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 2iuv_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 0.000 175.310 175.328 -0.030 0.000 0.993 59 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 59 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 60 I N 2.772 123.324 120.570 -0.030 0.000 2.361 60 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 60 I C 2.727 178.831 176.117 -0.021 0.000 1.133 60 I CA 2.086 63.373 61.300 -0.022 0.000 1.413 60 I CB -0.055 37.933 38.000 -0.019 0.000 1.073 60 I HN 0.675 nan 8.210 nan 0.000 0.424 61 S N 0.726 116.373 115.700 -0.088 0.000 2.469 61 S HA -0.073 4.397 4.470 -0.001 0.000 0.238 61 S C 1.733 176.391 174.600 0.097 0.000 0.998 61 S CA 0.801 58.928 58.200 -0.122 0.000 0.957 61 S CB -0.464 62.451 63.200 -0.475 0.000 0.764 61 S HN 0.483 nan 8.310 nan 0.000 0.514 62 L N 0.519 121.752 121.223 0.017 0.000 2.567 62 L HA 0.344 4.684 4.340 -0.001 0.000 0.225 62 L C 0.517 177.401 176.870 0.023 0.000 1.119 62 L CA -0.025 54.825 54.840 0.016 0.000 0.871 62 L CB -0.143 41.863 42.059 -0.089 0.000 1.036 62 L HN 0.263 nan 8.230 nan 0.000 0.459 63 N N 0.067 118.789 118.700 0.037 0.000 2.540 63 N HA 0.214 4.953 4.740 -0.001 0.000 0.275 63 N C -2.147 173.384 175.510 0.035 0.000 1.053 63 N CA -1.876 51.186 53.050 0.020 0.000 0.876 63 N CB 1.863 40.350 38.487 0.000 0.000 1.284 63 N HN -0.265 nan 8.380 nan 0.000 0.518 64 P HA 0.014 nan 4.420 nan 0.000 0.226 64 P C 0.258 177.528 177.300 -0.049 0.000 1.153 64 P CA 0.722 63.817 63.100 -0.008 0.000 0.777 64 P CB 0.563 32.243 31.700 -0.034 0.000 0.794 65 D N -0.247 120.137 120.400 -0.027 0.000 2.263 65 D HA -0.063 4.577 4.640 -0.001 0.000 0.208 65 D C 1.653 177.937 176.300 -0.027 0.000 0.971 65 D CA 0.890 54.873 54.000 -0.028 0.000 0.867 65 D CB -0.296 40.492 40.800 -0.020 0.000 0.929 65 D HN 0.287 nan 8.370 nan 0.000 0.492 66 L N -0.695 120.516 121.223 -0.021 0.000 2.640 66 L HA 0.346 4.686 4.340 -0.001 0.000 0.230 66 L C 0.913 177.771 176.870 -0.020 0.000 1.123 66 L CA -0.288 54.542 54.840 -0.016 0.000 0.900 66 L CB 0.161 42.214 42.059 -0.009 0.000 1.146 66 L HN -0.133 nan 8.230 nan 0.000 0.484 67 A N 0.138 122.937 122.820 -0.034 0.000 2.288 67 A HA 0.425 4.745 4.320 -0.001 0.000 0.328 67 A C -0.207 177.343 177.584 -0.057 0.000 1.123 67 A CA -0.525 51.487 52.037 -0.041 0.000 0.861 67 A CB 0.601 19.567 19.000 -0.057 0.000 1.272 67 A HN 0.170 nan 8.150 nan 0.000 0.490 68 N N 0.274 118.946 118.700 -0.046 0.000 2.454 68 N HA 0.295 5.035 4.740 -0.001 0.000 0.260 68 N C 1.207 176.670 175.510 -0.078 0.000 1.218 68 N CA 1.045 54.069 53.050 -0.044 0.000 0.904 68 N CB 0.878 39.355 38.487 -0.018 0.000 1.065 68 N HN 0.728 nan 8.380 nan 0.000 0.462 69 E N 2.849 123.010 120.200 -0.064 0.000 2.130 69 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 69 E C 1.066 177.623 176.600 -0.073 0.000 0.998 69 E CA 1.972 58.328 56.400 -0.074 0.000 0.806 69 E CB -0.740 28.932 29.700 -0.047 0.000 0.738 69 E HN 0.809 nan 8.360 nan 0.000 0.459 70 D N -0.352 120.021 120.400 -0.044 0.000 2.219 70 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 70 D C 1.882 178.167 176.300 -0.024 0.000 0.970 70 D CA 1.217 55.203 54.000 -0.024 0.000 0.851 70 D CB -0.141 40.657 40.800 -0.004 0.000 0.943 70 D HN 0.702 nan 8.370 nan 0.000 0.488 71 E N 0.599 120.770 120.200 -0.048 0.000 2.072 71 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 71 E C 2.053 178.531 176.600 -0.203 0.000 0.982 71 E CA 0.525 56.902 56.400 -0.039 0.000 0.803 71 E CB 0.348 30.045 29.700 -0.005 0.000 0.755 71 E HN -0.008 nan 8.360 nan 0.000 0.453 72 V N 1.842 121.512 119.914 -0.407 0.000 2.548 72 V HA -0.142 3.978 4.120 -0.001 0.000 0.249 72 V C 1.078 177.040 176.094 -0.220 0.000 1.055 72 V CA 1.210 63.068 62.300 -0.737 0.000 1.065 72 V CB -0.373 31.105 31.823 -0.576 0.000 0.681 72 V HN 0.212 nan 8.190 nan 0.000 0.462 73 N N 0.909 119.553 118.700 -0.094 0.000 2.484 73 N HA 0.113 4.853 4.740 -0.001 0.000 0.245 73 N C 0.002 175.534 175.510 0.037 0.000 1.184 73 N CA 0.242 53.287 53.050 -0.009 0.000 0.884 73 N CB 0.425 38.898 38.487 -0.023 0.000 1.182 73 N HN 0.401 nan 8.380 nan 0.000 0.493 74 S N -1.128 114.635 115.700 0.106 0.000 2.538 74 S HA 0.232 4.701 4.470 -0.001 0.000 0.288 74 S C 1.137 175.869 174.600 0.221 0.000 1.108 74 S CA -0.678 57.602 58.200 0.133 0.000 0.971 74 S CB 0.678 63.957 63.200 0.131 0.000 1.041 74 S HN 0.320 nan 8.310 nan 0.000 0.483 75 c N 2.489 121.175 118.600 0.143 0.000 2.422 75 c HA 0.008 4.577 4.570 -0.001 0.000 0.286 75 c C 1.677 175.884 174.090 0.196 0.000 1.412 75 c CA 0.433 56.850 56.329 0.146 0.000 1.786 75 c CB -1.214 41.337 42.510 0.069 0.000 1.835 75 c HN 0.821 nan 8.230 nan 0.000 0.533 76 D N -1.105 119.411 120.400 0.194 0.000 2.355 76 D HA 0.018 4.658 4.640 -0.001 0.000 0.218 76 D C 0.553 177.004 176.300 0.252 0.000 1.004 76 D CA 0.070 54.184 54.000 0.189 0.000 0.880 76 D CB -0.318 40.575 40.800 0.155 0.000 0.911 76 D HN 0.645 nan 8.370 nan 0.000 0.528 77 Y N 1.985 122.364 120.300 0.131 0.000 2.712 77 Y HA -0.138 4.412 4.550 -0.000 0.000 0.333 77 Y C 1.808 177.695 175.900 -0.022 0.000 1.225 77 Y CA -0.725 57.401 58.100 0.043 0.000 1.499 77 Y CB 0.596 38.999 38.460 -0.095 0.000 1.288 77 Y HN 0.086 nan 8.280 nan 0.000 0.575 78 W N 6.610 127.664 121.300 -0.409 0.000 2.363 78 W HA -0.218 4.442 4.660 -0.001 0.000 0.296 78 W C 1.276 177.640 176.519 -0.258 0.000 1.212 78 W CA 1.451 58.648 57.345 -0.247 0.000 1.260 78 W CB -0.561 28.790 29.460 -0.181 0.000 1.131 78 W HN 0.678 nan 8.180 nan 0.000 0.530 79 R N 0.102 119.674 120.500 -1.546 0.000 2.299 79 R HA -0.029 4.311 4.340 -0.001 0.000 0.197 79 R C 0.815 176.874 176.300 -0.402 0.000 0.971 79 R CA 0.974 56.325 56.100 -1.248 0.000 1.030 79 R CB -1.043 28.206 30.300 -1.751 0.000 0.932 79 R HN 0.072 nan 8.270 nan 0.000 0.477 80 H N 0.848 119.831 119.070 -0.145 0.000 2.813 80 H HA 0.098 4.653 4.556 -0.001 0.000 0.312 80 H C 1.014 176.394 175.328 0.086 0.000 1.228 80 H CA -0.686 55.407 56.048 0.074 0.000 1.154 80 H CB 0.092 29.911 29.762 0.095 0.000 1.418 80 H HN 0.458 nan 8.280 nan 0.000 0.525 81 c N -1.512 117.223 118.600 0.225 0.000 2.594 81 c HA 0.590 5.159 4.570 -0.001 0.000 0.265 81 c C 1.610 175.724 174.090 0.040 0.000 1.351 81 c CA 0.231 56.648 56.329 0.148 0.000 1.744 81 c CB -0.651 41.967 42.510 0.179 0.000 1.890 81 c HN 0.494 nan 8.230 nan 0.000 0.551 82 A N 0.561 123.302 122.820 -0.131 0.000 2.992 82 A HA 0.609 4.928 4.320 -0.001 0.000 0.263 82 A C -0.324 176.813 177.584 -0.744 0.000 0.928 82 A CA -0.056 51.718 52.037 -0.439 0.000 1.061 82 A CB -0.133 18.601 19.000 -0.443 0.000 1.173 82 A HN 0.300 nan 8.150 nan 0.000 0.482 83 V N 1.249 120.932 119.914 -0.385 0.000 2.432 83 V HA 0.337 4.457 4.120 -0.001 0.000 0.275 83 V C -0.522 175.439 176.094 -0.221 0.000 1.043 83 V CA -0.266 61.870 62.300 -0.273 0.000 0.925 83 V CB 1.460 33.222 31.823 -0.102 0.000 0.985 83 V HN 0.555 nan 8.190 nan 0.000 0.466 84 D N 3.626 123.889 120.400 -0.229 0.000 2.461 84 D HA 0.648 5.288 4.640 -0.001 0.000 0.240 84 D C 0.124 176.263 176.300 -0.269 0.000 1.094 84 D CA 0.786 54.636 54.000 -0.250 0.000 0.868 84 D CB 1.039 41.668 40.800 -0.285 0.000 1.062 84 D HN 0.882 nan 8.370 nan 0.000 0.530 85 G N 1.752 110.378 108.800 -0.290 0.000 2.325 85 G HA2 0.070 4.029 3.960 -0.001 0.000 0.285 85 G HA3 0.070 4.029 3.960 -0.001 0.000 0.285 85 G C -1.301 173.417 174.900 -0.304 0.000 1.303 85 G CA -1.070 43.822 45.100 -0.347 0.000 0.970 85 G HN 0.223 nan 8.290 nan 0.000 0.490 86 F N 0.932 120.988 119.950 0.176 0.000 2.411 86 F HA 0.554 5.081 4.527 -0.000 0.000 0.350 86 F C 1.224 176.990 175.800 -0.057 0.000 1.114 86 F CA -0.751 57.254 58.000 0.007 0.000 1.135 86 F CB 1.224 40.188 39.000 -0.060 0.000 1.120 86 F HN 0.222 nan 8.300 nan 0.000 0.495 87 L N 3.514 124.773 121.223 0.059 0.000 2.534 87 L HA -0.045 4.295 4.340 -0.001 0.000 0.271 87 L C 0.929 177.785 176.870 -0.022 0.000 1.178 87 L CA -0.379 54.433 54.840 -0.046 0.000 0.907 87 L CB 0.368 42.348 42.059 -0.132 0.000 1.164 87 L HN 0.949 nan 8.230 nan 0.000 0.482 88 c N 0.566 119.154 118.600 -0.021 0.000 2.411 88 c HA -0.162 4.407 4.570 -0.001 0.000 0.279 88 c C 2.804 176.884 174.090 -0.016 0.000 1.288 88 c CA 1.202 57.516 56.329 -0.024 0.000 1.764 88 c CB -0.926 41.588 42.510 0.006 0.000 1.974 88 c HN 1.039 nan 8.230 nan 0.000 0.498 89 S N -1.036 114.659 115.700 -0.008 0.000 2.507 89 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 89 S C 1.233 175.821 174.600 -0.020 0.000 0.988 89 S CA 1.502 59.696 58.200 -0.010 0.000 0.944 89 S CB -0.749 62.449 63.200 -0.003 0.000 0.762 89 S HN 0.711 nan 8.310 nan 0.000 0.526 90 c N 0.215 118.800 118.600 -0.025 0.000 2.791 90 c HA 0.403 4.973 4.570 -0.001 0.000 0.270 90 c C 1.499 175.564 174.090 -0.042 0.000 1.257 90 c CA -0.641 55.671 56.329 -0.028 0.000 1.699 90 c CB -1.501 40.997 42.510 -0.020 0.000 1.904 90 c HN 0.683 nan 8.230 nan 0.000 0.603 91 c N 0.734 119.306 118.600 -0.047 0.000 2.863 91 c HA 0.500 5.070 4.570 -0.001 0.000 0.284 91 c C 1.821 175.911 174.090 -0.000 0.000 1.426 91 c CA 0.414 56.706 56.329 -0.062 0.000 1.782 91 c CB -1.449 40.968 42.510 -0.156 0.000 2.554 91 c HN 0.781 nan 8.230 nan 0.000 0.566 92 G N 0.706 109.504 108.800 -0.003 0.000 2.175 92 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.244 92 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.244 92 G C 0.352 175.258 174.900 0.009 0.000 0.982 92 G CA 0.169 45.274 45.100 0.007 0.000 0.641 92 G HN 0.795 nan 8.290 nan 0.000 0.527 93 G N -1.098 107.708 108.800 0.009 0.000 2.990 93 G HA2 0.910 4.870 3.960 -0.001 0.000 0.208 93 G HA3 0.910 4.870 3.960 -0.001 0.000 0.208 93 G C 0.172 175.071 174.900 -0.001 0.000 1.334 93 G CA 0.894 45.998 45.100 0.008 0.000 1.024 93 G HN 1.386 nan 8.290 nan 0.000 0.574 94 T N -4.809 109.745 114.554 0.001 0.000 2.773 94 T HA 0.449 4.799 4.350 -0.001 0.000 0.278 94 T C 1.239 175.946 174.700 0.011 0.000 1.011 94 T CA 0.427 62.526 62.100 -0.002 0.000 1.014 94 T CB 1.094 69.956 68.868 -0.010 0.000 1.293 94 T HN 0.227 nan 8.240 nan 0.000 0.554 95 T N 1.295 115.859 114.554 0.017 0.000 2.803 95 T HA -0.036 4.314 4.350 -0.001 0.000 0.269 95 T C 1.608 176.327 174.700 0.032 0.000 1.052 95 T CA 2.043 64.173 62.100 0.050 0.000 1.136 95 T CB -0.662 68.240 68.868 0.055 0.000 0.864 95 T HN 0.954 nan 8.240 nan 0.000 0.467 96 T N -0.206 114.352 114.554 0.006 0.000 3.145 96 T HA 0.287 4.637 4.350 -0.001 0.000 0.281 96 T C 0.306 174.996 174.700 -0.018 0.000 1.003 96 T CA -0.434 61.659 62.100 -0.012 0.000 0.901 96 T CB 0.089 68.942 68.868 -0.025 0.000 1.112 96 T HN 0.390 nan 8.240 nan 0.000 0.535 97 T N -0.631 113.920 114.554 -0.006 0.000 2.921 97 T HA 0.570 4.919 4.350 -0.001 0.000 0.297 97 T C -0.072 174.632 174.700 0.007 0.000 1.013 97 T CA -0.681 61.415 62.100 -0.006 0.000 0.990 97 T CB 0.697 69.560 68.868 -0.009 0.000 1.023 97 T HN 0.217 nan 8.240 nan 0.000 0.447 98 c N 4.589 123.195 118.600 0.010 0.000 2.676 98 c HA 0.403 4.973 4.570 -0.001 0.000 0.416 98 c C -1.705 172.403 174.090 0.029 0.000 1.299 98 c CA -0.529 55.818 56.329 0.029 0.000 2.048 98 c CB -0.324 42.203 42.510 0.027 0.000 2.713 98 c HN 0.713 nan 8.230 nan 0.000 0.624 99 P HA 0.133 nan 4.420 nan 0.000 0.268 99 P C -2.505 174.798 177.300 0.004 0.000 1.208 99 P CA -0.599 62.533 63.100 0.053 0.000 0.777 99 P CB -0.277 31.513 31.700 0.150 0.000 0.875 100 P HA 0.036 nan 4.420 nan 0.000 0.262 100 P C 0.917 178.177 177.300 -0.066 0.000 1.182 100 P CA 1.459 64.540 63.100 -0.032 0.000 0.761 100 P CB -0.036 31.648 31.700 -0.026 0.000 0.795 101 G N 1.748 110.509 108.800 -0.064 0.000 2.159 101 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.256 101 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.256 101 G C 0.176 175.004 174.900 -0.120 0.000 0.977 101 G CA 0.256 45.305 45.100 -0.086 0.000 0.652 101 G HN 0.815 nan 8.290 nan 0.000 0.531 102 S N -0.808 114.826 115.700 -0.111 0.000 2.568 102 S HA 0.831 5.300 4.470 -0.001 0.000 0.302 102 S C -0.406 174.179 174.600 -0.024 0.000 1.082 102 S CA 0.094 58.236 58.200 -0.096 0.000 1.009 102 S CB 2.675 65.803 63.200 -0.121 0.000 1.069 102 S HN 0.540 nan 8.310 nan 0.000 0.500 103 T N 3.703 118.257 114.554 0.001 0.000 2.807 103 T HA 0.587 4.937 4.350 -0.001 0.000 0.279 103 T C -2.832 171.898 174.700 0.050 0.000 0.993 103 T CA -1.348 60.764 62.100 0.021 0.000 0.970 103 T CB 1.475 70.358 68.868 0.026 0.000 0.950 103 T HN 0.466 nan 8.240 nan 0.000 0.441 104 P HA 0.143 nan 4.420 nan 0.000 0.269 104 P C -0.250 177.123 177.300 0.122 0.000 1.209 104 P CA -0.449 62.690 63.100 0.065 0.000 0.776 104 P CB 0.301 31.998 31.700 -0.004 0.000 0.876 105 S N 3.120 118.948 115.700 0.213 0.000 2.548 105 S HA 0.248 4.718 4.470 -0.001 0.000 0.277 105 S C -1.528 173.261 174.600 0.314 0.000 1.315 105 S CA -0.901 57.463 58.200 0.272 0.000 1.050 105 S CB 0.353 63.751 63.200 0.331 0.000 0.918 105 S HN 0.367 nan 8.310 nan 0.000 0.497 106 P HA 0.144 nan 4.420 nan 0.000 0.231 106 P C 0.439 177.871 177.300 0.221 0.000 1.168 106 P CA 0.396 63.617 63.100 0.201 0.000 0.779 106 P CB -0.248 31.538 31.700 0.145 0.000 0.844 107 I N -3.184 117.514 120.570 0.213 0.000 3.067 107 I HA 0.751 4.921 4.170 -0.001 0.000 0.312 107 I C -0.348 175.658 176.117 -0.184 0.000 1.073 107 I CA -1.229 60.124 61.300 0.088 0.000 1.016 107 I CB 2.339 40.529 38.000 0.317 0.000 1.227 107 I HN -0.187 nan 8.210 nan 0.000 0.456 111 G N 0.942 109.840 108.800 0.163 0.000 2.320 111 G HA2 0.575 4.535 3.960 -0.001 0.000 0.296 111 G HA3 0.575 4.535 3.960 -0.001 0.000 0.296 111 G C -1.274 173.711 174.900 0.141 0.000 1.306 111 G CA -0.003 45.206 45.100 0.182 0.000 0.836 111 G HN 1.183 nan 8.290 nan 0.000 0.517 112 T N -2.656 111.989 114.554 0.151 0.000 2.888 112 T HA 0.682 5.031 4.350 -0.001 0.000 0.284 112 T C -0.473 174.355 174.700 0.212 0.000 1.017 112 T CA -0.661 61.532 62.100 0.156 0.000 1.022 112 T CB 1.530 70.469 68.868 0.118 0.000 1.013 112 T HN 0.954 nan 8.240 nan 0.000 0.465 113 c N 2.031 120.801 118.600 0.282 0.000 2.563 113 c HA 0.620 5.189 4.570 -0.001 0.000 0.314 113 c C -0.252 174.105 174.090 0.444 0.000 1.199 113 c CA -0.804 55.743 56.329 0.364 0.000 1.564 113 c CB 0.622 43.356 42.510 0.373 0.000 2.173 113 c HN 1.149 nan 8.230 nan 0.000 0.485 114 H N 2.366 121.593 119.070 0.262 0.000 2.580 114 H HA 0.323 4.878 4.556 -0.001 0.000 0.322 114 H C 0.096 175.462 175.328 0.064 0.000 1.082 114 H CA 0.509 56.635 56.048 0.130 0.000 1.383 114 H CB 0.553 30.349 29.762 0.056 0.000 1.450 114 H HN 0.632 nan 8.280 nan 0.000 0.505 115 N N 6.599 124.849 118.700 -0.750 0.000 2.462 115 N HA 0.123 4.863 4.740 -0.001 0.000 0.242 115 N C -2.031 172.970 175.510 -0.848 0.000 1.010 115 N CA -2.409 49.974 53.050 -1.112 0.000 0.939 115 N CB 1.318 38.947 38.487 -1.430 0.000 1.127 115 N HN 0.488 nan 8.380 nan 0.000 0.509 116 P HA -0.048 nan 4.420 nan 0.000 0.229 116 P C 0.245 177.317 177.300 -0.381 0.000 1.160 116 P CA 1.091 63.989 63.100 -0.337 0.000 0.777 116 P CB 0.398 31.945 31.700 -0.255 0.000 0.814 117 H N 1.059 119.941 119.070 -0.313 0.000 2.343 117 H HA -0.062 4.493 4.556 -0.001 0.000 0.303 117 H C 1.504 176.722 175.328 -0.182 0.000 1.068 117 H CA 1.967 57.891 56.048 -0.207 0.000 1.359 117 H CB -0.473 29.163 29.762 -0.210 0.000 1.402 117 H HN 0.263 nan 8.280 nan 0.000 0.515 118 D N -1.350 118.977 120.400 -0.121 0.000 2.398 118 D HA 0.126 4.766 4.640 -0.001 0.000 0.210 118 D C 1.504 177.731 176.300 -0.122 0.000 1.094 118 D CA 0.519 54.462 54.000 -0.095 0.000 0.839 118 D CB 0.022 40.784 40.800 -0.063 0.000 0.963 118 D HN 0.419 nan 8.370 nan 0.000 0.506 119 G N 0.423 109.097 108.800 -0.211 0.000 2.148 119 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 119 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 119 G C 0.081 174.890 174.900 -0.152 0.000 0.981 119 G CA 0.485 45.499 45.100 -0.143 0.000 0.670 119 G HN 0.498 nan 8.290 nan 0.000 0.528 120 K N 0.081 120.301 120.400 -0.299 0.000 2.238 120 K HA 0.580 4.900 4.320 -0.001 0.000 0.239 120 K C -0.932 175.449 176.600 -0.365 0.000 0.987 120 K CA -0.984 55.128 56.287 -0.292 0.000 0.857 120 K CB 1.237 33.522 32.500 -0.360 0.000 1.154 120 K HN 0.061 nan 8.250 nan 0.000 0.439 121 D N 0.922 121.124 120.400 -0.329 0.000 2.192 121 D HA 0.300 4.939 4.640 -0.001 0.000 0.246 121 D C -0.981 175.097 176.300 -0.369 0.000 1.042 121 D CA -0.135 53.776 54.000 -0.148 0.000 0.847 121 D CB 1.122 41.923 40.800 0.003 0.000 1.186 121 D HN 0.304 nan 8.370 nan 0.000 0.461 122 Y N 0.203 120.570 120.300 0.111 0.000 2.462 122 Y HA 0.309 4.859 4.550 -0.000 0.000 0.346 122 Y C 0.182 176.143 175.900 0.102 0.000 0.976 122 Y CA -0.949 57.227 58.100 0.127 0.000 1.044 122 Y CB 2.072 40.686 38.460 0.257 0.000 1.230 122 Y HN 0.143 nan 8.280 nan 0.000 0.455 123 L N 4.994 126.329 121.223 0.186 0.000 2.360 123 L HA 0.346 4.685 4.340 -0.001 0.000 0.276 123 L C -1.065 175.818 176.870 0.022 0.000 1.121 123 L CA -0.214 54.676 54.840 0.083 0.000 0.845 123 L CB 0.172 42.257 42.059 0.043 0.000 1.143 123 L HN 0.530 nan 8.230 nan 0.000 0.452 124 I N 3.437 123.948 120.570 -0.097 0.000 2.530 124 I HA 0.251 4.420 4.170 -0.001 0.000 0.297 124 I C 0.030 175.875 176.117 -0.452 0.000 1.011 124 I CA -0.356 60.746 61.300 -0.331 0.000 1.107 124 I CB 1.838 39.501 38.000 -0.561 0.000 1.285 124 I HN 0.434 nan 8.210 nan 0.000 0.436 125 S N 5.566 121.028 115.700 -0.397 0.000 2.456 125 S HA 0.512 4.981 4.470 -0.001 0.000 0.316 125 S C -1.060 173.346 174.600 -0.322 0.000 1.089 125 S CA -0.359 57.652 58.200 -0.314 0.000 1.101 125 S CB 0.246 63.394 63.200 -0.087 0.000 0.995 125 S HN 0.333 nan 8.310 nan 0.000 0.468 126 Y N 5.301 125.505 120.300 -0.159 0.000 2.802 126 Y HA 0.299 4.848 4.550 -0.001 0.000 0.330 126 Y C 1.197 177.018 175.900 -0.131 0.000 1.193 126 Y CA -0.690 57.358 58.100 -0.086 0.000 1.427 126 Y CB 0.089 38.502 38.460 -0.078 0.000 1.357 126 Y HN 0.601 nan 8.280 nan 0.000 0.501 127 H N 1.454 120.577 119.070 0.089 0.000 2.551 127 H HA 0.147 4.703 4.556 -0.001 0.000 0.358 127 H C -0.511 174.924 175.328 0.178 0.000 1.151 127 H CA -0.139 55.970 56.048 0.102 0.000 1.374 127 H CB 1.213 31.008 29.762 0.055 0.000 1.473 127 H HN 0.503 nan 8.280 nan 0.000 0.574 128 D N 0.681 121.286 120.400 0.342 0.000 2.326 128 D HA 0.227 4.866 4.640 -0.001 0.000 0.251 128 D C -0.256 176.171 176.300 0.212 0.000 1.023 128 D CA -0.236 53.955 54.000 0.319 0.000 0.966 128 D CB 1.452 42.521 40.800 0.448 0.000 1.156 128 D HN 0.377 nan 8.370 nan 0.000 0.494 129 c N 0.981 119.646 118.600 0.108 0.000 2.376 129 c HA 0.690 5.260 4.570 -0.001 0.000 0.335 129 c C 0.133 174.254 174.090 0.053 0.000 1.229 129 c CA -0.602 55.775 56.329 0.080 0.000 1.867 129 c CB 0.306 42.865 42.510 0.082 0.000 2.319 129 c HN 0.564 nan 8.230 nan 0.000 0.515 130 c N 0.829 119.468 118.600 0.065 0.000 2.889 130 c HA 0.883 5.453 4.570 -0.001 0.000 0.307 130 c C 0.974 175.076 174.090 0.020 0.000 1.251 130 c CA 0.411 56.782 56.329 0.070 0.000 1.593 130 c CB 0.916 43.493 42.510 0.112 0.000 2.104 130 c HN 1.300 nan 8.230 nan 0.000 0.476 131 G N 1.562 110.376 108.800 0.023 0.000 2.131 131 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.223 131 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.223 131 G C -0.440 174.422 174.900 -0.063 0.000 0.990 131 G CA 0.199 45.294 45.100 -0.008 0.000 0.671 131 G HN 0.731 nan 8.290 nan 0.000 0.521 132 K N 0.238 120.581 120.400 -0.094 0.000 2.508 132 K HA 0.582 4.901 4.320 -0.001 0.000 0.260 132 K C 0.597 177.199 176.600 0.003 0.000 0.949 132 K CA -0.246 55.946 56.287 -0.158 0.000 0.834 132 K CB 1.772 33.955 32.500 -0.528 0.000 1.365 132 K HN 0.252 nan 8.250 nan 0.000 0.437 133 T N -0.972 113.605 114.554 0.037 0.000 2.766 133 T HA 0.313 4.663 4.350 -0.001 0.000 0.295 133 T C 0.549 175.348 174.700 0.165 0.000 1.024 133 T CA -0.854 61.303 62.100 0.096 0.000 1.018 133 T CB 0.716 69.615 68.868 0.051 0.000 1.002 133 T HN 0.604 nan 8.240 nan 0.000 0.532 134 A N 0.194 123.081 122.820 0.111 0.000 2.566 134 A HA 0.162 4.482 4.320 -0.001 0.000 0.245 134 A C 1.851 179.281 177.584 -0.256 0.000 1.056 134 A CA -0.127 51.926 52.037 0.026 0.000 0.757 134 A CB -0.836 18.247 19.000 0.137 0.000 0.979 134 A HN 1.171 nan 8.150 nan 0.000 0.508 135 c N 2.496 120.766 118.600 -0.551 0.000 2.429 135 c HA 0.222 4.792 4.570 -0.001 0.000 0.277 135 c C 2.235 175.874 174.090 -0.752 0.000 1.262 135 c CA 1.682 57.634 56.329 -0.629 0.000 1.733 135 c CB -1.529 40.543 42.510 -0.730 0.000 2.010 135 c HN 2.166 nan 8.230 nan 0.000 0.483 136 G N 0.281 108.112 108.800 -1.615 0.000 2.176 136 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.253 136 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.253 136 G C 0.117 174.686 174.900 -0.551 0.000 0.979 136 G CA 0.488 44.854 45.100 -1.224 0.000 0.641 136 G HN 0.707 nan 8.290 nan 0.000 0.530 137 R N -1.438 118.835 120.500 -0.379 0.000 2.664 137 R HA 0.622 4.962 4.340 -0.001 0.000 0.286 137 R C 0.908 177.281 176.300 0.123 0.000 0.967 137 R CA -0.056 56.005 56.100 -0.065 0.000 0.933 137 R CB 1.248 31.492 30.300 -0.092 0.000 1.146 137 R HN 0.645 nan 8.270 nan 0.000 0.468 138 c N 1.947 120.611 118.600 0.108 0.000 3.896 138 c HA -0.140 4.429 4.570 -0.001 0.000 0.300 138 c C 0.573 174.753 174.090 0.150 0.000 1.322 138 c CA 0.416 56.803 56.329 0.098 0.000 2.130 138 c CB -2.360 40.176 42.510 0.043 0.000 1.363 138 c HN 0.781 nan 8.230 nan 0.000 0.642 139 Q N -0.190 119.734 119.800 0.207 0.000 2.313 139 Q HA 0.432 4.771 4.340 -0.001 0.000 0.266 139 Q C 0.028 176.010 176.000 -0.030 0.000 0.989 139 Q CA 0.342 56.184 55.803 0.064 0.000 0.890 139 Q CB 0.515 29.292 28.738 0.065 0.000 1.200 139 Q HN 0.812 nan 8.270 nan 0.000 0.396 140 c N 3.496 122.033 118.600 -0.104 0.000 2.614 140 c HA 0.487 5.057 4.570 -0.001 0.000 0.320 140 c C 0.113 174.127 174.090 -0.128 0.000 1.200 140 c CA -0.764 55.512 56.329 -0.088 0.000 1.700 140 c CB 1.429 43.889 42.510 -0.083 0.000 2.275 140 c HN 0.976 nan 8.230 nan 0.000 0.492 141 N N 0.777 119.419 118.700 -0.097 0.000 2.664 141 N HA 0.170 4.909 4.740 -0.001 0.000 0.287 141 N C -0.349 175.109 175.510 -0.087 0.000 1.869 141 N CA -0.036 52.946 53.050 -0.114 0.000 0.832 141 N CB 0.524 38.947 38.487 -0.107 0.000 1.293 141 N HN 0.871 nan 8.380 nan 0.000 0.498 142 T N -1.723 112.781 114.554 -0.085 0.000 2.913 142 T HA 0.392 4.742 4.350 -0.001 0.000 0.287 142 T C 0.451 175.096 174.700 -0.093 0.000 1.008 142 T CA -0.357 61.709 62.100 -0.056 0.000 1.067 142 T CB 1.770 70.631 68.868 -0.012 0.000 0.996 142 T HN 0.069 nan 8.240 nan 0.000 0.513 143 Q N 0.137 119.903 119.800 -0.057 0.000 2.023 143 Q HA 0.169 4.509 4.340 -0.001 0.000 0.211 143 Q C -0.231 175.756 176.000 -0.023 0.000 0.787 143 Q CA -0.175 55.593 55.803 -0.060 0.000 1.035 143 Q CB 0.775 29.486 28.738 -0.046 0.000 1.221 143 Q HN 0.784 nan 8.270 nan 0.000 0.443 144 T N 1.746 116.302 114.554 0.002 0.000 2.829 144 T HA 0.086 4.436 4.350 -0.001 0.000 0.293 144 T C 0.806 175.532 174.700 0.044 0.000 0.970 144 T CA 0.387 62.510 62.100 0.037 0.000 1.168 144 T CB 0.222 69.135 68.868 0.075 0.000 0.911 144 T HN 0.329 nan 8.240 nan 0.000 0.535 145 R N 0.006 120.532 120.500 0.043 0.000 3.989 145 R HA -0.149 4.190 4.340 -0.001 0.000 0.377 145 R C 0.366 176.689 176.300 0.038 0.000 1.158 145 R CA 0.830 56.960 56.100 0.050 0.000 1.035 145 R CB -0.781 29.564 30.300 0.074 0.000 1.557 145 R HN 0.661 nan 8.270 nan 0.000 0.551 146 E N 1.566 121.774 120.200 0.013 0.000 2.354 146 E HA 0.149 4.499 4.350 -0.001 0.000 0.269 146 E C -0.238 176.368 176.600 0.010 0.000 1.036 146 E CA 0.287 56.687 56.400 -0.000 0.000 0.876 146 E CB 0.633 30.308 29.700 -0.042 0.000 1.009 146 E HN 0.055 nan 8.360 nan 0.000 0.416 147 R N 3.153 123.661 120.500 0.013 0.000 2.836 147 R HA 0.503 4.842 4.340 -0.001 0.000 0.269 147 R C -2.350 173.869 176.300 -0.135 0.000 1.010 147 R CA -2.151 53.913 56.100 -0.060 0.000 0.930 147 R CB 0.922 31.180 30.300 -0.070 0.000 1.218 147 R HN 0.406 nan 8.270 nan 0.000 0.473 148 P HA 0.110 nan 4.420 nan 0.000 0.277 148 P C 0.781 177.542 177.300 -0.897 0.000 1.276 148 P CA -0.147 62.544 63.100 -0.682 0.000 0.788 148 P CB 0.365 31.673 31.700 -0.653 0.000 1.114 149 G N -0.413 107.812 108.800 -0.958 0.000 2.498 149 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 149 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 149 G C 0.904 175.761 174.900 -0.072 0.000 1.119 149 G CA 0.596 45.449 45.100 -0.413 0.000 0.766 149 G HN 0.643 nan 8.290 nan 0.000 0.552 150 Y N -0.342 119.935 120.300 -0.039 0.000 2.616 150 Y HA 0.349 4.899 4.550 -0.001 0.000 0.296 150 Y C 0.813 176.749 175.900 0.060 0.000 1.154 150 Y CA -0.411 57.693 58.100 0.007 0.000 1.325 150 Y CB -0.102 38.349 38.460 -0.015 0.000 1.007 150 Y HN 0.205 nan 8.280 nan 0.000 0.542 151 E N 0.326 120.471 120.200 -0.093 0.000 3.167 151 E HA 0.111 4.461 4.350 -0.001 0.000 0.212 151 E C -0.174 176.494 176.600 0.115 0.000 1.143 151 E CA -0.454 55.984 56.400 0.063 0.000 1.002 151 E CB -0.113 29.589 29.700 0.003 0.000 1.315 151 E HN 0.288 nan 8.360 nan 0.000 0.422 152 F N 0.427 120.374 119.950 -0.004 0.000 2.134 152 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 152 F C 1.133 176.937 175.800 0.007 0.000 1.097 152 F CA 1.336 59.290 58.000 -0.077 0.000 1.264 152 F CB 0.099 38.960 39.000 -0.232 0.000 1.001 152 F HN 0.321 nan 8.300 nan 0.000 0.479 153 F N -0.387 119.693 119.950 0.216 0.000 2.811 153 F HA 0.075 4.601 4.527 -0.001 0.000 0.301 153 F C 1.455 177.239 175.800 -0.026 0.000 1.151 153 F CA 0.345 58.357 58.000 0.020 0.000 1.412 153 F CB -0.333 38.644 39.000 -0.039 0.000 1.113 153 F HN -0.107 nan 8.300 nan 0.000 0.579 154 L N -1.113 120.199 121.223 0.149 0.000 2.667 154 L HA 0.120 4.459 4.340 -0.001 0.000 0.232 154 L C 0.402 177.328 176.870 0.093 0.000 1.138 154 L CA 0.096 54.997 54.840 0.103 0.000 0.921 154 L CB -0.292 41.818 42.059 0.086 0.000 1.180 154 L HN 0.163 nan 8.230 nan 0.000 0.487 155 H N 1.492 120.539 119.070 -0.038 0.000 2.459 155 H HA 0.159 4.715 4.556 -0.001 0.000 0.332 155 H C -0.070 175.244 175.328 -0.023 0.000 1.094 155 H CA -0.382 55.608 56.048 -0.097 0.000 1.224 155 H CB 1.435 31.072 29.762 -0.208 0.000 1.449 155 H HN 0.144 nan 8.280 nan 0.000 0.484 156 N N 3.004 121.418 118.700 -0.476 0.000 2.235 156 N HA -0.021 4.718 4.740 -0.001 0.000 0.231 156 N C -0.798 174.377 175.510 -0.559 0.000 1.177 156 N CA -0.377 52.441 53.050 -0.387 0.000 0.874 156 N CB 0.389 38.718 38.487 -0.263 0.000 1.097 156 N HN 0.447 nan 8.380 nan 0.000 0.518 157 D N 0.456 120.289 120.400 -0.945 0.000 2.358 157 D HA 0.092 4.732 4.640 -0.001 0.000 0.224 157 D C 0.356 176.364 176.300 -0.488 0.000 1.123 157 D CA 0.065 53.715 54.000 -0.585 0.000 0.833 157 D CB 0.904 41.507 40.800 -0.328 0.000 0.946 157 D HN 0.327 nan 8.370 nan 0.000 0.505 158 V N -1.841 117.698 119.914 -0.625 0.000 3.046 158 V HA 0.519 4.639 4.120 -0.001 0.000 0.316 158 V C -0.054 175.646 176.094 -0.656 0.000 1.104 158 V CA -1.295 60.664 62.300 -0.568 0.000 1.006 158 V CB 2.080 33.515 31.823 -0.646 0.000 1.058 158 V HN -0.234 nan 8.190 nan 0.000 0.440 159 N N 1.437 119.832 118.700 -0.508 0.000 2.401 159 N HA 0.233 4.972 4.740 -0.001 0.000 0.255 159 N C -0.068 175.239 175.510 -0.338 0.000 1.110 159 N CA -0.295 52.544 53.050 -0.350 0.000 0.949 159 N CB 0.365 38.747 38.487 -0.176 0.000 1.110 159 N HN 0.883 nan 8.380 nan 0.000 0.490 160 W N 2.204 123.490 121.300 -0.023 0.000 3.077 160 W HA 0.105 4.765 4.660 -0.001 0.000 0.245 160 W C 1.399 177.983 176.519 0.109 0.000 1.316 160 W CA -0.417 56.943 57.345 0.026 0.000 1.537 160 W CB 0.176 29.636 29.460 -0.001 0.000 1.131 160 W HN 0.568 nan 8.180 nan 0.000 0.695 161 c N 1.065 119.840 118.600 0.291 0.000 2.539 161 c HA -0.102 4.468 4.570 -0.001 0.000 0.271 161 c C 2.677 176.867 174.090 0.166 0.000 1.412 161 c CA 0.493 56.967 56.329 0.242 0.000 1.729 161 c CB -1.800 40.861 42.510 0.251 0.000 1.739 161 c HN 0.518 nan 8.230 nan 0.000 0.570 162 M N 0.421 120.089 119.600 0.112 0.000 2.267 162 M HA -0.074 4.406 4.480 -0.001 0.000 0.263 162 M C 1.682 178.040 176.300 0.096 0.000 1.063 162 M CA 2.400 57.735 55.300 0.059 0.000 1.090 162 M CB -0.431 32.155 32.600 -0.022 0.000 1.392 162 M HN 0.213 nan 8.290 nan 0.000 0.422 163 A N 0.345 123.253 122.820 0.147 0.000 2.430 163 A HA 0.311 4.631 4.320 -0.001 0.000 0.243 163 A C 0.301 177.959 177.584 0.123 0.000 1.254 163 A CA -0.574 51.545 52.037 0.138 0.000 0.914 163 A CB -0.285 18.822 19.000 0.178 0.000 0.998 163 A HN 0.547 nan 8.150 nan 0.000 0.515 164 N N 0.124 118.899 118.700 0.125 0.000 2.399 164 N HA 0.001 4.740 4.740 -0.001 0.000 0.250 164 N C 0.848 176.404 175.510 0.078 0.000 1.272 164 N CA 0.090 53.203 53.050 0.106 0.000 0.928 164 N CB 0.691 39.246 38.487 0.114 0.000 1.158 164 N HN 0.493 nan 8.380 nan 0.000 0.463 165 E N 0.640 120.878 120.200 0.064 0.000 2.097 165 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 165 E C 0.086 176.713 176.600 0.044 0.000 1.000 165 E CA 1.174 57.603 56.400 0.048 0.000 0.804 165 E CB 0.199 29.922 29.700 0.037 0.000 0.740 165 E HN 0.415 nan 8.360 nan 0.000 0.454 166 N N -0.637 118.091 118.700 0.047 0.000 2.399 166 N HA 0.031 4.771 4.740 -0.001 0.000 0.284 166 N C -0.319 175.231 175.510 0.066 0.000 1.025 166 N CA 0.082 53.160 53.050 0.047 0.000 0.885 166 N CB 1.771 40.277 38.487 0.032 0.000 1.339 166 N HN 0.023 nan 8.380 nan 0.000 0.487 167 S N 1.011 116.754 115.700 0.072 0.000 2.593 167 S HA 0.020 4.489 4.470 -0.001 0.000 0.217 167 S C 0.500 175.173 174.600 0.122 0.000 0.966 167 S CA -0.139 58.118 58.200 0.095 0.000 0.914 167 S CB -0.356 62.890 63.200 0.076 0.000 0.776 167 S HN 0.485 nan 8.310 nan 0.000 0.523 168 T N 3.800 118.418 114.554 0.106 0.000 2.867 168 T HA 0.167 4.516 4.350 -0.001 0.000 0.297 168 T C -0.495 174.318 174.700 0.187 0.000 0.989 168 T CA -0.072 62.107 62.100 0.132 0.000 1.159 168 T CB -0.230 68.690 68.868 0.088 0.000 0.928 168 T HN 0.383 nan 8.240 nan 0.000 0.538 169 F N 3.878 123.888 119.950 0.101 0.000 2.445 169 F HA 0.309 4.836 4.527 -0.001 0.000 0.359 169 F C 0.982 176.906 175.800 0.207 0.000 1.101 169 F CA -0.559 57.521 58.000 0.133 0.000 1.177 169 F CB 0.677 39.732 39.000 0.092 0.000 1.110 169 F HN 0.720 nan 8.300 nan 0.000 0.522 170 H N 5.116 123.796 119.070 -0.649 0.000 2.393 170 H HA 0.269 4.824 4.556 -0.001 0.000 0.307 170 H C 0.013 174.955 175.328 -0.643 0.000 1.038 170 H CA 1.150 56.914 56.048 -0.473 0.000 1.351 170 H CB 0.419 30.034 29.762 -0.245 0.000 1.464 170 H HN 0.701 nan 8.280 nan 0.000 0.575 171 c N -2.265 115.795 118.600 -0.900 0.000 3.295 171 c HA 0.691 5.261 4.570 -0.001 0.000 0.341 171 c C -0.302 173.650 174.090 -0.229 0.000 1.418 171 c CA -0.344 55.669 56.329 -0.526 0.000 1.240 171 c CB 1.386 43.700 42.510 -0.327 0.000 1.562 171 c HN 0.474 nan 8.230 nan 0.000 0.457 172 T N -0.416 114.181 114.554 0.071 0.000 2.883 172 T HA 0.867 5.217 4.350 -0.001 0.000 0.296 172 T C -0.714 174.058 174.700 0.121 0.000 1.117 172 T CA 0.403 62.621 62.100 0.198 0.000 1.006 172 T CB 2.079 71.143 68.868 0.326 0.000 1.191 172 T HN 1.485 nan 8.240 nan 0.000 0.508 173 T N 0.182 114.838 114.554 0.171 0.000 2.665 173 T HA 0.621 4.971 4.350 -0.001 0.000 0.303 173 T C -1.782 173.061 174.700 0.238 0.000 1.334 173 T CA -0.455 61.740 62.100 0.158 0.000 1.011 173 T CB 1.214 70.153 68.868 0.118 0.000 1.573 173 T HN 0.522 nan 8.240 nan 0.000 0.492 174 S N 1.229 117.053 115.700 0.206 0.000 2.774 174 S HA 0.584 5.053 4.470 -0.001 0.000 0.297 174 S C -0.912 173.655 174.600 -0.056 0.000 1.143 174 S CA -0.540 57.701 58.200 0.068 0.000 1.090 174 S CB 1.225 64.547 63.200 0.203 0.000 1.019 174 S HN 0.591 nan 8.310 nan 0.000 0.482 175 V N 4.085 123.938 119.914 -0.102 0.000 2.394 175 V HA 0.380 4.499 4.120 -0.001 0.000 0.282 175 V C -0.090 175.930 176.094 -0.123 0.000 1.031 175 V CA -0.823 61.435 62.300 -0.071 0.000 0.881 175 V CB 1.337 33.164 31.823 0.006 0.000 0.982 175 V HN 0.743 nan 8.190 nan 0.000 0.451 176 L N 6.254 127.413 121.223 -0.107 0.000 2.369 176 L HA 0.274 4.613 4.340 -0.001 0.000 0.279 176 L C 0.792 177.645 176.870 -0.029 0.000 1.108 176 L CA 0.806 55.595 54.840 -0.085 0.000 0.852 176 L CB 1.176 43.183 42.059 -0.086 0.000 1.169 176 L HN 0.493 nan 8.230 nan 0.000 0.452 177 V N 4.712 124.623 119.914 -0.005 0.000 2.331 177 V HA 0.489 4.608 4.120 -0.001 0.000 0.242 177 V C 1.212 177.340 176.094 0.056 0.000 1.034 177 V CA 1.135 63.444 62.300 0.014 0.000 1.027 177 V CB -0.728 31.095 31.823 0.001 0.000 0.667 177 V HN 1.014 nan 8.190 nan 0.000 0.457 178 G N -1.439 107.433 108.800 0.120 0.000 2.323 178 G HA2 0.285 4.245 3.960 -0.001 0.000 0.291 178 G HA3 0.285 4.245 3.960 -0.001 0.000 0.291 178 G C -1.505 173.537 174.900 0.236 0.000 1.278 178 G CA -0.935 44.273 45.100 0.181 0.000 0.860 178 G HN 0.102 nan 8.290 nan 0.000 0.504 179 L N 1.152 122.449 121.223 0.123 0.000 2.490 179 L HA 0.441 4.780 4.340 -0.001 0.000 0.274 179 L C 1.492 178.315 176.870 -0.077 0.000 1.201 179 L CA 0.149 54.916 54.840 -0.123 0.000 0.869 179 L CB 0.717 42.683 42.059 -0.155 0.000 1.123 179 L HN 0.915 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 4.320 4.320 -0.001 0.000 0.244 180 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 180 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486