.777 107 G HN 0.251 nan 8.290 nan 0.000 0.539 108 D N 0.185 120.594 120.400 0.015 0.000 2.117 108 D HA -0.083 4.572 4.640 0.024 0.000 0.197 108 D C 2.390 178.721 176.300 0.052 0.000 0.987 108 D CA 0.504 54.520 54.000 0.026 0.000 0.829 108 D CB -0.222 40.587 40.800 0.015 0.000 0.961 108 D HN 0.198 nan 8.370 nan 0.000 0.460 109 L N 1.063 122.331 121.223 0.076 0.000 2.056 109 L HA -0.142 4.212 4.340 0.024 0.000 0.207 109 L C 2.325 179.236 176.870 0.067 0.000 1.078 109 L CA 1.614 56.520 54.840 0.110 0.000 0.749 109 L CB -0.705 41.462 42.059 0.179 0.000 0.901 109 L HN -0.010 nan 8.230 nan 0.000 0.433 110 Q N -0.279 119.552 119.800 0.052 0.000 2.061 110 Q HA -0.211 4.143 4.340 0.024 0.000 0.204 110 Q C 1.192 177.205 176.000 0.022 0.000 0.984 110 Q CA 1.378 57.200 55.803 0.031 0.000 0.846 110 Q CB -0.089 28.663 28.738 0.023 0.000 0.902 110 Q HN 0.657 nan 8.270 nan 0.000 0.421 114 A N 0.287 123.107 122.820 0.001 0.000 1.873 114 A HA 0.166 4.500 4.320 0.024 0.000 0.215 114 A C 2.030 179.613 177.584 -0.000 0.000 1.186 114 A CA 2.091 54.128 52.037 0.000 0.000 0.616 114 A CB -0.963 18.038 19.000 0.003 0.000 0.823 114 A HN 0.857 nan 8.150 nan 0.000 0.442 115 V N 0.155 120.070 119.914 0.002 0.000 2.324 115 V HA -0.295 3.840 4.120 0.024 0.000 0.250 115 V C 2.559 178.651 176.094 -0.002 0.000 1.060 115 V CA 2.132 64.433 62.300 0.002 0.000 1.042 115 V CB -0.698 31.128 31.823 0.005 0.000 0.650 115 V HN 0.578 nan 8.190 nan 0.000 0.450 116 L N -0.513 120.706 121.223 -0.006 0.000 2.141 116 L HA -0.115 4.240 4.340 0.024 0.000 0.209 116 L C 2.611 179.475 176.870 -0.011 0.000 1.094 116 L CA 1.263 56.096 54.840 -0.011 0.000 0.763 116 L CB -0.600 41.447 42.059 -0.020 0.000 0.908 116 L HN 0.382 nan 8.230 nan 0.000 0.437 117 A N -0.642 122.172 122.820 -0.009 0.000 1.898 117 A HA -0.213 4.121 4.320 0.024 0.000 0.216 117 A C 2.016 179.597 177.584 -0.006 0.000 1.181 117 A CA 1.636 53.668 52.037 -0.009 0.000 0.620 117 A CB -0.406 18.590 19.000 -0.008 0.000 0.819 117 A HN 0.331 nan 8.150 nan 0.000 0.442 118 D N -0.696 119.701 120.400 -0.004 0.000 2.149 118 D HA -0.079 4.576 4.640 0.024 0.000 0.201 118 D C -0.331 175.967 176.300 -0.003 0.000 0.972 118 D CA 1.247 55.245 54.000 -0.003 0.000 0.835 118 D CB 0.098 40.897 40.800 -0.001 0.000 0.966 118 D HN 0.378 nan 8.370 nan 0.000 0.476 119 D N -1.338 119.060 120.400 -0.004 0.000 2.330 119 D HA 0.167 4.822 4.640 0.024 0.000 0.249 119 D C -2.115 174.182 176.300 -0.005 0.000 1.306 119 D CA -1.749 52.249 54.000 -0.003 0.000 0.956 119 D CB 1.700 42.500 40.800 -0.001 0.000 1.261 119 D HN -0.221 nan 8.370 nan 0.000 0.544 120 P HA -0.008 nan 4.420 nan 0.000 0.219 120 P C 1.413 178.709 177.300 -0.007 0.000 1.146 120 P CA 0.878 63.973 63.100 -0.009 0.000 0.808 120 P CB 0.312 32.006 31.700 -0.009 0.000 0.779 121 G N -0.253 108.545 108.800 -0.005 0.000 2.708 121 G HA2 -0.109 3.866 3.960 0.024 0.000 0.210 121 G HA3 -0.109 3.866 3.960 0.024 0.000 0.210 121 G C 1.324 176.224 174.900 -0.001 0.000 1.141 121 G CA 0.569 45.667 45.100 -0.003 0.000 0.788 121 G HN 0.343 nan 8.290 nan 0.000 0.531 122 A N 0.204 123.024 122.820 -0.001 0.000 2.238 122 A HA 0.281 4.616 4.320 0.024 0.000 0.208 122 A C 2.208 179.793 177.584 0.002 0.000 1.177 122 A CA 0.433 52.471 52.037 0.001 0.000 0.804 122 A CB -0.212 18.789 19.000 0.002 0.000 0.823 122 A HN 0.339 nan 8.150 nan 0.000 0.482 123 R N -0.221 120.278 120.500 -0.002 0.000 2.096 123 R HA -0.168 4.187 4.340 0.024 0.000 0.240 123 R C 2.358 178.661 176.300 0.004 0.000 1.139 123 R CA 1.764 57.862 56.100 -0.004 0.000 0.952 123 R CB -0.756 29.538 30.300 -0.009 0.000 0.854 123 R HN 0.503 nan 8.270 nan 0.000 0.436 124 G N -0.453 108.350 108.800 0.006 0.000 2.476 124 G HA2 -0.308 3.666 3.960 0.024 0.000 0.218 124 G HA3 -0.308 3.666 3.960 0.024 0.000 0.218 124 G C 1.523 176.433 174.900 0.016 0.000 1.164 124 G CA 1.112 46.218 45.100 0.011 0.000 0.768 124 G HN 0.283 nan 8.290 nan 0.000 0.560 125 S N 0.018 115.726 115.700 0.015 0.000 2.356 125 S HA -0.072 4.412 4.470 0.024 0.000 0.223 125 S C 2.373 176.988 174.600 0.024 0.000 1.032 125 S CA 1.060 59.270 58.200 0.018 0.000 1.005 125 S CB -0.261 62.947 63.200 0.014 0.000 0.867 125 S HN 0.197 nan 8.310 nan 0.000 0.449 126 L N 1.253 122.490 121.223 0.022 0.000 2.013 126 L HA -0.106 4.249 4.340 0.024 0.000 0.212 126 L C 2.300 179.199 176.870 0.048 0.000 1.073 126 L CA 1.360 56.219 54.840 0.032 0.000 0.753 126 L CB -1.021 41.051 42.059 0.021 0.000 0.890 126 L HN 0.167 nan 8.230 nan 0.000 0.432 127 V N -0.686 119.253 119.914 0.042 0.000 2.568 127 V HA -0.246 3.889 4.120 0.024 0.000 0.253 127 V C 2.511 178.641 176.094 0.059 0.000 1.072 127 V CA 1.375 63.709 62.300 0.057 0.000 1.084 127 V CB -0.595 31.255 31.823 0.045 0.000 0.676 127 V HN 0.459 nan 8.190 nan 0.000 0.469 128 E N 0.217 120.444 120.200 0.045 0.000 2.051 128 E HA -0.232 4.132 4.350 0.024 0.000 0.192 128 E C 2.347 178.975 176.600 0.046 0.000 0.991 128 E CA 1.225 57.650 56.400 0.041 0.000 0.799 128 E CB -0.270 29.449 29.700 0.032 0.000 0.748 128 E HN 0.425 nan 8.360 nan 0.000 0.449 129 R N 0.933 121.462 120.500 0.048 0.000 2.073 129 R HA -0.039 4.315 4.340 0.024 0.000 0.234 129 R C 2.419 178.757 176.300 0.065 0.000 1.134 129 R CA 1.023 57.154 56.100 0.051 0.000 0.952 129 R CB -0.635 29.695 30.300 0.050 0.000 0.850 129 R HN 0.143 nan 8.270 nan 0.000 0.433 130 I N -0.378 120.245 120.570 0.089 0.000 2.208 130 I HA -0.279 3.905 4.170 0.024 0.000 0.245 130 I C 2.056 178.218 176.117 0.075 0.000 1.097 130 I CA 1.118 62.485 61.300 0.111 0.000 1.363 130 I CB -0.265 37.858 38.000 0.205 0.000 1.051 130 I HN -0.003 nan 8.210 nan 0.000 0.413 131 V N 0.429 120.389 119.914 0.076 0.000 2.343 131 V HA -0.224 3.910 4.120 0.024 0.000 0.247 131 V C 2.527 178.649 176.094 0.047 0.000 1.051 131 V CA 1.686 64.025 62.300 0.065 0.000 1.036 131 V CB -0.592 31.271 31.823 0.066 0.000 0.654 131 V HN 0.383 nan 8.190 nan 0.000 0.451 132 E N 0.081 120.308 120.200 0.044 0.000 2.077 132 E HA -0.168 4.197 4.350 0.024 0.000 0.193 132 E C 2.214 178.839 176.600 0.042 0.000 0.989 132 E CA 1.163 57.585 56.400 0.038 0.000 0.800 132 E CB -0.368 29.353 29.700 0.035 0.000 0.746 132 E HN 0.506 nan 8.360 nan 0.000 0.452 133 L N 0.347 121.601 121.223 0.051 0.000 2.083 133 L HA -0.165 4.189 4.340 0.024 0.000 0.209 133 L C 2.479 179.396 176.870 0.079 0.000 1.083 133 L CA 1.149 56.036 54.840 0.078 0.000 0.752 133 L CB -0.424 41.679 42.059 0.074 0.000 0.899 133 L HN 0.066 nan 8.230 nan 0.000 0.433 134 A N -0.457 122.375 122.820 0.021 0.000 1.855 134 A HA -0.145 4.190 4.320 0.024 0.000 0.215 134 A C 2.283 179.867 177.584 -0.001 0.000 1.191 134 A CA 1.725 53.737 52.037 -0.040 0.000 0.613 134 A CB -0.862 18.113 19.000 -0.041 0.000 0.829 134 A HN 0.168 nan 8.150 nan 0.000 0.442 135 V N 0.062 119.984 119.914 0.014 0.000 2.407 135 V HA -0.314 3.820 4.120 0.024 0.000 0.248 135 V C 2.686 178.774 176.094 -0.012 0.000 1.055 135 V CA 2.270 64.574 62.300 0.006 0.000 1.049 135 V CB -0.865 30.966 31.823 0.013 0.000 0.662 135 V HN 0.723 nan 8.190 nan 0.000 0.455 136 Q N -0.999 118.805 119.800 0.005 0.000 2.096 136 Q HA -0.279 4.076 4.340 0.024 0.000 0.204 136 Q C 2.192 178.174 176.000 -0.030 0.000 0.982 136 Q CA 2.358 58.162 55.803 0.001 0.000 0.850 136 Q CB -0.308 28.454 28.738 0.040 0.000 0.901 136 Q HN 0.771 nan 8.270 nan 0.000 0.422 137 Y N 0.313 120.503 120.300 -0.184 0.000 2.030 137 Y HA -0.320 4.244 4.550 0.024 0.000 0.274 137 Y C 1.997 177.734 175.900 -0.271 0.000 1.153 137 Y CA 2.073 59.942 58.100 -0.386 0.000 1.115 137 Y CB -0.639 37.278 38.460 -0.906 0.000 0.969 137 Y HN -0.050 nan 8.280 nan 0.000 0.488 138 V N 0.880 120.638 119.914 -0.260 0.000 2.343 138 V HA -0.357 3.778 4.120 0.024 0.000 0.247 138 V C 2.336 178.285 176.094 -0.242 0.000 1.051 138 V CA 2.295 64.424 62.300 -0.285 0.000 1.036 138 V CB -0.895 30.873 31.823 -0.092 0.000 0.654 138 V HN 0.498 nan 8.190 nan 0.000 0.451 139 Q N -0.486 119.220 119.800 -0.157 0.000 2.061 139 Q HA -0.196 4.159 4.340 0.024 0.000 0.204 139 Q C 2.356 178.273 176.000 -0.139 0.000 0.984 139 Q CA 2.075 57.808 55.803 -0.117 0.000 0.846 139 Q CB -0.335 28.361 28.738 -0.070 0.000 0.902 139 Q HN 0.553 nan 8.270 nan 0.000 0.421 140 V N 0.874 120.685 119.914 -0.171 0.000 2.427 140 V HA -0.228 3.907 4.120 0.024 0.000 0.248 140 V C 2.241 178.223 176.094 -0.188 0.000 1.051 140 V CA 1.399 63.609 62.300 -0.149 0.000 1.048 140 V CB -0.465 31.285 31.823 -0.121 0.000 0.666 140 V HN 0.356 nan 8.190 nan 0.000 0.456 141 Q N -0.307 119.301 119.800 -0.320 0.000 2.124 141 Q HA -0.099 4.255 4.340 0.024 0.000 0.202 141 Q C 2.128 178.028 176.000 -0.167 0.000 0.977 141 Q CA 1.487 57.111 55.803 -0.300 0.000 0.850 141 Q CB -0.242 28.200 28.738 -0.493 0.000 0.901 141 Q HN 0.525 nan 8.270 nan 0.000 0.429 142 L N 0.276 121.407 121.223 -0.154 0.000 2.558 142 L HA -0.028 4.326 4.340 0.024 0.000 0.225 142 L C 1.949 178.770 176.870 -0.082 0.000 1.128 142 L CA 0.953 55.730 54.840 -0.105 0.000 0.868 142 L CB -0.011 41.989 42.059 -0.098 0.000 1.006 142 L HN 0.318 nan 8.230 nan 0.000 0.454 143 T N -5.469 109.036 114.554 -0.081 0.000 3.311 143 T HA 0.024 4.389 4.350 0.024 0.000 0.239 143 T C 1.551 176.219 174.700 -0.054 0.000 0.976 143 T CA -0.194 61.869 62.100 -0.062 0.000 1.283 143 T CB -0.102 68.733 68.868 -0.056 0.000 1.113 143 T HN -0.001 nan 8.240 nan 0.000 0.392 144 E N 1.158 121.328 120.200 -0.051 0.000 2.110 144 E HA -0.030 4.335 4.350 0.024 0.000 0.193 144 E C 1.633 178.223 176.600 -0.017 0.000 0.988 144 E CA 0.776 57.156 56.400 -0.032 0.000 0.804 144 E CB 0.116 29.800 29.700 -0.027 0.000 0.745 144 E HN 0.341 nan 8.360 nan 0.000 0.458 145 R N -0.056 120.434 120.500 -0.017 0.000 2.586 145 R HA 0.202 4.557 4.340 0.024 0.000 0.336 145 R C 1.494 177.793 176.300 -0.001 0.000 1.060 145 R CA -0.221 55.910 56.100 0.050 0.000 1.079 145 R CB 0.364 30.716 30.300 0.087 0.000 1.317 145 R HN 0.038 nan 8.270 nan 0.000 0.568 146 R N 1.602 122.072 120.500 -0.051 0.000 2.113 146 R HA -0.208 4.146 4.340 0.024 0.000 0.244 146 R C 1.273 177.535 176.300 -0.063 0.000 1.142 146 R CA 1.904 57.970 56.100 -0.057 0.000 0.953 146 R CB 0.158 30.419 30.300 -0.064 0.000 0.860 146 R HN 0.320 nan 8.270 nan 0.000 0.438 147 E N -1.473 118.649 120.200 -0.131 0.000 2.072 147 E HA -0.178 4.187 4.350 0.024 0.000 0.190 147 E C 1.892 178.424 176.600 -0.113 0.000 0.982 147 E CA 1.315 57.625 56.400 -0.150 0.000 0.803 147 E CB -0.115 29.453 29.700 -0.219 0.000 0.755 147 E HN 0.602 nan 8.360 nan 0.000 0.453 148 H N 0.207 119.277 119.070 -0.001 0.000 2.319 148 H HA -0.156 4.413 4.556 0.022 0.000 0.299 148 H C 2.065 177.407 175.328 0.024 0.000 1.092 148 H CA 1.035 57.088 56.048 0.009 0.000 1.302 148 H CB 0.035 29.796 29.762 -0.002 0.000 1.373 148 H HN 0.028 nan 8.280 nan 0.000 0.497 149 L N 0.180 121.478 121.223 0.125 0.000 2.046 149 L HA -0.159 4.195 4.340 0.024 0.000 0.208 149 L C 2.251 179.172 176.870 0.085 0.000 1.077 149 L CA 1.225 56.117 54.840 0.087 0.000 0.747 149 L CB -0.457 41.623 42.059 0.034 0.000 0.896 149 L HN 0.302 nan 8.230 nan 0.000 0.432 150 L N -1.255 120.000 121.223 0.055 0.000 2.083 150 L HA -0.238 4.116 4.340 0.024 0.000 0.209 150 L C 2.609 179.537 176.870 0.098 0.000 1.083 150 L CA 1.253 56.127 54.840 0.056 0.000 0.752 150 L CB -0.708 41.363 42.059 0.020 0.000 0.899 150 L HN 0.310 nan 8.230 nan 0.000 0.433 151 A N -0.463 122.425 122.820 0.114 0.000 1.969 151 A HA -0.242 4.093 4.320 0.024 0.000 0.218 151 A C 2.227 179.940 177.584 0.214 0.000 1.169 151 A CA 1.631 53.774 52.037 0.177 0.000 0.635 151 A CB -0.425 18.677 19.000 0.169 0.000 0.810 151 A HN 0.476 nan 8.150 nan 0.000 0.445 152 E N -0.562 119.741 120.200 0.172 0.000 2.110 152 E HA -0.230 4.135 4.350 0.024 0.000 0.193 152 E C 2.015 178.726 176.600 0.185 0.000 0.988 152 E CA 1.182 57.693 56.400 0.184 0.000 0.804 152 E CB -0.083 29.724 29.700 0.178 0.000 0.745 152 E HN 0.560 nan 8.360 nan 0.000 0.458 153 Q N -0.106 119.782 119.800 0.148 0.000 2.124 153 Q HA -0.127 4.228 4.340 0.024 0.000 0.202 153 Q C 2.110 178.156 176.000 0.076 0.000 0.977 153 Q CA 1.356 57.231 55.803 0.120 0.000 0.850 153 Q CB -0.320 28.502 28.738 0.140 0.000 0.901 153 Q HN 0.369 nan 8.270 nan 0.000 0.429 154 A N 0.413 123.295 122.820 0.102 0.000 1.898 154 A HA -0.158 4.176 4.320 0.024 0.000 0.216 154 A C 1.921 179.449 177.584 -0.093 0.000 1.181 154 A CA 1.113 53.197 52.037 0.078 0.000 0.620 154 A CB -0.754 18.366 19.000 0.200 0.000 0.819 154 A HN 0.347 nan 8.150 nan 0.000 0.442 155 F N 0.929 120.672 119.950 -0.344 0.000 2.102 155 F HA -0.166 4.376 4.527 0.025 0.000 0.298 155 F C 2.323 177.860 175.800 -0.439 0.000 1.105 155 F CA 1.875 59.398 58.000 -0.795 0.000 1.239 155 F CB -0.433 38.239 39.000 -0.547 0.000 0.991 155 F HN 0.122 nan 8.300 nan 0.000 0.474 156 R N -0.071 120.210 120.500 -0.364 0.000 2.083 156 R HA -0.237 4.118 4.340 0.024 0.000 0.237 156 R C 2.382 178.486 176.300 -0.326 0.000 1.137 156 R CA 1.887 57.762 56.100 -0.375 0.000 0.951 156 R CB -0.807 29.435 30.300 -0.097 0.000 0.851 156 R HN 0.451 nan 8.270 nan 0.000 0.434 157 Q N 0.304 119.979 119.800 -0.208 0.000 2.152 157 Q HA -0.213 4.142 4.340 0.024 0.000 0.206 157 Q C 1.733 177.615 176.000 -0.196 0.000 0.985 157 Q CA 1.462 57.173 55.803 -0.153 0.000 0.863 157 Q CB 0.169 28.860 28.738 -0.077 0.000 0.904 157 Q HN 0.173 nan 8.270 nan 0.000 0.422 158 E N -0.232 119.791 120.200 -0.294 0.000 2.107 158 E HA -0.075 4.289 4.350 0.024 0.000 0.191 158 E C 1.778 178.207 176.600 -0.285 0.000 0.982 158 E CA 0.979 57.222 56.400 -0.262 0.000 0.809 158 E CB -0.312 29.199 29.700 -0.316 0.000 0.756 158 E HN 0.437 nan 8.360 nan 0.000 0.459 159 A N 1.160 123.694 122.820 -0.478 0.000 1.948 159 A HA -0.188 4.147 4.320 0.024 0.000 0.220 159 A C 2.350 179.799 177.584 -0.226 0.000 1.177 159 A CA 1.274 53.059 52.037 -0.420 0.000 0.636 159 A CB -0.775 17.830 19.000 -0.658 0.000 0.815 159 A HN 0.251 nan 8.150 nan 0.000 0.449 160 L N -1.271 119.832 121.223 -0.200 0.000 2.013 160 L HA -0.239 4.116 4.340 0.024 0.000 0.212 160 L C 2.294 179.114 176.870 -0.085 0.000 1.073 160 L CA 1.556 56.322 54.840 -0.123 0.000 0.753 160 L CB -0.575 41.419 42.059 -0.108 0.000 0.890 160 L HN 0.384 nan 8.230 nan 0.000 0.432 161 L N -1.520 119.655 121.223 -0.079 0.000 2.477 161 L HA 0.087 4.441 4.340 0.024 0.000 0.220 161 L C 0.667 177.521 176.870 -0.026 0.000 1.106 161 L CA 0.188 55.003 54.840 -0.042 0.000 0.851 161 L CB -0.233 41.809 42.059 -0.030 0.000 0.994 161 L HN 0.160 nan 8.230 nan 0.000 0.462 162 N N 0.369 119.049 118.700 -0.033 0.000 2.479 162 N HA 0.222 4.977 4.740 0.024 0.000 0.261 162 N C -1.912 173.597 175.510 -0.002 0.000 0.979 162 N CA -2.218 50.830 53.050 -0.003 0.000 0.930 162 N CB 1.857 40.354 38.487 0.018 0.000 1.172 162 N HN -0.227 nan 8.380 nan 0.000 0.499 163 P HA -0.081 nan 4.420 nan 0.000 0.219 163 P C 0.794 178.111 177.300 0.029 0.000 1.150 163 P CA 0.905 64.012 63.100 0.012 0.000 0.814 163 P CB 0.588 32.296 31.700 0.013 0.000 0.787 164 R N -0.461 120.065 120.500 0.043 0.000 2.200 164 R HA 0.011 4.365 4.340 0.024 0.000 0.234 164 R C 2.218 178.570 176.300 0.086 0.000 1.127 164 R CA 0.896 57.033 56.100 0.063 0.000 0.989 164 R CB -0.586 29.758 30.300 0.072 0.000 0.869 164 R HN 0.275 nan 8.270 nan 0.000 0.459 165 L N -0.715 120.557 121.223 0.082 0.000 2.616 165 L HA 0.130 4.484 4.340 0.024 0.000 0.229 165 L C 1.938 178.849 176.870 0.068 0.000 1.110 165 L CA 0.119 55.028 54.840 0.115 0.000 0.884 165 L CB -0.005 42.106 42.059 0.086 0.000 1.115 165 L HN 0.079 nan 8.230 nan 0.000 0.481 166 R N 0.700 121.216 120.500 0.028 0.000 2.096 166 R HA -0.166 4.189 4.340 0.024 0.000 0.235 166 R C 2.505 178.839 176.300 0.057 0.000 1.127 166 R CA 1.589 57.698 56.100 0.015 0.000 0.968 166 R CB -0.373 29.928 30.300 0.001 0.000 0.861 166 R HN 0.456 nan 8.270 nan 0.000 0.440 167 E N 1.549 121.791 120.200 0.070 0.000 2.026 167 E HA -0.240 4.125 4.350 0.024 0.000 0.206 167 E C 1.889 178.562 176.600 0.121 0.000 1.028 167 E CA 1.766 58.215 56.400 0.082 0.000 0.845 167 E CB -1.073 28.671 29.700 0.074 0.000 0.772 167 E HN 0.327 nan 8.360 nan 0.000 0.462 168 L N 0.073 121.394 121.223 0.162 0.000 2.051 168 L HA -0.212 4.142 4.340 0.024 0.000 0.214 168 L C 3.068 180.134 176.870 0.327 0.000 1.076 168 L CA 1.798 56.773 54.840 0.226 0.000 0.758 168 L CB -0.371 41.856 42.059 0.281 0.000 0.890 168 L HN 0.511 nan 8.230 nan 0.000 0.433 169 A N -0.863 122.152 122.820 0.324 0.000 1.969 169 A HA -0.207 4.128 4.320 0.024 0.000 0.218 169 A C 1.870 179.578 177.584 0.207 0.000 1.169 169 A CA 1.951 54.154 52.037 0.277 0.000 0.635 169 A CB -0.423 18.563 19.000 -0.023 0.000 0.810 169 A HN 0.373 nan 8.150 nan 0.000 0.445 170 D N -0.194 120.288 120.400 0.138 0.000 2.162 170 D HA 0.111 4.766 4.640 0.024 0.000 0.203 170 D C 2.247 178.616 176.300 0.115 0.000 0.967 170 D CA 1.188 55.248 54.000 0.100 0.000 0.840 170 D CB -0.371 40.466 40.800 0.062 0.000 0.972 170 D HN 0.364 nan 8.370 nan 0.000 0.482 171 A N 0.442 123.343 122.820 0.136 0.000 1.903 171 A HA -0.293 4.042 4.320 0.024 0.000 0.219 171 A C 2.094 179.783 177.584 0.175 0.000 1.191 171 A CA 1.947 54.064 52.037 0.133 0.000 0.638 171 A CB -1.003 18.074 19.000 0.128 0.000 0.823 171 A HN 0.435 nan 8.150 nan 0.000 0.451 172 H N -1.245 117.899 119.070 0.123 0.000 2.299 172 H HA -0.089 4.482 4.556 0.025 0.000 0.302 172 H C 2.068 177.468 175.328 0.120 0.000 1.078 172 H CA 1.485 57.615 56.048 0.137 0.000 1.323 172 H CB 0.043 29.947 29.762 0.237 0.000 1.381 172 H HN 0.424 nan 8.280 nan 0.000 0.498 173 Q N 0.086 119.908 119.800 0.037 0.000 2.170 173 Q HA -0.128 4.227 4.340 0.024 0.000 0.203 173 Q C 2.684 178.674 176.000 -0.018 0.000 0.976 173 Q CA 1.623 57.399 55.803 -0.046 0.000 0.858 173 Q CB -0.502 28.238 28.738 0.003 0.000 0.907 173 Q HN 0.582 nan 8.270 nan 0.000 0.433 174 R N 0.892 121.406 120.500 0.022 0.000 2.092 174 R HA -0.026 4.329 4.340 0.024 0.000 0.231 174 R C 2.174 178.493 176.300 0.031 0.000 1.119 174 R CA 1.307 57.425 56.100 0.029 0.000 0.970 174 R CB -1.281 29.044 30.300 0.041 0.000 0.864 174 R HN 0.336 nan 8.270 nan 0.000 0.440 175 I N 0.637 121.229 120.570 0.036 0.000 2.179 175 I HA -0.249 3.935 4.170 0.024 0.000 0.242 175 I C 2.510 178.654 176.117 0.045 0.000 1.088 175 I CA 1.396 62.727 61.300 0.051 0.000 1.357 175 I CB -0.367 37.685 38.000 0.087 0.000 1.051 175 I HN 0.213 nan 8.210 nan 0.000 0.409 176 L N 0.577 121.788 121.223 -0.021 0.000 1.997 176 L HA -0.298 4.057 4.340 0.024 0.000 0.216 176 L C 2.769 179.693 176.870 0.089 0.000 1.074 176 L CA 2.201 57.047 54.840 0.011 0.000 0.763 176 L CB -0.868 41.144 42.059 -0.079 0.000 0.890 176 L HN 0.401 nan 8.230 nan 0.000 0.434 177 S N -0.854 114.884 115.700 0.064 0.000 2.453 177 S HA -0.075 4.409 4.470 0.024 0.000 0.231 177 S C 1.902 176.556 174.600 0.091 0.000 1.005 177 S CA 0.608 58.863 58.200 0.093 0.000 0.949 177 S CB -0.450 62.790 63.200 0.067 0.000 0.774 177 S HN 0.343 nan 8.310 nan 0.000 0.510 178 L N 1.270 122.530 121.223 0.063 0.000 2.156 178 L HA 0.101 4.456 4.340 0.024 0.000 0.208 178 L C 2.810 179.673 176.870 -0.012 0.000 1.095 178 L CA 0.948 55.807 54.840 0.033 0.000 0.770 178 L CB -0.873 41.201 42.059 0.025 0.000 0.914 178 L HN 0.524 nan 8.230 nan 0.000 0.439 179 G N -0.620 108.145 108.800 -0.058 0.000 2.422 179 G HA2 -0.251 3.723 3.960 0.024 0.000 0.218 179 G HA3 -0.251 3.723 3.960 0.024 0.000 0.218 179 G C 1.676 176.191 174.900 -0.642 0.000 1.146 179 G CA 0.699 45.536 45.100 -0.439 0.000 0.769 179 G HN 0.465 nan 8.290 nan 0.000 0.547 180 A N 0.008 122.750 122.820 -0.131 0.000 2.067 180 A HA 0.195 4.529 4.320 0.024 0.000 0.219 180 A C 2.512 180.125 177.584 0.049 0.000 1.158 180 A CA 1.415 53.466 52.037 0.023 0.000 0.661 180 A CB -0.283 18.936 19.000 0.366 0.000 0.801 180 A HN 0.233 nan 8.150 nan 0.000 0.452 181 V N 1.066 120.998 119.914 0.030 0.000 2.307 181 V HA -0.258 3.876 4.120 0.024 0.000 0.245 181 V C 2.634 178.724 176.094 -0.007 0.000 1.045 181 V CA 2.028 64.380 62.300 0.088 0.000 1.024 181 V CB -1.031 30.831 31.823 0.064 0.000 0.651 181 V HN 0.929 nan 8.190 nan 0.000 0.449 182 H N -0.639 118.354 119.070 -0.128 0.000 2.421 182 H HA -0.225 4.345 4.556 0.024 0.000 0.298 182 H C 2.278 177.537 175.328 -0.114 0.000 1.087 182 H CA 2.133 58.099 56.048 -0.137 0.000 1.330 182 H CB -0.793 28.853 29.762 -0.193 0.000 1.388 182 H HN 0.437 nan 8.280 nan 0.000 0.526 183 F N 1.898 121.155 119.950 -1.155 0.000 2.075 183 F HA -0.100 4.442 4.527 0.025 0.000 0.297 183 F C 1.889 177.411 175.800 -0.462 0.000 1.113 183 F CA 1.145 58.655 58.000 -0.815 0.000 1.218 183 F CB -0.846 37.642 39.000 -0.853 0.000 0.984 183 F HN -0.011 nan 8.300 nan 0.000 0.472 184 F N 0.652 120.352 119.950 -0.418 0.000 2.171 184 F HA -0.160 4.381 4.527 0.023 0.000 0.300 184 F C 2.628 178.265 175.800 -0.273 0.000 1.090 184 F CA 1.609 59.372 58.000 -0.394 0.000 1.293 184 F CB -1.236 37.664 39.000 -0.166 0.000 1.013 184 F HN 0.098 nan 8.300 nan 0.000 0.486 185 Q N 0.693 120.478 119.800 -0.025 0.000 2.050 185 Q HA -0.125 4.230 4.340 0.024 0.000 0.202 185 Q C 2.167 178.120 176.000 -0.078 0.000 0.980 185 Q CA 1.796 57.580 55.803 -0.031 0.000 0.840 185 Q CB -0.722 28.013 28.738 -0.005 0.000 0.898 185 Q HN 0.243 nan 8.270 nan 0.000 0.424 186 V N 0.473 120.314 119.914 -0.123 0.000 2.469 186 V HA -0.210 3.924 4.120 0.024 0.000 0.251 186 V C 1.958 177.966 176.094 -0.143 0.000 1.064 186 V CA 1.519 63.756 62.300 -0.105 0.000 1.066 186 V CB -0.454 31.330 31.823 -0.065 0.000 0.667 186 V HN 0.374 nan 8.190 nan 0.000 0.461 187 L N 0.157 121.233 121.223 -0.244 0.000 2.591 187 L HA 0.314 4.669 4.340 0.024 0.000 0.228 187 L C 1.628 178.423 176.870 -0.124 0.000 1.133 187 L CA 0.735 55.442 54.840 -0.221 0.000 0.880 187 L CB -0.451 41.381 42.059 -0.380 0.000 1.033 187 L HN 0.518 nan 8.230 nan 0.000 0.450 188 G N 0.537 109.285 108.800 -0.087 0.000 2.147 188 G HA2 -0.307 3.668 3.960 0.024 0.000 0.244 188 G HA3 -0.307 3.668 3.960 0.024 0.000 0.244 188 G C 0.399 175.273 174.900 -0.042 0.000 1.005 188 G CA 0.457 45.525 45.100 -0.054 0.000 0.713 188 G HN 0.443 nan 8.290 nan 0.000 0.515 189 S N -0.320 115.363 115.700 -0.028 0.000 2.560 189 S HA 0.467 4.952 4.470 0.024 0.000 0.284 189 S C 1.975 176.551 174.600 -0.039 0.000 1.327 189 S CA 0.852 59.039 58.200 -0.022 0.000 1.055 189 S CB 1.153 64.367 63.200 0.023 0.000 0.868 189 S HN 1.548 nan 8.310 nan 0.000 0.506 190 G N 2.322 111.090 108.800 -0.053 0.000 2.432 190 G HA2 -0.036 3.938 3.960 0.024 0.000 0.219 190 G HA3 -0.036 3.938 3.960 0.024 0.000 0.219 190 G C 0.566 175.436 174.900 -0.049 0.000 1.135 190 G CA 0.454 45.527 45.100 -0.045 0.000 0.767 190 G HN 0.786 nan 8.290 nan 0.000 0.550 191 Q N -0.293 119.463 119.800 -0.074 0.000 3.484 191 Q HA 0.156 4.511 4.340 0.024 0.000 0.255 191 Q C -2.109 173.829 176.000 -0.104 0.000 0.909 191 Q CA -1.563 54.197 55.803 -0.071 0.000 0.774 191 Q CB 2.459 31.157 28.738 -0.067 0.000 1.431 191 Q HN 0.146 nan 8.270 nan 0.000 0.423 192 P HA -0.209 nan 4.420 nan 0.000 0.217 192 P C 0.528 177.813 177.300 -0.025 0.000 1.148 192 P CA 1.398 64.483 63.100 -0.025 0.000 0.828 192 P CB 0.474 32.208 31.700 0.055 0.000 0.783 193 E N -0.669 119.519 120.200 -0.020 0.000 2.107 193 E HA -0.171 4.194 4.350 0.024 0.000 0.191 193 E C 2.125 178.708 176.600 -0.028 0.000 0.982 193 E CA 1.038 57.436 56.400 -0.003 0.000 0.809 193 E CB -0.681 29.019 29.700 -0.001 0.000 0.756 193 E HN 0.241 nan 8.360 nan 0.000 0.459 194 Q N 0.466 120.229 119.800 -0.061 0.000 2.123 194 Q HA -0.086 4.269 4.340 0.024 0.000 0.199 194 Q C 1.443 177.377 176.000 -0.111 0.000 0.966 194 Q CA 1.148 56.911 55.803 -0.066 0.000 0.845 194 Q CB 0.074 28.777 28.738 -0.058 0.000 0.907 194 Q HN 0.223 nan 8.270 nan 0.000 0.439 195 D N 0.075 120.332 120.400 -0.239 0.000 2.117 195 D HA -0.121 4.533 4.640 0.024 0.000 0.197 195 D C 1.668 177.784 176.300 -0.306 0.000 0.987 195 D CA 1.393 55.105 54.000 -0.479 0.000 0.829 195 D CB -0.220 39.764 40.800 -1.360 0.000 0.961 195 D HN 0.276 nan 8.370 nan 0.000 0.460 196 A N 1.337 124.112 122.820 -0.075 0.000 1.940 196 A HA -0.196 4.139 4.320 0.024 0.000 0.219 196 A C 2.049 179.733 177.584 0.167 0.000 1.176 196 A CA 1.365 53.575 52.037 0.289 0.000 0.631 196 A CB -0.222 18.927 19.000 0.249 0.000 0.814 196 A HN 0.025 nan 8.150 nan 0.000 0.446 197 K N -0.326 120.107 120.400 0.054 0.000 2.103 197 K HA -0.008 4.326 4.320 0.024 0.000 0.204 197 K C 1.985 178.573 176.600 -0.019 0.000 1.052 197 K CA 1.208 57.506 56.287 0.019 0.000 0.945 197 K CB -0.815 31.680 32.500 -0.008 0.000 0.722 197 K HN 0.374 nan 8.250 nan 0.000 0.443 198 V N 1.794 121.662 119.914 -0.077 0.000 2.307 198 V HA -0.208 3.927 4.120 0.024 0.000 0.245 198 V C 2.388 178.359 176.094 -0.205 0.000 1.045 198 V CA 1.171 63.340 62.300 -0.219 0.000 1.024 198 V CB -0.490 31.077 31.823 -0.426 0.000 0.651 198 V HN 0.127 nan 8.190 nan 0.000 0.449 199 L N 0.258 121.477 121.223 -0.006 0.000 1.990 199 L HA -0.201 4.154 4.340 0.024 0.000 0.213 199 L C 2.479 179.421 176.870 0.119 0.000 1.072 199 L CA 2.651 57.609 54.840 0.196 0.000 0.755 199 L CB -1.192 41.201 42.059 0.556 0.000 0.889 199 L HN 0.355 nan 8.230 nan 0.000 0.432 200 T N -0.786 113.838 114.554 0.118 0.000 2.699 200 T HA -0.202 4.163 4.350 0.024 0.000 0.268 200 T C 1.968 176.691 174.700 0.037 0.000 1.036 200 T CA 1.768 63.917 62.100 0.081 0.000 1.147 200 T CB -0.397 68.513 68.868 0.071 0.000 0.862 200 T HN 0.458 nan 8.240 nan 0.000 0.446 201 S N 0.823 116.523 115.700 -0.001 0.000 2.368 201 S HA 0.007 4.492 4.470 0.024 0.000 0.225 201 S C 2.036 176.627 174.600 -0.015 0.000 1.030 201 S CA 0.922 59.109 58.200 -0.022 0.000 0.999 201 S CB -0.364 62.802 63.200 -0.056 0.000 0.844 201 S HN 0.430 nan 8.310 nan 0.000 0.459 202 I N 1.201 121.756 120.570 -0.026 0.000 2.233 202 I HA -0.125 4.060 4.170 0.024 0.000 0.243 202 I C 1.966 178.104 176.117 0.034 0.000 1.093 202 I CA 0.890 62.186 61.300 -0.007 0.000 1.380 202 I CB -0.282 37.708 38.000 -0.017 0.000 1.067 202 I HN 0.249 nan 8.210 nan 0.000 0.413 203 I N 0.681 121.283 120.570 0.053 0.000 2.315 203 I HA -0.248 3.937 4.170 0.024 0.000 0.248 203 I C 2.535 178.697 176.117 0.075 0.000 1.117 203 I CA 1.657 63.001 61.300 0.072 0.000 1.404 203 I CB -0.806 37.247 38.000 0.089 0.000 1.071 203 I HN 0.264 nan 8.210 nan 0.000 0.419 204 L N 0.078 121.342 121.223 0.069 0.000 2.046 204 L HA -0.197 4.158 4.340 0.024 0.000 0.208 204 L C 1.731 178.656 176.870 0.092 0.000 1.077 204 L CA 0.815 55.702 54.840 0.079 0.000 0.747 204 L CB -0.511 41.582 42.059 0.057 0.000 0.896 204 L HN 0.296 nan 8.230 nan 0.000 0.432 208 Y N 2.671 122.972 120.300 0.003 0.000 2.128 208 Y HA -0.277 4.277 4.550 0.007 0.000 0.284 208 Y C 2.484 178.382 175.900 -0.003 0.000 1.154 208 Y CA 2.687 60.789 58.100 0.003 0.000 1.149 208 Y CB 0.095 38.559 38.460 0.005 0.000 0.976 208 Y HN 0.055 nan 8.280 nan 0.000 0.505 209 Q N 0.082 119.894 119.800 0.020 0.000 2.119 209 Q HA -0.011 4.343 4.340 0.024 0.000 0.201 209 Q C 2.427 178.362 176.000 -0.109 0.000 0.972 209 Q CA 1.799 57.574 55.803 -0.047 0.000 0.847 209 Q CB -0.912 27.861 28.738 0.059 0.000 0.903 209 Q HN 0.528 nan 8.270 nan 0.000 0.433 210 G N 0.430 109.183 108.800 -0.079 0.000 2.422 210 G HA2 -0.219 3.756 3.960 0.024 0.000 0.218 210 G HA3 -0.219 3.756 3.960 0.024 0.000 0.218 210 G C 1.310 176.139 174.900 -0.118 0.000 1.146 210 G CA 0.897 45.947 45.100 -0.084 0.000 0.769 210 G HN 0.388 nan 8.290 nan 0.000 0.547 211 L N 0.119 121.244 121.223 -0.163 0.000 2.083 211 L HA -0.085 4.269 4.340 0.024 0.000 0.209 211 L C 2.957 179.699 176.870 -0.212 0.000 1.083 211 L CA 0.475 55.208 54.840 -0.179 0.000 0.752 211 L CB -0.388 41.552 42.059 -0.198 0.000 0.899 211 L HN 0.109 nan 8.230 nan 0.000 0.433 212 V N -0.533 119.198 119.914 -0.305 0.000 2.323 212 V HA -0.233 3.902 4.120 0.024 0.000 0.244 212 V C 2.050 178.063 176.094 -0.135 0.000 1.041 212 V CA 1.733 63.885 62.300 -0.246 0.000 1.025 212 V CB -0.451 31.202 31.823 -0.284 0.000 0.656 212 V HN 0.399 nan 8.190 nan 0.000 0.451 213 D N 0.263 120.595 120.400 -0.113 0.000 2.144 213 D HA 0.121 4.776 4.640 0.024 0.000 0.199 213 D C 1.236 177.498 176.300 -0.063 0.000 0.984 213 D CA 1.478 55.436 54.000 -0.070 0.000 0.834 213 D CB -0.334 40.434 40.800 -0.053 0.000 0.955 213 D HN 0.549 nan 8.370 nan 0.000 0.465 214 G N -0.230 108.527 108.800 -0.073 0.000 2.712 214 G HA2 -0.199 3.775 3.960 0.024 0.000 0.686 214 G HA3 -0.199 3.775 3.960 0.024 0.000 0.686 214 G C 0.977 175.847 174.900 -0.051 0.000 1.321 214 G CA -0.055 45.009 45.100 -0.060 0.000 0.813 214 G HN 0.433 nan 8.290 nan 0.000 0.599 215 V N -2.042 117.844 119.914 -0.047 0.000 2.490 215 V HA -0.015 4.120 4.120 0.024 0.000 0.250 215 V C 2.054 178.127 176.094 -0.035 0.000 1.061 215 V CA 2.762 65.035 62.300 -0.043 0.000 1.064 215 V CB -0.616 31.181 31.823 -0.043 0.000 0.670 215 V HN 0.803 nan 8.190 nan 0.000 0.461 216 E N 0.385 120.566 120.200 -0.031 0.000 2.427 216 E HA -0.025 4.340 4.350 0.024 0.000 0.196 216 E C 1.325 177.911 176.600 -0.023 0.000 1.028 216 E CA 0.736 57.121 56.400 -0.025 0.000 0.864 216 E CB -0.053 29.633 29.700 -0.022 0.000 0.813 216 E HN 0.757 nan 8.360 nan 0.000 0.514 217 Q N 0.533 120.317 119.800 -0.027 0.000 2.115 217 Q HA 0.231 4.586 4.340 0.024 0.000 0.249 217 Q C -0.368 175.617 176.000 -0.025 0.000 0.830 217 Q CA -0.206 55.583 55.803 -0.024 0.000 1.104 217 Q CB 0.889 29.612 28.738 -0.024 0.000 1.207 217 Q HN 0.180 nan 8.270 nan 0.000 0.464 218 L N 1.501 122.707 121.223 -0.028 0.000 2.578 218 L HA 0.025 4.379 4.340 0.024 0.000 0.279 218 L C 0.600 177.459 176.870 -0.018 0.000 1.227 218 L CA 0.039 54.862 54.840 -0.028 0.000 0.900 218 L CB 0.313 42.353 42.059 -0.032 0.000 1.144 218 L HN 0.246 nan 8.230 nan 0.000 0.496 219 A N 4.509 127.321 122.820 -0.015 0.000 3.126 219 A HA 0.345 4.679 4.320 0.024 0.000 0.268 219 A C 1.104 178.688 177.584 -0.001 0.000 1.605 219 A CA -0.487 51.546 52.037 -0.005 0.000 1.305 219 A CB -0.050 18.949 19.000 -0.001 0.000 1.160 219 A HN 0.638 nan 8.150 nan 0.000 0.609 220 V N 0.396 120.308 119.914 -0.004 0.000 2.358 220 V HA -0.174 3.961 4.120 0.024 0.000 0.246 220 V C 1.972 178.071 176.094 0.008 0.000 1.047 220 V CA 2.154 64.453 62.300 -0.001 0.000 1.035 220 V CB -0.465 31.355 31.823 -0.005 0.000 0.658 220 V HN 0.641 nan 8.190 nan 0.000 0.452 221 D N -0.272 120.134 120.400 0.009 0.000 2.178 221 D HA -0.067 4.587 4.640 0.024 0.000 0.202 221 D C 1.303 177.614 176.300 0.019 0.000 0.974 221 D CA 0.605 54.613 54.000 0.014 0.000 0.841 221 D CB 0.100 40.907 40.800 0.012 0.000 0.953 221 D HN 0.663 nan 8.370 nan 0.000 0.478 225 A N 1.501 124.349 122.820 0.045 0.000 1.930 225 A HA -0.021 4.314 4.320 0.024 0.000 0.217 225 A C 1.968 179.590 177.584 0.064 0.000 1.175 225 A CA 1.265 53.332 52.037 0.049 0.000 0.627 225 A CB -0.441 18.582 19.000 0.038 0.000 0.815 225 A HN 0.208 nan 8.150 nan 0.000 0.443 226 I N -0.524 120.084 120.570 0.064 0.000 2.142 226 I HA -0.253 3.932 4.170 0.024 0.000 0.240 226 I C 2.428 178.617 176.117 0.120 0.000 1.078 226 I CA 1.131 62.477 61.300 0.077 0.000 1.343 226 I CB -0.371 37.665 38.000 0.060 0.000 1.046 226 I HN 0.275 nan 8.210 nan 0.000 0.405 227 L N 0.332 121.629 121.223 0.123 0.000 2.042 227 L HA -0.244 4.111 4.340 0.024 0.000 0.210 227 L C 2.826 179.806 176.870 0.184 0.000 1.076 227 L CA 1.473 56.418 54.840 0.175 0.000 0.749 227 L CB -0.510 41.628 42.059 0.133 0.000 0.893 227 L HN 0.237 nan 8.230 nan 0.000 0.432 228 R N 0.126 120.700 120.500 0.124 0.000 2.092 228 R HA -0.223 4.131 4.340 0.024 0.000 0.231 228 R C 2.457 178.817 176.300 0.101 0.000 1.119 228 R CA 1.450 57.610 56.100 0.100 0.000 0.970 228 R CB -0.097 30.246 30.300 0.071 0.000 0.864 228 R HN 0.107 nan 8.270 nan 0.000 0.440 229 R N -0.041 120.526 120.500 0.111 0.000 2.073 229 R HA -0.215 4.140 4.340 0.024 0.000 0.234 229 R C 2.031 178.420 176.300 0.149 0.000 1.134 229 R CA 2.020 58.184 56.100 0.107 0.000 0.952 229 R CB -1.279 29.082 30.300 0.102 0.000 0.850 229 R HN 0.396 nan 8.270 nan 0.000 0.433 230 Y N 0.637 120.979 120.300 0.071 0.000 2.145 230 Y HA -0.073 4.492 4.550 0.026 0.000 0.286 230 Y C 1.771 177.738 175.900 0.112 0.000 1.145 230 Y CA 1.898 60.048 58.100 0.082 0.000 1.148 230 Y CB -0.346 38.173 38.460 0.098 0.000 0.981 230 Y HN 0.098 nan 8.280 nan 0.000 0.507 231 L N 0.046 121.238 121.223 -0.052 0.000 2.093 231 L HA -0.215 4.140 4.340 0.024 0.000 0.208 231 L C 2.199 179.029 176.870 -0.065 0.000 1.085 231 L CA 1.130 55.910 54.840 -0.101 0.000 0.755 231 L CB -0.727 41.380 42.059 0.078 0.000 0.904 231 L HN 0.199 nan 8.230 nan 0.000 0.435 232 N N 0.510 119.205 118.700 -0.009 0.000 2.069 232 N HA -0.183 4.572 4.740 0.024 0.000 0.191 232 N C 1.956 177.449 175.510 -0.029 0.000 1.031 232 N CA 1.384 54.431 53.050 -0.005 0.000 0.852 232 N CB -0.465 38.033 38.487 0.018 0.000 1.018 232 N HN 0.264 nan 8.380 nan 0.000 0.423 233 L N 0.596 121.799 121.223 -0.034 0.000 2.012 233 L HA -0.108 4.246 4.340 0.024 0.000 0.210 233 L C 1.035 177.857 176.870 -0.081 0.000 1.073 233 L CA 0.588 55.407 54.840 -0.035 0.000 0.748 233 L CB -0.522 41.542 42.059 0.008 0.000 0.891 233 L HN -0.064 nan 8.230 nan 0.000 0.431 237 L N 0.000 121.217 121.223 -0.009 0.000 2.949 237 L HA 0.000 4.355 4.340 0.024 0.000 0.249 237 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 237 L CB 0.000 42.060 42.059 0.002 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502