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 3l8r_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNTEELQVAA FEIILNSGNA RSIVHEAFDA MREKNYILAE QKLQEANDEL DATA SEQUENCE LKAHQAQTDL LQEYASGTEI KIEIIMVHAQ DHLMTTMTLR EVAIEMLELY DATA SEQUENCE KK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 N N 0.851 119.563 118.700 0.019 0.000 2.493 2 N HA 0.344 5.084 4.740 0.000 0.000 0.275 2 N C 0.323 175.841 175.510 0.015 0.000 1.186 2 N CA -0.157 52.902 53.050 0.015 0.000 0.978 2 N CB 0.577 39.069 38.487 0.009 0.000 1.184 2 N HN 0.642 nan 8.380 nan 0.000 0.487 3 T N 0.453 115.014 114.554 0.011 0.000 2.721 3 T HA -0.196 4.154 4.350 0.000 0.000 0.268 3 T C 1.044 175.747 174.700 0.005 0.000 1.038 3 T CA 1.919 64.024 62.100 0.009 0.000 1.145 3 T CB -0.153 68.717 68.868 0.003 0.000 0.858 3 T HN 0.570 nan 8.240 nan 0.000 0.459 4 E N 1.048 121.249 120.200 0.001 0.000 1.999 4 E HA -0.060 4.290 4.350 0.000 0.000 0.194 4 E C 2.367 178.970 176.600 0.004 0.000 0.995 4 E CA 1.022 57.419 56.400 -0.005 0.000 0.825 4 E CB -0.338 29.357 29.700 -0.008 0.000 0.777 4 E HN 0.503 nan 8.360 nan 0.000 0.459 5 E N 0.278 120.484 120.200 0.011 0.000 2.113 5 E HA -0.274 4.076 4.350 0.000 0.000 0.210 5 E C 2.185 178.803 176.600 0.030 0.000 1.040 5 E CA 1.434 57.846 56.400 0.020 0.000 0.847 5 E CB -0.347 29.366 29.700 0.022 0.000 0.755 5 E HN 0.179 nan 8.360 nan 0.000 0.459 6 L N 0.565 121.805 121.223 0.029 0.000 1.990 6 L HA -0.292 4.048 4.340 0.000 0.000 0.213 6 L C 2.732 179.629 176.870 0.045 0.000 1.072 6 L CA 1.546 56.407 54.840 0.036 0.000 0.755 6 L CB -0.559 41.520 42.059 0.032 0.000 0.889 6 L HN 0.238 nan 8.230 nan 0.000 0.432 7 Q N -0.621 119.200 119.800 0.035 0.000 2.112 7 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 7 Q C 2.293 178.339 176.000 0.076 0.000 0.987 7 Q CA 1.814 57.642 55.803 0.042 0.000 0.858 7 Q CB -0.272 28.463 28.738 -0.005 0.000 0.905 7 Q HN 0.407 nan 8.270 nan 0.000 0.420 8 V N 0.732 120.678 119.914 0.054 0.000 2.343 8 V HA -0.275 3.845 4.120 0.000 0.000 0.247 8 V C 2.219 178.386 176.094 0.123 0.000 1.051 8 V CA 1.824 64.173 62.300 0.082 0.000 1.036 8 V CB -1.000 30.850 31.823 0.045 0.000 0.654 8 V HN 0.392 nan 8.190 nan 0.000 0.451 9 A N 0.056 122.927 122.820 0.086 0.000 1.872 9 A HA -0.011 4.309 4.320 0.000 0.000 0.214 9 A C 2.478 180.109 177.584 0.078 0.000 1.187 9 A CA 1.860 53.940 52.037 0.072 0.000 0.614 9 A CB -0.947 18.084 19.000 0.051 0.000 0.826 9 A HN 0.546 nan 8.150 nan 0.000 0.442 10 A N -0.888 121.985 122.820 0.088 0.000 1.881 10 A HA -0.248 4.072 4.320 0.000 0.000 0.219 10 A C 2.123 179.783 177.584 0.127 0.000 1.215 10 A CA 1.974 54.070 52.037 0.098 0.000 0.648 10 A CB -1.033 18.036 19.000 0.115 0.000 0.832 10 A HN 0.653 nan 8.150 nan 0.000 0.455 11 F N 0.050 120.002 119.950 0.004 0.000 2.171 11 F HA -0.140 4.387 4.527 0.000 0.000 0.300 11 F C 2.373 178.166 175.800 -0.012 0.000 1.090 11 F CA 2.012 60.011 58.000 -0.003 0.000 1.293 11 F CB -0.050 38.948 39.000 -0.002 0.000 1.013 11 F HN 0.429 nan 8.300 nan 0.000 0.486 12 E N 0.288 120.562 120.200 0.122 0.000 2.153 12 E HA -0.216 4.134 4.350 0.000 0.000 0.194 12 E C 2.212 178.786 176.600 -0.043 0.000 0.988 12 E CA 1.370 57.789 56.400 0.032 0.000 0.811 12 E CB -0.167 29.569 29.700 0.061 0.000 0.746 12 E HN 0.495 nan 8.360 nan 0.000 0.466 13 I N 0.240 120.788 120.570 -0.037 0.000 2.353 13 I HA -0.238 3.932 4.170 0.000 0.000 0.248 13 I C 2.055 178.099 176.117 -0.121 0.000 1.119 13 I CA 0.743 62.009 61.300 -0.057 0.000 1.417 13 I CB -0.008 37.970 38.000 -0.036 0.000 1.078 13 I HN 0.152 nan 8.210 nan 0.000 0.421 14 I N -0.441 120.010 120.570 -0.198 0.000 2.233 14 I HA -0.253 3.917 4.170 0.000 0.000 0.243 14 I C 2.268 178.138 176.117 -0.411 0.000 1.093 14 I CA 0.878 61.971 61.300 -0.345 0.000 1.380 14 I CB -0.220 37.578 38.000 -0.338 0.000 1.067 14 I HN 0.125 nan 8.210 nan 0.000 0.413 15 L N 0.796 121.774 121.223 -0.409 0.000 1.989 15 L HA -0.253 4.087 4.340 0.000 0.000 0.211 15 L C 2.099 178.863 176.870 -0.178 0.000 1.071 15 L CA 2.077 56.722 54.840 -0.326 0.000 0.749 15 L CB -1.311 40.554 42.059 -0.323 0.000 0.890 15 L HN 0.284 nan 8.230 nan 0.000 0.431 16 N N -1.760 116.868 118.700 -0.120 0.000 2.142 16 N HA -0.168 4.572 4.740 0.000 0.000 0.186 16 N C 1.940 177.433 175.510 -0.028 0.000 1.023 16 N CA 1.218 54.236 53.050 -0.054 0.000 0.852 16 N CB -0.128 38.343 38.487 -0.027 0.000 0.998 16 N HN 0.294 nan 8.380 nan 0.000 0.424 17 S N 0.048 115.729 115.700 -0.033 0.000 2.383 17 S HA -0.042 4.428 4.470 0.000 0.000 0.227 17 S C 2.075 176.738 174.600 0.106 0.000 1.026 17 S CA 1.394 59.623 58.200 0.049 0.000 0.981 17 S CB -0.660 62.591 63.200 0.085 0.000 0.818 17 S HN 0.411 nan 8.310 nan 0.000 0.472 18 G N 1.600 110.368 108.800 -0.052 0.000 2.421 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 18 G C 1.518 176.446 174.900 0.045 0.000 1.171 18 G CA 1.062 46.147 45.100 -0.024 0.000 0.775 18 G HN 0.600 nan 8.290 nan 0.000 0.543 19 N N 1.356 120.053 118.700 -0.004 0.000 2.069 19 N HA -0.074 4.666 4.740 0.000 0.000 0.191 19 N C 2.443 177.978 175.510 0.042 0.000 1.031 19 N CA 1.840 54.899 53.050 0.014 0.000 0.852 19 N CB -0.570 37.914 38.487 -0.005 0.000 1.018 19 N HN 0.247 nan 8.380 nan 0.000 0.423 20 A N 0.610 123.456 122.820 0.042 0.000 1.940 20 A HA -0.173 4.147 4.320 0.000 0.000 0.219 20 A C 2.310 179.931 177.584 0.062 0.000 1.176 20 A CA 1.549 53.612 52.037 0.043 0.000 0.631 20 A CB -0.673 18.351 19.000 0.040 0.000 0.814 20 A HN 0.393 nan 8.150 nan 0.000 0.446 21 R N 0.134 120.695 120.500 0.102 0.000 2.081 21 R HA -0.135 4.205 4.340 0.000 0.000 0.235 21 R C 2.505 178.915 176.300 0.183 0.000 1.131 21 R CA 1.850 58.028 56.100 0.130 0.000 0.960 21 R CB -0.272 30.135 30.300 0.178 0.000 0.856 21 R HN 0.699 nan 8.270 nan 0.000 0.436 22 S N -0.183 115.617 115.700 0.168 0.000 2.447 22 S HA -0.069 4.402 4.470 0.000 0.000 0.233 22 S C 1.901 176.584 174.600 0.138 0.000 1.006 22 S CA 0.816 59.119 58.200 0.171 0.000 0.957 22 S CB -0.268 62.992 63.200 0.101 0.000 0.773 22 S HN 0.323 nan 8.310 nan 0.000 0.507 23 I N 0.924 121.546 120.570 0.085 0.000 2.480 23 I HA -0.035 4.135 4.170 0.000 0.000 0.251 23 I C 2.308 178.436 176.117 0.019 0.000 1.124 23 I CA 0.496 61.823 61.300 0.045 0.000 1.444 23 I CB -0.359 37.653 38.000 0.019 0.000 1.098 23 I HN 0.187 nan 8.210 nan 0.000 0.428 24 V N 0.779 120.693 119.914 0.001 0.000 2.287 24 V HA -0.314 3.806 4.120 0.000 0.000 0.248 24 V C 2.523 178.587 176.094 -0.050 0.000 1.053 24 V CA 1.876 64.121 62.300 -0.092 0.000 1.027 24 V CB -0.985 30.780 31.823 -0.097 0.000 0.646 24 V HN 0.436 nan 8.190 nan 0.000 0.447 25 H N 0.190 119.352 119.070 0.155 0.000 2.387 25 H HA -0.163 4.393 4.556 0.000 0.000 0.299 25 H C 2.419 177.833 175.328 0.143 0.000 1.099 25 H CA 1.861 58.051 56.048 0.238 0.000 1.315 25 H CB -0.028 29.835 29.762 0.167 0.000 1.380 25 H HN 0.580 nan 8.280 nan 0.000 0.513 26 E N 0.246 120.543 120.200 0.162 0.000 2.153 26 E HA -0.110 4.240 4.350 0.000 0.000 0.194 26 E C 2.388 179.009 176.600 0.034 0.000 0.988 26 E CA 0.774 57.226 56.400 0.086 0.000 0.811 26 E CB 0.054 29.782 29.700 0.047 0.000 0.746 26 E HN 0.409 nan 8.360 nan 0.000 0.466 27 A N 0.425 123.223 122.820 -0.037 0.000 1.898 27 A HA -0.147 4.173 4.320 0.000 0.000 0.216 27 A C 1.787 179.286 177.584 -0.143 0.000 1.181 27 A CA 0.989 52.942 52.037 -0.140 0.000 0.620 27 A CB -0.597 18.241 19.000 -0.271 0.000 0.819 27 A HN 0.172 nan 8.150 nan 0.000 0.442 28 F N 0.859 120.814 119.950 0.007 0.000 2.171 28 F HA -0.139 4.388 4.527 0.000 0.000 0.300 28 F C 2.109 177.912 175.800 0.004 0.000 1.090 28 F CA 1.503 59.516 58.000 0.021 0.000 1.293 28 F CB -0.381 38.663 39.000 0.072 0.000 1.013 28 F HN 0.218 nan 8.300 nan 0.000 0.486 29 D N 0.131 120.652 120.400 0.200 0.000 2.084 29 D HA -0.164 4.476 4.640 0.000 0.000 0.194 29 D C 2.430 178.743 176.300 0.022 0.000 0.990 29 D CA 1.506 55.570 54.000 0.107 0.000 0.826 29 D CB -0.810 40.046 40.800 0.094 0.000 0.971 29 D HN 0.206 nan 8.370 nan 0.000 0.453 30 A N 0.940 123.756 122.820 -0.007 0.000 1.927 30 A HA -0.257 4.063 4.320 0.000 0.000 0.220 30 A C 2.304 179.816 177.584 -0.121 0.000 1.185 30 A CA 1.947 53.947 52.037 -0.062 0.000 0.639 30 A CB -0.715 18.253 19.000 -0.053 0.000 0.820 30 A HN 0.195 nan 8.150 nan 0.000 0.451 31 M N -1.335 118.181 119.600 -0.141 0.000 2.117 31 M HA -0.161 4.319 4.480 0.000 0.000 0.262 31 M C 2.364 178.357 176.300 -0.512 0.000 1.065 31 M CA 1.606 56.687 55.300 -0.365 0.000 1.114 31 M CB -0.227 32.060 32.600 -0.522 0.000 1.361 31 M HN 0.404 nan 8.290 nan 0.000 0.408 32 R N -0.033 120.336 120.500 -0.217 0.000 2.115 32 R HA -0.096 4.244 4.340 0.000 0.000 0.230 32 R C 1.413 177.689 176.300 -0.041 0.000 1.111 32 R CA 0.842 56.920 56.100 -0.037 0.000 0.976 32 R CB -0.363 29.983 30.300 0.076 0.000 0.870 32 R HN 0.367 nan 8.270 nan 0.000 0.445 33 E N 1.497 121.642 120.200 -0.090 0.000 2.502 33 E HA -0.074 4.276 4.350 0.000 0.000 0.194 33 E C 0.137 176.619 176.600 -0.197 0.000 1.062 33 E CA 0.236 56.575 56.400 -0.101 0.000 0.867 33 E CB -0.063 29.584 29.700 -0.088 0.000 0.888 33 E HN 0.382 nan 8.360 nan 0.000 0.510 34 K N -0.132 120.083 120.400 -0.309 0.000 3.020 34 K HA -0.255 4.065 4.320 0.000 0.000 0.266 34 K C -0.880 175.156 176.600 -0.940 0.000 1.067 34 K CA 0.956 56.798 56.287 -0.741 0.000 0.780 34 K CB -2.979 29.233 32.500 -0.479 0.000 1.220 34 K HN 0.174 nan 8.250 nan 0.000 0.483 35 N N 1.179 119.557 118.700 -0.535 0.000 3.034 35 N HA 0.141 4.881 4.740 0.000 0.000 0.265 35 N C -0.029 175.355 175.510 -0.211 0.000 1.166 35 N CA -0.636 52.210 53.050 -0.340 0.000 1.081 35 N CB 0.157 38.540 38.487 -0.173 0.000 1.378 35 N HN 0.161 nan 8.380 nan 0.000 0.520 36 Y N 0.274 120.531 120.300 -0.072 0.000 2.439 36 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 36 Y C 1.667 177.533 175.900 -0.057 0.000 1.130 36 Y CA 0.080 58.137 58.100 -0.072 0.000 1.254 36 Y CB -0.229 38.206 38.460 -0.042 0.000 1.000 36 Y HN 0.468 nan 8.280 nan 0.000 0.554 37 I N -1.338 119.276 120.570 0.074 0.000 2.353 37 I HA -0.228 3.942 4.170 0.000 0.000 0.248 37 I C 2.217 178.338 176.117 0.006 0.000 1.119 37 I CA 0.604 61.924 61.300 0.033 0.000 1.417 37 I CB -0.245 37.762 38.000 0.012 0.000 1.078 37 I HN 0.143 nan 8.210 nan 0.000 0.421 38 L N 1.137 122.352 121.223 -0.014 0.000 1.994 38 L HA -0.136 4.204 4.340 0.000 0.000 0.208 38 L C 2.611 179.465 176.870 -0.026 0.000 1.071 38 L CA 2.193 57.018 54.840 -0.025 0.000 0.745 38 L CB -0.990 41.045 42.059 -0.039 0.000 0.892 38 L HN 0.205 nan 8.230 nan 0.000 0.431 39 A N -0.617 122.189 122.820 -0.022 0.000 1.859 39 A HA -0.263 4.057 4.320 0.000 0.000 0.217 39 A C 1.468 179.019 177.584 -0.056 0.000 1.198 39 A CA 1.511 53.518 52.037 -0.049 0.000 0.629 39 A CB -0.911 18.070 19.000 -0.032 0.000 0.830 39 A HN 0.520 nan 8.150 nan 0.000 0.446 40 E N -0.837 119.348 120.200 -0.024 0.000 1.881 40 E HA 0.322 4.673 4.350 0.000 0.000 0.264 40 E C 0.176 176.761 176.600 -0.024 0.000 1.243 40 E CA 0.438 56.821 56.400 -0.029 0.000 0.965 40 E CB 0.264 29.959 29.700 -0.009 0.000 1.055 40 E HN 0.410 nan 8.360 nan 0.000 0.412 41 Q N 2.488 122.268 119.800 -0.034 0.000 7.952 41 Q HA -0.083 4.257 4.340 0.000 0.000 0.369 41 Q C 0.881 176.863 176.000 -0.030 0.000 0.943 41 Q CA 1.143 56.931 55.803 -0.026 0.000 0.540 41 Q CB -0.894 27.833 28.738 -0.018 0.000 0.156 41 Q HN 0.334 nan 8.270 nan 0.000 0.899 42 K N 0.901 121.278 120.400 -0.038 0.000 2.097 42 K HA 0.079 4.399 4.320 0.000 0.000 0.206 42 K C 1.745 178.311 176.600 -0.056 0.000 1.049 42 K CA 1.478 57.740 56.287 -0.041 0.000 0.933 42 K CB -0.161 32.312 32.500 -0.045 0.000 0.717 42 K HN 0.294 nan 8.250 nan 0.000 0.442 43 L N 0.256 121.434 121.223 -0.075 0.000 2.083 43 L HA -0.233 4.107 4.340 0.000 0.000 0.209 43 L C 2.349 179.188 176.870 -0.052 0.000 1.083 43 L CA 0.963 55.754 54.840 -0.082 0.000 0.752 43 L CB -0.328 41.671 42.059 -0.099 0.000 0.899 43 L HN 0.227 nan 8.230 nan 0.000 0.433 44 Q N -0.201 119.576 119.800 -0.039 0.000 2.049 44 Q HA -0.208 4.132 4.340 0.000 0.000 0.198 44 Q C 2.011 177.999 176.000 -0.020 0.000 0.971 44 Q CA 1.247 57.034 55.803 -0.027 0.000 0.833 44 Q CB -0.281 28.444 28.738 -0.022 0.000 0.896 44 Q HN 0.469 nan 8.270 nan 0.000 0.434 45 E N 0.063 120.252 120.200 -0.019 0.000 2.147 45 E HA -0.234 4.116 4.350 0.000 0.000 0.199 45 E C 1.627 178.222 176.600 -0.009 0.000 1.005 45 E CA 1.320 57.712 56.400 -0.012 0.000 0.810 45 E CB 0.067 29.761 29.700 -0.010 0.000 0.736 45 E HN 0.308 nan 8.360 nan 0.000 0.460 46 A N 0.543 123.354 122.820 -0.015 0.000 1.898 46 A HA -0.150 4.171 4.320 0.000 0.000 0.214 46 A C 1.891 179.474 177.584 -0.002 0.000 1.183 46 A CA 1.374 53.406 52.037 -0.008 0.000 0.622 46 A CB -0.622 18.365 19.000 -0.021 0.000 0.824 46 A HN 0.330 nan 8.150 nan 0.000 0.444 47 N N 0.988 119.682 118.700 -0.009 0.000 2.025 47 N HA -0.229 4.511 4.740 0.000 0.000 0.194 47 N C 1.345 176.858 175.510 0.004 0.000 1.044 47 N CA 2.165 55.213 53.050 -0.003 0.000 0.851 47 N CB -0.307 38.171 38.487 -0.014 0.000 1.036 47 N HN 0.571 nan 8.380 nan 0.000 0.422 48 D N -0.753 119.646 120.400 -0.001 0.000 2.310 48 D HA -0.120 4.520 4.640 0.000 0.000 0.212 48 D C 1.564 177.870 176.300 0.010 0.000 0.965 48 D CA 0.772 54.773 54.000 0.002 0.000 0.879 48 D CB -0.320 40.479 40.800 -0.003 0.000 0.921 48 D HN 0.305 nan 8.370 nan 0.000 0.510 49 E N -0.388 119.819 120.200 0.011 0.000 2.072 49 E HA 0.012 4.362 4.350 0.000 0.000 0.190 49 E C 1.680 178.296 176.600 0.026 0.000 0.982 49 E CA 0.250 56.659 56.400 0.015 0.000 0.803 49 E CB -0.367 29.340 29.700 0.012 0.000 0.755 49 E HN 0.236 nan 8.360 nan 0.000 0.453 50 L N 0.256 121.500 121.223 0.035 0.000 2.275 50 L HA -0.062 4.278 4.340 0.000 0.000 0.215 50 L C 1.727 178.654 176.870 0.095 0.000 1.119 50 L CA 0.990 55.867 54.840 0.061 0.000 0.790 50 L CB -0.415 41.686 42.059 0.069 0.000 0.919 50 L HN 0.230 nan 8.230 nan 0.000 0.443 51 L N -0.718 120.544 121.223 0.066 0.000 2.265 51 L HA -0.186 4.155 4.340 0.000 0.000 0.215 51 L C 2.329 179.244 176.870 0.075 0.000 1.117 51 L CA 1.456 56.336 54.840 0.068 0.000 0.782 51 L CB -0.943 41.128 42.059 0.021 0.000 0.914 51 L HN 0.355 nan 8.230 nan 0.000 0.441 52 K N -1.002 119.430 120.400 0.053 0.000 2.116 52 K HA -0.014 4.306 4.320 0.000 0.000 0.203 52 K C 2.057 178.683 176.600 0.043 0.000 1.052 52 K CA 1.103 57.414 56.287 0.041 0.000 0.952 52 K CB 0.056 32.571 32.500 0.024 0.000 0.729 52 K HN 0.249 nan 8.250 nan 0.000 0.446 53 A N 0.564 123.408 122.820 0.040 0.000 1.897 53 A HA -0.164 4.156 4.320 0.000 0.000 0.215 53 A C 1.808 179.405 177.584 0.022 0.000 1.181 53 A CA 1.316 53.361 52.037 0.013 0.000 0.620 53 A CB -0.645 18.351 19.000 -0.007 0.000 0.821 53 A HN 0.311 nan 8.150 nan 0.000 0.443 54 H N -1.114 117.959 119.070 0.004 0.000 2.389 54 H HA -0.106 4.451 4.556 0.000 0.000 0.299 54 H C 2.296 177.629 175.328 0.008 0.000 1.081 54 H CA 1.737 57.788 56.048 0.005 0.000 1.345 54 H CB 0.096 29.860 29.762 0.003 0.000 1.393 54 H HN 0.627 nan 8.280 nan 0.000 0.520 55 Q N 0.069 119.966 119.800 0.161 0.000 2.002 55 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 55 Q C 2.470 178.515 176.000 0.075 0.000 0.988 55 Q CA 1.913 57.775 55.803 0.098 0.000 0.843 55 Q CB -0.309 28.466 28.738 0.062 0.000 0.908 55 Q HN 0.548 nan 8.270 nan 0.000 0.420 56 A N 0.456 123.307 122.820 0.052 0.000 1.927 56 A HA -0.345 3.975 4.320 0.000 0.000 0.220 56 A C 2.015 179.618 177.584 0.031 0.000 1.185 56 A CA 2.087 54.146 52.037 0.037 0.000 0.639 56 A CB -0.962 18.054 19.000 0.027 0.000 0.820 56 A HN 0.661 nan 8.150 nan 0.000 0.451 57 Q N -1.173 118.635 119.800 0.012 0.000 2.119 57 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 57 Q C 1.978 177.997 176.000 0.033 0.000 0.972 57 Q CA 1.857 57.655 55.803 -0.009 0.000 0.847 57 Q CB -0.229 28.452 28.738 -0.095 0.000 0.903 57 Q HN 0.638 nan 8.270 nan 0.000 0.433 58 T N 1.450 116.049 114.554 0.075 0.000 2.746 58 T HA -0.135 4.216 4.350 0.000 0.000 0.267 58 T C 1.053 175.792 174.700 0.066 0.000 1.039 58 T CA 1.316 63.467 62.100 0.086 0.000 1.142 58 T CB -0.339 68.595 68.868 0.111 0.000 0.866 58 T HN 0.400 nan 8.240 nan 0.000 0.444 59 D N 1.551 121.985 120.400 0.057 0.000 2.116 59 D HA -0.075 4.565 4.640 0.000 0.000 0.193 59 D C 2.177 178.512 176.300 0.057 0.000 0.998 59 D CA 0.873 54.903 54.000 0.051 0.000 0.836 59 D CB -0.570 40.256 40.800 0.043 0.000 0.951 59 D HN 0.323 nan 8.370 nan 0.000 0.449 60 L N 0.373 121.629 121.223 0.055 0.000 1.990 60 L HA -0.196 4.144 4.340 0.000 0.000 0.213 60 L C 2.755 179.681 176.870 0.093 0.000 1.072 60 L CA 0.911 55.789 54.840 0.064 0.000 0.755 60 L CB -0.531 41.552 42.059 0.040 0.000 0.889 60 L HN 0.040 nan 8.230 nan 0.000 0.432 61 L N -0.864 120.407 121.223 0.080 0.000 2.042 61 L HA -0.273 4.067 4.340 0.000 0.000 0.210 61 L C 2.697 179.650 176.870 0.139 0.000 1.076 61 L CA 1.439 56.343 54.840 0.106 0.000 0.749 61 L CB -0.315 41.790 42.059 0.077 0.000 0.893 61 L HN 0.376 nan 8.230 nan 0.000 0.432 62 Q N -1.031 118.826 119.800 0.095 0.000 2.187 62 Q HA -0.141 4.199 4.340 0.000 0.000 0.199 62 Q C 2.130 178.169 176.000 0.065 0.000 0.957 62 Q CA 0.753 56.600 55.803 0.074 0.000 0.857 62 Q CB 0.209 28.978 28.738 0.052 0.000 0.929 62 Q HN 0.399 nan 8.270 nan 0.000 0.453 63 E N 0.351 120.597 120.200 0.076 0.000 2.001 63 E HA -0.180 4.170 4.350 0.000 0.000 0.195 63 E C 0.215 176.858 176.600 0.071 0.000 1.002 63 E CA 0.684 57.123 56.400 0.064 0.000 0.819 63 E CB -0.509 29.233 29.700 0.071 0.000 0.769 63 E HN 0.293 nan 8.360 nan 0.000 0.454 64 Y N 1.309 121.617 120.300 0.013 0.000 2.804 64 Y HA 0.116 4.666 4.550 0.000 0.000 0.338 64 Y C -0.269 175.638 175.900 0.012 0.000 1.252 64 Y CA 0.483 58.590 58.100 0.012 0.000 1.576 64 Y CB -0.089 38.379 38.460 0.012 0.000 1.223 64 Y HN 0.233 nan 8.280 nan 0.000 0.536 65 A N 4.221 126.769 122.820 -0.453 0.000 2.431 65 A HA 0.329 4.649 4.320 0.000 0.000 0.685 65 A C 0.809 178.319 177.584 -0.124 0.000 0.139 65 A CA 0.336 52.230 52.037 -0.237 0.000 0.034 65 A CB -1.726 17.250 19.000 -0.041 0.000 3.967 65 A HN 2.340 nan 8.150 nan 0.000 0.547 66 S N 0.084 115.706 115.700 -0.131 0.000 1.185 66 S HA 0.326 4.796 4.470 0.000 0.000 0.254 66 S C 1.516 176.044 174.600 -0.119 0.000 0.548 66 S CA 1.283 59.429 58.200 -0.090 0.000 0.931 66 S CB -1.820 61.345 63.200 -0.059 0.000 0.775 66 S HN 3.129 nan 8.310 nan 0.000 0.489 67 G N 1.427 110.124 108.800 -0.172 0.000 2.174 67 G HA2 0.180 4.140 3.960 0.000 0.000 0.140 67 G HA3 0.180 4.140 3.960 0.000 0.000 0.140 67 G C -0.025 174.808 174.900 -0.112 0.000 1.031 67 G CA 0.494 45.488 45.100 -0.177 0.000 0.728 67 G HN 1.780 nan 8.290 nan 0.000 0.496 68 T N 0.329 114.831 114.554 -0.087 0.000 2.817 68 T HA 0.435 4.785 4.350 0.000 0.000 0.295 68 T C 0.339 175.050 174.700 0.018 0.000 0.958 68 T CA 0.042 62.129 62.100 -0.022 0.000 1.157 68 T CB 2.011 70.881 68.868 0.003 0.000 0.898 68 T HN 0.449 nan 8.240 nan 0.000 0.536 69 E N 3.942 124.163 120.200 0.036 0.000 2.299 69 E HA 0.147 4.497 4.350 0.000 0.000 0.272 69 E C -0.848 175.812 176.600 0.101 0.000 1.043 69 E CA -0.361 56.086 56.400 0.080 0.000 0.895 69 E CB 0.345 30.076 29.700 0.051 0.000 1.011 69 E HN 0.676 nan 8.360 nan 0.000 0.432 70 I N 5.045 125.708 120.570 0.156 0.000 2.355 70 I HA 0.214 4.384 4.170 0.000 0.000 0.288 70 I C 0.347 176.508 176.117 0.072 0.000 0.999 70 I CA -0.780 60.584 61.300 0.108 0.000 1.163 70 I CB 1.485 39.553 38.000 0.114 0.000 1.316 70 I HN 0.254 nan 8.210 nan 0.000 0.454 71 K N 7.517 127.946 120.400 0.048 0.000 2.253 71 K HA 0.385 4.705 4.320 0.000 0.000 0.277 71 K C -0.618 175.995 176.600 0.021 0.000 1.053 71 K CA -0.626 55.681 56.287 0.033 0.000 0.892 71 K CB 0.999 33.517 32.500 0.030 0.000 1.102 71 K HN 0.501 nan 8.250 nan 0.000 0.469 72 I N 4.836 125.412 120.570 0.011 0.000 2.396 72 I HA 0.094 4.265 4.170 0.000 0.000 0.289 72 I C 0.697 176.821 176.117 0.011 0.000 1.056 72 I CA 0.036 61.338 61.300 0.004 0.000 1.365 72 I CB 0.878 38.870 38.000 -0.014 0.000 1.407 72 I HN 0.458 nan 8.210 nan 0.000 0.509 73 E N 5.528 125.739 120.200 0.018 0.000 2.249 73 E HA 0.296 4.646 4.350 0.000 0.000 0.263 73 E C 1.037 177.655 176.600 0.030 0.000 0.950 73 E CA -0.607 55.806 56.400 0.022 0.000 0.827 73 E CB 2.218 31.933 29.700 0.025 0.000 1.220 73 E HN 0.568 nan 8.360 nan 0.000 0.411 74 I N -1.430 119.158 120.570 0.031 0.000 2.439 74 I HA -0.151 4.019 4.170 0.000 0.000 0.251 74 I C 1.764 177.923 176.117 0.070 0.000 1.139 74 I CA 0.848 62.173 61.300 0.041 0.000 1.438 74 I CB -0.435 37.580 38.000 0.025 0.000 1.085 74 I HN 0.348 nan 8.210 nan 0.000 0.427 75 I N -0.049 120.560 120.570 0.066 0.000 2.264 75 I HA -0.236 3.934 4.170 0.000 0.000 0.248 75 I C 2.510 178.706 176.117 0.133 0.000 1.111 75 I CA 1.677 63.041 61.300 0.108 0.000 1.382 75 I CB -0.947 37.119 38.000 0.110 0.000 1.060 75 I HN 0.284 nan 8.210 nan 0.000 0.418 76 M N 1.306 120.958 119.600 0.086 0.000 2.067 76 M HA -0.090 4.390 4.480 0.000 0.000 0.260 76 M C 2.290 178.624 176.300 0.058 0.000 1.069 76 M CA 1.775 57.113 55.300 0.063 0.000 1.117 76 M CB -0.525 32.096 32.600 0.035 0.000 1.334 76 M HN 0.110 nan 8.290 nan 0.000 0.407 77 V N -0.180 119.769 119.914 0.058 0.000 2.278 77 V HA -0.352 3.769 4.120 0.000 0.000 0.251 77 V C 2.456 178.594 176.094 0.074 0.000 1.062 77 V CA 2.522 64.851 62.300 0.048 0.000 1.038 77 V CB -1.396 30.458 31.823 0.051 0.000 0.646 77 V HN 0.647 nan 8.190 nan 0.000 0.447 78 H N 0.303 119.387 119.070 0.022 0.000 2.387 78 H HA -0.073 4.483 4.556 0.000 0.000 0.299 78 H C 2.122 177.485 175.328 0.058 0.000 1.090 78 H CA 1.738 57.811 56.048 0.042 0.000 1.332 78 H CB -0.214 29.575 29.762 0.046 0.000 1.386 78 H HN 0.385 nan 8.280 nan 0.000 0.516 79 A N 0.417 123.266 122.820 0.049 0.000 1.855 79 A HA -0.210 4.110 4.320 0.000 0.000 0.215 79 A C 2.288 179.843 177.584 -0.048 0.000 1.191 79 A CA 1.694 53.722 52.037 -0.016 0.000 0.613 79 A CB -0.608 18.405 19.000 0.021 0.000 0.829 79 A HN 0.636 nan 8.150 nan 0.000 0.442 80 Q N -0.406 119.370 119.800 -0.040 0.000 2.061 80 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 80 Q C 1.683 177.637 176.000 -0.077 0.000 0.984 80 Q CA 1.518 57.283 55.803 -0.062 0.000 0.846 80 Q CB -0.361 28.348 28.738 -0.050 0.000 0.902 80 Q HN 0.580 nan 8.270 nan 0.000 0.421 81 D N -0.076 120.276 120.400 -0.081 0.000 2.106 81 D HA -0.195 4.445 4.640 0.000 0.000 0.191 81 D C 1.766 177.976 176.300 -0.149 0.000 0.997 81 D CA 1.483 55.418 54.000 -0.108 0.000 0.834 81 D CB -0.386 40.346 40.800 -0.113 0.000 0.956 81 D HN 0.331 nan 8.370 nan 0.000 0.448 82 H N -0.436 118.476 119.070 -0.263 0.000 2.319 82 H HA -0.114 4.442 4.556 0.000 0.000 0.299 82 H C 2.035 177.280 175.328 -0.139 0.000 1.092 82 H CA 1.461 57.372 56.048 -0.229 0.000 1.302 82 H CB -0.180 29.407 29.762 -0.291 0.000 1.373 82 H HN 0.058 nan 8.280 nan 0.000 0.497 83 L N -0.474 120.744 121.223 -0.008 0.000 2.027 83 L HA -0.150 4.190 4.340 0.000 0.000 0.206 83 L C 1.880 178.703 176.870 -0.078 0.000 1.074 83 L CA 1.648 56.459 54.840 -0.049 0.000 0.745 83 L CB -0.479 41.508 42.059 -0.121 0.000 0.898 83 L HN 0.297 nan 8.230 nan 0.000 0.433 84 M N -0.359 119.185 119.600 -0.094 0.000 2.132 84 M HA -0.108 4.372 4.480 0.000 0.000 0.263 84 M C 2.349 178.613 176.300 -0.061 0.000 1.065 84 M CA 2.029 57.286 55.300 -0.072 0.000 1.122 84 M CB -1.783 30.777 32.600 -0.066 0.000 1.365 84 M HN 0.611 nan 8.290 nan 0.000 0.411 85 T N -2.236 112.262 114.554 -0.093 0.000 2.788 85 T HA -0.099 4.251 4.350 0.000 0.000 0.268 85 T C 1.784 176.434 174.700 -0.083 0.000 1.044 85 T CA 1.959 64.002 62.100 -0.095 0.000 1.139 85 T CB -0.870 67.917 68.868 -0.135 0.000 0.867 85 T HN 0.278 nan 8.240 nan 0.000 0.454 86 T N 2.375 116.871 114.554 -0.097 0.000 2.674 86 T HA -0.041 4.309 4.350 0.000 0.000 0.265 86 T C 1.894 176.587 174.700 -0.012 0.000 1.039 86 T CA 1.639 63.710 62.100 -0.049 0.000 1.150 86 T CB -0.504 68.361 68.868 -0.007 0.000 0.864 86 T HN 0.476 nan 8.240 nan 0.000 0.427 87 M N 1.286 120.887 119.600 0.003 0.000 2.082 87 M HA -0.212 4.268 4.480 0.000 0.000 0.258 87 M C 2.137 178.447 176.300 0.017 0.000 1.069 87 M CA 2.020 57.339 55.300 0.031 0.000 1.102 87 M CB -0.858 31.785 32.600 0.071 0.000 1.336 87 M HN 0.200 nan 8.290 nan 0.000 0.404 88 T N 1.727 116.284 114.554 0.006 0.000 2.665 88 T HA -0.210 4.140 4.350 0.000 0.000 0.268 88 T C 1.671 176.379 174.700 0.013 0.000 1.035 88 T CA 1.880 63.983 62.100 0.005 0.000 1.151 88 T CB -0.600 68.265 68.868 -0.005 0.000 0.862 88 T HN 0.469 nan 8.240 nan 0.000 0.438 89 L N 1.174 122.401 121.223 0.008 0.000 2.131 89 L HA 0.010 4.350 4.340 0.000 0.000 0.210 89 L C 2.523 179.422 176.870 0.048 0.000 1.092 89 L CA 1.663 56.525 54.840 0.036 0.000 0.759 89 L CB -0.427 41.638 42.059 0.010 0.000 0.903 89 L HN 0.116 nan 8.230 nan 0.000 0.435 90 R N -0.516 119.987 120.500 0.004 0.000 2.073 90 R HA -0.133 4.207 4.340 0.000 0.000 0.229 90 R C 2.061 178.343 176.300 -0.030 0.000 1.120 90 R CA 1.542 57.622 56.100 -0.033 0.000 0.967 90 R CB -0.269 30.015 30.300 -0.027 0.000 0.862 90 R HN 0.476 nan 8.270 nan 0.000 0.436 91 E N -0.011 120.186 120.200 -0.004 0.000 2.110 91 E HA -0.157 4.193 4.350 0.000 0.000 0.193 91 E C 1.974 178.581 176.600 0.011 0.000 0.988 91 E CA 1.472 57.871 56.400 -0.002 0.000 0.804 91 E CB 0.088 29.792 29.700 0.006 0.000 0.745 91 E HN 0.170 nan 8.360 nan 0.000 0.458 92 V N 1.264 121.202 119.914 0.040 0.000 2.307 92 V HA -0.253 3.867 4.120 0.000 0.000 0.245 92 V C 2.335 178.492 176.094 0.104 0.000 1.045 92 V CA 1.764 64.112 62.300 0.080 0.000 1.024 92 V CB -0.693 31.198 31.823 0.113 0.000 0.651 92 V HN 0.320 nan 8.190 nan 0.000 0.449 93 A N 0.104 122.971 122.820 0.079 0.000 1.892 93 A HA -0.257 4.063 4.320 0.000 0.000 0.218 93 A C 2.170 179.672 177.584 -0.137 0.000 1.188 93 A CA 2.283 54.210 52.037 -0.183 0.000 0.631 93 A CB -0.698 17.919 19.000 -0.638 0.000 0.822 93 A HN 0.508 nan 8.150 nan 0.000 0.447 94 I N -0.304 120.209 120.570 -0.095 0.000 2.145 94 I HA -0.309 3.861 4.170 0.000 0.000 0.244 94 I C 2.498 178.597 176.117 -0.030 0.000 1.075 94 I CA 1.704 62.965 61.300 -0.064 0.000 1.332 94 I CB -0.333 37.639 38.000 -0.046 0.000 1.033 94 I HN 0.315 nan 8.210 nan 0.000 0.410 95 E N -0.097 120.102 120.200 -0.002 0.000 2.107 95 E HA -0.206 4.144 4.350 0.000 0.000 0.191 95 E C 2.099 178.715 176.600 0.028 0.000 0.982 95 E CA 1.215 57.621 56.400 0.010 0.000 0.809 95 E CB -0.313 29.397 29.700 0.017 0.000 0.756 95 E HN 0.445 nan 8.360 nan 0.000 0.459 96 M N 0.379 120.026 119.600 0.077 0.000 2.159 96 M HA -0.134 4.346 4.480 0.000 0.000 0.263 96 M C 2.024 178.428 176.300 0.174 0.000 1.063 96 M CA 0.703 56.093 55.300 0.151 0.000 1.110 96 M CB -0.076 32.719 32.600 0.324 0.000 1.374 96 M HN 0.115 nan 8.290 nan 0.000 0.411 97 L N 0.387 121.658 121.223 0.081 0.000 1.989 97 L HA -0.197 4.143 4.340 0.000 0.000 0.211 97 L C 2.135 178.982 176.870 -0.039 0.000 1.071 97 L CA 1.984 56.836 54.840 0.020 0.000 0.749 97 L CB -1.063 40.959 42.059 -0.062 0.000 0.890 97 L HN 0.269 nan 8.230 nan 0.000 0.431 98 E N -0.103 120.072 120.200 -0.042 0.000 2.070 98 E HA -0.286 4.064 4.350 0.000 0.000 0.197 98 E C 2.365 178.924 176.600 -0.069 0.000 1.004 98 E CA 1.731 58.094 56.400 -0.062 0.000 0.805 98 E CB -0.736 28.940 29.700 -0.040 0.000 0.744 98 E HN 0.546 nan 8.360 nan 0.000 0.451 99 L N -0.139 121.056 121.223 -0.046 0.000 2.083 99 L HA -0.199 4.141 4.340 0.000 0.000 0.209 99 L C 2.241 179.051 176.870 -0.100 0.000 1.083 99 L CA 1.183 55.980 54.840 -0.073 0.000 0.752 99 L CB -0.277 41.732 42.059 -0.083 0.000 0.899 99 L HN 0.161 nan 8.230 nan 0.000 0.433 100 Y N 0.710 120.916 120.300 -0.157 0.000 2.465 100 Y HA -0.173 4.378 4.550 0.000 0.000 0.289 100 Y C 0.998 176.681 175.900 -0.361 0.000 1.150 100 Y CA 1.023 58.992 58.100 -0.218 0.000 1.293 100 Y CB -0.090 38.208 38.460 -0.271 0.000 0.977 100 Y HN 0.111 nan 8.280 nan 0.000 0.556 101 K N 1.883 122.156 120.400 -0.213 0.000 2.229 101 K HA 0.153 4.473 4.320 0.000 0.000 0.247 101 K C 0.067 176.637 176.600 -0.050 0.000 1.117 101 K CA -0.425 55.767 56.287 -0.158 0.000 1.036 101 K CB 0.520 32.912 32.500 -0.181 0.000 1.654 101 K HN 0.122 nan 8.250 nan 0.000 0.405 102 K N 0.000 120.396 120.400 -0.007 0.000 2.780 102 K HA 0.000 4.320 4.320 0.000 0.000 0.191 102 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 102 K CB 0.000 32.506 32.500 0.010 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543