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 2izv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPELP DATA SEQUENCE DVMKP 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 D N 2.756 123.133 120.400 -0.038 0.000 2.255 2 D HA 0.706 5.346 4.640 -0.000 0.000 0.249 2 D C 0.216 176.340 176.300 -0.294 0.000 1.078 2 D CA 0.207 54.078 54.000 -0.216 0.000 0.896 2 D CB 2.369 43.006 40.800 -0.273 0.000 1.194 2 D HN 1.200 nan 8.370 nan 0.000 0.429 3 V N -0.604 119.048 119.914 -0.437 0.000 2.715 3 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 3 V C -0.942 174.783 176.094 -0.614 0.000 1.054 3 V CA -0.866 61.242 62.300 -0.319 0.000 0.928 3 V CB 1.467 33.243 31.823 -0.078 0.000 1.007 3 V HN 0.247 nan 8.190 nan 0.000 0.437 4 F N 3.560 123.510 119.950 -0.000 0.000 2.482 4 F HA 0.834 5.361 4.527 -0.000 0.000 0.331 4 F C -0.099 175.676 175.800 -0.042 0.000 1.115 4 F CA -0.610 57.391 58.000 0.001 0.000 0.955 4 F CB 1.880 40.907 39.000 0.045 0.000 1.136 4 F HN 0.381 nan 8.300 nan 0.000 0.452 5 L N 3.369 124.618 121.223 0.043 0.000 2.350 5 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 5 L C -0.884 175.893 176.870 -0.155 0.000 1.015 5 L CA -0.930 53.841 54.840 -0.115 0.000 0.821 5 L CB 2.665 44.569 42.059 -0.258 0.000 1.370 5 L HN 0.572 nan 8.230 nan 0.000 0.416 6 M N 3.101 122.560 119.600 -0.236 0.000 2.085 6 M HA 0.502 4.982 4.480 -0.000 0.000 0.309 6 M C -0.996 175.160 176.300 -0.239 0.000 0.947 6 M CA -0.326 54.741 55.300 -0.388 0.000 0.918 6 M CB 1.819 34.174 32.600 -0.409 0.000 1.504 6 M HN 0.355 nan 8.290 nan 0.000 0.420 7 I N 4.190 124.637 120.570 -0.206 0.000 2.331 7 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 7 I C -0.120 175.928 176.117 -0.115 0.000 0.998 7 I CA -0.500 60.719 61.300 -0.136 0.000 1.267 7 I CB 0.746 38.683 38.000 -0.106 0.000 1.386 7 I HN 0.621 nan 8.210 nan 0.000 0.476 8 R N 5.958 126.399 120.500 -0.098 0.000 2.628 8 R HA 0.705 5.045 4.340 -0.000 0.000 0.288 8 R C -0.776 175.467 176.300 -0.095 0.000 0.980 8 R CA -0.975 55.073 56.100 -0.087 0.000 0.891 8 R CB 3.004 33.246 30.300 -0.096 0.000 1.188 8 R HN 0.588 nan 8.270 nan 0.000 0.450 9 R N 2.304 122.750 120.500 -0.090 0.000 2.515 9 R HA 0.253 4.593 4.340 -0.000 0.000 0.278 9 R C -0.235 176.073 176.300 0.014 0.000 1.107 9 R CA -0.285 55.748 56.100 -0.111 0.000 0.945 9 R CB 0.739 30.844 30.300 -0.324 0.000 1.219 9 R HN 0.981 nan 8.270 nan 0.000 0.434 10 H N 2.276 121.296 119.070 -0.083 0.000 1.452 10 H HA -0.291 4.265 4.556 -0.000 0.000 0.090 10 H C -0.334 174.979 175.328 -0.025 0.000 0.740 10 H CA 1.635 57.655 56.048 -0.046 0.000 1.901 10 H CB -0.487 29.263 29.762 -0.020 0.000 2.257 10 H HN 0.554 nan 8.280 nan 0.000 0.961 11 K N 1.778 122.280 120.400 0.170 0.000 2.814 11 K HA 0.229 4.549 4.320 -0.000 0.000 0.213 11 K C -0.799 175.871 176.600 0.118 0.000 1.113 11 K CA 0.107 56.466 56.287 0.120 0.000 1.145 11 K CB 0.928 33.493 32.500 0.108 0.000 0.948 11 K HN 0.191 nan 8.250 nan 0.000 0.464 12 T N 0.631 115.241 114.554 0.093 0.000 2.824 12 T HA 0.309 4.659 4.350 -0.000 0.000 0.282 12 T C -0.510 174.229 174.700 0.064 0.000 0.993 12 T CA -0.434 61.712 62.100 0.077 0.000 0.967 12 T CB 1.985 70.877 68.868 0.040 0.000 0.960 12 T HN -0.088 nan 8.240 nan 0.000 0.441 13 T N 3.424 118.033 114.554 0.092 0.000 2.879 13 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 13 T C -0.297 174.421 174.700 0.029 0.000 0.993 13 T CA -0.529 61.593 62.100 0.037 0.000 0.975 13 T CB 0.777 69.707 68.868 0.103 0.000 0.981 13 T HN 0.437 nan 8.240 nan 0.000 0.439 14 I N 3.190 123.726 120.570 -0.057 0.000 2.321 14 I HA 0.392 4.561 4.170 -0.000 0.000 0.291 14 I C -0.711 175.334 176.117 -0.120 0.000 0.998 14 I CA -0.715 60.580 61.300 -0.009 0.000 1.227 14 I CB 0.866 38.861 38.000 -0.009 0.000 1.368 14 I HN 0.539 nan 8.210 nan 0.000 0.466 15 F N 4.701 124.673 119.950 0.036 0.000 2.404 15 F HA 0.451 4.978 4.527 -0.000 0.000 0.358 15 F C 0.667 176.492 175.800 0.042 0.000 1.120 15 F CA 0.080 58.108 58.000 0.046 0.000 1.144 15 F CB 1.406 40.436 39.000 0.049 0.000 1.133 15 F HN 0.372 nan 8.300 nan 0.000 0.495 16 T N 2.839 117.477 114.554 0.140 0.000 2.792 16 T HA 0.362 4.712 4.350 -0.000 0.000 0.303 16 T C -1.927 172.788 174.700 0.025 0.000 1.310 16 T CA -0.805 61.345 62.100 0.083 0.000 1.007 16 T CB 1.412 70.287 68.868 0.012 0.000 1.335 16 T HN 0.661 nan 8.240 nan 0.000 0.504 17 D N 0.484 120.850 120.400 -0.058 0.000 2.547 17 D HA 0.735 5.375 4.640 -0.000 0.000 0.231 17 D C -0.864 175.302 176.300 -0.223 0.000 1.099 17 D CA -0.811 53.029 54.000 -0.266 0.000 0.901 17 D CB 2.291 42.795 40.800 -0.493 0.000 1.478 17 D HN 0.802 nan 8.370 nan 0.000 0.471 18 A N 0.528 123.183 122.820 -0.276 0.000 2.602 18 A HA 0.514 4.833 4.320 -0.000 0.000 0.290 18 A C -1.038 176.442 177.584 -0.174 0.000 1.114 18 A CA -0.941 50.990 52.037 -0.176 0.000 0.683 18 A CB 1.562 20.484 19.000 -0.130 0.000 1.281 18 A HN 0.347 nan 8.150 nan 0.000 0.416 19 K N 0.695 121.034 120.400 -0.102 0.000 2.202 19 K HA 0.155 4.475 4.320 -0.000 0.000 0.264 19 K C 0.900 177.472 176.600 -0.047 0.000 1.010 19 K CA -0.134 56.110 56.287 -0.073 0.000 0.940 19 K CB 1.075 33.553 32.500 -0.037 0.000 0.983 19 K HN 0.900 nan 8.250 nan 0.000 0.475 20 E N 1.007 121.192 120.200 -0.025 0.000 2.171 20 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 20 E C 1.006 177.621 176.600 0.024 0.000 0.997 20 E CA 1.700 58.109 56.400 0.014 0.000 0.810 20 E CB 0.243 29.957 29.700 0.025 0.000 0.738 20 E HN 0.604 nan 8.360 nan 0.000 0.467 21 S N -0.266 115.441 115.700 0.012 0.000 2.558 21 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 21 S C 0.862 175.473 174.600 0.018 0.000 0.975 21 S CA 0.024 58.234 58.200 0.016 0.000 0.912 21 S CB 0.075 63.281 63.200 0.011 0.000 0.776 21 S HN 0.201 nan 8.310 nan 0.000 0.526 22 S N 2.349 118.057 115.700 0.013 0.000 2.593 22 S HA 0.439 4.908 4.470 -0.000 0.000 0.269 22 S C 0.371 174.994 174.600 0.039 0.000 1.334 22 S CA -0.206 58.006 58.200 0.020 0.000 1.015 22 S CB 0.499 63.699 63.200 -0.000 0.000 0.912 22 S HN 0.550 nan 8.310 nan 0.000 0.541 23 T N -1.158 113.431 114.554 0.058 0.000 2.902 23 T HA 0.376 4.725 4.350 -0.000 0.000 0.280 23 T C 1.258 176.012 174.700 0.089 0.000 0.992 23 T CA -0.750 61.399 62.100 0.082 0.000 1.015 23 T CB 0.805 69.739 68.868 0.109 0.000 1.044 23 T HN 0.409 nan 8.240 nan 0.000 0.520 24 V N 0.863 120.838 119.914 0.100 0.000 2.490 24 V HA -0.048 4.072 4.120 -0.000 0.000 0.250 24 V C 1.997 178.145 176.094 0.090 0.000 1.061 24 V CA 1.720 64.070 62.300 0.084 0.000 1.064 24 V CB -1.271 30.600 31.823 0.081 0.000 0.670 24 V HN 0.875 nan 8.190 nan 0.000 0.461 25 F N 1.248 121.197 119.950 -0.002 0.000 2.146 25 F HA -0.129 4.398 4.527 0.000 0.000 0.298 25 F C 2.370 178.170 175.800 0.001 0.000 1.096 25 F CA 1.907 59.907 58.000 0.000 0.000 1.275 25 F CB -0.137 38.863 39.000 0.001 0.000 1.008 25 F HN 0.177 nan 8.300 nan 0.000 0.480 26 E N -0.052 120.216 120.200 0.113 0.000 2.160 26 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 26 E C 2.034 178.593 176.600 -0.069 0.000 0.991 26 E CA 1.213 57.625 56.400 0.020 0.000 0.810 26 E CB -0.329 29.411 29.700 0.066 0.000 0.742 26 E HN 0.347 nan 8.360 nan 0.000 0.466 27 L N 1.424 122.610 121.223 -0.062 0.000 2.093 27 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 27 L C 1.758 178.561 176.870 -0.112 0.000 1.085 27 L CA 1.732 56.522 54.840 -0.083 0.000 0.755 27 L CB -0.059 41.955 42.059 -0.075 0.000 0.904 27 L HN -0.110 nan 8.230 nan 0.000 0.435 28 K N -0.931 119.370 120.400 -0.165 0.000 2.209 28 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 28 K C 2.134 178.595 176.600 -0.232 0.000 1.048 28 K CA 1.108 57.275 56.287 -0.200 0.000 0.940 28 K CB -0.113 32.215 32.500 -0.286 0.000 0.729 28 K HN 0.344 nan 8.250 nan 0.000 0.451 29 R N 0.436 120.764 120.500 -0.286 0.000 2.090 29 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 29 R C 2.203 178.440 176.300 -0.104 0.000 1.110 29 R CA 0.764 56.743 56.100 -0.202 0.000 0.973 29 R CB -0.185 30.011 30.300 -0.174 0.000 0.869 29 R HN 0.129 nan 8.270 nan 0.000 0.440 30 I N 0.653 121.171 120.570 -0.086 0.000 2.163 30 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 30 I C 2.377 178.472 176.117 -0.037 0.000 1.085 30 I CA 1.412 62.681 61.300 -0.052 0.000 1.347 30 I CB -0.944 37.025 38.000 -0.051 0.000 1.044 30 I HN -0.051 nan 8.210 nan 0.000 0.408 31 V N 0.827 120.718 119.914 -0.038 0.000 2.490 31 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 31 V C 2.526 178.626 176.094 0.010 0.000 1.061 31 V CA 1.742 64.044 62.300 0.002 0.000 1.064 31 V CB -0.755 31.083 31.823 0.025 0.000 0.670 31 V HN 0.489 nan 8.190 nan 0.000 0.461 32 E N 0.668 120.850 120.200 -0.029 0.000 2.106 32 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 32 E C 2.264 178.844 176.600 -0.033 0.000 0.984 32 E CA 1.298 57.673 56.400 -0.041 0.000 0.806 32 E CB -0.337 29.319 29.700 -0.073 0.000 0.750 32 E HN 0.574 nan 8.360 nan 0.000 0.458 33 G N 0.962 109.746 108.800 -0.027 0.000 2.403 33 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 33 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 33 G C 1.538 176.434 174.900 -0.006 0.000 1.154 33 G CA 0.643 45.732 45.100 -0.017 0.000 0.784 33 G HN 0.216 nan 8.290 nan 0.000 0.538 34 I N -0.170 120.402 120.570 0.004 0.000 2.206 34 I HA 0.040 4.210 4.170 -0.000 0.000 0.239 34 I C 2.352 178.482 176.117 0.023 0.000 1.078 34 I CA 0.861 62.172 61.300 0.018 0.000 1.367 34 I CB -0.091 37.927 38.000 0.030 0.000 1.078 34 I HN 0.044 nan 8.210 nan 0.000 0.413 35 L N -0.197 121.047 121.223 0.034 0.000 2.585 35 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 35 L C 0.273 177.119 176.870 -0.040 0.000 1.113 35 L CA 0.037 54.905 54.840 0.047 0.000 0.876 35 L CB 0.182 42.349 42.059 0.181 0.000 1.072 35 L HN 0.184 nan 8.230 nan 0.000 0.468 36 K N 0.977 121.343 120.400 -0.058 0.000 3.167 36 K HA -0.114 4.206 4.320 -0.000 0.000 0.272 36 K C -0.779 175.719 176.600 -0.170 0.000 1.137 36 K CA 0.477 56.708 56.287 -0.093 0.000 0.800 36 K CB -0.953 31.502 32.500 -0.075 0.000 1.253 36 K HN 0.087 nan 8.250 nan 0.000 0.497 37 R N 0.034 120.410 120.500 -0.207 0.000 2.513 37 R HA 0.395 4.735 4.340 -0.000 0.000 0.301 37 R C -2.545 173.672 176.300 -0.138 0.000 0.968 37 R CA -2.154 53.777 56.100 -0.281 0.000 0.872 37 R CB 1.345 31.243 30.300 -0.670 0.000 1.177 37 R HN -0.066 nan 8.270 nan 0.000 0.444 38 P HA 0.131 nan 4.420 nan 0.000 0.270 38 P C -2.023 175.263 177.300 -0.023 0.000 1.223 38 P CA -1.224 61.842 63.100 -0.056 0.000 0.785 38 P CB 0.490 32.171 31.700 -0.031 0.000 0.923 39 P HA -0.224 nan 4.420 nan 0.000 0.216 39 P C 1.209 178.566 177.300 0.095 0.000 1.154 39 P CA 1.834 64.890 63.100 -0.073 0.000 0.865 39 P CB -0.344 31.168 31.700 -0.312 0.000 0.789 40 D N -0.350 120.131 120.400 0.136 0.000 2.309 40 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 40 D C 1.020 177.448 176.300 0.213 0.000 0.968 40 D CA 0.986 55.094 54.000 0.180 0.000 0.882 40 D CB -0.593 40.286 40.800 0.132 0.000 0.918 40 D HN 0.305 nan 8.370 nan 0.000 0.503 41 E N -0.242 120.049 120.200 0.151 0.000 2.451 41 E HA 0.122 4.471 4.350 -0.000 0.000 0.194 41 E C -0.152 176.677 176.600 0.382 0.000 1.027 41 E CA -0.113 56.355 56.400 0.114 0.000 0.914 41 E CB 0.450 30.119 29.700 -0.051 0.000 1.054 41 E HN 0.371 nan 8.360 nan 0.000 0.461 42 Q N 0.263 120.346 119.800 0.472 0.000 2.372 42 Q HA 0.486 4.826 4.340 -0.000 0.000 0.273 42 Q C -0.706 175.432 176.000 0.229 0.000 1.078 42 Q CA -0.684 55.401 55.803 0.471 0.000 0.806 42 Q CB 2.578 31.481 28.738 0.275 0.000 1.332 42 Q HN -0.065 nan 8.270 nan 0.000 0.435 43 R N 1.589 122.117 120.500 0.046 0.000 2.387 43 R HA 0.544 4.883 4.340 -0.000 0.000 0.314 43 R C -0.923 175.266 176.300 -0.185 0.000 0.958 43 R CA -0.520 55.407 56.100 -0.289 0.000 0.846 43 R CB 1.277 31.244 30.300 -0.556 0.000 1.147 43 R HN 0.430 nan 8.270 nan 0.000 0.447 44 L N 3.615 124.682 121.223 -0.259 0.000 2.317 44 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 44 L C -1.011 175.707 176.870 -0.253 0.000 1.024 44 L CA -0.802 53.958 54.840 -0.133 0.000 0.810 44 L CB 1.036 43.061 42.059 -0.056 0.000 1.240 44 L HN 0.519 nan 8.230 nan 0.000 0.427 45 Y N 1.458 121.754 120.300 -0.006 0.000 2.442 45 Y HA 0.352 4.902 4.550 -0.000 0.000 0.344 45 Y C -0.196 175.742 175.900 0.064 0.000 0.976 45 Y CA -0.816 57.287 58.100 0.005 0.000 1.040 45 Y CB 2.192 40.637 38.460 -0.025 0.000 1.228 45 Y HN 0.372 nan 8.280 nan 0.000 0.451 46 K N 3.873 124.406 120.400 0.221 0.000 2.389 46 K HA 0.289 4.609 4.320 -0.000 0.000 0.261 46 K C -0.752 175.912 176.600 0.108 0.000 1.014 46 K CA -0.193 56.198 56.287 0.173 0.000 0.920 46 K CB 0.296 32.820 32.500 0.039 0.000 1.149 46 K HN 0.837 nan 8.250 nan 0.000 0.444 47 D N 2.143 122.598 120.400 0.091 0.000 3.798 47 D HA -0.252 4.388 4.640 -0.000 0.000 0.150 47 D C -0.193 176.131 176.300 0.040 0.000 0.953 47 D CA 1.322 55.345 54.000 0.038 0.000 1.089 47 D CB -0.369 40.440 40.800 0.016 0.000 0.535 47 D HN 0.755 nan 8.370 nan 0.000 0.563 48 D N 1.422 121.839 120.400 0.029 0.000 2.342 48 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 48 D C 0.444 176.863 176.300 0.199 0.000 1.101 48 D CA 0.135 54.153 54.000 0.031 0.000 0.837 48 D CB 0.287 41.068 40.800 -0.033 0.000 0.938 48 D HN 0.213 nan 8.370 nan 0.000 0.508 49 Q N 1.846 121.763 119.800 0.195 0.000 2.322 49 Q HA 0.207 4.547 4.340 -0.000 0.000 0.256 49 Q C -0.518 175.552 176.000 0.116 0.000 0.960 49 Q CA -0.741 55.143 55.803 0.134 0.000 0.934 49 Q CB 0.927 29.690 28.738 0.042 0.000 1.200 49 Q HN 0.020 nan 8.270 nan 0.000 0.435 50 L N 5.079 126.287 121.223 -0.026 0.000 2.499 50 L HA 0.177 4.517 4.340 -0.000 0.000 0.273 50 L C -1.105 175.627 176.870 -0.231 0.000 1.195 50 L CA 0.638 55.222 54.840 -0.427 0.000 0.882 50 L CB 0.380 42.186 42.059 -0.422 0.000 1.133 50 L HN 0.688 nan 8.230 nan 0.000 0.483 51 L N 3.521 124.602 121.223 -0.236 0.000 2.399 51 L HA 0.333 4.673 4.340 -0.000 0.000 0.265 51 L C -0.064 176.754 176.870 -0.087 0.000 1.089 51 L CA -0.720 54.059 54.840 -0.102 0.000 0.802 51 L CB 0.976 43.017 42.059 -0.029 0.000 1.180 51 L HN 0.590 nan 8.230 nan 0.000 0.454 52 D N 0.762 121.138 120.400 -0.040 0.000 2.339 52 D HA 0.023 4.663 4.640 -0.000 0.000 0.241 52 D C 0.577 176.888 176.300 0.018 0.000 1.183 52 D CA -0.195 53.793 54.000 -0.020 0.000 0.859 52 D CB 1.108 41.897 40.800 -0.018 0.000 1.067 52 D HN 0.395 nan 8.370 nan 0.000 0.484 53 D N 2.786 123.211 120.400 0.041 0.000 2.200 53 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 53 D C 1.773 178.134 176.300 0.101 0.000 1.008 53 D CA 1.511 55.584 54.000 0.122 0.000 0.872 53 D CB -0.033 40.867 40.800 0.167 0.000 0.923 53 D HN 0.655 nan 8.370 nan 0.000 0.447 54 G N -0.471 108.348 108.800 0.031 0.000 2.880 54 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 54 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 54 G C 0.641 175.551 174.900 0.017 0.000 1.157 54 G CA -0.141 44.962 45.100 0.006 0.000 0.779 54 G HN 0.167 nan 8.290 nan 0.000 0.539 55 K N 1.142 121.558 120.400 0.026 0.000 2.154 55 K HA 0.391 4.711 4.320 -0.000 0.000 0.264 55 K C 0.731 177.357 176.600 0.045 0.000 1.008 55 K CA -0.276 56.026 56.287 0.025 0.000 0.937 55 K CB 0.961 33.469 32.500 0.014 0.000 1.002 55 K HN 0.163 nan 8.250 nan 0.000 0.469 56 T N -0.702 113.876 114.554 0.039 0.000 2.868 56 T HA 0.132 4.482 4.350 -0.000 0.000 0.292 56 T C 1.479 176.229 174.700 0.082 0.000 1.028 56 T CA -0.526 61.605 62.100 0.052 0.000 1.059 56 T CB 0.422 69.313 68.868 0.038 0.000 0.991 56 T HN 0.459 nan 8.240 nan 0.000 0.531 57 L N 1.610 122.902 121.223 0.115 0.000 2.093 57 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 57 L C 3.024 180.015 176.870 0.201 0.000 1.085 57 L CA 1.444 56.425 54.840 0.235 0.000 0.755 57 L CB -1.185 40.995 42.059 0.202 0.000 0.904 57 L HN 0.985 nan 8.230 nan 0.000 0.435 58 G N -0.159 108.706 108.800 0.108 0.000 2.418 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 58 G C 1.423 176.331 174.900 0.013 0.000 1.158 58 G CA 0.530 45.667 45.100 0.062 0.000 0.771 58 G HN 0.377 nan 8.290 nan 0.000 0.545 59 E N -0.598 119.609 120.200 0.012 0.000 2.160 59 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 59 E C 2.268 178.838 176.600 -0.049 0.000 0.991 59 E CA 1.045 57.437 56.400 -0.013 0.000 0.810 59 E CB -0.163 29.536 29.700 -0.002 0.000 0.742 59 E HN 0.463 nan 8.360 nan 0.000 0.466 60 C N -0.324 118.941 119.300 -0.059 0.000 2.576 60 C HA 0.260 4.720 4.460 -0.000 0.000 0.267 60 C C 1.705 176.461 174.990 -0.389 0.000 1.364 60 C CA 0.361 59.273 59.018 -0.176 0.000 1.723 60 C CB -0.952 26.711 27.740 -0.128 0.000 1.778 60 C HN 0.691 nan 8.230 nan 0.000 0.572 61 G N -0.178 108.454 108.800 -0.281 0.000 2.179 61 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 61 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 61 G C -0.171 174.566 174.900 -0.272 0.000 0.990 61 G CA -0.524 44.406 45.100 -0.284 0.000 0.646 61 G HN 0.388 nan 8.290 nan 0.000 0.517 62 F N 2.799 122.752 119.950 0.006 0.000 2.434 62 F HA 0.584 5.111 4.527 0.000 0.000 0.358 62 F C 1.132 176.939 175.800 0.011 0.000 1.136 62 F CA 0.252 58.258 58.000 0.009 0.000 1.157 62 F CB 0.929 39.928 39.000 -0.001 0.000 1.167 62 F HN 0.301 nan 8.300 nan 0.000 0.539 63 T N -1.919 112.744 114.554 0.182 0.000 2.804 63 T HA 0.313 4.662 4.350 -0.000 0.000 0.290 63 T C 1.028 175.803 174.700 0.124 0.000 1.099 63 T CA -0.572 61.599 62.100 0.118 0.000 1.011 63 T CB 1.245 70.156 68.868 0.073 0.000 1.291 63 T HN 0.187 nan 8.240 nan 0.000 0.523 64 S N 0.083 115.845 115.700 0.103 0.000 2.392 64 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 64 S C 2.150 176.813 174.600 0.105 0.000 1.041 64 S CA 1.891 60.159 58.200 0.113 0.000 1.026 64 S CB -0.502 62.749 63.200 0.085 0.000 0.845 64 S HN 0.682 nan 8.310 nan 0.000 0.465 65 Q N -0.555 119.295 119.800 0.084 0.000 2.354 65 Q HA 0.158 4.498 4.340 -0.000 0.000 0.203 65 Q C 2.134 178.181 176.000 0.079 0.000 0.933 65 Q CA 0.956 56.801 55.803 0.069 0.000 0.901 65 Q CB -0.282 28.485 28.738 0.049 0.000 1.007 65 Q HN 0.733 nan 8.270 nan 0.000 0.495 66 T N -0.258 114.357 114.554 0.102 0.000 2.990 66 T HA 0.438 4.788 4.350 -0.000 0.000 0.249 66 T C 0.559 175.359 174.700 0.167 0.000 1.039 66 T CA 0.712 62.883 62.100 0.118 0.000 1.036 66 T CB 0.584 69.518 68.868 0.109 0.000 0.994 66 T HN 0.321 nan 8.240 nan 0.000 0.489 67 A N 1.811 124.745 122.820 0.189 0.000 3.216 67 A HA 0.660 4.980 4.320 -0.000 0.000 0.321 67 A C -0.255 177.505 177.584 0.293 0.000 1.042 67 A CA -0.664 51.505 52.037 0.220 0.000 0.838 67 A CB 0.361 19.488 19.000 0.212 0.000 1.136 67 A HN 0.204 nan 8.150 nan 0.000 0.483 68 R N 1.270 121.902 120.500 0.220 0.000 2.536 68 R HA 0.492 4.832 4.340 -0.000 0.000 0.279 68 R C -1.858 174.442 176.300 0.001 0.000 1.001 68 R CA -1.907 54.282 56.100 0.148 0.000 1.027 68 R CB 1.008 31.345 30.300 0.061 0.000 1.096 68 R HN 0.189 nan 8.270 nan 0.000 0.502 69 P HA -0.241 nan 4.420 nan 0.000 0.216 69 P C 0.757 177.940 177.300 -0.194 0.000 1.153 69 P CA 1.267 63.994 63.100 -0.621 0.000 0.858 69 P CB 0.232 31.436 31.700 -0.827 0.000 0.789 70 Q N -0.516 119.207 119.800 -0.128 0.000 2.472 70 Q HA 0.088 4.427 4.340 -0.000 0.000 0.208 70 Q C 0.373 176.383 176.000 0.017 0.000 0.958 70 Q CA 1.047 56.821 55.803 -0.049 0.000 0.932 70 Q CB -0.086 28.622 28.738 -0.050 0.000 1.007 70 Q HN 0.119 nan 8.270 nan 0.000 0.508 71 A N 2.165 125.011 122.820 0.044 0.000 3.422 71 A HA 0.426 4.746 4.320 -0.000 0.000 0.271 71 A C -2.708 174.945 177.584 0.116 0.000 1.104 71 A CA -1.110 50.977 52.037 0.083 0.000 0.899 71 A CB 0.648 19.687 19.000 0.065 0.000 1.309 71 A HN 0.087 nan 8.150 nan 0.000 0.580 72 P HA 0.370 nan 4.420 nan 0.000 0.272 72 P C 0.168 177.537 177.300 0.115 0.000 1.230 72 P CA 0.195 63.390 63.100 0.159 0.000 0.788 72 P CB 1.052 32.857 31.700 0.174 0.000 0.949 73 A N 2.112 124.996 122.820 0.106 0.000 2.327 73 A HA 0.441 4.761 4.320 -0.000 0.000 0.283 73 A C 0.287 177.892 177.584 0.036 0.000 1.127 73 A CA -0.169 51.949 52.037 0.134 0.000 0.810 73 A CB -0.274 18.913 19.000 0.313 0.000 1.066 73 A HN 0.476 nan 8.150 nan 0.000 0.492 74 T N 1.905 116.503 114.554 0.073 0.000 2.817 74 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 74 T C -0.201 174.533 174.700 0.057 0.000 0.964 74 T CA -0.048 62.059 62.100 0.012 0.000 1.085 74 T CB 0.648 69.520 68.868 0.007 0.000 0.921 74 T HN 0.404 nan 8.240 nan 0.000 0.502 75 V N 3.406 123.301 119.914 -0.033 0.000 2.357 75 V HA 0.576 4.696 4.120 -0.000 0.000 0.284 75 V C 0.938 177.040 176.094 0.014 0.000 1.018 75 V CA -1.002 61.308 62.300 0.016 0.000 0.841 75 V CB 1.455 33.211 31.823 -0.111 0.000 0.991 75 V HN 1.019 nan 8.190 nan 0.000 0.437 76 G N 3.530 112.378 108.800 0.080 0.000 2.569 76 G HA2 0.510 4.470 3.960 -0.000 0.000 0.249 76 G HA3 0.510 4.470 3.960 -0.000 0.000 0.249 76 G C -1.045 173.917 174.900 0.103 0.000 1.216 76 G CA -0.134 45.000 45.100 0.057 0.000 0.845 76 G HN 0.681 nan 8.290 nan 0.000 0.568 77 L N 0.827 122.059 121.223 0.015 0.000 2.464 77 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 77 L C -0.358 176.439 176.870 -0.122 0.000 0.965 77 L CA -0.625 54.194 54.840 -0.035 0.000 0.833 77 L CB 1.954 43.913 42.059 -0.166 0.000 1.296 77 L HN 0.870 nan 8.230 nan 0.000 0.405 78 A N 3.681 126.491 122.820 -0.016 0.000 2.371 78 A HA 0.840 5.159 4.320 -0.000 0.000 0.311 78 A C -1.432 176.238 177.584 0.144 0.000 1.068 78 A CA -0.374 51.672 52.037 0.015 0.000 0.744 78 A CB 0.748 19.891 19.000 0.239 0.000 1.239 78 A HN 0.491 nan 8.150 nan 0.000 0.435 79 F N 0.497 120.578 119.950 0.218 0.000 2.403 79 F HA 0.567 5.093 4.527 -0.000 0.000 0.326 79 F C 1.080 176.931 175.800 0.084 0.000 1.081 79 F CA -0.854 57.250 58.000 0.173 0.000 1.041 79 F CB 1.147 40.160 39.000 0.022 0.000 1.234 79 F HN 0.639 nan 8.300 nan 0.000 0.503 80 R N 1.410 121.865 120.500 -0.074 0.000 2.267 80 R HA 0.580 4.920 4.340 -0.000 0.000 0.319 80 R C -0.916 175.255 176.300 -0.215 0.000 1.067 80 R CA -0.325 55.404 56.100 -0.619 0.000 0.936 80 R CB 0.293 30.002 30.300 -0.984 0.000 1.006 80 R HN 0.744 nan 8.270 nan 0.000 0.452 81 A N 4.206 126.945 122.820 -0.135 0.000 2.444 81 A HA 0.495 4.815 4.320 -0.000 0.000 0.332 81 A C 0.612 178.151 177.584 -0.074 0.000 1.430 81 A CA 0.542 52.546 52.037 -0.055 0.000 0.975 81 A CB -0.423 18.585 19.000 0.014 0.000 1.147 81 A HN 1.163 nan 8.150 nan 0.000 0.524 82 D N 0.669 121.019 120.400 -0.084 0.000 4.089 82 D HA -0.264 4.376 4.640 -0.000 0.000 0.141 82 D C 1.158 177.404 176.300 -0.091 0.000 0.858 82 D CA 2.253 56.212 54.000 -0.069 0.000 1.094 82 D CB -1.521 39.257 40.800 -0.037 0.000 0.550 82 D HN 1.345 nan 8.370 nan 0.000 0.562 83 D N -1.008 119.356 120.400 -0.060 0.000 2.183 83 D HA 0.403 5.043 4.640 -0.000 0.000 0.205 83 D C 1.699 177.961 176.300 -0.063 0.000 0.962 83 D CA 2.442 56.410 54.000 -0.053 0.000 0.849 83 D CB -0.034 40.757 40.800 -0.016 0.000 0.978 83 D HN 0.954 nan 8.370 nan 0.000 0.488 84 T N -1.183 113.345 114.554 -0.043 0.000 2.922 84 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 84 T C -0.822 173.854 174.700 -0.039 0.000 1.005 84 T CA -0.640 61.469 62.100 0.015 0.000 1.061 84 T CB 0.303 69.201 68.868 0.049 0.000 1.007 84 T HN 0.139 nan 8.240 nan 0.000 0.502 85 F N 2.692 122.683 119.950 0.069 0.000 2.399 85 F HA 0.284 4.810 4.527 -0.000 0.000 0.342 85 F C 1.210 177.063 175.800 0.088 0.000 1.106 85 F CA -0.609 57.446 58.000 0.092 0.000 1.196 85 F CB 0.781 39.845 39.000 0.107 0.000 1.163 85 F HN 0.607 nan 8.300 nan 0.000 0.547 86 E N 2.121 122.491 120.200 0.284 0.000 2.390 86 E HA 0.460 4.809 4.350 -0.000 0.000 0.261 86 E C -0.604 176.109 176.600 0.189 0.000 1.076 86 E CA -0.899 55.621 56.400 0.201 0.000 0.905 86 E CB 0.853 30.669 29.700 0.194 0.000 0.984 86 E HN 0.639 nan 8.360 nan 0.000 0.427 87 A N 2.784 125.670 122.820 0.111 0.000 2.498 87 A HA 0.132 4.452 4.320 -0.000 0.000 0.239 87 A C 0.040 177.626 177.584 0.004 0.000 1.068 87 A CA -0.548 51.517 52.037 0.045 0.000 0.766 87 A CB 0.100 19.105 19.000 0.008 0.000 1.003 87 A HN 0.633 nan 8.150 nan 0.000 0.497 88 L N 3.081 124.232 121.223 -0.120 0.000 2.584 88 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 88 L C -0.143 176.639 176.870 -0.147 0.000 1.195 88 L CA 0.533 55.233 54.840 -0.235 0.000 0.920 88 L CB -0.080 41.586 42.059 -0.656 0.000 1.173 88 L HN 0.717 nan 8.230 nan 0.000 0.489 89 C N 7.138 126.400 119.300 -0.065 0.000 2.446 89 C HA 0.619 5.079 4.460 -0.000 0.000 0.329 89 C C -0.497 174.475 174.990 -0.029 0.000 1.166 89 C CA -0.861 58.119 59.018 -0.064 0.000 1.341 89 C CB 0.145 27.829 27.740 -0.093 0.000 1.970 89 C HN 0.812 nan 8.230 nan 0.000 0.452 90 I N 4.774 125.294 120.570 -0.084 0.000 2.411 90 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 90 I C -0.273 175.774 176.117 -0.116 0.000 1.012 90 I CA -0.180 61.067 61.300 -0.089 0.000 1.119 90 I CB 1.539 39.461 38.000 -0.129 0.000 1.261 90 I HN 0.644 nan 8.210 nan 0.000 0.448 91 E N 9.747 129.892 120.200 -0.092 0.000 2.366 91 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 91 E C -2.175 174.336 176.600 -0.149 0.000 1.015 91 E CA -1.183 55.162 56.400 -0.091 0.000 0.906 91 E CB 0.601 30.277 29.700 -0.040 0.000 0.979 91 E HN 0.225 nan 8.360 nan 0.000 0.443 92 P HA 0.089 nan 4.420 nan 0.000 0.274 92 P C -0.614 176.610 177.300 -0.126 0.000 1.256 92 P CA -0.259 62.704 63.100 -0.229 0.000 0.795 92 P CB 0.387 32.013 31.700 -0.123 0.000 1.038 93 F N -0.542 119.414 119.950 0.011 0.000 2.399 93 F HA 0.159 4.686 4.527 -0.000 0.000 0.313 93 F C 1.740 177.548 175.800 0.013 0.000 1.202 93 F CA -0.530 57.480 58.000 0.018 0.000 1.192 93 F CB -0.575 38.441 39.000 0.027 0.000 1.256 93 F HN 0.259 nan 8.300 nan 0.000 0.558 94 S N -0.488 115.354 115.700 0.236 0.000 2.580 94 S HA 0.254 4.724 4.470 -0.000 0.000 0.266 94 S C -0.094 174.569 174.600 0.106 0.000 1.354 94 S CA -0.875 57.398 58.200 0.122 0.000 1.008 94 S CB 0.583 63.831 63.200 0.080 0.000 0.898 94 S HN 0.476 nan 8.310 nan 0.000 0.555 95 S N 2.191 117.930 115.700 0.066 0.000 2.489 95 S HA 0.604 5.074 4.470 -0.000 0.000 0.291 95 S C -2.113 172.510 174.600 0.038 0.000 1.151 95 S CA -1.001 57.230 58.200 0.052 0.000 1.082 95 S CB 0.369 63.592 63.200 0.038 0.000 1.019 95 S HN 0.690 nan 8.310 nan 0.000 0.492 96 P HA 0.460 nan 4.420 nan 0.000 0.274 96 P C -2.471 174.840 177.300 0.018 0.000 1.246 96 P CA -1.082 62.032 63.100 0.023 0.000 0.795 96 P CB -0.537 31.176 31.700 0.021 0.000 1.006 97 P HA 0.336 nan 4.420 nan 0.000 0.279 97 P C -0.456 176.850 177.300 0.009 0.000 1.276 97 P CA -0.418 62.689 63.100 0.010 0.000 0.801 97 P CB -0.073 31.631 31.700 0.007 0.000 1.127 98 E N 0.384 120.589 120.200 0.008 0.000 2.452 98 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 98 E C -0.141 176.463 176.600 0.006 0.000 0.987 98 E CA -0.407 55.997 56.400 0.007 0.000 0.926 98 E CB -0.388 29.315 29.700 0.005 0.000 0.934 98 E HN 0.504 nan 8.360 nan 0.000 0.452 99 L N 4.116 125.343 121.223 0.006 0.000 2.499 99 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 99 L C -1.952 174.920 176.870 0.003 0.000 1.195 99 L CA -1.109 53.733 54.840 0.004 0.000 0.882 99 L CB 0.609 42.671 42.059 0.005 0.000 1.133 99 L HN 0.498 nan 8.230 nan 0.000 0.483 100 P HA 0.081 nan 4.420 nan 0.000 0.267 100 P C -0.195 177.106 177.300 0.002 0.000 1.200 100 P CA -0.157 62.944 63.100 0.002 0.000 0.772 100 P CB 0.488 32.188 31.700 0.001 0.000 0.855 101 D N 0.857 121.258 120.400 0.001 0.000 2.144 101 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 101 D C 1.668 177.968 176.300 0.001 0.000 0.984 101 D CA 1.144 55.145 54.000 0.001 0.000 0.834 101 D CB -0.894 39.906 40.800 0.001 0.000 0.955 101 D HN 0.262 nan 8.370 nan 0.000 0.465 102 V N -1.673 118.241 119.914 0.001 0.000 2.867 102 V HA -0.093 4.027 4.120 -0.000 0.000 0.260 102 V C 1.790 177.884 176.094 0.000 0.000 1.099 102 V CA 1.217 63.517 62.300 0.000 0.000 1.122 102 V CB -0.758 31.064 31.823 -0.000 0.000 0.708 102 V HN 0.103 nan 8.190 nan 0.000 0.490 103 M N -0.428 119.172 119.600 0.001 0.000 2.383 103 M HA 0.286 4.766 4.480 -0.000 0.000 0.247 103 M C 0.469 176.770 176.300 0.002 0.000 1.117 103 M CA 0.242 55.542 55.300 0.001 0.000 0.995 103 M CB 0.287 32.887 32.600 0.001 0.000 1.480 103 M HN 0.255 nan 8.290 nan 0.000 0.485 104 K N 0.913 121.314 120.400 0.002 0.000 2.098 104 K HA 0.451 4.771 4.320 -0.000 0.000 0.261 104 K C -2.001 174.600 176.600 0.002 0.000 0.987 104 K CA -1.532 54.757 56.287 0.002 0.000 0.916 104 K CB 0.459 32.961 32.500 0.002 0.000 1.039 104 K HN -0.061 nan 8.250 nan 0.000 0.455 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.101 63.100 0.002 0.000 0.800 105 P CB 0.000 31.701 31.700 0.002 0.000 0.726