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 1emv_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHSISDYTE AEFLQLVTTI CNADTSSEEE LVKLVTHFEE MTEHPSGSDL DATA SEQUENCE IYYPKEGDDD SPSGIVNTVK QWRAANGKSG FKQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.748 176.870 -0.203 0.000 1.165 3 L CA 0.000 54.768 54.840 -0.121 0.000 0.813 3 L CB 0.000 42.005 42.059 -0.091 0.000 0.961 4 K N 0.297 120.727 120.400 0.050 0.000 2.644 4 K HA 0.296 4.615 4.320 -0.000 0.000 0.198 4 K C 0.810 177.656 176.600 0.410 0.000 1.113 4 K CA -0.216 56.248 56.287 0.295 0.000 1.073 4 K CB 0.934 33.527 32.500 0.156 0.000 0.811 4 K HN 0.262 nan 8.250 nan 0.000 0.508 5 H N 1.255 120.446 119.070 0.202 0.000 2.399 5 H HA 0.078 4.634 4.556 -0.000 0.000 0.300 5 H C 0.323 175.758 175.328 0.179 0.000 1.048 5 H CA 1.107 57.258 56.048 0.172 0.000 1.370 5 H CB 0.866 30.685 29.762 0.095 0.000 1.428 5 H HN 0.199 nan 8.280 nan 0.000 0.534 6 S N -1.061 114.776 115.700 0.229 0.000 2.607 6 S HA 0.215 4.684 4.470 -0.000 0.000 0.273 6 S C 0.741 175.475 174.600 0.224 0.000 1.148 6 S CA -0.733 57.549 58.200 0.137 0.000 0.833 6 S CB 1.066 64.341 63.200 0.124 0.000 1.130 6 S HN 0.182 nan 8.310 nan 0.000 0.470 7 I N 1.709 122.333 120.570 0.088 0.000 2.454 7 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 7 I C 2.343 178.552 176.117 0.154 0.000 1.156 7 I CA 1.646 62.986 61.300 0.068 0.000 1.433 7 I CB -0.165 37.668 38.000 -0.279 0.000 1.082 7 I HN 0.893 nan 8.210 nan 0.000 0.432 8 S N -0.679 115.071 115.700 0.084 0.000 2.507 8 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 8 S C 1.379 176.068 174.600 0.148 0.000 0.988 8 S CA 0.871 59.124 58.200 0.089 0.000 0.944 8 S CB -0.330 62.895 63.200 0.041 0.000 0.762 8 S HN 0.431 nan 8.310 nan 0.000 0.526 9 D N 0.001 120.510 120.400 0.182 0.000 2.347 9 D HA 0.135 4.775 4.640 -0.000 0.000 0.213 9 D C -0.537 175.801 176.300 0.064 0.000 0.985 9 D CA 0.470 54.532 54.000 0.103 0.000 0.879 9 D CB -0.016 40.825 40.800 0.068 0.000 0.919 9 D HN 0.473 nan 8.370 nan 0.000 0.526 10 Y N 0.816 121.231 120.300 0.192 0.000 2.330 10 Y HA 0.191 4.741 4.550 -0.000 0.000 0.336 10 Y C 1.173 177.199 175.900 0.210 0.000 1.036 10 Y CA -0.885 57.351 58.100 0.226 0.000 1.125 10 Y CB 1.152 39.814 38.460 0.336 0.000 1.194 10 Y HN -0.262 nan 8.280 nan 0.000 0.469 11 T N -1.526 113.173 114.554 0.241 0.000 2.828 11 T HA 0.103 4.453 4.350 -0.000 0.000 0.290 11 T C 1.120 175.773 174.700 -0.077 0.000 1.019 11 T CA -0.566 61.606 62.100 0.120 0.000 1.031 11 T CB 1.187 70.093 68.868 0.064 0.000 1.001 11 T HN 0.856 nan 8.240 nan 0.000 0.531 12 E N 0.788 120.791 120.200 -0.328 0.000 2.118 12 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 12 E C 2.288 178.697 176.600 -0.319 0.000 0.992 12 E CA 1.192 57.113 56.400 -0.799 0.000 0.804 12 E CB -0.554 28.846 29.700 -0.500 0.000 0.741 12 E HN 0.828 nan 8.360 nan 0.000 0.458 13 A N 0.934 123.679 122.820 -0.125 0.000 1.933 13 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 13 A C 1.917 179.506 177.584 0.008 0.000 1.175 13 A CA 1.585 53.595 52.037 -0.046 0.000 0.628 13 A CB -0.436 18.556 19.000 -0.015 0.000 0.814 13 A HN 0.310 nan 8.150 nan 0.000 0.444 14 E N -1.605 118.641 120.200 0.077 0.000 2.106 14 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 14 E C 1.718 178.484 176.600 0.277 0.000 0.984 14 E CA 1.090 57.611 56.400 0.202 0.000 0.806 14 E CB -0.220 29.660 29.700 0.299 0.000 0.750 14 E HN 0.673 nan 8.360 nan 0.000 0.458 15 F N 1.192 121.164 119.950 0.036 0.000 2.186 15 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 15 F C 2.030 177.786 175.800 -0.074 0.000 1.090 15 F CA 0.697 58.627 58.000 -0.116 0.000 1.307 15 F CB -0.080 38.776 39.000 -0.241 0.000 1.019 15 F HN -0.003 nan 8.300 nan 0.000 0.489 16 L N 0.500 121.675 121.223 -0.080 0.000 2.141 16 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 16 L C 2.400 179.194 176.870 -0.127 0.000 1.094 16 L CA 1.920 56.690 54.840 -0.117 0.000 0.763 16 L CB -1.112 40.911 42.059 -0.059 0.000 0.908 16 L HN 0.356 nan 8.230 nan 0.000 0.437 17 Q N -0.993 118.767 119.800 -0.067 0.000 2.084 17 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 17 Q C 2.222 178.177 176.000 -0.075 0.000 0.978 17 Q CA 2.012 57.789 55.803 -0.043 0.000 0.844 17 Q CB -0.267 28.480 28.738 0.015 0.000 0.898 17 Q HN 0.543 nan 8.270 nan 0.000 0.426 18 L N -0.040 121.119 121.223 -0.107 0.000 2.017 18 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 18 L C 2.111 178.838 176.870 -0.237 0.000 1.073 18 L CA 1.570 56.328 54.840 -0.136 0.000 0.745 18 L CB -0.671 41.273 42.059 -0.192 0.000 0.894 18 L HN 0.103 nan 8.230 nan 0.000 0.432 19 V N -0.484 119.202 119.914 -0.381 0.000 2.343 19 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 19 V C 2.484 178.422 176.094 -0.259 0.000 1.051 19 V CA 2.175 64.248 62.300 -0.377 0.000 1.036 19 V CB -1.109 30.485 31.823 -0.382 0.000 0.654 19 V HN 0.570 nan 8.190 nan 0.000 0.451 20 T N -0.546 113.896 114.554 -0.187 0.000 2.788 20 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 20 T C 1.959 176.590 174.700 -0.115 0.000 1.044 20 T CA 2.026 64.046 62.100 -0.134 0.000 1.139 20 T CB -0.354 68.457 68.868 -0.094 0.000 0.867 20 T HN 0.537 nan 8.240 nan 0.000 0.454 21 T N 2.002 116.495 114.554 -0.102 0.000 2.746 21 T HA 0.046 4.396 4.350 -0.000 0.000 0.267 21 T C 1.963 176.615 174.700 -0.081 0.000 1.039 21 T CA 0.850 62.908 62.100 -0.070 0.000 1.142 21 T CB -0.350 68.492 68.868 -0.043 0.000 0.866 21 T HN 0.322 nan 8.240 nan 0.000 0.444 22 I N 0.678 121.174 120.570 -0.123 0.000 2.142 22 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 22 I C 2.665 178.696 176.117 -0.143 0.000 1.078 22 I CA 0.910 62.132 61.300 -0.131 0.000 1.343 22 I CB -0.450 37.408 38.000 -0.237 0.000 1.046 22 I HN 0.310 nan 8.210 nan 0.000 0.405 23 C N 0.928 120.102 119.300 -0.210 0.000 2.413 23 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 23 C C 2.261 177.180 174.990 -0.118 0.000 1.265 23 C CA 0.887 59.779 59.018 -0.210 0.000 1.752 23 C CB -1.397 26.212 27.740 -0.219 0.000 1.998 23 C HN 0.541 nan 8.230 nan 0.000 0.489 24 N N 0.365 119.012 118.700 -0.089 0.000 2.336 24 N HA 0.175 4.915 4.740 -0.000 0.000 0.189 24 N C 0.968 176.458 175.510 -0.034 0.000 1.113 24 N CA 0.895 53.911 53.050 -0.056 0.000 0.858 24 N CB -0.093 38.362 38.487 -0.052 0.000 0.970 24 N HN 0.455 nan 8.380 nan 0.000 0.471 25 A N 1.236 124.040 122.820 -0.027 0.000 2.745 25 A HA -0.223 4.097 4.320 -0.000 0.000 0.296 25 A C 0.198 177.775 177.584 -0.012 0.000 1.500 25 A CA 0.773 52.806 52.037 -0.006 0.000 0.766 25 A CB -2.084 16.920 19.000 0.006 0.000 1.030 25 A HN 0.278 nan 8.150 nan 0.000 0.489 26 D N 1.049 121.437 120.400 -0.019 0.000 2.688 26 D HA 0.400 5.040 4.640 -0.000 0.000 0.228 26 D C 0.765 177.059 176.300 -0.009 0.000 1.116 26 D CA 1.211 55.202 54.000 -0.016 0.000 1.023 26 D CB -0.406 40.381 40.800 -0.022 0.000 1.100 26 D HN 0.803 nan 8.370 nan 0.000 0.487 27 T N -2.998 111.553 114.554 -0.006 0.000 2.865 27 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 27 T C 0.770 175.469 174.700 -0.002 0.000 1.119 27 T CA -0.768 61.332 62.100 -0.001 0.000 1.007 27 T CB 1.526 70.395 68.868 0.002 0.000 1.225 27 T HN -0.177 nan 8.240 nan 0.000 0.515 28 S N 0.718 116.418 115.700 -0.001 0.000 2.556 28 S HA 0.432 4.902 4.470 -0.000 0.000 0.216 28 S C 0.445 175.045 174.600 -0.001 0.000 0.970 28 S CA 0.005 58.204 58.200 -0.001 0.000 0.912 28 S CB -0.340 62.859 63.200 -0.001 0.000 0.790 28 S HN 1.128 nan 8.310 nan 0.000 0.504 29 S N -0.458 115.241 115.700 -0.000 0.000 2.578 29 S HA 0.361 4.831 4.470 -0.000 0.000 0.272 29 S C 0.101 174.700 174.600 -0.001 0.000 1.145 29 S CA -0.774 57.425 58.200 -0.001 0.000 0.835 29 S CB 1.181 64.381 63.200 0.000 0.000 1.104 29 S HN 0.083 nan 8.310 nan 0.000 0.458 30 E N 0.892 121.090 120.200 -0.004 0.000 2.077 30 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 30 E C 1.635 178.234 176.600 -0.002 0.000 0.989 30 E CA 1.589 57.984 56.400 -0.007 0.000 0.800 30 E CB -0.214 29.478 29.700 -0.013 0.000 0.746 30 E HN 0.777 nan 8.360 nan 0.000 0.452 31 E N 0.485 120.686 120.200 0.001 0.000 2.097 31 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 31 E C 1.886 178.494 176.600 0.013 0.000 1.000 31 E CA 1.575 57.980 56.400 0.007 0.000 0.804 31 E CB -0.024 29.680 29.700 0.007 0.000 0.740 31 E HN 0.361 nan 8.360 nan 0.000 0.454 32 E N 0.024 120.231 120.200 0.011 0.000 2.077 32 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 32 E C 2.161 178.774 176.600 0.022 0.000 0.989 32 E CA 0.931 57.340 56.400 0.015 0.000 0.800 32 E CB -0.092 29.614 29.700 0.010 0.000 0.746 32 E HN 0.227 nan 8.360 nan 0.000 0.452 33 L N 0.589 121.823 121.223 0.018 0.000 2.027 33 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 33 L C 2.213 179.106 176.870 0.038 0.000 1.074 33 L CA 1.334 56.189 54.840 0.025 0.000 0.745 33 L CB -0.403 41.666 42.059 0.017 0.000 0.898 33 L HN -0.061 nan 8.230 nan 0.000 0.433 34 V N 0.002 119.931 119.914 0.027 0.000 2.332 34 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 34 V C 2.662 178.793 176.094 0.062 0.000 1.055 34 V CA 2.132 64.453 62.300 0.034 0.000 1.038 34 V CB -0.740 31.094 31.823 0.018 0.000 0.651 34 V HN 0.537 nan 8.190 nan 0.000 0.450 35 K N -0.132 120.302 120.400 0.057 0.000 2.063 35 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 35 K C 2.121 178.792 176.600 0.118 0.000 1.048 35 K CA 1.596 57.927 56.287 0.073 0.000 0.928 35 K CB -0.205 32.323 32.500 0.047 0.000 0.713 35 K HN 0.398 nan 8.250 nan 0.000 0.442 36 L N 0.420 121.707 121.223 0.106 0.000 2.093 36 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 36 L C 2.363 179.347 176.870 0.190 0.000 1.085 36 L CA 0.770 55.699 54.840 0.148 0.000 0.755 36 L CB -0.330 41.780 42.059 0.085 0.000 0.904 36 L HN 0.062 nan 8.230 nan 0.000 0.435 37 V N -0.628 119.370 119.914 0.140 0.000 2.358 37 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 37 V C 2.555 178.784 176.094 0.225 0.000 1.047 37 V CA 2.278 64.673 62.300 0.159 0.000 1.035 37 V CB -0.686 31.221 31.823 0.140 0.000 0.658 37 V HN 0.455 nan 8.190 nan 0.000 0.452 38 T N -1.213 113.448 114.554 0.178 0.000 2.746 38 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 38 T C 1.849 176.667 174.700 0.198 0.000 1.039 38 T CA 1.838 64.036 62.100 0.163 0.000 1.142 38 T CB -0.436 68.506 68.868 0.123 0.000 0.866 38 T HN 0.644 nan 8.240 nan 0.000 0.444 39 H N -0.222 118.928 119.070 0.134 0.000 2.321 39 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 39 H C 2.262 177.696 175.328 0.176 0.000 1.087 39 H CA 1.630 57.761 56.048 0.138 0.000 1.319 39 H CB -0.346 29.504 29.762 0.145 0.000 1.379 39 H HN 0.423 nan 8.280 nan 0.000 0.501 40 F N 1.986 121.924 119.950 -0.021 0.000 2.095 40 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 40 F C 2.374 178.159 175.800 -0.025 0.000 1.104 40 F CA 1.989 59.962 58.000 -0.046 0.000 1.232 40 F CB -0.212 38.776 39.000 -0.022 0.000 0.987 40 F HN 0.215 nan 8.300 nan 0.000 0.475 41 E N 0.063 120.341 120.200 0.130 0.000 2.077 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 41 E C 2.111 178.648 176.600 -0.105 0.000 0.989 41 E CA 1.663 58.060 56.400 -0.005 0.000 0.800 41 E CB -0.314 29.449 29.700 0.104 0.000 0.746 41 E HN 0.615 nan 8.360 nan 0.000 0.452 42 E N 0.130 120.290 120.200 -0.066 0.000 2.110 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 42 E C 2.122 178.634 176.600 -0.146 0.000 0.988 42 E CA 0.897 57.251 56.400 -0.076 0.000 0.804 42 E CB -0.003 29.684 29.700 -0.022 0.000 0.745 42 E HN 0.241 nan 8.360 nan 0.000 0.458 43 M N 0.479 119.935 119.600 -0.241 0.000 2.099 43 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 43 M C 2.726 178.858 176.300 -0.280 0.000 1.067 43 M CA 1.777 56.921 55.300 -0.260 0.000 1.124 43 M CB -1.402 31.004 32.600 -0.323 0.000 1.353 43 M HN 0.205 nan 8.290 nan 0.000 0.410 44 T N -2.162 112.166 114.554 -0.377 0.000 2.857 44 T HA -0.071 4.278 4.350 -0.000 0.000 0.266 44 T C 0.865 175.462 174.700 -0.172 0.000 1.048 44 T CA 1.238 63.124 62.100 -0.356 0.000 1.139 44 T CB -0.217 68.312 68.868 -0.564 0.000 0.874 44 T HN 0.555 nan 8.240 nan 0.000 0.455 45 E N -0.407 119.695 120.200 -0.163 0.000 3.496 45 E HA -0.252 4.098 4.350 -0.000 0.000 0.300 45 E C -0.011 176.474 176.600 -0.193 0.000 0.877 45 E CA 0.648 57.003 56.400 -0.074 0.000 1.050 45 E CB -2.282 27.447 29.700 0.048 0.000 1.532 45 E HN 0.901 nan 8.360 nan 0.000 0.447 46 H N 0.146 118.886 119.070 -0.549 0.000 2.683 46 H HA 0.083 4.639 4.556 -0.000 0.000 0.339 46 H C -1.475 173.535 175.328 -0.530 0.000 1.081 46 H CA -1.283 54.163 56.048 -1.003 0.000 1.432 46 H CB 1.073 30.258 29.762 -0.962 0.000 1.462 46 H HN -0.194 nan 8.280 nan 0.000 0.557 47 P HA -0.158 nan 4.420 nan 0.000 0.217 47 P C 1.017 178.344 177.300 0.046 0.000 1.148 47 P CA 1.334 64.374 63.100 -0.101 0.000 0.828 47 P CB 0.312 31.936 31.700 -0.126 0.000 0.783 48 S N -1.553 114.273 115.700 0.211 0.000 2.481 48 S HA 0.153 4.622 4.470 -0.000 0.000 0.231 48 S C 1.490 176.119 174.600 0.048 0.000 0.996 48 S CA 0.793 59.041 58.200 0.080 0.000 0.942 48 S CB -1.014 62.180 63.200 -0.010 0.000 0.768 48 S HN 0.417 nan 8.310 nan 0.000 0.520 49 G N 1.915 110.740 108.800 0.041 0.000 2.611 49 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.301 49 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.301 49 G C 1.054 176.061 174.900 0.178 0.000 1.233 49 G CA 0.797 45.948 45.100 0.085 0.000 0.993 49 G HN 0.921 nan 8.290 nan 0.000 0.553 50 S N 0.209 116.031 115.700 0.204 0.000 2.547 50 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 50 S C 1.493 176.237 174.600 0.240 0.000 0.980 50 S CA 1.777 60.125 58.200 0.246 0.000 0.941 50 S CB 0.009 63.376 63.200 0.278 0.000 0.763 50 S HN 0.534 nan 8.310 nan 0.000 0.532 51 D N 2.118 122.639 120.400 0.201 0.000 2.218 51 D HA 0.024 4.664 4.640 -0.000 0.000 0.204 51 D C 1.748 178.100 176.300 0.087 0.000 0.976 51 D CA 0.620 54.758 54.000 0.230 0.000 0.853 51 D CB -0.371 40.528 40.800 0.165 0.000 0.939 51 D HN 0.411 nan 8.370 nan 0.000 0.481 52 L N 0.059 121.287 121.223 0.007 0.000 2.127 52 L HA -0.149 4.190 4.340 -0.000 0.000 0.211 52 L C 2.159 178.940 176.870 -0.149 0.000 1.089 52 L CA 0.823 55.620 54.840 -0.072 0.000 0.757 52 L CB -0.241 41.793 42.059 -0.042 0.000 0.899 52 L HN 0.086 nan 8.230 nan 0.000 0.434 53 I N -2.416 117.995 120.570 -0.265 0.000 2.628 53 I HA -0.180 3.990 4.170 -0.000 0.000 0.255 53 I C 1.769 177.467 176.117 -0.697 0.000 1.119 53 I CA 0.943 61.886 61.300 -0.595 0.000 1.448 53 I CB -0.015 37.409 38.000 -0.960 0.000 1.133 53 I HN 0.065 nan 8.210 nan 0.000 0.438 54 Y N -1.365 118.815 120.300 -0.199 0.000 2.481 54 Y HA 0.144 4.694 4.550 -0.000 0.000 0.258 54 Y C 0.046 175.489 175.900 -0.763 0.000 1.103 54 Y CA -0.007 57.837 58.100 -0.426 0.000 1.287 54 Y CB 0.408 38.623 38.460 -0.408 0.000 1.108 54 Y HN 0.009 nan 8.280 nan 0.000 0.529 55 Y N 0.065 120.401 120.300 0.060 0.000 2.497 55 Y HA 0.385 4.935 4.550 -0.001 0.000 0.333 55 Y C -2.672 173.227 175.900 -0.001 0.000 1.046 55 Y CA -3.063 55.057 58.100 0.033 0.000 1.160 55 Y CB 0.220 38.707 38.460 0.045 0.000 1.123 55 Y HN -0.101 nan 8.280 nan 0.000 0.638 56 P HA 0.057 nan 4.420 nan 0.000 0.268 56 P C -0.201 177.126 177.300 0.045 0.000 1.208 56 P CA -0.231 62.879 63.100 0.017 0.000 0.777 56 P CB 0.920 32.604 31.700 -0.028 0.000 0.875 57 K N 1.164 121.587 120.400 0.038 0.000 2.258 57 K HA 0.099 4.418 4.320 -0.000 0.000 0.264 57 K C 0.340 176.961 176.600 0.035 0.000 1.007 57 K CA -0.406 55.908 56.287 0.045 0.000 0.941 57 K CB 0.222 32.751 32.500 0.049 0.000 0.966 57 K HN 0.391 nan 8.250 nan 0.000 0.480 58 E N 0.675 120.897 120.200 0.036 0.000 2.585 58 E HA -0.055 4.295 4.350 -0.000 0.000 0.252 58 E C 0.578 177.193 176.600 0.025 0.000 0.981 58 E CA 1.507 57.924 56.400 0.028 0.000 0.943 58 E CB -0.310 29.407 29.700 0.028 0.000 0.923 58 E HN 0.697 nan 8.360 nan 0.000 0.486 59 G N 3.748 112.559 108.800 0.019 0.000 2.136 59 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 59 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 59 G C -0.367 174.544 174.900 0.019 0.000 0.989 59 G CA 0.061 45.172 45.100 0.018 0.000 0.682 59 G HN 0.598 nan 8.290 nan 0.000 0.522 60 D N 0.259 120.668 120.400 0.015 0.000 2.193 60 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 60 D C -0.262 176.038 176.300 0.001 0.000 1.034 60 D CA -0.421 53.588 54.000 0.015 0.000 0.902 60 D CB 1.238 42.047 40.800 0.015 0.000 1.182 60 D HN 0.068 nan 8.370 nan 0.000 0.436 61 D N 1.110 121.512 120.400 0.003 0.000 2.374 61 D HA -0.002 4.638 4.640 -0.000 0.000 0.240 61 D C 0.086 176.371 176.300 -0.026 0.000 1.229 61 D CA -0.309 53.686 54.000 -0.008 0.000 0.895 61 D CB 0.387 41.190 40.800 0.004 0.000 1.046 61 D HN 0.248 nan 8.370 nan 0.000 0.498 62 D N 1.273 121.643 120.400 -0.049 0.000 2.336 62 D HA -0.049 4.590 4.640 -0.000 0.000 0.228 62 D C 0.224 176.461 176.300 -0.105 0.000 1.120 62 D CA -0.390 53.558 54.000 -0.086 0.000 0.839 62 D CB -0.418 40.316 40.800 -0.110 0.000 0.932 62 D HN 0.169 nan 8.370 nan 0.000 0.509 63 S N -0.468 115.187 115.700 -0.074 0.000 2.614 63 S HA 0.263 4.733 4.470 -0.000 0.000 0.265 63 S C -1.605 172.945 174.600 -0.085 0.000 1.303 63 S CA -0.932 57.222 58.200 -0.077 0.000 1.000 63 S CB 1.569 64.739 63.200 -0.049 0.000 0.935 63 S HN -0.206 nan 8.310 nan 0.000 0.551 64 P HA -0.148 nan 4.420 nan 0.000 0.216 64 P C 1.808 179.078 177.300 -0.050 0.000 1.153 64 P CA 1.885 64.923 63.100 -0.103 0.000 0.858 64 P CB -0.215 31.419 31.700 -0.110 0.000 0.789 65 S N -1.282 114.400 115.700 -0.030 0.000 2.402 65 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 65 S C 2.310 176.927 174.600 0.028 0.000 1.021 65 S CA 1.293 59.495 58.200 0.004 0.000 0.974 65 S CB -1.895 61.305 63.200 0.000 0.000 0.800 65 S HN 0.208 nan 8.310 nan 0.000 0.484 66 G N 1.963 110.769 108.800 0.009 0.000 2.402 66 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.216 66 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.216 66 G C 1.392 176.319 174.900 0.045 0.000 1.162 66 G CA 0.836 45.950 45.100 0.023 0.000 0.777 66 G HN 0.551 nan 8.290 nan 0.000 0.539 67 I N 0.417 121.003 120.570 0.027 0.000 2.226 67 I HA -0.157 4.012 4.170 -0.000 0.000 0.245 67 I C 2.759 178.990 176.117 0.189 0.000 1.100 67 I CA 0.464 61.804 61.300 0.066 0.000 1.374 67 I CB -0.182 37.810 38.000 -0.013 0.000 1.057 67 I HN 0.021 nan 8.210 nan 0.000 0.413 68 V N 0.943 120.977 119.914 0.198 0.000 2.343 68 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 68 V C 2.239 178.512 176.094 0.298 0.000 1.051 68 V CA 2.314 64.817 62.300 0.338 0.000 1.036 68 V CB -0.958 31.020 31.823 0.259 0.000 0.654 68 V HN 0.562 nan 8.190 nan 0.000 0.451 69 N N -0.177 118.638 118.700 0.193 0.000 2.120 69 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 69 N C 1.790 177.402 175.510 0.171 0.000 1.024 69 N CA 1.955 55.105 53.050 0.166 0.000 0.852 69 N CB 0.003 38.556 38.487 0.111 0.000 1.003 69 N HN 0.482 nan 8.380 nan 0.000 0.424 70 T N 0.601 115.249 114.554 0.158 0.000 2.746 70 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 70 T C 2.034 176.871 174.700 0.228 0.000 1.039 70 T CA 0.979 63.178 62.100 0.165 0.000 1.142 70 T CB -0.216 68.714 68.868 0.104 0.000 0.866 70 T HN 0.053 nan 8.240 nan 0.000 0.444 71 V N 1.349 121.397 119.914 0.223 0.000 2.295 71 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 71 V C 2.512 178.716 176.094 0.184 0.000 1.049 71 V CA 1.646 64.077 62.300 0.218 0.000 1.024 71 V CB -0.510 31.438 31.823 0.208 0.000 0.648 71 V HN 0.423 nan 8.190 nan 0.000 0.447 72 K N -0.273 120.234 120.400 0.179 0.000 2.009 72 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 72 K C 2.297 178.940 176.600 0.072 0.000 1.049 72 K CA 1.985 58.330 56.287 0.097 0.000 0.929 72 K CB -0.159 32.489 32.500 0.247 0.000 0.714 72 K HN 0.541 nan 8.250 nan 0.000 0.440 73 Q N -0.969 118.908 119.800 0.127 0.000 2.084 73 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 73 Q C 1.880 177.938 176.000 0.096 0.000 0.978 73 Q CA 1.754 57.614 55.803 0.096 0.000 0.844 73 Q CB -0.257 28.550 28.738 0.115 0.000 0.898 73 Q HN 0.485 nan 8.270 nan 0.000 0.426 74 W N 1.795 123.106 121.300 0.019 0.000 2.355 74 W HA -0.141 4.519 4.660 0.000 0.000 0.309 74 W C 2.008 178.487 176.519 -0.066 0.000 1.206 74 W CA 1.326 58.671 57.345 0.000 0.000 1.284 74 W CB 0.054 29.569 29.460 0.092 0.000 1.145 74 W HN -0.079 nan 8.180 nan 0.000 0.502 75 R N -0.097 120.427 120.500 0.040 0.000 2.096 75 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 75 R C 2.363 178.482 176.300 -0.302 0.000 1.127 75 R CA 1.470 57.446 56.100 -0.205 0.000 0.968 75 R CB -0.942 29.293 30.300 -0.107 0.000 0.861 75 R HN 0.264 nan 8.270 nan 0.000 0.440 76 A N 1.276 123.974 122.820 -0.203 0.000 1.898 76 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 76 A C 2.292 179.748 177.584 -0.213 0.000 1.181 76 A CA 1.571 53.504 52.037 -0.173 0.000 0.620 76 A CB -0.499 18.441 19.000 -0.100 0.000 0.819 76 A HN 0.373 nan 8.150 nan 0.000 0.442 77 A N -0.646 122.025 122.820 -0.249 0.000 2.168 77 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 77 A C 1.370 178.728 177.584 -0.377 0.000 1.152 77 A CA 1.003 52.883 52.037 -0.261 0.000 0.716 77 A CB -0.325 18.547 19.000 -0.213 0.000 0.794 77 A HN 0.553 nan 8.150 nan 0.000 0.465 78 N N -0.636 117.730 118.700 -0.558 0.000 2.275 78 N HA 0.190 4.930 4.740 -0.000 0.000 0.236 78 N C 0.776 176.040 175.510 -0.410 0.000 1.154 78 N CA 0.641 53.324 53.050 -0.613 0.000 0.866 78 N CB 0.714 38.484 38.487 -1.195 0.000 1.093 78 N HN 0.494 nan 8.380 nan 0.000 0.515 79 G N 1.630 110.253 108.800 -0.295 0.000 2.225 79 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 79 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 79 G C -0.005 174.785 174.900 -0.184 0.000 1.024 79 G CA 0.469 45.448 45.100 -0.201 0.000 0.784 79 G HN 0.268 nan 8.290 nan 0.000 0.507 80 K N 0.373 120.641 120.400 -0.221 0.000 2.156 80 K HA 0.568 4.888 4.320 -0.000 0.000 0.250 80 K C 0.950 177.457 176.600 -0.154 0.000 0.955 80 K CA -0.045 56.140 56.287 -0.169 0.000 0.855 80 K CB 1.434 33.832 32.500 -0.170 0.000 1.101 80 K HN 0.406 nan 8.250 nan 0.000 0.434 81 S N 0.092 115.719 115.700 -0.123 0.000 2.573 81 S HA 0.250 4.720 4.470 -0.000 0.000 0.277 81 S C 0.526 175.014 174.600 -0.187 0.000 1.346 81 S CA -0.644 57.485 58.200 -0.118 0.000 1.034 81 S CB 1.036 64.190 63.200 -0.077 0.000 0.879 81 S HN 0.715 nan 8.310 nan 0.000 0.528 82 G N 0.399 109.085 108.800 -0.190 0.000 2.828 82 G HA2 0.614 4.574 3.960 -0.000 0.000 0.244 82 G HA3 0.614 4.574 3.960 -0.000 0.000 0.244 82 G C -0.625 174.103 174.900 -0.287 0.000 1.365 82 G CA -1.375 43.526 45.100 -0.331 0.000 1.041 82 G HN 0.636 nan 8.290 nan 0.000 0.560 83 F N 0.299 120.229 119.950 -0.033 0.000 2.490 83 F HA 0.260 4.787 4.527 -0.000 0.000 0.336 83 F C 1.251 177.067 175.800 0.026 0.000 1.178 83 F CA -0.190 57.811 58.000 0.002 0.000 1.301 83 F CB 0.793 39.806 39.000 0.021 0.000 1.175 83 F HN 0.201 nan 8.300 nan 0.000 0.593 84 K N 2.353 122.922 120.400 0.281 0.000 2.436 84 K HA 0.104 4.424 4.320 -0.000 0.000 0.275 84 K C -0.454 176.230 176.600 0.139 0.000 0.999 84 K CA 0.129 56.513 56.287 0.162 0.000 0.980 84 K CB 0.365 32.950 32.500 0.141 0.000 0.919 84 K HN 0.775 nan 8.250 nan 0.000 0.484 85 Q N 0.000 119.855 119.800 0.091 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 85 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481