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 3eqy_1_A DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDAAAQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLVT 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.523 175.510 0.023 0.000 1.280 25 N CA 0.000 53.057 53.050 0.012 0.000 0.885 25 N CB 0.000 38.493 38.487 0.009 0.000 1.341 26 Q N 0.665 120.475 119.800 0.017 0.000 2.248 26 Q HA 0.679 5.024 4.340 0.007 0.000 0.263 26 Q C -0.162 175.858 176.000 0.033 0.000 1.007 26 Q CA -1.047 54.773 55.803 0.028 0.000 0.877 26 Q CB 2.524 31.259 28.738 -0.006 0.000 1.315 26 Q HN 0.480 nan 8.270 nan 0.000 0.454 27 V N -1.440 118.512 119.914 0.064 0.000 3.046 27 V HA 0.681 4.805 4.120 0.007 0.000 0.316 27 V C -0.847 175.298 176.094 0.084 0.000 1.104 27 V CA -1.155 61.183 62.300 0.064 0.000 1.006 27 V CB 1.957 33.822 31.823 0.070 0.000 1.058 27 V HN 0.777 nan 8.190 nan 0.000 0.440 28 R N 2.507 123.045 120.500 0.063 0.000 2.288 28 R HA 0.565 4.909 4.340 0.007 0.000 0.326 28 R C -2.848 173.496 176.300 0.072 0.000 0.959 28 R CA -1.908 54.233 56.100 0.068 0.000 0.834 28 R CB 1.814 32.131 30.300 0.029 0.000 1.157 28 R HN 0.599 nan 8.270 nan 0.000 0.470 29 P HA 0.027 nan 4.420 nan 0.000 0.271 29 P C -0.859 176.449 177.300 0.013 0.000 1.216 29 P CA -0.039 63.086 63.100 0.042 0.000 0.771 29 P CB 0.685 32.398 31.700 0.021 0.000 0.864 30 K N 2.109 122.505 120.400 -0.007 0.000 2.219 30 K HA 0.141 4.465 4.320 0.007 0.000 0.258 30 K C 1.544 178.127 176.600 -0.028 0.000 1.008 30 K CA -0.420 55.859 56.287 -0.013 0.000 0.928 30 K CB 0.243 32.733 32.500 -0.015 0.000 0.983 30 K HN 0.391 nan 8.250 nan 0.000 0.484 31 L N 1.647 122.859 121.223 -0.018 0.000 2.051 31 L HA -0.212 4.132 4.340 0.007 0.000 0.214 31 L C -0.795 176.051 176.870 -0.040 0.000 1.076 31 L CA 1.661 56.489 54.840 -0.020 0.000 0.758 31 L CB -1.323 40.735 42.059 -0.002 0.000 0.890 31 L HN 0.556 nan 8.230 nan 0.000 0.433 32 P HA -0.158 nan 4.420 nan 0.000 0.217 32 P C 1.717 178.961 177.300 -0.093 0.000 1.151 32 P CA 0.986 64.053 63.100 -0.054 0.000 0.828 32 P CB 0.089 31.762 31.700 -0.045 0.000 0.788 33 L N -0.928 120.233 121.223 -0.103 0.000 2.131 33 L HA -0.008 4.336 4.340 0.007 0.000 0.206 33 L C 2.090 178.847 176.870 -0.189 0.000 1.087 33 L CA 1.423 56.175 54.840 -0.146 0.000 0.767 33 L CB -1.506 40.481 42.059 -0.119 0.000 0.917 33 L HN -0.167 nan 8.230 nan 0.000 0.441 34 L N -0.019 121.099 121.223 -0.174 0.000 2.079 34 L HA -0.230 4.114 4.340 0.007 0.000 0.210 34 L C 2.521 179.177 176.870 -0.357 0.000 1.081 34 L CA 2.049 56.712 54.840 -0.294 0.000 0.752 34 L CB -0.752 41.181 42.059 -0.209 0.000 0.896 34 L HN 0.305 nan 8.230 nan 0.000 0.433 35 K N -0.064 120.239 120.400 -0.161 0.000 2.057 35 K HA -0.133 4.191 4.320 0.007 0.000 0.207 35 K C 1.925 178.488 176.600 -0.061 0.000 1.049 35 K CA 1.901 58.160 56.287 -0.047 0.000 0.931 35 K CB -0.422 32.074 32.500 -0.006 0.000 0.714 35 K HN 0.471 nan 8.250 nan 0.000 0.440 36 I N 0.385 120.854 120.570 -0.168 0.000 2.179 36 I HA -0.290 3.884 4.170 0.007 0.000 0.242 36 I C 1.999 178.004 176.117 -0.186 0.000 1.088 36 I CA 1.152 62.276 61.300 -0.294 0.000 1.357 36 I CB -0.241 37.443 38.000 -0.527 0.000 1.051 36 I HN 0.119 nan 8.210 nan 0.000 0.409 37 L N -0.431 120.647 121.223 -0.241 0.000 2.046 37 L HA -0.239 4.105 4.340 0.007 0.000 0.208 37 L C 2.517 179.293 176.870 -0.157 0.000 1.077 37 L CA 1.608 56.299 54.840 -0.248 0.000 0.747 37 L CB -1.117 40.650 42.059 -0.487 0.000 0.896 37 L HN 0.340 nan 8.230 nan 0.000 0.432 38 H N -0.305 118.691 119.070 -0.122 0.000 2.387 38 H HA -0.112 4.448 4.556 0.008 0.000 0.299 38 H C 2.333 177.657 175.328 -0.007 0.000 1.090 38 H CA 0.692 56.699 56.048 -0.070 0.000 1.332 38 H CB 0.103 29.852 29.762 -0.021 0.000 1.386 38 H HN 0.399 nan 8.280 nan 0.000 0.516 39 A N 0.833 123.757 122.820 0.174 0.000 2.067 39 A HA 0.004 4.328 4.320 0.007 0.000 0.219 39 A C 2.225 179.923 177.584 0.190 0.000 1.158 39 A CA 1.221 53.374 52.037 0.193 0.000 0.661 39 A CB -0.350 18.827 19.000 0.295 0.000 0.801 39 A HN 0.443 nan 8.150 nan 0.000 0.452 40 A N -2.043 120.897 122.820 0.201 0.000 2.345 40 A HA 0.462 4.787 4.320 0.007 0.000 0.225 40 A C 1.548 179.240 177.584 0.180 0.000 1.243 40 A CA 0.997 53.155 52.037 0.200 0.000 0.875 40 A CB -0.694 18.464 19.000 0.263 0.000 0.929 40 A HN 1.748 nan 8.150 nan 0.000 0.502 41 G N -1.815 107.042 108.800 0.095 0.000 2.179 41 G HA2 0.114 4.078 3.960 0.007 0.000 0.220 41 G HA3 0.114 4.078 3.960 0.007 0.000 0.220 41 G C 0.496 175.348 174.900 -0.080 0.000 0.990 41 G CA 0.088 45.233 45.100 0.075 0.000 0.646 41 G HN 1.560 nan 8.290 nan 0.000 0.517 42 A N -0.074 122.495 122.820 -0.418 0.000 2.445 42 A HA 0.626 4.950 4.320 0.007 0.000 0.242 42 A C 0.461 178.047 177.584 0.003 0.000 1.075 42 A CA 0.614 52.204 52.037 -0.744 0.000 0.777 42 A CB 0.291 18.638 19.000 -1.089 0.000 1.013 42 A HN 0.538 nan 8.150 nan 0.000 0.493 43 Q N 0.248 120.130 119.800 0.136 0.000 2.365 43 Q HA 0.575 4.920 4.340 0.007 0.000 0.269 43 Q C 0.288 176.423 176.000 0.225 0.000 1.061 43 Q CA -0.003 55.882 55.803 0.137 0.000 0.816 43 Q CB 2.118 30.888 28.738 0.053 0.000 1.325 43 Q HN 1.765 nan 8.270 nan 0.000 0.446 44 G N 1.625 110.525 108.800 0.167 0.000 2.698 44 G HA2 -0.234 3.730 3.960 0.007 0.000 0.225 44 G HA3 -0.234 3.730 3.960 0.007 0.000 0.225 44 G C -0.274 174.726 174.900 0.166 0.000 1.345 44 G CA -0.292 44.843 45.100 0.058 0.000 0.871 44 G HN 0.621 nan 8.290 nan 0.000 0.540 45 E N -0.620 119.519 120.200 -0.101 0.000 2.539 45 E HA 0.353 4.707 4.350 0.007 0.000 0.215 45 E C 0.772 177.247 176.600 -0.209 0.000 0.965 45 E CA 0.310 56.697 56.400 -0.022 0.000 1.019 45 E CB 0.471 30.182 29.700 0.018 0.000 1.059 45 E HN 0.406 nan 8.360 nan 0.000 0.496 46 M N 0.457 119.681 119.600 -0.627 0.000 2.395 46 M HA 0.483 4.968 4.480 0.007 0.000 0.307 46 M C -1.190 174.585 176.300 -0.876 0.000 1.091 46 M CA -0.455 54.557 55.300 -0.481 0.000 0.919 46 M CB 1.278 33.727 32.600 -0.251 0.000 1.662 46 M HN -0.154 nan 8.290 nan 0.000 0.440 47 F N -0.459 119.516 119.950 0.041 0.000 2.631 47 F HA 0.475 5.007 4.527 0.008 0.000 0.308 47 F C 0.670 176.503 175.800 0.055 0.000 1.097 47 F CA -0.826 57.216 58.000 0.070 0.000 0.952 47 F CB 1.560 40.620 39.000 0.101 0.000 1.307 47 F HN 0.633 nan 8.300 nan 0.000 0.450 48 T N -1.524 113.178 114.554 0.246 0.000 2.813 48 T HA 0.252 4.606 4.350 0.007 0.000 0.297 48 T C 1.040 175.839 174.700 0.165 0.000 1.036 48 T CA -0.652 61.542 62.100 0.156 0.000 1.044 48 T CB 1.030 69.963 68.868 0.109 0.000 0.993 48 T HN 0.381 nan 8.240 nan 0.000 0.535 49 V N 1.871 121.845 119.914 0.100 0.000 2.407 49 V HA -0.151 3.973 4.120 0.007 0.000 0.248 49 V C 2.829 178.967 176.094 0.074 0.000 1.055 49 V CA 1.796 64.142 62.300 0.078 0.000 1.049 49 V CB -0.856 30.991 31.823 0.040 0.000 0.662 49 V HN 0.894 nan 8.190 nan 0.000 0.455 50 K N -0.163 120.277 120.400 0.067 0.000 2.097 50 K HA -0.221 4.103 4.320 0.007 0.000 0.206 50 K C 2.162 178.807 176.600 0.074 0.000 1.049 50 K CA 1.770 58.090 56.287 0.055 0.000 0.933 50 K CB -0.166 32.354 32.500 0.033 0.000 0.717 50 K HN 0.578 nan 8.250 nan 0.000 0.442 51 E N 0.283 120.555 120.200 0.120 0.000 2.072 51 E HA -0.140 4.214 4.350 0.007 0.000 0.191 51 E C 2.019 178.722 176.600 0.171 0.000 0.985 51 E CA 0.946 57.449 56.400 0.172 0.000 0.801 51 E CB 0.048 29.970 29.700 0.370 0.000 0.750 51 E HN 0.010 nan 8.360 nan 0.000 0.452 52 V N 1.262 121.248 119.914 0.120 0.000 2.287 52 V HA -0.306 3.818 4.120 0.007 0.000 0.248 52 V C 2.280 178.387 176.094 0.022 0.000 1.053 52 V CA 1.510 63.816 62.300 0.011 0.000 1.027 52 V CB -0.360 31.472 31.823 0.014 0.000 0.646 52 V HN 0.357 nan 8.190 nan 0.000 0.447 53 M N -0.550 119.075 119.600 0.042 0.000 2.159 53 M HA -0.151 4.333 4.480 0.007 0.000 0.263 53 M C 2.209 178.520 176.300 0.017 0.000 1.063 53 M CA 2.057 57.377 55.300 0.034 0.000 1.110 53 M CB -1.597 31.032 32.600 0.049 0.000 1.374 53 M HN 0.595 nan 8.290 nan 0.000 0.411 54 H N 0.024 119.037 119.070 -0.096 0.000 2.290 54 H HA -0.208 4.353 4.556 0.008 0.000 0.298 54 H C 1.697 176.896 175.328 -0.215 0.000 1.087 54 H CA 2.306 58.234 56.048 -0.200 0.000 1.291 54 H CB -0.319 29.230 29.762 -0.355 0.000 1.369 54 H HN 0.287 nan 8.280 nan 0.000 0.492 55 Y N -0.694 119.509 120.300 -0.162 0.000 2.314 55 Y HA -0.068 4.485 4.550 0.006 0.000 0.293 55 Y C 2.431 178.246 175.900 -0.143 0.000 1.129 55 Y CA 0.965 58.931 58.100 -0.223 0.000 1.201 55 Y CB -0.466 37.883 38.460 -0.185 0.000 0.999 55 Y HN 0.292 nan 8.280 nan 0.000 0.541 56 L N -0.185 121.049 121.223 0.018 0.000 2.093 56 L HA 0.006 4.350 4.340 0.007 0.000 0.208 56 L C 2.358 179.272 176.870 0.072 0.000 1.085 56 L CA 2.085 56.933 54.840 0.014 0.000 0.755 56 L CB -1.168 40.873 42.059 -0.029 0.000 0.904 56 L HN 0.164 nan 8.230 nan 0.000 0.435 57 G N -1.311 107.495 108.800 0.010 0.000 2.418 57 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 57 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 57 G C 1.423 176.328 174.900 0.009 0.000 1.158 57 G CA 0.510 45.618 45.100 0.015 0.000 0.771 57 G HN 0.418 nan 8.290 nan 0.000 0.545 58 Q N -0.579 119.170 119.800 -0.086 0.000 2.167 58 Q HA -0.068 4.276 4.340 0.007 0.000 0.202 58 Q C 2.086 178.136 176.000 0.082 0.000 0.970 58 Q CA 0.841 56.610 55.803 -0.057 0.000 0.855 58 Q CB -0.485 28.152 28.738 -0.169 0.000 0.911 58 Q HN 0.714 nan 8.270 nan 0.000 0.438 59 Y N 1.035 121.338 120.300 0.005 0.000 2.128 59 Y HA -0.235 4.319 4.550 0.007 0.000 0.284 59 Y C 2.047 177.978 175.900 0.052 0.000 1.154 59 Y CA 1.571 59.691 58.100 0.033 0.000 1.149 59 Y CB -0.223 38.256 38.460 0.032 0.000 0.976 59 Y HN 0.009 nan 8.280 nan 0.000 0.505 60 I N -0.155 120.574 120.570 0.265 0.000 2.315 60 I HA -0.323 3.851 4.170 0.007 0.000 0.248 60 I C 2.580 178.783 176.117 0.142 0.000 1.117 60 I CA 1.782 63.199 61.300 0.195 0.000 1.404 60 I CB -0.302 37.848 38.000 0.251 0.000 1.071 60 I HN 0.435 nan 8.210 nan 0.000 0.419 61 M N 1.005 120.696 119.600 0.153 0.000 2.123 61 M HA -0.137 4.348 4.480 0.007 0.000 0.263 61 M C 2.333 178.682 176.300 0.081 0.000 1.069 61 M CA 2.150 57.575 55.300 0.208 0.000 1.133 61 M CB -0.204 32.480 32.600 0.140 0.000 1.356 61 M HN 0.122 nan 8.290 nan 0.000 0.415 62 V N -1.304 118.618 119.914 0.013 0.000 2.490 62 V HA -0.164 3.960 4.120 0.007 0.000 0.250 62 V C 1.731 177.771 176.094 -0.090 0.000 1.061 62 V CA 1.967 64.251 62.300 -0.028 0.000 1.064 62 V CB -1.259 30.551 31.823 -0.023 0.000 0.670 62 V HN 0.555 nan 8.190 nan 0.000 0.461 63 K N -0.465 119.837 120.400 -0.163 0.000 2.444 63 K HA 0.130 4.454 4.320 0.007 0.000 0.193 63 K C 0.197 176.698 176.600 -0.165 0.000 1.024 63 K CA 0.081 56.242 56.287 -0.210 0.000 1.077 63 K CB -0.015 32.251 32.500 -0.390 0.000 0.833 63 K HN 0.460 nan 8.250 nan 0.000 0.517 64 Q N 0.274 119.982 119.800 -0.154 0.000 2.452 64 Q HA -0.202 4.142 4.340 0.007 0.000 0.318 64 Q C 0.511 176.345 176.000 -0.278 0.000 1.386 64 Q CA 0.634 56.273 55.803 -0.274 0.000 0.872 64 Q CB -2.037 26.553 28.738 -0.245 0.000 1.151 64 Q HN 0.449 nan 8.270 nan 0.000 0.417 65 L N -0.964 120.159 121.223 -0.168 0.000 2.375 65 L HA 0.003 4.347 4.340 0.007 0.000 0.215 65 L C 1.168 178.001 176.870 -0.062 0.000 1.108 65 L CA 0.307 55.099 54.840 -0.080 0.000 0.830 65 L CB -0.203 41.854 42.059 -0.003 0.000 0.959 65 L HN 0.385 nan 8.230 nan 0.000 0.457 66 Y N -0.865 119.402 120.300 -0.055 0.000 2.379 66 Y HA 0.255 4.809 4.550 0.006 0.000 0.337 66 Y C 0.239 176.130 175.900 -0.014 0.000 1.238 66 Y CA -1.605 56.448 58.100 -0.078 0.000 1.405 66 Y CB -0.045 38.367 38.460 -0.080 0.000 1.310 66 Y HN -0.124 nan 8.280 nan 0.000 0.569 67 D N 2.326 122.807 120.400 0.136 0.000 2.358 67 D HA 0.132 4.776 4.640 0.007 0.000 0.258 67 D C 0.861 177.241 176.300 0.134 0.000 1.223 67 D CA 0.515 54.572 54.000 0.095 0.000 0.886 67 D CB 1.455 42.342 40.800 0.144 0.000 1.120 67 D HN 0.856 nan 8.370 nan 0.000 0.482 68 A N 3.861 126.700 122.820 0.032 0.000 2.024 68 A HA -0.077 4.247 4.320 0.007 0.000 0.220 68 A C 1.845 179.488 177.584 0.097 0.000 1.164 68 A CA 1.791 53.892 52.037 0.108 0.000 0.643 68 A CB -0.126 18.881 19.000 0.013 0.000 0.806 68 A HN 0.608 nan 8.150 nan 0.000 0.451 69 A N -1.965 120.887 122.820 0.052 0.000 2.267 69 A HA 0.631 4.955 4.320 0.007 0.000 0.213 69 A C 0.949 178.559 177.584 0.043 0.000 1.192 69 A CA 0.884 52.945 52.037 0.040 0.000 0.851 69 A CB -0.098 18.911 19.000 0.016 0.000 0.881 69 A HN 1.344 nan 8.150 nan 0.000 0.494 70 A N -0.175 122.667 122.820 0.036 0.000 3.124 70 A HA 0.452 4.776 4.320 0.007 0.000 0.295 70 A C 0.184 177.703 177.584 -0.107 0.000 1.199 70 A CA -0.325 51.702 52.037 -0.016 0.000 0.845 70 A CB -0.039 18.923 19.000 -0.063 0.000 1.381 70 A HN 0.230 nan 8.150 nan 0.000 0.537 71 Q N 0.055 119.862 119.800 0.012 0.000 2.482 71 Q HA -0.097 4.247 4.340 0.007 0.000 0.209 71 Q C 1.189 177.165 176.000 -0.039 0.000 0.961 71 Q CA 1.415 57.235 55.803 0.029 0.000 0.945 71 Q CB -0.133 28.594 28.738 -0.018 0.000 1.012 71 Q HN 1.101 nan 8.270 nan 0.000 0.515 72 H N -2.304 116.749 119.070 -0.028 0.000 2.548 72 H HA 0.154 4.713 4.556 0.006 0.000 0.268 72 H C 0.428 175.685 175.328 -0.117 0.000 0.975 72 H CA -0.066 55.946 56.048 -0.060 0.000 1.195 72 H CB 0.165 29.902 29.762 -0.042 0.000 1.397 72 H HN -0.038 nan 8.280 nan 0.000 0.572 73 M N 2.109 121.330 119.600 -0.631 0.000 2.180 73 M HA 0.262 4.746 4.480 0.007 0.000 0.358 73 M C -0.864 175.111 176.300 -0.541 0.000 1.233 73 M CA -0.643 54.307 55.300 -0.583 0.000 1.114 73 M CB 1.846 34.138 32.600 -0.513 0.000 1.594 73 M HN 0.043 nan 8.290 nan 0.000 0.467 74 V N 5.176 124.575 119.914 -0.857 0.000 2.409 74 V HA 0.311 4.435 4.120 0.007 0.000 0.291 74 V C -1.160 174.401 176.094 -0.889 0.000 1.020 74 V CA -0.666 61.151 62.300 -0.804 0.000 0.848 74 V CB 1.258 32.374 31.823 -1.178 0.000 0.990 74 V HN 0.620 nan 8.190 nan 0.000 0.430 75 Y N 3.602 123.767 120.300 -0.224 0.000 2.595 75 Y HA 0.285 4.838 4.550 0.005 0.000 0.336 75 Y C 1.362 177.224 175.900 -0.063 0.000 0.996 75 Y CA -0.778 57.245 58.100 -0.129 0.000 1.260 75 Y CB 0.864 39.260 38.460 -0.106 0.000 1.108 75 Y HN 0.859 nan 8.280 nan 0.000 0.509 76 C N -0.867 118.471 119.300 0.063 0.000 2.590 76 C HA 0.558 5.023 4.460 0.007 0.000 0.272 76 C C 1.790 176.854 174.990 0.123 0.000 1.338 76 C CA 0.035 59.132 59.018 0.130 0.000 1.746 76 C CB -0.942 26.936 27.740 0.230 0.000 2.020 76 C HN 1.091 nan 8.230 nan 0.000 0.531 77 G N 1.328 110.200 108.800 0.119 0.000 2.611 77 G HA2 -0.048 3.916 3.960 0.007 0.000 0.301 77 G HA3 -0.048 3.916 3.960 0.007 0.000 0.301 77 G C 0.743 175.694 174.900 0.086 0.000 1.233 77 G CA 0.513 45.670 45.100 0.095 0.000 0.993 77 G HN 1.330 nan 8.290 nan 0.000 0.553 78 G N 0.877 109.718 108.800 0.068 0.000 3.371 78 G HA2 0.438 4.402 3.960 0.007 0.000 0.248 78 G HA3 0.438 4.402 3.960 0.007 0.000 0.248 78 G C 0.436 175.378 174.900 0.071 0.000 1.161 78 G CA 1.223 46.360 45.100 0.061 0.000 0.796 78 G HN 1.133 nan 8.290 nan 0.000 0.539 79 D N -0.163 120.295 120.400 0.096 0.000 2.414 79 D HA 0.070 4.715 4.640 0.007 0.000 0.251 79 D C 1.789 178.168 176.300 0.132 0.000 1.252 79 D CA -0.782 53.294 54.000 0.125 0.000 0.999 79 D CB 0.371 41.269 40.800 0.163 0.000 1.093 79 D HN -0.011 nan 8.370 nan 0.000 0.515 80 L N -1.079 120.239 121.223 0.159 0.000 2.043 80 L HA -0.172 4.172 4.340 0.007 0.000 0.212 80 L C 2.374 179.258 176.870 0.022 0.000 1.075 80 L CA 0.978 55.864 54.840 0.077 0.000 0.752 80 L CB -0.589 41.502 42.059 0.052 0.000 0.891 80 L HN 0.378 nan 8.230 nan 0.000 0.432 81 L N 0.129 121.383 121.223 0.052 0.000 2.056 81 L HA -0.025 4.320 4.340 0.007 0.000 0.207 81 L C 2.340 179.245 176.870 0.059 0.000 1.078 81 L CA 2.068 56.905 54.840 -0.004 0.000 0.749 81 L CB -1.069 41.038 42.059 0.080 0.000 0.901 81 L HN 0.104 nan 8.230 nan 0.000 0.433 82 G N -1.143 107.729 108.800 0.121 0.000 2.408 82 G HA2 -0.198 3.767 3.960 0.007 0.000 0.217 82 G HA3 -0.198 3.767 3.960 0.007 0.000 0.217 82 G C 1.404 176.338 174.900 0.057 0.000 1.150 82 G CA 0.524 45.688 45.100 0.107 0.000 0.776 82 G HN 0.410 nan 8.290 nan 0.000 0.542 83 E N 0.149 120.376 120.200 0.046 0.000 2.077 83 E HA -0.101 4.253 4.350 0.007 0.000 0.193 83 E C 2.476 179.078 176.600 0.002 0.000 0.989 83 E CA 0.630 57.045 56.400 0.024 0.000 0.800 83 E CB -0.437 29.276 29.700 0.023 0.000 0.746 83 E HN 0.410 nan 8.360 nan 0.000 0.452 84 L N 0.648 121.861 121.223 -0.016 0.000 2.046 84 L HA -0.111 4.233 4.340 0.007 0.000 0.208 84 L C 2.179 179.022 176.870 -0.046 0.000 1.077 84 L CA 1.392 56.208 54.840 -0.041 0.000 0.747 84 L CB -0.304 41.712 42.059 -0.072 0.000 0.896 84 L HN 0.039 nan 8.230 nan 0.000 0.432 85 L N -0.519 120.676 121.223 -0.046 0.000 2.418 85 L HA 0.181 4.525 4.340 0.007 0.000 0.218 85 L C 1.532 178.388 176.870 -0.023 0.000 1.125 85 L CA 0.560 55.364 54.840 -0.060 0.000 0.835 85 L CB -0.801 41.204 42.059 -0.089 0.000 0.953 85 L HN 0.525 nan 8.230 nan 0.000 0.454 86 G N 1.230 110.030 108.800 -0.001 0.000 2.221 86 G HA2 -0.293 3.671 3.960 0.007 0.000 0.265 86 G HA3 -0.293 3.671 3.960 0.007 0.000 0.265 86 G C 0.105 175.021 174.900 0.026 0.000 1.041 86 G CA 0.220 45.327 45.100 0.011 0.000 0.807 86 G HN 0.437 nan 8.290 nan 0.000 0.502 87 R N -1.620 118.907 120.500 0.045 0.000 2.668 87 R HA 0.418 4.762 4.340 0.007 0.000 0.272 87 R C 0.696 177.053 176.300 0.095 0.000 1.019 87 R CA -0.847 55.294 56.100 0.067 0.000 0.894 87 R CB 0.911 31.260 30.300 0.081 0.000 1.228 87 R HN 0.162 nan 8.270 nan 0.000 0.460 88 Q N 0.324 120.179 119.800 0.091 0.000 2.425 88 Q HA 0.091 4.436 4.340 0.007 0.000 0.204 88 Q C -0.002 176.059 176.000 0.101 0.000 0.933 88 Q CA 0.472 56.337 55.803 0.105 0.000 0.939 88 Q CB 0.734 29.531 28.738 0.099 0.000 1.044 88 Q HN 0.638 nan 8.270 nan 0.000 0.513 89 S N -0.459 115.279 115.700 0.064 0.000 2.588 89 S HA 0.706 5.180 4.470 0.007 0.000 0.269 89 S C -1.030 173.572 174.600 0.004 0.000 1.157 89 S CA -1.024 57.094 58.200 -0.136 0.000 0.824 89 S CB 1.424 64.433 63.200 -0.317 0.000 1.126 89 S HN 0.239 nan 8.310 nan 0.000 0.464 90 F N -1.651 118.172 119.950 -0.211 0.000 2.741 90 F HA 0.865 5.395 4.527 0.004 0.000 0.313 90 F C -0.840 174.873 175.800 -0.145 0.000 1.153 90 F CA -0.771 57.147 58.000 -0.136 0.000 0.931 90 F CB 1.213 40.156 39.000 -0.095 0.000 1.335 90 F HN 0.759 nan 8.300 nan 0.000 0.460 91 S N 0.467 116.248 115.700 0.136 0.000 2.473 91 S HA 0.542 5.017 4.470 0.007 0.000 0.307 91 S C 0.278 175.006 174.600 0.214 0.000 1.094 91 S CA -0.520 57.748 58.200 0.114 0.000 1.070 91 S CB 1.601 64.905 63.200 0.175 0.000 1.019 91 S HN 0.703 nan 8.310 nan 0.000 0.480 92 V N 6.214 126.236 119.914 0.180 0.000 2.720 92 V HA -0.092 4.032 4.120 0.007 0.000 0.256 92 V C 2.180 178.302 176.094 0.048 0.000 1.082 92 V CA 1.580 63.963 62.300 0.139 0.000 1.101 92 V CB -0.593 31.299 31.823 0.115 0.000 0.693 92 V HN 0.813 nan 8.190 nan 0.000 0.479 93 K N -0.005 120.413 120.400 0.030 0.000 2.365 93 K HA -0.070 4.254 4.320 0.007 0.000 0.199 93 K C 0.518 177.092 176.600 -0.042 0.000 1.045 93 K CA 0.832 57.084 56.287 -0.057 0.000 0.962 93 K CB 0.032 32.415 32.500 -0.194 0.000 0.759 93 K HN 0.373 nan 8.250 nan 0.000 0.469 94 D N 0.289 120.679 120.400 -0.017 0.000 2.404 94 D HA 0.095 4.739 4.640 0.007 0.000 0.267 94 D C -2.141 174.106 176.300 -0.089 0.000 1.194 94 D CA -2.237 51.739 54.000 -0.039 0.000 0.910 94 D CB 1.297 42.088 40.800 -0.015 0.000 1.090 94 D HN -0.118 nan 8.370 nan 0.000 0.511 95 P HA 0.002 nan 4.420 nan 0.000 0.255 95 P C 1.163 178.136 177.300 -0.544 0.000 1.248 95 P CA 0.137 62.972 63.100 -0.441 0.000 0.807 95 P CB 0.318 31.591 31.700 -0.710 0.000 1.150 96 S N 1.605 117.151 115.700 -0.257 0.000 2.387 96 S HA -0.085 4.389 4.470 0.007 0.000 0.230 96 S C -0.374 174.166 174.600 -0.100 0.000 1.035 96 S CA 1.212 59.350 58.200 -0.104 0.000 1.014 96 S CB -2.382 60.819 63.200 0.000 0.000 0.836 96 S HN 0.183 nan 8.310 nan 0.000 0.466 97 P HA 0.031 nan 4.420 nan 0.000 0.219 97 P C 1.697 178.884 177.300 -0.187 0.000 1.150 97 P CA 0.507 63.532 63.100 -0.125 0.000 0.814 97 P CB -0.167 31.464 31.700 -0.115 0.000 0.787 98 L N -0.851 120.194 121.223 -0.297 0.000 2.017 98 L HA -0.124 4.221 4.340 0.007 0.000 0.208 98 L C 2.696 179.508 176.870 -0.097 0.000 1.073 98 L CA 1.772 56.425 54.840 -0.311 0.000 0.745 98 L CB -1.543 40.266 42.059 -0.416 0.000 0.894 98 L HN -0.090 nan 8.230 nan 0.000 0.432 99 Y N -0.832 119.413 120.300 -0.092 0.000 2.274 99 Y HA -0.260 4.294 4.550 0.007 0.000 0.290 99 Y C 2.354 178.218 175.900 -0.060 0.000 1.145 99 Y CA 0.408 58.471 58.100 -0.063 0.000 1.203 99 Y CB -0.225 38.210 38.460 -0.042 0.000 0.984 99 Y HN 0.280 nan 8.280 nan 0.000 0.533 100 D N 0.086 120.535 120.400 0.081 0.000 2.097 100 D HA -0.210 4.435 4.640 0.007 0.000 0.195 100 D C 2.161 178.459 176.300 -0.004 0.000 0.989 100 D CA 1.100 55.116 54.000 0.026 0.000 0.827 100 D CB -0.369 40.431 40.800 -0.001 0.000 0.966 100 D HN 0.248 nan 8.370 nan 0.000 0.456 101 M N 0.562 120.139 119.600 -0.038 0.000 2.117 101 M HA -0.130 4.355 4.480 0.007 0.000 0.262 101 M C 2.068 178.345 176.300 -0.038 0.000 1.065 101 M CA 1.146 56.411 55.300 -0.058 0.000 1.114 101 M CB -0.482 32.050 32.600 -0.112 0.000 1.361 101 M HN -0.001 nan 8.290 nan 0.000 0.408 102 L N -0.438 120.776 121.223 -0.015 0.000 2.046 102 L HA -0.216 4.128 4.340 0.007 0.000 0.208 102 L C 2.762 179.632 176.870 -0.000 0.000 1.077 102 L CA 1.440 56.280 54.840 -0.001 0.000 0.747 102 L CB -0.808 41.275 42.059 0.040 0.000 0.896 102 L HN 0.360 nan 8.230 nan 0.000 0.432 103 R N 0.857 121.362 120.500 0.007 0.000 2.083 103 R HA -0.205 4.139 4.340 0.007 0.000 0.237 103 R C 2.174 178.470 176.300 -0.007 0.000 1.137 103 R CA 1.716 57.814 56.100 -0.002 0.000 0.951 103 R CB -0.043 30.258 30.300 0.001 0.000 0.851 103 R HN 0.281 nan 8.270 nan 0.000 0.434 104 K N -0.489 119.905 120.400 -0.010 0.000 2.296 104 K HA 0.020 4.344 4.320 0.007 0.000 0.200 104 K C 0.949 177.539 176.600 -0.017 0.000 1.048 104 K CA 0.778 57.056 56.287 -0.014 0.000 0.966 104 K CB 0.189 32.678 32.500 -0.017 0.000 0.754 104 K HN 0.263 nan 8.250 nan 0.000 0.466 105 N N 0.215 118.903 118.700 -0.021 0.000 2.200 105 N HA 0.136 4.881 4.740 0.007 0.000 0.224 105 N C -0.767 174.734 175.510 -0.015 0.000 1.179 105 N CA 0.157 53.192 53.050 -0.025 0.000 0.877 105 N CB 0.994 39.454 38.487 -0.044 0.000 1.072 105 N HN 0.033 nan 8.380 nan 0.000 0.519 106 L N 1.371 122.591 121.223 -0.005 0.000 2.376 106 L HA 0.461 4.805 4.340 0.007 0.000 0.275 106 L C -0.528 176.348 176.870 0.009 0.000 0.987 106 L CA -0.753 54.093 54.840 0.009 0.000 0.828 106 L CB 2.680 44.747 42.059 0.013 0.000 1.249 106 L HN -0.312 nan 8.230 nan 0.000 0.409 107 V N 2.119 122.042 119.914 0.016 0.000 2.348 107 V HA 0.258 4.383 4.120 0.007 0.000 0.270 107 V C 0.750 176.853 176.094 0.014 0.000 1.037 107 V CA -0.435 61.871 62.300 0.011 0.000 0.872 107 V CB 1.204 33.033 31.823 0.009 0.000 1.002 107 V HN 0.892 nan 8.190 nan 0.000 0.464 108 T N 0.000 114.559 114.554 0.008 0.000 3.816 108 T HA 0.000 4.354 4.350 0.007 0.000 0.228 108 T CA 0.000 62.104 62.100 0.007 0.000 1.349 108 T CB 0.000 68.868 68.868 0.001 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658