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 2vv7_1_A DATA FIRST_RESID 153 DATA SEQUENCE PDAMIVIDGH GIIQLFSTAA ERLFGWSELE AIGQNVNILM PEPDRSRHDS DATA SEQUENCE YISRYRTTSD PHIIGIGRIV TGKRRDGTTF PMHLSIGEMQ SGGEPYFTGF DATA SEQUENCE VRDLT 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 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P C 0.000 177.316 177.300 0.027 0.000 1.155 153 P CA 0.000 63.109 63.100 0.015 0.000 0.800 153 P CB 0.000 31.708 31.700 0.014 0.000 0.726 154 D N 1.112 121.543 120.400 0.052 0.000 2.361 154 D HA 0.446 5.085 4.640 -0.002 0.000 0.239 154 D C 0.393 176.758 176.300 0.109 0.000 1.200 154 D CA 0.143 54.193 54.000 0.084 0.000 0.915 154 D CB 0.896 41.774 40.800 0.131 0.000 1.170 154 D HN 0.507 nan 8.370 nan 0.000 0.444 155 A N 1.659 124.538 122.820 0.098 0.000 2.401 155 A HA 0.432 4.751 4.320 -0.002 0.000 0.259 155 A C 0.042 177.678 177.584 0.085 0.000 1.103 155 A CA -0.292 51.780 52.037 0.058 0.000 0.789 155 A CB 0.363 19.406 19.000 0.071 0.000 1.035 155 A HN 0.526 nan 8.150 nan 0.000 0.491 156 M N 2.503 122.093 119.600 -0.017 0.000 2.644 156 M HA 0.809 5.288 4.480 -0.002 0.000 0.304 156 M C -2.070 174.109 176.300 -0.202 0.000 1.215 156 M CA -0.607 54.602 55.300 -0.151 0.000 0.871 156 M CB 1.569 34.101 32.600 -0.113 0.000 1.740 156 M HN 0.549 nan 8.290 nan 0.000 0.464 157 I N 2.038 122.468 120.570 -0.233 0.000 2.722 157 I HA 0.467 4.636 4.170 -0.002 0.000 0.292 157 I C -1.255 174.812 176.117 -0.084 0.000 1.267 157 I CA -0.755 60.494 61.300 -0.084 0.000 1.036 157 I CB 2.531 40.516 38.000 -0.024 0.000 1.281 157 I HN 0.422 nan 8.210 nan 0.000 0.423 158 V N 6.089 126.009 119.914 0.009 0.000 2.555 158 V HA 0.605 4.724 4.120 -0.002 0.000 0.302 158 V C -0.161 176.001 176.094 0.114 0.000 1.038 158 V CA -0.556 61.771 62.300 0.044 0.000 0.887 158 V CB 1.915 33.755 31.823 0.029 0.000 0.991 158 V HN 0.595 nan 8.190 nan 0.000 0.434 159 I N 0.674 121.350 120.570 0.177 0.000 3.002 159 I HA 0.807 4.976 4.170 -0.002 0.000 0.310 159 I C -0.477 175.791 176.117 0.252 0.000 1.087 159 I CA -0.896 60.520 61.300 0.194 0.000 1.017 159 I CB 2.198 40.305 38.000 0.177 0.000 1.226 159 I HN 0.633 nan 8.210 nan 0.000 0.443 160 D N 2.269 122.762 120.400 0.155 0.000 2.478 160 D HA 0.221 4.860 4.640 -0.002 0.000 0.269 160 D C 1.263 177.509 176.300 -0.089 0.000 1.232 160 D CA -0.333 53.597 54.000 -0.115 0.000 1.059 160 D CB 0.671 41.406 40.800 -0.108 0.000 1.104 160 D HN 0.787 nan 8.370 nan 0.000 0.566 161 G N -2.013 106.588 108.800 -0.332 0.000 2.653 161 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.212 161 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.212 161 G C 0.546 175.170 174.900 -0.461 0.000 1.138 161 G CA 0.614 45.549 45.100 -0.275 0.000 0.782 161 G HN 0.654 nan 8.290 nan 0.000 0.535 162 H N -1.993 117.106 119.070 0.048 0.000 2.916 162 H HA 0.367 4.923 4.556 -0.001 0.000 0.262 162 H C 1.666 177.017 175.328 0.038 0.000 1.178 162 H CA 0.075 56.141 56.048 0.031 0.000 1.090 162 H CB 1.011 30.773 29.762 0.000 0.000 1.657 162 H HN 0.258 nan 8.280 nan 0.000 0.601 163 G N 1.046 109.922 108.800 0.126 0.000 2.141 163 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.231 163 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.231 163 G C -0.131 174.811 174.900 0.070 0.000 0.984 163 G CA -0.180 44.990 45.100 0.118 0.000 0.660 163 G HN 0.173 nan 8.290 nan 0.000 0.525 164 I N 1.865 122.478 120.570 0.072 0.000 2.396 164 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 164 I C 1.413 177.549 176.117 0.033 0.000 1.056 164 I CA -1.222 60.096 61.300 0.029 0.000 1.365 164 I CB 0.560 38.583 38.000 0.038 0.000 1.407 164 I HN 0.070 nan 8.210 nan 0.000 0.509 165 I N 6.916 127.470 120.570 -0.026 0.000 2.741 165 I HA -0.111 4.058 4.170 -0.002 0.000 0.288 165 I C 1.349 177.477 176.117 0.019 0.000 1.192 165 I CA 0.363 61.653 61.300 -0.016 0.000 1.426 165 I CB 0.438 38.361 38.000 -0.127 0.000 1.367 165 I HN 0.584 nan 8.210 nan 0.000 0.563 166 Q N 5.691 125.532 119.800 0.070 0.000 2.391 166 Q HA 0.358 4.697 4.340 -0.002 0.000 0.243 166 Q C -0.365 175.668 176.000 0.055 0.000 0.874 166 Q CA 0.472 56.316 55.803 0.068 0.000 0.950 166 Q CB 1.035 29.833 28.738 0.100 0.000 1.103 166 Q HN 0.515 nan 8.270 nan 0.000 0.544 167 L N -0.253 121.019 121.223 0.083 0.000 2.445 167 L HA 0.489 4.828 4.340 -0.002 0.000 0.262 167 L C -1.480 175.515 176.870 0.207 0.000 0.974 167 L CA -0.468 54.435 54.840 0.105 0.000 0.822 167 L CB 2.558 44.646 42.059 0.049 0.000 1.339 167 L HN -0.128 nan 8.230 nan 0.000 0.409 168 F N 1.733 121.685 119.950 0.003 0.000 2.730 168 F HA 0.511 5.037 4.527 -0.001 0.000 0.335 168 F C 0.145 175.977 175.800 0.052 0.000 1.212 168 F CA -0.557 57.455 58.000 0.020 0.000 1.016 168 F CB 1.662 40.675 39.000 0.021 0.000 1.290 168 F HN 0.494 nan 8.300 nan 0.000 0.495 169 S N 2.411 118.030 115.700 -0.134 0.000 2.624 169 S HA 0.221 4.690 4.470 -0.002 0.000 0.263 169 S C 1.102 175.676 174.600 -0.043 0.000 1.287 169 S CA 0.059 58.230 58.200 -0.047 0.000 0.990 169 S CB 1.334 64.511 63.200 -0.039 0.000 0.950 169 S HN 0.647 nan 8.310 nan 0.000 0.561 170 T N 1.703 116.263 114.554 0.011 0.000 2.720 170 T HA -0.112 4.237 4.350 -0.002 0.000 0.268 170 T C 2.090 176.790 174.700 0.001 0.000 1.037 170 T CA 1.784 63.900 62.100 0.028 0.000 1.144 170 T CB -0.929 67.957 68.868 0.029 0.000 0.864 170 T HN 0.831 nan 8.240 nan 0.000 0.444 171 A N 1.171 123.977 122.820 -0.023 0.000 1.969 171 A HA 0.274 4.593 4.320 -0.002 0.000 0.218 171 A C 2.628 180.174 177.584 -0.063 0.000 1.169 171 A CA 1.576 53.593 52.037 -0.034 0.000 0.635 171 A CB -0.937 18.053 19.000 -0.018 0.000 0.810 171 A HN 0.501 nan 8.150 nan 0.000 0.445 172 A N 0.041 122.773 122.820 -0.147 0.000 1.933 172 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 172 A C 1.892 179.431 177.584 -0.074 0.000 1.175 172 A CA 1.633 53.511 52.037 -0.265 0.000 0.628 172 A CB -0.473 17.927 19.000 -1.000 0.000 0.814 172 A HN 0.646 nan 8.150 nan 0.000 0.444 173 E N -0.904 119.310 120.200 0.025 0.000 2.051 173 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 173 E C 2.334 179.045 176.600 0.185 0.000 0.991 173 E CA 1.275 57.856 56.400 0.303 0.000 0.799 173 E CB -0.132 29.710 29.700 0.238 0.000 0.748 173 E HN 0.410 nan 8.360 nan 0.000 0.449 174 R N 0.411 120.950 120.500 0.065 0.000 2.092 174 R HA -0.087 4.252 4.340 -0.002 0.000 0.231 174 R C 2.132 178.400 176.300 -0.054 0.000 1.119 174 R CA 0.568 56.671 56.100 0.005 0.000 0.970 174 R CB -0.371 29.916 30.300 -0.022 0.000 0.864 174 R HN 0.111 nan 8.270 nan 0.000 0.440 175 L N -0.894 120.270 121.223 -0.099 0.000 2.007 175 L HA 0.029 4.368 4.340 -0.002 0.000 0.205 175 L C 1.473 178.167 176.870 -0.293 0.000 1.073 175 L CA 1.842 56.492 54.840 -0.316 0.000 0.744 175 L CB -0.577 41.199 42.059 -0.472 0.000 0.898 175 L HN 0.131 nan 8.230 nan 0.000 0.435 176 F N -0.445 119.579 119.950 0.124 0.000 2.615 176 F HA 0.268 4.794 4.527 -0.001 0.000 0.297 176 F C 2.024 177.925 175.800 0.169 0.000 1.124 176 F CA 0.804 58.992 58.000 0.313 0.000 1.451 176 F CB -0.191 39.201 39.000 0.654 0.000 1.103 176 F HN 0.304 nan 8.300 nan 0.000 0.569 177 G N -0.806 108.144 108.800 0.249 0.000 2.268 177 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.240 177 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.240 177 G C 0.063 174.965 174.900 0.002 0.000 1.010 177 G CA -0.271 44.838 45.100 0.015 0.000 0.618 177 G HN 0.245 nan 8.290 nan 0.000 0.516 178 W N 2.681 124.127 121.300 0.242 0.000 2.218 178 W HA 0.558 5.217 4.660 -0.002 0.000 0.326 178 W C 1.269 177.881 176.519 0.155 0.000 1.276 178 W CA 0.168 57.575 57.345 0.104 0.000 1.210 178 W CB 0.776 30.176 29.460 -0.100 0.000 1.143 178 W HN 0.502 nan 8.180 nan 0.000 0.563 179 S N 1.014 116.897 115.700 0.305 0.000 2.593 179 S HA 0.034 4.503 4.470 -0.002 0.000 0.269 179 S C 1.109 175.847 174.600 0.229 0.000 1.334 179 S CA -0.287 58.054 58.200 0.236 0.000 1.015 179 S CB 1.400 64.689 63.200 0.149 0.000 0.912 179 S HN 0.715 nan 8.310 nan 0.000 0.541 180 E N 1.015 121.371 120.200 0.261 0.000 2.097 180 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 180 E C 1.724 178.360 176.600 0.060 0.000 1.000 180 E CA 1.539 58.071 56.400 0.220 0.000 0.804 180 E CB -0.312 29.514 29.700 0.210 0.000 0.740 180 E HN 0.774 nan 8.360 nan 0.000 0.454 181 L N 0.464 121.725 121.223 0.063 0.000 2.012 181 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 181 L C 2.508 179.371 176.870 -0.013 0.000 1.073 181 L CA 1.725 56.580 54.840 0.025 0.000 0.748 181 L CB -0.491 41.591 42.059 0.038 0.000 0.891 181 L HN 0.244 nan 8.230 nan 0.000 0.431 182 E N -0.125 120.086 120.200 0.017 0.000 2.110 182 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 182 E C 2.254 178.731 176.600 -0.205 0.000 0.988 182 E CA 1.122 57.525 56.400 0.005 0.000 0.804 182 E CB -0.135 29.699 29.700 0.224 0.000 0.745 182 E HN 0.505 nan 8.360 nan 0.000 0.458 183 A N 1.342 123.957 122.820 -0.343 0.000 1.898 183 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 183 A C 1.345 178.655 177.584 -0.456 0.000 1.181 183 A CA 0.390 51.999 52.037 -0.713 0.000 0.620 183 A CB -0.428 17.651 19.000 -1.535 0.000 0.819 183 A HN 0.088 nan 8.150 nan 0.000 0.442 184 I N -0.358 120.060 120.570 -0.252 0.000 2.710 184 I HA 0.235 4.404 4.170 -0.002 0.000 0.286 184 I C 1.634 177.671 176.117 -0.134 0.000 1.181 184 I CA 1.271 62.490 61.300 -0.134 0.000 1.430 184 I CB 0.424 38.396 38.000 -0.047 0.000 1.367 184 I HN 0.556 nan 8.210 nan 0.000 0.577 185 G N 4.034 112.773 108.800 -0.102 0.000 2.241 185 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 185 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 185 G C 0.258 175.082 174.900 -0.125 0.000 0.998 185 G CA -0.346 44.703 45.100 -0.086 0.000 0.621 185 G HN 0.608 nan 8.290 nan 0.000 0.519 186 Q N 0.393 120.069 119.800 -0.206 0.000 2.260 186 Q HA 0.360 4.699 4.340 -0.002 0.000 0.238 186 Q C 0.068 175.942 176.000 -0.210 0.000 0.948 186 Q CA -0.749 54.904 55.803 -0.251 0.000 0.895 186 Q CB 0.734 29.215 28.738 -0.427 0.000 1.218 186 Q HN 0.262 nan 8.270 nan 0.000 0.470 187 N N 0.881 119.472 118.700 -0.182 0.000 2.497 187 N HA -0.059 4.680 4.740 -0.002 0.000 0.268 187 N C 0.751 176.140 175.510 -0.202 0.000 1.171 187 N CA 0.161 53.129 53.050 -0.137 0.000 0.948 187 N CB 1.457 39.886 38.487 -0.098 0.000 1.069 187 N HN 0.463 nan 8.380 nan 0.000 0.460 188 V N 4.080 123.895 119.914 -0.166 0.000 2.660 188 V HA -0.301 3.818 4.120 -0.002 0.000 0.257 188 V C 1.865 177.775 176.094 -0.307 0.000 1.088 188 V CA 2.333 64.496 62.300 -0.229 0.000 1.106 188 V CB -0.712 31.017 31.823 -0.156 0.000 0.686 188 V HN 0.830 nan 8.190 nan 0.000 0.481 189 N N 1.497 120.041 118.700 -0.260 0.000 2.519 189 N HA -0.189 4.549 4.740 -0.002 0.000 0.186 189 N C 1.580 176.986 175.510 -0.174 0.000 1.062 189 N CA 2.001 54.907 53.050 -0.241 0.000 0.910 189 N CB -1.142 37.268 38.487 -0.128 0.000 0.958 189 N HN 0.735 nan 8.380 nan 0.000 0.445 190 I N -2.557 117.891 120.570 -0.204 0.000 2.567 190 I HA -0.065 4.104 4.170 -0.002 0.000 0.257 190 I C 1.131 177.214 176.117 -0.055 0.000 1.184 190 I CA 1.159 62.359 61.300 -0.166 0.000 1.451 190 I CB -0.243 37.548 38.000 -0.348 0.000 1.089 190 I HN 0.021 nan 8.210 nan 0.000 0.441 191 L N 1.932 123.077 121.223 -0.129 0.000 2.629 191 L HA 0.356 4.695 4.340 -0.002 0.000 0.230 191 L C 0.470 177.380 176.870 0.066 0.000 1.151 191 L CA -0.149 54.672 54.840 -0.032 0.000 0.924 191 L CB -0.485 41.337 42.059 -0.395 0.000 1.137 191 L HN 0.445 nan 8.230 nan 0.000 0.457 192 M N -1.677 117.926 119.600 0.005 0.000 2.593 192 M HA 0.677 5.156 4.480 -0.002 0.000 0.290 192 M C -2.994 173.310 176.300 0.007 0.000 1.244 192 M CA -1.939 53.356 55.300 -0.008 0.000 0.857 192 M CB 2.429 34.996 32.600 -0.055 0.000 1.738 192 M HN -0.344 nan 8.290 nan 0.000 0.461 193 P HA 0.245 nan 4.420 nan 0.000 0.277 193 P C -0.953 176.352 177.300 0.009 0.000 1.271 193 P CA -0.120 62.986 63.100 0.011 0.000 0.795 193 P CB 0.528 32.229 31.700 0.001 0.000 1.101 194 E N 1.007 121.214 120.200 0.011 0.000 2.390 194 E HA 0.089 4.438 4.350 -0.002 0.000 0.261 194 E C -1.255 175.355 176.600 0.017 0.000 1.076 194 E CA -1.265 55.141 56.400 0.010 0.000 0.905 194 E CB -0.058 29.646 29.700 0.007 0.000 0.984 194 E HN 0.431 nan 8.360 nan 0.000 0.427 195 P HA 0.018 nan 4.420 nan 0.000 0.245 195 P C 0.234 177.552 177.300 0.031 0.000 1.206 195 P CA 0.298 63.410 63.100 0.021 0.000 0.781 195 P CB 0.553 32.270 31.700 0.028 0.000 0.994 196 D N 0.983 121.425 120.400 0.071 0.000 2.123 196 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 196 D C 2.080 178.405 176.300 0.041 0.000 0.992 196 D CA 1.005 55.089 54.000 0.139 0.000 0.833 196 D CB -0.325 40.590 40.800 0.191 0.000 0.954 196 D HN 0.192 nan 8.370 nan 0.000 0.455 197 R N 0.630 121.133 120.500 0.006 0.000 2.113 197 R HA -0.143 4.196 4.340 -0.002 0.000 0.244 197 R C 2.176 178.447 176.300 -0.049 0.000 1.142 197 R CA 1.847 57.929 56.100 -0.030 0.000 0.953 197 R CB -0.148 30.137 30.300 -0.025 0.000 0.860 197 R HN -0.032 nan 8.270 nan 0.000 0.438 198 S N -0.263 115.404 115.700 -0.056 0.000 2.406 198 S HA 0.021 4.490 4.470 -0.002 0.000 0.228 198 S C 1.608 176.122 174.600 -0.144 0.000 1.020 198 S CA 0.854 59.008 58.200 -0.077 0.000 0.965 198 S CB 0.006 63.173 63.200 -0.055 0.000 0.798 198 S HN 0.401 nan 8.310 nan 0.000 0.488 199 R N -0.247 120.112 120.500 -0.234 0.000 2.280 199 R HA 0.170 4.509 4.340 -0.002 0.000 0.195 199 R C 1.851 177.603 176.300 -0.914 0.000 0.935 199 R CA 0.118 55.923 56.100 -0.491 0.000 1.033 199 R CB -0.208 29.799 30.300 -0.488 0.000 0.964 199 R HN 0.482 nan 8.270 nan 0.000 0.489 200 H N 1.587 120.249 119.070 -0.680 0.000 2.353 200 H HA -0.110 4.445 4.556 -0.002 0.000 0.300 200 H C 0.826 175.961 175.328 -0.322 0.000 1.090 200 H CA 1.572 57.286 56.048 -0.557 0.000 1.327 200 H CB 0.438 30.092 29.762 -0.180 0.000 1.383 200 H HN 0.103 nan 8.280 nan 0.000 0.508 201 D N -0.136 120.167 120.400 -0.163 0.000 2.123 201 D HA -0.154 4.484 4.640 -0.002 0.000 0.196 201 D C 2.418 178.623 176.300 -0.158 0.000 0.992 201 D CA 1.616 55.551 54.000 -0.108 0.000 0.833 201 D CB -0.363 40.406 40.800 -0.052 0.000 0.954 201 D HN 0.460 nan 8.370 nan 0.000 0.455 202 S N -0.367 115.193 115.700 -0.234 0.000 2.423 202 S HA -0.177 4.292 4.470 -0.002 0.000 0.231 202 S C 1.991 176.533 174.600 -0.096 0.000 1.014 202 S CA 0.522 58.624 58.200 -0.163 0.000 0.965 202 S CB -0.527 62.576 63.200 -0.163 0.000 0.785 202 S HN 0.169 nan 8.310 nan 0.000 0.495 203 Y N 1.973 122.147 120.300 -0.210 0.000 2.163 203 Y HA 0.169 4.718 4.550 -0.001 0.000 0.288 203 Y C 2.370 178.132 175.900 -0.230 0.000 1.136 203 Y CA -0.150 57.794 58.100 -0.260 0.000 1.147 203 Y CB -0.960 37.253 38.460 -0.411 0.000 0.987 203 Y HN 0.263 nan 8.280 nan 0.000 0.509 204 I N -1.044 119.436 120.570 -0.150 0.000 2.179 204 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 204 I C 2.659 178.766 176.117 -0.016 0.000 1.088 204 I CA 1.829 63.037 61.300 -0.154 0.000 1.357 204 I CB -0.664 37.234 38.000 -0.170 0.000 1.051 204 I HN 0.163 nan 8.210 nan 0.000 0.409 205 S N 1.338 117.033 115.700 -0.008 0.000 2.370 205 S HA -0.206 4.263 4.470 -0.002 0.000 0.226 205 S C 2.193 176.811 174.600 0.030 0.000 1.033 205 S CA 1.536 59.750 58.200 0.023 0.000 1.011 205 S CB -0.224 62.987 63.200 0.017 0.000 0.852 205 S HN 0.423 nan 8.310 nan 0.000 0.457 206 R N -0.907 119.618 120.500 0.041 0.000 2.092 206 R HA -0.074 4.265 4.340 -0.002 0.000 0.231 206 R C 2.256 178.597 176.300 0.069 0.000 1.119 206 R CA 1.537 57.668 56.100 0.053 0.000 0.970 206 R CB -1.049 29.289 30.300 0.064 0.000 0.864 206 R HN 0.515 nan 8.270 nan 0.000 0.440 207 Y N 2.490 122.790 120.300 0.000 0.000 2.097 207 Y HA -0.184 4.365 4.550 -0.002 0.000 0.282 207 Y C 2.411 178.327 175.900 0.026 0.000 1.152 207 Y CA 1.529 59.631 58.100 0.003 0.000 1.136 207 Y CB -0.119 38.296 38.460 -0.076 0.000 0.975 207 Y HN -0.097 nan 8.280 nan 0.000 0.498 208 R N -0.916 119.578 120.500 -0.009 0.000 2.091 208 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 208 R C 2.173 178.413 176.300 -0.100 0.000 1.136 208 R CA 2.012 58.084 56.100 -0.046 0.000 0.959 208 R CB -0.848 29.480 30.300 0.047 0.000 0.856 208 R HN 0.334 nan 8.270 nan 0.000 0.437 209 T N 0.022 114.539 114.554 -0.061 0.000 2.643 209 T HA -0.153 4.196 4.350 -0.002 0.000 0.264 209 T C 2.056 176.702 174.700 -0.090 0.000 1.045 209 T CA 2.141 64.209 62.100 -0.054 0.000 1.155 209 T CB -0.321 68.535 68.868 -0.019 0.000 0.863 209 T HN 0.538 nan 8.240 nan 0.000 0.420 210 T N -1.552 112.936 114.554 -0.108 0.000 3.031 210 T HA 0.186 4.535 4.350 -0.002 0.000 0.254 210 T C 1.374 175.968 174.700 -0.177 0.000 1.060 210 T CA 0.873 62.914 62.100 -0.098 0.000 1.135 210 T CB -0.143 68.709 68.868 -0.027 0.000 0.896 210 T HN 0.207 nan 8.240 nan 0.000 0.472 211 S N 0.933 116.400 115.700 -0.388 0.000 3.228 211 S HA -0.108 4.361 4.470 -0.002 0.000 0.282 211 S C -0.754 173.725 174.600 -0.201 0.000 1.286 211 S CA 0.724 58.605 58.200 -0.533 0.000 1.066 211 S CB -1.504 61.537 63.200 -0.265 0.000 1.277 211 S HN 0.735 nan 8.310 nan 0.000 0.661 212 D N 2.409 122.769 120.400 -0.067 0.000 2.380 212 D HA 0.383 5.022 4.640 -0.002 0.000 0.230 212 D C -1.740 174.611 176.300 0.085 0.000 1.154 212 D CA -1.175 52.824 54.000 -0.001 0.000 0.859 212 D CB 1.048 41.829 40.800 -0.032 0.000 1.045 212 D HN 0.246 nan 8.370 nan 0.000 0.495 213 P HA 0.297 nan 4.420 nan 0.000 0.279 213 P C -0.247 176.895 177.300 -0.262 0.000 1.252 213 P CA -0.273 62.868 63.100 0.068 0.000 0.811 213 P CB 1.775 33.518 31.700 0.073 0.000 1.035 214 H N -0.269 118.768 119.070 -0.054 0.000 2.824 214 H HA 0.286 4.841 4.556 -0.002 0.000 0.238 214 H C 1.008 176.273 175.328 -0.105 0.000 0.931 214 H CA 0.512 56.510 56.048 -0.083 0.000 1.090 214 H CB 0.319 30.004 29.762 -0.128 0.000 1.433 214 H HN 0.163 nan 8.280 nan 0.000 0.437 215 I N -0.045 120.506 120.570 -0.032 0.000 4.338 215 I HA 0.133 4.302 4.170 -0.002 0.000 0.315 215 I C 0.061 176.134 176.117 -0.074 0.000 1.262 215 I CA 0.039 61.299 61.300 -0.066 0.000 1.298 215 I CB 0.711 38.653 38.000 -0.096 0.000 1.257 215 I HN 0.021 nan 8.210 nan 0.000 0.444 216 I N 2.204 122.688 120.570 -0.143 0.000 2.741 216 I HA 0.093 4.262 4.170 -0.002 0.000 0.288 216 I C 1.501 177.599 176.117 -0.031 0.000 1.192 216 I CA 1.044 62.274 61.300 -0.117 0.000 1.426 216 I CB -0.218 37.623 38.000 -0.265 0.000 1.367 216 I HN 0.563 nan 8.210 nan 0.000 0.563 217 G N 5.155 113.969 108.800 0.024 0.000 2.189 217 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.267 217 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.267 217 G C 0.614 175.538 174.900 0.040 0.000 0.975 217 G CA 0.717 45.843 45.100 0.043 0.000 0.644 217 G HN 0.649 nan 8.290 nan 0.000 0.537 218 I N -0.227 120.363 120.570 0.033 0.000 3.873 218 I HA 0.498 4.666 4.170 -0.002 0.000 0.284 218 I C 1.504 177.664 176.117 0.071 0.000 1.186 218 I CA 0.866 62.188 61.300 0.036 0.000 1.362 218 I CB 0.584 38.587 38.000 0.006 0.000 1.432 218 I HN 1.021 nan 8.210 nan 0.000 0.454 219 G N 2.186 111.016 108.800 0.049 0.000 2.721 219 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.686 219 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.686 219 G C -0.613 174.246 174.900 -0.069 0.000 1.236 219 G CA -0.537 44.578 45.100 0.024 0.000 0.786 219 G HN 0.424 nan 8.290 nan 0.000 0.616 220 R N 0.390 120.680 120.500 -0.350 0.000 2.629 220 R HA 0.529 4.868 4.340 -0.002 0.000 0.266 220 R C -0.495 175.638 176.300 -0.279 0.000 1.051 220 R CA -1.143 54.843 56.100 -0.190 0.000 0.895 220 R CB 1.105 31.334 30.300 -0.117 0.000 1.246 220 R HN 0.624 nan 8.270 nan 0.000 0.459 221 I N 5.094 125.643 120.570 -0.035 0.000 2.379 221 I HA 0.230 4.399 4.170 -0.002 0.000 0.290 221 I C 0.458 176.564 176.117 -0.019 0.000 1.063 221 I CA -0.314 60.998 61.300 0.019 0.000 1.351 221 I CB 1.039 39.099 38.000 0.099 0.000 1.410 221 I HN 0.390 nan 8.210 nan 0.000 0.505 222 V N 2.239 122.134 119.914 -0.032 0.000 3.119 222 V HA 0.651 4.770 4.120 -0.002 0.000 0.311 222 V C -0.182 175.874 176.094 -0.063 0.000 1.259 222 V CA -0.594 61.681 62.300 -0.041 0.000 1.067 222 V CB 1.936 33.733 31.823 -0.044 0.000 1.123 222 V HN 0.564 nan 8.190 nan 0.000 0.463 223 T N 0.936 115.434 114.554 -0.093 0.000 2.824 223 T HA 0.772 5.121 4.350 -0.002 0.000 0.280 223 T C 0.051 174.584 174.700 -0.278 0.000 0.995 223 T CA 0.229 62.219 62.100 -0.183 0.000 1.009 223 T CB 1.146 69.945 68.868 -0.114 0.000 0.955 223 T HN 1.323 nan 8.240 nan 0.000 0.452 224 G N 1.592 110.000 108.800 -0.654 0.000 2.453 224 G HA2 0.650 4.609 3.960 -0.002 0.000 0.323 224 G HA3 0.650 4.609 3.960 -0.002 0.000 0.323 224 G C -1.251 173.299 174.900 -0.583 0.000 1.198 224 G CA -0.693 44.024 45.100 -0.638 0.000 0.959 224 G HN 0.642 nan 8.290 nan 0.000 0.482 225 K N 1.110 121.524 120.400 0.024 0.000 2.292 225 K HA 0.410 4.729 4.320 -0.002 0.000 0.257 225 K C 0.132 177.038 176.600 0.510 0.000 0.940 225 K CA -0.711 55.694 56.287 0.196 0.000 0.811 225 K CB 1.385 33.971 32.500 0.143 0.000 1.120 225 K HN 0.497 nan 8.250 nan 0.000 0.428 226 R N 2.200 122.975 120.500 0.459 0.000 2.637 226 R HA 0.131 4.470 4.340 -0.002 0.000 0.269 226 R C 1.251 177.677 176.300 0.210 0.000 1.089 226 R CA -0.336 56.002 56.100 0.397 0.000 1.177 226 R CB 0.589 31.012 30.300 0.206 0.000 1.091 226 R HN 0.694 nan 8.270 nan 0.000 0.540 227 R N 1.219 121.663 120.500 -0.094 0.000 2.139 227 R HA -0.183 4.156 4.340 -0.002 0.000 0.243 227 R C 0.848 176.949 176.300 -0.332 0.000 1.145 227 R CA 2.286 57.985 56.100 -0.669 0.000 0.976 227 R CB -0.122 29.328 30.300 -1.415 0.000 0.866 227 R HN 0.681 nan 8.270 nan 0.000 0.449 228 D N -1.785 118.516 120.400 -0.166 0.000 2.328 228 D HA 0.068 4.707 4.640 -0.002 0.000 0.226 228 D C 1.076 177.363 176.300 -0.022 0.000 1.066 228 D CA 0.798 54.739 54.000 -0.099 0.000 0.861 228 D CB 0.421 41.174 40.800 -0.078 0.000 0.912 228 D HN 0.402 nan 8.370 nan 0.000 0.521 229 G N 0.088 108.902 108.800 0.024 0.000 2.284 229 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.230 229 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.230 229 G C 0.585 175.529 174.900 0.074 0.000 1.021 229 G CA 0.363 45.495 45.100 0.054 0.000 0.619 229 G HN 0.766 nan 8.290 nan 0.000 0.510 230 T N 0.637 115.239 114.554 0.080 0.000 2.899 230 T HA 0.582 4.931 4.350 -0.002 0.000 0.295 230 T C 0.517 175.311 174.700 0.156 0.000 1.033 230 T CA 0.796 62.955 62.100 0.097 0.000 1.084 230 T CB 1.680 70.598 68.868 0.083 0.000 0.979 230 T HN 1.232 nan 8.240 nan 0.000 0.532 231 T N -0.650 113.982 114.554 0.130 0.000 2.949 231 T HA 0.797 5.146 4.350 -0.002 0.000 0.287 231 T C -0.745 174.059 174.700 0.174 0.000 1.034 231 T CA -1.053 61.100 62.100 0.088 0.000 1.018 231 T CB 1.260 70.127 68.868 -0.001 0.000 1.135 231 T HN 1.033 nan 8.240 nan 0.000 0.532 232 F N -2.124 117.835 119.950 0.016 0.000 2.690 232 F HA 0.666 5.192 4.527 -0.002 0.000 0.311 232 F C -3.335 172.469 175.800 0.006 0.000 1.111 232 F CA -2.349 55.648 58.000 -0.005 0.000 1.003 232 F CB 0.589 39.562 39.000 -0.044 0.000 1.283 232 F HN 0.457 nan 8.300 nan 0.000 0.442 233 P HA 0.427 nan 4.420 nan 0.000 0.275 233 P C -1.128 176.291 177.300 0.197 0.000 1.227 233 P CA -0.154 62.996 63.100 0.083 0.000 0.781 233 P CB 1.611 33.364 31.700 0.089 0.000 0.906 234 M N 0.350 120.021 119.600 0.119 0.000 2.465 234 M HA 0.439 4.918 4.480 -0.002 0.000 0.284 234 M C -1.124 175.274 176.300 0.164 0.000 1.212 234 M CA -0.894 54.529 55.300 0.204 0.000 0.910 234 M CB 2.654 35.408 32.600 0.257 0.000 1.725 234 M HN 0.260 nan 8.290 nan 0.000 0.477 235 H N 2.269 121.406 119.070 0.110 0.000 2.473 235 H HA 0.680 5.235 4.556 -0.002 0.000 0.327 235 H C -2.119 173.279 175.328 0.116 0.000 1.105 235 H CA -0.559 55.543 56.048 0.091 0.000 1.280 235 H CB 1.911 31.717 29.762 0.072 0.000 1.450 235 H HN 0.757 nan 8.280 nan 0.000 0.492 236 L N 3.857 124.835 121.223 -0.409 0.000 2.333 236 L HA 0.349 4.688 4.340 -0.002 0.000 0.280 236 L C -0.988 175.783 176.870 -0.165 0.000 1.004 236 L CA -0.176 54.578 54.840 -0.142 0.000 0.820 236 L CB 1.714 43.712 42.059 -0.103 0.000 1.247 236 L HN 0.472 nan 8.230 nan 0.000 0.416 237 S N 5.616 121.390 115.700 0.123 0.000 2.536 237 S HA 0.787 5.256 4.470 -0.002 0.000 0.298 237 S C -0.898 173.828 174.600 0.209 0.000 1.083 237 S CA -0.579 57.736 58.200 0.190 0.000 0.995 237 S CB 1.698 65.084 63.200 0.311 0.000 1.058 237 S HN 0.430 nan 8.310 nan 0.000 0.488 238 I N 1.875 122.536 120.570 0.152 0.000 2.533 238 I HA 0.547 4.716 4.170 -0.002 0.000 0.290 238 I C 0.470 176.687 176.117 0.168 0.000 1.056 238 I CA -0.380 60.994 61.300 0.123 0.000 1.057 238 I CB 1.401 39.402 38.000 0.002 0.000 1.240 238 I HN 0.777 nan 8.210 nan 0.000 0.423 239 G N 3.653 112.589 108.800 0.226 0.000 2.489 239 G HA2 0.614 4.573 3.960 -0.002 0.000 0.327 239 G HA3 0.614 4.573 3.960 -0.002 0.000 0.327 239 G C -1.151 173.894 174.900 0.242 0.000 1.189 239 G CA -0.370 44.862 45.100 0.221 0.000 0.962 239 G HN 0.610 nan 8.290 nan 0.000 0.486 240 E N -0.602 119.713 120.200 0.191 0.000 2.207 240 E HA 0.647 4.996 4.350 -0.002 0.000 0.270 240 E C -0.973 175.647 176.600 0.033 0.000 0.927 240 E CA -0.856 55.608 56.400 0.107 0.000 0.799 240 E CB 1.726 31.534 29.700 0.179 0.000 1.172 240 E HN 0.387 nan 8.360 nan 0.000 0.404 241 M N 2.587 122.157 119.600 -0.051 0.000 2.433 241 M HA 0.313 4.792 4.480 -0.002 0.000 0.290 241 M C -2.069 174.239 176.300 0.014 0.000 1.173 241 M CA -0.492 54.814 55.300 0.010 0.000 0.905 241 M CB 2.226 34.846 32.600 0.035 0.000 1.692 241 M HN 0.279 nan 8.290 nan 0.000 0.462 242 Q N 2.204 122.025 119.800 0.035 0.000 2.293 242 Q HA 0.659 4.998 4.340 -0.002 0.000 0.261 242 Q C -1.311 174.739 176.000 0.084 0.000 0.960 242 Q CA -0.296 55.546 55.803 0.065 0.000 0.882 242 Q CB 1.961 30.715 28.738 0.027 0.000 1.275 242 Q HN 0.783 nan 8.270 nan 0.000 0.445 243 S N 0.196 115.991 115.700 0.158 0.000 2.575 243 S HA 0.568 5.037 4.470 -0.002 0.000 0.278 243 S C 0.200 174.877 174.600 0.129 0.000 1.139 243 S CA 0.275 58.513 58.200 0.064 0.000 0.954 243 S CB 1.016 64.142 63.200 -0.123 0.000 1.054 243 S HN 0.892 nan 8.310 nan 0.000 0.483 244 G N 2.700 111.538 108.800 0.063 0.000 2.356 244 G HA2 0.011 3.970 3.960 -0.002 0.000 0.296 244 G HA3 0.011 3.970 3.960 -0.002 0.000 0.296 244 G C 1.322 176.264 174.900 0.070 0.000 1.022 244 G CA 0.896 46.033 45.100 0.062 0.000 0.961 244 G HN 2.277 nan 8.290 nan 0.000 0.510 245 G N -1.869 106.964 108.800 0.055 0.000 2.168 245 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.263 245 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.263 245 G C 0.086 174.998 174.900 0.021 0.000 0.977 245 G CA 1.081 46.201 45.100 0.034 0.000 0.659 245 G HN 0.986 nan 8.290 nan 0.000 0.533 246 E N 0.403 120.627 120.200 0.040 0.000 2.288 246 E HA 0.442 4.791 4.350 -0.002 0.000 0.268 246 E C -2.644 173.863 176.600 -0.155 0.000 0.885 246 E CA -1.914 54.449 56.400 -0.062 0.000 0.767 246 E CB 2.617 32.268 29.700 -0.082 0.000 1.220 246 E HN 0.147 nan 8.360 nan 0.000 0.427 247 P HA 0.193 nan 4.420 nan 0.000 0.276 247 P C -1.055 175.727 177.300 -0.863 0.000 1.230 247 P CA 0.079 62.903 63.100 -0.461 0.000 0.776 247 P CB 0.362 31.820 31.700 -0.402 0.000 0.888 248 Y N 1.643 121.632 120.300 -0.518 0.000 2.570 248 Y HA 0.556 5.105 4.550 -0.002 0.000 0.345 248 Y C 0.112 175.556 175.900 -0.760 0.000 1.014 248 Y CA -0.611 57.205 58.100 -0.474 0.000 1.063 248 Y CB 1.714 40.054 38.460 -0.199 0.000 1.272 248 Y HN 0.211 nan 8.280 nan 0.000 0.477 249 F N 0.068 120.096 119.950 0.130 0.000 2.520 249 F HA 0.567 5.092 4.527 -0.002 0.000 0.322 249 F C -0.211 175.606 175.800 0.028 0.000 1.103 249 F CA -1.013 57.022 58.000 0.057 0.000 0.926 249 F CB 2.223 41.227 39.000 0.007 0.000 1.154 249 F HN 0.340 nan 8.300 nan 0.000 0.453 250 T N -0.306 114.341 114.554 0.154 0.000 2.771 250 T HA 0.775 5.124 4.350 -0.002 0.000 0.281 250 T C -0.146 174.427 174.700 -0.212 0.000 0.982 250 T CA -0.831 61.232 62.100 -0.063 0.000 0.978 250 T CB 1.482 70.338 68.868 -0.020 0.000 0.930 250 T HN 0.875 nan 8.240 nan 0.000 0.447 251 G N 1.892 110.445 108.800 -0.411 0.000 2.513 251 G HA2 0.665 4.624 3.960 -0.002 0.000 0.317 251 G HA3 0.665 4.624 3.960 -0.002 0.000 0.317 251 G C -1.379 173.138 174.900 -0.639 0.000 1.277 251 G CA -0.877 44.024 45.100 -0.331 0.000 0.955 251 G HN 0.637 nan 8.290 nan 0.000 0.484 252 F N 1.017 121.023 119.950 0.093 0.000 2.482 252 F HA 0.566 5.092 4.527 -0.001 0.000 0.331 252 F C -0.026 175.850 175.800 0.127 0.000 1.115 252 F CA -0.893 57.166 58.000 0.098 0.000 0.955 252 F CB 2.874 41.928 39.000 0.089 0.000 1.136 252 F HN 0.207 nan 8.300 nan 0.000 0.452 253 V N 3.941 124.020 119.914 0.275 0.000 2.443 253 V HA 0.440 4.559 4.120 -0.002 0.000 0.293 253 V C -0.430 175.794 176.094 0.217 0.000 1.021 253 V CA -0.841 61.613 62.300 0.256 0.000 0.848 253 V CB 1.827 33.850 31.823 0.332 0.000 0.998 253 V HN 0.666 nan 8.190 nan 0.000 0.424 254 R N 2.751 123.384 120.500 0.223 0.000 2.229 254 R HA 0.329 4.668 4.340 -0.002 0.000 0.332 254 R C -0.654 175.739 176.300 0.154 0.000 0.989 254 R CA -0.619 55.579 56.100 0.163 0.000 0.842 254 R CB 0.849 31.255 30.300 0.176 0.000 1.119 254 R HN 0.787 nan 8.270 nan 0.000 0.456 255 D N 4.390 124.830 120.400 0.066 0.000 2.343 255 D HA 0.005 4.644 4.640 -0.002 0.000 0.255 255 D C 0.778 177.115 176.300 0.061 0.000 1.187 255 D CA 0.010 54.032 54.000 0.038 0.000 0.875 255 D CB 0.995 41.678 40.800 -0.194 0.000 1.136 255 D HN 0.528 nan 8.370 nan 0.000 0.469 256 L N 2.717 124.016 121.223 0.127 0.000 2.509 256 L HA 0.067 4.406 4.340 -0.002 0.000 0.222 256 L C 1.554 178.457 176.870 0.056 0.000 1.123 256 L CA 0.195 55.088 54.840 0.088 0.000 0.856 256 L CB -0.539 41.583 42.059 0.105 0.000 0.985 256 L HN 0.484 nan 8.230 nan 0.000 0.456 257 T N 0.000 114.585 114.554 0.051 0.000 3.816 257 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 257 T CA 0.000 62.111 62.100 0.019 0.000 1.349 257 T CB 0.000 68.874 68.868 0.011 0.000 0.612 257 T HN 0.000 nan 8.240 nan 0.000 0.658