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 3ny5_1_D DATA FIRST_RESID 151 DATA SEQUENCE HXQKPIVRVF LPNKQRTVVP ARCGVTVRDS LKKALXXRGL IPECCAVYRI DATA SEQUENCE XXXXKKPIGW DTDISWLTGE ELHVEVLENV PL 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 151 H HA 0.000 nan 4.556 nan 0.000 0.296 151 H C 0.000 175.321 175.328 -0.011 0.000 0.993 151 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 151 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 154 K N 2.625 122.965 120.400 -0.100 0.000 2.530 154 K HA 0.484 4.804 4.320 -0.000 0.000 0.230 154 K C -2.888 173.518 176.600 -0.325 0.000 1.002 154 K CA -1.662 54.531 56.287 -0.157 0.000 1.014 154 K CB 2.459 34.884 32.500 -0.125 0.000 1.286 154 K HN 0.382 nan 8.250 nan 0.000 0.480 155 P HA 0.178 nan 4.420 nan 0.000 0.281 155 P C -0.654 176.469 177.300 -0.294 0.000 1.252 155 P CA -0.372 62.490 63.100 -0.396 0.000 0.778 155 P CB 0.651 32.280 31.700 -0.118 0.000 0.895 156 I N 0.518 120.888 120.570 -0.333 0.000 3.264 156 I HA 0.734 4.904 4.170 -0.000 0.000 0.315 156 I C -1.123 175.013 176.117 0.031 0.000 1.154 156 I CA -1.368 59.864 61.300 -0.112 0.000 0.962 156 I CB 2.126 40.056 38.000 -0.116 0.000 1.265 156 I HN 0.009 nan 8.210 nan 0.000 0.463 157 V N 1.785 121.714 119.914 0.025 0.000 2.638 157 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 157 V C -0.298 175.799 176.094 0.005 0.000 1.052 157 V CA -0.638 61.691 62.300 0.049 0.000 0.885 157 V CB 1.872 33.724 31.823 0.048 0.000 0.999 157 V HN 0.660 nan 8.190 nan 0.000 0.424 158 R N 2.680 123.180 120.500 0.001 0.000 2.308 158 R HA 0.661 5.001 4.340 -0.000 0.000 0.305 158 R C -1.102 175.111 176.300 -0.145 0.000 1.053 158 R CA -0.372 55.667 56.100 -0.102 0.000 0.957 158 R CB 1.522 31.771 30.300 -0.084 0.000 1.022 158 R HN 0.501 nan 8.270 nan 0.000 0.461 159 V N 5.133 124.892 119.914 -0.258 0.000 2.407 159 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 159 V C -0.634 175.232 176.094 -0.379 0.000 1.018 159 V CA -0.766 61.420 62.300 -0.191 0.000 0.842 159 V CB 1.030 32.815 31.823 -0.063 0.000 0.996 159 V HN 0.552 nan 8.190 nan 0.000 0.426 160 F N 5.185 125.004 119.950 -0.219 0.000 2.438 160 F HA 0.529 5.056 4.527 -0.000 0.000 0.356 160 F C 0.387 176.139 175.800 -0.080 0.000 1.099 160 F CA -0.102 57.760 58.000 -0.230 0.000 1.185 160 F CB 0.732 39.393 39.000 -0.565 0.000 1.115 160 F HN 0.231 nan 8.300 nan 0.000 0.526 161 L N 4.496 125.785 121.223 0.109 0.000 2.332 161 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 161 L C -2.176 174.776 176.870 0.138 0.000 1.016 161 L CA -2.372 52.537 54.840 0.115 0.000 0.809 161 L CB 1.120 43.218 42.059 0.066 0.000 1.280 161 L HN 0.335 nan 8.230 nan 0.000 0.447 162 P HA -0.007 nan 4.420 nan 0.000 0.267 162 P C -0.627 176.726 177.300 0.088 0.000 1.201 162 P CA 0.265 63.431 63.100 0.111 0.000 0.775 162 P CB 0.117 31.877 31.700 0.100 0.000 0.854 163 N N 0.303 119.049 118.700 0.078 0.000 2.754 163 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 163 N C -0.497 175.053 175.510 0.067 0.000 1.093 163 N CA 0.268 53.355 53.050 0.062 0.000 0.699 163 N CB -0.801 37.716 38.487 0.050 0.000 1.016 163 N HN 0.422 nan 8.380 nan 0.000 0.552 164 K N -2.319 118.133 120.400 0.088 0.000 3.209 164 K HA -0.221 4.099 4.320 -0.000 0.000 0.289 164 K C -0.264 176.397 176.600 0.101 0.000 1.191 164 K CA 1.219 57.566 56.287 0.100 0.000 0.851 164 K CB -1.725 30.819 32.500 0.073 0.000 1.242 164 K HN 0.684 nan 8.250 nan 0.000 0.480 165 Q N 0.100 119.955 119.800 0.091 0.000 2.241 165 Q HA 0.622 4.962 4.340 -0.000 0.000 0.262 165 Q C 0.164 176.175 176.000 0.018 0.000 1.014 165 Q CA -0.895 54.938 55.803 0.050 0.000 0.885 165 Q CB 1.808 30.567 28.738 0.035 0.000 1.311 165 Q HN 0.284 nan 8.270 nan 0.000 0.461 166 R N -0.646 119.823 120.500 -0.051 0.000 2.781 166 R HA 0.792 5.132 4.340 -0.000 0.000 0.269 166 R C -1.046 175.170 176.300 -0.139 0.000 1.025 166 R CA -0.882 55.113 56.100 -0.174 0.000 0.914 166 R CB 1.791 31.889 30.300 -0.336 0.000 1.236 166 R HN 0.543 nan 8.270 nan 0.000 0.465 167 T N -0.288 114.158 114.554 -0.179 0.000 2.786 167 T HA 0.456 4.806 4.350 -0.000 0.000 0.316 167 T C -1.750 172.872 174.700 -0.131 0.000 1.503 167 T CA -0.566 61.464 62.100 -0.116 0.000 1.019 167 T CB 1.952 70.784 68.868 -0.060 0.000 1.415 167 T HN 0.297 nan 8.240 nan 0.000 0.496 168 V N 3.187 123.048 119.914 -0.088 0.000 2.555 168 V HA 0.824 4.944 4.120 -0.000 0.000 0.302 168 V C -0.096 175.971 176.094 -0.045 0.000 1.038 168 V CA -0.552 61.705 62.300 -0.072 0.000 0.887 168 V CB 1.589 33.373 31.823 -0.065 0.000 0.991 168 V HN 0.871 nan 8.190 nan 0.000 0.434 169 V N 3.222 123.117 119.914 -0.032 0.000 2.735 169 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 169 V C -2.729 173.350 176.094 -0.025 0.000 1.061 169 V CA -2.473 59.816 62.300 -0.018 0.000 0.913 169 V CB 2.201 34.027 31.823 0.005 0.000 1.005 169 V HN 0.699 nan 8.190 nan 0.000 0.428 170 P HA 0.336 nan 4.420 nan 0.000 0.275 170 P C -0.342 176.939 177.300 -0.031 0.000 1.228 170 P CA -0.094 62.980 63.100 -0.044 0.000 0.786 170 P CB 1.511 33.186 31.700 -0.041 0.000 0.927 171 A N 3.894 126.688 122.820 -0.044 0.000 3.175 171 A HA 0.251 4.571 4.320 -0.000 0.000 0.289 171 A C 0.514 178.071 177.584 -0.046 0.000 1.429 171 A CA -0.560 51.461 52.037 -0.028 0.000 1.155 171 A CB -0.490 18.502 19.000 -0.012 0.000 1.169 171 A HN 0.375 nan 8.150 nan 0.000 0.574 172 R N 0.158 120.635 120.500 -0.039 0.000 2.357 172 R HA 0.280 4.620 4.340 -0.000 0.000 0.296 172 R C -0.384 175.882 176.300 -0.058 0.000 1.052 172 R CA -0.428 55.643 56.100 -0.049 0.000 0.988 172 R CB 0.813 31.093 30.300 -0.034 0.000 1.025 172 R HN 0.617 nan 8.270 nan 0.000 0.469 173 C N 2.003 121.251 119.300 -0.085 0.000 2.611 173 C HA 0.157 4.617 4.460 -0.000 0.000 0.416 173 C C 1.713 176.674 174.990 -0.048 0.000 1.366 173 C CA 1.259 60.215 59.018 -0.103 0.000 1.761 173 C CB -0.486 27.179 27.740 -0.125 0.000 2.619 173 C HN 1.123 nan 8.230 nan 0.000 0.606 174 G N 2.185 110.972 108.800 -0.023 0.000 2.175 174 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 174 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 174 G C -0.182 174.736 174.900 0.029 0.000 0.982 174 G CA 0.175 45.283 45.100 0.014 0.000 0.641 174 G HN 0.791 nan 8.290 nan 0.000 0.527 175 V N 2.254 122.184 119.914 0.027 0.000 2.435 175 V HA 0.682 4.802 4.120 -0.000 0.000 0.290 175 V C 1.074 177.209 176.094 0.068 0.000 1.030 175 V CA -0.114 62.210 62.300 0.039 0.000 0.881 175 V CB 1.341 33.179 31.823 0.024 0.000 0.983 175 V HN 0.716 nan 8.190 nan 0.000 0.445 176 T N 1.656 116.258 114.554 0.081 0.000 2.813 176 T HA 0.281 4.631 4.350 -0.000 0.000 0.297 176 T C 1.207 175.987 174.700 0.134 0.000 1.036 176 T CA -0.351 61.817 62.100 0.114 0.000 1.044 176 T CB 1.359 70.300 68.868 0.121 0.000 0.993 176 T HN 0.206 nan 8.240 nan 0.000 0.535 177 V N 1.527 121.546 119.914 0.175 0.000 2.358 177 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 177 V C 2.996 179.298 176.094 0.348 0.000 1.047 177 V CA 2.062 64.490 62.300 0.213 0.000 1.035 177 V CB -1.047 30.860 31.823 0.140 0.000 0.658 177 V HN 0.950 nan 8.190 nan 0.000 0.452 178 R N 0.309 121.072 120.500 0.439 0.000 2.122 178 R HA -0.262 4.078 4.340 -0.000 0.000 0.236 178 R C 2.091 178.445 176.300 0.091 0.000 1.129 178 R CA 2.598 58.847 56.100 0.249 0.000 0.925 178 R CB -0.588 29.787 30.300 0.124 0.000 0.850 178 R HN 0.471 nan 8.270 nan 0.000 0.431 179 D N -0.208 120.239 120.400 0.079 0.000 2.178 179 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 179 D C 1.987 178.315 176.300 0.046 0.000 0.980 179 D CA 1.383 55.407 54.000 0.040 0.000 0.842 179 D CB -0.154 40.666 40.800 0.034 0.000 0.948 179 D HN 0.247 nan 8.370 nan 0.000 0.472 180 S N 0.003 115.749 115.700 0.076 0.000 2.399 180 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 180 S C 1.947 176.586 174.600 0.065 0.000 1.022 180 S CA 0.555 58.793 58.200 0.063 0.000 0.983 180 S CB 0.087 63.331 63.200 0.073 0.000 0.803 180 S HN 0.267 nan 8.310 nan 0.000 0.480 181 L N 0.746 122.030 121.223 0.102 0.000 2.640 181 L HA 0.242 4.582 4.340 -0.000 0.000 0.230 181 L C 2.086 178.979 176.870 0.039 0.000 1.123 181 L CA 0.066 54.966 54.840 0.100 0.000 0.900 181 L CB -0.086 42.103 42.059 0.216 0.000 1.146 181 L HN 0.193 nan 8.230 nan 0.000 0.484 182 K N 1.313 121.714 120.400 0.002 0.000 2.063 182 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 182 K C 2.099 178.681 176.600 -0.029 0.000 1.048 182 K CA 1.667 57.927 56.287 -0.044 0.000 0.928 182 K CB 0.109 32.580 32.500 -0.048 0.000 0.713 182 K HN 0.140 nan 8.250 nan 0.000 0.442 183 K N -0.037 120.355 120.400 -0.013 0.000 2.025 183 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 183 K C 2.049 178.645 176.600 -0.007 0.000 1.049 183 K CA 1.142 57.422 56.287 -0.011 0.000 0.933 183 K CB -0.219 32.276 32.500 -0.008 0.000 0.714 183 K HN 0.239 nan 8.250 nan 0.000 0.438 184 A N 1.561 124.382 122.820 0.002 0.000 1.940 184 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 184 A C 1.309 178.899 177.584 0.011 0.000 1.176 184 A CA 1.030 53.071 52.037 0.007 0.000 0.631 184 A CB -0.515 18.494 19.000 0.015 0.000 0.814 184 A HN 0.267 nan 8.150 nan 0.000 0.446 189 G N 1.692 110.492 108.800 0.001 0.000 2.176 189 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 189 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 189 G C -0.090 174.806 174.900 -0.007 0.000 1.024 189 G CA 0.477 45.575 45.100 -0.003 0.000 0.755 189 G HN 0.122 nan 8.290 nan 0.000 0.507 190 L N -0.408 120.808 121.223 -0.011 0.000 2.301 190 L HA 0.903 5.243 4.340 -0.000 0.000 0.264 190 L C 0.614 177.450 176.870 -0.057 0.000 1.016 190 L CA -1.627 53.201 54.840 -0.020 0.000 0.821 190 L CB 2.006 44.068 42.059 0.004 0.000 1.346 190 L HN 0.288 nan 8.230 nan 0.000 0.429 191 I N -2.709 117.807 120.570 -0.091 0.000 2.865 191 I HA 0.474 4.644 4.170 -0.000 0.000 0.302 191 I C -2.393 173.553 176.117 -0.286 0.000 1.140 191 I CA -2.137 59.063 61.300 -0.167 0.000 1.021 191 I CB 2.137 40.052 38.000 -0.143 0.000 1.233 191 I HN 0.232 nan 8.210 nan 0.000 0.427 192 P HA -0.123 nan 4.420 nan 0.000 0.218 192 P C 0.904 177.718 177.300 -0.810 0.000 1.148 192 P CA 1.392 63.809 63.100 -1.138 0.000 0.822 192 P CB 0.123 30.834 31.700 -1.649 0.000 0.784 193 E N -1.092 118.834 120.200 -0.457 0.000 2.515 193 E HA -0.113 4.237 4.350 -0.000 0.000 0.201 193 E C 1.053 177.605 176.600 -0.079 0.000 1.071 193 E CA 0.887 57.159 56.400 -0.214 0.000 0.880 193 E CB -0.454 29.160 29.700 -0.145 0.000 0.828 193 E HN 0.423 nan 8.360 nan 0.000 0.540 194 C N -1.658 117.600 119.300 -0.070 0.000 3.104 194 C HA 0.470 4.930 4.460 -0.000 0.000 0.284 194 C C 0.685 175.719 174.990 0.073 0.000 1.326 194 C CA -1.110 57.912 59.018 0.006 0.000 1.725 194 C CB -1.281 26.456 27.740 -0.005 0.000 2.156 194 C HN 0.120 nan 8.230 nan 0.000 0.638 195 C N 0.942 120.323 119.300 0.136 0.000 2.971 195 C HA 0.924 5.384 4.460 -0.000 0.000 0.310 195 C C 0.434 175.681 174.990 0.429 0.000 1.285 195 C CA -0.030 59.153 59.018 0.275 0.000 1.593 195 C CB 1.223 29.167 27.740 0.340 0.000 2.076 195 C HN 0.752 nan 8.230 nan 0.000 0.472 196 A N 0.455 123.451 122.820 0.294 0.000 2.356 196 A HA 0.864 5.184 4.320 -0.000 0.000 0.323 196 A C -1.020 176.416 177.584 -0.246 0.000 1.119 196 A CA -0.461 51.589 52.037 0.023 0.000 0.790 196 A CB 1.277 20.214 19.000 -0.105 0.000 1.273 196 A HN 1.147 nan 8.150 nan 0.000 0.452 197 V N 1.546 120.971 119.914 -0.815 0.000 2.680 197 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 197 V C -1.768 173.819 176.094 -0.844 0.000 1.052 197 V CA -0.551 61.298 62.300 -0.751 0.000 0.908 197 V CB 1.498 32.652 31.823 -1.115 0.000 1.001 197 V HN 0.821 nan 8.190 nan 0.000 0.431 198 Y N 4.934 125.170 120.300 -0.106 0.000 2.545 198 Y HA 0.718 5.268 4.550 0.000 0.000 0.348 198 Y C 0.265 176.171 175.900 0.010 0.000 1.002 198 Y CA -1.063 57.004 58.100 -0.055 0.000 1.039 198 Y CB 1.713 40.153 38.460 -0.034 0.000 1.271 198 Y HN 0.729 nan 8.280 nan 0.000 0.467 199 R N 1.354 121.951 120.500 0.161 0.000 2.691 199 R HA 0.754 5.094 4.340 -0.000 0.000 0.259 199 R C -1.111 175.265 176.300 0.126 0.000 1.048 199 R CA -0.667 55.514 56.100 0.136 0.000 1.086 199 R CB 1.141 31.487 30.300 0.076 0.000 1.166 199 R HN 0.480 nan 8.270 nan 0.000 0.526 206 K N 3.016 123.473 120.400 0.095 0.000 2.323 206 K HA 0.395 4.715 4.320 -0.000 0.000 0.259 206 K C -2.620 174.090 176.600 0.183 0.000 0.947 206 K CA -2.000 54.358 56.287 0.119 0.000 0.819 206 K CB 1.356 33.882 32.500 0.043 0.000 1.109 206 K HN 0.187 nan 8.250 nan 0.000 0.429 207 P HA 0.177 nan 4.420 nan 0.000 0.275 207 P C -0.600 176.603 177.300 -0.161 0.000 1.227 207 P CA -0.352 62.689 63.100 -0.099 0.000 0.781 207 P CB 0.601 32.238 31.700 -0.104 0.000 0.906 208 I N -1.152 119.245 120.570 -0.288 0.000 2.892 208 I HA 0.753 4.923 4.170 -0.000 0.000 0.306 208 I C 0.169 176.102 176.117 -0.307 0.000 1.078 208 I CA -1.389 59.774 61.300 -0.228 0.000 1.032 208 I CB 2.183 40.077 38.000 -0.177 0.000 1.229 208 I HN 0.256 nan 8.210 nan 0.000 0.435 209 G N 2.237 110.926 108.800 -0.185 0.000 2.483 209 G HA2 0.141 4.101 3.960 -0.000 0.000 0.248 209 G HA3 0.141 4.101 3.960 -0.000 0.000 0.248 209 G C -0.228 174.591 174.900 -0.136 0.000 1.248 209 G CA -0.464 44.554 45.100 -0.136 0.000 0.838 209 G HN 0.942 nan 8.290 nan 0.000 0.566 210 W N -0.256 121.026 121.300 -0.031 0.000 2.387 210 W HA -0.042 4.618 4.660 -0.000 0.000 0.272 210 W C 1.516 178.036 176.519 0.002 0.000 1.224 210 W CA 0.578 57.914 57.345 -0.017 0.000 1.210 210 W CB 0.417 29.866 29.460 -0.019 0.000 1.125 210 W HN 0.464 nan 8.180 nan 0.000 0.572 211 D N -0.803 119.719 120.400 0.203 0.000 2.328 211 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 211 D C 0.314 176.680 176.300 0.109 0.000 1.072 211 D CA 0.534 54.619 54.000 0.142 0.000 0.850 211 D CB -0.114 40.748 40.800 0.103 0.000 0.922 211 D HN -0.094 nan 8.370 nan 0.000 0.516 212 T N 1.647 116.254 114.554 0.088 0.000 2.934 212 T HA -0.067 4.283 4.350 -0.000 0.000 0.306 212 T C 0.277 175.067 174.700 0.150 0.000 1.042 212 T CA 0.026 62.178 62.100 0.087 0.000 1.145 212 T CB 1.186 70.078 68.868 0.040 0.000 0.982 212 T HN -0.016 nan 8.240 nan 0.000 0.544 213 D N 2.200 122.741 120.400 0.236 0.000 2.358 213 D HA 0.013 4.653 4.640 -0.000 0.000 0.258 213 D C 1.062 177.501 176.300 0.232 0.000 1.223 213 D CA -0.369 53.786 54.000 0.257 0.000 0.886 213 D CB 0.439 41.465 40.800 0.378 0.000 1.120 213 D HN 0.497 nan 8.370 nan 0.000 0.482 214 I N 3.655 124.300 120.570 0.125 0.000 2.423 214 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 214 I C 2.146 178.301 176.117 0.062 0.000 1.151 214 I CA 1.541 62.898 61.300 0.095 0.000 1.421 214 I CB 0.023 38.062 38.000 0.066 0.000 1.079 214 I HN 0.470 nan 8.210 nan 0.000 0.431 215 S N -0.574 115.113 115.700 -0.021 0.000 2.419 215 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 215 S C 1.681 176.197 174.600 -0.140 0.000 1.016 215 S CA 0.847 58.972 58.200 -0.125 0.000 0.974 215 S CB -1.239 61.809 63.200 -0.254 0.000 0.786 215 S HN 0.676 nan 8.310 nan 0.000 0.492 216 W N 1.491 122.805 121.300 0.023 0.000 2.421 216 W HA 0.242 4.902 4.660 -0.000 0.000 0.270 216 W C 1.473 178.007 176.519 0.025 0.000 1.233 216 W CA 0.093 57.450 57.345 0.021 0.000 1.226 216 W CB -0.260 29.208 29.460 0.013 0.000 1.121 216 W HN 0.291 nan 8.180 nan 0.000 0.579 217 L N -0.000 121.342 121.223 0.199 0.000 2.700 217 L HA 0.187 4.527 4.340 -0.000 0.000 0.234 217 L C 0.672 177.612 176.870 0.116 0.000 1.156 217 L CA -0.139 54.787 54.840 0.144 0.000 0.946 217 L CB -0.855 41.275 42.059 0.119 0.000 1.216 217 L HN -0.343 nan 8.230 nan 0.000 0.493 218 T N 1.037 115.657 114.554 0.110 0.000 2.866 218 T HA 0.186 4.536 4.350 -0.000 0.000 0.293 218 T C 1.289 176.083 174.700 0.158 0.000 1.005 218 T CA 1.371 63.563 62.100 0.153 0.000 1.162 218 T CB 0.720 69.677 68.868 0.148 0.000 0.968 218 T HN 0.677 nan 8.240 nan 0.000 0.530 219 G N 3.132 112.059 108.800 0.213 0.000 2.225 219 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 219 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 219 G C 0.121 175.054 174.900 0.055 0.000 0.988 219 G CA -0.128 44.997 45.100 0.042 0.000 0.625 219 G HN 0.661 nan 8.290 nan 0.000 0.527 220 E N 0.969 121.221 120.200 0.086 0.000 2.345 220 E HA 0.429 4.779 4.350 -0.000 0.000 0.259 220 E C 0.105 176.776 176.600 0.119 0.000 1.117 220 E CA -0.243 56.213 56.400 0.094 0.000 0.913 220 E CB 0.771 30.529 29.700 0.095 0.000 1.057 220 E HN 0.593 nan 8.360 nan 0.000 0.432 221 E N 1.112 121.407 120.200 0.158 0.000 2.175 221 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 221 E C -0.442 176.306 176.600 0.246 0.000 0.969 221 E CA -0.341 56.197 56.400 0.230 0.000 0.796 221 E CB 1.228 31.142 29.700 0.357 0.000 1.104 221 E HN 0.189 nan 8.360 nan 0.000 0.395 222 L N 2.609 123.955 121.223 0.204 0.000 2.334 222 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 222 L C -0.475 176.543 176.870 0.247 0.000 1.020 222 L CA -0.882 54.086 54.840 0.213 0.000 0.812 222 L CB 1.080 43.196 42.059 0.096 0.000 1.264 222 L HN 0.522 nan 8.230 nan 0.000 0.439 223 H N -0.001 119.204 119.070 0.225 0.000 2.538 223 H HA 0.579 5.135 4.556 -0.000 0.000 0.353 223 H C -1.006 174.476 175.328 0.257 0.000 1.109 223 H CA -0.442 55.764 56.048 0.264 0.000 1.192 223 H CB 2.243 32.114 29.762 0.182 0.000 1.555 223 H HN 0.128 nan 8.280 nan 0.000 0.518 224 V N 2.980 123.082 119.914 0.314 0.000 2.448 224 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 224 V C -0.163 176.104 176.094 0.287 0.000 1.025 224 V CA -0.659 61.808 62.300 0.279 0.000 0.859 224 V CB 1.697 33.677 31.823 0.263 0.000 0.988 224 V HN 0.774 nan 8.190 nan 0.000 0.431 225 E N 2.217 122.602 120.200 0.308 0.000 2.312 225 E HA 0.612 4.962 4.350 -0.000 0.000 0.267 225 E C -1.316 175.414 176.600 0.216 0.000 0.894 225 E CA -0.784 55.770 56.400 0.255 0.000 0.773 225 E CB 2.760 32.632 29.700 0.287 0.000 1.241 225 E HN 0.450 nan 8.360 nan 0.000 0.432 226 V N 3.390 123.399 119.914 0.159 0.000 2.583 226 V HA 0.132 4.252 4.120 -0.000 0.000 0.287 226 V C 0.487 176.656 176.094 0.125 0.000 1.051 226 V CA -0.349 62.029 62.300 0.130 0.000 1.010 226 V CB 0.478 32.357 31.823 0.093 0.000 0.988 226 V HN 0.562 nan 8.190 nan 0.000 0.478 227 L N 3.418 124.712 121.223 0.118 0.000 2.482 227 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 227 L C 0.954 177.869 176.870 0.075 0.000 1.228 227 L CA -0.273 54.629 54.840 0.102 0.000 0.827 227 L CB 0.148 42.261 42.059 0.090 0.000 1.099 227 L HN 0.601 nan 8.230 nan 0.000 0.494 228 E N 1.496 121.735 120.200 0.066 0.000 2.442 228 E HA -0.096 4.254 4.350 -0.000 0.000 0.262 228 E C -0.228 176.396 176.600 0.041 0.000 1.004 228 E CA 0.063 56.492 56.400 0.049 0.000 0.928 228 E CB 0.195 29.920 29.700 0.042 0.000 0.937 228 E HN 0.298 nan 8.360 nan 0.000 0.446 229 N N 2.665 121.385 118.700 0.034 0.000 2.466 229 N HA 0.072 4.812 4.740 -0.000 0.000 0.263 229 N C -1.543 173.981 175.510 0.023 0.000 1.178 229 N CA -0.023 53.044 53.050 0.027 0.000 0.983 229 N CB -0.031 38.470 38.487 0.024 0.000 1.331 229 N HN 0.070 nan 8.380 nan 0.000 0.500 230 V N 4.173 124.101 119.914 0.023 0.000 2.638 230 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 230 V C -1.780 174.324 176.094 0.017 0.000 1.052 230 V CA -1.396 60.916 62.300 0.019 0.000 0.885 230 V CB 1.662 33.498 31.823 0.021 0.000 0.999 230 V HN 0.492 nan 8.190 nan 0.000 0.424 231 P HA 0.486 nan 4.420 nan 0.000 0.271 231 P C -0.101 177.206 177.300 0.011 0.000 1.244 231 P CA -0.210 62.896 63.100 0.011 0.000 0.793 231 P CB 0.333 32.039 31.700 0.009 0.000 0.984 232 L N 0.000 121.228 121.223 0.009 0.000 2.949 232 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 232 L CA 0.000 54.844 54.840 0.007 0.000 0.813 232 L CB 0.000 42.063 42.059 0.007 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502