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 1pbk_1_A DATA FIRST_RESID 109 DATA SEQUENCE PKYTKSVLKK GDKTNFPKKG DVVHCWYTGT LQDGTVFDTN IQTSAKKKKN DATA SEQUENCE AKPLSFKVGV GKVIRGWDEA LLTMSKGEKA RLEIEPEWAY GKKGQPDAKI DATA SEQUENCE PPNAKLTFEV ELVDID 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 176.753 177.300 -0.912 0.000 1.155 109 P CA 0.000 62.826 63.100 -0.456 0.000 0.800 109 P CB 0.000 31.567 31.700 -0.221 0.000 0.726 110 K N -0.452 118.903 120.400 -1.741 0.000 2.994 110 K HA 0.200 nan 4.320 nan 0.000 0.231 110 K C -1.256 175.079 176.600 -0.442 0.000 1.174 110 K CA 0.195 55.860 56.287 -1.037 0.000 1.221 110 K CB -0.387 31.409 32.500 -1.172 0.000 1.166 110 K HN 0.328 6.351 8.250 -3.711 0.000 0.453 111 Y N -5.804 114.315 120.300 -0.301 0.000 2.634 111 Y HA 0.800 nan 4.550 nan 0.000 0.340 111 Y C -1.543 174.331 175.900 -0.044 0.000 1.058 111 Y CA -2.960 55.111 58.100 -0.048 0.000 1.081 111 Y CB 2.235 40.760 38.460 0.109 0.000 1.295 111 Y HN -0.611 7.218 8.280 -0.621 0.079 0.487 112 T N 1.762 116.362 114.554 0.077 0.000 2.881 112 T HA 0.262 nan 4.350 nan 0.000 0.290 112 T C -2.526 172.284 174.700 0.185 0.000 1.000 112 T CA -0.429 61.668 62.100 -0.005 0.000 0.978 112 T CB 1.643 70.509 68.868 -0.003 0.000 0.997 112 T HN 0.650 9.041 8.240 0.253 0.000 0.443 113 K N 5.219 125.711 120.400 0.154 0.000 2.345 113 K HA 0.521 nan 4.320 nan 0.000 0.255 113 K C -1.561 175.097 176.600 0.096 0.000 0.934 113 K CA -1.954 54.444 56.287 0.185 0.000 0.801 113 K CB 2.446 35.117 32.500 0.285 0.000 1.137 113 K HN 0.237 8.516 8.250 0.049 0.000 0.424 114 S N 6.716 122.462 115.700 0.077 0.000 2.473 114 S HA 0.275 nan 4.470 nan 0.000 0.307 114 S C -1.556 173.074 174.600 0.051 0.000 1.094 114 S CA -1.016 57.216 58.200 0.054 0.000 1.070 114 S CB 2.149 65.375 63.200 0.044 0.000 1.019 114 S HN 0.288 8.648 8.310 0.082 0.000 0.480 115 V N 5.396 125.337 119.914 0.045 0.000 2.488 115 V HA 0.221 nan 4.120 nan 0.000 0.277 115 V C -0.498 175.615 176.094 0.031 0.000 1.046 115 V CA 0.866 63.189 62.300 0.038 0.000 0.986 115 V CB -0.182 31.665 31.823 0.039 0.000 0.989 115 V HN 0.732 8.948 8.190 0.043 0.000 0.475 116 L N 7.912 129.153 121.223 0.029 0.000 2.467 116 L HA 0.274 nan 4.340 nan 0.000 0.213 116 L C -0.462 176.422 176.870 0.022 0.000 1.053 116 L CA 1.245 56.101 54.840 0.027 0.000 0.847 116 L CB 1.654 43.731 42.059 0.030 0.000 1.075 116 L HN 0.470 8.717 8.230 0.029 0.000 0.479 117 K N -1.735 118.678 120.400 0.021 0.000 2.535 117 K HA 0.145 nan 4.320 nan 0.000 0.251 117 K C -1.798 174.808 176.600 0.011 0.000 0.942 117 K CA -0.913 55.384 56.287 0.016 0.000 0.798 117 K CB 3.491 36.002 32.500 0.019 0.000 1.267 117 K HN -0.301 7.962 8.250 0.022 0.000 0.434 118 K N 4.461 124.866 120.400 0.008 0.000 2.298 118 K HA 0.099 nan 4.320 nan 0.000 0.280 118 K C -0.511 176.080 176.600 -0.015 0.000 1.032 118 K CA -0.154 56.135 56.287 0.002 0.000 0.958 118 K CB 0.458 32.963 32.500 0.008 0.000 0.978 118 K HN 0.281 8.536 8.250 0.009 0.000 0.472 119 G N 2.798 111.574 108.800 -0.041 0.000 2.489 119 G HA2 0.049 nan 3.960 nan 0.000 0.271 119 G HA3 0.049 nan 3.960 nan 0.000 0.271 119 G C -0.905 173.946 174.900 -0.082 0.000 1.427 119 G CA -0.625 44.429 45.100 -0.078 0.000 1.057 119 G HN 0.298 8.566 8.290 -0.038 0.000 0.532 120 D N -2.648 117.680 120.400 -0.119 0.000 2.347 120 D HA -0.091 nan 4.640 nan 0.000 0.215 120 D C 0.905 177.148 176.300 -0.095 0.000 0.976 120 D CA -0.003 53.942 54.000 -0.093 0.000 0.884 120 D CB 0.352 41.099 40.800 -0.087 0.000 0.915 120 D HN -0.151 8.132 8.370 -0.145 0.000 0.526 121 K N -4.533 115.764 120.400 -0.172 0.000 3.130 121 K HA -0.367 nan 4.320 nan 0.000 0.282 121 K C -0.115 176.507 176.600 0.036 0.000 1.145 121 K CA 1.307 57.551 56.287 -0.072 0.000 0.831 121 K CB -1.488 31.052 32.500 0.066 0.000 1.226 121 K HN -0.148 7.899 8.250 -0.241 0.058 0.478 122 T N -3.752 110.752 114.554 -0.085 0.000 3.028 122 T HA 0.104 nan 4.350 nan 0.000 0.250 122 T C -0.211 174.533 174.700 0.074 0.000 0.979 122 T CA 1.354 63.497 62.100 0.071 0.000 1.004 122 T CB 1.768 70.653 68.868 0.028 0.000 1.120 122 T HN -0.048 8.284 8.240 -0.154 -0.184 0.482 123 N N 3.224 121.824 118.700 -0.165 0.000 2.476 123 N HA 0.321 nan 4.740 nan 0.000 0.257 123 N C -2.176 173.177 175.510 -0.262 0.000 0.970 123 N CA -0.206 52.796 53.050 -0.080 0.000 0.938 123 N CB 1.779 40.217 38.487 -0.081 0.000 1.144 123 N HN -0.075 8.430 8.380 -0.324 -0.319 0.500 124 F N 2.228 122.173 119.950 -0.010 0.000 2.522 124 F HA 0.354 nan 4.527 nan 0.000 0.324 124 F C -2.015 173.772 175.800 -0.022 0.000 1.077 124 F CA -3.019 54.973 58.000 -0.013 0.000 0.944 124 F CB 2.378 41.375 39.000 -0.006 0.000 1.175 124 F HN -0.098 8.403 8.300 0.335 0.000 0.468 125 P HA 0.151 nan 4.420 nan 0.000 0.285 125 P C -1.941 175.400 177.300 0.067 0.000 1.259 125 P CA -0.817 62.319 63.100 0.059 0.000 0.794 125 P CB 0.740 32.436 31.700 -0.008 0.000 0.940 126 K N 3.070 123.491 120.400 0.035 0.000 2.106 126 K HA 0.266 nan 4.320 nan 0.000 0.246 126 K C 0.982 177.584 176.600 0.004 0.000 0.987 126 K CA -1.646 54.654 56.287 0.020 0.000 0.904 126 K CB 1.637 34.146 32.500 0.016 0.000 1.071 126 K HN 0.002 8.590 8.250 0.024 -0.323 0.453 127 K N 1.872 122.274 120.400 0.003 0.000 2.228 127 K HA -0.345 nan 4.320 nan 0.000 0.205 127 K C 0.717 177.312 176.600 -0.009 0.000 1.045 127 K CA 2.537 58.823 56.287 -0.001 0.000 0.931 127 K CB -0.461 32.038 32.500 -0.002 0.000 0.727 127 K HN 0.528 8.782 8.250 0.006 0.000 0.458 128 G N -2.994 105.800 108.800 -0.011 0.000 2.459 128 G HA2 -0.229 nan 3.960 nan 0.000 0.217 128 G HA3 -0.229 nan 3.960 nan 0.000 0.217 128 G C -0.344 174.536 174.900 -0.032 0.000 1.183 128 G CA 0.362 45.452 45.100 -0.017 0.000 0.776 128 G HN -0.296 7.967 8.290 -0.007 0.023 0.552 129 D N 0.039 120.412 120.400 -0.045 0.000 2.360 129 D HA 0.119 nan 4.640 nan 0.000 0.242 129 D C -0.926 175.291 176.300 -0.138 0.000 1.184 129 D CA 0.896 54.852 54.000 -0.073 0.000 0.930 129 D CB 1.039 41.799 40.800 -0.067 0.000 1.161 129 D HN -0.274 7.936 8.370 -0.037 0.138 0.447 130 V N -0.321 119.493 119.914 -0.166 0.000 2.407 130 V HA 0.572 nan 4.120 nan 0.000 0.278 130 V C -0.437 175.381 176.094 -0.459 0.000 1.037 130 V CA -0.567 61.557 62.300 -0.293 0.000 0.900 130 V CB 0.512 32.220 31.823 -0.193 0.000 0.983 130 V HN -0.006 8.010 8.190 -0.115 0.105 0.459 131 V N 2.455 121.949 119.914 -0.700 0.000 2.630 131 V HA 0.769 nan 4.120 nan 0.000 0.305 131 V C -1.042 174.474 176.094 -0.964 0.000 1.046 131 V CA -2.952 58.911 62.300 -0.728 0.000 0.934 131 V CB 1.516 32.981 31.823 -0.596 0.000 1.003 131 V HN 0.643 8.344 8.190 -0.815 0.000 0.451 132 H N 2.021 120.941 119.070 -0.251 0.000 2.511 132 H HA 0.604 nan 4.556 nan 0.000 0.328 132 H C -1.309 173.888 175.328 -0.220 0.000 1.044 132 H CA -1.694 54.215 56.048 -0.231 0.000 1.212 132 H CB 1.020 30.647 29.762 -0.225 0.000 1.428 132 H HN 0.398 8.437 8.280 -0.402 0.000 0.483 133 C N 3.142 122.370 119.300 -0.121 0.000 2.547 133 C HA 0.558 nan 4.460 nan 0.000 0.313 133 C C -1.593 173.406 174.990 0.014 0.000 1.191 133 C CA -0.591 58.431 59.018 0.008 0.000 1.474 133 C CB 3.102 31.047 27.740 0.341 0.000 2.081 133 C HN 0.901 8.975 8.230 -0.085 0.106 0.476 134 W N 2.322 123.779 121.300 0.262 0.000 2.512 134 W HA 0.680 nan 4.660 nan 0.000 0.335 134 W C -1.598 175.130 176.519 0.348 0.000 1.088 134 W CA -1.677 55.805 57.345 0.228 0.000 1.236 134 W CB 2.392 31.916 29.460 0.108 0.000 1.307 134 W HN 0.377 8.655 8.180 0.165 0.000 0.567 135 Y N -4.370 116.223 120.300 0.487 0.000 2.670 135 Y HA 0.723 nan 4.550 nan 0.000 0.334 135 Y C -2.523 173.567 175.900 0.317 0.000 1.185 135 Y CA -1.852 56.508 58.100 0.432 0.000 1.053 135 Y CB 2.372 41.218 38.460 0.644 0.000 1.298 135 Y HN 0.769 9.496 8.280 0.233 -0.307 0.459 136 T N 1.053 115.868 114.554 0.435 0.000 3.032 136 T HA 0.544 nan 4.350 nan 0.000 0.312 136 T C -1.844 172.938 174.700 0.136 0.000 1.078 136 T CA -0.102 62.091 62.100 0.154 0.000 1.028 136 T CB 3.110 72.000 68.868 0.037 0.000 1.091 136 T HN 0.294 8.880 8.240 0.577 0.000 0.457 137 G N 2.737 111.360 108.800 -0.295 0.000 2.513 137 G HA2 0.823 nan 3.960 nan 0.000 0.317 137 G HA3 0.823 nan 3.960 nan 0.000 0.317 137 G C -2.541 171.706 174.900 -1.088 0.000 1.277 137 G CA -1.371 43.123 45.100 -1.010 0.000 0.955 137 G HN 0.776 8.843 8.290 -0.370 0.000 0.484 138 T N 0.353 114.592 114.554 -0.525 0.000 2.907 138 T HA 0.832 nan 4.350 nan 0.000 0.292 138 T C -1.268 173.514 174.700 0.137 0.000 1.043 138 T CA -2.203 59.799 62.100 -0.163 0.000 1.003 138 T CB 2.814 71.632 68.868 -0.083 0.000 1.084 138 T HN 0.612 8.591 8.240 -0.436 0.000 0.483 139 L N 0.621 121.976 121.223 0.219 0.000 2.448 139 L HA 0.365 nan 4.340 nan 0.000 0.258 139 L C 1.310 178.238 176.870 0.097 0.000 1.104 139 L CA -2.083 52.873 54.840 0.192 0.000 0.800 139 L CB 1.586 43.756 42.059 0.185 0.000 1.241 139 L HN 0.517 8.846 8.230 0.166 0.000 0.472 140 Q N 1.334 121.179 119.800 0.074 0.000 2.152 140 Q HA -0.395 nan 4.340 nan 0.000 0.206 140 Q C 0.530 176.555 176.000 0.041 0.000 0.985 140 Q CA 3.069 58.903 55.803 0.053 0.000 0.863 140 Q CB -0.146 28.619 28.738 0.044 0.000 0.904 140 Q HN 0.870 9.185 8.270 0.075 0.000 0.422 141 D N -5.520 114.904 120.400 0.040 0.000 2.340 141 D HA -0.050 nan 4.640 nan 0.000 0.220 141 D C 0.668 176.984 176.300 0.027 0.000 1.039 141 D CA -0.442 53.576 54.000 0.030 0.000 0.866 141 D CB -0.597 40.221 40.800 0.029 0.000 0.913 141 D HN -0.419 7.940 8.370 0.049 0.040 0.523 142 G N -1.331 107.488 108.800 0.030 0.000 2.238 142 G HA2 -0.317 nan 3.960 nan 0.000 0.217 142 G HA3 -0.317 nan 3.960 nan 0.000 0.217 142 G C -0.492 174.415 174.900 0.012 0.000 0.996 142 G CA 0.010 45.120 45.100 0.017 0.000 0.632 142 G HN -0.007 8.128 8.290 0.041 0.180 0.503 143 T N 1.292 115.864 114.554 0.029 0.000 2.817 143 T HA -0.001 nan 4.350 nan 0.000 0.295 143 T C 0.409 175.117 174.700 0.014 0.000 0.958 143 T CA -0.078 62.038 62.100 0.027 0.000 1.157 143 T CB -0.124 68.772 68.868 0.047 0.000 0.898 143 T HN -0.302 8.239 8.240 0.041 -0.276 0.536 144 V N 6.674 126.560 119.914 -0.047 0.000 2.458 144 V HA 0.007 nan 4.120 nan 0.000 0.287 144 V C -0.596 175.428 176.094 -0.117 0.000 1.009 144 V CA 0.546 62.755 62.300 -0.152 0.000 1.091 144 V CB -0.389 31.338 31.823 -0.160 0.000 0.960 144 V HN 0.396 8.564 8.190 -0.037 0.000 0.476 145 F N 5.010 124.960 119.950 -0.001 0.000 2.664 145 F HA 0.284 nan 4.527 nan 0.000 0.296 145 F C -1.251 174.581 175.800 0.053 0.000 1.125 145 F CA -0.701 57.309 58.000 0.016 0.000 1.444 145 F CB 1.052 40.056 39.000 0.007 0.000 1.114 145 F HN 0.270 8.130 8.300 -0.734 0.000 0.576 146 D N -2.429 117.753 120.400 -0.365 0.000 2.706 146 D HA 0.191 nan 4.640 nan 0.000 0.227 146 D C -2.504 173.721 176.300 -0.125 0.000 1.233 146 D CA 0.121 54.088 54.000 -0.056 0.000 0.768 146 D CB 3.206 44.176 40.800 0.285 0.000 1.490 146 D HN -0.702 7.195 8.370 -0.740 0.030 0.458 147 T N 0.757 115.232 114.554 -0.132 0.000 2.868 147 T HA 0.502 nan 4.350 nan 0.000 0.306 147 T C -1.044 173.415 174.700 -0.403 0.000 1.224 147 T CA -0.472 61.457 62.100 -0.286 0.000 1.012 147 T CB 2.927 71.692 68.868 -0.173 0.000 1.221 147 T HN -0.154 8.039 8.240 -0.078 0.000 0.499 148 N N 1.260 119.629 118.700 -0.552 0.000 2.171 148 N HA 0.136 nan 4.740 nan 0.000 0.212 148 N C 0.214 175.718 175.510 -0.010 0.000 1.184 148 N CA -0.354 52.581 53.050 -0.193 0.000 0.888 148 N CB 1.396 39.832 38.487 -0.085 0.000 1.038 148 N HN 0.406 8.354 8.380 -0.721 0.000 0.517 149 I N 0.829 121.332 120.570 -0.113 0.000 2.496 149 I HA -0.107 nan 4.170 nan 0.000 0.285 149 I C -0.909 175.085 176.117 -0.205 0.000 1.080 149 I CA 0.990 62.152 61.300 -0.231 0.000 1.404 149 I CB 0.554 38.421 38.000 -0.222 0.000 1.403 149 I HN -0.888 7.161 8.210 -0.170 0.059 0.539 150 Q N 6.543 126.179 119.800 -0.273 0.000 2.337 150 Q HA 0.133 nan 4.340 nan 0.000 0.266 150 Q C -0.587 175.317 176.000 -0.160 0.000 1.023 150 Q CA -0.229 55.475 55.803 -0.165 0.000 0.829 150 Q CB 1.348 30.014 28.738 -0.120 0.000 1.306 150 Q HN -0.048 7.957 8.270 -0.442 0.000 0.449 151 T N 5.891 120.383 114.554 -0.104 0.000 3.037 151 T HA 0.329 nan 4.350 nan 0.000 0.251 151 T C 0.689 175.351 174.700 -0.064 0.000 1.079 151 T CA 0.706 62.755 62.100 -0.086 0.000 1.067 151 T CB -0.118 68.709 68.868 -0.069 0.000 0.948 151 T HN 0.497 8.685 8.240 -0.085 0.000 0.496 152 S N 2.630 118.300 115.700 -0.051 0.000 2.335 152 S HA -0.203 nan 4.470 nan 0.000 0.217 152 S C -0.541 174.038 174.600 -0.035 0.000 1.032 152 S CA 1.896 60.076 58.200 -0.034 0.000 0.985 152 S CB 0.509 63.697 63.200 -0.020 0.000 0.896 152 S HN -0.113 8.367 8.310 -0.052 -0.201 0.445 153 A N -1.523 121.273 122.820 -0.039 0.000 2.589 153 A HA 0.088 nan 4.320 nan 0.000 0.296 153 A C -1.797 175.754 177.584 -0.055 0.000 1.062 153 A CA -0.691 51.325 52.037 -0.035 0.000 0.686 153 A CB 2.380 21.376 19.000 -0.007 0.000 1.282 153 A HN -0.861 7.265 8.150 -0.041 0.000 0.404 154 K N -1.541 118.819 120.400 -0.066 0.000 2.379 154 K HA -0.087 nan 4.320 nan 0.000 0.194 154 K C -0.557 176.080 176.600 0.062 0.000 1.031 154 K CA 0.846 57.102 56.287 -0.051 0.000 1.037 154 K CB 0.404 32.838 32.500 -0.111 0.000 0.824 154 K HN 0.341 8.552 8.250 -0.065 0.000 0.516 155 K N 0.474 120.895 120.400 0.036 0.000 2.265 155 K HA 0.149 nan 4.320 nan 0.000 0.267 155 K C -1.622 175.003 176.600 0.043 0.000 0.994 155 K CA -0.718 55.592 56.287 0.039 0.000 0.860 155 K CB 1.857 34.366 32.500 0.014 0.000 1.099 155 K HN -0.712 7.504 8.250 0.023 0.048 0.448 156 K N 4.082 124.511 120.400 0.048 0.000 2.367 156 K HA 0.247 nan 4.320 nan 0.000 0.263 156 K C -0.924 175.722 176.600 0.077 0.000 1.000 156 K CA -1.157 55.165 56.287 0.058 0.000 0.891 156 K CB 1.074 33.595 32.500 0.035 0.000 1.117 156 K HN -0.130 8.145 8.250 0.042 0.000 0.443 157 K N 0.452 120.933 120.400 0.136 0.000 3.035 157 K HA -0.450 nan 4.320 nan 0.000 0.262 157 K C -1.275 175.416 176.600 0.152 0.000 1.024 157 K CA 0.903 57.294 56.287 0.174 0.000 0.748 157 K CB -1.667 30.874 32.500 0.068 0.000 1.247 157 K HN 0.416 8.766 8.250 0.167 0.000 0.482 158 N N -1.440 117.342 118.700 0.138 0.000 2.564 158 N HA 0.142 nan 4.740 nan 0.000 0.248 158 N C -2.088 173.487 175.510 0.108 0.000 0.986 158 N CA -1.241 51.870 53.050 0.101 0.000 0.921 158 N CB 1.337 39.859 38.487 0.059 0.000 1.136 158 N HN -0.494 7.903 8.380 0.139 0.066 0.509 159 A N 3.902 126.804 122.820 0.136 0.000 2.280 159 A HA -0.003 nan 4.320 nan 0.000 0.268 159 A C -0.923 176.822 177.584 0.268 0.000 1.111 159 A CA -0.567 51.570 52.037 0.166 0.000 0.814 159 A CB 1.028 20.117 19.000 0.149 0.000 1.093 159 A HN -0.227 7.989 8.150 0.110 0.000 0.498 160 K N -0.742 119.764 120.400 0.178 0.000 2.174 160 K HA 0.197 nan 4.320 nan 0.000 0.275 160 K C -1.988 174.613 176.600 0.002 0.000 1.015 160 K CA -2.664 53.681 56.287 0.096 0.000 0.933 160 K CB -0.223 32.306 32.500 0.049 0.000 1.025 160 K HN 0.094 8.430 8.250 0.144 0.000 0.463 161 P HA 0.105 nan 4.420 nan 0.000 0.270 161 P C -1.265 175.958 177.300 -0.128 0.000 1.223 161 P CA -0.348 62.361 63.100 -0.652 0.000 0.785 161 P CB 0.644 31.658 31.700 -1.144 0.000 0.923 162 L N 0.966 122.210 121.223 0.035 0.000 2.461 162 L HA -0.023 nan 4.340 nan 0.000 0.272 162 L C -0.971 175.968 176.870 0.115 0.000 1.197 162 L CA 1.060 56.012 54.840 0.186 0.000 0.836 162 L CB 0.616 42.893 42.059 0.363 0.000 1.105 162 L HN 0.036 8.293 8.230 0.045 0.000 0.477 163 S N 6.002 121.777 115.700 0.125 0.000 2.547 163 S HA 0.771 nan 4.470 nan 0.000 0.281 163 S C -1.496 173.149 174.600 0.075 0.000 1.118 163 S CA -0.374 57.784 58.200 -0.070 0.000 0.947 163 S CB 1.766 64.966 63.200 -0.001 0.000 1.053 163 S HN -0.034 8.380 8.310 0.175 0.000 0.482 164 F N 0.578 120.446 119.950 -0.136 0.000 2.877 164 F HA 0.395 nan 4.527 nan 0.000 0.319 164 F C -2.755 172.981 175.800 -0.107 0.000 1.174 164 F CA -1.368 56.569 58.000 -0.106 0.000 0.903 164 F CB 2.194 41.125 39.000 -0.115 0.000 1.357 164 F HN 0.030 7.904 8.300 -0.711 0.000 0.472 165 K N -0.572 119.848 120.400 0.034 0.000 2.185 165 K HA 0.614 nan 4.320 nan 0.000 0.269 165 K C -0.722 175.925 176.600 0.077 0.000 0.987 165 K CA -1.177 55.084 56.287 -0.044 0.000 0.865 165 K CB 1.171 33.669 32.500 -0.004 0.000 1.090 165 K HN -0.119 8.236 8.250 0.174 0.000 0.450 166 V N -2.609 117.293 119.914 -0.020 0.000 2.881 166 V HA 0.106 nan 4.120 nan 0.000 0.303 166 V C 0.920 177.048 176.094 0.057 0.000 1.070 166 V CA -0.525 61.824 62.300 0.082 0.000 1.074 166 V CB -0.550 31.285 31.823 0.021 0.000 1.012 166 V HN 0.279 8.403 8.190 -0.110 0.000 0.482 167 G N 1.595 110.427 108.800 0.053 0.000 2.245 167 G HA2 -0.317 nan 3.960 nan 0.000 0.264 167 G HA3 -0.317 nan 3.960 nan 0.000 0.264 167 G C -0.365 174.529 174.900 -0.009 0.000 0.985 167 G CA 1.220 46.325 45.100 0.008 0.000 0.625 167 G HN 0.239 8.821 8.290 0.081 -0.243 0.536 168 V N -4.305 115.611 119.914 0.003 0.000 3.376 168 V HA 0.441 nan 4.120 nan 0.000 0.313 168 V C 0.405 176.481 176.094 -0.030 0.000 1.393 168 V CA -2.012 60.281 62.300 -0.013 0.000 1.125 168 V CB -1.173 30.649 31.823 -0.002 0.000 1.037 168 V HN -0.245 7.853 8.190 0.031 0.110 0.440 169 G N 0.869 109.639 108.800 -0.051 0.000 2.143 169 G HA2 -0.386 nan 3.960 nan 0.000 0.249 169 G HA3 -0.386 nan 3.960 nan 0.000 0.249 169 G C 0.478 175.317 174.900 -0.102 0.000 0.981 169 G CA 0.496 45.540 45.100 -0.094 0.000 0.665 169 G HN 0.014 8.484 8.290 -0.034 -0.199 0.528 170 K N -1.695 118.660 120.400 -0.076 0.000 2.211 170 K HA -0.100 nan 4.320 nan 0.000 0.203 170 K C 0.257 176.702 176.600 -0.260 0.000 1.050 170 K CA 1.080 57.303 56.287 -0.107 0.000 0.945 170 K CB 0.408 32.904 32.500 -0.006 0.000 0.732 170 K HN 0.460 8.635 8.250 -0.026 0.059 0.451 171 V N -7.028 112.671 119.914 -0.358 0.000 3.158 171 V HA 0.288 nan 4.120 nan 0.000 0.315 171 V C -0.876 174.973 176.094 -0.410 0.000 1.148 171 V CA -3.642 58.324 62.300 -0.557 0.000 1.042 171 V CB 2.886 34.121 31.823 -0.980 0.000 1.101 171 V HN -0.828 7.171 8.190 -0.248 0.042 0.448 172 I N -6.188 114.095 120.570 -0.479 0.000 2.948 172 I HA 0.047 nan 4.170 nan 0.000 0.290 172 I C 0.854 176.812 176.117 -0.265 0.000 1.226 172 I CA 0.330 61.391 61.300 -0.398 0.000 1.413 172 I CB 0.230 37.929 38.000 -0.501 0.000 1.352 172 I HN -0.296 7.544 8.210 -0.617 0.000 0.597 173 R N 5.024 125.351 120.500 -0.289 0.000 2.103 173 R HA -0.380 nan 4.340 nan 0.000 0.242 173 R C 1.889 178.046 176.300 -0.237 0.000 1.142 173 R CA 2.835 58.692 56.100 -0.405 0.000 0.960 173 R CB -0.531 29.311 30.300 -0.764 0.000 0.858 173 R HN 0.717 8.803 8.270 -0.307 0.000 0.439 174 G N -2.679 106.167 108.800 0.076 0.000 2.476 174 G HA2 -0.328 nan 3.960 nan 0.000 0.218 174 G HA3 -0.328 nan 3.960 nan 0.000 0.218 174 G C 1.082 175.944 174.900 -0.064 0.000 1.164 174 G CA 2.071 47.312 45.100 0.234 0.000 0.768 174 G HN 0.174 8.520 8.290 0.092 0.000 0.560 175 W N 1.047 122.180 121.300 -0.279 0.000 2.381 175 W HA -0.217 nan 4.660 nan 0.000 0.301 175 W C 1.922 178.313 176.519 -0.213 0.000 1.205 175 W CA 4.026 61.188 57.345 -0.305 0.000 1.285 175 W CB 0.001 29.214 29.460 -0.412 0.000 1.133 175 W HN -0.528 7.751 8.180 0.166 0.000 0.521 176 D N -1.316 119.112 120.400 0.048 0.000 2.104 176 D HA -0.325 nan 4.640 nan 0.000 0.194 176 D C 2.795 179.083 176.300 -0.021 0.000 0.994 176 D CA 3.700 57.710 54.000 0.016 0.000 0.830 176 D CB -0.321 40.435 40.800 -0.073 0.000 0.959 176 D HN -0.299 8.068 8.370 -0.006 0.000 0.452 177 E N -1.333 118.821 120.200 -0.076 0.000 2.107 177 E HA -0.240 nan 4.350 nan 0.000 0.191 177 E C 2.089 178.635 176.600 -0.090 0.000 0.982 177 E CA 2.361 58.757 56.400 -0.006 0.000 0.809 177 E CB 0.237 30.051 29.700 0.190 0.000 0.756 177 E HN -0.225 8.066 8.360 -0.116 0.000 0.459 178 A N -0.827 121.755 122.820 -0.397 0.000 2.014 178 A HA -0.112 nan 4.320 nan 0.000 0.218 178 A C 2.580 180.070 177.584 -0.156 0.000 1.163 178 A CA 2.680 54.451 52.037 -0.443 0.000 0.652 178 A CB -0.391 18.176 19.000 -0.723 0.000 0.808 178 A HN -0.282 7.590 8.150 -0.463 0.000 0.449 179 L N -1.539 119.623 121.223 -0.101 0.000 2.141 179 L HA -0.212 nan 4.340 nan 0.000 0.209 179 L C 2.170 179.058 176.870 0.030 0.000 1.094 179 L CA 2.760 57.586 54.840 -0.024 0.000 0.763 179 L CB -1.378 40.721 42.059 0.067 0.000 0.908 179 L HN 0.326 8.481 8.230 -0.099 0.015 0.437 180 L N -3.310 117.942 121.223 0.047 0.000 2.265 180 L HA -0.268 nan 4.340 nan 0.000 0.215 180 L C 0.896 177.849 176.870 0.137 0.000 1.117 180 L CA 2.102 56.991 54.840 0.082 0.000 0.782 180 L CB -0.788 41.308 42.059 0.061 0.000 0.914 180 L HN -0.585 7.644 8.230 0.026 0.017 0.441 181 T N -8.795 105.846 114.554 0.145 0.000 3.086 181 T HA 0.083 nan 4.350 nan 0.000 0.250 181 T C 0.130 175.008 174.700 0.297 0.000 1.074 181 T CA -0.665 61.558 62.100 0.205 0.000 0.988 181 T CB 0.457 69.430 68.868 0.176 0.000 0.988 181 T HN -0.591 7.558 8.240 0.099 0.150 0.530 182 M N 2.143 121.866 119.600 0.204 0.000 2.367 182 M HA 0.173 nan 4.480 nan 0.000 0.339 182 M C -0.768 175.465 176.300 -0.111 0.000 1.177 182 M CA -0.250 55.091 55.300 0.067 0.000 1.068 182 M CB 2.184 34.773 32.600 -0.017 0.000 1.602 182 M HN -0.454 7.770 8.290 0.161 0.163 0.457 183 S N 0.416 115.897 115.700 -0.366 0.000 2.690 183 S HA 0.346 nan 4.470 nan 0.000 0.291 183 S C -0.721 173.691 174.600 -0.314 0.000 1.138 183 S CA -1.587 56.207 58.200 -0.676 0.000 1.013 183 S CB 2.444 65.071 63.200 -0.955 0.000 1.053 183 S HN 0.075 8.501 8.310 -0.215 -0.245 0.539 184 K N 0.536 120.775 120.400 -0.270 0.000 2.466 184 K HA -0.441 nan 4.320 nan 0.000 0.278 184 K C 0.548 177.086 176.600 -0.102 0.000 1.048 184 K CA 1.429 57.631 56.287 -0.141 0.000 1.088 184 K CB 0.024 32.457 32.500 -0.112 0.000 0.884 184 K HN 0.068 8.116 8.250 -0.338 0.000 0.478 185 G N 5.676 114.444 108.800 -0.053 0.000 2.238 185 G HA2 -0.460 nan 3.960 nan 0.000 0.217 185 G HA3 -0.460 nan 3.960 nan 0.000 0.217 185 G C -1.278 173.617 174.900 -0.009 0.000 0.996 185 G CA -0.261 44.827 45.100 -0.019 0.000 0.632 185 G HN 0.948 9.108 8.290 -0.042 0.105 0.503 186 E N 2.578 122.758 120.200 -0.034 0.000 2.324 186 E HA -0.011 nan 4.350 nan 0.000 0.271 186 E C -1.742 174.862 176.600 0.005 0.000 1.028 186 E CA -0.192 56.194 56.400 -0.023 0.000 0.890 186 E CB 0.964 30.636 29.700 -0.047 0.000 1.004 186 E HN -0.553 7.704 8.360 -0.062 0.065 0.431 187 K N 6.495 126.907 120.400 0.021 0.000 2.185 187 K HA 0.606 nan 4.320 nan 0.000 0.269 187 K C -2.298 174.317 176.600 0.025 0.000 0.987 187 K CA -1.222 55.087 56.287 0.036 0.000 0.865 187 K CB 2.307 34.838 32.500 0.051 0.000 1.090 187 K HN -0.042 8.218 8.250 0.017 0.000 0.450 188 A N 5.191 128.021 122.820 0.017 0.000 2.556 188 A HA 0.821 nan 4.320 nan 0.000 0.294 188 A C -2.816 174.785 177.584 0.029 0.000 1.091 188 A CA -1.542 50.506 52.037 0.018 0.000 0.704 188 A CB 4.328 23.327 19.000 -0.002 0.000 1.300 188 A HN 0.981 9.139 8.150 0.014 0.000 0.406 189 R N -0.528 120.002 120.500 0.050 0.000 2.474 189 R HA 0.967 nan 4.340 nan 0.000 0.295 189 R C -1.975 174.381 176.300 0.094 0.000 0.980 189 R CA -1.473 54.673 56.100 0.076 0.000 0.934 189 R CB 2.596 32.938 30.300 0.071 0.000 1.101 189 R HN 0.494 8.795 8.270 0.050 0.000 0.469 190 L N 5.454 126.757 121.223 0.134 0.000 2.406 190 L HA 0.470 nan 4.340 nan 0.000 0.272 190 L C -2.092 174.920 176.870 0.236 0.000 0.980 190 L CA -0.521 54.419 54.840 0.166 0.000 0.831 190 L CB 2.886 44.977 42.059 0.053 0.000 1.253 190 L HN 0.756 9.087 8.230 0.169 0.000 0.406 191 E N 4.542 124.873 120.200 0.219 0.000 2.156 191 E HA 0.643 nan 4.350 nan 0.000 0.279 191 E C -1.172 175.570 176.600 0.236 0.000 0.965 191 E CA -0.943 55.579 56.400 0.203 0.000 0.789 191 E CB 2.107 31.883 29.700 0.127 0.000 1.098 191 E HN 0.686 9.171 8.360 0.208 0.000 0.397 192 I N 5.418 126.150 120.570 0.270 0.000 2.389 192 I HA 0.321 nan 4.170 nan 0.000 0.288 192 I C -0.927 175.311 176.117 0.203 0.000 0.999 192 I CA -1.240 60.233 61.300 0.288 0.000 1.129 192 I CB 1.997 40.223 38.000 0.377 0.000 1.288 192 I HN 0.534 8.912 8.210 0.280 0.000 0.444 193 E N 7.360 127.633 120.200 0.121 0.000 2.418 193 E HA 0.058 nan 4.350 nan 0.000 0.261 193 E C -0.574 176.100 176.600 0.122 0.000 1.070 193 E CA -1.346 55.096 56.400 0.071 0.000 0.931 193 E CB -0.776 28.907 29.700 -0.030 0.000 0.954 193 E HN 0.135 8.547 8.360 0.086 0.000 0.439 194 P HA -0.183 nan 4.420 nan 0.000 0.217 194 P C 1.396 178.776 177.300 0.134 0.000 1.148 194 P CA 2.915 66.085 63.100 0.116 0.000 0.828 194 P CB 0.098 31.851 31.700 0.087 0.000 0.783 195 E N -2.875 117.412 120.200 0.146 0.000 2.160 195 E HA -0.219 nan 4.350 nan 0.000 0.195 195 E C 0.586 177.417 176.600 0.385 0.000 0.991 195 E CA 2.671 59.201 56.400 0.217 0.000 0.810 195 E CB -0.774 29.051 29.700 0.208 0.000 0.742 195 E HN 0.440 8.837 8.360 0.106 0.027 0.466 196 W N -2.867 118.439 121.300 0.009 0.000 3.067 196 W HA 0.201 nan 4.660 nan 0.000 0.417 196 W C -1.641 174.834 176.519 -0.072 0.000 1.029 196 W CA -1.280 56.061 57.345 -0.007 0.000 1.992 196 W CB -0.163 29.331 29.460 0.057 0.000 1.122 196 W HN -0.244 8.015 8.180 0.367 0.142 0.681 197 A N 1.023 123.870 122.820 0.046 0.000 2.597 197 A HA 0.336 nan 4.320 nan 0.000 0.191 197 A C -0.856 176.478 177.584 -0.417 0.000 1.336 197 A CA 0.231 52.135 52.037 -0.221 0.000 1.516 197 A CB 0.475 19.485 19.000 0.017 0.000 1.849 197 A HN -0.430 7.605 8.150 0.095 0.172 0.640 198 Y N -1.336 118.991 120.300 0.044 0.000 2.467 198 Y HA 0.152 nan 4.550 nan 0.000 0.250 198 Y C 0.578 176.487 175.900 0.014 0.000 1.155 198 Y CA -0.186 57.916 58.100 0.004 0.000 1.249 198 Y CB 1.396 39.836 38.460 -0.033 0.000 1.146 198 Y HN 0.216 8.562 8.280 0.110 0.000 0.524 199 G N 0.673 109.549 108.800 0.127 0.000 2.569 199 G HA2 -0.570 nan 3.960 nan 0.000 0.259 199 G HA3 -0.570 nan 3.960 nan 0.000 0.259 199 G C -0.247 174.702 174.900 0.081 0.000 1.263 199 G CA 0.542 45.699 45.100 0.095 0.000 0.928 199 G HN -0.232 8.053 8.290 0.116 0.075 0.572 200 K N 2.397 122.833 120.400 0.061 0.000 2.097 200 K HA -0.158 nan 4.320 nan 0.000 0.205 200 K C 1.138 177.761 176.600 0.038 0.000 1.050 200 K CA 2.377 58.691 56.287 0.045 0.000 0.938 200 K CB -0.138 32.383 32.500 0.035 0.000 0.718 200 K HN 0.088 8.373 8.250 0.059 0.000 0.442 201 K N -3.053 117.372 120.400 0.041 0.000 2.211 201 K HA -0.029 nan 4.320 nan 0.000 0.201 201 K C 0.661 177.274 176.600 0.021 0.000 1.052 201 K CA -0.178 56.125 56.287 0.026 0.000 0.973 201 K CB 1.160 33.674 32.500 0.024 0.000 0.766 201 K HN -0.377 7.879 8.250 0.053 0.025 0.466 202 G N -0.306 108.527 108.800 0.054 0.000 2.601 202 G HA2 -0.405 nan 3.960 nan 0.000 0.252 202 G HA3 -0.405 nan 3.960 nan 0.000 0.252 202 G C -1.383 173.486 174.900 -0.053 0.000 1.294 202 G CA 0.115 45.235 45.100 0.034 0.000 0.912 202 G HN -0.417 7.925 8.290 0.087 0.000 0.574 203 Q N 0.571 120.258 119.800 -0.189 0.000 3.429 203 Q HA 0.519 nan 4.340 nan 0.000 0.237 203 Q C -1.356 174.520 176.000 -0.207 0.000 0.932 203 Q CA -2.648 53.002 55.803 -0.254 0.000 0.731 203 Q CB 0.946 29.362 28.738 -0.537 0.000 1.383 203 Q HN -0.060 7.981 8.270 -0.193 0.114 0.446 204 P HA -0.269 nan 4.420 nan 0.000 0.215 204 P C 0.398 177.645 177.300 -0.088 0.000 1.157 204 P CA 2.740 65.785 63.100 -0.092 0.000 0.874 204 P CB 0.037 31.702 31.700 -0.059 0.000 0.790 205 D N -3.153 117.197 120.400 -0.083 0.000 2.350 205 D HA -0.185 nan 4.640 nan 0.000 0.216 205 D C -0.077 176.178 176.300 -0.075 0.000 0.968 205 D CA 1.661 55.621 54.000 -0.066 0.000 0.894 205 D CB -1.087 39.681 40.800 -0.053 0.000 0.909 205 D HN 0.244 8.564 8.370 -0.083 0.000 0.520 206 A N -2.017 120.730 122.820 -0.122 0.000 2.535 206 A HA 0.123 nan 4.320 nan 0.000 0.273 206 A C -1.026 176.478 177.584 -0.132 0.000 1.267 206 A CA -0.439 51.522 52.037 -0.127 0.000 0.940 206 A CB 0.673 19.547 19.000 -0.209 0.000 1.101 206 A HN -0.385 7.486 8.150 -0.156 0.185 0.521 207 K N -4.221 116.111 120.400 -0.114 0.000 3.339 207 K HA -0.370 nan 4.320 nan 0.000 0.299 207 K C -0.810 175.667 176.600 -0.205 0.000 1.270 207 K CA 1.178 57.407 56.287 -0.097 0.000 0.875 207 K CB -1.557 30.945 32.500 0.005 0.000 1.298 207 K HN -0.133 7.962 8.250 -0.102 0.094 0.485 208 I N 0.034 120.439 120.570 -0.275 0.000 2.330 208 I HA 0.376 nan 4.170 nan 0.000 0.286 208 I C -1.602 174.412 176.117 -0.172 0.000 1.025 208 I CA -3.964 57.143 61.300 -0.322 0.000 1.197 208 I CB -0.232 37.486 38.000 -0.470 0.000 1.358 208 I HN -0.488 7.571 8.210 -0.252 0.000 0.467 209 P HA 0.248 nan 4.420 nan 0.000 0.272 209 P C -2.204 175.079 177.300 -0.029 0.000 1.230 209 P CA -1.579 61.489 63.100 -0.054 0.000 0.788 209 P CB -0.746 30.935 31.700 -0.033 0.000 0.949 210 P HA -0.217 nan 4.420 nan 0.000 0.268 210 P C -0.448 176.865 177.300 0.022 0.000 1.205 210 P CA 0.362 63.468 63.100 0.010 0.000 0.771 210 P CB 0.220 31.924 31.700 0.006 0.000 0.858 211 N N -0.683 118.041 118.700 0.040 0.000 2.721 211 N HA -0.475 nan 4.740 nan 0.000 0.249 211 N C -0.971 174.568 175.510 0.048 0.000 1.072 211 N CA 1.559 54.636 53.050 0.046 0.000 0.710 211 N CB -1.118 37.390 38.487 0.035 0.000 0.993 211 N HN 0.195 8.604 8.380 0.049 0.000 0.547 212 A N -1.173 121.678 122.820 0.052 0.000 2.366 212 A HA 0.058 nan 4.320 nan 0.000 0.272 212 A C -1.561 176.073 177.584 0.083 0.000 1.135 212 A CA -0.254 51.813 52.037 0.051 0.000 0.804 212 A CB 0.772 19.784 19.000 0.020 0.000 1.064 212 A HN -0.780 7.381 8.150 0.055 0.023 0.499 213 K N 3.716 124.166 120.400 0.082 0.000 2.205 213 K HA 0.302 nan 4.320 nan 0.000 0.279 213 K C -1.140 175.537 176.600 0.130 0.000 1.027 213 K CA -0.189 56.162 56.287 0.107 0.000 0.932 213 K CB 0.568 33.117 32.500 0.081 0.000 1.032 213 K HN 0.081 8.370 8.250 0.065 0.000 0.466 214 L N 5.824 127.160 121.223 0.189 0.000 2.362 214 L HA 0.465 nan 4.340 nan 0.000 0.271 214 L C -1.262 175.726 176.870 0.197 0.000 1.002 214 L CA -1.209 53.755 54.840 0.207 0.000 0.818 214 L CB 3.856 46.114 42.059 0.332 0.000 1.298 214 L HN 0.027 8.387 8.230 0.216 0.000 0.420 215 T N 3.116 117.706 114.554 0.061 0.000 2.829 215 T HA 0.749 nan 4.350 nan 0.000 0.280 215 T C -1.544 173.108 174.700 -0.079 0.000 0.999 215 T CA -0.599 61.549 62.100 0.080 0.000 0.983 215 T CB 1.535 70.438 68.868 0.058 0.000 0.968 215 T HN 0.263 8.511 8.240 0.014 0.000 0.446 216 F N 3.785 123.844 119.950 0.182 0.000 2.556 216 F HA 0.547 nan 4.527 nan 0.000 0.314 216 F C -1.773 174.091 175.800 0.107 0.000 1.106 216 F CA -1.413 56.707 58.000 0.199 0.000 0.911 216 F CB 4.270 43.438 39.000 0.281 0.000 1.190 216 F HN 0.897 9.410 8.300 0.355 0.000 0.448 217 E N 1.788 122.163 120.200 0.292 0.000 2.191 217 E HA 0.723 nan 4.350 nan 0.000 0.278 217 E C -1.506 175.237 176.600 0.238 0.000 0.972 217 E CA -0.761 55.754 56.400 0.191 0.000 0.804 217 E CB 2.015 31.794 29.700 0.133 0.000 1.110 217 E HN 0.433 8.984 8.360 0.319 0.000 0.394 218 V N 3.020 122.996 119.914 0.103 0.000 2.876 218 V HA 0.694 nan 4.120 nan 0.000 0.312 218 V C -2.056 174.073 176.094 0.059 0.000 1.085 218 V CA -1.384 60.937 62.300 0.034 0.000 0.945 218 V CB 3.549 35.150 31.823 -0.370 0.000 1.017 218 V HN 0.834 9.058 8.190 0.057 0.000 0.428 219 E N 3.665 123.944 120.200 0.131 0.000 2.246 219 E HA 0.690 nan 4.350 nan 0.000 0.266 219 E C -2.141 174.506 176.600 0.080 0.000 0.880 219 E CA -1.817 54.658 56.400 0.126 0.000 0.762 219 E CB 4.150 33.996 29.700 0.243 0.000 1.180 219 E HN 0.218 8.702 8.360 0.207 0.000 0.416 220 L N 7.337 128.570 121.223 0.017 0.000 2.283 220 L HA 0.288 nan 4.340 nan 0.000 0.287 220 L C -0.275 176.588 176.870 -0.011 0.000 1.073 220 L CA -0.075 54.750 54.840 -0.025 0.000 0.822 220 L CB 0.492 42.515 42.059 -0.061 0.000 1.186 220 L HN 0.616 8.851 8.230 0.009 0.000 0.436 221 V N 7.554 127.450 119.914 -0.031 0.000 2.374 221 V HA 0.020 nan 4.120 nan 0.000 0.241 221 V C 0.075 176.169 176.094 0.001 0.000 1.034 221 V CA 2.249 64.544 62.300 -0.009 0.000 1.037 221 V CB 0.475 32.238 31.823 -0.100 0.000 0.682 221 V HN 0.942 9.092 8.190 -0.067 0.000 0.463 222 D N -3.804 116.610 120.400 0.023 0.000 2.599 222 D HA 0.338 nan 4.640 nan 0.000 0.252 222 D C -2.512 173.833 176.300 0.076 0.000 1.232 222 D CA -0.248 53.790 54.000 0.062 0.000 0.819 222 D CB 4.826 45.674 40.800 0.079 0.000 1.401 222 D HN -0.666 7.712 8.370 0.012 0.000 0.429 223 I N -1.205 119.390 120.570 0.042 0.000 2.582 223 I HA 0.423 nan 4.170 nan 0.000 0.292 223 I C -1.693 174.439 176.117 0.025 0.000 1.066 223 I CA -1.324 59.964 61.300 -0.020 0.000 1.053 223 I CB 2.682 40.655 38.000 -0.045 0.000 1.241 223 I HN 0.082 8.314 8.210 0.037 0.000 0.421 224 D N 0.000 120.410 120.400 0.017 0.000 6.856 224 D HA 0.000 nan 4.640 nan 0.000 0.175 224 D CA 0.000 54.013 54.000 0.022 0.000 0.868 224 D CB 0.000 40.833 40.800 0.056 0.000 0.688 224 D HN 0.000 8.347 8.370 -0.038 0.000 0.683