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 3eoy_1_J DATA FIRST_RESID 28 DATA SEQUENCE SVTVHSSEPE VRIPENNPVK LScAYSGFSS PRVEWKFDQG DTTRLVCYNN DATA SEQUENCE KITASYEDRV TFLPTGITFK SVTREDTGTY TcMVSEEGGN SYGEVKVKLI DATA SEQUENCE VL 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.551 174.600 -0.082 0.000 1.055 28 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 28 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 29 V N -0.602 119.235 119.914 -0.128 0.000 2.617 29 V HA 0.926 5.046 4.120 -0.000 0.000 0.298 29 V C 0.172 176.289 176.094 0.039 0.000 1.048 29 V CA -0.313 61.894 62.300 -0.154 0.000 0.964 29 V CB 1.744 33.203 31.823 -0.607 0.000 1.004 29 V HN 0.415 nan 8.190 nan 0.000 0.466 30 T N 2.921 117.572 114.554 0.161 0.000 2.824 30 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 30 T C -1.116 173.765 174.700 0.302 0.000 0.993 30 T CA -0.332 61.878 62.100 0.183 0.000 0.967 30 T CB 1.246 70.177 68.868 0.105 0.000 0.960 30 T HN 0.867 nan 8.240 nan 0.000 0.441 31 V N 7.831 127.887 119.914 0.235 0.000 2.498 31 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 31 V C -0.509 175.689 176.094 0.174 0.000 1.015 31 V CA -0.802 61.614 62.300 0.193 0.000 0.867 31 V CB 0.921 32.770 31.823 0.044 0.000 1.025 31 V HN 1.009 nan 8.190 nan 0.000 0.441 32 H N 1.775 120.868 119.070 0.039 0.000 2.908 32 H HA 0.758 5.313 4.556 -0.000 0.000 0.350 32 H C -1.250 174.099 175.328 0.034 0.000 1.217 32 H CA -1.095 54.968 56.048 0.025 0.000 1.168 32 H CB 2.228 32.008 29.762 0.030 0.000 1.891 32 H HN 0.406 nan 8.280 nan 0.000 0.566 33 S N 0.008 115.554 115.700 -0.257 0.000 2.519 33 S HA 0.242 4.712 4.470 -0.000 0.000 0.309 33 S C 0.858 175.356 174.600 -0.169 0.000 1.100 33 S CA -0.088 57.967 58.200 -0.242 0.000 1.059 33 S CB 0.725 63.906 63.200 -0.032 0.000 1.008 33 S HN 0.754 nan 8.310 nan 0.000 0.478 34 S N 2.936 118.522 115.700 -0.190 0.000 2.555 34 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 34 S C 0.354 174.962 174.600 0.014 0.000 0.978 34 S CA 0.802 58.991 58.200 -0.019 0.000 0.934 34 S CB -0.421 62.768 63.200 -0.017 0.000 0.766 34 S HN 0.847 nan 8.310 nan 0.000 0.533 35 E N 0.629 120.832 120.200 0.005 0.000 2.712 35 E HA 0.247 4.597 4.350 -0.000 0.000 0.372 35 E C -2.920 173.696 176.600 0.028 0.000 1.058 35 E CA -1.064 55.347 56.400 0.017 0.000 0.747 35 E CB 1.049 30.752 29.700 0.005 0.000 1.596 35 E HN 0.129 nan 8.360 nan 0.000 0.380 36 P HA 0.172 nan 4.420 nan 0.000 0.244 36 P C -0.895 176.438 177.300 0.055 0.000 1.632 36 P CA 0.177 63.311 63.100 0.056 0.000 0.944 36 P CB 0.020 31.756 31.700 0.060 0.000 1.569 37 E N -0.148 120.074 120.200 0.037 0.000 2.651 37 E HA 0.225 4.575 4.350 -0.000 0.000 0.360 37 E C -1.503 175.101 176.600 0.006 0.000 0.932 37 E CA -0.356 56.063 56.400 0.031 0.000 0.761 37 E CB 1.334 31.054 29.700 0.032 0.000 1.462 37 E HN -0.229 nan 8.360 nan 0.000 0.392 38 V N 3.545 123.450 119.914 -0.014 0.000 2.612 38 V HA 0.660 4.780 4.120 -0.000 0.000 0.301 38 V C 0.165 176.230 176.094 -0.047 0.000 1.046 38 V CA -0.712 61.562 62.300 -0.045 0.000 0.946 38 V CB 1.690 33.458 31.823 -0.091 0.000 1.003 38 V HN 0.522 nan 8.190 nan 0.000 0.459 39 R N 3.366 123.837 120.500 -0.049 0.000 2.574 39 R HA 0.723 5.063 4.340 -0.000 0.000 0.288 39 R C -1.439 174.826 176.300 -0.057 0.000 1.004 39 R CA -0.527 55.546 56.100 -0.044 0.000 0.895 39 R CB 2.675 32.960 30.300 -0.025 0.000 1.191 39 R HN 0.791 nan 8.270 nan 0.000 0.444 40 I N 2.927 123.457 120.570 -0.068 0.000 2.743 40 I HA 0.356 4.525 4.170 -0.000 0.000 0.292 40 I C -2.789 173.290 176.117 -0.064 0.000 1.343 40 I CA -2.191 59.068 61.300 -0.069 0.000 1.038 40 I CB 3.387 41.331 38.000 -0.093 0.000 1.311 40 I HN 0.318 nan 8.210 nan 0.000 0.426 41 P HA 0.068 nan 4.420 nan 0.000 0.269 41 P C -1.040 176.232 177.300 -0.048 0.000 1.215 41 P CA 0.040 63.117 63.100 -0.040 0.000 0.780 41 P CB 0.453 32.135 31.700 -0.030 0.000 0.898 42 E N 2.415 122.592 120.200 -0.040 0.000 2.458 42 E HA -0.125 4.225 4.350 -0.000 0.000 0.264 42 E C 0.131 176.710 176.600 -0.036 0.000 1.097 42 E CA 0.009 56.384 56.400 -0.041 0.000 0.973 42 E CB -0.153 29.530 29.700 -0.029 0.000 0.963 42 E HN 0.384 nan 8.360 nan 0.000 0.451 43 N N 1.575 120.253 118.700 -0.036 0.000 2.714 43 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 43 N C -1.326 174.169 175.510 -0.025 0.000 1.117 43 N CA 0.946 53.981 53.050 -0.025 0.000 0.719 43 N CB -1.280 37.196 38.487 -0.019 0.000 1.081 43 N HN 0.463 nan 8.380 nan 0.000 0.557 44 N N 0.004 118.682 118.700 -0.036 0.000 2.362 44 N HA 0.535 5.275 4.740 -0.000 0.000 0.299 44 N C -2.659 172.831 175.510 -0.034 0.000 1.170 44 N CA -1.158 51.872 53.050 -0.034 0.000 0.825 44 N CB 1.946 40.407 38.487 -0.042 0.000 1.299 44 N HN -0.119 nan 8.380 nan 0.000 0.502 45 P HA 0.326 nan 4.420 nan 0.000 0.282 45 P C -0.940 176.342 177.300 -0.030 0.000 1.249 45 P CA -0.357 62.742 63.100 -0.002 0.000 0.806 45 P CB 1.326 33.027 31.700 0.002 0.000 0.984 46 V N 2.100 122.001 119.914 -0.022 0.000 3.048 46 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 46 V C -1.569 174.508 176.094 -0.029 0.000 1.214 46 V CA -0.815 61.441 62.300 -0.073 0.000 0.984 46 V CB 2.155 33.867 31.823 -0.185 0.000 1.054 46 V HN 0.435 nan 8.190 nan 0.000 0.430 47 K N 6.244 126.611 120.400 -0.056 0.000 2.358 47 K HA 0.623 4.943 4.320 -0.000 0.000 0.260 47 K C -1.569 174.978 176.600 -0.089 0.000 0.956 47 K CA -0.714 55.539 56.287 -0.057 0.000 0.834 47 K CB 1.532 34.000 32.500 -0.054 0.000 1.102 47 K HN 0.755 nan 8.250 nan 0.000 0.431 48 L N 4.222 125.362 121.223 -0.138 0.000 2.261 48 L HA 0.231 4.570 4.340 -0.000 0.000 0.289 48 L C 0.077 176.960 176.870 0.021 0.000 1.059 48 L CA -0.658 54.114 54.840 -0.113 0.000 0.816 48 L CB 1.266 43.148 42.059 -0.295 0.000 1.191 48 L HN 0.685 nan 8.230 nan 0.000 0.431 49 S N 1.755 117.508 115.700 0.089 0.000 2.475 49 S HA 0.356 4.826 4.470 -0.000 0.000 0.281 49 S C -0.413 174.293 174.600 0.176 0.000 1.198 49 S CA -0.781 57.486 58.200 0.113 0.000 1.063 49 S CB 1.401 64.610 63.200 0.015 0.000 0.972 49 S HN 0.650 nan 8.310 nan 0.000 0.486 50 c N 4.435 123.174 118.600 0.232 0.000 2.335 50 c HA 0.770 5.340 4.570 -0.000 0.000 0.318 50 c C 0.364 174.501 174.090 0.078 0.000 1.150 50 c CA -0.360 56.039 56.329 0.116 0.000 1.466 50 c CB -1.065 41.497 42.510 0.087 0.000 2.024 50 c HN 1.074 nan 8.230 nan 0.000 0.429 51 A N 6.082 128.869 122.820 -0.054 0.000 2.252 51 A HA 0.707 5.027 4.320 -0.000 0.000 0.309 51 A C -0.817 176.816 177.584 0.082 0.000 1.285 51 A CA -0.315 51.699 52.037 -0.039 0.000 0.900 51 A CB 0.230 19.168 19.000 -0.103 0.000 1.157 51 A HN 1.117 nan 8.150 nan 0.000 0.536 52 Y N 0.575 120.880 120.300 0.009 0.000 2.524 52 Y HA 0.847 5.397 4.550 -0.000 0.000 0.344 52 Y C -0.140 175.843 175.900 0.138 0.000 1.012 52 Y CA -1.302 56.832 58.100 0.058 0.000 1.068 52 Y CB 1.581 39.972 38.460 -0.114 0.000 1.249 52 Y HN 0.546 nan 8.280 nan 0.000 0.468 53 S N 0.615 116.519 115.700 0.339 0.000 2.537 53 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 53 S C 0.111 174.916 174.600 0.343 0.000 1.142 53 S CA -0.082 58.267 58.200 0.248 0.000 0.870 53 S CB 1.065 64.325 63.200 0.101 0.000 1.112 53 S HN 2.068 nan 8.310 nan 0.000 0.466 54 G N 1.738 110.682 108.800 0.239 0.000 2.184 54 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.206 54 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.206 54 G C -0.383 174.473 174.900 -0.073 0.000 0.995 54 G CA -0.140 44.981 45.100 0.036 0.000 0.651 54 G HN 0.573 nan 8.290 nan 0.000 0.511 55 F N 0.897 120.934 119.950 0.146 0.000 2.483 55 F HA 0.666 5.193 4.527 -0.000 0.000 0.329 55 F C 1.431 177.305 175.800 0.123 0.000 1.064 55 F CA -0.134 57.950 58.000 0.141 0.000 0.986 55 F CB 2.055 41.168 39.000 0.188 0.000 1.218 55 F HN 0.091 nan 8.300 nan 0.000 0.484 56 S N -1.498 114.362 115.700 0.266 0.000 2.731 56 S HA 0.157 4.627 4.470 -0.000 0.000 0.244 56 S C 0.365 175.067 174.600 0.169 0.000 1.084 56 S CA -0.022 58.282 58.200 0.174 0.000 0.877 56 S CB 0.184 63.446 63.200 0.103 0.000 0.798 56 S HN 0.318 nan 8.310 nan 0.000 0.496 57 S N 3.784 119.589 115.700 0.175 0.000 2.062 57 S HA 0.467 4.937 4.470 -0.000 0.000 0.163 57 S C -2.826 171.857 174.600 0.138 0.000 1.612 57 S CA -1.008 57.271 58.200 0.132 0.000 1.251 57 S CB 1.336 64.592 63.200 0.093 0.000 1.174 57 S HN 0.460 nan 8.310 nan 0.000 0.428 58 P HA 0.424 nan 4.420 nan 0.000 0.279 58 P C -1.004 176.243 177.300 -0.088 0.000 1.252 58 P CA -0.751 62.342 63.100 -0.011 0.000 0.811 58 P CB 1.002 32.554 31.700 -0.247 0.000 1.035 59 R N 0.874 121.283 120.500 -0.152 0.000 2.451 59 R HA 0.508 4.848 4.340 -0.000 0.000 0.307 59 R C -0.671 175.498 176.300 -0.218 0.000 0.965 59 R CA -0.922 55.099 56.100 -0.133 0.000 0.865 59 R CB 1.689 31.956 30.300 -0.055 0.000 1.174 59 R HN 0.247 nan 8.270 nan 0.000 0.455 60 V N 2.217 122.001 119.914 -0.217 0.000 2.644 60 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 60 V C 0.131 176.154 176.094 -0.119 0.000 1.053 60 V CA -0.434 61.743 62.300 -0.206 0.000 0.987 60 V CB 1.584 33.412 31.823 0.008 0.000 1.006 60 V HN 0.799 nan 8.190 nan 0.000 0.472 61 E N 2.568 122.685 120.200 -0.138 0.000 2.321 61 E HA 0.388 4.738 4.350 -0.000 0.000 0.281 61 E C -2.207 174.368 176.600 -0.042 0.000 0.910 61 E CA -0.640 55.754 56.400 -0.010 0.000 0.770 61 E CB 1.487 31.194 29.700 0.012 0.000 1.225 61 E HN 0.585 nan 8.360 nan 0.000 0.417 62 W N 3.037 124.358 121.300 0.036 0.000 2.666 62 W HA 0.526 5.186 4.660 -0.000 0.000 0.334 62 W C -0.392 176.148 176.519 0.035 0.000 1.051 62 W CA -0.660 56.723 57.345 0.064 0.000 1.224 62 W CB 1.908 31.433 29.460 0.108 0.000 1.405 62 W HN 0.264 nan 8.180 nan 0.000 0.513 63 K N 2.821 123.401 120.400 0.300 0.000 2.471 63 K HA 0.343 4.663 4.320 -0.000 0.000 0.252 63 K C -1.263 175.399 176.600 0.102 0.000 0.938 63 K CA -1.035 55.340 56.287 0.147 0.000 0.796 63 K CB 2.121 34.665 32.500 0.073 0.000 1.161 63 K HN 0.264 nan 8.250 nan 0.000 0.425 64 F N 2.710 122.548 119.950 -0.186 0.000 2.399 64 F HA 0.251 4.778 4.527 -0.000 0.000 0.342 64 F C -0.228 175.435 175.800 -0.229 0.000 1.106 64 F CA -0.448 57.283 58.000 -0.447 0.000 1.196 64 F CB 0.826 39.581 39.000 -0.408 0.000 1.163 64 F HN 0.433 nan 8.300 nan 0.000 0.547 65 D N 4.550 124.441 120.400 -0.848 0.000 2.421 65 D HA 0.085 4.725 4.640 -0.000 0.000 0.254 65 D C -1.340 174.432 176.300 -0.880 0.000 1.238 65 D CA -0.207 53.369 54.000 -0.707 0.000 0.919 65 D CB 1.309 41.950 40.800 -0.264 0.000 1.152 65 D HN 0.608 nan 8.370 nan 0.000 0.552 66 Q N 2.408 121.581 119.800 -1.045 0.000 2.636 66 Q HA 0.461 4.801 4.340 -0.000 0.000 0.233 66 Q C 0.892 176.749 176.000 -0.238 0.000 1.143 66 Q CA -0.068 55.401 55.803 -0.556 0.000 0.969 66 Q CB 0.399 28.906 28.738 -0.385 0.000 1.185 66 Q HN 0.711 nan 8.270 nan 0.000 0.546 67 G N 3.411 112.122 108.800 -0.148 0.000 2.665 67 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.326 67 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.326 67 G C 0.446 175.291 174.900 -0.092 0.000 1.231 67 G CA 0.553 45.604 45.100 -0.082 0.000 0.992 67 G HN 0.827 nan 8.290 nan 0.000 0.549 68 D N 1.349 121.710 120.400 -0.065 0.000 2.379 68 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 68 D C 1.027 177.287 176.300 -0.067 0.000 1.088 68 D CA 1.600 55.568 54.000 -0.054 0.000 0.925 68 D CB -0.307 40.474 40.800 -0.031 0.000 0.888 68 D HN 0.645 nan 8.370 nan 0.000 0.529 69 T N -2.041 112.447 114.554 -0.110 0.000 2.754 69 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 69 T C -0.747 173.853 174.700 -0.167 0.000 1.205 69 T CA -0.783 61.252 62.100 -0.107 0.000 1.009 69 T CB 2.126 70.949 68.868 -0.075 0.000 1.368 69 T HN -0.109 nan 8.240 nan 0.000 0.509 70 T N 1.826 116.309 114.554 -0.119 0.000 2.993 70 T HA 0.609 4.959 4.350 -0.000 0.000 0.312 70 T C -1.159 173.519 174.700 -0.037 0.000 1.115 70 T CA -0.867 61.159 62.100 -0.123 0.000 1.027 70 T CB 1.401 70.223 68.868 -0.077 0.000 1.116 70 T HN 0.431 nan 8.240 nan 0.000 0.464 71 R N 1.760 122.264 120.500 0.008 0.000 2.686 71 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 71 R C -1.129 175.222 176.300 0.085 0.000 0.978 71 R CA -0.930 55.238 56.100 0.113 0.000 0.897 71 R CB 2.515 32.986 30.300 0.286 0.000 1.192 71 R HN 0.481 nan 8.270 nan 0.000 0.457 72 L N 3.052 124.315 121.223 0.067 0.000 2.319 72 L HA 0.148 4.488 4.340 -0.000 0.000 0.280 72 L C 0.639 177.466 176.870 -0.071 0.000 1.099 72 L CA -0.101 54.763 54.840 0.041 0.000 0.828 72 L CB 1.356 43.452 42.059 0.062 0.000 1.150 72 L HN 0.507 nan 8.230 nan 0.000 0.442 73 V N 3.901 123.727 119.914 -0.147 0.000 2.788 73 V HA 0.026 4.146 4.120 -0.000 0.000 0.241 73 V C 0.347 176.338 176.094 -0.172 0.000 1.083 73 V CA 0.363 62.385 62.300 -0.462 0.000 1.103 73 V CB 1.067 32.648 31.823 -0.402 0.000 0.800 73 V HN 0.868 nan 8.190 nan 0.000 0.476 74 C N 1.175 120.501 119.300 0.044 0.000 2.880 74 C HA 0.730 5.190 4.460 -0.000 0.000 0.320 74 C C -1.736 173.307 174.990 0.088 0.000 1.176 74 C CA -1.004 58.031 59.018 0.028 0.000 1.390 74 C CB 0.911 28.724 27.740 0.122 0.000 1.846 74 C HN 0.598 nan 8.230 nan 0.000 0.478 75 Y N 3.785 124.043 120.300 -0.070 0.000 2.479 75 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 75 Y C 0.033 175.843 175.900 -0.150 0.000 1.055 75 Y CA -0.913 57.138 58.100 -0.083 0.000 1.023 75 Y CB 0.629 39.059 38.460 -0.051 0.000 1.287 75 Y HN 0.775 nan 8.280 nan 0.000 0.447 76 N N 3.562 122.196 118.700 -0.111 0.000 2.738 76 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 76 N C -0.765 174.506 175.510 -0.397 0.000 1.047 76 N CA 1.181 54.126 53.050 -0.176 0.000 0.707 76 N CB -1.265 37.198 38.487 -0.042 0.000 0.937 76 N HN 0.949 nan 8.380 nan 0.000 0.545 77 N N -1.926 116.409 118.700 -0.607 0.000 2.721 77 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 77 N C -0.145 174.661 175.510 -1.173 0.000 1.072 77 N CA 1.482 53.775 53.050 -1.263 0.000 0.710 77 N CB -0.705 37.452 38.487 -0.549 0.000 0.993 77 N HN 0.750 nan 8.380 nan 0.000 0.547 78 K N 0.605 120.469 120.400 -0.894 0.000 2.535 78 K HA 0.341 4.661 4.320 -0.000 0.000 0.250 78 K C -0.425 175.835 176.600 -0.567 0.000 0.948 78 K CA -0.691 55.215 56.287 -0.634 0.000 0.796 78 K CB 1.270 33.401 32.500 -0.616 0.000 1.216 78 K HN -0.112 nan 8.250 nan 0.000 0.432 79 I N 3.928 124.319 120.570 -0.298 0.000 2.588 79 I HA 0.002 4.172 4.170 -0.000 0.000 0.283 79 I C 1.391 177.432 176.117 -0.127 0.000 1.119 79 I CA 0.129 61.328 61.300 -0.169 0.000 1.419 79 I CB 0.802 38.765 38.000 -0.063 0.000 1.394 79 I HN 0.806 nan 8.210 nan 0.000 0.562 80 T N 2.608 117.156 114.554 -0.009 0.000 2.667 80 T HA 0.283 4.633 4.350 -0.000 0.000 0.305 80 T C 1.273 176.053 174.700 0.133 0.000 1.022 80 T CA 0.034 62.227 62.100 0.154 0.000 0.995 80 T CB 0.727 69.730 68.868 0.225 0.000 1.026 80 T HN 0.644 nan 8.240 nan 0.000 0.527 81 A N 1.024 123.934 122.820 0.150 0.000 1.854 81 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 81 A C 2.605 180.259 177.584 0.116 0.000 1.192 81 A CA 1.707 53.808 52.037 0.107 0.000 0.611 81 A CB -1.477 17.577 19.000 0.090 0.000 0.832 81 A HN 1.191 nan 8.150 nan 0.000 0.442 82 S N -1.992 113.805 115.700 0.161 0.000 2.488 82 S HA -0.160 4.310 4.470 -0.000 0.000 0.246 82 S C 1.236 175.901 174.600 0.108 0.000 0.992 82 S CA 1.626 59.914 58.200 0.146 0.000 0.963 82 S CB -0.521 62.801 63.200 0.205 0.000 0.754 82 S HN 0.604 nan 8.310 nan 0.000 0.519 83 Y N 0.264 120.559 120.300 -0.008 0.000 2.425 83 Y HA 0.376 4.925 4.550 -0.000 0.000 0.261 83 Y C 2.005 177.855 175.900 -0.084 0.000 1.084 83 Y CA -0.757 57.308 58.100 -0.058 0.000 1.248 83 Y CB -0.102 38.309 38.460 -0.083 0.000 1.270 83 Y HN 0.242 nan 8.280 nan 0.000 0.524 84 E N 1.328 121.583 120.200 0.092 0.000 2.208 84 E HA -0.297 4.053 4.350 -0.000 0.000 0.202 84 E C 0.805 177.400 176.600 -0.008 0.000 1.014 84 E CA 2.098 58.513 56.400 0.025 0.000 0.819 84 E CB 0.006 29.720 29.700 0.023 0.000 0.735 84 E HN 0.671 nan 8.360 nan 0.000 0.469 85 D N -0.947 119.443 120.400 -0.017 0.000 2.363 85 D HA -0.133 4.506 4.640 -0.000 0.000 0.220 85 D C 1.081 177.352 176.300 -0.048 0.000 0.994 85 D CA 0.686 54.667 54.000 -0.031 0.000 0.890 85 D CB 0.005 40.787 40.800 -0.031 0.000 0.906 85 D HN 0.310 nan 8.370 nan 0.000 0.530 86 R N -1.052 119.405 120.500 -0.072 0.000 2.517 86 R HA 0.436 4.776 4.340 -0.000 0.000 0.434 86 R C -1.395 174.801 176.300 -0.173 0.000 0.884 86 R CA -0.481 55.566 56.100 -0.089 0.000 1.090 86 R CB 0.052 30.309 30.300 -0.071 0.000 1.601 86 R HN 0.004 nan 8.270 nan 0.000 0.579 87 V N 1.096 120.896 119.914 -0.190 0.000 2.697 87 V HA 0.451 4.571 4.120 -0.000 0.000 0.300 87 V C -0.567 175.418 176.094 -0.182 0.000 1.115 87 V CA -0.328 61.773 62.300 -0.332 0.000 0.912 87 V CB 2.132 33.685 31.823 -0.450 0.000 1.024 87 V HN 0.424 nan 8.190 nan 0.000 0.431 88 T N 1.664 116.122 114.554 -0.160 0.000 2.888 88 T HA 0.790 5.140 4.350 -0.000 0.000 0.284 88 T C -0.719 173.954 174.700 -0.045 0.000 1.017 88 T CA -0.492 61.567 62.100 -0.069 0.000 1.022 88 T CB 1.900 70.734 68.868 -0.056 0.000 1.013 88 T HN 0.409 nan 8.240 nan 0.000 0.465 89 F N 2.271 122.156 119.950 -0.108 0.000 2.378 89 F HA 0.797 5.324 4.527 -0.000 0.000 0.325 89 F C -1.022 174.759 175.800 -0.031 0.000 1.097 89 F CA -1.363 56.592 58.000 -0.076 0.000 1.079 89 F CB 0.724 39.689 39.000 -0.057 0.000 1.240 89 F HN 0.621 nan 8.300 nan 0.000 0.519 90 L N 4.760 125.178 121.223 -1.342 0.000 2.591 90 L HA 0.251 4.591 4.340 -0.000 0.000 0.257 90 L C -2.165 174.078 176.870 -1.044 0.000 0.935 90 L CA -1.626 52.675 54.840 -0.898 0.000 0.873 90 L CB 2.606 44.430 42.059 -0.392 0.000 1.397 90 L HN 0.355 nan 8.230 nan 0.000 0.414 91 P HA -0.083 nan 4.420 nan 0.000 0.231 91 P C 0.896 178.201 177.300 0.009 0.000 1.158 91 P CA 0.926 63.979 63.100 -0.078 0.000 0.763 91 P CB 0.116 31.843 31.700 0.045 0.000 0.805 92 T N -5.503 108.990 114.554 -0.103 0.000 3.085 92 T HA 0.547 4.897 4.350 -0.000 0.000 0.264 92 T C 0.650 175.367 174.700 0.027 0.000 1.019 92 T CA -0.010 62.071 62.100 -0.032 0.000 0.910 92 T CB 0.165 68.992 68.868 -0.069 0.000 1.059 92 T HN 0.170 nan 8.240 nan 0.000 0.542 93 G N 1.814 110.625 108.800 0.018 0.000 2.335 93 G HA2 0.266 4.226 3.960 -0.000 0.000 0.592 93 G HA3 0.266 4.226 3.960 -0.000 0.000 0.592 93 G C -0.922 173.876 174.900 -0.169 0.000 1.442 93 G CA -0.717 44.442 45.100 0.098 0.000 0.976 93 G HN 0.834 nan 8.290 nan 0.000 0.652 94 I N -0.776 119.579 120.570 -0.358 0.000 2.532 94 I HA 0.855 5.025 4.170 -0.000 0.000 0.292 94 I C 0.476 176.438 176.117 -0.258 0.000 1.014 94 I CA -0.213 60.852 61.300 -0.392 0.000 1.340 94 I CB 1.932 39.545 38.000 -0.645 0.000 1.422 94 I HN 0.843 nan 8.210 nan 0.000 0.528 95 T N 2.059 116.505 114.554 -0.180 0.000 2.861 95 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 95 T C -0.765 173.916 174.700 -0.031 0.000 1.003 95 T CA -0.528 61.549 62.100 -0.038 0.000 0.977 95 T CB 1.248 70.085 68.868 -0.051 0.000 0.996 95 T HN 0.383 nan 8.240 nan 0.000 0.448 96 F N 2.055 121.928 119.950 -0.128 0.000 2.385 96 F HA 0.501 5.028 4.527 -0.000 0.000 0.336 96 F C 1.794 177.550 175.800 -0.072 0.000 1.100 96 F CA -1.243 56.703 58.000 -0.091 0.000 1.116 96 F CB 1.478 40.416 39.000 -0.102 0.000 1.166 96 F HN 0.661 nan 8.300 nan 0.000 0.511 97 K N 0.416 120.863 120.400 0.078 0.000 2.057 97 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 97 K C 0.383 177.016 176.600 0.054 0.000 1.050 97 K CA 1.098 57.407 56.287 0.036 0.000 0.935 97 K CB 0.049 32.551 32.500 0.003 0.000 0.715 97 K HN 0.462 nan 8.250 nan 0.000 0.439 98 S N -0.134 115.620 115.700 0.091 0.000 2.543 98 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 98 S C -1.297 173.346 174.600 0.073 0.000 1.149 98 S CA -0.958 57.273 58.200 0.052 0.000 0.866 98 S CB 1.448 64.660 63.200 0.019 0.000 1.111 98 S HN 0.073 nan 8.310 nan 0.000 0.457 99 V N 1.320 121.225 119.914 -0.014 0.000 3.096 99 V HA 1.043 5.162 4.120 -0.000 0.000 0.319 99 V C -0.232 175.823 176.094 -0.065 0.000 1.103 99 V CA -0.095 62.157 62.300 -0.080 0.000 1.016 99 V CB 1.388 33.054 31.823 -0.262 0.000 1.090 99 V HN 1.186 nan 8.190 nan 0.000 0.449 100 T N -0.803 113.708 114.554 -0.072 0.000 2.864 100 T HA 0.491 4.841 4.350 -0.000 0.000 0.299 100 T C 0.668 175.342 174.700 -0.044 0.000 1.166 100 T CA -0.608 61.465 62.100 -0.046 0.000 1.007 100 T CB 1.904 70.756 68.868 -0.027 0.000 1.219 100 T HN 0.914 nan 8.240 nan 0.000 0.506 101 R N 0.832 121.320 120.500 -0.020 0.000 2.303 101 R HA -0.069 4.271 4.340 -0.000 0.000 0.225 101 R C 1.090 177.408 176.300 0.029 0.000 1.114 101 R CA 0.921 57.022 56.100 0.002 0.000 1.007 101 R CB -0.473 29.834 30.300 0.011 0.000 0.861 101 R HN 0.667 nan 8.270 nan 0.000 0.471 102 E N 1.442 121.652 120.200 0.017 0.000 2.265 102 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 102 E C 0.452 177.077 176.600 0.042 0.000 0.996 102 E CA 0.917 57.343 56.400 0.044 0.000 0.832 102 E CB 0.014 29.722 29.700 0.014 0.000 0.756 102 E HN 0.492 nan 8.360 nan 0.000 0.491 103 D N 0.662 121.039 120.400 -0.039 0.000 2.368 103 D HA 0.022 4.662 4.640 -0.000 0.000 0.218 103 D C -0.037 176.293 176.300 0.050 0.000 1.112 103 D CA 0.136 54.041 54.000 -0.158 0.000 0.834 103 D CB 0.299 40.984 40.800 -0.192 0.000 0.953 103 D HN -0.089 nan 8.370 nan 0.000 0.505 104 T N 1.074 115.721 114.554 0.155 0.000 2.853 104 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 104 T C 0.682 175.652 174.700 0.450 0.000 0.978 104 T CA -0.038 62.192 62.100 0.217 0.000 1.152 104 T CB 1.415 70.362 68.868 0.132 0.000 0.914 104 T HN 0.253 nan 8.240 nan 0.000 0.539 105 G N 1.868 110.987 108.800 0.532 0.000 2.321 105 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 105 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 105 G C -1.148 174.037 174.900 0.476 0.000 1.287 105 G CA -0.858 44.552 45.100 0.516 0.000 0.846 105 G HN 0.481 nan 8.290 nan 0.000 0.508 106 T N 1.462 116.173 114.554 0.262 0.000 2.832 106 T HA 0.472 4.822 4.350 -0.000 0.000 0.313 106 T C -1.156 173.716 174.700 0.287 0.000 1.035 106 T CA 0.087 62.348 62.100 0.268 0.000 0.950 106 T CB 0.068 69.008 68.868 0.121 0.000 0.984 106 T HN 0.295 nan 8.240 nan 0.000 0.486 107 Y N 2.377 122.853 120.300 0.295 0.000 2.425 107 Y HA 0.306 4.856 4.550 -0.000 0.000 0.347 107 Y C 1.229 177.350 175.900 0.368 0.000 0.976 107 Y CA -0.922 57.418 58.100 0.401 0.000 1.190 107 Y CB 0.289 39.023 38.460 0.457 0.000 1.136 107 Y HN 0.429 nan 8.280 nan 0.000 0.517 108 T N 3.129 117.886 114.554 0.338 0.000 2.744 108 T HA 0.251 4.601 4.350 -0.000 0.000 0.291 108 T C -0.455 174.211 174.700 -0.057 0.000 0.957 108 T CA -0.539 61.635 62.100 0.123 0.000 1.002 108 T CB 0.451 69.351 68.868 0.054 0.000 0.919 108 T HN 0.768 nan 8.240 nan 0.000 0.468 109 c N 6.971 125.293 118.600 -0.465 0.000 2.273 109 c HA 0.749 5.319 4.570 -0.000 0.000 0.328 109 c C -0.288 173.425 174.090 -0.627 0.000 1.275 109 c CA -0.817 54.864 56.329 -1.081 0.000 1.704 109 c CB -1.453 39.840 42.510 -2.028 0.000 2.326 109 c HN 0.912 nan 8.230 nan 0.000 0.517 110 M N 5.813 125.112 119.600 -0.502 0.000 2.383 110 M HA 0.534 5.014 4.480 -0.000 0.000 0.325 110 M C -0.840 175.195 176.300 -0.441 0.000 1.092 110 M CA -0.467 54.590 55.300 -0.405 0.000 0.961 110 M CB 2.062 34.572 32.600 -0.150 0.000 1.672 110 M HN 0.369 nan 8.290 nan 0.000 0.438 111 V N 1.702 121.285 119.914 -0.552 0.000 2.380 111 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 111 V C -0.464 175.400 176.094 -0.383 0.000 1.015 111 V CA -0.491 61.437 62.300 -0.620 0.000 0.834 111 V CB 1.468 32.690 31.823 -1.001 0.000 1.009 111 V HN 0.918 nan 8.190 nan 0.000 0.428 112 S N 2.920 118.555 115.700 -0.109 0.000 2.565 112 S HA 0.600 5.070 4.470 -0.000 0.000 0.290 112 S C -0.244 174.496 174.600 0.234 0.000 1.150 112 S CA -0.463 57.870 58.200 0.222 0.000 1.058 112 S CB 1.712 65.062 63.200 0.250 0.000 1.032 112 S HN 0.831 nan 8.310 nan 0.000 0.510 113 E N 1.198 121.637 120.200 0.399 0.000 2.391 113 E HA 0.175 4.525 4.350 -0.000 0.000 0.255 113 E C 0.168 176.874 176.600 0.177 0.000 1.187 113 E CA 0.008 56.621 56.400 0.354 0.000 0.941 113 E CB 0.548 30.382 29.700 0.223 0.000 1.010 113 E HN 0.567 nan 8.360 nan 0.000 0.458 114 E N 0.462 120.749 120.200 0.145 0.000 2.359 114 E HA 0.224 4.574 4.350 -0.000 0.000 0.187 114 E C -0.629 176.011 176.600 0.066 0.000 1.081 114 E CA 0.234 56.687 56.400 0.089 0.000 0.929 114 E CB -0.331 29.418 29.700 0.081 0.000 1.086 114 E HN 0.475 nan 8.360 nan 0.000 0.462 115 G N -0.619 108.221 108.800 0.067 0.000 4.485 115 G HA2 0.231 4.191 3.960 -0.000 0.000 0.238 115 G HA3 0.231 4.191 3.960 -0.000 0.000 0.238 115 G C 0.376 175.299 174.900 0.039 0.000 1.216 115 G CA -0.254 44.872 45.100 0.043 0.000 0.611 115 G HN 0.145 nan 8.290 nan 0.000 0.422 116 G N 1.453 110.278 108.800 0.042 0.000 2.894 116 G HA2 0.073 4.033 3.960 -0.000 0.000 0.265 116 G HA3 0.073 4.033 3.960 -0.000 0.000 0.265 116 G C 1.106 176.038 174.900 0.054 0.000 0.735 116 G CA 0.294 45.432 45.100 0.063 0.000 2.064 116 G HN 0.614 nan 8.290 nan 0.000 0.590 117 N N -0.594 118.133 118.700 0.045 0.000 2.416 117 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 117 N C 0.507 176.041 175.510 0.041 0.000 1.036 117 N CA 0.064 53.130 53.050 0.026 0.000 0.901 117 N CB 0.315 38.807 38.487 0.007 0.000 0.976 117 N HN 0.079 nan 8.380 nan 0.000 0.444 118 S N 0.854 116.590 115.700 0.061 0.000 2.543 118 S HA 0.181 4.651 4.470 -0.000 0.000 0.299 118 S C -1.427 173.330 174.600 0.261 0.000 1.125 118 S CA -0.588 57.639 58.200 0.044 0.000 1.098 118 S CB -0.317 62.760 63.200 -0.205 0.000 1.063 118 S HN 0.339 nan 8.310 nan 0.000 0.493 119 Y N 2.205 122.565 120.300 0.101 0.000 2.360 119 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 119 Y C 0.392 176.406 175.900 0.189 0.000 1.039 119 Y CA -0.415 57.782 58.100 0.162 0.000 1.109 119 Y CB 1.052 39.556 38.460 0.074 0.000 1.201 119 Y HN 0.573 nan 8.280 nan 0.000 0.458 120 G N 3.912 112.558 108.800 -0.255 0.000 2.569 120 G HA2 0.597 4.557 3.960 -0.000 0.000 0.300 120 G HA3 0.597 4.557 3.960 -0.000 0.000 0.300 120 G C -1.875 172.651 174.900 -0.622 0.000 1.269 120 G CA -0.718 44.249 45.100 -0.222 0.000 0.959 120 G HN 0.598 nan 8.290 nan 0.000 0.478 121 E N -1.037 118.957 120.200 -0.343 0.000 2.431 121 E HA 0.428 4.778 4.350 -0.000 0.000 0.287 121 E C -2.349 174.160 176.600 -0.151 0.000 1.032 121 E CA -0.625 55.580 56.400 -0.325 0.000 0.839 121 E CB 2.726 32.249 29.700 -0.295 0.000 1.218 121 E HN 0.741 nan 8.360 nan 0.000 0.424 122 V N 3.388 123.209 119.914 -0.155 0.000 2.924 122 V HA 0.500 4.620 4.120 -0.000 0.000 0.300 122 V C -1.791 174.272 176.094 -0.053 0.000 1.227 122 V CA -0.602 61.654 62.300 -0.072 0.000 0.954 122 V CB 2.038 33.829 31.823 -0.053 0.000 1.055 122 V HN 0.641 nan 8.190 nan 0.000 0.429 123 K N 4.421 124.834 120.400 0.022 0.000 2.138 123 K HA 0.824 5.144 4.320 -0.000 0.000 0.263 123 K C -1.177 175.503 176.600 0.134 0.000 0.965 123 K CA -0.639 55.700 56.287 0.086 0.000 0.868 123 K CB 2.232 34.784 32.500 0.086 0.000 1.083 123 K HN 0.477 nan 8.250 nan 0.000 0.443 124 V N 2.358 122.412 119.914 0.232 0.000 2.604 124 V HA 0.321 4.441 4.120 -0.000 0.000 0.305 124 V C -0.570 175.662 176.094 0.231 0.000 1.043 124 V CA -0.905 61.525 62.300 0.216 0.000 0.888 124 V CB 1.777 33.758 31.823 0.263 0.000 0.995 124 V HN 0.637 nan 8.190 nan 0.000 0.429 125 K N 3.445 123.936 120.400 0.152 0.000 2.265 125 K HA 0.643 4.963 4.320 -0.000 0.000 0.267 125 K C -1.413 175.245 176.600 0.096 0.000 0.994 125 K CA -0.660 55.721 56.287 0.158 0.000 0.860 125 K CB 1.482 34.049 32.500 0.112 0.000 1.099 125 K HN 0.524 nan 8.250 nan 0.000 0.448 126 L N 6.070 127.365 121.223 0.120 0.000 2.307 126 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 126 L C -1.236 175.653 176.870 0.032 0.000 1.023 126 L CA -0.449 54.384 54.840 -0.012 0.000 0.810 126 L CB 1.216 43.146 42.059 -0.216 0.000 1.231 126 L HN 0.518 nan 8.230 nan 0.000 0.423 127 I N 6.816 127.377 120.570 -0.015 0.000 2.420 127 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 127 I C -0.443 175.654 176.117 -0.034 0.000 1.019 127 I CA -0.550 60.751 61.300 0.001 0.000 1.130 127 I CB 1.369 39.374 38.000 0.008 0.000 1.262 127 I HN 0.225 nan 8.210 nan 0.000 0.454 128 V N 7.129 127.023 119.914 -0.035 0.000 2.461 128 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 128 V C 0.652 176.730 176.094 -0.026 0.000 1.047 128 V CA -0.302 61.966 62.300 -0.054 0.000 0.955 128 V CB 1.664 33.445 31.823 -0.070 0.000 0.988 128 V HN 0.478 nan 8.190 nan 0.000 0.471 129 L N 0.000 121.206 121.223 -0.029 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 129 L CB 0.000 42.048 42.059 -0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502