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_u DATA FIRST_RESID 5037 DATA SEQUENCE EELVNVVDEK LGTAYGEKID LNNTNIAAFI QYRGLYPTLA KLIVKNAPYE DATA SEQUENCE SVEDVLNIPG LTERQKQILR ENLEHFTVTE VETALVEGGD RYNNGLYK 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 5037 E HA 0.000 nan 4.350 nan 0.000 0.291 5037 E C 0.000 176.599 176.600 -0.001 0.000 1.382 5037 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 5037 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 5038 E N 2.602 122.800 120.200 -0.002 0.000 2.375 5038 E HA 0.537 4.887 4.350 0.000 0.000 0.280 5038 E C -0.922 175.676 176.600 -0.003 0.000 0.972 5038 E CA -1.215 55.184 56.400 -0.002 0.000 0.782 5038 E CB 1.059 30.758 29.700 -0.001 0.000 1.229 5038 E HN 0.137 nan 8.360 nan 0.000 0.439 5039 L N -0.137 121.084 121.223 -0.003 0.000 2.360 5039 L HA 0.837 5.178 4.340 0.000 0.000 0.271 5039 L C -0.415 176.452 176.870 -0.004 0.000 1.057 5039 L CA -1.066 53.771 54.840 -0.005 0.000 0.803 5039 L CB 0.934 42.990 42.059 -0.005 0.000 1.207 5039 L HN 0.503 nan 8.230 nan 0.000 0.445 5040 V N 0.258 120.168 119.914 -0.006 0.000 3.007 5040 V HA 0.430 4.550 4.120 0.000 0.000 0.311 5040 V C -0.266 175.824 176.094 -0.007 0.000 1.120 5040 V CA -0.837 61.460 62.300 -0.005 0.000 0.980 5040 V CB 1.992 33.813 31.823 -0.003 0.000 1.033 5040 V HN 0.928 nan 8.190 nan 0.000 0.429 5041 N N 1.849 120.546 118.700 -0.005 0.000 2.434 5041 N HA -0.000 4.740 4.740 0.000 0.000 0.268 5041 N C 1.153 176.657 175.510 -0.011 0.000 1.256 5041 N CA 0.624 53.670 53.050 -0.007 0.000 0.914 5041 N CB 1.654 40.139 38.487 -0.002 0.000 1.088 5041 N HN 0.708 nan 8.380 nan 0.000 0.478 5042 V N 3.297 123.199 119.914 -0.019 0.000 2.233 5042 V HA -0.200 3.921 4.120 0.000 0.000 0.247 5042 V C 2.062 178.131 176.094 -0.041 0.000 1.050 5042 V CA 1.459 63.741 62.300 -0.030 0.000 1.010 5042 V CB -0.956 30.845 31.823 -0.037 0.000 0.637 5042 V HN 0.389 nan 8.190 nan 0.000 0.444 5043 V N 2.838 122.728 119.914 -0.041 0.000 2.221 5043 V HA -0.212 3.908 4.120 0.000 0.000 0.242 5043 V C 2.541 178.634 176.094 -0.001 0.000 1.041 5043 V CA 2.480 64.750 62.300 -0.050 0.000 0.995 5043 V CB -1.076 30.727 31.823 -0.034 0.000 0.635 5043 V HN 0.903 nan 8.190 nan 0.000 0.448 5044 D N -0.131 120.283 120.400 0.022 0.000 2.407 5044 D HA -0.209 4.431 4.640 0.000 0.000 0.234 5044 D C 1.676 177.998 176.300 0.037 0.000 1.029 5044 D CA 0.997 55.025 54.000 0.045 0.000 0.937 5044 D CB -0.357 40.465 40.800 0.035 0.000 0.882 5044 D HN 0.685 nan 8.370 nan 0.000 0.531 5045 E N 0.197 120.408 120.200 0.020 0.000 2.340 5045 E HA -0.040 4.310 4.350 0.000 0.000 0.194 5045 E C 1.700 178.318 176.600 0.029 0.000 0.996 5045 E CA 0.010 56.421 56.400 0.019 0.000 0.869 5045 E CB 0.115 29.818 29.700 0.005 0.000 0.835 5045 E HN 0.130 nan 8.360 nan 0.000 0.493 5046 K N 0.520 120.934 120.400 0.025 0.000 2.365 5046 K HA 0.029 4.350 4.320 0.000 0.000 0.199 5046 K C 1.556 178.245 176.600 0.148 0.000 1.045 5046 K CA 0.280 56.590 56.287 0.038 0.000 0.962 5046 K CB 0.145 32.597 32.500 -0.081 0.000 0.759 5046 K HN 0.213 nan 8.250 nan 0.000 0.469 5047 L N -0.352 120.961 121.223 0.150 0.000 2.675 5047 L HA 0.016 4.356 4.340 0.000 0.000 0.238 5047 L C 1.597 178.517 176.870 0.083 0.000 1.155 5047 L CA 0.514 55.442 54.840 0.146 0.000 0.881 5047 L CB -0.083 42.043 42.059 0.111 0.000 1.008 5047 L HN 0.240 nan 8.230 nan 0.000 0.443 5048 G N -0.680 108.163 108.800 0.071 0.000 3.159 5048 G HA2 0.040 4.001 3.960 0.000 0.000 0.232 5048 G HA3 0.040 4.001 3.960 0.000 0.000 0.232 5048 G C 0.918 175.849 174.900 0.051 0.000 1.116 5048 G CA 0.629 45.758 45.100 0.048 0.000 0.767 5048 G HN 0.371 nan 8.290 nan 0.000 0.547 5049 T N -2.543 112.054 114.554 0.072 0.000 2.909 5049 T HA 0.679 5.029 4.350 0.000 0.000 0.251 5049 T C 1.973 176.723 174.700 0.084 0.000 1.119 5049 T CA 0.837 62.982 62.100 0.075 0.000 1.009 5049 T CB 0.626 69.545 68.868 0.085 0.000 2.376 5049 T HN 0.101 nan 8.240 nan 0.000 0.526 5050 A N 0.090 122.972 122.820 0.103 0.000 1.832 5050 A HA 0.238 4.559 4.320 0.000 0.000 0.214 5050 A C 1.001 178.655 177.584 0.117 0.000 1.242 5050 A CA 0.425 52.525 52.037 0.104 0.000 0.603 5050 A CB -1.585 17.484 19.000 0.115 0.000 0.902 5050 A HN 0.835 nan 8.150 nan 0.000 0.455 5051 Y N 1.174 121.493 120.300 0.030 0.000 2.996 5051 Y HA 0.196 4.746 4.550 0.000 0.000 0.347 5051 Y C 1.127 177.034 175.900 0.011 0.000 1.276 5051 Y CA 0.944 59.053 58.100 0.015 0.000 1.601 5051 Y CB -0.245 38.217 38.460 0.003 0.000 1.193 5051 Y HN 1.106 nan 8.280 nan 0.000 0.582 5052 G N 4.284 112.838 108.800 -0.409 0.000 2.207 5052 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 5052 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 5052 G C 0.164 175.006 174.900 -0.097 0.000 1.053 5052 G CA 0.404 45.358 45.100 -0.245 0.000 0.764 5052 G HN 0.977 nan 8.290 nan 0.000 0.495 5053 E N -1.885 118.263 120.200 -0.087 0.000 1.338 5053 E HA 0.074 4.424 4.350 0.000 0.000 0.206 5053 E C 0.813 177.427 176.600 0.023 0.000 0.983 5053 E CA 0.653 57.044 56.400 -0.015 0.000 1.002 5053 E CB -0.071 29.642 29.700 0.020 0.000 4.624 5053 E HN 0.497 nan 8.360 nan 0.000 0.692 5054 K N -0.112 120.302 120.400 0.024 0.000 2.128 5054 K HA 0.526 4.846 4.320 0.000 0.000 0.254 5054 K C -0.852 175.784 176.600 0.060 0.000 0.872 5054 K CA -0.851 55.497 56.287 0.101 0.000 0.733 5054 K CB 1.014 33.610 32.500 0.159 0.000 1.521 5054 K HN -0.098 nan 8.250 nan 0.000 0.406 5055 I N 1.860 122.513 120.570 0.138 0.000 2.378 5055 I HA 0.147 4.317 4.170 0.000 0.000 0.291 5055 I C -0.864 175.319 176.117 0.110 0.000 0.992 5055 I CA -0.522 60.814 61.300 0.060 0.000 1.154 5055 I CB 1.560 39.581 38.000 0.036 0.000 1.315 5055 I HN 0.481 nan 8.210 nan 0.000 0.448 5056 D N 7.293 127.750 120.400 0.096 0.000 2.441 5056 D HA 0.193 4.833 4.640 0.000 0.000 0.221 5056 D C 0.916 177.297 176.300 0.135 0.000 1.156 5056 D CA -0.267 53.829 54.000 0.161 0.000 0.896 5056 D CB 1.052 42.004 40.800 0.253 0.000 1.028 5056 D HN 0.433 nan 8.370 nan 0.000 0.509 5057 L N 2.973 124.315 121.223 0.198 0.000 2.642 5057 L HA -0.037 4.303 4.340 0.000 0.000 0.236 5057 L C 1.554 178.549 176.870 0.208 0.000 1.169 5057 L CA 0.588 55.601 54.840 0.289 0.000 0.851 5057 L CB -0.295 42.026 42.059 0.437 0.000 0.968 5057 L HN 0.348 nan 8.230 nan 0.000 0.453 5058 N N -1.746 117.014 118.700 0.101 0.000 2.257 5058 N HA 0.083 4.823 4.740 0.000 0.000 0.200 5058 N C 0.684 176.183 175.510 -0.018 0.000 1.163 5058 N CA -0.071 52.971 53.050 -0.013 0.000 0.891 5058 N CB 0.489 38.961 38.487 -0.025 0.000 1.067 5058 N HN 0.330 nan 8.380 nan 0.000 0.497 5059 N N 0.467 119.179 118.700 0.020 0.000 3.502 5059 N HA 0.025 4.765 4.740 0.000 0.000 0.226 5059 N C -0.267 175.269 175.510 0.043 0.000 1.133 5059 N CA 0.517 53.565 53.050 -0.004 0.000 1.143 5059 N CB -0.594 37.839 38.487 -0.091 0.000 1.346 5059 N HN -0.180 nan 8.380 nan 0.000 0.720 5060 T N 3.464 118.124 114.554 0.177 0.000 2.540 5060 T HA -0.154 4.197 4.350 0.000 0.000 0.212 5060 T C 0.505 175.151 174.700 -0.090 0.000 1.008 5060 T CA 0.436 62.591 62.100 0.093 0.000 1.178 5060 T CB -0.469 68.334 68.868 -0.109 0.000 1.005 5060 T HN 0.388 nan 8.240 nan 0.000 0.432 5061 N N 2.957 121.610 118.700 -0.078 0.000 2.479 5061 N HA 0.026 4.767 4.740 0.000 0.000 0.257 5061 N C 1.259 176.648 175.510 -0.203 0.000 1.232 5061 N CA -0.331 52.658 53.050 -0.101 0.000 0.920 5061 N CB 0.499 38.959 38.487 -0.044 0.000 1.105 5061 N HN 0.669 nan 8.380 nan 0.000 0.444 5062 I N 2.300 122.786 120.570 -0.140 0.000 2.091 5062 I HA -0.357 3.813 4.170 0.000 0.000 0.240 5062 I C 1.978 178.089 176.117 -0.011 0.000 1.046 5062 I CA 2.116 63.379 61.300 -0.063 0.000 1.306 5062 I CB -0.409 37.621 38.000 0.051 0.000 1.018 5062 I HN 0.797 nan 8.210 nan 0.000 0.404 5063 A N 0.189 123.012 122.820 0.004 0.000 2.292 5063 A HA 0.033 4.353 4.320 0.000 0.000 0.205 5063 A C 1.969 179.448 177.584 -0.174 0.000 1.243 5063 A CA 1.232 53.202 52.037 -0.112 0.000 0.783 5063 A CB -0.823 18.101 19.000 -0.126 0.000 0.760 5063 A HN 0.547 nan 8.150 nan 0.000 0.498 5064 A N -1.599 121.080 122.820 -0.235 0.000 2.238 5064 A HA 0.342 4.662 4.320 0.000 0.000 0.210 5064 A C 1.397 178.891 177.584 -0.150 0.000 1.179 5064 A CA 0.136 52.022 52.037 -0.253 0.000 0.827 5064 A CB -0.443 18.343 19.000 -0.358 0.000 0.856 5064 A HN 0.550 nan 8.150 nan 0.000 0.488 5065 F N -0.482 119.476 119.950 0.014 0.000 2.780 5065 F HA 0.148 4.675 4.527 0.000 0.000 0.299 5065 F C 1.412 177.284 175.800 0.120 0.000 1.146 5065 F CA 0.147 58.202 58.000 0.093 0.000 1.428 5065 F CB 0.028 39.098 39.000 0.116 0.000 1.115 5065 F HN 0.143 nan 8.300 nan 0.000 0.583 5066 I N -0.192 120.449 120.570 0.119 0.000 3.444 5066 I HA -0.166 4.005 4.170 0.000 0.000 0.287 5066 I C 2.164 178.280 176.117 -0.001 0.000 1.302 5066 I CA 0.595 61.894 61.300 -0.002 0.000 1.368 5066 I CB -0.362 37.479 38.000 -0.266 0.000 1.048 5066 I HN 0.191 nan 8.210 nan 0.000 0.487 5067 Q N 0.368 120.176 119.800 0.014 0.000 2.224 5067 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 5067 Q C -0.488 175.224 176.000 -0.480 0.000 0.970 5067 Q CA 1.229 56.894 55.803 -0.231 0.000 0.865 5067 Q CB 0.322 28.932 28.738 -0.214 0.000 0.922 5067 Q HN 0.441 nan 8.270 nan 0.000 0.445 5068 Y N -1.043 119.301 120.300 0.073 0.000 2.609 5068 Y HA 0.359 4.909 4.550 0.000 0.000 0.342 5068 Y C -0.659 175.303 175.900 0.103 0.000 1.058 5068 Y CA -1.504 56.644 58.100 0.080 0.000 1.055 5068 Y CB 0.917 39.448 38.460 0.119 0.000 1.292 5068 Y HN -0.121 nan 8.280 nan 0.000 0.476 5069 R N 0.076 120.727 120.500 0.251 0.000 2.457 5069 R HA 0.654 4.994 4.340 0.000 0.000 0.284 5069 R C 0.558 176.947 176.300 0.148 0.000 1.024 5069 R CA -0.123 56.078 56.100 0.169 0.000 1.025 5069 R CB 0.956 31.325 30.300 0.114 0.000 1.063 5069 R HN 1.050 nan 8.270 nan 0.000 0.493 5070 G N 1.430 110.302 108.800 0.120 0.000 2.157 5070 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 5070 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 5070 G C 0.120 175.064 174.900 0.074 0.000 0.979 5070 G CA 0.318 45.466 45.100 0.081 0.000 0.650 5070 G HN 0.498 nan 8.290 nan 0.000 0.529 5071 L N -1.590 119.704 121.223 0.118 0.000 2.547 5071 L HA 0.415 4.755 4.340 0.000 0.000 0.218 5071 L C 2.014 178.937 176.870 0.088 0.000 1.048 5071 L CA 0.545 55.427 54.840 0.070 0.000 0.859 5071 L CB -0.943 41.177 42.059 0.102 0.000 1.128 5071 L HN 0.206 nan 8.230 nan 0.000 0.483 5072 Y N 2.089 122.429 120.300 0.066 0.000 2.479 5072 Y HA -0.157 4.393 4.550 0.000 0.000 0.198 5072 Y C -0.561 175.369 175.900 0.051 0.000 0.904 5072 Y CA 0.629 58.781 58.100 0.086 0.000 0.895 5072 Y CB -1.703 36.817 38.460 0.101 0.000 0.980 5072 Y HN -0.057 nan 8.280 nan 0.000 0.554 5073 P HA -0.349 nan 4.420 nan 0.000 0.226 5073 P C 1.393 178.485 177.300 -0.346 0.000 0.981 5073 P CA 3.854 66.595 63.100 -0.598 0.000 1.055 5073 P CB -0.500 31.054 31.700 -0.243 0.000 0.721 5074 T N -4.385 110.056 114.554 -0.188 0.000 3.115 5074 T HA 0.118 4.468 4.350 0.000 0.000 0.235 5074 T C 1.844 176.480 174.700 -0.107 0.000 0.999 5074 T CA 0.292 62.320 62.100 -0.120 0.000 1.276 5074 T CB -1.235 67.588 68.868 -0.075 0.000 0.967 5074 T HN -0.046 nan 8.240 nan 0.000 0.420 5075 L N 1.818 122.978 121.223 -0.106 0.000 2.054 5075 L HA -0.235 4.105 4.340 0.000 0.000 0.220 5075 L C 3.255 180.004 176.870 -0.201 0.000 1.081 5075 L CA 1.781 56.541 54.840 -0.134 0.000 0.780 5075 L CB -0.895 41.081 42.059 -0.139 0.000 0.893 5075 L HN 0.512 nan 8.230 nan 0.000 0.438 5076 A N -0.031 122.649 122.820 -0.233 0.000 1.849 5076 A HA -0.322 3.998 4.320 0.000 0.000 0.217 5076 A C 2.351 179.912 177.584 -0.037 0.000 1.202 5076 A CA 2.279 54.194 52.037 -0.204 0.000 0.629 5076 A CB -0.716 18.379 19.000 0.158 0.000 0.834 5076 A HN 0.396 nan 8.150 nan 0.000 0.447 5077 K N -0.495 119.885 120.400 -0.033 0.000 2.189 5077 K HA -0.208 4.112 4.320 0.000 0.000 0.207 5077 K C 1.844 178.456 176.600 0.020 0.000 1.046 5077 K CA 1.884 58.171 56.287 0.000 0.000 0.928 5077 K CB -0.353 32.147 32.500 -0.001 0.000 0.720 5077 K HN 0.537 nan 8.250 nan 0.000 0.458 5078 L N 0.304 121.522 121.223 -0.007 0.000 2.068 5078 L HA -0.075 4.265 4.340 0.000 0.000 0.204 5078 L C 2.333 179.234 176.870 0.053 0.000 1.076 5078 L CA 0.674 55.525 54.840 0.018 0.000 0.753 5078 L CB -0.303 41.748 42.059 -0.014 0.000 0.910 5078 L HN 0.149 nan 8.230 nan 0.000 0.439 5079 I N -0.615 119.953 120.570 -0.003 0.000 2.399 5079 I HA -0.277 3.893 4.170 0.000 0.000 0.254 5079 I C 2.118 178.377 176.117 0.238 0.000 1.146 5079 I CA 1.054 62.397 61.300 0.071 0.000 1.412 5079 I CB -0.228 37.677 38.000 -0.159 0.000 1.076 5079 I HN 0.096 nan 8.210 nan 0.000 0.432 5080 V N -0.159 119.827 119.914 0.120 0.000 2.788 5080 V HA -0.063 4.058 4.120 0.000 0.000 0.241 5080 V C 2.144 178.271 176.094 0.055 0.000 1.083 5080 V CA 0.767 63.090 62.300 0.038 0.000 1.103 5080 V CB -0.151 31.570 31.823 -0.169 0.000 0.800 5080 V HN 0.198 nan 8.190 nan 0.000 0.476 5081 K N 1.268 121.726 120.400 0.097 0.000 2.520 5081 K HA -0.066 4.255 4.320 0.000 0.000 0.197 5081 K C 0.545 177.212 176.600 0.113 0.000 1.043 5081 K CA 0.640 57.019 56.287 0.153 0.000 0.944 5081 K CB -0.279 32.312 32.500 0.151 0.000 0.770 5081 K HN 0.408 nan 8.250 nan 0.000 0.480 5082 N N 0.555 119.327 118.700 0.120 0.000 2.430 5082 N HA 0.228 4.968 4.740 0.000 0.000 0.292 5082 N C -0.887 174.602 175.510 -0.034 0.000 1.051 5082 N CA 0.010 53.133 53.050 0.122 0.000 0.917 5082 N CB 1.649 40.313 38.487 0.295 0.000 1.164 5082 N HN 0.167 nan 8.380 nan 0.000 0.484 5083 A N 3.506 126.285 122.820 -0.069 0.000 2.577 5083 A HA 0.097 4.417 4.320 0.000 0.000 0.233 5083 A C -1.697 175.574 177.584 -0.521 0.000 1.076 5083 A CA -0.396 51.534 52.037 -0.178 0.000 0.767 5083 A CB -0.684 18.263 19.000 -0.089 0.000 1.017 5083 A HN 0.479 nan 8.150 nan 0.000 0.511 5084 P HA -0.022 nan 4.420 nan 0.000 0.271 5084 P C -1.071 175.788 177.300 -0.735 0.000 1.228 5084 P CA 0.804 63.545 63.100 -0.598 0.000 0.797 5084 P CB 0.080 31.636 31.700 -0.240 0.000 0.914 5085 Y N -1.293 119.032 120.300 0.042 0.000 2.338 5085 Y HA 0.224 4.774 4.550 0.000 0.000 0.328 5085 Y C 1.711 177.635 175.900 0.041 0.000 0.965 5085 Y CA -0.439 57.687 58.100 0.044 0.000 1.208 5085 Y CB 1.373 39.868 38.460 0.058 0.000 1.132 5085 Y HN 0.407 nan 8.280 nan 0.000 0.469 5086 E N 1.997 122.284 120.200 0.145 0.000 2.396 5086 E HA -0.115 4.235 4.350 0.000 0.000 0.200 5086 E C -0.350 176.308 176.600 0.098 0.000 1.023 5086 E CA 0.766 57.221 56.400 0.091 0.000 0.857 5086 E CB 0.274 30.014 29.700 0.066 0.000 0.775 5086 E HN 0.594 nan 8.360 nan 0.000 0.525 5087 S N -2.419 113.360 115.700 0.131 0.000 2.563 5087 S HA 0.135 4.605 4.470 0.000 0.000 0.279 5087 S C 0.667 175.339 174.600 0.120 0.000 1.155 5087 S CA -0.685 57.577 58.200 0.102 0.000 0.928 5087 S CB 1.517 64.757 63.200 0.066 0.000 1.107 5087 S HN -0.105 nan 8.310 nan 0.000 0.462 5088 V N 1.641 121.622 119.914 0.111 0.000 2.428 5088 V HA -0.256 3.864 4.120 0.000 0.000 0.255 5088 V C 2.428 178.550 176.094 0.045 0.000 1.080 5088 V CA 2.500 64.869 62.300 0.115 0.000 1.083 5088 V CB -1.350 30.536 31.823 0.105 0.000 0.665 5088 V HN 0.903 nan 8.190 nan 0.000 0.461 5089 E N 0.399 120.608 120.200 0.015 0.000 2.077 5089 E HA -0.194 4.156 4.350 0.000 0.000 0.193 5089 E C 1.814 178.382 176.600 -0.054 0.000 0.989 5089 E CA 1.323 57.707 56.400 -0.026 0.000 0.800 5089 E CB -0.616 29.074 29.700 -0.018 0.000 0.746 5089 E HN 0.656 nan 8.360 nan 0.000 0.452 5090 D N -0.430 119.954 120.400 -0.026 0.000 2.401 5090 D HA -0.154 4.486 4.640 0.000 0.000 0.217 5090 D C 1.348 177.503 176.300 -0.241 0.000 0.978 5090 D CA 0.591 54.563 54.000 -0.048 0.000 0.951 5090 D CB 0.066 40.927 40.800 0.102 0.000 0.879 5090 D HN 0.023 nan 8.370 nan 0.000 0.497 5091 V N -0.014 119.702 119.914 -0.331 0.000 2.214 5091 V HA -0.292 3.828 4.120 0.000 0.000 0.245 5091 V C 2.308 178.265 176.094 -0.229 0.000 1.047 5091 V CA 1.287 63.328 62.300 -0.431 0.000 0.998 5091 V CB -0.661 31.037 31.823 -0.208 0.000 0.633 5091 V HN 0.183 nan 8.190 nan 0.000 0.446 5092 L N 0.788 121.929 121.223 -0.137 0.000 2.171 5092 L HA -0.278 4.062 4.340 0.000 0.000 0.216 5092 L C 2.176 179.004 176.870 -0.071 0.000 1.084 5092 L CA 2.204 56.990 54.840 -0.090 0.000 0.771 5092 L CB -1.357 40.659 42.059 -0.073 0.000 0.890 5092 L HN 0.412 nan 8.230 nan 0.000 0.437 5093 N N -0.018 118.641 118.700 -0.070 0.000 2.080 5093 N HA -0.062 4.678 4.740 0.000 0.000 0.189 5093 N C 0.649 176.143 175.510 -0.025 0.000 1.036 5093 N CA 0.480 53.509 53.050 -0.035 0.000 0.846 5093 N CB -0.439 38.039 38.487 -0.014 0.000 1.015 5093 N HN 0.204 nan 8.380 nan 0.000 0.423 5094 I N 2.471 123.022 120.570 -0.032 0.000 2.894 5094 I HA -0.194 3.976 4.170 0.000 0.000 0.182 5094 I C -2.080 174.039 176.117 0.003 0.000 0.923 5094 I CA -0.456 60.843 61.300 -0.002 0.000 2.645 5094 I CB -0.643 37.341 38.000 -0.027 0.000 0.695 5094 I HN 0.007 nan 8.210 nan 0.000 0.358 5095 P HA -0.026 nan 4.420 nan 0.000 0.255 5095 P C 0.904 178.209 177.300 0.009 0.000 1.173 5095 P CA 1.180 64.288 63.100 0.013 0.000 0.780 5095 P CB 0.406 32.118 31.700 0.021 0.000 0.758 5096 G N 2.141 110.941 108.800 0.001 0.000 2.480 5096 G HA2 -0.165 3.795 3.960 0.000 0.000 0.193 5096 G HA3 -0.165 3.795 3.960 0.000 0.000 0.193 5096 G C -0.237 174.658 174.900 -0.008 0.000 1.004 5096 G CA -0.692 44.407 45.100 -0.002 0.000 0.696 5096 G HN 0.374 nan 8.290 nan 0.000 0.478 5097 L N 2.751 123.965 121.223 -0.014 0.000 2.514 5097 L HA 0.469 4.809 4.340 0.000 0.000 0.280 5097 L C 1.438 178.297 176.870 -0.018 0.000 1.223 5097 L CA 1.007 55.835 54.840 -0.020 0.000 0.864 5097 L CB 0.558 42.600 42.059 -0.029 0.000 1.118 5097 L HN 0.478 nan 8.230 nan 0.000 0.494 5098 T N -0.909 113.634 114.554 -0.018 0.000 2.837 5098 T HA 0.258 4.608 4.350 0.000 0.000 0.285 5098 T C 1.092 175.781 174.700 -0.019 0.000 0.984 5098 T CA -0.717 61.374 62.100 -0.016 0.000 1.049 5098 T CB 1.101 69.961 68.868 -0.013 0.000 0.947 5098 T HN 0.660 nan 8.240 nan 0.000 0.472 5099 E N 2.410 122.600 120.200 -0.017 0.000 2.279 5099 E HA -0.327 4.024 4.350 0.000 0.000 0.205 5099 E C 1.678 178.265 176.600 -0.021 0.000 1.028 5099 E CA 1.285 57.673 56.400 -0.020 0.000 0.830 5099 E CB -0.395 29.294 29.700 -0.017 0.000 0.736 5099 E HN 0.656 nan 8.360 nan 0.000 0.478 5100 R N 1.615 122.105 120.500 -0.017 0.000 2.055 5100 R HA -0.114 4.226 4.340 0.000 0.000 0.228 5100 R C 2.623 178.911 176.300 -0.020 0.000 1.143 5100 R CA 2.373 58.464 56.100 -0.016 0.000 0.945 5100 R CB -0.661 29.633 30.300 -0.011 0.000 0.841 5100 R HN 0.546 nan 8.270 nan 0.000 0.429 5101 Q N 0.214 120.002 119.800 -0.021 0.000 2.124 5101 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 5101 Q C 1.668 177.648 176.000 -0.033 0.000 0.977 5101 Q CA 1.333 57.121 55.803 -0.025 0.000 0.850 5101 Q CB -0.366 28.355 28.738 -0.028 0.000 0.901 5101 Q HN 0.224 nan 8.270 nan 0.000 0.429 5102 K N 0.516 120.895 120.400 -0.035 0.000 2.211 5102 K HA -0.226 4.094 4.320 0.000 0.000 0.204 5102 K C 2.106 178.677 176.600 -0.049 0.000 1.047 5102 K CA 1.685 57.947 56.287 -0.043 0.000 0.935 5102 K CB -0.011 32.466 32.500 -0.038 0.000 0.728 5102 K HN 0.252 nan 8.250 nan 0.000 0.452 5103 Q N 1.543 121.318 119.800 -0.041 0.000 1.941 5103 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 5103 Q C 1.927 177.894 176.000 -0.055 0.000 0.982 5103 Q CA 1.507 57.283 55.803 -0.044 0.000 0.839 5103 Q CB -0.319 28.401 28.738 -0.031 0.000 0.904 5103 Q HN 0.261 nan 8.270 nan 0.000 0.427 5104 I N 0.682 121.228 120.570 -0.040 0.000 2.143 5104 I HA -0.373 3.797 4.170 0.000 0.000 0.245 5104 I C 2.340 178.411 176.117 -0.078 0.000 1.068 5104 I CA 1.539 62.816 61.300 -0.038 0.000 1.326 5104 I CB -0.849 37.147 38.000 -0.007 0.000 1.028 5104 I HN 0.268 nan 8.210 nan 0.000 0.412 5105 L N 0.171 121.352 121.223 -0.069 0.000 2.081 5105 L HA -0.240 4.100 4.340 0.000 0.000 0.212 5105 L C 2.874 179.610 176.870 -0.223 0.000 1.080 5105 L CA 1.619 56.399 54.840 -0.101 0.000 0.754 5105 L CB -0.723 41.302 42.059 -0.057 0.000 0.893 5105 L HN 0.271 nan 8.230 nan 0.000 0.433 5106 R N 0.334 120.734 120.500 -0.165 0.000 2.062 5106 R HA -0.146 4.194 4.340 0.000 0.000 0.229 5106 R C 2.196 178.367 176.300 -0.215 0.000 1.128 5106 R CA 1.556 57.548 56.100 -0.179 0.000 0.960 5106 R CB -0.216 30.014 30.300 -0.117 0.000 0.855 5106 R HN 0.565 nan 8.270 nan 0.000 0.432 5107 E N -0.103 119.992 120.200 -0.174 0.000 2.418 5107 E HA -0.094 4.256 4.350 0.000 0.000 0.197 5107 E C 0.904 177.364 176.600 -0.233 0.000 1.026 5107 E CA 0.777 57.078 56.400 -0.165 0.000 0.862 5107 E CB 0.033 29.678 29.700 -0.091 0.000 0.799 5107 E HN 0.153 nan 8.360 nan 0.000 0.518 5108 N N 0.319 118.817 118.700 -0.336 0.000 2.205 5108 N HA 0.082 4.823 4.740 0.000 0.000 0.201 5108 N C 1.190 176.064 175.510 -1.060 0.000 1.128 5108 N CA -0.136 52.617 53.050 -0.495 0.000 0.867 5108 N CB 0.405 38.705 38.487 -0.312 0.000 0.996 5108 N HN 0.176 nan 8.380 nan 0.000 0.503 5109 L N 1.986 122.719 121.223 -0.816 0.000 2.042 5109 L HA -0.162 4.179 4.340 0.000 0.000 0.210 5109 L C 1.908 178.454 176.870 -0.540 0.000 1.076 5109 L CA 1.812 56.202 54.840 -0.750 0.000 0.749 5109 L CB -0.699 41.129 42.059 -0.385 0.000 0.893 5109 L HN 0.364 nan 8.230 nan 0.000 0.432 5110 E N -1.952 117.971 120.200 -0.461 0.000 2.393 5110 E HA -0.263 4.087 4.350 0.000 0.000 0.201 5110 E C 1.458 177.848 176.600 -0.350 0.000 1.025 5110 E CA 1.364 57.534 56.400 -0.383 0.000 0.856 5110 E CB -0.258 29.180 29.700 -0.436 0.000 0.771 5110 E HN 0.590 nan 8.360 nan 0.000 0.526 5111 H N -0.485 118.439 119.070 -0.243 0.000 2.639 5111 H HA 0.229 4.786 4.556 0.000 0.000 0.267 5111 H C 0.412 175.893 175.328 0.255 0.000 0.958 5111 H CA -0.033 55.985 56.048 -0.049 0.000 1.221 5111 H CB 0.110 29.716 29.762 -0.260 0.000 1.446 5111 H HN 0.137 nan 8.280 nan 0.000 0.512 5112 F N 1.247 121.240 119.950 0.072 0.000 2.380 5112 F HA 0.368 4.896 4.527 0.001 0.000 0.325 5112 F C 0.610 176.463 175.800 0.087 0.000 1.136 5112 F CA -0.224 57.836 58.000 0.100 0.000 1.171 5112 F CB 1.192 40.242 39.000 0.084 0.000 1.230 5112 F HN -0.160 nan 8.300 nan 0.000 0.554 5113 T N 0.437 115.177 114.554 0.310 0.000 2.739 5113 T HA 0.542 4.892 4.350 0.000 0.000 0.303 5113 T C -1.369 173.448 174.700 0.194 0.000 1.389 5113 T CA -0.666 61.558 62.100 0.205 0.000 1.001 5113 T CB 2.380 71.344 68.868 0.160 0.000 1.436 5113 T HN 0.318 nan 8.240 nan 0.000 0.500 5114 V N 1.669 121.676 119.914 0.155 0.000 2.891 5114 V HA 0.837 4.957 4.120 0.000 0.000 0.304 5114 V C -0.651 175.501 176.094 0.097 0.000 1.171 5114 V CA -0.781 61.602 62.300 0.137 0.000 0.943 5114 V CB 2.228 34.144 31.823 0.155 0.000 1.037 5114 V HN 1.248 nan 8.190 nan 0.000 0.427 5115 T N -0.405 114.194 114.554 0.074 0.000 2.843 5115 T HA 0.578 4.928 4.350 0.000 0.000 0.302 5115 T C -0.717 173.990 174.700 0.013 0.000 1.232 5115 T CA -0.886 61.240 62.100 0.045 0.000 1.009 5115 T CB 1.927 70.822 68.868 0.045 0.000 1.254 5115 T HN 0.554 nan 8.240 nan 0.000 0.504 5116 E N 1.184 121.383 120.200 -0.001 0.000 3.120 5116 E HA -0.019 4.331 4.350 0.000 0.000 0.292 5116 E C 0.823 177.397 176.600 -0.044 0.000 0.914 5116 E CA 0.482 56.869 56.400 -0.021 0.000 0.988 5116 E CB 0.061 29.746 29.700 -0.025 0.000 0.994 5116 E HN 0.749 nan 8.360 nan 0.000 0.493 5117 V N 0.333 120.219 119.914 -0.047 0.000 2.811 5117 V HA 0.179 4.299 4.120 0.000 0.000 0.302 5117 V C 0.517 176.567 176.094 -0.072 0.000 1.063 5117 V CA -0.144 62.119 62.300 -0.062 0.000 1.088 5117 V CB 1.241 33.031 31.823 -0.056 0.000 0.982 5117 V HN 0.470 nan 8.190 nan 0.000 0.485 5118 E N 2.685 122.828 120.200 -0.094 0.000 2.235 5118 E HA 0.258 4.608 4.350 0.000 0.000 0.252 5118 E C 1.127 177.679 176.600 -0.079 0.000 0.886 5118 E CA 0.343 56.684 56.400 -0.099 0.000 0.767 5118 E CB 1.838 31.446 29.700 -0.153 0.000 1.205 5118 E HN 1.062 nan 8.360 nan 0.000 0.421 5119 T N 0.792 115.312 114.554 -0.056 0.000 2.653 5119 T HA -0.290 4.060 4.350 0.000 0.000 0.267 5119 T C 1.628 176.303 174.700 -0.040 0.000 1.037 5119 T CA 1.650 63.726 62.100 -0.041 0.000 1.159 5119 T CB -0.079 68.770 68.868 -0.032 0.000 0.859 5119 T HN 0.334 nan 8.240 nan 0.000 0.449 5120 A N 0.368 123.159 122.820 -0.049 0.000 2.168 5120 A HA 0.412 4.733 4.320 0.000 0.000 0.215 5120 A C 2.259 179.811 177.584 -0.053 0.000 1.152 5120 A CA 0.515 52.525 52.037 -0.045 0.000 0.716 5120 A CB -0.583 18.390 19.000 -0.045 0.000 0.794 5120 A HN 0.575 nan 8.150 nan 0.000 0.465 5121 L N -0.657 120.521 121.223 -0.075 0.000 2.554 5121 L HA 0.063 4.403 4.340 0.000 0.000 0.225 5121 L C 1.096 177.936 176.870 -0.049 0.000 1.104 5121 L CA 0.781 55.567 54.840 -0.090 0.000 0.866 5121 L CB 0.785 42.733 42.059 -0.186 0.000 1.047 5121 L HN 0.391 nan 8.230 nan 0.000 0.468 5122 V N -6.701 113.195 119.914 -0.030 0.000 3.686 5122 V HA 0.169 4.289 4.120 0.000 0.000 0.299 5122 V C 1.301 177.408 176.094 0.021 0.000 1.607 5122 V CA -0.116 62.187 62.300 0.006 0.000 1.172 5122 V CB 0.492 32.318 31.823 0.004 0.000 0.972 5122 V HN 0.025 nan 8.190 nan 0.000 0.442 5123 E N 3.591 123.792 120.200 0.003 0.000 2.012 5123 E HA -0.013 4.337 4.350 0.000 0.000 0.197 5123 E C 1.877 178.483 176.600 0.010 0.000 1.007 5123 E CA 2.304 58.706 56.400 0.003 0.000 0.816 5123 E CB -0.831 28.865 29.700 -0.008 0.000 0.762 5123 E HN 0.655 nan 8.360 nan 0.000 0.451 5124 G N -1.172 107.632 108.800 0.008 0.000 3.375 5124 G HA2 0.274 4.234 3.960 0.000 0.000 0.247 5124 G HA3 0.274 4.234 3.960 0.000 0.000 0.247 5124 G C 0.758 175.669 174.900 0.018 0.000 1.343 5124 G CA 0.256 45.359 45.100 0.006 0.000 1.368 5124 G HN 0.610 nan 8.290 nan 0.000 0.549 5125 G N 0.321 109.143 108.800 0.036 0.000 2.225 5125 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 5125 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 5125 G C 0.730 175.705 174.900 0.125 0.000 1.024 5125 G CA 0.480 45.618 45.100 0.064 0.000 0.784 5125 G HN 0.448 nan 8.290 nan 0.000 0.507 5126 D N -0.759 119.697 120.400 0.093 0.000 2.317 5126 D HA 0.045 4.686 4.640 0.000 0.000 0.211 5126 D C 2.319 178.678 176.300 0.099 0.000 0.966 5126 D CA 0.399 54.442 54.000 0.072 0.000 0.876 5126 D CB -0.102 40.715 40.800 0.029 0.000 0.927 5126 D HN 0.537 nan 8.370 nan 0.000 0.519 5127 R N -0.562 120.027 120.500 0.149 0.000 2.073 5127 R HA -0.159 4.181 4.340 0.000 0.000 0.234 5127 R C 1.575 177.901 176.300 0.043 0.000 1.134 5127 R CA 1.262 57.410 56.100 0.081 0.000 0.952 5127 R CB -0.042 30.308 30.300 0.084 0.000 0.850 5127 R HN 0.240 nan 8.270 nan 0.000 0.433 5128 Y N -0.223 120.102 120.300 0.042 0.000 2.228 5128 Y HA -0.019 4.531 4.550 0.000 0.000 0.267 5128 Y C 1.369 177.307 175.900 0.064 0.000 1.072 5128 Y CA 0.567 58.706 58.100 0.066 0.000 1.068 5128 Y CB -0.519 37.980 38.460 0.065 0.000 1.015 5128 Y HN -0.036 nan 8.280 nan 0.000 0.474 5129 N N 2.128 120.985 118.700 0.260 0.000 2.767 5129 N HA -0.043 4.697 4.740 0.000 0.000 0.238 5129 N C -0.101 175.452 175.510 0.070 0.000 1.083 5129 N CA -0.061 53.083 53.050 0.157 0.000 0.964 5129 N CB -0.186 38.400 38.487 0.164 0.000 1.252 5129 N HN 0.501 nan 8.380 nan 0.000 0.512 5130 N N 2.512 121.232 118.700 0.032 0.000 2.678 5130 N HA -0.086 4.654 4.740 0.000 0.000 0.199 5130 N C 0.440 175.901 175.510 -0.082 0.000 1.353 5130 N CA 0.449 53.491 53.050 -0.013 0.000 0.916 5130 N CB -0.662 37.816 38.487 -0.016 0.000 1.057 5130 N HN 0.524 nan 8.380 nan 0.000 0.449 5131 G N 0.499 109.217 108.800 -0.136 0.000 2.296 5131 G HA2 -0.148 3.812 3.960 0.000 0.000 0.263 5131 G HA3 -0.148 3.812 3.960 0.000 0.000 0.263 5131 G C -0.475 174.234 174.900 -0.317 0.000 0.887 5131 G CA 0.686 45.642 45.100 -0.240 0.000 1.318 5131 G HN 0.972 nan 8.290 nan 0.000 0.403 5132 L N 0.269 121.146 121.223 -0.576 0.000 4.430 5132 L HA 0.550 4.890 4.340 0.000 0.000 0.247 5132 L C -1.158 175.429 176.870 -0.472 0.000 1.038 5132 L CA -1.256 53.325 54.840 -0.431 0.000 1.028 5132 L CB 0.305 42.251 42.059 -0.188 0.000 1.733 5132 L HN 0.277 nan 8.230 nan 0.000 0.444 5133 Y N 2.319 122.616 120.300 -0.005 0.000 3.300 5133 Y HA 0.642 5.192 4.550 -0.000 0.000 0.297 5133 Y C 0.271 176.161 175.900 -0.017 0.000 1.747 5133 Y CA -0.839 57.255 58.100 -0.009 0.000 0.937 5133 Y CB 0.298 38.757 38.460 -0.003 0.000 1.377 5133 Y HN 0.394 nan 8.280 nan 0.000 0.662 5134 K N 0.000 120.516 120.400 0.193 0.000 2.780 5134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 5134 K CA 0.000 56.336 56.287 0.081 0.000 0.838 5134 K CB 0.000 32.526 32.500 0.043 0.000 1.064 5134 K HN 0.000 nan 8.250 nan 0.000 0.543