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 3m2m_1_G DATA FIRST_RESID 3 DATA SEQUENCE GLVASNLNLK PGECLKVRGE LAPDAKSFVL NLGKDSNNLC LHFNPRFNXX DATA SEQUENCE XXANTIVCNS KDDGTWGTEQ REXXXXXXPG SITEVXITFD QADLTIKLPD DATA SEQUENCE GHEFKFPNRL NMEAINYMAA DGDFKIKXVA FE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.924 174.900 0.040 0.000 0.946 3 G CA 0.000 45.133 45.100 0.056 0.000 0.502 4 L N 1.683 122.916 121.223 0.018 0.000 2.514 4 L HA 0.573 4.913 4.340 0.000 0.000 0.280 4 L C -0.357 176.511 176.870 -0.004 0.000 1.223 4 L CA -0.005 54.836 54.840 0.002 0.000 0.864 4 L CB 0.706 42.752 42.059 -0.021 0.000 1.118 4 L HN 0.329 nan 8.230 nan 0.000 0.494 5 V N 4.865 124.773 119.914 -0.010 0.000 2.569 5 V HA 0.712 4.832 4.120 0.000 0.000 0.301 5 V C -0.179 175.889 176.094 -0.043 0.000 1.044 5 V CA -0.345 61.925 62.300 -0.050 0.000 0.874 5 V CB 1.282 33.117 31.823 0.020 0.000 1.002 5 V HN 0.928 nan 8.190 nan 0.000 0.424 6 A N 3.633 126.392 122.820 -0.100 0.000 2.350 6 A HA 1.004 5.324 4.320 0.000 0.000 0.324 6 A C -0.033 177.537 177.584 -0.024 0.000 1.118 6 A CA -0.166 51.855 52.037 -0.026 0.000 0.783 6 A CB 1.839 20.851 19.000 0.020 0.000 1.236 6 A HN 1.215 nan 8.150 nan 0.000 0.457 7 S N 1.202 116.935 115.700 0.054 0.000 2.697 7 S HA 0.615 5.085 4.470 0.000 0.000 0.289 7 S C 0.201 174.839 174.600 0.064 0.000 1.149 7 S CA -0.356 57.910 58.200 0.111 0.000 0.850 7 S CB 1.164 64.471 63.200 0.178 0.000 1.151 7 S HN 0.895 nan 8.310 nan 0.000 0.491 8 N N -0.506 118.232 118.700 0.062 0.000 2.778 8 N HA -0.149 4.592 4.740 0.000 0.000 0.249 8 N C 0.011 175.509 175.510 -0.020 0.000 1.069 8 N CA 1.143 54.205 53.050 0.020 0.000 0.831 8 N CB -1.499 36.994 38.487 0.010 0.000 1.142 8 N HN 0.913 nan 8.380 nan 0.000 0.573 9 L N -0.488 120.727 121.223 -0.012 0.000 2.437 9 L HA 0.344 4.685 4.340 0.000 0.000 0.243 9 L C 0.475 177.294 176.870 -0.086 0.000 1.346 9 L CA -0.423 54.363 54.840 -0.091 0.000 1.233 9 L CB -0.393 41.675 42.059 0.015 0.000 1.436 9 L HN -0.056 nan 8.230 nan 0.000 0.416 10 N N 2.145 120.796 118.700 -0.082 0.000 2.348 10 N HA -0.030 4.710 4.740 0.000 0.000 0.286 10 N C -0.748 174.743 175.510 -0.031 0.000 1.371 10 N CA 0.358 53.386 53.050 -0.037 0.000 0.966 10 N CB 0.199 38.665 38.487 -0.036 0.000 1.356 10 N HN 0.529 nan 8.380 nan 0.000 0.490 11 L N 3.540 124.793 121.223 0.049 0.000 2.313 11 L HA 0.469 4.809 4.340 0.000 0.000 0.283 11 L C -0.311 176.718 176.870 0.264 0.000 1.013 11 L CA -0.508 54.415 54.840 0.139 0.000 0.816 11 L CB 1.195 43.360 42.059 0.176 0.000 1.236 11 L HN 0.565 nan 8.230 nan 0.000 0.419 12 K N 4.876 125.430 120.400 0.257 0.000 2.238 12 K HA 0.550 4.870 4.320 0.000 0.000 0.239 12 K C -2.465 174.197 176.600 0.104 0.000 0.987 12 K CA -1.867 54.563 56.287 0.239 0.000 0.857 12 K CB 1.207 33.759 32.500 0.086 0.000 1.154 12 K HN 0.373 nan 8.250 nan 0.000 0.439 13 P HA -0.039 nan 4.420 nan 0.000 0.264 13 P C 0.381 177.505 177.300 -0.293 0.000 1.193 13 P CA 1.015 63.658 63.100 -0.762 0.000 0.763 13 P CB 0.461 31.740 31.700 -0.702 0.000 0.810 14 G N 1.951 110.619 108.800 -0.220 0.000 2.218 14 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 14 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 14 G C 0.001 174.895 174.900 -0.011 0.000 0.994 14 G CA -0.410 44.636 45.100 -0.091 0.000 0.637 14 G HN 0.528 nan 8.290 nan 0.000 0.505 15 E N -0.209 120.018 120.200 0.046 0.000 2.283 15 E HA 0.520 4.870 4.350 0.000 0.000 0.271 15 E C -0.395 176.284 176.600 0.131 0.000 1.031 15 E CA -0.324 56.140 56.400 0.106 0.000 0.868 15 E CB 2.107 31.903 29.700 0.160 0.000 1.094 15 E HN 0.286 nan 8.360 nan 0.000 0.401 16 C N 3.638 123.001 119.300 0.104 0.000 2.298 16 C HA 0.476 4.936 4.460 0.000 0.000 0.323 16 C C -0.793 174.225 174.990 0.047 0.000 1.284 16 C CA -0.692 58.365 59.018 0.065 0.000 1.577 16 C CB -0.494 27.257 27.740 0.019 0.000 2.249 16 C HN 0.609 nan 8.230 nan 0.000 0.497 17 L N 6.214 127.446 121.223 0.015 0.000 2.257 17 L HA 0.512 4.852 4.340 0.000 0.000 0.290 17 L C -0.043 176.740 176.870 -0.144 0.000 1.044 17 L CA 0.376 55.161 54.840 -0.091 0.000 0.810 17 L CB 0.382 42.417 42.059 -0.039 0.000 1.193 17 L HN 0.747 nan 8.230 nan 0.000 0.425 18 K N 4.614 124.886 120.400 -0.212 0.000 2.240 18 K HA 0.628 4.948 4.320 0.000 0.000 0.271 18 K C -1.665 174.838 176.600 -0.162 0.000 1.018 18 K CA -0.637 55.558 56.287 -0.153 0.000 0.874 18 K CB 1.223 33.648 32.500 -0.125 0.000 1.098 18 K HN 0.527 nan 8.250 nan 0.000 0.458 19 V N 5.189 125.055 119.914 -0.080 0.000 2.448 19 V HA 0.474 4.594 4.120 0.000 0.000 0.295 19 V C -0.459 175.671 176.094 0.060 0.000 1.025 19 V CA -0.855 61.436 62.300 -0.016 0.000 0.859 19 V CB 1.470 33.332 31.823 0.065 0.000 0.988 19 V HN 0.776 nan 8.190 nan 0.000 0.431 20 R N 2.851 123.355 120.500 0.006 0.000 2.561 20 R HA 0.794 5.134 4.340 0.000 0.000 0.297 20 R C -0.340 175.866 176.300 -0.157 0.000 0.969 20 R CA -0.159 55.944 56.100 0.005 0.000 0.879 20 R CB 2.205 32.483 30.300 -0.037 0.000 1.178 20 R HN 0.915 nan 8.270 nan 0.000 0.445 21 G N 1.880 110.543 108.800 -0.229 0.000 2.721 21 G HA2 0.322 4.282 3.960 0.000 0.000 0.296 21 G HA3 0.322 4.282 3.960 0.000 0.000 0.296 21 G C -1.685 173.025 174.900 -0.317 0.000 1.383 21 G CA -0.804 43.925 45.100 -0.618 0.000 0.788 21 G HN 0.630 nan 8.290 nan 0.000 0.500 22 E N -0.067 119.938 120.200 -0.325 0.000 2.222 22 E HA 0.610 4.960 4.350 0.000 0.000 0.267 22 E C -0.831 175.749 176.600 -0.033 0.000 0.884 22 E CA -0.949 55.387 56.400 -0.106 0.000 0.764 22 E CB 2.048 31.697 29.700 -0.086 0.000 1.169 22 E HN 0.189 nan 8.360 nan 0.000 0.413 23 L N 2.026 123.290 121.223 0.069 0.000 2.395 23 L HA 0.419 4.759 4.340 0.000 0.000 0.269 23 L C 0.843 177.771 176.870 0.095 0.000 1.133 23 L CA -0.300 54.622 54.840 0.137 0.000 0.812 23 L CB 0.579 42.739 42.059 0.168 0.000 1.125 23 L HN 0.871 nan 8.230 nan 0.000 0.452 24 A N 4.712 127.601 122.820 0.115 0.000 2.386 24 A HA 0.319 4.639 4.320 0.000 0.000 0.246 24 A C -1.411 176.227 177.584 0.089 0.000 1.089 24 A CA -0.693 51.392 52.037 0.081 0.000 0.790 24 A CB -0.413 18.636 19.000 0.081 0.000 1.042 24 A HN 0.668 nan 8.150 nan 0.000 0.497 25 P HA -0.114 nan 4.420 nan 0.000 0.216 25 P C 0.300 177.648 177.300 0.080 0.000 1.153 25 P CA 1.593 64.729 63.100 0.060 0.000 0.848 25 P CB 0.026 31.750 31.700 0.039 0.000 0.787 26 D N -1.090 119.354 120.400 0.074 0.000 2.561 26 D HA 0.161 4.801 4.640 0.000 0.000 0.232 26 D C 0.077 176.432 176.300 0.092 0.000 1.198 26 D CA -0.493 53.551 54.000 0.072 0.000 0.826 26 D CB -0.788 40.037 40.800 0.043 0.000 0.992 26 D HN -0.021 nan 8.370 nan 0.000 0.490 27 A N 0.631 123.548 122.820 0.161 0.000 2.561 27 A HA 0.066 4.386 4.320 0.000 0.000 0.251 27 A C 1.127 178.779 177.584 0.112 0.000 1.062 27 A CA 0.091 52.263 52.037 0.225 0.000 0.761 27 A CB 0.530 19.784 19.000 0.424 0.000 0.986 27 A HN 0.055 nan 8.150 nan 0.000 0.510 28 K N 0.684 120.986 120.400 -0.163 0.000 2.286 28 K HA 0.176 4.496 4.320 0.000 0.000 0.203 28 K C 0.651 176.658 176.600 -0.988 0.000 1.078 28 K CA 1.281 57.283 56.287 -0.475 0.000 0.957 28 K CB 0.366 32.720 32.500 -0.244 0.000 1.018 28 K HN 0.955 nan 8.250 nan 0.000 0.484 29 S N -1.241 114.138 115.700 -0.535 0.000 2.643 29 S HA 0.705 5.175 4.470 0.000 0.000 0.270 29 S C -1.366 173.230 174.600 -0.007 0.000 1.166 29 S CA -0.992 56.941 58.200 -0.446 0.000 0.815 29 S CB 0.903 63.870 63.200 -0.388 0.000 1.139 29 S HN 0.134 nan 8.310 nan 0.000 0.472 30 F N -1.239 118.633 119.950 -0.129 0.000 2.713 30 F HA 0.881 5.408 4.527 -0.000 0.000 0.311 30 F C -2.076 173.644 175.800 -0.134 0.000 1.141 30 F CA -1.106 56.860 58.000 -0.057 0.000 0.939 30 F CB 0.887 39.897 39.000 0.016 0.000 1.325 30 F HN 0.550 nan 8.300 nan 0.000 0.453 31 V N 2.081 122.102 119.914 0.179 0.000 2.876 31 V HA 0.693 4.813 4.120 0.000 0.000 0.312 31 V C -1.437 174.784 176.094 0.211 0.000 1.085 31 V CA -0.686 61.620 62.300 0.011 0.000 0.945 31 V CB 1.914 33.746 31.823 0.016 0.000 1.017 31 V HN 0.767 nan 8.190 nan 0.000 0.428 32 L N 3.975 125.287 121.223 0.148 0.000 2.404 32 L HA 0.588 4.928 4.340 0.000 0.000 0.272 32 L C -0.484 176.486 176.870 0.167 0.000 0.980 32 L CA -0.150 54.820 54.840 0.216 0.000 0.836 32 L CB 1.927 44.161 42.059 0.292 0.000 1.238 32 L HN 0.591 nan 8.230 nan 0.000 0.408 33 N N 5.212 124.016 118.700 0.173 0.000 2.372 33 N HA 0.664 5.404 4.740 0.000 0.000 0.291 33 N C -1.202 174.401 175.510 0.155 0.000 1.024 33 N CA -0.373 52.815 53.050 0.230 0.000 0.873 33 N CB 2.495 41.185 38.487 0.338 0.000 1.206 33 N HN 0.406 nan 8.380 nan 0.000 0.486 34 L N 0.732 122.055 121.223 0.166 0.000 2.370 34 L HA 0.837 5.177 4.340 0.000 0.000 0.266 34 L C 0.818 177.783 176.870 0.158 0.000 1.002 34 L CA -0.667 54.242 54.840 0.115 0.000 0.818 34 L CB 2.159 44.230 42.059 0.021 0.000 1.325 34 L HN 0.710 nan 8.230 nan 0.000 0.418 35 G N 1.192 110.091 108.800 0.164 0.000 2.513 35 G HA2 0.067 4.027 3.960 0.000 0.000 0.182 35 G HA3 0.067 4.027 3.960 0.000 0.000 0.182 35 G C -0.423 174.547 174.900 0.116 0.000 1.190 35 G CA -0.372 44.797 45.100 0.114 0.000 0.987 35 G HN 0.351 nan 8.290 nan 0.000 0.479 36 K N 0.732 121.161 120.400 0.048 0.000 2.214 36 K HA 0.259 4.579 4.320 0.000 0.000 0.201 36 K C 0.636 177.198 176.600 -0.064 0.000 1.049 36 K CA 1.746 58.043 56.287 0.016 0.000 0.978 36 K CB 0.229 32.717 32.500 -0.020 0.000 0.842 36 K HN 0.803 nan 8.250 nan 0.000 0.474 37 D N -1.781 118.460 120.400 -0.265 0.000 2.825 37 D HA 0.022 4.662 4.640 0.000 0.000 0.327 37 D C 0.446 176.215 176.300 -0.885 0.000 1.277 37 D CA -0.186 53.410 54.000 -0.674 0.000 0.950 37 D CB 0.661 41.245 40.800 -0.361 0.000 1.438 37 D HN -0.105 nan 8.370 nan 0.000 0.526 38 S N -0.560 114.603 115.700 -0.895 0.000 2.440 38 S HA -0.147 4.323 4.470 0.000 0.000 0.238 38 S C 0.865 175.309 174.600 -0.260 0.000 1.010 38 S CA 0.891 58.810 58.200 -0.469 0.000 0.972 38 S CB -0.504 62.549 63.200 -0.245 0.000 0.774 38 S HN 0.447 nan 8.310 nan 0.000 0.501 39 N N 1.653 120.196 118.700 -0.262 0.000 2.205 39 N HA 0.167 4.907 4.740 0.000 0.000 0.201 39 N C -0.669 174.715 175.510 -0.211 0.000 1.128 39 N CA 0.054 52.964 53.050 -0.234 0.000 0.867 39 N CB 0.188 38.561 38.487 -0.191 0.000 0.996 39 N HN 0.451 nan 8.380 nan 0.000 0.503 40 N N 1.139 119.736 118.700 -0.173 0.000 2.690 40 N HA 0.273 5.013 4.740 0.000 0.000 0.255 40 N C -1.133 174.350 175.510 -0.045 0.000 1.195 40 N CA -0.127 52.860 53.050 -0.105 0.000 0.790 40 N CB 1.745 40.182 38.487 -0.083 0.000 1.216 40 N HN -0.017 nan 8.380 nan 0.000 0.528 41 L N 1.238 122.450 121.223 -0.017 0.000 2.305 41 L HA 0.407 4.747 4.340 0.000 0.000 0.284 41 L C 1.708 178.650 176.870 0.119 0.000 1.013 41 L CA -0.895 53.993 54.840 0.079 0.000 0.819 41 L CB 1.446 43.580 42.059 0.125 0.000 1.227 41 L HN 0.519 nan 8.230 nan 0.000 0.417 42 C N 1.494 120.867 119.300 0.122 0.000 2.514 42 C HA 0.395 4.855 4.460 0.000 0.000 0.271 42 C C 0.326 175.467 174.990 0.250 0.000 1.399 42 C CA -0.252 58.865 59.018 0.166 0.000 1.765 42 C CB -0.690 27.107 27.740 0.094 0.000 1.893 42 C HN 0.655 nan 8.230 nan 0.000 0.531 43 L N 0.453 121.786 121.223 0.184 0.000 2.505 43 L HA 0.524 4.864 4.340 0.000 0.000 0.266 43 L C -1.276 175.704 176.870 0.183 0.000 0.954 43 L CA -0.535 54.382 54.840 0.128 0.000 0.852 43 L CB 1.213 43.312 42.059 0.067 0.000 1.282 43 L HN 0.371 nan 8.230 nan 0.000 0.403 44 H N 4.903 124.002 119.070 0.048 0.000 2.697 44 H HA 0.411 4.967 4.556 0.000 0.000 0.270 44 H C -1.775 173.571 175.328 0.030 0.000 1.188 44 H CA -0.508 55.607 56.048 0.111 0.000 1.322 44 H CB 0.495 30.387 29.762 0.216 0.000 1.405 44 H HN 0.501 nan 8.280 nan 0.000 0.502 45 F N 4.989 124.743 119.950 -0.325 0.000 2.413 45 F HA 0.279 4.806 4.527 0.000 0.000 0.359 45 F C -0.359 175.143 175.800 -0.496 0.000 1.122 45 F CA -0.336 57.467 58.000 -0.329 0.000 1.160 45 F CB 0.238 39.134 39.000 -0.173 0.000 1.146 45 F HN 0.669 nan 8.300 nan 0.000 0.514 46 N N 8.613 126.743 118.700 -0.950 0.000 2.716 46 N HA 0.307 5.047 4.740 0.000 0.000 0.253 46 N C -3.056 171.926 175.510 -0.880 0.000 1.170 46 N CA -1.845 50.666 53.050 -0.898 0.000 0.807 46 N CB 1.311 39.400 38.487 -0.664 0.000 1.183 46 N HN 0.223 nan 8.380 nan 0.000 0.524 47 P HA 0.243 nan 4.420 nan 0.000 0.278 47 P C -1.109 175.917 177.300 -0.455 0.000 1.238 47 P CA -0.194 62.463 63.100 -0.739 0.000 0.794 47 P CB 1.464 32.696 31.700 -0.780 0.000 0.955 48 R N 1.924 122.287 120.500 -0.229 0.000 2.673 48 R HA 0.712 5.052 4.340 0.000 0.000 0.281 48 R C -0.661 175.594 176.300 -0.075 0.000 0.991 48 R CA -0.533 55.378 56.100 -0.314 0.000 0.896 48 R CB 1.690 31.819 30.300 -0.286 0.000 1.201 48 R HN 0.508 nan 8.270 nan 0.000 0.457 49 F N -0.990 118.912 119.950 -0.080 0.000 2.711 49 F HA 0.563 5.090 4.527 0.000 0.000 0.313 49 F C -0.338 175.446 175.800 -0.026 0.000 1.141 49 F CA -1.087 56.886 58.000 -0.045 0.000 0.941 49 F CB 1.222 40.210 39.000 -0.020 0.000 1.349 49 F HN 0.678 nan 8.300 nan 0.000 0.464 56 N N 0.407 119.081 118.700 -0.044 0.000 2.522 56 N HA -0.126 4.614 4.740 0.000 0.000 0.281 56 N C -0.354 175.136 175.510 -0.032 0.000 1.267 56 N CA 1.897 54.944 53.050 -0.004 0.000 0.675 56 N CB -0.571 37.933 38.487 0.028 0.000 0.890 56 N HN 1.247 nan 8.380 nan 0.000 0.542 57 T N 0.543 115.057 114.554 -0.066 0.000 2.718 57 T HA 0.616 4.966 4.350 0.000 0.000 0.306 57 T C -1.278 173.325 174.700 -0.162 0.000 1.485 57 T CA -0.590 61.450 62.100 -0.100 0.000 0.997 57 T CB 1.292 70.097 68.868 -0.106 0.000 1.504 57 T HN 0.200 nan 8.240 nan 0.000 0.497 58 I N 2.928 123.379 120.570 -0.199 0.000 2.405 58 I HA 0.395 4.565 4.170 0.000 0.000 0.280 58 I C -0.181 175.769 176.117 -0.277 0.000 1.027 58 I CA -0.870 60.251 61.300 -0.299 0.000 1.161 58 I CB 1.626 39.468 38.000 -0.264 0.000 1.300 58 I HN 0.331 nan 8.210 nan 0.000 0.463 59 V N 5.445 125.182 119.914 -0.295 0.000 2.555 59 V HA 0.165 4.285 4.120 0.000 0.000 0.286 59 V C 0.106 176.066 176.094 -0.223 0.000 1.044 59 V CA -0.007 62.164 62.300 -0.214 0.000 1.026 59 V CB 1.238 32.946 31.823 -0.192 0.000 0.981 59 V HN 0.765 nan 8.190 nan 0.000 0.480 60 C N 4.997 124.212 119.300 -0.143 0.000 2.563 60 C HA 0.783 5.243 4.460 0.000 0.000 0.314 60 C C 0.096 174.995 174.990 -0.152 0.000 1.199 60 C CA -0.591 58.281 59.018 -0.244 0.000 1.564 60 C CB 1.627 29.135 27.740 -0.388 0.000 2.173 60 C HN 0.991 nan 8.230 nan 0.000 0.485 61 N N 0.049 118.655 118.700 -0.156 0.000 3.179 61 N HA 0.615 5.355 4.740 0.000 0.000 0.250 61 N C -1.353 174.360 175.510 0.338 0.000 1.507 61 N CA -0.146 53.034 53.050 0.215 0.000 0.883 61 N CB 2.112 40.755 38.487 0.260 0.000 1.435 61 N HN 0.820 nan 8.380 nan 0.000 0.532 62 S N -0.499 115.480 115.700 0.465 0.000 2.599 62 S HA 0.684 5.154 4.470 0.000 0.000 0.287 62 S C -1.198 173.550 174.600 0.246 0.000 1.105 62 S CA -0.794 57.626 58.200 0.367 0.000 0.899 62 S CB 2.452 65.869 63.200 0.362 0.000 1.100 62 S HN 0.569 nan 8.310 nan 0.000 0.482 63 K N 0.848 121.275 120.400 0.046 0.000 2.471 63 K HA 0.385 4.705 4.320 0.000 0.000 0.252 63 K C -2.076 174.439 176.600 -0.142 0.000 0.938 63 K CA -0.388 55.773 56.287 -0.210 0.000 0.796 63 K CB 1.529 33.649 32.500 -0.633 0.000 1.161 63 K HN 0.728 nan 8.250 nan 0.000 0.425 64 D N 3.091 123.415 120.400 -0.126 0.000 2.217 64 D HA 0.108 4.748 4.640 0.000 0.000 0.243 64 D C -0.417 175.811 176.300 -0.121 0.000 1.054 64 D CA 0.161 54.109 54.000 -0.086 0.000 0.838 64 D CB 1.269 42.047 40.800 -0.036 0.000 1.162 64 D HN 0.740 nan 8.370 nan 0.000 0.472 65 D N 3.116 123.451 120.400 -0.108 0.000 2.730 65 D HA -0.225 4.415 4.640 0.000 0.000 0.227 65 D C 1.046 177.257 176.300 -0.148 0.000 1.196 65 D CA 1.978 55.912 54.000 -0.110 0.000 0.620 65 D CB -1.027 39.728 40.800 -0.075 0.000 1.012 65 D HN 0.841 nan 8.370 nan 0.000 0.411 66 G N -0.906 107.761 108.800 -0.221 0.000 2.205 66 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 66 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 66 G C 0.391 175.067 174.900 -0.374 0.000 0.980 66 G CA 1.098 46.024 45.100 -0.290 0.000 0.632 66 G HN 1.319 nan 8.290 nan 0.000 0.533 67 T N -1.533 112.843 114.554 -0.298 0.000 2.794 67 T HA 0.576 4.926 4.350 0.000 0.000 0.280 67 T C 0.472 175.022 174.700 -0.250 0.000 0.987 67 T CA -0.556 61.400 62.100 -0.240 0.000 0.993 67 T CB 1.323 70.140 68.868 -0.085 0.000 0.939 67 T HN 0.368 nan 8.240 nan 0.000 0.449 68 W N 2.055 123.343 121.300 -0.020 0.000 1.979 68 W HA 0.511 5.171 4.660 -0.000 0.000 0.359 68 W C 1.213 177.739 176.519 0.012 0.000 1.354 68 W CA 0.234 57.569 57.345 -0.016 0.000 1.359 68 W CB 0.284 29.720 29.460 -0.039 0.000 1.248 68 W HN 1.113 nan 8.180 nan 0.000 0.641 69 G N -0.909 108.096 108.800 0.342 0.000 3.262 69 G HA2 0.430 4.390 3.960 0.000 0.000 0.229 69 G HA3 0.430 4.390 3.960 0.000 0.000 0.229 69 G C -1.171 173.842 174.900 0.188 0.000 1.280 69 G CA -0.848 44.379 45.100 0.212 0.000 0.951 69 G HN 0.224 nan 8.290 nan 0.000 0.589 70 T N 1.315 115.959 114.554 0.150 0.000 2.769 70 T HA 0.243 4.593 4.350 0.000 0.000 0.293 70 T C 0.389 175.177 174.700 0.148 0.000 0.931 70 T CA 0.209 62.380 62.100 0.119 0.000 1.139 70 T CB 0.771 69.693 68.868 0.090 0.000 0.881 70 T HN 0.508 nan 8.240 nan 0.000 0.532 71 E N 3.083 123.341 120.200 0.097 0.000 2.398 71 E HA 0.110 4.460 4.350 0.000 0.000 0.263 71 E C -0.219 176.436 176.600 0.091 0.000 1.046 71 E CA -0.339 56.106 56.400 0.075 0.000 0.908 71 E CB 0.624 30.317 29.700 -0.011 0.000 0.963 71 E HN 0.615 nan 8.360 nan 0.000 0.431 72 Q N 3.036 122.899 119.800 0.105 0.000 2.305 72 Q HA 0.367 4.707 4.340 0.000 0.000 0.271 72 Q C -1.422 174.588 176.000 0.018 0.000 1.046 72 Q CA -0.772 55.094 55.803 0.105 0.000 0.798 72 Q CB 1.424 30.318 28.738 0.260 0.000 1.286 72 Q HN 0.516 nan 8.270 nan 0.000 0.435 73 R N 1.995 122.483 120.500 -0.021 0.000 2.711 73 R HA 0.531 4.871 4.340 0.000 0.000 0.284 73 R C -0.842 175.397 176.300 -0.101 0.000 0.968 73 R CA -0.476 55.577 56.100 -0.078 0.000 0.924 73 R CB 1.803 32.057 30.300 -0.077 0.000 1.162 73 R HN 0.723 nan 8.270 nan 0.000 0.465 82 G N 0.206 109.045 108.800 0.066 0.000 2.230 82 G HA2 -0.193 3.767 3.960 0.000 0.000 0.270 82 G HA3 -0.193 3.767 3.960 0.000 0.000 0.270 82 G C 0.502 175.413 174.900 0.018 0.000 0.987 82 G CA 1.236 46.359 45.100 0.039 0.000 0.664 82 G HN 1.095 nan 8.290 nan 0.000 0.539 83 S N -1.092 114.616 115.700 0.013 0.000 2.690 83 S HA 0.791 5.261 4.470 0.000 0.000 0.285 83 S C -0.259 174.343 174.600 0.002 0.000 1.135 83 S CA -0.785 57.416 58.200 0.000 0.000 1.020 83 S CB 1.718 64.912 63.200 -0.011 0.000 1.159 83 S HN 0.449 nan 8.310 nan 0.000 0.534 84 I N 1.894 122.463 120.570 -0.002 0.000 2.464 84 I HA 0.320 4.490 4.170 0.000 0.000 0.277 84 I C 0.548 176.677 176.117 0.021 0.000 1.040 84 I CA -0.001 61.298 61.300 -0.000 0.000 1.153 84 I CB 1.035 39.021 38.000 -0.023 0.000 1.274 84 I HN 0.921 nan 8.210 nan 0.000 0.469 85 T N 1.511 116.103 114.554 0.064 0.000 2.852 85 T HA 0.754 5.104 4.350 0.000 0.000 0.281 85 T C -0.263 174.498 174.700 0.103 0.000 0.993 85 T CA -0.763 61.377 62.100 0.067 0.000 0.933 85 T CB 1.936 70.836 68.868 0.053 0.000 1.187 85 T HN 0.511 nan 8.240 nan 0.000 0.559 86 E N -0.595 119.652 120.200 0.080 0.000 2.335 86 E HA 0.566 4.916 4.350 0.000 0.000 0.280 86 E C -1.822 174.804 176.600 0.043 0.000 0.918 86 E CA -0.802 55.641 56.400 0.072 0.000 0.765 86 E CB 2.197 31.913 29.700 0.026 0.000 1.218 86 E HN 0.499 nan 8.360 nan 0.000 0.425 90 T N 5.117 119.680 114.554 0.014 0.000 2.883 90 T HA 0.843 5.193 4.350 0.000 0.000 0.296 90 T C -0.999 173.854 174.700 0.255 0.000 1.117 90 T CA -0.725 61.454 62.100 0.132 0.000 1.006 90 T CB 2.443 71.340 68.868 0.047 0.000 1.191 90 T HN 0.548 nan 8.240 nan 0.000 0.508 91 F N -0.135 119.811 119.950 -0.006 0.000 2.779 91 F HA 0.818 5.345 4.527 0.000 0.000 0.316 91 F C -1.820 173.987 175.800 0.012 0.000 1.164 91 F CA -1.092 56.913 58.000 0.009 0.000 0.924 91 F CB 1.466 40.484 39.000 0.030 0.000 1.348 91 F HN 0.682 nan 8.300 nan 0.000 0.467 92 D N -0.600 119.655 120.400 -0.241 0.000 2.921 92 D HA 0.180 4.820 4.640 0.000 0.000 0.329 92 D C 0.188 176.424 176.300 -0.107 0.000 1.293 92 D CA -0.367 53.426 54.000 -0.346 0.000 0.964 92 D CB 0.298 40.992 40.800 -0.176 0.000 1.435 92 D HN 0.434 nan 8.370 nan 0.000 0.548 93 Q N -0.146 119.605 119.800 -0.081 0.000 2.061 93 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 93 Q C 1.996 178.016 176.000 0.033 0.000 0.984 93 Q CA 2.580 58.380 55.803 -0.003 0.000 0.846 93 Q CB -0.947 27.780 28.738 -0.018 0.000 0.902 93 Q HN 0.635 nan 8.270 nan 0.000 0.421 94 A N 1.009 123.838 122.820 0.016 0.000 1.854 94 A HA -0.057 4.263 4.320 0.000 0.000 0.214 94 A C 0.278 177.887 177.584 0.041 0.000 1.192 94 A CA 1.645 53.694 52.037 0.021 0.000 0.611 94 A CB -0.121 18.883 19.000 0.007 0.000 0.832 94 A HN 0.535 nan 8.150 nan 0.000 0.442 95 D N -3.624 116.815 120.400 0.065 0.000 2.671 95 D HA 0.514 5.154 4.640 0.000 0.000 0.273 95 D C -1.179 175.218 176.300 0.162 0.000 1.264 95 D CA -0.799 53.262 54.000 0.101 0.000 0.788 95 D CB 0.294 41.130 40.800 0.060 0.000 1.324 95 D HN 0.020 nan 8.370 nan 0.000 0.424 96 L N -0.146 121.199 121.223 0.204 0.000 2.379 96 L HA 0.655 4.995 4.340 0.000 0.000 0.269 96 L C 0.275 177.197 176.870 0.087 0.000 1.084 96 L CA -0.007 54.953 54.840 0.200 0.000 0.802 96 L CB 1.499 43.680 42.059 0.203 0.000 1.175 96 L HN 0.479 nan 8.230 nan 0.000 0.448 97 T N 2.663 117.220 114.554 0.004 0.000 2.864 97 T HA 0.602 4.952 4.350 0.000 0.000 0.299 97 T C -0.389 174.153 174.700 -0.264 0.000 1.011 97 T CA -0.242 61.783 62.100 -0.125 0.000 0.975 97 T CB 0.608 69.426 68.868 -0.084 0.000 0.962 97 T HN 0.130 nan 8.240 nan 0.000 0.448 98 I N 3.132 123.379 120.570 -0.539 0.000 2.331 98 I HA 0.378 4.548 4.170 0.000 0.000 0.292 98 I C 0.384 176.134 176.117 -0.612 0.000 0.998 98 I CA -0.263 60.627 61.300 -0.684 0.000 1.267 98 I CB 1.056 38.403 38.000 -1.087 0.000 1.386 98 I HN 0.324 nan 8.210 nan 0.000 0.476 99 K N 7.176 127.351 120.400 -0.375 0.000 2.425 99 K HA 0.561 4.881 4.320 0.000 0.000 0.259 99 K C -0.950 175.558 176.600 -0.152 0.000 0.978 99 K CA -0.568 55.573 56.287 -0.243 0.000 0.883 99 K CB 0.813 33.217 32.500 -0.159 0.000 1.110 99 K HN 0.515 nan 8.250 nan 0.000 0.436 100 L N 5.369 126.554 121.223 -0.062 0.000 2.466 100 L HA 0.277 4.617 4.340 0.000 0.000 0.257 100 L C -1.055 175.840 176.870 0.041 0.000 1.189 100 L CA -1.716 53.152 54.840 0.047 0.000 0.813 100 L CB 0.291 42.458 42.059 0.179 0.000 1.118 100 L HN 0.569 nan 8.230 nan 0.000 0.471 101 P HA -0.191 nan 4.420 nan 0.000 0.221 101 P C 0.493 177.817 177.300 0.040 0.000 1.145 101 P CA 1.275 64.396 63.100 0.035 0.000 0.795 101 P CB -0.062 31.659 31.700 0.034 0.000 0.775 102 D N -1.236 119.203 120.400 0.065 0.000 2.352 102 D HA 0.032 4.672 4.640 0.000 0.000 0.232 102 D C 1.517 177.863 176.300 0.076 0.000 1.055 102 D CA 0.715 54.754 54.000 0.065 0.000 0.891 102 D CB -0.686 40.158 40.800 0.074 0.000 0.897 102 D HN 0.289 nan 8.370 nan 0.000 0.529 103 G N 0.212 109.052 108.800 0.067 0.000 2.299 103 G HA2 -0.322 3.638 3.960 0.000 0.000 0.237 103 G HA3 -0.322 3.638 3.960 0.000 0.000 0.237 103 G C 0.245 175.190 174.900 0.075 0.000 1.027 103 G CA 0.292 45.424 45.100 0.054 0.000 0.619 103 G HN 0.751 nan 8.290 nan 0.000 0.513 104 H N 2.638 121.726 119.070 0.030 0.000 2.871 104 H HA 0.508 5.064 4.556 -0.000 0.000 0.355 104 H C 0.426 175.783 175.328 0.048 0.000 1.092 104 H CA 1.065 57.144 56.048 0.052 0.000 1.420 104 H CB 0.413 30.222 29.762 0.079 0.000 1.400 104 H HN 0.709 nan 8.280 nan 0.000 0.604 105 E N 4.391 124.183 120.200 -0.680 0.000 2.343 105 E HA 0.404 4.754 4.350 0.000 0.000 0.278 105 E C -1.547 174.780 176.600 -0.454 0.000 0.910 105 E CA -0.980 55.102 56.400 -0.528 0.000 0.757 105 E CB 1.595 31.120 29.700 -0.290 0.000 1.218 105 E HN 0.432 nan 8.360 nan 0.000 0.435 106 F N -0.316 119.472 119.950 -0.270 0.000 2.631 106 F HA 0.744 5.271 4.527 0.000 0.000 0.328 106 F C -0.797 175.004 175.800 0.002 0.000 1.067 106 F CA -1.204 56.742 58.000 -0.091 0.000 0.969 106 F CB 1.537 40.541 39.000 0.007 0.000 1.332 106 F HN 0.271 nan 8.300 nan 0.000 0.490 107 K N 0.890 121.476 120.400 0.311 0.000 2.281 107 K HA 0.626 4.946 4.320 0.000 0.000 0.242 107 K C -2.115 174.740 176.600 0.426 0.000 0.971 107 K CA -0.789 55.635 56.287 0.228 0.000 0.834 107 K CB 2.744 35.318 32.500 0.124 0.000 1.181 107 K HN 0.730 nan 8.250 nan 0.000 0.435 108 F N 3.411 123.465 119.950 0.173 0.000 2.573 108 F HA 0.324 4.851 4.527 -0.000 0.000 0.316 108 F C -2.440 173.436 175.800 0.127 0.000 1.148 108 F CA -2.092 56.018 58.000 0.183 0.000 0.940 108 F CB 1.722 40.861 39.000 0.232 0.000 1.214 108 F HN 0.322 nan 8.300 nan 0.000 0.448 109 P HA -0.042 nan 4.420 nan 0.000 0.266 109 P C -0.799 176.394 177.300 -0.179 0.000 1.195 109 P CA 0.030 62.963 63.100 -0.279 0.000 0.768 109 P CB 0.724 32.235 31.700 -0.315 0.000 0.838 110 N N 3.014 121.714 118.700 -0.001 0.000 3.245 110 N HA 0.035 4.775 4.740 0.000 0.000 0.296 110 N C 1.244 176.779 175.510 0.041 0.000 1.254 110 N CA -0.103 52.998 53.050 0.086 0.000 1.190 110 N CB -0.469 38.105 38.487 0.146 0.000 1.460 110 N HN 0.239 nan 8.380 nan 0.000 0.538 111 R N 0.368 120.871 120.500 0.004 0.000 2.094 111 R HA -0.156 4.184 4.340 0.000 0.000 0.239 111 R C 1.323 177.645 176.300 0.036 0.000 1.137 111 R CA 1.364 57.467 56.100 0.005 0.000 0.943 111 R CB -0.194 30.111 30.300 0.009 0.000 0.850 111 R HN 0.281 nan 8.270 nan 0.000 0.433 112 L N 0.408 121.668 121.223 0.061 0.000 2.191 112 L HA -0.092 4.248 4.340 0.000 0.000 0.212 112 L C 0.448 177.350 176.870 0.053 0.000 1.103 112 L CA 1.298 56.168 54.840 0.051 0.000 0.769 112 L CB -0.848 41.243 42.059 0.054 0.000 0.908 112 L HN 0.394 nan 8.230 nan 0.000 0.438 113 N N -0.228 118.514 118.700 0.069 0.000 2.780 113 N HA -0.180 4.560 4.740 0.000 0.000 0.247 113 N C -0.022 175.544 175.510 0.093 0.000 1.076 113 N CA 0.081 53.178 53.050 0.078 0.000 0.688 113 N CB -0.544 37.973 38.487 0.050 0.000 0.957 113 N HN 0.388 nan 8.380 nan 0.000 0.551 114 M N -1.366 118.303 119.600 0.115 0.000 2.274 114 M HA 0.356 4.836 4.480 0.000 0.000 0.344 114 M C 0.577 177.008 176.300 0.219 0.000 1.161 114 M CA -0.142 55.231 55.300 0.121 0.000 1.126 114 M CB 1.245 33.893 32.600 0.080 0.000 1.522 114 M HN -0.094 nan 8.290 nan 0.000 0.461 115 E N 1.178 121.491 120.200 0.189 0.000 2.474 115 E HA 0.420 4.770 4.350 0.000 0.000 0.195 115 E C -0.474 176.321 176.600 0.325 0.000 1.039 115 E CA 0.120 56.660 56.400 0.235 0.000 0.881 115 E CB 0.771 30.538 29.700 0.112 0.000 0.970 115 E HN 0.751 nan 8.360 nan 0.000 0.486 116 A N 0.370 123.345 122.820 0.258 0.000 2.549 116 A HA 0.636 4.956 4.320 0.000 0.000 0.297 116 A C -1.216 176.397 177.584 0.048 0.000 1.061 116 A CA -0.648 51.515 52.037 0.211 0.000 0.690 116 A CB 1.136 20.212 19.000 0.126 0.000 1.287 116 A HN 0.099 nan 8.150 nan 0.000 0.402 117 I N 1.815 122.368 120.570 -0.028 0.000 2.382 117 I HA 0.292 4.462 4.170 0.000 0.000 0.286 117 I C -0.073 176.051 176.117 0.012 0.000 1.002 117 I CA -0.341 60.904 61.300 -0.092 0.000 1.135 117 I CB 1.834 39.677 38.000 -0.263 0.000 1.288 117 I HN 0.817 nan 8.210 nan 0.000 0.448 118 N N 4.131 122.865 118.700 0.056 0.000 2.171 118 N HA 0.109 4.849 4.740 0.000 0.000 0.212 118 N C -0.931 174.673 175.510 0.156 0.000 1.184 118 N CA -0.195 52.904 53.050 0.082 0.000 0.888 118 N CB 0.684 39.212 38.487 0.069 0.000 1.038 118 N HN 0.500 nan 8.380 nan 0.000 0.517 119 Y N 0.998 121.305 120.300 0.013 0.000 2.442 119 Y HA 0.608 5.158 4.550 0.000 0.000 0.344 119 Y C -1.403 174.524 175.900 0.045 0.000 0.976 119 Y CA -1.127 56.991 58.100 0.029 0.000 1.040 119 Y CB 1.222 39.695 38.460 0.021 0.000 1.228 119 Y HN -0.212 nan 8.280 nan 0.000 0.451 120 M N 5.228 124.431 119.600 -0.662 0.000 2.433 120 M HA 0.861 5.341 4.480 0.000 0.000 0.290 120 M C -2.126 173.760 176.300 -0.691 0.000 1.173 120 M CA -0.625 54.384 55.300 -0.484 0.000 0.905 120 M CB 2.163 34.666 32.600 -0.161 0.000 1.692 120 M HN 0.869 nan 8.290 nan 0.000 0.462 121 A N 2.793 125.398 122.820 -0.358 0.000 2.459 121 A HA 0.889 5.209 4.320 0.000 0.000 0.296 121 A C -1.513 176.096 177.584 0.042 0.000 1.039 121 A CA -0.457 51.484 52.037 -0.161 0.000 0.698 121 A CB 1.436 20.404 19.000 -0.053 0.000 1.261 121 A HN 1.038 nan 8.150 nan 0.000 0.405 122 A N 1.590 124.460 122.820 0.083 0.000 2.325 122 A HA 0.872 5.192 4.320 0.000 0.000 0.333 122 A C -0.761 176.930 177.584 0.178 0.000 1.155 122 A CA -0.312 51.836 52.037 0.185 0.000 0.814 122 A CB 1.134 20.248 19.000 0.190 0.000 1.206 122 A HN 0.901 nan 8.150 nan 0.000 0.482 123 D N -0.895 119.644 120.400 0.232 0.000 2.706 123 D HA 0.560 5.200 4.640 0.000 0.000 0.225 123 D C 0.004 176.438 176.300 0.223 0.000 1.241 123 D CA 1.180 55.293 54.000 0.190 0.000 0.784 123 D CB 1.634 42.538 40.800 0.172 0.000 1.521 123 D HN 1.711 nan 8.370 nan 0.000 0.461 124 G N 2.112 111.018 108.800 0.176 0.000 2.472 124 G HA2 -0.108 3.852 3.960 0.000 0.000 0.205 124 G HA3 -0.108 3.852 3.960 0.000 0.000 0.205 124 G C -0.863 174.155 174.900 0.197 0.000 1.270 124 G CA -0.169 45.039 45.100 0.180 0.000 0.974 124 G HN 0.511 nan 8.290 nan 0.000 0.542 125 D N 0.683 121.218 120.400 0.226 0.000 3.085 125 D HA 0.421 5.061 4.640 0.000 0.000 0.243 125 D C -0.450 176.015 176.300 0.275 0.000 1.232 125 D CA 0.587 54.711 54.000 0.205 0.000 0.913 125 D CB -0.025 40.881 40.800 0.176 0.000 1.108 125 D HN 0.275 nan 8.370 nan 0.000 0.468 126 F N 1.182 121.138 119.950 0.010 0.000 2.557 126 F HA 0.293 4.820 4.527 -0.000 0.000 0.316 126 F C -0.659 175.087 175.800 -0.090 0.000 1.141 126 F CA -1.286 56.625 58.000 -0.149 0.000 0.922 126 F CB 1.701 40.491 39.000 -0.350 0.000 1.194 126 F HN -0.330 nan 8.300 nan 0.000 0.443 127 K N 7.876 127.984 120.400 -0.486 0.000 2.404 127 K HA 0.419 4.739 4.320 0.000 0.000 0.257 127 K C -0.639 175.584 176.600 -0.628 0.000 1.026 127 K CA -0.632 55.406 56.287 -0.414 0.000 0.951 127 K CB 0.451 32.818 32.500 -0.222 0.000 1.203 127 K HN 0.534 nan 8.250 nan 0.000 0.446 128 I N 4.405 124.635 120.570 -0.567 0.000 2.775 128 I HA -0.055 4.115 4.170 0.000 0.000 0.290 128 I C 0.643 176.586 176.117 -0.290 0.000 1.203 128 I CA 0.787 61.808 61.300 -0.465 0.000 1.433 128 I CB 0.044 37.895 38.000 -0.248 0.000 1.354 128 I HN 0.655 nan 8.210 nan 0.000 0.579 132 A N 4.216 126.746 122.820 -0.482 0.000 2.515 132 A HA 1.021 5.341 4.320 0.000 0.000 0.296 132 A C -1.629 175.544 177.584 -0.685 0.000 1.094 132 A CA -0.493 51.292 52.037 -0.419 0.000 0.718 132 A CB 1.662 20.561 19.000 -0.168 0.000 1.307 132 A HN 0.751 nan 8.150 nan 0.000 0.408 133 F N 1.612 121.565 119.950 0.005 0.000 2.434 133 F HA 0.414 4.941 4.527 -0.000 0.000 0.355 133 F C 0.467 176.273 175.800 0.010 0.000 1.115 133 F CA -0.410 57.597 58.000 0.011 0.000 1.010 133 F CB 1.625 40.634 39.000 0.015 0.000 1.234 133 F HN 0.525 nan 8.300 nan 0.000 0.439 134 E N 0.000 120.266 120.200 0.110 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.444 56.400 0.073 0.000 0.976 134 E CB 0.000 29.715 29.700 0.025 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440