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 1py2_1_C DATA FIRST_RESID 7 DATA SEQUENCE TKKTQLQLEH LLLDLQMILN GINNYKXXKL TRMLTFKFYM PKKATELKHL DATA SEQUENCE QcLEEELKPL EEVLNLAQXX XXXXXPRDLI SNINVIVLEL KGXETTFMcE DATA SEQUENCE YADETATIVE FLNRWITFCQ SIIST 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.696 174.700 -0.007 0.000 1.109 7 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 7 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 8 K N 1.751 122.147 120.400 -0.007 0.000 2.211 8 K HA 0.184 4.504 4.320 0.000 0.000 0.203 8 K C 2.093 178.690 176.600 -0.005 0.000 1.050 8 K CA 1.081 57.364 56.287 -0.007 0.000 0.945 8 K CB 0.046 32.542 32.500 -0.008 0.000 0.732 8 K HN 0.196 nan 8.250 nan 0.000 0.451 9 K N -0.607 119.791 120.400 -0.004 0.000 2.148 9 K HA -0.091 4.229 4.320 0.000 0.000 0.204 9 K C 1.455 178.058 176.600 0.005 0.000 1.050 9 K CA 1.698 57.984 56.287 -0.002 0.000 0.942 9 K CB 0.106 32.605 32.500 -0.002 0.000 0.724 9 K HN 0.169 nan 8.250 nan 0.000 0.446 10 T N 0.633 115.191 114.554 0.005 0.000 2.857 10 T HA -0.128 4.222 4.350 0.000 0.000 0.266 10 T C 1.712 176.418 174.700 0.010 0.000 1.048 10 T CA 0.779 62.885 62.100 0.010 0.000 1.139 10 T CB -0.029 68.842 68.868 0.005 0.000 0.874 10 T HN 0.281 nan 8.240 nan 0.000 0.455 11 Q N 0.411 120.212 119.800 0.002 0.000 2.119 11 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 11 Q C 2.202 178.208 176.000 0.010 0.000 0.972 11 Q CA 1.049 56.851 55.803 -0.000 0.000 0.847 11 Q CB -0.182 28.552 28.738 -0.007 0.000 0.903 11 Q HN 0.506 nan 8.270 nan 0.000 0.433 12 L N -0.157 121.072 121.223 0.011 0.000 2.179 12 L HA -0.123 4.217 4.340 0.000 0.000 0.208 12 L C 2.432 179.328 176.870 0.043 0.000 1.096 12 L CA 0.629 55.478 54.840 0.015 0.000 0.779 12 L CB -0.162 41.893 42.059 -0.007 0.000 0.922 12 L HN 0.203 nan 8.230 nan 0.000 0.443 13 Q N 0.069 119.896 119.800 0.045 0.000 2.084 13 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 13 Q C 2.307 178.365 176.000 0.098 0.000 0.978 13 Q CA 1.515 57.364 55.803 0.076 0.000 0.844 13 Q CB -0.025 28.746 28.738 0.056 0.000 0.898 13 Q HN 0.417 nan 8.270 nan 0.000 0.426 14 L N -0.055 121.211 121.223 0.071 0.000 2.109 14 L HA -0.162 4.178 4.340 0.000 0.000 0.207 14 L C 2.155 179.070 176.870 0.075 0.000 1.086 14 L CA 1.151 56.035 54.840 0.073 0.000 0.760 14 L CB -0.112 41.970 42.059 0.038 0.000 0.910 14 L HN 0.216 nan 8.230 nan 0.000 0.437 15 E N -1.214 119.028 120.200 0.070 0.000 2.150 15 E HA -0.252 4.098 4.350 0.000 0.000 0.193 15 E C 2.067 178.738 176.600 0.119 0.000 0.985 15 E CA 0.771 57.215 56.400 0.072 0.000 0.814 15 E CB 0.014 29.746 29.700 0.052 0.000 0.752 15 E HN 0.509 nan 8.360 nan 0.000 0.466 16 H N -0.381 118.699 119.070 0.016 0.000 2.395 16 H HA -0.110 4.446 4.556 0.000 0.000 0.299 16 H C 2.231 177.571 175.328 0.020 0.000 1.070 16 H CA 0.951 57.008 56.048 0.015 0.000 1.356 16 H CB 0.254 30.023 29.762 0.012 0.000 1.401 16 H HN 0.157 nan 8.280 nan 0.000 0.524 17 L N 0.982 122.218 121.223 0.021 0.000 2.056 17 L HA -0.129 4.211 4.340 0.000 0.000 0.207 17 L C 2.380 179.246 176.870 -0.007 0.000 1.078 17 L CA 1.146 55.966 54.840 -0.032 0.000 0.749 17 L CB -0.800 41.276 42.059 0.027 0.000 0.901 17 L HN 0.282 nan 8.230 nan 0.000 0.433 18 L N -0.975 120.271 121.223 0.038 0.000 2.046 18 L HA -0.185 4.155 4.340 0.000 0.000 0.208 18 L C 2.326 179.208 176.870 0.019 0.000 1.077 18 L CA 1.825 56.691 54.840 0.044 0.000 0.747 18 L CB -0.656 41.433 42.059 0.050 0.000 0.896 18 L HN 0.314 nan 8.230 nan 0.000 0.432 19 L N -0.699 120.532 121.223 0.014 0.000 2.093 19 L HA -0.218 4.122 4.340 0.000 0.000 0.208 19 L C 2.013 178.865 176.870 -0.029 0.000 1.085 19 L CA 1.726 56.570 54.840 0.007 0.000 0.755 19 L CB -0.400 41.687 42.059 0.047 0.000 0.904 19 L HN 0.312 nan 8.230 nan 0.000 0.435 20 D N -0.731 119.617 120.400 -0.087 0.000 2.117 20 D HA -0.184 4.456 4.640 0.000 0.000 0.197 20 D C 2.246 178.516 176.300 -0.049 0.000 0.987 20 D CA 1.217 55.154 54.000 -0.106 0.000 0.829 20 D CB -0.046 40.641 40.800 -0.188 0.000 0.961 20 D HN 0.225 nan 8.370 nan 0.000 0.460 21 L N 0.174 121.380 121.223 -0.029 0.000 2.141 21 L HA -0.135 4.205 4.340 0.000 0.000 0.209 21 L C 2.324 179.196 176.870 0.004 0.000 1.094 21 L CA 0.991 55.830 54.840 -0.002 0.000 0.763 21 L CB -0.293 41.777 42.059 0.017 0.000 0.908 21 L HN 0.057 nan 8.230 nan 0.000 0.437 22 Q N -0.825 118.976 119.800 0.001 0.000 2.230 22 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 22 Q C 2.291 178.287 176.000 -0.008 0.000 0.963 22 Q CA 1.102 56.906 55.803 0.001 0.000 0.866 22 Q CB 0.008 28.749 28.738 0.004 0.000 0.931 22 Q HN 0.494 nan 8.270 nan 0.000 0.452 23 M N 0.013 119.606 119.600 -0.012 0.000 2.132 23 M HA -0.162 4.318 4.480 0.000 0.000 0.263 23 M C 1.847 178.135 176.300 -0.020 0.000 1.065 23 M CA 1.442 56.732 55.300 -0.017 0.000 1.122 23 M CB 0.046 32.635 32.600 -0.018 0.000 1.365 23 M HN 0.178 nan 8.290 nan 0.000 0.411 24 I N -0.636 119.927 120.570 -0.012 0.000 2.252 24 I HA -0.277 3.893 4.170 0.000 0.000 0.245 24 I C 2.231 178.343 176.117 -0.008 0.000 1.102 24 I CA 0.814 62.112 61.300 -0.003 0.000 1.385 24 I CB -0.449 37.559 38.000 0.014 0.000 1.064 24 I HN 0.252 nan 8.210 nan 0.000 0.414 25 L N 1.241 122.462 121.223 -0.004 0.000 2.083 25 L HA -0.223 4.117 4.340 0.000 0.000 0.209 25 L C 2.163 179.016 176.870 -0.028 0.000 1.083 25 L CA 1.902 56.740 54.840 -0.004 0.000 0.752 25 L CB -0.697 41.365 42.059 0.004 0.000 0.899 25 L HN 0.242 nan 8.230 nan 0.000 0.433 26 N N -0.639 118.038 118.700 -0.038 0.000 2.166 26 N HA -0.126 4.614 4.740 0.000 0.000 0.186 26 N C 1.836 177.281 175.510 -0.108 0.000 1.019 26 N CA 1.422 54.438 53.050 -0.057 0.000 0.856 26 N CB -0.395 38.066 38.487 -0.043 0.000 0.993 26 N HN 0.400 nan 8.380 nan 0.000 0.426 27 G N -0.015 108.708 108.800 -0.128 0.000 2.421 27 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 27 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 27 G C 1.553 176.185 174.900 -0.447 0.000 1.143 27 G CA 0.486 45.443 45.100 -0.239 0.000 0.784 27 G HN 0.339 nan 8.290 nan 0.000 0.541 28 I N 1.018 121.451 120.570 -0.228 0.000 2.315 28 I HA -0.114 4.056 4.170 0.000 0.000 0.248 28 I C 2.026 178.084 176.117 -0.098 0.000 1.117 28 I CA 0.643 61.880 61.300 -0.106 0.000 1.404 28 I CB -0.035 38.011 38.000 0.076 0.000 1.071 28 I HN 0.058 nan 8.210 nan 0.000 0.419 29 N N 0.838 119.482 118.700 -0.094 0.000 2.550 29 N HA -0.093 4.647 4.740 0.000 0.000 0.186 29 N C 0.730 176.193 175.510 -0.079 0.000 1.110 29 N CA 0.778 53.800 53.050 -0.048 0.000 0.912 29 N CB -0.383 38.085 38.487 -0.031 0.000 0.968 29 N HN 0.443 nan 8.380 nan 0.000 0.448 30 N N -0.515 118.066 118.700 -0.199 0.000 2.268 30 N HA 0.039 4.780 4.740 0.000 0.000 0.204 30 N C -0.868 174.552 175.510 -0.150 0.000 1.124 30 N CA -0.112 52.830 53.050 -0.181 0.000 0.838 30 N CB 0.252 38.612 38.487 -0.213 0.000 0.994 30 N HN 0.069 nan 8.380 nan 0.000 0.489 31 Y N 1.057 121.362 120.300 0.008 0.000 2.327 31 Y HA 0.442 4.992 4.550 0.000 0.000 0.336 31 Y C 0.648 176.554 175.900 0.010 0.000 1.035 31 Y CA -0.404 57.702 58.100 0.009 0.000 1.165 31 Y CB 0.612 39.078 38.460 0.010 0.000 1.181 31 Y HN -0.217 nan 8.280 nan 0.000 0.494 36 L N 1.750 123.003 121.223 0.050 0.000 2.592 36 L HA 0.086 4.426 4.340 0.000 0.000 0.227 36 L C 1.482 178.381 176.870 0.049 0.000 1.127 36 L CA 1.289 56.173 54.840 0.073 0.000 0.884 36 L CB 0.223 42.352 42.059 0.117 0.000 1.065 36 L HN 0.599 nan 8.230 nan 0.000 0.457 37 T N -0.775 113.797 114.554 0.030 0.000 2.821 37 T HA -0.021 4.330 4.350 0.000 0.000 0.267 37 T C 1.346 176.060 174.700 0.023 0.000 1.046 37 T CA 0.811 62.926 62.100 0.025 0.000 1.139 37 T CB -0.047 68.831 68.868 0.016 0.000 0.871 37 T HN 0.181 nan 8.240 nan 0.000 0.454 38 R N -0.074 120.433 120.500 0.011 0.000 2.611 38 R HA 0.387 4.727 4.340 0.000 0.000 0.243 38 R C 1.295 177.615 176.300 0.032 0.000 1.260 38 R CA -0.227 55.882 56.100 0.015 0.000 1.095 38 R CB -0.192 30.103 30.300 -0.008 0.000 1.259 38 R HN 0.221 nan 8.270 nan 0.000 0.575 39 M N -1.175 118.455 119.600 0.050 0.000 2.836 39 M HA -0.331 4.149 4.480 0.000 0.000 0.158 39 M C 1.033 177.425 176.300 0.152 0.000 0.682 39 M CA 1.532 56.882 55.300 0.083 0.000 0.605 39 M CB -1.088 31.537 32.600 0.043 0.000 2.208 39 M HN 0.488 nan 8.290 nan 0.000 0.264 40 L N 0.339 121.632 121.223 0.118 0.000 2.376 40 L HA -0.094 4.246 4.340 0.000 0.000 0.219 40 L C 2.169 179.108 176.870 0.115 0.000 1.133 40 L CA 1.709 56.623 54.840 0.124 0.000 0.816 40 L CB -0.693 41.419 42.059 0.087 0.000 0.933 40 L HN 0.639 nan 8.230 nan 0.000 0.449 41 T N -2.823 111.789 114.554 0.097 0.000 2.951 41 T HA -0.172 4.178 4.350 0.000 0.000 0.268 41 T C 0.709 175.433 174.700 0.040 0.000 1.073 41 T CA 0.129 62.259 62.100 0.051 0.000 1.134 41 T CB -0.489 68.396 68.868 0.028 0.000 0.884 41 T HN 0.042 nan 8.240 nan 0.000 0.479 42 F N 3.959 123.891 119.950 -0.031 0.000 2.490 42 F HA 0.269 4.796 4.527 0.000 0.000 0.357 42 F C 0.484 176.218 175.800 -0.111 0.000 1.166 42 F CA -0.986 56.953 58.000 -0.101 0.000 1.116 42 F CB -0.003 38.950 39.000 -0.078 0.000 1.171 42 F HN -0.001 nan 8.300 nan 0.000 0.576 43 K N 6.203 126.424 120.400 -0.299 0.000 2.322 43 K HA 0.283 4.604 4.320 0.000 0.000 0.283 43 K C -0.983 175.386 176.600 -0.386 0.000 1.042 43 K CA -0.116 56.034 56.287 -0.228 0.000 0.958 43 K CB 0.868 33.190 32.500 -0.297 0.000 0.984 43 K HN 0.365 nan 8.250 nan 0.000 0.473 44 F N 1.294 121.139 119.950 -0.175 0.000 2.507 44 F HA 0.304 4.831 4.527 0.000 0.000 0.327 44 F C -0.031 175.670 175.800 -0.164 0.000 1.068 44 F CA -0.852 57.021 58.000 -0.212 0.000 0.965 44 F CB 0.967 39.839 39.000 -0.213 0.000 1.192 44 F HN 0.342 nan 8.300 nan 0.000 0.476 45 Y N 2.709 123.132 120.300 0.205 0.000 2.299 45 Y HA 0.431 4.981 4.550 0.001 0.000 0.326 45 Y C 0.178 176.341 175.900 0.439 0.000 1.164 45 Y CA -0.699 57.506 58.100 0.175 0.000 1.234 45 Y CB 0.803 39.183 38.460 -0.133 0.000 1.219 45 Y HN 0.180 nan 8.280 nan 0.000 0.497 46 M N 5.269 125.199 119.600 0.550 0.000 2.528 46 M HA 0.368 4.849 4.480 0.000 0.000 0.321 46 M C -2.708 173.813 176.300 0.368 0.000 1.153 46 M CA -2.234 53.310 55.300 0.406 0.000 0.951 46 M CB 1.972 34.702 32.600 0.216 0.000 1.705 46 M HN 0.328 nan 8.290 nan 0.000 0.451 47 P HA 0.156 nan 4.420 nan 0.000 0.275 47 P C 0.095 177.399 177.300 0.006 0.000 1.227 47 P CA -0.106 63.052 63.100 0.097 0.000 0.781 47 P CB 1.331 33.005 31.700 -0.042 0.000 0.906 48 K N 1.538 121.939 120.400 0.003 0.000 2.057 48 K HA -0.046 4.274 4.320 0.000 0.000 0.206 48 K C 0.644 177.198 176.600 -0.077 0.000 1.050 48 K CA 1.379 57.657 56.287 -0.015 0.000 0.935 48 K CB 0.145 32.646 32.500 0.001 0.000 0.715 48 K HN 0.410 nan 8.250 nan 0.000 0.439 49 K N -1.160 119.148 120.400 -0.155 0.000 2.498 49 K HA 0.401 4.721 4.320 0.000 0.000 0.254 49 K C -1.910 174.451 176.600 -0.399 0.000 0.933 49 K CA -0.483 55.667 56.287 -0.229 0.000 0.806 49 K CB 2.286 34.658 32.500 -0.214 0.000 1.301 49 K HN -0.005 nan 8.250 nan 0.000 0.432 50 A N 1.924 124.614 122.820 -0.218 0.000 2.815 50 A HA 0.304 4.624 4.320 0.000 0.000 0.318 50 A C 0.163 177.961 177.584 0.356 0.000 1.186 50 A CA -0.464 51.569 52.037 -0.007 0.000 0.754 50 A CB 0.119 19.030 19.000 -0.148 0.000 1.151 50 A HN 0.803 nan 8.150 nan 0.000 0.452 51 T N -2.265 112.579 114.554 0.484 0.000 3.019 51 T HA 0.259 4.609 4.350 0.000 0.000 0.247 51 T C 0.419 175.293 174.700 0.290 0.000 0.992 51 T CA 0.157 62.446 62.100 0.315 0.000 1.036 51 T CB 0.166 69.140 68.868 0.176 0.000 1.063 51 T HN 0.369 nan 8.240 nan 0.000 0.476 52 E N 0.818 121.206 120.200 0.314 0.000 2.232 52 E HA 0.514 4.864 4.350 0.000 0.000 0.264 52 E C 0.834 177.514 176.600 0.133 0.000 0.973 52 E CA -0.653 55.755 56.400 0.013 0.000 0.849 52 E CB 1.911 31.445 29.700 -0.277 0.000 1.198 52 E HN 0.128 nan 8.360 nan 0.000 0.407 53 L N 1.088 122.371 121.223 0.100 0.000 2.362 53 L HA -0.156 4.184 4.340 0.000 0.000 0.219 53 L C 2.235 179.141 176.870 0.061 0.000 1.134 53 L CA 1.162 56.126 54.840 0.206 0.000 0.807 53 L CB -0.291 41.834 42.059 0.110 0.000 0.927 53 L HN 0.475 nan 8.230 nan 0.000 0.447 54 K N -0.783 119.536 120.400 -0.134 0.000 2.362 54 K HA -0.168 4.152 4.320 0.000 0.000 0.200 54 K C 1.300 177.826 176.600 -0.123 0.000 1.046 54 K CA 1.303 57.489 56.287 -0.167 0.000 0.952 54 K CB -0.375 31.953 32.500 -0.287 0.000 0.753 54 K HN 0.425 nan 8.250 nan 0.000 0.466 55 H N 0.421 119.465 119.070 -0.043 0.000 2.556 55 H HA 0.128 4.684 4.556 0.000 0.000 0.268 55 H C 1.304 176.646 175.328 0.023 0.000 0.996 55 H CA 0.025 56.071 56.048 -0.003 0.000 1.157 55 H CB 0.089 29.844 29.762 -0.012 0.000 1.355 55 H HN 0.074 nan 8.280 nan 0.000 0.597 56 L N 0.685 121.905 121.223 -0.006 0.000 2.622 56 L HA -0.134 4.206 4.340 0.000 0.000 0.233 56 L C 2.085 178.859 176.870 -0.161 0.000 1.156 56 L CA 0.418 55.111 54.840 -0.245 0.000 0.866 56 L CB -0.096 41.850 42.059 -0.189 0.000 0.980 56 L HN 0.413 nan 8.230 nan 0.000 0.448 57 Q N -0.854 118.965 119.800 0.032 0.000 2.170 57 Q HA -0.217 4.123 4.340 0.000 0.000 0.203 57 Q C 2.409 178.471 176.000 0.104 0.000 0.976 57 Q CA 1.562 57.409 55.803 0.074 0.000 0.858 57 Q CB -0.277 28.549 28.738 0.147 0.000 0.907 57 Q HN 0.597 nan 8.270 nan 0.000 0.433 58 c N 0.151 118.859 118.600 0.180 0.000 2.435 58 c HA -0.125 4.445 4.570 0.000 0.000 0.279 58 c C 2.666 176.965 174.090 0.348 0.000 1.321 58 c CA 0.405 56.959 56.329 0.376 0.000 1.752 58 c CB -0.986 41.855 42.510 0.550 0.000 1.959 58 c HN 0.441 nan 8.230 nan 0.000 0.500 59 L N 1.073 122.166 121.223 -0.217 0.000 2.095 59 L HA 0.019 4.359 4.340 0.000 0.000 0.204 59 L C 2.408 179.199 176.870 -0.132 0.000 1.080 59 L CA 1.886 56.404 54.840 -0.536 0.000 0.759 59 L CB -0.949 40.132 42.059 -1.631 0.000 0.914 59 L HN 0.336 nan 8.230 nan 0.000 0.439 60 E N -0.371 119.758 120.200 -0.119 0.000 2.077 60 E HA -0.282 4.068 4.350 0.000 0.000 0.193 60 E C 1.942 178.582 176.600 0.066 0.000 0.989 60 E CA 1.524 57.909 56.400 -0.024 0.000 0.800 60 E CB 0.016 29.703 29.700 -0.023 0.000 0.746 60 E HN 0.610 nan 8.360 nan 0.000 0.452 61 E N -0.035 120.242 120.200 0.128 0.000 2.204 61 E HA -0.109 4.241 4.350 0.000 0.000 0.194 61 E C 0.851 177.566 176.600 0.190 0.000 0.989 61 E CA 0.668 57.170 56.400 0.170 0.000 0.824 61 E CB 0.283 30.134 29.700 0.252 0.000 0.756 61 E HN 0.116 nan 8.360 nan 0.000 0.477 62 E N -0.057 120.297 120.200 0.256 0.000 2.423 62 E HA 0.080 4.430 4.350 0.000 0.000 0.198 62 E C 1.000 177.743 176.600 0.239 0.000 1.038 62 E CA -0.005 56.561 56.400 0.277 0.000 1.011 62 E CB 0.450 30.421 29.700 0.452 0.000 1.118 62 E HN 0.321 nan 8.360 nan 0.000 0.451 63 L N -0.127 121.192 121.223 0.161 0.000 2.298 63 L HA -0.012 4.328 4.340 0.000 0.000 0.209 63 L C 2.294 179.218 176.870 0.090 0.000 1.084 63 L CA 0.590 55.504 54.840 0.123 0.000 0.816 63 L CB 0.061 42.161 42.059 0.069 0.000 0.967 63 L HN -0.023 nan 8.230 nan 0.000 0.460 64 K N 0.957 121.401 120.400 0.073 0.000 2.025 64 K HA -0.103 4.217 4.320 0.000 0.000 0.207 64 K C -0.755 175.869 176.600 0.040 0.000 1.049 64 K CA 1.414 57.729 56.287 0.048 0.000 0.933 64 K CB -1.097 31.427 32.500 0.040 0.000 0.714 64 K HN 0.054 nan 8.250 nan 0.000 0.438 65 P HA -0.128 nan 4.420 nan 0.000 0.218 65 P C 1.077 178.356 177.300 -0.035 0.000 1.148 65 P CA 0.810 63.916 63.100 0.011 0.000 0.822 65 P CB 0.051 31.695 31.700 -0.094 0.000 0.784 66 L N 0.003 121.319 121.223 0.154 0.000 2.093 66 L HA -0.081 4.259 4.340 0.000 0.000 0.208 66 L C 2.135 179.028 176.870 0.037 0.000 1.085 66 L CA 1.881 56.844 54.840 0.206 0.000 0.755 66 L CB -1.066 41.115 42.059 0.203 0.000 0.904 66 L HN -0.080 nan 8.230 nan 0.000 0.435 67 E N -0.724 119.485 120.200 0.015 0.000 2.208 67 E HA -0.218 4.132 4.350 0.000 0.000 0.193 67 E C 1.906 178.470 176.600 -0.060 0.000 0.988 67 E CA 0.773 57.165 56.400 -0.013 0.000 0.828 67 E CB 0.183 29.886 29.700 0.005 0.000 0.763 67 E HN 0.619 nan 8.360 nan 0.000 0.478 68 E N -0.213 119.928 120.200 -0.098 0.000 2.072 68 E HA -0.125 4.225 4.350 0.000 0.000 0.190 68 E C 1.999 178.420 176.600 -0.299 0.000 0.982 68 E CA 0.737 57.057 56.400 -0.133 0.000 0.803 68 E CB 0.253 29.934 29.700 -0.031 0.000 0.755 68 E HN 0.064 nan 8.360 nan 0.000 0.453 69 V N 0.456 120.033 119.914 -0.562 0.000 2.788 69 V HA -0.081 4.040 4.120 0.000 0.000 0.251 69 V C 1.893 177.836 176.094 -0.252 0.000 1.068 69 V CA 0.869 62.778 62.300 -0.652 0.000 1.090 69 V CB 0.005 31.217 31.823 -1.017 0.000 0.710 69 V HN 0.239 nan 8.190 nan 0.000 0.467 70 L N 0.068 121.206 121.223 -0.143 0.000 2.217 70 L HA -0.071 4.269 4.340 0.000 0.000 0.211 70 L C 2.114 178.960 176.870 -0.040 0.000 1.107 70 L CA 1.770 56.581 54.840 -0.047 0.000 0.783 70 L CB -0.366 41.687 42.059 -0.011 0.000 0.919 70 L HN 0.401 nan 8.230 nan 0.000 0.442 71 N N -1.046 117.616 118.700 -0.062 0.000 2.354 71 N HA -0.128 4.612 4.740 0.000 0.000 0.179 71 N C 1.559 177.038 175.510 -0.052 0.000 1.021 71 N CA 0.361 53.385 53.050 -0.043 0.000 0.887 71 N CB 0.142 38.607 38.487 -0.037 0.000 0.974 71 N HN 0.077 nan 8.380 nan 0.000 0.437 72 L N 0.276 121.449 121.223 -0.084 0.000 2.141 72 L HA 0.091 4.431 4.340 0.000 0.000 0.209 72 L C 0.350 177.165 176.870 -0.091 0.000 1.094 72 L CA 0.833 55.626 54.840 -0.079 0.000 0.763 72 L CB -0.375 41.624 42.059 -0.099 0.000 0.908 72 L HN 0.011 nan 8.230 nan 0.000 0.437 73 A N -0.542 122.218 122.820 -0.101 0.000 2.499 73 A HA 0.641 4.961 4.320 0.000 0.000 0.280 73 A C -0.568 177.000 177.584 -0.027 0.000 1.135 73 A CA -0.561 51.387 52.037 -0.148 0.000 0.744 73 A CB 0.788 19.591 19.000 -0.328 0.000 1.213 73 A HN 0.266 nan 8.150 nan 0.000 0.434 83 R N 1.009 121.513 120.500 0.005 0.000 2.774 83 R HA 0.234 4.574 4.340 0.000 0.000 0.269 83 R C -0.275 176.029 176.300 0.008 0.000 1.068 83 R CA 1.197 57.300 56.100 0.007 0.000 1.180 83 R CB -0.173 30.131 30.300 0.006 0.000 1.077 83 R HN 0.202 nan 8.270 nan 0.000 0.513 84 D N -0.498 119.907 120.400 0.008 0.000 2.946 84 D HA -0.246 4.394 4.640 0.000 0.000 0.202 84 D C 0.274 176.578 176.300 0.007 0.000 1.068 84 D CA 1.419 55.425 54.000 0.009 0.000 1.011 84 D CB -0.694 40.113 40.800 0.011 0.000 1.105 84 D HN 0.422 nan 8.370 nan 0.000 0.425 85 L N -2.347 118.878 121.223 0.004 0.000 2.658 85 L HA 0.309 4.649 4.340 0.000 0.000 0.222 85 L C 1.213 178.078 176.870 -0.009 0.000 1.033 85 L CA -0.003 54.835 54.840 -0.004 0.000 0.949 85 L CB 0.023 42.081 42.059 -0.002 0.000 1.698 85 L HN -0.055 nan 8.230 nan 0.000 0.498 86 I N 0.331 120.902 120.570 0.001 0.000 2.394 86 I HA -0.089 4.081 4.170 0.000 0.000 0.251 86 I C 2.578 178.696 176.117 0.002 0.000 1.136 86 I CA 1.475 62.778 61.300 0.005 0.000 1.425 86 I CB -1.408 36.602 38.000 0.017 0.000 1.079 86 I HN 0.370 nan 8.210 nan 0.000 0.425 87 S N 0.915 116.617 115.700 0.005 0.000 2.382 87 S HA -0.218 4.253 4.470 0.000 0.000 0.228 87 S C 1.856 176.460 174.600 0.006 0.000 1.027 87 S CA 1.823 60.028 58.200 0.007 0.000 0.991 87 S CB -0.290 62.916 63.200 0.010 0.000 0.823 87 S HN 0.498 nan 8.310 nan 0.000 0.469 88 N N 0.772 119.473 118.700 0.003 0.000 2.120 88 N HA 0.021 4.761 4.740 0.000 0.000 0.188 88 N C 1.533 177.032 175.510 -0.018 0.000 1.024 88 N CA 1.442 54.495 53.050 0.004 0.000 0.852 88 N CB -0.245 38.243 38.487 0.001 0.000 1.003 88 N HN 0.425 nan 8.380 nan 0.000 0.424 89 I N 0.215 120.761 120.570 -0.040 0.000 2.252 89 I HA -0.229 3.941 4.170 0.000 0.000 0.245 89 I C 2.281 178.377 176.117 -0.036 0.000 1.102 89 I CA 0.907 62.173 61.300 -0.056 0.000 1.385 89 I CB -0.412 37.554 38.000 -0.056 0.000 1.064 89 I HN 0.355 nan 8.210 nan 0.000 0.414 90 N N 0.713 119.401 118.700 -0.020 0.000 2.166 90 N HA -0.156 4.584 4.740 0.000 0.000 0.186 90 N C 1.931 177.439 175.510 -0.004 0.000 1.019 90 N CA 1.162 54.205 53.050 -0.013 0.000 0.856 90 N CB 0.234 38.721 38.487 -0.001 0.000 0.993 90 N HN 0.102 nan 8.380 nan 0.000 0.426 91 V N 1.669 121.587 119.914 0.007 0.000 2.427 91 V HA -0.184 3.936 4.120 0.000 0.000 0.248 91 V C 2.344 178.453 176.094 0.024 0.000 1.051 91 V CA 0.949 63.260 62.300 0.018 0.000 1.048 91 V CB -0.327 31.512 31.823 0.028 0.000 0.666 91 V HN 0.356 nan 8.190 nan 0.000 0.456 92 I N -0.276 120.310 120.570 0.026 0.000 2.252 92 I HA -0.139 4.031 4.170 0.000 0.000 0.245 92 I C 2.480 178.609 176.117 0.020 0.000 1.102 92 I CA 1.378 62.702 61.300 0.040 0.000 1.385 92 I CB -1.033 36.994 38.000 0.046 0.000 1.064 92 I HN 0.162 nan 8.210 nan 0.000 0.414 93 V N 0.838 120.747 119.914 -0.009 0.000 2.295 93 V HA -0.248 3.872 4.120 0.000 0.000 0.246 93 V C 2.589 178.677 176.094 -0.009 0.000 1.049 93 V CA 1.460 63.743 62.300 -0.029 0.000 1.024 93 V CB -0.486 31.288 31.823 -0.081 0.000 0.648 93 V HN 0.302 nan 8.190 nan 0.000 0.447 94 L N -0.337 120.885 121.223 -0.002 0.000 2.131 94 L HA -0.184 4.156 4.340 0.000 0.000 0.210 94 L C 2.546 179.425 176.870 0.015 0.000 1.092 94 L CA 1.704 56.548 54.840 0.007 0.000 0.759 94 L CB -0.262 41.803 42.059 0.009 0.000 0.903 94 L HN 0.408 nan 8.230 nan 0.000 0.435 95 E N -0.363 119.848 120.200 0.019 0.000 2.216 95 E HA -0.167 4.183 4.350 0.000 0.000 0.192 95 E C 2.230 178.845 176.600 0.026 0.000 0.988 95 E CA 0.540 56.954 56.400 0.023 0.000 0.834 95 E CB 0.170 29.887 29.700 0.028 0.000 0.772 95 E HN 0.477 nan 8.360 nan 0.000 0.479 96 L N 0.803 122.045 121.223 0.031 0.000 2.068 96 L HA -0.110 4.230 4.340 0.000 0.000 0.204 96 L C 2.528 179.421 176.870 0.038 0.000 1.076 96 L CA 1.334 56.200 54.840 0.042 0.000 0.753 96 L CB -0.216 41.882 42.059 0.065 0.000 0.910 96 L HN 0.065 nan 8.230 nan 0.000 0.439 97 K N -0.005 120.414 120.400 0.031 0.000 2.296 97 K HA 0.189 4.509 4.320 0.000 0.000 0.200 97 K C 0.992 177.604 176.600 0.020 0.000 1.048 97 K CA 0.665 56.967 56.287 0.025 0.000 0.966 97 K CB -0.186 32.328 32.500 0.024 0.000 0.754 97 K HN 0.201 nan 8.250 nan 0.000 0.466 101 T N 2.299 116.869 114.554 0.025 0.000 2.775 101 T HA 0.281 4.631 4.350 0.000 0.000 0.287 101 T C 0.211 174.945 174.700 0.057 0.000 0.909 101 T CA -0.291 61.831 62.100 0.037 0.000 1.081 101 T CB 0.206 69.091 68.868 0.029 0.000 0.891 101 T HN 0.096 nan 8.240 nan 0.000 0.544 102 T N 1.685 116.277 114.554 0.064 0.000 2.845 102 T HA 0.575 4.925 4.350 0.000 0.000 0.288 102 T C -0.716 174.068 174.700 0.140 0.000 0.980 102 T CA -0.935 61.215 62.100 0.083 0.000 1.071 102 T CB 0.817 69.711 68.868 0.044 0.000 0.941 102 T HN 0.540 nan 8.240 nan 0.000 0.487 103 F N 3.304 123.251 119.950 -0.005 0.000 2.467 103 F HA 0.536 5.063 4.527 0.000 0.000 0.336 103 F C -0.094 175.705 175.800 -0.002 0.000 1.123 103 F CA -1.643 56.357 58.000 0.001 0.000 0.964 103 F CB 1.696 40.700 39.000 0.006 0.000 1.136 103 F HN 0.580 nan 8.300 nan 0.000 0.447 104 M N 7.549 126.709 119.600 -0.734 0.000 2.194 104 M HA 0.150 4.630 4.480 0.000 0.000 0.347 104 M C -0.723 174.964 176.300 -1.022 0.000 1.439 104 M CA -0.107 54.805 55.300 -0.646 0.000 1.131 104 M CB 0.150 32.496 32.600 -0.423 0.000 1.733 104 M HN 0.831 nan 8.290 nan 0.000 0.467 105 c N 6.066 124.326 118.600 -0.568 0.000 2.585 105 c HA 0.204 4.774 4.570 0.000 0.000 0.406 105 c C 0.412 174.171 174.090 -0.551 0.000 1.312 105 c CA -0.316 55.752 56.329 -0.435 0.000 1.924 105 c CB -0.007 42.297 42.510 -0.342 0.000 2.578 105 c HN 0.744 nan 8.230 nan 0.000 0.580 106 E N 4.160 124.169 120.200 -0.318 0.000 2.115 106 E HA 0.272 4.623 4.350 0.000 0.000 0.282 106 E C -1.246 175.218 176.600 -0.227 0.000 0.987 106 E CA -0.126 56.131 56.400 -0.238 0.000 0.797 106 E CB 0.768 30.431 29.700 -0.061 0.000 1.086 106 E HN 0.720 nan 8.360 nan 0.000 0.397 107 Y N 0.656 120.957 120.300 0.002 0.000 2.301 107 Y HA 0.341 4.891 4.550 0.000 0.000 0.325 107 Y C 0.882 176.810 175.900 0.046 0.000 1.203 107 Y CA -0.569 57.546 58.100 0.025 0.000 1.255 107 Y CB 0.971 39.389 38.460 -0.069 0.000 1.232 107 Y HN 0.484 nan 8.280 nan 0.000 0.501 108 A N 1.465 124.439 122.820 0.257 0.000 2.386 108 A HA 0.135 4.455 4.320 0.000 0.000 0.248 108 A C 0.768 178.456 177.584 0.172 0.000 1.082 108 A CA -0.387 51.749 52.037 0.165 0.000 0.789 108 A CB 0.149 19.229 19.000 0.133 0.000 1.025 108 A HN 0.849 nan 8.150 nan 0.000 0.490 109 D N 0.103 120.572 120.400 0.116 0.000 2.178 109 D HA -0.056 4.585 4.640 0.000 0.000 0.202 109 D C 0.661 177.022 176.300 0.101 0.000 0.974 109 D CA 1.464 55.525 54.000 0.101 0.000 0.841 109 D CB 0.103 40.943 40.800 0.067 0.000 0.953 109 D HN 0.824 nan 8.370 nan 0.000 0.478 110 E N 1.107 121.364 120.200 0.095 0.000 2.200 110 E HA 0.270 4.621 4.350 0.000 0.000 0.283 110 E C -0.080 176.582 176.600 0.103 0.000 1.015 110 E CA -0.490 55.958 56.400 0.080 0.000 0.819 110 E CB 0.994 30.730 29.700 0.059 0.000 1.081 110 E HN -0.052 nan 8.360 nan 0.000 0.397 111 T N 0.346 114.944 114.554 0.072 0.000 2.847 111 T HA 0.693 5.043 4.350 0.000 0.000 0.279 111 T C 0.059 174.805 174.700 0.076 0.000 0.984 111 T CA -0.478 61.656 62.100 0.056 0.000 0.988 111 T CB 1.580 70.412 68.868 -0.062 0.000 1.040 111 T HN 0.704 nan 8.240 nan 0.000 0.528 112 A N 0.915 123.808 122.820 0.120 0.000 2.569 112 A HA 0.837 5.157 4.320 0.000 0.000 0.290 112 A C 0.414 178.127 177.584 0.216 0.000 1.136 112 A CA -0.624 51.505 52.037 0.155 0.000 0.710 112 A CB 1.017 20.124 19.000 0.179 0.000 1.303 112 A HN 1.286 nan 8.150 nan 0.000 0.413 113 T N -1.508 113.162 114.554 0.195 0.000 2.770 113 T HA 0.400 4.750 4.350 0.000 0.000 0.281 113 T C 1.306 176.149 174.700 0.238 0.000 0.981 113 T CA 0.311 62.554 62.100 0.238 0.000 0.955 113 T CB 0.378 69.339 68.868 0.155 0.000 1.060 113 T HN 0.896 nan 8.240 nan 0.000 0.531 114 I N 0.465 121.159 120.570 0.207 0.000 2.286 114 I HA -0.136 4.035 4.170 0.000 0.000 0.248 114 I C 2.140 178.275 176.117 0.030 0.000 1.115 114 I CA 1.382 62.655 61.300 -0.045 0.000 1.392 114 I CB -0.224 37.800 38.000 0.040 0.000 1.065 114 I HN 0.575 nan 8.210 nan 0.000 0.418 115 V N 0.802 120.760 119.914 0.074 0.000 2.295 115 V HA -0.289 3.832 4.120 0.000 0.000 0.246 115 V C 2.341 178.469 176.094 0.056 0.000 1.049 115 V CA 2.291 64.627 62.300 0.060 0.000 1.024 115 V CB -0.864 30.995 31.823 0.059 0.000 0.648 115 V HN 0.451 nan 8.190 nan 0.000 0.447 116 E N -0.644 119.601 120.200 0.075 0.000 2.150 116 E HA -0.204 4.146 4.350 0.000 0.000 0.193 116 E C 1.954 178.592 176.600 0.063 0.000 0.985 116 E CA 1.366 57.803 56.400 0.061 0.000 0.814 116 E CB -0.215 29.532 29.700 0.077 0.000 0.752 116 E HN 0.624 nan 8.360 nan 0.000 0.466 117 F N 1.069 120.985 119.950 -0.058 0.000 2.075 117 F HA -0.167 4.360 4.527 0.000 0.000 0.297 117 F C 1.808 177.619 175.800 0.018 0.000 1.113 117 F CA 1.327 59.290 58.000 -0.063 0.000 1.218 117 F CB -0.143 38.662 39.000 -0.324 0.000 0.984 117 F HN -0.079 nan 8.300 nan 0.000 0.472 118 L N 0.115 121.339 121.223 0.001 0.000 2.046 118 L HA -0.240 4.100 4.340 0.000 0.000 0.208 118 L C 2.070 178.917 176.870 -0.037 0.000 1.077 118 L CA 1.868 56.691 54.840 -0.028 0.000 0.747 118 L CB -0.885 41.196 42.059 0.036 0.000 0.896 118 L HN 0.179 nan 8.230 nan 0.000 0.432 119 N N -0.474 118.204 118.700 -0.036 0.000 2.166 119 N HA -0.218 4.522 4.740 0.000 0.000 0.186 119 N C 1.874 177.334 175.510 -0.084 0.000 1.019 119 N CA 0.830 53.858 53.050 -0.038 0.000 0.856 119 N CB -0.043 38.429 38.487 -0.024 0.000 0.993 119 N HN 0.118 nan 8.380 nan 0.000 0.426 120 R N 0.021 120.409 120.500 -0.188 0.000 2.081 120 R HA -0.080 4.260 4.340 0.000 0.000 0.235 120 R C 1.204 177.282 176.300 -0.370 0.000 1.131 120 R CA 1.492 57.389 56.100 -0.339 0.000 0.960 120 R CB -0.590 29.395 30.300 -0.525 0.000 0.856 120 R HN 0.381 nan 8.270 nan 0.000 0.436 121 W N -0.593 120.599 121.300 -0.179 0.000 2.770 121 W HA 0.197 4.857 4.660 0.000 0.000 0.256 121 W C 1.652 178.173 176.519 0.004 0.000 1.291 121 W CA -0.191 57.078 57.345 -0.127 0.000 1.396 121 W CB 0.069 29.334 29.460 -0.325 0.000 1.114 121 W HN 0.063 nan 8.180 nan 0.000 0.637 122 I N -0.387 120.269 120.570 0.143 0.000 2.333 122 I HA -0.226 3.945 4.170 0.000 0.000 0.246 122 I C 2.340 178.507 176.117 0.082 0.000 1.106 122 I CA 1.220 62.580 61.300 0.100 0.000 1.411 122 I CB -0.559 37.467 38.000 0.044 0.000 1.082 122 I HN -0.184 nan 8.210 nan 0.000 0.420 123 T N 0.756 115.338 114.554 0.046 0.000 2.746 123 T HA -0.209 4.141 4.350 0.000 0.000 0.267 123 T C 1.662 176.396 174.700 0.057 0.000 1.039 123 T CA 1.520 63.632 62.100 0.021 0.000 1.142 123 T CB -0.361 68.492 68.868 -0.025 0.000 0.866 123 T HN 0.298 nan 8.240 nan 0.000 0.444 124 F N 1.353 121.284 119.950 -0.032 0.000 2.069 124 F HA -0.185 4.342 4.527 0.000 0.000 0.298 124 F C 2.500 178.342 175.800 0.069 0.000 1.113 124 F CA 1.052 59.069 58.000 0.027 0.000 1.214 124 F CB -0.823 38.249 39.000 0.121 0.000 0.978 124 F HN 0.151 nan 8.300 nan 0.000 0.474 125 C N 0.648 120.047 119.300 0.165 0.000 2.413 125 C HA -0.214 4.246 4.460 0.000 0.000 0.276 125 C C 2.740 177.684 174.990 -0.076 0.000 1.248 125 C CA 1.461 60.497 59.018 0.030 0.000 1.742 125 C CB -1.388 26.448 27.740 0.159 0.000 2.017 125 C HN 0.592 nan 8.230 nan 0.000 0.481 126 Q N -0.076 119.703 119.800 -0.035 0.000 2.124 126 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 126 Q C 2.485 178.435 176.000 -0.084 0.000 0.977 126 Q CA 1.850 57.627 55.803 -0.044 0.000 0.850 126 Q CB -0.294 28.432 28.738 -0.020 0.000 0.901 126 Q HN 0.690 nan 8.270 nan 0.000 0.429 127 S N 0.120 115.745 115.700 -0.125 0.000 2.368 127 S HA -0.097 4.373 4.470 0.000 0.000 0.224 127 S C 1.870 176.363 174.600 -0.178 0.000 1.029 127 S CA 0.739 58.856 58.200 -0.139 0.000 0.988 127 S CB -0.040 63.075 63.200 -0.141 0.000 0.838 127 S HN 0.263 nan 8.310 nan 0.000 0.462 128 I N 1.536 121.933 120.570 -0.288 0.000 2.315 128 I HA -0.100 4.070 4.170 0.000 0.000 0.248 128 I C 2.218 178.247 176.117 -0.146 0.000 1.117 128 I CA 1.121 62.263 61.300 -0.264 0.000 1.404 128 I CB -1.338 36.418 38.000 -0.407 0.000 1.071 128 I HN 0.340 nan 8.210 nan 0.000 0.419 129 I N 0.576 121.075 120.570 -0.118 0.000 2.286 129 I HA -0.255 3.915 4.170 0.000 0.000 0.248 129 I C 2.582 178.665 176.117 -0.056 0.000 1.115 129 I CA 1.104 62.364 61.300 -0.067 0.000 1.392 129 I CB -0.245 37.728 38.000 -0.044 0.000 1.065 129 I HN 0.106 nan 8.210 nan 0.000 0.418 130 S N -0.309 115.353 115.700 -0.063 0.000 2.447 130 S HA -0.074 4.396 4.470 0.000 0.000 0.233 130 S C 1.103 175.675 174.600 -0.047 0.000 1.006 130 S CA 1.276 59.446 58.200 -0.049 0.000 0.957 130 S CB -0.374 62.797 63.200 -0.049 0.000 0.773 130 S HN 0.624 nan 8.310 nan 0.000 0.507 131 T N 0.000 114.518 114.554 -0.059 0.000 3.816 131 T HA 0.000 4.350 4.350 0.000 0.000 0.228 131 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 131 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658