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 1t1v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSGLRVYSTS VTGSREIKSQ QSEVTRILDG KRIQYQLVDI SQDNALRDEM DATA SEQUENCE RTLAGNPKAT PPQIVNGNHY CGDYELFVEA VEQDTLQEFL KLA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 S N 2.886 118.594 115.700 0.012 0.000 2.733 2 S HA 0.982 5.456 4.470 0.007 0.000 0.294 2 S C -0.520 174.098 174.600 0.030 0.000 1.149 2 S CA 0.568 58.781 58.200 0.022 0.000 1.034 2 S CB 0.988 64.202 63.200 0.025 0.000 1.015 2 S HN 1.680 nan 8.310 nan 0.000 0.486 3 G N 3.127 111.949 108.800 0.038 0.000 2.513 3 G HA2 0.251 4.215 3.960 0.007 0.000 0.182 3 G HA3 0.251 4.215 3.960 0.007 0.000 0.182 3 G C -1.523 173.409 174.900 0.054 0.000 1.190 3 G CA -0.487 44.640 45.100 0.046 0.000 0.987 3 G HN 0.946 nan 8.290 nan 0.000 0.479 4 L N 1.460 122.722 121.223 0.065 0.000 2.453 4 L HA 0.736 5.080 4.340 0.007 0.000 0.272 4 L C 0.620 177.545 176.870 0.091 0.000 1.182 4 L CA 0.107 54.998 54.840 0.084 0.000 0.858 4 L CB 0.668 42.795 42.059 0.113 0.000 1.120 4 L HN 0.740 nan 8.230 nan 0.000 0.474 5 R N 3.685 124.223 120.500 0.063 0.000 2.673 5 R HA 0.702 5.046 4.340 0.007 0.000 0.281 5 R C -2.073 174.217 176.300 -0.017 0.000 0.991 5 R CA -0.754 55.343 56.100 -0.006 0.000 0.896 5 R CB 1.823 32.045 30.300 -0.130 0.000 1.201 5 R HN 0.497 nan 8.270 nan 0.000 0.457 6 V N 4.615 124.518 119.914 -0.018 0.000 2.448 6 V HA 0.384 4.508 4.120 0.007 0.000 0.295 6 V C -1.031 174.998 176.094 -0.108 0.000 1.025 6 V CA -0.721 61.561 62.300 -0.030 0.000 0.859 6 V CB 1.380 33.172 31.823 -0.052 0.000 0.988 6 V HN 0.638 nan 8.190 nan 0.000 0.431 7 Y N 3.265 123.607 120.300 0.071 0.000 2.316 7 Y HA 0.553 5.106 4.550 0.006 0.000 0.331 7 Y C 0.892 176.817 175.900 0.041 0.000 1.083 7 Y CA 0.147 58.283 58.100 0.060 0.000 1.206 7 Y CB 1.594 40.091 38.460 0.062 0.000 1.195 7 Y HN 0.774 nan 8.280 nan 0.000 0.497 8 S N 1.025 116.826 115.700 0.167 0.000 2.697 8 S HA 0.779 5.253 4.470 0.007 0.000 0.289 8 S C -0.823 173.832 174.600 0.090 0.000 1.149 8 S CA -0.894 57.365 58.200 0.099 0.000 0.850 8 S CB 2.165 65.403 63.200 0.063 0.000 1.151 8 S HN 0.515 nan 8.310 nan 0.000 0.491 9 T N 0.135 114.722 114.554 0.056 0.000 2.916 9 T HA 0.541 4.895 4.350 0.007 0.000 0.298 9 T C 0.759 175.476 174.700 0.028 0.000 1.031 9 T CA 0.009 62.135 62.100 0.043 0.000 0.993 9 T CB 1.450 70.340 68.868 0.036 0.000 1.045 9 T HN 1.019 nan 8.240 nan 0.000 0.454 10 S N 2.648 118.363 115.700 0.025 0.000 2.528 10 S HA 0.265 4.739 4.470 0.007 0.000 0.219 10 S C 0.305 174.913 174.600 0.012 0.000 0.985 10 S CA -0.112 58.099 58.200 0.017 0.000 0.914 10 S CB 0.132 63.343 63.200 0.017 0.000 0.776 10 S HN 0.494 nan 8.310 nan 0.000 0.526 11 V N 1.311 121.232 119.914 0.012 0.000 2.488 11 V HA 0.742 4.866 4.120 0.007 0.000 0.293 11 V C -0.506 175.591 176.094 0.005 0.000 1.027 11 V CA -0.167 62.137 62.300 0.007 0.000 0.862 11 V CB 1.209 33.036 31.823 0.007 0.000 1.008 11 V HN 0.426 nan 8.190 nan 0.000 0.428 12 T N 2.437 116.992 114.554 0.001 0.000 2.893 12 T HA 0.499 4.853 4.350 0.007 0.000 0.337 12 T C 0.766 175.463 174.700 -0.005 0.000 1.587 12 T CA 0.396 62.495 62.100 -0.002 0.000 1.066 12 T CB 1.762 70.628 68.868 -0.003 0.000 1.414 12 T HN 0.735 nan 8.240 nan 0.000 0.488 13 G N 1.074 109.870 108.800 -0.006 0.000 2.939 13 G HA2 0.229 4.193 3.960 0.007 0.000 0.210 13 G HA3 0.229 4.193 3.960 0.007 0.000 0.210 13 G C 0.623 175.516 174.900 -0.012 0.000 1.160 13 G CA 0.446 45.542 45.100 -0.008 0.000 0.770 13 G HN 0.805 nan 8.290 nan 0.000 0.543 14 S N 0.047 115.738 115.700 -0.015 0.000 2.448 14 S HA 0.268 4.742 4.470 0.007 0.000 0.279 14 S C 1.567 176.149 174.600 -0.029 0.000 1.195 14 S CA -0.534 57.653 58.200 -0.021 0.000 1.051 14 S CB 0.765 63.952 63.200 -0.023 0.000 0.948 14 S HN 0.400 nan 8.310 nan 0.000 0.493 15 R N 3.035 123.516 120.500 -0.031 0.000 2.115 15 R HA -0.061 4.283 4.340 0.007 0.000 0.226 15 R C 2.163 178.427 176.300 -0.060 0.000 1.100 15 R CA 1.538 57.615 56.100 -0.038 0.000 0.980 15 R CB -0.144 30.137 30.300 -0.031 0.000 0.875 15 R HN 0.829 nan 8.270 nan 0.000 0.445 16 E N 1.255 121.415 120.200 -0.067 0.000 2.023 16 E HA -0.212 4.142 4.350 0.007 0.000 0.196 16 E C 1.829 178.350 176.600 -0.131 0.000 1.003 16 E CA 1.427 57.764 56.400 -0.104 0.000 0.809 16 E CB -0.081 29.567 29.700 -0.086 0.000 0.755 16 E HN 0.233 nan 8.360 nan 0.000 0.449 17 I N 0.778 121.295 120.570 -0.087 0.000 2.127 17 I HA -0.328 3.846 4.170 0.007 0.000 0.241 17 I C 2.540 178.608 176.117 -0.081 0.000 1.075 17 I CA 1.548 62.801 61.300 -0.077 0.000 1.334 17 I CB -0.284 37.694 38.000 -0.037 0.000 1.040 17 I HN 0.118 nan 8.210 nan 0.000 0.405 18 K N 0.576 120.939 120.400 -0.062 0.000 2.057 18 K HA -0.167 4.157 4.320 0.007 0.000 0.207 18 K C 2.317 178.878 176.600 -0.065 0.000 1.049 18 K CA 1.955 58.212 56.287 -0.049 0.000 0.931 18 K CB -0.268 32.213 32.500 -0.032 0.000 0.714 18 K HN 0.441 nan 8.250 nan 0.000 0.440 19 S N 1.253 116.899 115.700 -0.090 0.000 2.368 19 S HA -0.182 4.292 4.470 0.007 0.000 0.224 19 S C 2.061 176.566 174.600 -0.159 0.000 1.029 19 S CA 0.855 58.994 58.200 -0.102 0.000 0.988 19 S CB -0.313 62.825 63.200 -0.104 0.000 0.838 19 S HN 0.287 nan 8.310 nan 0.000 0.462 20 Q N 1.404 121.036 119.800 -0.281 0.000 2.079 20 Q HA -0.182 4.162 4.340 0.007 0.000 0.200 20 Q C 2.708 178.614 176.000 -0.157 0.000 0.974 20 Q CA 1.605 57.137 55.803 -0.452 0.000 0.840 20 Q CB -0.342 27.955 28.738 -0.735 0.000 0.898 20 Q HN 0.940 nan 8.270 nan 0.000 0.430 21 Q N 0.591 120.326 119.800 -0.108 0.000 2.119 21 Q HA -0.135 4.209 4.340 0.007 0.000 0.201 21 Q C 2.088 178.051 176.000 -0.062 0.000 0.972 21 Q CA 1.813 57.577 55.803 -0.066 0.000 0.847 21 Q CB -0.334 28.385 28.738 -0.032 0.000 0.903 21 Q HN 0.269 nan 8.270 nan 0.000 0.433 22 S N 0.671 116.345 115.700 -0.044 0.000 2.368 22 S HA -0.233 4.241 4.470 0.007 0.000 0.224 22 S C 1.928 176.519 174.600 -0.015 0.000 1.029 22 S CA 1.120 59.307 58.200 -0.021 0.000 0.988 22 S CB -0.354 62.839 63.200 -0.011 0.000 0.838 22 S HN 0.584 nan 8.310 nan 0.000 0.462 23 E N 0.803 121.003 120.200 -0.000 0.000 2.085 23 E HA -0.121 4.233 4.350 0.007 0.000 0.194 23 E C 1.917 178.514 176.600 -0.006 0.000 0.994 23 E CA 1.411 57.840 56.400 0.049 0.000 0.801 23 E CB -0.200 29.594 29.700 0.157 0.000 0.743 23 E HN 0.427 nan 8.360 nan 0.000 0.453 24 V N 0.848 120.680 119.914 -0.137 0.000 2.307 24 V HA -0.262 3.862 4.120 0.007 0.000 0.245 24 V C 2.687 178.564 176.094 -0.362 0.000 1.045 24 V CA 2.243 64.241 62.300 -0.503 0.000 1.024 24 V CB -0.796 30.622 31.823 -0.676 0.000 0.651 24 V HN 0.610 nan 8.190 nan 0.000 0.449 25 T N -1.518 112.894 114.554 -0.236 0.000 2.867 25 T HA -0.187 4.167 4.350 0.007 0.000 0.268 25 T C 1.951 176.631 174.700 -0.033 0.000 1.057 25 T CA 1.128 63.109 62.100 -0.200 0.000 1.136 25 T CB -0.347 68.516 68.868 -0.009 0.000 0.874 25 T HN 0.401 nan 8.240 nan 0.000 0.466 26 R N 0.474 120.977 120.500 0.005 0.000 2.092 26 R HA 0.203 4.547 4.340 0.007 0.000 0.231 26 R C 2.496 178.833 176.300 0.061 0.000 1.119 26 R CA 1.258 57.387 56.100 0.048 0.000 0.970 26 R CB -0.534 29.791 30.300 0.042 0.000 0.864 26 R HN 0.423 nan 8.270 nan 0.000 0.440 27 I N 0.907 121.521 120.570 0.072 0.000 2.179 27 I HA -0.307 3.867 4.170 0.007 0.000 0.242 27 I C 2.209 178.400 176.117 0.125 0.000 1.088 27 I CA 1.377 62.753 61.300 0.127 0.000 1.357 27 I CB -0.252 37.902 38.000 0.255 0.000 1.051 27 I HN 0.134 nan 8.210 nan 0.000 0.409 28 L N 0.221 121.507 121.223 0.106 0.000 2.046 28 L HA -0.251 4.093 4.340 0.007 0.000 0.208 28 L C 2.217 179.179 176.870 0.153 0.000 1.077 28 L CA 1.307 56.203 54.840 0.093 0.000 0.747 28 L CB -0.815 41.162 42.059 -0.137 0.000 0.896 28 L HN 0.286 nan 8.230 nan 0.000 0.432 29 D N 0.225 120.727 120.400 0.170 0.000 2.123 29 D HA -0.155 4.489 4.640 0.007 0.000 0.196 29 D C 2.132 178.493 176.300 0.102 0.000 0.992 29 D CA 1.565 55.663 54.000 0.164 0.000 0.833 29 D CB -0.480 40.407 40.800 0.144 0.000 0.954 29 D HN 0.367 nan 8.370 nan 0.000 0.455 30 G N 0.630 109.479 108.800 0.082 0.000 2.450 30 G HA2 -0.262 3.702 3.960 0.007 0.000 0.220 30 G HA3 -0.262 3.702 3.960 0.007 0.000 0.220 30 G C 1.497 176.429 174.900 0.053 0.000 1.130 30 G CA 0.518 45.653 45.100 0.058 0.000 0.760 30 G HN 0.279 nan 8.290 nan 0.000 0.557 31 K N -0.235 120.203 120.400 0.063 0.000 2.404 31 K HA 0.166 4.490 4.320 0.007 0.000 0.194 31 K C 0.543 177.178 176.600 0.059 0.000 1.023 31 K CA -0.289 56.028 56.287 0.050 0.000 1.094 31 K CB 0.285 32.812 32.500 0.045 0.000 0.841 31 K HN 0.152 nan 8.250 nan 0.000 0.523 32 R N 0.621 121.166 120.500 0.076 0.000 3.525 32 R HA -0.170 4.174 4.340 0.007 0.000 0.276 32 R C -0.715 175.637 176.300 0.087 0.000 1.116 32 R CA 0.439 56.584 56.100 0.074 0.000 0.745 32 R CB -2.422 27.906 30.300 0.047 0.000 1.185 32 R HN 0.213 nan 8.270 nan 0.000 0.454 33 I N 1.267 121.913 120.570 0.128 0.000 2.325 33 I HA 0.054 4.228 4.170 0.007 0.000 0.291 33 I C 1.106 177.359 176.117 0.227 0.000 1.019 33 I CA -0.203 61.187 61.300 0.149 0.000 1.302 33 I CB 1.254 39.342 38.000 0.146 0.000 1.401 33 I HN 0.172 nan 8.210 nan 0.000 0.485 34 Q N 6.988 126.875 119.800 0.146 0.000 2.337 34 Q HA 0.160 4.504 4.340 0.007 0.000 0.270 34 Q C -1.615 174.507 176.000 0.203 0.000 1.002 34 Q CA 0.124 55.987 55.803 0.099 0.000 0.888 34 Q CB 0.641 29.396 28.738 0.028 0.000 1.222 34 Q HN 0.573 nan 8.270 nan 0.000 0.400 35 Y N -0.248 120.059 120.300 0.012 0.000 2.609 35 Y HA 0.301 4.856 4.550 0.008 0.000 0.336 35 Y C -1.440 174.450 175.900 -0.017 0.000 1.129 35 Y CA -1.339 56.762 58.100 0.003 0.000 1.040 35 Y CB 1.038 39.505 38.460 0.012 0.000 1.310 35 Y HN 0.565 nan 8.280 nan 0.000 0.460 36 Q N 2.387 122.202 119.800 0.024 0.000 2.294 36 Q HA 0.464 4.808 4.340 0.007 0.000 0.257 36 Q C -1.711 174.303 176.000 0.024 0.000 0.955 36 Q CA -0.889 54.883 55.803 -0.051 0.000 0.936 36 Q CB 1.131 29.843 28.738 -0.043 0.000 1.188 36 Q HN 0.795 nan 8.270 nan 0.000 0.420 37 L N 5.686 126.893 121.223 -0.027 0.000 2.257 37 L HA 0.372 4.716 4.340 0.007 0.000 0.290 37 L C -1.317 175.539 176.870 -0.023 0.000 1.044 37 L CA -0.225 54.650 54.840 0.058 0.000 0.810 37 L CB 1.451 43.553 42.059 0.073 0.000 1.193 37 L HN 0.446 nan 8.230 nan 0.000 0.425 38 V N 4.515 124.388 119.914 -0.069 0.000 2.398 38 V HA 0.346 4.470 4.120 0.007 0.000 0.286 38 V C -0.556 175.551 176.094 0.022 0.000 1.026 38 V CA -0.702 61.556 62.300 -0.070 0.000 0.868 38 V CB 1.576 33.261 31.823 -0.230 0.000 0.982 38 V HN 0.722 nan 8.190 nan 0.000 0.443 39 D N 4.059 124.485 120.400 0.043 0.000 2.329 39 D HA 0.306 4.950 4.640 0.007 0.000 0.232 39 D C 0.856 177.205 176.300 0.081 0.000 1.088 39 D CA -0.511 53.526 54.000 0.062 0.000 0.835 39 D CB 1.422 42.246 40.800 0.039 0.000 1.078 39 D HN 0.541 nan 8.370 nan 0.000 0.495 40 I N 1.051 121.684 120.570 0.104 0.000 3.578 40 I HA 0.164 4.338 4.170 0.007 0.000 0.295 40 I C 0.817 176.968 176.117 0.056 0.000 1.280 40 I CA -0.388 60.972 61.300 0.099 0.000 1.347 40 I CB 0.054 38.122 38.000 0.114 0.000 1.051 40 I HN 0.174 nan 8.210 nan 0.000 0.460 41 S N 2.457 118.184 115.700 0.045 0.000 2.626 41 S HA -0.070 4.404 4.470 0.007 0.000 0.303 41 S C 0.726 175.340 174.600 0.023 0.000 1.256 41 S CA 0.424 58.642 58.200 0.029 0.000 1.069 41 S CB -0.346 62.869 63.200 0.024 0.000 0.807 41 S HN 0.669 nan 8.310 nan 0.000 0.500 42 Q N 1.570 121.380 119.800 0.017 0.000 2.453 42 Q HA -0.219 4.125 4.340 0.007 0.000 0.294 42 Q C -0.751 175.258 176.000 0.015 0.000 1.295 42 Q CA 0.997 56.807 55.803 0.013 0.000 0.853 42 Q CB -1.335 27.410 28.738 0.011 0.000 1.193 42 Q HN 0.729 nan 8.270 nan 0.000 0.461 43 D N -0.502 119.909 120.400 0.019 0.000 2.328 43 D HA 0.152 4.796 4.640 0.007 0.000 0.243 43 D C 0.413 176.723 176.300 0.017 0.000 1.324 43 D CA -0.445 53.567 54.000 0.020 0.000 0.966 43 D CB 0.454 41.272 40.800 0.029 0.000 1.324 43 D HN -0.043 nan 8.370 nan 0.000 0.549 44 N N 1.627 120.332 118.700 0.007 0.000 2.205 44 N HA -0.144 4.600 4.740 0.007 0.000 0.186 44 N C 1.676 177.183 175.510 -0.004 0.000 1.015 44 N CA 1.259 54.309 53.050 -0.001 0.000 0.862 44 N CB 0.087 38.572 38.487 -0.004 0.000 0.986 44 N HN 0.555 nan 8.380 nan 0.000 0.429 45 A N 0.663 123.486 122.820 0.005 0.000 1.930 45 A HA -0.035 4.290 4.320 0.007 0.000 0.217 45 A C 2.373 179.964 177.584 0.011 0.000 1.175 45 A CA 0.783 52.823 52.037 0.005 0.000 0.627 45 A CB -0.536 18.473 19.000 0.014 0.000 0.815 45 A HN 0.220 nan 8.150 nan 0.000 0.443 46 L N -1.202 120.041 121.223 0.033 0.000 2.027 46 L HA -0.131 4.213 4.340 0.007 0.000 0.206 46 L C 2.802 179.668 176.870 -0.006 0.000 1.074 46 L CA 1.519 56.401 54.840 0.070 0.000 0.745 46 L CB -0.430 41.699 42.059 0.118 0.000 0.898 46 L HN 0.442 nan 8.230 nan 0.000 0.433 47 R N 0.255 120.746 120.500 -0.016 0.000 2.091 47 R HA -0.198 4.146 4.340 0.007 0.000 0.238 47 R C 1.756 177.989 176.300 -0.111 0.000 1.136 47 R CA 2.057 58.119 56.100 -0.064 0.000 0.959 47 R CB -0.192 30.088 30.300 -0.032 0.000 0.856 47 R HN 0.338 nan 8.270 nan 0.000 0.437 48 D N 0.073 120.426 120.400 -0.078 0.000 2.144 48 D HA -0.165 4.479 4.640 0.007 0.000 0.200 48 D C 1.697 177.926 176.300 -0.119 0.000 0.978 48 D CA 1.144 55.093 54.000 -0.085 0.000 0.833 48 D CB -0.161 40.608 40.800 -0.051 0.000 0.961 48 D HN 0.431 nan 8.370 nan 0.000 0.470 49 E N 0.228 120.359 120.200 -0.114 0.000 2.077 49 E HA -0.180 4.174 4.350 0.007 0.000 0.193 49 E C 2.099 178.524 176.600 -0.292 0.000 0.989 49 E CA 0.793 57.119 56.400 -0.124 0.000 0.800 49 E CB -0.100 29.595 29.700 -0.009 0.000 0.746 49 E HN 0.178 nan 8.360 nan 0.000 0.452 50 M N 0.226 119.482 119.600 -0.572 0.000 2.080 50 M HA -0.218 4.267 4.480 0.007 0.000 0.260 50 M C 2.119 178.169 176.300 -0.416 0.000 1.068 50 M CA 1.725 56.495 55.300 -0.883 0.000 1.109 50 M CB -0.021 32.010 32.600 -0.948 0.000 1.342 50 M HN -0.011 nan 8.290 nan 0.000 0.405 51 R N -0.832 119.498 120.500 -0.284 0.000 2.115 51 R HA -0.075 4.269 4.340 0.007 0.000 0.230 51 R C 2.048 178.231 176.300 -0.195 0.000 1.111 51 R CA 1.816 57.795 56.100 -0.202 0.000 0.976 51 R CB -0.530 29.687 30.300 -0.138 0.000 0.870 51 R HN 0.441 nan 8.270 nan 0.000 0.445 52 T N 1.271 115.720 114.554 -0.175 0.000 2.770 52 T HA 0.008 4.362 4.350 0.007 0.000 0.263 52 T C 1.792 176.391 174.700 -0.169 0.000 1.039 52 T CA 0.843 62.858 62.100 -0.141 0.000 1.142 52 T CB -0.026 68.782 68.868 -0.100 0.000 0.868 52 T HN 0.108 nan 8.240 nan 0.000 0.435 53 L N 0.821 121.936 121.223 -0.180 0.000 2.083 53 L HA -0.025 4.319 4.340 0.007 0.000 0.209 53 L C 2.779 179.373 176.870 -0.461 0.000 1.083 53 L CA 1.121 55.859 54.840 -0.170 0.000 0.752 53 L CB -0.569 41.477 42.059 -0.022 0.000 0.899 53 L HN 0.216 nan 8.230 nan 0.000 0.433 54 A N -0.147 122.288 122.820 -0.643 0.000 2.238 54 A HA 0.220 4.544 4.320 0.007 0.000 0.208 54 A C 1.744 178.936 177.584 -0.653 0.000 1.177 54 A CA 0.630 51.970 52.037 -1.162 0.000 0.804 54 A CB -0.651 17.969 19.000 -0.633 0.000 0.823 54 A HN 0.496 nan 8.150 nan 0.000 0.482 55 G N -0.082 108.493 108.800 -0.375 0.000 2.341 55 G HA2 -0.321 3.643 3.960 0.007 0.000 0.292 55 G HA3 -0.321 3.643 3.960 0.007 0.000 0.292 55 G C -0.055 174.757 174.900 -0.148 0.000 1.021 55 G CA 0.639 45.617 45.100 -0.203 0.000 0.905 55 G HN 0.924 nan 8.290 nan 0.000 0.508 56 N N -0.480 118.128 118.700 -0.153 0.000 2.571 56 N HA 0.407 5.151 4.740 0.007 0.000 0.286 56 N C -1.568 173.891 175.510 -0.085 0.000 1.138 56 N CA -1.611 51.382 53.050 -0.095 0.000 0.859 56 N CB 1.642 40.084 38.487 -0.076 0.000 1.414 56 N HN -0.077 nan 8.380 nan 0.000 0.529 57 P HA -0.110 nan 4.420 nan 0.000 0.230 57 P C 0.341 177.613 177.300 -0.047 0.000 1.158 57 P CA 1.090 64.155 63.100 -0.058 0.000 0.769 57 P CB 0.045 31.718 31.700 -0.045 0.000 0.807 58 K N -1.088 119.289 120.400 -0.038 0.000 2.399 58 K HA 0.442 4.766 4.320 0.007 0.000 0.204 58 K C 0.599 177.184 176.600 -0.024 0.000 1.023 58 K CA -0.423 55.849 56.287 -0.027 0.000 1.127 58 K CB 0.135 32.626 32.500 -0.015 0.000 0.856 58 K HN -0.153 nan 8.250 nan 0.000 0.514 59 A N 1.388 124.186 122.820 -0.037 0.000 2.520 59 A HA 0.265 4.589 4.320 0.007 0.000 0.235 59 A C 0.271 177.844 177.584 -0.018 0.000 1.065 59 A CA 0.331 52.354 52.037 -0.023 0.000 0.764 59 A CB 0.011 18.982 19.000 -0.050 0.000 1.002 59 A HN 0.555 nan 8.150 nan 0.000 0.502 60 T N 0.078 114.637 114.554 0.008 0.000 2.930 60 T HA 0.733 5.087 4.350 0.007 0.000 0.290 60 T C -3.025 171.698 174.700 0.038 0.000 1.052 60 T CA -2.047 60.060 62.100 0.011 0.000 1.017 60 T CB 1.467 70.340 68.868 0.008 0.000 1.137 60 T HN 0.378 nan 8.240 nan 0.000 0.511 61 P HA 0.315 nan 4.420 nan 0.000 0.272 61 P C -2.521 174.808 177.300 0.048 0.000 1.230 61 P CA -1.211 61.933 63.100 0.074 0.000 0.788 61 P CB -0.373 31.370 31.700 0.073 0.000 0.949 62 P HA 0.237 nan 4.420 nan 0.000 0.284 62 P C -1.079 176.315 177.300 0.156 0.000 1.258 62 P CA -0.175 62.977 63.100 0.088 0.000 0.824 62 P CB 0.861 32.569 31.700 0.013 0.000 1.038 63 Q N 1.567 121.503 119.800 0.227 0.000 2.305 63 Q HA 0.508 4.852 4.340 0.007 0.000 0.271 63 Q C -0.739 175.467 176.000 0.344 0.000 1.046 63 Q CA -0.589 55.405 55.803 0.317 0.000 0.798 63 Q CB 2.375 31.311 28.738 0.330 0.000 1.286 63 Q HN 0.411 nan 8.270 nan 0.000 0.435 64 I N 1.920 122.656 120.570 0.277 0.000 2.404 64 I HA 0.605 4.779 4.170 0.007 0.000 0.293 64 I C 0.017 176.220 176.117 0.144 0.000 0.992 64 I CA -0.907 60.505 61.300 0.186 0.000 1.149 64 I CB 1.908 40.027 38.000 0.198 0.000 1.315 64 I HN 0.339 nan 8.210 nan 0.000 0.446 65 V N 2.327 122.338 119.914 0.162 0.000 3.078 65 V HA 0.712 4.836 4.120 0.007 0.000 0.311 65 V C -1.234 174.918 176.094 0.096 0.000 1.138 65 V CA -0.548 61.849 62.300 0.162 0.000 1.007 65 V CB 2.270 34.276 31.823 0.304 0.000 1.045 65 V HN 0.754 nan 8.190 nan 0.000 0.432 66 N N 1.413 120.173 118.700 0.100 0.000 2.540 66 N HA 0.622 5.366 4.740 0.007 0.000 0.275 66 N C 0.369 175.973 175.510 0.157 0.000 1.053 66 N CA 1.037 54.141 53.050 0.089 0.000 0.876 66 N CB 1.596 40.101 38.487 0.030 0.000 1.284 66 N HN 1.739 nan 8.380 nan 0.000 0.518 67 G N 4.358 113.230 108.800 0.119 0.000 2.543 67 G HA2 -0.357 3.607 3.960 0.007 0.000 0.286 67 G HA3 -0.357 3.607 3.960 0.007 0.000 0.286 67 G C 0.427 175.384 174.900 0.095 0.000 1.153 67 G CA 0.472 45.639 45.100 0.112 0.000 0.968 67 G HN 0.614 nan 8.290 nan 0.000 0.544 68 N N 0.711 119.435 118.700 0.040 0.000 2.205 68 N HA 0.223 4.967 4.740 0.007 0.000 0.201 68 N C 0.111 175.611 175.510 -0.016 0.000 1.128 68 N CA -0.035 53.017 53.050 0.003 0.000 0.867 68 N CB 0.233 38.684 38.487 -0.060 0.000 0.996 68 N HN 0.546 nan 8.380 nan 0.000 0.503 69 H N 0.311 119.419 119.070 0.063 0.000 2.722 69 H HA -0.013 4.547 4.556 0.006 0.000 0.328 69 H C -0.619 174.772 175.328 0.106 0.000 1.067 69 H CA -0.054 56.030 56.048 0.060 0.000 1.447 69 H CB 0.509 30.276 29.762 0.008 0.000 1.469 69 H HN 0.164 nan 8.280 nan 0.000 0.544 70 Y N 2.725 123.073 120.300 0.080 0.000 2.319 70 Y HA 0.028 4.581 4.550 0.005 0.000 0.328 70 Y C 0.481 176.350 175.900 -0.052 0.000 1.133 70 Y CA -0.721 57.397 58.100 0.030 0.000 1.265 70 Y CB 0.530 39.004 38.460 0.023 0.000 1.218 70 Y HN 0.640 nan 8.280 nan 0.000 0.508 71 C N 2.606 121.544 119.300 -0.603 0.000 2.543 71 C HA 0.753 5.217 4.460 0.007 0.000 0.289 71 C C 1.043 175.318 174.990 -1.192 0.000 1.368 71 C CA 0.450 58.909 59.018 -0.932 0.000 1.778 71 C CB -0.503 26.636 27.740 -1.001 0.000 2.155 71 C HN 1.135 nan 8.230 nan 0.000 0.529 72 G N 0.908 109.034 108.800 -1.124 0.000 2.345 72 G HA2 0.401 4.365 3.960 0.007 0.000 0.285 72 G HA3 0.401 4.365 3.960 0.007 0.000 0.285 72 G C -2.210 172.739 174.900 0.082 0.000 1.297 72 G CA 0.129 44.891 45.100 -0.563 0.000 0.875 72 G HN 0.344 nan 8.290 nan 0.000 0.506 73 D N -1.797 118.765 120.400 0.270 0.000 2.595 73 D HA 0.457 5.101 4.640 0.007 0.000 0.268 73 D C 1.351 177.798 176.300 0.245 0.000 1.181 73 D CA -0.587 53.583 54.000 0.284 0.000 1.085 73 D CB 0.167 41.129 40.800 0.271 0.000 1.186 73 D HN 0.430 nan 8.370 nan 0.000 0.621 74 Y N -0.103 120.251 120.300 0.090 0.000 2.128 74 Y HA -0.190 4.361 4.550 0.002 0.000 0.284 74 Y C 2.236 178.173 175.900 0.061 0.000 1.154 74 Y CA 2.457 60.582 58.100 0.041 0.000 1.149 74 Y CB -0.056 38.408 38.460 0.007 0.000 0.976 74 Y HN 0.505 nan 8.280 nan 0.000 0.505 75 E N -0.016 120.188 120.200 0.006 0.000 2.058 75 E HA -0.221 4.133 4.350 0.007 0.000 0.194 75 E C 2.150 178.656 176.600 -0.157 0.000 0.997 75 E CA 1.701 58.042 56.400 -0.098 0.000 0.801 75 E CB -0.290 29.441 29.700 0.051 0.000 0.746 75 E HN 0.565 nan 8.360 nan 0.000 0.450 76 L N -0.150 121.030 121.223 -0.071 0.000 2.156 76 L HA -0.097 4.247 4.340 0.007 0.000 0.208 76 L C 2.346 178.882 176.870 -0.557 0.000 1.095 76 L CA 0.375 55.142 54.840 -0.123 0.000 0.770 76 L CB -0.363 41.782 42.059 0.144 0.000 0.914 76 L HN 0.178 nan 8.230 nan 0.000 0.439 77 F N 0.796 120.252 119.950 -0.825 0.000 2.075 77 F HA -0.233 4.296 4.527 0.004 0.000 0.297 77 F C 2.470 177.853 175.800 -0.694 0.000 1.113 77 F CA 1.921 59.258 58.000 -1.105 0.000 1.218 77 F CB -0.256 38.396 39.000 -0.579 0.000 0.984 77 F HN -0.121 nan 8.300 nan 0.000 0.472 78 V N 0.275 119.973 119.914 -0.360 0.000 2.515 78 V HA -0.232 3.892 4.120 0.007 0.000 0.250 78 V C 2.144 178.031 176.094 -0.346 0.000 1.058 78 V CA 2.366 64.451 62.300 -0.358 0.000 1.064 78 V CB -0.729 30.871 31.823 -0.373 0.000 0.675 78 V HN 0.627 nan 8.190 nan 0.000 0.461 79 E N 0.587 120.589 120.200 -0.329 0.000 2.077 79 E HA -0.182 4.172 4.350 0.007 0.000 0.193 79 E C 2.122 178.554 176.600 -0.280 0.000 0.989 79 E CA 1.573 57.828 56.400 -0.243 0.000 0.800 79 E CB -0.433 29.163 29.700 -0.173 0.000 0.746 79 E HN 0.720 nan 8.360 nan 0.000 0.452 80 A N 0.635 123.198 122.820 -0.428 0.000 1.930 80 A HA -0.071 4.253 4.320 0.007 0.000 0.217 80 A C 2.390 179.745 177.584 -0.381 0.000 1.175 80 A CA 1.172 52.971 52.037 -0.395 0.000 0.627 80 A CB -0.521 18.157 19.000 -0.538 0.000 0.815 80 A HN 0.219 nan 8.150 nan 0.000 0.443 81 V N 0.460 120.077 119.914 -0.496 0.000 2.255 81 V HA -0.249 3.875 4.120 0.007 0.000 0.247 81 V C 2.532 178.494 176.094 -0.220 0.000 1.051 81 V CA 2.226 64.305 62.300 -0.368 0.000 1.018 81 V CB -0.721 30.883 31.823 -0.364 0.000 0.641 81 V HN 0.528 nan 8.190 nan 0.000 0.445 82 E N -0.134 119.948 120.200 -0.198 0.000 2.150 82 E HA -0.183 4.171 4.350 0.007 0.000 0.193 82 E C 2.096 178.631 176.600 -0.109 0.000 0.985 82 E CA 1.023 57.346 56.400 -0.130 0.000 0.814 82 E CB -0.147 29.485 29.700 -0.113 0.000 0.752 82 E HN 0.692 nan 8.360 nan 0.000 0.466 83 Q N 0.290 120.016 119.800 -0.122 0.000 2.319 83 Q HA 0.006 4.350 4.340 0.007 0.000 0.202 83 Q C -0.470 175.476 176.000 -0.089 0.000 0.896 83 Q CA -0.148 55.599 55.803 -0.093 0.000 0.942 83 Q CB 0.532 29.218 28.738 -0.087 0.000 1.083 83 Q HN 0.029 nan 8.270 nan 0.000 0.510 84 D N 1.167 121.501 120.400 -0.109 0.000 2.705 84 D HA -0.128 4.516 4.640 0.007 0.000 0.240 84 D C -0.151 176.099 176.300 -0.083 0.000 1.137 84 D CA 1.421 55.364 54.000 -0.096 0.000 0.677 84 D CB -1.065 39.695 40.800 -0.068 0.000 1.049 84 D HN 0.472 nan 8.370 nan 0.000 0.427 85 T N -2.953 111.541 114.554 -0.101 0.000 3.252 85 T HA 0.220 4.574 4.350 0.007 0.000 0.286 85 T C 1.513 176.180 174.700 -0.056 0.000 1.013 85 T CA -0.268 61.794 62.100 -0.064 0.000 0.914 85 T CB 0.116 68.958 68.868 -0.043 0.000 1.131 85 T HN 0.094 nan 8.240 nan 0.000 0.529 86 L N 1.367 122.524 121.223 -0.110 0.000 2.141 86 L HA 0.062 4.407 4.340 0.007 0.000 0.209 86 L C 2.458 179.327 176.870 -0.003 0.000 1.094 86 L CA 1.692 56.462 54.840 -0.118 0.000 0.763 86 L CB -0.516 41.407 42.059 -0.228 0.000 0.908 86 L HN 0.239 nan 8.230 nan 0.000 0.437 87 Q N -0.455 119.335 119.800 -0.015 0.000 2.124 87 Q HA -0.212 4.132 4.340 0.007 0.000 0.202 87 Q C 2.101 178.102 176.000 0.003 0.000 0.977 87 Q CA 1.569 57.372 55.803 -0.001 0.000 0.850 87 Q CB -0.127 28.604 28.738 -0.012 0.000 0.901 87 Q HN 0.549 nan 8.270 nan 0.000 0.429 88 E N 0.189 120.393 120.200 0.006 0.000 2.072 88 E HA -0.084 4.270 4.350 0.007 0.000 0.190 88 E C 1.549 178.152 176.600 0.004 0.000 0.982 88 E CA 0.455 56.852 56.400 -0.006 0.000 0.803 88 E CB -0.374 29.325 29.700 -0.002 0.000 0.755 88 E HN 0.274 nan 8.360 nan 0.000 0.453 89 F N 0.692 120.584 119.950 -0.096 0.000 2.126 89 F HA -0.127 4.406 4.527 0.010 0.000 0.299 89 F C 1.421 177.176 175.800 -0.074 0.000 1.096 89 F CA 1.315 59.255 58.000 -0.100 0.000 1.255 89 F CB 0.094 39.010 39.000 -0.140 0.000 0.997 89 F HN -0.046 nan 8.300 nan 0.000 0.479 90 L N 0.459 121.692 121.223 0.016 0.000 2.592 90 L HA 0.049 4.393 4.340 0.007 0.000 0.227 90 L C 0.461 177.281 176.870 -0.083 0.000 1.127 90 L CA 0.096 54.920 54.840 -0.026 0.000 0.884 90 L CB -0.331 41.798 42.059 0.118 0.000 1.065 90 L HN 0.010 nan 8.230 nan 0.000 0.457 91 K N -0.242 120.090 120.400 -0.113 0.000 3.129 91 K HA -0.194 4.130 4.320 0.007 0.000 0.273 91 K C 0.669 177.220 176.600 -0.080 0.000 1.123 91 K CA 0.646 56.853 56.287 -0.133 0.000 0.800 91 K CB -2.236 30.139 32.500 -0.209 0.000 1.238 91 K HN 0.375 nan 8.250 nan 0.000 0.492 92 L N -0.641 120.559 121.223 -0.040 0.000 2.354 92 L HA 0.121 4.465 4.340 0.007 0.000 0.212 92 L C 1.583 178.439 176.870 -0.023 0.000 1.091 92 L CA 0.649 55.478 54.840 -0.018 0.000 0.828 92 L CB -0.121 41.942 42.059 0.006 0.000 0.973 92 L HN 0.335 nan 8.230 nan 0.000 0.461 93 A N 0.000 122.803 122.820 -0.029 0.000 2.254 93 A HA 0.000 4.324 4.320 0.007 0.000 0.244 93 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 93 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 93 A HN 0.000 nan 8.150 nan 0.000 0.486