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 2fnj_1_C DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SGPXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.167 176.300 -0.221 0.000 1.140 17 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 17 M CB 0.000 32.604 32.600 0.007 0.000 1.302 18 Y N 0.920 121.213 120.300 -0.012 0.000 2.528 18 Y HA 0.705 5.138 4.550 -0.194 0.000 0.335 18 Y C -0.201 175.710 175.900 0.019 0.000 1.093 18 Y CA -0.474 57.625 58.100 -0.001 0.000 1.134 18 Y CB 1.761 40.225 38.460 0.007 0.000 1.253 18 Y HN 0.177 nan 8.280 nan 0.000 0.478 19 V N -0.690 119.348 119.914 0.206 0.000 2.962 19 V HA 0.627 4.630 4.120 -0.194 0.000 0.313 19 V C -1.208 175.000 176.094 0.190 0.000 1.099 19 V CA -1.438 60.953 62.300 0.152 0.000 0.971 19 V CB 1.951 33.837 31.823 0.105 0.000 1.028 19 V HN 0.733 nan 8.190 nan 0.000 0.430 20 K N 3.017 123.510 120.400 0.155 0.000 2.265 20 K HA 0.691 4.894 4.320 -0.194 0.000 0.267 20 K C -1.403 175.319 176.600 0.203 0.000 0.994 20 K CA -0.696 55.693 56.287 0.171 0.000 0.860 20 K CB 1.299 33.865 32.500 0.110 0.000 1.099 20 K HN 0.841 nan 8.250 nan 0.000 0.448 21 L N 6.620 128.031 121.223 0.313 0.000 2.287 21 L HA 0.488 4.711 4.340 -0.194 0.000 0.287 21 L C -0.360 176.784 176.870 0.456 0.000 1.022 21 L CA -0.864 54.223 54.840 0.413 0.000 0.814 21 L CB 1.316 43.699 42.059 0.540 0.000 1.217 21 L HN 0.547 nan 8.230 nan 0.000 0.420 22 I N 2.370 123.150 120.570 0.350 0.000 2.378 22 I HA 0.257 4.311 4.170 -0.194 0.000 0.291 22 I C 0.660 177.021 176.117 0.406 0.000 0.992 22 I CA -0.303 61.183 61.300 0.311 0.000 1.154 22 I CB 1.986 40.070 38.000 0.139 0.000 1.315 22 I HN 0.668 nan 8.210 nan 0.000 0.448 23 S N 3.163 119.125 115.700 0.436 0.000 2.624 23 S HA 0.119 4.472 4.470 -0.194 0.000 0.263 23 S C 1.336 176.093 174.600 0.262 0.000 1.287 23 S CA -0.102 58.333 58.200 0.392 0.000 0.990 23 S CB 1.435 64.899 63.200 0.441 0.000 0.950 23 S HN 0.764 nan 8.310 nan 0.000 0.561 24 S N 0.360 116.187 115.700 0.212 0.000 2.399 24 S HA -0.177 4.176 4.470 -0.194 0.000 0.231 24 S C 1.049 175.727 174.600 0.130 0.000 1.022 24 S CA 1.156 59.442 58.200 0.145 0.000 0.983 24 S CB -0.900 62.364 63.200 0.106 0.000 0.803 24 S HN 0.903 nan 8.310 nan 0.000 0.480 25 D N 0.336 120.836 120.400 0.167 0.000 2.336 25 D HA 0.253 4.776 4.640 -0.194 0.000 0.228 25 D C 1.266 177.640 176.300 0.124 0.000 1.120 25 D CA 0.477 54.569 54.000 0.154 0.000 0.839 25 D CB -0.527 40.392 40.800 0.198 0.000 0.932 25 D HN 0.637 nan 8.370 nan 0.000 0.509 26 G N 0.520 109.384 108.800 0.107 0.000 2.143 26 G HA2 -0.251 3.592 3.960 -0.194 0.000 0.249 26 G HA3 -0.251 3.592 3.960 -0.194 0.000 0.249 26 G C 0.003 174.865 174.900 -0.064 0.000 0.981 26 G CA -0.207 44.904 45.100 0.018 0.000 0.665 26 G HN 0.567 nan 8.290 nan 0.000 0.528 27 H N 1.058 120.129 119.070 0.002 0.000 2.646 27 H HA 0.344 4.753 4.556 -0.246 0.000 0.325 27 H C 0.060 175.249 175.328 -0.232 0.000 1.075 27 H CA 0.243 56.184 56.048 -0.179 0.000 1.421 27 H CB 0.862 30.464 29.762 -0.265 0.000 1.461 27 H HN 0.465 nan 8.280 nan 0.000 0.525 28 E N 3.589 123.652 120.200 -0.228 0.000 2.109 28 E HA 0.198 4.432 4.350 -0.194 0.000 0.278 28 E C -0.870 175.586 176.600 -0.240 0.000 0.954 28 E CA -0.440 55.892 56.400 -0.114 0.000 0.779 28 E CB 0.926 30.592 29.700 -0.056 0.000 1.093 28 E HN 0.317 nan 8.360 nan 0.000 0.401 29 F N 3.323 123.370 119.950 0.162 0.000 2.388 29 F HA 0.375 4.967 4.527 0.109 0.000 0.358 29 F C 0.253 176.153 175.800 0.166 0.000 1.122 29 F CA -0.712 57.385 58.000 0.162 0.000 1.056 29 F CB 0.762 39.870 39.000 0.179 0.000 1.155 29 F HN 0.267 nan 8.300 nan 0.000 0.461 30 I N 5.567 126.299 120.570 0.271 0.000 2.297 30 I HA 0.396 4.449 4.170 -0.194 0.000 0.291 30 I C -0.437 175.887 176.117 0.345 0.000 1.033 30 I CA -0.798 60.644 61.300 0.236 0.000 1.253 30 I CB 0.710 38.753 38.000 0.071 0.000 1.396 30 I HN 0.356 nan 8.210 nan 0.000 0.476 31 V N 2.801 122.949 119.914 0.390 0.000 3.001 31 V HA 0.532 4.535 4.120 -0.194 0.000 0.314 31 V C -0.221 175.961 176.094 0.147 0.000 1.099 31 V CA -1.255 61.248 62.300 0.338 0.000 0.989 31 V CB 1.798 33.814 31.823 0.322 0.000 1.040 31 V HN 0.568 nan 8.190 nan 0.000 0.434 32 K N 1.799 122.052 120.400 -0.245 0.000 2.448 32 K HA 0.162 4.365 4.320 -0.194 0.000 0.278 32 K C 1.166 177.601 176.600 -0.276 0.000 1.009 32 K CA 0.111 56.019 56.287 -0.633 0.000 0.995 32 K CB 0.793 32.745 32.500 -0.914 0.000 0.917 32 K HN 0.755 nan 8.250 nan 0.000 0.481 33 R N 2.431 122.797 120.500 -0.223 0.000 2.096 33 R HA -0.245 3.978 4.340 -0.194 0.000 0.240 33 R C 1.122 177.369 176.300 -0.088 0.000 1.139 33 R CA 1.978 58.015 56.100 -0.104 0.000 0.952 33 R CB 0.092 30.343 30.300 -0.082 0.000 0.854 33 R HN 0.585 nan 8.270 nan 0.000 0.436 34 E N -0.652 119.500 120.200 -0.079 0.000 2.118 34 E HA -0.188 4.046 4.350 -0.194 0.000 0.195 34 E C 1.884 178.505 176.600 0.035 0.000 0.992 34 E CA 1.570 57.962 56.400 -0.013 0.000 0.804 34 E CB -0.256 29.460 29.700 0.027 0.000 0.741 34 E HN 0.506 nan 8.360 nan 0.000 0.458 35 H N -0.301 118.674 119.070 -0.159 0.000 2.357 35 H HA 0.108 4.548 4.556 -0.193 0.000 0.301 35 H C 1.877 176.940 175.328 -0.443 0.000 1.082 35 H CA 1.286 57.234 56.048 -0.167 0.000 1.342 35 H CB -0.628 29.119 29.762 -0.025 0.000 1.389 35 H HN 0.229 nan 8.280 nan 0.000 0.511 36 A N 0.748 123.403 122.820 -0.274 0.000 2.019 36 A HA -0.071 4.132 4.320 -0.194 0.000 0.219 36 A C 2.204 179.458 177.584 -0.551 0.000 1.164 36 A CA 0.885 52.580 52.037 -0.569 0.000 0.644 36 A CB -0.795 18.123 19.000 -0.136 0.000 0.805 36 A HN 0.361 nan 8.150 nan 0.000 0.449 37 L N -0.321 120.719 121.223 -0.305 0.000 2.549 37 L HA -0.098 4.126 4.340 -0.194 0.000 0.229 37 L C 2.225 178.964 176.870 -0.218 0.000 1.158 37 L CA 1.021 55.739 54.840 -0.202 0.000 0.842 37 L CB -0.809 41.179 42.059 -0.118 0.000 0.952 37 L HN 0.309 nan 8.230 nan 0.000 0.452 38 T N -1.116 113.227 114.554 -0.352 0.000 2.881 38 T HA -0.143 4.091 4.350 -0.194 0.000 0.270 38 T C 1.181 175.844 174.700 -0.063 0.000 1.068 38 T CA 0.942 62.930 62.100 -0.188 0.000 1.131 38 T CB -0.085 68.704 68.868 -0.132 0.000 0.871 38 T HN 0.305 nan 8.240 nan 0.000 0.479 39 S N 0.632 116.239 115.700 -0.156 0.000 2.465 39 S HA 0.449 4.803 4.470 -0.194 0.000 0.279 39 S C 1.608 176.199 174.600 -0.014 0.000 1.201 39 S CA -0.390 57.829 58.200 0.030 0.000 1.053 39 S CB 1.113 64.396 63.200 0.138 0.000 0.953 39 S HN 0.329 nan 8.310 nan 0.000 0.488 40 G N 3.898 112.696 108.800 -0.004 0.000 2.442 40 G HA2 -0.177 3.667 3.960 -0.194 0.000 0.219 40 G HA3 -0.177 3.667 3.960 -0.194 0.000 0.219 40 G C 1.256 176.135 174.900 -0.036 0.000 1.141 40 G CA 1.392 46.477 45.100 -0.025 0.000 0.763 40 G HN 0.721 nan 8.290 nan 0.000 0.554 41 T N 1.267 115.794 114.554 -0.046 0.000 2.708 41 T HA -0.034 4.199 4.350 -0.194 0.000 0.266 41 T C 2.390 177.087 174.700 -0.004 0.000 1.037 41 T CA 0.983 63.039 62.100 -0.073 0.000 1.146 41 T CB -0.158 68.605 68.868 -0.175 0.000 0.865 41 T HN 0.245 nan 8.240 nan 0.000 0.435 42 I N 0.825 121.428 120.570 0.056 0.000 2.286 42 I HA -0.174 3.880 4.170 -0.194 0.000 0.248 42 I C 2.613 178.739 176.117 0.014 0.000 1.115 42 I CA 1.227 62.577 61.300 0.083 0.000 1.392 42 I CB -0.314 37.758 38.000 0.120 0.000 1.065 42 I HN 0.208 nan 8.210 nan 0.000 0.418 43 K N 1.383 121.771 120.400 -0.019 0.000 2.032 43 K HA -0.223 3.980 4.320 -0.194 0.000 0.209 43 K C 2.188 178.774 176.600 -0.022 0.000 1.048 43 K CA 1.746 58.014 56.287 -0.032 0.000 0.927 43 K CB -0.150 32.324 32.500 -0.043 0.000 0.712 43 K HN 0.297 nan 8.250 nan 0.000 0.441 44 A N 0.759 123.566 122.820 -0.022 0.000 1.930 44 A HA -0.131 4.072 4.320 -0.194 0.000 0.217 44 A C 2.074 179.649 177.584 -0.015 0.000 1.175 44 A CA 1.627 53.651 52.037 -0.022 0.000 0.627 44 A CB -0.423 18.559 19.000 -0.031 0.000 0.815 44 A HN 0.368 nan 8.150 nan 0.000 0.443 45 M N -1.290 118.305 119.600 -0.009 0.000 2.319 45 M HA -0.019 4.344 4.480 -0.194 0.000 0.265 45 M C 1.354 177.651 176.300 -0.005 0.000 1.068 45 M CA 0.824 56.121 55.300 -0.005 0.000 1.118 45 M CB -0.133 32.469 32.600 0.003 0.000 1.395 45 M HN 0.275 nan 8.290 nan 0.000 0.435 46 L N -0.836 120.386 121.223 -0.003 0.000 2.509 46 L HA 0.060 4.284 4.340 -0.194 0.000 0.222 46 L C 2.163 179.028 176.870 -0.008 0.000 1.123 46 L CA 1.174 56.011 54.840 -0.004 0.000 0.856 46 L CB -0.454 41.603 42.059 -0.003 0.000 0.985 46 L HN 0.116 nan 8.230 nan 0.000 0.456 47 S N -1.326 114.368 115.700 -0.010 0.000 2.384 47 S HA 0.476 4.830 4.470 -0.194 0.000 0.217 47 S C 1.191 175.786 174.600 -0.009 0.000 1.041 47 S CA 0.607 58.800 58.200 -0.011 0.000 0.948 47 S CB 0.113 63.305 63.200 -0.014 0.000 0.872 47 S HN 0.524 nan 8.310 nan 0.000 0.512 48 G N 1.482 110.276 108.800 -0.009 0.000 2.475 48 G HA2 -0.110 3.733 3.960 -0.194 0.000 0.223 48 G HA3 -0.110 3.733 3.960 -0.194 0.000 0.223 48 G C -2.438 172.457 174.900 -0.007 0.000 1.201 48 G CA -0.522 44.574 45.100 -0.007 0.000 0.962 48 G HN 0.439 nan 8.290 nan 0.000 0.586 59 E N -0.036 120.177 120.200 0.023 0.000 2.243 59 E HA 0.685 4.918 4.350 -0.194 0.000 0.260 59 E C -1.150 175.441 176.600 -0.014 0.000 0.985 59 E CA -1.097 55.316 56.400 0.022 0.000 0.858 59 E CB 2.644 32.352 29.700 0.014 0.000 1.210 59 E HN 0.300 nan 8.360 nan 0.000 0.411 60 V N 1.895 121.785 119.914 -0.040 0.000 2.612 60 V HA 0.283 4.287 4.120 -0.194 0.000 0.301 60 V C -0.691 175.197 176.094 -0.342 0.000 1.059 60 V CA -0.993 61.193 62.300 -0.190 0.000 0.886 60 V CB 1.738 33.473 31.823 -0.146 0.000 1.007 60 V HN 0.578 nan 8.190 nan 0.000 0.426 61 N N 2.796 121.244 118.700 -0.420 0.000 2.405 61 N HA 0.623 5.247 4.740 -0.194 0.000 0.299 61 N C -1.794 173.387 175.510 -0.549 0.000 1.075 61 N CA -0.296 52.556 53.050 -0.331 0.000 0.884 61 N CB 1.815 40.227 38.487 -0.124 0.000 1.194 61 N HN 0.445 nan 8.380 nan 0.000 0.491 62 F N 2.539 122.555 119.950 0.110 0.000 2.460 62 F HA 0.464 4.861 4.527 -0.217 0.000 0.341 62 F C 1.669 177.491 175.800 0.036 0.000 1.130 62 F CA -0.814 57.238 58.000 0.085 0.000 0.962 62 F CB 1.484 40.541 39.000 0.095 0.000 1.171 62 F HN 0.287 nan 8.300 nan 0.000 0.436 63 R N 1.220 121.809 120.500 0.148 0.000 2.115 63 R HA -0.024 4.200 4.340 -0.194 0.000 0.230 63 R C 0.385 176.709 176.300 0.041 0.000 1.111 63 R CA 1.084 57.226 56.100 0.070 0.000 0.976 63 R CB 0.190 30.509 30.300 0.031 0.000 0.870 63 R HN 0.608 nan 8.270 nan 0.000 0.445 64 E N 0.006 120.206 120.200 -0.000 0.000 2.693 64 E HA 0.250 4.483 4.350 -0.194 0.000 0.214 64 E C -0.122 176.436 176.600 -0.070 0.000 0.990 64 E CA -0.031 56.337 56.400 -0.053 0.000 1.047 64 E CB 0.868 30.490 29.700 -0.130 0.000 1.039 64 E HN 0.213 nan 8.360 nan 0.000 0.475 65 I N 4.116 124.675 120.570 -0.018 0.000 2.390 65 I HA 0.235 4.288 4.170 -0.194 0.000 0.283 65 I C -2.316 173.799 176.117 -0.003 0.000 1.016 65 I CA -2.137 59.113 61.300 -0.084 0.000 1.151 65 I CB 1.685 39.563 38.000 -0.205 0.000 1.293 65 I HN -0.258 nan 8.210 nan 0.000 0.458 66 P HA 0.103 nan 4.420 nan 0.000 0.276 66 P C 0.745 178.067 177.300 0.036 0.000 1.252 66 P CA -0.320 62.815 63.100 0.057 0.000 0.802 66 P CB 1.177 32.943 31.700 0.111 0.000 1.035 67 S N 0.856 116.665 115.700 0.182 0.000 2.387 67 S HA -0.257 4.096 4.470 -0.194 0.000 0.230 67 S C 1.850 176.500 174.600 0.084 0.000 1.035 67 S CA 1.540 59.870 58.200 0.218 0.000 1.014 67 S CB -1.786 61.437 63.200 0.038 0.000 0.836 67 S HN 0.698 nan 8.310 nan 0.000 0.466 68 H N 0.837 119.900 119.070 -0.011 0.000 2.491 68 H HA 0.132 4.570 4.556 -0.197 0.000 0.290 68 H C 1.859 177.142 175.328 -0.075 0.000 1.050 68 H CA 1.276 57.300 56.048 -0.041 0.000 1.309 68 H CB -0.653 29.089 29.762 -0.034 0.000 1.392 68 H HN 0.430 nan 8.280 nan 0.000 0.554 69 V N 1.181 120.757 119.914 -0.563 0.000 2.492 69 V HA -0.088 3.916 4.120 -0.194 0.000 0.241 69 V C 2.981 178.861 176.094 -0.357 0.000 1.041 69 V CA 0.646 62.671 62.300 -0.459 0.000 1.057 69 V CB -0.448 31.081 31.823 -0.489 0.000 0.711 69 V HN 0.247 nan 8.190 nan 0.000 0.468 70 L N 0.888 121.892 121.223 -0.366 0.000 2.083 70 L HA -0.179 4.045 4.340 -0.194 0.000 0.209 70 L C 2.774 179.184 176.870 -0.767 0.000 1.083 70 L CA 2.117 56.655 54.840 -0.504 0.000 0.752 70 L CB -0.301 41.523 42.059 -0.392 0.000 0.899 70 L HN 0.633 nan 8.230 nan 0.000 0.433 71 S N -0.914 114.342 115.700 -0.740 0.000 2.356 71 S HA -0.218 4.135 4.470 -0.194 0.000 0.223 71 S C 2.044 176.467 174.600 -0.295 0.000 1.032 71 S CA 0.726 58.573 58.200 -0.587 0.000 1.005 71 S CB -0.331 62.803 63.200 -0.111 0.000 0.867 71 S HN 0.265 nan 8.310 nan 0.000 0.449 72 K N 1.124 121.399 120.400 -0.210 0.000 2.063 72 K HA 0.037 4.240 4.320 -0.194 0.000 0.208 72 K C 2.242 178.794 176.600 -0.080 0.000 1.048 72 K CA 1.255 57.487 56.287 -0.092 0.000 0.928 72 K CB -1.099 31.353 32.500 -0.080 0.000 0.713 72 K HN 0.388 nan 8.250 nan 0.000 0.442 73 V N 0.743 120.492 119.914 -0.276 0.000 2.332 73 V HA -0.322 3.682 4.120 -0.194 0.000 0.248 73 V C 2.556 178.219 176.094 -0.718 0.000 1.055 73 V CA 1.681 63.700 62.300 -0.467 0.000 1.038 73 V CB -0.514 30.977 31.823 -0.554 0.000 0.651 73 V HN 0.310 nan 8.190 nan 0.000 0.450 74 C N -0.544 118.432 119.300 -0.540 0.000 2.425 74 C HA -0.168 4.176 4.460 -0.194 0.000 0.277 74 C C 2.816 177.775 174.990 -0.052 0.000 1.280 74 C CA 1.166 59.996 59.018 -0.313 0.000 1.744 74 C CB -0.965 26.712 27.740 -0.106 0.000 1.989 74 C HN 0.539 nan 8.230 nan 0.000 0.491 75 M N -0.803 118.807 119.600 0.018 0.000 2.159 75 M HA -0.167 4.196 4.480 -0.194 0.000 0.263 75 M C 2.140 178.611 176.300 0.285 0.000 1.063 75 M CA 1.822 57.236 55.300 0.191 0.000 1.110 75 M CB -0.595 32.126 32.600 0.202 0.000 1.374 75 M HN 0.515 nan 8.290 nan 0.000 0.411 76 Y N 0.622 120.942 120.300 0.034 0.000 2.181 76 Y HA -0.244 4.186 4.550 -0.199 0.000 0.288 76 Y C 1.808 177.714 175.900 0.010 0.000 1.146 76 Y CA 1.530 59.450 58.100 -0.301 0.000 1.164 76 Y CB -0.269 37.819 38.460 -0.620 0.000 0.982 76 Y HN 0.032 nan 8.280 nan 0.000 0.515 77 F N 0.140 120.074 119.950 -0.026 0.000 2.095 77 F HA -0.221 4.181 4.527 -0.208 0.000 0.298 77 F C 2.535 178.216 175.800 -0.198 0.000 1.104 77 F CA 1.777 59.717 58.000 -0.099 0.000 1.232 77 F CB -1.585 37.455 39.000 0.065 0.000 0.987 77 F HN -0.011 nan 8.300 nan 0.000 0.475 78 T N -0.672 113.977 114.554 0.158 0.000 2.746 78 T HA -0.266 3.968 4.350 -0.194 0.000 0.267 78 T C 1.747 176.434 174.700 -0.020 0.000 1.039 78 T CA 1.608 63.750 62.100 0.070 0.000 1.142 78 T CB -0.856 68.138 68.868 0.211 0.000 0.866 78 T HN 0.332 nan 8.240 nan 0.000 0.444 79 Y N 2.608 122.867 120.300 -0.069 0.000 2.114 79 Y HA -0.188 4.244 4.550 -0.197 0.000 0.284 79 Y C 2.496 178.313 175.900 -0.139 0.000 1.143 79 Y CA 1.936 60.036 58.100 0.002 0.000 1.135 79 Y CB -0.360 38.141 38.460 0.067 0.000 0.980 79 Y HN -0.015 nan 8.280 nan 0.000 0.499 80 K N 0.219 120.379 120.400 -0.401 0.000 2.020 80 K HA -0.150 4.053 4.320 -0.194 0.000 0.212 80 K C 1.863 178.256 176.600 -0.344 0.000 1.050 80 K CA 2.294 58.294 56.287 -0.478 0.000 0.929 80 K CB -0.991 31.171 32.500 -0.564 0.000 0.714 80 K HN 0.299 nan 8.250 nan 0.000 0.443 81 V N 0.885 120.585 119.914 -0.356 0.000 2.307 81 V HA -0.196 3.807 4.120 -0.194 0.000 0.245 81 V C 2.556 178.452 176.094 -0.330 0.000 1.045 81 V CA 2.139 64.225 62.300 -0.357 0.000 1.024 81 V CB -0.627 30.852 31.823 -0.573 0.000 0.651 81 V HN 0.390 nan 8.190 nan 0.000 0.449 82 R N -0.020 120.245 120.500 -0.392 0.000 2.091 82 R HA -0.174 4.050 4.340 -0.194 0.000 0.238 82 R C 1.941 177.893 176.300 -0.580 0.000 1.136 82 R CA 2.045 57.854 56.100 -0.485 0.000 0.959 82 R CB -0.639 29.291 30.300 -0.617 0.000 0.856 82 R HN 0.551 nan 8.270 nan 0.000 0.437 83 Y N -0.741 119.383 120.300 -0.293 0.000 2.482 83 Y HA 0.206 4.639 4.550 -0.195 0.000 0.270 83 Y C 1.898 177.661 175.900 -0.229 0.000 1.152 83 Y CA 0.901 58.830 58.100 -0.285 0.000 1.292 83 Y CB 0.184 38.374 38.460 -0.451 0.000 1.070 83 Y HN 0.059 nan 8.280 nan 0.000 0.528 84 T N -0.562 113.917 114.554 -0.126 0.000 2.978 84 T HA -0.035 4.199 4.350 -0.194 0.000 0.262 84 T C 0.965 175.617 174.700 -0.080 0.000 1.063 84 T CA 0.755 62.797 62.100 -0.096 0.000 1.140 84 T CB -0.140 68.659 68.868 -0.115 0.000 0.886 84 T HN 0.203 nan 8.240 nan 0.000 0.470 85 N N 2.419 121.055 118.700 -0.108 0.000 3.209 85 N HA 0.338 4.962 4.740 -0.194 0.000 0.309 85 N C -0.746 174.717 175.510 -0.079 0.000 1.384 85 N CA 0.086 53.083 53.050 -0.088 0.000 1.173 85 N CB 0.645 39.072 38.487 -0.100 0.000 1.460 85 N HN 0.174 nan 8.380 nan 0.000 0.534 86 S N -1.339 114.332 115.700 -0.048 0.000 2.611 86 S HA 0.304 4.657 4.470 -0.194 0.000 0.270 86 S C -0.385 174.218 174.600 0.005 0.000 1.131 86 S CA -0.430 57.757 58.200 -0.022 0.000 0.826 86 S CB 0.753 63.939 63.200 -0.022 0.000 1.095 86 S HN 0.039 nan 8.310 nan 0.000 0.461 87 S N 1.025 116.734 115.700 0.015 0.000 2.701 87 S HA 0.233 4.587 4.470 -0.194 0.000 0.242 87 S C 0.204 174.821 174.600 0.029 0.000 1.025 87 S CA 0.183 58.392 58.200 0.016 0.000 1.016 87 S CB 0.446 63.650 63.200 0.006 0.000 0.977 87 S HN 0.954 nan 8.310 nan 0.000 0.546 88 T N 1.114 115.699 114.554 0.053 0.000 2.907 88 T HA 0.340 4.574 4.350 -0.194 0.000 0.298 88 T C -0.120 174.618 174.700 0.063 0.000 1.017 88 T CA -0.568 61.571 62.100 0.065 0.000 1.118 88 T CB 0.440 69.365 68.868 0.095 0.000 0.948 88 T HN 0.190 nan 8.240 nan 0.000 0.531 89 E N 1.675 121.891 120.200 0.028 0.000 2.765 89 E HA -0.025 4.209 4.350 -0.194 0.000 0.256 89 E C -0.146 176.405 176.600 -0.082 0.000 0.935 89 E CA 0.295 56.687 56.400 -0.013 0.000 0.954 89 E CB 0.120 29.814 29.700 -0.011 0.000 0.908 89 E HN 0.557 nan 8.360 nan 0.000 0.500 90 I N 6.449 126.934 120.570 -0.143 0.000 2.396 90 I HA 0.118 4.171 4.170 -0.194 0.000 0.289 90 I C -1.200 174.748 176.117 -0.281 0.000 1.056 90 I CA -1.749 59.331 61.300 -0.368 0.000 1.365 90 I CB 0.160 38.017 38.000 -0.239 0.000 1.407 90 I HN 0.373 nan 8.210 nan 0.000 0.509 91 P HA 0.109 nan 4.420 nan 0.000 0.275 91 P C -0.618 176.709 177.300 0.044 0.000 1.266 91 P CA -0.520 62.507 63.100 -0.123 0.000 0.793 91 P CB 0.745 32.379 31.700 -0.110 0.000 1.074 92 E N -0.113 120.107 120.200 0.033 0.000 2.313 92 E HA 0.154 4.388 4.350 -0.194 0.000 0.276 92 E C -1.238 175.346 176.600 -0.026 0.000 1.031 92 E CA -0.606 55.818 56.400 0.039 0.000 0.857 92 E CB 0.233 29.931 29.700 -0.004 0.000 1.040 92 E HN 0.246 nan 8.360 nan 0.000 0.408 93 F N 7.167 126.976 119.950 -0.236 0.000 2.375 93 F HA 0.306 4.712 4.527 -0.200 0.000 0.362 93 F C -1.873 173.800 175.800 -0.213 0.000 1.129 93 F CA -2.594 55.139 58.000 -0.445 0.000 1.154 93 F CB 0.653 39.275 39.000 -0.631 0.000 1.205 93 F HN 0.327 nan 8.300 nan 0.000 0.513 94 P HA 0.173 nan 4.420 nan 0.000 0.271 94 P C -0.810 176.217 177.300 -0.455 0.000 1.226 94 P CA 0.285 63.122 63.100 -0.438 0.000 0.765 94 P CB 0.982 32.461 31.700 -0.369 0.000 0.835 95 I N 2.373 122.814 120.570 -0.216 0.000 2.503 95 I HA 0.320 4.373 4.170 -0.194 0.000 0.282 95 I C 0.339 176.404 176.117 -0.086 0.000 1.059 95 I CA -1.035 60.189 61.300 -0.128 0.000 1.081 95 I CB 1.867 39.846 38.000 -0.035 0.000 1.210 95 I HN 0.318 nan 8.210 nan 0.000 0.450 96 A N 7.553 130.324 122.820 -0.081 0.000 2.477 96 A HA 0.391 4.595 4.320 -0.194 0.000 0.246 96 A C -1.654 175.909 177.584 -0.035 0.000 1.078 96 A CA -0.947 51.057 52.037 -0.054 0.000 0.770 96 A CB -0.009 18.962 19.000 -0.048 0.000 1.011 96 A HN 0.543 nan 8.150 nan 0.000 0.494 97 P HA -0.197 nan 4.420 nan 0.000 0.217 97 P C 0.823 178.114 177.300 -0.014 0.000 1.151 97 P CA 1.624 64.711 63.100 -0.020 0.000 0.849 97 P CB 0.210 31.898 31.700 -0.019 0.000 0.787 98 E N -0.988 119.205 120.200 -0.013 0.000 2.110 98 E HA -0.131 4.102 4.350 -0.194 0.000 0.193 98 E C 1.935 178.544 176.600 0.014 0.000 0.988 98 E CA 0.877 57.275 56.400 -0.004 0.000 0.804 98 E CB -0.847 28.847 29.700 -0.011 0.000 0.745 98 E HN 0.300 nan 8.360 nan 0.000 0.458 99 I N -0.605 119.975 120.570 0.018 0.000 3.783 99 I HA 0.079 4.133 4.170 -0.194 0.000 0.310 99 I C 1.762 177.877 176.117 -0.003 0.000 1.274 99 I CA 0.245 61.566 61.300 0.035 0.000 1.294 99 I CB 0.067 38.094 38.000 0.045 0.000 1.051 99 I HN 0.093 nan 8.210 nan 0.000 0.435 100 A N 1.120 123.933 122.820 -0.012 0.000 1.927 100 A HA -0.291 3.912 4.320 -0.194 0.000 0.220 100 A C 2.140 179.709 177.584 -0.025 0.000 1.185 100 A CA 2.009 54.033 52.037 -0.021 0.000 0.639 100 A CB -0.843 18.146 19.000 -0.018 0.000 0.820 100 A HN 0.494 nan 8.150 nan 0.000 0.451 101 L N -0.292 120.921 121.223 -0.017 0.000 2.027 101 L HA -0.093 4.130 4.340 -0.194 0.000 0.206 101 L C 2.217 179.069 176.870 -0.029 0.000 1.074 101 L CA 2.382 57.211 54.840 -0.019 0.000 0.745 101 L CB -0.713 41.340 42.059 -0.010 0.000 0.898 101 L HN 0.528 nan 8.230 nan 0.000 0.433 102 E N -0.725 119.458 120.200 -0.029 0.000 2.106 102 E HA -0.208 4.026 4.350 -0.194 0.000 0.192 102 E C 2.324 178.867 176.600 -0.095 0.000 0.984 102 E CA 1.058 57.424 56.400 -0.057 0.000 0.806 102 E CB -0.189 29.480 29.700 -0.053 0.000 0.750 102 E HN 0.463 nan 8.360 nan 0.000 0.458 103 L N 1.056 122.225 121.223 -0.090 0.000 2.083 103 L HA -0.172 4.051 4.340 -0.194 0.000 0.209 103 L C 2.448 179.256 176.870 -0.102 0.000 1.083 103 L CA 0.812 55.585 54.840 -0.111 0.000 0.752 103 L CB -0.152 41.857 42.059 -0.083 0.000 0.899 103 L HN 0.284 nan 8.230 nan 0.000 0.433 104 L N -0.695 120.484 121.223 -0.073 0.000 2.017 104 L HA -0.279 3.944 4.340 -0.194 0.000 0.208 104 L C 2.587 179.428 176.870 -0.048 0.000 1.073 104 L CA 1.547 56.350 54.840 -0.062 0.000 0.745 104 L CB -0.090 41.944 42.059 -0.042 0.000 0.894 104 L HN 0.328 nan 8.230 nan 0.000 0.432 105 M N -0.895 118.679 119.600 -0.044 0.000 2.159 105 M HA -0.186 4.177 4.480 -0.194 0.000 0.263 105 M C 2.311 178.602 176.300 -0.014 0.000 1.063 105 M CA 1.742 57.027 55.300 -0.026 0.000 1.110 105 M CB -0.401 32.174 32.600 -0.043 0.000 1.374 105 M HN 0.388 nan 8.290 nan 0.000 0.411 106 A N 0.264 123.047 122.820 -0.063 0.000 1.897 106 A HA 0.018 4.221 4.320 -0.194 0.000 0.215 106 A C 2.361 179.932 177.584 -0.022 0.000 1.181 106 A CA 1.679 53.676 52.037 -0.066 0.000 0.620 106 A CB -0.866 18.035 19.000 -0.166 0.000 0.821 106 A HN 0.469 nan 8.150 nan 0.000 0.443 107 A N 0.369 123.143 122.820 -0.077 0.000 1.902 107 A HA -0.229 3.974 4.320 -0.194 0.000 0.217 107 A C 1.904 179.470 177.584 -0.030 0.000 1.181 107 A CA 1.793 53.772 52.037 -0.096 0.000 0.623 107 A CB -0.894 18.007 19.000 -0.166 0.000 0.818 107 A HN 0.720 nan 8.150 nan 0.000 0.443 108 N N -1.591 117.111 118.700 0.003 0.000 2.084 108 N HA -0.146 4.478 4.740 -0.194 0.000 0.190 108 N C 1.570 177.126 175.510 0.076 0.000 1.030 108 N CA 1.471 54.539 53.050 0.030 0.000 0.849 108 N CB -0.275 38.236 38.487 0.040 0.000 1.012 108 N HN 0.506 nan 8.380 nan 0.000 0.423 109 F N 1.564 121.494 119.950 -0.033 0.000 2.171 109 F HA -0.009 4.398 4.527 -0.200 0.000 0.300 109 F C 1.629 177.437 175.800 0.012 0.000 1.090 109 F CA 1.135 59.131 58.000 -0.007 0.000 1.293 109 F CB -0.053 38.940 39.000 -0.012 0.000 1.013 109 F HN -0.032 nan 8.300 nan 0.000 0.486 110 L N -0.315 120.929 121.223 0.034 0.000 2.558 110 L HA 0.010 4.233 4.340 -0.194 0.000 0.225 110 L C 0.069 176.927 176.870 -0.020 0.000 1.128 110 L CA 0.615 55.446 54.840 -0.016 0.000 0.868 110 L CB -0.652 41.448 42.059 0.068 0.000 1.006 110 L HN 0.090 nan 8.230 nan 0.000 0.454 111 D N 0.758 121.139 120.400 -0.030 0.000 2.927 111 D HA -0.189 4.335 4.640 -0.194 0.000 0.236 111 D C -0.462 175.847 176.300 0.014 0.000 1.163 111 D CA 0.712 54.699 54.000 -0.022 0.000 0.801 111 D CB -0.818 39.957 40.800 -0.041 0.000 0.975 111 D HN 0.461 nan 8.370 nan 0.000 0.413 112 C N 0.000 119.304 119.300 0.007 0.000 2.653 112 C HA 0.000 4.343 4.460 -0.194 0.000 0.325 112 C CA 0.000 59.047 59.018 0.049 0.000 1.963 112 C CB 0.000 27.863 27.740 0.205 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568