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 3a0b_1_z DATA FIRST_RESID 5001 DATA SEQUENCE MTILFQLALA ALVILSFVMV IGVPVAYASP QDWDRSKQLI FLGSGLWIAL DATA SEQUENCE VLVVGVLNFF VV 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.386 176.300 0.143 0.000 1.140 5001 M CA 0.000 55.348 55.300 0.079 0.000 0.988 5001 M CB 0.000 32.670 32.600 0.117 0.000 1.302 5002 T N 1.788 116.411 114.554 0.114 0.000 2.684 5002 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 5002 T C 1.608 176.428 174.700 0.200 0.000 1.036 5002 T CA 2.597 64.790 62.100 0.155 0.000 1.148 5002 T CB -0.381 68.545 68.868 0.096 0.000 0.863 5002 T HN 0.566 nan 8.240 nan 0.000 0.436 5003 I N 2.377 123.021 120.570 0.122 0.000 2.142 5003 I HA -0.109 4.061 4.170 -0.000 0.000 0.240 5003 I C 2.171 178.342 176.117 0.089 0.000 1.078 5003 I CA 0.964 62.317 61.300 0.089 0.000 1.343 5003 I CB -1.498 36.533 38.000 0.050 0.000 1.046 5003 I HN 0.195 nan 8.210 nan 0.000 0.405 5004 L N -1.111 120.170 121.223 0.097 0.000 2.549 5004 L HA -0.057 4.283 4.340 -0.000 0.000 0.230 5004 L C 2.126 179.067 176.870 0.119 0.000 1.162 5004 L CA 1.488 56.378 54.840 0.083 0.000 0.834 5004 L CB -1.660 40.448 42.059 0.081 0.000 0.947 5004 L HN 0.227 nan 8.230 nan 0.000 0.452 5005 F N 1.375 121.343 119.950 0.030 0.000 2.074 5005 F HA -0.028 4.499 4.527 -0.000 0.000 0.290 5005 F C 2.444 178.249 175.800 0.008 0.000 1.118 5005 F CA 1.483 59.501 58.000 0.030 0.000 1.199 5005 F CB -0.729 38.301 39.000 0.051 0.000 1.012 5005 F HN 0.156 nan 8.300 nan 0.000 0.472 5006 Q N 0.455 119.989 119.800 -0.444 0.000 2.404 5006 Q HA -0.219 4.121 4.340 -0.000 0.000 0.214 5006 Q C 1.874 177.645 176.000 -0.381 0.000 0.992 5006 Q CA 1.880 57.385 55.803 -0.497 0.000 0.899 5006 Q CB -0.503 28.145 28.738 -0.150 0.000 0.921 5006 Q HN 0.513 nan 8.270 nan 0.000 0.453 5007 L N -1.109 119.953 121.223 -0.267 0.000 2.616 5007 L HA 0.195 4.535 4.340 -0.000 0.000 0.229 5007 L C 2.019 178.778 176.870 -0.184 0.000 1.110 5007 L CA 0.081 54.812 54.840 -0.182 0.000 0.884 5007 L CB 0.000 41.999 42.059 -0.101 0.000 1.115 5007 L HN 0.131 nan 8.230 nan 0.000 0.481 5008 A N 0.644 123.324 122.820 -0.232 0.000 2.016 5008 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 5008 A C 2.075 179.537 177.584 -0.203 0.000 1.162 5008 A CA 1.107 53.049 52.037 -0.158 0.000 0.662 5008 A CB -0.112 18.852 19.000 -0.061 0.000 0.812 5008 A HN 0.335 nan 8.150 nan 0.000 0.450 5009 L N -2.615 118.421 121.223 -0.311 0.000 2.286 5009 L HA 0.373 4.713 4.340 -0.000 0.000 0.203 5009 L C 1.954 178.692 176.870 -0.220 0.000 1.068 5009 L CA 2.027 56.708 54.840 -0.266 0.000 0.811 5009 L CB -1.560 40.316 42.059 -0.305 0.000 0.989 5009 L HN 0.186 nan 8.230 nan 0.000 0.467 5010 A N 0.167 122.852 122.820 -0.226 0.000 2.277 5010 A HA 0.334 4.654 4.320 -0.000 0.000 0.208 5010 A C 2.084 179.587 177.584 -0.135 0.000 1.202 5010 A CA 1.225 53.167 52.037 -0.158 0.000 0.762 5010 A CB -0.719 18.190 19.000 -0.152 0.000 0.770 5010 A HN 0.682 nan 8.150 nan 0.000 0.487 5011 A N -1.293 121.436 122.820 -0.152 0.000 1.984 5011 A HA 0.344 4.664 4.320 -0.000 0.000 0.203 5011 A C 1.734 179.226 177.584 -0.152 0.000 1.292 5011 A CA 0.464 52.421 52.037 -0.133 0.000 0.782 5011 A CB -0.169 18.755 19.000 -0.127 0.000 0.924 5011 A HN 0.406 nan 8.150 nan 0.000 0.475 5012 L N 0.022 121.119 121.223 -0.210 0.000 2.492 5012 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 5012 L C 2.185 178.929 176.870 -0.210 0.000 1.132 5012 L CA 0.630 55.282 54.840 -0.312 0.000 0.850 5012 L CB 0.275 42.054 42.059 -0.466 0.000 0.966 5012 L HN 0.326 nan 8.230 nan 0.000 0.454 5013 V N 1.314 121.155 119.914 -0.123 0.000 2.239 5013 V HA -0.259 3.861 4.120 -0.000 0.000 0.242 5013 V C 2.281 178.402 176.094 0.045 0.000 1.038 5013 V CA 2.141 64.424 62.300 -0.028 0.000 1.002 5013 V CB -0.067 31.740 31.823 -0.028 0.000 0.641 5013 V HN 0.474 nan 8.190 nan 0.000 0.449 5014 I N -1.108 119.457 120.570 -0.009 0.000 2.614 5014 I HA -0.096 4.074 4.170 -0.000 0.000 0.258 5014 I C 2.385 178.523 176.117 0.036 0.000 1.189 5014 I CA 1.535 62.825 61.300 -0.017 0.000 1.462 5014 I CB -0.741 37.189 38.000 -0.117 0.000 1.092 5014 I HN 0.420 nan 8.210 nan 0.000 0.442 5015 L N 1.814 123.042 121.223 0.009 0.000 2.017 5015 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 5015 L C 2.553 179.518 176.870 0.159 0.000 1.073 5015 L CA 2.203 57.067 54.840 0.039 0.000 0.745 5015 L CB -0.736 41.292 42.059 -0.052 0.000 0.894 5015 L HN 0.291 nan 8.230 nan 0.000 0.432 5016 S N -0.847 114.974 115.700 0.203 0.000 2.377 5016 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 5016 S C 1.965 176.724 174.600 0.266 0.000 1.030 5016 S CA 1.145 59.544 58.200 0.333 0.000 0.970 5016 S CB -1.044 62.406 63.200 0.416 0.000 0.830 5016 S HN 0.521 nan 8.310 nan 0.000 0.473 5017 F N 2.380 122.371 119.950 0.068 0.000 2.192 5017 F HA -0.166 4.361 4.527 0.000 0.000 0.301 5017 F C 1.831 177.650 175.800 0.032 0.000 1.079 5017 F CA 0.917 58.940 58.000 0.038 0.000 1.303 5017 F CB 0.043 39.053 39.000 0.016 0.000 1.024 5017 F HN 0.001 nan 8.300 nan 0.000 0.494 5018 V N -0.125 120.000 119.914 0.351 0.000 3.354 5018 V HA -0.157 3.963 4.120 -0.000 0.000 0.258 5018 V C 1.989 178.175 176.094 0.153 0.000 1.159 5018 V CA 0.596 63.025 62.300 0.215 0.000 1.125 5018 V CB 0.120 32.008 31.823 0.110 0.000 0.774 5018 V HN 0.304 nan 8.190 nan 0.000 0.464 5019 M N -0.332 119.369 119.600 0.168 0.000 2.200 5019 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 5019 M C 2.219 178.560 176.300 0.068 0.000 1.066 5019 M CA 1.466 56.845 55.300 0.133 0.000 1.127 5019 M CB -0.696 32.028 32.600 0.206 0.000 1.379 5019 M HN 0.274 nan 8.290 nan 0.000 0.420 5020 V N 0.479 120.433 119.914 0.068 0.000 2.358 5020 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 5020 V C 2.294 178.381 176.094 -0.011 0.000 1.047 5020 V CA 1.467 63.768 62.300 0.002 0.000 1.035 5020 V CB -0.608 31.195 31.823 -0.034 0.000 0.658 5020 V HN 0.365 nan 8.190 nan 0.000 0.452 5021 I N 0.557 121.145 120.570 0.030 0.000 2.617 5021 I HA -0.003 4.167 4.170 -0.000 0.000 0.256 5021 I C 2.420 178.545 176.117 0.013 0.000 1.167 5021 I CA 1.261 62.576 61.300 0.025 0.000 1.469 5021 I CB -0.778 37.268 38.000 0.077 0.000 1.098 5021 I HN 0.362 nan 8.210 nan 0.000 0.436 5022 G N 1.064 109.879 108.800 0.026 0.000 2.499 5022 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.213 5022 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.213 5022 G C 1.660 176.557 174.900 -0.004 0.000 1.230 5022 G CA 0.720 45.833 45.100 0.022 0.000 0.813 5022 G HN 0.143 nan 8.290 nan 0.000 0.542 5023 V N 2.482 122.386 119.914 -0.017 0.000 2.252 5023 V HA -0.218 3.901 4.120 -0.000 0.000 0.255 5023 V C 0.465 176.403 176.094 -0.260 0.000 1.071 5023 V CA 2.659 64.917 62.300 -0.069 0.000 1.050 5023 V CB -1.618 30.148 31.823 -0.096 0.000 0.654 5023 V HN 0.301 nan 8.190 nan 0.000 0.448 5024 P HA -0.129 nan 4.420 nan 0.000 0.213 5024 P C 1.881 179.091 177.300 -0.151 0.000 1.170 5024 P CA 1.671 64.597 63.100 -0.290 0.000 0.902 5024 P CB -0.215 31.389 31.700 -0.159 0.000 0.789 5025 V N -0.190 119.691 119.914 -0.056 0.000 2.660 5025 V HA -0.271 3.849 4.120 -0.000 0.000 0.257 5025 V C 2.353 178.486 176.094 0.065 0.000 1.088 5025 V CA 1.977 64.278 62.300 0.001 0.000 1.106 5025 V CB -1.960 29.858 31.823 -0.008 0.000 0.686 5025 V HN 0.123 nan 8.190 nan 0.000 0.481 5026 A N -1.090 121.795 122.820 0.109 0.000 2.015 5026 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 5026 A C 1.967 179.949 177.584 0.664 0.000 1.163 5026 A CA 1.419 53.646 52.037 0.317 0.000 0.646 5026 A CB -0.499 18.725 19.000 0.374 0.000 0.806 5026 A HN 0.696 nan 8.150 nan 0.000 0.448 5027 Y N -2.487 117.952 120.300 0.233 0.000 2.458 5027 Y HA 0.386 4.936 4.550 -0.000 0.000 0.256 5027 Y C 2.276 178.363 175.900 0.312 0.000 1.159 5027 Y CA -0.060 58.194 58.100 0.257 0.000 1.261 5027 Y CB 0.240 38.766 38.460 0.110 0.000 1.119 5027 Y HN 0.362 nan 8.280 nan 0.000 0.524 5028 A N 0.404 123.478 122.820 0.422 0.000 1.984 5028 A HA 0.058 4.378 4.320 -0.000 0.000 0.203 5028 A C 1.163 178.934 177.584 0.312 0.000 1.292 5028 A CA 0.266 52.493 52.037 0.318 0.000 0.782 5028 A CB -0.393 18.694 19.000 0.146 0.000 0.924 5028 A HN 0.170 nan 8.150 nan 0.000 0.475 5029 S N 0.141 115.904 115.700 0.106 0.000 2.537 5029 S HA 0.462 4.932 4.470 -0.000 0.000 0.275 5029 S C -2.359 171.792 174.600 -0.748 0.000 1.272 5029 S CA -1.136 56.970 58.200 -0.156 0.000 1.050 5029 S CB 1.198 64.300 63.200 -0.163 0.000 0.961 5029 S HN 0.048 nan 8.310 nan 0.000 0.496 5030 P HA 0.071 nan 4.420 nan 0.000 0.242 5030 P C 0.330 177.076 177.300 -0.924 0.000 1.197 5030 P CA 0.333 62.650 63.100 -1.305 0.000 0.765 5030 P CB 0.063 31.539 31.700 -0.373 0.000 0.936 5031 Q N 1.479 120.908 119.800 -0.618 0.000 3.223 5031 Q HA 0.040 4.380 4.340 -0.000 0.000 0.299 5031 Q C -0.771 175.014 176.000 -0.359 0.000 1.385 5031 Q CA 0.313 55.899 55.803 -0.362 0.000 0.942 5031 Q CB -1.983 26.622 28.738 -0.222 0.000 1.748 5031 Q HN 0.241 nan 8.270 nan 0.000 0.523 5032 D N -0.246 119.911 120.400 -0.406 0.000 4.844 5032 D HA -0.206 4.434 4.640 -0.000 0.000 0.239 5032 D C 0.046 176.262 176.300 -0.140 0.000 1.115 5032 D CA 0.443 54.330 54.000 -0.189 0.000 1.241 5032 D CB -0.314 40.443 40.800 -0.071 0.000 0.748 5032 D HN 0.540 nan 8.370 nan 0.000 0.368 5033 W N 1.220 122.540 121.300 0.033 0.000 2.905 5033 W HA 0.036 4.696 4.660 -0.000 0.000 0.251 5033 W C 1.570 178.108 176.519 0.032 0.000 1.305 5033 W CA 0.353 57.723 57.345 0.042 0.000 1.465 5033 W CB -0.001 29.475 29.460 0.027 0.000 1.122 5033 W HN 0.433 nan 8.180 nan 0.000 0.659 5034 D N 0.081 120.617 120.400 0.226 0.000 2.259 5034 D HA -0.084 4.556 4.640 -0.000 0.000 0.216 5034 D C 2.244 178.602 176.300 0.097 0.000 0.961 5034 D CA 1.167 55.250 54.000 0.138 0.000 0.878 5034 D CB 0.223 41.090 40.800 0.112 0.000 1.009 5034 D HN -0.035 nan 8.370 nan 0.000 0.490 5035 R N 0.276 120.820 120.500 0.074 0.000 2.081 5035 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 5035 R C 2.000 178.338 176.300 0.064 0.000 1.131 5035 R CA 1.708 57.841 56.100 0.054 0.000 0.960 5035 R CB -1.149 29.168 30.300 0.029 0.000 0.856 5035 R HN -0.014 nan 8.270 nan 0.000 0.436 5036 S N 0.328 116.070 115.700 0.069 0.000 2.436 5036 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 5036 S C 1.711 176.387 174.600 0.128 0.000 1.014 5036 S CA 0.700 58.950 58.200 0.084 0.000 0.950 5036 S CB -0.241 63.000 63.200 0.068 0.000 0.784 5036 S HN 0.457 nan 8.310 nan 0.000 0.504 5037 K N 0.657 121.142 120.400 0.142 0.000 2.097 5037 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 5037 K C 1.948 178.629 176.600 0.135 0.000 1.050 5037 K CA 1.296 57.672 56.287 0.149 0.000 0.938 5037 K CB -0.429 32.144 32.500 0.121 0.000 0.718 5037 K HN 0.308 nan 8.250 nan 0.000 0.442 5038 Q N 0.815 120.685 119.800 0.116 0.000 2.123 5038 Q HA -0.019 4.321 4.340 -0.000 0.000 0.196 5038 Q C 2.111 178.205 176.000 0.156 0.000 0.958 5038 Q CA 0.683 56.563 55.803 0.127 0.000 0.841 5038 Q CB -0.361 28.432 28.738 0.092 0.000 0.915 5038 Q HN 0.323 nan 8.270 nan 0.000 0.455 5039 L N 0.895 122.190 121.223 0.120 0.000 2.447 5039 L HA -0.119 4.221 4.340 -0.000 0.000 0.225 5039 L C 1.742 178.684 176.870 0.119 0.000 1.148 5039 L CA 0.897 55.799 54.840 0.104 0.000 0.808 5039 L CB -0.343 41.762 42.059 0.076 0.000 0.928 5039 L HN 0.142 nan 8.230 nan 0.000 0.448 5040 I N -1.298 119.365 120.570 0.155 0.000 2.353 5040 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 5040 I C 2.001 178.235 176.117 0.196 0.000 1.119 5040 I CA 1.139 62.542 61.300 0.173 0.000 1.417 5040 I CB -0.887 37.242 38.000 0.215 0.000 1.078 5040 I HN 0.313 nan 8.210 nan 0.000 0.421 5041 F N 1.079 121.071 119.950 0.070 0.000 2.802 5041 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 5041 F C 1.958 177.800 175.800 0.070 0.000 1.168 5041 F CA 0.357 58.396 58.000 0.064 0.000 1.433 5041 F CB -0.070 38.960 39.000 0.050 0.000 1.115 5041 F HN -0.075 nan 8.300 nan 0.000 0.582 5042 L N 0.115 121.348 121.223 0.018 0.000 1.950 5042 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 5042 L C 2.212 179.039 176.870 -0.072 0.000 1.079 5042 L CA 2.407 57.231 54.840 -0.026 0.000 0.754 5042 L CB -1.607 40.474 42.059 0.036 0.000 0.889 5042 L HN 0.225 nan 8.230 nan 0.000 0.433 5043 G N -1.340 107.459 108.800 -0.001 0.000 2.598 5043 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 5043 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 5043 G C 1.308 176.252 174.900 0.074 0.000 1.131 5043 G CA 0.650 45.782 45.100 0.054 0.000 0.785 5043 G HN 0.515 nan 8.290 nan 0.000 0.539 5044 S N -0.099 115.556 115.700 -0.075 0.000 2.671 5044 S HA 0.262 4.732 4.470 -0.000 0.000 0.220 5044 S C 1.850 176.163 174.600 -0.478 0.000 0.951 5044 S CA 0.381 58.482 58.200 -0.164 0.000 0.932 5044 S CB 0.488 63.619 63.200 -0.114 0.000 0.777 5044 S HN 0.499 nan 8.310 nan 0.000 0.508 5045 G N 0.584 109.125 108.800 -0.432 0.000 2.884 5045 G HA2 0.137 4.097 3.960 -0.000 0.000 0.198 5045 G HA3 0.137 4.097 3.960 -0.000 0.000 0.198 5045 G C 0.909 175.733 174.900 -0.127 0.000 1.083 5045 G CA -0.122 44.719 45.100 -0.431 0.000 0.740 5045 G HN 0.351 nan 8.290 nan 0.000 0.690 5046 L N -0.315 120.862 121.223 -0.077 0.000 2.275 5046 L HA 0.215 4.554 4.340 -0.000 0.000 0.215 5046 L C 2.160 179.031 176.870 0.002 0.000 1.119 5046 L CA 0.922 55.743 54.840 -0.031 0.000 0.790 5046 L CB -0.367 41.673 42.059 -0.032 0.000 0.919 5046 L HN 0.452 nan 8.230 nan 0.000 0.443 5047 W N 0.026 121.273 121.300 -0.088 0.000 2.408 5047 W HA -0.140 4.520 4.660 -0.000 0.000 0.311 5047 W C 2.343 178.842 176.519 -0.035 0.000 1.190 5047 W CA 1.069 58.383 57.345 -0.052 0.000 1.321 5047 W CB 0.029 29.459 29.460 -0.049 0.000 1.143 5047 W HN 0.061 nan 8.180 nan 0.000 0.501 5048 I N 0.614 121.393 120.570 0.349 0.000 2.315 5048 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 5048 I C 2.353 178.552 176.117 0.137 0.000 1.125 5048 I CA 1.778 63.235 61.300 0.262 0.000 1.392 5048 I CB -1.226 36.864 38.000 0.150 0.000 1.065 5048 I HN 0.049 nan 8.210 nan 0.000 0.424 5049 A N 0.548 123.404 122.820 0.060 0.000 1.881 5049 A HA 0.130 4.450 4.320 -0.000 0.000 0.210 5049 A C 2.193 179.747 177.584 -0.050 0.000 1.239 5049 A CA 0.349 52.392 52.037 0.009 0.000 0.629 5049 A CB -0.916 18.086 19.000 0.004 0.000 0.906 5049 A HN 0.299 nan 8.150 nan 0.000 0.460 5050 L N -0.129 121.031 121.223 -0.106 0.000 2.302 5050 L HA -0.241 4.098 4.340 -0.000 0.000 0.218 5050 L C 2.405 179.152 176.870 -0.206 0.000 1.100 5050 L CA 1.452 56.190 54.840 -0.171 0.000 0.774 5050 L CB -0.350 41.557 42.059 -0.253 0.000 0.896 5050 L HN 0.390 nan 8.230 nan 0.000 0.439 5051 V N -0.401 119.378 119.914 -0.225 0.000 2.426 5051 V HA -0.125 3.995 4.120 -0.000 0.000 0.242 5051 V C 2.082 178.154 176.094 -0.037 0.000 1.036 5051 V CA 0.999 63.187 62.300 -0.187 0.000 1.044 5051 V CB 0.203 31.894 31.823 -0.220 0.000 0.688 5051 V HN 0.293 nan 8.190 nan 0.000 0.462 5052 L N -0.161 121.061 121.223 -0.001 0.000 2.362 5052 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 5052 L C 2.244 179.130 176.870 0.026 0.000 1.134 5052 L CA 0.741 55.599 54.840 0.030 0.000 0.807 5052 L CB -0.449 41.633 42.059 0.037 0.000 0.927 5052 L HN 0.262 nan 8.230 nan 0.000 0.447 5053 V N -1.111 118.809 119.914 0.011 0.000 2.331 5053 V HA -0.145 3.974 4.120 -0.000 0.000 0.242 5053 V C 2.142 178.286 176.094 0.082 0.000 1.034 5053 V CA 1.030 63.347 62.300 0.029 0.000 1.027 5053 V CB 0.020 31.845 31.823 0.004 0.000 0.667 5053 V HN 0.174 nan 8.190 nan 0.000 0.457 5054 V N 1.298 121.258 119.914 0.078 0.000 3.383 5054 V HA -0.000 4.119 4.120 -0.000 0.000 0.272 5054 V C 2.097 178.303 176.094 0.186 0.000 1.181 5054 V CA 1.245 63.667 62.300 0.204 0.000 1.171 5054 V CB -1.539 30.342 31.823 0.096 0.000 0.800 5054 V HN 0.549 nan 8.190 nan 0.000 0.515 5055 G N 0.938 109.805 108.800 0.112 0.000 2.798 5055 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.202 5055 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.202 5055 G C 1.364 176.362 174.900 0.163 0.000 1.432 5055 G CA 0.988 46.157 45.100 0.116 0.000 0.861 5055 G HN 0.324 nan 8.290 nan 0.000 0.598 5056 V N 1.304 121.222 119.914 0.007 0.000 3.241 5056 V HA -0.006 4.114 4.120 -0.000 0.000 0.269 5056 V C 2.579 178.561 176.094 -0.186 0.000 1.151 5056 V CA 0.748 62.906 62.300 -0.237 0.000 1.158 5056 V CB -0.509 31.125 31.823 -0.315 0.000 0.764 5056 V HN 0.344 nan 8.190 nan 0.000 0.508 5057 L N 1.006 122.224 121.223 -0.008 0.000 2.109 5057 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 5057 L C 2.485 179.239 176.870 -0.194 0.000 1.086 5057 L CA 1.820 56.657 54.840 -0.006 0.000 0.760 5057 L CB -0.384 41.820 42.059 0.242 0.000 0.910 5057 L HN 0.528 nan 8.230 nan 0.000 0.437 5058 N N 0.099 118.765 118.700 -0.058 0.000 2.334 5058 N HA -0.270 4.470 4.740 -0.000 0.000 0.187 5058 N C 1.486 176.783 175.510 -0.354 0.000 1.016 5058 N CA 1.658 54.550 53.050 -0.263 0.000 0.879 5058 N CB -0.230 38.181 38.487 -0.126 0.000 0.965 5058 N HN 0.242 nan 8.380 nan 0.000 0.438 5059 F N -0.668 119.001 119.950 -0.469 0.000 2.325 5059 F HA 0.148 4.675 4.527 -0.000 0.000 0.299 5059 F C 0.433 176.027 175.800 -0.343 0.000 1.090 5059 F CA 0.344 58.074 58.000 -0.449 0.000 1.392 5059 F CB -0.456 38.201 39.000 -0.571 0.000 1.053 5059 F HN -0.061 nan 8.300 nan 0.000 0.521 5060 F N 0.651 120.585 119.950 -0.026 0.000 2.509 5060 F HA 0.252 4.779 4.527 -0.000 0.000 0.344 5060 F C 1.320 176.999 175.800 -0.200 0.000 1.197 5060 F CA -1.428 56.523 58.000 -0.082 0.000 1.294 5060 F CB -1.142 37.825 39.000 -0.056 0.000 1.643 5060 F HN -0.211 nan 8.300 nan 0.000 0.596 5061 V N -0.710 119.171 119.914 -0.055 0.000 2.239 5061 V HA -0.029 4.091 4.120 -0.000 0.000 0.236 5061 V C 1.017 177.094 176.094 -0.028 0.000 1.040 5061 V CA 0.930 63.154 62.300 -0.126 0.000 0.996 5061 V CB -0.844 30.910 31.823 -0.115 0.000 0.640 5061 V HN 0.249 nan 8.190 nan 0.000 0.456 5062 V N 0.000 119.915 119.914 0.001 0.000 0.000 5062 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 5062 V CA 0.000 62.308 62.300 0.014 0.000 0.000 5062 V CB 0.000 31.828 31.823 0.009 0.000 0.000 5062 V HN 0.000 nan 8.190 nan 0.000 0.000