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 2c5l_1_D DATA FIRST_RESID 2134 DATA SEQUENCE EESFFVQVHD VSPEQPRTVI KAPRVSTAQD VIQQTLCKAK YSLSILSNPN DATA SEQUENCE PSDYVLLEEV XXXXXXXXXX XXXXSQRVLL DQECVFXXXX XXXXXXKFIL DATA SEQUENCE KLKEQ 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 2134 E HA 0.000 nan 4.350 nan 0.000 0.291 2134 E C 0.000 176.558 176.600 -0.070 0.000 1.382 2134 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 2134 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 2135 E N 0.425 120.582 120.200 -0.070 0.000 2.479 2135 E HA 0.582 4.932 4.350 -0.000 0.000 0.193 2135 E C 0.849 177.390 176.600 -0.098 0.000 1.049 2135 E CA 0.760 57.117 56.400 -0.072 0.000 0.870 2135 E CB 0.339 30.010 29.700 -0.049 0.000 0.944 2135 E HN 0.455 nan 8.360 nan 0.000 0.492 2136 S N -1.170 114.449 115.700 -0.134 0.000 2.634 2136 S HA 0.879 5.349 4.470 -0.000 0.000 0.296 2136 S C -0.650 173.842 174.600 -0.180 0.000 1.104 2136 S CA -0.579 57.524 58.200 -0.162 0.000 0.920 2136 S CB 1.224 64.279 63.200 -0.241 0.000 1.111 2136 S HN 0.661 nan 8.310 nan 0.000 0.493 2137 F N -0.753 118.893 119.950 -0.506 0.000 2.685 2137 F HA 0.802 5.329 4.527 -0.000 0.000 0.315 2137 F C -2.115 173.378 175.800 -0.513 0.000 1.126 2137 F CA -1.538 56.154 58.000 -0.514 0.000 0.950 2137 F CB 0.848 39.529 39.000 -0.532 0.000 1.360 2137 F HN 0.440 nan 8.300 nan 0.000 0.469 2138 F N 2.099 121.871 119.950 -0.297 0.000 2.427 2138 F HA 0.661 5.188 4.527 -0.000 0.000 0.346 2138 F C -0.494 175.086 175.800 -0.367 0.000 1.120 2138 F CA -1.089 56.712 58.000 -0.332 0.000 1.033 2138 F CB 2.069 41.001 39.000 -0.113 0.000 1.126 2138 F HN 0.329 nan 8.300 nan 0.000 0.462 2139 V N 3.024 122.812 119.914 -0.210 0.000 2.540 2139 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 2139 V C -0.518 175.594 176.094 0.029 0.000 1.035 2139 V CA -1.050 61.195 62.300 -0.092 0.000 0.873 2139 V CB 1.561 33.235 31.823 -0.248 0.000 0.992 2139 V HN 0.657 nan 8.190 nan 0.000 0.428 2140 Q N 2.623 122.505 119.800 0.137 0.000 2.278 2140 Q HA 0.587 4.927 4.340 -0.000 0.000 0.257 2140 Q C -1.057 175.036 176.000 0.155 0.000 0.928 2140 Q CA -0.486 55.363 55.803 0.077 0.000 0.932 2140 Q CB 2.341 31.120 28.738 0.069 0.000 1.221 2140 Q HN 0.632 nan 8.270 nan 0.000 0.434 2141 V N 3.270 123.203 119.914 0.032 0.000 2.398 2141 V HA 0.276 4.396 4.120 -0.000 0.000 0.286 2141 V C -0.618 175.477 176.094 0.001 0.000 1.026 2141 V CA -0.798 61.568 62.300 0.111 0.000 0.868 2141 V CB 1.122 32.973 31.823 0.046 0.000 0.982 2141 V HN 0.722 nan 8.190 nan 0.000 0.443 2142 H N 2.428 121.553 119.070 0.092 0.000 2.525 2142 H HA 0.472 5.028 4.556 -0.000 0.000 0.340 2142 H C 0.029 175.394 175.328 0.062 0.000 1.168 2142 H CA -0.394 55.694 56.048 0.067 0.000 1.247 2142 H CB 0.788 30.589 29.762 0.064 0.000 1.568 2142 H HN 0.739 nan 8.280 nan 0.000 0.536 2143 D N 0.575 121.073 120.400 0.164 0.000 2.723 2143 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 2143 D C 0.984 177.338 176.300 0.090 0.000 1.138 2143 D CA 0.483 54.551 54.000 0.114 0.000 0.676 2143 D CB -1.524 39.347 40.800 0.118 0.000 1.069 2143 D HN 0.260 nan 8.370 nan 0.000 0.430 2144 V N -0.742 119.208 119.914 0.060 0.000 2.343 2144 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 2144 V C 1.448 177.569 176.094 0.045 0.000 1.051 2144 V CA 2.176 64.497 62.300 0.036 0.000 1.036 2144 V CB -0.172 31.649 31.823 -0.003 0.000 0.654 2144 V HN 0.640 nan 8.190 nan 0.000 0.451 2145 S N -3.190 112.536 115.700 0.044 0.000 2.636 2145 S HA 0.422 4.892 4.470 -0.000 0.000 0.268 2145 S C -2.665 171.961 174.600 0.044 0.000 1.159 2145 S CA -0.737 57.493 58.200 0.049 0.000 0.815 2145 S CB 1.281 64.506 63.200 0.042 0.000 1.130 2145 S HN -0.035 nan 8.310 nan 0.000 0.471 2146 P HA 0.094 nan 4.420 nan 0.000 0.219 2146 P C 0.704 178.022 177.300 0.030 0.000 1.150 2146 P CA 1.111 64.233 63.100 0.036 0.000 0.814 2146 P CB -0.001 31.719 31.700 0.033 0.000 0.787 2147 E N -0.889 119.329 120.200 0.030 0.000 2.285 2147 E HA -0.076 4.273 4.350 -0.000 0.000 0.194 2147 E C 1.097 177.711 176.600 0.022 0.000 0.997 2147 E CA 0.632 57.047 56.400 0.026 0.000 0.845 2147 E CB -0.214 29.504 29.700 0.030 0.000 0.782 2147 E HN 0.290 nan 8.360 nan 0.000 0.491 2148 Q N 0.367 120.181 119.800 0.023 0.000 2.932 2148 Q HA 0.167 4.507 4.340 -0.000 0.000 0.248 2148 Q C -2.178 173.828 176.000 0.010 0.000 0.982 2148 Q CA -1.770 54.041 55.803 0.014 0.000 0.730 2148 Q CB 0.990 29.736 28.738 0.013 0.000 1.249 2148 Q HN -0.100 nan 8.270 nan 0.000 0.476 2149 P HA -0.076 nan 4.420 nan 0.000 0.225 2149 P C -0.488 176.800 177.300 -0.019 0.000 1.148 2149 P CA 0.774 63.885 63.100 0.019 0.000 0.779 2149 P CB 0.328 32.047 31.700 0.031 0.000 0.780 2150 R N -2.456 118.006 120.500 -0.064 0.000 2.668 2150 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 2150 R C -0.919 175.315 176.300 -0.109 0.000 1.019 2150 R CA -0.455 55.552 56.100 -0.154 0.000 0.894 2150 R CB 2.027 32.183 30.300 -0.240 0.000 1.228 2150 R HN -0.253 nan 8.270 nan 0.000 0.460 2151 T N 0.697 115.179 114.554 -0.120 0.000 2.916 2151 T HA 0.526 4.875 4.350 -0.000 0.000 0.305 2151 T C -1.501 173.152 174.700 -0.078 0.000 1.119 2151 T CA -0.514 61.538 62.100 -0.081 0.000 1.008 2151 T CB 1.537 70.371 68.868 -0.057 0.000 1.129 2151 T HN 0.170 nan 8.240 nan 0.000 0.480 2152 V N 5.210 125.090 119.914 -0.057 0.000 2.417 2152 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 2152 V C -0.302 175.791 176.094 -0.002 0.000 1.024 2152 V CA -0.643 61.638 62.300 -0.033 0.000 0.861 2152 V CB 1.322 33.112 31.823 -0.055 0.000 0.985 2152 V HN 0.780 nan 8.190 nan 0.000 0.436 2153 I N 4.300 124.872 120.570 0.003 0.000 2.509 2153 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 2153 I C -0.006 176.088 176.117 -0.038 0.000 1.020 2153 I CA -0.509 60.771 61.300 -0.034 0.000 1.088 2153 I CB 1.926 39.864 38.000 -0.103 0.000 1.267 2153 I HN 0.461 nan 8.210 nan 0.000 0.430 2154 K N 5.894 126.256 120.400 -0.064 0.000 2.264 2154 K HA 0.721 5.040 4.320 -0.000 0.000 0.277 2154 K C -1.105 175.316 176.600 -0.298 0.000 1.067 2154 K CA -0.292 55.823 56.287 -0.287 0.000 0.900 2154 K CB 0.946 33.327 32.500 -0.199 0.000 1.124 2154 K HN 0.722 nan 8.250 nan 0.000 0.469 2155 A N 5.766 128.334 122.820 -0.420 0.000 2.350 2155 A HA 0.579 4.899 4.320 -0.000 0.000 0.324 2155 A C -2.615 174.919 177.584 -0.084 0.000 1.118 2155 A CA -1.866 50.024 52.037 -0.246 0.000 0.783 2155 A CB 1.021 19.856 19.000 -0.274 0.000 1.236 2155 A HN 0.534 nan 8.150 nan 0.000 0.457 2156 P HA 0.120 nan 4.420 nan 0.000 0.271 2156 P C 0.402 177.771 177.300 0.116 0.000 1.216 2156 P CA -0.124 62.986 63.100 0.016 0.000 0.771 2156 P CB 0.633 32.327 31.700 -0.011 0.000 0.864 2157 R N 2.069 122.590 120.500 0.036 0.000 2.170 2157 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 2157 R C 1.597 177.900 176.300 0.005 0.000 1.145 2157 R CA 1.699 57.719 56.100 -0.133 0.000 0.984 2157 R CB -1.042 29.062 30.300 -0.327 0.000 0.869 2157 R HN 0.465 nan 8.270 nan 0.000 0.455 2158 V N -1.720 118.213 119.914 0.032 0.000 3.573 2158 V HA 0.074 4.194 4.120 -0.000 0.000 0.270 2158 V C 0.566 176.688 176.094 0.048 0.000 1.221 2158 V CA 0.080 62.402 62.300 0.037 0.000 1.163 2158 V CB 0.038 31.873 31.823 0.019 0.000 0.847 2158 V HN -0.037 nan 8.190 nan 0.000 0.468 2159 S N 1.268 117.017 115.700 0.082 0.000 2.560 2159 S HA 0.236 4.706 4.470 -0.000 0.000 0.284 2159 S C 0.453 175.087 174.600 0.058 0.000 1.327 2159 S CA 0.420 58.663 58.200 0.072 0.000 1.055 2159 S CB 0.911 64.168 63.200 0.095 0.000 0.868 2159 S HN 0.735 nan 8.310 nan 0.000 0.506 2160 T N 1.624 116.195 114.554 0.028 0.000 2.816 2160 T HA 0.441 4.790 4.350 -0.000 0.000 0.282 2160 T C 1.420 176.123 174.700 0.004 0.000 0.993 2160 T CA -0.101 62.010 62.100 0.017 0.000 0.994 2160 T CB 0.598 69.473 68.868 0.011 0.000 1.025 2160 T HN 0.643 nan 8.240 nan 0.000 0.529 2161 A N 1.668 124.487 122.820 -0.002 0.000 1.902 2161 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 2161 A C 2.248 179.824 177.584 -0.013 0.000 1.181 2161 A CA 1.237 53.263 52.037 -0.019 0.000 0.623 2161 A CB -0.606 18.393 19.000 -0.001 0.000 0.818 2161 A HN 0.814 nan 8.150 nan 0.000 0.443 2162 Q N -0.145 119.657 119.800 0.002 0.000 2.226 2162 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 2162 Q C 1.235 177.226 176.000 -0.015 0.000 0.975 2162 Q CA 1.527 57.332 55.803 0.003 0.000 0.866 2162 Q CB -0.325 28.421 28.738 0.013 0.000 0.915 2162 Q HN 0.636 nan 8.270 nan 0.000 0.440 2163 D N -0.307 120.083 120.400 -0.016 0.000 2.123 2163 D HA -0.086 4.553 4.640 -0.000 0.000 0.200 2163 D C 2.080 178.353 176.300 -0.045 0.000 0.976 2163 D CA 0.645 54.631 54.000 -0.024 0.000 0.831 2163 D CB -0.036 40.757 40.800 -0.011 0.000 0.974 2163 D HN 0.011 nan 8.370 nan 0.000 0.469 2164 V N 1.214 121.096 119.914 -0.052 0.000 2.295 2164 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 2164 V C 2.515 178.555 176.094 -0.090 0.000 1.049 2164 V CA 1.130 63.379 62.300 -0.085 0.000 1.024 2164 V CB -0.386 31.368 31.823 -0.115 0.000 0.648 2164 V HN 0.173 nan 8.190 nan 0.000 0.447 2165 I N -0.024 120.499 120.570 -0.077 0.000 2.264 2165 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 2165 I C 2.649 178.690 176.117 -0.127 0.000 1.111 2165 I CA 1.742 62.983 61.300 -0.099 0.000 1.382 2165 I CB -0.333 37.633 38.000 -0.057 0.000 1.060 2165 I HN 0.367 nan 8.210 nan 0.000 0.418 2166 Q N 1.095 120.842 119.800 -0.089 0.000 2.050 2166 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 2166 Q C 2.120 178.063 176.000 -0.094 0.000 0.980 2166 Q CA 1.805 57.557 55.803 -0.086 0.000 0.840 2166 Q CB -0.248 28.456 28.738 -0.055 0.000 0.898 2166 Q HN 0.468 nan 8.270 nan 0.000 0.424 2167 Q N -0.779 118.969 119.800 -0.087 0.000 2.061 2167 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 2167 Q C 2.085 178.026 176.000 -0.098 0.000 0.984 2167 Q CA 2.034 57.784 55.803 -0.087 0.000 0.846 2167 Q CB -0.178 28.508 28.738 -0.087 0.000 0.902 2167 Q HN 0.472 nan 8.270 nan 0.000 0.421 2168 T N 1.574 116.062 114.554 -0.110 0.000 2.684 2168 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 2168 T C 1.870 176.484 174.700 -0.143 0.000 1.036 2168 T CA 1.031 63.061 62.100 -0.117 0.000 1.148 2168 T CB -0.245 68.551 68.868 -0.119 0.000 0.863 2168 T HN 0.188 nan 8.240 nan 0.000 0.436 2169 L N 0.308 121.420 121.223 -0.184 0.000 2.201 2169 L HA -0.074 4.265 4.340 -0.000 0.000 0.212 2169 L C 2.814 179.590 176.870 -0.156 0.000 1.105 2169 L CA 0.604 55.321 54.840 -0.205 0.000 0.775 2169 L CB -0.675 41.233 42.059 -0.251 0.000 0.913 2169 L HN 0.388 nan 8.230 nan 0.000 0.440 2170 C N -0.229 118.992 119.300 -0.132 0.000 2.446 2170 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 2170 C C 2.834 177.745 174.990 -0.131 0.000 1.275 2170 C CA 0.408 59.350 59.018 -0.126 0.000 1.727 2170 C CB -0.536 27.145 27.740 -0.098 0.000 2.010 2170 C HN 0.417 nan 8.230 nan 0.000 0.486 2171 K N 1.544 121.881 120.400 -0.103 0.000 2.002 2171 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 2171 K C 1.794 178.347 176.600 -0.079 0.000 1.048 2171 K CA 1.741 57.982 56.287 -0.076 0.000 0.930 2171 K CB -0.794 31.671 32.500 -0.059 0.000 0.714 2171 K HN 0.456 nan 8.250 nan 0.000 0.438 2172 A N 2.693 125.459 122.820 -0.090 0.000 2.359 2172 A HA -0.017 4.302 4.320 -0.000 0.000 0.240 2172 A C 1.730 179.250 177.584 -0.106 0.000 1.306 2172 A CA 0.072 52.069 52.037 -0.067 0.000 0.898 2172 A CB -0.474 18.492 19.000 -0.056 0.000 0.956 2172 A HN 0.351 nan 8.150 nan 0.000 0.497 2173 K N -0.490 119.780 120.400 -0.216 0.000 2.228 2173 K HA -0.229 4.090 4.320 -0.000 0.000 0.205 2173 K C 0.792 177.201 176.600 -0.319 0.000 1.045 2173 K CA 1.981 58.070 56.287 -0.331 0.000 0.931 2173 K CB -0.507 31.685 32.500 -0.512 0.000 0.727 2173 K HN 0.631 nan 8.250 nan 0.000 0.458 2174 Y N 1.550 121.843 120.300 -0.012 0.000 2.500 2174 Y HA 0.158 4.708 4.550 -0.000 0.000 0.270 2174 Y C 0.793 176.692 175.900 -0.001 0.000 1.134 2174 Y CA -0.572 57.525 58.100 -0.006 0.000 1.293 2174 Y CB 0.647 39.102 38.460 -0.007 0.000 1.063 2174 Y HN -0.081 nan 8.280 nan 0.000 0.534 2175 S N 2.145 117.910 115.700 0.109 0.000 2.516 2175 S HA -0.029 4.441 4.470 -0.000 0.000 0.282 2175 S C 1.216 175.853 174.600 0.061 0.000 1.286 2175 S CA -0.325 57.919 58.200 0.073 0.000 1.066 2175 S CB 0.846 64.073 63.200 0.046 0.000 0.884 2175 S HN 0.290 nan 8.310 nan 0.000 0.491 2176 L N 4.094 125.354 121.223 0.061 0.000 2.079 2176 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 2176 L C 2.497 179.398 176.870 0.050 0.000 1.081 2176 L CA 2.299 57.170 54.840 0.053 0.000 0.752 2176 L CB -1.564 40.522 42.059 0.045 0.000 0.896 2176 L HN 0.847 nan 8.230 nan 0.000 0.433 2177 S N -0.782 114.950 115.700 0.054 0.000 2.368 2177 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 2177 S C 2.032 176.685 174.600 0.088 0.000 1.029 2177 S CA 1.053 59.292 58.200 0.065 0.000 0.988 2177 S CB -0.550 62.691 63.200 0.068 0.000 0.838 2177 S HN 0.446 nan 8.310 nan 0.000 0.462 2178 I N 1.083 121.699 120.570 0.078 0.000 2.406 2178 I HA -0.018 4.151 4.170 -0.000 0.000 0.249 2178 I C 2.521 178.666 176.117 0.047 0.000 1.122 2178 I CA 0.710 62.054 61.300 0.073 0.000 1.431 2178 I CB -0.353 37.647 38.000 -0.000 0.000 1.087 2178 I HN 0.289 nan 8.210 nan 0.000 0.424 2179 L N 0.130 121.371 121.223 0.031 0.000 2.081 2179 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 2179 L C 2.675 179.566 176.870 0.035 0.000 1.080 2179 L CA 1.564 56.417 54.840 0.022 0.000 0.754 2179 L CB -0.189 41.892 42.059 0.036 0.000 0.893 2179 L HN 0.156 nan 8.230 nan 0.000 0.433 2180 S N -0.449 115.280 115.700 0.048 0.000 2.383 2180 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 2180 S C 0.909 175.543 174.600 0.057 0.000 1.026 2180 S CA 0.867 59.095 58.200 0.046 0.000 0.981 2180 S CB -0.185 63.041 63.200 0.044 0.000 0.818 2180 S HN 0.547 nan 8.310 nan 0.000 0.472 2181 N N 1.521 120.278 118.700 0.095 0.000 2.976 2181 N HA 0.220 4.960 4.740 -0.000 0.000 0.255 2181 N C -2.541 173.075 175.510 0.176 0.000 1.312 2181 N CA -1.046 52.085 53.050 0.135 0.000 0.897 2181 N CB 1.593 40.174 38.487 0.157 0.000 1.184 2181 N HN 0.371 nan 8.380 nan 0.000 0.497 2182 P HA -0.065 nan 4.420 nan 0.000 0.242 2182 P C -0.134 177.202 177.300 0.060 0.000 1.197 2182 P CA 0.541 63.669 63.100 0.047 0.000 0.765 2182 P CB 0.255 31.964 31.700 0.014 0.000 0.936 2183 N N 1.407 120.185 118.700 0.130 0.000 2.426 2183 N HA 0.114 4.854 4.740 -0.000 0.000 0.257 2183 N C -1.508 174.119 175.510 0.196 0.000 1.002 2183 N CA -1.972 51.148 53.050 0.117 0.000 0.942 2183 N CB 1.763 40.301 38.487 0.086 0.000 1.112 2183 N HN -0.099 nan 8.380 nan 0.000 0.499 2184 P HA -0.094 nan 4.420 nan 0.000 0.219 2184 P C 0.865 178.270 177.300 0.175 0.000 1.146 2184 P CA 1.088 64.252 63.100 0.107 0.000 0.808 2184 P CB 0.285 31.996 31.700 0.019 0.000 0.779 2185 S N 0.014 115.787 115.700 0.121 0.000 2.447 2185 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 2185 S C 1.434 176.083 174.600 0.082 0.000 1.006 2185 S CA 1.011 59.262 58.200 0.085 0.000 0.957 2185 S CB -0.787 62.442 63.200 0.048 0.000 0.773 2185 S HN 0.253 nan 8.310 nan 0.000 0.507 2186 D N 0.094 120.555 120.400 0.102 0.000 2.371 2186 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 2186 D C -0.302 175.881 176.300 -0.196 0.000 0.986 2186 D CA 0.697 54.657 54.000 -0.067 0.000 0.899 2186 D CB 0.144 40.845 40.800 -0.164 0.000 0.902 2186 D HN 0.437 nan 8.370 nan 0.000 0.530 2187 Y N -0.468 119.837 120.300 0.008 0.000 2.549 2187 Y HA 0.373 4.923 4.550 -0.000 0.000 0.339 2187 Y C 0.371 176.281 175.900 0.017 0.000 1.053 2187 Y CA -1.195 56.913 58.100 0.013 0.000 1.105 2187 Y CB 1.907 40.374 38.460 0.011 0.000 1.258 2187 Y HN -0.329 nan 8.280 nan 0.000 0.478 2188 V N -0.128 119.897 119.914 0.185 0.000 3.040 2188 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 2188 V C -1.130 175.048 176.094 0.141 0.000 1.115 2188 V CA -1.348 61.030 62.300 0.129 0.000 0.998 2188 V CB 2.031 33.905 31.823 0.086 0.000 1.042 2188 V HN 0.638 nan 8.190 nan 0.000 0.433 2189 L N 2.956 124.251 121.223 0.120 0.000 2.257 2189 L HA 0.505 4.845 4.340 -0.000 0.000 0.290 2189 L C -0.427 176.560 176.870 0.194 0.000 1.044 2189 L CA -0.349 54.583 54.840 0.154 0.000 0.810 2189 L CB 1.365 43.486 42.059 0.103 0.000 1.193 2189 L HN 0.533 nan 8.230 nan 0.000 0.425 2190 L N 3.830 125.170 121.223 0.193 0.000 2.305 2190 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 2190 L C 0.454 177.435 176.870 0.185 0.000 1.085 2190 L CA -0.039 54.895 54.840 0.156 0.000 0.813 2190 L CB 1.339 43.457 42.059 0.098 0.000 1.157 2190 L HN 0.608 nan 8.230 nan 0.000 0.436 2191 E N 3.599 123.875 120.200 0.126 0.000 2.301 2191 E HA 0.188 4.537 4.350 -0.000 0.000 0.275 2191 E C -0.783 175.770 176.600 -0.079 0.000 1.030 2191 E CA -0.329 56.052 56.400 -0.031 0.000 0.852 2191 E CB 1.019 30.719 29.700 0.000 0.000 1.060 2191 E HN 0.460 nan 8.360 nan 0.000 0.401 2192 E N 3.782 123.882 120.200 -0.167 0.000 2.528 2192 E HA 0.257 4.607 4.350 -0.000 0.000 0.277 2192 E C -1.515 175.001 176.600 -0.139 0.000 0.980 2192 E CA -0.362 55.964 56.400 -0.123 0.000 0.796 2192 E CB 1.226 30.863 29.700 -0.105 0.000 1.427 2192 E HN 0.272 nan 8.360 nan 0.000 0.394 2209 Q N 0.601 120.390 119.800 -0.017 0.000 3.080 2209 Q HA 0.611 4.951 4.340 -0.000 0.000 0.380 2209 Q C -1.256 174.745 176.000 0.001 0.000 0.757 2209 Q CA -0.717 55.081 55.803 -0.009 0.000 0.878 2209 Q CB 1.112 29.850 28.738 -0.000 0.000 1.438 2209 Q HN 0.701 nan 8.270 nan 0.000 0.419 2210 R N 0.415 120.925 120.500 0.017 0.000 5.052 2210 R HA -0.020 4.320 4.340 -0.000 0.000 0.374 2210 R C -1.759 174.572 176.300 0.052 0.000 0.885 2210 R CA -0.130 55.987 56.100 0.029 0.000 1.292 2210 R CB -1.054 29.260 30.300 0.024 0.000 1.929 2210 R HN 0.360 nan 8.270 nan 0.000 0.717 2211 V N 5.814 125.759 119.914 0.051 0.000 2.655 2211 V HA 0.096 4.216 4.120 -0.000 0.000 0.300 2211 V C 1.094 177.232 176.094 0.073 0.000 1.044 2211 V CA 0.039 62.378 62.300 0.065 0.000 1.095 2211 V CB 0.822 32.675 31.823 0.049 0.000 0.952 2211 V HN 0.434 nan 8.190 nan 0.000 0.485 2212 L N 5.119 126.399 121.223 0.095 0.000 2.439 2212 L HA 0.365 4.704 4.340 -0.000 0.000 0.261 2212 L C 0.081 176.988 176.870 0.062 0.000 1.153 2212 L CA 0.294 55.189 54.840 0.091 0.000 0.808 2212 L CB 0.740 42.869 42.059 0.117 0.000 1.126 2212 L HN 0.432 nan 8.230 nan 0.000 0.460 2213 L N 2.013 123.265 121.223 0.050 0.000 2.331 2213 L HA 0.157 4.497 4.340 -0.000 0.000 0.278 2213 L C 1.003 177.892 176.870 0.033 0.000 1.106 2213 L CA -0.488 54.374 54.840 0.036 0.000 0.824 2213 L CB 0.361 42.437 42.059 0.028 0.000 1.142 2213 L HN 0.596 nan 8.230 nan 0.000 0.443 2214 D N 1.128 121.547 120.400 0.031 0.000 2.200 2214 D HA -0.240 4.399 4.640 -0.000 0.000 0.192 2214 D C 1.640 177.954 176.300 0.022 0.000 1.008 2214 D CA 1.776 55.793 54.000 0.029 0.000 0.872 2214 D CB 0.135 40.951 40.800 0.027 0.000 0.923 2214 D HN 0.503 nan 8.370 nan 0.000 0.447 2215 Q N -0.268 119.544 119.800 0.019 0.000 2.282 2215 Q HA 0.176 4.516 4.340 -0.000 0.000 0.206 2215 Q C -0.240 175.770 176.000 0.015 0.000 0.878 2215 Q CA -0.047 55.765 55.803 0.015 0.000 0.944 2215 Q CB 0.420 29.165 28.738 0.013 0.000 1.100 2215 Q HN 0.337 nan 8.270 nan 0.000 0.509 2216 E N -0.438 119.774 120.200 0.019 0.000 2.413 2216 E HA -0.007 4.343 4.350 -0.000 0.000 0.263 2216 E C -0.849 175.763 176.600 0.020 0.000 1.015 2216 E CA -0.204 56.209 56.400 0.021 0.000 0.916 2216 E CB 0.677 30.396 29.700 0.032 0.000 0.947 2216 E HN 0.238 nan 8.360 nan 0.000 0.440 2217 C N 5.830 125.140 119.300 0.016 0.000 2.442 2217 C HA 0.161 4.621 4.460 -0.000 0.000 0.362 2217 C C 1.722 176.728 174.990 0.026 0.000 1.242 2217 C CA -0.667 58.363 59.018 0.020 0.000 1.741 2217 C CB -0.990 26.754 27.740 0.007 0.000 2.378 2217 C HN 0.742 nan 8.230 nan 0.000 0.549 2218 V N 6.133 126.073 119.914 0.044 0.000 2.287 2218 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 2218 V C 1.312 177.479 176.094 0.122 0.000 1.053 2218 V CA 1.638 63.964 62.300 0.044 0.000 1.027 2218 V CB -0.957 30.857 31.823 -0.016 0.000 0.646 2218 V HN 0.869 nan 8.190 nan 0.000 0.447 2231 F N 4.919 124.916 119.950 0.078 0.000 2.410 2231 F HA 0.463 4.990 4.527 -0.000 0.000 0.348 2231 F C 0.491 176.379 175.800 0.148 0.000 1.106 2231 F CA -0.460 57.608 58.000 0.113 0.000 1.163 2231 F CB 0.893 39.977 39.000 0.140 0.000 1.129 2231 F HN 0.227 nan 8.300 nan 0.000 0.516 2232 I N 4.455 125.198 120.570 0.288 0.000 2.465 2232 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 2232 I C -0.973 175.259 176.117 0.191 0.000 1.014 2232 I CA -0.960 60.465 61.300 0.210 0.000 1.093 2232 I CB 1.993 40.064 38.000 0.119 0.000 1.267 2232 I HN 0.379 nan 8.210 nan 0.000 0.431 2233 L N 7.985 129.310 121.223 0.170 0.000 2.305 2233 L HA 0.477 4.816 4.340 -0.000 0.000 0.281 2233 L C -0.438 176.540 176.870 0.180 0.000 1.085 2233 L CA 0.380 55.318 54.840 0.162 0.000 0.813 2233 L CB 0.284 42.411 42.059 0.113 0.000 1.157 2233 L HN 0.682 nan 8.230 nan 0.000 0.436 2234 K N 3.981 124.503 120.400 0.204 0.000 2.532 2234 K HA 0.545 4.864 4.320 -0.000 0.000 0.265 2234 K C -1.403 175.261 176.600 0.107 0.000 0.948 2234 K CA -0.901 55.480 56.287 0.157 0.000 0.842 2234 K CB 1.081 33.633 32.500 0.087 0.000 1.392 2234 K HN 0.462 nan 8.250 nan 0.000 0.436 2235 L N 2.744 123.925 121.223 -0.070 0.000 2.483 2235 L HA 0.097 4.437 4.340 -0.000 0.000 0.276 2235 L C 1.447 178.227 176.870 -0.149 0.000 1.213 2235 L CA -0.044 54.603 54.840 -0.321 0.000 0.843 2235 L CB 0.375 42.232 42.059 -0.337 0.000 1.107 2235 L HN 0.782 nan 8.230 nan 0.000 0.487 2236 K N 1.732 122.038 120.400 -0.157 0.000 2.057 2236 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 2236 K C 2.227 178.790 176.600 -0.062 0.000 1.049 2236 K CA 1.703 57.947 56.287 -0.072 0.000 0.931 2236 K CB -0.096 32.370 32.500 -0.057 0.000 0.714 2236 K HN 0.790 nan 8.250 nan 0.000 0.440 2237 E N 0.822 120.970 120.200 -0.085 0.000 2.130 2237 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 2237 E C 1.395 177.968 176.600 -0.045 0.000 0.998 2237 E CA 1.947 58.310 56.400 -0.062 0.000 0.806 2237 E CB -0.874 28.784 29.700 -0.071 0.000 0.738 2237 E HN 0.534 nan 8.360 nan 0.000 0.459 2238 Q N 0.000 119.769 119.800 -0.051 0.000 2.315 2238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 2238 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 2238 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2238 Q HN 0.000 nan 8.270 nan 0.000 0.481