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 3gmq_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.196 176.117 0.131 0.000 1.063 1 I CA 0.000 61.331 61.300 0.052 0.000 1.566 1 I CB 0.000 38.020 38.000 0.032 0.000 1.214 2 Q N 3.049 122.949 119.800 0.166 0.000 2.340 2 Q HA 0.412 4.735 4.340 -0.027 0.000 0.249 2 Q C -1.306 174.828 176.000 0.224 0.000 0.957 2 Q CA -0.365 55.587 55.803 0.248 0.000 0.882 2 Q CB 1.107 29.964 28.738 0.198 0.000 1.235 2 Q HN 0.284 nan 8.270 nan 0.000 0.439 3 K N 1.421 121.998 120.400 0.295 0.000 2.443 3 K HA 0.334 4.638 4.320 -0.027 0.000 0.252 3 K C -1.003 175.713 176.600 0.193 0.000 0.933 3 K CA -0.514 55.899 56.287 0.210 0.000 0.792 3 K CB 2.072 34.691 32.500 0.198 0.000 1.185 3 K HN 0.467 nan 8.250 nan 0.000 0.425 4 T N 4.604 119.237 114.554 0.131 0.000 2.884 4 T HA 0.171 4.505 4.350 -0.027 0.000 0.298 4 T C -2.225 172.496 174.700 0.035 0.000 0.998 4 T CA -1.145 61.003 62.100 0.081 0.000 1.124 4 T CB 0.442 69.357 68.868 0.078 0.000 0.931 4 T HN 0.320 nan 8.240 nan 0.000 0.531 5 P HA 0.131 nan 4.420 nan 0.000 0.275 5 P C -0.669 176.640 177.300 0.015 0.000 1.227 5 P CA -0.444 62.649 63.100 -0.012 0.000 0.781 5 P CB 0.609 32.172 31.700 -0.228 0.000 0.906 6 Q N 2.499 122.329 119.800 0.049 0.000 2.230 6 Q HA 0.563 4.887 4.340 -0.027 0.000 0.253 6 Q C -1.186 174.830 176.000 0.027 0.000 0.919 6 Q CA -0.588 55.236 55.803 0.036 0.000 0.908 6 Q CB 0.649 29.409 28.738 0.036 0.000 1.245 6 Q HN 0.383 nan 8.270 nan 0.000 0.437 7 I N 3.201 123.798 120.570 0.044 0.000 2.534 7 I HA 0.295 4.449 4.170 -0.027 0.000 0.288 7 I C -1.047 175.143 176.117 0.120 0.000 1.077 7 I CA -0.582 60.756 61.300 0.064 0.000 1.051 7 I CB 2.182 40.201 38.000 0.032 0.000 1.234 7 I HN 0.642 nan 8.210 nan 0.000 0.425 8 Q N 5.322 125.244 119.800 0.203 0.000 2.347 8 Q HA 0.716 5.039 4.340 -0.027 0.000 0.271 8 Q C -1.420 174.811 176.000 0.386 0.000 1.064 8 Q CA -0.900 55.071 55.803 0.281 0.000 0.800 8 Q CB 3.627 32.530 28.738 0.276 0.000 1.304 8 Q HN 0.369 nan 8.270 nan 0.000 0.438 9 V N 3.010 123.147 119.914 0.371 0.000 2.487 9 V HA 0.662 4.765 4.120 -0.027 0.000 0.298 9 V C -1.209 175.135 176.094 0.417 0.000 1.028 9 V CA -0.780 61.678 62.300 0.262 0.000 0.860 9 V CB 0.541 32.478 31.823 0.190 0.000 0.991 9 V HN 0.759 nan 8.190 nan 0.000 0.427 10 Y N 1.205 121.534 120.300 0.049 0.000 2.641 10 Y HA 0.772 5.305 4.550 -0.028 0.000 0.333 10 Y C -0.501 175.364 175.900 -0.059 0.000 1.174 10 Y CA -1.231 56.933 58.100 0.107 0.000 1.057 10 Y CB 1.062 39.573 38.460 0.084 0.000 1.322 10 Y HN 0.345 nan 8.280 nan 0.000 0.457 11 S N 0.945 116.731 115.700 0.143 0.000 2.617 11 S HA 0.380 4.834 4.470 -0.027 0.000 0.283 11 S C 0.833 175.449 174.600 0.027 0.000 1.189 11 S CA -0.820 57.384 58.200 0.006 0.000 1.036 11 S CB 1.667 65.000 63.200 0.222 0.000 1.014 11 S HN 0.789 nan 8.310 nan 0.000 0.522 12 R N 1.170 121.619 120.500 -0.085 0.000 2.090 12 R HA 0.050 4.373 4.340 -0.027 0.000 0.228 12 R C 0.191 176.281 176.300 -0.350 0.000 1.110 12 R CA 1.608 57.568 56.100 -0.234 0.000 0.973 12 R CB -0.091 29.990 30.300 -0.366 0.000 0.869 12 R HN 0.678 nan 8.270 nan 0.000 0.440 13 H N -1.024 118.091 119.070 0.075 0.000 2.771 13 H HA 0.393 4.933 4.556 -0.027 0.000 0.367 13 H C -2.376 173.007 175.328 0.091 0.000 1.172 13 H CA -2.753 53.331 56.048 0.061 0.000 1.186 13 H CB 1.223 31.002 29.762 0.029 0.000 1.790 13 H HN -0.094 nan 8.280 nan 0.000 0.556 14 P HA -0.002 nan 4.420 nan 0.000 0.262 14 P C -2.424 174.980 177.300 0.174 0.000 1.182 14 P CA -0.694 62.504 63.100 0.163 0.000 0.761 14 P CB -0.205 31.563 31.700 0.114 0.000 0.795 15 P HA 0.210 nan 4.420 nan 0.000 0.287 15 P C -0.683 176.705 177.300 0.147 0.000 1.294 15 P CA 0.068 63.310 63.100 0.238 0.000 0.776 15 P CB 1.040 33.053 31.700 0.523 0.000 0.889 16 E N 2.468 122.708 120.200 0.066 0.000 2.234 16 E HA 0.261 4.595 4.350 -0.027 0.000 0.266 16 E C -0.337 176.274 176.600 0.018 0.000 0.877 16 E CA -0.988 55.438 56.400 0.043 0.000 0.758 16 E CB 1.275 30.986 29.700 0.018 0.000 1.170 16 E HN 0.361 nan 8.360 nan 0.000 0.415 17 N N 1.050 119.772 118.700 0.037 0.000 2.412 17 N HA 0.049 4.773 4.740 -0.027 0.000 0.254 17 N C 1.022 176.531 175.510 -0.002 0.000 1.232 17 N CA 1.363 54.432 53.050 0.033 0.000 0.880 17 N CB 1.008 39.525 38.487 0.049 0.000 1.076 17 N HN 0.919 nan 8.380 nan 0.000 0.458 18 G N 0.998 109.786 108.800 -0.019 0.000 2.199 18 G HA2 -0.309 3.635 3.960 -0.027 0.000 0.254 18 G HA3 -0.309 3.635 3.960 -0.027 0.000 0.254 18 G C 0.238 175.103 174.900 -0.058 0.000 0.982 18 G CA 0.530 45.613 45.100 -0.028 0.000 0.632 18 G HN 0.651 nan 8.290 nan 0.000 0.529 19 K N 1.542 121.891 120.400 -0.085 0.000 2.240 19 K HA 0.574 4.878 4.320 -0.027 0.000 0.271 19 K C -2.450 174.049 176.600 -0.168 0.000 1.018 19 K CA -2.226 54.000 56.287 -0.102 0.000 0.874 19 K CB 1.489 33.941 32.500 -0.080 0.000 1.098 19 K HN -0.015 nan 8.250 nan 0.000 0.458 20 P HA 0.061 nan 4.420 nan 0.000 0.266 20 P C -1.007 176.198 177.300 -0.158 0.000 1.195 20 P CA -0.086 62.919 63.100 -0.158 0.000 0.768 20 P CB 0.629 32.277 31.700 -0.086 0.000 0.838 21 N N 1.621 120.218 118.700 -0.171 0.000 3.344 21 N HA 0.483 5.207 4.740 -0.027 0.000 0.296 21 N C -1.722 173.917 175.510 0.215 0.000 1.571 21 N CA -0.508 52.541 53.050 -0.002 0.000 0.844 21 N CB 1.091 39.460 38.487 -0.197 0.000 1.718 21 N HN 0.107 nan 8.380 nan 0.000 0.589 22 I N 1.556 122.323 120.570 0.329 0.000 2.498 22 I HA 0.378 4.532 4.170 -0.027 0.000 0.290 22 I C -0.917 175.168 176.117 -0.053 0.000 1.032 22 I CA -0.789 60.623 61.300 0.185 0.000 1.073 22 I CB 2.234 40.279 38.000 0.076 0.000 1.251 22 I HN 0.331 nan 8.210 nan 0.000 0.426 23 L N 7.108 128.048 121.223 -0.472 0.000 2.317 23 L HA 0.575 4.899 4.340 -0.027 0.000 0.281 23 L C -0.796 175.724 176.870 -0.583 0.000 1.024 23 L CA -0.063 54.189 54.840 -0.980 0.000 0.810 23 L CB 1.171 42.121 42.059 -1.848 0.000 1.240 23 L HN 0.468 nan 8.230 nan 0.000 0.427 24 N N 2.975 121.281 118.700 -0.657 0.000 2.361 24 N HA 0.435 5.159 4.740 -0.027 0.000 0.302 24 N C -1.467 173.711 175.510 -0.554 0.000 1.074 24 N CA -0.311 52.364 53.050 -0.625 0.000 0.850 24 N CB 1.901 39.700 38.487 -1.148 0.000 1.228 24 N HN 0.643 nan 8.380 nan 0.000 0.491 25 c N 3.759 122.209 118.600 -0.251 0.000 2.344 25 c HA 0.459 5.013 4.570 -0.027 0.000 0.326 25 c C -1.153 173.024 174.090 0.145 0.000 1.201 25 c CA -0.726 55.567 56.329 -0.060 0.000 1.410 25 c CB -1.260 41.215 42.510 -0.058 0.000 2.070 25 c HN 0.656 nan 8.230 nan 0.000 0.445 26 Y N 5.581 125.953 120.300 0.121 0.000 2.331 26 Y HA 0.680 5.215 4.550 -0.026 0.000 0.338 26 Y C -0.583 175.428 175.900 0.185 0.000 0.976 26 Y CA -0.632 57.587 58.100 0.197 0.000 1.137 26 Y CB 1.402 40.058 38.460 0.327 0.000 1.172 26 Y HN 0.539 nan 8.280 nan 0.000 0.478 27 V N 6.447 126.369 119.914 0.014 0.000 2.448 27 V HA 0.614 4.718 4.120 -0.027 0.000 0.295 27 V C -0.191 175.942 176.094 0.065 0.000 1.025 27 V CA -0.383 61.921 62.300 0.007 0.000 0.859 27 V CB 1.443 33.266 31.823 0.000 0.000 0.988 27 V HN 0.897 nan 8.190 nan 0.000 0.431 28 T N 0.863 115.450 114.554 0.054 0.000 2.865 28 T HA 0.618 4.952 4.350 -0.027 0.000 0.294 28 T C -0.203 174.604 174.700 0.178 0.000 1.119 28 T CA -0.578 61.537 62.100 0.025 0.000 1.007 28 T CB 1.964 70.673 68.868 -0.264 0.000 1.225 28 T HN 0.580 nan 8.240 nan 0.000 0.515 29 Q N -0.690 119.145 119.800 0.058 0.000 2.465 29 Q HA -0.148 4.176 4.340 -0.027 0.000 0.248 29 Q C -0.733 175.341 176.000 0.123 0.000 0.819 29 Q CA 0.892 56.733 55.803 0.064 0.000 1.219 29 Q CB -2.212 26.563 28.738 0.063 0.000 1.472 29 Q HN 0.749 nan 8.270 nan 0.000 0.630 30 F N -1.214 118.781 119.950 0.076 0.000 2.470 30 F HA 0.831 5.336 4.527 -0.036 0.000 0.329 30 F C -0.108 175.860 175.800 0.280 0.000 1.072 30 F CA -1.162 56.841 58.000 0.005 0.000 0.989 30 F CB 1.170 39.954 39.000 -0.360 0.000 1.193 30 F HN 0.062 nan 8.300 nan 0.000 0.481 31 H N 1.285 120.578 119.070 0.373 0.000 3.123 31 H HA 0.454 4.996 4.556 -0.023 0.000 0.346 31 H C -3.124 172.479 175.328 0.458 0.000 1.138 31 H CA -1.678 54.619 56.048 0.416 0.000 1.273 31 H CB 2.667 32.603 29.762 0.289 0.000 1.926 31 H HN 0.464 nan 8.280 nan 0.000 0.524 32 P HA 0.165 nan 4.420 nan 0.000 0.279 32 P C -2.305 174.917 177.300 -0.131 0.000 1.282 32 P CA -1.458 61.343 63.100 -0.500 0.000 0.788 32 P CB 0.609 32.103 31.700 -0.343 0.000 1.139 33 P HA -0.018 nan 4.420 nan 0.000 0.235 33 P C 0.365 177.633 177.300 -0.054 0.000 1.177 33 P CA 0.900 63.624 63.100 -0.626 0.000 0.785 33 P CB -0.336 30.535 31.700 -1.383 0.000 0.885 34 H N 0.928 119.920 119.070 -0.129 0.000 3.046 34 H HA 0.381 4.928 4.556 -0.015 0.000 0.303 34 H C -0.261 175.053 175.328 -0.023 0.000 1.002 34 H CA 0.464 56.462 56.048 -0.083 0.000 1.460 34 H CB -0.402 29.287 29.762 -0.122 0.000 1.493 34 H HN -0.029 nan 8.280 nan 0.000 0.559 35 I N 3.771 123.987 120.570 -0.589 0.000 3.004 35 I HA 0.290 4.444 4.170 -0.027 0.000 0.305 35 I C -1.398 174.454 176.117 -0.443 0.000 1.312 35 I CA -0.809 60.221 61.300 -0.450 0.000 0.992 35 I CB 2.020 39.751 38.000 -0.449 0.000 1.282 35 I HN 0.630 nan 8.210 nan 0.000 0.449 36 E N 5.556 125.572 120.200 -0.307 0.000 2.210 36 E HA 0.648 4.982 4.350 -0.027 0.000 0.266 36 E C -1.401 175.100 176.600 -0.165 0.000 0.883 36 E CA -0.248 56.026 56.400 -0.210 0.000 0.761 36 E CB 2.530 32.137 29.700 -0.155 0.000 1.156 36 E HN 0.363 nan 8.360 nan 0.000 0.412 37 I N 2.426 122.916 120.570 -0.133 0.000 2.499 37 I HA 0.301 4.454 4.170 -0.027 0.000 0.288 37 I C -0.563 175.503 176.117 -0.086 0.000 1.048 37 I CA -0.647 60.585 61.300 -0.113 0.000 1.062 37 I CB 1.687 39.623 38.000 -0.106 0.000 1.238 37 I HN 0.285 nan 8.210 nan 0.000 0.426 38 Q N 6.135 125.887 119.800 -0.081 0.000 2.377 38 Q HA 0.665 4.989 4.340 -0.027 0.000 0.271 38 Q C -1.207 174.747 176.000 -0.076 0.000 1.077 38 Q CA -0.935 54.826 55.803 -0.071 0.000 0.820 38 Q CB 3.466 32.166 28.738 -0.062 0.000 1.347 38 Q HN 0.544 nan 8.270 nan 0.000 0.444 39 M N 2.664 122.221 119.600 -0.071 0.000 2.404 39 M HA 0.514 4.978 4.480 -0.027 0.000 0.338 39 M C -0.958 175.317 176.300 -0.042 0.000 1.150 39 M CA -0.518 54.740 55.300 -0.071 0.000 1.016 39 M CB 1.295 33.842 32.600 -0.089 0.000 1.672 39 M HN 0.317 nan 8.290 nan 0.000 0.448 40 L N 2.313 123.513 121.223 -0.039 0.000 2.346 40 L HA 0.622 4.946 4.340 -0.027 0.000 0.274 40 L C -0.464 176.397 176.870 -0.015 0.000 1.007 40 L CA -0.821 53.997 54.840 -0.036 0.000 0.818 40 L CB 1.895 43.908 42.059 -0.078 0.000 1.284 40 L HN 0.633 nan 8.230 nan 0.000 0.424 41 K N 3.072 123.436 120.400 -0.060 0.000 2.394 41 K HA 0.286 4.590 4.320 -0.027 0.000 0.260 41 K C -0.386 176.117 176.600 -0.163 0.000 0.967 41 K CA -0.504 55.643 56.287 -0.234 0.000 0.855 41 K CB 0.744 33.161 32.500 -0.139 0.000 1.101 41 K HN 0.653 nan 8.250 nan 0.000 0.433 42 N N 3.371 121.966 118.700 -0.175 0.000 2.716 42 N HA -0.234 4.490 4.740 -0.027 0.000 0.250 42 N C 0.552 176.063 175.510 0.001 0.000 1.033 42 N CA 1.515 54.534 53.050 -0.052 0.000 0.727 42 N CB -1.232 37.221 38.487 -0.057 0.000 0.950 42 N HN 1.120 nan 8.380 nan 0.000 0.541 43 G N -1.881 106.933 108.800 0.024 0.000 2.205 43 G HA2 -0.342 3.602 3.960 -0.027 0.000 0.261 43 G HA3 -0.342 3.602 3.960 -0.027 0.000 0.261 43 G C -0.011 174.891 174.900 0.004 0.000 0.980 43 G CA 0.810 45.932 45.100 0.037 0.000 0.632 43 G HN 0.400 nan 8.290 nan 0.000 0.533 44 K N 0.581 120.974 120.400 -0.012 0.000 2.164 44 K HA 0.421 4.725 4.320 -0.027 0.000 0.258 44 K C 0.265 176.855 176.600 -0.016 0.000 0.951 44 K CA -0.908 55.372 56.287 -0.012 0.000 0.844 44 K CB 1.794 34.288 32.500 -0.009 0.000 1.099 44 K HN 0.289 nan 8.250 nan 0.000 0.435 45 K N 3.162 123.553 120.400 -0.016 0.000 2.447 45 K HA 0.067 4.371 4.320 -0.027 0.000 0.281 45 K C -0.206 176.387 176.600 -0.011 0.000 1.031 45 K CA -0.030 56.246 56.287 -0.019 0.000 1.019 45 K CB 0.197 32.685 32.500 -0.020 0.000 0.918 45 K HN 0.487 nan 8.250 nan 0.000 0.476 46 I N 8.365 128.929 120.570 -0.009 0.000 2.416 46 I HA 0.062 4.216 4.170 -0.027 0.000 0.288 46 I C -0.975 175.133 176.117 -0.014 0.000 1.051 46 I CA -1.742 59.559 61.300 0.002 0.000 1.375 46 I CB 1.290 39.300 38.000 0.017 0.000 1.407 46 I HN 0.694 nan 8.210 nan 0.000 0.516 47 P HA -0.100 nan 4.420 nan 0.000 0.215 47 P C 0.789 178.071 177.300 -0.030 0.000 1.157 47 P CA 1.086 64.176 63.100 -0.017 0.000 0.856 47 P CB 0.275 31.969 31.700 -0.009 0.000 0.786 48 K N 0.201 120.581 120.400 -0.033 0.000 2.596 48 K HA 0.195 4.499 4.320 -0.027 0.000 0.211 48 K C -0.248 176.296 176.600 -0.093 0.000 1.046 48 K CA -0.468 55.788 56.287 -0.050 0.000 1.202 48 K CB -1.095 31.381 32.500 -0.039 0.000 0.925 48 K HN -0.036 nan 8.250 nan 0.000 0.486 49 V N 1.922 121.777 119.914 -0.100 0.000 2.599 49 V HA -0.025 4.078 4.120 -0.027 0.000 0.300 49 V C 0.715 176.696 176.094 -0.188 0.000 1.034 49 V CA 0.100 62.307 62.300 -0.156 0.000 1.115 49 V CB 0.606 32.358 31.823 -0.119 0.000 0.934 49 V HN 0.248 nan 8.190 nan 0.000 0.485 50 E N 4.686 124.681 120.200 -0.341 0.000 2.204 50 E HA 0.528 4.861 4.350 -0.027 0.000 0.276 50 E C -0.607 175.910 176.600 -0.138 0.000 0.974 50 E CA -0.497 55.742 56.400 -0.268 0.000 0.815 50 E CB 1.821 31.275 29.700 -0.409 0.000 1.119 50 E HN 0.493 nan 8.360 nan 0.000 0.393 51 M N 0.950 120.541 119.600 -0.015 0.000 2.528 51 M HA 0.284 4.748 4.480 -0.027 0.000 0.321 51 M C 0.443 176.804 176.300 0.102 0.000 1.153 51 M CA -0.902 54.431 55.300 0.056 0.000 0.951 51 M CB 1.595 34.219 32.600 0.040 0.000 1.705 51 M HN 0.408 nan 8.290 nan 0.000 0.451 52 S N 0.375 116.159 115.700 0.140 0.000 2.634 52 S HA 0.284 4.738 4.470 -0.027 0.000 0.261 52 S C -0.249 174.414 174.600 0.106 0.000 1.271 52 S CA -0.696 57.583 58.200 0.131 0.000 0.985 52 S CB 0.608 63.910 63.200 0.169 0.000 0.968 52 S HN 0.597 nan 8.310 nan 0.000 0.568 53 D N 0.936 121.387 120.400 0.086 0.000 2.414 53 D HA 0.110 4.734 4.640 -0.027 0.000 0.242 53 D C 0.180 176.520 176.300 0.065 0.000 1.129 53 D CA 0.236 54.276 54.000 0.066 0.000 0.885 53 D CB 0.389 41.217 40.800 0.046 0.000 1.198 53 D HN 0.583 nan 8.370 nan 0.000 0.437 54 M N 1.417 121.060 119.600 0.072 0.000 2.248 54 M HA 0.090 4.554 4.480 -0.027 0.000 0.337 54 M C 0.275 176.571 176.300 -0.007 0.000 1.121 54 M CA 0.739 56.083 55.300 0.073 0.000 1.155 54 M CB 0.601 33.284 32.600 0.139 0.000 1.514 54 M HN 0.325 nan 8.290 nan 0.000 0.452 55 S N 2.379 117.949 115.700 -0.216 0.000 2.752 55 S HA 0.854 5.308 4.470 -0.027 0.000 0.284 55 S C -1.689 172.585 174.600 -0.543 0.000 1.189 55 S CA -0.795 57.153 58.200 -0.419 0.000 0.835 55 S CB 1.227 64.044 63.200 -0.638 0.000 1.192 55 S HN 0.631 nan 8.310 nan 0.000 0.506 56 F N -0.430 119.187 119.950 -0.554 0.000 2.662 56 F HA 0.873 5.385 4.527 -0.024 0.000 0.312 56 F C -0.311 175.420 175.800 -0.114 0.000 1.113 56 F CA -0.840 56.862 58.000 -0.495 0.000 0.951 56 F CB 0.934 39.471 39.000 -0.771 0.000 1.344 56 F HN 0.401 nan 8.300 nan 0.000 0.462 57 S N 0.505 116.344 115.700 0.231 0.000 2.713 57 S HA 0.296 4.750 4.470 -0.027 0.000 0.277 57 S C 0.975 175.536 174.600 -0.064 0.000 1.168 57 S CA -0.714 57.554 58.200 0.114 0.000 0.994 57 S CB 1.446 64.699 63.200 0.089 0.000 1.054 57 S HN 0.809 nan 8.310 nan 0.000 0.555 58 K N 1.108 121.416 120.400 -0.153 0.000 2.113 58 K HA -0.191 4.113 4.320 -0.027 0.000 0.208 58 K C 1.076 177.426 176.600 -0.417 0.000 1.047 58 K CA 1.901 58.015 56.287 -0.289 0.000 0.928 58 K CB -0.179 32.219 32.500 -0.170 0.000 0.716 58 K HN 0.678 nan 8.250 nan 0.000 0.446 59 D N -2.045 118.230 120.400 -0.209 0.000 2.319 59 D HA -0.115 4.509 4.640 -0.027 0.000 0.230 59 D C -0.210 176.105 176.300 0.026 0.000 1.094 59 D CA 0.133 54.083 54.000 -0.083 0.000 0.856 59 D CB -0.399 40.405 40.800 0.005 0.000 0.915 59 D HN 0.472 nan 8.370 nan 0.000 0.517 60 W N 0.023 121.296 121.300 -0.045 0.000 1.446 60 W HA -0.292 4.352 4.660 -0.027 0.000 0.238 60 W C 0.559 176.831 176.519 -0.411 0.000 0.976 60 W CA 0.645 57.828 57.345 -0.269 0.000 0.404 60 W CB -2.374 26.888 29.460 -0.330 0.000 1.980 60 W HN 0.204 nan 8.180 nan 0.000 1.274 61 S N 0.834 116.504 115.700 -0.051 0.000 2.576 61 S HA 0.536 4.990 4.470 -0.027 0.000 0.276 61 S C -0.109 174.336 174.600 -0.258 0.000 1.339 61 S CA -0.561 57.578 58.200 -0.101 0.000 1.039 61 S CB 0.813 64.012 63.200 -0.002 0.000 0.902 61 S HN 0.065 nan 8.310 nan 0.000 0.516 62 F N 1.504 121.251 119.950 -0.338 0.000 2.378 62 F HA 0.576 5.091 4.527 -0.020 0.000 0.319 62 F C 0.285 175.704 175.800 -0.634 0.000 1.155 62 F CA -0.315 57.336 58.000 -0.582 0.000 1.157 62 F CB 0.760 39.159 39.000 -1.001 0.000 1.252 62 F HN 0.785 nan 8.300 nan 0.000 0.550 63 Y N 0.041 120.266 120.300 -0.124 0.000 2.624 63 Y HA 0.775 5.313 4.550 -0.020 0.000 0.334 63 Y C -1.742 174.306 175.900 0.246 0.000 1.155 63 Y CA -1.867 56.254 58.100 0.034 0.000 1.046 63 Y CB 1.251 39.678 38.460 -0.055 0.000 1.316 63 Y HN 0.608 nan 8.280 nan 0.000 0.457 64 I N 2.637 123.512 120.570 0.509 0.000 2.841 64 I HA 0.565 4.718 4.170 -0.027 0.000 0.298 64 I C -2.247 174.138 176.117 0.447 0.000 1.304 64 I CA -1.150 60.400 61.300 0.417 0.000 1.019 64 I CB 2.224 40.418 38.000 0.324 0.000 1.282 64 I HN 0.825 nan 8.210 nan 0.000 0.432 65 L N 7.081 128.546 121.223 0.403 0.000 2.341 65 L HA 0.913 5.237 4.340 -0.027 0.000 0.278 65 L C -0.727 176.271 176.870 0.212 0.000 1.005 65 L CA 0.008 55.063 54.840 0.360 0.000 0.818 65 L CB 1.454 43.691 42.059 0.297 0.000 1.259 65 L HN 0.658 nan 8.230 nan 0.000 0.418 66 A N 4.161 127.066 122.820 0.141 0.000 2.337 66 A HA 0.886 5.190 4.320 -0.027 0.000 0.331 66 A C -1.225 176.395 177.584 0.060 0.000 1.137 66 A CA -0.375 51.701 52.037 0.065 0.000 0.807 66 A CB 0.847 19.843 19.000 -0.007 0.000 1.250 66 A HN 0.971 nan 8.150 nan 0.000 0.468 67 H N -0.800 118.212 119.070 -0.097 0.000 3.064 67 H HA 0.788 5.327 4.556 -0.028 0.000 0.352 67 H C -1.777 173.475 175.328 -0.127 0.000 1.260 67 H CA -0.163 55.790 56.048 -0.158 0.000 1.160 67 H CB 1.363 31.033 29.762 -0.153 0.000 1.879 67 H HN 0.717 nan 8.280 nan 0.000 0.544 68 T N 0.635 115.089 114.554 -0.168 0.000 2.894 68 T HA 0.246 4.580 4.350 -0.027 0.000 0.309 68 T C -1.127 173.553 174.700 -0.033 0.000 1.208 68 T CA -0.669 61.336 62.100 -0.158 0.000 1.016 68 T CB 1.679 70.458 68.868 -0.147 0.000 1.192 68 T HN 0.666 nan 8.240 nan 0.000 0.491 69 E N 2.156 122.372 120.200 0.027 0.000 2.392 69 E HA 0.475 4.809 4.350 -0.027 0.000 0.264 69 E C -0.674 176.027 176.600 0.168 0.000 1.024 69 E CA -0.029 56.431 56.400 0.101 0.000 0.903 69 E CB 0.444 30.180 29.700 0.061 0.000 0.963 69 E HN 0.444 nan 8.360 nan 0.000 0.432 70 F N -1.496 118.361 119.950 -0.155 0.000 2.693 70 F HA 0.434 4.946 4.527 -0.026 0.000 0.309 70 F C -1.370 174.322 175.800 -0.180 0.000 1.129 70 F CA -1.185 56.687 58.000 -0.214 0.000 0.948 70 F CB 1.153 39.817 39.000 -0.560 0.000 1.315 70 F HN 0.086 nan 8.300 nan 0.000 0.447 71 T N 3.695 118.016 114.554 -0.388 0.000 2.833 71 T HA 0.524 4.858 4.350 -0.027 0.000 0.297 71 T C -2.915 171.575 174.700 -0.350 0.000 1.015 71 T CA -1.237 60.599 62.100 -0.440 0.000 0.963 71 T CB 1.409 70.193 68.868 -0.139 0.000 0.955 71 T HN 0.350 nan 8.240 nan 0.000 0.449 72 P HA 0.300 nan 4.420 nan 0.000 0.271 72 P C -0.017 177.345 177.300 0.103 0.000 1.216 72 P CA -0.150 62.934 63.100 -0.026 0.000 0.771 72 P CB 0.602 32.349 31.700 0.079 0.000 0.864 73 T N -2.044 112.648 114.554 0.231 0.000 2.804 73 T HA 0.261 4.595 4.350 -0.027 0.000 0.290 73 T C 1.079 175.872 174.700 0.156 0.000 1.099 73 T CA -0.703 61.486 62.100 0.148 0.000 1.011 73 T CB 1.081 70.019 68.868 0.118 0.000 1.291 73 T HN 0.335 nan 8.240 nan 0.000 0.523 74 E N 0.501 120.760 120.200 0.098 0.000 2.333 74 E HA -0.099 4.235 4.350 -0.027 0.000 0.198 74 E C 1.329 177.975 176.600 0.076 0.000 1.007 74 E CA 1.741 58.187 56.400 0.077 0.000 0.845 74 E CB -0.712 29.017 29.700 0.049 0.000 0.766 74 E HN 0.882 nan 8.360 nan 0.000 0.507 75 T N -2.525 112.081 114.554 0.087 0.000 3.111 75 T HA 0.156 4.490 4.350 -0.027 0.000 0.284 75 T C -0.064 174.677 174.700 0.070 0.000 0.983 75 T CA -0.629 61.511 62.100 0.065 0.000 0.900 75 T CB 0.357 69.251 68.868 0.043 0.000 1.132 75 T HN -0.142 nan 8.240 nan 0.000 0.531 76 D N 3.155 123.626 120.400 0.118 0.000 2.192 76 D HA 0.413 5.037 4.640 -0.027 0.000 0.246 76 D C 0.027 176.379 176.300 0.087 0.000 1.042 76 D CA -0.043 53.987 54.000 0.050 0.000 0.847 76 D CB 2.182 43.005 40.800 0.038 0.000 1.186 76 D HN 0.433 nan 8.370 nan 0.000 0.461 77 T N -0.592 113.944 114.554 -0.029 0.000 2.902 77 T HA 0.605 4.939 4.350 -0.027 0.000 0.283 77 T C -0.683 173.950 174.700 -0.112 0.000 1.009 77 T CA -0.476 61.699 62.100 0.125 0.000 1.051 77 T CB 0.851 69.840 68.868 0.200 0.000 0.999 77 T HN 0.210 nan 8.240 nan 0.000 0.474 78 Y N 0.200 120.743 120.300 0.404 0.000 2.536 78 Y HA 0.754 5.287 4.550 -0.028 0.000 0.347 78 Y C 0.293 176.268 175.900 0.126 0.000 1.000 78 Y CA -0.883 57.348 58.100 0.219 0.000 1.051 78 Y CB 2.454 40.980 38.460 0.110 0.000 1.259 78 Y HN 1.201 nan 8.280 nan 0.000 0.468 79 A N 0.467 123.315 122.820 0.046 0.000 2.610 79 A HA 0.703 5.007 4.320 -0.027 0.000 0.291 79 A C -1.946 175.538 177.584 -0.166 0.000 1.086 79 A CA -0.740 51.158 52.037 -0.232 0.000 0.677 79 A CB 1.244 19.718 19.000 -0.878 0.000 1.278 79 A HN 0.826 nan 8.150 nan 0.000 0.414 80 c N 0.663 119.160 118.600 -0.173 0.000 2.396 80 c HA 0.849 5.402 4.570 -0.027 0.000 0.321 80 c C -0.136 173.879 174.090 -0.125 0.000 1.233 80 c CA -0.405 55.852 56.329 -0.119 0.000 1.440 80 c CB 0.424 42.892 42.510 -0.071 0.000 2.110 80 c HN 0.919 nan 8.230 nan 0.000 0.473 81 R N 4.476 124.909 120.500 -0.111 0.000 2.494 81 R HA 0.820 5.144 4.340 -0.027 0.000 0.305 81 R C -1.707 174.541 176.300 -0.086 0.000 0.959 81 R CA -0.349 55.694 56.100 -0.095 0.000 0.864 81 R CB 1.563 31.811 30.300 -0.087 0.000 1.159 81 R HN 0.616 nan 8.270 nan 0.000 0.446 82 V N 4.532 124.397 119.914 -0.081 0.000 2.604 82 V HA 0.429 4.533 4.120 -0.027 0.000 0.305 82 V C -0.585 175.464 176.094 -0.075 0.000 1.043 82 V CA -0.840 61.397 62.300 -0.104 0.000 0.888 82 V CB 2.051 33.792 31.823 -0.136 0.000 0.995 82 V HN 0.727 nan 8.190 nan 0.000 0.429 83 K N 4.034 124.383 120.400 -0.085 0.000 2.244 83 K HA 0.597 4.901 4.320 -0.027 0.000 0.260 83 K C -1.118 175.460 176.600 -0.037 0.000 0.951 83 K CA -0.701 55.555 56.287 -0.051 0.000 0.826 83 K CB 1.668 34.133 32.500 -0.057 0.000 1.108 83 K HN 0.799 nan 8.250 nan 0.000 0.433 84 H N 0.577 119.584 119.070 -0.104 0.000 3.085 84 H HA 0.177 4.717 4.556 -0.026 0.000 0.356 84 H C -0.191 175.122 175.328 -0.025 0.000 1.178 84 H CA -0.146 55.841 56.048 -0.101 0.000 1.214 84 H CB 2.171 31.849 29.762 -0.140 0.000 1.881 84 H HN 0.679 nan 8.280 nan 0.000 0.538 85 A N 2.630 125.107 122.820 -0.572 0.000 2.125 85 A HA -0.150 4.154 4.320 -0.027 0.000 0.219 85 A C 1.954 179.483 177.584 -0.091 0.000 1.156 85 A CA 1.790 53.675 52.037 -0.254 0.000 0.671 85 A CB -0.525 18.335 19.000 -0.233 0.000 0.794 85 A HN 0.644 nan 8.150 nan 0.000 0.459 86 S N -1.445 114.287 115.700 0.053 0.000 2.561 86 S HA 0.287 4.741 4.470 -0.027 0.000 0.225 86 S C 0.562 175.243 174.600 0.135 0.000 0.977 86 S CA 0.110 58.427 58.200 0.195 0.000 0.926 86 S CB -0.344 63.090 63.200 0.391 0.000 0.769 86 S HN 0.468 nan 8.310 nan 0.000 0.533 87 M N 0.302 119.963 119.600 0.103 0.000 2.464 87 M HA 0.607 5.071 4.480 -0.027 0.000 0.308 87 M C 0.921 177.243 176.300 0.037 0.000 1.127 87 M CA -0.454 54.886 55.300 0.067 0.000 0.913 87 M CB 2.115 34.755 32.600 0.067 0.000 1.689 87 M HN 0.062 nan 8.290 nan 0.000 0.445 88 A N 1.231 124.069 122.820 0.030 0.000 1.930 88 A HA 0.034 4.338 4.320 -0.027 0.000 0.217 88 A C 0.586 178.179 177.584 0.015 0.000 1.175 88 A CA 1.278 53.326 52.037 0.019 0.000 0.627 88 A CB 0.044 19.055 19.000 0.018 0.000 0.815 88 A HN 0.763 nan 8.150 nan 0.000 0.443 89 E N -0.565 119.646 120.200 0.019 0.000 2.277 89 E HA 0.456 4.790 4.350 -0.027 0.000 0.266 89 E C -2.895 173.713 176.600 0.013 0.000 0.901 89 E CA -2.544 53.865 56.400 0.015 0.000 0.782 89 E CB 0.496 30.207 29.700 0.018 0.000 1.228 89 E HN 0.007 nan 8.360 nan 0.000 0.424 90 P HA 0.033 nan 4.420 nan 0.000 0.266 90 P C -0.505 176.796 177.300 0.002 0.000 1.195 90 P CA 0.174 63.272 63.100 -0.004 0.000 0.768 90 P CB 0.520 32.213 31.700 -0.012 0.000 0.838 91 K N 1.706 122.103 120.400 -0.006 0.000 2.206 91 K HA 0.507 4.811 4.320 -0.027 0.000 0.264 91 K C -1.007 175.584 176.600 -0.016 0.000 0.967 91 K CA -0.387 55.901 56.287 0.002 0.000 0.844 91 K CB 0.818 33.320 32.500 0.003 0.000 1.099 91 K HN 0.326 nan 8.250 nan 0.000 0.441 92 T N 2.651 117.204 114.554 -0.003 0.000 2.841 92 T HA 0.375 4.709 4.350 -0.027 0.000 0.283 92 T C -1.212 173.474 174.700 -0.023 0.000 1.000 92 T CA -0.632 61.436 62.100 -0.053 0.000 0.977 92 T CB 1.579 70.406 68.868 -0.069 0.000 0.979 92 T HN 0.308 nan 8.240 nan 0.000 0.446 93 V N 3.681 123.552 119.914 -0.073 0.000 2.444 93 V HA 0.406 4.510 4.120 -0.027 0.000 0.294 93 V C -1.109 174.950 176.094 -0.057 0.000 1.022 93 V CA -0.957 61.353 62.300 0.017 0.000 0.850 93 V CB 1.098 32.956 31.823 0.058 0.000 0.992 93 V HN 0.808 nan 8.190 nan 0.000 0.426 94 Y N 2.542 122.908 120.300 0.109 0.000 2.299 94 Y HA 0.288 4.823 4.550 -0.026 0.000 0.326 94 Y C 0.174 176.210 175.900 0.227 0.000 1.164 94 Y CA -0.052 58.141 58.100 0.155 0.000 1.234 94 Y CB 0.827 39.356 38.460 0.114 0.000 1.219 94 Y HN 0.763 nan 8.280 nan 0.000 0.497 95 W N 5.330 126.745 121.300 0.191 0.000 2.223 95 W HA 0.063 4.707 4.660 -0.027 0.000 0.334 95 W C 0.765 177.404 176.519 0.200 0.000 1.334 95 W CA -0.882 56.560 57.345 0.162 0.000 1.246 95 W CB 0.531 30.076 29.460 0.141 0.000 1.184 95 W HN 0.660 nan 8.180 nan 0.000 0.563 96 D N 4.293 124.524 120.400 -0.282 0.000 2.328 96 D HA -0.046 4.577 4.640 -0.027 0.000 0.221 96 D C 0.794 176.704 176.300 -0.650 0.000 1.072 96 D CA 0.197 54.002 54.000 -0.325 0.000 0.850 96 D CB 0.086 40.800 40.800 -0.144 0.000 0.922 96 D HN 0.500 nan 8.370 nan 0.000 0.516 97 R N -0.964 118.594 120.500 -1.570 0.000 3.728 97 R HA -0.129 4.195 4.340 -0.027 0.000 0.478 97 R C -0.289 175.510 176.300 -0.836 0.000 0.932 97 R CA 1.315 56.438 56.100 -1.629 0.000 1.317 97 R CB -2.141 27.782 30.300 -0.628 0.000 1.987 97 R HN 0.332 nan 8.270 nan 0.000 0.509 98 D N -0.543 119.533 120.400 -0.540 0.000 2.753 98 D HA 0.243 4.867 4.640 -0.027 0.000 0.291 98 D C 1.228 177.592 176.300 0.106 0.000 1.075 98 D CA 0.198 54.128 54.000 -0.116 0.000 0.946 98 D CB 0.004 40.746 40.800 -0.097 0.000 1.376 98 D HN 0.027 nan 8.370 nan 0.000 0.482 99 M N 0.000 119.689 119.600 0.149 0.000 2.572 99 M HA 0.000 4.464 4.480 -0.027 0.000 0.227 99 M CA 0.000 55.501 55.300 0.335 0.000 0.988 99 M CB 0.000 32.800 32.600 0.333 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411