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 3m45_1_D DATA FIRST_RESID 35 DATA SEQUENCE FPLTQNVTVV EGGTAILTcR VDQNDNTSLQ WSNPAQQTLY FDDKKALRDN DATA SEQUENCE RIELVRASWH ELSISVSDVS LSDEGQYTcS LFTMPVKTSK AYLTVLG 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 35 F HA 0.000 nan 4.527 nan 0.000 0.279 35 F C 0.000 175.773 175.800 -0.046 0.000 0.967 35 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 35 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 36 P HA 0.515 nan 4.420 nan 0.000 0.285 36 P C -0.642 176.637 177.300 -0.035 0.000 1.259 36 P CA 0.039 63.074 63.100 -0.109 0.000 0.794 36 P CB 2.824 34.391 31.700 -0.222 0.000 0.940 37 L N 2.124 123.332 121.223 -0.025 0.000 2.404 37 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 37 L C 0.450 177.330 176.870 0.016 0.000 0.980 37 L CA -0.036 54.809 54.840 0.008 0.000 0.836 37 L CB 2.269 44.351 42.059 0.039 0.000 1.238 37 L HN 0.383 nan 8.230 nan 0.000 0.408 38 T N 1.922 116.499 114.554 0.038 0.000 2.807 38 T HA 0.661 5.010 4.350 -0.001 0.000 0.277 38 T C -1.329 173.439 174.700 0.113 0.000 1.006 38 T CA -0.354 61.809 62.100 0.106 0.000 1.006 38 T CB 1.884 70.856 68.868 0.174 0.000 1.274 38 T HN 0.594 nan 8.240 nan 0.000 0.569 39 Q N 0.941 120.825 119.800 0.140 0.000 2.377 39 Q HA 0.424 4.764 4.340 -0.001 0.000 0.279 39 Q C -1.236 174.831 176.000 0.112 0.000 1.049 39 Q CA -0.923 54.943 55.803 0.106 0.000 0.825 39 Q CB 1.520 30.303 28.738 0.075 0.000 1.401 39 Q HN 0.569 nan 8.270 nan 0.000 0.404 40 N N 0.307 119.071 118.700 0.107 0.000 2.294 40 N HA 0.106 4.845 4.740 -0.001 0.000 0.248 40 N C -1.177 174.377 175.510 0.074 0.000 1.242 40 N CA 0.483 53.604 53.050 0.118 0.000 0.848 40 N CB 0.538 39.096 38.487 0.119 0.000 1.084 40 N HN 0.212 nan 8.380 nan 0.000 0.457 41 V N 1.307 121.258 119.914 0.062 0.000 2.760 41 V HA 0.388 4.508 4.120 -0.001 0.000 0.309 41 V C -0.099 176.006 176.094 0.018 0.000 1.077 41 V CA -0.713 61.591 62.300 0.008 0.000 0.910 41 V CB 2.292 34.078 31.823 -0.063 0.000 1.008 41 V HN 0.622 nan 8.190 nan 0.000 0.424 42 T N 3.733 118.293 114.554 0.010 0.000 2.823 42 T HA 0.716 5.066 4.350 -0.001 0.000 0.279 42 T C -0.909 173.783 174.700 -0.013 0.000 0.998 42 T CA -0.430 61.678 62.100 0.013 0.000 0.994 42 T CB 1.772 70.654 68.868 0.024 0.000 0.960 42 T HN 0.522 nan 8.240 nan 0.000 0.448 43 V N 3.511 123.416 119.914 -0.015 0.000 2.932 43 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 43 V C -0.909 175.176 176.094 -0.015 0.000 1.147 43 V CA -0.711 61.573 62.300 -0.027 0.000 0.951 43 V CB 2.253 34.042 31.823 -0.055 0.000 1.031 43 V HN 0.735 nan 8.190 nan 0.000 0.426 44 V N 5.163 125.069 119.914 -0.014 0.000 2.555 44 V HA 0.265 4.385 4.120 -0.001 0.000 0.286 44 V C 0.752 176.839 176.094 -0.011 0.000 1.044 44 V CA -0.154 62.141 62.300 -0.008 0.000 1.026 44 V CB 1.214 33.033 31.823 -0.007 0.000 0.981 44 V HN 1.002 nan 8.190 nan 0.000 0.480 45 E N 2.833 123.030 120.200 -0.005 0.000 2.696 45 E HA 0.007 4.357 4.350 -0.001 0.000 0.270 45 E C 1.408 178.002 176.600 -0.010 0.000 0.958 45 E CA 1.098 57.494 56.400 -0.006 0.000 0.964 45 E CB 0.154 29.854 29.700 -0.000 0.000 0.948 45 E HN 1.078 nan 8.360 nan 0.000 0.472 46 G N 2.437 111.230 108.800 -0.012 0.000 2.284 46 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.261 46 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.261 46 G C 0.543 175.432 174.900 -0.019 0.000 0.997 46 G CA 0.348 45.440 45.100 -0.013 0.000 0.621 46 G HN 0.876 nan 8.290 nan 0.000 0.534 47 G N -0.983 107.803 108.800 -0.023 0.000 2.563 47 G HA2 0.542 4.502 3.960 -0.001 0.000 0.283 47 G HA3 0.542 4.502 3.960 -0.001 0.000 0.283 47 G C -0.209 174.666 174.900 -0.041 0.000 1.309 47 G CA 0.644 45.727 45.100 -0.029 0.000 1.022 47 G HN 0.623 nan 8.290 nan 0.000 0.501 48 T N 0.441 114.967 114.554 -0.048 0.000 2.770 48 T HA 0.600 4.949 4.350 -0.001 0.000 0.283 48 T C 0.201 174.851 174.700 -0.083 0.000 0.988 48 T CA -0.038 62.024 62.100 -0.064 0.000 0.957 48 T CB 1.285 70.119 68.868 -0.057 0.000 0.930 48 T HN 0.801 nan 8.240 nan 0.000 0.443 49 A N 3.962 126.713 122.820 -0.116 0.000 2.303 49 A HA 0.821 5.141 4.320 -0.001 0.000 0.317 49 A C -0.312 177.163 177.584 -0.181 0.000 1.149 49 A CA -0.710 51.238 52.037 -0.148 0.000 0.822 49 A CB 0.428 19.313 19.000 -0.191 0.000 1.131 49 A HN 0.872 nan 8.150 nan 0.000 0.493 50 I N 2.252 122.720 120.570 -0.170 0.000 2.378 50 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 50 I C -0.916 175.067 176.117 -0.223 0.000 0.992 50 I CA -0.299 60.890 61.300 -0.186 0.000 1.154 50 I CB 1.566 39.494 38.000 -0.121 0.000 1.315 50 I HN 0.485 nan 8.210 nan 0.000 0.448 51 L N 6.213 127.231 121.223 -0.342 0.000 2.287 51 L HA 0.494 4.833 4.340 -0.001 0.000 0.287 51 L C -0.251 176.565 176.870 -0.089 0.000 1.022 51 L CA -0.290 54.312 54.840 -0.396 0.000 0.814 51 L CB 1.593 43.045 42.059 -1.013 0.000 1.217 51 L HN 0.508 nan 8.230 nan 0.000 0.420 52 T N 1.779 116.442 114.554 0.181 0.000 2.792 52 T HA 0.353 4.702 4.350 -0.001 0.000 0.280 52 T C -0.951 173.985 174.700 0.394 0.000 0.990 52 T CA -0.356 61.905 62.100 0.268 0.000 0.960 52 T CB 1.503 70.441 68.868 0.117 0.000 0.939 52 T HN 0.625 nan 8.240 nan 0.000 0.439 53 c N 4.825 123.604 118.600 0.299 0.000 2.441 53 c HA 0.772 5.341 4.570 -0.001 0.000 0.318 53 c C -0.902 173.192 174.090 0.007 0.000 1.222 53 c CA -0.758 55.594 56.329 0.040 0.000 1.474 53 c CB 0.384 42.684 42.510 -0.349 0.000 2.125 53 c HN 0.767 nan 8.230 nan 0.000 0.479 54 R N 4.085 124.586 120.500 0.002 0.000 2.562 54 R HA 0.688 5.027 4.340 -0.001 0.000 0.298 54 R C -1.434 174.886 176.300 0.033 0.000 0.961 54 R CA -0.552 55.569 56.100 0.036 0.000 0.881 54 R CB 1.928 32.261 30.300 0.055 0.000 1.159 54 R HN 0.598 nan 8.270 nan 0.000 0.450 55 V N 3.849 123.812 119.914 0.082 0.000 2.349 55 V HA 0.086 4.205 4.120 -0.001 0.000 0.284 55 V C 0.535 176.783 176.094 0.258 0.000 1.014 55 V CA -0.549 61.826 62.300 0.125 0.000 0.826 55 V CB 1.551 33.382 31.823 0.013 0.000 1.009 55 V HN 0.622 nan 8.190 nan 0.000 0.431 56 D N 2.776 123.318 120.400 0.237 0.000 2.137 56 D HA -0.143 4.496 4.640 -0.001 0.000 0.189 56 D C 0.778 177.207 176.300 0.216 0.000 0.998 56 D CA 1.862 55.969 54.000 0.178 0.000 0.839 56 D CB 0.214 41.084 40.800 0.116 0.000 0.962 56 D HN 0.684 nan 8.370 nan 0.000 0.446 57 Q N -0.427 119.554 119.800 0.302 0.000 2.356 57 Q HA 0.540 4.879 4.340 -0.001 0.000 0.270 57 Q C -0.808 175.431 176.000 0.398 0.000 1.058 57 Q CA -0.539 55.452 55.803 0.315 0.000 0.802 57 Q CB 2.919 31.755 28.738 0.163 0.000 1.303 57 Q HN 0.029 nan 8.270 nan 0.000 0.444 58 N N 1.007 119.893 118.700 0.311 0.000 2.504 58 N HA 0.083 4.822 4.740 -0.001 0.000 0.268 58 N C -1.240 174.243 175.510 -0.046 0.000 1.184 58 N CA -0.218 52.889 53.050 0.095 0.000 0.875 58 N CB 1.667 40.122 38.487 -0.052 0.000 1.630 58 N HN 0.667 nan 8.380 nan 0.000 0.486 59 D N 1.549 121.866 120.400 -0.138 0.000 2.357 59 D HA 0.055 4.694 4.640 -0.001 0.000 0.284 59 D C -0.162 175.727 176.300 -0.686 0.000 1.184 59 D CA 0.686 54.521 54.000 -0.274 0.000 0.973 59 D CB -0.295 40.383 40.800 -0.204 0.000 0.945 59 D HN 0.383 nan 8.370 nan 0.000 0.279 60 N N -0.925 117.264 118.700 -0.852 0.000 2.735 60 N HA 0.275 5.015 4.740 -0.001 0.000 0.312 60 N C -1.228 173.658 175.510 -1.041 0.000 1.843 60 N CA -0.199 51.851 53.050 -1.666 0.000 0.945 60 N CB 1.032 38.778 38.487 -1.236 0.000 1.299 60 N HN 0.159 nan 8.380 nan 0.000 0.489 61 T N -0.315 113.880 114.554 -0.599 0.000 2.875 61 T HA 0.372 4.721 4.350 -0.001 0.000 0.284 61 T C 0.567 175.295 174.700 0.046 0.000 0.995 61 T CA -0.307 61.664 62.100 -0.214 0.000 1.060 61 T CB 1.329 70.097 68.868 -0.166 0.000 0.967 61 T HN 0.005 nan 8.240 nan 0.000 0.476 62 S N 2.076 117.873 115.700 0.162 0.000 2.580 62 S HA 0.486 4.956 4.470 -0.001 0.000 0.274 62 S C -0.137 174.484 174.600 0.035 0.000 1.329 62 S CA -0.650 57.667 58.200 0.196 0.000 1.036 62 S CB 0.184 63.443 63.200 0.098 0.000 0.919 62 S HN 0.395 nan 8.310 nan 0.000 0.515 63 L N 2.299 123.458 121.223 -0.108 0.000 2.333 63 L HA 0.628 4.967 4.340 -0.001 0.000 0.269 63 L C -0.195 176.494 176.870 -0.303 0.000 1.010 63 L CA -0.504 54.203 54.840 -0.223 0.000 0.818 63 L CB 1.745 43.675 42.059 -0.214 0.000 1.306 63 L HN 0.580 nan 8.230 nan 0.000 0.430 64 Q N 1.239 120.892 119.800 -0.245 0.000 2.284 64 Q HA 0.305 4.644 4.340 -0.001 0.000 0.269 64 Q C -2.167 173.808 176.000 -0.042 0.000 1.026 64 Q CA -0.603 55.156 55.803 -0.073 0.000 0.831 64 Q CB 1.787 30.616 28.738 0.151 0.000 1.322 64 Q HN 0.564 nan 8.270 nan 0.000 0.419 65 W N 2.322 123.687 121.300 0.109 0.000 2.438 65 W HA 0.572 5.231 4.660 -0.002 0.000 0.324 65 W C 0.124 176.736 176.519 0.155 0.000 1.119 65 W CA -0.210 57.212 57.345 0.129 0.000 1.221 65 W CB 2.001 31.555 29.460 0.157 0.000 1.253 65 W HN 0.721 nan 8.180 nan 0.000 0.555 66 S N 1.850 117.840 115.700 0.484 0.000 2.661 66 S HA 0.590 5.060 4.470 -0.001 0.000 0.285 66 S C -0.641 174.080 174.600 0.203 0.000 1.138 66 S CA -1.103 57.276 58.200 0.298 0.000 0.855 66 S CB 1.653 64.968 63.200 0.192 0.000 1.136 66 S HN 0.526 nan 8.310 nan 0.000 0.484 67 N N -0.406 118.298 118.700 0.007 0.000 2.604 67 N HA 0.577 5.316 4.740 -0.001 0.000 0.297 67 N C -2.536 172.722 175.510 -0.420 0.000 1.266 67 N CA -2.162 50.678 53.050 -0.350 0.000 0.961 67 N CB -0.802 37.558 38.487 -0.211 0.000 1.166 67 N HN 0.265 nan 8.380 nan 0.000 0.601 68 P HA 0.052 nan 4.420 nan 0.000 0.222 68 P C 0.540 177.741 177.300 -0.166 0.000 1.147 68 P CA 1.583 64.477 63.100 -0.342 0.000 0.790 68 P CB -0.060 31.438 31.700 -0.336 0.000 0.780 69 A N -0.977 121.762 122.820 -0.136 0.000 2.235 69 A HA -0.055 4.264 4.320 -0.001 0.000 0.208 69 A C 0.844 178.405 177.584 -0.038 0.000 1.172 69 A CA 0.601 52.598 52.037 -0.066 0.000 0.786 69 A CB -0.537 18.433 19.000 -0.049 0.000 0.804 69 A HN 0.023 nan 8.150 nan 0.000 0.479 70 Q N -1.660 118.116 119.800 -0.041 0.000 2.464 70 Q HA -0.180 4.160 4.340 -0.001 0.000 0.246 70 Q C -0.509 175.509 176.000 0.029 0.000 0.763 70 Q CA 1.135 56.941 55.803 0.004 0.000 1.233 70 Q CB -2.159 26.588 28.738 0.015 0.000 1.361 70 Q HN 0.909 nan 8.270 nan 0.000 0.699 71 Q N 0.444 120.254 119.800 0.018 0.000 2.288 71 Q HA 0.351 4.691 4.340 -0.001 0.000 0.254 71 Q C -0.037 176.009 176.000 0.077 0.000 0.932 71 Q CA 0.079 55.905 55.803 0.037 0.000 0.902 71 Q CB 0.849 29.598 28.738 0.018 0.000 1.203 71 Q HN -0.004 nan 8.270 nan 0.000 0.415 72 T N 3.296 117.906 114.554 0.094 0.000 2.888 72 T HA 0.098 4.447 4.350 -0.001 0.000 0.301 72 T C 1.054 175.826 174.700 0.121 0.000 1.001 72 T CA 0.088 62.276 62.100 0.146 0.000 1.147 72 T CB 0.374 69.333 68.868 0.151 0.000 0.931 72 T HN 0.456 nan 8.240 nan 0.000 0.541 73 L N 1.631 122.968 121.223 0.189 0.000 2.265 73 L HA 0.331 4.670 4.340 -0.001 0.000 0.195 73 L C -0.162 176.738 176.870 0.051 0.000 1.083 73 L CA 0.486 55.424 54.840 0.163 0.000 0.798 73 L CB 0.104 42.344 42.059 0.302 0.000 0.989 73 L HN 0.539 nan 8.230 nan 0.000 0.472 74 Y N -1.169 119.270 120.300 0.231 0.000 2.421 74 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 74 Y C -1.047 175.000 175.900 0.245 0.000 0.996 74 Y CA -0.848 57.381 58.100 0.215 0.000 1.046 74 Y CB 2.241 40.820 38.460 0.199 0.000 1.226 74 Y HN -0.147 nan 8.280 nan 0.000 0.445 75 F N 5.529 125.591 119.950 0.187 0.000 2.325 75 F HA 0.369 4.896 4.527 -0.000 0.000 0.369 75 F C 0.297 176.191 175.800 0.156 0.000 1.095 75 F CA -0.460 57.636 58.000 0.160 0.000 1.082 75 F CB -0.035 39.009 39.000 0.074 0.000 1.289 75 F HN 0.718 nan 8.300 nan 0.000 0.462 76 D N 2.131 122.445 120.400 -0.142 0.000 3.574 76 D HA -0.347 4.293 4.640 -0.001 0.000 0.153 76 D C 0.992 177.371 176.300 0.132 0.000 0.965 76 D CA 1.937 55.915 54.000 -0.037 0.000 1.047 76 D CB -0.410 40.351 40.800 -0.065 0.000 0.492 76 D HN 0.705 nan 8.370 nan 0.000 0.492 77 D N 0.875 121.332 120.400 0.095 0.000 2.363 77 D HA -0.079 4.560 4.640 -0.001 0.000 0.226 77 D C 0.129 176.605 176.300 0.294 0.000 1.020 77 D CA 0.625 54.718 54.000 0.155 0.000 0.892 77 D CB -0.017 40.803 40.800 0.034 0.000 0.900 77 D HN 0.122 nan 8.370 nan 0.000 0.531 78 K N 1.648 122.214 120.400 0.276 0.000 2.248 78 K HA 0.186 4.506 4.320 -0.001 0.000 0.281 78 K C 0.215 176.786 176.600 -0.050 0.000 1.054 78 K CA -0.505 55.871 56.287 0.148 0.000 0.903 78 K CB 2.192 34.781 32.500 0.148 0.000 1.077 78 K HN 0.087 nan 8.250 nan 0.000 0.474 79 K N 1.568 121.819 120.400 -0.248 0.000 2.295 79 K HA 0.218 4.537 4.320 -0.001 0.000 0.270 79 K C 0.117 176.492 176.600 -0.375 0.000 1.011 79 K CA 0.047 55.883 56.287 -0.752 0.000 0.953 79 K CB 0.873 33.090 32.500 -0.472 0.000 0.956 79 K HN 0.647 nan 8.250 nan 0.000 0.477 80 A N 4.254 126.852 122.820 -0.371 0.000 2.113 80 A HA 0.185 4.505 4.320 -0.001 0.000 0.211 80 A C -0.377 177.139 177.584 -0.112 0.000 2.359 80 A CA -0.352 51.590 52.037 -0.158 0.000 1.274 80 A CB -0.561 18.399 19.000 -0.067 0.000 1.160 80 A HN 0.615 nan 8.150 nan 0.000 0.585 81 L N 1.906 123.087 121.223 -0.071 0.000 2.578 81 L HA 0.063 4.402 4.340 -0.001 0.000 0.279 81 L C 0.151 176.994 176.870 -0.045 0.000 1.227 81 L CA 0.516 55.336 54.840 -0.034 0.000 0.900 81 L CB 0.055 42.115 42.059 0.002 0.000 1.144 81 L HN 0.308 nan 8.230 nan 0.000 0.496 82 R N 3.799 124.282 120.500 -0.029 0.000 3.171 82 R HA 0.185 4.525 4.340 -0.001 0.000 0.241 82 R C -0.828 175.469 176.300 -0.004 0.000 1.421 82 R CA -0.304 55.783 56.100 -0.022 0.000 1.444 82 R CB -0.350 29.938 30.300 -0.021 0.000 1.247 82 R HN 0.543 nan 8.270 nan 0.000 0.636 83 D N 1.678 122.082 120.400 0.007 0.000 2.425 83 D HA 0.050 4.689 4.640 -0.001 0.000 0.240 83 D C 0.518 176.832 176.300 0.023 0.000 1.080 83 D CA -0.532 53.478 54.000 0.016 0.000 0.836 83 D CB 1.034 41.850 40.800 0.025 0.000 1.125 83 D HN 0.257 nan 8.370 nan 0.000 0.525 84 N N 3.271 121.981 118.700 0.018 0.000 2.461 84 N HA -0.051 4.688 4.740 -0.001 0.000 0.188 84 N C 1.153 176.677 175.510 0.023 0.000 1.134 84 N CA 0.248 53.312 53.050 0.022 0.000 0.878 84 N CB -0.133 38.363 38.487 0.014 0.000 0.972 84 N HN 0.310 nan 8.380 nan 0.000 0.456 85 R N 0.072 120.583 120.500 0.018 0.000 2.148 85 R HA 0.130 4.469 4.340 -0.001 0.000 0.227 85 R C 0.120 176.427 176.300 0.012 0.000 1.103 85 R CA 0.558 56.664 56.100 0.009 0.000 0.983 85 R CB -0.222 30.079 30.300 0.003 0.000 0.874 85 R HN 0.312 nan 8.270 nan 0.000 0.451 86 I N 1.483 122.079 120.570 0.043 0.000 2.352 86 I HA 0.096 4.265 4.170 -0.001 0.000 0.290 86 I C 0.050 176.243 176.117 0.126 0.000 1.036 86 I CA 0.090 61.434 61.300 0.074 0.000 1.336 86 I CB 1.138 39.216 38.000 0.130 0.000 1.407 86 I HN 0.023 nan 8.210 nan 0.000 0.497 87 E N 4.199 124.422 120.200 0.039 0.000 2.378 87 E HA 0.498 4.847 4.350 -0.001 0.000 0.265 87 E C -1.396 175.074 176.600 -0.217 0.000 0.932 87 E CA -1.111 55.296 56.400 0.012 0.000 0.795 87 E CB 2.621 32.311 29.700 -0.017 0.000 1.296 87 E HN 0.296 nan 8.360 nan 0.000 0.438 88 L N 2.330 123.392 121.223 -0.268 0.000 2.281 88 L HA 0.190 4.529 4.340 -0.001 0.000 0.285 88 L C -0.041 176.696 176.870 -0.222 0.000 1.074 88 L CA 0.353 54.927 54.840 -0.444 0.000 0.817 88 L CB 1.135 42.988 42.059 -0.344 0.000 1.168 88 L HN 0.540 nan 8.230 nan 0.000 0.434 89 V N 4.415 124.202 119.914 -0.212 0.000 2.403 89 V HA 0.303 4.422 4.120 -0.001 0.000 0.239 89 V C 0.956 176.988 176.094 -0.102 0.000 1.041 89 V CA 0.455 62.679 62.300 -0.127 0.000 1.051 89 V CB -0.324 31.432 31.823 -0.111 0.000 0.704 89 V HN 0.768 nan 8.190 nan 0.000 0.472 90 R N -0.348 120.090 120.500 -0.104 0.000 2.566 90 R HA 0.652 4.992 4.340 -0.001 0.000 0.271 90 R C -1.873 174.380 176.300 -0.078 0.000 1.071 90 R CA -0.007 56.047 56.100 -0.076 0.000 0.915 90 R CB 2.158 32.432 30.300 -0.043 0.000 1.228 90 R HN 0.346 nan 8.270 nan 0.000 0.449 91 A N 1.992 124.756 122.820 -0.095 0.000 2.359 91 A HA 0.681 5.001 4.320 -0.001 0.000 0.303 91 A C -0.939 176.533 177.584 -0.188 0.000 1.066 91 A CA -0.362 51.600 52.037 -0.125 0.000 0.730 91 A CB 1.520 20.448 19.000 -0.120 0.000 1.211 91 A HN 0.831 nan 8.150 nan 0.000 0.439 92 S N 0.532 116.094 115.700 -0.230 0.000 2.672 92 S HA 0.520 4.989 4.470 -0.001 0.000 0.271 92 S C -0.218 174.166 174.600 -0.360 0.000 1.171 92 S CA -0.618 57.388 58.200 -0.323 0.000 0.817 92 S CB 0.098 63.234 63.200 -0.106 0.000 1.150 92 S HN 0.744 nan 8.310 nan 0.000 0.478 93 W N 0.128 121.345 121.300 -0.138 0.000 2.721 93 W HA 0.162 4.821 4.660 -0.002 0.000 0.245 93 W C 1.599 177.884 176.519 -0.390 0.000 1.276 93 W CA 0.574 57.746 57.345 -0.288 0.000 1.342 93 W CB -0.247 28.990 29.460 -0.372 0.000 1.135 93 W HN 0.793 nan 8.180 nan 0.000 0.654 94 H N -1.742 117.407 119.070 0.130 0.000 2.740 94 H HA 0.190 4.745 4.556 -0.001 0.000 0.265 94 H C 0.080 175.428 175.328 0.032 0.000 0.978 94 H CA 0.243 56.342 56.048 0.086 0.000 1.198 94 H CB 0.783 30.596 29.762 0.085 0.000 1.467 94 H HN -0.010 nan 8.280 nan 0.000 0.511 95 E N 0.970 121.220 120.200 0.084 0.000 2.321 95 E HA 0.284 4.634 4.350 -0.001 0.000 0.281 95 E C -1.973 174.629 176.600 0.003 0.000 0.910 95 E CA -0.895 55.533 56.400 0.046 0.000 0.770 95 E CB 1.735 31.471 29.700 0.060 0.000 1.225 95 E HN -0.020 nan 8.360 nan 0.000 0.417 96 L N 3.219 124.454 121.223 0.019 0.000 2.316 96 L HA 0.546 4.886 4.340 -0.001 0.000 0.280 96 L C -1.403 175.637 176.870 0.285 0.000 1.006 96 L CA -0.148 54.740 54.840 0.080 0.000 0.836 96 L CB 1.642 43.713 42.059 0.020 0.000 1.221 96 L HN 0.468 nan 8.230 nan 0.000 0.418 97 S N 5.824 121.611 115.700 0.145 0.000 2.502 97 S HA 0.792 5.261 4.470 -0.001 0.000 0.304 97 S C -0.612 173.921 174.600 -0.111 0.000 1.097 97 S CA -0.550 57.702 58.200 0.086 0.000 1.045 97 S CB 1.356 64.567 63.200 0.019 0.000 1.019 97 S HN 0.572 nan 8.310 nan 0.000 0.481 98 I N 0.135 120.554 120.570 -0.253 0.000 2.828 98 I HA 0.823 4.993 4.170 -0.001 0.000 0.302 98 I C -0.482 175.446 176.117 -0.315 0.000 1.101 98 I CA -0.887 60.198 61.300 -0.358 0.000 1.031 98 I CB 2.405 40.144 38.000 -0.436 0.000 1.231 98 I HN 0.567 nan 8.210 nan 0.000 0.427 99 S N 3.437 118.994 115.700 -0.237 0.000 2.472 99 S HA 0.728 5.197 4.470 -0.001 0.000 0.303 99 S C -0.559 173.947 174.600 -0.156 0.000 1.099 99 S CA -0.668 57.420 58.200 -0.186 0.000 1.077 99 S CB 1.720 64.842 63.200 -0.129 0.000 1.031 99 S HN 0.535 nan 8.310 nan 0.000 0.487 100 V N 3.470 123.282 119.914 -0.169 0.000 2.294 100 V HA 0.439 4.558 4.120 -0.001 0.000 0.272 100 V C 0.575 176.614 176.094 -0.091 0.000 1.027 100 V CA -0.658 61.567 62.300 -0.124 0.000 0.823 100 V CB 0.282 32.006 31.823 -0.165 0.000 1.030 100 V HN 1.054 nan 8.190 nan 0.000 0.457 101 S N 2.761 118.426 115.700 -0.059 0.000 2.617 101 S HA 0.355 4.824 4.470 -0.001 0.000 0.269 101 S C 0.417 174.995 174.600 -0.035 0.000 1.292 101 S CA -0.202 57.971 58.200 -0.046 0.000 1.010 101 S CB 0.962 64.142 63.200 -0.033 0.000 0.944 101 S HN 0.945 nan 8.310 nan 0.000 0.536 102 D N -0.270 120.111 120.400 -0.031 0.000 2.775 102 D HA -0.163 4.476 4.640 -0.001 0.000 0.235 102 D C 0.040 176.327 176.300 -0.021 0.000 1.120 102 D CA 0.758 54.745 54.000 -0.022 0.000 0.708 102 D CB -1.350 39.440 40.800 -0.015 0.000 1.084 102 D HN 0.864 nan 8.370 nan 0.000 0.434 103 V N -0.859 119.038 119.914 -0.029 0.000 2.924 103 V HA 0.684 4.804 4.120 -0.001 0.000 0.305 103 V C 0.611 176.697 176.094 -0.013 0.000 1.073 103 V CA 0.543 62.827 62.300 -0.026 0.000 1.098 103 V CB 1.769 33.565 31.823 -0.044 0.000 1.000 103 V HN 0.406 nan 8.190 nan 0.000 0.484 104 S N 3.785 119.482 115.700 -0.005 0.000 2.715 104 S HA 0.550 5.019 4.470 -0.001 0.000 0.307 104 S C 0.683 175.286 174.600 0.005 0.000 1.119 104 S CA -0.833 57.368 58.200 0.001 0.000 0.937 104 S CB 1.593 64.795 63.200 0.003 0.000 1.150 104 S HN 0.780 nan 8.310 nan 0.000 0.521 105 L N 1.552 122.781 121.223 0.009 0.000 2.191 105 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 105 L C 2.659 179.539 176.870 0.015 0.000 1.103 105 L CA 1.598 56.447 54.840 0.014 0.000 0.769 105 L CB -0.877 41.192 42.059 0.016 0.000 0.908 105 L HN 0.939 nan 8.230 nan 0.000 0.438 106 S N -2.132 113.576 115.700 0.012 0.000 2.607 106 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 106 S C 1.176 175.784 174.600 0.014 0.000 0.969 106 S CA 0.424 58.630 58.200 0.010 0.000 0.927 106 S CB -0.214 62.990 63.200 0.007 0.000 0.772 106 S HN 0.375 nan 8.310 nan 0.000 0.533 107 D N 1.496 121.913 120.400 0.028 0.000 2.349 107 D HA 0.077 4.716 4.640 -0.001 0.000 0.215 107 D C 0.550 176.906 176.300 0.094 0.000 1.016 107 D CA 0.230 54.274 54.000 0.074 0.000 0.870 107 D CB -0.028 40.809 40.800 0.062 0.000 0.917 107 D HN 0.701 nan 8.370 nan 0.000 0.524 108 E N 0.400 120.611 120.200 0.018 0.000 2.384 108 E HA 0.330 4.679 4.350 -0.001 0.000 0.266 108 E C 0.463 176.969 176.600 -0.157 0.000 1.012 108 E CA 0.042 56.414 56.400 -0.048 0.000 0.901 108 E CB 0.477 30.172 29.700 -0.009 0.000 0.967 108 E HN 0.154 nan 8.360 nan 0.000 0.435 109 G N 2.846 111.380 108.800 -0.442 0.000 2.320 109 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.274 109 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.274 109 G C -1.292 173.309 174.900 -0.499 0.000 1.324 109 G CA -0.806 43.897 45.100 -0.662 0.000 0.957 109 G HN 0.569 nan 8.290 nan 0.000 0.481 110 Q N 0.036 119.693 119.800 -0.237 0.000 2.323 110 Q HA 0.587 4.926 4.340 -0.001 0.000 0.257 110 Q C -1.147 174.813 176.000 -0.066 0.000 1.022 110 Q CA -0.022 55.780 55.803 -0.001 0.000 0.919 110 Q CB 0.161 28.948 28.738 0.081 0.000 1.220 110 Q HN 0.409 nan 8.270 nan 0.000 0.427 111 Y N 1.184 121.520 120.300 0.059 0.000 2.334 111 Y HA 0.402 4.952 4.550 0.000 0.000 0.328 111 Y C 0.534 176.623 175.900 0.316 0.000 1.130 111 Y CA -0.653 57.552 58.100 0.174 0.000 1.163 111 Y CB 1.860 40.382 38.460 0.103 0.000 1.207 111 Y HN 0.466 nan 8.280 nan 0.000 0.471 112 T N 1.821 116.615 114.554 0.401 0.000 2.807 112 T HA 0.395 4.744 4.350 -0.001 0.000 0.279 112 T C -0.905 173.830 174.700 0.059 0.000 0.993 112 T CA -0.667 61.566 62.100 0.221 0.000 0.970 112 T CB 0.578 69.495 68.868 0.082 0.000 0.950 112 T HN 0.826 nan 8.240 nan 0.000 0.441 113 c N 4.432 122.821 118.600 -0.353 0.000 2.347 113 c HA 0.767 5.336 4.570 -0.001 0.000 0.353 113 c C 0.334 174.151 174.090 -0.455 0.000 1.273 113 c CA -0.186 55.685 56.329 -0.763 0.000 1.861 113 c CB -0.497 41.304 42.510 -1.182 0.000 2.420 113 c HN 0.981 nan 8.230 nan 0.000 0.542 114 S N 4.601 120.028 115.700 -0.455 0.000 2.472 114 S HA 0.678 5.148 4.470 -0.001 0.000 0.303 114 S C -0.898 173.294 174.600 -0.680 0.000 1.099 114 S CA -0.449 57.414 58.200 -0.562 0.000 1.077 114 S CB 1.491 64.295 63.200 -0.660 0.000 1.031 114 S HN 0.740 nan 8.310 nan 0.000 0.487 115 L N 3.511 124.336 121.223 -0.664 0.000 2.319 115 L HA 0.562 4.902 4.340 -0.001 0.000 0.281 115 L C -1.241 175.276 176.870 -0.588 0.000 1.005 115 L CA -0.363 54.141 54.840 -0.560 0.000 0.828 115 L CB 0.234 41.992 42.059 -0.503 0.000 1.227 115 L HN 0.634 nan 8.230 nan 0.000 0.415 116 F N 3.847 123.708 119.950 -0.148 0.000 2.666 116 F HA 0.193 4.719 4.527 -0.001 0.000 0.362 116 F C 1.241 176.995 175.800 -0.077 0.000 1.190 116 F CA -0.304 57.651 58.000 -0.075 0.000 1.328 116 F CB -0.520 38.472 39.000 -0.013 0.000 1.682 116 F HN 0.552 nan 8.300 nan 0.000 0.623 117 T N -1.638 112.887 114.554 -0.048 0.000 2.726 117 T HA 0.218 4.568 4.350 -0.001 0.000 0.294 117 T C 0.099 174.831 174.700 0.053 0.000 1.013 117 T CA -0.849 61.249 62.100 -0.004 0.000 0.996 117 T CB 1.335 70.199 68.868 -0.006 0.000 1.016 117 T HN 0.376 nan 8.240 nan 0.000 0.529 118 M N 2.605 122.242 119.600 0.061 0.000 2.036 118 M HA 0.342 4.821 4.480 -0.001 0.000 0.337 118 M C -2.327 174.004 176.300 0.053 0.000 1.012 118 M CA -1.918 53.419 55.300 0.061 0.000 0.962 118 M CB 0.859 33.490 32.600 0.052 0.000 1.423 118 M HN 0.608 nan 8.290 nan 0.000 0.405 119 P HA 0.195 nan 4.420 nan 0.000 0.276 119 P C -0.628 176.687 177.300 0.025 0.000 1.252 119 P CA -0.545 62.581 63.100 0.044 0.000 0.802 119 P CB 0.969 32.689 31.700 0.034 0.000 1.035 120 V N 0.963 120.887 119.914 0.015 0.000 2.872 120 V HA 0.035 4.154 4.120 -0.001 0.000 0.307 120 V C 0.242 176.274 176.094 -0.102 0.000 1.072 120 V CA 0.402 62.656 62.300 -0.078 0.000 1.148 120 V CB -0.175 31.599 31.823 -0.082 0.000 0.954 120 V HN 0.545 nan 8.190 nan 0.000 0.490 121 K N 3.782 124.075 120.400 -0.179 0.000 2.318 121 K HA 0.701 5.021 4.320 -0.001 0.000 0.249 121 K C -0.743 175.735 176.600 -0.204 0.000 0.942 121 K CA -0.556 55.651 56.287 -0.134 0.000 0.808 121 K CB 2.199 34.654 32.500 -0.075 0.000 1.189 121 K HN 0.825 nan 8.250 nan 0.000 0.428 122 T N -2.341 112.130 114.554 -0.138 0.000 2.906 122 T HA 0.562 4.912 4.350 -0.001 0.000 0.295 122 T C -0.825 173.815 174.700 -0.099 0.000 1.061 122 T CA -0.881 61.130 62.100 -0.149 0.000 1.000 122 T CB 1.782 70.586 68.868 -0.106 0.000 1.103 122 T HN 0.345 nan 8.240 nan 0.000 0.486 123 S N 1.059 116.691 115.700 -0.113 0.000 2.571 123 S HA 0.532 5.001 4.470 -0.001 0.000 0.284 123 S C -1.208 173.385 174.600 -0.010 0.000 1.128 123 S CA -0.937 57.233 58.200 -0.052 0.000 0.970 123 S CB 0.670 63.830 63.200 -0.066 0.000 1.039 123 S HN 0.720 nan 8.310 nan 0.000 0.485 124 K N 2.587 123.026 120.400 0.064 0.000 2.156 124 K HA 0.705 5.024 4.320 -0.001 0.000 0.271 124 K C -0.415 176.311 176.600 0.211 0.000 0.995 124 K CA -0.666 55.711 56.287 0.149 0.000 0.890 124 K CB 1.553 34.138 32.500 0.142 0.000 1.073 124 K HN 0.564 nan 8.250 nan 0.000 0.454 125 A N 2.961 125.971 122.820 0.318 0.000 2.318 125 A HA 0.400 4.720 4.320 -0.001 0.000 0.324 125 A C -1.480 176.286 177.584 0.304 0.000 1.170 125 A CA -0.744 51.469 52.037 0.294 0.000 0.810 125 A CB 0.569 19.758 19.000 0.314 0.000 1.198 125 A HN 0.738 nan 8.150 nan 0.000 0.484 126 Y N 2.312 122.699 120.300 0.146 0.000 2.320 126 Y HA 0.526 5.075 4.550 -0.001 0.000 0.334 126 Y C -0.497 175.463 175.900 0.100 0.000 1.055 126 Y CA -0.594 57.591 58.100 0.141 0.000 1.143 126 Y CB 1.248 39.765 38.460 0.095 0.000 1.193 126 Y HN 0.633 nan 8.280 nan 0.000 0.477 127 L N 7.106 128.219 121.223 -0.183 0.000 2.265 127 L HA 0.381 4.721 4.340 -0.001 0.000 0.289 127 L C -0.241 176.602 176.870 -0.046 0.000 1.033 127 L CA -0.082 54.696 54.840 -0.103 0.000 0.814 127 L CB 1.089 43.022 42.059 -0.211 0.000 1.203 127 L HN 0.721 nan 8.230 nan 0.000 0.423 128 T N 4.205 118.836 114.554 0.128 0.000 2.795 128 T HA 0.636 4.986 4.350 -0.001 0.000 0.282 128 T C -0.679 174.060 174.700 0.064 0.000 0.980 128 T CA -0.530 61.671 62.100 0.170 0.000 1.012 128 T CB 0.900 69.916 68.868 0.246 0.000 0.936 128 T HN 0.341 nan 8.240 nan 0.000 0.457 129 V N 6.729 126.676 119.914 0.054 0.000 2.378 129 V HA 0.444 4.563 4.120 -0.001 0.000 0.288 129 V C -0.321 175.793 176.094 0.033 0.000 1.016 129 V CA -0.989 61.325 62.300 0.024 0.000 0.840 129 V CB 1.117 32.946 31.823 0.011 0.000 0.994 129 V HN 0.772 nan 8.190 nan 0.000 0.431 130 L N 3.886 125.123 121.223 0.023 0.000 2.322 130 L HA 0.783 5.122 4.340 -0.001 0.000 0.279 130 L C 0.764 177.641 176.870 0.013 0.000 1.036 130 L CA -0.101 54.752 54.840 0.021 0.000 0.807 130 L CB 0.869 42.940 42.059 0.019 0.000 1.226 130 L HN 0.645 nan 8.230 nan 0.000 0.433 131 G N 0.000 108.808 108.800 0.013 0.000 5.446 131 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 131 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 131 G CA 0.000 45.105 45.100 0.009 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925