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 1yn5_1_B DATA FIRST_RESID 45 DATA SEQUENCE MQNVPYTIAV DGIMAFNQSY LNLPKDSQLS YLDLGNKVKA LLYDERGVTP DATA SEQUENCE EKIRNAKSAV YTITWKDGSK KEVDLKKDSY TANLFDSNSI KQIDINVKTK 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 45 M HA 0.000 nan 4.480 nan 0.000 0.227 45 M C 0.000 176.317 176.300 0.028 0.000 1.140 45 M CA 0.000 55.311 55.300 0.019 0.000 0.988 45 M CB 0.000 32.612 32.600 0.020 0.000 1.302 46 Q N 1.850 121.676 119.800 0.043 0.000 2.400 46 Q HA 0.341 4.682 4.340 0.001 0.000 0.255 46 Q C -1.211 174.835 176.000 0.076 0.000 1.008 46 Q CA 0.063 55.902 55.803 0.061 0.000 0.841 46 Q CB 0.598 29.383 28.738 0.078 0.000 1.220 46 Q HN 0.456 nan 8.270 nan 0.000 0.474 47 N N 4.302 123.046 118.700 0.073 0.000 2.482 47 N HA 0.158 4.899 4.740 0.001 0.000 0.242 47 N C -1.261 174.372 175.510 0.204 0.000 1.100 47 N CA -0.000 53.112 53.050 0.104 0.000 0.946 47 N CB 0.597 39.084 38.487 -0.000 0.000 1.227 47 N HN 0.332 nan 8.380 nan 0.000 0.508 48 V N 6.197 126.246 119.914 0.226 0.000 2.333 48 V HA 0.327 4.448 4.120 0.001 0.000 0.274 48 V C -1.867 174.330 176.094 0.171 0.000 1.028 48 V CA -1.578 60.830 62.300 0.181 0.000 0.851 48 V CB 1.331 33.214 31.823 0.099 0.000 1.000 48 V HN 0.536 nan 8.190 nan 0.000 0.456 49 P HA 0.276 nan 4.420 nan 0.000 0.275 49 P C -1.471 175.706 177.300 -0.206 0.000 1.228 49 P CA 0.029 62.865 63.100 -0.440 0.000 0.786 49 P CB 0.841 32.248 31.700 -0.488 0.000 0.927 50 Y N -1.340 118.778 120.300 -0.304 0.000 2.615 50 Y HA 0.797 5.348 4.550 0.001 0.000 0.341 50 Y C -0.818 174.976 175.900 -0.177 0.000 1.089 50 Y CA -1.109 56.875 58.100 -0.194 0.000 1.049 50 Y CB 1.153 39.520 38.460 -0.155 0.000 1.296 50 Y HN 0.508 nan 8.280 nan 0.000 0.470 51 T N 0.358 114.939 114.554 0.044 0.000 2.909 51 T HA 0.798 5.149 4.350 0.001 0.000 0.299 51 T C -1.179 173.582 174.700 0.102 0.000 1.073 51 T CA -0.668 61.423 62.100 -0.015 0.000 0.999 51 T CB 1.668 70.501 68.868 -0.060 0.000 1.098 51 T HN 0.778 nan 8.240 nan 0.000 0.477 52 I N 1.466 122.084 120.570 0.080 0.000 2.498 52 I HA 0.688 4.859 4.170 0.001 0.000 0.290 52 I C -0.361 175.783 176.117 0.046 0.000 1.032 52 I CA -1.238 60.111 61.300 0.082 0.000 1.073 52 I CB 2.000 40.065 38.000 0.109 0.000 1.251 52 I HN 1.008 nan 8.210 nan 0.000 0.426 53 A N 5.999 128.842 122.820 0.039 0.000 2.359 53 A HA 0.790 5.111 4.320 0.001 0.000 0.303 53 A C -0.899 176.702 177.584 0.029 0.000 1.066 53 A CA -0.557 51.497 52.037 0.028 0.000 0.730 53 A CB 1.611 20.623 19.000 0.020 0.000 1.211 53 A HN 0.564 nan 8.150 nan 0.000 0.439 54 V N 0.054 119.984 119.914 0.026 0.000 2.398 54 V HA 0.577 4.698 4.120 0.001 0.000 0.282 54 V C -0.454 175.650 176.094 0.018 0.000 1.014 54 V CA -0.658 61.656 62.300 0.023 0.000 0.838 54 V CB 0.791 32.629 31.823 0.024 0.000 1.018 54 V HN 0.863 nan 8.190 nan 0.000 0.432 55 D N 3.728 124.138 120.400 0.016 0.000 2.746 55 D HA -0.184 4.457 4.640 0.001 0.000 0.236 55 D C 1.361 177.668 176.300 0.012 0.000 1.129 55 D CA 1.850 55.857 54.000 0.012 0.000 0.691 55 D CB -1.235 39.571 40.800 0.011 0.000 1.077 55 D HN 1.880 nan 8.370 nan 0.000 0.432 56 G N -1.598 107.209 108.800 0.013 0.000 2.179 56 G HA2 -0.224 3.737 3.960 0.001 0.000 0.260 56 G HA3 -0.224 3.737 3.960 0.001 0.000 0.260 56 G C 0.689 175.599 174.900 0.016 0.000 0.977 56 G CA 0.620 45.727 45.100 0.012 0.000 0.641 56 G HN 1.301 nan 8.290 nan 0.000 0.533 57 I N 1.802 122.383 120.570 0.019 0.000 2.308 57 I HA 0.792 4.963 4.170 0.001 0.000 0.293 57 I C 0.938 177.073 176.117 0.030 0.000 1.078 57 I CA -0.422 60.893 61.300 0.025 0.000 1.292 57 I CB 0.144 38.156 38.000 0.021 0.000 1.423 57 I HN 0.246 nan 8.210 nan 0.000 0.493 58 M N 4.507 124.127 119.600 0.033 0.000 2.227 58 M HA 0.627 5.108 4.480 0.001 0.000 0.316 58 M C 0.835 177.164 176.300 0.048 0.000 1.144 58 M CA -0.406 54.911 55.300 0.029 0.000 1.121 58 M CB 1.391 33.999 32.600 0.013 0.000 1.440 58 M HN 0.822 nan 8.290 nan 0.000 0.473 59 A N 1.203 124.041 122.820 0.030 0.000 2.477 59 A HA 0.130 4.451 4.320 0.001 0.000 0.246 59 A C 0.622 178.247 177.584 0.068 0.000 1.078 59 A CA -0.218 51.846 52.037 0.046 0.000 0.770 59 A CB -0.189 18.805 19.000 -0.009 0.000 1.011 59 A HN 0.816 nan 8.150 nan 0.000 0.494 60 F N 2.199 122.130 119.950 -0.032 0.000 2.163 60 F HA 0.003 4.531 4.527 0.002 0.000 0.297 60 F C 0.711 176.488 175.800 -0.038 0.000 1.094 60 F CA 1.104 59.086 58.000 -0.030 0.000 1.290 60 F CB 0.159 39.147 39.000 -0.020 0.000 1.017 60 F HN 0.562 nan 8.300 nan 0.000 0.483 61 N N 1.109 119.784 118.700 -0.041 0.000 2.361 61 N HA 0.128 4.869 4.740 0.001 0.000 0.302 61 N C -1.147 174.279 175.510 -0.140 0.000 1.074 61 N CA -0.510 52.459 53.050 -0.134 0.000 0.850 61 N CB 1.519 40.006 38.487 -0.000 0.000 1.228 61 N HN 0.046 nan 8.380 nan 0.000 0.491 62 Q N 1.136 120.834 119.800 -0.171 0.000 2.281 62 Q HA 0.231 4.571 4.340 0.001 0.000 0.267 62 Q C -0.821 175.032 176.000 -0.246 0.000 1.053 62 Q CA 0.394 56.048 55.803 -0.248 0.000 0.905 62 Q CB 0.387 28.997 28.738 -0.212 0.000 1.195 62 Q HN 0.436 nan 8.270 nan 0.000 0.398 63 S N 3.083 118.487 115.700 -0.494 0.000 2.704 63 S HA 0.719 5.190 4.470 0.001 0.000 0.305 63 S C -1.328 172.828 174.600 -0.740 0.000 1.107 63 S CA -0.432 57.531 58.200 -0.396 0.000 0.993 63 S CB 0.596 63.640 63.200 -0.259 0.000 1.110 63 S HN 0.552 nan 8.310 nan 0.000 0.534 64 Y N 0.370 120.610 120.300 -0.100 0.000 2.605 64 Y HA 0.667 5.217 4.550 0.001 0.000 0.343 64 Y C -0.729 175.372 175.900 0.334 0.000 1.036 64 Y CA -1.309 56.846 58.100 0.092 0.000 1.065 64 Y CB 1.206 39.684 38.460 0.030 0.000 1.288 64 Y HN 0.506 nan 8.280 nan 0.000 0.481 65 L N -0.117 121.360 121.223 0.423 0.000 2.409 65 L HA 0.669 5.010 4.340 0.001 0.000 0.272 65 L C -1.499 175.465 176.870 0.157 0.000 0.980 65 L CA -0.869 54.099 54.840 0.213 0.000 0.826 65 L CB 1.773 43.856 42.059 0.039 0.000 1.268 65 L HN 0.524 nan 8.230 nan 0.000 0.407 66 N N 4.034 122.800 118.700 0.109 0.000 2.438 66 N HA 0.727 5.468 4.740 0.001 0.000 0.282 66 N C -1.176 174.370 175.510 0.059 0.000 1.037 66 N CA -0.632 52.468 53.050 0.083 0.000 0.942 66 N CB 1.535 40.059 38.487 0.061 0.000 1.136 66 N HN 0.533 nan 8.380 nan 0.000 0.481 67 L N 2.767 124.029 121.223 0.065 0.000 2.333 67 L HA 0.612 4.953 4.340 0.001 0.000 0.269 67 L C -2.187 174.710 176.870 0.045 0.000 1.010 67 L CA -2.258 52.618 54.840 0.059 0.000 0.818 67 L CB 1.972 44.088 42.059 0.095 0.000 1.306 67 L HN 0.323 nan 8.230 nan 0.000 0.430 68 P HA 0.168 nan 4.420 nan 0.000 0.271 68 P C -0.708 176.602 177.300 0.017 0.000 1.216 68 P CA -0.261 62.847 63.100 0.013 0.000 0.771 68 P CB 0.799 32.496 31.700 -0.005 0.000 0.864 69 K N 1.678 122.088 120.400 0.017 0.000 2.107 69 K HA 0.177 4.498 4.320 0.001 0.000 0.251 69 K C 0.672 177.276 176.600 0.007 0.000 1.012 69 K CA -0.101 56.198 56.287 0.021 0.000 0.920 69 K CB -0.875 31.638 32.500 0.021 0.000 1.033 69 K HN 0.596 nan 8.250 nan 0.000 0.478 70 D N -0.404 120.002 120.400 0.010 0.000 2.882 70 D HA -0.152 4.489 4.640 0.001 0.000 0.229 70 D C -0.039 176.250 176.300 -0.018 0.000 1.167 70 D CA 1.709 55.709 54.000 -0.000 0.000 0.759 70 D CB -1.911 38.889 40.800 -0.001 0.000 1.088 70 D HN 0.871 nan 8.370 nan 0.000 0.425 71 S N -0.945 114.736 115.700 -0.032 0.000 2.600 71 S HA 0.625 5.096 4.470 0.001 0.000 0.300 71 S C -0.356 174.170 174.600 -0.122 0.000 1.087 71 S CA -1.012 57.147 58.200 -0.068 0.000 0.965 71 S CB 2.800 65.957 63.200 -0.073 0.000 1.089 71 S HN -0.053 nan 8.310 nan 0.000 0.496 72 Q N 2.110 121.817 119.800 -0.155 0.000 2.431 72 Q HA 0.480 4.820 4.340 0.001 0.000 0.249 72 Q C -0.690 175.094 176.000 -0.361 0.000 1.025 72 Q CA -0.126 55.537 55.803 -0.233 0.000 0.835 72 Q CB 0.819 29.473 28.738 -0.140 0.000 1.207 72 Q HN 0.661 nan 8.270 nan 0.000 0.490 73 L N 0.674 121.467 121.223 -0.717 0.000 2.375 73 L HA 0.451 4.792 4.340 0.001 0.000 0.268 73 L C 0.723 177.117 176.870 -0.793 0.000 1.058 73 L CA -0.830 53.542 54.840 -0.779 0.000 0.803 73 L CB 1.420 42.958 42.059 -0.869 0.000 1.212 73 L HN 0.450 nan 8.230 nan 0.000 0.451 74 S N -0.116 115.390 115.700 -0.324 0.000 2.499 74 S HA 0.165 4.636 4.470 0.001 0.000 0.275 74 S C 0.820 175.510 174.600 0.150 0.000 1.257 74 S CA -0.258 57.902 58.200 -0.067 0.000 1.050 74 S CB 0.309 63.501 63.200 -0.013 0.000 0.937 74 S HN 0.430 nan 8.310 nan 0.000 0.490 75 Y N 3.777 124.254 120.300 0.295 0.000 2.207 75 Y HA -0.122 4.429 4.550 0.001 0.000 0.287 75 Y C 2.008 178.031 175.900 0.205 0.000 1.156 75 Y CA 1.176 59.503 58.100 0.379 0.000 1.182 75 Y CB -0.271 38.343 38.460 0.257 0.000 0.979 75 Y HN 0.645 nan 8.280 nan 0.000 0.521 76 L N 0.350 121.717 121.223 0.240 0.000 2.043 76 L HA -0.285 4.056 4.340 0.001 0.000 0.212 76 L C 1.802 178.740 176.870 0.114 0.000 1.075 76 L CA 1.944 56.856 54.840 0.120 0.000 0.752 76 L CB -0.846 41.220 42.059 0.012 0.000 0.891 76 L HN 0.204 nan 8.230 nan 0.000 0.432 77 D N -1.318 119.145 120.400 0.104 0.000 2.149 77 D HA -0.146 4.495 4.640 0.001 0.000 0.201 77 D C 2.174 178.518 176.300 0.072 0.000 0.972 77 D CA 0.997 55.040 54.000 0.070 0.000 0.835 77 D CB -0.008 40.818 40.800 0.044 0.000 0.966 77 D HN 0.269 nan 8.370 nan 0.000 0.476 78 L N 1.138 122.442 121.223 0.136 0.000 2.017 78 L HA -0.008 4.333 4.340 0.001 0.000 0.208 78 L C 2.248 179.089 176.870 -0.049 0.000 1.073 78 L CA 2.029 56.905 54.840 0.061 0.000 0.745 78 L CB -0.948 41.180 42.059 0.115 0.000 0.894 78 L HN 0.028 nan 8.230 nan 0.000 0.432 79 G N -0.955 107.902 108.800 0.095 0.000 2.450 79 G HA2 -0.380 3.581 3.960 0.001 0.000 0.220 79 G HA3 -0.380 3.581 3.960 0.001 0.000 0.220 79 G C 1.486 176.394 174.900 0.013 0.000 1.130 79 G CA 0.966 46.132 45.100 0.110 0.000 0.760 79 G HN 0.513 nan 8.290 nan 0.000 0.557 80 N N 0.178 118.889 118.700 0.019 0.000 2.188 80 N HA -0.039 4.702 4.740 0.001 0.000 0.184 80 N C 2.112 177.597 175.510 -0.041 0.000 1.018 80 N CA 1.235 54.285 53.050 0.000 0.000 0.858 80 N CB -0.156 38.340 38.487 0.016 0.000 0.989 80 N HN 0.260 nan 8.380 nan 0.000 0.426 81 K N -0.466 119.889 120.400 -0.073 0.000 2.026 81 K HA -0.020 4.300 4.320 0.001 0.000 0.208 81 K C 1.875 178.366 176.600 -0.181 0.000 1.048 81 K CA 0.961 57.179 56.287 -0.116 0.000 0.929 81 K CB -0.267 32.155 32.500 -0.130 0.000 0.713 81 K HN -0.033 nan 8.250 nan 0.000 0.439 82 V N 1.655 121.418 119.914 -0.252 0.000 2.252 82 V HA -0.337 3.784 4.120 0.001 0.000 0.249 82 V C 1.977 177.986 176.094 -0.142 0.000 1.056 82 V CA 1.883 64.006 62.300 -0.295 0.000 1.022 82 V CB -0.396 31.159 31.823 -0.447 0.000 0.641 82 V HN 0.311 nan 8.190 nan 0.000 0.445 83 K N -0.022 120.337 120.400 -0.069 0.000 2.113 83 K HA -0.185 4.136 4.320 0.001 0.000 0.208 83 K C 2.246 178.857 176.600 0.018 0.000 1.047 83 K CA 1.513 57.796 56.287 -0.007 0.000 0.928 83 K CB -0.427 32.076 32.500 0.005 0.000 0.716 83 K HN 0.519 nan 8.250 nan 0.000 0.446 84 A N 1.255 124.071 122.820 -0.006 0.000 1.873 84 A HA -0.119 4.202 4.320 0.001 0.000 0.215 84 A C 2.108 179.713 177.584 0.035 0.000 1.186 84 A CA 1.128 53.189 52.037 0.040 0.000 0.616 84 A CB -0.596 18.407 19.000 0.004 0.000 0.823 84 A HN 0.151 nan 8.150 nan 0.000 0.442 85 L N -0.712 120.471 121.223 -0.068 0.000 2.012 85 L HA -0.216 4.125 4.340 0.001 0.000 0.210 85 L C 2.626 179.479 176.870 -0.029 0.000 1.073 85 L CA 1.294 56.070 54.840 -0.106 0.000 0.748 85 L CB -0.532 41.346 42.059 -0.302 0.000 0.891 85 L HN 0.386 nan 8.230 nan 0.000 0.431 86 L N -1.734 119.484 121.223 -0.008 0.000 2.079 86 L HA -0.291 4.050 4.340 0.001 0.000 0.210 86 L C 2.488 179.405 176.870 0.079 0.000 1.081 86 L CA 1.535 56.396 54.840 0.036 0.000 0.752 86 L CB -0.430 41.657 42.059 0.047 0.000 0.896 86 L HN 0.253 nan 8.230 nan 0.000 0.433 87 Y N 0.430 120.718 120.300 -0.019 0.000 2.176 87 Y HA -0.225 4.325 4.550 0.001 0.000 0.291 87 Y C 2.426 178.324 175.900 -0.004 0.000 1.122 87 Y CA 1.487 59.582 58.100 -0.009 0.000 1.128 87 Y CB 0.064 38.518 38.460 -0.010 0.000 1.005 87 Y HN 0.177 nan 8.280 nan 0.000 0.509 88 D N 0.228 120.595 120.400 -0.056 0.000 2.149 88 D HA -0.176 4.465 4.640 0.001 0.000 0.198 88 D C 1.709 177.936 176.300 -0.121 0.000 0.990 88 D CA 1.715 55.641 54.000 -0.124 0.000 0.839 88 D CB -0.096 40.700 40.800 -0.006 0.000 0.948 88 D HN 0.607 nan 8.370 nan 0.000 0.460 89 E N -0.357 119.805 120.200 -0.063 0.000 2.127 89 E HA 0.068 4.419 4.350 0.001 0.000 0.191 89 E C 1.494 178.069 176.600 -0.042 0.000 0.964 89 E CA 0.289 56.673 56.400 -0.027 0.000 0.832 89 E CB 0.494 30.214 29.700 0.034 0.000 0.790 89 E HN -0.024 nan 8.360 nan 0.000 0.465 90 R N -0.437 120.035 120.500 -0.047 0.000 2.508 90 R HA 0.172 4.513 4.340 0.001 0.000 0.300 90 R C 0.599 176.860 176.300 -0.065 0.000 0.970 90 R CA 0.490 56.568 56.100 -0.037 0.000 1.102 90 R CB 1.025 31.326 30.300 0.001 0.000 1.246 90 R HN 0.246 nan 8.270 nan 0.000 0.539 91 G N 1.545 110.250 108.800 -0.159 0.000 2.249 91 G HA2 -0.260 3.701 3.960 0.001 0.000 0.273 91 G HA3 -0.260 3.701 3.960 0.001 0.000 0.273 91 G C 0.085 174.988 174.900 0.005 0.000 1.036 91 G CA 0.417 45.396 45.100 -0.203 0.000 0.824 91 G HN 0.140 nan 8.290 nan 0.000 0.504 92 V N 1.852 121.815 119.914 0.081 0.000 2.408 92 V HA 0.535 4.656 4.120 0.001 0.000 0.267 92 V C 1.250 177.497 176.094 0.255 0.000 1.047 92 V CA 0.237 62.618 62.300 0.136 0.000 0.937 92 V CB 0.896 32.774 31.823 0.091 0.000 0.999 92 V HN 0.690 nan 8.190 nan 0.000 0.472 93 T N 3.629 118.300 114.554 0.195 0.000 2.824 93 T HA 0.369 4.720 4.350 0.001 0.000 0.277 93 T C -1.784 172.945 174.700 0.049 0.000 0.975 93 T CA -1.821 60.357 62.100 0.129 0.000 0.966 93 T CB 1.442 70.367 68.868 0.095 0.000 1.054 93 T HN 0.359 nan 8.240 nan 0.000 0.533 94 P HA -0.066 nan 4.420 nan 0.000 0.216 94 P C 1.550 178.855 177.300 0.009 0.000 1.153 94 P CA 1.214 64.309 63.100 -0.007 0.000 0.848 94 P CB 0.002 31.681 31.700 -0.035 0.000 0.787 95 E N 0.299 120.504 120.200 0.009 0.000 2.077 95 E HA -0.247 4.104 4.350 0.001 0.000 0.193 95 E C 1.974 178.587 176.600 0.021 0.000 0.989 95 E CA 1.286 57.694 56.400 0.013 0.000 0.800 95 E CB -0.525 29.182 29.700 0.013 0.000 0.746 95 E HN -0.111 nan 8.360 nan 0.000 0.452 96 K N 0.860 121.278 120.400 0.030 0.000 2.074 96 K HA -0.113 4.208 4.320 0.001 0.000 0.209 96 K C 1.953 178.571 176.600 0.030 0.000 1.048 96 K CA 1.892 58.199 56.287 0.033 0.000 0.926 96 K CB -0.316 32.212 32.500 0.047 0.000 0.713 96 K HN 0.327 nan 8.250 nan 0.000 0.444 97 I N -0.271 120.318 120.570 0.032 0.000 2.252 97 I HA -0.266 3.905 4.170 0.001 0.000 0.245 97 I C 2.744 178.874 176.117 0.022 0.000 1.102 97 I CA 1.332 62.650 61.300 0.030 0.000 1.385 97 I CB -0.492 37.528 38.000 0.034 0.000 1.064 97 I HN 0.225 nan 8.210 nan 0.000 0.414 98 R N 1.261 121.772 120.500 0.019 0.000 2.096 98 R HA -0.179 4.162 4.340 0.001 0.000 0.240 98 R C 1.712 178.019 176.300 0.012 0.000 1.139 98 R CA 2.222 58.330 56.100 0.014 0.000 0.952 98 R CB -1.679 28.628 30.300 0.011 0.000 0.854 98 R HN 0.470 nan 8.270 nan 0.000 0.436 99 N N -0.033 118.675 118.700 0.014 0.000 2.353 99 N HA 0.193 4.934 4.740 0.001 0.000 0.185 99 N C 0.745 176.262 175.510 0.012 0.000 1.098 99 N CA 0.617 53.674 53.050 0.012 0.000 0.872 99 N CB 0.062 38.556 38.487 0.012 0.000 0.970 99 N HN 0.714 nan 8.380 nan 0.000 0.467 100 A N 1.310 124.139 122.820 0.015 0.000 2.475 100 A HA 0.346 4.667 4.320 0.001 0.000 0.239 100 A C 1.682 179.272 177.584 0.010 0.000 1.087 100 A CA 0.673 52.718 52.037 0.014 0.000 0.779 100 A CB 0.213 19.224 19.000 0.018 0.000 1.036 100 A HN 0.328 nan 8.150 nan 0.000 0.506 101 K N 0.071 120.476 120.400 0.009 0.000 2.103 101 K HA 0.239 4.560 4.320 0.001 0.000 0.204 101 K C 0.855 177.457 176.600 0.004 0.000 1.052 101 K CA 1.885 58.175 56.287 0.005 0.000 0.945 101 K CB -0.741 31.762 32.500 0.005 0.000 0.722 101 K HN 1.990 nan 8.250 nan 0.000 0.443 102 S N -2.652 113.051 115.700 0.006 0.000 2.535 102 S HA 0.687 5.158 4.470 0.001 0.000 0.272 102 S C -1.120 173.486 174.600 0.010 0.000 1.149 102 S CA -0.301 57.901 58.200 0.003 0.000 0.888 102 S CB 1.661 64.860 63.200 -0.001 0.000 1.110 102 S HN 1.184 nan 8.310 nan 0.000 0.463 103 A N 1.524 124.350 122.820 0.010 0.000 2.499 103 A HA 0.809 5.130 4.320 0.001 0.000 0.280 103 A C -0.347 177.249 177.584 0.021 0.000 1.135 103 A CA -0.358 51.694 52.037 0.025 0.000 0.744 103 A CB 0.619 19.639 19.000 0.032 0.000 1.213 103 A HN 2.202 nan 8.150 nan 0.000 0.434 104 V N -0.139 119.792 119.914 0.028 0.000 3.202 104 V HA 0.974 5.095 4.120 0.001 0.000 0.306 104 V C -1.328 174.820 176.094 0.089 0.000 1.283 104 V CA -1.049 61.251 62.300 -0.000 0.000 1.065 104 V CB 1.738 33.527 31.823 -0.056 0.000 1.079 104 V HN 1.594 nan 8.190 nan 0.000 0.448 105 Y N -1.247 119.032 120.300 -0.036 0.000 2.401 105 Y HA 0.862 5.413 4.550 0.001 0.000 0.330 105 Y C -0.695 175.161 175.900 -0.073 0.000 1.071 105 Y CA -0.887 57.183 58.100 -0.051 0.000 1.049 105 Y CB 1.367 39.794 38.460 -0.055 0.000 1.239 105 Y HN 0.698 nan 8.280 nan 0.000 0.437 106 T N 6.002 120.602 114.554 0.076 0.000 2.795 106 T HA 0.572 4.923 4.350 0.001 0.000 0.282 106 T C -0.185 174.485 174.700 -0.050 0.000 0.980 106 T CA -0.454 61.621 62.100 -0.042 0.000 1.012 106 T CB 0.688 69.523 68.868 -0.054 0.000 0.936 106 T HN 0.618 nan 8.240 nan 0.000 0.457 107 I N 3.069 123.527 120.570 -0.188 0.000 2.321 107 I HA 0.255 4.426 4.170 0.001 0.000 0.291 107 I C 0.324 176.095 176.117 -0.576 0.000 0.998 107 I CA -0.553 60.495 61.300 -0.420 0.000 1.227 107 I CB 1.320 38.897 38.000 -0.704 0.000 1.368 107 I HN 0.505 nan 8.210 nan 0.000 0.466 108 T N 5.086 119.373 114.554 -0.445 0.000 2.743 108 T HA 0.283 4.634 4.350 0.001 0.000 0.292 108 T C -0.367 174.137 174.700 -0.326 0.000 0.972 108 T CA -0.409 61.499 62.100 -0.320 0.000 0.967 108 T CB 0.260 69.048 68.868 -0.133 0.000 0.926 108 T HN 0.309 nan 8.240 nan 0.000 0.459 109 W N 1.873 123.182 121.300 0.015 0.000 2.086 109 W HA 0.317 4.977 4.660 0.001 0.000 0.355 109 W C 1.702 178.234 176.519 0.021 0.000 1.313 109 W CA -0.903 56.454 57.345 0.020 0.000 1.358 109 W CB 0.639 30.115 29.460 0.027 0.000 1.166 109 W HN 0.581 nan 8.180 nan 0.000 0.630 110 K N 0.425 121.001 120.400 0.293 0.000 2.283 110 K HA -0.167 4.154 4.320 0.001 0.000 0.202 110 K C 1.181 177.865 176.600 0.139 0.000 1.048 110 K CA 1.340 57.726 56.287 0.166 0.000 0.948 110 K CB -0.186 32.397 32.500 0.138 0.000 0.742 110 K HN 0.485 nan 8.250 nan 0.000 0.458 111 D N -0.605 119.897 120.400 0.170 0.000 2.336 111 D HA -0.015 4.626 4.640 0.001 0.000 0.229 111 D C 1.084 177.453 176.300 0.114 0.000 1.061 111 D CA 0.813 54.883 54.000 0.116 0.000 0.875 111 D CB 0.128 40.984 40.800 0.093 0.000 0.904 111 D HN 0.253 nan 8.370 nan 0.000 0.525 112 G N -0.268 108.610 108.800 0.130 0.000 2.176 112 G HA2 -0.281 3.680 3.960 0.001 0.000 0.253 112 G HA3 -0.281 3.680 3.960 0.001 0.000 0.253 112 G C 0.358 175.328 174.900 0.116 0.000 0.979 112 G CA 0.280 45.437 45.100 0.095 0.000 0.641 112 G HN 0.455 nan 8.290 nan 0.000 0.530 113 S N 0.753 116.574 115.700 0.203 0.000 2.576 113 S HA 0.543 5.014 4.470 0.001 0.000 0.276 113 S C 0.372 175.110 174.600 0.231 0.000 1.339 113 S CA 0.012 58.366 58.200 0.257 0.000 1.039 113 S CB 1.516 64.945 63.200 0.383 0.000 0.902 113 S HN 0.491 nan 8.310 nan 0.000 0.516 114 K N 1.081 121.567 120.400 0.144 0.000 2.208 114 K HA 0.570 4.891 4.320 0.001 0.000 0.247 114 K C -0.679 175.964 176.600 0.071 0.000 0.953 114 K CA -0.929 55.365 56.287 0.011 0.000 0.837 114 K CB 1.346 33.839 32.500 -0.012 0.000 1.131 114 K HN 0.397 nan 8.250 nan 0.000 0.431 115 K N 1.943 122.318 120.400 -0.043 0.000 2.687 115 K HA 0.120 4.441 4.320 0.001 0.000 0.249 115 K C -1.581 174.962 176.600 -0.097 0.000 0.994 115 K CA -0.357 55.951 56.287 0.035 0.000 0.913 115 K CB 1.386 34.026 32.500 0.235 0.000 1.202 115 K HN 0.532 nan 8.250 nan 0.000 0.460 116 E N 3.592 123.732 120.200 -0.100 0.000 2.200 116 E HA 0.342 4.693 4.350 0.001 0.000 0.283 116 E C -1.042 175.405 176.600 -0.255 0.000 1.015 116 E CA -0.821 55.477 56.400 -0.170 0.000 0.819 116 E CB 1.086 30.720 29.700 -0.111 0.000 1.081 116 E HN 0.414 nan 8.360 nan 0.000 0.397 117 V N 4.431 124.063 119.914 -0.470 0.000 2.483 117 V HA 0.136 4.257 4.120 0.001 0.000 0.295 117 V C -0.214 175.630 176.094 -0.416 0.000 1.035 117 V CA -0.769 61.195 62.300 -0.560 0.000 0.896 117 V CB 1.764 32.933 31.823 -1.090 0.000 0.986 117 V HN 0.714 nan 8.190 nan 0.000 0.447 118 D N 3.524 123.782 120.400 -0.237 0.000 2.313 118 D HA 0.298 4.939 4.640 0.001 0.000 0.239 118 D C 0.771 177.027 176.300 -0.073 0.000 1.142 118 D CA -0.088 53.835 54.000 -0.128 0.000 0.847 118 D CB 1.632 42.380 40.800 -0.086 0.000 1.082 118 D HN 0.412 nan 8.370 nan 0.000 0.480 119 L N 3.417 124.627 121.223 -0.022 0.000 2.240 119 L HA -0.007 4.334 4.340 0.001 0.000 0.211 119 L C 2.178 179.064 176.870 0.025 0.000 1.106 119 L CA 0.555 55.419 54.840 0.040 0.000 0.793 119 L CB 0.004 42.114 42.059 0.084 0.000 0.927 119 L HN 0.285 nan 8.230 nan 0.000 0.446 120 K N 0.726 121.130 120.400 0.008 0.000 2.439 120 K HA -0.054 4.267 4.320 0.001 0.000 0.197 120 K C 0.987 177.590 176.600 0.005 0.000 1.041 120 K CA 0.659 56.951 56.287 0.008 0.000 0.970 120 K CB -0.095 32.406 32.500 0.003 0.000 0.773 120 K HN 0.173 nan 8.250 nan 0.000 0.479 121 K N 2.202 122.601 120.400 -0.002 0.000 2.385 121 K HA 0.063 4.384 4.320 0.001 0.000 0.229 121 K C -0.759 175.846 176.600 0.009 0.000 1.089 121 K CA -0.391 55.895 56.287 -0.001 0.000 1.060 121 K CB 0.062 32.552 32.500 -0.017 0.000 1.698 121 K HN -0.086 nan 8.250 nan 0.000 0.469 122 D N 1.270 121.683 120.400 0.023 0.000 2.688 122 D HA 0.052 4.693 4.640 0.001 0.000 0.228 122 D C -0.180 176.150 176.300 0.050 0.000 1.116 122 D CA 0.382 54.405 54.000 0.038 0.000 1.023 122 D CB -0.107 40.718 40.800 0.042 0.000 1.100 122 D HN 0.393 nan 8.370 nan 0.000 0.487 123 S N 2.279 118.006 115.700 0.045 0.000 2.578 123 S HA 0.274 4.745 4.470 0.001 0.000 0.283 123 S C -0.405 174.253 174.600 0.097 0.000 1.195 123 S CA -0.786 57.457 58.200 0.072 0.000 1.050 123 S CB 0.482 63.712 63.200 0.049 0.000 1.012 123 S HN 0.359 nan 8.310 nan 0.000 0.511 124 Y N 3.283 123.598 120.300 0.025 0.000 2.480 124 Y HA 0.426 4.977 4.550 0.002 0.000 0.338 124 Y C 0.439 176.361 175.900 0.037 0.000 1.220 124 Y CA 0.820 58.940 58.100 0.035 0.000 1.430 124 Y CB 0.697 39.174 38.460 0.028 0.000 1.311 124 Y HN 0.671 nan 8.280 nan 0.000 0.575 125 T N 3.541 117.580 114.554 -0.859 0.000 2.868 125 T HA 0.616 4.967 4.350 0.001 0.000 0.306 125 T C -0.154 174.121 174.700 -0.708 0.000 1.224 125 T CA -0.130 61.657 62.100 -0.523 0.000 1.012 125 T CB 1.164 69.911 68.868 -0.202 0.000 1.221 125 T HN 0.818 nan 8.240 nan 0.000 0.499 126 A N 2.646 125.313 122.820 -0.256 0.000 2.229 126 A HA 0.350 4.671 4.320 0.001 0.000 0.211 126 A C 0.818 178.405 177.584 0.005 0.000 1.193 126 A CA -0.105 51.876 52.037 -0.093 0.000 0.879 126 A CB -0.174 18.864 19.000 0.064 0.000 0.911 126 A HN 0.770 nan 8.150 nan 0.000 0.492 127 N N 0.949 119.677 118.700 0.046 0.000 2.293 127 N HA 0.132 4.872 4.740 0.001 0.000 0.253 127 N C -0.582 175.105 175.510 0.296 0.000 1.248 127 N CA 0.957 54.105 53.050 0.163 0.000 0.845 127 N CB 0.437 39.012 38.487 0.146 0.000 1.073 127 N HN 0.352 nan 8.380 nan 0.000 0.464 128 L N 1.858 123.212 121.223 0.219 0.000 2.319 128 L HA 0.639 4.980 4.340 0.001 0.000 0.267 128 L C -0.190 176.747 176.870 0.113 0.000 1.011 128 L CA -1.110 53.764 54.840 0.057 0.000 0.818 128 L CB 1.102 43.120 42.059 -0.068 0.000 1.316 128 L HN 0.432 nan 8.230 nan 0.000 0.432 129 F N -2.317 117.575 119.950 -0.097 0.000 2.620 129 F HA 0.519 5.046 4.527 0.001 0.000 0.320 129 F C -0.466 175.306 175.800 -0.045 0.000 1.069 129 F CA -1.212 56.739 58.000 -0.081 0.000 0.953 129 F CB 0.846 39.730 39.000 -0.194 0.000 1.322 129 F HN 0.241 nan 8.300 nan 0.000 0.479 130 D N 1.704 122.226 120.400 0.203 0.000 2.344 130 D HA 0.043 4.684 4.640 0.001 0.000 0.253 130 D C 1.109 177.587 176.300 0.297 0.000 1.255 130 D CA 0.437 54.511 54.000 0.125 0.000 0.894 130 D CB 1.622 42.456 40.800 0.057 0.000 1.067 130 D HN 0.758 nan 8.370 nan 0.000 0.492 131 S N 3.643 119.432 115.700 0.148 0.000 2.372 131 S HA -0.251 4.220 4.470 0.001 0.000 0.227 131 S C 1.315 176.046 174.600 0.218 0.000 1.044 131 S CA 1.596 59.929 58.200 0.221 0.000 1.050 131 S CB -0.113 63.125 63.200 0.063 0.000 0.901 131 S HN 0.547 nan 8.310 nan 0.000 0.447 132 N N 0.274 119.060 118.700 0.143 0.000 2.585 132 N HA -0.012 4.729 4.740 0.001 0.000 0.188 132 N C 1.535 177.142 175.510 0.162 0.000 1.102 132 N CA 0.742 53.865 53.050 0.123 0.000 0.920 132 N CB -0.130 38.404 38.487 0.078 0.000 0.963 132 N HN 0.334 nan 8.380 nan 0.000 0.447 133 S N 0.708 116.551 115.700 0.238 0.000 2.501 133 S HA 0.087 4.558 4.470 0.001 0.000 0.220 133 S C 0.674 175.544 174.600 0.451 0.000 0.997 133 S CA -0.274 58.116 58.200 0.316 0.000 0.919 133 S CB -0.089 63.281 63.200 0.283 0.000 0.778 133 S HN 0.299 nan 8.310 nan 0.000 0.523 134 I N 0.212 120.984 120.570 0.336 0.000 2.441 134 I HA 0.493 4.664 4.170 0.001 0.000 0.287 134 I C 0.849 177.011 176.117 0.076 0.000 1.049 134 I CA -0.605 60.776 61.300 0.135 0.000 1.381 134 I CB 1.391 39.360 38.000 -0.052 0.000 1.409 134 I HN -0.125 nan 8.210 nan 0.000 0.523 135 K N 4.496 124.908 120.400 0.021 0.000 2.063 135 K HA 0.117 4.438 4.320 0.001 0.000 0.204 135 K C 0.430 177.022 176.600 -0.014 0.000 1.039 135 K CA 1.039 57.339 56.287 0.022 0.000 0.957 135 K CB 0.215 32.727 32.500 0.021 0.000 0.764 135 K HN 0.903 nan 8.250 nan 0.000 0.447 136 Q N -0.776 118.980 119.800 -0.072 0.000 2.590 136 Q HA 0.413 4.754 4.340 0.001 0.000 0.295 136 Q C -1.480 174.454 176.000 -0.110 0.000 0.973 136 Q CA -0.906 54.852 55.803 -0.074 0.000 0.768 136 Q CB 1.450 30.148 28.738 -0.068 0.000 1.479 136 Q HN 0.117 nan 8.270 nan 0.000 0.419 137 I N 1.738 122.269 120.570 -0.065 0.000 2.466 137 I HA 0.386 4.557 4.170 0.001 0.000 0.289 137 I C -1.334 174.785 176.117 0.002 0.000 1.026 137 I CA -0.838 60.431 61.300 -0.052 0.000 1.078 137 I CB 2.055 40.005 38.000 -0.084 0.000 1.249 137 I HN 0.573 nan 8.210 nan 0.000 0.429 138 D N 8.087 128.494 120.400 0.013 0.000 2.440 138 D HA 0.466 5.107 4.640 0.001 0.000 0.239 138 D C -0.325 176.017 176.300 0.071 0.000 1.084 138 D CA -0.146 53.870 54.000 0.028 0.000 0.843 138 D CB 2.199 42.999 40.800 -0.001 0.000 1.097 138 D HN 0.276 nan 8.370 nan 0.000 0.531 139 I N 1.861 122.476 120.570 0.075 0.000 2.353 139 I HA 0.274 4.444 4.170 0.001 0.000 0.293 139 I C 0.378 176.535 176.117 0.067 0.000 0.992 139 I CA -0.461 60.895 61.300 0.093 0.000 1.268 139 I CB 1.134 39.163 38.000 0.050 0.000 1.387 139 I HN 0.117 nan 8.210 nan 0.000 0.478 140 N N 4.925 123.665 118.700 0.066 0.000 2.500 140 N HA 0.506 5.247 4.740 0.001 0.000 0.291 140 N C -1.766 173.766 175.510 0.038 0.000 1.092 140 N CA -0.419 52.655 53.050 0.041 0.000 0.890 140 N CB 1.983 40.486 38.487 0.026 0.000 1.466 140 N HN 0.255 nan 8.380 nan 0.000 0.507 141 V N 3.302 123.236 119.914 0.034 0.000 2.495 141 V HA 0.462 4.583 4.120 0.001 0.000 0.298 141 V C -0.522 175.585 176.094 0.022 0.000 1.031 141 V CA -0.499 61.819 62.300 0.030 0.000 0.871 141 V CB 1.741 33.585 31.823 0.036 0.000 0.988 141 V HN 0.567 nan 8.190 nan 0.000 0.432 142 K N 2.833 123.244 120.400 0.018 0.000 2.463 142 K HA 0.474 4.795 4.320 0.001 0.000 0.255 142 K C 0.136 176.744 176.600 0.013 0.000 0.942 142 K CA -0.530 55.765 56.287 0.014 0.000 0.814 142 K CB 2.266 34.771 32.500 0.009 0.000 1.122 142 K HN 0.659 nan 8.250 nan 0.000 0.425 143 T N 1.219 115.781 114.554 0.013 0.000 2.837 143 T HA -0.066 4.285 4.350 0.001 0.000 0.248 143 T C 0.769 175.474 174.700 0.009 0.000 1.033 143 T CA 0.909 63.016 62.100 0.012 0.000 1.150 143 T CB 0.059 68.934 68.868 0.013 0.000 0.865 143 T HN 0.406 nan 8.240 nan 0.000 0.425 144 K N 0.000 120.405 120.400 0.008 0.000 2.780 144 K HA 0.000 4.321 4.320 0.001 0.000 0.191 144 K CA 0.000 56.291 56.287 0.006 0.000 0.838 144 K CB 0.000 32.503 32.500 0.006 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543