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 2itj_1_B DATA FIRST_RESID 132 DATA SEQUENCE VEDPKDFPSE LLSFLSHAVF SNRTLACFAI YTTKEKAALL YKKIMEKYSV DATA SEQUENCE TFISRHNSYN HNILFFLTPH RHRVSAINNY AQKXXXFSFL ICKGVNKEYL DATA SEQUENCE MYSALTRDPF SVIEESLPGG L 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 0.000 176.089 176.094 -0.008 0.000 1.182 132 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 132 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 133 E N 2.232 122.420 120.200 -0.020 0.000 2.343 133 E HA 0.425 4.776 4.350 0.002 0.000 0.269 133 E C -0.277 176.277 176.600 -0.077 0.000 1.047 133 E CA -0.150 56.231 56.400 -0.031 0.000 0.874 133 E CB 1.212 30.895 29.700 -0.029 0.000 1.033 133 E HN 0.866 nan 8.360 nan 0.000 0.409 134 D N 2.163 122.499 120.400 -0.108 0.000 2.362 134 D HA 0.106 4.747 4.640 0.002 0.000 0.238 134 D C -2.012 174.050 176.300 -0.397 0.000 1.212 134 D CA -0.867 52.960 54.000 -0.288 0.000 0.902 134 D CB -0.182 40.463 40.800 -0.258 0.000 1.180 134 D HN 0.151 nan 8.370 nan 0.000 0.445 135 P HA -0.013 nan 4.420 nan 0.000 0.268 135 P C 0.199 177.335 177.300 -0.272 0.000 1.208 135 P CA 0.135 62.947 63.100 -0.480 0.000 0.777 135 P CB 0.453 31.754 31.700 -0.665 0.000 0.875 136 K N -0.256 120.099 120.400 -0.075 0.000 2.367 136 K HA 0.330 4.652 4.320 0.002 0.000 0.195 136 K C 0.260 176.915 176.600 0.093 0.000 1.060 136 K CA 0.520 56.808 56.287 0.002 0.000 1.022 136 K CB 0.169 32.668 32.500 -0.003 0.000 0.894 136 K HN 0.258 nan 8.250 nan 0.000 0.540 137 D N -1.024 119.466 120.400 0.149 0.000 2.665 137 D HA 0.325 4.966 4.640 0.002 0.000 0.287 137 D C -1.032 175.438 176.300 0.282 0.000 1.266 137 D CA -0.898 53.254 54.000 0.252 0.000 0.830 137 D CB 0.862 41.758 40.800 0.160 0.000 1.356 137 D HN -0.122 nan 8.370 nan 0.000 0.437 138 F N 0.426 120.409 119.950 0.056 0.000 2.480 138 F HA 0.274 4.801 4.527 0.002 0.000 0.319 138 F C -1.325 174.364 175.800 -0.185 0.000 1.230 138 F CA -0.989 56.861 58.000 -0.251 0.000 1.285 138 F CB 0.194 39.120 39.000 -0.125 0.000 1.208 138 F HN 0.027 nan 8.300 nan 0.000 0.579 139 P HA -0.015 nan 4.420 nan 0.000 0.267 139 P C 0.347 177.724 177.300 0.128 0.000 1.209 139 P CA 0.312 63.475 63.100 0.105 0.000 0.763 139 P CB 0.766 32.636 31.700 0.285 0.000 0.816 140 S N 2.889 118.636 115.700 0.079 0.000 2.434 140 S HA -0.324 4.147 4.470 0.002 0.000 0.243 140 S C 1.637 176.255 174.600 0.030 0.000 1.045 140 S CA 1.704 59.927 58.200 0.039 0.000 1.019 140 S CB -0.976 62.232 63.200 0.013 0.000 0.811 140 S HN 0.653 nan 8.310 nan 0.000 0.485 141 E N 0.861 121.116 120.200 0.091 0.000 2.472 141 E HA -0.028 4.323 4.350 0.002 0.000 0.200 141 E C 1.395 178.029 176.600 0.057 0.000 1.046 141 E CA 0.835 57.295 56.400 0.101 0.000 0.871 141 E CB -0.122 29.713 29.700 0.225 0.000 0.806 141 E HN 0.733 nan 8.360 nan 0.000 0.533 142 L N -0.525 120.720 121.223 0.038 0.000 2.840 142 L HA 0.143 4.484 4.340 0.002 0.000 0.249 142 L C 1.917 178.701 176.870 -0.142 0.000 1.119 142 L CA -0.180 54.661 54.840 0.003 0.000 0.930 142 L CB 0.043 42.174 42.059 0.120 0.000 1.295 142 L HN 0.076 nan 8.230 nan 0.000 0.534 143 L N 0.171 121.350 121.223 -0.073 0.000 2.103 143 L HA -0.302 4.040 4.340 0.002 0.000 0.215 143 L C 2.812 179.672 176.870 -0.016 0.000 1.080 143 L CA 1.795 56.648 54.840 0.022 0.000 0.764 143 L CB -0.770 41.279 42.059 -0.016 0.000 0.890 143 L HN 0.371 nan 8.230 nan 0.000 0.435 144 S N 0.259 115.792 115.700 -0.279 0.000 2.383 144 S HA -0.179 4.293 4.470 0.002 0.000 0.229 144 S C 1.738 176.176 174.600 -0.271 0.000 1.030 144 S CA 1.343 59.345 58.200 -0.330 0.000 1.002 144 S CB -0.343 62.539 63.200 -0.530 0.000 0.829 144 S HN 0.402 nan 8.310 nan 0.000 0.467 145 F N 1.523 121.441 119.950 -0.053 0.000 2.748 145 F HA 0.409 4.937 4.527 0.002 0.000 0.299 145 F C 0.788 176.493 175.800 -0.158 0.000 1.154 145 F CA -0.092 57.855 58.000 -0.090 0.000 1.446 145 F CB -0.546 38.395 39.000 -0.098 0.000 1.112 145 F HN 0.123 nan 8.300 nan 0.000 0.584 146 L N -1.225 119.935 121.223 -0.104 0.000 2.334 146 L HA 0.462 4.803 4.340 0.002 0.000 0.270 146 L C 0.445 176.975 176.870 -0.568 0.000 1.018 146 L CA -0.986 53.649 54.840 -0.342 0.000 0.811 146 L CB 1.556 43.320 42.059 -0.492 0.000 1.271 146 L HN -0.268 nan 8.230 nan 0.000 0.443 147 S N -0.600 114.792 115.700 -0.514 0.000 2.525 147 S HA 0.317 4.788 4.470 0.002 0.000 0.278 147 S C 0.002 174.274 174.600 -0.547 0.000 1.234 147 S CA -0.481 57.479 58.200 -0.400 0.000 1.058 147 S CB 0.228 63.313 63.200 -0.191 0.000 0.983 147 S HN 0.598 nan 8.310 nan 0.000 0.495 148 H N 2.549 121.613 119.070 -0.010 0.000 2.510 148 H HA 0.358 4.915 4.556 0.002 0.000 0.266 148 H C 0.322 175.635 175.328 -0.026 0.000 1.146 148 H CA -0.189 55.851 56.048 -0.013 0.000 0.993 148 H CB -0.036 29.721 29.762 -0.008 0.000 1.727 148 H HN 0.611 nan 8.280 nan 0.000 0.590 149 A N 1.250 124.102 122.820 0.054 0.000 2.366 149 A HA 0.236 4.557 4.320 0.002 0.000 0.272 149 A C 1.146 178.579 177.584 -0.252 0.000 1.135 149 A CA -0.242 51.808 52.037 0.022 0.000 0.804 149 A CB 0.848 19.973 19.000 0.208 0.000 1.064 149 A HN 0.257 nan 8.150 nan 0.000 0.499 150 V N 3.310 122.670 119.914 -0.923 0.000 3.577 150 V HA 0.449 4.570 4.120 0.002 0.000 0.294 150 V C -0.629 175.052 176.094 -0.688 0.000 1.317 150 V CA 0.318 62.134 62.300 -0.807 0.000 1.169 150 V CB -1.920 29.412 31.823 -0.817 0.000 1.011 150 V HN 0.744 nan 8.190 nan 0.000 0.426 151 F N -1.103 118.879 119.950 0.053 0.000 2.749 151 F HA 0.724 5.252 4.527 0.002 0.000 0.339 151 F C -0.785 175.040 175.800 0.041 0.000 1.211 151 F CA -0.622 57.405 58.000 0.045 0.000 1.099 151 F CB 0.430 39.452 39.000 0.038 0.000 1.359 151 F HN -0.162 nan 8.300 nan 0.000 0.549 152 S N 1.608 117.468 115.700 0.267 0.000 2.543 152 S HA 0.416 4.887 4.470 0.002 0.000 0.274 152 S C -1.026 173.647 174.600 0.121 0.000 1.149 152 S CA -0.630 57.680 58.200 0.183 0.000 0.866 152 S CB 1.768 65.064 63.200 0.160 0.000 1.111 152 S HN 0.653 nan 8.310 nan 0.000 0.457 153 N N 1.483 120.236 118.700 0.088 0.000 2.214 153 N HA 0.205 4.946 4.740 0.002 0.000 0.214 153 N C 0.041 175.587 175.510 0.059 0.000 1.132 153 N CA -0.015 53.076 53.050 0.068 0.000 0.856 153 N CB 0.227 38.743 38.487 0.048 0.000 1.020 153 N HN 0.499 nan 8.380 nan 0.000 0.509 154 R N 0.720 121.258 120.500 0.063 0.000 2.390 154 R HA 0.225 4.566 4.340 0.002 0.000 0.291 154 R C -0.108 176.228 176.300 0.061 0.000 1.070 154 R CA -0.066 56.061 56.100 0.046 0.000 1.014 154 R CB 0.511 30.832 30.300 0.035 0.000 1.007 154 R HN 0.034 nan 8.270 nan 0.000 0.466 155 T N 2.023 116.604 114.554 0.046 0.000 2.888 155 T HA 0.620 4.972 4.350 0.002 0.000 0.284 155 T C -0.117 174.593 174.700 0.016 0.000 1.017 155 T CA -0.902 61.242 62.100 0.073 0.000 1.022 155 T CB 1.113 70.014 68.868 0.055 0.000 1.013 155 T HN 0.384 nan 8.240 nan 0.000 0.465 156 L N 0.610 121.840 121.223 0.011 0.000 2.341 156 L HA 0.801 5.142 4.340 0.002 0.000 0.254 156 L C 0.459 177.188 176.870 -0.235 0.000 1.040 156 L CA -1.646 53.071 54.840 -0.206 0.000 0.837 156 L CB 1.929 43.715 42.059 -0.455 0.000 1.425 156 L HN 0.819 nan 8.230 nan 0.000 0.414 157 A N -0.118 122.520 122.820 -0.305 0.000 2.564 157 A HA 0.427 4.748 4.320 0.002 0.000 0.279 157 A C -0.263 177.125 177.584 -0.327 0.000 1.232 157 A CA -0.181 51.754 52.037 -0.169 0.000 0.950 157 A CB -0.024 18.939 19.000 -0.061 0.000 1.138 157 A HN 0.575 nan 8.150 nan 0.000 0.526 158 C N -0.305 118.547 119.300 -0.747 0.000 2.607 158 C HA 0.804 5.265 4.460 0.002 0.000 0.350 158 C C -1.537 172.768 174.990 -1.141 0.000 1.101 158 C CA -0.935 57.631 59.018 -0.752 0.000 1.282 158 C CB -0.313 27.138 27.740 -0.482 0.000 1.825 158 C HN 0.343 nan 8.230 nan 0.000 0.460 159 F N 3.373 122.839 119.950 -0.807 0.000 2.679 159 F HA 0.923 5.450 4.527 0.002 0.000 0.341 159 F C 0.420 175.800 175.800 -0.701 0.000 1.095 159 F CA -0.200 57.362 58.000 -0.730 0.000 1.004 159 F CB 1.804 40.310 39.000 -0.822 0.000 1.388 159 F HN 0.835 nan 8.300 nan 0.000 0.505 160 A N 1.066 123.852 122.820 -0.055 0.000 2.532 160 A HA 0.738 5.059 4.320 0.002 0.000 0.296 160 A C -1.722 176.168 177.584 0.510 0.000 1.058 160 A CA -0.386 51.776 52.037 0.208 0.000 0.729 160 A CB 0.851 19.974 19.000 0.206 0.000 1.285 160 A HN 0.628 nan 8.150 nan 0.000 0.396 161 I N 2.150 123.038 120.570 0.531 0.000 2.433 161 I HA 0.344 4.515 4.170 0.002 0.000 0.292 161 I C -1.221 175.052 176.117 0.259 0.000 1.001 161 I CA -0.711 60.837 61.300 0.413 0.000 1.119 161 I CB 1.929 40.106 38.000 0.295 0.000 1.289 161 I HN 0.724 nan 8.210 nan 0.000 0.438 162 Y N 6.495 126.642 120.300 -0.254 0.000 2.402 162 Y HA 0.580 5.131 4.550 0.002 0.000 0.332 162 Y C -0.149 175.565 175.900 -0.310 0.000 0.960 162 Y CA -0.291 57.545 58.100 -0.441 0.000 1.228 162 Y CB 1.164 38.915 38.460 -1.180 0.000 1.120 162 Y HN 0.640 nan 8.280 nan 0.000 0.491 163 T N 2.492 116.721 114.554 -0.541 0.000 2.598 163 T HA 0.446 4.798 4.350 0.002 0.000 0.289 163 T C -0.452 173.822 174.700 -0.709 0.000 1.056 163 T CA 0.017 61.428 62.100 -1.148 0.000 1.088 163 T CB 0.593 69.062 68.868 -0.665 0.000 1.519 163 T HN 0.610 nan 8.240 nan 0.000 0.488 164 T N 0.165 114.382 114.554 -0.562 0.000 2.788 164 T HA 0.412 4.764 4.350 0.002 0.000 0.287 164 T C 1.198 175.896 174.700 -0.004 0.000 1.007 164 T CA -0.381 61.663 62.100 -0.093 0.000 1.005 164 T CB 0.537 69.382 68.868 -0.038 0.000 1.012 164 T HN 0.632 nan 8.240 nan 0.000 0.530 165 K N 0.433 120.878 120.400 0.075 0.000 2.057 165 K HA -0.117 4.204 4.320 0.002 0.000 0.207 165 K C 2.362 178.974 176.600 0.019 0.000 1.049 165 K CA 1.652 57.972 56.287 0.055 0.000 0.931 165 K CB -0.102 32.433 32.500 0.058 0.000 0.714 165 K HN 0.704 nan 8.250 nan 0.000 0.440 166 E N 0.916 121.120 120.200 0.008 0.000 2.046 166 E HA -0.128 4.223 4.350 0.002 0.000 0.190 166 E C 1.950 178.538 176.600 -0.019 0.000 0.982 166 E CA 1.032 57.429 56.400 -0.005 0.000 0.800 166 E CB 0.134 29.831 29.700 -0.004 0.000 0.756 166 E HN 0.203 nan 8.360 nan 0.000 0.449 167 K N 0.640 121.012 120.400 -0.046 0.000 2.063 167 K HA -0.156 4.165 4.320 0.002 0.000 0.208 167 K C 2.245 178.822 176.600 -0.038 0.000 1.048 167 K CA 1.101 57.347 56.287 -0.068 0.000 0.928 167 K CB -0.217 32.202 32.500 -0.136 0.000 0.713 167 K HN 0.049 nan 8.250 nan 0.000 0.442 168 A N 1.790 124.596 122.820 -0.023 0.000 1.892 168 A HA -0.237 4.084 4.320 0.002 0.000 0.218 168 A C 2.423 180.041 177.584 0.056 0.000 1.188 168 A CA 2.223 54.280 52.037 0.033 0.000 0.631 168 A CB -0.873 18.161 19.000 0.056 0.000 0.822 168 A HN 0.377 nan 8.150 nan 0.000 0.447 169 A N -0.204 122.631 122.820 0.026 0.000 1.858 169 A HA -0.067 4.254 4.320 0.002 0.000 0.216 169 A C 2.189 179.811 177.584 0.063 0.000 1.190 169 A CA 1.577 53.630 52.037 0.028 0.000 0.617 169 A CB -0.780 18.220 19.000 -0.000 0.000 0.827 169 A HN 0.506 nan 8.150 nan 0.000 0.443 170 L N -0.588 120.650 121.223 0.026 0.000 1.978 170 L HA -0.276 4.065 4.340 0.002 0.000 0.218 170 L C 2.641 179.527 176.870 0.027 0.000 1.075 170 L CA 1.793 56.642 54.840 0.014 0.000 0.767 170 L CB -0.966 41.080 42.059 -0.021 0.000 0.890 170 L HN 0.381 nan 8.230 nan 0.000 0.434 171 L N -1.710 119.523 121.223 0.017 0.000 2.127 171 L HA -0.279 4.062 4.340 0.002 0.000 0.211 171 L C 2.652 179.542 176.870 0.033 0.000 1.089 171 L CA 1.247 56.094 54.840 0.011 0.000 0.757 171 L CB -0.829 41.232 42.059 0.004 0.000 0.899 171 L HN 0.200 nan 8.230 nan 0.000 0.434 172 Y N 1.294 121.567 120.300 -0.045 0.000 2.069 172 Y HA -0.376 4.175 4.550 0.002 0.000 0.278 172 Y C 2.671 178.526 175.900 -0.076 0.000 1.175 172 Y CA 2.138 60.204 58.100 -0.057 0.000 1.134 172 Y CB -0.109 38.333 38.460 -0.029 0.000 0.965 172 Y HN -0.034 nan 8.280 nan 0.000 0.498 173 K N 0.284 120.688 120.400 0.006 0.000 2.007 173 K HA -0.090 4.231 4.320 0.002 0.000 0.206 173 K C 2.048 178.590 176.600 -0.096 0.000 1.047 173 K CA 1.365 57.606 56.287 -0.077 0.000 0.937 173 K CB -0.138 32.374 32.500 0.020 0.000 0.718 173 K HN 0.051 nan 8.250 nan 0.000 0.438 174 K N 0.632 121.011 120.400 -0.034 0.000 2.009 174 K HA -0.116 4.205 4.320 0.002 0.000 0.210 174 K C 1.996 178.601 176.600 0.010 0.000 1.049 174 K CA 1.195 57.493 56.287 0.017 0.000 0.929 174 K CB -0.513 32.021 32.500 0.056 0.000 0.714 174 K HN 0.167 nan 8.250 nan 0.000 0.440 175 I N 1.338 121.881 120.570 -0.044 0.000 2.286 175 I HA -0.209 3.962 4.170 0.002 0.000 0.248 175 I C 2.506 178.463 176.117 -0.266 0.000 1.115 175 I CA 1.003 62.210 61.300 -0.155 0.000 1.392 175 I CB -0.838 36.882 38.000 -0.466 0.000 1.065 175 I HN 0.238 nan 8.210 nan 0.000 0.418 176 M N 0.471 119.885 119.600 -0.310 0.000 2.080 176 M HA -0.279 4.202 4.480 0.002 0.000 0.260 176 M C 2.292 178.476 176.300 -0.192 0.000 1.068 176 M CA 2.053 57.178 55.300 -0.291 0.000 1.109 176 M CB -0.153 32.231 32.600 -0.360 0.000 1.342 176 M HN 0.251 nan 8.290 nan 0.000 0.405 177 E N 0.025 120.121 120.200 -0.173 0.000 2.028 177 E HA -0.270 4.081 4.350 0.002 0.000 0.190 177 E C 1.948 178.410 176.600 -0.230 0.000 0.984 177 E CA 1.326 57.632 56.400 -0.158 0.000 0.800 177 E CB -0.079 29.547 29.700 -0.122 0.000 0.758 177 E HN 0.234 nan 8.360 nan 0.000 0.448 178 K N -0.067 120.130 120.400 -0.338 0.000 2.103 178 K HA -0.168 4.154 4.320 0.002 0.000 0.207 178 K C 0.814 176.884 176.600 -0.884 0.000 1.048 178 K CA 1.576 57.443 56.287 -0.700 0.000 0.930 178 K CB -0.261 31.572 32.500 -1.111 0.000 0.716 178 K HN 0.297 nan 8.250 nan 0.000 0.444 179 Y N -0.283 119.860 120.300 -0.262 0.000 2.660 179 Y HA 0.316 4.867 4.550 0.001 0.000 0.254 179 Y C 0.105 175.976 175.900 -0.049 0.000 1.176 179 Y CA -0.259 57.739 58.100 -0.170 0.000 1.195 179 Y CB 0.211 38.535 38.460 -0.226 0.000 1.190 179 Y HN -0.126 nan 8.280 nan 0.000 0.535 180 S N 0.450 116.144 115.700 -0.011 0.000 3.486 180 S HA -0.176 4.295 4.470 0.002 0.000 0.371 180 S C 0.477 175.094 174.600 0.029 0.000 1.001 180 S CA 0.426 58.622 58.200 -0.006 0.000 1.164 180 S CB -2.276 60.925 63.200 0.001 0.000 0.911 180 S HN 0.453 nan 8.310 nan 0.000 0.472 181 V N -0.242 119.693 119.914 0.035 0.000 3.083 181 V HA 0.191 4.312 4.120 0.002 0.000 0.303 181 V C 1.572 177.702 176.094 0.060 0.000 1.151 181 V CA 0.904 63.253 62.300 0.082 0.000 1.275 181 V CB 0.488 32.332 31.823 0.036 0.000 0.950 181 V HN 0.747 nan 8.190 nan 0.000 0.506 182 T N -0.237 114.384 114.554 0.111 0.000 3.037 182 T HA 0.335 4.686 4.350 0.002 0.000 0.251 182 T C -0.060 174.772 174.700 0.219 0.000 1.079 182 T CA 0.636 62.805 62.100 0.115 0.000 1.067 182 T CB -0.203 68.724 68.868 0.098 0.000 0.948 182 T HN 1.164 nan 8.240 nan 0.000 0.496 183 F N -0.084 119.906 119.950 0.066 0.000 2.690 183 F HA 0.656 5.184 4.527 0.002 0.000 0.311 183 F C -2.451 173.453 175.800 0.175 0.000 1.111 183 F CA -1.767 56.291 58.000 0.096 0.000 1.003 183 F CB 1.435 40.489 39.000 0.090 0.000 1.283 183 F HN 0.108 nan 8.300 nan 0.000 0.442 184 I N 4.563 124.557 120.570 -0.959 0.000 2.722 184 I HA 0.695 4.866 4.170 0.002 0.000 0.292 184 I C -1.721 174.119 176.117 -0.461 0.000 1.267 184 I CA -0.170 60.852 61.300 -0.464 0.000 1.036 184 I CB 2.105 39.945 38.000 -0.267 0.000 1.281 184 I HN 0.781 nan 8.210 nan 0.000 0.423 185 S N 6.493 122.248 115.700 0.092 0.000 2.549 185 S HA 0.677 5.149 4.470 0.002 0.000 0.280 185 S C -0.931 173.858 174.600 0.315 0.000 1.109 185 S CA -0.904 57.435 58.200 0.230 0.000 0.905 185 S CB 2.228 65.702 63.200 0.457 0.000 1.081 185 S HN 0.813 nan 8.310 nan 0.000 0.477 186 R N 1.267 121.759 120.500 -0.014 0.000 2.439 186 R HA 0.564 4.905 4.340 0.002 0.000 0.310 186 R C -1.560 174.662 176.300 -0.131 0.000 0.955 186 R CA -0.378 55.748 56.100 0.043 0.000 0.853 186 R CB 0.726 30.957 30.300 -0.115 0.000 1.171 186 R HN 0.919 nan 8.270 nan 0.000 0.449 187 H N 1.383 120.523 119.070 0.118 0.000 2.621 187 H HA 0.327 4.884 4.556 0.002 0.000 0.360 187 H C -0.737 174.666 175.328 0.126 0.000 1.163 187 H CA -0.961 55.144 56.048 0.095 0.000 1.194 187 H CB 1.227 31.030 29.762 0.069 0.000 1.649 187 H HN 0.550 nan 8.280 nan 0.000 0.532 188 N N -0.046 118.795 118.700 0.234 0.000 2.470 188 N HA 0.165 4.906 4.740 0.002 0.000 0.268 188 N C 0.200 175.876 175.510 0.277 0.000 1.136 188 N CA -0.057 53.102 53.050 0.182 0.000 0.961 188 N CB 1.182 39.717 38.487 0.080 0.000 1.067 188 N HN 0.440 nan 8.380 nan 0.000 0.468 189 S N 1.993 117.884 115.700 0.319 0.000 3.224 189 S HA 0.306 4.777 4.470 0.002 0.000 0.171 189 S C 0.168 174.835 174.600 0.113 0.000 0.846 189 S CA 0.041 58.519 58.200 0.462 0.000 1.328 189 S CB -0.009 63.572 63.200 0.635 0.000 0.614 189 S HN 0.567 nan 8.310 nan 0.000 0.578 190 Y N 0.846 121.269 120.300 0.204 0.000 2.901 190 Y HA 0.404 4.955 4.550 0.002 0.000 0.160 190 Y C 2.357 178.254 175.900 -0.006 0.000 0.910 190 Y CA 0.432 58.565 58.100 0.056 0.000 1.697 190 Y CB -0.713 37.767 38.460 0.033 0.000 1.198 190 Y HN 0.501 nan 8.280 nan 0.000 0.416 191 N N -1.099 117.635 118.700 0.056 0.000 2.270 191 N HA -0.097 4.644 4.740 0.002 0.000 0.181 191 N C -0.155 175.250 175.510 -0.175 0.000 1.016 191 N CA 0.488 53.432 53.050 -0.176 0.000 0.870 191 N CB 0.065 38.298 38.487 -0.423 0.000 0.979 191 N HN 0.401 nan 8.380 nan 0.000 0.431 192 H N -1.028 118.195 119.070 0.255 0.000 2.889 192 H HA 0.440 4.998 4.556 0.002 0.000 0.279 192 H C -0.636 174.842 175.328 0.249 0.000 1.553 192 H CA -0.846 55.335 56.048 0.222 0.000 1.593 192 H CB 0.541 30.439 29.762 0.227 0.000 1.718 192 H HN 0.005 nan 8.280 nan 0.000 0.901 193 N N -0.589 118.331 118.700 0.368 0.000 2.321 193 N HA 0.429 5.170 4.740 0.002 0.000 0.290 193 N C -1.405 174.321 175.510 0.361 0.000 1.212 193 N CA -0.613 52.624 53.050 0.311 0.000 0.767 193 N CB 1.964 40.563 38.487 0.188 0.000 1.494 193 N HN 0.384 nan 8.380 nan 0.000 0.479 194 I N 1.442 122.229 120.570 0.361 0.000 2.436 194 I HA 0.367 4.538 4.170 0.002 0.000 0.289 194 I C -0.649 175.716 176.117 0.413 0.000 1.010 194 I CA -0.606 60.914 61.300 0.366 0.000 1.098 194 I CB 1.617 39.780 38.000 0.271 0.000 1.266 194 I HN 0.163 nan 8.210 nan 0.000 0.434 195 L N 6.337 127.818 121.223 0.431 0.000 2.295 195 L HA 0.499 4.840 4.340 0.002 0.000 0.285 195 L C -1.027 176.222 176.870 0.630 0.000 1.035 195 L CA -0.569 54.580 54.840 0.514 0.000 0.806 195 L CB 1.664 43.991 42.059 0.446 0.000 1.214 195 L HN 0.478 nan 8.230 nan 0.000 0.426 196 F N 5.415 125.675 119.950 0.516 0.000 2.539 196 F HA 0.669 5.197 4.527 0.002 0.000 0.318 196 F C -1.076 175.021 175.800 0.495 0.000 1.135 196 F CA -0.752 57.500 58.000 0.419 0.000 0.915 196 F CB 1.268 40.521 39.000 0.421 0.000 1.176 196 F HN 0.304 nan 8.300 nan 0.000 0.440 197 F N 4.273 124.006 119.950 -0.363 0.000 2.686 197 F HA 0.811 5.339 4.527 0.002 0.000 0.311 197 F C -2.348 173.245 175.800 -0.346 0.000 1.128 197 F CA -1.455 56.397 58.000 -0.248 0.000 0.946 197 F CB 1.488 40.451 39.000 -0.061 0.000 1.336 197 F HN 0.334 nan 8.300 nan 0.000 0.457 198 L N 1.620 122.886 121.223 0.071 0.000 2.362 198 L HA 0.753 5.094 4.340 0.002 0.000 0.271 198 L C -0.503 176.476 176.870 0.182 0.000 1.002 198 L CA -0.839 54.011 54.840 0.016 0.000 0.818 198 L CB 2.696 44.786 42.059 0.053 0.000 1.298 198 L HN 0.928 nan 8.230 nan 0.000 0.420 199 T N -2.275 112.381 114.554 0.170 0.000 2.918 199 T HA 0.447 4.798 4.350 0.002 0.000 0.286 199 T C -1.969 172.789 174.700 0.097 0.000 1.026 199 T CA -1.784 60.452 62.100 0.228 0.000 1.031 199 T CB 1.980 71.107 68.868 0.432 0.000 1.046 199 T HN 0.418 nan 8.240 nan 0.000 0.479 200 P HA 0.050 nan 4.420 nan 0.000 0.227 200 P C -0.076 177.076 177.300 -0.246 0.000 1.161 200 P CA 0.734 63.725 63.100 -0.182 0.000 0.788 200 P CB 0.126 31.628 31.700 -0.331 0.000 0.822 201 H N -1.325 117.789 119.070 0.073 0.000 2.855 201 H HA 0.513 5.070 4.556 0.002 0.000 0.363 201 H C 0.223 175.446 175.328 -0.176 0.000 1.185 201 H CA -1.075 54.943 56.048 -0.049 0.000 1.174 201 H CB 1.850 31.573 29.762 -0.065 0.000 1.857 201 H HN -0.267 nan 8.280 nan 0.000 0.565 202 R N 0.710 121.129 120.500 -0.135 0.000 2.474 202 R HA 0.400 4.741 4.340 0.002 0.000 0.295 202 R C -0.976 175.084 176.300 -0.400 0.000 0.980 202 R CA -0.637 55.359 56.100 -0.174 0.000 0.934 202 R CB 1.163 31.435 30.300 -0.046 0.000 1.101 202 R HN 0.634 nan 8.270 nan 0.000 0.469 203 H N -0.071 119.147 119.070 0.246 0.000 2.946 203 H HA 0.385 4.942 4.556 0.002 0.000 0.365 203 H C -0.615 174.849 175.328 0.226 0.000 1.197 203 H CA -1.010 55.149 56.048 0.185 0.000 1.131 203 H CB 1.308 31.099 29.762 0.049 0.000 1.849 203 H HN 0.189 nan 8.280 nan 0.000 0.555 204 R N 0.720 121.371 120.500 0.253 0.000 2.340 204 R HA 0.124 4.465 4.340 0.002 0.000 0.300 204 R C 0.584 176.977 176.300 0.156 0.000 1.069 204 R CA -0.259 55.956 56.100 0.191 0.000 0.984 204 R CB 1.161 31.537 30.300 0.126 0.000 1.003 204 R HN 0.396 nan 8.270 nan 0.000 0.459 205 V N 2.005 122.069 119.914 0.250 0.000 2.380 205 V HA -0.330 3.791 4.120 0.002 0.000 0.251 205 V C 2.397 178.509 176.094 0.030 0.000 1.063 205 V CA 2.447 64.869 62.300 0.204 0.000 1.055 205 V CB -0.691 31.279 31.823 0.246 0.000 0.657 205 V HN 0.944 nan 8.190 nan 0.000 0.455 206 S N 1.315 117.051 115.700 0.060 0.000 2.370 206 S HA -0.217 4.254 4.470 0.002 0.000 0.226 206 S C 2.122 176.737 174.600 0.025 0.000 1.033 206 S CA 1.492 59.719 58.200 0.044 0.000 1.011 206 S CB -0.685 62.552 63.200 0.062 0.000 0.852 206 S HN 0.639 nan 8.310 nan 0.000 0.457 207 A N 2.307 125.139 122.820 0.020 0.000 1.902 207 A HA 0.049 4.370 4.320 0.002 0.000 0.217 207 A C 2.284 179.863 177.584 -0.009 0.000 1.181 207 A CA 1.521 53.576 52.037 0.030 0.000 0.623 207 A CB -0.734 18.302 19.000 0.062 0.000 0.818 207 A HN 0.515 nan 8.150 nan 0.000 0.443 208 I N 0.469 120.918 120.570 -0.201 0.000 2.142 208 I HA -0.228 3.943 4.170 0.002 0.000 0.240 208 I C 2.312 178.409 176.117 -0.032 0.000 1.078 208 I CA 2.049 63.167 61.300 -0.305 0.000 1.343 208 I CB -1.702 35.854 38.000 -0.740 0.000 1.046 208 I HN 0.460 nan 8.210 nan 0.000 0.405 209 N N 1.788 120.470 118.700 -0.030 0.000 2.069 209 N HA -0.209 4.532 4.740 0.002 0.000 0.191 209 N C 1.520 177.052 175.510 0.037 0.000 1.031 209 N CA 1.702 54.766 53.050 0.023 0.000 0.852 209 N CB -0.211 38.295 38.487 0.031 0.000 1.018 209 N HN 0.235 nan 8.380 nan 0.000 0.423 210 N N -0.499 118.232 118.700 0.051 0.000 2.094 210 N HA -0.222 4.519 4.740 0.002 0.000 0.191 210 N C 1.547 177.109 175.510 0.086 0.000 1.023 210 N CA 1.130 54.214 53.050 0.058 0.000 0.857 210 N CB -0.679 37.848 38.487 0.068 0.000 1.013 210 N HN 0.450 nan 8.380 nan 0.000 0.426 211 Y N 1.536 121.841 120.300 0.009 0.000 2.181 211 Y HA -0.087 4.464 4.550 0.001 0.000 0.288 211 Y C 2.326 178.226 175.900 0.000 0.000 1.146 211 Y CA 1.512 59.622 58.100 0.018 0.000 1.164 211 Y CB -0.610 37.898 38.460 0.081 0.000 0.982 211 Y HN 0.074 nan 8.280 nan 0.000 0.515 212 A N 0.314 123.066 122.820 -0.114 0.000 1.877 212 A HA -0.217 4.104 4.320 0.002 0.000 0.216 212 A C 2.084 179.549 177.584 -0.198 0.000 1.186 212 A CA 1.770 53.682 52.037 -0.209 0.000 0.620 212 A CB -0.697 18.274 19.000 -0.048 0.000 0.822 212 A HN 0.539 nan 8.150 nan 0.000 0.443 213 Q N 0.672 120.401 119.800 -0.117 0.000 2.152 213 Q HA -0.116 4.226 4.340 0.002 0.000 0.206 213 Q C 0.749 176.677 176.000 -0.121 0.000 0.985 213 Q CA 1.165 56.907 55.803 -0.103 0.000 0.863 213 Q CB -0.415 28.285 28.738 -0.064 0.000 0.904 213 Q HN 0.685 nan 8.270 nan 0.000 0.422 219 S N 2.264 118.060 115.700 0.160 0.000 2.603 219 S HA 0.360 4.832 4.470 0.002 0.000 0.268 219 S C -0.410 174.183 174.600 -0.011 0.000 1.317 219 S CA -0.459 57.787 58.200 0.077 0.000 1.012 219 S CB 0.499 63.678 63.200 -0.035 0.000 0.926 219 S HN 0.263 nan 8.310 nan 0.000 0.539 220 F N 1.214 121.115 119.950 -0.081 0.000 2.496 220 F HA 0.652 5.180 4.527 0.002 0.000 0.344 220 F C -0.422 175.275 175.800 -0.172 0.000 1.155 220 F CA -0.769 57.148 58.000 -0.138 0.000 1.302 220 F CB 0.228 39.107 39.000 -0.202 0.000 1.159 220 F HN 0.425 nan 8.300 nan 0.000 0.595 221 L N 5.429 126.530 121.223 -0.204 0.000 2.588 221 L HA 0.514 4.855 4.340 0.002 0.000 0.263 221 L C -1.748 175.120 176.870 -0.003 0.000 0.935 221 L CA -0.537 54.127 54.840 -0.292 0.000 0.891 221 L CB 1.620 43.549 42.059 -0.217 0.000 1.318 221 L HN 0.793 nan 8.230 nan 0.000 0.409 222 I N 4.848 125.445 120.570 0.045 0.000 2.420 222 I HA 0.283 4.455 4.170 0.002 0.000 0.282 222 I C -0.517 175.766 176.117 0.277 0.000 1.019 222 I CA -0.416 60.998 61.300 0.190 0.000 1.130 222 I CB 1.604 39.766 38.000 0.270 0.000 1.262 222 I HN 0.521 nan 8.210 nan 0.000 0.454 223 C N 7.520 126.972 119.300 0.254 0.000 2.295 223 C HA 0.619 5.080 4.460 0.002 0.000 0.331 223 C C -0.164 174.993 174.990 0.279 0.000 1.280 223 C CA -0.215 58.970 59.018 0.278 0.000 1.746 223 C CB -0.243 27.590 27.740 0.157 0.000 2.328 223 C HN 0.799 nan 8.230 nan 0.000 0.521 224 K N 3.623 124.200 120.400 0.296 0.000 2.512 224 K HA 0.587 4.908 4.320 0.002 0.000 0.263 224 K C -0.098 176.553 176.600 0.084 0.000 0.966 224 K CA -0.541 55.833 56.287 0.145 0.000 0.851 224 K CB 1.892 34.406 32.500 0.024 0.000 1.395 224 K HN 0.802 nan 8.250 nan 0.000 0.440 225 G N 0.375 109.175 108.800 -0.001 0.000 2.467 225 G HA2 0.407 4.368 3.960 0.002 0.000 0.257 225 G HA3 0.407 4.368 3.960 0.002 0.000 0.257 225 G C -0.631 174.114 174.900 -0.258 0.000 1.227 225 G CA -0.410 44.584 45.100 -0.176 0.000 0.835 225 G HN 0.210 nan 8.290 nan 0.000 0.556 226 V N 2.830 122.548 119.914 -0.327 0.000 2.357 226 V HA 0.168 4.289 4.120 0.002 0.000 0.284 226 V C 0.529 176.521 176.094 -0.169 0.000 1.018 226 V CA -0.915 61.256 62.300 -0.215 0.000 0.841 226 V CB 1.287 33.016 31.823 -0.157 0.000 0.991 226 V HN 0.745 nan 8.190 nan 0.000 0.437 227 N N 3.083 121.720 118.700 -0.104 0.000 2.250 227 N HA 0.005 4.746 4.740 0.002 0.000 0.181 227 N C 0.503 176.010 175.510 -0.006 0.000 1.017 227 N CA 0.901 53.914 53.050 -0.062 0.000 0.866 227 N CB 0.279 38.740 38.487 -0.043 0.000 0.985 227 N HN 0.575 nan 8.380 nan 0.000 0.429 228 K N 1.318 121.749 120.400 0.051 0.000 2.499 228 K HA 0.184 4.506 4.320 0.002 0.000 0.215 228 K C 0.087 176.708 176.600 0.035 0.000 1.041 228 K CA -0.151 56.183 56.287 0.078 0.000 1.031 228 K CB 1.261 33.873 32.500 0.185 0.000 1.479 228 K HN -0.022 nan 8.250 nan 0.000 0.518 229 E N 0.591 120.830 120.200 0.066 0.000 2.033 229 E HA -0.281 4.070 4.350 0.002 0.000 0.199 229 E C 1.413 178.109 176.600 0.160 0.000 1.011 229 E CA 1.625 58.128 56.400 0.172 0.000 0.815 229 E CB -0.292 29.503 29.700 0.157 0.000 0.755 229 E HN 0.529 nan 8.360 nan 0.000 0.451 230 Y N 1.274 121.569 120.300 -0.008 0.000 2.097 230 Y HA -0.201 4.350 4.550 0.002 0.000 0.282 230 Y C 1.935 177.728 175.900 -0.179 0.000 1.152 230 Y CA 1.567 59.633 58.100 -0.057 0.000 1.136 230 Y CB -0.376 38.053 38.460 -0.051 0.000 0.975 230 Y HN -0.033 nan 8.280 nan 0.000 0.498 231 L N -0.712 120.323 121.223 -0.314 0.000 2.042 231 L HA -0.280 4.062 4.340 0.002 0.000 0.210 231 L C 2.525 178.700 176.870 -1.159 0.000 1.076 231 L CA 1.798 56.237 54.840 -0.669 0.000 0.749 231 L CB -0.649 41.120 42.059 -0.483 0.000 0.893 231 L HN 0.380 nan 8.230 nan 0.000 0.432 232 M N -0.516 118.485 119.600 -0.999 0.000 2.067 232 M HA -0.278 4.203 4.480 0.002 0.000 0.260 232 M C 2.266 178.149 176.300 -0.695 0.000 1.069 232 M CA 1.905 56.704 55.300 -0.835 0.000 1.117 232 M CB -0.713 31.741 32.600 -0.243 0.000 1.334 232 M HN 0.199 nan 8.290 nan 0.000 0.407 233 Y N -0.307 119.494 120.300 -0.831 0.000 2.293 233 Y HA -0.103 4.448 4.550 0.002 0.000 0.291 233 Y C 2.543 178.042 175.900 -0.667 0.000 1.137 233 Y CA 1.863 59.351 58.100 -1.019 0.000 1.202 233 Y CB -0.646 37.098 38.460 -1.194 0.000 0.990 233 Y HN 0.434 nan 8.280 nan 0.000 0.537 234 S N 0.071 115.303 115.700 -0.780 0.000 2.355 234 S HA -0.183 4.288 4.470 0.002 0.000 0.222 234 S C 2.327 176.604 174.600 -0.538 0.000 1.031 234 S CA 1.336 59.115 58.200 -0.701 0.000 0.993 234 S CB -0.884 61.843 63.200 -0.787 0.000 0.859 234 S HN 0.626 nan 8.310 nan 0.000 0.453 235 A N 1.515 124.027 122.820 -0.514 0.000 1.908 235 A HA 0.029 4.350 4.320 0.002 0.000 0.218 235 A C 2.127 179.560 177.584 -0.251 0.000 1.181 235 A CA 1.514 53.389 52.037 -0.270 0.000 0.627 235 A CB -0.899 17.988 19.000 -0.188 0.000 0.818 235 A HN 0.602 nan 8.150 nan 0.000 0.445 236 L N 0.180 121.055 121.223 -0.580 0.000 2.633 236 L HA -0.067 4.274 4.340 0.002 0.000 0.235 236 L C 1.966 178.662 176.870 -0.290 0.000 1.163 236 L CA 1.318 55.743 54.840 -0.692 0.000 0.859 236 L CB -0.398 40.876 42.059 -1.307 0.000 0.973 236 L HN 0.653 nan 8.230 nan 0.000 0.451 237 T N -3.947 110.434 114.554 -0.288 0.000 3.174 237 T HA 0.269 4.620 4.350 0.002 0.000 0.269 237 T C 0.581 175.249 174.700 -0.053 0.000 1.017 237 T CA -0.503 61.511 62.100 -0.143 0.000 0.899 237 T CB 0.177 68.871 68.868 -0.290 0.000 1.077 237 T HN 0.130 nan 8.240 nan 0.000 0.552 238 R N 0.900 121.405 120.500 0.008 0.000 2.807 238 R HA 0.495 4.836 4.340 0.002 0.000 0.276 238 R C -1.315 174.997 176.300 0.020 0.000 0.979 238 R CA -0.970 55.138 56.100 0.012 0.000 0.928 238 R CB 1.200 31.502 30.300 0.003 0.000 1.191 238 R HN 0.178 nan 8.270 nan 0.000 0.471 239 D N 1.992 122.366 120.400 -0.042 0.000 2.533 239 D HA -0.021 4.620 4.640 0.002 0.000 0.236 239 D C -1.337 174.859 176.300 -0.172 0.000 1.137 239 D CA -0.834 53.094 54.000 -0.120 0.000 0.867 239 D CB 0.994 41.743 40.800 -0.086 0.000 1.170 239 D HN 0.200 nan 8.370 nan 0.000 0.474 240 P HA -0.045 nan 4.420 nan 0.000 0.216 240 P C -0.066 176.878 177.300 -0.593 0.000 1.153 240 P CA 0.776 63.494 63.100 -0.636 0.000 0.848 240 P CB -0.006 31.080 31.700 -1.023 0.000 0.787 241 F N 0.489 120.352 119.950 -0.145 0.000 2.485 241 F HA 0.297 4.825 4.527 0.002 0.000 0.327 241 F C 1.305 177.067 175.800 -0.063 0.000 1.203 241 F CA 0.040 57.978 58.000 -0.103 0.000 1.295 241 F CB -0.061 38.886 39.000 -0.087 0.000 1.191 241 F HN -0.099 nan 8.300 nan 0.000 0.588 242 S N -1.156 114.666 115.700 0.203 0.000 2.567 242 S HA 0.619 5.090 4.470 0.002 0.000 0.270 242 S C -1.378 173.306 174.600 0.140 0.000 1.152 242 S CA -1.230 57.040 58.200 0.116 0.000 0.835 242 S CB 0.932 64.154 63.200 0.037 0.000 1.115 242 S HN 0.409 nan 8.310 nan 0.000 0.459 243 V N 1.863 121.805 119.914 0.047 0.000 2.686 243 V HA 0.437 4.558 4.120 0.002 0.000 0.295 243 V C 0.649 176.695 176.094 -0.080 0.000 1.057 243 V CA -0.418 61.819 62.300 -0.106 0.000 1.012 243 V CB 1.070 32.824 31.823 -0.116 0.000 1.006 243 V HN 0.955 nan 8.190 nan 0.000 0.477 244 I N 1.329 121.817 120.570 -0.136 0.000 3.565 244 I HA 0.243 4.414 4.170 0.002 0.000 0.287 244 I C 0.577 176.605 176.117 -0.149 0.000 1.193 244 I CA 0.391 61.624 61.300 -0.111 0.000 1.402 244 I CB 0.590 38.524 38.000 -0.111 0.000 1.284 244 I HN 0.836 nan 8.210 nan 0.000 0.454 245 E N 1.992 122.057 120.200 -0.224 0.000 2.451 245 E HA 0.318 4.670 4.350 0.002 0.000 0.295 245 E C -1.561 174.930 176.600 -0.181 0.000 0.966 245 E CA -0.783 55.481 56.400 -0.227 0.000 0.808 245 E CB 1.659 31.130 29.700 -0.382 0.000 1.242 245 E HN 0.250 nan 8.360 nan 0.000 0.412 246 E N 1.312 121.532 120.200 0.032 0.000 2.392 246 E HA 0.386 4.737 4.350 0.002 0.000 0.269 246 E C 0.005 176.717 176.600 0.187 0.000 0.924 246 E CA -0.801 55.683 56.400 0.140 0.000 0.784 246 E CB 1.741 31.593 29.700 0.253 0.000 1.292 246 E HN 0.468 nan 8.360 nan 0.000 0.447 247 S N 1.425 117.146 115.700 0.036 0.000 2.603 247 S HA 0.125 4.596 4.470 0.002 0.000 0.220 247 S C 0.465 175.170 174.600 0.175 0.000 0.967 247 S CA -0.191 58.044 58.200 0.057 0.000 0.920 247 S CB -0.226 62.911 63.200 -0.105 0.000 0.773 247 S HN 0.452 nan 8.310 nan 0.000 0.529 248 L N 2.772 124.194 121.223 0.331 0.000 2.406 248 L HA 0.471 4.813 4.340 0.002 0.000 0.272 248 L C -2.596 174.416 176.870 0.237 0.000 0.980 248 L CA -2.591 52.432 54.840 0.305 0.000 0.831 248 L CB 2.444 44.730 42.059 0.379 0.000 1.253 248 L HN -0.014 nan 8.230 nan 0.000 0.406 249 P HA 0.039 nan 4.420 nan 0.000 0.261 249 P C 0.740 178.105 177.300 0.108 0.000 1.203 249 P CA 0.925 64.094 63.100 0.116 0.000 0.767 249 P CB 0.935 32.683 31.700 0.081 0.000 0.785 250 G N 2.795 111.669 108.800 0.123 0.000 2.234 250 G HA2 -0.120 3.841 3.960 0.002 0.000 0.235 250 G HA3 -0.120 3.841 3.960 0.002 0.000 0.235 250 G C 0.727 175.708 174.900 0.135 0.000 0.997 250 G CA 0.181 45.346 45.100 0.109 0.000 0.623 250 G HN 0.896 nan 8.290 nan 0.000 0.514 251 G N -0.071 108.820 108.800 0.150 0.000 2.601 251 G HA2 -0.198 3.763 3.960 0.002 0.000 0.306 251 G HA3 -0.198 3.763 3.960 0.002 0.000 0.306 251 G C 0.355 175.055 174.900 -0.332 0.000 1.172 251 G CA 1.083 46.186 45.100 0.004 0.000 0.966 251 G HN 1.513 nan 8.290 nan 0.000 0.542 252 L N 0.000 121.061 121.223 -0.271 0.000 2.949 252 L HA 0.000 4.341 4.340 0.002 0.000 0.249 252 L CA 0.000 54.730 54.840 -0.182 0.000 0.813 252 L CB 0.000 41.857 42.059 -0.336 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502