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 2ntc_1_A DATA FIRST_RESID 132 DATA SEQUENCE VEDPKDFPSE LLSFLSHAVF SNRTLACFAI YTTKEKAALL YKKIMEKYSV DATA SEQUENCE TFISRHNSYN HNILFFLTPH RHRVSAINNY AQKLCTFSFL ICKGVNKEYL DATA SEQUENCE MYSALTRDPF SVIEESLPGG LKEHDFN 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 132 V HA 0.000 nan 4.120 nan 0.000 0.244 132 V C 0.000 176.052 176.094 -0.070 0.000 1.182 132 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 132 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 133 E N 1.038 121.201 120.200 -0.062 0.000 2.333 133 E HA -0.112 4.160 4.350 -0.131 0.000 0.198 133 E C -0.217 176.289 176.600 -0.156 0.000 1.007 133 E CA 0.786 57.143 56.400 -0.071 0.000 0.845 133 E CB -0.038 29.645 29.700 -0.029 0.000 0.766 133 E HN 0.539 nan 8.360 nan 0.000 0.507 134 D N 1.974 122.232 120.400 -0.238 0.000 2.533 134 D HA -0.001 4.561 4.640 -0.131 0.000 0.236 134 D C -2.211 173.730 176.300 -0.598 0.000 1.137 134 D CA -0.737 52.917 54.000 -0.576 0.000 0.867 134 D CB 0.253 40.762 40.800 -0.484 0.000 1.170 134 D HN -0.043 nan 8.370 nan 0.000 0.474 135 P HA 0.055 nan 4.420 nan 0.000 0.266 135 P C 0.436 177.569 177.300 -0.278 0.000 1.193 135 P CA 0.204 63.020 63.100 -0.474 0.000 0.770 135 P CB 0.482 31.933 31.700 -0.415 0.000 0.836 136 K N 0.638 120.981 120.400 -0.095 0.000 2.348 136 K HA 0.114 4.355 4.320 -0.131 0.000 0.194 136 K C 0.547 177.192 176.600 0.075 0.000 1.052 136 K CA 1.041 57.321 56.287 -0.012 0.000 1.004 136 K CB -0.046 32.446 32.500 -0.015 0.000 0.873 136 K HN 0.597 nan 8.250 nan 0.000 0.523 137 D N -2.531 117.932 120.400 0.106 0.000 2.579 137 D HA 0.475 5.036 4.640 -0.131 0.000 0.257 137 D C -1.010 175.425 176.300 0.226 0.000 1.176 137 D CA -1.273 52.849 54.000 0.203 0.000 0.914 137 D CB 0.866 41.773 40.800 0.179 0.000 1.431 137 D HN 0.054 nan 8.370 nan 0.000 0.454 138 F N 0.633 120.633 119.950 0.083 0.000 2.668 138 F HA 0.129 4.577 4.527 -0.132 0.000 0.338 138 F C -1.292 174.414 175.800 -0.156 0.000 1.194 138 F CA -0.217 57.680 58.000 -0.172 0.000 1.385 138 F CB -0.059 38.858 39.000 -0.139 0.000 1.088 138 F HN 0.125 nan 8.300 nan 0.000 0.624 139 P HA -0.031 nan 4.420 nan 0.000 0.266 139 P C 0.286 177.631 177.300 0.075 0.000 1.195 139 P CA 0.278 63.386 63.100 0.013 0.000 0.768 139 P CB 0.746 32.562 31.700 0.193 0.000 0.838 140 S N 2.131 117.847 115.700 0.026 0.000 2.465 140 S HA -0.218 4.174 4.470 -0.131 0.000 0.241 140 S C 1.087 175.703 174.600 0.027 0.000 1.000 140 S CA 1.289 59.502 58.200 0.021 0.000 0.964 140 S CB -0.866 62.331 63.200 -0.005 0.000 0.763 140 S HN 0.565 nan 8.310 nan 0.000 0.512 141 E N 0.894 121.153 120.200 0.099 0.000 2.371 141 E HA 0.141 4.413 4.350 -0.131 0.000 0.194 141 E C 1.700 178.349 176.600 0.082 0.000 1.012 141 E CA 0.498 56.975 56.400 0.129 0.000 0.860 141 E CB -0.273 29.605 29.700 0.296 0.000 0.811 141 E HN 0.538 nan 8.360 nan 0.000 0.502 142 L N 0.707 121.973 121.223 0.072 0.000 2.529 142 L HA 0.081 4.343 4.340 -0.131 0.000 0.223 142 L C 2.162 178.905 176.870 -0.211 0.000 1.113 142 L CA 0.040 54.896 54.840 0.026 0.000 0.861 142 L CB -0.124 41.964 42.059 0.049 0.000 1.012 142 L HN 0.122 nan 8.230 nan 0.000 0.461 143 L N 0.100 121.222 121.223 -0.168 0.000 2.127 143 L HA -0.211 4.051 4.340 -0.131 0.000 0.211 143 L C 2.820 179.590 176.870 -0.167 0.000 1.089 143 L CA 1.718 56.504 54.840 -0.090 0.000 0.757 143 L CB -0.648 41.437 42.059 0.042 0.000 0.899 143 L HN 0.437 nan 8.230 nan 0.000 0.434 144 S N -0.193 115.259 115.700 -0.414 0.000 2.447 144 S HA -0.115 4.276 4.470 -0.131 0.000 0.233 144 S C 1.658 176.037 174.600 -0.367 0.000 1.006 144 S CA 0.680 58.644 58.200 -0.394 0.000 0.957 144 S CB -0.463 62.462 63.200 -0.459 0.000 0.773 144 S HN 0.356 nan 8.310 nan 0.000 0.507 145 F N 1.898 121.791 119.950 -0.095 0.000 2.416 145 F HA 0.435 4.883 4.527 -0.132 0.000 0.296 145 F C 1.161 176.826 175.800 -0.224 0.000 1.099 145 F CA -0.793 57.130 58.000 -0.129 0.000 1.427 145 F CB -0.854 38.079 39.000 -0.112 0.000 1.079 145 F HN 0.101 nan 8.300 nan 0.000 0.536 146 L N 0.026 121.104 121.223 -0.241 0.000 2.464 146 L HA 0.180 4.442 4.340 -0.131 0.000 0.264 146 L C 0.978 177.534 176.870 -0.524 0.000 1.199 146 L CA -0.432 54.147 54.840 -0.436 0.000 0.818 146 L CB 0.353 42.051 42.059 -0.602 0.000 1.102 146 L HN -0.016 nan 8.230 nan 0.000 0.473 147 S N -0.477 114.974 115.700 -0.416 0.000 2.580 147 S HA 0.163 4.555 4.470 -0.131 0.000 0.274 147 S C 0.221 174.604 174.600 -0.361 0.000 1.329 147 S CA -0.362 57.654 58.200 -0.307 0.000 1.036 147 S CB 0.321 63.416 63.200 -0.175 0.000 0.919 147 S HN 0.585 nan 8.310 nan 0.000 0.515 148 H N 1.557 120.597 119.070 -0.050 0.000 2.575 148 H HA 0.425 4.903 4.556 -0.131 0.000 0.256 148 H C 0.444 175.756 175.328 -0.027 0.000 1.162 148 H CA -0.010 56.014 56.048 -0.040 0.000 0.969 148 H CB 0.060 29.800 29.762 -0.037 0.000 1.796 148 H HN 0.669 nan 8.280 nan 0.000 0.607 149 A N 0.558 123.419 122.820 0.070 0.000 2.386 149 A HA 0.379 4.621 4.320 -0.131 0.000 0.248 149 A C 1.036 178.612 177.584 -0.014 0.000 1.082 149 A CA -0.023 52.041 52.037 0.046 0.000 0.789 149 A CB 0.656 19.679 19.000 0.038 0.000 1.025 149 A HN 0.142 nan 8.150 nan 0.000 0.490 150 V N -0.435 119.423 119.914 -0.093 0.000 3.350 150 V HA 0.152 4.193 4.120 -0.131 0.000 0.246 150 V C 0.345 176.155 176.094 -0.473 0.000 1.363 150 V CA 0.568 62.650 62.300 -0.362 0.000 1.162 150 V CB -0.296 31.152 31.823 -0.624 0.000 0.947 150 V HN 0.789 nan 8.190 nan 0.000 0.454 151 F N 0.027 119.998 119.950 0.035 0.000 2.772 151 F HA 0.464 4.914 4.527 -0.129 0.000 0.316 151 F C 0.997 176.814 175.800 0.028 0.000 1.114 151 F CA -0.218 57.800 58.000 0.030 0.000 1.191 151 F CB 0.627 39.641 39.000 0.024 0.000 1.065 151 F HN -0.060 nan 8.300 nan 0.000 0.534 152 S N 0.959 116.756 115.700 0.161 0.000 2.548 152 S HA 0.156 4.547 4.470 -0.131 0.000 0.277 152 S C 1.009 175.662 174.600 0.088 0.000 1.315 152 S CA -0.341 57.925 58.200 0.110 0.000 1.050 152 S CB 0.324 63.569 63.200 0.076 0.000 0.918 152 S HN 0.230 nan 8.310 nan 0.000 0.497 153 N N 2.955 121.702 118.700 0.078 0.000 2.313 153 N HA 0.040 4.702 4.740 -0.131 0.000 0.207 153 N C 0.287 175.830 175.510 0.055 0.000 1.141 153 N CA -0.034 53.055 53.050 0.065 0.000 0.830 153 N CB -0.091 38.431 38.487 0.058 0.000 1.008 153 N HN 0.591 nan 8.380 nan 0.000 0.481 154 R N 1.508 122.039 120.500 0.051 0.000 2.590 154 R HA 0.106 4.368 4.340 -0.131 0.000 0.274 154 R C -0.205 176.126 176.300 0.051 0.000 1.061 154 R CA 0.063 56.187 56.100 0.039 0.000 1.081 154 R CB 0.380 30.697 30.300 0.027 0.000 0.984 154 R HN 0.019 nan 8.270 nan 0.000 0.448 155 T N 3.164 117.746 114.554 0.046 0.000 2.895 155 T HA 0.567 4.838 4.350 -0.131 0.000 0.283 155 T C 0.214 174.935 174.700 0.035 0.000 1.014 155 T CA -0.979 61.166 62.100 0.076 0.000 1.037 155 T CB 1.158 70.064 68.868 0.062 0.000 1.006 155 T HN 0.578 nan 8.240 nan 0.000 0.468 156 L N -0.505 120.748 121.223 0.050 0.000 2.170 156 L HA 0.987 5.249 4.340 -0.131 0.000 0.247 156 L C 0.476 177.270 176.870 -0.127 0.000 1.078 156 L CA -1.628 53.132 54.840 -0.133 0.000 0.936 156 L CB 0.961 42.823 42.059 -0.327 0.000 1.528 156 L HN 0.691 nan 8.230 nan 0.000 0.455 157 A N -0.857 121.782 122.820 -0.302 0.000 2.624 157 A HA 0.506 4.748 4.320 -0.131 0.000 0.287 157 A C -0.237 177.126 177.584 -0.368 0.000 1.087 157 A CA -0.102 51.835 52.037 -0.165 0.000 0.964 157 A CB -0.154 18.806 19.000 -0.067 0.000 1.231 157 A HN 0.617 nan 8.150 nan 0.000 0.551 158 C N 0.007 118.795 119.300 -0.853 0.000 2.516 158 C HA 0.831 5.213 4.460 -0.131 0.000 0.338 158 C C -1.694 172.552 174.990 -1.241 0.000 1.132 158 C CA -0.880 57.640 59.018 -0.829 0.000 1.310 158 C CB -0.214 27.211 27.740 -0.525 0.000 1.898 158 C HN 0.338 nan 8.230 nan 0.000 0.452 159 F N 3.555 123.007 119.950 -0.831 0.000 2.620 159 F HA 0.860 5.313 4.527 -0.123 0.000 0.320 159 F C 0.354 175.574 175.800 -0.967 0.000 1.069 159 F CA -0.389 57.092 58.000 -0.866 0.000 0.953 159 F CB 1.880 40.313 39.000 -0.946 0.000 1.322 159 F HN 0.790 nan 8.300 nan 0.000 0.479 160 A N 1.573 124.203 122.820 -0.318 0.000 2.515 160 A HA 0.919 5.160 4.320 -0.131 0.000 0.298 160 A C -1.530 176.261 177.584 0.346 0.000 1.059 160 A CA -0.582 51.446 52.037 -0.015 0.000 0.698 160 A CB 1.462 20.434 19.000 -0.045 0.000 1.289 160 A HN 0.705 nan 8.150 nan 0.000 0.404 161 I N 1.113 121.988 120.570 0.508 0.000 2.656 161 I HA 0.318 4.410 4.170 -0.131 0.000 0.292 161 I C -1.835 174.472 176.117 0.316 0.000 1.144 161 I CA -0.495 61.069 61.300 0.440 0.000 1.038 161 I CB 2.415 40.634 38.000 0.365 0.000 1.244 161 I HN 0.707 nan 8.210 nan 0.000 0.420 162 Y N 5.750 125.955 120.300 -0.158 0.000 2.338 162 Y HA 0.660 5.132 4.550 -0.129 0.000 0.328 162 Y C -0.260 175.398 175.900 -0.404 0.000 0.965 162 Y CA -0.464 57.416 58.100 -0.367 0.000 1.208 162 Y CB 1.485 39.362 38.460 -0.971 0.000 1.132 162 Y HN 0.632 nan 8.280 nan 0.000 0.469 163 T N 2.341 116.575 114.554 -0.535 0.000 2.618 163 T HA 0.501 4.773 4.350 -0.131 0.000 0.293 163 T C -0.544 173.768 174.700 -0.646 0.000 1.093 163 T CA -0.036 61.458 62.100 -1.011 0.000 1.061 163 T CB 0.578 69.150 68.868 -0.493 0.000 1.498 163 T HN 0.579 nan 8.240 nan 0.000 0.494 164 T N 0.570 114.873 114.554 -0.418 0.000 2.766 164 T HA 0.364 4.635 4.350 -0.131 0.000 0.295 164 T C 1.218 175.942 174.700 0.040 0.000 1.024 164 T CA -0.408 61.706 62.100 0.024 0.000 1.018 164 T CB 0.368 69.259 68.868 0.038 0.000 1.002 164 T HN 0.656 nan 8.240 nan 0.000 0.532 165 K N 0.320 120.760 120.400 0.066 0.000 2.074 165 K HA -0.162 4.079 4.320 -0.131 0.000 0.209 165 K C 2.317 178.930 176.600 0.022 0.000 1.048 165 K CA 1.752 58.063 56.287 0.040 0.000 0.926 165 K CB -0.172 32.337 32.500 0.015 0.000 0.713 165 K HN 0.625 nan 8.250 nan 0.000 0.444 166 E N 0.207 120.413 120.200 0.011 0.000 2.204 166 E HA -0.140 4.131 4.350 -0.131 0.000 0.194 166 E C 1.549 178.172 176.600 0.038 0.000 0.989 166 E CA 1.102 57.509 56.400 0.011 0.000 0.824 166 E CB 0.165 29.858 29.700 -0.012 0.000 0.756 166 E HN -0.010 nan 8.360 nan 0.000 0.477 167 K N -0.701 119.724 120.400 0.041 0.000 2.335 167 K HA 0.283 4.525 4.320 -0.131 0.000 0.195 167 K C 1.564 178.198 176.600 0.056 0.000 1.058 167 K CA 0.683 57.009 56.287 0.065 0.000 0.988 167 K CB 0.073 32.612 32.500 0.065 0.000 0.880 167 K HN 0.071 nan 8.250 nan 0.000 0.513 168 A N 0.797 123.649 122.820 0.054 0.000 1.902 168 A HA -0.086 4.156 4.320 -0.131 0.000 0.217 168 A C 2.291 179.934 177.584 0.098 0.000 1.181 168 A CA 2.005 54.098 52.037 0.093 0.000 0.623 168 A CB -0.912 18.152 19.000 0.107 0.000 0.818 168 A HN 0.300 nan 8.150 nan 0.000 0.443 169 A N -0.174 122.673 122.820 0.044 0.000 1.851 169 A HA -0.084 4.157 4.320 -0.131 0.000 0.216 169 A C 2.166 179.779 177.584 0.049 0.000 1.195 169 A CA 1.896 53.936 52.037 0.005 0.000 0.622 169 A CB -0.865 18.124 19.000 -0.017 0.000 0.831 169 A HN 0.888 nan 8.150 nan 0.000 0.444 170 L N -0.362 120.892 121.223 0.051 0.000 2.012 170 L HA -0.128 4.134 4.340 -0.131 0.000 0.210 170 L C 2.295 179.209 176.870 0.073 0.000 1.073 170 L CA 1.823 56.694 54.840 0.053 0.000 0.748 170 L CB -0.595 41.488 42.059 0.040 0.000 0.891 170 L HN 0.413 nan 8.230 nan 0.000 0.431 171 L N -1.803 119.470 121.223 0.084 0.000 2.046 171 L HA -0.259 4.002 4.340 -0.131 0.000 0.208 171 L C 2.515 179.442 176.870 0.096 0.000 1.077 171 L CA 1.632 56.522 54.840 0.083 0.000 0.747 171 L CB -0.595 41.514 42.059 0.083 0.000 0.896 171 L HN 0.411 nan 8.230 nan 0.000 0.432 172 Y N 1.119 121.409 120.300 -0.017 0.000 2.102 172 Y HA -0.404 4.066 4.550 -0.134 0.000 0.280 172 Y C 2.452 178.307 175.900 -0.075 0.000 1.178 172 Y CA 2.142 60.214 58.100 -0.046 0.000 1.146 172 Y CB 0.029 38.476 38.460 -0.022 0.000 0.968 172 Y HN 0.067 nan 8.280 nan 0.000 0.504 173 K N -0.106 120.417 120.400 0.206 0.000 2.021 173 K HA -0.097 4.145 4.320 -0.131 0.000 0.205 173 K C 2.039 178.630 176.600 -0.014 0.000 1.047 173 K CA 1.218 57.565 56.287 0.100 0.000 0.943 173 K CB -0.140 32.427 32.500 0.111 0.000 0.725 173 K HN 0.018 nan 8.250 nan 0.000 0.439 174 K N 1.243 121.654 120.400 0.018 0.000 2.001 174 K HA -0.142 4.100 4.320 -0.131 0.000 0.214 174 K C 2.175 178.750 176.600 -0.042 0.000 1.050 174 K CA 1.519 57.827 56.287 0.036 0.000 0.934 174 K CB -0.630 31.934 32.500 0.107 0.000 0.718 174 K HN 0.181 nan 8.250 nan 0.000 0.443 175 I N 1.074 121.603 120.570 -0.068 0.000 2.163 175 I HA -0.319 3.772 4.170 -0.131 0.000 0.243 175 I C 2.759 178.677 176.117 -0.332 0.000 1.085 175 I CA 1.158 62.312 61.300 -0.242 0.000 1.347 175 I CB -0.204 37.553 38.000 -0.406 0.000 1.044 175 I HN 0.241 nan 8.210 nan 0.000 0.408 176 M N 0.614 120.017 119.600 -0.328 0.000 2.082 176 M HA -0.311 4.090 4.480 -0.131 0.000 0.258 176 M C 2.110 178.288 176.300 -0.205 0.000 1.071 176 M CA 2.128 57.254 55.300 -0.291 0.000 1.103 176 M CB -0.135 32.289 32.600 -0.295 0.000 1.307 176 M HN 0.062 nan 8.290 nan 0.000 0.409 177 E N 0.419 120.512 120.200 -0.178 0.000 2.031 177 E HA -0.220 4.052 4.350 -0.131 0.000 0.193 177 E C 1.881 178.329 176.600 -0.254 0.000 0.994 177 E CA 1.593 57.896 56.400 -0.162 0.000 0.800 177 E CB -0.231 29.401 29.700 -0.114 0.000 0.752 177 E HN 0.349 nan 8.360 nan 0.000 0.447 178 K N -0.659 119.487 120.400 -0.423 0.000 2.063 178 K HA -0.153 4.088 4.320 -0.131 0.000 0.208 178 K C 1.024 177.150 176.600 -0.790 0.000 1.048 178 K CA 1.422 57.243 56.287 -0.776 0.000 0.928 178 K CB -0.237 31.378 32.500 -1.475 0.000 0.713 178 K HN 0.210 nan 8.250 nan 0.000 0.442 179 Y N -0.053 120.060 120.300 -0.313 0.000 2.481 179 Y HA 0.329 4.800 4.550 -0.133 0.000 0.247 179 Y C 0.012 175.870 175.900 -0.070 0.000 1.151 179 Y CA -0.133 57.845 58.100 -0.203 0.000 1.238 179 Y CB 0.292 38.581 38.460 -0.285 0.000 1.179 179 Y HN -0.108 nan 8.280 nan 0.000 0.524 180 S N 0.498 116.190 115.700 -0.014 0.000 3.524 180 S HA -0.145 4.247 4.470 -0.131 0.000 0.377 180 S C 0.167 174.778 174.600 0.019 0.000 0.949 180 S CA 0.328 58.526 58.200 -0.002 0.000 1.264 180 S CB -2.264 60.955 63.200 0.033 0.000 0.918 180 S HN 0.378 nan 8.310 nan 0.000 0.517 181 V N 0.114 120.016 119.914 -0.020 0.000 2.617 181 V HA 0.312 4.353 4.120 -0.131 0.000 0.304 181 V C 1.690 177.779 176.094 -0.007 0.000 1.040 181 V CA 0.551 62.844 62.300 -0.012 0.000 1.149 181 V CB 0.757 32.518 31.823 -0.104 0.000 0.914 181 V HN 0.797 nan 8.190 nan 0.000 0.487 182 T N 1.351 115.912 114.554 0.012 0.000 2.995 182 T HA 0.109 4.381 4.350 -0.131 0.000 0.269 182 T C 0.131 174.820 174.700 -0.019 0.000 1.091 182 T CA 1.005 63.128 62.100 0.039 0.000 1.128 182 T CB -0.314 68.604 68.868 0.083 0.000 0.891 182 T HN 0.970 nan 8.240 nan 0.000 0.492 183 F N -0.370 119.404 119.950 -0.293 0.000 2.650 183 F HA 0.700 5.150 4.527 -0.128 0.000 0.310 183 F C -2.051 173.683 175.800 -0.111 0.000 1.112 183 F CA -2.074 55.739 58.000 -0.312 0.000 0.986 183 F CB 1.758 40.298 39.000 -0.766 0.000 1.285 183 F HN 0.060 nan 8.300 nan 0.000 0.440 184 I N 4.021 123.962 120.570 -1.049 0.000 2.656 184 I HA 0.674 4.766 4.170 -0.131 0.000 0.292 184 I C -1.494 174.116 176.117 -0.845 0.000 1.144 184 I CA -0.176 60.686 61.300 -0.730 0.000 1.038 184 I CB 2.116 39.740 38.000 -0.626 0.000 1.244 184 I HN 0.728 nan 8.210 nan 0.000 0.420 185 S N 6.257 121.826 115.700 -0.218 0.000 2.599 185 S HA 0.692 5.084 4.470 -0.131 0.000 0.287 185 S C -0.835 173.885 174.600 0.199 0.000 1.105 185 S CA -0.932 57.306 58.200 0.064 0.000 0.899 185 S CB 2.218 65.618 63.200 0.333 0.000 1.100 185 S HN 0.744 nan 8.310 nan 0.000 0.482 186 R N 1.016 121.514 120.500 -0.003 0.000 2.534 186 R HA 0.494 4.756 4.340 -0.131 0.000 0.301 186 R C -1.208 174.957 176.300 -0.226 0.000 0.961 186 R CA -0.442 55.696 56.100 0.063 0.000 0.871 186 R CB 0.814 31.161 30.300 0.077 0.000 1.170 186 R HN 0.884 nan 8.270 nan 0.000 0.446 187 H N 1.943 121.139 119.070 0.211 0.000 2.747 187 H HA 0.264 4.741 4.556 -0.132 0.000 0.371 187 H C -0.616 174.839 175.328 0.210 0.000 1.161 187 H CA -1.128 55.032 56.048 0.186 0.000 1.167 187 H CB 1.826 31.684 29.762 0.160 0.000 1.732 187 H HN 0.444 nan 8.280 nan 0.000 0.544 188 N N 0.841 119.734 118.700 0.323 0.000 2.497 188 N HA 0.072 4.733 4.740 -0.131 0.000 0.271 188 N C -0.701 175.066 175.510 0.427 0.000 1.142 188 N CA 0.278 53.503 53.050 0.293 0.000 0.965 188 N CB 1.239 39.831 38.487 0.175 0.000 1.077 188 N HN 0.388 nan 8.380 nan 0.000 0.462 189 S N 2.574 118.549 115.700 0.458 0.000 2.775 189 S HA 0.231 4.623 4.470 -0.131 0.000 0.277 189 S C -1.120 173.831 174.600 0.585 0.000 1.156 189 S CA -0.458 58.119 58.200 0.629 0.000 1.081 189 S CB -0.111 63.561 63.200 0.787 0.000 1.054 189 S HN 0.534 nan 8.310 nan 0.000 0.482 190 Y N 3.875 124.328 120.300 0.255 0.000 2.976 190 Y HA -0.315 4.156 4.550 -0.131 0.000 0.204 190 Y C 1.137 177.175 175.900 0.230 0.000 1.257 190 Y CA 0.910 59.137 58.100 0.212 0.000 0.856 190 Y CB -1.735 36.876 38.460 0.252 0.000 1.222 190 Y HN 0.923 nan 8.280 nan 0.000 0.442 191 N N -1.425 117.381 118.700 0.176 0.000 2.815 191 N HA -0.270 4.391 4.740 -0.131 0.000 0.247 191 N C 0.025 175.380 175.510 -0.259 0.000 1.030 191 N CA 1.645 54.674 53.050 -0.035 0.000 0.881 191 N CB -0.649 37.769 38.487 -0.117 0.000 1.134 191 N HN 0.765 nan 8.380 nan 0.000 0.582 192 H N -0.584 118.631 119.070 0.241 0.000 3.471 192 H HA 0.580 5.057 4.556 -0.132 0.000 0.318 192 H C -0.294 175.198 175.328 0.273 0.000 1.676 192 H CA -0.453 55.725 56.048 0.216 0.000 1.293 192 H CB 0.758 30.635 29.762 0.193 0.000 1.738 192 H HN 0.021 nan 8.280 nan 0.000 0.690 193 N N -0.468 118.467 118.700 0.391 0.000 2.262 193 N HA 0.555 5.216 4.740 -0.131 0.000 0.295 193 N C -1.435 174.325 175.510 0.416 0.000 1.161 193 N CA -0.559 52.702 53.050 0.351 0.000 0.767 193 N CB 2.452 41.071 38.487 0.221 0.000 1.499 193 N HN 0.217 nan 8.380 nan 0.000 0.476 194 I N 1.919 122.748 120.570 0.430 0.000 2.465 194 I HA 0.371 4.463 4.170 -0.131 0.000 0.291 194 I C -0.951 175.457 176.117 0.486 0.000 1.014 194 I CA -0.629 60.931 61.300 0.434 0.000 1.093 194 I CB 1.862 40.061 38.000 0.330 0.000 1.267 194 I HN 0.235 nan 8.210 nan 0.000 0.431 195 L N 6.131 127.637 121.223 0.473 0.000 2.287 195 L HA 0.501 4.763 4.340 -0.131 0.000 0.287 195 L C -0.856 176.354 176.870 0.567 0.000 1.022 195 L CA -0.480 54.676 54.840 0.528 0.000 0.814 195 L CB 1.397 43.742 42.059 0.476 0.000 1.217 195 L HN 0.460 nan 8.230 nan 0.000 0.420 196 F N 5.510 125.714 119.950 0.423 0.000 2.480 196 F HA 0.781 5.230 4.527 -0.129 0.000 0.329 196 F C -0.937 175.045 175.800 0.303 0.000 1.091 196 F CA -0.808 57.345 58.000 0.255 0.000 0.972 196 F CB 1.315 40.483 39.000 0.280 0.000 1.150 196 F HN 0.308 nan 8.300 nan 0.000 0.467 197 F N 4.384 124.012 119.950 -0.537 0.000 2.665 197 F HA 0.706 5.155 4.527 -0.130 0.000 0.308 197 F C -2.503 173.049 175.800 -0.414 0.000 1.112 197 F CA -1.377 56.412 58.000 -0.352 0.000 0.972 197 F CB 0.708 39.596 39.000 -0.186 0.000 1.295 197 F HN 0.331 nan 8.300 nan 0.000 0.440 198 L N 1.918 123.105 121.223 -0.061 0.000 2.334 198 L HA 0.878 5.140 4.340 -0.131 0.000 0.272 198 L C 0.004 176.923 176.870 0.081 0.000 1.020 198 L CA -0.373 54.416 54.840 -0.084 0.000 0.812 198 L CB 2.407 44.363 42.059 -0.171 0.000 1.264 198 L HN 0.935 nan 8.230 nan 0.000 0.439 199 T N -2.167 112.452 114.554 0.109 0.000 2.893 199 T HA 0.515 4.787 4.350 -0.131 0.000 0.293 199 T C -2.283 172.454 174.700 0.062 0.000 1.027 199 T CA -1.594 60.610 62.100 0.173 0.000 0.988 199 T CB 2.080 71.171 68.868 0.373 0.000 1.043 199 T HN 0.419 nan 8.240 nan 0.000 0.461 200 P HA 0.084 nan 4.420 nan 0.000 0.231 200 P C -0.082 177.009 177.300 -0.348 0.000 1.168 200 P CA 0.610 63.603 63.100 -0.179 0.000 0.779 200 P CB -0.001 31.547 31.700 -0.255 0.000 0.844 201 H N -0.779 118.300 119.070 0.014 0.000 2.670 201 H HA 0.446 4.923 4.556 -0.131 0.000 0.361 201 H C 0.371 175.547 175.328 -0.252 0.000 1.169 201 H CA -0.931 55.055 56.048 -0.104 0.000 1.198 201 H CB 1.477 31.171 29.762 -0.113 0.000 1.700 201 H HN -0.231 nan 8.280 nan 0.000 0.542 202 R N 2.012 122.442 120.500 -0.116 0.000 2.340 202 R HA 0.252 4.514 4.340 -0.131 0.000 0.300 202 R C -0.536 175.561 176.300 -0.338 0.000 1.069 202 R CA -0.332 55.687 56.100 -0.135 0.000 0.984 202 R CB 0.402 30.681 30.300 -0.036 0.000 1.003 202 R HN 0.567 nan 8.270 nan 0.000 0.459 203 H N 1.435 120.628 119.070 0.204 0.000 2.797 203 H HA 0.322 4.803 4.556 -0.125 0.000 0.372 203 H C -0.366 175.058 175.328 0.159 0.000 1.168 203 H CA -1.070 55.034 56.048 0.093 0.000 1.163 203 H CB 1.795 31.443 29.762 -0.190 0.000 1.778 203 H HN 0.251 nan 8.280 nan 0.000 0.551 204 R N 0.204 120.819 120.500 0.191 0.000 2.490 204 R HA 0.125 4.387 4.340 -0.131 0.000 0.280 204 R C 1.106 177.469 176.300 0.104 0.000 1.077 204 R CA -0.132 56.054 56.100 0.143 0.000 1.065 204 R CB 0.531 30.886 30.300 0.091 0.000 1.003 204 R HN 0.372 nan 8.270 nan 0.000 0.470 205 V N 1.982 122.009 119.914 0.189 0.000 2.282 205 V HA -0.319 3.723 4.120 -0.131 0.000 0.249 205 V C 1.986 178.099 176.094 0.031 0.000 1.057 205 V CA 2.447 64.837 62.300 0.150 0.000 1.032 205 V CB -0.675 31.248 31.823 0.167 0.000 0.645 205 V HN 0.992 nan 8.190 nan 0.000 0.447 206 S N 0.752 116.477 115.700 0.043 0.000 2.442 206 S HA -0.083 4.308 4.470 -0.131 0.000 0.236 206 S C 1.991 176.603 174.600 0.020 0.000 1.007 206 S CA 1.184 59.403 58.200 0.032 0.000 0.965 206 S CB -0.421 62.801 63.200 0.037 0.000 0.773 206 S HN 0.602 nan 8.310 nan 0.000 0.504 207 A N 1.850 124.671 122.820 0.002 0.000 1.872 207 A HA 0.148 4.389 4.320 -0.131 0.000 0.214 207 A C 2.070 179.643 177.584 -0.020 0.000 1.187 207 A CA 1.219 53.261 52.037 0.008 0.000 0.614 207 A CB -0.730 18.282 19.000 0.020 0.000 0.826 207 A HN 0.452 nan 8.150 nan 0.000 0.442 208 I N 0.720 121.169 120.570 -0.200 0.000 2.163 208 I HA -0.252 3.840 4.170 -0.131 0.000 0.243 208 I C 2.177 178.309 176.117 0.026 0.000 1.085 208 I CA 1.821 62.982 61.300 -0.232 0.000 1.347 208 I CB -0.951 36.687 38.000 -0.603 0.000 1.044 208 I HN 0.482 nan 8.210 nan 0.000 0.408 209 N N 0.623 119.333 118.700 0.015 0.000 2.061 209 N HA -0.244 4.418 4.740 -0.131 0.000 0.193 209 N C 1.717 177.259 175.510 0.054 0.000 1.030 209 N CA 1.817 54.901 53.050 0.057 0.000 0.856 209 N CB -0.147 38.372 38.487 0.054 0.000 1.023 209 N HN 0.271 nan 8.380 nan 0.000 0.424 210 N N -0.607 118.125 118.700 0.053 0.000 2.058 210 N HA -0.190 4.471 4.740 -0.131 0.000 0.191 210 N C 1.528 177.063 175.510 0.041 0.000 1.037 210 N CA 1.063 54.137 53.050 0.040 0.000 0.848 210 N CB -0.820 37.694 38.487 0.045 0.000 1.021 210 N HN 0.418 nan 8.380 nan 0.000 0.422 211 Y N 1.423 121.722 120.300 -0.003 0.000 2.102 211 Y HA -0.260 4.241 4.550 -0.082 0.000 0.280 211 Y C 2.222 178.107 175.900 -0.024 0.000 1.178 211 Y CA 2.295 60.390 58.100 -0.008 0.000 1.146 211 Y CB -0.472 38.015 38.460 0.045 0.000 0.968 211 Y HN 0.104 nan 8.280 nan 0.000 0.504 212 A N -0.660 122.170 122.820 0.016 0.000 2.016 212 A HA -0.135 4.107 4.320 -0.131 0.000 0.217 212 A C 2.054 179.557 177.584 -0.136 0.000 1.162 212 A CA 1.343 53.338 52.037 -0.071 0.000 0.662 212 A CB -0.607 18.448 19.000 0.093 0.000 0.812 212 A HN 0.564 nan 8.150 nan 0.000 0.450 213 Q N 0.160 119.902 119.800 -0.096 0.000 2.224 213 Q HA -0.019 4.243 4.340 -0.131 0.000 0.203 213 Q C 1.635 177.528 176.000 -0.178 0.000 0.970 213 Q CA 1.354 57.094 55.803 -0.105 0.000 0.865 213 Q CB -0.138 28.571 28.738 -0.049 0.000 0.922 213 Q HN 0.613 nan 8.270 nan 0.000 0.445 214 K N -0.686 119.581 120.400 -0.220 0.000 2.487 214 K HA -0.011 4.231 4.320 -0.131 0.000 0.192 214 K C 1.074 177.480 176.600 -0.323 0.000 1.027 214 K CA 0.135 56.273 56.287 -0.248 0.000 1.054 214 K CB 0.297 32.661 32.500 -0.226 0.000 0.824 214 K HN 0.148 nan 8.250 nan 0.000 0.510 215 L N 0.407 121.408 121.223 -0.369 0.000 2.071 215 L HA -0.074 4.188 4.340 -0.131 0.000 0.201 215 L C 1.727 178.276 176.870 -0.534 0.000 1.076 215 L CA 1.027 55.641 54.840 -0.377 0.000 0.755 215 L CB -0.600 41.271 42.059 -0.314 0.000 0.915 215 L HN 0.116 nan 8.230 nan 0.000 0.445 216 C N -0.946 118.032 119.300 -0.538 0.000 2.627 216 C HA 0.268 4.650 4.460 -0.131 0.000 0.217 216 C C 1.842 176.218 174.990 -1.022 0.000 2.467 216 C CA 0.770 59.248 59.018 -0.899 0.000 1.651 216 C CB -0.301 27.313 27.740 -0.210 0.000 1.857 216 C HN 0.734 nan 8.230 nan 0.000 0.553 217 T N -3.755 110.564 114.554 -0.392 0.000 3.853 217 T HA 0.136 4.407 4.350 -0.131 0.000 0.249 217 T C 0.423 175.243 174.700 0.200 0.000 0.767 217 T CA 0.959 63.059 62.100 0.001 0.000 1.130 217 T CB -0.086 68.781 68.868 -0.001 0.000 0.902 217 T HN 1.755 nan 8.240 nan 0.000 0.381 218 F N 1.616 121.567 119.950 0.001 0.000 1.859 218 F HA 0.026 4.515 4.527 -0.064 0.000 0.508 218 F C -0.615 175.190 175.800 0.009 0.000 0.506 218 F CA 1.030 59.030 58.000 -0.000 0.000 2.091 218 F CB -1.409 37.583 39.000 -0.013 0.000 2.911 218 F HN 1.409 nan 8.300 nan 0.000 0.236 219 S N 1.038 116.949 115.700 0.351 0.000 2.622 219 S HA 0.572 4.964 4.470 -0.131 0.000 0.275 219 S C -0.678 174.021 174.600 0.165 0.000 1.112 219 S CA -0.602 57.689 58.200 0.151 0.000 0.837 219 S CB 0.805 64.014 63.200 0.015 0.000 1.082 219 S HN 1.593 nan 8.310 nan 0.000 0.456 220 F N 1.467 121.418 119.950 0.002 0.000 2.506 220 F HA 0.798 5.249 4.527 -0.126 0.000 0.351 220 F C -0.473 175.299 175.800 -0.046 0.000 1.136 220 F CA -0.622 57.352 58.000 -0.043 0.000 1.298 220 F CB 0.366 39.291 39.000 -0.126 0.000 1.145 220 F HN 0.729 nan 8.300 nan 0.000 0.593 221 L N 5.645 126.799 121.223 -0.115 0.000 2.639 221 L HA 0.504 4.766 4.340 -0.131 0.000 0.264 221 L C -1.716 175.176 176.870 0.036 0.000 0.948 221 L CA -0.282 54.454 54.840 -0.174 0.000 0.912 221 L CB 1.246 43.256 42.059 -0.083 0.000 1.294 221 L HN 0.763 nan 8.230 nan 0.000 0.412 222 I N 4.670 125.279 120.570 0.065 0.000 2.362 222 I HA 0.423 4.515 4.170 -0.131 0.000 0.289 222 I C -0.605 175.693 176.117 0.302 0.000 0.994 222 I CA -0.416 61.003 61.300 0.199 0.000 1.158 222 I CB 1.674 39.817 38.000 0.237 0.000 1.315 222 I HN 0.577 nan 8.210 nan 0.000 0.451 223 C N 7.049 126.531 119.300 0.304 0.000 2.369 223 C HA 0.705 5.087 4.460 -0.131 0.000 0.322 223 C C -0.536 174.608 174.990 0.257 0.000 1.258 223 C CA -0.484 58.718 59.018 0.306 0.000 1.487 223 C CB 0.282 28.140 27.740 0.195 0.000 2.165 223 C HN 0.866 nan 8.230 nan 0.000 0.483 224 K N 3.227 123.752 120.400 0.208 0.000 2.502 224 K HA 0.641 4.883 4.320 -0.131 0.000 0.257 224 K C 0.070 176.645 176.600 -0.040 0.000 0.938 224 K CA -0.236 56.068 56.287 0.028 0.000 0.819 224 K CB 1.967 34.362 32.500 -0.175 0.000 1.333 224 K HN 0.936 nan 8.250 nan 0.000 0.434 225 G N 0.703 109.462 108.800 -0.068 0.000 2.527 225 G HA2 0.367 4.248 3.960 -0.131 0.000 0.248 225 G HA3 0.367 4.248 3.960 -0.131 0.000 0.248 225 G C -0.829 173.866 174.900 -0.343 0.000 1.231 225 G CA -0.361 44.584 45.100 -0.259 0.000 0.838 225 G HN 0.305 nan 8.290 nan 0.000 0.570 226 V N 2.377 122.039 119.914 -0.420 0.000 2.384 226 V HA 0.191 4.232 4.120 -0.131 0.000 0.287 226 V C 0.388 176.347 176.094 -0.224 0.000 1.020 226 V CA -0.799 61.327 62.300 -0.290 0.000 0.850 226 V CB 1.602 33.282 31.823 -0.238 0.000 0.987 226 V HN 0.744 nan 8.190 nan 0.000 0.436 227 N N 2.601 121.215 118.700 -0.144 0.000 2.336 227 N HA 0.062 4.723 4.740 -0.131 0.000 0.177 227 N C 0.457 175.954 175.510 -0.021 0.000 1.018 227 N CA 0.786 53.781 53.050 -0.090 0.000 0.878 227 N CB 0.282 38.724 38.487 -0.075 0.000 0.997 227 N HN 0.472 nan 8.380 nan 0.000 0.433 228 K N 1.837 122.260 120.400 0.038 0.000 2.432 228 K HA 0.202 4.444 4.320 -0.131 0.000 0.226 228 K C 0.149 176.773 176.600 0.040 0.000 1.057 228 K CA -0.095 56.239 56.287 0.078 0.000 1.034 228 K CB 1.227 33.848 32.500 0.201 0.000 1.561 228 K HN 0.060 nan 8.250 nan 0.000 0.492 229 E N 0.358 120.598 120.200 0.067 0.000 2.038 229 E HA -0.228 4.044 4.350 -0.131 0.000 0.195 229 E C 1.593 178.258 176.600 0.108 0.000 1.000 229 E CA 1.445 57.941 56.400 0.159 0.000 0.803 229 E CB -0.357 29.435 29.700 0.154 0.000 0.750 229 E HN 0.539 nan 8.360 nan 0.000 0.448 230 Y N 1.131 121.425 120.300 -0.011 0.000 2.128 230 Y HA -0.198 4.274 4.550 -0.130 0.000 0.284 230 Y C 1.872 177.675 175.900 -0.163 0.000 1.154 230 Y CA 1.559 59.632 58.100 -0.045 0.000 1.149 230 Y CB -0.127 38.313 38.460 -0.033 0.000 0.976 230 Y HN -0.032 nan 8.280 nan 0.000 0.505 231 L N -0.932 120.177 121.223 -0.189 0.000 2.056 231 L HA -0.233 4.029 4.340 -0.131 0.000 0.207 231 L C 2.485 178.700 176.870 -1.091 0.000 1.078 231 L CA 1.549 56.036 54.840 -0.589 0.000 0.749 231 L CB -0.573 41.159 42.059 -0.545 0.000 0.901 231 L HN 0.364 nan 8.230 nan 0.000 0.433 232 M N -0.547 118.526 119.600 -0.879 0.000 2.067 232 M HA -0.273 4.129 4.480 -0.131 0.000 0.260 232 M C 2.284 178.202 176.300 -0.637 0.000 1.069 232 M CA 1.887 56.799 55.300 -0.646 0.000 1.117 232 M CB -0.759 31.754 32.600 -0.144 0.000 1.334 232 M HN 0.146 nan 8.290 nan 0.000 0.407 233 Y N 0.484 120.281 120.300 -0.839 0.000 2.069 233 Y HA -0.324 4.147 4.550 -0.132 0.000 0.278 233 Y C 2.676 178.182 175.900 -0.656 0.000 1.175 233 Y CA 2.735 60.253 58.100 -0.969 0.000 1.134 233 Y CB -0.996 36.926 38.460 -0.897 0.000 0.965 233 Y HN 0.558 nan 8.280 nan 0.000 0.498 234 S N 0.024 115.274 115.700 -0.749 0.000 2.387 234 S HA -0.112 4.279 4.470 -0.131 0.000 0.226 234 S C 2.263 176.583 174.600 -0.467 0.000 1.026 234 S CA 0.860 58.657 58.200 -0.673 0.000 0.972 234 S CB -1.060 61.737 63.200 -0.672 0.000 0.814 234 S HN 0.534 nan 8.310 nan 0.000 0.477 235 A N 2.094 124.654 122.820 -0.433 0.000 1.948 235 A HA 0.038 4.280 4.320 -0.131 0.000 0.220 235 A C 2.291 179.779 177.584 -0.161 0.000 1.177 235 A CA 1.673 53.588 52.037 -0.202 0.000 0.636 235 A CB -0.947 17.965 19.000 -0.147 0.000 0.815 235 A HN 0.594 nan 8.150 nan 0.000 0.449 236 L N -0.190 120.752 121.223 -0.468 0.000 2.291 236 L HA -0.096 4.166 4.340 -0.131 0.000 0.214 236 L C 2.690 179.437 176.870 -0.206 0.000 1.120 236 L CA 1.483 56.014 54.840 -0.514 0.000 0.799 236 L CB -0.538 40.886 42.059 -1.058 0.000 0.925 236 L HN 0.637 nan 8.230 nan 0.000 0.446 237 T N -3.321 111.035 114.554 -0.329 0.000 3.067 237 T HA 0.044 4.316 4.350 -0.131 0.000 0.261 237 T C 1.098 175.772 174.700 -0.044 0.000 1.110 237 T CA 0.105 62.100 62.100 -0.175 0.000 1.113 237 T CB 0.079 68.751 68.868 -0.326 0.000 0.917 237 T HN 0.162 nan 8.240 nan 0.000 0.499 238 R N 1.159 121.653 120.500 -0.009 0.000 2.758 238 R HA 0.383 4.644 4.340 -0.131 0.000 0.265 238 R C -0.724 175.613 176.300 0.062 0.000 1.016 238 R CA -0.981 55.135 56.100 0.027 0.000 1.040 238 R CB 0.642 30.948 30.300 0.010 0.000 1.152 238 R HN 0.210 nan 8.270 nan 0.000 0.503 239 D N 2.682 123.073 120.400 -0.015 0.000 2.601 239 D HA -0.052 4.510 4.640 -0.131 0.000 0.229 239 D C -1.462 174.706 176.300 -0.220 0.000 1.140 239 D CA -0.136 53.796 54.000 -0.112 0.000 0.862 239 D CB 0.669 41.413 40.800 -0.093 0.000 1.192 239 D HN 0.296 nan 8.370 nan 0.000 0.480 240 P HA 0.113 nan 4.420 nan 0.000 0.256 240 P C -0.414 176.539 177.300 -0.579 0.000 1.384 240 P CA -0.073 62.687 63.100 -0.567 0.000 0.879 240 P CB -0.021 31.242 31.700 -0.728 0.000 1.403 241 F N 0.865 120.797 119.950 -0.030 0.000 2.408 241 F HA 0.570 5.019 4.527 -0.130 0.000 0.325 241 F C 1.303 177.114 175.800 0.019 0.000 1.082 241 F CA -0.401 57.608 58.000 0.014 0.000 1.032 241 F CB 0.900 39.910 39.000 0.017 0.000 1.259 241 F HN -0.133 nan 8.300 nan 0.000 0.503 242 S N -1.068 114.798 115.700 0.276 0.000 2.565 242 S HA 0.635 5.027 4.470 -0.131 0.000 0.269 242 S C -1.610 173.119 174.600 0.215 0.000 1.153 242 S CA -1.089 57.219 58.200 0.180 0.000 0.835 242 S CB 1.026 64.281 63.200 0.093 0.000 1.122 242 S HN 0.389 nan 8.310 nan 0.000 0.462 243 V N 3.163 123.158 119.914 0.135 0.000 2.455 243 V HA 0.245 4.286 4.120 -0.131 0.000 0.273 243 V C 1.241 177.339 176.094 0.007 0.000 1.045 243 V CA -0.381 61.933 62.300 0.024 0.000 0.976 243 V CB 0.215 32.068 31.823 0.050 0.000 0.993 243 V HN 0.893 nan 8.190 nan 0.000 0.475 244 I N 2.052 122.601 120.570 -0.035 0.000 2.296 244 I HA 0.128 4.220 4.170 -0.131 0.000 0.242 244 I C 0.863 176.948 176.117 -0.054 0.000 1.087 244 I CA 0.995 62.276 61.300 -0.032 0.000 1.393 244 I CB 0.173 38.151 38.000 -0.036 0.000 1.093 244 I HN 0.615 nan 8.210 nan 0.000 0.421 245 E N 0.322 120.475 120.200 -0.079 0.000 2.390 245 E HA 0.323 4.594 4.350 -0.131 0.000 0.280 245 E C -1.584 175.037 176.600 0.035 0.000 0.992 245 E CA -0.585 55.782 56.400 -0.054 0.000 0.790 245 E CB 1.828 31.414 29.700 -0.191 0.000 1.248 245 E HN 0.345 nan 8.360 nan 0.000 0.447 246 E N 0.105 120.377 120.200 0.120 0.000 2.392 246 E HA 0.442 4.714 4.350 -0.131 0.000 0.279 246 E C -0.263 176.427 176.600 0.150 0.000 0.964 246 E CA -0.507 55.983 56.400 0.149 0.000 0.777 246 E CB 1.341 31.201 29.700 0.268 0.000 1.249 246 E HN 0.336 nan 8.360 nan 0.000 0.449 247 S N 1.775 117.473 115.700 -0.003 0.000 2.436 247 S HA 0.051 4.442 4.470 -0.131 0.000 0.228 247 S C 0.669 175.364 174.600 0.157 0.000 1.014 247 S CA 0.271 58.498 58.200 0.046 0.000 0.950 247 S CB 0.035 63.168 63.200 -0.112 0.000 0.784 247 S HN 0.394 nan 8.310 nan 0.000 0.504 248 L N 2.903 124.329 121.223 0.340 0.000 2.362 248 L HA 0.606 4.868 4.340 -0.131 0.000 0.275 248 L C -2.688 174.407 176.870 0.374 0.000 0.998 248 L CA -2.341 52.675 54.840 0.292 0.000 0.820 248 L CB 1.598 43.760 42.059 0.173 0.000 1.270 248 L HN 0.046 nan 8.230 nan 0.000 0.415 249 P HA 0.257 nan 4.420 nan 0.000 0.276 249 P C 0.692 178.193 177.300 0.336 0.000 1.253 249 P CA 0.459 63.732 63.100 0.288 0.000 0.766 249 P CB 1.212 33.039 31.700 0.211 0.000 0.845 250 G N 2.766 111.758 108.800 0.320 0.000 2.279 250 G HA2 -0.111 3.771 3.960 -0.131 0.000 0.223 250 G HA3 -0.111 3.771 3.960 -0.131 0.000 0.223 250 G C 0.662 175.704 174.900 0.237 0.000 1.015 250 G CA 0.239 45.501 45.100 0.270 0.000 0.621 250 G HN 0.909 nan 8.290 nan 0.000 0.506 251 G N -0.054 108.849 108.800 0.172 0.000 2.556 251 G HA2 -0.126 3.755 3.960 -0.131 0.000 0.283 251 G HA3 -0.126 3.755 3.960 -0.131 0.000 0.283 251 G C 0.827 175.524 174.900 -0.339 0.000 1.177 251 G CA 0.881 45.676 45.100 -0.508 0.000 0.978 251 G HN 1.291 nan 8.290 nan 0.000 0.554 252 L N 1.588 122.351 121.223 -0.768 0.000 2.465 252 L HA 0.188 4.450 4.340 -0.131 0.000 0.224 252 L C 2.656 179.573 176.870 0.079 0.000 1.145 252 L CA 2.105 56.826 54.840 -0.199 0.000 0.834 252 L CB -0.283 41.626 42.059 -0.250 0.000 0.944 252 L HN 0.575 nan 8.230 nan 0.000 0.451 253 K N -0.390 120.063 120.400 0.088 0.000 2.228 253 K HA -0.042 4.199 4.320 -0.131 0.000 0.202 253 K C 1.341 177.963 176.600 0.036 0.000 1.051 253 K CA 0.995 57.410 56.287 0.214 0.000 0.960 253 K CB 0.058 32.685 32.500 0.212 0.000 0.743 253 K HN 0.353 nan 8.250 nan 0.000 0.458 254 E N -0.575 119.567 120.200 -0.097 0.000 2.539 254 E HA 0.093 4.364 4.350 -0.131 0.000 0.215 254 E C -0.451 175.695 176.600 -0.758 0.000 0.965 254 E CA -0.024 56.148 56.400 -0.380 0.000 1.019 254 E CB 0.697 30.160 29.700 -0.395 0.000 1.059 254 E HN 0.250 nan 8.360 nan 0.000 0.496 255 H N 0.586 119.535 119.070 -0.202 0.000 2.759 255 H HA 0.199 4.677 4.556 -0.130 0.000 0.354 255 H C -0.945 174.092 175.328 -0.486 0.000 1.074 255 H CA -0.731 55.052 56.048 -0.441 0.000 1.226 255 H CB 1.418 30.738 29.762 -0.737 0.000 1.648 255 H HN 0.004 nan 8.280 nan 0.000 0.529 256 D N 2.081 122.292 120.400 -0.316 0.000 2.372 256 D HA 0.033 4.595 4.640 -0.131 0.000 0.243 256 D C 0.330 176.345 176.300 -0.475 0.000 1.121 256 D CA 0.255 54.113 54.000 -0.237 0.000 0.898 256 D CB 1.211 41.927 40.800 -0.140 0.000 1.202 256 D HN 0.451 nan 8.370 nan 0.000 0.428 257 F N 0.083 120.031 119.950 -0.004 0.000 2.688 257 F HA 0.059 4.509 4.527 -0.128 0.000 0.310 257 F C 1.287 177.083 175.800 -0.007 0.000 1.098 257 F CA -0.752 57.247 58.000 -0.003 0.000 1.228 257 F CB -0.065 38.932 39.000 -0.005 0.000 1.042 257 F HN 0.194 nan 8.300 nan 0.000 0.557 258 N N 0.000 118.754 118.700 0.091 0.000 1.763 258 N HA 0.000 4.662 4.740 -0.131 0.000 0.220 258 N CA 0.000 53.078 53.050 0.046 0.000 0.885 258 N CB 0.000 38.490 38.487 0.005 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667