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_D DATA FIRST_RESID 59 DATA SEQUENCE HISLNPDLAN EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS DATA SEQUENCE XIGTcHNPHD GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV DATA SEQUENCE NWcMANENST FHcTTSVLVG LAKN 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 0.000 175.307 175.328 -0.034 0.000 0.993 59 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 59 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 60 I N 2.447 122.983 120.570 -0.057 0.000 2.335 60 I HA -0.053 -18.275 4.170 -37.320 0.000 0.251 60 I C 2.696 178.785 176.117 -0.047 0.000 1.129 60 I CA 3.340 64.606 61.300 -0.056 0.000 1.402 60 I CB -1.663 36.290 38.000 -0.078 0.000 1.069 60 I HN 1.203 nan 8.210 nan 0.000 0.424 61 S N 0.033 115.661 115.700 -0.121 0.000 2.419 61 S HA -0.066 -17.988 4.470 -37.320 0.000 0.233 61 S C 1.710 176.438 174.600 0.213 0.000 1.016 61 S CA 1.683 59.869 58.200 -0.024 0.000 0.974 61 S CB -0.678 62.429 63.200 -0.155 0.000 0.786 61 S HN 0.752 nan 8.310 nan 0.000 0.492 62 L N 0.635 121.906 121.223 0.079 0.000 2.640 62 L HA 0.353 -17.698 4.340 -37.320 0.000 0.230 62 L C -0.042 176.858 176.870 0.050 0.000 1.123 62 L CA -0.102 54.778 54.840 0.066 0.000 0.900 62 L CB -0.253 41.785 42.059 -0.035 0.000 1.146 62 L HN 0.218 nan 8.230 nan 0.000 0.484 63 N N 1.017 119.752 118.700 0.058 0.000 2.804 63 N HA 0.195 -17.457 4.740 -37.320 0.000 0.251 63 N C -1.930 173.603 175.510 0.038 0.000 1.250 63 N CA -0.926 52.143 53.050 0.032 0.000 0.820 63 N CB 1.480 39.974 38.487 0.011 0.000 1.156 63 N HN -0.072 nan 8.380 nan 0.000 0.512 64 P HA -0.080 nan 4.420 nan 0.000 0.222 64 P C 0.444 177.720 177.300 -0.040 0.000 1.147 64 P CA 1.049 64.147 63.100 -0.004 0.000 0.790 64 P CB 0.593 32.280 31.700 -0.022 0.000 0.780 65 D N -0.317 120.071 120.400 -0.021 0.000 2.219 65 D HA -0.057 -17.809 4.640 -37.320 0.000 0.205 65 D C 2.009 178.295 176.300 -0.023 0.000 0.970 65 D CA 0.853 54.839 54.000 -0.023 0.000 0.851 65 D CB -0.501 40.290 40.800 -0.015 0.000 0.943 65 D HN 0.260 nan 8.370 nan 0.000 0.488 66 L N 0.023 121.236 121.223 -0.017 0.000 2.307 66 L HA 0.180 -17.871 4.340 -37.320 0.000 0.211 66 L C 1.414 178.272 176.870 -0.020 0.000 1.099 66 L CA -0.034 54.797 54.840 -0.016 0.000 0.816 66 L CB -0.255 41.797 42.059 -0.011 0.000 0.952 66 L HN -0.114 nan 8.230 nan 0.000 0.455 67 A N 0.434 123.240 122.820 -0.024 0.000 2.292 67 A HA 0.086 -17.986 4.320 -37.320 0.000 0.265 67 A C 0.219 177.776 177.584 -0.044 0.000 1.133 67 A CA -0.267 51.754 52.037 -0.027 0.000 0.807 67 A CB -0.090 18.898 19.000 -0.020 0.000 1.102 67 A HN 0.282 nan 8.150 nan 0.000 0.502 68 N N -0.322 118.356 118.700 -0.037 0.000 2.483 68 N HA 0.015 -17.637 4.740 -37.320 0.000 0.264 68 N C 0.789 176.253 175.510 -0.076 0.000 1.197 68 N CA 0.588 53.615 53.050 -0.038 0.000 0.927 68 N CB 0.416 38.895 38.487 -0.013 0.000 1.065 68 N HN 0.601 nan 8.380 nan 0.000 0.461 69 E N 1.803 121.966 120.200 -0.060 0.000 2.106 69 E HA -0.160 -18.202 4.350 -37.320 0.000 0.192 69 E C 0.391 176.953 176.600 -0.064 0.000 0.984 69 E CA 1.005 57.363 56.400 -0.070 0.000 0.806 69 E CB 0.089 29.763 29.700 -0.044 0.000 0.750 69 E HN 0.664 nan 8.360 nan 0.000 0.458 70 D N 0.698 121.076 120.400 -0.037 0.000 2.182 70 D HA -0.192 -17.943 4.640 -37.320 0.000 0.201 70 D C 1.796 178.085 176.300 -0.018 0.000 0.986 70 D CA 1.020 55.009 54.000 -0.017 0.000 0.847 70 D CB -0.133 40.667 40.800 -0.001 0.000 0.942 70 D HN 0.294 nan 8.370 nan 0.000 0.467 71 E N 0.291 120.467 120.200 -0.041 0.000 2.047 71 E HA -0.118 -18.160 4.350 -37.320 0.000 0.191 71 E C 1.913 178.389 176.600 -0.206 0.000 0.987 71 E CA 0.810 57.185 56.400 -0.041 0.000 0.799 71 E CB 0.146 29.844 29.700 -0.003 0.000 0.752 71 E HN 0.004 nan 8.360 nan 0.000 0.449 72 V N 1.876 121.546 119.914 -0.406 0.000 2.667 72 V HA -0.137 -18.409 4.120 -37.320 0.000 0.252 72 V C 1.274 177.290 176.094 -0.130 0.000 1.065 72 V CA 1.428 63.331 62.300 -0.661 0.000 1.083 72 V CB -0.477 31.011 31.823 -0.558 0.000 0.692 72 V HN 0.289 nan 8.190 nan 0.000 0.468 73 N N -0.032 118.635 118.700 -0.056 0.000 2.383 73 N HA 0.053 -17.599 4.740 -37.320 0.000 0.192 73 N C 0.577 176.122 175.510 0.058 0.000 1.141 73 N CA 0.242 53.301 53.050 0.016 0.000 0.851 73 N CB 0.305 38.788 38.487 -0.007 0.000 0.976 73 N HN 0.381 nan 8.380 nan 0.000 0.465 74 S N -0.740 115.022 115.700 0.104 0.000 2.525 74 S HA 0.192 -17.730 4.470 -37.320 0.000 0.290 74 S C 1.388 176.128 174.600 0.234 0.000 1.152 74 S CA -0.698 57.584 58.200 0.137 0.000 1.072 74 S CB 0.724 64.001 63.200 0.128 0.000 1.027 74 S HN 0.304 nan 8.310 nan 0.000 0.500 75 c N 2.590 121.285 118.600 0.158 0.000 2.419 75 c HA -0.005 -17.827 4.570 -37.320 0.000 0.283 75 c C 1.711 175.918 174.090 0.195 0.000 1.373 75 c CA 0.285 56.710 56.329 0.159 0.000 1.781 75 c CB -1.139 41.416 42.510 0.075 0.000 1.886 75 c HN 0.807 nan 8.230 nan 0.000 0.520 76 D N -1.043 119.465 120.400 0.181 0.000 2.349 76 D HA 0.008 -17.744 4.640 -37.320 0.000 0.224 76 D C 0.503 176.930 176.300 0.212 0.000 1.029 76 D CA 0.054 54.153 54.000 0.166 0.000 0.879 76 D CB -0.297 40.582 40.800 0.131 0.000 0.906 76 D HN 0.648 nan 8.370 nan 0.000 0.528 77 Y N 2.136 122.490 120.300 0.091 0.000 2.712 77 Y HA -0.143 -17.986 4.550 -37.322 0.000 0.333 77 Y C 1.807 177.657 175.900 -0.083 0.000 1.225 77 Y CA -0.743 57.348 58.100 -0.016 0.000 1.499 77 Y CB 0.604 38.956 38.460 -0.180 0.000 1.288 77 Y HN 0.087 nan 8.280 nan 0.000 0.575 78 W N 6.761 127.712 121.300 -0.582 0.000 2.350 78 W HA -0.217 -17.945 4.660 -37.314 0.000 0.289 78 W C 1.155 177.461 176.519 -0.354 0.000 1.215 78 W CA 1.443 58.559 57.345 -0.383 0.000 1.236 78 W CB -0.509 28.742 29.460 -0.349 0.000 1.130 78 W HN 0.691 nan 8.180 nan 0.000 0.541 79 R N 0.084 119.649 120.500 -1.557 0.000 2.313 79 R HA -0.008 -18.060 4.340 -37.320 0.000 0.199 79 R C 0.726 176.834 176.300 -0.321 0.000 0.958 79 R CA 0.797 56.178 56.100 -1.199 0.000 1.047 79 R CB -0.982 28.373 30.300 -1.575 0.000 0.955 79 R HN 0.069 nan 8.270 nan 0.000 0.481 80 H N 0.753 119.766 119.070 -0.094 0.000 2.660 80 H HA 0.100 -17.737 4.556 -37.321 0.000 0.310 80 H C 1.193 176.559 175.328 0.064 0.000 1.080 80 H CA -0.798 55.314 56.048 0.106 0.000 1.145 80 H CB 0.056 29.881 29.762 0.106 0.000 1.432 80 H HN 0.447 nan 8.280 nan 0.000 0.542 81 c N -1.248 117.473 118.600 0.201 0.000 2.500 81 c HA 0.507 -17.314 4.570 -37.320 0.000 0.273 81 c C 1.705 175.806 174.090 0.019 0.000 1.428 81 c CA 0.296 56.698 56.329 0.121 0.000 1.766 81 c CB -0.741 41.863 42.510 0.156 0.000 1.817 81 c HN 0.484 nan 8.230 nan 0.000 0.543 82 A N 0.363 123.098 122.820 -0.141 0.000 2.674 82 A HA 0.601 -17.471 4.320 -37.320 0.000 0.286 82 A C -0.173 176.955 177.584 -0.761 0.000 0.980 82 A CA -0.058 51.751 52.037 -0.380 0.000 1.028 82 A CB -0.120 18.727 19.000 -0.255 0.000 1.199 82 A HN 0.309 nan 8.150 nan 0.000 0.499 83 V N 1.413 121.001 119.914 -0.544 0.000 2.432 83 V HA 0.272 -17.999 4.120 -37.320 0.000 0.271 83 V C -0.425 175.490 176.094 -0.298 0.000 1.046 83 V CA -0.155 61.875 62.300 -0.450 0.000 0.945 83 V CB 1.340 33.022 31.823 -0.235 0.000 0.992 83 V HN 0.532 nan 8.190 nan 0.000 0.471 84 D N 3.944 124.162 120.400 -0.303 0.000 2.462 84 D HA 0.632 -17.120 4.640 -37.320 0.000 0.249 84 D C 0.120 176.219 176.300 -0.335 0.000 1.117 84 D CA 0.588 54.414 54.000 -0.290 0.000 0.900 84 D CB 0.784 41.404 40.800 -0.301 0.000 1.039 84 D HN 0.828 nan 8.370 nan 0.000 0.516 85 G N 1.401 110.004 108.800 -0.329 0.000 2.356 85 G HA2 0.159 -18.272 3.960 -37.320 0.000 0.288 85 G HA3 0.159 -18.272 3.960 -37.320 0.000 0.288 85 G C -1.357 173.338 174.900 -0.343 0.000 1.302 85 G CA -1.055 43.815 45.100 -0.385 0.000 0.887 85 G HN 0.175 nan 8.290 nan 0.000 0.521 86 F N 0.790 120.845 119.950 0.175 0.000 2.410 86 F HA 0.542 -17.318 4.527 -37.313 0.000 0.348 86 F C 1.139 176.905 175.800 -0.056 0.000 1.106 86 F CA -0.740 57.260 58.000 0.001 0.000 1.163 86 F CB 1.225 40.173 39.000 -0.087 0.000 1.129 86 F HN 0.157 nan 8.300 nan 0.000 0.516 87 L N 3.465 124.721 121.223 0.054 0.000 2.477 87 L HA -0.004 -18.056 4.340 -37.320 0.000 0.272 87 L C 0.853 177.708 176.870 -0.024 0.000 1.157 87 L CA -0.447 54.358 54.840 -0.058 0.000 0.889 87 L CB 0.366 42.338 42.059 -0.145 0.000 1.158 87 L HN 0.942 nan 8.230 nan 0.000 0.473 88 c N 0.522 119.112 118.600 -0.016 0.000 2.410 88 c HA -0.163 -17.985 4.570 -37.320 0.000 0.281 88 c C 2.793 176.876 174.090 -0.012 0.000 1.318 88 c CA 1.204 57.523 56.329 -0.018 0.000 1.776 88 c CB -0.979 41.542 42.510 0.019 0.000 1.942 88 c HN 1.036 nan 8.230 nan 0.000 0.508 89 S N -1.010 114.687 115.700 -0.005 0.000 2.474 89 S HA -0.126 -18.047 4.470 -37.320 0.000 0.235 89 S C 1.231 175.821 174.600 -0.016 0.000 0.997 89 S CA 1.470 59.667 58.200 -0.004 0.000 0.949 89 S CB -0.747 62.456 63.200 0.004 0.000 0.766 89 S HN 0.712 nan 8.310 nan 0.000 0.517 90 c N 0.343 118.929 118.600 -0.023 0.000 2.791 90 c HA 0.394 -17.427 4.570 -37.320 0.000 0.270 90 c C 1.562 175.625 174.090 -0.044 0.000 1.257 90 c CA -0.655 55.657 56.329 -0.028 0.000 1.699 90 c CB -1.627 40.871 42.510 -0.021 0.000 1.904 90 c HN 0.690 nan 8.230 nan 0.000 0.603 91 c N 0.598 119.169 118.600 -0.048 0.000 2.994 91 c HA 0.496 -17.326 4.570 -37.320 0.000 0.284 91 c C 1.850 175.943 174.090 0.004 0.000 1.404 91 c CA 0.419 56.711 56.329 -0.062 0.000 1.775 91 c CB -1.409 41.003 42.510 -0.164 0.000 2.458 91 c HN 0.770 nan 8.230 nan 0.000 0.593 92 G N 0.708 109.508 108.800 0.000 0.000 2.175 92 G HA2 -0.052 -18.484 3.960 -37.320 0.000 0.244 92 G HA3 -0.052 -18.484 3.960 -37.320 0.000 0.244 92 G C 0.335 175.243 174.900 0.014 0.000 0.982 92 G CA 0.146 45.252 45.100 0.010 0.000 0.641 92 G HN 0.790 nan 8.290 nan 0.000 0.527 93 G N -1.138 107.671 108.800 0.016 0.000 2.971 93 G HA2 0.931 -17.500 3.960 -37.320 0.000 0.235 93 G HA3 0.931 -17.500 3.960 -37.320 0.000 0.235 93 G C 0.180 175.084 174.900 0.007 0.000 1.351 93 G CA 0.868 45.978 45.100 0.017 0.000 1.039 93 G HN 1.414 nan 8.290 nan 0.000 0.563 94 T N -5.002 109.558 114.554 0.011 0.000 2.742 94 T HA 0.437 -17.605 4.350 -37.320 0.000 0.282 94 T C 1.227 175.941 174.700 0.024 0.000 1.025 94 T CA 0.452 62.557 62.100 0.007 0.000 1.020 94 T CB 1.045 69.913 68.868 -0.000 0.000 1.317 94 T HN 0.237 nan 8.240 nan 0.000 0.538 95 T N 1.274 115.846 114.554 0.031 0.000 2.849 95 T HA -0.019 -18.061 4.350 -37.320 0.000 0.270 95 T C 1.567 176.294 174.700 0.045 0.000 1.066 95 T CA 1.976 64.114 62.100 0.063 0.000 1.130 95 T CB -0.649 68.260 68.868 0.069 0.000 0.864 95 T HN 0.960 nan 8.240 nan 0.000 0.481 96 T N -0.472 114.094 114.554 0.020 0.000 3.170 96 T HA 0.285 -17.757 4.350 -37.320 0.000 0.288 96 T C 0.290 174.989 174.700 -0.002 0.000 0.992 96 T CA -0.394 61.709 62.100 0.004 0.000 0.909 96 T CB 0.183 69.046 68.868 -0.010 0.000 1.133 96 T HN 0.385 nan 8.240 nan 0.000 0.530 97 T N -0.592 113.967 114.554 0.008 0.000 2.921 97 T HA 0.582 -17.460 4.350 -37.320 0.000 0.297 97 T C -0.117 174.595 174.700 0.020 0.000 1.013 97 T CA -0.668 61.435 62.100 0.006 0.000 0.990 97 T CB 0.761 69.630 68.868 0.000 0.000 1.023 97 T HN 0.221 nan 8.240 nan 0.000 0.447 98 c N 4.456 123.070 118.600 0.023 0.000 2.652 98 c HA 0.418 -17.404 4.570 -37.320 0.000 0.412 98 c C -1.751 172.362 174.090 0.038 0.000 1.294 98 c CA -0.564 55.791 56.329 0.043 0.000 2.127 98 c CB -0.276 42.259 42.510 0.041 0.000 2.691 98 c HN 0.713 nan 8.230 nan 0.000 0.615 99 P HA 0.101 nan 4.420 nan 0.000 0.267 99 P C -2.459 174.847 177.300 0.009 0.000 1.201 99 P CA -0.452 62.682 63.100 0.057 0.000 0.775 99 P CB -0.250 31.541 31.700 0.152 0.000 0.854 100 P HA -0.005 nan 4.420 nan 0.000 0.262 100 P C 0.959 178.223 177.300 -0.060 0.000 1.182 100 P CA 1.559 64.642 63.100 -0.027 0.000 0.761 100 P CB -0.058 31.628 31.700 -0.024 0.000 0.795 101 G N 1.832 110.598 108.800 -0.058 0.000 2.159 101 G HA2 -0.214 -18.646 3.960 -37.320 0.000 0.256 101 G HA3 -0.214 -18.646 3.960 -37.320 0.000 0.256 101 G C 0.184 175.019 174.900 -0.108 0.000 0.977 101 G CA 0.280 45.334 45.100 -0.077 0.000 0.652 101 G HN 0.814 nan 8.290 nan 0.000 0.531 102 S N -0.567 115.071 115.700 -0.104 0.000 2.537 102 S HA 0.790 -17.132 4.470 -37.320 0.000 0.301 102 S C -0.293 174.296 174.600 -0.018 0.000 1.092 102 S CA 0.085 58.229 58.200 -0.094 0.000 1.048 102 S CB 2.467 65.595 63.200 -0.120 0.000 1.053 102 S HN 0.514 nan 8.310 nan 0.000 0.501 103 T N 4.085 118.643 114.554 0.007 0.000 2.794 103 T HA 0.527 -17.515 4.350 -37.320 0.000 0.280 103 T C -2.739 171.997 174.700 0.061 0.000 0.987 103 T CA -1.309 60.808 62.100 0.028 0.000 0.993 103 T CB 1.222 70.108 68.868 0.031 0.000 0.939 103 T HN 0.456 nan 8.240 nan 0.000 0.449 104 P HA 0.107 nan 4.420 nan 0.000 0.266 104 P C -0.205 177.169 177.300 0.124 0.000 1.195 104 P CA -0.363 62.783 63.100 0.076 0.000 0.768 104 P CB 0.311 32.017 31.700 0.010 0.000 0.838 105 S N 3.270 119.092 115.700 0.203 0.000 2.545 105 S HA 0.287 -17.635 4.470 -37.320 0.000 0.275 105 S C -1.532 173.248 174.600 0.299 0.000 1.299 105 S CA -0.990 57.363 58.200 0.255 0.000 1.048 105 S CB 0.540 63.928 63.200 0.313 0.000 0.938 105 S HN 0.361 nan 8.310 nan 0.000 0.496 106 P HA 0.129 nan 4.420 nan 0.000 0.231 106 P C 0.481 177.942 177.300 0.269 0.000 1.168 106 P CA 0.433 63.662 63.100 0.214 0.000 0.779 106 P CB -0.236 31.555 31.700 0.151 0.000 0.844 107 I N -2.910 117.817 120.570 0.262 0.000 2.910 107 I HA 0.740 -17.482 4.170 -37.320 0.000 0.310 107 I C -0.279 175.794 176.117 -0.073 0.000 1.043 107 I CA -1.177 60.221 61.300 0.164 0.000 1.053 107 I CB 2.341 40.575 38.000 0.391 0.000 1.242 107 I HN -0.169 nan 8.210 nan 0.000 0.452 111 G N 1.620 110.552 108.800 0.220 0.000 2.533 111 G HA2 0.734 -17.698 3.960 -37.320 0.000 0.304 111 G HA3 0.734 -17.698 3.960 -37.320 0.000 0.304 111 G C -1.000 173.996 174.900 0.161 0.000 1.263 111 G CA -0.544 44.714 45.100 0.263 0.000 0.964 111 G HN 0.918 nan 8.290 nan 0.000 0.479 112 T N -1.778 112.867 114.554 0.151 0.000 2.779 112 T HA 0.561 -17.481 4.350 -37.320 0.000 0.280 112 T C -0.404 174.416 174.700 0.200 0.000 0.987 112 T CA -0.586 61.606 62.100 0.153 0.000 0.966 112 T CB 0.470 69.403 68.868 0.109 0.000 0.933 112 T HN 0.568 nan 8.240 nan 0.000 0.442 113 c N 3.838 122.605 118.600 0.277 0.000 2.507 113 c HA 0.600 -17.221 4.570 -37.320 0.000 0.319 113 c C -0.168 174.188 174.090 0.443 0.000 1.208 113 c CA -0.851 55.693 56.329 0.358 0.000 1.619 113 c CB 0.568 43.298 42.510 0.367 0.000 2.230 113 c HN 1.112 nan 8.230 nan 0.000 0.492 114 H N 2.471 121.691 119.070 0.249 0.000 2.620 114 H HA 0.276 -17.561 4.556 -37.321 0.000 0.313 114 H C 0.174 175.464 175.328 -0.063 0.000 1.075 114 H CA 0.483 56.585 56.048 0.091 0.000 1.397 114 H CB 0.490 30.269 29.762 0.028 0.000 1.446 114 H HN 0.647 nan 8.280 nan 0.000 0.493 115 N N 6.512 124.683 118.700 -0.882 0.000 2.408 115 N HA 0.080 -17.572 4.740 -37.320 0.000 0.257 115 N C -1.998 172.887 175.510 -1.042 0.000 1.064 115 N CA -2.064 50.138 53.050 -1.412 0.000 0.952 115 N CB 1.444 39.122 38.487 -1.348 0.000 1.093 115 N HN 0.508 nan 8.380 nan 0.000 0.490 116 P HA -0.040 nan 4.420 nan 0.000 0.237 116 P C 0.472 177.439 177.300 -0.555 0.000 1.178 116 P CA 0.975 63.751 63.100 -0.539 0.000 0.766 116 P CB 0.401 31.806 31.700 -0.492 0.000 0.876 117 H N 0.976 119.841 119.070 -0.342 0.000 2.337 117 H HA -0.005 -17.842 4.556 -37.321 0.000 0.311 117 H C 1.378 176.597 175.328 -0.181 0.000 1.054 117 H CA 1.650 57.571 56.048 -0.211 0.000 1.385 117 H CB -0.527 29.115 29.762 -0.200 0.000 1.437 117 H HN 0.273 nan 8.280 nan 0.000 0.553 118 D N -0.429 119.910 120.400 -0.101 0.000 2.339 118 D HA 0.070 -17.682 4.640 -37.320 0.000 0.217 118 D C 1.543 177.773 176.300 -0.118 0.000 1.050 118 D CA 0.708 54.661 54.000 -0.078 0.000 0.856 118 D CB -0.086 40.696 40.800 -0.029 0.000 0.922 118 D HN 0.465 nan 8.370 nan 0.000 0.518 119 G N 0.276 108.938 108.800 -0.230 0.000 2.155 119 G HA2 -0.338 -18.770 3.960 -37.320 0.000 0.257 119 G HA3 -0.338 -18.770 3.960 -37.320 0.000 0.257 119 G C 0.129 174.930 174.900 -0.165 0.000 0.983 119 G CA 0.553 45.543 45.100 -0.183 0.000 0.676 119 G HN 0.502 nan 8.290 nan 0.000 0.528 120 K N 0.390 120.642 120.400 -0.247 0.000 2.095 120 K HA 0.526 -17.546 4.320 -37.320 0.000 0.252 120 K C -0.637 175.806 176.600 -0.262 0.000 0.977 120 K CA -0.855 55.293 56.287 -0.232 0.000 0.900 120 K CB 1.039 33.350 32.500 -0.315 0.000 1.060 120 K HN 0.097 nan 8.250 nan 0.000 0.449 121 D N 1.010 121.276 120.400 -0.223 0.000 2.163 121 D HA 0.270 -17.482 4.640 -37.320 0.000 0.248 121 D C -0.862 175.296 176.300 -0.238 0.000 1.035 121 D CA -0.078 53.882 54.000 -0.065 0.000 0.872 121 D CB 1.034 41.856 40.800 0.037 0.000 1.183 121 D HN 0.292 nan 8.370 nan 0.000 0.445 122 Y N 0.284 120.654 120.300 0.117 0.000 2.499 122 Y HA 0.280 -17.564 4.550 -37.323 0.000 0.347 122 Y C -0.123 175.844 175.900 0.111 0.000 0.987 122 Y CA -1.205 56.977 58.100 0.136 0.000 1.044 122 Y CB 1.718 40.337 38.460 0.265 0.000 1.245 122 Y HN 0.171 nan 8.280 nan 0.000 0.461 123 L N 4.860 126.202 121.223 0.199 0.000 2.313 123 L HA 0.397 -17.655 4.340 -37.320 0.000 0.282 123 L C -1.106 175.789 176.870 0.041 0.000 1.092 123 L CA -0.080 54.816 54.840 0.094 0.000 0.831 123 L CB -0.277 41.812 42.059 0.050 0.000 1.159 123 L HN 0.347 nan 8.230 nan 0.000 0.442 124 I N 4.107 124.639 120.570 -0.063 0.000 2.404 124 I HA 0.319 -17.902 4.170 -37.320 0.000 0.293 124 I C 0.076 175.929 176.117 -0.440 0.000 0.992 124 I CA -0.347 60.776 61.300 -0.295 0.000 1.149 124 I CB 1.420 39.130 38.000 -0.484 0.000 1.315 124 I HN 0.527 nan 8.210 nan 0.000 0.446 125 S N 6.116 121.587 115.700 -0.382 0.000 2.422 125 S HA 0.405 -17.517 4.470 -37.320 0.000 0.308 125 S C -0.342 174.011 174.600 -0.412 0.000 1.097 125 S CA -0.338 57.660 58.200 -0.336 0.000 1.099 125 S CB 0.173 63.302 63.200 -0.118 0.000 0.976 125 S HN 0.316 nan 8.310 nan 0.000 0.471 126 Y N 3.412 123.596 120.300 -0.193 0.000 2.767 126 Y HA 0.154 -17.707 4.550 -37.352 0.000 0.354 126 Y C 1.235 177.051 175.900 -0.140 0.000 1.292 126 Y CA -0.533 57.499 58.100 -0.113 0.000 1.749 126 Y CB -0.329 38.066 38.460 -0.108 0.000 1.841 126 Y HN 0.604 nan 8.280 nan 0.000 0.454 127 H N 0.986 120.085 119.070 0.049 0.000 2.897 127 H HA 0.017 -17.790 4.556 -37.272 0.000 0.347 127 H C -0.262 175.162 175.328 0.160 0.000 1.068 127 H CA 0.304 56.400 56.048 0.080 0.000 1.426 127 H CB 0.861 30.650 29.762 0.044 0.000 1.410 127 H HN 0.461 nan 8.280 nan 0.000 0.597 128 D N 1.173 121.768 120.400 0.326 0.000 2.332 128 D HA 0.206 -17.546 4.640 -37.320 0.000 0.252 128 D C -0.143 176.305 176.300 0.246 0.000 1.050 128 D CA -0.231 53.970 54.000 0.335 0.000 0.970 128 D CB 1.266 42.339 40.800 0.455 0.000 1.141 128 D HN 0.393 nan 8.370 nan 0.000 0.485 129 c N 0.985 119.693 118.600 0.180 0.000 2.355 129 c HA 0.684 -17.138 4.570 -37.320 0.000 0.332 129 c C 0.153 174.313 174.090 0.117 0.000 1.255 129 c CA -0.610 55.798 56.329 0.132 0.000 1.792 129 c CB 0.154 42.740 42.510 0.127 0.000 2.300 129 c HN 0.562 nan 8.230 nan 0.000 0.515 130 c N 0.670 119.330 118.600 0.101 0.000 3.154 130 c HA 0.894 -16.928 4.570 -37.320 0.000 0.312 130 c C 1.050 175.159 174.090 0.032 0.000 1.349 130 c CA 0.398 56.786 56.329 0.098 0.000 1.518 130 c CB 0.925 43.517 42.510 0.137 0.000 1.934 130 c HN 1.289 nan 8.230 nan 0.000 0.462 131 G N 1.246 110.065 108.800 0.032 0.000 2.141 131 G HA2 -0.167 -18.598 3.960 -37.320 0.000 0.242 131 G HA3 -0.167 -18.598 3.960 -37.320 0.000 0.242 131 G C -0.405 174.457 174.900 -0.063 0.000 0.982 131 G CA 0.359 45.456 45.100 -0.005 0.000 0.662 131 G HN 0.744 nan 8.290 nan 0.000 0.527 132 K N 0.320 120.658 120.400 -0.102 0.000 2.477 132 K HA 0.584 -17.488 4.320 -37.320 0.000 0.255 132 K C 0.675 177.262 176.600 -0.022 0.000 0.952 132 K CA -0.243 55.940 56.287 -0.173 0.000 0.826 132 K CB 1.751 33.929 32.500 -0.536 0.000 1.331 132 K HN 0.251 nan 8.250 nan 0.000 0.437 133 T N -1.059 113.503 114.554 0.013 0.000 2.748 133 T HA 0.294 -17.748 4.350 -37.320 0.000 0.304 133 T C 0.548 175.323 174.700 0.125 0.000 1.041 133 T CA -0.860 61.280 62.100 0.067 0.000 1.033 133 T CB 0.650 69.538 68.868 0.033 0.000 0.995 133 T HN 0.598 nan 8.240 nan 0.000 0.536 134 A N 0.110 122.973 122.820 0.072 0.000 2.548 134 A HA 0.190 -17.881 4.320 -37.320 0.000 0.247 134 A C 1.854 179.256 177.584 -0.304 0.000 1.067 134 A CA -0.147 51.878 52.037 -0.020 0.000 0.757 134 A CB -0.840 18.221 19.000 0.102 0.000 0.996 134 A HN 1.164 nan 8.150 nan 0.000 0.504 135 c N 2.531 120.763 118.600 -0.612 0.000 2.429 135 c HA 0.199 -17.622 4.570 -37.320 0.000 0.277 135 c C 2.244 175.861 174.090 -0.787 0.000 1.262 135 c CA 1.705 57.627 56.329 -0.678 0.000 1.733 135 c CB -1.533 40.499 42.510 -0.797 0.000 2.010 135 c HN 2.144 nan 8.230 nan 0.000 0.483 136 G N 0.238 108.057 108.800 -1.635 0.000 2.179 136 G HA2 -0.235 -18.666 3.960 -37.320 0.000 0.260 136 G HA3 -0.235 -18.666 3.960 -37.320 0.000 0.260 136 G C 0.143 174.731 174.900 -0.521 0.000 0.977 136 G CA 0.512 44.950 45.100 -1.103 0.000 0.641 136 G HN 0.704 nan 8.290 nan 0.000 0.533 137 R N -1.418 118.844 120.500 -0.396 0.000 2.664 137 R HA 0.619 -17.433 4.340 -37.320 0.000 0.286 137 R C 0.912 177.270 176.300 0.097 0.000 0.967 137 R CA -0.013 56.035 56.100 -0.086 0.000 0.933 137 R CB 1.233 31.471 30.300 -0.104 0.000 1.146 137 R HN 0.663 nan 8.270 nan 0.000 0.468 138 c N 1.944 120.603 118.600 0.098 0.000 3.896 138 c HA -0.140 -17.961 4.570 -37.320 0.000 0.300 138 c C 0.516 174.698 174.090 0.153 0.000 1.322 138 c CA 0.395 56.782 56.329 0.096 0.000 2.130 138 c CB -2.365 40.171 42.510 0.043 0.000 1.363 138 c HN 0.779 nan 8.230 nan 0.000 0.642 139 Q N -0.109 119.818 119.800 0.212 0.000 2.297 139 Q HA 0.431 -17.621 4.340 -37.320 0.000 0.267 139 Q C 0.053 176.045 176.000 -0.014 0.000 1.006 139 Q CA 0.322 56.180 55.803 0.091 0.000 0.896 139 Q CB 0.475 29.281 28.738 0.112 0.000 1.186 139 Q HN 0.814 nan 8.270 nan 0.000 0.392 140 c N 3.375 121.920 118.600 -0.091 0.000 2.667 140 c HA 0.494 -17.328 4.570 -37.320 0.000 0.323 140 c C 0.217 174.230 174.090 -0.129 0.000 1.214 140 c CA -0.763 55.516 56.329 -0.084 0.000 1.721 140 c CB 1.405 43.867 42.510 -0.079 0.000 2.275 140 c HN 1.003 nan 8.230 nan 0.000 0.491 141 N N 0.669 119.309 118.700 -0.100 0.000 2.664 141 N HA 0.131 -17.521 4.740 -37.320 0.000 0.287 141 N C -0.568 174.887 175.510 -0.091 0.000 1.869 141 N CA 0.076 53.055 53.050 -0.117 0.000 0.832 141 N CB 0.582 39.007 38.487 -0.104 0.000 1.293 141 N HN 0.900 nan 8.380 nan 0.000 0.498 142 T N -1.306 113.190 114.554 -0.097 0.000 2.909 142 T HA 0.326 -17.716 4.350 -37.320 0.000 0.286 142 T C 0.433 175.079 174.700 -0.091 0.000 1.002 142 T CA -0.367 61.695 62.100 -0.064 0.000 1.074 142 T CB 2.071 70.921 68.868 -0.029 0.000 0.984 142 T HN 0.093 nan 8.240 nan 0.000 0.495 143 Q N 0.741 120.509 119.800 -0.053 0.000 2.055 143 Q HA 0.174 -17.878 4.340 -37.320 0.000 0.226 143 Q C -0.253 175.737 176.000 -0.017 0.000 0.805 143 Q CA -0.213 55.560 55.803 -0.051 0.000 1.072 143 Q CB 0.843 29.556 28.738 -0.041 0.000 1.219 143 Q HN 0.783 nan 8.270 nan 0.000 0.451 144 T N 1.727 116.283 114.554 0.003 0.000 2.793 144 T HA 0.100 -17.942 4.350 -37.320 0.000 0.289 144 T C 0.770 175.494 174.700 0.040 0.000 0.956 144 T CA 0.337 62.456 62.100 0.033 0.000 1.177 144 T CB 0.163 69.069 68.868 0.063 0.000 0.897 144 T HN 0.357 nan 8.240 nan 0.000 0.533 145 R N 0.115 120.637 120.500 0.037 0.000 3.989 145 R HA -0.141 -18.193 4.340 -37.320 0.000 0.377 145 R C 0.298 176.620 176.300 0.038 0.000 1.158 145 R CA 0.708 56.835 56.100 0.044 0.000 1.035 145 R CB -0.840 29.497 30.300 0.062 0.000 1.557 145 R HN 0.640 nan 8.270 nan 0.000 0.551 146 E N 1.690 121.902 120.200 0.019 0.000 2.360 146 E HA 0.128 -17.913 4.350 -37.320 0.000 0.269 146 E C -0.234 176.377 176.600 0.017 0.000 1.022 146 E CA 0.311 56.718 56.400 0.011 0.000 0.887 146 E CB 0.605 30.292 29.700 -0.022 0.000 0.990 146 E HN 0.055 nan 8.360 nan 0.000 0.426 147 R N 3.407 123.918 120.500 0.019 0.000 2.867 147 R HA 0.506 -17.545 4.340 -37.320 0.000 0.268 147 R C -2.324 173.888 176.300 -0.147 0.000 1.014 147 R CA -2.208 53.860 56.100 -0.052 0.000 0.946 147 R CB 0.828 31.098 30.300 -0.050 0.000 1.208 147 R HN 0.402 nan 8.270 nan 0.000 0.477 148 P HA 0.084 nan 4.420 nan 0.000 0.275 148 P C 0.790 177.524 177.300 -0.943 0.000 1.270 148 P CA -0.111 62.533 63.100 -0.760 0.000 0.791 148 P CB 0.339 31.574 31.700 -0.774 0.000 1.089 149 G N -0.583 107.620 108.800 -0.995 0.000 2.559 149 G HA2 -0.227 -18.659 3.960 -37.320 0.000 0.216 149 G HA3 -0.227 -18.659 3.960 -37.320 0.000 0.216 149 G C 0.854 175.718 174.900 -0.059 0.000 1.126 149 G CA 0.491 45.351 45.100 -0.399 0.000 0.778 149 G HN 0.624 nan 8.290 nan 0.000 0.543 150 Y N -0.747 119.534 120.300 -0.032 0.000 2.583 150 Y HA 0.338 -17.495 4.550 -37.306 0.000 0.293 150 Y C 0.960 176.901 175.900 0.069 0.000 1.157 150 Y CA -0.494 57.612 58.100 0.011 0.000 1.315 150 Y CB 0.036 38.488 38.460 -0.013 0.000 1.021 150 Y HN 0.160 nan 8.280 nan 0.000 0.536 151 E N 0.463 120.668 120.200 0.008 0.000 3.167 151 E HA 0.103 -17.939 4.350 -37.320 0.000 0.212 151 E C -0.255 176.441 176.600 0.159 0.000 1.143 151 E CA -0.434 56.046 56.400 0.133 0.000 1.002 151 E CB -0.083 29.672 29.700 0.091 0.000 1.315 151 E HN 0.312 nan 8.360 nan 0.000 0.422 152 F N 0.508 120.476 119.950 0.029 0.000 2.171 152 F HA -0.122 -17.852 4.527 -37.095 0.000 0.300 152 F C 1.221 177.012 175.800 -0.015 0.000 1.090 152 F CA 1.272 59.236 58.000 -0.060 0.000 1.293 152 F CB 0.088 38.962 39.000 -0.211 0.000 1.013 152 F HN 0.329 nan 8.300 nan 0.000 0.486 153 F N -0.403 119.686 119.950 0.233 0.000 2.802 153 F HA 0.046 -17.802 4.527 -37.291 0.000 0.300 153 F C 1.528 177.305 175.800 -0.037 0.000 1.168 153 F CA 0.451 58.465 58.000 0.024 0.000 1.433 153 F CB -0.414 38.573 39.000 -0.023 0.000 1.115 153 F HN -0.101 nan 8.300 nan 0.000 0.582 154 L N -1.170 120.133 121.223 0.133 0.000 2.667 154 L HA 0.109 -17.943 4.340 -37.320 0.000 0.232 154 L C 0.428 177.346 176.870 0.080 0.000 1.138 154 L CA 0.071 54.963 54.840 0.087 0.000 0.921 154 L CB -0.236 41.873 42.059 0.084 0.000 1.180 154 L HN 0.152 nan 8.230 nan 0.000 0.487 155 H N 1.277 120.312 119.070 -0.058 0.000 2.467 155 H HA 0.156 -17.680 4.556 -37.321 0.000 0.326 155 H C -0.079 175.230 175.328 -0.032 0.000 1.094 155 H CA -0.370 55.615 56.048 -0.105 0.000 1.253 155 H CB 1.391 31.028 29.762 -0.209 0.000 1.439 155 H HN 0.154 nan 8.280 nan 0.000 0.479 156 N N 2.890 121.302 118.700 -0.480 0.000 2.235 156 N HA -0.021 -17.673 4.740 -37.320 0.000 0.231 156 N C -0.800 174.380 175.510 -0.550 0.000 1.177 156 N CA -0.381 52.436 53.050 -0.388 0.000 0.874 156 N CB 0.389 38.717 38.487 -0.265 0.000 1.097 156 N HN 0.443 nan 8.380 nan 0.000 0.518 157 D N 0.482 120.329 120.400 -0.921 0.000 2.358 157 D HA 0.081 -17.671 4.640 -37.320 0.000 0.224 157 D C 0.348 176.359 176.300 -0.481 0.000 1.123 157 D CA 0.065 53.721 54.000 -0.573 0.000 0.833 157 D CB 0.829 41.446 40.800 -0.304 0.000 0.946 157 D HN 0.333 nan 8.370 nan 0.000 0.505 158 V N -1.625 117.917 119.914 -0.619 0.000 2.919 158 V HA 0.499 -17.773 4.120 -37.320 0.000 0.316 158 V C -0.006 175.711 176.094 -0.627 0.000 1.077 158 V CA -1.303 60.661 62.300 -0.559 0.000 0.977 158 V CB 2.050 33.485 31.823 -0.646 0.000 1.039 158 V HN -0.220 nan 8.190 nan 0.000 0.441 159 N N 2.016 120.427 118.700 -0.482 0.000 2.399 159 N HA 0.197 -17.455 4.740 -37.320 0.000 0.259 159 N C 0.027 175.334 175.510 -0.338 0.000 1.160 159 N CA -0.255 52.579 53.050 -0.361 0.000 0.946 159 N CB 0.183 38.555 38.487 -0.190 0.000 1.156 159 N HN 0.880 nan 8.380 nan 0.000 0.489 160 W N 2.223 123.461 121.300 -0.104 0.000 2.961 160 W HA 0.062 4.548 4.660 -0.290 0.000 0.240 160 W C 1.322 177.887 176.519 0.077 0.000 1.305 160 W CA -0.380 56.950 57.345 -0.026 0.000 1.465 160 W CB 0.115 29.544 29.460 -0.051 0.000 1.135 160 W HN 0.567 nan 8.180 nan 0.000 0.688 161 c N 0.908 119.658 118.600 0.250 0.000 2.576 161 c HA -0.058 -17.880 4.570 -37.320 0.000 0.267 161 c C 2.665 176.844 174.090 0.149 0.000 1.364 161 c CA 0.292 56.759 56.329 0.229 0.000 1.723 161 c CB -1.789 40.874 42.510 0.254 0.000 1.778 161 c HN 0.517 nan 8.230 nan 0.000 0.572 162 M N 0.352 120.003 119.600 0.084 0.000 2.346 162 M HA -0.053 -17.965 4.480 -37.320 0.000 0.263 162 M C 1.672 178.018 176.300 0.078 0.000 1.064 162 M CA 2.340 57.663 55.300 0.037 0.000 1.083 162 M CB -0.398 32.173 32.600 -0.049 0.000 1.399 162 M HN 0.212 nan 8.290 nan 0.000 0.435 163 A N 0.070 122.968 122.820 0.130 0.000 2.390 163 A HA 0.309 -17.763 4.320 -37.320 0.000 0.232 163 A C -0.045 177.611 177.584 0.120 0.000 1.233 163 A CA -0.481 51.634 52.037 0.130 0.000 0.907 163 A CB -0.344 18.760 19.000 0.172 0.000 0.967 163 A HN 0.498 nan 8.150 nan 0.000 0.512 164 N N 0.027 118.800 118.700 0.122 0.000 2.444 164 N HA 0.202 -17.450 4.740 -37.320 0.000 0.255 164 N C 0.953 176.510 175.510 0.078 0.000 1.255 164 N CA 0.127 53.240 53.050 0.105 0.000 0.933 164 N CB 0.517 39.073 38.487 0.115 0.000 1.143 164 N HN 0.399 nan 8.380 nan 0.000 0.453 165 E N 0.486 120.724 120.200 0.065 0.000 2.097 165 E HA -0.237 -18.278 4.350 -37.320 0.000 0.196 165 E C -0.235 176.391 176.600 0.045 0.000 1.000 165 E CA 1.036 57.465 56.400 0.049 0.000 0.804 165 E CB 0.160 29.883 29.700 0.039 0.000 0.740 165 E HN 0.444 nan 8.360 nan 0.000 0.454 166 N N -0.584 118.145 118.700 0.049 0.000 2.399 166 N HA 0.033 -17.619 4.740 -37.320 0.000 0.280 166 N C -0.318 175.233 175.510 0.069 0.000 1.008 166 N CA 0.077 53.156 53.050 0.048 0.000 0.894 166 N CB 1.699 40.206 38.487 0.033 0.000 1.273 166 N HN 0.029 nan 8.380 nan 0.000 0.486 167 S N 1.022 116.766 115.700 0.072 0.000 2.593 167 S HA 0.026 -17.895 4.470 -37.320 0.000 0.217 167 S C 0.475 175.148 174.600 0.120 0.000 0.966 167 S CA -0.182 58.074 58.200 0.094 0.000 0.914 167 S CB -0.323 62.919 63.200 0.071 0.000 0.776 167 S HN 0.471 nan 8.310 nan 0.000 0.523 168 T N 3.746 118.364 114.554 0.107 0.000 2.867 168 T HA 0.216 -17.826 4.350 -37.320 0.000 0.297 168 T C -0.514 174.299 174.700 0.190 0.000 0.989 168 T CA -0.149 62.030 62.100 0.131 0.000 1.159 168 T CB -0.112 68.807 68.868 0.085 0.000 0.928 168 T HN 0.372 nan 8.240 nan 0.000 0.538 169 F N 3.608 123.619 119.950 0.102 0.000 2.438 169 F HA 0.330 -17.530 4.527 -37.310 0.000 0.356 169 F C 0.914 176.843 175.800 0.216 0.000 1.099 169 F CA -0.646 57.436 58.000 0.137 0.000 1.185 169 F CB 0.732 39.790 39.000 0.096 0.000 1.115 169 F HN 0.719 nan 8.300 nan 0.000 0.526 170 H N 4.959 123.598 119.070 -0.719 0.000 2.368 170 H HA 0.298 -17.540 4.556 -37.323 0.000 0.311 170 H C -0.130 174.727 175.328 -0.785 0.000 1.042 170 H CA 1.186 56.895 56.048 -0.565 0.000 1.377 170 H CB 0.448 30.051 29.762 -0.265 0.000 1.473 170 H HN 0.702 nan 8.280 nan 0.000 0.593 171 c N -1.550 116.509 118.600 -0.902 0.000 3.306 171 c HA 0.702 -17.120 4.570 -37.320 0.000 0.335 171 c C -0.754 173.316 174.090 -0.034 0.000 1.382 171 c CA -0.764 55.284 56.329 -0.468 0.000 1.254 171 c CB 1.361 43.689 42.510 -0.302 0.000 1.555 171 c HN 0.400 nan 8.230 nan 0.000 0.463 172 T N 2.124 116.794 114.554 0.194 0.000 2.829 172 T HA 0.760 -17.282 4.350 -37.320 0.000 0.280 172 T C 0.288 175.082 174.700 0.156 0.000 0.999 172 T CA -0.001 62.254 62.100 0.258 0.000 0.983 172 T CB 1.576 70.592 68.868 0.246 0.000 0.968 172 T HN 1.163 nan 8.240 nan 0.000 0.446 173 T N -0.490 114.176 114.554 0.187 0.000 2.936 173 T HA 0.661 -17.381 4.350 -37.320 0.000 0.282 173 T C -0.226 174.595 174.700 0.202 0.000 1.003 173 T CA -0.846 61.347 62.100 0.155 0.000 1.005 173 T CB 1.214 70.159 68.868 0.128 0.000 1.097 173 T HN 0.311 nan 8.240 nan 0.000 0.532 174 S N 1.025 116.811 115.700 0.144 0.000 2.395 174 S HA 0.432 -17.489 4.470 -37.320 0.000 0.207 174 S C -0.542 173.995 174.600 -0.106 0.000 1.454 174 S CA -0.722 57.484 58.200 0.010 0.000 1.211 174 S CB 0.522 63.891 63.200 0.281 0.000 1.093 174 S HN 0.684 nan 8.310 nan 0.000 0.472 175 V N 3.634 123.466 119.914 -0.137 0.000 2.406 175 V HA 0.309 -17.963 4.120 -37.320 0.000 0.272 175 V C 0.099 176.123 176.094 -0.117 0.000 1.043 175 V CA -0.737 61.520 62.300 -0.071 0.000 0.915 175 V CB 1.036 32.877 31.823 0.030 0.000 0.988 175 V HN 0.680 nan 8.190 nan 0.000 0.466 176 L N 6.438 127.606 121.223 -0.092 0.000 2.315 176 L HA 0.263 -17.789 4.340 -37.320 0.000 0.283 176 L C 0.815 177.683 176.870 -0.002 0.000 1.089 176 L CA 0.789 55.591 54.840 -0.062 0.000 0.833 176 L CB 1.234 43.254 42.059 -0.065 0.000 1.170 176 L HN 0.480 nan 8.230 nan 0.000 0.442 177 V N 4.625 124.552 119.914 0.023 0.000 2.426 177 V HA 0.493 -17.779 4.120 -37.320 0.000 0.242 177 V C 1.191 177.332 176.094 0.078 0.000 1.036 177 V CA 1.093 63.415 62.300 0.037 0.000 1.044 177 V CB -0.635 31.200 31.823 0.021 0.000 0.688 177 V HN 1.025 nan 8.190 nan 0.000 0.462 178 G N -1.335 107.554 108.800 0.148 0.000 2.333 178 G HA2 0.248 -18.184 3.960 -37.320 0.000 0.288 178 G HA3 0.248 -18.184 3.960 -37.320 0.000 0.288 178 G C -1.454 173.575 174.900 0.215 0.000 1.286 178 G CA -0.932 44.286 45.100 0.197 0.000 0.865 178 G HN 0.082 nan 8.290 nan 0.000 0.506 179 L N 1.188 122.442 121.223 0.052 0.000 2.456 179 L HA 0.474 -17.578 4.340 -37.320 0.000 0.272 179 L C 1.581 178.386 176.870 -0.107 0.000 1.189 179 L CA -0.030 54.681 54.840 -0.216 0.000 0.846 179 L CB 0.829 42.742 42.059 -0.243 0.000 1.111 179 L HN 0.969 nan 8.230 nan 0.000 0.475 180 A N 4.004 126.742 122.820 -0.136 0.000 2.587 180 A HA 0.022 -18.050 4.320 -37.320 0.000 0.233 180 A C 0.187 177.739 177.584 -0.052 0.000 1.049 180 A CA 0.097 52.100 52.037 -0.057 0.000 0.754 180 A CB -0.139 18.832 19.000 -0.048 0.000 0.977 180 A HN 0.706 nan 8.150 nan 0.000 0.509 181 K N 1.942 122.327 120.400 -0.025 0.000 2.355 181 K HA 0.190 -17.882 4.320 -37.320 0.000 0.270 181 K C 0.491 177.077 176.600 -0.023 0.000 1.003 181 K CA 0.164 56.438 56.287 -0.021 0.000 0.957 181 K CB 0.433 32.927 32.500 -0.011 0.000 0.939 181 K HN 0.925 nan 8.250 nan 0.000 0.482 182 N N 0.000 118.686 118.700 -0.023 0.000 1.763 182 N HA 0.000 -17.652 4.740 -37.320 0.000 0.220 182 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 182 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667