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 3g1j_1_B DATA FIRST_RESID 3 DATA SEQUENCE RDYLQSEYGV LKAGQCYKVV RSFRDYRNIN YERGDVXRFL GSNFVPYESG DATA SEQUENCE LSLFFDKNGS ERQIXLCVRP EFQXEIAHHL DSYFCKL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.067 176.300 -0.389 0.000 0.893 3 R CA 0.000 55.874 56.100 -0.376 0.000 0.921 3 R CB 0.000 30.011 30.300 -0.482 0.000 0.687 4 D N 0.417 120.731 120.400 -0.143 0.000 2.219 4 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 4 D C 1.669 177.933 176.300 -0.061 0.000 0.970 4 D CA 1.316 55.275 54.000 -0.069 0.000 0.851 4 D CB 0.201 41.012 40.800 0.019 0.000 0.943 4 D HN 0.558 nan 8.370 nan 0.000 0.488 5 Y N -0.800 119.467 120.300 -0.056 0.000 2.561 5 Y HA 0.255 4.805 4.550 -0.000 0.000 0.291 5 Y C 0.494 176.372 175.900 -0.036 0.000 1.141 5 Y CA -0.215 57.859 58.100 -0.044 0.000 1.303 5 Y CB -0.474 37.950 38.460 -0.059 0.000 1.015 5 Y HN -0.182 nan 8.280 nan 0.000 0.547 6 L N 1.893 122.735 121.223 -0.634 0.000 2.379 6 L HA 0.256 4.596 4.340 -0.000 0.000 0.269 6 L C 0.208 176.979 176.870 -0.165 0.000 1.084 6 L CA -0.813 53.794 54.840 -0.389 0.000 0.802 6 L CB 1.235 42.960 42.059 -0.557 0.000 1.175 6 L HN 0.149 nan 8.230 nan 0.000 0.448 7 Q N 0.453 120.234 119.800 -0.032 0.000 2.296 7 Q HA 0.035 4.375 4.340 -0.000 0.000 0.262 7 Q C 0.897 176.916 176.000 0.031 0.000 0.981 7 Q CA -0.148 55.674 55.803 0.031 0.000 0.905 7 Q CB 1.134 29.944 28.738 0.120 0.000 1.186 7 Q HN 0.785 nan 8.270 nan 0.000 0.399 8 S N 2.767 118.478 115.700 0.018 0.000 2.461 8 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 8 S C 0.085 174.782 174.600 0.162 0.000 1.005 8 S CA 0.385 58.602 58.200 0.029 0.000 0.942 8 S CB 0.247 63.447 63.200 0.000 0.000 0.776 8 S HN 0.673 nan 8.310 nan 0.000 0.514 9 E N -0.376 119.913 120.200 0.148 0.000 2.238 9 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 9 E C -2.066 174.620 176.600 0.144 0.000 0.887 9 E CA -0.707 55.776 56.400 0.139 0.000 0.769 9 E CB 2.052 31.774 29.700 0.037 0.000 1.187 9 E HN 0.432 nan 8.360 nan 0.000 0.416 10 Y N 1.427 121.676 120.300 -0.086 0.000 2.317 10 Y HA 0.344 4.894 4.550 -0.000 0.000 0.329 10 Y C 0.360 176.120 175.900 -0.234 0.000 1.101 10 Y CA 0.387 58.400 58.100 -0.146 0.000 1.228 10 Y CB 0.811 39.201 38.460 -0.117 0.000 1.123 10 Y HN 0.851 nan 8.280 nan 0.000 0.457 11 G N 2.516 111.168 108.800 -0.247 0.000 2.591 11 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.298 11 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.298 11 G C 0.821 175.659 174.900 -0.102 0.000 1.195 11 G CA 0.488 45.498 45.100 -0.149 0.000 0.989 11 G HN 1.205 nan 8.290 nan 0.000 0.551 12 V N 1.701 121.567 119.914 -0.080 0.000 2.809 12 V HA 0.262 4.382 4.120 -0.000 0.000 0.256 12 V C 1.493 177.516 176.094 -0.118 0.000 1.080 12 V CA 1.791 64.067 62.300 -0.039 0.000 1.102 12 V CB -0.553 31.290 31.823 0.033 0.000 0.705 12 V HN 0.463 nan 8.190 nan 0.000 0.475 13 L N 1.920 122.895 121.223 -0.414 0.000 2.360 13 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 13 L C -0.064 176.579 176.870 -0.377 0.000 1.121 13 L CA 0.141 54.461 54.840 -0.868 0.000 0.845 13 L CB 0.528 41.537 42.059 -1.750 0.000 1.143 13 L HN 0.090 nan 8.230 nan 0.000 0.452 14 K N 3.502 123.950 120.400 0.081 0.000 2.426 14 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 14 K C -0.548 176.324 176.600 0.453 0.000 0.936 14 K CA -0.389 56.062 56.287 0.273 0.000 0.801 14 K CB 1.781 34.408 32.500 0.212 0.000 1.139 14 K HN 0.551 nan 8.250 nan 0.000 0.424 15 A N 2.679 125.724 122.820 0.375 0.000 2.565 15 A HA 0.407 4.727 4.320 -0.000 0.000 0.237 15 A C 1.290 178.944 177.584 0.115 0.000 1.053 15 A CA 1.238 53.367 52.037 0.152 0.000 0.755 15 A CB -0.909 18.076 19.000 -0.025 0.000 0.980 15 A HN 1.450 nan 8.150 nan 0.000 0.506 16 G N 0.795 109.643 108.800 0.081 0.000 2.253 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.251 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.251 16 G C 0.249 175.208 174.900 0.098 0.000 0.998 16 G CA 0.449 45.589 45.100 0.068 0.000 0.621 16 G HN 0.889 nan 8.290 nan 0.000 0.524 17 Q N -0.000 119.897 119.800 0.163 0.000 2.230 17 Q HA 0.553 4.892 4.340 -0.000 0.000 0.248 17 Q C 0.164 176.207 176.000 0.072 0.000 0.915 17 Q CA -0.231 55.610 55.803 0.063 0.000 0.900 17 Q CB 1.659 30.392 28.738 -0.007 0.000 1.229 17 Q HN 0.374 nan 8.270 nan 0.000 0.439 18 C N 2.481 121.734 119.300 -0.079 0.000 2.388 18 C HA 0.547 5.006 4.460 -0.000 0.000 0.362 18 C C -0.364 174.502 174.990 -0.206 0.000 1.266 18 C CA -0.503 58.528 59.018 0.022 0.000 2.028 18 C CB -0.732 27.039 27.740 0.050 0.000 2.440 18 C HN 0.612 nan 8.230 nan 0.000 0.547 19 Y N 0.910 121.365 120.300 0.258 0.000 2.499 19 Y HA 0.519 5.069 4.550 -0.000 0.000 0.347 19 Y C 0.138 176.193 175.900 0.259 0.000 0.987 19 Y CA -0.771 57.495 58.100 0.278 0.000 1.044 19 Y CB 1.290 39.980 38.460 0.383 0.000 1.245 19 Y HN 0.550 nan 8.280 nan 0.000 0.461 20 K N 1.719 122.333 120.400 0.357 0.000 2.182 20 K HA 0.620 4.940 4.320 -0.000 0.000 0.262 20 K C -1.425 175.306 176.600 0.218 0.000 0.957 20 K CA -0.625 55.802 56.287 0.233 0.000 0.842 20 K CB 1.314 33.897 32.500 0.139 0.000 1.099 20 K HN 0.547 nan 8.250 nan 0.000 0.438 21 V N 5.143 125.125 119.914 0.115 0.000 2.521 21 V HA -0.010 4.109 4.120 -0.000 0.000 0.286 21 V C 1.040 177.128 176.094 -0.010 0.000 1.034 21 V CA 0.009 62.286 62.300 -0.037 0.000 1.045 21 V CB 0.990 32.786 31.823 -0.046 0.000 0.974 21 V HN 0.764 nan 8.190 nan 0.000 0.480 22 V N 2.658 122.546 119.914 -0.044 0.000 3.528 22 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 22 V C 0.610 176.665 176.094 -0.065 0.000 1.404 22 V CA 0.050 62.331 62.300 -0.032 0.000 1.065 22 V CB -0.103 31.710 31.823 -0.016 0.000 0.904 22 V HN 0.754 nan 8.190 nan 0.000 0.435 23 R N 0.860 121.326 120.500 -0.058 0.000 2.502 23 R HA 0.537 4.876 4.340 -0.000 0.000 0.298 23 R C -0.629 175.793 176.300 0.203 0.000 1.018 23 R CA -0.120 55.966 56.100 -0.023 0.000 0.899 23 R CB 1.816 31.937 30.300 -0.299 0.000 1.181 23 R HN 0.355 nan 8.270 nan 0.000 0.444 24 S N 4.412 120.192 115.700 0.134 0.000 2.552 24 S HA 0.232 4.702 4.470 -0.000 0.000 0.289 24 S C -0.449 174.323 174.600 0.287 0.000 1.304 24 S CA 0.147 58.423 58.200 0.128 0.000 1.063 24 S CB 0.035 63.258 63.200 0.038 0.000 0.848 24 S HN 0.449 nan 8.310 nan 0.000 0.499 25 F N -0.191 119.831 119.950 0.121 0.000 2.686 25 F HA 0.693 5.220 4.527 -0.000 0.000 0.311 25 F C -0.805 175.082 175.800 0.146 0.000 1.128 25 F CA -1.425 56.648 58.000 0.122 0.000 0.946 25 F CB 1.132 40.170 39.000 0.062 0.000 1.336 25 F HN 0.176 nan 8.300 nan 0.000 0.457 26 R N 2.106 122.776 120.500 0.283 0.000 2.407 26 R HA 0.312 4.652 4.340 -0.000 0.000 0.303 26 R C -0.859 175.671 176.300 0.384 0.000 0.981 26 R CA -0.566 55.653 56.100 0.198 0.000 0.905 26 R CB 1.659 32.044 30.300 0.140 0.000 1.099 26 R HN 0.948 nan 8.270 nan 0.000 0.459 27 D N 0.500 121.117 120.400 0.363 0.000 2.511 27 D HA -0.061 4.579 4.640 -0.000 0.000 0.276 27 D C 0.924 177.374 176.300 0.250 0.000 1.220 27 D CA -0.430 53.792 54.000 0.370 0.000 1.077 27 D CB 0.131 41.189 40.800 0.431 0.000 1.126 27 D HN 0.514 nan 8.370 nan 0.000 0.583 28 Y N -0.305 120.040 120.300 0.075 0.000 2.333 28 Y HA -0.009 4.541 4.550 -0.000 0.000 0.290 28 Y C 1.729 177.613 175.900 -0.026 0.000 1.144 28 Y CA 1.176 59.254 58.100 -0.038 0.000 1.228 28 Y CB 0.312 38.680 38.460 -0.154 0.000 0.985 28 Y HN 0.170 nan 8.280 nan 0.000 0.542 29 R N 0.665 121.196 120.500 0.051 0.000 2.426 29 R HA 0.108 4.448 4.340 -0.000 0.000 0.263 29 R C -0.135 176.146 176.300 -0.031 0.000 0.961 29 R CA 0.685 56.770 56.100 -0.024 0.000 1.086 29 R CB -0.601 29.726 30.300 0.045 0.000 1.186 29 R HN 0.540 nan 8.270 nan 0.000 0.537 30 N N 0.027 118.716 118.700 -0.018 0.000 2.828 30 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 30 N C -0.535 174.946 175.510 -0.048 0.000 1.044 30 N CA 0.450 53.487 53.050 -0.021 0.000 0.851 30 N CB -0.694 37.766 38.487 -0.045 0.000 1.136 30 N HN 0.120 nan 8.380 nan 0.000 0.572 31 I N 1.594 122.134 120.570 -0.051 0.000 2.533 31 I HA 0.027 4.196 4.170 -0.000 0.000 0.284 31 I C 0.876 176.779 176.117 -0.356 0.000 1.109 31 I CA 0.153 61.323 61.300 -0.217 0.000 1.412 31 I CB 0.245 38.090 38.000 -0.259 0.000 1.396 31 I HN 0.208 nan 8.210 nan 0.000 0.543 32 N N 6.662 125.111 118.700 -0.418 0.000 2.422 32 N HA 0.143 4.883 4.740 -0.000 0.000 0.264 32 N C -1.563 173.540 175.510 -0.679 0.000 1.063 32 N CA -0.328 52.484 53.050 -0.397 0.000 0.959 32 N CB 0.610 38.957 38.487 -0.234 0.000 1.087 32 N HN 0.306 nan 8.380 nan 0.000 0.483 33 Y N 1.954 121.936 120.300 -0.531 0.000 2.369 33 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 33 Y C 0.370 176.033 175.900 -0.394 0.000 0.961 33 Y CA -0.816 56.950 58.100 -0.555 0.000 1.186 33 Y CB 0.916 38.793 38.460 -0.972 0.000 1.139 33 Y HN 0.323 nan 8.280 nan 0.000 0.494 34 E N 2.894 123.020 120.200 -0.122 0.000 2.301 34 E HA 0.147 4.497 4.350 -0.000 0.000 0.275 34 E C -0.095 176.490 176.600 -0.026 0.000 1.030 34 E CA -0.771 55.588 56.400 -0.069 0.000 0.852 34 E CB 0.989 30.653 29.700 -0.060 0.000 1.060 34 E HN 0.591 nan 8.360 nan 0.000 0.401 35 R N 0.605 121.099 120.500 -0.009 0.000 2.504 35 R HA 0.051 4.391 4.340 -0.000 0.000 0.291 35 R C 0.921 177.225 176.300 0.007 0.000 0.974 35 R CA 1.477 57.578 56.100 0.002 0.000 1.077 35 R CB -0.201 30.100 30.300 0.001 0.000 0.926 35 R HN 0.764 nan 8.270 nan 0.000 0.407 36 G N 2.911 111.724 108.800 0.020 0.000 2.238 36 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 36 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 36 G C -0.449 174.477 174.900 0.043 0.000 0.996 36 G CA 0.019 45.136 45.100 0.029 0.000 0.632 36 G HN 0.663 nan 8.290 nan 0.000 0.503 37 D N 0.928 121.354 120.400 0.044 0.000 2.425 37 D HA 0.498 5.138 4.640 -0.000 0.000 0.247 37 D C 0.753 177.115 176.300 0.103 0.000 1.147 37 D CA 0.336 54.374 54.000 0.063 0.000 0.879 37 D CB 1.706 42.544 40.800 0.063 0.000 1.179 37 D HN 0.259 nan 8.370 nan 0.000 0.456 41 F N 5.710 125.758 119.950 0.164 0.000 2.495 41 F HA 0.244 4.771 4.527 -0.000 0.000 0.365 41 F C 0.276 175.941 175.800 -0.225 0.000 1.090 41 F CA 0.044 57.808 58.000 -0.393 0.000 1.235 41 F CB 0.779 39.537 39.000 -0.404 0.000 1.119 41 F HN 0.569 nan 8.300 nan 0.000 0.562 42 L N 4.188 124.801 121.223 -1.017 0.000 2.500 42 L HA 0.477 4.816 4.340 -0.000 0.000 0.219 42 L C 0.962 177.289 176.870 -0.905 0.000 1.057 42 L CA 0.394 54.820 54.840 -0.690 0.000 0.854 42 L CB -0.352 41.474 42.059 -0.388 0.000 1.078 42 L HN 0.849 nan 8.230 nan 0.000 0.480 43 G N -0.132 107.713 108.800 -1.590 0.000 2.361 43 G HA2 0.198 4.158 3.960 -0.000 0.000 0.305 43 G HA3 0.198 4.158 3.960 -0.000 0.000 0.305 43 G C -1.288 173.373 174.900 -0.400 0.000 1.367 43 G CA -0.141 44.413 45.100 -0.910 0.000 0.951 43 G HN 0.083 nan 8.290 nan 0.000 0.615 44 S N -0.845 114.871 115.700 0.026 0.000 2.634 44 S HA 0.866 5.336 4.470 -0.000 0.000 0.296 44 S C -0.656 174.073 174.600 0.216 0.000 1.104 44 S CA -0.707 57.596 58.200 0.171 0.000 0.920 44 S CB 2.503 65.819 63.200 0.192 0.000 1.111 44 S HN 1.446 nan 8.310 nan 0.000 0.493 45 N N -0.453 118.393 118.700 0.242 0.000 2.264 45 N HA 0.615 5.355 4.740 -0.000 0.000 0.288 45 N C -2.234 173.427 175.510 0.251 0.000 1.094 45 N CA -0.595 52.612 53.050 0.262 0.000 0.817 45 N CB 1.638 40.321 38.487 0.327 0.000 1.604 45 N HN 0.640 nan 8.380 nan 0.000 0.473 46 F N 3.468 123.471 119.950 0.089 0.000 2.467 46 F HA 0.608 5.134 4.527 -0.000 0.000 0.336 46 F C -1.158 174.677 175.800 0.060 0.000 1.123 46 F CA -0.731 57.306 58.000 0.061 0.000 0.964 46 F CB 1.307 40.364 39.000 0.094 0.000 1.136 46 F HN 0.204 nan 8.300 nan 0.000 0.447 47 V N 9.559 129.117 119.914 -0.593 0.000 2.294 47 V HA 0.236 4.355 4.120 -0.000 0.000 0.272 47 V C -1.840 173.805 176.094 -0.748 0.000 1.027 47 V CA -1.325 60.703 62.300 -0.453 0.000 0.823 47 V CB 1.122 32.797 31.823 -0.247 0.000 1.030 47 V HN 0.678 nan 8.190 nan 0.000 0.457 48 P HA -0.170 nan 4.420 nan 0.000 0.215 48 P C 1.442 178.656 177.300 -0.144 0.000 1.153 48 P CA 1.187 64.106 63.100 -0.303 0.000 0.853 48 P CB 0.157 31.887 31.700 0.049 0.000 0.788 49 Y N 0.877 121.076 120.300 -0.167 0.000 2.274 49 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 49 Y C 1.703 177.532 175.900 -0.118 0.000 1.145 49 Y CA 1.621 59.661 58.100 -0.100 0.000 1.203 49 Y CB -0.241 38.175 38.460 -0.075 0.000 0.984 49 Y HN 0.044 nan 8.280 nan 0.000 0.533 50 E N -1.240 118.917 120.200 -0.071 0.000 2.481 50 E HA 0.084 4.433 4.350 -0.000 0.000 0.198 50 E C 0.501 176.970 176.600 -0.217 0.000 1.027 50 E CA 0.592 56.912 56.400 -0.133 0.000 0.900 50 E CB 0.377 29.998 29.700 -0.131 0.000 0.993 50 E HN 0.138 nan 8.360 nan 0.000 0.482 51 S N 0.576 116.115 115.700 -0.268 0.000 3.581 51 S HA -0.166 4.304 4.470 -0.000 0.000 0.354 51 S C 0.387 174.867 174.600 -0.200 0.000 1.059 51 S CA 0.448 58.550 58.200 -0.163 0.000 1.060 51 S CB -1.332 61.891 63.200 0.039 0.000 0.908 51 S HN 0.545 nan 8.310 nan 0.000 0.475 52 G N 0.651 109.193 108.800 -0.431 0.000 2.404 52 G HA2 0.528 4.488 3.960 -0.000 0.000 0.316 52 G HA3 0.528 4.488 3.960 -0.000 0.000 0.316 52 G C -0.567 174.236 174.900 -0.161 0.000 1.074 52 G CA -0.525 44.397 45.100 -0.296 0.000 0.989 52 G HN 0.395 nan 8.290 nan 0.000 0.430 53 L N 2.972 124.207 121.223 0.019 0.000 2.255 53 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 53 L C 0.110 176.924 176.870 -0.094 0.000 1.046 53 L CA -0.222 54.677 54.840 0.100 0.000 0.816 53 L CB 1.390 43.500 42.059 0.085 0.000 1.197 53 L HN 0.248 nan 8.230 nan 0.000 0.427 54 S N 6.368 121.986 115.700 -0.138 0.000 2.438 54 S HA 0.562 5.032 4.470 -0.000 0.000 0.293 54 S C -0.327 174.018 174.600 -0.425 0.000 1.141 54 S CA -0.460 57.518 58.200 -0.370 0.000 1.080 54 S CB 0.546 63.407 63.200 -0.564 0.000 0.978 54 S HN 0.518 nan 8.310 nan 0.000 0.479 55 L N 4.404 125.419 121.223 -0.346 0.000 2.262 55 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 55 L C -1.014 175.746 176.870 -0.183 0.000 1.035 55 L CA -0.469 54.288 54.840 -0.139 0.000 0.820 55 L CB 0.264 42.372 42.059 0.082 0.000 1.204 55 L HN 0.535 nan 8.230 nan 0.000 0.424 56 F N 3.166 123.034 119.950 -0.137 0.000 2.411 56 F HA 0.484 5.011 4.527 -0.000 0.000 0.350 56 F C 0.058 175.659 175.800 -0.331 0.000 1.114 56 F CA -0.070 57.849 58.000 -0.135 0.000 1.135 56 F CB 0.706 39.588 39.000 -0.197 0.000 1.120 56 F HN 0.176 nan 8.300 nan 0.000 0.495 57 F N 0.931 120.971 119.950 0.150 0.000 2.593 57 F HA 0.286 4.813 4.527 -0.000 0.000 0.320 57 F C -0.174 175.707 175.800 0.135 0.000 1.060 57 F CA -1.110 56.973 58.000 0.138 0.000 0.940 57 F CB 1.520 40.630 39.000 0.183 0.000 1.268 57 F HN 0.325 nan 8.300 nan 0.000 0.475 58 D N 2.201 122.790 120.400 0.314 0.000 2.233 58 D HA 0.183 4.823 4.640 -0.000 0.000 0.240 58 D C -1.245 175.200 176.300 0.241 0.000 1.074 58 D CA -0.307 53.827 54.000 0.223 0.000 0.838 58 D CB 1.396 42.281 40.800 0.142 0.000 1.124 58 D HN 0.501 nan 8.370 nan 0.000 0.475 59 K N 3.480 123.998 120.400 0.197 0.000 2.450 59 K HA 0.169 4.489 4.320 -0.000 0.000 0.257 59 K C -0.351 176.317 176.600 0.114 0.000 0.953 59 K CA -0.523 55.861 56.287 0.161 0.000 0.844 59 K CB 0.524 33.119 32.500 0.158 0.000 1.103 59 K HN 0.400 nan 8.250 nan 0.000 0.429 60 N N 3.060 121.819 118.700 0.098 0.000 2.716 60 N HA -0.229 4.510 4.740 -0.000 0.000 0.250 60 N C 0.470 176.020 175.510 0.067 0.000 1.033 60 N CA 1.494 54.588 53.050 0.073 0.000 0.727 60 N CB -1.002 37.521 38.487 0.060 0.000 0.950 60 N HN 1.120 nan 8.380 nan 0.000 0.541 61 G N -1.730 107.114 108.800 0.073 0.000 2.195 61 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 61 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 61 G C -0.010 174.929 174.900 0.065 0.000 0.984 61 G CA 0.684 45.821 45.100 0.062 0.000 0.633 61 G HN 1.382 nan 8.290 nan 0.000 0.525 62 S N -0.436 115.313 115.700 0.081 0.000 2.500 62 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 62 S C -0.439 174.232 174.600 0.119 0.000 1.092 62 S CA -0.149 58.103 58.200 0.086 0.000 1.030 62 S CB 2.633 65.879 63.200 0.077 0.000 1.031 62 S HN 0.517 nan 8.310 nan 0.000 0.483 63 E N 1.961 122.233 120.200 0.120 0.000 2.324 63 E HA 0.166 4.515 4.350 -0.000 0.000 0.271 63 E C -0.529 176.198 176.600 0.212 0.000 1.028 63 E CA -0.425 56.075 56.400 0.166 0.000 0.890 63 E CB 0.450 30.231 29.700 0.135 0.000 1.004 63 E HN 0.424 nan 8.360 nan 0.000 0.431 64 R N 3.334 123.999 120.500 0.275 0.000 2.589 64 R HA 0.192 4.532 4.340 -0.000 0.000 0.293 64 R C -0.625 175.859 176.300 0.305 0.000 0.963 64 R CA -0.636 55.632 56.100 0.280 0.000 0.905 64 R CB 1.575 32.052 30.300 0.296 0.000 1.144 64 R HN 0.625 nan 8.270 nan 0.000 0.459 65 Q N 4.015 123.945 119.800 0.216 0.000 2.398 65 Q HA 0.341 4.681 4.340 -0.000 0.000 0.251 65 Q C -0.346 175.675 176.000 0.035 0.000 0.999 65 Q CA -0.289 55.514 55.803 0.000 0.000 0.874 65 Q CB 0.622 29.369 28.738 0.016 0.000 1.215 65 Q HN 0.543 nan 8.270 nan 0.000 0.470 69 C N 4.129 123.349 119.300 -0.132 0.000 2.442 69 C HA 0.419 4.879 4.460 -0.000 0.000 0.362 69 C C 1.074 176.076 174.990 0.020 0.000 1.242 69 C CA -0.167 58.724 59.018 -0.213 0.000 1.741 69 C CB 0.174 27.570 27.740 -0.573 0.000 2.378 69 C HN 0.504 nan 8.230 nan 0.000 0.549 70 V N 8.672 128.618 119.914 0.052 0.000 2.055 70 V HA 0.290 4.410 4.120 -0.000 0.000 0.248 70 V C 0.611 176.740 176.094 0.058 0.000 1.476 70 V CA 0.563 62.901 62.300 0.063 0.000 1.417 70 V CB -1.454 30.453 31.823 0.140 0.000 1.465 70 V HN 0.839 nan 8.190 nan 0.000 0.502 71 R N 2.714 123.266 120.500 0.088 0.000 2.740 71 R HA 0.395 4.735 4.340 -0.000 0.000 0.273 71 R C -2.180 174.145 176.300 0.041 0.000 0.998 71 R CA -1.740 54.410 56.100 0.084 0.000 0.900 71 R CB 1.902 32.305 30.300 0.172 0.000 1.223 71 R HN 0.022 nan 8.270 nan 0.000 0.466 72 P HA -0.226 nan 4.420 nan 0.000 0.218 72 P C 0.797 178.042 177.300 -0.091 0.000 1.148 72 P CA 1.179 64.252 63.100 -0.044 0.000 0.822 72 P CB 0.304 31.981 31.700 -0.038 0.000 0.784 73 E N -1.968 118.117 120.200 -0.191 0.000 2.204 73 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 73 E C 0.686 176.968 176.600 -0.531 0.000 0.990 73 E CA 0.948 57.079 56.400 -0.448 0.000 0.821 73 E CB -0.103 29.146 29.700 -0.752 0.000 0.750 73 E HN 0.147 nan 8.360 nan 0.000 0.477 74 F N -0.565 119.417 119.950 0.054 0.000 2.229 74 F HA 0.323 4.850 4.527 -0.000 0.000 0.199 74 F C 0.753 176.578 175.800 0.042 0.000 1.184 74 F CA -0.517 57.535 58.000 0.088 0.000 1.216 74 F CB -0.355 38.745 39.000 0.167 0.000 1.633 74 F HN -0.196 nan 8.300 nan 0.000 0.431 78 I N 1.920 122.407 120.570 -0.139 0.000 2.163 78 I HA -0.078 4.092 4.170 -0.000 0.000 0.240 78 I C 2.514 178.520 176.117 -0.184 0.000 1.081 78 I CA 1.516 62.512 61.300 -0.506 0.000 1.353 78 I CB -0.428 37.044 38.000 -0.880 0.000 1.054 78 I HN 0.315 nan 8.210 nan 0.000 0.407 79 A N -0.150 122.602 122.820 -0.114 0.000 1.940 79 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 79 A C 2.053 179.754 177.584 0.195 0.000 1.176 79 A CA 1.695 53.741 52.037 0.015 0.000 0.631 79 A CB -1.145 17.871 19.000 0.026 0.000 0.814 79 A HN 0.549 nan 8.150 nan 0.000 0.446 80 H N -2.496 116.542 119.070 -0.052 0.000 2.539 80 H HA 0.093 4.649 4.556 -0.000 0.000 0.267 80 H C -0.233 174.785 175.328 -0.516 0.000 0.982 80 H CA 0.273 56.169 56.048 -0.253 0.000 1.146 80 H CB 0.249 29.824 29.762 -0.311 0.000 1.382 80 H HN 0.599 nan 8.280 nan 0.000 0.577 81 H N 0.196 119.386 119.070 0.201 0.000 2.947 81 H HA 0.076 4.632 4.556 -0.000 0.000 0.222 81 H C 0.876 176.357 175.328 0.253 0.000 1.414 81 H CA -0.031 56.131 56.048 0.191 0.000 1.224 81 H CB 0.382 30.269 29.762 0.208 0.000 2.100 81 H HN 0.235 nan 8.280 nan 0.000 0.524 82 L N 0.666 122.042 121.223 0.255 0.000 2.191 82 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 82 L C 2.097 179.157 176.870 0.316 0.000 1.103 82 L CA 1.418 56.433 54.840 0.292 0.000 0.769 82 L CB -0.032 42.118 42.059 0.151 0.000 0.908 82 L HN 0.357 nan 8.230 nan 0.000 0.438 83 D N -1.759 118.766 120.400 0.208 0.000 2.371 83 D HA -0.109 4.531 4.640 -0.000 0.000 0.221 83 D C 1.745 178.102 176.300 0.094 0.000 0.986 83 D CA 0.594 54.690 54.000 0.161 0.000 0.899 83 D CB -0.108 40.760 40.800 0.113 0.000 0.902 83 D HN 0.110 nan 8.370 nan 0.000 0.530 84 S N -0.924 114.814 115.700 0.063 0.000 2.527 84 S HA 0.030 4.500 4.470 -0.000 0.000 0.222 84 S C 0.706 175.023 174.600 -0.472 0.000 0.985 84 S CA 0.159 58.229 58.200 -0.216 0.000 0.921 84 S CB -0.187 62.806 63.200 -0.345 0.000 0.772 84 S HN 0.396 nan 8.310 nan 0.000 0.529 85 Y N -1.185 119.078 120.300 -0.062 0.000 2.526 85 Y HA 0.443 4.992 4.550 -0.000 0.000 0.265 85 Y C -0.046 175.579 175.900 -0.458 0.000 1.092 85 Y CA -0.499 57.434 58.100 -0.278 0.000 1.277 85 Y CB 0.601 38.768 38.460 -0.490 0.000 1.228 85 Y HN 0.066 nan 8.280 nan 0.000 0.507 86 F N -0.397 119.646 119.950 0.154 0.000 2.529 86 F HA 0.518 5.045 4.527 -0.000 0.000 0.320 86 F C -0.635 175.283 175.800 0.197 0.000 1.118 86 F CA -1.555 56.538 58.000 0.155 0.000 0.915 86 F CB 1.517 40.538 39.000 0.036 0.000 1.161 86 F HN -0.253 nan 8.300 nan 0.000 0.445 87 C N 4.679 124.233 119.300 0.423 0.000 2.408 87 C HA 0.476 4.936 4.460 -0.000 0.000 0.321 87 C C -0.058 175.134 174.990 0.336 0.000 1.245 87 C CA -1.108 58.105 59.018 0.324 0.000 1.523 87 C CB 0.667 28.507 27.740 0.168 0.000 2.178 87 C HN 0.901 nan 8.230 nan 0.000 0.488 88 K N 4.031 124.561 120.400 0.216 0.000 2.491 88 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 88 K C -0.526 176.023 176.600 -0.086 0.000 1.026 88 K CA 0.532 56.737 56.287 -0.137 0.000 1.070 88 K CB 0.090 32.528 32.500 -0.105 0.000 0.887 88 K HN 0.675 nan 8.250 nan 0.000 0.481 89 L N 0.000 121.132 121.223 -0.152 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 89 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 89 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502