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 2axt_1_h DATA FIRST_RESID 5002 DATA SEQUENCE ARRTWLGDIL RPLNSEYGKV APGWGTTPLM AVFMGLFLVF LLIILEIYNS DATA SEQUENCE TLILDGVNVS WKAL 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 5002 A HA 0.000 nan 4.320 nan 0.000 0.244 5002 A C 0.000 177.582 177.584 -0.004 0.000 1.274 5002 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 5002 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 5003 R N -1.072 119.427 120.500 -0.001 0.000 3.025 5003 R HA 0.500 4.840 4.340 0.000 0.000 0.235 5003 R C -0.309 175.996 176.300 0.009 0.000 1.493 5003 R CA 0.597 56.700 56.100 0.006 0.000 0.923 5003 R CB 0.127 30.431 30.300 0.007 0.000 1.467 5003 R HN 1.610 nan 8.270 nan 0.000 0.395 5004 R N 0.704 121.211 120.500 0.012 0.000 2.679 5004 R HA 0.619 4.959 4.340 0.000 0.000 0.269 5004 R C 0.092 176.413 176.300 0.035 0.000 1.076 5004 R CA 0.712 56.821 56.100 0.015 0.000 1.160 5004 R CB 0.418 30.725 30.300 0.012 0.000 1.054 5004 R HN 0.678 nan 8.270 nan 0.000 0.507 5005 T N -3.703 110.878 114.554 0.047 0.000 2.957 5005 T HA 0.263 4.613 4.350 0.000 0.000 0.336 5005 T C 0.396 175.175 174.700 0.132 0.000 1.462 5005 T CA -0.136 62.022 62.100 0.097 0.000 1.073 5005 T CB 0.645 69.570 68.868 0.094 0.000 1.319 5005 T HN 0.858 nan 8.240 nan 0.000 0.485 5006 W N 2.477 123.775 121.300 -0.003 0.000 2.278 5006 W HA -0.261 4.399 4.660 -0.000 0.000 0.339 5006 W C 1.826 178.344 176.519 -0.003 0.000 1.348 5006 W CA 2.079 59.422 57.345 -0.003 0.000 1.289 5006 W CB -0.407 29.051 29.460 -0.002 0.000 1.124 5006 W HN 0.637 nan 8.180 nan 0.000 0.469 5007 L N 1.083 122.337 121.223 0.051 0.000 2.012 5007 L HA -0.123 4.217 4.340 0.000 0.000 0.210 5007 L C 2.351 179.101 176.870 -0.199 0.000 1.073 5007 L CA 2.649 57.356 54.840 -0.222 0.000 0.748 5007 L CB -1.988 40.109 42.059 0.062 0.000 0.891 5007 L HN 0.334 nan 8.230 nan 0.000 0.431 5008 G N -0.753 108.006 108.800 -0.070 0.000 2.475 5008 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 5008 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 5008 G C 1.157 175.999 174.900 -0.096 0.000 1.125 5008 G CA 0.956 46.018 45.100 -0.062 0.000 0.755 5008 G HN 0.409 nan 8.290 nan 0.000 0.565 5009 D N 0.568 120.892 120.400 -0.126 0.000 2.120 5009 D HA -0.010 4.630 4.640 0.000 0.000 0.202 5009 D C 2.514 178.707 176.300 -0.177 0.000 0.972 5009 D CA 0.287 54.213 54.000 -0.124 0.000 0.837 5009 D CB -0.284 40.458 40.800 -0.096 0.000 0.989 5009 D HN 0.393 nan 8.370 nan 0.000 0.469 5010 I N 0.403 120.789 120.570 -0.307 0.000 2.953 5010 I HA -0.165 4.005 4.170 0.000 0.000 0.271 5010 I C 1.759 177.749 176.117 -0.212 0.000 1.286 5010 I CA 0.663 61.772 61.300 -0.318 0.000 1.449 5010 I CB -0.094 37.579 38.000 -0.546 0.000 1.086 5010 I HN -0.005 nan 8.210 nan 0.000 0.483 5011 L N -0.757 120.363 121.223 -0.171 0.000 2.577 5011 L HA 0.125 4.465 4.340 0.000 0.000 0.225 5011 L C 2.436 179.260 176.870 -0.078 0.000 1.053 5011 L CA -0.022 54.750 54.840 -0.114 0.000 0.866 5011 L CB -0.236 41.762 42.059 -0.101 0.000 1.132 5011 L HN -0.004 nan 8.230 nan 0.000 0.486 5012 R N 1.675 122.131 120.500 -0.074 0.000 2.190 5012 R HA -0.201 4.139 4.340 0.000 0.000 0.255 5012 R C -0.811 175.466 176.300 -0.038 0.000 1.143 5012 R CA 2.254 58.324 56.100 -0.050 0.000 0.965 5012 R CB -1.493 28.778 30.300 -0.047 0.000 0.889 5012 R HN 0.239 nan 8.270 nan 0.000 0.448 5013 P HA -0.098 nan 4.420 nan 0.000 0.239 5013 P C 0.635 177.919 177.300 -0.027 0.000 1.184 5013 P CA 1.119 64.200 63.100 -0.032 0.000 0.760 5013 P CB 0.106 31.783 31.700 -0.038 0.000 0.884 5014 L N -0.868 120.337 121.223 -0.030 0.000 2.362 5014 L HA 0.189 4.529 4.340 0.000 0.000 0.204 5014 L C 1.723 178.588 176.870 -0.009 0.000 1.060 5014 L CA 0.402 55.228 54.840 -0.023 0.000 0.827 5014 L CB -0.386 41.654 42.059 -0.032 0.000 1.027 5014 L HN -0.047 nan 8.230 nan 0.000 0.474 5015 N N 0.251 118.946 118.700 -0.009 0.000 3.324 5015 N HA 0.026 4.766 4.740 0.000 0.000 0.302 5015 N C 0.445 175.963 175.510 0.014 0.000 1.360 5015 N CA 0.225 53.279 53.050 0.007 0.000 1.190 5015 N CB 0.491 38.974 38.487 -0.006 0.000 1.462 5015 N HN 0.213 nan 8.380 nan 0.000 0.532 5016 S N -0.495 115.218 115.700 0.022 0.000 2.727 5016 S HA 0.120 4.590 4.470 0.000 0.000 0.249 5016 S C 0.652 175.283 174.600 0.052 0.000 1.079 5016 S CA -0.309 57.907 58.200 0.027 0.000 0.912 5016 S CB 0.109 63.313 63.200 0.006 0.000 0.861 5016 S HN 0.298 nan 8.310 nan 0.000 0.484 5017 E N 1.591 121.818 120.200 0.045 0.000 2.320 5017 E HA 0.195 4.545 4.350 0.000 0.000 0.234 5017 E C 0.187 176.820 176.600 0.055 0.000 1.290 5017 E CA -0.490 55.932 56.400 0.037 0.000 1.545 5017 E CB -0.161 29.541 29.700 0.003 0.000 1.379 5017 E HN 0.513 nan 8.360 nan 0.000 0.437 5018 Y N 1.540 121.828 120.300 -0.020 0.000 1.857 5018 Y HA -0.341 4.209 4.550 -0.000 0.000 0.218 5018 Y C 2.316 178.204 175.900 -0.020 0.000 1.057 5018 Y CA 2.454 60.542 58.100 -0.020 0.000 1.006 5018 Y CB -0.909 37.541 38.460 -0.017 0.000 0.886 5018 Y HN 0.194 nan 8.280 nan 0.000 0.527 5019 G N 0.305 108.812 108.800 -0.488 0.000 2.470 5019 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 5019 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 5019 G C 0.850 175.603 174.900 -0.244 0.000 1.121 5019 G CA 0.746 45.545 45.100 -0.501 0.000 0.766 5019 G HN 0.731 nan 8.290 nan 0.000 0.553 5020 K N -0.096 120.221 120.400 -0.139 0.000 2.510 5020 K HA 0.337 4.657 4.320 0.000 0.000 0.272 5020 K C -0.222 176.318 176.600 -0.099 0.000 1.025 5020 K CA 0.832 57.067 56.287 -0.086 0.000 1.134 5020 K CB -0.172 32.296 32.500 -0.054 0.000 0.827 5020 K HN 1.201 nan 8.250 nan 0.000 0.485 5021 V N 1.324 121.192 119.914 -0.077 0.000 2.789 5021 V HA 0.708 4.828 4.120 0.000 0.000 0.300 5021 V C 0.116 176.181 176.094 -0.049 0.000 1.184 5021 V CA -0.232 62.024 62.300 -0.073 0.000 0.930 5021 V CB 1.400 33.169 31.823 -0.090 0.000 1.041 5021 V HN 1.677 nan 8.190 nan 0.000 0.430 5022 A N 7.344 130.139 122.820 -0.042 0.000 2.475 5022 A HA 0.701 5.021 4.320 0.000 0.000 0.239 5022 A C -2.439 175.135 177.584 -0.016 0.000 1.087 5022 A CA -0.476 51.547 52.037 -0.024 0.000 0.779 5022 A CB -0.422 18.567 19.000 -0.019 0.000 1.036 5022 A HN 0.818 nan 8.150 nan 0.000 0.506 5023 P HA 0.509 nan 4.420 nan 0.000 0.286 5023 P C 0.879 178.211 177.300 0.053 0.000 1.261 5023 P CA 0.944 64.056 63.100 0.020 0.000 0.821 5023 P CB 1.286 33.000 31.700 0.024 0.000 1.013 5024 G N 1.475 110.318 108.800 0.072 0.000 2.622 5024 G HA2 -0.285 3.675 3.960 0.000 0.000 0.307 5024 G HA3 -0.285 3.675 3.960 0.000 0.000 0.307 5024 G C -0.172 174.825 174.900 0.163 0.000 1.226 5024 G CA 0.170 45.374 45.100 0.173 0.000 0.997 5024 G HN 0.494 nan 8.290 nan 0.000 0.551 5025 W N 3.497 124.793 121.300 -0.006 0.000 3.391 5025 W HA 0.492 5.152 4.660 0.000 0.000 0.372 5025 W C 2.015 178.531 176.519 -0.004 0.000 1.171 5025 W CA 0.231 57.573 57.345 -0.004 0.000 1.862 5025 W CB -0.634 28.826 29.460 0.000 0.000 1.048 5025 W HN 1.128 nan 8.180 nan 0.000 0.726 5026 G N 1.429 110.314 108.800 0.141 0.000 3.318 5026 G HA2 -0.442 3.518 3.960 0.000 0.000 0.519 5026 G HA3 -0.442 3.518 3.960 0.000 0.000 0.519 5026 G C 1.287 176.237 174.900 0.084 0.000 0.920 5026 G CA 2.319 47.467 45.100 0.079 0.000 0.758 5026 G HN 0.238 nan 8.290 nan 0.000 1.160 5027 T N -0.235 114.345 114.554 0.045 0.000 3.148 5027 T HA 0.154 4.504 4.350 0.000 0.000 0.253 5027 T C 2.220 176.958 174.700 0.063 0.000 1.134 5027 T CA 1.420 63.546 62.100 0.043 0.000 1.051 5027 T CB -0.242 68.628 68.868 0.004 0.000 0.959 5027 T HN 0.484 nan 8.240 nan 0.000 0.525 5028 T N 3.101 117.701 114.554 0.076 0.000 2.684 5028 T HA -0.141 4.209 4.350 0.000 0.000 0.267 5028 T C -0.602 174.182 174.700 0.140 0.000 1.032 5028 T CA 1.720 63.874 62.100 0.091 0.000 1.155 5028 T CB -1.291 67.641 68.868 0.108 0.000 0.857 5028 T HN 0.418 nan 8.240 nan 0.000 0.457 5029 P HA 0.098 nan 4.420 nan 0.000 0.222 5029 P C 1.488 178.870 177.300 0.136 0.000 1.153 5029 P CA 0.317 63.507 63.100 0.150 0.000 0.798 5029 P CB -0.081 31.697 31.700 0.129 0.000 0.796 5030 L N -1.149 120.155 121.223 0.135 0.000 2.109 5030 L HA -0.006 4.334 4.340 0.000 0.000 0.207 5030 L C 2.231 179.247 176.870 0.243 0.000 1.086 5030 L CA 1.648 56.598 54.840 0.183 0.000 0.760 5030 L CB -0.924 41.222 42.059 0.146 0.000 0.910 5030 L HN -0.103 nan 8.230 nan 0.000 0.437 5031 M N -1.062 118.625 119.600 0.145 0.000 2.117 5031 M HA -0.165 4.315 4.480 0.000 0.000 0.262 5031 M C 2.125 178.523 176.300 0.162 0.000 1.065 5031 M CA 1.951 57.324 55.300 0.122 0.000 1.114 5031 M CB -0.173 32.455 32.600 0.047 0.000 1.361 5031 M HN 0.316 nan 8.290 nan 0.000 0.408 5032 A N -0.320 122.584 122.820 0.141 0.000 2.019 5032 A HA -0.094 4.226 4.320 0.000 0.000 0.219 5032 A C 1.980 179.644 177.584 0.133 0.000 1.164 5032 A CA 1.789 53.903 52.037 0.129 0.000 0.644 5032 A CB -0.939 18.134 19.000 0.123 0.000 0.805 5032 A HN 0.458 nan 8.150 nan 0.000 0.449 5033 V N -1.674 118.328 119.914 0.147 0.000 2.346 5033 V HA -0.161 3.959 4.120 0.000 0.000 0.244 5033 V C 2.221 178.359 176.094 0.072 0.000 1.037 5033 V CA 1.747 64.100 62.300 0.088 0.000 1.029 5033 V CB -1.010 30.846 31.823 0.055 0.000 0.663 5033 V HN 0.523 nan 8.190 nan 0.000 0.454 5034 F N -0.326 119.657 119.950 0.055 0.000 2.126 5034 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 5034 F C 2.449 178.318 175.800 0.115 0.000 1.096 5034 F CA 1.852 59.891 58.000 0.065 0.000 1.255 5034 F CB -0.523 38.492 39.000 0.025 0.000 0.997 5034 F HN 0.034 nan 8.300 nan 0.000 0.479 5035 M N -0.361 119.404 119.600 0.275 0.000 2.180 5035 M HA -0.215 4.265 4.480 0.000 0.000 0.260 5035 M C 2.661 179.103 176.300 0.237 0.000 1.071 5035 M CA 2.164 57.611 55.300 0.245 0.000 1.096 5035 M CB -1.465 31.238 32.600 0.172 0.000 1.276 5035 M HN 0.267 nan 8.290 nan 0.000 0.426 5036 G N 0.059 108.951 108.800 0.153 0.000 2.507 5036 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 5036 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 5036 G C 1.379 176.343 174.900 0.107 0.000 1.119 5036 G CA 0.834 45.998 45.100 0.108 0.000 0.751 5036 G HN 0.260 nan 8.290 nan 0.000 0.574 5037 L N -0.533 120.757 121.223 0.112 0.000 2.005 5037 L HA 0.158 4.498 4.340 0.000 0.000 0.207 5037 L C 2.434 179.438 176.870 0.224 0.000 1.072 5037 L CA 1.411 56.305 54.840 0.090 0.000 0.744 5037 L CB -0.841 41.196 42.059 -0.037 0.000 0.895 5037 L HN 0.234 nan 8.230 nan 0.000 0.433 5038 F N -0.401 119.636 119.950 0.145 0.000 2.069 5038 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 5038 F C 2.287 178.195 175.800 0.180 0.000 1.113 5038 F CA 1.914 60.061 58.000 0.245 0.000 1.214 5038 F CB -0.787 38.337 39.000 0.207 0.000 0.978 5038 F HN 0.166 nan 8.300 nan 0.000 0.474 5039 L N 0.381 121.662 121.223 0.096 0.000 1.978 5039 L HA -0.233 4.107 4.340 0.000 0.000 0.218 5039 L C 2.328 179.135 176.870 -0.106 0.000 1.075 5039 L CA 2.163 56.955 54.840 -0.079 0.000 0.767 5039 L CB -1.459 40.615 42.059 0.025 0.000 0.890 5039 L HN 0.086 nan 8.230 nan 0.000 0.434 5040 V N -0.200 119.713 119.914 -0.001 0.000 2.469 5040 V HA -0.305 3.815 4.120 0.000 0.000 0.251 5040 V C 2.366 178.479 176.094 0.032 0.000 1.064 5040 V CA 1.961 64.266 62.300 0.008 0.000 1.066 5040 V CB -0.962 30.883 31.823 0.037 0.000 0.667 5040 V HN 0.670 nan 8.190 nan 0.000 0.461 5041 F N 0.691 120.586 119.950 -0.091 0.000 2.134 5041 F HA -0.153 4.374 4.527 0.000 0.000 0.299 5041 F C 1.942 177.659 175.800 -0.140 0.000 1.097 5041 F CA 1.621 59.567 58.000 -0.089 0.000 1.264 5041 F CB -0.631 38.342 39.000 -0.045 0.000 1.001 5041 F HN 0.088 nan 8.300 nan 0.000 0.479 5042 L N -0.109 120.645 121.223 -0.781 0.000 2.083 5042 L HA -0.183 4.157 4.340 0.000 0.000 0.209 5042 L C 2.546 179.178 176.870 -0.396 0.000 1.083 5042 L CA 1.245 55.596 54.840 -0.816 0.000 0.752 5042 L CB -0.943 40.666 42.059 -0.751 0.000 0.899 5042 L HN 0.308 nan 8.230 nan 0.000 0.433 5043 L N -0.000 121.073 121.223 -0.249 0.000 2.131 5043 L HA -0.172 4.168 4.340 0.000 0.000 0.210 5043 L C 2.329 179.144 176.870 -0.091 0.000 1.092 5043 L CA 1.508 56.267 54.840 -0.135 0.000 0.759 5043 L CB -0.157 41.850 42.059 -0.086 0.000 0.903 5043 L HN 0.089 nan 8.230 nan 0.000 0.435 5044 I N -1.020 119.508 120.570 -0.070 0.000 2.252 5044 I HA -0.294 3.876 4.170 0.000 0.000 0.245 5044 I C 2.243 178.346 176.117 -0.023 0.000 1.102 5044 I CA 1.249 62.545 61.300 -0.006 0.000 1.385 5044 I CB -0.195 37.853 38.000 0.080 0.000 1.064 5044 I HN 0.226 nan 8.210 nan 0.000 0.414 5045 I N 0.158 120.671 120.570 -0.094 0.000 2.094 5045 I HA -0.310 3.860 4.170 0.000 0.000 0.234 5045 I C 2.553 178.648 176.117 -0.037 0.000 1.063 5045 I CA 1.091 62.340 61.300 -0.084 0.000 1.328 5045 I CB -0.496 37.382 38.000 -0.203 0.000 1.058 5045 I HN 0.181 nan 8.210 nan 0.000 0.400 5046 L N 1.219 122.396 121.223 -0.077 0.000 2.085 5046 L HA -0.306 4.034 4.340 0.000 0.000 0.218 5046 L C 2.196 179.067 176.870 0.001 0.000 1.080 5046 L CA 2.045 56.866 54.840 -0.032 0.000 0.776 5046 L CB -0.744 41.265 42.059 -0.083 0.000 0.891 5046 L HN 0.280 nan 8.230 nan 0.000 0.437 5047 E N -1.129 119.062 120.200 -0.014 0.000 2.481 5047 E HA -0.055 4.295 4.350 0.000 0.000 0.195 5047 E C 2.184 178.795 176.600 0.018 0.000 1.047 5047 E CA 0.641 57.040 56.400 -0.002 0.000 0.867 5047 E CB 0.031 29.723 29.700 -0.013 0.000 0.858 5047 E HN 0.622 nan 8.360 nan 0.000 0.513 5048 I N -0.186 120.402 120.570 0.030 0.000 2.494 5048 I HA -0.179 3.991 4.170 0.000 0.000 0.250 5048 I C 2.087 178.246 176.117 0.070 0.000 1.112 5048 I CA 0.474 61.790 61.300 0.026 0.000 1.438 5048 I CB -0.030 37.968 38.000 -0.003 0.000 1.111 5048 I HN 0.096 nan 8.210 nan 0.000 0.431 5049 Y N 1.584 121.849 120.300 -0.058 0.000 2.181 5049 Y HA -0.225 4.326 4.550 0.000 0.000 0.288 5049 Y C 2.205 178.069 175.900 -0.061 0.000 1.146 5049 Y CA 1.358 59.417 58.100 -0.068 0.000 1.164 5049 Y CB -0.692 37.723 38.460 -0.076 0.000 0.982 5049 Y HN 0.223 nan 8.280 nan 0.000 0.515 5050 N N -0.709 118.055 118.700 0.106 0.000 2.521 5050 N HA -0.098 4.642 4.740 0.000 0.000 0.188 5050 N C 0.290 175.813 175.510 0.022 0.000 1.146 5050 N CA 0.819 53.878 53.050 0.014 0.000 0.893 5050 N CB -0.021 38.455 38.487 -0.018 0.000 0.975 5050 N HN 0.091 nan 8.380 nan 0.000 0.451 5051 S N -1.122 114.601 115.700 0.039 0.000 3.476 5051 S HA -0.117 4.353 4.470 0.000 0.000 0.309 5051 S C 0.459 175.065 174.600 0.010 0.000 1.222 5051 S CA 0.975 59.188 58.200 0.022 0.000 0.922 5051 S CB -1.649 61.562 63.200 0.019 0.000 1.023 5051 S HN 0.508 nan 8.310 nan 0.000 0.591 5052 T N 0.472 115.030 114.554 0.007 0.000 3.206 5052 T HA 0.421 4.772 4.350 0.000 0.000 0.253 5052 T C -0.034 174.667 174.700 0.000 0.000 1.042 5052 T CA 0.200 62.300 62.100 -0.000 0.000 0.931 5052 T CB 0.019 68.883 68.868 -0.006 0.000 1.029 5052 T HN 0.416 nan 8.240 nan 0.000 0.564 5053 L N 1.046 122.272 121.223 0.004 0.000 2.588 5053 L HA 0.492 4.832 4.340 0.000 0.000 0.256 5053 L C -1.643 175.229 176.870 0.003 0.000 1.083 5053 L CA -1.002 53.840 54.840 0.003 0.000 0.909 5053 L CB 0.134 42.195 42.059 0.003 0.000 1.121 5053 L HN -0.122 nan 8.230 nan 0.000 0.470 5054 I N 4.008 124.579 120.570 0.002 0.000 2.472 5054 I HA 0.504 4.674 4.170 0.000 0.000 0.290 5054 I C -0.068 176.049 176.117 -0.000 0.000 1.016 5054 I CA 0.089 61.389 61.300 0.001 0.000 1.348 5054 I CB 1.213 39.214 38.000 0.002 0.000 1.417 5054 I HN 0.459 nan 8.210 nan 0.000 0.521 5055 L N 4.124 125.345 121.223 -0.003 0.000 2.388 5055 L HA 0.422 4.762 4.340 0.000 0.000 0.264 5055 L C -0.686 176.181 176.870 -0.004 0.000 0.998 5055 L CA -1.109 53.729 54.840 -0.003 0.000 0.817 5055 L CB 1.832 43.889 42.059 -0.004 0.000 1.338 5055 L HN 0.452 nan 8.230 nan 0.000 0.414 5056 D N 2.267 122.666 120.400 -0.003 0.000 2.451 5056 D HA 0.148 4.788 4.640 0.000 0.000 0.254 5056 D C 1.075 177.373 176.300 -0.004 0.000 1.204 5056 D CA 1.562 55.560 54.000 -0.003 0.000 0.896 5056 D CB 1.139 41.937 40.800 -0.002 0.000 1.136 5056 D HN 0.902 nan 8.370 nan 0.000 0.499 5057 G N 1.458 110.256 108.800 -0.004 0.000 2.225 5057 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 5057 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 5057 G C 1.062 175.956 174.900 -0.010 0.000 0.988 5057 G CA 0.296 45.393 45.100 -0.005 0.000 0.625 5057 G HN 0.457 nan 8.290 nan 0.000 0.527 5058 V N 1.033 120.939 119.914 -0.013 0.000 2.325 5058 V HA 0.222 4.342 4.120 0.000 0.000 0.229 5058 V C 1.331 177.410 176.094 -0.026 0.000 1.062 5058 V CA 1.509 63.796 62.300 -0.023 0.000 1.039 5058 V CB -0.562 31.247 31.823 -0.024 0.000 0.667 5058 V HN 1.379 nan 8.190 nan 0.000 0.474 5059 N N 0.729 119.417 118.700 -0.021 0.000 3.107 5059 N HA -0.174 4.566 4.740 0.000 0.000 0.284 5059 N C -0.676 174.811 175.510 -0.039 0.000 1.807 5059 N CA 0.754 53.793 53.050 -0.019 0.000 1.776 5059 N CB -0.301 38.181 38.487 -0.008 0.000 0.810 5059 N HN 0.637 nan 8.380 nan 0.000 0.519 5060 V N 0.728 120.617 119.914 -0.041 0.000 2.184 5060 V HA 0.781 4.901 4.120 0.000 0.000 0.262 5060 V C 0.928 176.973 176.094 -0.082 0.000 1.209 5060 V CA 0.320 62.574 62.300 -0.077 0.000 1.070 5060 V CB 0.053 31.840 31.823 -0.059 0.000 1.244 5060 V HN 0.960 nan 8.190 nan 0.000 0.477 5061 S N 1.193 116.845 115.700 -0.081 0.000 2.667 5061 S HA 0.652 5.122 4.470 0.000 0.000 0.292 5061 S C -0.144 174.414 174.600 -0.071 0.000 1.126 5061 S CA -0.966 57.198 58.200 -0.060 0.000 0.881 5061 S CB 0.751 63.974 63.200 0.039 0.000 1.132 5061 S HN 0.446 nan 8.310 nan 0.000 0.492 5062 W N 1.535 122.847 121.300 0.019 0.000 2.424 5062 W HA 0.027 4.687 4.660 -0.000 0.000 0.264 5062 W C 0.719 177.243 176.519 0.008 0.000 1.229 5062 W CA 0.256 57.609 57.345 0.014 0.000 1.208 5062 W CB 0.233 29.703 29.460 0.016 0.000 1.127 5062 W HN 0.360 nan 8.180 nan 0.000 0.588 5063 K N 0.835 121.355 120.400 0.200 0.000 2.451 5063 K HA 0.265 4.585 4.320 0.000 0.000 0.280 5063 K C 0.491 177.134 176.600 0.071 0.000 1.020 5063 K CA 1.057 57.415 56.287 0.119 0.000 1.008 5063 K CB 1.020 33.571 32.500 0.086 0.000 0.917 5063 K HN 0.122 nan 8.250 nan 0.000 0.478 5064 A N 1.089 123.948 122.820 0.065 0.000 3.406 5064 A HA 0.215 4.535 4.320 0.000 0.000 0.114 5064 A C 0.093 177.702 177.584 0.043 0.000 1.338 5064 A CA 0.138 52.200 52.037 0.042 0.000 1.496 5064 A CB -0.755 18.265 19.000 0.034 0.000 1.305 5064 A HN 0.538 nan 8.150 nan 0.000 0.582 5065 L N 0.000 121.253 121.223 0.050 0.000 2.949 5065 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5065 L CA 0.000 54.865 54.840 0.042 0.000 0.813 5065 L CB 0.000 42.086 42.059 0.045 0.000 0.961 5065 L HN 0.000 nan 8.230 nan 0.000 0.502