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 3f21_1_B DATA FIRST_RESID 137 DATA SEQUENCE QDQEQRILKF LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ DATA SEQUENCE KEAGTPPLWK IAV 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 137 Q HA 0.000 nan 4.340 nan 0.000 0.214 137 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 137 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 137 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 138 D N -0.340 120.056 120.400 -0.007 0.000 2.162 138 D HA -0.172 4.462 4.640 -0.010 0.000 0.203 138 D C 1.668 177.962 176.300 -0.009 0.000 0.967 138 D CA 1.047 55.044 54.000 -0.005 0.000 0.840 138 D CB 0.416 41.213 40.800 -0.005 0.000 0.972 138 D HN 0.081 nan 8.370 nan 0.000 0.482 139 Q N 0.380 120.171 119.800 -0.015 0.000 2.061 139 Q HA -0.240 4.093 4.340 -0.010 0.000 0.204 139 Q C 2.142 178.126 176.000 -0.026 0.000 0.984 139 Q CA 1.591 57.380 55.803 -0.025 0.000 0.846 139 Q CB -0.359 28.361 28.738 -0.031 0.000 0.902 139 Q HN 0.644 nan 8.270 nan 0.000 0.421 140 E N 0.440 120.627 120.200 -0.022 0.000 2.058 140 E HA -0.271 4.073 4.350 -0.010 0.000 0.194 140 E C 2.039 178.634 176.600 -0.009 0.000 0.997 140 E CA 1.411 57.798 56.400 -0.021 0.000 0.801 140 E CB 0.121 29.813 29.700 -0.014 0.000 0.746 140 E HN 0.155 nan 8.360 nan 0.000 0.450 141 Q N 1.400 121.199 119.800 -0.001 0.000 1.985 141 Q HA -0.249 4.085 4.340 -0.010 0.000 0.207 141 Q C 2.182 178.193 176.000 0.019 0.000 0.996 141 Q CA 2.514 58.322 55.803 0.009 0.000 0.851 141 Q CB -0.542 28.201 28.738 0.008 0.000 0.921 141 Q HN 0.239 nan 8.270 nan 0.000 0.418 142 R N -0.347 120.162 120.500 0.015 0.000 2.140 142 R HA -0.207 4.127 4.340 -0.010 0.000 0.250 142 R C 2.261 178.591 176.300 0.051 0.000 1.150 142 R CA 2.134 58.252 56.100 0.029 0.000 0.966 142 R CB -0.552 29.752 30.300 0.007 0.000 0.869 142 R HN 0.510 nan 8.270 nan 0.000 0.445 143 I N 0.396 120.975 120.570 0.014 0.000 2.286 143 I HA -0.261 3.903 4.170 -0.010 0.000 0.245 143 I C 2.469 178.630 176.117 0.073 0.000 1.104 143 I CA 0.813 62.120 61.300 0.011 0.000 1.397 143 I CB -0.263 37.701 38.000 -0.060 0.000 1.072 143 I HN 0.273 nan 8.210 nan 0.000 0.417 144 L N 0.886 122.135 121.223 0.044 0.000 1.989 144 L HA -0.284 4.049 4.340 -0.010 0.000 0.211 144 L C 2.727 179.639 176.870 0.070 0.000 1.071 144 L CA 1.717 56.586 54.840 0.049 0.000 0.749 144 L CB -0.355 41.720 42.059 0.028 0.000 0.890 144 L HN 0.229 nan 8.230 nan 0.000 0.431 145 K N -0.457 119.985 120.400 0.071 0.000 1.978 145 K HA -0.289 4.025 4.320 -0.010 0.000 0.214 145 K C 2.145 178.790 176.600 0.076 0.000 1.049 145 K CA 2.125 58.447 56.287 0.059 0.000 0.939 145 K CB -0.454 32.078 32.500 0.054 0.000 0.721 145 K HN 0.107 nan 8.250 nan 0.000 0.441 146 F N 1.869 121.814 119.950 -0.007 0.000 2.135 146 F HA -0.289 4.235 4.527 -0.005 0.000 0.300 146 F C 1.706 177.507 175.800 0.001 0.000 1.074 146 F CA 1.671 59.669 58.000 -0.004 0.000 1.262 146 F CB -0.189 38.805 39.000 -0.010 0.000 1.013 146 F HN 0.073 nan 8.300 nan 0.000 0.489 147 L N 0.027 121.379 121.223 0.215 0.000 2.156 147 L HA -0.144 4.189 4.340 -0.010 0.000 0.208 147 L C 2.459 179.339 176.870 0.016 0.000 1.095 147 L CA 1.501 56.425 54.840 0.139 0.000 0.770 147 L CB -0.758 41.397 42.059 0.160 0.000 0.914 147 L HN 0.287 nan 8.230 nan 0.000 0.439 148 E N 0.030 120.232 120.200 0.002 0.000 2.285 148 E HA -0.222 4.121 4.350 -0.010 0.000 0.194 148 E C 1.291 177.856 176.600 -0.058 0.000 0.997 148 E CA 0.555 56.946 56.400 -0.015 0.000 0.845 148 E CB -0.159 29.540 29.700 -0.002 0.000 0.782 148 E HN 0.436 nan 8.360 nan 0.000 0.491 149 E N 0.862 120.993 120.200 -0.114 0.000 2.365 149 E HA 0.152 4.495 4.350 -0.010 0.000 0.188 149 E C -0.381 176.083 176.600 -0.225 0.000 1.102 149 E CA -0.169 56.130 56.400 -0.168 0.000 0.927 149 E CB 0.144 29.714 29.700 -0.218 0.000 1.073 149 E HN 0.203 nan 8.360 nan 0.000 0.467 150 L N -0.103 121.021 121.223 -0.166 0.000 2.331 150 L HA 0.457 4.791 4.340 -0.010 0.000 0.275 150 L C 0.848 177.676 176.870 -0.070 0.000 1.022 150 L CA -1.165 53.592 54.840 -0.138 0.000 0.812 150 L CB 1.570 43.577 42.059 -0.086 0.000 1.257 150 L HN 0.071 nan 8.230 nan 0.000 0.435 151 G N 1.080 109.847 108.800 -0.055 0.000 2.368 151 G HA2 -0.031 3.923 3.960 -0.010 0.000 0.233 151 G HA3 -0.031 3.923 3.960 -0.010 0.000 0.233 151 G C 0.872 175.762 174.900 -0.018 0.000 1.267 151 G CA -0.382 44.699 45.100 -0.032 0.000 0.873 151 G HN 0.822 nan 8.290 nan 0.000 0.539 152 E N 2.403 122.593 120.200 -0.015 0.000 2.242 152 E HA -0.268 4.076 4.350 -0.010 0.000 0.247 152 E C 2.125 178.722 176.600 -0.003 0.000 1.056 152 E CA 2.126 58.520 56.400 -0.009 0.000 0.999 152 E CB -1.021 28.674 29.700 -0.008 0.000 0.891 152 E HN 0.647 nan 8.360 nan 0.000 0.512 153 G N 1.095 109.894 108.800 -0.002 0.000 3.502 153 G HA2 0.130 4.084 3.960 -0.010 0.000 0.267 153 G HA3 0.130 4.084 3.960 -0.010 0.000 0.267 153 G C -0.078 174.826 174.900 0.006 0.000 1.090 153 G CA -0.427 44.674 45.100 0.001 0.000 0.795 153 G HN 0.020 nan 8.290 nan 0.000 0.535 154 K N 1.028 121.434 120.400 0.010 0.000 2.258 154 K HA 0.608 4.922 4.320 -0.010 0.000 0.284 154 K C -0.170 176.453 176.600 0.038 0.000 1.051 154 K CA -0.251 56.048 56.287 0.020 0.000 0.923 154 K CB 1.947 34.458 32.500 0.018 0.000 1.046 154 K HN 0.107 nan 8.250 nan 0.000 0.474 155 A N 2.288 125.134 122.820 0.044 0.000 2.337 155 A HA 0.509 4.823 4.320 -0.010 0.000 0.329 155 A C -0.157 177.486 177.584 0.098 0.000 1.146 155 A CA -0.506 51.572 52.037 0.068 0.000 0.800 155 A CB 1.656 20.674 19.000 0.030 0.000 1.220 155 A HN 0.674 nan 8.150 nan 0.000 0.472 156 T N -0.220 114.430 114.554 0.159 0.000 2.804 156 T HA 0.812 5.156 4.350 -0.010 0.000 0.272 156 T C 0.109 174.953 174.700 0.240 0.000 0.986 156 T CA 0.355 62.563 62.100 0.181 0.000 0.999 156 T CB 1.317 70.311 68.868 0.210 0.000 1.307 156 T HN 1.347 nan 8.240 nan 0.000 0.586 157 T N -1.229 113.458 114.554 0.221 0.000 2.906 157 T HA 0.719 5.063 4.350 -0.010 0.000 0.295 157 T C 1.277 176.092 174.700 0.192 0.000 1.075 157 T CA -0.228 62.035 62.100 0.272 0.000 1.005 157 T CB 1.231 70.214 68.868 0.192 0.000 1.136 157 T HN 0.686 nan 8.240 nan 0.000 0.498 158 A N 0.558 123.489 122.820 0.186 0.000 1.933 158 A HA -0.130 4.184 4.320 -0.010 0.000 0.218 158 A C 2.172 179.792 177.584 0.060 0.000 1.175 158 A CA 1.847 53.905 52.037 0.034 0.000 0.628 158 A CB -1.416 17.611 19.000 0.046 0.000 0.814 158 A HN 1.054 nan 8.150 nan 0.000 0.444 159 H N 0.292 119.383 119.070 0.034 0.000 2.267 159 H HA -0.154 4.399 4.556 -0.005 0.000 0.297 159 H C 1.544 176.870 175.328 -0.003 0.000 1.080 159 H CA 2.096 58.154 56.048 0.018 0.000 1.278 159 H CB -0.310 29.473 29.762 0.036 0.000 1.365 159 H HN 0.388 nan 8.280 nan 0.000 0.489 160 D N 0.452 121.008 120.400 0.259 0.000 2.104 160 D HA -0.139 4.495 4.640 -0.010 0.000 0.194 160 D C 2.516 178.824 176.300 0.014 0.000 0.994 160 D CA 0.591 54.684 54.000 0.155 0.000 0.830 160 D CB -0.246 40.634 40.800 0.133 0.000 0.959 160 D HN 0.234 nan 8.370 nan 0.000 0.452 161 L N 0.688 121.885 121.223 -0.043 0.000 2.127 161 L HA -0.128 4.205 4.340 -0.010 0.000 0.211 161 L C 2.488 179.229 176.870 -0.216 0.000 1.089 161 L CA 1.172 55.888 54.840 -0.207 0.000 0.757 161 L CB -1.064 40.869 42.059 -0.211 0.000 0.899 161 L HN -0.065 nan 8.230 nan 0.000 0.434 162 S N -0.823 114.789 115.700 -0.147 0.000 2.356 162 S HA -0.127 4.337 4.470 -0.010 0.000 0.223 162 S C 2.078 176.592 174.600 -0.144 0.000 1.032 162 S CA 1.315 59.421 58.200 -0.157 0.000 1.005 162 S CB -0.493 62.600 63.200 -0.177 0.000 0.867 162 S HN 0.520 nan 8.310 nan 0.000 0.449 163 G N 1.310 110.039 108.800 -0.118 0.000 2.404 163 G HA2 -0.125 3.829 3.960 -0.010 0.000 0.215 163 G HA3 -0.125 3.829 3.960 -0.010 0.000 0.215 163 G C 1.523 176.383 174.900 -0.067 0.000 1.174 163 G CA 0.444 45.499 45.100 -0.075 0.000 0.780 163 G HN 0.408 nan 8.290 nan 0.000 0.537 164 K N -0.130 120.219 120.400 -0.084 0.000 2.442 164 K HA 0.150 4.464 4.320 -0.010 0.000 0.198 164 K C 1.727 178.223 176.600 -0.172 0.000 1.042 164 K CA 0.480 56.711 56.287 -0.094 0.000 0.958 164 K CB 0.008 32.447 32.500 -0.103 0.000 0.766 164 K HN 0.360 nan 8.250 nan 0.000 0.474 165 L N -1.013 120.087 121.223 -0.206 0.000 2.966 165 L HA 0.194 4.527 4.340 -0.010 0.000 0.262 165 L C 0.619 177.417 176.870 -0.119 0.000 1.165 165 L CA -0.080 54.642 54.840 -0.197 0.000 0.978 165 L CB 0.582 42.470 42.059 -0.285 0.000 1.337 165 L HN 0.114 nan 8.230 nan 0.000 0.563 166 G N 2.017 110.757 108.800 -0.099 0.000 2.372 166 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.297 166 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.297 166 G C -0.045 174.809 174.900 -0.077 0.000 1.005 166 G CA 0.769 45.825 45.100 -0.074 0.000 1.173 166 G HN 0.291 nan 8.290 nan 0.000 0.511 167 T N 0.424 114.921 114.554 -0.095 0.000 2.956 167 T HA 0.542 4.886 4.350 -0.010 0.000 0.312 167 T C -2.810 171.834 174.700 -0.092 0.000 1.151 167 T CA -0.947 61.100 62.100 -0.088 0.000 1.024 167 T CB 2.899 71.708 68.868 -0.099 0.000 1.140 167 T HN 0.021 nan 8.240 nan 0.000 0.473 168 P HA 0.153 nan 4.420 nan 0.000 0.265 168 P C 0.647 177.899 177.300 -0.079 0.000 1.193 168 P CA -0.190 62.866 63.100 -0.073 0.000 0.765 168 P CB 0.633 32.300 31.700 -0.056 0.000 0.823 169 K N 3.527 123.878 120.400 -0.082 0.000 2.360 169 K HA -0.214 4.100 4.320 -0.010 0.000 0.201 169 K C 1.669 178.242 176.600 -0.046 0.000 1.046 169 K CA 1.358 57.603 56.287 -0.070 0.000 0.940 169 K CB 0.004 32.467 32.500 -0.061 0.000 0.748 169 K HN 0.266 nan 8.250 nan 0.000 0.465 170 K N 0.752 121.126 120.400 -0.042 0.000 2.001 170 K HA -0.161 4.153 4.320 -0.010 0.000 0.208 170 K C 1.664 178.240 176.600 -0.039 0.000 1.048 170 K CA 1.794 58.062 56.287 -0.032 0.000 0.932 170 K CB 0.076 32.557 32.500 -0.031 0.000 0.715 170 K HN 0.216 nan 8.250 nan 0.000 0.437 171 E N 0.566 120.736 120.200 -0.050 0.000 2.072 171 E HA -0.168 4.176 4.350 -0.010 0.000 0.191 171 E C 2.048 178.603 176.600 -0.075 0.000 0.985 171 E CA 0.834 57.201 56.400 -0.055 0.000 0.801 171 E CB -0.014 29.653 29.700 -0.055 0.000 0.750 171 E HN 0.234 nan 8.360 nan 0.000 0.452 172 I N 2.053 122.566 120.570 -0.096 0.000 2.091 172 I HA -0.311 3.853 4.170 -0.010 0.000 0.239 172 I C 2.016 178.031 176.117 -0.171 0.000 1.061 172 I CA 1.439 62.653 61.300 -0.143 0.000 1.317 172 I CB -1.235 36.673 38.000 -0.153 0.000 1.031 172 I HN 0.168 nan 8.210 nan 0.000 0.401 173 N N 0.618 119.254 118.700 -0.106 0.000 2.120 173 N HA -0.223 4.511 4.740 -0.010 0.000 0.188 173 N C 1.928 177.464 175.510 0.042 0.000 1.024 173 N CA 1.162 54.197 53.050 -0.024 0.000 0.852 173 N CB -0.394 38.163 38.487 0.117 0.000 1.003 173 N HN 0.265 nan 8.380 nan 0.000 0.424 174 R N 1.309 121.807 120.500 -0.003 0.000 2.103 174 R HA -0.052 4.282 4.340 -0.010 0.000 0.242 174 R C 1.892 178.189 176.300 -0.004 0.000 1.142 174 R CA 1.286 57.389 56.100 0.004 0.000 0.960 174 R CB -0.816 29.472 30.300 -0.020 0.000 0.858 174 R HN 0.026 nan 8.270 nan 0.000 0.439 175 V N 0.601 120.477 119.914 -0.064 0.000 2.323 175 V HA -0.162 3.952 4.120 -0.010 0.000 0.244 175 V C 2.415 178.417 176.094 -0.153 0.000 1.041 175 V CA 1.792 64.039 62.300 -0.088 0.000 1.025 175 V CB -0.475 31.285 31.823 -0.106 0.000 0.656 175 V HN 0.283 nan 8.190 nan 0.000 0.451 176 L N -1.216 119.806 121.223 -0.336 0.000 1.990 176 L HA -0.265 4.069 4.340 -0.010 0.000 0.213 176 L C 2.556 179.119 176.870 -0.512 0.000 1.072 176 L CA 2.126 56.527 54.840 -0.731 0.000 0.755 176 L CB -0.795 40.296 42.059 -1.613 0.000 0.889 176 L HN 0.315 nan 8.230 nan 0.000 0.432 177 Y N -0.818 119.342 120.300 -0.234 0.000 2.293 177 Y HA -0.233 4.310 4.550 -0.012 0.000 0.291 177 Y C 3.045 178.985 175.900 0.068 0.000 1.137 177 Y CA 1.601 59.753 58.100 0.088 0.000 1.202 177 Y CB -0.417 38.112 38.460 0.116 0.000 0.990 177 Y HN 0.136 nan 8.280 nan 0.000 0.537 178 S N -0.010 115.769 115.700 0.133 0.000 2.345 178 S HA -0.162 4.301 4.470 -0.010 0.000 0.220 178 S C 2.035 176.674 174.600 0.065 0.000 1.031 178 S CA 1.203 59.454 58.200 0.085 0.000 0.996 178 S CB -0.551 62.674 63.200 0.042 0.000 0.882 178 S HN 0.430 nan 8.310 nan 0.000 0.445 179 L N 1.115 122.355 121.223 0.028 0.000 2.127 179 L HA -0.103 4.231 4.340 -0.010 0.000 0.211 179 L C 2.855 179.773 176.870 0.080 0.000 1.089 179 L CA 1.156 56.017 54.840 0.035 0.000 0.757 179 L CB -0.626 41.436 42.059 0.004 0.000 0.899 179 L HN 0.424 nan 8.230 nan 0.000 0.434 180 A N -0.089 122.810 122.820 0.131 0.000 1.898 180 A HA -0.234 4.079 4.320 -0.010 0.000 0.216 180 A C 2.392 180.046 177.584 0.117 0.000 1.181 180 A CA 1.768 53.909 52.037 0.174 0.000 0.620 180 A CB -0.356 18.822 19.000 0.296 0.000 0.819 180 A HN 0.289 nan 8.150 nan 0.000 0.442 181 K N -0.067 120.406 120.400 0.120 0.000 2.097 181 K HA -0.071 4.243 4.320 -0.010 0.000 0.205 181 K C 1.558 178.198 176.600 0.066 0.000 1.050 181 K CA 1.342 57.686 56.287 0.094 0.000 0.938 181 K CB -0.105 32.456 32.500 0.102 0.000 0.718 181 K HN 0.382 nan 8.250 nan 0.000 0.442 182 K N -0.606 119.831 120.400 0.062 0.000 2.555 182 K HA 0.003 4.316 4.320 -0.010 0.000 0.193 182 K C 0.759 177.384 176.600 0.042 0.000 1.032 182 K CA 0.592 56.906 56.287 0.045 0.000 1.004 182 K CB 0.213 32.736 32.500 0.038 0.000 0.804 182 K HN 0.460 nan 8.250 nan 0.000 0.496 183 G N 1.892 110.722 108.800 0.050 0.000 2.155 183 G HA2 -0.335 3.619 3.960 -0.010 0.000 0.257 183 G HA3 -0.335 3.619 3.960 -0.010 0.000 0.257 183 G C 0.678 175.604 174.900 0.043 0.000 0.983 183 G CA 0.725 45.851 45.100 0.043 0.000 0.676 183 G HN 0.368 nan 8.290 nan 0.000 0.528 184 K N -0.937 119.493 120.400 0.049 0.000 2.400 184 K HA 0.434 4.748 4.320 -0.010 0.000 0.194 184 K C 0.983 177.620 176.600 0.063 0.000 1.033 184 K CA 0.452 56.767 56.287 0.047 0.000 1.021 184 K CB 0.347 32.870 32.500 0.039 0.000 0.808 184 K HN 0.442 nan 8.250 nan 0.000 0.505 185 L N 0.377 121.653 121.223 0.089 0.000 2.341 185 L HA 0.308 4.642 4.340 -0.010 0.000 0.254 185 L C -1.197 175.742 176.870 0.116 0.000 1.040 185 L CA -1.200 53.718 54.840 0.130 0.000 0.837 185 L CB 2.327 44.512 42.059 0.211 0.000 1.425 185 L HN -0.030 nan 8.230 nan 0.000 0.414 186 Q N 0.749 120.605 119.800 0.094 0.000 2.372 186 Q HA 0.582 4.916 4.340 -0.010 0.000 0.273 186 Q C -1.484 174.415 176.000 -0.168 0.000 1.078 186 Q CA -1.002 54.791 55.803 -0.017 0.000 0.806 186 Q CB 3.086 31.806 28.738 -0.030 0.000 1.332 186 Q HN 0.392 nan 8.270 nan 0.000 0.435 187 K N 1.575 121.757 120.400 -0.364 0.000 2.270 187 K HA 0.426 4.739 4.320 -0.010 0.000 0.255 187 K C -1.293 175.038 176.600 -0.450 0.000 0.936 187 K CA -0.217 55.620 56.287 -0.750 0.000 0.809 187 K CB 2.023 33.770 32.500 -1.254 0.000 1.131 187 K HN 0.835 nan 8.250 nan 0.000 0.427 188 E N 2.553 122.497 120.200 -0.427 0.000 2.437 188 E HA 0.689 5.033 4.350 -0.010 0.000 0.253 188 E C -1.101 175.364 176.600 -0.225 0.000 0.905 188 E CA -0.162 56.089 56.400 -0.249 0.000 0.871 188 E CB 1.473 31.072 29.700 -0.169 0.000 1.649 188 E HN 0.845 nan 8.360 nan 0.000 0.422 189 A N -1.459 121.278 122.820 -0.138 0.000 6.219 189 A HA -0.047 4.267 4.320 -0.010 0.000 0.263 189 A C 0.779 178.312 177.584 -0.086 0.000 2.100 189 A CA 1.246 53.224 52.037 -0.098 0.000 0.709 189 A CB -1.897 17.046 19.000 -0.094 0.000 1.081 189 A HN 1.046 nan 8.150 nan 0.000 0.372 190 G N -3.631 105.138 108.800 -0.052 0.000 2.652 190 G HA2 0.493 4.447 3.960 -0.010 0.000 0.187 190 G HA3 0.493 4.447 3.960 -0.010 0.000 0.187 190 G C 0.251 175.152 174.900 0.002 0.000 1.219 190 G CA 1.205 46.290 45.100 -0.025 0.000 0.667 190 G HN 1.601 nan 8.290 nan 0.000 0.781 191 T N 3.446 118.003 114.554 0.005 0.000 3.060 191 T HA 0.553 4.897 4.350 -0.010 0.000 0.367 191 T C -1.757 172.952 174.700 0.016 0.000 1.229 191 T CA -0.753 61.359 62.100 0.020 0.000 1.104 191 T CB 1.873 70.751 68.868 0.017 0.000 1.083 191 T HN 0.337 nan 8.240 nan 0.000 0.524 192 P HA 0.673 nan 4.420 nan 0.000 0.332 192 P C -3.122 174.193 177.300 0.025 0.000 1.298 192 P CA -1.765 61.371 63.100 0.059 0.000 0.755 192 P CB 0.231 31.988 31.700 0.097 0.000 1.465 193 P HA 0.446 nan 4.420 nan 0.000 0.293 193 P C -0.884 176.292 177.300 -0.206 0.000 1.291 193 P CA -0.364 62.646 63.100 -0.150 0.000 0.867 193 P CB 1.007 32.590 31.700 -0.195 0.000 1.074 194 L N 2.752 123.760 121.223 -0.358 0.000 2.307 194 L HA 0.499 4.833 4.340 -0.010 0.000 0.284 194 L C -0.835 175.789 176.870 -0.410 0.000 1.023 194 L CA -0.406 54.303 54.840 -0.218 0.000 0.810 194 L CB 0.909 42.903 42.059 -0.109 0.000 1.231 194 L HN 0.354 nan 8.230 nan 0.000 0.423 195 W N 4.019 125.306 121.300 -0.022 0.000 2.529 195 W HA 0.637 5.292 4.660 -0.008 0.000 0.321 195 W C -0.394 176.125 176.519 -0.000 0.000 1.047 195 W CA -0.646 56.681 57.345 -0.029 0.000 1.216 195 W CB 1.489 30.925 29.460 -0.041 0.000 1.357 195 W HN 0.300 nan 8.180 nan 0.000 0.489 196 K N 1.430 121.949 120.400 0.198 0.000 2.556 196 K HA 0.574 4.888 4.320 -0.010 0.000 0.274 196 K C -0.801 175.863 176.600 0.108 0.000 0.966 196 K CA -0.984 55.380 56.287 0.129 0.000 0.865 196 K CB 1.309 33.848 32.500 0.066 0.000 1.444 196 K HN 0.213 nan 8.250 nan 0.000 0.433 197 I N 1.715 122.334 120.570 0.081 0.000 2.880 197 I HA 0.011 4.175 4.170 -0.010 0.000 0.296 197 I C 0.687 176.831 176.117 0.045 0.000 1.220 197 I CA 0.307 61.645 61.300 0.062 0.000 1.435 197 I CB 0.281 38.306 38.000 0.041 0.000 1.339 197 I HN 0.894 nan 8.210 nan 0.000 0.583 198 A N 6.850 129.695 122.820 0.042 0.000 2.354 198 A HA 0.567 4.881 4.320 -0.010 0.000 0.269 198 A C 0.079 177.674 177.584 0.018 0.000 1.109 198 A CA -0.458 51.595 52.037 0.027 0.000 0.800 198 A CB 0.876 19.894 19.000 0.030 0.000 1.045 198 A HN 0.628 nan 8.150 nan 0.000 0.489 199 V N 0.000 119.920 119.914 0.010 0.000 2.409 199 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 199 V CA 0.000 62.304 62.300 0.006 0.000 1.235 199 V CB 0.000 31.824 31.823 0.002 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556