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 2ok4_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 0.000 175.309 175.328 -0.031 0.000 0.993 59 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 59 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 60 I N 1.208 121.750 120.570 -0.047 0.000 2.493 60 I HA -0.176 3.992 4.170 -0.002 0.000 0.254 60 I C 2.744 178.836 176.117 -0.042 0.000 1.160 60 I CA 2.100 63.374 61.300 -0.044 0.000 1.445 60 I CB -1.172 36.794 38.000 -0.057 0.000 1.086 60 I HN 0.755 nan 8.210 nan 0.000 0.433 61 S N 1.008 116.640 115.700 -0.114 0.000 2.442 61 S HA -0.070 4.398 4.470 -0.002 0.000 0.236 61 S C 1.786 176.470 174.600 0.140 0.000 1.007 61 S CA 0.778 58.920 58.200 -0.097 0.000 0.965 61 S CB -0.588 62.449 63.200 -0.272 0.000 0.773 61 S HN 0.509 nan 8.310 nan 0.000 0.504 62 L N 0.614 121.864 121.223 0.044 0.000 2.607 62 L HA 0.335 4.674 4.340 -0.002 0.000 0.228 62 L C 0.010 176.908 176.870 0.047 0.000 1.123 62 L CA -0.030 54.836 54.840 0.043 0.000 0.890 62 L CB -0.213 41.815 42.059 -0.052 0.000 1.103 62 L HN 0.238 nan 8.230 nan 0.000 0.468 63 N N 0.611 119.344 118.700 0.055 0.000 2.790 63 N HA 0.184 4.922 4.740 -0.002 0.000 0.256 63 N C -1.975 173.558 175.510 0.039 0.000 1.409 63 N CA -0.970 52.099 53.050 0.031 0.000 0.799 63 N CB 1.361 39.853 38.487 0.008 0.000 1.170 63 N HN -0.095 nan 8.380 nan 0.000 0.507 64 P HA -0.115 nan 4.420 nan 0.000 0.218 64 P C 0.501 177.777 177.300 -0.040 0.000 1.148 64 P CA 1.173 64.278 63.100 0.009 0.000 0.822 64 P CB 0.558 32.257 31.700 -0.003 0.000 0.784 65 D N -0.474 119.913 120.400 -0.022 0.000 2.264 65 D HA -0.047 4.591 4.640 -0.002 0.000 0.208 65 D C 1.901 178.187 176.300 -0.025 0.000 0.966 65 D CA 0.796 54.781 54.000 -0.026 0.000 0.864 65 D CB -0.386 40.404 40.800 -0.017 0.000 0.933 65 D HN 0.285 nan 8.370 nan 0.000 0.499 66 L N -0.356 120.856 121.223 -0.019 0.000 2.477 66 L HA 0.259 4.598 4.340 -0.002 0.000 0.220 66 L C 1.310 178.166 176.870 -0.023 0.000 1.106 66 L CA -0.204 54.626 54.840 -0.018 0.000 0.851 66 L CB -0.146 41.906 42.059 -0.012 0.000 0.994 66 L HN -0.124 nan 8.230 nan 0.000 0.462 67 A N 0.355 123.157 122.820 -0.030 0.000 2.249 67 A HA 0.150 4.468 4.320 -0.002 0.000 0.281 67 A C 0.047 177.601 177.584 -0.049 0.000 1.127 67 A CA -0.357 51.658 52.037 -0.036 0.000 0.833 67 A CB -0.048 18.929 19.000 -0.039 0.000 1.140 67 A HN 0.305 nan 8.150 nan 0.000 0.502 68 N N -0.831 117.843 118.700 -0.042 0.000 2.475 68 N HA 0.357 5.096 4.740 -0.002 0.000 0.267 68 N C 1.300 176.766 175.510 -0.074 0.000 1.169 68 N CA 0.599 53.625 53.050 -0.040 0.000 0.947 68 N CB 0.712 39.191 38.487 -0.014 0.000 1.061 68 N HN 0.718 nan 8.380 nan 0.000 0.466 69 E N 2.554 122.717 120.200 -0.061 0.000 2.118 69 E HA -0.245 4.103 4.350 -0.002 0.000 0.195 69 E C 1.142 177.701 176.600 -0.069 0.000 0.992 69 E CA 1.854 58.211 56.400 -0.072 0.000 0.804 69 E CB -0.555 29.117 29.700 -0.046 0.000 0.741 69 E HN 0.739 nan 8.360 nan 0.000 0.458 70 D N -0.323 120.053 120.400 -0.041 0.000 2.178 70 D HA -0.110 4.528 4.640 -0.002 0.000 0.202 70 D C 1.895 178.183 176.300 -0.020 0.000 0.974 70 D CA 1.357 55.345 54.000 -0.021 0.000 0.841 70 D CB -0.207 40.592 40.800 -0.002 0.000 0.953 70 D HN 0.733 nan 8.370 nan 0.000 0.478 71 E N 0.275 120.450 120.200 -0.041 0.000 2.072 71 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 71 E C 1.940 178.422 176.600 -0.197 0.000 0.982 71 E CA 0.560 56.943 56.400 -0.028 0.000 0.803 71 E CB 0.256 29.968 29.700 0.020 0.000 0.755 71 E HN -0.022 nan 8.360 nan 0.000 0.453 72 V N 1.875 121.544 119.914 -0.409 0.000 2.548 72 V HA -0.153 3.966 4.120 -0.002 0.000 0.249 72 V C 1.314 177.302 176.094 -0.177 0.000 1.055 72 V CA 1.412 63.285 62.300 -0.712 0.000 1.065 72 V CB -0.418 31.074 31.823 -0.552 0.000 0.681 72 V HN 0.276 nan 8.190 nan 0.000 0.462 73 N N 0.030 118.685 118.700 -0.075 0.000 2.370 73 N HA 0.054 4.792 4.740 -0.002 0.000 0.198 73 N C 0.550 176.091 175.510 0.052 0.000 1.156 73 N CA 0.236 53.289 53.050 0.004 0.000 0.839 73 N CB 0.295 38.773 38.487 -0.015 0.000 0.989 73 N HN 0.385 nan 8.380 nan 0.000 0.468 74 S N -0.760 115.000 115.700 0.100 0.000 2.541 74 S HA 0.183 4.652 4.470 -0.002 0.000 0.283 74 S C 1.404 176.143 174.600 0.231 0.000 1.196 74 S CA -0.682 57.600 58.200 0.136 0.000 1.062 74 S CB 0.750 64.029 63.200 0.130 0.000 1.009 74 S HN 0.302 nan 8.310 nan 0.000 0.502 75 c N 2.647 121.341 118.600 0.156 0.000 2.419 75 c HA -0.006 4.563 4.570 -0.002 0.000 0.283 75 c C 1.737 175.946 174.090 0.197 0.000 1.373 75 c CA 0.322 56.745 56.329 0.157 0.000 1.781 75 c CB -1.166 41.389 42.510 0.073 0.000 1.886 75 c HN 0.808 nan 8.230 nan 0.000 0.520 76 D N -1.191 119.321 120.400 0.187 0.000 2.355 76 D HA 0.015 4.654 4.640 -0.002 0.000 0.218 76 D C 0.513 176.946 176.300 0.222 0.000 1.004 76 D CA 0.056 54.160 54.000 0.173 0.000 0.880 76 D CB -0.269 40.614 40.800 0.140 0.000 0.911 76 D HN 0.630 nan 8.370 nan 0.000 0.528 77 Y N 2.188 122.547 120.300 0.099 0.000 2.717 77 Y HA -0.158 4.390 4.550 -0.003 0.000 0.330 77 Y C 1.823 177.673 175.900 -0.084 0.000 1.217 77 Y CA -0.684 57.410 58.100 -0.009 0.000 1.506 77 Y CB 0.575 38.924 38.460 -0.185 0.000 1.268 77 Y HN 0.094 nan 8.280 nan 0.000 0.561 78 W N 6.617 127.617 121.300 -0.500 0.000 2.350 78 W HA -0.234 4.424 4.660 -0.003 0.000 0.289 78 W C 1.154 177.499 176.519 -0.289 0.000 1.215 78 W CA 1.516 58.667 57.345 -0.323 0.000 1.236 78 W CB -0.551 28.730 29.460 -0.298 0.000 1.130 78 W HN 0.675 nan 8.180 nan 0.000 0.541 79 R N -0.032 119.544 120.500 -1.540 0.000 2.313 79 R HA -0.004 4.335 4.340 -0.002 0.000 0.199 79 R C 0.840 176.955 176.300 -0.309 0.000 0.958 79 R CA 0.861 56.241 56.100 -1.201 0.000 1.047 79 R CB -0.995 28.334 30.300 -1.618 0.000 0.955 79 R HN 0.082 nan 8.270 nan 0.000 0.481 80 H N 0.724 119.743 119.070 -0.086 0.000 2.660 80 H HA 0.096 4.650 4.556 -0.003 0.000 0.310 80 H C 1.239 176.606 175.328 0.065 0.000 1.080 80 H CA -0.798 55.315 56.048 0.108 0.000 1.145 80 H CB 0.003 29.824 29.762 0.098 0.000 1.432 80 H HN 0.455 nan 8.280 nan 0.000 0.542 81 c N -1.189 117.539 118.600 0.213 0.000 2.500 81 c HA 0.493 5.061 4.570 -0.002 0.000 0.273 81 c C 1.719 175.838 174.090 0.048 0.000 1.428 81 c CA 0.298 56.708 56.329 0.135 0.000 1.766 81 c CB -0.749 41.860 42.510 0.164 0.000 1.817 81 c HN 0.477 nan 8.230 nan 0.000 0.543 82 A N 0.358 123.139 122.820 -0.064 0.000 2.795 82 A HA 0.599 4.918 4.320 -0.002 0.000 0.282 82 A C -0.152 177.004 177.584 -0.712 0.000 0.964 82 A CA -0.065 51.803 52.037 -0.281 0.000 1.045 82 A CB -0.130 18.807 19.000 -0.105 0.000 1.174 82 A HN 0.307 nan 8.150 nan 0.000 0.493 83 V N 1.393 120.955 119.914 -0.586 0.000 2.432 83 V HA 0.254 4.373 4.120 -0.002 0.000 0.271 83 V C -0.377 175.522 176.094 -0.325 0.000 1.046 83 V CA -0.075 61.910 62.300 -0.526 0.000 0.945 83 V CB 1.302 32.938 31.823 -0.313 0.000 0.992 83 V HN 0.532 nan 8.190 nan 0.000 0.471 84 D N 3.919 124.127 120.400 -0.320 0.000 2.462 84 D HA 0.629 5.268 4.640 -0.002 0.000 0.249 84 D C 0.130 176.229 176.300 -0.336 0.000 1.117 84 D CA 0.552 54.374 54.000 -0.295 0.000 0.900 84 D CB 0.749 41.369 40.800 -0.300 0.000 1.039 84 D HN 0.795 nan 8.370 nan 0.000 0.516 85 G N 1.212 109.817 108.800 -0.325 0.000 2.333 85 G HA2 0.211 4.169 3.960 -0.002 0.000 0.288 85 G HA3 0.211 4.169 3.960 -0.002 0.000 0.288 85 G C -1.484 173.211 174.900 -0.342 0.000 1.286 85 G CA -0.984 43.910 45.100 -0.343 0.000 0.865 85 G HN 0.157 nan 8.290 nan 0.000 0.506 86 F N 0.907 120.953 119.950 0.160 0.000 2.410 86 F HA 0.558 5.084 4.527 -0.002 0.000 0.349 86 F C 0.980 176.735 175.800 -0.074 0.000 1.117 86 F CA -0.798 57.194 58.000 -0.013 0.000 1.104 86 F CB 1.502 40.446 39.000 -0.093 0.000 1.122 86 F HN 0.145 nan 8.300 nan 0.000 0.483 87 L N 3.364 124.614 121.223 0.046 0.000 2.477 87 L HA -0.020 4.318 4.340 -0.002 0.000 0.272 87 L C 0.884 177.734 176.870 -0.034 0.000 1.157 87 L CA -0.398 54.402 54.840 -0.066 0.000 0.889 87 L CB 0.321 42.286 42.059 -0.156 0.000 1.158 87 L HN 0.940 nan 8.230 nan 0.000 0.473 88 c N 0.558 119.142 118.600 -0.027 0.000 2.410 88 c HA -0.162 4.407 4.570 -0.002 0.000 0.281 88 c C 2.805 176.883 174.090 -0.021 0.000 1.318 88 c CA 1.190 57.501 56.329 -0.030 0.000 1.776 88 c CB -0.969 41.547 42.510 0.010 0.000 1.942 88 c HN 1.044 nan 8.230 nan 0.000 0.508 89 S N -0.865 114.827 115.700 -0.014 0.000 2.469 89 S HA -0.137 4.331 4.470 -0.002 0.000 0.238 89 S C 1.199 175.785 174.600 -0.024 0.000 0.998 89 S CA 1.552 59.744 58.200 -0.014 0.000 0.957 89 S CB -0.762 62.434 63.200 -0.007 0.000 0.764 89 S HN 0.718 nan 8.310 nan 0.000 0.514 90 c N 0.271 118.852 118.600 -0.032 0.000 2.791 90 c HA 0.422 4.991 4.570 -0.002 0.000 0.270 90 c C 1.463 175.522 174.090 -0.052 0.000 1.257 90 c CA -0.734 55.574 56.329 -0.035 0.000 1.699 90 c CB -1.640 40.854 42.510 -0.028 0.000 1.904 90 c HN 0.685 nan 8.230 nan 0.000 0.603 91 c N 0.667 119.233 118.600 -0.056 0.000 2.994 91 c HA 0.506 5.074 4.570 -0.002 0.000 0.284 91 c C 1.844 175.932 174.090 -0.004 0.000 1.404 91 c CA 0.415 56.702 56.329 -0.071 0.000 1.775 91 c CB -1.376 41.029 42.510 -0.175 0.000 2.458 91 c HN 0.773 nan 8.230 nan 0.000 0.593 92 G N 0.771 109.568 108.800 -0.006 0.000 2.175 92 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.244 92 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.244 92 G C 0.354 175.261 174.900 0.011 0.000 0.982 92 G CA 0.189 45.292 45.100 0.005 0.000 0.641 92 G HN 0.791 nan 8.290 nan 0.000 0.527 93 G N -1.110 107.697 108.800 0.011 0.000 2.857 93 G HA2 0.920 4.879 3.960 -0.002 0.000 0.217 93 G HA3 0.920 4.879 3.960 -0.002 0.000 0.217 93 G C 0.205 175.106 174.900 0.002 0.000 1.357 93 G CA 0.898 46.005 45.100 0.012 0.000 1.033 93 G HN 1.415 nan 8.290 nan 0.000 0.571 94 T N -4.960 109.597 114.554 0.006 0.000 2.742 94 T HA 0.438 4.787 4.350 -0.002 0.000 0.282 94 T C 1.263 175.975 174.700 0.019 0.000 1.025 94 T CA 0.468 62.570 62.100 0.003 0.000 1.020 94 T CB 1.037 69.903 68.868 -0.004 0.000 1.317 94 T HN 0.245 nan 8.240 nan 0.000 0.538 95 T N 1.320 115.889 114.554 0.026 0.000 2.778 95 T HA -0.051 4.298 4.350 -0.002 0.000 0.269 95 T C 1.592 176.319 174.700 0.045 0.000 1.050 95 T CA 2.098 64.235 62.100 0.062 0.000 1.137 95 T CB -0.685 68.223 68.868 0.066 0.000 0.860 95 T HN 0.971 nan 8.240 nan 0.000 0.468 96 T N -0.458 114.106 114.554 0.018 0.000 3.170 96 T HA 0.305 4.653 4.350 -0.002 0.000 0.288 96 T C 0.261 174.958 174.700 -0.005 0.000 0.992 96 T CA -0.369 61.732 62.100 0.001 0.000 0.909 96 T CB 0.176 69.036 68.868 -0.013 0.000 1.133 96 T HN 0.404 nan 8.240 nan 0.000 0.530 97 T N -0.693 113.864 114.554 0.006 0.000 2.916 97 T HA 0.577 4.925 4.350 -0.002 0.000 0.298 97 T C -0.180 174.531 174.700 0.018 0.000 1.031 97 T CA -0.682 61.420 62.100 0.004 0.000 0.993 97 T CB 0.820 69.687 68.868 -0.001 0.000 1.045 97 T HN 0.217 nan 8.240 nan 0.000 0.454 98 c N 4.391 123.004 118.600 0.022 0.000 2.644 98 c HA 0.430 4.999 4.570 -0.002 0.000 0.417 98 c C -1.758 172.354 174.090 0.038 0.000 1.304 98 c CA -0.578 55.776 56.329 0.042 0.000 2.035 98 c CB -0.330 42.205 42.510 0.042 0.000 2.673 98 c HN 0.714 nan 8.230 nan 0.000 0.602 99 P HA 0.099 nan 4.420 nan 0.000 0.267 99 P C -2.464 174.841 177.300 0.010 0.000 1.201 99 P CA -0.525 62.609 63.100 0.057 0.000 0.775 99 P CB -0.314 31.477 31.700 0.152 0.000 0.854 100 P HA 0.007 nan 4.420 nan 0.000 0.262 100 P C 0.972 178.236 177.300 -0.059 0.000 1.182 100 P CA 1.496 64.580 63.100 -0.027 0.000 0.761 100 P CB -0.042 31.643 31.700 -0.024 0.000 0.795 101 G N 1.741 110.507 108.800 -0.056 0.000 2.162 101 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 101 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 101 G C 0.186 175.022 174.900 -0.106 0.000 0.976 101 G CA 0.315 45.370 45.100 -0.075 0.000 0.655 101 G HN 0.816 nan 8.290 nan 0.000 0.533 102 S N -0.658 114.982 115.700 -0.100 0.000 2.537 102 S HA 0.796 5.265 4.470 -0.002 0.000 0.301 102 S C -0.315 174.277 174.600 -0.014 0.000 1.092 102 S CA 0.062 58.210 58.200 -0.087 0.000 1.048 102 S CB 2.481 65.615 63.200 -0.109 0.000 1.053 102 S HN 0.527 nan 8.310 nan 0.000 0.501 103 T N 3.913 118.473 114.554 0.010 0.000 2.779 103 T HA 0.529 4.878 4.350 -0.002 0.000 0.280 103 T C -2.777 171.961 174.700 0.064 0.000 0.987 103 T CA -1.331 60.788 62.100 0.031 0.000 0.966 103 T CB 1.251 70.139 68.868 0.033 0.000 0.933 103 T HN 0.449 nan 8.240 nan 0.000 0.442 104 P HA 0.107 nan 4.420 nan 0.000 0.266 104 P C -0.183 177.195 177.300 0.129 0.000 1.195 104 P CA -0.345 62.804 63.100 0.082 0.000 0.768 104 P CB 0.308 32.021 31.700 0.021 0.000 0.838 105 S N 3.227 119.052 115.700 0.208 0.000 2.545 105 S HA 0.308 4.777 4.470 -0.002 0.000 0.275 105 S C -1.604 173.181 174.600 0.308 0.000 1.299 105 S CA -1.056 57.297 58.200 0.256 0.000 1.048 105 S CB 0.582 63.965 63.200 0.304 0.000 0.938 105 S HN 0.344 nan 8.310 nan 0.000 0.496 106 P HA 0.154 nan 4.420 nan 0.000 0.236 106 P C 0.362 177.808 177.300 0.242 0.000 1.177 106 P CA 0.378 63.606 63.100 0.213 0.000 0.773 106 P CB -0.315 31.477 31.700 0.153 0.000 0.878 107 I N -3.516 117.192 120.570 0.230 0.000 3.108 107 I HA 0.763 4.932 4.170 -0.002 0.000 0.312 107 I C -0.456 175.558 176.117 -0.173 0.000 1.095 107 I CA -1.239 60.125 61.300 0.108 0.000 1.000 107 I CB 2.410 40.622 38.000 0.353 0.000 1.229 107 I HN -0.202 nan 8.210 nan 0.000 0.454 111 G N 2.634 111.523 108.800 0.149 0.000 2.498 111 G HA2 0.754 4.712 3.960 -0.002 0.000 0.312 111 G HA3 0.754 4.712 3.960 -0.002 0.000 0.312 111 G C -1.229 173.749 174.900 0.129 0.000 1.230 111 G CA -0.455 44.771 45.100 0.210 0.000 0.968 111 G HN 0.415 nan 8.290 nan 0.000 0.481 112 T N 0.295 114.932 114.554 0.137 0.000 2.772 112 T HA 0.475 4.824 4.350 -0.002 0.000 0.288 112 T C -0.568 174.246 174.700 0.190 0.000 0.994 112 T CA -0.166 62.018 62.100 0.140 0.000 0.951 112 T CB 0.521 69.450 68.868 0.102 0.000 0.933 112 T HN 0.580 nan 8.240 nan 0.000 0.447 113 c N 2.687 121.448 118.600 0.267 0.000 2.507 113 c HA 0.534 5.102 4.570 -0.002 0.000 0.319 113 c C 0.116 174.474 174.090 0.447 0.000 1.208 113 c CA -0.999 55.542 56.329 0.354 0.000 1.619 113 c CB 0.496 43.224 42.510 0.364 0.000 2.230 113 c HN 0.982 nan 8.230 nan 0.000 0.492 114 H N 2.248 121.471 119.070 0.255 0.000 2.527 114 H HA 0.330 4.885 4.556 -0.002 0.000 0.321 114 H C 0.045 175.358 175.328 -0.024 0.000 1.087 114 H CA 0.376 56.484 56.048 0.101 0.000 1.337 114 H CB 0.543 30.323 29.762 0.030 0.000 1.440 114 H HN 0.635 nan 8.280 nan 0.000 0.490 115 N N 6.589 124.756 118.700 -0.887 0.000 2.420 115 N HA 0.117 4.855 4.740 -0.002 0.000 0.249 115 N C -2.007 172.879 175.510 -1.041 0.000 1.033 115 N CA -2.351 49.883 53.050 -1.360 0.000 0.944 115 N CB 1.316 38.869 38.487 -1.556 0.000 1.113 115 N HN 0.488 nan 8.380 nan 0.000 0.502 116 P HA -0.077 nan 4.420 nan 0.000 0.229 116 P C 0.683 177.715 177.300 -0.447 0.000 1.160 116 P CA 1.083 63.900 63.100 -0.472 0.000 0.777 116 P CB 0.326 31.811 31.700 -0.359 0.000 0.814 117 H N 0.982 119.850 119.070 -0.336 0.000 2.343 117 H HA -0.052 4.503 4.556 -0.002 0.000 0.303 117 H C 1.309 176.524 175.328 -0.187 0.000 1.068 117 H CA 1.880 57.800 56.048 -0.214 0.000 1.359 117 H CB -0.305 29.335 29.762 -0.203 0.000 1.402 117 H HN 0.333 nan 8.280 nan 0.000 0.515 118 D N -1.335 118.986 120.400 -0.132 0.000 2.433 118 D HA 0.091 4.729 4.640 -0.002 0.000 0.211 118 D C 1.517 177.744 176.300 -0.122 0.000 1.114 118 D CA 0.581 54.524 54.000 -0.095 0.000 0.837 118 D CB 0.222 40.988 40.800 -0.056 0.000 0.984 118 D HN 0.389 nan 8.370 nan 0.000 0.505 119 G N 0.496 109.163 108.800 -0.222 0.000 2.148 119 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.254 119 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.254 119 G C 0.107 174.955 174.900 -0.087 0.000 0.981 119 G CA 0.523 45.546 45.100 -0.128 0.000 0.670 119 G HN 0.504 nan 8.290 nan 0.000 0.528 120 K N 0.197 120.459 120.400 -0.229 0.000 2.238 120 K HA 0.579 4.897 4.320 -0.002 0.000 0.239 120 K C -0.962 175.480 176.600 -0.264 0.000 0.987 120 K CA -0.961 55.194 56.287 -0.220 0.000 0.857 120 K CB 1.229 33.542 32.500 -0.313 0.000 1.154 120 K HN 0.065 nan 8.250 nan 0.000 0.439 121 D N 1.036 121.285 120.400 -0.252 0.000 2.192 121 D HA 0.287 4.925 4.640 -0.002 0.000 0.246 121 D C -0.964 175.172 176.300 -0.273 0.000 1.042 121 D CA -0.139 53.811 54.000 -0.084 0.000 0.847 121 D CB 1.103 41.921 40.800 0.030 0.000 1.186 121 D HN 0.301 nan 8.370 nan 0.000 0.461 122 Y N 0.254 120.630 120.300 0.126 0.000 2.462 122 Y HA 0.349 4.898 4.550 -0.003 0.000 0.346 122 Y C 0.232 176.199 175.900 0.113 0.000 0.976 122 Y CA -0.966 57.218 58.100 0.140 0.000 1.044 122 Y CB 1.732 40.350 38.460 0.263 0.000 1.230 122 Y HN 0.110 nan 8.280 nan 0.000 0.455 123 L N 4.773 126.116 121.223 0.200 0.000 2.360 123 L HA 0.268 4.606 4.340 -0.002 0.000 0.276 123 L C -0.802 176.095 176.870 0.044 0.000 1.121 123 L CA -0.109 54.788 54.840 0.096 0.000 0.845 123 L CB 0.179 42.268 42.059 0.050 0.000 1.143 123 L HN 0.417 nan 8.230 nan 0.000 0.452 124 I N 2.643 123.177 120.570 -0.060 0.000 2.433 124 I HA 0.241 4.410 4.170 -0.002 0.000 0.292 124 I C 0.073 175.951 176.117 -0.399 0.000 1.001 124 I CA -0.230 60.907 61.300 -0.271 0.000 1.119 124 I CB 1.715 39.452 38.000 -0.439 0.000 1.289 124 I HN 0.414 nan 8.210 nan 0.000 0.438 125 S N 5.832 121.312 115.700 -0.367 0.000 2.433 125 S HA 0.478 4.946 4.470 -0.002 0.000 0.310 125 S C -0.817 173.559 174.600 -0.374 0.000 1.097 125 S CA -0.330 57.682 58.200 -0.312 0.000 1.103 125 S CB 0.161 63.307 63.200 -0.089 0.000 0.992 125 S HN 0.344 nan 8.310 nan 0.000 0.469 126 Y N 5.269 125.468 120.300 -0.169 0.000 2.821 126 Y HA 0.252 4.801 4.550 -0.002 0.000 0.331 126 Y C 1.173 176.988 175.900 -0.142 0.000 1.251 126 Y CA -0.687 57.354 58.100 -0.099 0.000 1.494 126 Y CB -0.008 38.397 38.460 -0.091 0.000 1.493 126 Y HN 0.605 nan 8.280 nan 0.000 0.496 127 H N 1.281 120.388 119.070 0.063 0.000 2.707 127 H HA 0.064 4.619 4.556 -0.002 0.000 0.359 127 H C -0.398 175.029 175.328 0.166 0.000 1.113 127 H CA 0.137 56.236 56.048 0.085 0.000 1.422 127 H CB 1.018 30.808 29.762 0.046 0.000 1.443 127 H HN 0.496 nan 8.280 nan 0.000 0.591 128 D N 0.964 121.558 120.400 0.324 0.000 2.332 128 D HA 0.214 4.852 4.640 -0.002 0.000 0.252 128 D C -0.212 176.232 176.300 0.240 0.000 1.050 128 D CA -0.240 53.958 54.000 0.330 0.000 0.970 128 D CB 1.334 42.403 40.800 0.448 0.000 1.141 128 D HN 0.397 nan 8.370 nan 0.000 0.485 129 c N 0.967 119.668 118.600 0.168 0.000 2.355 129 c HA 0.683 5.251 4.570 -0.002 0.000 0.332 129 c C 0.140 174.298 174.090 0.112 0.000 1.255 129 c CA -0.641 55.764 56.329 0.127 0.000 1.792 129 c CB 0.197 42.779 42.510 0.122 0.000 2.300 129 c HN 0.549 nan 8.230 nan 0.000 0.515 130 c N 0.774 119.434 118.600 0.099 0.000 2.971 130 c HA 0.887 5.456 4.570 -0.002 0.000 0.310 130 c C 1.021 175.130 174.090 0.032 0.000 1.285 130 c CA 0.400 56.787 56.329 0.096 0.000 1.593 130 c CB 0.902 43.492 42.510 0.133 0.000 2.076 130 c HN 1.301 nan 8.230 nan 0.000 0.472 131 G N 1.464 110.282 108.800 0.031 0.000 2.132 131 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.234 131 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.234 131 G C -0.428 174.435 174.900 -0.063 0.000 0.989 131 G CA 0.288 45.385 45.100 -0.004 0.000 0.676 131 G HN 0.749 nan 8.290 nan 0.000 0.522 132 K N 0.252 120.591 120.400 -0.103 0.000 2.477 132 K HA 0.602 4.921 4.320 -0.002 0.000 0.255 132 K C 0.681 177.264 176.600 -0.028 0.000 0.952 132 K CA -0.266 55.919 56.287 -0.171 0.000 0.826 132 K CB 1.705 33.896 32.500 -0.515 0.000 1.331 132 K HN 0.247 nan 8.250 nan 0.000 0.437 133 T N -1.045 113.512 114.554 0.005 0.000 2.766 133 T HA 0.296 4.644 4.350 -0.002 0.000 0.295 133 T C 0.548 175.322 174.700 0.122 0.000 1.024 133 T CA -0.871 61.268 62.100 0.064 0.000 1.018 133 T CB 0.670 69.557 68.868 0.032 0.000 1.002 133 T HN 0.609 nan 8.240 nan 0.000 0.532 134 A N 0.214 123.080 122.820 0.076 0.000 2.580 134 A HA 0.135 4.454 4.320 -0.002 0.000 0.244 134 A C 1.872 179.280 177.584 -0.294 0.000 1.045 134 A CA -0.059 51.966 52.037 -0.021 0.000 0.761 134 A CB -0.925 18.134 19.000 0.097 0.000 0.962 134 A HN 1.177 nan 8.150 nan 0.000 0.512 135 c N 2.598 120.834 118.600 -0.607 0.000 2.429 135 c HA 0.194 4.763 4.570 -0.002 0.000 0.277 135 c C 2.256 175.878 174.090 -0.780 0.000 1.262 135 c CA 1.684 57.609 56.329 -0.674 0.000 1.733 135 c CB -1.577 40.453 42.510 -0.799 0.000 2.010 135 c HN 2.198 nan 8.230 nan 0.000 0.483 136 G N 0.293 108.125 108.800 -1.614 0.000 2.179 136 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.260 136 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.260 136 G C 0.129 174.721 174.900 -0.512 0.000 0.977 136 G CA 0.550 44.988 45.100 -1.104 0.000 0.641 136 G HN 0.712 nan 8.290 nan 0.000 0.533 137 R N -1.515 118.740 120.500 -0.409 0.000 2.664 137 R HA 0.621 4.960 4.340 -0.002 0.000 0.286 137 R C 0.935 177.289 176.300 0.090 0.000 0.967 137 R CA -0.059 55.985 56.100 -0.093 0.000 0.933 137 R CB 1.239 31.471 30.300 -0.112 0.000 1.146 137 R HN 0.642 nan 8.270 nan 0.000 0.468 138 c N 1.958 120.613 118.600 0.091 0.000 3.896 138 c HA -0.141 4.428 4.570 -0.002 0.000 0.300 138 c C 0.528 174.708 174.090 0.150 0.000 1.322 138 c CA 0.448 56.832 56.329 0.091 0.000 2.130 138 c CB -2.378 40.154 42.510 0.036 0.000 1.363 138 c HN 0.778 nan 8.230 nan 0.000 0.642 139 Q N -0.046 119.879 119.800 0.208 0.000 2.297 139 Q HA 0.451 4.790 4.340 -0.002 0.000 0.267 139 Q C -0.012 175.976 176.000 -0.020 0.000 1.006 139 Q CA 0.242 56.098 55.803 0.087 0.000 0.896 139 Q CB 0.498 29.301 28.738 0.108 0.000 1.186 139 Q HN 0.805 nan 8.270 nan 0.000 0.392 140 c N 3.554 122.096 118.600 -0.097 0.000 2.614 140 c HA 0.506 5.075 4.570 -0.002 0.000 0.320 140 c C 0.057 174.066 174.090 -0.135 0.000 1.200 140 c CA -0.830 55.446 56.329 -0.088 0.000 1.700 140 c CB 1.431 43.891 42.510 -0.084 0.000 2.275 140 c HN 0.970 nan 8.230 nan 0.000 0.492 141 N N 0.895 119.533 118.700 -0.103 0.000 2.664 141 N HA 0.183 4.922 4.740 -0.002 0.000 0.287 141 N C -0.394 175.061 175.510 -0.092 0.000 1.869 141 N CA -0.029 52.949 53.050 -0.121 0.000 0.832 141 N CB 0.534 38.958 38.487 -0.106 0.000 1.293 141 N HN 0.884 nan 8.380 nan 0.000 0.498 142 T N -1.577 112.921 114.554 -0.095 0.000 2.909 142 T HA 0.397 4.745 4.350 -0.002 0.000 0.286 142 T C 0.404 175.058 174.700 -0.077 0.000 1.002 142 T CA -0.403 61.662 62.100 -0.058 0.000 1.074 142 T CB 1.773 70.627 68.868 -0.023 0.000 0.984 142 T HN 0.079 nan 8.240 nan 0.000 0.495 143 Q N 0.508 120.285 119.800 -0.038 0.000 2.055 143 Q HA 0.171 4.509 4.340 -0.002 0.000 0.226 143 Q C -0.231 175.769 176.000 0.000 0.000 0.805 143 Q CA -0.188 55.595 55.803 -0.034 0.000 1.072 143 Q CB 0.818 29.538 28.738 -0.029 0.000 1.219 143 Q HN 0.794 nan 8.270 nan 0.000 0.451 144 T N 1.793 116.360 114.554 0.021 0.000 2.829 144 T HA 0.080 4.428 4.350 -0.002 0.000 0.293 144 T C 0.781 175.514 174.700 0.054 0.000 0.970 144 T CA 0.327 62.455 62.100 0.047 0.000 1.168 144 T CB 0.192 69.106 68.868 0.075 0.000 0.911 144 T HN 0.348 nan 8.240 nan 0.000 0.535 145 R N -0.053 120.475 120.500 0.047 0.000 4.016 145 R HA -0.152 4.186 4.340 -0.002 0.000 0.385 145 R C 0.384 176.712 176.300 0.046 0.000 1.158 145 R CA 0.850 56.980 56.100 0.051 0.000 1.117 145 R CB -0.884 29.455 30.300 0.065 0.000 1.635 145 R HN 0.664 nan 8.270 nan 0.000 0.560 146 E N 1.729 121.949 120.200 0.033 0.000 2.373 146 E HA 0.108 4.456 4.350 -0.002 0.000 0.267 146 E C -0.205 176.411 176.600 0.026 0.000 1.032 146 E CA 0.352 56.768 56.400 0.028 0.000 0.889 146 E CB 0.605 30.305 29.700 0.001 0.000 0.984 146 E HN 0.052 nan 8.360 nan 0.000 0.425 147 R N 3.338 123.852 120.500 0.024 0.000 2.867 147 R HA 0.510 4.849 4.340 -0.002 0.000 0.268 147 R C -2.306 173.913 176.300 -0.136 0.000 1.014 147 R CA -2.206 53.863 56.100 -0.053 0.000 0.946 147 R CB 0.758 31.017 30.300 -0.068 0.000 1.208 147 R HN 0.408 nan 8.270 nan 0.000 0.477 148 P HA 0.091 nan 4.420 nan 0.000 0.275 148 P C 0.777 177.523 177.300 -0.923 0.000 1.270 148 P CA -0.122 62.544 63.100 -0.722 0.000 0.791 148 P CB 0.325 31.622 31.700 -0.670 0.000 1.089 149 G N -0.631 107.601 108.800 -0.947 0.000 2.559 149 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 149 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 149 G C 0.845 175.711 174.900 -0.056 0.000 1.126 149 G CA 0.475 45.344 45.100 -0.386 0.000 0.778 149 G HN 0.633 nan 8.290 nan 0.000 0.543 150 Y N -0.309 119.976 120.300 -0.026 0.000 2.578 150 Y HA 0.363 4.911 4.550 -0.004 0.000 0.297 150 Y C 0.755 176.698 175.900 0.071 0.000 1.176 150 Y CA -0.499 57.611 58.100 0.016 0.000 1.315 150 Y CB -0.104 38.350 38.460 -0.009 0.000 1.031 150 Y HN 0.200 nan 8.280 nan 0.000 0.524 151 E N 0.327 120.467 120.200 -0.099 0.000 3.167 151 E HA 0.114 4.463 4.350 -0.002 0.000 0.212 151 E C -0.224 176.457 176.600 0.136 0.000 1.143 151 E CA -0.443 56.001 56.400 0.073 0.000 1.002 151 E CB -0.065 29.643 29.700 0.015 0.000 1.315 151 E HN 0.281 nan 8.360 nan 0.000 0.422 152 F N 0.410 120.377 119.950 0.028 0.000 2.171 152 F HA -0.085 4.439 4.527 -0.004 0.000 0.300 152 F C 1.108 176.926 175.800 0.031 0.000 1.090 152 F CA 1.186 59.155 58.000 -0.052 0.000 1.293 152 F CB 0.131 39.006 39.000 -0.208 0.000 1.013 152 F HN 0.315 nan 8.300 nan 0.000 0.486 153 F N -0.455 119.635 119.950 0.234 0.000 2.811 153 F HA 0.096 4.622 4.527 -0.001 0.000 0.301 153 F C 1.474 177.264 175.800 -0.016 0.000 1.151 153 F CA 0.343 58.376 58.000 0.054 0.000 1.412 153 F CB -0.340 38.659 39.000 -0.001 0.000 1.113 153 F HN -0.121 nan 8.300 nan 0.000 0.579 154 L N -1.099 120.220 121.223 0.159 0.000 2.628 154 L HA 0.105 4.444 4.340 -0.002 0.000 0.229 154 L C 0.440 177.372 176.870 0.103 0.000 1.137 154 L CA 0.109 55.012 54.840 0.104 0.000 0.909 154 L CB -0.262 41.850 42.059 0.087 0.000 1.137 154 L HN 0.163 nan 8.230 nan 0.000 0.470 155 H N 1.199 120.248 119.070 -0.034 0.000 2.459 155 H HA 0.165 4.720 4.556 -0.002 0.000 0.332 155 H C -0.073 175.242 175.328 -0.022 0.000 1.094 155 H CA -0.414 55.579 56.048 -0.092 0.000 1.224 155 H CB 1.434 31.074 29.762 -0.204 0.000 1.449 155 H HN 0.136 nan 8.280 nan 0.000 0.484 156 N N 2.903 121.336 118.700 -0.446 0.000 2.235 156 N HA -0.023 4.715 4.740 -0.002 0.000 0.231 156 N C -0.760 174.426 175.510 -0.541 0.000 1.177 156 N CA -0.355 52.479 53.050 -0.361 0.000 0.874 156 N CB 0.388 38.738 38.487 -0.228 0.000 1.097 156 N HN 0.453 nan 8.380 nan 0.000 0.518 157 D N 0.480 120.325 120.400 -0.926 0.000 2.342 157 D HA 0.081 4.720 4.640 -0.002 0.000 0.221 157 D C 0.390 176.390 176.300 -0.501 0.000 1.101 157 D CA 0.084 53.734 54.000 -0.583 0.000 0.837 157 D CB 0.887 41.492 40.800 -0.324 0.000 0.938 157 D HN 0.330 nan 8.370 nan 0.000 0.508 158 V N -1.616 117.913 119.914 -0.642 0.000 2.919 158 V HA 0.501 4.620 4.120 -0.002 0.000 0.316 158 V C 0.011 175.711 176.094 -0.657 0.000 1.077 158 V CA -1.293 60.659 62.300 -0.579 0.000 0.977 158 V CB 2.029 33.455 31.823 -0.662 0.000 1.039 158 V HN -0.228 nan 8.190 nan 0.000 0.441 159 N N 1.837 120.233 118.700 -0.507 0.000 2.402 159 N HA 0.207 4.946 4.740 -0.002 0.000 0.252 159 N C 0.012 175.313 175.510 -0.350 0.000 1.118 159 N CA -0.258 52.566 53.050 -0.377 0.000 0.945 159 N CB 0.230 38.597 38.487 -0.201 0.000 1.147 159 N HN 0.886 nan 8.380 nan 0.000 0.495 160 W N 2.187 123.431 121.300 -0.094 0.000 3.077 160 W HA 0.075 4.734 4.660 -0.002 0.000 0.245 160 W C 1.361 177.926 176.519 0.076 0.000 1.316 160 W CA -0.393 56.938 57.345 -0.023 0.000 1.537 160 W CB 0.168 29.601 29.460 -0.046 0.000 1.131 160 W HN 0.562 nan 8.180 nan 0.000 0.695 161 c N 1.048 119.803 118.600 0.258 0.000 2.546 161 c HA -0.072 4.497 4.570 -0.002 0.000 0.275 161 c C 2.633 176.814 174.090 0.151 0.000 1.393 161 c CA 0.364 56.831 56.329 0.231 0.000 1.703 161 c CB -1.870 40.792 42.510 0.255 0.000 1.710 161 c HN 0.507 nan 8.230 nan 0.000 0.581 162 M N 0.061 119.716 119.600 0.092 0.000 2.446 162 M HA -0.006 4.473 4.480 -0.002 0.000 0.263 162 M C 1.616 177.965 176.300 0.081 0.000 1.066 162 M CA 2.210 57.535 55.300 0.041 0.000 1.087 162 M CB -0.341 32.231 32.600 -0.047 0.000 1.406 162 M HN 0.202 nan 8.290 nan 0.000 0.459 163 A N 0.359 123.259 122.820 0.134 0.000 2.431 163 A HA 0.317 4.636 4.320 -0.002 0.000 0.239 163 A C 0.289 177.945 177.584 0.121 0.000 1.230 163 A CA -0.576 51.540 52.037 0.131 0.000 0.928 163 A CB -0.244 18.859 19.000 0.172 0.000 1.006 163 A HN 0.548 nan 8.150 nan 0.000 0.520 164 N N 0.182 118.956 118.700 0.123 0.000 2.399 164 N HA -0.002 4.736 4.740 -0.002 0.000 0.250 164 N C 0.853 176.410 175.510 0.079 0.000 1.272 164 N CA 0.162 53.276 53.050 0.107 0.000 0.928 164 N CB 0.704 39.261 38.487 0.117 0.000 1.158 164 N HN 0.514 nan 8.380 nan 0.000 0.463 165 E N 0.805 121.044 120.200 0.065 0.000 2.085 165 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 165 E C 0.070 176.697 176.600 0.045 0.000 0.994 165 E CA 1.072 57.502 56.400 0.049 0.000 0.801 165 E CB 0.217 29.940 29.700 0.039 0.000 0.743 165 E HN 0.413 nan 8.360 nan 0.000 0.453 166 N N -0.339 118.390 118.700 0.049 0.000 2.399 166 N HA 0.034 4.773 4.740 -0.002 0.000 0.280 166 N C -0.296 175.255 175.510 0.069 0.000 1.008 166 N CA 0.071 53.151 53.050 0.049 0.000 0.894 166 N CB 1.761 40.268 38.487 0.034 0.000 1.273 166 N HN 0.041 nan 8.380 nan 0.000 0.486 167 S N 0.973 116.716 115.700 0.073 0.000 2.593 167 S HA 0.029 4.498 4.470 -0.002 0.000 0.217 167 S C 0.485 175.157 174.600 0.121 0.000 0.966 167 S CA -0.209 58.048 58.200 0.094 0.000 0.914 167 S CB -0.314 62.929 63.200 0.071 0.000 0.776 167 S HN 0.470 nan 8.310 nan 0.000 0.523 168 T N 3.770 118.388 114.554 0.106 0.000 2.867 168 T HA 0.200 4.548 4.350 -0.002 0.000 0.297 168 T C -0.503 174.312 174.700 0.193 0.000 0.989 168 T CA -0.109 62.070 62.100 0.131 0.000 1.159 168 T CB -0.150 68.768 68.868 0.084 0.000 0.928 168 T HN 0.384 nan 8.240 nan 0.000 0.538 169 F N 3.682 123.692 119.950 0.101 0.000 2.438 169 F HA 0.336 4.862 4.527 -0.001 0.000 0.356 169 F C 0.921 176.849 175.800 0.214 0.000 1.099 169 F CA -0.592 57.490 58.000 0.136 0.000 1.185 169 F CB 0.751 39.808 39.000 0.096 0.000 1.115 169 F HN 0.718 nan 8.300 nan 0.000 0.526 170 H N 5.005 123.642 119.070 -0.722 0.000 2.367 170 H HA 0.296 4.850 4.556 -0.002 0.000 0.304 170 H C -0.128 174.757 175.328 -0.738 0.000 1.023 170 H CA 1.126 56.845 56.048 -0.548 0.000 1.342 170 H CB 0.439 30.046 29.762 -0.258 0.000 1.486 170 H HN 0.712 nan 8.280 nan 0.000 0.596 171 c N -1.585 116.491 118.600 -0.873 0.000 3.306 171 c HA 0.696 5.265 4.570 -0.002 0.000 0.335 171 c C -0.704 173.348 174.090 -0.063 0.000 1.382 171 c CA -0.754 55.294 56.329 -0.469 0.000 1.254 171 c CB 1.335 43.653 42.510 -0.320 0.000 1.555 171 c HN 0.393 nan 8.230 nan 0.000 0.463 172 T N 2.152 116.799 114.554 0.155 0.000 2.823 172 T HA 0.762 5.111 4.350 -0.002 0.000 0.279 172 T C 0.238 175.028 174.700 0.149 0.000 0.998 172 T CA 0.006 62.247 62.100 0.234 0.000 0.994 172 T CB 1.508 70.507 68.868 0.219 0.000 0.960 172 T HN 1.162 nan 8.240 nan 0.000 0.448 173 T N -0.543 114.126 114.554 0.193 0.000 2.952 173 T HA 0.658 5.007 4.350 -0.002 0.000 0.286 173 T C -0.256 174.578 174.700 0.223 0.000 1.024 173 T CA -0.862 61.339 62.100 0.167 0.000 1.029 173 T CB 1.349 70.295 68.868 0.130 0.000 1.094 173 T HN 0.291 nan 8.240 nan 0.000 0.515 174 S N 1.310 117.108 115.700 0.163 0.000 2.399 174 S HA 0.443 4.911 4.470 -0.002 0.000 0.215 174 S C -0.462 174.084 174.600 -0.089 0.000 1.456 174 S CA -0.696 57.541 58.200 0.060 0.000 1.199 174 S CB 0.413 63.806 63.200 0.322 0.000 1.063 174 S HN 0.687 nan 8.310 nan 0.000 0.476 175 V N 4.053 123.889 119.914 -0.130 0.000 2.432 175 V HA 0.293 4.411 4.120 -0.002 0.000 0.275 175 V C 0.259 176.279 176.094 -0.123 0.000 1.043 175 V CA -0.811 61.442 62.300 -0.078 0.000 0.925 175 V CB 1.259 33.083 31.823 0.002 0.000 0.985 175 V HN 0.634 nan 8.190 nan 0.000 0.466 176 L N 6.692 127.856 121.223 -0.099 0.000 2.369 176 L HA 0.216 4.555 4.340 -0.002 0.000 0.279 176 L C 0.801 177.664 176.870 -0.011 0.000 1.108 176 L CA 0.885 55.684 54.840 -0.068 0.000 0.852 176 L CB 1.175 43.191 42.059 -0.071 0.000 1.169 176 L HN 0.546 nan 8.230 nan 0.000 0.452 177 V N 5.495 125.419 119.914 0.017 0.000 2.492 177 V HA 0.401 4.519 4.120 -0.002 0.000 0.241 177 V C 1.156 177.295 176.094 0.075 0.000 1.041 177 V CA 1.056 63.375 62.300 0.032 0.000 1.057 177 V CB -0.088 31.744 31.823 0.015 0.000 0.711 177 V HN 1.000 nan 8.190 nan 0.000 0.468 178 G N -1.215 107.672 108.800 0.146 0.000 2.317 178 G HA2 0.311 4.270 3.960 -0.002 0.000 0.293 178 G HA3 0.311 4.270 3.960 -0.002 0.000 0.293 178 G C -1.544 173.490 174.900 0.224 0.000 1.287 178 G CA -0.983 44.232 45.100 0.192 0.000 0.850 178 G HN 0.086 nan 8.290 nan 0.000 0.515 179 L N 1.155 122.417 121.223 0.064 0.000 2.490 179 L HA 0.464 4.802 4.340 -0.002 0.000 0.274 179 L C 1.484 178.296 176.870 -0.098 0.000 1.201 179 L CA -0.026 54.698 54.840 -0.192 0.000 0.869 179 L CB 0.758 42.692 42.059 -0.209 0.000 1.123 179 L HN 0.897 nan 8.230 nan 0.000 0.484 180 A N 0.000 122.747 122.820 -0.122 0.000 2.254 180 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 180 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 180 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486