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 2x4i_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKVYLANAFS INMLTKFPTK VVIDKIDRLE FcENIDNEDI INSIGHDSTI DATA SEQUENCE QLINSLcGTT FQKNRVEIKL EKEDKLYVVQ ISXXXXXXXI LTLEEILKLY DATA SEQUENCE ESGKVQFFEI IV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.005 0.000 1.280 2 N CA 0.000 53.057 53.050 0.012 0.000 0.885 2 N CB 0.000 38.493 38.487 0.009 0.000 1.341 3 K N 0.836 121.234 120.400 -0.004 0.000 2.123 3 K HA 0.745 5.067 4.320 0.003 0.000 0.248 3 K C -0.710 175.821 176.600 -0.116 0.000 0.969 3 K CA -1.004 55.218 56.287 -0.107 0.000 0.882 3 K CB 2.370 34.772 32.500 -0.165 0.000 1.080 3 K HN 0.015 nan 8.250 nan 0.000 0.441 4 V N 2.467 122.238 119.914 -0.238 0.000 2.531 4 V HA 0.332 4.454 4.120 0.003 0.000 0.301 4 V C -1.306 174.637 176.094 -0.250 0.000 1.034 4 V CA -0.901 61.340 62.300 -0.097 0.000 0.865 4 V CB 0.786 32.632 31.823 0.038 0.000 0.995 4 V HN 0.605 nan 8.190 nan 0.000 0.424 5 Y N 4.037 124.397 120.300 0.100 0.000 2.528 5 Y HA 0.770 5.321 4.550 0.002 0.000 0.335 5 Y C -0.252 175.719 175.900 0.119 0.000 1.093 5 Y CA -1.016 57.136 58.100 0.087 0.000 1.134 5 Y CB 1.945 40.447 38.460 0.072 0.000 1.253 5 Y HN 0.511 nan 8.280 nan 0.000 0.478 6 L N 2.128 123.484 121.223 0.222 0.000 2.349 6 L HA 0.914 5.256 4.340 0.003 0.000 0.278 6 L C -0.918 176.037 176.870 0.142 0.000 0.996 6 L CA -0.405 54.523 54.840 0.148 0.000 0.825 6 L CB 0.893 42.896 42.059 -0.092 0.000 1.243 6 L HN 0.727 nan 8.230 nan 0.000 0.412 7 A N 3.401 126.331 122.820 0.183 0.000 2.564 7 A HA 0.652 4.973 4.320 0.003 0.000 0.288 7 A C -0.446 177.233 177.584 0.159 0.000 1.164 7 A CA -0.229 51.896 52.037 0.146 0.000 0.712 7 A CB 1.289 20.369 19.000 0.134 0.000 1.303 7 A HN 0.774 nan 8.150 nan 0.000 0.418 8 N N -0.473 118.300 118.700 0.121 0.000 2.251 8 N HA 0.532 5.274 4.740 0.003 0.000 0.217 8 N C -0.342 175.219 175.510 0.085 0.000 1.124 8 N CA 0.527 53.639 53.050 0.104 0.000 0.843 8 N CB 0.898 39.426 38.487 0.067 0.000 1.024 8 N HN 1.265 nan 8.380 nan 0.000 0.501 9 A N -0.622 122.259 122.820 0.102 0.000 2.590 9 A HA 0.535 4.857 4.320 0.003 0.000 0.294 9 A C -2.204 175.465 177.584 0.142 0.000 1.046 9 A CA -0.943 51.146 52.037 0.087 0.000 0.684 9 A CB 0.440 19.462 19.000 0.035 0.000 1.279 9 A HN 0.166 nan 8.150 nan 0.000 0.415 10 F N 1.517 121.446 119.950 -0.034 0.000 2.443 10 F HA 0.797 5.326 4.527 0.003 0.000 0.335 10 F C 0.183 175.960 175.800 -0.038 0.000 1.104 10 F CA -0.252 57.723 58.000 -0.041 0.000 1.013 10 F CB 1.908 40.872 39.000 -0.060 0.000 1.136 10 F HN 0.688 nan 8.300 nan 0.000 0.470 11 S N 5.784 121.007 115.700 -0.794 0.000 2.541 11 S HA 0.467 4.939 4.470 0.003 0.000 0.280 11 S C 1.038 175.157 174.600 -0.802 0.000 1.112 11 S CA -0.773 57.048 58.200 -0.631 0.000 0.925 11 S CB 1.017 64.042 63.200 -0.291 0.000 1.067 11 S HN 0.731 nan 8.310 nan 0.000 0.479 12 I N 3.191 123.463 120.570 -0.496 0.000 2.248 12 I HA -0.220 3.951 4.170 0.003 0.000 0.248 12 I C 1.767 177.826 176.117 -0.097 0.000 1.107 12 I CA 0.974 62.136 61.300 -0.231 0.000 1.373 12 I CB -0.277 37.668 38.000 -0.091 0.000 1.055 12 I HN 0.623 nan 8.210 nan 0.000 0.418 13 N N 0.613 119.237 118.700 -0.126 0.000 2.443 13 N HA -0.136 4.606 4.740 0.003 0.000 0.184 13 N C 1.713 177.177 175.510 -0.076 0.000 1.037 13 N CA 1.173 54.185 53.050 -0.063 0.000 0.896 13 N CB -0.200 38.242 38.487 -0.075 0.000 0.959 13 N HN 0.454 nan 8.380 nan 0.000 0.442 14 M N -0.019 119.485 119.600 -0.159 0.000 2.394 14 M HA 0.011 4.492 4.480 0.003 0.000 0.264 14 M C 0.330 176.566 176.300 -0.106 0.000 1.073 14 M CA 0.574 55.783 55.300 -0.152 0.000 1.111 14 M CB 0.047 32.529 32.600 -0.196 0.000 1.401 14 M HN -0.043 nan 8.290 nan 0.000 0.448 15 L N 0.199 121.378 121.223 -0.074 0.000 2.395 15 L HA 0.149 4.491 4.340 0.003 0.000 0.269 15 L C 1.476 178.237 176.870 -0.181 0.000 1.133 15 L CA -0.273 54.475 54.840 -0.153 0.000 0.812 15 L CB 0.954 42.882 42.059 -0.219 0.000 1.125 15 L HN 0.240 nan 8.230 nan 0.000 0.452 16 T N -2.333 112.044 114.554 -0.295 0.000 2.964 16 T HA 0.218 4.570 4.350 0.003 0.000 0.249 16 T C 0.608 175.156 174.700 -0.254 0.000 1.000 16 T CA -0.151 61.844 62.100 -0.176 0.000 0.992 16 T CB 0.427 69.236 68.868 -0.098 0.000 1.087 16 T HN 0.367 nan 8.240 nan 0.000 0.489 17 K N 0.532 120.641 120.400 -0.484 0.000 2.318 17 K HA 0.677 4.999 4.320 0.003 0.000 0.249 17 K C -1.836 174.318 176.600 -0.744 0.000 0.942 17 K CA -0.712 55.348 56.287 -0.378 0.000 0.808 17 K CB 2.167 34.556 32.500 -0.186 0.000 1.189 17 K HN 0.175 nan 8.250 nan 0.000 0.428 18 F N 1.445 121.399 119.950 0.006 0.000 2.591 18 F HA 0.317 4.846 4.527 0.003 0.000 0.309 18 F C -1.761 174.043 175.800 0.007 0.000 1.098 18 F CA -1.740 56.264 58.000 0.007 0.000 0.937 18 F CB 1.206 40.207 39.000 0.002 0.000 1.250 18 F HN 0.361 nan 8.300 nan 0.000 0.447 19 P HA 0.364 nan 4.420 nan 0.000 0.286 19 P C -0.781 176.565 177.300 0.077 0.000 1.269 19 P CA -0.277 62.936 63.100 0.188 0.000 0.787 19 P CB 1.294 33.066 31.700 0.120 0.000 0.920 20 T N 2.511 117.100 114.554 0.058 0.000 2.934 20 T HA 0.309 4.661 4.350 0.003 0.000 0.283 20 T C 0.047 174.767 174.700 0.034 0.000 1.005 20 T CA -0.677 61.413 62.100 -0.016 0.000 1.041 20 T CB 1.137 69.940 68.868 -0.108 0.000 1.042 20 T HN 0.258 nan 8.240 nan 0.000 0.505 21 K N 2.009 122.415 120.400 0.011 0.000 2.185 21 K HA 0.614 4.936 4.320 0.003 0.000 0.269 21 K C -1.086 175.512 176.600 -0.003 0.000 0.987 21 K CA -0.554 55.740 56.287 0.011 0.000 0.865 21 K CB 1.926 34.427 32.500 0.001 0.000 1.090 21 K HN 0.294 nan 8.250 nan 0.000 0.450 22 V N 2.740 122.647 119.914 -0.013 0.000 2.588 22 V HA 0.315 4.436 4.120 0.003 0.000 0.304 22 V C -0.212 175.827 176.094 -0.091 0.000 1.042 22 V CA -1.093 61.163 62.300 -0.075 0.000 0.877 22 V CB 1.953 33.701 31.823 -0.125 0.000 0.996 22 V HN 0.400 nan 8.190 nan 0.000 0.425 23 V N 5.986 125.840 119.914 -0.100 0.000 2.394 23 V HA 0.524 4.645 4.120 0.003 0.000 0.282 23 V C -0.175 175.853 176.094 -0.111 0.000 1.031 23 V CA -0.324 61.928 62.300 -0.079 0.000 0.881 23 V CB 1.565 33.360 31.823 -0.048 0.000 0.982 23 V HN 0.689 nan 8.190 nan 0.000 0.451 24 I N 3.944 124.462 120.570 -0.086 0.000 2.410 24 I HA 0.470 4.642 4.170 0.003 0.000 0.286 24 I C -0.998 175.143 176.117 0.040 0.000 1.009 24 I CA -0.321 60.937 61.300 -0.070 0.000 1.111 24 I CB 1.906 39.826 38.000 -0.134 0.000 1.262 24 I HN 0.549 nan 8.210 nan 0.000 0.443 25 D N 5.796 126.254 120.400 0.097 0.000 2.498 25 D HA 0.251 4.892 4.640 0.003 0.000 0.247 25 D C -0.648 175.786 176.300 0.223 0.000 1.070 25 D CA -0.598 53.483 54.000 0.136 0.000 0.842 25 D CB 1.959 42.809 40.800 0.084 0.000 1.361 25 D HN 0.318 nan 8.370 nan 0.000 0.484 26 K N 3.818 124.321 120.400 0.171 0.000 2.297 26 K HA 0.415 4.736 4.320 0.003 0.000 0.286 26 K C -0.188 176.390 176.600 -0.037 0.000 1.053 26 K CA -0.497 55.739 56.287 -0.084 0.000 0.940 26 K CB 0.393 32.821 32.500 -0.119 0.000 1.019 26 K HN 0.561 nan 8.250 nan 0.000 0.475 27 I N 0.407 120.959 120.570 -0.029 0.000 2.797 27 I HA 0.463 4.634 4.170 0.003 0.000 0.307 27 I C -0.399 175.817 176.117 0.166 0.000 1.033 27 I CA -1.195 60.167 61.300 0.104 0.000 1.071 27 I CB 1.738 39.859 38.000 0.202 0.000 1.255 27 I HN 0.576 nan 8.210 nan 0.000 0.445 28 D N 2.786 123.293 120.400 0.178 0.000 2.451 28 D HA 0.208 4.849 4.640 0.003 0.000 0.259 28 D C 0.989 177.394 176.300 0.174 0.000 1.201 28 D CA -0.672 53.481 54.000 0.254 0.000 1.028 28 D CB 0.653 41.569 40.800 0.193 0.000 1.095 28 D HN 0.743 nan 8.370 nan 0.000 0.539 29 R N -0.319 120.199 120.500 0.031 0.000 2.193 29 R HA 0.035 4.377 4.340 0.003 0.000 0.213 29 R C 2.136 178.364 176.300 -0.119 0.000 1.055 29 R CA 0.327 56.315 56.100 -0.186 0.000 0.995 29 R CB -0.760 29.275 30.300 -0.441 0.000 0.893 29 R HN 0.490 nan 8.270 nan 0.000 0.459 30 L N 1.503 122.692 121.223 -0.057 0.000 1.989 30 L HA -0.204 4.138 4.340 0.003 0.000 0.211 30 L C 2.596 179.435 176.870 -0.052 0.000 1.071 30 L CA 2.175 56.987 54.840 -0.048 0.000 0.749 30 L CB -0.244 41.804 42.059 -0.017 0.000 0.890 30 L HN 0.254 nan 8.230 nan 0.000 0.431 31 E N -0.637 119.559 120.200 -0.008 0.000 2.077 31 E HA -0.293 4.059 4.350 0.003 0.000 0.193 31 E C 1.934 178.497 176.600 -0.063 0.000 0.989 31 E CA 1.670 58.068 56.400 -0.004 0.000 0.800 31 E CB -0.423 29.320 29.700 0.072 0.000 0.746 31 E HN 0.504 nan 8.360 nan 0.000 0.452 32 F N 0.391 120.210 119.950 -0.218 0.000 2.075 32 F HA -0.236 4.293 4.527 0.002 0.000 0.297 32 F C 2.162 177.730 175.800 -0.386 0.000 1.113 32 F CA 1.709 59.492 58.000 -0.360 0.000 1.218 32 F CB -0.749 37.854 39.000 -0.661 0.000 0.984 32 F HN 0.163 nan 8.300 nan 0.000 0.472 33 c N 0.391 118.796 118.600 -0.325 0.000 2.429 33 c HA -0.157 4.415 4.570 0.003 0.000 0.277 33 c C 2.715 176.612 174.090 -0.321 0.000 1.262 33 c CA 1.298 57.423 56.329 -0.339 0.000 1.733 33 c CB -1.218 41.192 42.510 -0.167 0.000 2.010 33 c HN 0.556 nan 8.230 nan 0.000 0.483 34 E N 0.742 120.789 120.200 -0.254 0.000 2.077 34 E HA -0.185 4.167 4.350 0.003 0.000 0.193 34 E C 1.772 178.209 176.600 -0.272 0.000 0.989 34 E CA 1.333 57.607 56.400 -0.209 0.000 0.800 34 E CB -0.184 29.431 29.700 -0.141 0.000 0.746 34 E HN 0.712 nan 8.360 nan 0.000 0.452 35 N N 0.335 118.787 118.700 -0.414 0.000 2.216 35 N HA -0.086 4.655 4.740 0.003 0.000 0.183 35 N C 2.080 177.266 175.510 -0.539 0.000 1.017 35 N CA 0.993 53.721 53.050 -0.537 0.000 0.861 35 N CB -0.120 37.759 38.487 -1.013 0.000 0.986 35 N HN 0.267 nan 8.380 nan 0.000 0.428 36 I N -1.577 118.616 120.570 -0.628 0.000 2.928 36 I HA 0.036 4.208 4.170 0.003 0.000 0.266 36 I C 0.279 176.323 176.117 -0.123 0.000 1.234 36 I CA 0.749 61.813 61.300 -0.392 0.000 1.483 36 I CB -0.055 37.614 38.000 -0.552 0.000 1.097 36 I HN -0.140 nan 8.210 nan 0.000 0.455 37 D N 3.238 123.520 120.400 -0.196 0.000 2.608 37 D HA 0.102 4.744 4.640 0.003 0.000 0.224 37 D C -0.699 175.526 176.300 -0.125 0.000 1.123 37 D CA 0.069 53.976 54.000 -0.155 0.000 1.030 37 D CB -0.458 40.246 40.800 -0.160 0.000 1.093 37 D HN 0.414 nan 8.370 nan 0.000 0.497 38 N N 1.267 119.914 118.700 -0.088 0.000 2.425 38 N HA 0.079 4.821 4.740 0.003 0.000 0.289 38 N C 0.373 175.859 175.510 -0.041 0.000 1.074 38 N CA -0.442 52.570 53.050 -0.065 0.000 0.905 38 N CB 1.406 39.857 38.487 -0.061 0.000 1.586 38 N HN 0.028 nan 8.380 nan 0.000 0.490 39 E N 1.045 121.216 120.200 -0.048 0.000 2.204 39 E HA -0.087 4.265 4.350 0.003 0.000 0.195 39 E C -0.290 176.298 176.600 -0.019 0.000 0.990 39 E CA 0.929 57.304 56.400 -0.040 0.000 0.821 39 E CB 0.272 29.947 29.700 -0.043 0.000 0.750 39 E HN 0.589 nan 8.360 nan 0.000 0.477 40 D N 0.369 120.756 120.400 -0.021 0.000 2.363 40 D HA 0.094 4.735 4.640 0.003 0.000 0.214 40 D C 0.358 176.634 176.300 -0.041 0.000 1.093 40 D CA -0.028 53.955 54.000 -0.029 0.000 0.837 40 D CB 0.519 41.298 40.800 -0.036 0.000 0.948 40 D HN 0.158 nan 8.370 nan 0.000 0.507 41 I N 1.328 121.896 120.570 -0.003 0.000 2.575 41 I HA 0.121 4.293 4.170 0.003 0.000 0.285 41 I C -0.408 175.710 176.117 0.003 0.000 1.085 41 I CA -0.316 60.981 61.300 -0.004 0.000 1.403 41 I CB 0.878 38.911 38.000 0.056 0.000 1.409 41 I HN -0.255 nan 8.210 nan 0.000 0.557 42 I N 6.933 127.451 120.570 -0.085 0.000 2.328 42 I HA 0.200 4.372 4.170 0.003 0.000 0.287 42 I C -0.319 175.833 176.117 0.058 0.000 1.012 42 I CA -0.489 60.790 61.300 -0.036 0.000 1.195 42 I CB 0.972 38.869 38.000 -0.172 0.000 1.350 42 I HN 0.544 nan 8.210 nan 0.000 0.464 43 N N 4.163 122.890 118.700 0.046 0.000 2.444 43 N HA 0.148 4.890 4.740 0.003 0.000 0.271 43 N C 0.374 175.916 175.510 0.054 0.000 1.069 43 N CA -0.149 52.883 53.050 -0.030 0.000 0.965 43 N CB 0.957 39.392 38.487 -0.088 0.000 1.092 43 N HN 0.555 nan 8.380 nan 0.000 0.476 44 S N 2.822 118.560 115.700 0.062 0.000 2.754 44 S HA 0.338 4.809 4.470 0.003 0.000 0.247 44 S C 0.211 174.851 174.600 0.066 0.000 1.031 44 S CA -0.619 57.629 58.200 0.079 0.000 1.014 44 S CB -0.559 62.700 63.200 0.099 0.000 0.918 44 S HN 0.504 nan 8.310 nan 0.000 0.519 45 I N 2.277 122.877 120.570 0.050 0.000 2.312 45 I HA 0.378 4.550 4.170 0.003 0.000 0.291 45 I C 1.367 177.537 176.117 0.090 0.000 1.031 45 I CA -0.462 60.884 61.300 0.077 0.000 1.293 45 I CB 1.339 39.376 38.000 0.063 0.000 1.403 45 I HN 0.424 nan 8.210 nan 0.000 0.484 46 G N 5.135 114.000 108.800 0.108 0.000 2.744 46 G HA2 0.014 3.976 3.960 0.003 0.000 0.211 46 G HA3 0.014 3.976 3.960 0.003 0.000 0.211 46 G C 0.697 175.614 174.900 0.029 0.000 1.146 46 G CA -0.115 45.019 45.100 0.057 0.000 0.787 46 G HN 0.565 nan 8.290 nan 0.000 0.534 47 H N 0.976 120.070 119.070 0.041 0.000 2.819 47 H HA 0.059 4.617 4.556 0.003 0.000 0.303 47 H C 0.580 175.938 175.328 0.050 0.000 1.058 47 H CA -0.121 55.952 56.048 0.042 0.000 1.471 47 H CB 1.870 31.657 29.762 0.041 0.000 1.480 47 H HN 0.098 nan 8.280 nan 0.000 0.517 48 D N 2.153 122.627 120.400 0.122 0.000 2.144 48 D HA -0.163 4.479 4.640 0.003 0.000 0.199 48 D C 1.982 178.354 176.300 0.121 0.000 0.984 48 D CA 1.511 55.573 54.000 0.104 0.000 0.834 48 D CB 0.255 41.096 40.800 0.068 0.000 0.955 48 D HN 0.581 nan 8.370 nan 0.000 0.465 49 S N -1.683 114.100 115.700 0.138 0.000 2.423 49 S HA -0.109 4.363 4.470 0.003 0.000 0.231 49 S C 1.955 176.621 174.600 0.109 0.000 1.014 49 S CA 1.384 59.652 58.200 0.114 0.000 0.965 49 S CB -0.554 62.713 63.200 0.110 0.000 0.785 49 S HN 0.162 nan 8.310 nan 0.000 0.495 50 T N 2.640 117.271 114.554 0.128 0.000 2.851 50 T HA 0.197 4.549 4.350 0.003 0.000 0.262 50 T C 1.718 176.500 174.700 0.137 0.000 1.043 50 T CA 0.768 62.936 62.100 0.113 0.000 1.140 50 T CB -0.225 68.702 68.868 0.098 0.000 0.872 50 T HN 0.242 nan 8.240 nan 0.000 0.446 51 I N 1.794 122.449 120.570 0.141 0.000 2.179 51 I HA -0.112 4.060 4.170 0.003 0.000 0.242 51 I C 2.531 178.746 176.117 0.163 0.000 1.088 51 I CA 1.460 62.853 61.300 0.155 0.000 1.357 51 I CB -1.047 37.043 38.000 0.149 0.000 1.051 51 I HN 0.239 nan 8.210 nan 0.000 0.409 52 Q N 0.057 119.935 119.800 0.130 0.000 2.172 52 Q HA -0.128 4.213 4.340 0.003 0.000 0.200 52 Q C 2.215 178.281 176.000 0.110 0.000 0.964 52 Q CA 0.832 56.702 55.803 0.110 0.000 0.855 52 Q CB -0.777 28.013 28.738 0.086 0.000 0.918 52 Q HN 0.450 nan 8.270 nan 0.000 0.444 53 L N 1.388 122.681 121.223 0.117 0.000 1.971 53 L HA -0.181 4.160 4.340 0.003 0.000 0.215 53 L C 2.212 179.172 176.870 0.151 0.000 1.072 53 L CA 1.774 56.686 54.840 0.121 0.000 0.758 53 L CB -0.661 41.469 42.059 0.119 0.000 0.889 53 L HN 0.321 nan 8.230 nan 0.000 0.433 54 I N -2.783 117.903 120.570 0.194 0.000 2.394 54 I HA -0.158 4.014 4.170 0.003 0.000 0.251 54 I C 1.934 178.173 176.117 0.204 0.000 1.136 54 I CA 1.420 62.867 61.300 0.246 0.000 1.425 54 I CB -0.913 37.296 38.000 0.349 0.000 1.079 54 I HN 0.318 nan 8.210 nan 0.000 0.425 55 N N 1.964 120.777 118.700 0.188 0.000 2.120 55 N HA -0.120 4.621 4.740 0.003 0.000 0.188 55 N C 2.027 177.582 175.510 0.075 0.000 1.024 55 N CA 1.850 54.979 53.050 0.131 0.000 0.852 55 N CB -0.386 38.173 38.487 0.119 0.000 1.003 55 N HN 0.387 nan 8.380 nan 0.000 0.424 56 S N 0.643 116.389 115.700 0.077 0.000 2.423 56 S HA -0.019 4.452 4.470 0.003 0.000 0.231 56 S C 1.821 176.449 174.600 0.046 0.000 1.014 56 S CA 0.284 58.516 58.200 0.053 0.000 0.965 56 S CB -0.053 63.181 63.200 0.055 0.000 0.785 56 S HN 0.192 nan 8.310 nan 0.000 0.495 57 L N 0.763 122.025 121.223 0.065 0.000 2.049 57 L HA 0.099 4.441 4.340 0.003 0.000 0.203 57 L C 1.819 178.698 176.870 0.015 0.000 1.074 57 L CA 1.711 56.579 54.840 0.045 0.000 0.749 57 L CB -0.545 41.560 42.059 0.076 0.000 0.907 57 L HN 0.279 nan 8.230 nan 0.000 0.439 58 c N 0.224 118.840 118.600 0.026 0.000 2.799 58 c HA 0.499 5.071 4.570 0.003 0.000 0.267 58 c C 1.637 175.705 174.090 -0.037 0.000 1.257 58 c CA -0.007 56.311 56.329 -0.019 0.000 1.702 58 c CB -1.192 41.302 42.510 -0.027 0.000 1.934 58 c HN 0.839 nan 8.230 nan 0.000 0.594 59 G N 2.212 111.001 108.800 -0.019 0.000 2.160 59 G HA2 -0.241 3.720 3.960 0.003 0.000 0.251 59 G HA3 -0.241 3.720 3.960 0.003 0.000 0.251 59 G C 0.176 175.030 174.900 -0.077 0.000 1.008 59 G CA 0.761 45.837 45.100 -0.040 0.000 0.724 59 G HN 0.634 nan 8.290 nan 0.000 0.514 60 T N -2.496 112.007 114.554 -0.086 0.000 2.824 60 T HA 0.619 4.971 4.350 0.003 0.000 0.277 60 T C 0.926 175.496 174.700 -0.217 0.000 0.975 60 T CA 0.555 62.522 62.100 -0.222 0.000 0.966 60 T CB 1.685 70.363 68.868 -0.317 0.000 1.054 60 T HN 0.988 nan 8.240 nan 0.000 0.533 61 T N -0.933 113.391 114.554 -0.385 0.000 3.393 61 T HA 0.420 4.772 4.350 0.003 0.000 0.255 61 T C -0.425 174.140 174.700 -0.226 0.000 1.008 61 T CA -0.728 61.234 62.100 -0.229 0.000 1.053 61 T CB -0.992 67.770 68.868 -0.177 0.000 1.120 61 T HN 0.412 nan 8.240 nan 0.000 0.538 62 F N 3.067 123.020 119.950 0.005 0.000 2.406 62 F HA 0.488 5.016 4.527 0.003 0.000 0.327 62 F C 0.869 176.686 175.800 0.028 0.000 1.153 62 F CA -0.519 57.492 58.000 0.018 0.000 1.218 62 F CB 0.769 39.788 39.000 0.031 0.000 1.215 62 F HN 0.302 nan 8.300 nan 0.000 0.570 63 Q N 1.532 121.488 119.800 0.260 0.000 2.397 63 Q HA 0.277 4.619 4.340 0.003 0.000 0.275 63 Q C -1.317 174.763 176.000 0.132 0.000 1.090 63 Q CA -1.310 54.584 55.803 0.151 0.000 0.809 63 Q CB 1.736 30.532 28.738 0.098 0.000 1.362 63 Q HN 0.736 nan 8.270 nan 0.000 0.431 64 K N 1.394 121.853 120.400 0.098 0.000 2.437 64 K HA 0.104 4.426 4.320 0.003 0.000 0.277 64 K C -0.628 176.012 176.600 0.066 0.000 1.073 64 K CA 0.226 56.559 56.287 0.077 0.000 1.105 64 K CB -0.073 32.461 32.500 0.056 0.000 0.881 64 K HN 0.569 nan 8.250 nan 0.000 0.475 65 N N 3.572 122.312 118.700 0.066 0.000 2.685 65 N HA 0.127 4.869 4.740 0.003 0.000 0.252 65 N C -1.501 174.043 175.510 0.056 0.000 1.261 65 N CA -0.520 52.567 53.050 0.061 0.000 0.768 65 N CB 0.978 39.511 38.487 0.077 0.000 1.304 65 N HN 0.504 nan 8.380 nan 0.000 0.536 66 R N 1.277 121.804 120.500 0.044 0.000 2.449 66 R HA 0.396 4.738 4.340 0.003 0.000 0.296 66 R C -0.724 175.602 176.300 0.043 0.000 1.047 66 R CA 0.030 56.154 56.100 0.040 0.000 1.018 66 R CB 0.598 30.913 30.300 0.024 0.000 0.962 66 R HN 0.168 nan 8.270 nan 0.000 0.428 67 V N 2.901 122.844 119.914 0.048 0.000 2.733 67 V HA 0.120 4.242 4.120 0.003 0.000 0.306 67 V C -0.441 175.672 176.094 0.032 0.000 1.084 67 V CA -0.919 61.412 62.300 0.052 0.000 0.905 67 V CB 1.955 33.829 31.823 0.086 0.000 1.010 67 V HN 0.724 nan 8.190 nan 0.000 0.424 68 E N 4.771 124.981 120.200 0.017 0.000 2.257 68 E HA 0.401 4.753 4.350 0.003 0.000 0.278 68 E C -0.485 176.095 176.600 -0.032 0.000 1.049 68 E CA -0.336 56.057 56.400 -0.011 0.000 0.876 68 E CB 0.747 30.441 29.700 -0.010 0.000 1.035 68 E HN 0.695 nan 8.360 nan 0.000 0.419 69 I N 1.683 122.191 120.570 -0.103 0.000 2.460 69 I HA 0.531 4.703 4.170 0.003 0.000 0.298 69 I C -0.830 175.139 176.117 -0.246 0.000 0.989 69 I CA -0.995 60.157 61.300 -0.246 0.000 1.173 69 I CB 1.538 39.212 38.000 -0.543 0.000 1.338 69 I HN 0.152 nan 8.210 nan 0.000 0.456 70 K N 7.393 127.656 120.400 -0.229 0.000 2.502 70 K HA 0.558 4.880 4.320 0.003 0.000 0.254 70 K C -0.951 175.566 176.600 -0.138 0.000 0.947 70 K CA -0.518 55.682 56.287 -0.145 0.000 0.834 70 K CB 2.471 34.935 32.500 -0.060 0.000 1.112 70 K HN 0.701 nan 8.250 nan 0.000 0.427 71 L N 2.113 123.260 121.223 -0.127 0.000 2.375 71 L HA 0.363 4.705 4.340 0.003 0.000 0.271 71 L C 0.778 177.633 176.870 -0.025 0.000 1.107 71 L CA -0.292 54.518 54.840 -0.050 0.000 0.806 71 L CB 0.758 42.805 42.059 -0.020 0.000 1.146 71 L HN 0.449 nan 8.230 nan 0.000 0.447 72 E N 1.307 121.519 120.200 0.021 0.000 2.334 72 E HA 0.362 4.714 4.350 0.003 0.000 0.256 72 E C -0.905 175.696 176.600 0.001 0.000 0.958 72 E CA -1.151 55.248 56.400 -0.002 0.000 0.821 72 E CB 1.578 31.289 29.700 0.019 0.000 1.269 72 E HN 0.365 nan 8.360 nan 0.000 0.413 73 K N 1.230 121.622 120.400 -0.013 0.000 2.524 73 K HA -0.127 4.194 4.320 0.003 0.000 0.279 73 K C -0.242 176.363 176.600 0.008 0.000 0.993 73 K CA 1.085 57.366 56.287 -0.009 0.000 1.030 73 K CB 0.104 32.596 32.500 -0.012 0.000 0.891 73 K HN 0.562 nan 8.250 nan 0.000 0.488 74 E N -0.176 120.029 120.200 0.007 0.000 3.916 74 E HA -0.228 4.124 4.350 0.003 0.000 0.331 74 E C -0.617 176.000 176.600 0.028 0.000 0.729 74 E CA 0.974 57.382 56.400 0.013 0.000 1.222 74 E CB -0.620 29.087 29.700 0.012 0.000 1.633 74 E HN 0.628 nan 8.360 nan 0.000 0.437 75 D N 0.750 121.179 120.400 0.050 0.000 2.358 75 D HA 0.326 4.967 4.640 0.003 0.000 0.244 75 D C 0.204 176.549 176.300 0.074 0.000 1.163 75 D CA 0.331 54.389 54.000 0.097 0.000 0.945 75 D CB 0.730 41.643 40.800 0.188 0.000 1.152 75 D HN -0.004 nan 8.370 nan 0.000 0.451 76 K N 0.342 120.801 120.400 0.098 0.000 2.422 76 K HA 0.538 4.860 4.320 0.003 0.000 0.251 76 K C -1.259 175.379 176.600 0.064 0.000 0.933 76 K CA -0.915 55.378 56.287 0.010 0.000 0.798 76 K CB 2.282 34.758 32.500 -0.040 0.000 1.238 76 K HN 0.114 nan 8.250 nan 0.000 0.428 77 L N 3.013 124.199 121.223 -0.061 0.000 2.356 77 L HA 0.446 4.787 4.340 0.003 0.000 0.277 77 L C -1.820 174.965 176.870 -0.143 0.000 0.996 77 L CA -0.393 54.468 54.840 0.035 0.000 0.822 77 L CB 0.879 42.997 42.059 0.098 0.000 1.256 77 L HN 0.528 nan 8.230 nan 0.000 0.413 78 Y N 4.432 124.847 120.300 0.191 0.000 2.353 78 Y HA 0.591 5.143 4.550 0.003 0.000 0.340 78 Y C -0.019 176.083 175.900 0.337 0.000 0.972 78 Y CA -0.495 57.762 58.100 0.262 0.000 1.157 78 Y CB 1.694 40.269 38.460 0.191 0.000 1.157 78 Y HN 0.337 nan 8.280 nan 0.000 0.495 79 V N 5.054 125.253 119.914 0.474 0.000 2.483 79 V HA 0.431 4.553 4.120 0.003 0.000 0.295 79 V C -0.491 175.841 176.094 0.396 0.000 1.035 79 V CA -0.968 61.563 62.300 0.385 0.000 0.896 79 V CB 1.805 33.807 31.823 0.297 0.000 0.986 79 V HN 0.434 nan 8.190 nan 0.000 0.447 80 V N 4.566 124.652 119.914 0.287 0.000 2.370 80 V HA 0.448 4.570 4.120 0.003 0.000 0.283 80 V C -0.131 176.026 176.094 0.104 0.000 1.023 80 V CA -0.457 61.949 62.300 0.177 0.000 0.857 80 V CB 1.390 33.323 31.823 0.184 0.000 0.985 80 V HN 0.916 nan 8.190 nan 0.000 0.443 81 Q N 4.813 124.637 119.800 0.039 0.000 2.381 81 Q HA 0.468 4.809 4.340 0.003 0.000 0.263 81 Q C -1.444 174.525 176.000 -0.053 0.000 1.030 81 Q CA -0.599 55.227 55.803 0.039 0.000 0.772 81 Q CB 1.351 30.186 28.738 0.161 0.000 1.232 81 Q HN 0.613 nan 8.270 nan 0.000 0.476 82 I N 2.170 122.708 120.570 -0.053 0.000 2.359 82 I HA 0.372 4.544 4.170 0.003 0.000 0.294 82 I C 0.342 176.426 176.117 -0.054 0.000 0.987 82 I CA -0.240 61.020 61.300 -0.068 0.000 1.225 82 I CB 1.355 39.318 38.000 -0.061 0.000 1.366 82 I HN 0.484 nan 8.210 nan 0.000 0.466 92 L N 0.934 122.178 121.223 0.035 0.000 3.746 92 L HA -0.135 4.206 4.340 0.003 0.000 0.542 92 L C 0.360 177.255 176.870 0.040 0.000 1.268 92 L CA 0.788 55.653 54.840 0.041 0.000 0.818 92 L CB -2.045 40.043 42.059 0.049 0.000 1.472 92 L HN 1.027 nan 8.230 nan 0.000 0.843 93 T N -3.001 111.574 114.554 0.035 0.000 2.816 93 T HA 0.353 4.705 4.350 0.003 0.000 0.282 93 T C 0.974 175.696 174.700 0.036 0.000 0.993 93 T CA -0.277 61.842 62.100 0.032 0.000 0.994 93 T CB 1.924 70.807 68.868 0.026 0.000 1.025 93 T HN 0.243 nan 8.240 nan 0.000 0.529 94 L N 0.354 121.596 121.223 0.032 0.000 2.131 94 L HA 0.022 4.364 4.340 0.003 0.000 0.210 94 L C 2.596 179.488 176.870 0.037 0.000 1.092 94 L CA 1.951 56.811 54.840 0.034 0.000 0.759 94 L CB -1.099 40.974 42.059 0.024 0.000 0.903 94 L HN 0.972 nan 8.230 nan 0.000 0.435 95 E N -0.602 119.618 120.200 0.033 0.000 2.072 95 E HA -0.252 4.100 4.350 0.003 0.000 0.191 95 E C 1.899 178.523 176.600 0.040 0.000 0.985 95 E CA 1.437 57.858 56.400 0.034 0.000 0.801 95 E CB 0.003 29.718 29.700 0.026 0.000 0.750 95 E HN 0.676 nan 8.360 nan 0.000 0.452 96 E N 0.494 120.717 120.200 0.038 0.000 2.028 96 E HA -0.137 4.215 4.350 0.003 0.000 0.191 96 E C 2.203 178.834 176.600 0.051 0.000 0.988 96 E CA 1.251 57.674 56.400 0.039 0.000 0.799 96 E CB -0.079 29.641 29.700 0.034 0.000 0.755 96 E HN 0.313 nan 8.360 nan 0.000 0.447 97 I N 0.944 121.549 120.570 0.059 0.000 2.248 97 I HA -0.309 3.863 4.170 0.003 0.000 0.248 97 I C 2.194 178.376 176.117 0.108 0.000 1.107 97 I CA 1.120 62.467 61.300 0.079 0.000 1.373 97 I CB -0.221 37.827 38.000 0.081 0.000 1.055 97 I HN 0.139 nan 8.210 nan 0.000 0.418 98 L N 0.272 121.554 121.223 0.098 0.000 2.179 98 L HA -0.146 4.196 4.340 0.003 0.000 0.208 98 L C 2.490 179.445 176.870 0.142 0.000 1.096 98 L CA 0.788 55.709 54.840 0.135 0.000 0.779 98 L CB -0.383 41.730 42.059 0.090 0.000 0.922 98 L HN 0.127 nan 8.230 nan 0.000 0.443 99 K N 0.773 121.224 120.400 0.085 0.000 2.211 99 K HA -0.112 4.210 4.320 0.003 0.000 0.203 99 K C 1.818 178.444 176.600 0.043 0.000 1.050 99 K CA 1.399 57.720 56.287 0.056 0.000 0.945 99 K CB -0.143 32.378 32.500 0.036 0.000 0.732 99 K HN 0.211 nan 8.250 nan 0.000 0.451 100 L N -0.810 120.448 121.223 0.058 0.000 2.102 100 L HA -0.059 4.282 4.340 0.003 0.000 0.202 100 L C 2.143 179.025 176.870 0.020 0.000 1.076 100 L CA 1.000 55.857 54.840 0.028 0.000 0.761 100 L CB -0.601 41.477 42.059 0.030 0.000 0.921 100 L HN 0.160 nan 8.230 nan 0.000 0.444 101 Y N 1.308 121.578 120.300 -0.050 0.000 2.151 101 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 101 Y C 2.547 178.413 175.900 -0.056 0.000 1.166 101 Y CA 1.693 59.749 58.100 -0.072 0.000 1.163 101 Y CB -0.003 38.457 38.460 -0.000 0.000 0.974 101 Y HN 0.163 nan 8.280 nan 0.000 0.511 102 E N -0.832 119.345 120.200 -0.039 0.000 2.158 102 E HA -0.101 4.250 4.350 0.003 0.000 0.191 102 E C 2.306 178.835 176.600 -0.118 0.000 0.982 102 E CA 0.999 57.337 56.400 -0.104 0.000 0.823 102 E CB -0.162 29.548 29.700 0.016 0.000 0.766 102 E HN 0.404 nan 8.360 nan 0.000 0.468 103 S N -0.500 115.151 115.700 -0.081 0.000 2.419 103 S HA -0.050 4.422 4.470 0.003 0.000 0.233 103 S C 1.585 176.116 174.600 -0.116 0.000 1.016 103 S CA 1.031 59.185 58.200 -0.077 0.000 0.974 103 S CB 0.033 63.205 63.200 -0.048 0.000 0.786 103 S HN 0.544 nan 8.310 nan 0.000 0.492 104 G N 0.799 109.490 108.800 -0.181 0.000 2.176 104 G HA2 -0.258 3.704 3.960 0.003 0.000 0.232 104 G HA3 -0.258 3.704 3.960 0.003 0.000 0.232 104 G C 0.809 175.609 174.900 -0.165 0.000 0.986 104 G CA 0.475 45.450 45.100 -0.209 0.000 0.643 104 G HN 0.467 nan 8.290 nan 0.000 0.522 105 K N -0.477 119.848 120.400 -0.125 0.000 2.211 105 K HA 0.201 4.522 4.320 0.003 0.000 0.203 105 K C 0.753 177.280 176.600 -0.122 0.000 1.050 105 K CA 1.237 57.467 56.287 -0.095 0.000 0.945 105 K CB 0.281 32.745 32.500 -0.061 0.000 0.732 105 K HN 0.331 nan 8.250 nan 0.000 0.451 106 V N 2.153 121.965 119.914 -0.170 0.000 2.384 106 V HA 0.207 4.329 4.120 0.003 0.000 0.287 106 V C -0.575 175.224 176.094 -0.493 0.000 1.020 106 V CA -0.696 61.440 62.300 -0.274 0.000 0.850 106 V CB 1.439 33.141 31.823 -0.202 0.000 0.987 106 V HN 0.136 nan 8.190 nan 0.000 0.436 107 Q N 3.691 123.138 119.800 -0.588 0.000 2.423 107 Q HA 0.700 5.042 4.340 0.003 0.000 0.278 107 Q C -1.684 173.804 176.000 -0.853 0.000 1.097 107 Q CA -0.560 54.838 55.803 -0.676 0.000 0.809 107 Q CB 3.254 31.803 28.738 -0.316 0.000 1.391 107 Q HN 0.655 nan 8.270 nan 0.000 0.428 108 F N 0.828 120.512 119.950 -0.443 0.000 2.532 108 F HA 0.674 5.203 4.527 0.002 0.000 0.321 108 F C -0.638 174.821 175.800 -0.569 0.000 1.089 108 F CA -0.810 56.949 58.000 -0.402 0.000 0.926 108 F CB 1.412 40.161 39.000 -0.419 0.000 1.168 108 F HN 0.384 nan 8.300 nan 0.000 0.459 109 F N 0.340 120.453 119.950 0.273 0.000 2.601 109 F HA 0.366 4.895 4.527 0.002 0.000 0.309 109 F C -0.573 175.333 175.800 0.177 0.000 1.089 109 F CA -0.950 57.154 58.000 0.173 0.000 0.940 109 F CB 2.220 41.260 39.000 0.068 0.000 1.273 109 F HN 0.369 nan 8.300 nan 0.000 0.450 110 E N 3.298 123.639 120.200 0.234 0.000 2.145 110 E HA 0.566 4.917 4.350 0.003 0.000 0.270 110 E C -1.484 175.049 176.600 -0.113 0.000 0.906 110 E CA -0.376 55.975 56.400 -0.083 0.000 0.761 110 E CB 1.165 30.829 29.700 -0.060 0.000 1.116 110 E HN 0.564 nan 8.360 nan 0.000 0.408 111 I N 6.224 126.661 120.570 -0.221 0.000 2.378 111 I HA 0.359 4.530 4.170 0.003 0.000 0.291 111 I C -0.248 175.744 176.117 -0.208 0.000 0.992 111 I CA -0.816 60.339 61.300 -0.242 0.000 1.154 111 I CB 1.407 39.191 38.000 -0.359 0.000 1.315 111 I HN 0.469 nan 8.210 nan 0.000 0.448 112 I N 6.606 127.080 120.570 -0.160 0.000 2.378 112 I HA 0.375 4.547 4.170 0.003 0.000 0.291 112 I C 0.167 176.235 176.117 -0.081 0.000 0.992 112 I CA -0.698 60.542 61.300 -0.100 0.000 1.154 112 I CB 1.847 39.806 38.000 -0.068 0.000 1.315 112 I HN 0.248 nan 8.210 nan 0.000 0.448 113 V N 0.000 119.887 119.914 -0.045 0.000 2.409 113 V HA 0.000 4.122 4.120 0.003 0.000 0.244 113 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 113 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 113 V HN 0.000 nan 8.190 nan 0.000 0.556