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 2ao9_1_A DATA FIRST_RESID 13 DATA SEQUENCE MMAKLDELKQ KLTAKQIQAA YLLVENELME XXXEEKRTQD EMANELGINR DATA SEQUENCE TTLWEWRTKN QDFIAFKSEV ADSFLAEKRE QVYSKLMQLI LGPQPSVKAM DATA SEQUENCE QLYMQRFGLL TDKKVIEGDL 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.314 176.300 0.023 0.000 1.140 13 M CA 0.000 55.304 55.300 0.006 0.000 0.988 13 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 14 M N 0.916 120.530 119.600 0.023 0.000 2.067 14 M HA 0.113 4.593 4.480 0.000 0.000 0.260 14 M C 1.857 178.180 176.300 0.039 0.000 1.069 14 M CA 2.634 57.955 55.300 0.034 0.000 1.117 14 M CB -0.239 32.375 32.600 0.023 0.000 1.334 14 M HN 0.430 nan 8.290 nan 0.000 0.407 15 A N -0.692 122.144 122.820 0.027 0.000 1.968 15 A HA -0.160 4.160 4.320 0.000 0.000 0.217 15 A C 2.156 179.759 177.584 0.032 0.000 1.169 15 A CA 1.769 53.821 52.037 0.025 0.000 0.638 15 A CB -0.661 18.348 19.000 0.015 0.000 0.812 15 A HN 0.552 nan 8.150 nan 0.000 0.446 16 K N -0.405 120.014 120.400 0.032 0.000 2.057 16 K HA 0.013 4.333 4.320 0.000 0.000 0.206 16 K C 1.805 178.448 176.600 0.072 0.000 1.050 16 K CA 1.111 57.419 56.287 0.036 0.000 0.935 16 K CB -0.245 32.265 32.500 0.017 0.000 0.715 16 K HN 0.466 nan 8.250 nan 0.000 0.439 17 L N 0.796 122.077 121.223 0.096 0.000 2.093 17 L HA -0.182 4.158 4.340 0.000 0.000 0.208 17 L C 1.857 178.845 176.870 0.195 0.000 1.085 17 L CA 0.991 55.952 54.840 0.203 0.000 0.755 17 L CB -0.299 41.884 42.059 0.207 0.000 0.904 17 L HN 0.166 nan 8.230 nan 0.000 0.435 18 D N -0.223 120.240 120.400 0.105 0.000 2.117 18 D HA -0.213 4.428 4.640 0.000 0.000 0.197 18 D C 2.081 178.395 176.300 0.024 0.000 0.987 18 D CA 1.023 55.056 54.000 0.054 0.000 0.829 18 D CB 0.062 40.884 40.800 0.036 0.000 0.961 18 D HN 0.306 nan 8.370 nan 0.000 0.460 19 E N 0.029 120.247 120.200 0.031 0.000 2.072 19 E HA -0.112 4.238 4.350 0.000 0.000 0.191 19 E C 2.119 178.723 176.600 0.006 0.000 0.985 19 E CA 0.529 56.938 56.400 0.014 0.000 0.801 19 E CB -0.007 29.703 29.700 0.017 0.000 0.750 19 E HN 0.250 nan 8.360 nan 0.000 0.452 20 L N 0.358 121.608 121.223 0.046 0.000 2.291 20 L HA -0.077 4.264 4.340 0.000 0.000 0.214 20 L C 2.487 179.288 176.870 -0.115 0.000 1.120 20 L CA 0.636 55.505 54.840 0.049 0.000 0.799 20 L CB -0.154 42.030 42.059 0.209 0.000 0.925 20 L HN 0.007 nan 8.230 nan 0.000 0.446 21 K N 0.453 120.745 120.400 -0.181 0.000 2.148 21 K HA -0.208 4.112 4.320 0.000 0.000 0.204 21 K C 2.157 178.614 176.600 -0.239 0.000 1.050 21 K CA 1.377 57.439 56.287 -0.375 0.000 0.942 21 K CB -0.022 32.343 32.500 -0.225 0.000 0.724 21 K HN 0.474 nan 8.250 nan 0.000 0.446 22 Q N 0.748 120.469 119.800 -0.133 0.000 2.234 22 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 22 Q C 0.854 176.794 176.000 -0.100 0.000 0.980 22 Q CA 1.498 57.245 55.803 -0.094 0.000 0.869 22 Q CB -0.100 28.605 28.738 -0.056 0.000 0.912 22 Q HN 0.123 nan 8.270 nan 0.000 0.436 23 K N 0.215 120.545 120.400 -0.116 0.000 2.387 23 K HA 0.298 4.618 4.320 0.000 0.000 0.198 23 K C -0.259 176.260 176.600 -0.136 0.000 1.022 23 K CA -0.078 56.148 56.287 -0.101 0.000 1.128 23 K CB 0.544 32.999 32.500 -0.074 0.000 0.853 23 K HN 0.152 nan 8.250 nan 0.000 0.523 24 L N 0.796 121.907 121.223 -0.186 0.000 2.341 24 L HA 0.310 4.650 4.340 0.000 0.000 0.267 24 L C 0.530 177.284 176.870 -0.194 0.000 1.009 24 L CA -1.068 53.638 54.840 -0.223 0.000 0.819 24 L CB 1.885 43.763 42.059 -0.301 0.000 1.323 24 L HN 0.027 nan 8.230 nan 0.000 0.425 25 T N -1.651 112.784 114.554 -0.197 0.000 2.788 25 T HA 0.340 4.690 4.350 0.000 0.000 0.287 25 T C 1.181 175.819 174.700 -0.103 0.000 1.007 25 T CA 0.001 62.023 62.100 -0.130 0.000 1.005 25 T CB 1.501 70.306 68.868 -0.105 0.000 1.012 25 T HN 0.665 nan 8.240 nan 0.000 0.530 26 A N 0.938 123.731 122.820 -0.045 0.000 1.940 26 A HA -0.073 4.247 4.320 0.000 0.000 0.219 26 A C 2.273 179.879 177.584 0.038 0.000 1.176 26 A CA 2.029 54.062 52.037 -0.007 0.000 0.631 26 A CB -0.956 18.050 19.000 0.010 0.000 0.814 26 A HN 0.844 nan 8.150 nan 0.000 0.446 27 K N 0.028 120.462 120.400 0.056 0.000 2.057 27 K HA -0.117 4.204 4.320 0.000 0.000 0.206 27 K C 2.105 178.796 176.600 0.153 0.000 1.050 27 K CA 1.908 58.284 56.287 0.149 0.000 0.935 27 K CB -0.409 32.234 32.500 0.239 0.000 0.715 27 K HN 0.627 nan 8.250 nan 0.000 0.439 28 Q N -0.325 119.408 119.800 -0.112 0.000 2.119 28 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 28 Q C 2.090 178.187 176.000 0.161 0.000 0.972 28 Q CA 1.654 57.322 55.803 -0.224 0.000 0.847 28 Q CB -0.114 28.289 28.738 -0.558 0.000 0.903 28 Q HN 0.330 nan 8.270 nan 0.000 0.433 29 I N 0.439 121.045 120.570 0.061 0.000 2.202 29 I HA -0.318 3.852 4.170 0.000 0.000 0.242 29 I C 2.663 179.016 176.117 0.392 0.000 1.091 29 I CA 1.234 62.635 61.300 0.169 0.000 1.368 29 I CB -0.332 37.686 38.000 0.031 0.000 1.058 29 I HN 0.281 nan 8.210 nan 0.000 0.410 30 Q N 1.110 121.083 119.800 0.289 0.000 2.077 30 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 30 Q C 2.337 178.537 176.000 0.334 0.000 0.989 30 Q CA 2.286 58.262 55.803 0.289 0.000 0.853 30 Q CB -0.168 28.689 28.738 0.198 0.000 0.907 30 Q HN 0.565 nan 8.270 nan 0.000 0.418 31 A N 0.714 123.764 122.820 0.384 0.000 1.908 31 A HA -0.181 4.139 4.320 0.000 0.000 0.218 31 A C 2.290 180.124 177.584 0.417 0.000 1.181 31 A CA 1.932 54.246 52.037 0.461 0.000 0.627 31 A CB -1.072 18.347 19.000 0.697 0.000 0.818 31 A HN 0.590 nan 8.150 nan 0.000 0.445 32 A N -1.493 121.528 122.820 0.334 0.000 1.877 32 A HA -0.108 4.212 4.320 0.000 0.000 0.216 32 A C 2.110 179.605 177.584 -0.148 0.000 1.186 32 A CA 1.612 53.599 52.037 -0.084 0.000 0.620 32 A CB -0.863 17.999 19.000 -0.231 0.000 0.822 32 A HN 0.604 nan 8.150 nan 0.000 0.443 33 Y N -1.086 119.234 120.300 0.033 0.000 2.181 33 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 33 Y C 2.273 178.142 175.900 -0.051 0.000 1.146 33 Y CA 1.395 59.481 58.100 -0.022 0.000 1.164 33 Y CB -0.287 38.237 38.460 0.105 0.000 0.982 33 Y HN 0.333 nan 8.280 nan 0.000 0.515 34 L N -0.179 121.154 121.223 0.182 0.000 2.017 34 L HA -0.210 4.130 4.340 0.000 0.000 0.208 34 L C 2.038 178.931 176.870 0.038 0.000 1.073 34 L CA 1.636 56.547 54.840 0.118 0.000 0.745 34 L CB -0.814 41.331 42.059 0.144 0.000 0.894 34 L HN 0.208 nan 8.230 nan 0.000 0.432 35 L N -1.911 119.332 121.223 0.033 0.000 2.017 35 L HA -0.229 4.111 4.340 0.000 0.000 0.208 35 L C 2.388 179.180 176.870 -0.130 0.000 1.073 35 L CA 1.157 55.990 54.840 -0.011 0.000 0.745 35 L CB -0.666 41.417 42.059 0.040 0.000 0.894 35 L HN 0.110 nan 8.230 nan 0.000 0.432 36 V N -0.399 119.349 119.914 -0.277 0.000 2.358 36 V HA -0.263 3.857 4.120 0.000 0.000 0.246 36 V C 2.338 178.135 176.094 -0.494 0.000 1.047 36 V CA 1.729 63.734 62.300 -0.492 0.000 1.035 36 V CB -0.482 30.837 31.823 -0.840 0.000 0.658 36 V HN 0.423 nan 8.190 nan 0.000 0.452 37 E N 0.286 120.251 120.200 -0.392 0.000 2.118 37 E HA -0.282 4.068 4.350 0.000 0.000 0.195 37 E C 2.110 178.694 176.600 -0.025 0.000 0.992 37 E CA 1.544 57.883 56.400 -0.102 0.000 0.804 37 E CB -0.254 29.490 29.700 0.074 0.000 0.741 37 E HN 0.565 nan 8.360 nan 0.000 0.458 38 N N 0.299 118.976 118.700 -0.037 0.000 2.205 38 N HA -0.173 4.567 4.740 0.000 0.000 0.186 38 N C 1.425 176.925 175.510 -0.015 0.000 1.015 38 N CA 1.106 54.152 53.050 -0.008 0.000 0.862 38 N CB 0.208 38.695 38.487 -0.000 0.000 0.986 38 N HN 0.109 nan 8.380 nan 0.000 0.429 39 E N -1.110 119.059 120.200 -0.051 0.000 2.251 39 E HA 0.074 4.424 4.350 0.000 0.000 0.194 39 E C 0.510 177.099 176.600 -0.017 0.000 0.964 39 E CA 0.370 56.746 56.400 -0.040 0.000 0.868 39 E CB 0.266 29.926 29.700 -0.066 0.000 0.828 39 E HN 0.233 nan 8.360 nan 0.000 0.481 40 L N -0.071 121.142 121.223 -0.017 0.000 2.906 40 L HA 0.279 4.620 4.340 0.000 0.000 0.255 40 L C -0.204 176.770 176.870 0.173 0.000 1.166 40 L CA 0.214 55.094 54.840 0.067 0.000 0.977 40 L CB 0.437 42.539 42.059 0.072 0.000 1.313 40 L HN -0.054 nan 8.230 nan 0.000 0.549 41 M N -0.115 119.570 119.600 0.142 0.000 2.393 41 M HA 0.330 4.810 4.480 0.000 0.000 0.316 41 M C 0.342 176.694 176.300 0.087 0.000 1.087 41 M CA -0.595 54.798 55.300 0.155 0.000 0.937 41 M CB 1.980 34.714 32.600 0.225 0.000 1.668 41 M HN -0.058 nan 8.290 nan 0.000 0.438 47 E N 1.610 121.819 120.200 0.014 0.000 2.340 47 E HA 0.244 4.594 4.350 0.000 0.000 0.273 47 E C -1.121 175.488 176.600 0.016 0.000 0.891 47 E CA -0.638 55.770 56.400 0.014 0.000 0.757 47 E CB 2.026 31.733 29.700 0.013 0.000 1.231 47 E HN 0.202 nan 8.360 nan 0.000 0.439 48 K N 1.138 121.548 120.400 0.016 0.000 2.230 48 K HA 0.301 4.621 4.320 0.000 0.000 0.253 48 K C -0.045 176.566 176.600 0.019 0.000 1.008 48 K CA -0.358 55.940 56.287 0.018 0.000 0.910 48 K CB 0.824 33.333 32.500 0.015 0.000 0.994 48 K HN 0.278 nan 8.250 nan 0.000 0.495 49 R N 0.744 121.257 120.500 0.022 0.000 2.594 49 R HA 0.045 4.385 4.340 0.000 0.000 0.272 49 R C 0.295 176.609 176.300 0.023 0.000 1.074 49 R CA -0.021 56.093 56.100 0.023 0.000 1.105 49 R CB 0.525 30.842 30.300 0.029 0.000 1.008 49 R HN 0.841 nan 8.270 nan 0.000 0.472 50 T N -0.778 113.789 114.554 0.021 0.000 2.788 50 T HA 0.017 4.367 4.350 0.000 0.000 0.287 50 T C 1.188 175.904 174.700 0.027 0.000 1.007 50 T CA -0.828 61.285 62.100 0.022 0.000 1.005 50 T CB 0.991 69.869 68.868 0.016 0.000 1.012 50 T HN 0.412 nan 8.240 nan 0.000 0.530 51 Q N 0.562 120.380 119.800 0.031 0.000 2.135 51 Q HA -0.126 4.215 4.340 0.000 0.000 0.204 51 Q C 1.816 177.830 176.000 0.022 0.000 0.981 51 Q CA 1.824 57.650 55.803 0.037 0.000 0.856 51 Q CB -0.536 28.233 28.738 0.052 0.000 0.902 51 Q HN 0.734 nan 8.270 nan 0.000 0.425 52 D N 0.622 121.029 120.400 0.012 0.000 2.117 52 D HA -0.109 4.531 4.640 0.000 0.000 0.198 52 D C 1.811 178.113 176.300 0.003 0.000 0.982 52 D CA 0.846 54.846 54.000 -0.000 0.000 0.828 52 D CB -0.078 40.719 40.800 -0.006 0.000 0.967 52 D HN 0.363 nan 8.370 nan 0.000 0.464 53 E N -0.110 120.097 120.200 0.011 0.000 2.077 53 E HA -0.126 4.224 4.350 0.000 0.000 0.193 53 E C 2.158 178.772 176.600 0.022 0.000 0.989 53 E CA 0.810 57.219 56.400 0.015 0.000 0.800 53 E CB -0.050 29.661 29.700 0.018 0.000 0.746 53 E HN 0.266 nan 8.360 nan 0.000 0.452 54 M N 0.134 119.751 119.600 0.030 0.000 2.132 54 M HA -0.123 4.357 4.480 0.000 0.000 0.263 54 M C 2.498 178.820 176.300 0.036 0.000 1.065 54 M CA 1.263 56.589 55.300 0.044 0.000 1.122 54 M CB -0.190 32.445 32.600 0.058 0.000 1.365 54 M HN 0.140 nan 8.290 nan 0.000 0.411 55 A N 0.906 123.734 122.820 0.013 0.000 1.892 55 A HA -0.230 4.090 4.320 0.000 0.000 0.218 55 A C 1.761 179.337 177.584 -0.013 0.000 1.188 55 A CA 2.462 54.487 52.037 -0.020 0.000 0.631 55 A CB -1.127 17.846 19.000 -0.046 0.000 0.822 55 A HN 0.531 nan 8.150 nan 0.000 0.447 56 N N -0.367 118.331 118.700 -0.004 0.000 2.084 56 N HA -0.140 4.600 4.740 0.000 0.000 0.190 56 N C 1.738 177.257 175.510 0.015 0.000 1.030 56 N CA 1.615 54.665 53.050 0.001 0.000 0.849 56 N CB -0.260 38.228 38.487 0.002 0.000 1.012 56 N HN 0.632 nan 8.380 nan 0.000 0.423 57 E N 0.178 120.394 120.200 0.026 0.000 2.097 57 E HA -0.186 4.164 4.350 0.000 0.000 0.196 57 E C 1.616 178.246 176.600 0.050 0.000 1.000 57 E CA 0.926 57.349 56.400 0.039 0.000 0.804 57 E CB -0.155 29.574 29.700 0.048 0.000 0.740 57 E HN 0.389 nan 8.360 nan 0.000 0.454 58 L N -0.798 120.459 121.223 0.057 0.000 2.395 58 L HA 0.060 4.400 4.340 0.000 0.000 0.218 58 L C 1.418 178.322 176.870 0.056 0.000 1.130 58 L CA 0.462 55.349 54.840 0.078 0.000 0.826 58 L CB -0.051 42.072 42.059 0.106 0.000 0.941 58 L HN 0.289 nan 8.230 nan 0.000 0.451 59 G N 1.456 110.272 108.800 0.026 0.000 2.182 59 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 59 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 59 G C 0.122 175.017 174.900 -0.008 0.000 1.042 59 G CA 0.521 45.629 45.100 0.013 0.000 0.775 59 G HN 0.468 nan 8.290 nan 0.000 0.501 60 I N -3.546 116.998 120.570 -0.043 0.000 2.957 60 I HA 0.665 4.835 4.170 0.000 0.000 0.310 60 I C 0.063 176.105 176.117 -0.124 0.000 1.063 60 I CA -1.608 59.626 61.300 -0.109 0.000 1.033 60 I CB 1.786 39.649 38.000 -0.228 0.000 1.230 60 I HN -0.009 nan 8.210 nan 0.000 0.447 61 N N 2.041 120.651 118.700 -0.150 0.000 2.482 61 N HA 0.134 4.874 4.740 0.000 0.000 0.260 61 N C 0.633 176.051 175.510 -0.154 0.000 1.236 61 N CA -0.088 52.885 53.050 -0.129 0.000 0.938 61 N CB 1.458 39.875 38.487 -0.116 0.000 1.128 61 N HN 0.636 nan 8.380 nan 0.000 0.448 62 R N 0.117 120.553 120.500 -0.106 0.000 2.105 62 R HA -0.128 4.212 4.340 0.000 0.000 0.239 62 R C 2.071 178.325 176.300 -0.077 0.000 1.135 62 R CA 2.129 58.179 56.100 -0.083 0.000 0.967 62 R CB -0.756 29.506 30.300 -0.062 0.000 0.861 62 R HN 0.752 nan 8.270 nan 0.000 0.442 63 T N -2.787 111.707 114.554 -0.099 0.000 2.867 63 T HA -0.072 4.278 4.350 0.000 0.000 0.268 63 T C 1.878 176.535 174.700 -0.071 0.000 1.057 63 T CA 1.611 63.669 62.100 -0.070 0.000 1.136 63 T CB -0.465 68.344 68.868 -0.097 0.000 0.874 63 T HN 0.118 nan 8.240 nan 0.000 0.466 64 T N 2.359 116.772 114.554 -0.236 0.000 2.708 64 T HA 0.033 4.383 4.350 0.000 0.000 0.266 64 T C 1.777 176.004 174.700 -0.788 0.000 1.037 64 T CA 1.239 63.024 62.100 -0.524 0.000 1.146 64 T CB -0.567 67.919 68.868 -0.636 0.000 0.865 64 T HN 0.228 nan 8.240 nan 0.000 0.435 65 L N -0.029 120.863 121.223 -0.552 0.000 2.042 65 L HA 0.004 4.344 4.340 0.000 0.000 0.210 65 L C 2.082 178.871 176.870 -0.136 0.000 1.076 65 L CA 1.612 56.222 54.840 -0.382 0.000 0.749 65 L CB -0.792 41.167 42.059 -0.168 0.000 0.893 65 L HN 0.459 nan 8.230 nan 0.000 0.432 66 W N 0.529 121.709 121.300 -0.201 0.000 2.358 66 W HA -0.165 4.495 4.660 0.000 0.000 0.303 66 W C 2.375 178.846 176.519 -0.079 0.000 1.208 66 W CA 1.756 59.041 57.345 -0.101 0.000 1.274 66 W CB 0.038 29.448 29.460 -0.083 0.000 1.138 66 W HN 0.134 nan 8.180 nan 0.000 0.515 67 E N -0.412 119.859 120.200 0.119 0.000 2.077 67 E HA -0.239 4.111 4.350 0.000 0.000 0.193 67 E C 1.860 178.450 176.600 -0.017 0.000 0.989 67 E CA 1.794 58.213 56.400 0.031 0.000 0.800 67 E CB -0.999 28.756 29.700 0.093 0.000 0.746 67 E HN 0.382 nan 8.360 nan 0.000 0.452 68 W N 1.266 122.392 121.300 -0.290 0.000 2.354 68 W HA -0.089 4.571 4.660 0.000 0.000 0.315 68 W C 2.332 178.604 176.519 -0.412 0.000 1.206 68 W CA 0.541 57.562 57.345 -0.539 0.000 1.290 68 W CB -1.117 27.707 29.460 -1.059 0.000 1.152 68 W HN 0.097 nan 8.180 nan 0.000 0.489 69 R N -0.834 119.617 120.500 -0.081 0.000 2.152 69 R HA -0.091 4.249 4.340 0.000 0.000 0.232 69 R C 1.894 178.116 176.300 -0.130 0.000 1.117 69 R CA 1.805 57.930 56.100 0.041 0.000 0.981 69 R CB -0.539 29.762 30.300 0.001 0.000 0.870 69 R HN 0.137 nan 8.270 nan 0.000 0.451 70 T N -0.180 114.158 114.554 -0.361 0.000 3.046 70 T HA 0.100 4.450 4.350 0.000 0.000 0.242 70 T C 1.477 176.017 174.700 -0.266 0.000 1.018 70 T CA 0.600 62.400 62.100 -0.500 0.000 1.131 70 T CB 0.349 68.483 68.868 -1.224 0.000 0.904 70 T HN 0.165 nan 8.240 nan 0.000 0.459 71 K N 0.512 120.806 120.400 -0.176 0.000 2.435 71 K HA 0.207 4.527 4.320 0.000 0.000 0.199 71 K C 0.459 177.057 176.600 -0.005 0.000 1.153 71 K CA -0.126 56.117 56.287 -0.073 0.000 0.974 71 K CB 0.422 32.898 32.500 -0.040 0.000 0.997 71 K HN -0.014 nan 8.250 nan 0.000 0.547 72 N N 2.431 121.147 118.700 0.027 0.000 2.439 72 N HA 0.008 4.748 4.740 0.000 0.000 0.243 72 N C 0.556 176.117 175.510 0.085 0.000 1.088 72 N CA 0.284 53.364 53.050 0.050 0.000 0.940 72 N CB 1.028 39.530 38.487 0.025 0.000 1.180 72 N HN 0.051 nan 8.380 nan 0.000 0.505 73 Q N 1.719 121.546 119.800 0.045 0.000 2.167 73 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 73 Q C 0.472 176.500 176.000 0.045 0.000 0.970 73 Q CA 1.179 57.005 55.803 0.038 0.000 0.855 73 Q CB 0.209 28.956 28.738 0.015 0.000 0.911 73 Q HN 0.638 nan 8.270 nan 0.000 0.438 74 D N -0.171 120.255 120.400 0.043 0.000 2.117 74 D HA -0.126 4.514 4.640 0.000 0.000 0.198 74 D C 1.693 178.037 176.300 0.074 0.000 0.982 74 D CA 0.570 54.590 54.000 0.034 0.000 0.828 74 D CB -0.352 40.445 40.800 -0.005 0.000 0.967 74 D HN 0.172 nan 8.370 nan 0.000 0.464 75 F N 1.708 121.623 119.950 -0.059 0.000 2.075 75 F HA -0.149 4.378 4.527 0.000 0.000 0.297 75 F C 2.257 178.074 175.800 0.027 0.000 1.113 75 F CA 1.194 59.174 58.000 -0.033 0.000 1.218 75 F CB -0.307 38.637 39.000 -0.093 0.000 0.984 75 F HN -0.171 nan 8.300 nan 0.000 0.472 76 I N 0.406 121.049 120.570 0.123 0.000 2.163 76 I HA -0.366 3.804 4.170 0.000 0.000 0.243 76 I C 2.708 178.771 176.117 -0.090 0.000 1.085 76 I CA 1.413 62.712 61.300 -0.003 0.000 1.347 76 I CB -1.082 36.947 38.000 0.047 0.000 1.044 76 I HN 0.272 nan 8.210 nan 0.000 0.408 77 A N 0.529 123.328 122.820 -0.036 0.000 1.902 77 A HA -0.252 4.068 4.320 0.000 0.000 0.217 77 A C 2.234 179.786 177.584 -0.054 0.000 1.181 77 A CA 1.513 53.527 52.037 -0.039 0.000 0.623 77 A CB -0.934 18.065 19.000 -0.002 0.000 0.818 77 A HN 0.457 nan 8.150 nan 0.000 0.443 78 F N 0.717 120.548 119.950 -0.199 0.000 2.075 78 F HA -0.123 4.404 4.527 0.000 0.000 0.297 78 F C 2.165 177.770 175.800 -0.324 0.000 1.113 78 F CA 2.201 60.058 58.000 -0.237 0.000 1.218 78 F CB -0.330 38.523 39.000 -0.246 0.000 0.984 78 F HN 0.204 nan 8.300 nan 0.000 0.472 79 K N -0.220 119.862 120.400 -0.531 0.000 2.103 79 K HA -0.169 4.151 4.320 0.000 0.000 0.207 79 K C 2.227 178.533 176.600 -0.490 0.000 1.048 79 K CA 1.669 57.565 56.287 -0.652 0.000 0.930 79 K CB -0.315 31.800 32.500 -0.641 0.000 0.716 79 K HN 0.271 nan 8.250 nan 0.000 0.444 80 S N 0.599 116.097 115.700 -0.336 0.000 2.383 80 S HA -0.122 4.348 4.470 0.000 0.000 0.227 80 S C 1.636 176.089 174.600 -0.245 0.000 1.026 80 S CA 1.266 59.323 58.200 -0.238 0.000 0.981 80 S CB -0.190 62.918 63.200 -0.153 0.000 0.818 80 S HN 0.341 nan 8.310 nan 0.000 0.472 81 E N 1.165 121.190 120.200 -0.293 0.000 2.072 81 E HA -0.057 4.293 4.350 0.000 0.000 0.191 81 E C 1.947 178.351 176.600 -0.327 0.000 0.985 81 E CA 0.751 56.993 56.400 -0.263 0.000 0.801 81 E CB -0.395 29.171 29.700 -0.223 0.000 0.750 81 E HN 0.248 nan 8.360 nan 0.000 0.452 82 V N 0.838 120.407 119.914 -0.575 0.000 2.287 82 V HA -0.304 3.816 4.120 0.000 0.000 0.248 82 V C 2.345 178.296 176.094 -0.239 0.000 1.053 82 V CA 1.871 63.854 62.300 -0.529 0.000 1.027 82 V CB -1.050 30.177 31.823 -0.993 0.000 0.646 82 V HN 0.399 nan 8.190 nan 0.000 0.447 83 A N 0.055 122.693 122.820 -0.303 0.000 1.892 83 A HA -0.303 4.017 4.320 0.000 0.000 0.218 83 A C 2.002 179.550 177.584 -0.060 0.000 1.188 83 A CA 2.254 54.177 52.037 -0.189 0.000 0.631 83 A CB -0.761 18.121 19.000 -0.197 0.000 0.822 83 A HN 0.548 nan 8.150 nan 0.000 0.447 84 D N -0.639 119.711 120.400 -0.083 0.000 2.123 84 D HA -0.119 4.521 4.640 0.000 0.000 0.196 84 D C 2.255 178.549 176.300 -0.012 0.000 0.992 84 D CA 1.573 55.544 54.000 -0.049 0.000 0.833 84 D CB -0.430 40.330 40.800 -0.067 0.000 0.954 84 D HN 0.417 nan 8.370 nan 0.000 0.455 85 S N -0.729 114.975 115.700 0.006 0.000 2.356 85 S HA -0.143 4.327 4.470 0.000 0.000 0.223 85 S C 1.896 176.525 174.600 0.048 0.000 1.032 85 S CA 0.713 58.928 58.200 0.025 0.000 1.005 85 S CB -0.378 62.843 63.200 0.036 0.000 0.867 85 S HN 0.079 nan 8.310 nan 0.000 0.449 86 F N 1.277 121.180 119.950 -0.080 0.000 2.126 86 F HA -0.007 4.520 4.527 0.000 0.000 0.299 86 F C 2.080 177.845 175.800 -0.058 0.000 1.096 86 F CA 0.960 58.927 58.000 -0.055 0.000 1.255 86 F CB -0.769 38.197 39.000 -0.056 0.000 0.997 86 F HN 0.254 nan 8.300 nan 0.000 0.479 87 L N 0.114 121.406 121.223 0.115 0.000 2.056 87 L HA -0.073 4.267 4.340 0.000 0.000 0.207 87 L C 2.404 179.262 176.870 -0.020 0.000 1.078 87 L CA 1.851 56.709 54.840 0.031 0.000 0.749 87 L CB -1.138 40.925 42.059 0.006 0.000 0.901 87 L HN 0.054 nan 8.230 nan 0.000 0.433 88 A N -1.053 121.748 122.820 -0.031 0.000 1.940 88 A HA -0.237 4.083 4.320 0.000 0.000 0.219 88 A C 2.288 179.818 177.584 -0.090 0.000 1.176 88 A CA 1.729 53.728 52.037 -0.063 0.000 0.631 88 A CB -0.705 18.262 19.000 -0.055 0.000 0.814 88 A HN 0.534 nan 8.150 nan 0.000 0.446 89 E N 0.185 120.329 120.200 -0.093 0.000 2.409 89 E HA -0.136 4.214 4.350 0.000 0.000 0.198 89 E C 0.700 177.235 176.600 -0.109 0.000 1.024 89 E CA 0.614 56.944 56.400 -0.117 0.000 0.861 89 E CB -0.057 29.543 29.700 -0.167 0.000 0.788 89 E HN 0.382 nan 8.360 nan 0.000 0.521 90 K N 0.553 120.898 120.400 -0.093 0.000 2.525 90 K HA -0.035 4.285 4.320 0.000 0.000 0.192 90 K C 1.738 178.252 176.600 -0.144 0.000 1.029 90 K CA 0.005 56.239 56.287 -0.087 0.000 1.029 90 K CB -0.141 32.328 32.500 -0.052 0.000 0.814 90 K HN 0.144 nan 8.250 nan 0.000 0.503 91 R N 2.169 122.542 120.500 -0.212 0.000 2.096 91 R HA -0.177 4.164 4.340 0.000 0.000 0.240 91 R C 1.970 177.967 176.300 -0.505 0.000 1.139 91 R CA 2.002 57.856 56.100 -0.410 0.000 0.952 91 R CB 0.071 30.093 30.300 -0.464 0.000 0.854 91 R HN 0.278 nan 8.270 nan 0.000 0.436 92 E N 0.446 120.478 120.200 -0.279 0.000 2.204 92 E HA -0.228 4.122 4.350 0.000 0.000 0.194 92 E C 1.618 178.204 176.600 -0.023 0.000 0.989 92 E CA 1.199 57.531 56.400 -0.113 0.000 0.824 92 E CB -0.267 29.422 29.700 -0.018 0.000 0.756 92 E HN 0.573 nan 8.360 nan 0.000 0.477 93 Q N 0.740 120.510 119.800 -0.050 0.000 2.079 93 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 93 Q C 2.525 178.533 176.000 0.014 0.000 0.974 93 Q CA 1.635 57.434 55.803 -0.007 0.000 0.840 93 Q CB -0.016 28.712 28.738 -0.016 0.000 0.898 93 Q HN 0.178 nan 8.270 nan 0.000 0.430 94 V N 0.186 120.084 119.914 -0.026 0.000 2.307 94 V HA -0.257 3.863 4.120 0.000 0.000 0.245 94 V C 1.963 178.157 176.094 0.168 0.000 1.045 94 V CA 1.602 63.919 62.300 0.028 0.000 1.024 94 V CB -0.757 31.052 31.823 -0.025 0.000 0.651 94 V HN 0.325 nan 8.190 nan 0.000 0.449 95 Y N 0.438 120.755 120.300 0.028 0.000 2.207 95 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 95 Y C 2.971 178.907 175.900 0.061 0.000 1.156 95 Y CA 1.207 59.339 58.100 0.053 0.000 1.182 95 Y CB -1.251 37.245 38.460 0.060 0.000 0.979 95 Y HN 0.280 nan 8.280 nan 0.000 0.521 96 S N -0.267 115.556 115.700 0.205 0.000 2.356 96 S HA -0.150 4.321 4.470 0.000 0.000 0.223 96 S C 2.144 176.802 174.600 0.097 0.000 1.032 96 S CA 1.184 59.460 58.200 0.126 0.000 1.005 96 S CB 0.009 63.261 63.200 0.085 0.000 0.867 96 S HN 0.232 nan 8.310 nan 0.000 0.449 97 K N 1.165 121.620 120.400 0.091 0.000 2.057 97 K HA 0.011 4.331 4.320 0.000 0.000 0.207 97 K C 2.062 178.708 176.600 0.077 0.000 1.049 97 K CA 0.762 57.091 56.287 0.070 0.000 0.931 97 K CB -1.297 31.239 32.500 0.060 0.000 0.714 97 K HN 0.387 nan 8.250 nan 0.000 0.440 98 L N 1.052 122.340 121.223 0.109 0.000 2.013 98 L HA -0.174 4.166 4.340 0.000 0.000 0.212 98 L C 2.177 179.097 176.870 0.082 0.000 1.073 98 L CA 1.757 56.661 54.840 0.107 0.000 0.753 98 L CB -0.411 41.737 42.059 0.149 0.000 0.890 98 L HN 0.103 nan 8.230 nan 0.000 0.432 99 M N -1.314 118.338 119.600 0.087 0.000 2.175 99 M HA -0.180 4.300 4.480 0.000 0.000 0.264 99 M C 2.262 178.577 176.300 0.025 0.000 1.063 99 M CA 1.472 56.800 55.300 0.047 0.000 1.119 99 M CB -1.111 31.524 32.600 0.058 0.000 1.377 99 M HN 0.422 nan 8.290 nan 0.000 0.415 100 Q N 0.038 119.859 119.800 0.036 0.000 2.084 100 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 100 Q C 2.174 178.184 176.000 0.016 0.000 0.978 100 Q CA 1.128 56.945 55.803 0.023 0.000 0.844 100 Q CB -0.181 28.574 28.738 0.028 0.000 0.898 100 Q HN 0.476 nan 8.270 nan 0.000 0.426 101 L N 0.081 121.317 121.223 0.023 0.000 2.093 101 L HA -0.173 4.167 4.340 0.000 0.000 0.208 101 L C 2.222 179.096 176.870 0.006 0.000 1.085 101 L CA 0.857 55.707 54.840 0.017 0.000 0.755 101 L CB -0.317 41.757 42.059 0.026 0.000 0.904 101 L HN 0.279 nan 8.230 nan 0.000 0.435 102 I N -0.387 120.183 120.570 -0.001 0.000 2.233 102 I HA -0.270 3.900 4.170 0.000 0.000 0.243 102 I C 2.077 178.174 176.117 -0.033 0.000 1.093 102 I CA 1.355 62.639 61.300 -0.027 0.000 1.380 102 I CB -0.045 37.917 38.000 -0.062 0.000 1.067 102 I HN 0.204 nan 8.210 nan 0.000 0.413 103 L N -0.051 121.155 121.223 -0.028 0.000 2.554 103 L HA 0.226 4.566 4.340 0.000 0.000 0.225 103 L C 1.515 178.375 176.870 -0.016 0.000 1.104 103 L CA -0.283 54.540 54.840 -0.029 0.000 0.866 103 L CB -0.602 41.439 42.059 -0.030 0.000 1.047 103 L HN 0.169 nan 8.230 nan 0.000 0.468 104 G N 0.734 109.529 108.800 -0.008 0.000 2.611 104 G HA2 0.156 4.116 3.960 0.000 0.000 0.273 104 G HA3 0.156 4.116 3.960 0.000 0.000 0.273 104 G C -1.616 173.282 174.900 -0.005 0.000 1.305 104 G CA -0.519 44.578 45.100 -0.003 0.000 1.010 104 G HN -0.010 nan 8.290 nan 0.000 0.509 105 P HA 0.041 nan 4.420 nan 0.000 0.245 105 P C 0.140 177.440 177.300 -0.001 0.000 1.212 105 P CA 0.751 63.849 63.100 -0.002 0.000 0.774 105 P CB 0.461 32.160 31.700 -0.001 0.000 0.999 106 Q N 1.083 120.883 119.800 -0.000 0.000 2.831 106 Q HA 0.269 4.609 4.340 0.000 0.000 0.366 106 Q C -2.302 173.699 176.000 0.000 0.000 0.899 106 Q CA -1.755 54.048 55.803 0.001 0.000 0.987 106 Q CB 0.762 29.502 28.738 0.003 0.000 1.382 106 Q HN 0.263 nan 8.270 nan 0.000 0.403 107 P HA -0.056 nan 4.420 nan 0.000 0.263 107 P C -0.272 177.027 177.300 -0.002 0.000 1.195 107 P CA 0.370 63.467 63.100 -0.006 0.000 0.762 107 P CB 1.154 32.847 31.700 -0.012 0.000 0.799 108 S N 2.675 118.376 115.700 0.001 0.000 2.410 108 S HA 0.187 4.657 4.470 0.000 0.000 0.304 108 S C 1.254 175.859 174.600 0.008 0.000 1.095 108 S CA -0.793 57.411 58.200 0.007 0.000 1.089 108 S CB 0.136 63.345 63.200 0.014 0.000 0.968 108 S HN 0.158 nan 8.310 nan 0.000 0.480 109 V N 5.861 125.780 119.914 0.008 0.000 2.515 109 V HA -0.059 4.061 4.120 0.000 0.000 0.250 109 V C 2.589 178.695 176.094 0.020 0.000 1.058 109 V CA 1.697 64.004 62.300 0.011 0.000 1.064 109 V CB -0.712 31.116 31.823 0.009 0.000 0.675 109 V HN 0.774 nan 8.190 nan 0.000 0.461 110 K N 1.740 122.151 120.400 0.020 0.000 2.063 110 K HA -0.119 4.201 4.320 0.000 0.000 0.208 110 K C 2.057 178.677 176.600 0.035 0.000 1.048 110 K CA 1.929 58.231 56.287 0.024 0.000 0.928 110 K CB -0.818 31.694 32.500 0.020 0.000 0.713 110 K HN 0.381 nan 8.250 nan 0.000 0.442 111 A N 0.438 123.280 122.820 0.036 0.000 1.933 111 A HA -0.127 4.193 4.320 0.000 0.000 0.218 111 A C 2.233 179.863 177.584 0.077 0.000 1.175 111 A CA 1.878 53.947 52.037 0.053 0.000 0.628 111 A CB -0.503 18.524 19.000 0.044 0.000 0.814 111 A HN 0.407 nan 8.150 nan 0.000 0.444 112 M N -0.976 118.657 119.600 0.054 0.000 2.117 112 M HA -0.235 4.246 4.480 0.000 0.000 0.262 112 M C 2.502 178.870 176.300 0.112 0.000 1.065 112 M CA 2.045 57.385 55.300 0.067 0.000 1.114 112 M CB -0.410 32.201 32.600 0.018 0.000 1.361 112 M HN 0.663 nan 8.290 nan 0.000 0.408 113 Q N 1.107 120.951 119.800 0.073 0.000 2.096 113 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 113 Q C 1.955 177.994 176.000 0.066 0.000 0.982 113 Q CA 1.471 57.313 55.803 0.065 0.000 0.850 113 Q CB -0.134 28.627 28.738 0.039 0.000 0.901 113 Q HN 0.550 nan 8.270 nan 0.000 0.422 114 L N -0.322 120.939 121.223 0.062 0.000 2.046 114 L HA -0.203 4.138 4.340 0.000 0.000 0.208 114 L C 2.490 179.369 176.870 0.016 0.000 1.077 114 L CA 1.523 56.382 54.840 0.031 0.000 0.747 114 L CB -0.761 41.319 42.059 0.035 0.000 0.896 114 L HN 0.351 nan 8.230 nan 0.000 0.432 115 Y N 0.650 120.934 120.300 -0.027 0.000 2.128 115 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 115 Y C 2.636 178.564 175.900 0.047 0.000 1.154 115 Y CA 1.910 60.004 58.100 -0.010 0.000 1.149 115 Y CB -0.139 38.343 38.460 0.036 0.000 0.976 115 Y HN 0.034 nan 8.280 nan 0.000 0.505 116 M N -0.298 119.448 119.600 0.244 0.000 2.175 116 M HA -0.237 4.243 4.480 0.000 0.000 0.264 116 M C 2.185 178.510 176.300 0.042 0.000 1.063 116 M CA 1.720 57.137 55.300 0.196 0.000 1.119 116 M CB -0.269 32.444 32.600 0.188 0.000 1.377 116 M HN 0.319 nan 8.290 nan 0.000 0.415 117 Q N -0.330 119.462 119.800 -0.014 0.000 2.170 117 Q HA -0.197 4.143 4.340 0.000 0.000 0.203 117 Q C 2.036 177.935 176.000 -0.169 0.000 0.976 117 Q CA 1.146 56.911 55.803 -0.062 0.000 0.858 117 Q CB -0.208 28.501 28.738 -0.048 0.000 0.907 117 Q HN 0.277 nan 8.270 nan 0.000 0.433 118 R N 0.535 120.837 120.500 -0.329 0.000 2.117 118 R HA -0.150 4.190 4.340 0.000 0.000 0.243 118 R C 0.804 176.647 176.300 -0.761 0.000 1.143 118 R CA 1.592 57.314 56.100 -0.629 0.000 0.968 118 R CB -0.222 29.485 30.300 -0.989 0.000 0.863 118 R HN 0.184 nan 8.270 nan 0.000 0.444 119 F N -0.516 119.311 119.950 -0.205 0.000 2.641 119 F HA 0.396 4.923 4.527 0.000 0.000 0.302 119 F C 1.266 177.016 175.800 -0.083 0.000 1.098 119 F CA 0.061 57.969 58.000 -0.153 0.000 1.318 119 F CB 0.413 39.296 39.000 -0.195 0.000 1.035 119 F HN 0.222 nan 8.300 nan 0.000 0.551 120 G N 1.260 110.069 108.800 0.014 0.000 2.323 120 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 120 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 120 G C 0.822 175.750 174.900 0.046 0.000 1.040 120 G CA 0.478 45.589 45.100 0.019 0.000 0.942 120 G HN 0.500 nan 8.290 nan 0.000 0.506 121 L N -1.358 119.904 121.223 0.067 0.000 2.509 121 L HA 0.304 4.645 4.340 0.000 0.000 0.222 121 L C 1.368 178.269 176.870 0.051 0.000 1.123 121 L CA 0.305 55.188 54.840 0.072 0.000 0.856 121 L CB -0.032 42.093 42.059 0.110 0.000 0.985 121 L HN 0.263 nan 8.230 nan 0.000 0.456 122 L N -0.011 121.236 121.223 0.040 0.000 2.282 122 L HA 0.398 4.738 4.340 0.000 0.000 0.288 122 L C -0.366 176.516 176.870 0.020 0.000 1.033 122 L CA -0.131 54.727 54.840 0.030 0.000 0.807 122 L CB 1.600 43.676 42.059 0.029 0.000 1.209 122 L HN -0.126 nan 8.230 nan 0.000 0.423 123 T N 1.153 115.718 114.554 0.018 0.000 2.829 123 T HA 0.354 4.704 4.350 0.000 0.000 0.280 123 T C -0.876 173.830 174.700 0.010 0.000 0.999 123 T CA -0.665 61.443 62.100 0.013 0.000 0.983 123 T CB 1.625 70.500 68.868 0.012 0.000 0.968 123 T HN 0.376 nan 8.240 nan 0.000 0.446 124 D N 2.787 123.192 120.400 0.008 0.000 2.308 124 D HA 0.314 4.954 4.640 0.000 0.000 0.242 124 D C -0.164 176.139 176.300 0.005 0.000 1.059 124 D CA -0.539 53.465 54.000 0.006 0.000 0.830 124 D CB 1.739 42.542 40.800 0.005 0.000 1.161 124 D HN 0.309 nan 8.370 nan 0.000 0.494 125 K N 1.819 122.222 120.400 0.005 0.000 2.110 125 K HA 0.499 4.819 4.320 0.000 0.000 0.263 125 K C -0.294 176.308 176.600 0.003 0.000 0.975 125 K CA -0.753 55.536 56.287 0.004 0.000 0.895 125 K CB 1.535 34.038 32.500 0.004 0.000 1.060 125 K HN 0.018 nan 8.250 nan 0.000 0.448 126 K N 0.983 121.385 120.400 0.003 0.000 2.427 126 K HA 0.347 4.667 4.320 0.000 0.000 0.252 126 K C -1.407 175.194 176.600 0.002 0.000 0.931 126 K CA -0.581 55.708 56.287 0.002 0.000 0.793 126 K CB 2.206 34.707 32.500 0.002 0.000 1.211 126 K HN 0.214 nan 8.250 nan 0.000 0.426 127 V N 4.953 124.868 119.914 0.002 0.000 2.313 127 V HA 0.427 4.547 4.120 0.000 0.000 0.278 127 V C -0.214 175.881 176.094 0.001 0.000 1.017 127 V CA -0.727 61.574 62.300 0.002 0.000 0.823 127 V CB 0.732 32.556 31.823 0.002 0.000 1.010 127 V HN 0.656 nan 8.190 nan 0.000 0.443 128 I N 4.434 125.004 120.570 0.001 0.000 2.428 128 I HA 0.459 4.629 4.170 0.000 0.000 0.289 128 I C 0.291 176.408 176.117 0.001 0.000 1.019 128 I CA 0.085 61.386 61.300 0.001 0.000 1.351 128 I CB 1.247 39.248 38.000 0.001 0.000 1.412 128 I HN 0.642 nan 8.210 nan 0.000 0.513 129 E N 4.080 124.280 120.200 0.001 0.000 2.393 129 E HA 0.663 5.013 4.350 0.000 0.000 0.273 129 E C -0.353 176.247 176.600 0.001 0.000 0.918 129 E CA -0.288 56.112 56.400 0.001 0.000 0.773 129 E CB 2.574 32.274 29.700 0.001 0.000 1.275 129 E HN 0.801 nan 8.360 nan 0.000 0.451 130 G N 2.115 110.915 108.800 0.000 0.000 2.341 130 G HA2 -0.050 3.910 3.960 0.000 0.000 0.196 130 G HA3 -0.050 3.910 3.960 0.000 0.000 0.196 130 G C -1.440 173.460 174.900 0.000 0.000 1.231 130 G CA -0.146 44.954 45.100 0.000 0.000 1.155 130 G HN 0.576 nan 8.290 nan 0.000 0.529 131 D N 0.373 120.773 120.400 0.000 0.000 2.977 131 D HA 0.592 5.232 4.640 0.000 0.000 0.220 131 D C 0.850 177.150 176.300 0.000 0.000 1.267 131 D CA 0.478 54.478 54.000 0.000 0.000 0.884 131 D CB 1.446 42.246 40.800 0.000 0.000 1.667 131 D HN 1.739 nan 8.370 nan 0.000 0.536 132 L N 0.000 121.223 121.223 0.000 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502