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_A DATA FIRST_RESID 151 DATA SEQUENCE HXQKPIVRVF LPNKQRTVVP ARCGVTVRDS LKKALXXRGL IPECCAVYRI DATA SEQUENCE QXXXKKPIGW DTDISWLTGE ELHVEVLENV PLT 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 0.000 175.320 175.328 -0.014 0.000 0.993 151 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 151 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 154 K N 1.756 122.145 120.400 -0.018 0.000 2.687 154 K HA 0.380 4.700 4.320 -0.000 0.000 0.197 154 K C -2.700 173.888 176.600 -0.020 0.000 1.049 154 K CA -1.607 54.668 56.287 -0.019 0.000 1.030 154 K CB 1.700 34.190 32.500 -0.016 0.000 1.261 154 K HN 0.036 nan 8.250 nan 0.000 0.565 155 P HA 0.084 nan 4.420 nan 0.000 0.270 155 P C -0.632 176.654 177.300 -0.023 0.000 1.242 155 P CA -0.251 62.833 63.100 -0.027 0.000 0.768 155 P CB 0.353 32.028 31.700 -0.040 0.000 0.820 156 I N 1.133 121.693 120.570 -0.018 0.000 3.108 156 I HA 0.711 4.880 4.170 -0.000 0.000 0.312 156 I C -0.891 175.219 176.117 -0.011 0.000 1.095 156 I CA -1.370 59.920 61.300 -0.017 0.000 1.000 156 I CB 2.041 40.027 38.000 -0.022 0.000 1.229 156 I HN -0.009 nan 8.210 nan 0.000 0.454 157 V N 1.962 121.868 119.914 -0.013 0.000 2.588 157 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 157 V C -0.184 175.886 176.094 -0.039 0.000 1.042 157 V CA -0.677 61.619 62.300 -0.008 0.000 0.877 157 V CB 1.715 33.544 31.823 0.010 0.000 0.996 157 V HN 0.658 nan 8.190 nan 0.000 0.425 158 R N 2.622 123.091 120.500 -0.053 0.000 2.308 158 R HA 0.696 5.036 4.340 -0.000 0.000 0.305 158 R C -1.150 175.034 176.300 -0.193 0.000 1.053 158 R CA -0.404 55.606 56.100 -0.151 0.000 0.957 158 R CB 1.610 31.817 30.300 -0.154 0.000 1.022 158 R HN 0.512 nan 8.270 nan 0.000 0.461 159 V N 4.831 124.563 119.914 -0.303 0.000 2.483 159 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 159 V C -0.717 175.136 176.094 -0.401 0.000 1.027 159 V CA -0.784 61.383 62.300 -0.222 0.000 0.855 159 V CB 1.306 33.080 31.823 -0.080 0.000 0.995 159 V HN 0.542 nan 8.190 nan 0.000 0.424 160 F N 4.953 124.767 119.950 -0.228 0.000 2.404 160 F HA 0.636 5.163 4.527 -0.000 0.000 0.345 160 F C 0.256 176.025 175.800 -0.053 0.000 1.110 160 F CA -0.293 57.596 58.000 -0.185 0.000 1.130 160 F CB 1.073 39.847 39.000 -0.376 0.000 1.129 160 F HN 0.208 nan 8.300 nan 0.000 0.500 161 L N 3.818 125.124 121.223 0.138 0.000 2.303 161 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 161 L C -2.298 174.654 176.870 0.136 0.000 1.011 161 L CA -2.398 52.516 54.840 0.123 0.000 0.818 161 L CB 1.487 43.588 42.059 0.070 0.000 1.326 161 L HN 0.330 nan 8.230 nan 0.000 0.435 162 P HA -0.026 nan 4.420 nan 0.000 0.267 162 P C -0.578 176.773 177.300 0.085 0.000 1.195 162 P CA 0.420 63.583 63.100 0.106 0.000 0.773 162 P CB 0.128 31.884 31.700 0.093 0.000 0.837 163 N N 0.875 119.620 118.700 0.075 0.000 2.780 163 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 163 N C -0.535 175.014 175.510 0.065 0.000 1.102 163 N CA 0.214 53.300 53.050 0.060 0.000 0.697 163 N CB -0.722 37.794 38.487 0.049 0.000 1.028 163 N HN 0.518 nan 8.380 nan 0.000 0.554 164 K N -2.238 118.213 120.400 0.085 0.000 3.160 164 K HA -0.232 4.088 4.320 -0.000 0.000 0.280 164 K C -0.184 176.474 176.600 0.095 0.000 1.154 164 K CA 1.271 57.616 56.287 0.097 0.000 0.822 164 K CB -1.436 31.106 32.500 0.070 0.000 1.239 164 K HN 0.641 nan 8.250 nan 0.000 0.489 165 Q N 0.201 120.053 119.800 0.087 0.000 2.195 165 Q HA 0.565 4.904 4.340 -0.000 0.000 0.250 165 Q C 0.276 176.292 176.000 0.026 0.000 0.988 165 Q CA -0.801 55.033 55.803 0.051 0.000 0.911 165 Q CB 1.555 30.313 28.738 0.034 0.000 1.258 165 Q HN 0.364 nan 8.270 nan 0.000 0.475 166 R N -1.120 119.352 120.500 -0.047 0.000 2.692 166 R HA 0.734 5.074 4.340 -0.000 0.000 0.269 166 R C -1.335 174.876 176.300 -0.148 0.000 1.030 166 R CA -0.805 55.191 56.100 -0.173 0.000 0.882 166 R CB 1.791 31.896 30.300 -0.325 0.000 1.250 166 R HN 0.539 nan 8.270 nan 0.000 0.465 167 T N 0.153 114.593 114.554 -0.191 0.000 2.821 167 T HA 0.508 4.857 4.350 -0.000 0.000 0.306 167 T C -1.605 173.006 174.700 -0.149 0.000 1.313 167 T CA -0.553 61.470 62.100 -0.129 0.000 1.012 167 T CB 2.017 70.844 68.868 -0.069 0.000 1.298 167 T HN 0.360 nan 8.240 nan 0.000 0.502 168 V N 3.299 123.153 119.914 -0.101 0.000 2.555 168 V HA 0.799 4.919 4.120 -0.000 0.000 0.302 168 V C -0.018 176.046 176.094 -0.050 0.000 1.038 168 V CA -0.566 61.683 62.300 -0.085 0.000 0.887 168 V CB 1.506 33.286 31.823 -0.072 0.000 0.991 168 V HN 0.835 nan 8.190 nan 0.000 0.434 169 V N 2.708 122.601 119.914 -0.036 0.000 2.914 169 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 169 V C -2.744 173.342 176.094 -0.014 0.000 1.084 169 V CA -2.682 59.608 62.300 -0.016 0.000 0.963 169 V CB 2.126 33.950 31.823 0.002 0.000 1.025 169 V HN 0.686 nan 8.190 nan 0.000 0.432 170 P HA 0.299 nan 4.420 nan 0.000 0.271 170 P C -0.324 176.970 177.300 -0.010 0.000 1.216 170 P CA 0.064 63.156 63.100 -0.013 0.000 0.776 170 P CB 1.320 33.012 31.700 -0.013 0.000 0.881 171 A N 4.692 127.501 122.820 -0.019 0.000 3.094 171 A HA 0.211 4.531 4.320 -0.000 0.000 0.288 171 A C 0.542 178.102 177.584 -0.041 0.000 1.519 171 A CA -0.568 51.456 52.037 -0.023 0.000 1.227 171 A CB -0.565 18.418 19.000 -0.028 0.000 1.175 171 A HN 0.375 nan 8.150 nan 0.000 0.568 172 R N 0.426 120.909 120.500 -0.029 0.000 2.308 172 R HA 0.256 4.596 4.340 -0.000 0.000 0.305 172 R C -0.449 175.823 176.300 -0.047 0.000 1.053 172 R CA -0.444 55.635 56.100 -0.036 0.000 0.957 172 R CB 0.829 31.119 30.300 -0.018 0.000 1.022 172 R HN 0.580 nan 8.270 nan 0.000 0.461 173 C N 1.972 121.228 119.300 -0.073 0.000 2.611 173 C HA 0.141 4.601 4.460 -0.000 0.000 0.416 173 C C 1.785 176.757 174.990 -0.031 0.000 1.366 173 C CA 1.557 60.523 59.018 -0.086 0.000 1.761 173 C CB -0.323 27.355 27.740 -0.103 0.000 2.619 173 C HN 1.115 nan 8.230 nan 0.000 0.606 174 G N 2.547 111.347 108.800 -0.001 0.000 2.184 174 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.264 174 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.264 174 G C -0.070 174.855 174.900 0.041 0.000 0.975 174 G CA 0.320 45.440 45.100 0.033 0.000 0.642 174 G HN 0.773 nan 8.290 nan 0.000 0.536 175 V N 2.434 122.371 119.914 0.038 0.000 2.394 175 V HA 0.602 4.722 4.120 -0.000 0.000 0.282 175 V C 1.156 177.294 176.094 0.072 0.000 1.031 175 V CA -0.096 62.231 62.300 0.045 0.000 0.881 175 V CB 1.242 33.083 31.823 0.030 0.000 0.982 175 V HN 0.683 nan 8.190 nan 0.000 0.451 176 T N 2.043 116.646 114.554 0.083 0.000 2.856 176 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 176 T C 1.321 176.100 174.700 0.132 0.000 1.062 176 T CA -0.381 61.787 62.100 0.113 0.000 1.083 176 T CB 1.166 70.106 68.868 0.120 0.000 0.984 176 T HN 0.219 nan 8.240 nan 0.000 0.542 177 V N 1.735 121.747 119.914 0.164 0.000 2.332 177 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 177 V C 3.000 179.295 176.094 0.334 0.000 1.055 177 V CA 2.230 64.650 62.300 0.201 0.000 1.038 177 V CB -1.036 30.861 31.823 0.125 0.000 0.651 177 V HN 0.940 nan 8.190 nan 0.000 0.450 178 R N 0.120 120.860 120.500 0.401 0.000 2.097 178 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 178 R C 2.094 178.450 176.300 0.094 0.000 1.135 178 R CA 2.391 58.648 56.100 0.261 0.000 0.934 178 R CB -0.457 29.915 30.300 0.120 0.000 0.846 178 R HN 0.503 nan 8.270 nan 0.000 0.431 179 D N -0.200 120.248 120.400 0.081 0.000 2.144 179 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 179 D C 1.968 178.299 176.300 0.051 0.000 0.978 179 D CA 1.168 55.194 54.000 0.043 0.000 0.833 179 D CB -0.194 40.628 40.800 0.037 0.000 0.961 179 D HN 0.176 nan 8.370 nan 0.000 0.470 180 S N 0.071 115.818 115.700 0.078 0.000 2.400 180 S HA -0.054 4.416 4.470 -0.000 0.000 0.232 180 S C 1.919 176.561 174.600 0.070 0.000 1.025 180 S CA 0.656 58.896 58.200 0.067 0.000 0.993 180 S CB 0.043 63.289 63.200 0.076 0.000 0.808 180 S HN 0.274 nan 8.310 nan 0.000 0.478 181 L N 0.254 121.541 121.223 0.108 0.000 2.664 181 L HA 0.238 4.578 4.340 -0.000 0.000 0.233 181 L C 2.019 178.918 176.870 0.048 0.000 1.113 181 L CA 0.044 54.948 54.840 0.106 0.000 0.896 181 L CB -0.098 42.095 42.059 0.223 0.000 1.163 181 L HN 0.161 nan 8.230 nan 0.000 0.497 182 K N 1.111 121.518 120.400 0.011 0.000 2.059 182 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 182 K C 1.958 178.544 176.600 -0.024 0.000 1.050 182 K CA 1.778 58.043 56.287 -0.037 0.000 0.927 182 K CB 0.135 32.612 32.500 -0.038 0.000 0.714 182 K HN 0.208 nan 8.250 nan 0.000 0.447 183 K N -0.399 119.996 120.400 -0.008 0.000 2.025 183 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 183 K C 2.233 178.832 176.600 -0.003 0.000 1.049 183 K CA 1.108 57.391 56.287 -0.008 0.000 0.933 183 K CB -0.198 32.299 32.500 -0.005 0.000 0.714 183 K HN 0.212 nan 8.250 nan 0.000 0.438 184 A N 1.584 124.408 122.820 0.006 0.000 1.948 184 A HA -0.136 4.183 4.320 -0.000 0.000 0.220 184 A C 1.182 178.775 177.584 0.015 0.000 1.177 184 A CA 1.082 53.126 52.037 0.010 0.000 0.636 184 A CB -0.441 18.569 19.000 0.016 0.000 0.815 184 A HN 0.071 nan 8.150 nan 0.000 0.449 189 G N 1.755 110.556 108.800 0.003 0.000 2.198 189 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 189 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 189 G C -0.038 174.860 174.900 -0.002 0.000 1.025 189 G CA 0.637 45.737 45.100 -0.001 0.000 0.769 189 G HN 0.128 nan 8.290 nan 0.000 0.507 190 L N -0.370 120.851 121.223 -0.004 0.000 2.322 190 L HA 0.877 5.217 4.340 -0.000 0.000 0.269 190 L C 0.741 177.585 176.870 -0.043 0.000 1.012 190 L CA -1.554 53.282 54.840 -0.007 0.000 0.815 190 L CB 1.732 43.803 42.059 0.019 0.000 1.295 190 L HN 0.302 nan 8.230 nan 0.000 0.438 191 I N -2.258 118.270 120.570 -0.071 0.000 2.730 191 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 191 I C -2.338 173.630 176.117 -0.248 0.000 1.089 191 I CA -2.167 59.046 61.300 -0.144 0.000 1.041 191 I CB 1.983 39.907 38.000 -0.127 0.000 1.235 191 I HN 0.241 nan 8.210 nan 0.000 0.423 192 P HA -0.141 nan 4.420 nan 0.000 0.216 192 P C 0.798 177.666 177.300 -0.720 0.000 1.150 192 P CA 1.414 63.893 63.100 -1.035 0.000 0.843 192 P CB 0.130 30.920 31.700 -1.517 0.000 0.787 193 E N -1.125 118.823 120.200 -0.420 0.000 2.409 193 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 193 E C 1.479 178.030 176.600 -0.082 0.000 1.024 193 E CA 0.796 57.065 56.400 -0.219 0.000 0.861 193 E CB -1.120 28.490 29.700 -0.150 0.000 0.788 193 E HN 0.445 nan 8.360 nan 0.000 0.521 194 C N -2.047 117.212 119.300 -0.067 0.000 3.000 194 C HA 0.547 5.007 4.460 -0.000 0.000 0.286 194 C C 0.467 175.501 174.990 0.073 0.000 1.343 194 C CA -1.201 57.821 59.018 0.007 0.000 1.742 194 C CB -1.264 26.474 27.740 -0.005 0.000 2.200 194 C HN 0.171 nan 8.230 nan 0.000 0.621 195 C N 0.958 120.338 119.300 0.133 0.000 3.080 195 C HA 0.912 5.372 4.460 -0.000 0.000 0.307 195 C C 0.343 175.610 174.990 0.462 0.000 1.311 195 C CA -0.064 59.121 59.018 0.278 0.000 1.533 195 C CB 1.205 29.150 27.740 0.342 0.000 1.970 195 C HN 0.754 nan 8.230 nan 0.000 0.467 196 A N 0.615 123.611 122.820 0.294 0.000 2.355 196 A HA 0.863 5.183 4.320 -0.000 0.000 0.324 196 A C -0.951 176.468 177.584 -0.275 0.000 1.117 196 A CA -0.458 51.573 52.037 -0.010 0.000 0.785 196 A CB 1.296 20.201 19.000 -0.159 0.000 1.254 196 A HN 1.199 nan 8.150 nan 0.000 0.453 197 V N 1.815 121.246 119.914 -0.804 0.000 2.769 197 V HA 0.853 4.973 4.120 -0.000 0.000 0.312 197 V C -1.720 173.922 176.094 -0.754 0.000 1.061 197 V CA -0.556 61.324 62.300 -0.699 0.000 0.931 197 V CB 1.567 32.776 31.823 -1.023 0.000 1.010 197 V HN 0.834 nan 8.190 nan 0.000 0.433 198 Y N 4.717 124.954 120.300 -0.105 0.000 2.553 198 Y HA 0.687 5.237 4.550 -0.000 0.000 0.347 198 Y C 0.186 176.097 175.900 0.018 0.000 1.019 198 Y CA -0.994 57.071 58.100 -0.058 0.000 1.032 198 Y CB 1.716 40.152 38.460 -0.040 0.000 1.284 198 Y HN 0.770 nan 8.280 nan 0.000 0.466 199 R N 0.835 121.446 120.500 0.186 0.000 2.700 199 R HA 0.820 5.160 4.340 -0.000 0.000 0.253 199 R C -1.724 174.649 176.300 0.122 0.000 1.091 199 R CA -0.757 55.436 56.100 0.155 0.000 1.104 199 R CB 1.266 31.619 30.300 0.088 0.000 1.202 199 R HN 0.601 nan 8.270 nan 0.000 0.532 200 I N 1.381 122.016 120.570 0.109 0.000 2.406 200 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 200 I C -0.036 176.102 176.117 0.034 0.000 0.999 200 I CA 1.322 62.641 61.300 0.032 0.000 1.124 200 I CB 1.160 39.175 38.000 0.025 0.000 1.289 200 I HN 1.120 nan 8.210 nan 0.000 0.441 206 K N 2.383 122.823 120.400 0.068 0.000 2.339 206 K HA 0.485 4.805 4.320 -0.000 0.000 0.264 206 K C -2.974 173.757 176.600 0.218 0.000 0.986 206 K CA -2.410 53.949 56.287 0.121 0.000 0.866 206 K CB 2.489 35.019 32.500 0.049 0.000 1.103 206 K HN 0.299 nan 8.250 nan 0.000 0.441 207 P HA 0.265 nan 4.420 nan 0.000 0.275 207 P C -0.191 177.019 177.300 -0.151 0.000 1.227 207 P CA -0.394 62.667 63.100 -0.064 0.000 0.781 207 P CB 0.652 32.301 31.700 -0.085 0.000 0.906 208 I N -1.197 119.202 120.570 -0.285 0.000 2.934 208 I HA 0.756 4.926 4.170 -0.000 0.000 0.306 208 I C 0.083 176.013 176.117 -0.312 0.000 1.110 208 I CA -1.351 59.813 61.300 -0.226 0.000 1.019 208 I CB 2.220 40.117 38.000 -0.171 0.000 1.227 208 I HN 0.265 nan 8.210 nan 0.000 0.434 209 G N 2.255 110.940 108.800 -0.192 0.000 2.483 209 G HA2 0.162 4.122 3.960 -0.000 0.000 0.248 209 G HA3 0.162 4.122 3.960 -0.000 0.000 0.248 209 G C -0.306 174.518 174.900 -0.127 0.000 1.248 209 G CA -0.454 44.564 45.100 -0.137 0.000 0.838 209 G HN 0.941 nan 8.290 nan 0.000 0.566 210 W N -0.243 121.038 121.300 -0.032 0.000 2.425 210 W HA 0.006 4.666 4.660 -0.000 0.000 0.277 210 W C 1.482 178.001 176.519 -0.001 0.000 1.231 210 W CA 0.408 57.742 57.345 -0.019 0.000 1.248 210 W CB 0.480 29.927 29.460 -0.021 0.000 1.117 210 W HN 0.426 nan 8.180 nan 0.000 0.568 211 D N -0.698 119.826 120.400 0.206 0.000 2.340 211 D HA -0.000 4.640 4.640 -0.000 0.000 0.220 211 D C 0.397 176.757 176.300 0.100 0.000 1.039 211 D CA 0.566 54.649 54.000 0.138 0.000 0.866 211 D CB -0.318 40.542 40.800 0.100 0.000 0.913 211 D HN -0.121 nan 8.370 nan 0.000 0.523 212 T N 1.644 116.244 114.554 0.077 0.000 2.939 212 T HA -0.107 4.243 4.350 -0.000 0.000 0.312 212 T C 0.317 175.097 174.700 0.133 0.000 1.064 212 T CA 0.186 62.329 62.100 0.071 0.000 1.136 212 T CB 0.917 69.805 68.868 0.034 0.000 1.035 212 T HN -0.002 nan 8.240 nan 0.000 0.538 213 D N 2.055 122.580 120.400 0.209 0.000 2.339 213 D HA 0.034 4.674 4.640 -0.000 0.000 0.256 213 D C 1.086 177.544 176.300 0.264 0.000 1.214 213 D CA -0.301 53.861 54.000 0.270 0.000 0.877 213 D CB 0.410 41.447 40.800 0.395 0.000 1.111 213 D HN 0.546 nan 8.370 nan 0.000 0.478 214 I N 3.457 124.112 120.570 0.142 0.000 2.423 214 I HA -0.308 3.862 4.170 -0.000 0.000 0.254 214 I C 2.070 178.220 176.117 0.056 0.000 1.151 214 I CA 1.371 62.730 61.300 0.098 0.000 1.421 214 I CB 0.120 38.160 38.000 0.066 0.000 1.079 214 I HN 0.430 nan 8.210 nan 0.000 0.431 215 S N -0.470 115.216 115.700 -0.022 0.000 2.419 215 S HA -0.221 4.249 4.470 -0.000 0.000 0.233 215 S C 1.554 176.029 174.600 -0.209 0.000 1.016 215 S CA 0.862 58.965 58.200 -0.161 0.000 0.974 215 S CB -1.136 61.889 63.200 -0.292 0.000 0.786 215 S HN 0.673 nan 8.310 nan 0.000 0.492 216 W N 1.521 122.825 121.300 0.007 0.000 2.468 216 W HA 0.276 4.936 4.660 -0.000 0.000 0.262 216 W C 1.457 177.980 176.519 0.006 0.000 1.241 216 W CA 0.054 57.403 57.345 0.006 0.000 1.232 216 W CB -0.285 29.177 29.460 0.004 0.000 1.124 216 W HN 0.289 nan 8.180 nan 0.000 0.597 217 L N -0.264 121.062 121.223 0.173 0.000 2.728 217 L HA 0.204 4.544 4.340 -0.000 0.000 0.238 217 L C 0.673 177.582 176.870 0.065 0.000 1.143 217 L CA -0.153 54.756 54.840 0.115 0.000 0.937 217 L CB -0.754 41.365 42.059 0.100 0.000 1.225 217 L HN -0.361 nan 8.230 nan 0.000 0.507 218 T N 1.158 115.732 114.554 0.033 0.000 2.849 218 T HA 0.173 4.523 4.350 -0.000 0.000 0.289 218 T C 1.304 176.017 174.700 0.022 0.000 1.010 218 T CA 1.403 63.508 62.100 0.009 0.000 1.161 218 T CB 0.674 69.528 68.868 -0.023 0.000 0.989 218 T HN 0.670 nan 8.240 nan 0.000 0.523 219 G N 2.989 111.801 108.800 0.020 0.000 2.268 219 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.240 219 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.240 219 G C 0.135 175.062 174.900 0.046 0.000 1.010 219 G CA -0.143 44.974 45.100 0.028 0.000 0.618 219 G HN 0.658 nan 8.290 nan 0.000 0.516 220 E N 1.014 121.247 120.200 0.056 0.000 2.342 220 E HA 0.434 4.784 4.350 -0.000 0.000 0.257 220 E C -0.028 176.629 176.600 0.094 0.000 1.150 220 E CA -0.176 56.271 56.400 0.078 0.000 0.926 220 E CB 0.642 30.391 29.700 0.082 0.000 1.074 220 E HN 0.588 nan 8.360 nan 0.000 0.449 221 E N 1.110 121.395 120.200 0.143 0.000 2.151 221 E HA 0.373 4.723 4.350 -0.000 0.000 0.275 221 E C -0.511 176.226 176.600 0.228 0.000 0.936 221 E CA -0.332 56.190 56.400 0.203 0.000 0.777 221 E CB 1.345 31.245 29.700 0.333 0.000 1.108 221 E HN 0.200 nan 8.360 nan 0.000 0.401 222 L N 2.641 123.961 121.223 0.161 0.000 2.334 222 L HA 0.516 4.856 4.340 -0.000 0.000 0.270 222 L C 0.076 177.046 176.870 0.167 0.000 1.018 222 L CA -0.870 54.084 54.840 0.190 0.000 0.811 222 L CB 1.234 43.339 42.059 0.076 0.000 1.271 222 L HN 0.462 nan 8.230 nan 0.000 0.443 223 H N 0.531 119.719 119.070 0.198 0.000 2.679 223 H HA 0.486 5.042 4.556 -0.000 0.000 0.360 223 H C -1.249 174.214 175.328 0.225 0.000 1.105 223 H CA -0.648 55.541 56.048 0.235 0.000 1.196 223 H CB 2.911 32.774 29.762 0.169 0.000 1.636 223 H HN 0.189 nan 8.280 nan 0.000 0.531 224 V N 3.211 123.301 119.914 0.294 0.000 2.448 224 V HA 0.207 4.326 4.120 -0.000 0.000 0.295 224 V C -0.126 176.131 176.094 0.272 0.000 1.025 224 V CA -0.568 61.885 62.300 0.256 0.000 0.859 224 V CB 1.967 33.940 31.823 0.249 0.000 0.988 224 V HN 0.747 nan 8.190 nan 0.000 0.431 225 E N 2.593 122.969 120.200 0.293 0.000 2.256 225 E HA 0.564 4.914 4.350 -0.000 0.000 0.267 225 E C -1.183 175.546 176.600 0.214 0.000 0.892 225 E CA -0.829 55.720 56.400 0.248 0.000 0.775 225 E CB 2.769 32.642 29.700 0.289 0.000 1.207 225 E HN 0.437 nan 8.360 nan 0.000 0.420 226 V N 3.392 123.402 119.914 0.160 0.000 2.637 226 V HA 0.062 4.182 4.120 -0.000 0.000 0.296 226 V C 0.557 176.726 176.094 0.124 0.000 1.046 226 V CA -0.200 62.179 62.300 0.131 0.000 1.066 226 V CB 0.277 32.156 31.823 0.094 0.000 0.968 226 V HN 0.543 nan 8.190 nan 0.000 0.483 227 L N 3.575 124.867 121.223 0.115 0.000 2.483 227 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 227 L C 0.922 177.836 176.870 0.074 0.000 1.220 227 L CA -0.308 54.591 54.840 0.099 0.000 0.833 227 L CB 0.153 42.264 42.059 0.087 0.000 1.102 227 L HN 0.610 nan 8.230 nan 0.000 0.490 228 E N 1.826 122.066 120.200 0.067 0.000 2.502 228 E HA -0.110 4.240 4.350 -0.000 0.000 0.261 228 E C -0.241 176.383 176.600 0.041 0.000 0.974 228 E CA 0.163 56.593 56.400 0.050 0.000 0.936 228 E CB 0.211 29.937 29.700 0.044 0.000 0.926 228 E HN 0.298 nan 8.360 nan 0.000 0.459 229 N N 2.818 121.539 118.700 0.034 0.000 2.555 229 N HA 0.106 4.846 4.740 -0.000 0.000 0.244 229 N C -1.569 173.955 175.510 0.023 0.000 1.114 229 N CA -0.116 52.951 53.050 0.027 0.000 0.963 229 N CB 0.058 38.560 38.487 0.024 0.000 1.276 229 N HN 0.063 nan 8.380 nan 0.000 0.510 230 V N 3.918 123.846 119.914 0.022 0.000 2.638 230 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 230 V C -1.966 174.138 176.094 0.016 0.000 1.052 230 V CA -1.569 60.742 62.300 0.019 0.000 0.885 230 V CB 1.759 33.594 31.823 0.020 0.000 0.999 230 V HN 0.470 nan 8.190 nan 0.000 0.424 231 P HA 0.266 nan 4.420 nan 0.000 0.266 231 P C -0.486 176.821 177.300 0.010 0.000 1.195 231 P CA -0.070 63.036 63.100 0.010 0.000 0.768 231 P CB 0.405 32.111 31.700 0.009 0.000 0.838 232 L N 1.051 122.279 121.223 0.009 0.000 2.456 232 L HA 0.257 4.597 4.340 -0.000 0.000 0.257 232 L C 1.270 178.144 176.870 0.007 0.000 1.162 232 L CA -0.617 54.228 54.840 0.008 0.000 0.808 232 L CB 0.112 42.175 42.059 0.006 0.000 1.136 232 L HN 0.372 nan 8.230 nan 0.000 0.466 233 T N 0.000 114.558 114.554 0.006 0.000 3.816 233 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 233 T CA 0.000 62.103 62.100 0.005 0.000 1.349 233 T CB 0.000 68.871 68.868 0.005 0.000 0.612 233 T HN 0.000 nan 8.240 nan 0.000 0.658