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 2x1f_1_A DATA FIRST_RESID 16 DATA SEQUENCE PSRVVYLGSI PYDQTEEQIL DLCSNVGPVI NLKMMFDPQT GRSKGYAFIE DATA SEQUENCE FRDLESSASA VRNLNGYQLG SRFLKCGYSS NSDISGVSLE HHHH 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 176.985 177.300 -0.525 0.000 1.155 16 P CA 0.000 62.447 63.100 -1.088 0.000 0.800 16 P CB 0.000 31.235 31.700 -0.775 0.000 0.726 17 S N -1.139 114.329 115.700 -0.387 0.000 2.588 17 S HA 0.454 4.926 4.470 0.003 0.000 0.269 17 S C -0.039 174.659 174.600 0.163 0.000 1.157 17 S CA -0.723 57.472 58.200 -0.008 0.000 0.824 17 S CB 1.450 64.709 63.200 0.097 0.000 1.126 17 S HN 0.415 nan 8.310 nan 0.000 0.464 18 R N 0.662 121.261 120.500 0.165 0.000 2.276 18 R HA 0.162 4.503 4.340 0.003 0.000 0.203 18 R C -0.001 176.485 176.300 0.311 0.000 1.017 18 R CA 0.597 56.838 56.100 0.235 0.000 1.010 18 R CB -0.104 30.300 30.300 0.173 0.000 0.900 18 R HN 0.393 nan 8.270 nan 0.000 0.469 19 V N 2.486 122.565 119.914 0.275 0.000 2.439 19 V HA 0.219 4.341 4.120 0.003 0.000 0.282 19 V C 0.240 176.558 176.094 0.374 0.000 1.039 19 V CA -0.746 61.728 62.300 0.290 0.000 0.913 19 V CB 1.469 33.432 31.823 0.234 0.000 0.983 19 V HN -0.044 nan 8.190 nan 0.000 0.460 20 V N 2.721 122.845 119.914 0.349 0.000 2.815 20 V HA 0.653 4.775 4.120 0.003 0.000 0.314 20 V C -0.986 175.237 176.094 0.214 0.000 1.064 20 V CA -1.029 61.439 62.300 0.281 0.000 0.952 20 V CB 1.730 33.672 31.823 0.198 0.000 1.020 20 V HN 0.713 nan 8.190 nan 0.000 0.439 21 Y N 3.952 124.239 120.300 -0.022 0.000 2.323 21 Y HA 0.755 5.307 4.550 0.004 0.000 0.331 21 Y C -0.762 174.994 175.900 -0.240 0.000 1.092 21 Y CA -0.896 56.989 58.100 -0.359 0.000 1.150 21 Y CB 1.727 39.952 38.460 -0.391 0.000 1.200 21 Y HN 0.845 nan 8.280 nan 0.000 0.472 22 L N 6.481 127.113 121.223 -0.985 0.000 2.349 22 L HA 0.831 5.173 4.340 0.003 0.000 0.278 22 L C -0.430 175.865 176.870 -0.958 0.000 0.996 22 L CA -0.098 54.325 54.840 -0.694 0.000 0.825 22 L CB 1.482 43.310 42.059 -0.385 0.000 1.243 22 L HN 0.808 nan 8.230 nan 0.000 0.412 23 G N 1.174 109.617 108.800 -0.594 0.000 2.714 23 G HA2 0.470 4.432 3.960 0.003 0.000 0.292 23 G HA3 0.470 4.432 3.960 0.003 0.000 0.292 23 G C -0.109 174.737 174.900 -0.091 0.000 1.308 23 G CA -0.116 44.804 45.100 -0.300 0.000 0.964 23 G HN 0.801 nan 8.290 nan 0.000 0.484 24 S N -1.531 114.158 115.700 -0.018 0.000 3.672 24 S HA -0.185 4.287 4.470 0.003 0.000 0.319 24 S C 0.524 175.066 174.600 -0.096 0.000 1.151 24 S CA 0.446 58.626 58.200 -0.034 0.000 0.911 24 S CB -1.707 61.501 63.200 0.013 0.000 0.939 24 S HN 0.570 nan 8.310 nan 0.000 0.524 25 I N 2.029 122.527 120.570 -0.120 0.000 2.496 25 I HA 0.225 4.397 4.170 0.003 0.000 0.285 25 I C -1.805 174.201 176.117 -0.185 0.000 1.080 25 I CA -2.213 59.007 61.300 -0.133 0.000 1.404 25 I CB 0.528 38.445 38.000 -0.139 0.000 1.403 25 I HN 0.068 nan 8.210 nan 0.000 0.539 26 P HA -0.085 nan 4.420 nan 0.000 0.262 26 P C -0.039 177.209 177.300 -0.087 0.000 1.182 26 P CA 0.243 63.230 63.100 -0.188 0.000 0.761 26 P CB 0.210 31.848 31.700 -0.104 0.000 0.795 27 Y N 1.920 122.208 120.300 -0.020 0.000 2.333 27 Y HA -0.186 4.366 4.550 0.003 0.000 0.290 27 Y C 1.964 177.870 175.900 0.011 0.000 1.144 27 Y CA 1.516 59.603 58.100 -0.021 0.000 1.228 27 Y CB -0.936 37.520 38.460 -0.007 0.000 0.985 27 Y HN 0.430 nan 8.280 nan 0.000 0.542 28 D N -1.206 119.295 120.400 0.167 0.000 2.347 28 D HA -0.076 4.566 4.640 0.003 0.000 0.213 28 D C 0.302 176.664 176.300 0.103 0.000 0.985 28 D CA 0.166 54.240 54.000 0.124 0.000 0.879 28 D CB -0.455 40.394 40.800 0.081 0.000 0.919 28 D HN 0.153 nan 8.370 nan 0.000 0.526 29 Q N 1.478 121.326 119.800 0.080 0.000 2.286 29 Q HA 0.088 4.430 4.340 0.003 0.000 0.290 29 Q C 0.732 176.808 176.000 0.127 0.000 1.049 29 Q CA 0.456 56.296 55.803 0.062 0.000 0.923 29 Q CB 0.691 29.440 28.738 0.017 0.000 1.183 29 Q HN 0.415 nan 8.270 nan 0.000 0.383 30 T N -1.637 112.973 114.554 0.093 0.000 2.847 30 T HA 0.158 4.510 4.350 0.003 0.000 0.279 30 T C 1.081 175.850 174.700 0.115 0.000 0.984 30 T CA -0.702 61.459 62.100 0.102 0.000 0.988 30 T CB 1.136 69.997 68.868 -0.011 0.000 1.040 30 T HN 0.619 nan 8.240 nan 0.000 0.528 31 E N 0.113 120.381 120.200 0.114 0.000 2.110 31 E HA -0.175 4.177 4.350 0.003 0.000 0.193 31 E C 1.806 178.414 176.600 0.014 0.000 0.988 31 E CA 1.356 57.818 56.400 0.104 0.000 0.804 31 E CB -0.030 29.712 29.700 0.070 0.000 0.745 31 E HN 0.778 nan 8.360 nan 0.000 0.458 32 E N 0.353 120.544 120.200 -0.016 0.000 2.072 32 E HA -0.192 4.160 4.350 0.003 0.000 0.191 32 E C 2.020 178.610 176.600 -0.017 0.000 0.985 32 E CA 1.117 57.502 56.400 -0.024 0.000 0.801 32 E CB -0.107 29.573 29.700 -0.033 0.000 0.750 32 E HN 0.303 nan 8.360 nan 0.000 0.452 33 Q N -0.186 119.609 119.800 -0.009 0.000 2.119 33 Q HA -0.097 4.245 4.340 0.003 0.000 0.201 33 Q C 1.931 177.914 176.000 -0.028 0.000 0.972 33 Q CA 0.801 56.597 55.803 -0.011 0.000 0.847 33 Q CB 0.016 28.753 28.738 -0.001 0.000 0.903 33 Q HN 0.265 nan 8.270 nan 0.000 0.433 34 I N 0.440 120.993 120.570 -0.029 0.000 2.286 34 I HA -0.198 3.974 4.170 0.003 0.000 0.245 34 I C 2.258 178.336 176.117 -0.065 0.000 1.104 34 I CA 0.776 62.039 61.300 -0.062 0.000 1.397 34 I CB -1.011 36.949 38.000 -0.067 0.000 1.072 34 I HN 0.267 nan 8.210 nan 0.000 0.417 35 L N 1.474 122.668 121.223 -0.048 0.000 2.012 35 L HA -0.255 4.087 4.340 0.003 0.000 0.210 35 L C 2.155 179.005 176.870 -0.033 0.000 1.073 35 L CA 2.174 56.984 54.840 -0.049 0.000 0.748 35 L CB -0.901 41.134 42.059 -0.039 0.000 0.891 35 L HN 0.213 nan 8.230 nan 0.000 0.431 36 D N -1.073 119.311 120.400 -0.026 0.000 2.104 36 D HA -0.247 4.395 4.640 0.003 0.000 0.194 36 D C 2.153 178.440 176.300 -0.021 0.000 0.994 36 D CA 1.606 55.596 54.000 -0.016 0.000 0.830 36 D CB -0.201 40.592 40.800 -0.011 0.000 0.959 36 D HN 0.314 nan 8.370 nan 0.000 0.452 37 L N 0.255 121.447 121.223 -0.052 0.000 1.989 37 L HA -0.165 4.177 4.340 0.003 0.000 0.211 37 L C 2.245 179.070 176.870 -0.073 0.000 1.071 37 L CA 1.829 56.606 54.840 -0.105 0.000 0.749 37 L CB -0.916 41.023 42.059 -0.201 0.000 0.890 37 L HN 0.246 nan 8.230 nan 0.000 0.431 38 C N -0.241 119.040 119.300 -0.033 0.000 2.432 38 C HA -0.087 4.375 4.460 0.003 0.000 0.280 38 C C 3.161 178.245 174.990 0.157 0.000 1.353 38 C CA 0.933 60.003 59.018 0.086 0.000 1.766 38 C CB -1.528 26.241 27.740 0.048 0.000 1.924 38 C HN 0.829 nan 8.230 nan 0.000 0.509 39 S N 1.759 117.503 115.700 0.073 0.000 2.442 39 S HA -0.146 4.326 4.470 0.003 0.000 0.236 39 S C 1.454 176.095 174.600 0.068 0.000 1.007 39 S CA 1.384 59.631 58.200 0.078 0.000 0.965 39 S CB -0.625 62.597 63.200 0.037 0.000 0.773 39 S HN 0.671 nan 8.310 nan 0.000 0.504 40 N N 1.335 120.062 118.700 0.045 0.000 2.381 40 N HA -0.003 4.739 4.740 0.003 0.000 0.182 40 N C 1.577 177.102 175.510 0.024 0.000 1.025 40 N CA 1.173 54.242 53.050 0.032 0.000 0.888 40 N CB -0.291 38.212 38.487 0.026 0.000 0.965 40 N HN 0.398 nan 8.380 nan 0.000 0.438 41 V N -0.538 119.396 119.914 0.032 0.000 2.374 41 V HA 0.230 4.352 4.120 0.003 0.000 0.241 41 V C 1.297 177.371 176.094 -0.033 0.000 1.034 41 V CA 1.302 63.576 62.300 -0.043 0.000 1.037 41 V CB -0.166 31.568 31.823 -0.147 0.000 0.682 41 V HN 0.396 nan 8.190 nan 0.000 0.463 42 G N -1.200 107.665 108.800 0.109 0.000 2.356 42 G HA2 0.415 4.377 3.960 0.003 0.000 0.294 42 G HA3 0.415 4.377 3.960 0.003 0.000 0.294 42 G C -3.430 171.638 174.900 0.281 0.000 1.423 42 G CA -0.877 44.311 45.100 0.148 0.000 0.806 42 G HN -0.021 nan 8.290 nan 0.000 0.527 43 P HA 0.319 nan 4.420 nan 0.000 0.265 43 P C -0.248 177.137 177.300 0.141 0.000 1.193 43 P CA -0.115 63.069 63.100 0.140 0.000 0.765 43 P CB 1.050 32.808 31.700 0.097 0.000 0.823 44 V N 5.306 125.220 119.914 -0.001 0.000 2.398 44 V HA 0.214 4.336 4.120 0.003 0.000 0.286 44 V C 1.553 177.592 176.094 -0.092 0.000 1.026 44 V CA -0.210 61.990 62.300 -0.167 0.000 0.868 44 V CB 1.127 32.801 31.823 -0.248 0.000 0.982 44 V HN 0.527 nan 8.190 nan 0.000 0.443 45 I N 0.989 121.508 120.570 -0.086 0.000 3.265 45 I HA 0.393 4.565 4.170 0.003 0.000 0.282 45 I C 0.443 176.533 176.117 -0.045 0.000 1.207 45 I CA 0.644 61.921 61.300 -0.039 0.000 1.449 45 I CB 0.359 38.356 38.000 -0.004 0.000 1.121 45 I HN 0.493 nan 8.210 nan 0.000 0.442 46 N N 1.427 120.084 118.700 -0.071 0.000 2.331 46 N HA 0.604 5.346 4.740 0.003 0.000 0.280 46 N C -1.864 173.607 175.510 -0.066 0.000 1.155 46 N CA -0.394 52.628 53.050 -0.046 0.000 0.822 46 N CB 3.468 41.946 38.487 -0.015 0.000 1.619 46 N HN 0.115 nan 8.380 nan 0.000 0.476 47 L N 0.947 122.151 121.223 -0.031 0.000 2.516 47 L HA 0.441 4.783 4.340 0.003 0.000 0.267 47 L C -1.317 175.571 176.870 0.030 0.000 0.957 47 L CA -0.500 54.326 54.840 -0.023 0.000 0.860 47 L CB 1.374 43.400 42.059 -0.055 0.000 1.265 47 L HN 0.314 nan 8.230 nan 0.000 0.403 48 K N 6.398 126.844 120.400 0.075 0.000 2.394 48 K HA 0.677 4.999 4.320 0.003 0.000 0.260 48 K C -1.102 175.531 176.600 0.055 0.000 0.967 48 K CA -0.452 55.898 56.287 0.105 0.000 0.855 48 K CB 2.056 34.655 32.500 0.166 0.000 1.101 48 K HN 0.574 nan 8.250 nan 0.000 0.433 49 M N 1.985 121.571 119.600 -0.023 0.000 2.719 49 M HA 0.553 5.035 4.480 0.003 0.000 0.291 49 M C -1.039 175.073 176.300 -0.314 0.000 1.264 49 M CA -1.120 53.995 55.300 -0.307 0.000 0.811 49 M CB 2.058 34.444 32.600 -0.356 0.000 1.756 49 M HN 0.272 nan 8.290 nan 0.000 0.464 50 M N 1.455 120.650 119.600 -0.676 0.000 2.393 50 M HA 0.573 5.054 4.480 0.003 0.000 0.299 50 M C -1.697 174.183 176.300 -0.700 0.000 1.103 50 M CA -0.241 54.819 55.300 -0.401 0.000 0.910 50 M CB 1.663 34.163 32.600 -0.167 0.000 1.659 50 M HN 0.521 nan 8.290 nan 0.000 0.445 51 F N 0.212 120.128 119.950 -0.057 0.000 2.565 51 F HA 0.340 4.869 4.527 0.003 0.000 0.313 51 F C 0.526 176.305 175.800 -0.034 0.000 1.091 51 F CA -0.953 57.015 58.000 -0.054 0.000 0.915 51 F CB 1.296 40.268 39.000 -0.047 0.000 1.208 51 F HN 0.462 nan 8.300 nan 0.000 0.453 52 D N 3.700 124.171 120.400 0.117 0.000 2.417 52 D HA 0.105 4.747 4.640 0.003 0.000 0.250 52 D C -1.747 174.598 176.300 0.076 0.000 1.166 52 D CA -1.378 52.660 54.000 0.062 0.000 0.881 52 D CB 1.761 42.568 40.800 0.012 0.000 1.164 52 D HN 0.187 nan 8.370 nan 0.000 0.467 53 P HA -0.076 nan 4.420 nan 0.000 0.223 53 P C 0.787 178.100 177.300 0.022 0.000 1.151 53 P CA 0.911 64.035 63.100 0.040 0.000 0.787 53 P CB 0.487 32.206 31.700 0.032 0.000 0.788 54 Q N -1.254 118.558 119.800 0.020 0.000 2.259 54 Q HA -0.005 4.337 4.340 0.003 0.000 0.201 54 Q C 2.028 178.034 176.000 0.010 0.000 0.938 54 Q CA 1.769 57.578 55.803 0.011 0.000 0.872 54 Q CB -1.057 27.685 28.738 0.008 0.000 0.971 54 Q HN 0.346 nan 8.270 nan 0.000 0.494 55 T N -5.264 109.300 114.554 0.017 0.000 3.023 55 T HA 0.316 4.668 4.350 0.003 0.000 0.249 55 T C 1.503 176.221 174.700 0.030 0.000 1.050 55 T CA 0.584 62.694 62.100 0.018 0.000 1.088 55 T CB 0.400 69.274 68.868 0.011 0.000 0.946 55 T HN 0.308 nan 8.240 nan 0.000 0.480 56 G N 2.182 111.012 108.800 0.051 0.000 2.162 56 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 56 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 56 G C 0.168 175.178 174.900 0.183 0.000 0.976 56 G CA -0.113 45.027 45.100 0.067 0.000 0.655 56 G HN 0.636 nan 8.290 nan 0.000 0.533 57 R N 0.983 121.569 120.500 0.145 0.000 2.390 57 R HA 0.503 4.844 4.340 0.003 0.000 0.291 57 R C 1.014 177.384 176.300 0.116 0.000 1.070 57 R CA 0.444 56.624 56.100 0.132 0.000 1.014 57 R CB 1.308 31.616 30.300 0.015 0.000 1.007 57 R HN 0.591 nan 8.270 nan 0.000 0.466 58 S N 1.583 117.326 115.700 0.070 0.000 2.661 58 S HA 0.166 4.638 4.470 0.003 0.000 0.265 58 S C 0.646 175.105 174.600 -0.234 0.000 1.225 58 S CA -0.447 57.556 58.200 -0.327 0.000 0.986 58 S CB 0.910 63.808 63.200 -0.504 0.000 1.008 58 S HN 0.424 nan 8.310 nan 0.000 0.565 59 K N 0.197 120.413 120.400 -0.307 0.000 2.387 59 K HA 0.246 4.568 4.320 0.003 0.000 0.198 59 K C 1.176 177.924 176.600 0.247 0.000 1.022 59 K CA 0.691 56.930 56.287 -0.080 0.000 1.128 59 K CB -0.077 32.424 32.500 0.001 0.000 0.853 59 K HN 1.102 nan 8.250 nan 0.000 0.523 60 G N 1.527 110.436 108.800 0.181 0.000 2.157 60 G HA2 -0.280 3.682 3.960 0.003 0.000 0.239 60 G HA3 -0.280 3.682 3.960 0.003 0.000 0.239 60 G C -0.197 174.729 174.900 0.044 0.000 0.982 60 G CA 0.551 45.755 45.100 0.175 0.000 0.650 60 G HN 0.409 nan 8.290 nan 0.000 0.527 61 Y N -2.326 117.860 120.300 -0.189 0.000 2.655 61 Y HA 0.861 5.413 4.550 0.003 0.000 0.336 61 Y C -0.351 175.296 175.900 -0.423 0.000 1.154 61 Y CA -1.249 56.609 58.100 -0.403 0.000 1.055 61 Y CB 0.922 39.129 38.460 -0.422 0.000 1.295 61 Y HN 1.225 nan 8.280 nan 0.000 0.465 62 A N 1.297 123.846 122.820 -0.451 0.000 2.594 62 A HA 0.764 5.085 4.320 0.003 0.000 0.295 62 A C -2.383 174.971 177.584 -0.383 0.000 1.071 62 A CA -0.741 51.093 52.037 -0.339 0.000 0.685 62 A CB 0.993 19.830 19.000 -0.273 0.000 1.285 62 A HN 0.628 nan 8.150 nan 0.000 0.405 63 F N 0.673 120.619 119.950 -0.007 0.000 2.436 63 F HA 0.689 5.218 4.527 0.003 0.000 0.340 63 F C -0.160 175.616 175.800 -0.040 0.000 1.113 63 F CA -0.292 57.728 58.000 0.035 0.000 1.022 63 F CB 1.896 40.961 39.000 0.107 0.000 1.128 63 F HN 0.307 nan 8.300 nan 0.000 0.466 64 I N 2.340 122.958 120.570 0.081 0.000 2.447 64 I HA 0.245 4.417 4.170 0.003 0.000 0.287 64 I C -0.516 175.519 176.117 -0.137 0.000 1.023 64 I CA -0.516 60.706 61.300 -0.130 0.000 1.083 64 I CB 1.885 39.703 38.000 -0.303 0.000 1.245 64 I HN 0.521 nan 8.210 nan 0.000 0.434 65 E N 6.075 126.176 120.200 -0.166 0.000 2.115 65 E HA 0.428 4.780 4.350 0.003 0.000 0.282 65 E C -1.169 175.304 176.600 -0.212 0.000 0.987 65 E CA -0.513 55.843 56.400 -0.073 0.000 0.797 65 E CB 0.798 30.498 29.700 0.001 0.000 1.086 65 E HN 0.339 nan 8.360 nan 0.000 0.397 66 F N 1.745 121.732 119.950 0.062 0.000 2.368 66 F HA 0.333 4.861 4.527 0.003 0.000 0.315 66 F C 1.992 177.818 175.800 0.044 0.000 1.145 66 F CA 0.052 58.080 58.000 0.047 0.000 1.095 66 F CB 0.720 39.748 39.000 0.048 0.000 1.286 66 F HN 0.571 nan 8.300 nan 0.000 0.530 67 R N 0.304 120.952 120.500 0.247 0.000 2.148 67 R HA 0.083 4.425 4.340 0.003 0.000 0.223 67 R C -0.256 176.119 176.300 0.124 0.000 1.088 67 R CA 1.862 58.045 56.100 0.140 0.000 0.985 67 R CB -1.503 28.863 30.300 0.110 0.000 0.880 67 R HN 0.824 nan 8.270 nan 0.000 0.451 68 D N -4.050 116.437 120.400 0.146 0.000 2.596 68 D HA 0.279 4.921 4.640 0.003 0.000 0.262 68 D C 0.426 176.782 176.300 0.094 0.000 1.210 68 D CA -0.769 53.289 54.000 0.097 0.000 0.873 68 D CB 0.639 41.477 40.800 0.062 0.000 1.408 68 D HN -0.108 nan 8.370 nan 0.000 0.441 69 L N -0.246 121.018 121.223 0.069 0.000 2.217 69 L HA -0.022 4.320 4.340 0.003 0.000 0.211 69 L C 1.697 178.595 176.870 0.047 0.000 1.107 69 L CA 1.080 55.962 54.840 0.070 0.000 0.783 69 L CB -0.372 41.713 42.059 0.043 0.000 0.919 69 L HN 0.472 nan 8.230 nan 0.000 0.442 70 E N -0.126 120.085 120.200 0.018 0.000 2.077 70 E HA -0.169 4.183 4.350 0.003 0.000 0.193 70 E C 2.342 178.900 176.600 -0.069 0.000 0.989 70 E CA 1.501 57.895 56.400 -0.009 0.000 0.800 70 E CB -0.101 29.595 29.700 -0.008 0.000 0.746 70 E HN 0.263 nan 8.360 nan 0.000 0.452 71 S N 0.159 115.795 115.700 -0.108 0.000 2.355 71 S HA -0.153 4.319 4.470 0.003 0.000 0.222 71 S C 2.118 176.374 174.600 -0.572 0.000 1.031 71 S CA 1.181 59.192 58.200 -0.316 0.000 0.993 71 S CB -0.355 62.694 63.200 -0.252 0.000 0.859 71 S HN 0.434 nan 8.310 nan 0.000 0.453 72 S N 2.496 118.015 115.700 -0.301 0.000 2.382 72 S HA 0.013 4.485 4.470 0.003 0.000 0.228 72 S C 2.051 176.601 174.600 -0.083 0.000 1.027 72 S CA 0.886 58.998 58.200 -0.148 0.000 0.991 72 S CB -0.619 62.745 63.200 0.273 0.000 0.823 72 S HN 0.486 nan 8.310 nan 0.000 0.469 73 A N 1.670 124.509 122.820 0.031 0.000 1.902 73 A HA -0.047 4.275 4.320 0.003 0.000 0.217 73 A C 2.464 179.987 177.584 -0.101 0.000 1.181 73 A CA 1.973 54.033 52.037 0.038 0.000 0.623 73 A CB -1.425 17.635 19.000 0.101 0.000 0.818 73 A HN 0.600 nan 8.150 nan 0.000 0.443 74 S N -0.570 115.042 115.700 -0.147 0.000 2.382 74 S HA -0.009 4.463 4.470 0.003 0.000 0.228 74 S C 2.131 176.613 174.600 -0.197 0.000 1.027 74 S CA 1.481 59.587 58.200 -0.157 0.000 0.991 74 S CB -0.458 62.643 63.200 -0.166 0.000 0.823 74 S HN 0.796 nan 8.310 nan 0.000 0.469 75 A N 0.801 123.434 122.820 -0.312 0.000 1.877 75 A HA 0.001 4.323 4.320 0.003 0.000 0.216 75 A C 2.324 179.808 177.584 -0.166 0.000 1.186 75 A CA 1.776 53.666 52.037 -0.245 0.000 0.620 75 A CB -1.062 17.777 19.000 -0.269 0.000 0.822 75 A HN 0.445 nan 8.150 nan 0.000 0.443 76 V N -0.134 119.637 119.914 -0.237 0.000 2.343 76 V HA -0.239 3.882 4.120 0.003 0.000 0.247 76 V C 2.648 178.656 176.094 -0.143 0.000 1.051 76 V CA 2.310 64.456 62.300 -0.257 0.000 1.036 76 V CB -0.787 30.713 31.823 -0.538 0.000 0.654 76 V HN 0.630 nan 8.190 nan 0.000 0.451 77 R N 0.111 120.542 120.500 -0.115 0.000 2.073 77 R HA -0.087 4.255 4.340 0.003 0.000 0.229 77 R C 1.926 178.210 176.300 -0.027 0.000 1.120 77 R CA 1.634 57.700 56.100 -0.057 0.000 0.967 77 R CB -0.040 30.234 30.300 -0.044 0.000 0.862 77 R HN 0.529 nan 8.270 nan 0.000 0.436 78 N N -0.455 118.227 118.700 -0.030 0.000 2.322 78 N HA 0.033 4.775 4.740 0.003 0.000 0.181 78 N C 1.397 176.945 175.510 0.063 0.000 1.088 78 N CA 0.366 53.428 53.050 0.019 0.000 0.885 78 N CB 0.588 39.081 38.487 0.009 0.000 1.013 78 N HN 0.225 nan 8.380 nan 0.000 0.472 79 L N 0.201 121.427 121.223 0.005 0.000 2.354 79 L HA 0.110 4.452 4.340 0.003 0.000 0.212 79 L C 0.545 177.450 176.870 0.058 0.000 1.091 79 L CA -0.026 54.816 54.840 0.003 0.000 0.828 79 L CB -0.217 41.793 42.059 -0.082 0.000 0.973 79 L HN -0.035 nan 8.230 nan 0.000 0.461 80 N N 0.675 119.392 118.700 0.029 0.000 2.452 80 N HA 0.202 4.944 4.740 0.003 0.000 0.266 80 N C 0.947 176.508 175.510 0.085 0.000 1.209 80 N CA 1.189 54.264 53.050 0.043 0.000 0.929 80 N CB 0.688 39.179 38.487 0.006 0.000 1.063 80 N HN 0.296 nan 8.380 nan 0.000 0.472 81 G N 2.549 111.423 108.800 0.124 0.000 2.176 81 G HA2 -0.319 3.643 3.960 0.003 0.000 0.253 81 G HA3 -0.319 3.643 3.960 0.003 0.000 0.253 81 G C -0.079 174.977 174.900 0.260 0.000 0.979 81 G CA 0.249 45.443 45.100 0.156 0.000 0.641 81 G HN 0.721 nan 8.290 nan 0.000 0.530 82 Y N 1.810 122.172 120.300 0.103 0.000 2.544 82 Y HA 0.433 4.984 4.550 0.002 0.000 0.330 82 Y C 0.830 176.771 175.900 0.069 0.000 1.136 82 Y CA 0.275 58.420 58.100 0.074 0.000 1.417 82 Y CB 0.586 39.057 38.460 0.019 0.000 1.229 82 Y HN 0.338 nan 8.280 nan 0.000 0.532 83 Q N 6.617 126.288 119.800 -0.214 0.000 2.323 83 Q HA 0.312 4.654 4.340 0.003 0.000 0.257 83 Q C -1.878 173.973 176.000 -0.248 0.000 1.022 83 Q CA -0.707 54.918 55.803 -0.298 0.000 0.919 83 Q CB 0.525 29.051 28.738 -0.353 0.000 1.220 83 Q HN 0.719 nan 8.270 nan 0.000 0.427 84 L N 6.251 127.443 121.223 -0.051 0.000 2.318 84 L HA 0.575 4.917 4.340 0.003 0.000 0.277 84 L C 0.417 177.240 176.870 -0.077 0.000 1.008 84 L CA 1.110 55.988 54.840 0.062 0.000 0.846 84 L CB 0.868 43.027 42.059 0.166 0.000 1.220 84 L HN 0.872 nan 8.230 nan 0.000 0.423 85 G N 3.691 112.440 108.800 -0.085 0.000 2.591 85 G HA2 -0.387 3.575 3.960 0.003 0.000 0.298 85 G HA3 -0.387 3.575 3.960 0.003 0.000 0.298 85 G C 0.681 175.471 174.900 -0.183 0.000 1.195 85 G CA 0.648 45.682 45.100 -0.109 0.000 0.989 85 G HN 1.373 nan 8.290 nan 0.000 0.551 86 S N 0.598 116.188 115.700 -0.182 0.000 2.556 86 S HA 0.418 4.889 4.470 0.003 0.000 0.216 86 S C 0.937 175.336 174.600 -0.334 0.000 0.970 86 S CA 0.649 58.714 58.200 -0.225 0.000 0.912 86 S CB 0.192 63.313 63.200 -0.132 0.000 0.790 86 S HN 0.739 nan 8.310 nan 0.000 0.504 87 R N 0.123 120.415 120.500 -0.346 0.000 2.732 87 R HA 0.546 4.888 4.340 0.003 0.000 0.278 87 R C -1.585 174.443 176.300 -0.453 0.000 0.976 87 R CA -0.645 55.268 56.100 -0.311 0.000 0.963 87 R CB 0.934 31.137 30.300 -0.161 0.000 1.150 87 R HN 0.231 nan 8.270 nan 0.000 0.478 88 F N 2.336 122.281 119.950 -0.009 0.000 2.388 88 F HA 0.336 4.865 4.527 0.002 0.000 0.358 88 F C 0.522 176.332 175.800 0.017 0.000 1.122 88 F CA -0.683 57.322 58.000 0.008 0.000 1.056 88 F CB 0.784 39.783 39.000 -0.002 0.000 1.155 88 F HN 0.113 nan 8.300 nan 0.000 0.461 89 L N 3.748 125.081 121.223 0.184 0.000 2.467 89 L HA 0.284 4.626 4.340 0.003 0.000 0.270 89 L C 0.038 176.963 176.870 0.092 0.000 1.205 89 L CA -0.305 54.591 54.840 0.094 0.000 0.828 89 L CB 0.519 42.614 42.059 0.061 0.000 1.101 89 L HN 0.542 nan 8.230 nan 0.000 0.479 90 K N 1.235 121.658 120.400 0.038 0.000 2.292 90 K HA 0.527 4.848 4.320 0.003 0.000 0.257 90 K C -1.403 175.200 176.600 0.006 0.000 0.940 90 K CA -0.507 55.810 56.287 0.049 0.000 0.811 90 K CB 2.050 34.605 32.500 0.092 0.000 1.120 90 K HN 0.508 nan 8.250 nan 0.000 0.428 91 C N 2.094 121.402 119.300 0.013 0.000 2.608 91 C HA 0.847 5.308 4.460 0.003 0.000 0.325 91 C C -0.316 174.667 174.990 -0.012 0.000 1.147 91 C CA -0.090 58.916 59.018 -0.020 0.000 1.359 91 C CB 0.509 28.213 27.740 -0.059 0.000 1.912 91 C HN 1.003 nan 8.230 nan 0.000 0.466 92 G N 3.232 112.047 108.800 0.024 0.000 2.695 92 G HA2 0.591 4.553 3.960 0.003 0.000 0.290 92 G HA3 0.591 4.553 3.960 0.003 0.000 0.290 92 G C -1.824 173.090 174.900 0.023 0.000 1.410 92 G CA -0.429 44.667 45.100 -0.006 0.000 0.844 92 G HN 0.654 nan 8.290 nan 0.000 0.478 93 Y N 0.686 121.058 120.300 0.120 0.000 2.511 93 Y HA 0.386 4.938 4.550 0.003 0.000 0.332 93 Y C 1.454 177.457 175.900 0.172 0.000 1.177 93 Y CA 0.294 58.476 58.100 0.137 0.000 1.422 93 Y CB 1.245 39.766 38.460 0.101 0.000 1.271 93 Y HN 0.415 nan 8.280 nan 0.000 0.550 94 S N 1.182 117.129 115.700 0.411 0.000 2.572 94 S HA 0.040 4.512 4.470 0.003 0.000 0.279 94 S C 1.206 175.955 174.600 0.249 0.000 1.341 94 S CA -0.170 58.253 58.200 0.372 0.000 1.043 94 S CB 0.377 63.825 63.200 0.414 0.000 0.887 94 S HN 0.791 nan 8.310 nan 0.000 0.516 95 S N 3.015 118.829 115.700 0.190 0.000 2.515 95 S HA 0.046 4.518 4.470 0.003 0.000 0.231 95 S C 0.277 174.920 174.600 0.071 0.000 0.987 95 S CA 0.067 58.334 58.200 0.110 0.000 0.936 95 S CB -0.629 62.622 63.200 0.085 0.000 0.766 95 S HN 0.723 nan 8.310 nan 0.000 0.528 96 N N 1.606 120.354 118.700 0.079 0.000 2.456 96 N HA 0.363 5.105 4.740 0.003 0.000 0.288 96 N C 0.868 176.412 175.510 0.057 0.000 1.059 96 N CA 0.154 53.228 53.050 0.040 0.000 0.946 96 N CB 1.651 40.136 38.487 -0.004 0.000 1.150 96 N HN 0.259 nan 8.380 nan 0.000 0.479 97 S N 0.315 116.035 115.700 0.034 0.000 2.489 97 S HA -0.061 4.411 4.470 0.003 0.000 0.228 97 S C 0.255 174.881 174.600 0.043 0.000 0.995 97 S CA 0.450 58.673 58.200 0.037 0.000 0.934 97 S CB -0.225 62.986 63.200 0.018 0.000 0.771 97 S HN 0.737 nan 8.310 nan 0.000 0.522 98 D N -0.724 119.693 120.400 0.029 0.000 2.570 98 D HA 0.244 4.886 4.640 0.003 0.000 0.244 98 D C 0.500 176.803 176.300 0.005 0.000 1.178 98 D CA -0.837 53.178 54.000 0.025 0.000 0.881 98 D CB 1.024 41.833 40.800 0.015 0.000 1.453 98 D HN 0.012 nan 8.370 nan 0.000 0.447 99 I N 1.387 121.961 120.570 0.005 0.000 2.567 99 I HA -0.236 3.936 4.170 0.003 0.000 0.257 99 I C 2.307 178.395 176.117 -0.050 0.000 1.184 99 I CA 1.727 63.017 61.300 -0.016 0.000 1.451 99 I CB -0.278 37.727 38.000 0.009 0.000 1.089 99 I HN 0.539 nan 8.210 nan 0.000 0.441 100 S N -0.462 115.220 115.700 -0.031 0.000 2.383 100 S HA -0.099 4.373 4.470 0.003 0.000 0.229 100 S C 2.014 176.586 174.600 -0.047 0.000 1.030 100 S CA 1.047 59.230 58.200 -0.029 0.000 1.002 100 S CB -1.225 61.966 63.200 -0.015 0.000 0.829 100 S HN 0.475 nan 8.310 nan 0.000 0.467 101 G N 0.980 109.742 108.800 -0.064 0.000 3.088 101 G HA2 0.275 4.237 3.960 0.003 0.000 0.217 101 G HA3 0.275 4.237 3.960 0.003 0.000 0.217 101 G C 1.246 176.073 174.900 -0.121 0.000 1.159 101 G CA 0.311 45.372 45.100 -0.065 0.000 0.760 101 G HN 0.661 nan 8.290 nan 0.000 0.550 102 V N 0.174 119.934 119.914 -0.256 0.000 2.626 102 V HA -0.162 3.959 4.120 0.003 0.000 0.252 102 V C 2.787 178.665 176.094 -0.359 0.000 1.067 102 V CA 2.339 64.282 62.300 -0.594 0.000 1.081 102 V CB -0.728 30.276 31.823 -1.365 0.000 0.686 102 V HN 0.372 nan 8.190 nan 0.000 0.468 103 S N 0.978 116.621 115.700 -0.094 0.000 2.399 103 S HA -0.137 4.335 4.470 0.003 0.000 0.231 103 S C 1.858 176.598 174.600 0.234 0.000 1.022 103 S CA 1.660 59.955 58.200 0.159 0.000 0.983 103 S CB -0.705 62.564 63.200 0.115 0.000 0.803 103 S HN 0.456 nan 8.310 nan 0.000 0.480 104 L N 2.307 123.595 121.223 0.109 0.000 1.994 104 L HA 0.036 4.378 4.340 0.003 0.000 0.208 104 L C 2.858 179.908 176.870 0.299 0.000 1.071 104 L CA 2.081 57.021 54.840 0.166 0.000 0.745 104 L CB -1.537 40.578 42.059 0.093 0.000 0.892 104 L HN 0.514 nan 8.230 nan 0.000 0.431 105 E N -0.907 119.405 120.200 0.186 0.000 2.049 105 E HA -0.329 4.023 4.350 0.003 0.000 0.198 105 E C 2.292 179.116 176.600 0.373 0.000 1.007 105 E CA 1.648 58.185 56.400 0.227 0.000 0.809 105 E CB -0.146 29.636 29.700 0.136 0.000 0.749 105 E HN 0.574 nan 8.360 nan 0.000 0.450 106 H N -0.683 118.531 119.070 0.239 0.000 2.423 106 H HA -0.060 4.498 4.556 0.003 0.000 0.297 106 H C 1.129 176.489 175.328 0.054 0.000 1.075 106 H CA 1.929 58.056 56.048 0.132 0.000 1.342 106 H CB -0.112 29.698 29.762 0.079 0.000 1.395 106 H HN 0.288 nan 8.280 nan 0.000 0.530 107 H N -1.722 117.381 119.070 0.055 0.000 2.547 107 H HA 0.083 4.641 4.556 0.003 0.000 0.274 107 H C 0.806 176.013 175.328 -0.201 0.000 1.024 107 H CA 0.538 56.534 56.048 -0.086 0.000 1.155 107 H CB 0.063 29.795 29.762 -0.050 0.000 1.344 107 H HN 0.516 nan 8.280 nan 0.000 0.598 108 H N -1.984 117.099 119.070 0.021 0.000 2.586 108 H HA 0.171 4.729 4.556 0.003 0.000 0.273 108 H C 0.219 175.419 175.328 -0.214 0.000 0.997 108 H CA 0.025 56.029 56.048 -0.073 0.000 1.177 108 H CB 0.396 30.112 29.762 -0.077 0.000 1.471 108 H HN 0.350 nan 8.280 nan 0.000 0.538 109 H N 0.000 118.980 119.070 -0.149 0.000 2.539 109 H HA 0.000 4.558 4.556 0.003 0.000 0.296 109 H CA 0.000 55.919 56.048 -0.215 0.000 1.023 109 H CB 0.000 29.564 29.762 -0.330 0.000 1.292 109 H HN 0.000 nan 8.280 nan 0.000 0.496