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 2d1h_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEKLESKKDE IRCcYKITDT DVAVLLKXVE IEKPITSEEL ADIFKLSKTT DATA SEQUENCE VENSLKKLIE LGLVVRTKTX XXXXXXPKYY YSISSNILEK IRNDLLNcAK DATA SEQUENCE RXELAAT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.614 176.600 0.024 0.000 0.988 3 K CA 0.000 56.301 56.287 0.023 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 E N 1.617 121.829 120.200 0.020 0.000 2.502 4 E HA 0.140 4.490 4.350 0.000 0.000 0.194 4 E C 0.871 177.483 176.600 0.020 0.000 1.062 4 E CA 0.507 56.919 56.400 0.020 0.000 0.867 4 E CB 0.230 29.940 29.700 0.017 0.000 0.888 4 E HN 0.225 nan 8.360 nan 0.000 0.510 5 K N 0.129 120.541 120.400 0.021 0.000 2.361 5 K HA 0.116 4.436 4.320 0.000 0.000 0.196 5 K C 1.428 178.043 176.600 0.024 0.000 1.039 5 K CA 0.011 56.309 56.287 0.020 0.000 1.001 5 K CB -0.031 32.480 32.500 0.017 0.000 0.795 5 K HN 0.162 nan 8.250 nan 0.000 0.495 6 L N 2.082 123.322 121.223 0.029 0.000 2.043 6 L HA -0.218 4.122 4.340 0.000 0.000 0.212 6 L C 2.372 179.263 176.870 0.035 0.000 1.075 6 L CA 1.819 56.680 54.840 0.035 0.000 0.752 6 L CB -0.799 41.285 42.059 0.040 0.000 0.891 6 L HN 0.227 nan 8.230 nan 0.000 0.432 7 E N -0.665 119.554 120.200 0.033 0.000 2.118 7 E HA -0.212 4.138 4.350 0.000 0.000 0.195 7 E C 2.221 178.837 176.600 0.027 0.000 0.992 7 E CA 1.472 57.892 56.400 0.032 0.000 0.804 7 E CB -0.153 29.565 29.700 0.031 0.000 0.741 7 E HN 0.592 nan 8.360 nan 0.000 0.458 8 S N -0.675 115.039 115.700 0.023 0.000 2.481 8 S HA -0.067 4.403 4.470 0.000 0.000 0.231 8 S C 1.275 175.886 174.600 0.018 0.000 0.996 8 S CA 0.724 58.935 58.200 0.019 0.000 0.942 8 S CB -0.064 63.145 63.200 0.015 0.000 0.768 8 S HN 0.190 nan 8.310 nan 0.000 0.520 9 K N 1.474 121.887 120.400 0.022 0.000 2.440 9 K HA 0.231 4.551 4.320 0.000 0.000 0.206 9 K C 1.598 178.215 176.600 0.028 0.000 1.025 9 K CA -0.174 56.125 56.287 0.021 0.000 1.135 9 K CB 0.410 32.923 32.500 0.021 0.000 0.856 9 K HN 0.517 nan 8.250 nan 0.000 0.502 10 K N 0.547 120.966 120.400 0.031 0.000 2.152 10 K HA -0.197 4.123 4.320 0.000 0.000 0.206 10 K C 0.445 177.064 176.600 0.033 0.000 1.048 10 K CA 1.691 58.000 56.287 0.037 0.000 0.933 10 K CB -0.014 32.506 32.500 0.033 0.000 0.721 10 K HN 0.005 nan 8.250 nan 0.000 0.447 11 D N 1.500 121.913 120.400 0.021 0.000 2.117 11 D HA -0.115 4.525 4.640 0.000 0.000 0.198 11 D C 1.823 178.129 176.300 0.010 0.000 0.982 11 D CA 1.299 55.308 54.000 0.015 0.000 0.828 11 D CB -0.132 40.673 40.800 0.008 0.000 0.967 11 D HN 0.360 nan 8.370 nan 0.000 0.464 12 E N 0.689 120.891 120.200 0.003 0.000 2.051 12 E HA -0.100 4.250 4.350 0.000 0.000 0.192 12 E C 2.315 178.900 176.600 -0.024 0.000 0.991 12 E CA 0.477 56.867 56.400 -0.017 0.000 0.799 12 E CB -0.236 29.451 29.700 -0.021 0.000 0.748 12 E HN 0.309 nan 8.360 nan 0.000 0.449 13 I N 0.413 120.994 120.570 0.017 0.000 2.127 13 I HA -0.309 3.861 4.170 0.000 0.000 0.241 13 I C 2.664 178.869 176.117 0.147 0.000 1.075 13 I CA 1.281 62.633 61.300 0.086 0.000 1.334 13 I CB -0.247 37.848 38.000 0.159 0.000 1.040 13 I HN 0.049 nan 8.210 nan 0.000 0.405 14 R N 0.125 120.685 120.500 0.100 0.000 2.073 14 R HA -0.217 4.123 4.340 0.000 0.000 0.234 14 R C 2.544 178.882 176.300 0.064 0.000 1.134 14 R CA 2.130 58.283 56.100 0.089 0.000 0.952 14 R CB -0.563 29.763 30.300 0.045 0.000 0.850 14 R HN 0.422 nan 8.270 nan 0.000 0.433 15 C N -0.070 119.245 119.300 0.025 0.000 2.429 15 C HA -0.104 4.356 4.460 0.000 0.000 0.277 15 C C 2.952 177.933 174.990 -0.015 0.000 1.262 15 C CA 0.724 59.744 59.018 0.004 0.000 1.733 15 C CB -0.954 26.781 27.740 -0.008 0.000 2.010 15 C HN 0.734 nan 8.230 nan 0.000 0.483 16 c N -0.878 117.684 118.600 -0.064 0.000 2.440 16 c HA -0.080 4.490 4.570 0.000 0.000 0.278 16 c C 2.268 176.267 174.090 -0.151 0.000 1.295 16 c CA 0.796 57.033 56.329 -0.153 0.000 1.738 16 c CB -1.582 40.758 42.510 -0.283 0.000 1.987 16 c HN 0.692 nan 8.230 nan 0.000 0.492 17 Y N 0.364 120.659 120.300 -0.008 0.000 2.517 17 Y HA 0.093 4.643 4.550 -0.000 0.000 0.281 17 Y C 1.280 177.172 175.900 -0.012 0.000 1.125 17 Y CA 0.498 58.592 58.100 -0.010 0.000 1.283 17 Y CB -0.393 38.060 38.460 -0.011 0.000 1.042 17 Y HN 0.283 nan 8.280 nan 0.000 0.547 18 K N 0.766 121.238 120.400 0.120 0.000 3.239 18 K HA -0.182 4.138 4.320 0.000 0.000 0.270 18 K C -0.516 176.119 176.600 0.059 0.000 1.049 18 K CA 0.692 57.017 56.287 0.064 0.000 0.769 18 K CB -2.287 30.239 32.500 0.044 0.000 1.305 18 K HN 0.454 nan 8.250 nan 0.000 0.469 19 I N -3.450 117.159 120.570 0.064 0.000 3.133 19 I HA 0.549 4.719 4.170 0.000 0.000 0.311 19 I C 0.948 177.067 176.117 0.002 0.000 1.072 19 I CA -0.963 60.350 61.300 0.022 0.000 1.015 19 I CB 1.713 39.717 38.000 0.006 0.000 1.233 19 I HN 0.108 nan 8.210 nan 0.000 0.473 20 T N -2.189 112.350 114.554 -0.026 0.000 2.824 20 T HA 0.227 4.577 4.350 0.000 0.000 0.277 20 T C 0.588 175.263 174.700 -0.042 0.000 0.975 20 T CA -0.403 61.677 62.100 -0.033 0.000 0.966 20 T CB 1.139 69.978 68.868 -0.049 0.000 1.054 20 T HN 0.626 nan 8.240 nan 0.000 0.533 21 D N 0.511 120.886 120.400 -0.041 0.000 2.178 21 D HA -0.071 4.569 4.640 0.000 0.000 0.202 21 D C 2.049 178.297 176.300 -0.087 0.000 0.974 21 D CA 1.344 55.319 54.000 -0.042 0.000 0.841 21 D CB -0.324 40.461 40.800 -0.025 0.000 0.953 21 D HN 0.638 nan 8.370 nan 0.000 0.478 22 T N 1.323 115.804 114.554 -0.122 0.000 2.737 22 T HA -0.118 4.232 4.350 0.000 0.000 0.265 22 T C 1.384 175.933 174.700 -0.252 0.000 1.038 22 T CA 0.963 62.928 62.100 -0.224 0.000 1.144 22 T CB -0.183 68.559 68.868 -0.211 0.000 0.866 22 T HN 0.065 nan 8.240 nan 0.000 0.434 23 D N 1.020 121.319 120.400 -0.168 0.000 2.106 23 D HA -0.090 4.550 4.640 0.000 0.000 0.191 23 D C 2.271 178.491 176.300 -0.134 0.000 0.997 23 D CA 0.911 54.820 54.000 -0.152 0.000 0.834 23 D CB -0.585 40.151 40.800 -0.105 0.000 0.956 23 D HN 0.211 nan 8.370 nan 0.000 0.448 24 V N 1.392 121.253 119.914 -0.089 0.000 2.358 24 V HA -0.189 3.931 4.120 0.000 0.000 0.246 24 V C 2.536 178.603 176.094 -0.044 0.000 1.047 24 V CA 1.662 63.934 62.300 -0.047 0.000 1.035 24 V CB -0.790 31.030 31.823 -0.004 0.000 0.658 24 V HN 0.181 nan 8.190 nan 0.000 0.452 25 A N -0.258 122.515 122.820 -0.078 0.000 1.972 25 A HA -0.136 4.184 4.320 0.000 0.000 0.219 25 A C 2.397 179.970 177.584 -0.017 0.000 1.169 25 A CA 1.909 53.937 52.037 -0.015 0.000 0.635 25 A CB -0.575 18.413 19.000 -0.020 0.000 0.810 25 A HN 0.333 nan 8.150 nan 0.000 0.446 26 V N -0.318 119.450 119.914 -0.245 0.000 2.307 26 V HA -0.226 3.894 4.120 0.000 0.000 0.245 26 V C 2.468 178.558 176.094 -0.007 0.000 1.045 26 V CA 1.938 64.136 62.300 -0.170 0.000 1.024 26 V CB -0.769 30.883 31.823 -0.284 0.000 0.651 26 V HN 0.612 nan 8.190 nan 0.000 0.449 27 L N -0.109 121.088 121.223 -0.042 0.000 1.971 27 L HA -0.197 4.143 4.340 0.000 0.000 0.215 27 L C 2.237 179.126 176.870 0.032 0.000 1.072 27 L CA 2.073 56.905 54.840 -0.014 0.000 0.758 27 L CB -0.600 41.435 42.059 -0.039 0.000 0.889 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 L N -0.798 120.452 121.223 0.045 0.000 2.083 28 L HA -0.166 4.174 4.340 0.000 0.000 0.209 28 L C 1.654 178.574 176.870 0.084 0.000 1.083 28 L CA 0.714 55.591 54.840 0.063 0.000 0.752 28 L CB -0.704 41.394 42.059 0.065 0.000 0.899 28 L HN 0.219 nan 8.230 nan 0.000 0.433 32 E N 2.684 122.910 120.200 0.043 0.000 2.058 32 E HA -0.203 4.148 4.350 0.000 0.000 0.194 32 E C 1.991 178.610 176.600 0.031 0.000 0.997 32 E CA 2.537 58.958 56.400 0.034 0.000 0.801 32 E CB -0.446 29.273 29.700 0.032 0.000 0.746 32 E HN 0.801 nan 8.360 nan 0.000 0.450 33 I N -1.201 119.392 120.570 0.037 0.000 2.614 33 I HA -0.033 4.137 4.170 0.000 0.000 0.258 33 I C 0.230 176.368 176.117 0.036 0.000 1.189 33 I CA 1.169 62.489 61.300 0.034 0.000 1.462 33 I CB -0.684 37.342 38.000 0.042 0.000 1.092 33 I HN 0.052 nan 8.210 nan 0.000 0.442 34 E N 2.352 122.576 120.200 0.039 0.000 2.360 34 E HA -0.230 4.120 4.350 0.000 0.000 0.238 34 E C -0.354 176.267 176.600 0.035 0.000 1.186 34 E CA 0.916 57.336 56.400 0.035 0.000 0.719 34 E CB -1.373 28.342 29.700 0.025 0.000 1.236 34 E HN 0.886 nan 8.360 nan 0.000 0.386 35 K N -1.886 118.544 120.400 0.049 0.000 2.597 35 K HA 0.532 4.852 4.320 0.000 0.000 0.282 35 K C -3.130 173.523 176.600 0.088 0.000 0.975 35 K CA -1.879 54.438 56.287 0.050 0.000 0.867 35 K CB 1.664 34.189 32.500 0.042 0.000 1.465 35 K HN -0.242 nan 8.250 nan 0.000 0.417 36 P HA 0.173 nan 4.420 nan 0.000 0.269 36 P C -0.743 176.753 177.300 0.327 0.000 1.215 36 P CA -0.196 63.022 63.100 0.196 0.000 0.780 36 P CB 0.788 32.545 31.700 0.095 0.000 0.898 37 I N 0.168 120.978 120.570 0.399 0.000 2.827 37 I HA 0.294 4.464 4.170 0.000 0.000 0.298 37 I C -0.178 176.059 176.117 0.200 0.000 1.235 37 I CA -0.563 60.910 61.300 0.289 0.000 1.021 37 I CB 2.467 40.571 38.000 0.174 0.000 1.259 37 I HN 0.443 nan 8.210 nan 0.000 0.427 38 T N 1.302 115.848 114.554 -0.013 0.000 2.874 38 T HA 0.230 4.580 4.350 0.000 0.000 0.281 38 T C 1.188 175.894 174.700 0.011 0.000 0.994 38 T CA 0.044 62.097 62.100 -0.078 0.000 1.015 38 T CB 1.497 70.222 68.868 -0.240 0.000 1.028 38 T HN 0.712 nan 8.240 nan 0.000 0.523 39 S N 0.500 116.207 115.700 0.012 0.000 2.423 39 S HA -0.132 4.338 4.470 0.000 0.000 0.231 39 S C 1.500 176.076 174.600 -0.040 0.000 1.014 39 S CA 0.863 59.000 58.200 -0.105 0.000 0.965 39 S CB -0.653 62.462 63.200 -0.142 0.000 0.785 39 S HN 0.801 nan 8.310 nan 0.000 0.495 40 E N 1.925 122.114 120.200 -0.018 0.000 2.072 40 E HA -0.076 4.274 4.350 0.000 0.000 0.191 40 E C 2.107 178.707 176.600 -0.001 0.000 0.985 40 E CA 1.554 57.948 56.400 -0.009 0.000 0.801 40 E CB -0.347 29.346 29.700 -0.012 0.000 0.750 40 E HN 0.748 nan 8.360 nan 0.000 0.452 41 E N 0.431 120.630 120.200 -0.001 0.000 2.077 41 E HA -0.135 4.215 4.350 0.000 0.000 0.193 41 E C 2.089 178.703 176.600 0.024 0.000 0.989 41 E CA 0.771 57.178 56.400 0.011 0.000 0.800 41 E CB -0.155 29.560 29.700 0.025 0.000 0.746 41 E HN 0.201 nan 8.360 nan 0.000 0.452 42 L N 0.670 121.920 121.223 0.045 0.000 2.093 42 L HA -0.156 4.184 4.340 0.000 0.000 0.208 42 L C 2.581 179.554 176.870 0.171 0.000 1.085 42 L CA 0.874 55.789 54.840 0.124 0.000 0.755 42 L CB -0.431 41.693 42.059 0.110 0.000 0.904 42 L HN 0.156 nan 8.230 nan 0.000 0.435 43 A N -0.083 122.787 122.820 0.083 0.000 1.940 43 A HA -0.307 4.013 4.320 0.000 0.000 0.219 43 A C 1.948 179.573 177.584 0.067 0.000 1.176 43 A CA 2.255 54.337 52.037 0.077 0.000 0.631 43 A CB -0.621 18.394 19.000 0.026 0.000 0.814 43 A HN 0.474 nan 8.150 nan 0.000 0.446 44 D N -0.386 120.031 120.400 0.029 0.000 2.123 44 D HA -0.087 4.553 4.640 0.000 0.000 0.200 44 D C 1.746 178.020 176.300 -0.043 0.000 0.976 44 D CA 1.216 55.215 54.000 -0.003 0.000 0.831 44 D CB -0.199 40.595 40.800 -0.011 0.000 0.974 44 D HN 0.467 nan 8.370 nan 0.000 0.469 45 I N -0.625 119.888 120.570 -0.095 0.000 2.163 45 I HA -0.254 3.917 4.170 0.000 0.000 0.243 45 I C 1.342 177.223 176.117 -0.393 0.000 1.085 45 I CA 1.041 62.169 61.300 -0.287 0.000 1.347 45 I CB -0.234 37.495 38.000 -0.452 0.000 1.044 45 I HN 0.054 nan 8.210 nan 0.000 0.408 46 F N 0.285 120.223 119.950 -0.019 0.000 2.727 46 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 46 F C 0.722 176.511 175.800 -0.019 0.000 1.097 46 F CA -0.119 57.869 58.000 -0.020 0.000 1.330 46 F CB 0.114 39.099 39.000 -0.026 0.000 1.084 46 F HN -0.179 nan 8.300 nan 0.000 0.578 47 K N 1.482 121.944 120.400 0.103 0.000 3.148 47 K HA -0.165 4.155 4.320 0.000 0.000 0.267 47 K C -0.729 175.915 176.600 0.074 0.000 0.996 47 K CA 0.441 56.766 56.287 0.063 0.000 0.737 47 K CB -1.918 30.605 32.500 0.038 0.000 1.308 47 K HN 0.361 nan 8.250 nan 0.000 0.470 48 L N -0.279 120.996 121.223 0.086 0.000 2.279 48 L HA 0.416 4.756 4.340 0.000 0.000 0.262 48 L C 1.044 177.928 176.870 0.023 0.000 1.019 48 L CA -0.986 53.882 54.840 0.046 0.000 0.823 48 L CB 1.810 43.889 42.059 0.033 0.000 1.358 48 L HN 0.244 nan 8.230 nan 0.000 0.432 49 S N -0.741 114.960 115.700 0.001 0.000 2.603 49 S HA 0.172 4.642 4.470 0.000 0.000 0.268 49 S C 0.738 175.328 174.600 -0.017 0.000 1.317 49 S CA -0.547 57.649 58.200 -0.006 0.000 1.012 49 S CB 1.380 64.573 63.200 -0.010 0.000 0.926 49 S HN 0.666 nan 8.310 nan 0.000 0.539 50 K N 0.608 120.998 120.400 -0.017 0.000 2.113 50 K HA -0.130 4.190 4.320 0.000 0.000 0.208 50 K C 1.953 178.525 176.600 -0.046 0.000 1.047 50 K CA 1.948 58.218 56.287 -0.028 0.000 0.928 50 K CB -0.714 31.777 32.500 -0.015 0.000 0.716 50 K HN 0.796 nan 8.250 nan 0.000 0.446 51 T N -0.078 114.454 114.554 -0.037 0.000 2.777 51 T HA -0.099 4.251 4.350 0.000 0.000 0.266 51 T C 1.776 176.440 174.700 -0.060 0.000 1.040 51 T CA 1.699 63.772 62.100 -0.044 0.000 1.141 51 T CB -0.321 68.528 68.868 -0.031 0.000 0.868 51 T HN 0.294 nan 8.240 nan 0.000 0.444 52 T N 2.008 116.527 114.554 -0.057 0.000 2.708 52 T HA -0.088 4.262 4.350 0.000 0.000 0.266 52 T C 2.198 176.835 174.700 -0.104 0.000 1.037 52 T CA 1.001 63.059 62.100 -0.071 0.000 1.146 52 T CB -0.581 68.250 68.868 -0.061 0.000 0.865 52 T HN 0.132 nan 8.240 nan 0.000 0.435 53 V N 1.561 121.410 119.914 -0.108 0.000 2.287 53 V HA -0.194 3.926 4.120 0.000 0.000 0.248 53 V C 2.455 178.432 176.094 -0.195 0.000 1.053 53 V CA 1.793 64.002 62.300 -0.152 0.000 1.027 53 V CB -0.608 31.144 31.823 -0.118 0.000 0.646 53 V HN 0.564 nan 8.190 nan 0.000 0.447 54 E N -0.040 120.056 120.200 -0.174 0.000 2.204 54 E HA -0.203 4.147 4.350 0.000 0.000 0.195 54 E C 1.996 178.507 176.600 -0.148 0.000 0.990 54 E CA 1.253 57.537 56.400 -0.194 0.000 0.821 54 E CB -0.280 29.341 29.700 -0.132 0.000 0.750 54 E HN 0.701 nan 8.360 nan 0.000 0.477 55 N N -0.016 118.613 118.700 -0.117 0.000 2.244 55 N HA -0.081 4.659 4.740 0.000 0.000 0.183 55 N C 1.757 177.201 175.510 -0.110 0.000 1.016 55 N CA 0.727 53.720 53.050 -0.095 0.000 0.866 55 N CB 0.127 38.568 38.487 -0.078 0.000 0.980 55 N HN -0.029 nan 8.380 nan 0.000 0.430 56 S N 1.070 116.685 115.700 -0.140 0.000 2.357 56 S HA 0.022 4.492 4.470 0.000 0.000 0.221 56 S C 2.011 176.517 174.600 -0.156 0.000 1.031 56 S CA 0.599 58.708 58.200 -0.152 0.000 0.982 56 S CB -0.188 62.897 63.200 -0.192 0.000 0.853 56 S HN 0.223 nan 8.310 nan 0.000 0.458 57 L N 1.644 122.746 121.223 -0.202 0.000 2.042 57 L HA -0.165 4.175 4.340 0.000 0.000 0.210 57 L C 2.596 179.411 176.870 -0.092 0.000 1.076 57 L CA 1.396 56.110 54.840 -0.210 0.000 0.749 57 L CB -0.504 41.260 42.059 -0.491 0.000 0.893 57 L HN 0.308 nan 8.230 nan 0.000 0.432 58 K N 0.705 121.056 120.400 -0.082 0.000 2.103 58 K HA -0.272 4.048 4.320 0.000 0.000 0.207 58 K C 2.235 178.807 176.600 -0.047 0.000 1.048 58 K CA 1.730 57.992 56.287 -0.041 0.000 0.930 58 K CB 0.058 32.528 32.500 -0.048 0.000 0.716 58 K HN -0.028 nan 8.250 nan 0.000 0.444 59 K N 1.097 121.456 120.400 -0.069 0.000 2.057 59 K HA -0.048 4.272 4.320 0.000 0.000 0.206 59 K C 1.947 178.490 176.600 -0.095 0.000 1.050 59 K CA 1.272 57.515 56.287 -0.073 0.000 0.935 59 K CB -0.232 32.220 32.500 -0.080 0.000 0.715 59 K HN 0.205 nan 8.250 nan 0.000 0.439 60 L N 0.269 121.427 121.223 -0.108 0.000 2.201 60 L HA -0.084 4.256 4.340 0.000 0.000 0.212 60 L C 2.259 179.080 176.870 -0.083 0.000 1.105 60 L CA 0.860 55.622 54.840 -0.129 0.000 0.775 60 L CB -0.327 41.663 42.059 -0.114 0.000 0.913 60 L HN 0.166 nan 8.230 nan 0.000 0.440 61 I N 0.231 120.779 120.570 -0.036 0.000 2.233 61 I HA -0.259 3.911 4.170 0.000 0.000 0.243 61 I C 2.646 178.751 176.117 -0.020 0.000 1.093 61 I CA 1.437 62.735 61.300 -0.004 0.000 1.380 61 I CB -0.236 37.781 38.000 0.029 0.000 1.067 61 I HN 0.371 nan 8.210 nan 0.000 0.413 62 E N 0.823 121.006 120.200 -0.029 0.000 2.265 62 E HA -0.223 4.127 4.350 0.000 0.000 0.196 62 E C 1.901 178.485 176.600 -0.027 0.000 0.996 62 E CA 1.045 57.431 56.400 -0.022 0.000 0.832 62 E CB -0.120 29.567 29.700 -0.021 0.000 0.756 62 E HN 0.279 nan 8.360 nan 0.000 0.491 63 L N 0.333 121.517 121.223 -0.065 0.000 2.558 63 L HA 0.263 4.603 4.340 0.000 0.000 0.225 63 L C 1.571 178.407 176.870 -0.057 0.000 1.128 63 L CA 1.474 56.260 54.840 -0.090 0.000 0.868 63 L CB -0.136 41.758 42.059 -0.276 0.000 1.006 63 L HN 0.470 nan 8.230 nan 0.000 0.454 64 G N -1.001 107.775 108.800 -0.040 0.000 2.136 64 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 64 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 64 G C 1.044 175.931 174.900 -0.021 0.000 0.989 64 G CA 0.632 45.724 45.100 -0.014 0.000 0.682 64 G HN 0.386 nan 8.290 nan 0.000 0.522 65 L N -1.086 120.102 121.223 -0.059 0.000 2.354 65 L HA 0.319 4.659 4.340 0.000 0.000 0.212 65 L C 1.040 177.901 176.870 -0.015 0.000 1.091 65 L CA 0.510 55.318 54.840 -0.054 0.000 0.828 65 L CB 0.175 42.155 42.059 -0.132 0.000 0.973 65 L HN 0.173 nan 8.230 nan 0.000 0.461 66 V N -0.256 119.656 119.914 -0.002 0.000 2.914 66 V HA 0.423 4.543 4.120 0.000 0.000 0.314 66 V C -0.430 175.701 176.094 0.061 0.000 1.084 66 V CA -0.706 61.621 62.300 0.046 0.000 0.963 66 V CB 3.003 34.868 31.823 0.070 0.000 1.025 66 V HN -0.277 nan 8.190 nan 0.000 0.432 67 V N 3.625 123.585 119.914 0.077 0.000 2.448 67 V HA 0.545 4.665 4.120 0.000 0.000 0.295 67 V C -0.052 176.051 176.094 0.015 0.000 1.025 67 V CA -0.750 61.577 62.300 0.045 0.000 0.859 67 V CB 1.705 33.545 31.823 0.030 0.000 0.988 67 V HN 0.838 nan 8.190 nan 0.000 0.431 68 R N 2.582 123.047 120.500 -0.058 0.000 2.294 68 R HA 0.632 4.972 4.340 0.000 0.000 0.319 68 R C -0.930 175.300 176.300 -0.116 0.000 0.984 68 R CA -0.175 55.757 56.100 -0.280 0.000 0.861 68 R CB 1.312 31.430 30.300 -0.303 0.000 1.104 68 R HN 0.766 nan 8.270 nan 0.000 0.451 69 T N 4.789 119.290 114.554 -0.088 0.000 2.840 69 T HA 0.183 4.533 4.350 0.000 0.000 0.287 69 T C -0.818 173.923 174.700 0.068 0.000 0.991 69 T CA -0.629 61.484 62.100 0.022 0.000 0.964 69 T CB 1.246 70.124 68.868 0.017 0.000 0.954 69 T HN 0.458 nan 8.240 nan 0.000 0.438 70 K N 3.428 123.839 120.400 0.019 0.000 2.316 70 K HA 0.392 4.712 4.320 0.000 0.000 0.289 70 K C 0.490 177.007 176.600 -0.138 0.000 1.070 70 K CA -0.247 55.901 56.287 -0.230 0.000 0.928 70 K CB 0.321 32.666 32.500 -0.259 0.000 1.039 70 K HN 0.771 nan 8.250 nan 0.000 0.480 80 K N 0.413 120.750 120.400 -0.105 0.000 2.090 80 K HA 0.529 4.849 4.320 0.000 0.000 0.249 80 K C -0.786 175.699 176.600 -0.192 0.000 0.995 80 K CA -0.142 56.096 56.287 -0.083 0.000 0.914 80 K CB 1.171 33.705 32.500 0.056 0.000 1.057 80 K HN 0.128 nan 8.250 nan 0.000 0.462 81 Y N 0.796 121.048 120.300 -0.079 0.000 2.333 81 Y HA 0.219 4.769 4.550 0.000 0.000 0.324 81 Y C -0.928 174.835 175.900 -0.228 0.000 1.033 81 Y CA -0.826 57.197 58.100 -0.128 0.000 1.224 81 Y CB 1.264 39.671 38.460 -0.088 0.000 1.120 81 Y HN 0.436 nan 8.280 nan 0.000 0.457 82 Y N 2.341 122.627 120.300 -0.024 0.000 2.419 82 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 82 Y C -0.899 174.875 175.900 -0.210 0.000 1.162 82 Y CA -0.799 57.305 58.100 0.006 0.000 1.174 82 Y CB 1.291 39.764 38.460 0.022 0.000 1.228 82 Y HN 0.398 nan 8.280 nan 0.000 0.473 83 Y N 0.393 120.816 120.300 0.205 0.000 2.446 83 Y HA 0.624 5.174 4.550 0.000 0.000 0.345 83 Y C -0.222 175.750 175.900 0.120 0.000 0.984 83 Y CA -0.987 57.186 58.100 0.121 0.000 1.058 83 Y CB 2.213 40.706 38.460 0.055 0.000 1.220 83 Y HN 0.531 nan 8.280 nan 0.000 0.455 84 S N 1.663 117.488 115.700 0.207 0.000 2.607 84 S HA 0.656 5.126 4.470 0.000 0.000 0.273 84 S C -1.326 173.334 174.600 0.100 0.000 1.148 84 S CA -1.004 57.280 58.200 0.139 0.000 0.833 84 S CB 1.429 64.686 63.200 0.095 0.000 1.130 84 S HN 0.403 nan 8.310 nan 0.000 0.470 85 I N 2.338 122.952 120.570 0.074 0.000 2.634 85 I HA 0.202 4.372 4.170 0.000 0.000 0.284 85 I C 0.915 177.056 176.117 0.040 0.000 1.124 85 I CA 0.083 61.414 61.300 0.052 0.000 1.417 85 I CB 0.864 38.891 38.000 0.044 0.000 1.396 85 I HN 0.749 nan 8.210 nan 0.000 0.571 86 S N 3.789 119.508 115.700 0.031 0.000 2.568 86 S HA -0.001 4.469 4.470 0.000 0.000 0.282 86 S C 1.421 176.036 174.600 0.024 0.000 1.338 86 S CA -0.320 57.896 58.200 0.025 0.000 1.045 86 S CB 0.880 64.092 63.200 0.020 0.000 0.873 86 S HN 0.704 nan 8.310 nan 0.000 0.516 87 S N 1.867 117.580 115.700 0.021 0.000 2.383 87 S HA -0.160 4.310 4.470 0.000 0.000 0.229 87 S C 1.277 175.889 174.600 0.020 0.000 1.030 87 S CA 1.571 59.782 58.200 0.018 0.000 1.002 87 S CB -0.472 62.736 63.200 0.014 0.000 0.829 87 S HN 0.886 nan 8.310 nan 0.000 0.467 88 N N 0.239 118.952 118.700 0.021 0.000 2.453 88 N HA 0.236 4.976 4.740 0.000 0.000 0.270 88 N C 1.170 176.697 175.510 0.029 0.000 1.195 88 N CA -0.135 52.929 53.050 0.023 0.000 0.902 88 N CB 0.014 38.514 38.487 0.022 0.000 1.186 88 N HN 0.331 nan 8.380 nan 0.000 0.510 89 I N 0.317 120.905 120.570 0.030 0.000 2.208 89 I HA -0.263 3.907 4.170 0.000 0.000 0.245 89 I C 1.675 177.819 176.117 0.045 0.000 1.097 89 I CA 1.256 62.578 61.300 0.036 0.000 1.363 89 I CB 0.163 38.182 38.000 0.032 0.000 1.051 89 I HN 0.375 nan 8.210 nan 0.000 0.413 90 L N 0.264 121.509 121.223 0.037 0.000 2.141 90 L HA -0.168 4.172 4.340 0.000 0.000 0.209 90 L C 2.410 179.302 176.870 0.036 0.000 1.094 90 L CA 0.934 55.796 54.840 0.037 0.000 0.763 90 L CB -0.542 41.534 42.059 0.029 0.000 0.908 90 L HN 0.267 nan 8.230 nan 0.000 0.437 91 E N -0.088 120.132 120.200 0.034 0.000 2.230 91 E HA -0.144 4.206 4.350 0.000 0.000 0.192 91 E C 1.982 178.605 176.600 0.039 0.000 0.987 91 E CA 0.612 57.030 56.400 0.030 0.000 0.841 91 E CB 0.252 29.966 29.700 0.024 0.000 0.783 91 E HN 0.342 nan 8.360 nan 0.000 0.481 92 K N 0.628 121.059 120.400 0.050 0.000 2.062 92 K HA 0.001 4.321 4.320 0.000 0.000 0.205 92 K C 2.150 178.810 176.600 0.100 0.000 1.051 92 K CA 0.758 57.087 56.287 0.070 0.000 0.941 92 K CB -0.043 32.499 32.500 0.071 0.000 0.719 92 K HN -0.001 nan 8.250 nan 0.000 0.440 93 I N 0.823 121.460 120.570 0.111 0.000 2.252 93 I HA -0.260 3.910 4.170 0.000 0.000 0.245 93 I C 2.679 178.830 176.117 0.056 0.000 1.102 93 I CA 1.065 62.447 61.300 0.137 0.000 1.385 93 I CB -0.259 37.824 38.000 0.137 0.000 1.064 93 I HN 0.261 nan 8.210 nan 0.000 0.414 94 R N 1.326 121.850 120.500 0.040 0.000 2.083 94 R HA -0.210 4.130 4.340 0.000 0.000 0.237 94 R C 2.055 178.358 176.300 0.004 0.000 1.137 94 R CA 2.077 58.187 56.100 0.017 0.000 0.951 94 R CB -0.249 30.062 30.300 0.017 0.000 0.851 94 R HN 0.339 nan 8.270 nan 0.000 0.434 95 N N 0.755 119.463 118.700 0.013 0.000 2.188 95 N HA -0.130 4.610 4.740 0.000 0.000 0.184 95 N C 1.110 176.612 175.510 -0.013 0.000 1.018 95 N CA 1.396 54.449 53.050 0.004 0.000 0.858 95 N CB -0.311 38.185 38.487 0.015 0.000 0.989 95 N HN 0.335 nan 8.380 nan 0.000 0.426 96 D N 0.899 121.291 120.400 -0.013 0.000 2.144 96 D HA -0.042 4.598 4.640 0.000 0.000 0.200 96 D C 2.158 178.366 176.300 -0.154 0.000 0.978 96 D CA 0.411 54.363 54.000 -0.080 0.000 0.833 96 D CB -0.137 40.609 40.800 -0.090 0.000 0.961 96 D HN 0.244 nan 8.370 nan 0.000 0.470 97 L N 0.211 121.358 121.223 -0.127 0.000 2.072 97 L HA -0.080 4.260 4.340 0.000 0.000 0.205 97 L C 2.546 179.369 176.870 -0.078 0.000 1.079 97 L CA 0.483 55.250 54.840 -0.121 0.000 0.752 97 L CB -0.300 41.712 42.059 -0.079 0.000 0.906 97 L HN 0.032 nan 8.230 nan 0.000 0.436 98 L N -0.064 121.128 121.223 -0.051 0.000 2.042 98 L HA -0.234 4.106 4.340 0.000 0.000 0.210 98 L C 2.309 179.156 176.870 -0.039 0.000 1.076 98 L CA 1.131 55.950 54.840 -0.035 0.000 0.749 98 L CB -0.599 41.447 42.059 -0.021 0.000 0.893 98 L HN 0.404 nan 8.230 nan 0.000 0.432 99 N N -0.860 117.813 118.700 -0.046 0.000 2.270 99 N HA -0.166 4.574 4.740 0.000 0.000 0.181 99 N C 1.865 177.343 175.510 -0.054 0.000 1.016 99 N CA 1.276 54.301 53.050 -0.042 0.000 0.870 99 N CB -0.693 37.772 38.487 -0.037 0.000 0.979 99 N HN 0.363 nan 8.380 nan 0.000 0.431 100 c N 1.123 119.675 118.600 -0.081 0.000 2.453 100 c HA 0.118 4.688 4.570 0.000 0.000 0.277 100 c C 2.794 176.849 174.090 -0.059 0.000 1.262 100 c CA 1.110 57.387 56.329 -0.086 0.000 1.718 100 c CB -1.154 41.277 42.510 -0.130 0.000 2.031 100 c HN 0.469 nan 8.230 nan 0.000 0.480 101 A N 0.059 122.847 122.820 -0.053 0.000 1.933 101 A HA -0.168 4.152 4.320 0.000 0.000 0.218 101 A C 2.097 179.664 177.584 -0.029 0.000 1.175 101 A CA 2.218 54.232 52.037 -0.037 0.000 0.628 101 A CB -0.606 18.375 19.000 -0.033 0.000 0.814 101 A HN 0.631 nan 8.150 nan 0.000 0.444 102 K N 0.273 120.656 120.400 -0.029 0.000 2.057 102 K HA -0.033 4.287 4.320 0.000 0.000 0.206 102 K C 1.228 177.816 176.600 -0.020 0.000 1.050 102 K CA 0.723 56.998 56.287 -0.021 0.000 0.935 102 K CB -0.201 32.288 32.500 -0.019 0.000 0.715 102 K HN 0.520 nan 8.250 nan 0.000 0.439 106 L N 1.709 122.925 121.223 -0.011 0.000 2.465 106 L HA 0.186 4.526 4.340 0.000 0.000 0.224 106 L C 2.160 179.025 176.870 -0.008 0.000 1.145 106 L CA 1.827 56.661 54.840 -0.009 0.000 0.834 106 L CB -0.354 41.700 42.059 -0.009 0.000 0.944 106 L HN 0.348 nan 8.230 nan 0.000 0.451 107 A N -1.286 121.529 122.820 -0.010 0.000 2.178 107 A HA 0.295 4.615 4.320 0.000 0.000 0.211 107 A C 2.238 179.817 177.584 -0.008 0.000 1.157 107 A CA 0.810 52.842 52.037 -0.009 0.000 0.780 107 A CB -0.321 18.673 19.000 -0.010 0.000 0.828 107 A HN 0.261 nan 8.150 nan 0.000 0.476 108 A N -0.519 122.296 122.820 -0.008 0.000 2.251 108 A HA 0.283 4.603 4.320 0.000 0.000 0.209 108 A C 1.293 178.873 177.584 -0.006 0.000 1.187 108 A CA 0.770 52.803 52.037 -0.007 0.000 0.823 108 A CB -0.585 18.411 19.000 -0.007 0.000 0.846 108 A HN 0.339 nan 8.150 nan 0.000 0.486 109 T N 0.000 114.551 114.554 -0.006 0.000 3.816 109 T HA 0.000 4.350 4.350 0.000 0.000 0.228 109 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 109 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658