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 2g0j_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMIQATFIRR KGILESVELT GHAGSGEYGF DIVCAAVSTL SMNLVNALEV DATA SEQUENCE LADCTVSLQM DEFDGGYMKI DLSYITNKSD EKVQLLFEAF LLGITNLAEN DATA SEQUENCE SPEFVTAKIM TQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.214 174.600 -0.644 0.000 1.055 0 S CA 0.000 57.823 58.200 -0.628 0.000 1.107 0 S CB 0.000 62.492 63.200 -1.181 0.000 0.593 1 M N 4.055 123.432 119.600 -0.371 0.000 2.421 1 M HA 0.683 5.168 4.480 0.007 0.000 0.287 1 M C -2.296 174.142 176.300 0.230 0.000 1.183 1 M CA -0.314 55.001 55.300 0.025 0.000 0.916 1 M CB 1.345 33.971 32.600 0.043 0.000 1.701 1 M HN 0.625 nan 8.290 nan 0.000 0.470 2 I N 3.537 124.332 120.570 0.375 0.000 2.353 2 I HA 0.409 4.583 4.170 0.007 0.000 0.293 2 I C -0.307 175.921 176.117 0.185 0.000 0.992 2 I CA -0.715 60.756 61.300 0.284 0.000 1.268 2 I CB 1.530 39.687 38.000 0.261 0.000 1.387 2 I HN 0.547 nan 8.210 nan 0.000 0.478 3 Q N 5.024 124.910 119.800 0.142 0.000 2.333 3 Q HA 0.665 5.009 4.340 0.007 0.000 0.265 3 Q C -1.230 174.834 176.000 0.107 0.000 0.989 3 Q CA -0.636 55.236 55.803 0.116 0.000 0.842 3 Q CB 2.094 30.890 28.738 0.096 0.000 1.262 3 Q HN 0.779 nan 8.270 nan 0.000 0.451 4 A N 3.030 125.907 122.820 0.095 0.000 2.330 4 A HA 0.751 5.075 4.320 0.007 0.000 0.313 4 A C -0.792 176.824 177.584 0.053 0.000 1.124 4 A CA -0.424 51.640 52.037 0.044 0.000 0.774 4 A CB 1.298 20.337 19.000 0.066 0.000 1.198 4 A HN 0.571 nan 8.150 nan 0.000 0.465 5 T N 2.805 117.339 114.554 -0.034 0.000 2.890 5 T HA 0.538 4.892 4.350 0.007 0.000 0.295 5 T C -0.819 173.856 174.700 -0.043 0.000 0.993 5 T CA 0.039 62.164 62.100 0.042 0.000 0.979 5 T CB 0.088 68.995 68.868 0.064 0.000 0.967 5 T HN 0.392 nan 8.240 nan 0.000 0.441 6 F N 2.062 122.055 119.950 0.072 0.000 2.408 6 F HA 0.670 5.198 4.527 0.002 0.000 0.325 6 F C 0.561 176.376 175.800 0.024 0.000 1.082 6 F CA -1.157 56.882 58.000 0.065 0.000 1.032 6 F CB 1.107 40.115 39.000 0.014 0.000 1.259 6 F HN 0.317 nan 8.300 nan 0.000 0.503 7 I N 2.165 122.844 120.570 0.182 0.000 2.493 7 I HA 0.280 4.454 4.170 0.007 0.000 0.279 7 I C -0.687 175.445 176.117 0.024 0.000 1.045 7 I CA -0.471 60.883 61.300 0.089 0.000 1.106 7 I CB 1.551 39.598 38.000 0.078 0.000 1.216 7 I HN 0.481 nan 8.210 nan 0.000 0.459 8 R N 6.807 127.308 120.500 0.001 0.000 2.215 8 R HA 0.479 4.823 4.340 0.007 0.000 0.337 8 R C -0.664 175.620 176.300 -0.026 0.000 1.010 8 R CA -0.610 55.462 56.100 -0.046 0.000 0.871 8 R CB 0.696 30.954 30.300 -0.070 0.000 1.134 8 R HN 0.538 nan 8.270 nan 0.000 0.477 9 R N 3.992 124.478 120.500 -0.023 0.000 2.202 9 R HA 0.158 4.503 4.340 0.007 0.000 0.334 9 R C -0.319 175.970 176.300 -0.018 0.000 1.036 9 R CA -0.711 55.380 56.100 -0.014 0.000 0.878 9 R CB 0.976 31.271 30.300 -0.009 0.000 1.067 9 R HN 0.484 nan 8.270 nan 0.000 0.457 10 K N 2.146 122.537 120.400 -0.016 0.000 3.689 10 K HA -0.232 4.092 4.320 0.007 0.000 0.276 10 K C 0.740 177.328 176.600 -0.019 0.000 0.932 10 K CA 1.075 57.353 56.287 -0.015 0.000 0.758 10 K CB -1.806 30.687 32.500 -0.011 0.000 1.500 10 K HN 1.212 nan 8.250 nan 0.000 0.448 11 G N -0.133 108.652 108.800 -0.025 0.000 2.220 11 G HA2 -0.356 3.608 3.960 0.007 0.000 0.269 11 G HA3 -0.356 3.608 3.960 0.007 0.000 0.269 11 G C 0.273 175.148 174.900 -0.040 0.000 0.977 11 G CA 0.668 45.749 45.100 -0.031 0.000 0.634 11 G HN 0.807 nan 8.290 nan 0.000 0.539 12 I N -0.762 119.782 120.570 -0.043 0.000 2.608 12 I HA 0.724 4.898 4.170 0.007 0.000 0.295 12 I C 0.173 176.229 176.117 -0.102 0.000 1.049 12 I CA -1.634 59.633 61.300 -0.055 0.000 1.063 12 I CB 1.433 39.423 38.000 -0.017 0.000 1.248 12 I HN -0.032 nan 8.210 nan 0.000 0.424 13 L N 6.447 127.548 121.223 -0.204 0.000 2.455 13 L HA 0.198 4.542 4.340 0.007 0.000 0.272 13 L C 0.981 177.691 176.870 -0.267 0.000 1.174 13 L CA 0.115 54.688 54.840 -0.444 0.000 0.869 13 L CB 0.480 41.880 42.059 -1.098 0.000 1.130 13 L HN 0.747 nan 8.230 nan 0.000 0.474 14 E N 1.300 121.429 120.200 -0.118 0.000 2.256 14 E HA 0.105 4.459 4.350 0.007 0.000 0.198 14 E C 0.250 177.012 176.600 0.269 0.000 0.908 14 E CA 0.547 57.004 56.400 0.095 0.000 0.915 14 E CB 0.971 30.705 29.700 0.056 0.000 0.890 14 E HN 0.721 nan 8.360 nan 0.000 0.484 15 S N -0.735 115.114 115.700 0.249 0.000 2.636 15 S HA 0.575 5.049 4.470 0.007 0.000 0.268 15 S C -1.183 173.596 174.600 0.297 0.000 1.159 15 S CA -0.808 57.597 58.200 0.342 0.000 0.815 15 S CB 2.255 65.568 63.200 0.188 0.000 1.130 15 S HN -0.023 nan 8.310 nan 0.000 0.471 16 V N 0.227 120.243 119.914 0.171 0.000 2.932 16 V HA 0.770 4.894 4.120 0.007 0.000 0.307 16 V C -1.657 174.386 176.094 -0.084 0.000 1.147 16 V CA -0.313 61.943 62.300 -0.073 0.000 0.951 16 V CB 1.923 33.658 31.823 -0.146 0.000 1.031 16 V HN 1.143 nan 8.190 nan 0.000 0.426 17 E N 5.396 125.531 120.200 -0.109 0.000 3.108 17 E HA 0.425 4.779 4.350 0.007 0.000 0.228 17 E C -1.631 174.933 176.600 -0.060 0.000 1.176 17 E CA -0.609 55.747 56.400 -0.074 0.000 0.881 17 E CB 0.798 30.549 29.700 0.084 0.000 1.354 17 E HN 0.589 nan 8.360 nan 0.000 0.400 18 L N 2.033 123.200 121.223 -0.093 0.000 2.395 18 L HA 0.539 4.883 4.340 0.007 0.000 0.269 18 L C 0.689 177.630 176.870 0.119 0.000 1.133 18 L CA -0.114 54.761 54.840 0.059 0.000 0.812 18 L CB 1.108 43.245 42.059 0.130 0.000 1.125 18 L HN 0.461 nan 8.230 nan 0.000 0.452 19 T N -2.511 112.119 114.554 0.126 0.000 2.868 19 T HA 0.629 4.983 4.350 0.007 0.000 0.306 19 T C 0.467 175.103 174.700 -0.107 0.000 1.224 19 T CA -0.187 61.905 62.100 -0.013 0.000 1.012 19 T CB 1.636 70.590 68.868 0.142 0.000 1.221 19 T HN 1.215 nan 8.240 nan 0.000 0.499 20 G N 1.529 110.195 108.800 -0.224 0.000 2.205 20 G HA2 -0.271 3.693 3.960 0.007 0.000 0.261 20 G HA3 -0.271 3.693 3.960 0.007 0.000 0.261 20 G C 0.193 175.079 174.900 -0.023 0.000 0.980 20 G CA 1.298 46.363 45.100 -0.058 0.000 0.632 20 G HN 1.569 nan 8.290 nan 0.000 0.533 21 H N -2.065 117.043 119.070 0.062 0.000 2.127 21 H HA 0.686 5.245 4.556 0.006 0.000 0.273 21 H C 1.464 176.756 175.328 -0.060 0.000 1.686 21 H CA 0.265 56.269 56.048 -0.074 0.000 1.464 21 H CB -0.430 29.281 29.762 -0.084 0.000 1.739 21 H HN 1.693 nan 8.280 nan 0.000 0.687 22 A N -0.405 122.554 122.820 0.231 0.000 2.578 22 A HA 0.099 4.423 4.320 0.007 0.000 0.298 22 A C 1.182 178.772 177.584 0.010 0.000 1.472 22 A CA 1.096 53.213 52.037 0.133 0.000 0.734 22 A CB -2.412 16.698 19.000 0.182 0.000 1.091 22 A HN 2.103 nan 8.150 nan 0.000 0.426 23 G N -1.237 107.522 108.800 -0.067 0.000 3.032 23 G HA2 0.270 4.235 3.960 0.007 0.000 0.348 23 G HA3 0.270 4.235 3.960 0.007 0.000 0.348 23 G C 0.378 175.318 174.900 0.067 0.000 1.541 23 G CA 0.727 45.792 45.100 -0.059 0.000 1.020 23 G HN 2.558 nan 8.290 nan 0.000 0.562 24 S N -0.482 115.293 115.700 0.125 0.000 2.653 24 S HA 0.457 4.931 4.470 0.007 0.000 0.155 24 S C 0.900 175.585 174.600 0.142 0.000 0.868 24 S CA 0.693 58.996 58.200 0.171 0.000 0.958 24 S CB -0.781 62.607 63.200 0.313 0.000 1.694 24 S HN 2.672 nan 8.310 nan 0.000 0.550 25 G N 2.470 111.318 108.800 0.080 0.000 1.969 25 G HA2 -0.199 3.765 3.960 0.007 0.000 0.238 25 G HA3 -0.199 3.765 3.960 0.007 0.000 0.238 25 G C 0.179 175.138 174.900 0.098 0.000 0.690 25 G CA 1.240 46.383 45.100 0.072 0.000 0.979 25 G HN 0.708 nan 8.290 nan 0.000 0.375 26 E N 0.344 120.621 120.200 0.127 0.000 3.521 26 E HA 0.196 4.551 4.350 0.007 0.000 0.183 26 E C 0.996 177.704 176.600 0.180 0.000 0.981 26 E CA -0.802 55.688 56.400 0.150 0.000 1.349 26 E CB 0.085 29.871 29.700 0.144 0.000 1.102 26 E HN 0.464 nan 8.360 nan 0.000 0.449 27 Y N 0.044 120.360 120.300 0.025 0.000 2.509 27 Y HA -0.505 4.049 4.550 0.008 0.000 0.472 27 Y C 1.787 177.678 175.900 -0.015 0.000 0.882 27 Y CA 2.904 61.007 58.100 0.005 0.000 3.271 27 Y CB -1.335 37.140 38.460 0.025 0.000 0.830 27 Y HN 0.316 nan 8.280 nan 0.000 0.585 28 G N -1.089 107.889 108.800 0.297 0.000 2.550 28 G HA2 -0.345 3.619 3.960 0.007 0.000 0.222 28 G HA3 -0.345 3.619 3.960 0.007 0.000 0.222 28 G C 1.300 176.069 174.900 -0.219 0.000 1.113 28 G CA 1.241 46.453 45.100 0.187 0.000 0.748 28 G HN 0.583 nan 8.290 nan 0.000 0.585 29 F N 1.570 121.169 119.950 -0.584 0.000 2.220 29 F HA 0.154 4.685 4.527 0.006 0.000 0.290 29 F C 2.068 177.590 175.800 -0.464 0.000 1.080 29 F CA 0.955 58.409 58.000 -0.909 0.000 1.318 29 F CB -0.301 38.267 39.000 -0.721 0.000 1.063 29 F HN 0.091 nan 8.300 nan 0.000 0.498 30 D N 0.661 120.837 120.400 -0.373 0.000 2.228 30 D HA -0.186 4.458 4.640 0.007 0.000 0.203 30 D C 2.409 178.463 176.300 -0.411 0.000 0.988 30 D CA 1.059 54.824 54.000 -0.391 0.000 0.864 30 D CB -0.169 40.507 40.800 -0.207 0.000 0.928 30 D HN 0.187 nan 8.370 nan 0.000 0.469 31 I N 0.325 120.627 120.570 -0.446 0.000 2.090 31 I HA -0.202 3.972 4.170 0.007 0.000 0.236 31 I C 2.408 178.352 176.117 -0.288 0.000 1.064 31 I CA 0.830 61.902 61.300 -0.380 0.000 1.324 31 I CB -1.119 36.658 38.000 -0.371 0.000 1.044 31 I HN -0.034 nan 8.210 nan 0.000 0.399 32 V N 0.393 120.128 119.914 -0.299 0.000 2.568 32 V HA -0.298 3.826 4.120 0.007 0.000 0.253 32 V C 2.729 178.647 176.094 -0.294 0.000 1.072 32 V CA 1.400 63.563 62.300 -0.227 0.000 1.084 32 V CB -1.003 30.731 31.823 -0.150 0.000 0.676 32 V HN 0.474 nan 8.190 nan 0.000 0.469 33 C N 0.153 119.167 119.300 -0.477 0.000 2.466 33 C HA 0.032 4.496 4.460 0.007 0.000 0.278 33 C C 3.125 177.982 174.990 -0.223 0.000 1.288 33 C CA 0.568 59.344 59.018 -0.404 0.000 1.722 33 C CB -1.229 26.187 27.740 -0.541 0.000 2.017 33 C HN 0.627 nan 8.230 nan 0.000 0.488 34 A N 1.018 123.708 122.820 -0.216 0.000 1.873 34 A HA -0.084 4.240 4.320 0.007 0.000 0.218 34 A C 2.381 179.898 177.584 -0.111 0.000 1.193 34 A CA 2.520 54.470 52.037 -0.145 0.000 0.629 34 A CB -1.165 17.750 19.000 -0.143 0.000 0.826 34 A HN 0.597 nan 8.150 nan 0.000 0.447 35 A N -0.639 122.114 122.820 -0.112 0.000 1.859 35 A HA -0.124 4.200 4.320 0.007 0.000 0.217 35 A C 2.274 179.829 177.584 -0.048 0.000 1.198 35 A CA 2.291 54.287 52.037 -0.068 0.000 0.629 35 A CB -1.276 17.688 19.000 -0.061 0.000 0.830 35 A HN 0.537 nan 8.150 nan 0.000 0.446 36 V N -0.200 119.675 119.914 -0.065 0.000 2.287 36 V HA -0.253 3.871 4.120 0.007 0.000 0.248 36 V C 2.811 178.871 176.094 -0.055 0.000 1.053 36 V CA 2.486 64.762 62.300 -0.040 0.000 1.027 36 V CB -0.895 30.904 31.823 -0.040 0.000 0.646 36 V HN 0.580 nan 8.190 nan 0.000 0.447 37 S N -0.384 115.243 115.700 -0.120 0.000 2.383 37 S HA -0.180 4.295 4.470 0.007 0.000 0.227 37 S C 2.046 176.598 174.600 -0.080 0.000 1.026 37 S CA 1.776 59.886 58.200 -0.149 0.000 0.981 37 S CB -0.386 62.728 63.200 -0.144 0.000 0.818 37 S HN 0.750 nan 8.310 nan 0.000 0.472 38 T N 3.197 117.722 114.554 -0.049 0.000 2.674 38 T HA -0.016 4.338 4.350 0.007 0.000 0.265 38 T C 1.783 176.490 174.700 0.011 0.000 1.039 38 T CA 1.109 63.193 62.100 -0.027 0.000 1.150 38 T CB -0.564 68.292 68.868 -0.020 0.000 0.864 38 T HN 0.270 nan 8.240 nan 0.000 0.427 39 L N 0.881 122.150 121.223 0.076 0.000 2.083 39 L HA -0.115 4.229 4.340 0.007 0.000 0.209 39 L C 2.934 179.945 176.870 0.235 0.000 1.083 39 L CA 0.940 55.908 54.840 0.213 0.000 0.752 39 L CB -0.740 41.489 42.059 0.283 0.000 0.899 39 L HN 0.241 nan 8.230 nan 0.000 0.433 40 S N -0.389 115.410 115.700 0.165 0.000 2.351 40 S HA -0.159 4.315 4.470 0.007 0.000 0.220 40 S C 1.983 176.431 174.600 -0.253 0.000 1.035 40 S CA 1.387 59.525 58.200 -0.104 0.000 1.031 40 S CB -0.166 62.953 63.200 -0.135 0.000 0.928 40 S HN 0.276 nan 8.310 nan 0.000 0.433 41 M N 1.490 120.994 119.600 -0.160 0.000 2.229 41 M HA 0.004 4.488 4.480 0.007 0.000 0.264 41 M C 1.899 178.114 176.300 -0.142 0.000 1.063 41 M CA 0.987 56.196 55.300 -0.153 0.000 1.114 41 M CB -1.748 30.787 32.600 -0.108 0.000 1.387 41 M HN 0.266 nan 8.290 nan 0.000 0.420 42 N N 0.993 119.629 118.700 -0.107 0.000 2.084 42 N HA -0.154 4.590 4.740 0.007 0.000 0.190 42 N C 1.578 177.008 175.510 -0.134 0.000 1.030 42 N CA 1.011 54.010 53.050 -0.085 0.000 0.849 42 N CB -0.197 38.272 38.487 -0.029 0.000 1.012 42 N HN 0.178 nan 8.380 nan 0.000 0.423 43 L N 0.320 121.411 121.223 -0.221 0.000 1.971 43 L HA -0.143 4.202 4.340 0.007 0.000 0.215 43 L C 2.051 178.736 176.870 -0.308 0.000 1.072 43 L CA 1.644 56.284 54.840 -0.333 0.000 0.758 43 L CB -0.998 40.624 42.059 -0.729 0.000 0.889 43 L HN 0.075 nan 8.230 nan 0.000 0.433 44 V N 0.556 120.275 119.914 -0.323 0.000 2.392 44 V HA -0.313 3.811 4.120 0.007 0.000 0.249 44 V C 2.449 178.443 176.094 -0.167 0.000 1.059 44 V CA 2.063 64.214 62.300 -0.249 0.000 1.051 44 V CB -0.968 30.720 31.823 -0.224 0.000 0.658 44 V HN 0.557 nan 8.190 nan 0.000 0.455 45 N N 0.293 118.909 118.700 -0.140 0.000 2.148 45 N HA -0.026 4.718 4.740 0.007 0.000 0.186 45 N C 1.973 177.433 175.510 -0.082 0.000 1.031 45 N CA 1.551 54.543 53.050 -0.096 0.000 0.848 45 N CB -0.396 38.044 38.487 -0.079 0.000 1.005 45 N HN 0.448 nan 8.380 nan 0.000 0.427 46 A N 1.625 124.395 122.820 -0.083 0.000 1.978 46 A HA -0.058 4.266 4.320 0.007 0.000 0.220 46 A C 2.319 179.865 177.584 -0.064 0.000 1.170 46 A CA 0.879 52.879 52.037 -0.061 0.000 0.636 46 A CB -0.727 18.244 19.000 -0.049 0.000 0.810 46 A HN 0.228 nan 8.150 nan 0.000 0.448 47 L N -1.178 119.987 121.223 -0.096 0.000 2.201 47 L HA -0.153 4.191 4.340 0.007 0.000 0.212 47 L C 2.562 179.391 176.870 -0.069 0.000 1.105 47 L CA 1.718 56.503 54.840 -0.093 0.000 0.775 47 L CB -0.143 41.825 42.059 -0.151 0.000 0.913 47 L HN 0.561 nan 8.230 nan 0.000 0.440 48 E N -0.515 119.643 120.200 -0.070 0.000 2.030 48 E HA -0.118 4.236 4.350 0.007 0.000 0.189 48 E C 2.016 178.592 176.600 -0.039 0.000 0.974 48 E CA 1.181 57.549 56.400 -0.054 0.000 0.807 48 E CB -0.078 29.587 29.700 -0.059 0.000 0.771 48 E HN 0.128 nan 8.360 nan 0.000 0.451 49 V N 0.931 120.822 119.914 -0.040 0.000 2.307 49 V HA -0.191 3.933 4.120 0.007 0.000 0.245 49 V C 2.343 178.423 176.094 -0.023 0.000 1.045 49 V CA 1.734 64.017 62.300 -0.030 0.000 1.024 49 V CB -0.451 31.354 31.823 -0.030 0.000 0.651 49 V HN 0.298 nan 8.190 nan 0.000 0.449 50 L N -0.698 120.511 121.223 -0.024 0.000 2.513 50 L HA 0.296 4.640 4.340 0.007 0.000 0.222 50 L C 2.026 178.889 176.870 -0.011 0.000 1.096 50 L CA 0.852 55.683 54.840 -0.015 0.000 0.857 50 L CB -0.221 41.830 42.059 -0.013 0.000 1.026 50 L HN 0.312 nan 8.230 nan 0.000 0.469 51 A N -1.984 120.826 122.820 -0.016 0.000 2.469 51 A HA 0.083 4.407 4.320 0.007 0.000 0.245 51 A C 0.671 178.250 177.584 -0.008 0.000 1.221 51 A CA -0.066 51.966 52.037 -0.008 0.000 0.946 51 A CB 0.239 19.235 19.000 -0.008 0.000 1.049 51 A HN 0.275 nan 8.150 nan 0.000 0.529 52 D N -1.297 119.095 120.400 -0.014 0.000 2.837 52 D HA -0.181 4.463 4.640 0.007 0.000 0.230 52 D C -0.387 175.906 176.300 -0.011 0.000 1.152 52 D CA 1.007 55.000 54.000 -0.012 0.000 0.736 52 D CB -1.713 39.083 40.800 -0.005 0.000 1.084 52 D HN 0.406 nan 8.370 nan 0.000 0.429 53 C N 1.047 120.335 119.300 -0.019 0.000 2.301 53 C HA 0.553 5.017 4.460 0.007 0.000 0.323 53 C C 0.403 175.372 174.990 -0.035 0.000 1.265 53 C CA -0.308 58.699 59.018 -0.019 0.000 1.503 53 C CB 0.536 28.266 27.740 -0.017 0.000 2.195 53 C HN 0.299 nan 8.230 nan 0.000 0.477 54 T N 6.561 121.099 114.554 -0.027 0.000 3.005 54 T HA 0.307 4.662 4.350 0.007 0.000 0.323 54 T C 0.493 175.171 174.700 -0.036 0.000 1.131 54 T CA -0.205 61.872 62.100 -0.038 0.000 0.977 54 T CB -0.006 68.844 68.868 -0.029 0.000 1.055 54 T HN 0.877 nan 8.240 nan 0.000 0.562 55 V N 1.737 121.616 119.914 -0.058 0.000 3.432 55 V HA 0.424 4.549 4.120 0.007 0.000 0.304 55 V C 0.750 176.818 176.094 -0.043 0.000 1.107 55 V CA -0.718 61.550 62.300 -0.053 0.000 1.153 55 V CB 0.964 32.721 31.823 -0.109 0.000 1.072 55 V HN 0.641 nan 8.190 nan 0.000 0.485 56 S N 2.129 117.816 115.700 -0.021 0.000 2.416 56 S HA 0.544 5.018 4.470 0.007 0.000 0.287 56 S C -0.710 173.867 174.600 -0.039 0.000 1.139 56 S CA -0.577 57.608 58.200 -0.027 0.000 1.058 56 S CB -0.198 63.001 63.200 -0.002 0.000 0.967 56 S HN 0.890 nan 8.310 nan 0.000 0.495 57 L N 4.866 126.059 121.223 -0.051 0.000 2.334 57 L HA 0.687 5.031 4.340 0.007 0.000 0.273 57 L C -0.594 176.258 176.870 -0.031 0.000 1.013 57 L CA -0.043 54.761 54.840 -0.060 0.000 0.816 57 L CB 1.830 43.843 42.059 -0.077 0.000 1.278 57 L HN 0.761 nan 8.230 nan 0.000 0.431 58 Q N 5.280 125.065 119.800 -0.025 0.000 2.281 58 Q HA 0.700 5.044 4.340 0.007 0.000 0.263 58 Q C -1.701 174.315 176.000 0.025 0.000 0.989 58 Q CA -0.575 55.247 55.803 0.033 0.000 0.852 58 Q CB 1.835 30.638 28.738 0.108 0.000 1.337 58 Q HN 0.847 nan 8.270 nan 0.000 0.418 59 M N 1.345 120.985 119.600 0.067 0.000 2.949 59 M HA 0.678 5.162 4.480 0.007 0.000 0.270 59 M C -2.257 174.116 176.300 0.121 0.000 1.221 59 M CA -0.789 54.561 55.300 0.083 0.000 0.818 59 M CB 2.615 35.223 32.600 0.014 0.000 1.635 59 M HN 0.637 nan 8.290 nan 0.000 0.492 60 D N -0.657 119.833 120.400 0.152 0.000 2.807 60 D HA 0.153 4.797 4.640 0.007 0.000 0.279 60 D C -1.434 174.973 176.300 0.179 0.000 1.247 60 D CA -0.538 53.555 54.000 0.155 0.000 0.749 60 D CB 1.252 42.158 40.800 0.177 0.000 1.264 60 D HN 0.878 nan 8.370 nan 0.000 0.421 61 E N -0.047 120.252 120.200 0.165 0.000 2.685 61 E HA 0.175 4.529 4.350 0.007 0.000 0.208 61 E C -0.514 176.180 176.600 0.157 0.000 0.996 61 E CA -0.494 55.990 56.400 0.140 0.000 1.054 61 E CB 0.434 30.195 29.700 0.102 0.000 1.075 61 E HN 0.268 nan 8.360 nan 0.000 0.460 62 F N 2.142 122.116 119.950 0.041 0.000 2.396 62 F HA 0.155 4.686 4.527 0.006 0.000 0.343 62 F C 0.827 176.640 175.800 0.021 0.000 1.104 62 F CA -0.634 57.383 58.000 0.028 0.000 1.161 62 F CB 0.678 39.693 39.000 0.025 0.000 1.146 62 F HN -0.066 nan 8.300 nan 0.000 0.522 63 D N 4.623 124.472 120.400 -0.919 0.000 2.697 63 D HA -0.194 4.450 4.640 0.007 0.000 0.235 63 D C 0.821 176.915 176.300 -0.343 0.000 1.167 63 D CA 1.522 55.040 54.000 -0.803 0.000 0.656 63 D CB -1.153 38.923 40.800 -1.207 0.000 1.025 63 D HN 1.404 nan 8.370 nan 0.000 0.419 64 G N -0.670 108.016 108.800 -0.190 0.000 2.160 64 G HA2 0.131 4.095 3.960 0.007 0.000 0.244 64 G HA3 0.131 4.095 3.960 0.007 0.000 0.244 64 G C 0.842 175.647 174.900 -0.157 0.000 1.022 64 G CA 0.691 45.728 45.100 -0.106 0.000 0.741 64 G HN 1.628 nan 8.290 nan 0.000 0.508 65 G N -1.248 107.489 108.800 -0.104 0.000 3.488 65 G HA2 0.212 4.177 3.960 0.007 0.000 0.612 65 G HA3 0.212 4.177 3.960 0.007 0.000 0.612 65 G C -0.371 174.449 174.900 -0.135 0.000 1.622 65 G CA 0.541 45.585 45.100 -0.093 0.000 1.268 65 G HN 2.065 nan 8.290 nan 0.000 0.593 66 Y N 2.463 122.751 120.300 -0.020 0.000 2.433 66 Y HA 0.705 5.258 4.550 0.004 0.000 0.337 66 Y C -0.453 175.552 175.900 0.175 0.000 1.026 66 Y CA -1.305 56.827 58.100 0.052 0.000 1.037 66 Y CB 1.797 40.290 38.460 0.055 0.000 1.245 66 Y HN 0.908 nan 8.280 nan 0.000 0.443 67 M N 7.568 126.824 119.600 -0.573 0.000 2.224 67 M HA 0.416 4.900 4.480 0.007 0.000 0.281 67 M C -2.176 173.747 176.300 -0.627 0.000 1.025 67 M CA -0.580 54.444 55.300 -0.460 0.000 0.954 67 M CB 1.516 34.013 32.600 -0.172 0.000 1.639 67 M HN 0.799 nan 8.290 nan 0.000 0.461 68 K N 5.680 125.788 120.400 -0.487 0.000 2.270 68 K HA 0.671 4.995 4.320 0.007 0.000 0.255 68 K C -1.804 174.718 176.600 -0.130 0.000 0.936 68 K CA -0.564 55.571 56.287 -0.254 0.000 0.809 68 K CB 1.553 34.020 32.500 -0.054 0.000 1.131 68 K HN 0.804 nan 8.250 nan 0.000 0.427 69 I N 3.470 123.980 120.570 -0.101 0.000 2.420 69 I HA 0.187 4.361 4.170 0.007 0.000 0.282 69 I C -0.633 175.488 176.117 0.006 0.000 1.019 69 I CA -0.722 60.517 61.300 -0.102 0.000 1.130 69 I CB 1.569 39.428 38.000 -0.235 0.000 1.262 69 I HN 0.552 nan 8.210 nan 0.000 0.454 70 D N 5.590 126.015 120.400 0.042 0.000 2.228 70 D HA 0.501 5.145 4.640 0.007 0.000 0.247 70 D C 0.129 176.506 176.300 0.127 0.000 0.995 70 D CA -0.254 53.821 54.000 0.125 0.000 0.903 70 D CB 2.652 43.553 40.800 0.167 0.000 1.205 70 D HN 0.431 nan 8.370 nan 0.000 0.459 71 L N 1.575 122.905 121.223 0.178 0.000 3.217 71 L HA -0.017 4.327 4.340 0.007 0.000 0.288 71 L C 2.089 179.046 176.870 0.145 0.000 1.202 71 L CA 0.057 54.994 54.840 0.162 0.000 1.027 71 L CB 0.316 42.505 42.059 0.218 0.000 1.427 71 L HN 0.366 nan 8.230 nan 0.000 0.600 72 S N -0.103 115.679 115.700 0.137 0.000 2.359 72 S HA -0.233 4.241 4.470 0.007 0.000 0.224 72 S C 1.456 176.032 174.600 -0.040 0.000 1.035 72 S CA 1.312 59.522 58.200 0.018 0.000 1.018 72 S CB -0.645 62.515 63.200 -0.068 0.000 0.876 72 S HN 0.445 nan 8.310 nan 0.000 0.448 73 Y N 1.992 122.313 120.300 0.035 0.000 2.488 73 Y HA 0.486 5.043 4.550 0.010 0.000 0.319 73 Y C 0.321 176.235 175.900 0.023 0.000 1.212 73 Y CA -0.304 57.812 58.100 0.026 0.000 1.273 73 Y CB -0.518 37.955 38.460 0.021 0.000 1.074 73 Y HN 0.262 nan 8.280 nan 0.000 0.503 74 I N 0.115 120.766 120.570 0.135 0.000 2.447 74 I HA 0.178 4.352 4.170 0.007 0.000 0.287 74 I C -0.046 176.108 176.117 0.061 0.000 1.023 74 I CA -0.713 60.643 61.300 0.093 0.000 1.083 74 I CB 1.980 40.031 38.000 0.084 0.000 1.245 74 I HN -0.059 nan 8.210 nan 0.000 0.434 75 T N 0.869 115.452 114.554 0.048 0.000 3.783 75 T HA 0.273 4.628 4.350 0.007 0.000 0.262 75 T C 0.297 175.017 174.700 0.034 0.000 1.381 75 T CA -0.287 61.834 62.100 0.034 0.000 1.155 75 T CB -0.397 68.487 68.868 0.027 0.000 1.256 75 T HN 0.756 nan 8.240 nan 0.000 0.807 76 N N 0.491 119.215 118.700 0.041 0.000 2.026 76 N HA 0.002 4.746 4.740 0.007 0.000 0.239 76 N C 1.727 177.267 175.510 0.050 0.000 1.283 76 N CA -0.032 53.041 53.050 0.038 0.000 0.816 76 N CB 0.427 38.934 38.487 0.034 0.000 1.263 76 N HN 0.459 nan 8.380 nan 0.000 0.470 77 K N 0.312 120.751 120.400 0.065 0.000 2.242 77 K HA -0.036 4.288 4.320 0.007 0.000 0.206 77 K C 1.122 177.770 176.600 0.080 0.000 1.045 77 K CA 1.581 57.923 56.287 0.093 0.000 0.930 77 K CB -0.189 32.372 32.500 0.103 0.000 0.726 77 K HN -0.110 nan 8.250 nan 0.000 0.462 78 S N 0.964 116.696 115.700 0.053 0.000 2.603 78 S HA -0.042 4.432 4.470 0.007 0.000 0.220 78 S C -0.128 174.495 174.600 0.038 0.000 0.967 78 S CA 0.016 58.240 58.200 0.041 0.000 0.920 78 S CB -0.213 63.003 63.200 0.027 0.000 0.773 78 S HN 0.440 nan 8.310 nan 0.000 0.529 79 D N 2.321 122.747 120.400 0.043 0.000 2.371 79 D HA 0.022 4.666 4.640 0.007 0.000 0.256 79 D C 1.544 177.869 176.300 0.042 0.000 1.193 79 D CA -0.200 53.822 54.000 0.036 0.000 0.881 79 D CB 0.703 41.522 40.800 0.032 0.000 1.143 79 D HN 0.088 nan 8.370 nan 0.000 0.473 80 E N 4.791 125.011 120.200 0.034 0.000 2.164 80 E HA -0.353 4.001 4.350 0.007 0.000 0.206 80 E C 0.975 177.600 176.600 0.041 0.000 1.032 80 E CA 1.566 57.987 56.400 0.034 0.000 0.832 80 E CB -0.338 29.377 29.700 0.024 0.000 0.742 80 E HN 0.614 nan 8.360 nan 0.000 0.460 81 K N 0.467 120.888 120.400 0.035 0.000 2.097 81 K HA -0.034 4.290 4.320 0.007 0.000 0.206 81 K C 2.432 179.060 176.600 0.046 0.000 1.049 81 K CA 1.341 57.648 56.287 0.033 0.000 0.933 81 K CB -0.065 32.447 32.500 0.021 0.000 0.717 81 K HN 0.040 nan 8.250 nan 0.000 0.442 82 V N 1.512 121.459 119.914 0.055 0.000 2.270 82 V HA -0.218 3.906 4.120 0.007 0.000 0.245 82 V C 2.395 178.575 176.094 0.143 0.000 1.043 82 V CA 1.569 63.915 62.300 0.077 0.000 1.014 82 V CB -0.394 31.478 31.823 0.082 0.000 0.645 82 V HN 0.288 nan 8.190 nan 0.000 0.447 83 Q N -0.482 119.400 119.800 0.137 0.000 2.124 83 Q HA -0.186 4.158 4.340 0.007 0.000 0.202 83 Q C 2.222 178.306 176.000 0.141 0.000 0.977 83 Q CA 1.600 57.494 55.803 0.153 0.000 0.850 83 Q CB -0.715 28.073 28.738 0.085 0.000 0.901 83 Q HN 0.574 nan 8.270 nan 0.000 0.429 84 L N 0.231 121.513 121.223 0.097 0.000 2.046 84 L HA -0.142 4.202 4.340 0.007 0.000 0.208 84 L C 2.078 179.014 176.870 0.108 0.000 1.077 84 L CA 1.521 56.410 54.840 0.081 0.000 0.747 84 L CB -0.591 41.499 42.059 0.053 0.000 0.896 84 L HN 0.143 nan 8.230 nan 0.000 0.432 85 L N -1.751 119.540 121.223 0.114 0.000 2.056 85 L HA -0.215 4.130 4.340 0.007 0.000 0.207 85 L C 2.500 179.496 176.870 0.210 0.000 1.078 85 L CA 1.562 56.469 54.840 0.111 0.000 0.749 85 L CB -0.601 41.484 42.059 0.043 0.000 0.901 85 L HN 0.278 nan 8.230 nan 0.000 0.433 86 F N 0.675 120.679 119.950 0.092 0.000 2.171 86 F HA -0.212 4.322 4.527 0.011 0.000 0.300 86 F C 2.619 178.527 175.800 0.180 0.000 1.090 86 F CA 0.763 58.862 58.000 0.164 0.000 1.293 86 F CB 0.221 39.300 39.000 0.132 0.000 1.013 86 F HN 0.122 nan 8.300 nan 0.000 0.486 87 E N 0.282 120.660 120.200 0.297 0.000 2.150 87 E HA -0.188 4.166 4.350 0.007 0.000 0.193 87 E C 2.250 178.912 176.600 0.104 0.000 0.985 87 E CA 1.009 57.479 56.400 0.117 0.000 0.814 87 E CB -0.378 29.354 29.700 0.053 0.000 0.752 87 E HN 0.463 nan 8.360 nan 0.000 0.466 88 A N 0.724 123.635 122.820 0.151 0.000 2.014 88 A HA -0.114 4.211 4.320 0.007 0.000 0.218 88 A C 1.904 179.587 177.584 0.165 0.000 1.163 88 A CA 0.618 52.725 52.037 0.118 0.000 0.652 88 A CB -0.549 18.517 19.000 0.109 0.000 0.808 88 A HN 0.247 nan 8.150 nan 0.000 0.449 89 F N -0.028 119.995 119.950 0.122 0.000 2.259 89 F HA -0.020 4.510 4.527 0.005 0.000 0.298 89 F C 1.657 177.565 175.800 0.180 0.000 1.088 89 F CA 1.238 59.343 58.000 0.174 0.000 1.358 89 F CB -0.124 39.029 39.000 0.254 0.000 1.040 89 F HN 0.204 nan 8.300 nan 0.000 0.505 90 L N -0.051 121.145 121.223 -0.046 0.000 2.156 90 L HA -0.020 4.324 4.340 0.007 0.000 0.208 90 L C 1.983 178.645 176.870 -0.347 0.000 1.095 90 L CA 1.450 55.965 54.840 -0.543 0.000 0.770 90 L CB -1.137 40.543 42.059 -0.632 0.000 0.914 90 L HN 0.276 nan 8.230 nan 0.000 0.439 91 L N -0.556 120.568 121.223 -0.166 0.000 2.217 91 L HA 0.129 4.473 4.340 0.007 0.000 0.211 91 L C 2.153 178.965 176.870 -0.096 0.000 1.107 91 L CA 1.744 56.516 54.840 -0.113 0.000 0.783 91 L CB -0.991 41.036 42.059 -0.053 0.000 0.919 91 L HN 0.270 nan 8.230 nan 0.000 0.442 92 G N -0.531 108.211 108.800 -0.096 0.000 2.411 92 G HA2 -0.092 3.872 3.960 0.007 0.000 0.213 92 G HA3 -0.092 3.872 3.960 0.007 0.000 0.213 92 G C 1.481 176.312 174.900 -0.115 0.000 1.166 92 G CA 0.560 45.614 45.100 -0.076 0.000 0.802 92 G HN 0.306 nan 8.290 nan 0.000 0.533 93 I N 1.458 121.899 120.570 -0.214 0.000 2.353 93 I HA -0.089 4.086 4.170 0.007 0.000 0.248 93 I C 2.803 178.878 176.117 -0.069 0.000 1.119 93 I CA 1.222 62.430 61.300 -0.153 0.000 1.417 93 I CB -1.154 36.759 38.000 -0.146 0.000 1.078 93 I HN 0.100 nan 8.210 nan 0.000 0.421 94 T N 1.347 115.832 114.554 -0.115 0.000 2.746 94 T HA -0.121 4.233 4.350 0.007 0.000 0.267 94 T C 1.740 176.414 174.700 -0.044 0.000 1.039 94 T CA 1.235 63.285 62.100 -0.083 0.000 1.142 94 T CB -0.193 68.596 68.868 -0.132 0.000 0.866 94 T HN 0.288 nan 8.240 nan 0.000 0.444 95 N N 1.162 119.835 118.700 -0.046 0.000 2.188 95 N HA 0.049 4.793 4.740 0.007 0.000 0.184 95 N C 1.856 177.364 175.510 -0.003 0.000 1.018 95 N CA 0.775 53.811 53.050 -0.023 0.000 0.858 95 N CB -0.325 38.149 38.487 -0.022 0.000 0.989 95 N HN 0.361 nan 8.380 nan 0.000 0.426 96 L N 0.487 121.709 121.223 -0.001 0.000 2.156 96 L HA -0.007 4.337 4.340 0.007 0.000 0.208 96 L C 2.166 179.065 176.870 0.049 0.000 1.095 96 L CA 0.677 55.532 54.840 0.024 0.000 0.770 96 L CB -0.282 41.787 42.059 0.017 0.000 0.914 96 L HN 0.078 nan 8.230 nan 0.000 0.439 97 A N 0.176 123.021 122.820 0.041 0.000 2.169 97 A HA -0.115 4.209 4.320 0.007 0.000 0.212 97 A C 2.021 179.629 177.584 0.040 0.000 1.153 97 A CA 0.993 53.065 52.037 0.058 0.000 0.756 97 A CB -0.285 18.751 19.000 0.060 0.000 0.813 97 A HN 0.605 nan 8.150 nan 0.000 0.471 98 E N -1.392 118.823 120.200 0.024 0.000 2.460 98 E HA 0.050 4.405 4.350 0.007 0.000 0.200 98 E C 0.647 177.256 176.600 0.016 0.000 1.011 98 E CA 0.085 56.493 56.400 0.013 0.000 0.912 98 E CB -0.101 29.600 29.700 0.001 0.000 0.953 98 E HN 0.346 nan 8.360 nan 0.000 0.494 99 N N 0.438 119.154 118.700 0.026 0.000 2.392 99 N HA 0.076 4.820 4.740 0.007 0.000 0.177 99 N C -0.104 175.431 175.510 0.042 0.000 1.066 99 N CA 0.386 53.454 53.050 0.030 0.000 0.895 99 N CB 1.126 39.633 38.487 0.033 0.000 0.988 99 N HN -0.047 nan 8.380 nan 0.000 0.457 100 S N 0.734 116.469 115.700 0.058 0.000 2.539 100 S HA 0.180 4.654 4.470 0.007 0.000 0.185 100 S C -2.040 172.596 174.600 0.060 0.000 1.181 100 S CA -0.671 57.571 58.200 0.071 0.000 1.216 100 S CB 1.493 64.809 63.200 0.193 0.000 1.476 100 S HN 0.116 nan 8.310 nan 0.000 0.395 101 P HA -0.198 nan 4.420 nan 0.000 0.222 101 P C 1.324 178.621 177.300 -0.006 0.000 1.142 101 P CA 1.131 64.242 63.100 0.018 0.000 0.788 101 P CB 0.191 31.890 31.700 -0.000 0.000 0.767 102 E N -0.506 119.643 120.200 -0.085 0.000 2.107 102 E HA -0.137 4.218 4.350 0.007 0.000 0.191 102 E C 1.329 177.837 176.600 -0.153 0.000 0.982 102 E CA 1.135 57.405 56.400 -0.216 0.000 0.809 102 E CB -0.893 28.537 29.700 -0.449 0.000 0.756 102 E HN 0.239 nan 8.360 nan 0.000 0.459 103 F N 0.776 120.778 119.950 0.086 0.000 2.694 103 F HA 0.264 4.795 4.527 0.006 0.000 0.292 103 F C 0.842 176.757 175.800 0.192 0.000 1.121 103 F CA -0.293 57.806 58.000 0.165 0.000 1.352 103 F CB 0.787 39.958 39.000 0.284 0.000 1.107 103 F HN -0.256 nan 8.300 nan 0.000 0.597 104 V N -0.347 119.747 119.914 0.299 0.000 2.823 104 V HA 0.581 4.705 4.120 0.007 0.000 0.312 104 V C -0.470 175.706 176.094 0.137 0.000 1.072 104 V CA -0.640 61.788 62.300 0.212 0.000 0.937 104 V CB 2.113 34.041 31.823 0.174 0.000 1.013 104 V HN -0.014 nan 8.190 nan 0.000 0.430 105 T N 2.879 117.509 114.554 0.126 0.000 2.949 105 T HA 0.694 5.048 4.350 0.007 0.000 0.300 105 T C -0.474 174.290 174.700 0.107 0.000 0.988 105 T CA -0.308 61.850 62.100 0.098 0.000 0.993 105 T CB 1.503 70.424 68.868 0.087 0.000 0.984 105 T HN 0.972 nan 8.240 nan 0.000 0.442 106 A N 3.857 126.739 122.820 0.103 0.000 2.304 106 A HA 0.764 5.088 4.320 0.007 0.000 0.314 106 A C -0.238 177.425 177.584 0.132 0.000 1.187 106 A CA -0.791 51.334 52.037 0.146 0.000 0.810 106 A CB 0.734 19.818 19.000 0.140 0.000 1.183 106 A HN 0.715 nan 8.150 nan 0.000 0.487 107 K N 1.521 122.021 120.400 0.166 0.000 2.267 107 K HA 0.775 5.099 4.320 0.007 0.000 0.246 107 K C -1.263 175.448 176.600 0.185 0.000 0.954 107 K CA -0.489 55.877 56.287 0.132 0.000 0.824 107 K CB 2.328 34.888 32.500 0.100 0.000 1.167 107 K HN 0.640 nan 8.250 nan 0.000 0.431 108 I N 2.922 123.562 120.570 0.117 0.000 2.500 108 I HA 0.253 4.427 4.170 0.007 0.000 0.286 108 I C -1.001 175.158 176.117 0.070 0.000 1.063 108 I CA -0.867 60.502 61.300 0.114 0.000 1.062 108 I CB 1.609 39.632 38.000 0.037 0.000 1.223 108 I HN 0.350 nan 8.210 nan 0.000 0.435 109 M N 5.190 124.836 119.600 0.077 0.000 2.113 109 M HA 0.322 4.806 4.480 0.007 0.000 0.352 109 M C 0.189 176.508 176.300 0.032 0.000 1.170 109 M CA -0.575 54.754 55.300 0.049 0.000 1.053 109 M CB 0.757 33.389 32.600 0.053 0.000 1.601 109 M HN 0.551 nan 8.290 nan 0.000 0.459 110 T N 2.133 116.697 114.554 0.017 0.000 2.829 110 T HA 0.767 5.122 4.350 0.007 0.000 0.282 110 T C -0.267 174.436 174.700 0.004 0.000 0.990 110 T CA -0.649 61.453 62.100 0.004 0.000 1.028 110 T CB 1.733 70.598 68.868 -0.005 0.000 0.951 110 T HN 0.770 nan 8.240 nan 0.000 0.460 111 Q N 0.000 119.800 119.800 0.000 0.000 2.315 111 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 111 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 111 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481