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 3a0h_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 0.000 176.315 176.300 0.025 0.000 1.140 5001 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 5001 M CB 0.000 32.485 32.600 -0.192 0.000 1.302 5002 T N 0.340 114.897 114.554 0.005 0.000 2.942 5002 T HA 0.151 4.501 4.350 -0.000 0.000 0.265 5002 T C 1.649 176.409 174.700 0.100 0.000 1.062 5002 T CA 1.525 63.660 62.100 0.059 0.000 1.139 5002 T CB -0.027 68.853 68.868 0.020 0.000 0.883 5002 T HN 0.300 nan 8.240 nan 0.000 0.468 5003 I N 0.750 121.352 120.570 0.055 0.000 2.429 5003 I HA 0.051 4.221 4.170 -0.000 0.000 0.247 5003 I C 2.283 178.428 176.117 0.047 0.000 1.099 5003 I CA 0.742 62.066 61.300 0.041 0.000 1.422 5003 I CB -0.195 37.813 38.000 0.013 0.000 1.112 5003 I HN 0.311 nan 8.210 nan 0.000 0.430 5004 L N 0.404 121.659 121.223 0.054 0.000 2.046 5004 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 5004 L C 2.340 179.266 176.870 0.093 0.000 1.077 5004 L CA 1.867 56.739 54.840 0.054 0.000 0.747 5004 L CB -1.324 40.762 42.059 0.045 0.000 0.896 5004 L HN 0.131 nan 8.230 nan 0.000 0.432 5005 F N 1.918 121.852 119.950 -0.028 0.000 2.043 5005 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 5005 F C 2.662 178.443 175.800 -0.031 0.000 1.121 5005 F CA 2.457 60.441 58.000 -0.028 0.000 1.199 5005 F CB -0.946 38.041 39.000 -0.021 0.000 0.968 5005 F HN 0.506 nan 8.300 nan 0.000 0.478 5006 Q N 0.004 119.695 119.800 -0.182 0.000 2.308 5006 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 5006 Q C 2.056 177.911 176.000 -0.242 0.000 0.985 5006 Q CA 2.030 57.652 55.803 -0.303 0.000 0.881 5006 Q CB -0.779 27.894 28.738 -0.108 0.000 0.917 5006 Q HN 0.522 nan 8.270 nan 0.000 0.443 5007 L N -0.057 121.074 121.223 -0.153 0.000 2.249 5007 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 5007 L C 2.557 179.348 176.870 -0.131 0.000 1.090 5007 L CA 0.457 55.229 54.840 -0.113 0.000 0.802 5007 L CB -0.472 41.551 42.059 -0.060 0.000 0.947 5007 L HN 0.227 nan 8.230 nan 0.000 0.453 5008 A N 0.731 123.464 122.820 -0.146 0.000 1.877 5008 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 5008 A C 2.196 179.660 177.584 -0.201 0.000 1.186 5008 A CA 1.711 53.676 52.037 -0.120 0.000 0.620 5008 A CB -0.560 18.427 19.000 -0.021 0.000 0.822 5008 A HN 0.318 nan 8.150 nan 0.000 0.443 5009 L N -0.404 120.586 121.223 -0.390 0.000 2.072 5009 L HA 0.140 4.480 4.340 -0.000 0.000 0.205 5009 L C 2.479 179.196 176.870 -0.256 0.000 1.079 5009 L CA 2.204 56.812 54.840 -0.386 0.000 0.752 5009 L CB -0.852 40.820 42.059 -0.645 0.000 0.906 5009 L HN 0.275 nan 8.230 nan 0.000 0.436 5010 A N -0.470 122.209 122.820 -0.235 0.000 2.125 5010 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 5010 A C 2.359 179.877 177.584 -0.110 0.000 1.156 5010 A CA 1.400 53.348 52.037 -0.150 0.000 0.671 5010 A CB -0.938 17.984 19.000 -0.130 0.000 0.794 5010 A HN 0.612 nan 8.150 nan 0.000 0.459 5011 A N -0.093 122.658 122.820 -0.115 0.000 1.854 5011 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 5011 A C 2.007 179.544 177.584 -0.078 0.000 1.192 5011 A CA 1.463 53.453 52.037 -0.079 0.000 0.611 5011 A CB -0.694 18.265 19.000 -0.069 0.000 0.832 5011 A HN 0.846 nan 8.150 nan 0.000 0.442 5012 L N 0.381 121.530 121.223 -0.123 0.000 2.197 5012 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 5012 L C 2.083 178.858 176.870 -0.159 0.000 1.095 5012 L CA 2.150 56.882 54.840 -0.181 0.000 0.764 5012 L CB -0.521 41.388 42.059 -0.251 0.000 0.897 5012 L HN 0.169 nan 8.230 nan 0.000 0.436 5013 V N -0.673 119.182 119.914 -0.098 0.000 2.500 5013 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 5013 V C 2.365 178.495 176.094 0.060 0.000 1.039 5013 V CA 1.571 63.856 62.300 -0.026 0.000 1.053 5013 V CB -0.455 31.355 31.823 -0.021 0.000 0.695 5013 V HN 0.400 nan 8.190 nan 0.000 0.463 5014 I N -0.137 120.443 120.570 0.017 0.000 2.830 5014 I HA -0.140 4.030 4.170 -0.000 0.000 0.263 5014 I C 2.250 178.398 176.117 0.052 0.000 1.230 5014 I CA 1.218 62.524 61.300 0.010 0.000 1.480 5014 I CB -0.173 37.796 38.000 -0.051 0.000 1.095 5014 I HN 0.276 nan 8.210 nan 0.000 0.455 5015 L N -0.080 121.179 121.223 0.061 0.000 2.209 5015 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 5015 L C 2.435 179.435 176.870 0.217 0.000 1.094 5015 L CA 1.077 55.985 54.840 0.114 0.000 0.790 5015 L CB 0.079 42.194 42.059 0.093 0.000 0.932 5015 L HN 0.176 nan 8.230 nan 0.000 0.447 5016 S N -0.364 115.461 115.700 0.208 0.000 2.395 5016 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 5016 S C 1.665 176.435 174.600 0.283 0.000 1.027 5016 S CA 0.799 59.189 58.200 0.317 0.000 0.965 5016 S CB -0.322 63.006 63.200 0.213 0.000 0.812 5016 S HN 0.463 nan 8.310 nan 0.000 0.482 5017 F N 2.052 122.045 119.950 0.071 0.000 2.171 5017 F HA -0.166 4.362 4.527 0.000 0.000 0.300 5017 F C 2.055 177.885 175.800 0.049 0.000 1.090 5017 F CA 0.761 58.788 58.000 0.046 0.000 1.293 5017 F CB -0.021 38.992 39.000 0.021 0.000 1.013 5017 F HN -0.025 nan 8.300 nan 0.000 0.486 5018 V N 0.419 120.533 119.914 0.332 0.000 2.231 5018 V HA -0.333 3.787 4.120 -0.000 0.000 0.240 5018 V C 2.374 178.573 176.094 0.176 0.000 1.039 5018 V CA 1.839 64.260 62.300 0.202 0.000 0.998 5018 V CB -0.542 31.353 31.823 0.121 0.000 0.639 5018 V HN 0.296 nan 8.190 nan 0.000 0.451 5019 M N -0.470 119.236 119.600 0.178 0.000 2.153 5019 M HA -0.229 4.251 4.480 -0.000 0.000 0.253 5019 M C 2.046 178.389 176.300 0.073 0.000 1.081 5019 M CA 1.832 57.206 55.300 0.123 0.000 1.076 5019 M CB -0.959 31.743 32.600 0.171 0.000 1.350 5019 M HN 0.288 nan 8.290 nan 0.000 0.401 5020 V N 0.644 120.620 119.914 0.103 0.000 2.221 5020 V HA -0.281 3.839 4.120 -0.000 0.000 0.240 5020 V C 2.342 178.455 176.094 0.031 0.000 1.041 5020 V CA 1.880 64.204 62.300 0.039 0.000 0.991 5020 V CB -0.547 31.285 31.823 0.014 0.000 0.634 5020 V HN 0.390 nan 8.190 nan 0.000 0.450 5021 I N 0.603 121.219 120.570 0.076 0.000 2.290 5021 I HA -0.280 3.890 4.170 -0.000 0.000 0.253 5021 I C 2.351 178.504 176.117 0.061 0.000 1.112 5021 I CA 1.631 62.977 61.300 0.075 0.000 1.377 5021 I CB -1.257 36.827 38.000 0.140 0.000 1.060 5021 I HN 0.494 nan 8.210 nan 0.000 0.428 5022 G N 1.148 109.990 108.800 0.069 0.000 2.808 5022 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.211 5022 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.211 5022 G C 1.591 176.528 174.900 0.061 0.000 1.364 5022 G CA 1.111 46.252 45.100 0.069 0.000 0.824 5022 G HN 0.190 nan 8.290 nan 0.000 0.630 5023 V N 2.583 122.516 119.914 0.033 0.000 2.311 5023 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 5023 V C 0.527 176.576 176.094 -0.075 0.000 1.077 5023 V CA 2.770 65.070 62.300 -0.001 0.000 1.067 5023 V CB -1.193 30.505 31.823 -0.208 0.000 0.659 5023 V HN 0.310 nan 8.190 nan 0.000 0.451 5024 P HA -0.136 nan 4.420 nan 0.000 0.212 5024 P C 1.933 179.250 177.300 0.029 0.000 1.178 5024 P CA 1.674 64.731 63.100 -0.072 0.000 0.915 5024 P CB -0.150 31.521 31.700 -0.049 0.000 0.788 5025 V N -0.177 119.769 119.914 0.054 0.000 2.392 5025 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 5025 V C 2.374 178.546 176.094 0.129 0.000 1.059 5025 V CA 2.150 64.498 62.300 0.079 0.000 1.051 5025 V CB -1.818 30.047 31.823 0.071 0.000 0.658 5025 V HN 0.113 nan 8.190 nan 0.000 0.455 5026 A N -0.474 122.458 122.820 0.186 0.000 1.842 5026 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 5026 A C 2.081 179.859 177.584 0.323 0.000 1.206 5026 A CA 2.247 54.446 52.037 0.271 0.000 0.630 5026 A CB -1.071 18.147 19.000 0.363 0.000 0.839 5026 A HN 0.601 nan 8.150 nan 0.000 0.447 5027 Y N -0.250 120.085 120.300 0.058 0.000 2.403 5027 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 5027 Y C 2.791 178.711 175.900 0.032 0.000 1.143 5027 Y CA 0.189 58.320 58.100 0.051 0.000 1.257 5027 Y CB -0.255 38.224 38.460 0.031 0.000 0.984 5027 Y HN 0.408 nan 8.280 nan 0.000 0.550 5028 A N 0.144 123.085 122.820 0.203 0.000 1.854 5028 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 5028 A C 1.530 179.165 177.584 0.084 0.000 1.192 5028 A CA 1.102 53.205 52.037 0.110 0.000 0.611 5028 A CB -0.778 18.272 19.000 0.083 0.000 0.832 5028 A HN 0.283 nan 8.150 nan 0.000 0.442 5029 S N 0.000 115.758 115.700 0.097 0.000 2.592 5029 S HA 0.470 4.940 4.470 -0.000 0.000 0.305 5029 S C -2.304 172.357 174.600 0.102 0.000 1.118 5029 S CA -1.225 57.025 58.200 0.082 0.000 1.075 5029 S CB 0.808 64.055 63.200 0.079 0.000 1.107 5029 S HN 0.177 nan 8.310 nan 0.000 0.503 5030 P HA -0.073 nan 4.420 nan 0.000 0.242 5030 P C 1.584 179.002 177.300 0.197 0.000 1.197 5030 P CA 0.313 63.468 63.100 0.090 0.000 0.765 5030 P CB -0.024 31.630 31.700 -0.078 0.000 0.936 5031 Q N 0.636 120.522 119.800 0.144 0.000 2.135 5031 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 5031 Q C -0.181 175.933 176.000 0.190 0.000 0.981 5031 Q CA 1.715 57.609 55.803 0.152 0.000 0.856 5031 Q CB -1.046 27.746 28.738 0.089 0.000 0.902 5031 Q HN 0.316 nan 8.270 nan 0.000 0.425 5032 D N 0.237 120.735 120.400 0.164 0.000 2.892 5032 D HA 0.038 4.678 4.640 -0.000 0.000 0.291 5032 D C 0.873 177.241 176.300 0.114 0.000 1.341 5032 D CA -0.472 53.588 54.000 0.100 0.000 0.844 5032 D CB -0.405 40.432 40.800 0.061 0.000 1.093 5032 D HN 0.485 nan 8.370 nan 0.000 0.480 5033 W N 1.235 122.519 121.300 -0.025 0.000 2.467 5033 W HA -0.069 4.591 4.660 -0.000 0.000 0.275 5033 W C 0.362 176.852 176.519 -0.049 0.000 1.239 5033 W CA 1.054 58.365 57.345 -0.056 0.000 1.266 5033 W CB -0.781 28.632 29.460 -0.079 0.000 1.112 5033 W HN 0.064 nan 8.180 nan 0.000 0.576 5034 D N 1.357 121.339 120.400 -0.698 0.000 2.194 5034 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 5034 D C 2.108 178.191 176.300 -0.362 0.000 0.964 5034 D CA 1.818 55.345 54.000 -0.788 0.000 0.846 5034 D CB -0.570 39.774 40.800 -0.760 0.000 0.962 5034 D HN 0.370 nan 8.370 nan 0.000 0.490 5035 R N -0.279 120.103 120.500 -0.196 0.000 2.121 5035 R HA 0.263 4.603 4.340 -0.000 0.000 0.206 5035 R C 2.114 178.379 176.300 -0.058 0.000 1.094 5035 R CA 0.653 56.686 56.100 -0.112 0.000 1.055 5035 R CB -0.817 29.444 30.300 -0.065 0.000 0.964 5035 R HN 0.011 nan 8.270 nan 0.000 0.473 5036 S N 1.390 117.080 115.700 -0.017 0.000 2.442 5036 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 5036 S C 1.639 176.268 174.600 0.049 0.000 1.007 5036 S CA 1.498 59.718 58.200 0.034 0.000 0.965 5036 S CB -0.238 63.005 63.200 0.070 0.000 0.773 5036 S HN 0.543 nan 8.310 nan 0.000 0.504 5037 K N 0.149 120.550 120.400 0.002 0.000 2.144 5037 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 5037 K C 1.970 178.635 176.600 0.107 0.000 1.047 5037 K CA 1.844 58.147 56.287 0.026 0.000 0.927 5037 K CB -0.308 32.126 32.500 -0.110 0.000 0.716 5037 K HN 0.224 nan 8.250 nan 0.000 0.454 5038 Q N 0.760 120.580 119.800 0.034 0.000 2.302 5038 Q HA 0.191 4.531 4.340 -0.000 0.000 0.202 5038 Q C 1.925 177.992 176.000 0.111 0.000 0.936 5038 Q CA 0.839 56.676 55.803 0.058 0.000 0.886 5038 Q CB 0.095 28.818 28.738 -0.025 0.000 0.986 5038 Q HN 0.461 nan 8.270 nan 0.000 0.487 5039 L N -0.497 120.778 121.223 0.087 0.000 2.376 5039 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 5039 L C 1.715 178.648 176.870 0.107 0.000 1.133 5039 L CA 0.635 55.527 54.840 0.086 0.000 0.816 5039 L CB -0.229 41.871 42.059 0.069 0.000 0.933 5039 L HN 0.200 nan 8.230 nan 0.000 0.449 5040 I N -1.681 118.974 120.570 0.142 0.000 2.703 5040 I HA -0.133 4.037 4.170 -0.000 0.000 0.259 5040 I C 1.891 178.059 176.117 0.085 0.000 1.151 5040 I CA 0.895 62.270 61.300 0.125 0.000 1.470 5040 I CB 0.069 38.179 38.000 0.184 0.000 1.112 5040 I HN 0.097 nan 8.210 nan 0.000 0.437 5041 F N 0.280 120.233 119.950 0.006 0.000 2.664 5041 F HA -0.017 4.510 4.527 -0.000 0.000 0.296 5041 F C 1.971 177.778 175.800 0.012 0.000 1.125 5041 F CA 0.381 58.381 58.000 -0.001 0.000 1.444 5041 F CB -0.044 38.953 39.000 -0.006 0.000 1.114 5041 F HN -0.041 nan 8.300 nan 0.000 0.576 5042 L N 0.422 121.757 121.223 0.187 0.000 1.932 5042 L HA -0.068 4.272 4.340 -0.000 0.000 0.217 5042 L C 2.488 179.422 176.870 0.107 0.000 1.077 5042 L CA 2.563 57.478 54.840 0.125 0.000 0.765 5042 L CB -1.480 40.637 42.059 0.097 0.000 0.888 5042 L HN 0.121 nan 8.230 nan 0.000 0.433 5043 G N -1.437 107.419 108.800 0.094 0.000 2.446 5043 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 5043 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 5043 G C 1.459 176.431 174.900 0.120 0.000 1.168 5043 G CA 1.105 46.281 45.100 0.126 0.000 0.771 5043 G HN 0.545 nan 8.290 nan 0.000 0.551 5044 S N 0.709 116.387 115.700 -0.036 0.000 2.452 5044 S HA -0.244 4.226 4.470 -0.000 0.000 0.253 5044 S C 2.474 177.080 174.600 0.011 0.000 1.061 5044 S CA 1.896 60.003 58.200 -0.154 0.000 1.273 5044 S CB -1.237 61.763 63.200 -0.334 0.000 1.191 5044 S HN 0.624 nan 8.310 nan 0.000 0.430 5045 G N 0.957 109.774 108.800 0.028 0.000 2.442 5045 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 5045 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 5045 G C 1.374 176.352 174.900 0.131 0.000 1.141 5045 G CA 1.108 46.259 45.100 0.085 0.000 0.763 5045 G HN 0.420 nan 8.290 nan 0.000 0.554 5046 L N -1.171 120.136 121.223 0.141 0.000 2.201 5046 L HA 0.191 4.531 4.340 -0.000 0.000 0.212 5046 L C 2.231 179.217 176.870 0.194 0.000 1.105 5046 L CA 1.228 56.152 54.840 0.140 0.000 0.775 5046 L CB -0.393 41.739 42.059 0.121 0.000 0.913 5046 L HN 0.446 nan 8.230 nan 0.000 0.440 5047 W N -0.366 120.936 121.300 0.004 0.000 2.452 5047 W HA -0.088 4.572 4.660 -0.001 0.000 0.313 5047 W C 2.213 178.731 176.519 -0.002 0.000 1.176 5047 W CA 1.008 58.353 57.345 -0.001 0.000 1.350 5047 W CB -0.046 29.409 29.460 -0.009 0.000 1.148 5047 W HN 0.087 nan 8.180 nan 0.000 0.498 5048 I N 1.677 122.592 120.570 0.575 0.000 2.163 5048 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 5048 I C 2.631 178.857 176.117 0.182 0.000 1.085 5048 I CA 2.208 63.743 61.300 0.392 0.000 1.347 5048 I CB -1.463 36.676 38.000 0.232 0.000 1.044 5048 I HN 0.155 nan 8.210 nan 0.000 0.408 5049 A N -0.238 122.669 122.820 0.146 0.000 1.902 5049 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 5049 A C 2.385 180.000 177.584 0.052 0.000 1.181 5049 A CA 1.485 53.575 52.037 0.087 0.000 0.623 5049 A CB -0.980 18.069 19.000 0.082 0.000 0.818 5049 A HN 0.430 nan 8.150 nan 0.000 0.443 5050 L N -0.446 120.804 121.223 0.044 0.000 2.201 5050 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 5050 L C 2.320 179.144 176.870 -0.077 0.000 1.105 5050 L CA 0.736 55.563 54.840 -0.022 0.000 0.775 5050 L CB -0.075 41.952 42.059 -0.052 0.000 0.913 5050 L HN 0.289 nan 8.230 nan 0.000 0.440 5051 V N -0.612 119.247 119.914 -0.092 0.000 2.346 5051 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 5051 V C 2.197 178.259 176.094 -0.052 0.000 1.037 5051 V CA 1.092 63.316 62.300 -0.127 0.000 1.029 5051 V CB -0.209 31.515 31.823 -0.165 0.000 0.663 5051 V HN 0.273 nan 8.190 nan 0.000 0.454 5052 L N -0.315 120.904 121.223 -0.006 0.000 2.265 5052 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 5052 L C 2.277 179.135 176.870 -0.019 0.000 1.117 5052 L CA 1.256 56.096 54.840 0.001 0.000 0.782 5052 L CB -0.738 41.341 42.059 0.032 0.000 0.914 5052 L HN 0.133 nan 8.230 nan 0.000 0.441 5053 V N -1.376 118.533 119.914 -0.009 0.000 2.323 5053 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 5053 V C 2.269 178.367 176.094 0.006 0.000 1.041 5053 V CA 1.439 63.742 62.300 0.005 0.000 1.025 5053 V CB -0.183 31.651 31.823 0.018 0.000 0.656 5053 V HN 0.216 nan 8.190 nan 0.000 0.451 5054 V N 0.923 120.846 119.914 0.015 0.000 2.867 5054 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 5054 V C 2.313 178.348 176.094 -0.098 0.000 1.099 5054 V CA 1.504 63.870 62.300 0.111 0.000 1.122 5054 V CB -1.699 30.171 31.823 0.078 0.000 0.708 5054 V HN 0.603 nan 8.190 nan 0.000 0.490 5055 G N 0.806 109.508 108.800 -0.163 0.000 2.981 5055 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.199 5055 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.199 5055 G C 1.441 175.938 174.900 -0.672 0.000 1.434 5055 G CA 1.248 46.148 45.100 -0.333 0.000 0.800 5055 G HN 0.330 nan 8.290 nan 0.000 0.702 5056 V N 1.139 120.836 119.914 -0.363 0.000 2.982 5056 V HA -0.094 4.026 4.120 -0.000 0.000 0.265 5056 V C 2.750 178.686 176.094 -0.262 0.000 1.122 5056 V CA 1.128 63.259 62.300 -0.282 0.000 1.143 5056 V CB -0.508 31.293 31.823 -0.037 0.000 0.726 5056 V HN 0.345 nan 8.190 nan 0.000 0.507 5057 L N 0.261 121.320 121.223 -0.273 0.000 2.023 5057 L HA -0.126 4.213 4.340 -0.000 0.000 0.205 5057 L C 2.520 179.027 176.870 -0.606 0.000 1.073 5057 L CA 1.890 56.576 54.840 -0.256 0.000 0.745 5057 L CB -0.516 41.517 42.059 -0.045 0.000 0.900 5057 L HN 0.441 nan 8.230 nan 0.000 0.435 5058 N N 0.515 118.759 118.700 -0.760 0.000 2.166 5058 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 5058 N C 1.170 176.502 175.510 -0.297 0.000 1.019 5058 N CA 1.387 54.037 53.050 -0.666 0.000 0.856 5058 N CB -0.187 38.058 38.487 -0.403 0.000 0.993 5058 N HN 0.139 nan 8.380 nan 0.000 0.426 5059 F N -0.820 119.008 119.950 -0.204 0.000 2.703 5059 F HA 0.231 4.757 4.527 -0.000 0.000 0.299 5059 F C 0.587 176.243 175.800 -0.239 0.000 1.229 5059 F CA -0.116 57.753 58.000 -0.218 0.000 1.430 5059 F CB -0.827 38.008 39.000 -0.275 0.000 1.053 5059 F HN 0.000 nan 8.300 nan 0.000 0.513 5060 F N -1.993 117.902 119.950 -0.093 0.000 2.925 5060 F HA 0.244 4.771 4.527 -0.000 0.000 0.359 5060 F C 1.541 177.267 175.800 -0.123 0.000 1.038 5060 F CA -0.245 57.696 58.000 -0.099 0.000 1.130 5060 F CB 0.125 39.053 39.000 -0.121 0.000 1.093 5060 F HN -0.137 nan 8.300 nan 0.000 0.561 5061 V N -0.219 119.698 119.914 0.006 0.000 3.635 5061 V HA 0.396 4.516 4.120 -0.000 0.000 0.266 5061 V C 0.192 176.292 176.094 0.011 0.000 1.316 5061 V CA 1.076 63.362 62.300 -0.024 0.000 1.060 5061 V CB 0.611 32.377 31.823 -0.094 0.000 0.820 5061 V HN -0.116 nan 8.190 nan 0.000 0.447 5062 V N 0.000 119.922 119.914 0.013 0.000 0.000 5062 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 5062 V CA 0.000 62.319 62.300 0.031 0.000 0.000 5062 V CB 0.000 31.842 31.823 0.032 0.000 0.000 5062 V HN 0.000 nan 8.190 nan 0.000 0.000