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 2i0s_1_H DATA FIRST_RESID 59 DATA SEQUENCE HISLNPDLAN EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS DATA SEQUENCE XIGTcHNPHD GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV DATA SEQUENCE NWcMANENST FHcTTSVLVG LA 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 59 H HA 0.000 nan 4.556 nan 0.000 0.296 59 H C 0.000 175.319 175.328 -0.014 0.000 0.993 59 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 59 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 60 I N 3.278 123.687 120.570 -0.267 0.000 2.335 60 I HA -0.226 3.943 4.170 -0.000 0.000 0.251 60 I C 2.179 178.341 176.117 0.074 0.000 1.129 60 I CA 2.350 63.589 61.300 -0.102 0.000 1.402 60 I CB -0.411 37.477 38.000 -0.187 0.000 1.069 60 I HN 0.568 nan 8.210 nan 0.000 0.424 61 S N -0.420 115.440 115.700 0.266 0.000 2.537 61 S HA -0.072 4.398 4.470 -0.000 0.000 0.240 61 S C 1.662 176.439 174.600 0.294 0.000 0.981 61 S CA 0.897 59.227 58.200 0.218 0.000 0.948 61 S CB -0.794 62.458 63.200 0.086 0.000 0.759 61 S HN 0.548 nan 8.310 nan 0.000 0.531 62 L N 0.440 121.770 121.223 0.179 0.000 2.607 62 L HA 0.327 4.667 4.340 -0.000 0.000 0.228 62 L C -0.013 176.911 176.870 0.090 0.000 1.123 62 L CA -0.052 54.856 54.840 0.113 0.000 0.890 62 L CB -0.214 41.849 42.059 0.006 0.000 1.103 62 L HN 0.225 nan 8.230 nan 0.000 0.468 63 N N 0.879 119.640 118.700 0.101 0.000 2.804 63 N HA 0.191 4.930 4.740 -0.000 0.000 0.251 63 N C -1.962 173.587 175.510 0.065 0.000 1.250 63 N CA -0.971 52.114 53.050 0.059 0.000 0.820 63 N CB 1.367 39.872 38.487 0.029 0.000 1.156 63 N HN -0.069 nan 8.380 nan 0.000 0.512 64 P HA -0.077 nan 4.420 nan 0.000 0.220 64 P C 0.424 177.712 177.300 -0.021 0.000 1.148 64 P CA 1.030 64.155 63.100 0.041 0.000 0.803 64 P CB 0.572 32.295 31.700 0.038 0.000 0.782 65 D N -0.255 120.140 120.400 -0.008 0.000 2.264 65 D HA -0.047 4.592 4.640 -0.000 0.000 0.208 65 D C 1.799 178.087 176.300 -0.020 0.000 0.966 65 D CA 0.792 54.782 54.000 -0.018 0.000 0.864 65 D CB -0.413 40.380 40.800 -0.010 0.000 0.933 65 D HN 0.285 nan 8.370 nan 0.000 0.499 66 L N -0.374 120.840 121.223 -0.014 0.000 2.567 66 L HA 0.279 4.618 4.340 -0.000 0.000 0.225 66 L C 1.084 177.940 176.870 -0.024 0.000 1.119 66 L CA -0.273 54.556 54.840 -0.018 0.000 0.871 66 L CB -0.001 42.049 42.059 -0.015 0.000 1.036 66 L HN -0.118 nan 8.230 nan 0.000 0.459 67 A N 0.023 122.825 122.820 -0.030 0.000 2.252 67 A HA 0.265 4.585 4.320 -0.000 0.000 0.305 67 A C 0.161 177.710 177.584 -0.059 0.000 1.097 67 A CA -0.507 51.506 52.037 -0.041 0.000 0.849 67 A CB 0.321 19.294 19.000 -0.046 0.000 1.142 67 A HN 0.171 nan 8.150 nan 0.000 0.499 68 N N 0.173 118.841 118.700 -0.053 0.000 2.447 68 N HA -0.039 4.701 4.740 -0.000 0.000 0.263 68 N C 0.774 176.234 175.510 -0.083 0.000 1.226 68 N CA 0.373 53.392 53.050 -0.051 0.000 0.906 68 N CB 0.608 39.078 38.487 -0.030 0.000 1.060 68 N HN 0.672 nan 8.380 nan 0.000 0.468 69 E N 2.170 122.328 120.200 -0.070 0.000 2.118 69 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 69 E C 0.407 176.958 176.600 -0.081 0.000 0.992 69 E CA 1.227 57.579 56.400 -0.080 0.000 0.804 69 E CB 0.178 29.847 29.700 -0.052 0.000 0.741 69 E HN 0.616 nan 8.360 nan 0.000 0.458 70 D N 0.379 120.748 120.400 -0.052 0.000 2.178 70 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 70 D C 1.739 178.016 176.300 -0.038 0.000 0.980 70 D CA 0.848 54.829 54.000 -0.032 0.000 0.842 70 D CB -0.125 40.669 40.800 -0.010 0.000 0.948 70 D HN 0.287 nan 8.370 nan 0.000 0.472 71 E N 0.291 120.449 120.200 -0.069 0.000 2.046 71 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 71 E C 1.934 178.371 176.600 -0.272 0.000 0.982 71 E CA 0.568 56.924 56.400 -0.073 0.000 0.800 71 E CB 0.265 29.939 29.700 -0.042 0.000 0.756 71 E HN -0.011 nan 8.360 nan 0.000 0.449 72 V N 1.905 121.530 119.914 -0.481 0.000 2.667 72 V HA -0.147 3.972 4.120 -0.000 0.000 0.252 72 V C 1.350 177.309 176.094 -0.226 0.000 1.065 72 V CA 1.369 63.188 62.300 -0.802 0.000 1.083 72 V CB -0.403 31.069 31.823 -0.585 0.000 0.692 72 V HN 0.271 nan 8.190 nan 0.000 0.468 73 N N 0.030 118.671 118.700 -0.098 0.000 2.383 73 N HA 0.052 4.792 4.740 -0.000 0.000 0.192 73 N C 0.580 176.118 175.510 0.047 0.000 1.141 73 N CA 0.249 53.298 53.050 -0.003 0.000 0.851 73 N CB 0.323 38.798 38.487 -0.020 0.000 0.976 73 N HN 0.398 nan 8.380 nan 0.000 0.465 74 S N -0.707 115.047 115.700 0.091 0.000 2.525 74 S HA 0.192 4.662 4.470 -0.000 0.000 0.290 74 S C 1.324 176.060 174.600 0.226 0.000 1.152 74 S CA -0.689 57.589 58.200 0.130 0.000 1.072 74 S CB 0.772 64.045 63.200 0.122 0.000 1.027 74 S HN 0.297 nan 8.310 nan 0.000 0.500 75 c N 2.743 121.437 118.600 0.158 0.000 2.449 75 c HA 0.042 4.612 4.570 -0.000 0.000 0.283 75 c C 1.671 175.881 174.090 0.200 0.000 1.453 75 c CA 0.100 56.527 56.329 0.164 0.000 1.779 75 c CB -1.265 41.293 42.510 0.081 0.000 1.779 75 c HN 0.806 nan 8.230 nan 0.000 0.546 76 D N -0.976 119.541 120.400 0.195 0.000 2.348 76 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 76 D C 0.576 177.023 176.300 0.245 0.000 0.998 76 D CA 0.055 54.168 54.000 0.187 0.000 0.873 76 D CB -0.288 40.606 40.800 0.157 0.000 0.925 76 D HN 0.630 nan 8.370 nan 0.000 0.524 77 Y N 2.200 122.567 120.300 0.112 0.000 2.811 77 Y HA -0.173 4.377 4.550 -0.000 0.000 0.334 77 Y C 1.836 177.704 175.900 -0.054 0.000 1.247 77 Y CA -0.669 57.440 58.100 0.015 0.000 1.526 77 Y CB 0.583 38.952 38.460 -0.151 0.000 1.284 77 Y HN 0.104 nan 8.280 nan 0.000 0.586 78 W N 6.624 127.687 121.300 -0.395 0.000 2.350 78 W HA -0.229 4.431 4.660 0.000 0.000 0.289 78 W C 1.234 177.599 176.519 -0.257 0.000 1.215 78 W CA 1.468 58.656 57.345 -0.263 0.000 1.236 78 W CB -0.556 28.761 29.460 -0.238 0.000 1.130 78 W HN 0.675 nan 8.180 nan 0.000 0.541 79 R N -0.006 119.589 120.500 -1.509 0.000 2.299 79 R HA -0.016 4.324 4.340 -0.000 0.000 0.197 79 R C 0.786 176.858 176.300 -0.380 0.000 0.971 79 R CA 0.906 56.257 56.100 -1.248 0.000 1.030 79 R CB -1.034 28.200 30.300 -1.777 0.000 0.932 79 R HN 0.064 nan 8.270 nan 0.000 0.477 80 H N 0.920 119.906 119.070 -0.139 0.000 2.727 80 H HA 0.101 4.657 4.556 0.000 0.000 0.312 80 H C 1.037 176.425 175.328 0.102 0.000 1.204 80 H CA -0.802 55.296 56.048 0.084 0.000 1.122 80 H CB 0.065 29.885 29.762 0.097 0.000 1.453 80 H HN 0.449 nan 8.280 nan 0.000 0.514 81 c N -1.431 117.313 118.600 0.240 0.000 2.539 81 c HA 0.564 5.134 4.570 -0.000 0.000 0.268 81 c C 1.605 175.728 174.090 0.054 0.000 1.395 81 c CA 0.242 56.665 56.329 0.156 0.000 1.757 81 c CB -0.676 41.942 42.510 0.179 0.000 1.851 81 c HN 0.504 nan 8.230 nan 0.000 0.545 82 A N 0.529 123.292 122.820 -0.095 0.000 2.992 82 A HA 0.613 4.933 4.320 -0.000 0.000 0.263 82 A C -0.379 176.774 177.584 -0.719 0.000 0.928 82 A CA -0.061 51.728 52.037 -0.413 0.000 1.061 82 A CB -0.093 18.650 19.000 -0.428 0.000 1.173 82 A HN 0.306 nan 8.150 nan 0.000 0.482 83 V N 1.277 120.968 119.914 -0.372 0.000 2.383 83 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 83 V C -0.597 175.359 176.094 -0.230 0.000 1.036 83 V CA -0.293 61.838 62.300 -0.282 0.000 0.889 83 V CB 1.468 33.225 31.823 -0.109 0.000 0.985 83 V HN 0.562 nan 8.190 nan 0.000 0.459 84 D N 3.881 124.128 120.400 -0.255 0.000 2.462 84 D HA 0.643 5.282 4.640 -0.000 0.000 0.249 84 D C 0.133 176.248 176.300 -0.309 0.000 1.117 84 D CA 0.665 54.505 54.000 -0.268 0.000 0.900 84 D CB 0.881 41.504 40.800 -0.296 0.000 1.039 84 D HN 0.854 nan 8.370 nan 0.000 0.516 85 G N 1.500 110.117 108.800 -0.304 0.000 2.350 85 G HA2 0.110 4.070 3.960 -0.000 0.000 0.282 85 G HA3 0.110 4.070 3.960 -0.000 0.000 0.282 85 G C -1.321 173.400 174.900 -0.298 0.000 1.314 85 G CA -1.071 43.804 45.100 -0.375 0.000 0.915 85 G HN 0.184 nan 8.290 nan 0.000 0.499 86 F N 0.954 121.013 119.950 0.181 0.000 2.420 86 F HA 0.541 5.068 4.527 0.000 0.000 0.352 86 F C 1.190 176.959 175.800 -0.052 0.000 1.108 86 F CA -0.729 57.276 58.000 0.008 0.000 1.162 86 F CB 1.160 40.116 39.000 -0.074 0.000 1.118 86 F HN 0.184 nan 8.300 nan 0.000 0.510 87 L N 3.516 124.774 121.223 0.059 0.000 2.477 87 L HA -0.024 4.316 4.340 -0.000 0.000 0.272 87 L C 0.900 177.757 176.870 -0.023 0.000 1.157 87 L CA -0.419 54.391 54.840 -0.050 0.000 0.889 87 L CB 0.424 42.400 42.059 -0.139 0.000 1.158 87 L HN 0.942 nan 8.230 nan 0.000 0.473 88 c N 0.463 119.052 118.600 -0.018 0.000 2.410 88 c HA -0.156 4.414 4.570 -0.000 0.000 0.281 88 c C 2.771 176.853 174.090 -0.013 0.000 1.318 88 c CA 1.155 57.471 56.329 -0.022 0.000 1.776 88 c CB -0.994 41.524 42.510 0.014 0.000 1.942 88 c HN 1.034 nan 8.230 nan 0.000 0.508 89 S N -1.041 114.655 115.700 -0.005 0.000 2.507 89 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 89 S C 1.168 175.757 174.600 -0.018 0.000 0.988 89 S CA 1.366 59.563 58.200 -0.005 0.000 0.944 89 S CB -0.728 62.474 63.200 0.005 0.000 0.762 89 S HN 0.712 nan 8.310 nan 0.000 0.526 90 c N 0.284 118.869 118.600 -0.025 0.000 2.791 90 c HA 0.420 4.990 4.570 -0.000 0.000 0.270 90 c C 1.459 175.522 174.090 -0.045 0.000 1.257 90 c CA -0.695 55.617 56.329 -0.029 0.000 1.699 90 c CB -1.639 40.857 42.510 -0.022 0.000 1.904 90 c HN 0.686 nan 8.230 nan 0.000 0.603 91 c N 0.654 119.225 118.600 -0.049 0.000 2.994 91 c HA 0.499 5.069 4.570 -0.000 0.000 0.284 91 c C 1.838 175.929 174.090 0.002 0.000 1.404 91 c CA 0.449 56.739 56.329 -0.064 0.000 1.775 91 c CB -1.374 41.039 42.510 -0.162 0.000 2.458 91 c HN 0.778 nan 8.230 nan 0.000 0.593 92 G N 0.712 109.511 108.800 -0.002 0.000 2.175 92 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.244 92 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.244 92 G C 0.349 175.256 174.900 0.012 0.000 0.982 92 G CA 0.145 45.249 45.100 0.008 0.000 0.641 92 G HN 0.783 nan 8.290 nan 0.000 0.527 93 G N -1.039 107.769 108.800 0.014 0.000 2.828 93 G HA2 0.909 4.869 3.960 -0.000 0.000 0.244 93 G HA3 0.909 4.869 3.960 -0.000 0.000 0.244 93 G C 0.224 175.127 174.900 0.005 0.000 1.365 93 G CA 0.896 46.005 45.100 0.015 0.000 1.041 93 G HN 1.384 nan 8.290 nan 0.000 0.560 94 T N -4.918 109.641 114.554 0.009 0.000 2.773 94 T HA 0.443 4.793 4.350 -0.000 0.000 0.278 94 T C 1.257 175.970 174.700 0.022 0.000 1.011 94 T CA 0.414 62.518 62.100 0.007 0.000 1.014 94 T CB 1.063 69.932 68.868 0.001 0.000 1.293 94 T HN 0.233 nan 8.240 nan 0.000 0.554 95 T N 1.292 115.864 114.554 0.030 0.000 2.849 95 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 95 T C 1.601 176.329 174.700 0.047 0.000 1.066 95 T CA 2.027 64.165 62.100 0.064 0.000 1.130 95 T CB -0.658 68.254 68.868 0.075 0.000 0.864 95 T HN 0.962 nan 8.240 nan 0.000 0.481 96 T N -0.294 114.274 114.554 0.022 0.000 3.200 96 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 96 T C 0.270 174.970 174.700 -0.000 0.000 1.009 96 T CA -0.402 61.702 62.100 0.007 0.000 0.907 96 T CB 0.122 68.987 68.868 -0.005 0.000 1.120 96 T HN 0.388 nan 8.240 nan 0.000 0.534 97 T N -0.626 113.933 114.554 0.009 0.000 2.921 97 T HA 0.566 4.915 4.350 -0.000 0.000 0.297 97 T C -0.102 174.609 174.700 0.019 0.000 1.013 97 T CA -0.666 61.438 62.100 0.006 0.000 0.990 97 T CB 0.660 69.529 68.868 0.001 0.000 1.023 97 T HN 0.222 nan 8.240 nan 0.000 0.447 98 c N 4.693 123.306 118.600 0.022 0.000 2.676 98 c HA 0.401 4.970 4.570 -0.000 0.000 0.416 98 c C -1.745 172.368 174.090 0.038 0.000 1.299 98 c CA -0.546 55.808 56.329 0.041 0.000 2.048 98 c CB -0.321 42.212 42.510 0.040 0.000 2.713 98 c HN 0.710 nan 8.230 nan 0.000 0.624 99 P HA 0.096 nan 4.420 nan 0.000 0.266 99 P C -2.459 174.847 177.300 0.010 0.000 1.193 99 P CA -0.510 62.625 63.100 0.059 0.000 0.770 99 P CB -0.312 31.484 31.700 0.160 0.000 0.836 100 P HA -0.005 nan 4.420 nan 0.000 0.261 100 P C 0.971 178.235 177.300 -0.061 0.000 1.173 100 P CA 1.566 64.649 63.100 -0.028 0.000 0.760 100 P CB -0.089 31.596 31.700 -0.024 0.000 0.783 101 G N 1.786 110.551 108.800 -0.058 0.000 2.159 101 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.256 101 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.256 101 G C 0.152 174.986 174.900 -0.109 0.000 0.977 101 G CA 0.255 45.308 45.100 -0.078 0.000 0.652 101 G HN 0.827 nan 8.290 nan 0.000 0.531 102 S N -0.779 114.861 115.700 -0.100 0.000 2.532 102 S HA 0.818 5.288 4.470 -0.000 0.000 0.301 102 S C -0.389 174.202 174.600 -0.014 0.000 1.083 102 S CA 0.052 58.199 58.200 -0.088 0.000 1.025 102 S CB 2.595 65.727 63.200 -0.114 0.000 1.056 102 S HN 0.546 nan 8.310 nan 0.000 0.494 103 T N 3.822 118.383 114.554 0.011 0.000 2.779 103 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 103 T C -2.787 171.950 174.700 0.061 0.000 0.987 103 T CA -1.307 60.811 62.100 0.030 0.000 0.966 103 T CB 1.344 70.231 68.868 0.033 0.000 0.933 103 T HN 0.443 nan 8.240 nan 0.000 0.442 104 P HA 0.121 nan 4.420 nan 0.000 0.269 104 P C -0.203 177.171 177.300 0.124 0.000 1.209 104 P CA -0.385 62.759 63.100 0.073 0.000 0.776 104 P CB 0.333 32.035 31.700 0.002 0.000 0.876 105 S N 3.206 119.032 115.700 0.209 0.000 2.548 105 S HA 0.265 4.735 4.470 -0.000 0.000 0.277 105 S C -1.543 173.242 174.600 0.308 0.000 1.315 105 S CA -0.933 57.426 58.200 0.266 0.000 1.050 105 S CB 0.439 63.835 63.200 0.327 0.000 0.918 105 S HN 0.362 nan 8.310 nan 0.000 0.497 106 P HA 0.153 nan 4.420 nan 0.000 0.236 106 P C 0.393 177.845 177.300 0.253 0.000 1.177 106 P CA 0.367 63.596 63.100 0.215 0.000 0.773 106 P CB -0.273 31.519 31.700 0.154 0.000 0.878 107 I N -3.158 117.565 120.570 0.255 0.000 3.002 107 I HA 0.755 4.924 4.170 -0.000 0.000 0.310 107 I C -0.389 175.681 176.117 -0.080 0.000 1.087 107 I CA -1.203 60.191 61.300 0.157 0.000 1.017 107 I CB 2.428 40.666 38.000 0.396 0.000 1.226 107 I HN -0.191 nan 8.210 nan 0.000 0.443 111 G N 0.722 109.613 108.800 0.152 0.000 2.321 111 G HA2 0.576 4.535 3.960 -0.000 0.000 0.296 111 G HA3 0.576 4.535 3.960 -0.000 0.000 0.296 111 G C -1.294 173.684 174.900 0.129 0.000 1.287 111 G CA 0.004 45.206 45.100 0.170 0.000 0.846 111 G HN 1.217 nan 8.290 nan 0.000 0.508 112 T N -2.715 111.924 114.554 0.140 0.000 2.885 112 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 112 T C -0.474 174.346 174.700 0.200 0.000 1.019 112 T CA -0.661 61.527 62.100 0.147 0.000 1.010 112 T CB 1.554 70.489 68.868 0.111 0.000 1.022 112 T HN 1.008 nan 8.240 nan 0.000 0.466 113 c N 1.709 120.471 118.600 0.270 0.000 2.712 113 c HA 0.644 5.214 4.570 -0.000 0.000 0.308 113 c C -0.258 174.080 174.090 0.414 0.000 1.201 113 c CA -0.828 55.708 56.329 0.345 0.000 1.554 113 c CB 0.718 43.448 42.510 0.366 0.000 2.117 113 c HN 1.147 nan 8.230 nan 0.000 0.480 114 H N 2.202 121.408 119.070 0.228 0.000 2.580 114 H HA 0.332 4.888 4.556 -0.000 0.000 0.322 114 H C 0.065 175.383 175.328 -0.016 0.000 1.082 114 H CA 0.536 56.632 56.048 0.079 0.000 1.383 114 H CB 0.567 30.335 29.762 0.011 0.000 1.450 114 H HN 0.631 nan 8.280 nan 0.000 0.505 115 N N 6.590 124.751 118.700 -0.898 0.000 2.462 115 N HA 0.134 4.873 4.740 -0.000 0.000 0.242 115 N C -2.118 172.756 175.510 -1.060 0.000 1.010 115 N CA -2.424 49.833 53.050 -1.322 0.000 0.939 115 N CB 1.314 38.815 38.487 -1.643 0.000 1.127 115 N HN 0.482 nan 8.380 nan 0.000 0.509 116 P HA -0.013 nan 4.420 nan 0.000 0.241 116 P C 0.168 177.147 177.300 -0.536 0.000 1.191 116 P CA 0.945 63.753 63.100 -0.487 0.000 0.771 116 P CB 0.302 31.801 31.700 -0.335 0.000 0.929 117 H N 0.628 119.458 119.070 -0.401 0.000 2.448 117 H HA -0.036 4.520 4.556 -0.000 0.000 0.292 117 H C 1.429 176.454 175.328 -0.505 0.000 1.035 117 H CA 1.646 57.490 56.048 -0.339 0.000 1.349 117 H CB -0.109 29.490 29.762 -0.272 0.000 1.425 117 H HN 0.253 nan 8.280 nan 0.000 0.539 118 D N -1.599 118.501 120.400 -0.501 0.000 2.469 118 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 118 D C 1.609 177.734 176.300 -0.292 0.000 1.135 118 D CA 0.523 54.255 54.000 -0.447 0.000 0.834 118 D CB 0.161 40.676 40.800 -0.475 0.000 1.009 118 D HN 0.335 nan 8.370 nan 0.000 0.507 119 G N 0.468 109.060 108.800 -0.347 0.000 2.162 119 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 119 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 119 G C 0.113 174.884 174.900 -0.215 0.000 0.976 119 G CA 0.539 45.505 45.100 -0.224 0.000 0.655 119 G HN 0.511 nan 8.290 nan 0.000 0.533 120 K N 0.192 120.376 120.400 -0.359 0.000 2.211 120 K HA 0.602 4.922 4.320 -0.000 0.000 0.237 120 K C -0.887 175.470 176.600 -0.404 0.000 1.002 120 K CA -0.918 55.170 56.287 -0.332 0.000 0.885 120 K CB 1.247 33.515 32.500 -0.387 0.000 1.136 120 K HN 0.092 nan 8.250 nan 0.000 0.448 121 D N 0.933 121.106 120.400 -0.378 0.000 2.256 121 D HA 0.284 4.923 4.640 -0.000 0.000 0.246 121 D C -1.011 175.057 176.300 -0.387 0.000 1.042 121 D CA -0.235 53.654 54.000 -0.184 0.000 0.841 121 D CB 1.275 42.064 40.800 -0.019 0.000 1.223 121 D HN 0.312 nan 8.370 nan 0.000 0.470 122 Y N 0.416 120.764 120.300 0.081 0.000 2.499 122 Y HA 0.291 4.840 4.550 -0.000 0.000 0.347 122 Y C -0.040 175.916 175.900 0.093 0.000 0.987 122 Y CA -1.217 56.949 58.100 0.111 0.000 1.044 122 Y CB 1.788 40.392 38.460 0.240 0.000 1.245 122 Y HN 0.202 nan 8.280 nan 0.000 0.461 123 L N 4.735 126.070 121.223 0.186 0.000 2.319 123 L HA 0.422 4.761 4.340 -0.000 0.000 0.280 123 L C -1.103 175.788 176.870 0.036 0.000 1.099 123 L CA -0.107 54.785 54.840 0.086 0.000 0.828 123 L CB -0.168 41.918 42.059 0.045 0.000 1.150 123 L HN 0.363 nan 8.230 nan 0.000 0.442 124 I N 3.873 124.396 120.570 -0.079 0.000 2.474 124 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 124 I C -0.122 175.749 176.117 -0.411 0.000 1.005 124 I CA -0.409 60.708 61.300 -0.306 0.000 1.113 124 I CB 1.675 39.350 38.000 -0.542 0.000 1.289 124 I HN 0.549 nan 8.210 nan 0.000 0.436 125 S N 5.494 120.971 115.700 -0.371 0.000 2.456 125 S HA 0.453 4.923 4.470 -0.000 0.000 0.316 125 S C -0.554 173.839 174.600 -0.346 0.000 1.089 125 S CA -0.374 57.638 58.200 -0.314 0.000 1.101 125 S CB 0.474 63.609 63.200 -0.109 0.000 0.995 125 S HN 0.322 nan 8.310 nan 0.000 0.468 126 Y N 3.076 123.262 120.300 -0.191 0.000 2.767 126 Y HA 0.190 4.740 4.550 -0.000 0.000 0.354 126 Y C 1.234 177.059 175.900 -0.125 0.000 1.292 126 Y CA -0.564 57.470 58.100 -0.109 0.000 1.749 126 Y CB -0.333 38.063 38.460 -0.106 0.000 1.841 126 Y HN 0.604 nan 8.280 nan 0.000 0.454 127 H N 0.859 119.969 119.070 0.067 0.000 2.790 127 H HA 0.034 4.590 4.556 -0.001 0.000 0.358 127 H C -0.311 175.115 175.328 0.163 0.000 1.103 127 H CA 0.332 56.433 56.048 0.088 0.000 1.426 127 H CB 0.913 30.706 29.762 0.052 0.000 1.424 127 H HN 0.445 nan 8.280 nan 0.000 0.599 128 D N 0.824 121.425 120.400 0.334 0.000 2.332 128 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 128 D C -0.222 176.223 176.300 0.241 0.000 1.050 128 D CA -0.240 53.961 54.000 0.335 0.000 0.970 128 D CB 1.282 42.355 40.800 0.455 0.000 1.141 128 D HN 0.385 nan 8.370 nan 0.000 0.485 129 c N 0.912 119.613 118.600 0.168 0.000 2.382 129 c HA 0.699 5.269 4.570 -0.000 0.000 0.327 129 c C 0.089 174.243 174.090 0.107 0.000 1.250 129 c CA -0.609 55.794 56.329 0.123 0.000 1.707 129 c CB 0.220 42.800 42.510 0.117 0.000 2.272 129 c HN 0.562 nan 8.230 nan 0.000 0.506 130 c N 0.704 119.363 118.600 0.099 0.000 2.971 130 c HA 0.890 5.459 4.570 -0.000 0.000 0.310 130 c C 1.020 175.131 174.090 0.036 0.000 1.285 130 c CA 0.402 56.790 56.329 0.098 0.000 1.593 130 c CB 0.931 43.523 42.510 0.137 0.000 2.076 130 c HN 1.298 nan 8.230 nan 0.000 0.472 131 G N 1.368 110.189 108.800 0.035 0.000 2.141 131 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.242 131 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.242 131 G C -0.424 174.440 174.900 -0.061 0.000 0.982 131 G CA 0.300 45.399 45.100 -0.002 0.000 0.662 131 G HN 0.745 nan 8.290 nan 0.000 0.527 132 K N 0.366 120.706 120.400 -0.099 0.000 2.477 132 K HA 0.585 4.904 4.320 -0.000 0.000 0.255 132 K C 0.687 177.278 176.600 -0.015 0.000 0.952 132 K CA -0.250 55.935 56.287 -0.169 0.000 0.826 132 K CB 1.736 33.915 32.500 -0.536 0.000 1.331 132 K HN 0.255 nan 8.250 nan 0.000 0.437 133 T N -0.948 113.617 114.554 0.017 0.000 2.748 133 T HA 0.262 4.612 4.350 -0.000 0.000 0.304 133 T C 0.566 175.348 174.700 0.137 0.000 1.041 133 T CA -0.841 61.304 62.100 0.075 0.000 1.033 133 T CB 0.633 69.524 68.868 0.038 0.000 0.995 133 T HN 0.607 nan 8.240 nan 0.000 0.536 134 A N 0.264 123.134 122.820 0.083 0.000 2.566 134 A HA 0.155 4.475 4.320 -0.000 0.000 0.245 134 A C 1.857 179.265 177.584 -0.294 0.000 1.056 134 A CA -0.080 51.951 52.037 -0.010 0.000 0.757 134 A CB -0.854 18.209 19.000 0.106 0.000 0.979 134 A HN 1.186 nan 8.150 nan 0.000 0.508 135 c N 2.491 120.727 118.600 -0.607 0.000 2.429 135 c HA 0.238 4.808 4.570 -0.000 0.000 0.277 135 c C 2.238 175.869 174.090 -0.764 0.000 1.262 135 c CA 1.648 57.583 56.329 -0.657 0.000 1.733 135 c CB -1.503 40.543 42.510 -0.773 0.000 2.010 135 c HN 2.156 nan 8.230 nan 0.000 0.483 136 G N 0.237 108.070 108.800 -1.612 0.000 2.199 136 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 136 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 136 G C 0.157 174.735 174.900 -0.536 0.000 0.982 136 G CA 0.445 44.856 45.100 -1.148 0.000 0.632 136 G HN 0.696 nan 8.290 nan 0.000 0.529 137 R N -1.297 118.970 120.500 -0.389 0.000 2.664 137 R HA 0.610 4.950 4.340 -0.000 0.000 0.286 137 R C 0.894 177.255 176.300 0.102 0.000 0.967 137 R CA -0.037 56.016 56.100 -0.078 0.000 0.933 137 R CB 1.226 31.464 30.300 -0.103 0.000 1.146 137 R HN 0.663 nan 8.270 nan 0.000 0.468 138 c N 1.978 120.636 118.600 0.098 0.000 3.896 138 c HA -0.140 4.430 4.570 -0.000 0.000 0.300 138 c C 0.539 174.718 174.090 0.149 0.000 1.322 138 c CA 0.418 56.805 56.329 0.096 0.000 2.130 138 c CB -2.381 40.154 42.510 0.041 0.000 1.363 138 c HN 0.783 nan 8.230 nan 0.000 0.642 139 Q N -0.056 119.867 119.800 0.205 0.000 2.297 139 Q HA 0.448 4.787 4.340 -0.000 0.000 0.267 139 Q C 0.048 176.041 176.000 -0.013 0.000 1.006 139 Q CA 0.236 56.091 55.803 0.087 0.000 0.896 139 Q CB 0.496 29.294 28.738 0.100 0.000 1.186 139 Q HN 0.809 nan 8.270 nan 0.000 0.392 140 c N 3.460 122.011 118.600 -0.082 0.000 2.562 140 c HA 0.508 5.078 4.570 -0.000 0.000 0.332 140 c C 0.204 174.224 174.090 -0.116 0.000 1.201 140 c CA -0.775 55.510 56.329 -0.072 0.000 1.803 140 c CB 1.421 43.892 42.510 -0.065 0.000 2.328 140 c HN 0.978 nan 8.230 nan 0.000 0.500 141 N N 0.619 119.266 118.700 -0.088 0.000 2.636 141 N HA 0.153 4.892 4.740 -0.000 0.000 0.287 141 N C -0.331 175.129 175.510 -0.083 0.000 1.817 141 N CA -0.039 52.946 53.050 -0.109 0.000 0.842 141 N CB 0.473 38.901 38.487 -0.099 0.000 1.353 141 N HN 0.883 nan 8.380 nan 0.000 0.500 142 T N -1.634 112.873 114.554 -0.078 0.000 2.904 142 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 142 T C 0.452 175.100 174.700 -0.088 0.000 1.018 142 T CA -0.276 61.793 62.100 -0.052 0.000 1.075 142 T CB 1.625 70.489 68.868 -0.007 0.000 0.986 142 T HN 0.073 nan 8.240 nan 0.000 0.523 143 Q N 0.403 120.171 119.800 -0.054 0.000 2.023 143 Q HA 0.171 4.510 4.340 -0.000 0.000 0.221 143 Q C -0.271 175.713 176.000 -0.026 0.000 0.806 143 Q CA -0.192 55.575 55.803 -0.060 0.000 1.052 143 Q CB 0.809 29.518 28.738 -0.049 0.000 1.229 143 Q HN 0.787 nan 8.270 nan 0.000 0.440 144 T N 1.587 116.139 114.554 -0.002 0.000 2.829 144 T HA 0.115 4.465 4.350 -0.000 0.000 0.293 144 T C 0.811 175.531 174.700 0.034 0.000 0.970 144 T CA 0.267 62.384 62.100 0.029 0.000 1.168 144 T CB 0.278 69.185 68.868 0.064 0.000 0.911 144 T HN 0.332 nan 8.240 nan 0.000 0.535 145 R N 0.069 120.589 120.500 0.033 0.000 4.000 145 R HA -0.152 4.187 4.340 -0.000 0.000 0.362 145 R C 0.363 176.680 176.300 0.028 0.000 1.183 145 R CA 0.803 56.926 56.100 0.039 0.000 1.011 145 R CB -0.808 29.528 30.300 0.060 0.000 1.501 145 R HN 0.658 nan 8.270 nan 0.000 0.553 146 E N 1.646 121.848 120.200 0.004 0.000 2.373 146 E HA 0.111 4.461 4.350 -0.000 0.000 0.267 146 E C -0.240 176.361 176.600 0.002 0.000 1.032 146 E CA 0.327 56.722 56.400 -0.009 0.000 0.889 146 E CB 0.603 30.273 29.700 -0.050 0.000 0.984 146 E HN 0.049 nan 8.360 nan 0.000 0.425 147 R N 3.450 123.952 120.500 0.003 0.000 2.867 147 R HA 0.513 4.853 4.340 -0.000 0.000 0.268 147 R C -2.311 173.895 176.300 -0.157 0.000 1.014 147 R CA -2.240 53.820 56.100 -0.067 0.000 0.946 147 R CB 0.835 31.095 30.300 -0.066 0.000 1.208 147 R HN 0.404 nan 8.270 nan 0.000 0.477 148 P HA 0.102 nan 4.420 nan 0.000 0.277 148 P C 0.800 177.521 177.300 -0.965 0.000 1.276 148 P CA -0.157 62.496 63.100 -0.745 0.000 0.788 148 P CB 0.335 31.600 31.700 -0.725 0.000 1.114 149 G N -0.594 107.595 108.800 -1.018 0.000 2.498 149 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.219 149 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.219 149 G C 0.884 175.741 174.900 -0.073 0.000 1.119 149 G CA 0.567 45.405 45.100 -0.437 0.000 0.766 149 G HN 0.628 nan 8.290 nan 0.000 0.552 150 Y N -0.644 119.634 120.300 -0.037 0.000 2.616 150 Y HA 0.338 4.888 4.550 -0.000 0.000 0.296 150 Y C 0.946 176.882 175.900 0.059 0.000 1.154 150 Y CA -0.422 57.683 58.100 0.009 0.000 1.325 150 Y CB 0.021 38.473 38.460 -0.014 0.000 1.007 150 Y HN 0.160 nan 8.280 nan 0.000 0.542 151 E N 0.459 120.629 120.200 -0.049 0.000 3.167 151 E HA 0.095 4.445 4.350 -0.000 0.000 0.212 151 E C -0.216 176.455 176.600 0.118 0.000 1.143 151 E CA -0.412 56.043 56.400 0.091 0.000 1.002 151 E CB -0.113 29.617 29.700 0.051 0.000 1.315 151 E HN 0.330 nan 8.360 nan 0.000 0.422 152 F N 0.363 120.306 119.950 -0.011 0.000 2.171 152 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 152 F C 1.267 177.059 175.800 -0.012 0.000 1.090 152 F CA 1.368 59.310 58.000 -0.096 0.000 1.293 152 F CB 0.066 38.902 39.000 -0.272 0.000 1.013 152 F HN 0.304 nan 8.300 nan 0.000 0.486 153 F N -0.459 119.641 119.950 0.251 0.000 2.802 153 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 153 F C 1.512 177.306 175.800 -0.011 0.000 1.168 153 F CA 0.413 58.454 58.000 0.068 0.000 1.433 153 F CB -0.368 38.642 39.000 0.017 0.000 1.115 153 F HN -0.102 nan 8.300 nan 0.000 0.582 154 L N -1.130 120.181 121.223 0.146 0.000 2.667 154 L HA 0.130 4.470 4.340 -0.000 0.000 0.232 154 L C -0.128 176.783 176.870 0.068 0.000 1.138 154 L CA -0.099 54.795 54.840 0.090 0.000 0.921 154 L CB -0.334 41.773 42.059 0.080 0.000 1.180 154 L HN 0.038 nan 8.230 nan 0.000 0.487 155 H N 0.977 120.003 119.070 -0.073 0.000 2.459 155 H HA 0.246 4.802 4.556 -0.000 0.000 0.332 155 H C 0.429 175.717 175.328 -0.066 0.000 1.094 155 H CA -0.827 55.138 56.048 -0.139 0.000 1.224 155 H CB 1.036 30.638 29.762 -0.267 0.000 1.449 155 H HN 0.047 nan 8.280 nan 0.000 0.484 156 N N 2.199 120.596 118.700 -0.505 0.000 2.238 156 N HA 0.022 4.762 4.740 -0.000 0.000 0.235 156 N C -0.705 174.465 175.510 -0.567 0.000 1.209 156 N CA -0.272 52.533 53.050 -0.407 0.000 0.879 156 N CB 0.383 38.692 38.487 -0.297 0.000 1.136 156 N HN 0.414 nan 8.380 nan 0.000 0.517 157 D N 0.504 120.333 120.400 -0.952 0.000 2.358 157 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 157 D C 0.334 176.325 176.300 -0.515 0.000 1.123 157 D CA 0.062 53.700 54.000 -0.603 0.000 0.833 157 D CB 0.881 41.467 40.800 -0.357 0.000 0.946 157 D HN 0.324 nan 8.370 nan 0.000 0.505 158 V N -2.122 117.404 119.914 -0.646 0.000 2.919 158 V HA 0.404 4.524 4.120 -0.000 0.000 0.316 158 V C 0.038 175.752 176.094 -0.633 0.000 1.077 158 V CA -1.316 60.642 62.300 -0.570 0.000 0.977 158 V CB 2.302 33.731 31.823 -0.658 0.000 1.039 158 V HN -0.080 nan 8.190 nan 0.000 0.441 159 N N 1.392 119.798 118.700 -0.491 0.000 2.415 159 N HA 0.160 4.900 4.740 -0.000 0.000 0.250 159 N C -0.204 175.113 175.510 -0.322 0.000 1.127 159 N CA -0.417 52.422 53.050 -0.352 0.000 0.945 159 N CB 0.433 38.810 38.487 -0.184 0.000 1.196 159 N HN 0.874 nan 8.380 nan 0.000 0.499 160 W N 2.526 123.777 121.300 -0.081 0.000 2.961 160 W HA 0.080 4.739 4.660 -0.000 0.000 0.240 160 W C 1.486 178.063 176.519 0.097 0.000 1.305 160 W CA -0.497 56.848 57.345 0.001 0.000 1.465 160 W CB 0.224 29.670 29.460 -0.024 0.000 1.135 160 W HN 0.613 nan 8.180 nan 0.000 0.688 161 c N 0.960 119.723 118.600 0.272 0.000 2.576 161 c HA -0.061 4.509 4.570 -0.000 0.000 0.267 161 c C 2.676 176.862 174.090 0.160 0.000 1.364 161 c CA 0.292 56.767 56.329 0.243 0.000 1.723 161 c CB -1.795 40.874 42.510 0.265 0.000 1.778 161 c HN 0.518 nan 8.230 nan 0.000 0.572 162 M N 0.338 119.997 119.600 0.098 0.000 2.346 162 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 162 M C 1.644 177.996 176.300 0.085 0.000 1.064 162 M CA 2.350 57.679 55.300 0.048 0.000 1.083 162 M CB -0.387 32.191 32.600 -0.038 0.000 1.399 162 M HN 0.217 nan 8.290 nan 0.000 0.435 163 A N 0.055 122.957 122.820 0.138 0.000 2.390 163 A HA 0.316 4.636 4.320 -0.000 0.000 0.232 163 A C -0.059 177.599 177.584 0.124 0.000 1.233 163 A CA -0.502 51.615 52.037 0.133 0.000 0.907 163 A CB -0.332 18.773 19.000 0.175 0.000 0.967 163 A HN 0.498 nan 8.150 nan 0.000 0.512 164 N N 0.074 118.850 118.700 0.127 0.000 2.399 164 N HA 0.163 4.903 4.740 -0.000 0.000 0.250 164 N C 1.018 176.577 175.510 0.081 0.000 1.272 164 N CA 0.124 53.240 53.050 0.109 0.000 0.928 164 N CB 0.475 39.034 38.487 0.120 0.000 1.158 164 N HN 0.404 nan 8.380 nan 0.000 0.463 165 E N 0.425 120.665 120.200 0.067 0.000 2.097 165 E HA -0.250 4.099 4.350 -0.000 0.000 0.196 165 E C -0.262 176.366 176.600 0.046 0.000 1.000 165 E CA 1.010 57.440 56.400 0.050 0.000 0.804 165 E CB 0.160 29.884 29.700 0.040 0.000 0.740 165 E HN 0.453 nan 8.360 nan 0.000 0.454 166 N N -0.418 118.313 118.700 0.051 0.000 2.399 166 N HA 0.030 4.770 4.740 -0.000 0.000 0.280 166 N C -0.282 175.271 175.510 0.071 0.000 1.008 166 N CA 0.071 53.151 53.050 0.050 0.000 0.894 166 N CB 1.763 40.270 38.487 0.035 0.000 1.273 166 N HN 0.020 nan 8.380 nan 0.000 0.486 167 S N 1.046 116.791 115.700 0.075 0.000 2.631 167 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 167 S C 0.449 175.123 174.600 0.124 0.000 0.958 167 S CA -0.203 58.055 58.200 0.098 0.000 0.920 167 S CB -0.344 62.901 63.200 0.076 0.000 0.776 167 S HN 0.471 nan 8.310 nan 0.000 0.517 168 T N 3.745 118.364 114.554 0.109 0.000 2.867 168 T HA 0.191 4.541 4.350 -0.000 0.000 0.297 168 T C -0.498 174.319 174.700 0.195 0.000 0.989 168 T CA -0.103 62.077 62.100 0.134 0.000 1.159 168 T CB -0.170 68.751 68.868 0.088 0.000 0.928 168 T HN 0.386 nan 8.240 nan 0.000 0.538 169 F N 3.726 123.739 119.950 0.105 0.000 2.445 169 F HA 0.319 4.846 4.527 -0.001 0.000 0.359 169 F C 0.947 176.875 175.800 0.214 0.000 1.101 169 F CA -0.585 57.498 58.000 0.138 0.000 1.177 169 F CB 0.710 39.768 39.000 0.098 0.000 1.110 169 F HN 0.718 nan 8.300 nan 0.000 0.522 170 H N 5.006 123.646 119.070 -0.716 0.000 2.368 170 H HA 0.285 4.840 4.556 -0.001 0.000 0.311 170 H C -0.109 174.766 175.328 -0.755 0.000 1.042 170 H CA 1.158 56.870 56.048 -0.560 0.000 1.377 170 H CB 0.426 30.029 29.762 -0.264 0.000 1.473 170 H HN 0.695 nan 8.280 nan 0.000 0.593 171 c N -1.871 116.174 118.600 -0.925 0.000 3.306 171 c HA 0.673 5.243 4.570 -0.000 0.000 0.335 171 c C -0.239 173.804 174.090 -0.078 0.000 1.382 171 c CA -0.458 55.572 56.329 -0.498 0.000 1.254 171 c CB 1.338 43.658 42.510 -0.315 0.000 1.555 171 c HN 0.481 nan 8.230 nan 0.000 0.463 172 T N -0.171 114.494 114.554 0.185 0.000 2.916 172 T HA 0.857 5.206 4.350 -0.000 0.000 0.292 172 T C -0.525 174.259 174.700 0.141 0.000 1.064 172 T CA 0.270 62.527 62.100 0.260 0.000 1.011 172 T CB 2.053 71.111 68.868 0.318 0.000 1.152 172 T HN 1.347 nan 8.240 nan 0.000 0.510 173 T N 0.316 114.975 114.554 0.175 0.000 2.645 173 T HA 0.643 4.993 4.350 -0.000 0.000 0.300 173 T C -1.664 173.163 174.700 0.212 0.000 1.210 173 T CA -0.488 61.701 62.100 0.147 0.000 1.034 173 T CB 1.271 70.209 68.868 0.116 0.000 1.537 173 T HN 0.521 nan 8.240 nan 0.000 0.492 174 S N 1.268 117.070 115.700 0.171 0.000 2.745 174 S HA 0.528 4.997 4.470 -0.000 0.000 0.283 174 S C -0.903 173.650 174.600 -0.079 0.000 1.170 174 S CA -0.526 57.682 58.200 0.012 0.000 1.119 174 S CB 1.114 64.406 63.200 0.152 0.000 1.035 174 S HN 0.577 nan 8.310 nan 0.000 0.483 175 V N 4.487 124.338 119.914 -0.105 0.000 2.407 175 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 175 V C 0.144 176.176 176.094 -0.104 0.000 1.037 175 V CA -0.790 61.478 62.300 -0.053 0.000 0.900 175 V CB 1.350 33.200 31.823 0.045 0.000 0.983 175 V HN 0.705 nan 8.190 nan 0.000 0.459 176 L N 6.695 127.868 121.223 -0.084 0.000 2.315 176 L HA 0.263 4.602 4.340 -0.000 0.000 0.283 176 L C 0.780 177.650 176.870 0.001 0.000 1.089 176 L CA 0.794 55.600 54.840 -0.055 0.000 0.833 176 L CB 1.287 43.309 42.059 -0.062 0.000 1.170 176 L HN 0.534 nan 8.230 nan 0.000 0.442 177 V N 5.596 125.525 119.914 0.024 0.000 2.374 177 V HA 0.363 4.483 4.120 -0.000 0.000 0.241 177 V C 1.188 177.327 176.094 0.075 0.000 1.034 177 V CA 1.144 63.466 62.300 0.036 0.000 1.037 177 V CB -0.137 31.697 31.823 0.019 0.000 0.682 177 V HN 1.001 nan 8.190 nan 0.000 0.463 178 G N -1.339 107.544 108.800 0.138 0.000 2.323 178 G HA2 0.322 4.282 3.960 -0.000 0.000 0.291 178 G HA3 0.322 4.282 3.960 -0.000 0.000 0.291 178 G C -1.535 173.498 174.900 0.222 0.000 1.278 178 G CA -0.963 44.247 45.100 0.183 0.000 0.860 178 G HN 0.095 nan 8.290 nan 0.000 0.504 179 L N 1.125 122.394 121.223 0.078 0.000 2.485 179 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 179 L C 1.517 178.327 176.870 -0.099 0.000 1.207 179 L CA 0.005 54.740 54.840 -0.174 0.000 0.855 179 L CB 0.731 42.669 42.059 -0.201 0.000 1.114 179 L HN 0.902 nan 8.230 nan 0.000 0.485 180 A N 0.000 122.735 122.820 -0.142 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 180 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486