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 1i4k_1_L DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.297 177.300 -0.005 0.000 0.000 3 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 3 P CB 0.000 31.696 31.700 -0.007 0.000 0.000 4 R N 2.066 122.564 120.500 -0.002 0.000 2.546 4 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 4 R C -1.571 174.721 176.300 -0.013 0.000 1.086 4 R CA -1.568 54.530 56.100 -0.003 0.000 1.160 4 R CB 0.142 30.445 30.300 0.004 0.000 1.138 4 R HN 0.158 nan 8.270 nan 0.000 0.567 5 P HA -0.164 nan 4.420 nan 0.000 0.214 5 P C 0.954 178.218 177.300 -0.059 0.000 1.163 5 P CA 1.124 64.207 63.100 -0.029 0.000 0.889 5 P CB 0.143 31.835 31.700 -0.015 0.000 0.790 6 L N -0.682 120.516 121.223 -0.042 0.000 2.275 6 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 6 L C 1.766 178.599 176.870 -0.063 0.000 1.119 6 L CA 1.745 56.543 54.840 -0.070 0.000 0.790 6 L CB -1.288 40.816 42.059 0.076 0.000 0.919 6 L HN -0.017 nan 8.230 nan 0.000 0.443 7 D N -1.014 119.377 120.400 -0.015 0.000 2.137 7 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 7 D C 2.259 178.542 176.300 -0.028 0.000 0.970 7 D CA 0.981 54.987 54.000 0.010 0.000 0.837 7 D CB 0.187 40.996 40.800 0.016 0.000 0.981 7 D HN 0.146 nan 8.370 nan 0.000 0.475 8 V N 1.592 121.475 119.914 -0.051 0.000 2.688 8 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 8 V C 2.503 178.542 176.094 -0.091 0.000 1.084 8 V CA 1.030 63.297 62.300 -0.055 0.000 1.103 8 V CB -0.405 31.388 31.823 -0.050 0.000 0.688 8 V HN 0.203 nan 8.190 nan 0.000 0.480 9 L N -0.105 121.006 121.223 -0.185 0.000 2.162 9 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 9 L C 2.539 179.297 176.870 -0.188 0.000 1.086 9 L CA 1.212 55.867 54.840 -0.308 0.000 0.778 9 L CB -0.717 40.898 42.059 -0.740 0.000 0.928 9 L HN 0.371 nan 8.230 nan 0.000 0.446 10 N N 1.929 120.588 118.700 -0.068 0.000 2.149 10 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 10 N C 1.786 177.344 175.510 0.080 0.000 1.019 10 N CA 1.464 54.607 53.050 0.154 0.000 0.857 10 N CB 0.061 38.657 38.487 0.181 0.000 0.997 10 N HN 0.428 nan 8.380 nan 0.000 0.426 11 R N -0.749 119.769 120.500 0.029 0.000 2.313 11 R HA 0.216 4.556 4.340 -0.000 0.000 0.199 11 R C 1.004 177.313 176.300 0.015 0.000 0.958 11 R CA 0.472 56.585 56.100 0.022 0.000 1.047 11 R CB 0.031 30.337 30.300 0.010 0.000 0.955 11 R HN -0.021 nan 8.270 nan 0.000 0.481 12 S N 0.633 116.339 115.700 0.010 0.000 2.523 12 S HA 0.250 4.720 4.470 -0.000 0.000 0.217 12 S C 0.479 175.096 174.600 0.029 0.000 0.996 12 S CA -0.551 57.654 58.200 0.009 0.000 0.921 12 S CB 0.210 63.404 63.200 -0.011 0.000 0.829 12 S HN 0.171 nan 8.310 nan 0.000 0.495 13 L N 2.504 123.758 121.223 0.052 0.000 2.615 13 L HA 0.014 4.354 4.340 -0.000 0.000 0.284 13 L C 0.449 177.345 176.870 0.044 0.000 1.237 13 L CA 0.356 55.237 54.840 0.068 0.000 0.905 13 L CB -0.059 42.055 42.059 0.092 0.000 1.149 13 L HN 0.263 nan 8.230 nan 0.000 0.499 14 K N 1.027 121.451 120.400 0.040 0.000 3.125 14 K HA -0.154 4.166 4.320 -0.000 0.000 0.268 14 K C -0.727 175.889 176.600 0.026 0.000 1.078 14 K CA 0.405 56.710 56.287 0.030 0.000 0.775 14 K CB -1.077 31.439 32.500 0.026 0.000 1.253 14 K HN 0.606 nan 8.250 nan 0.000 0.486 15 S N 0.173 115.890 115.700 0.027 0.000 2.546 15 S HA 0.384 4.854 4.470 -0.000 0.000 0.272 15 S C -2.642 171.974 174.600 0.027 0.000 1.140 15 S CA -1.230 56.985 58.200 0.024 0.000 0.920 15 S CB 2.246 65.458 63.200 0.021 0.000 1.083 15 S HN 0.007 nan 8.310 nan 0.000 0.476 16 P HA 0.203 nan 4.420 nan 0.000 0.266 16 P C -0.548 176.774 177.300 0.037 0.000 1.195 16 P CA -0.058 63.063 63.100 0.034 0.000 0.768 16 P CB 0.439 32.158 31.700 0.032 0.000 0.838 17 V N 0.552 120.494 119.914 0.047 0.000 3.206 17 V HA 0.613 4.733 4.120 -0.000 0.000 0.305 17 V C -0.664 175.475 176.094 0.074 0.000 1.257 17 V CA -1.170 61.164 62.300 0.056 0.000 1.057 17 V CB 2.144 33.995 31.823 0.046 0.000 1.075 17 V HN 0.311 nan 8.190 nan 0.000 0.443 18 I N 1.590 122.217 120.570 0.096 0.000 2.382 18 I HA 0.534 4.704 4.170 -0.000 0.000 0.286 18 I C -0.854 175.322 176.117 0.098 0.000 1.002 18 I CA -0.888 60.477 61.300 0.108 0.000 1.135 18 I CB 1.974 40.059 38.000 0.141 0.000 1.288 18 I HN 0.449 nan 8.210 nan 0.000 0.448 19 V N 6.284 126.232 119.914 0.056 0.000 2.311 19 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 19 V C 0.189 176.206 176.094 -0.129 0.000 1.022 19 V CA -0.685 61.604 62.300 -0.018 0.000 0.830 19 V CB 1.144 32.982 31.823 0.026 0.000 1.012 19 V HN 0.592 nan 8.190 nan 0.000 0.452 20 R N 5.104 125.318 120.500 -0.477 0.000 2.298 20 R HA 0.583 4.923 4.340 -0.000 0.000 0.310 20 R C -0.673 175.407 176.300 -0.367 0.000 1.068 20 R CA 0.177 55.914 56.100 -0.606 0.000 0.957 20 R CB 0.266 29.669 30.300 -1.495 0.000 1.003 20 R HN 0.688 nan 8.270 nan 0.000 0.454 21 L N 2.451 123.570 121.223 -0.174 0.000 2.464 21 L HA 0.569 4.909 4.340 -0.000 0.000 0.264 21 L C 0.216 177.043 176.870 -0.071 0.000 1.062 21 L CA -1.440 53.351 54.840 -0.081 0.000 0.935 21 L CB 0.570 42.639 42.059 0.017 0.000 1.603 21 L HN 0.428 nan 8.230 nan 0.000 0.528 22 K N 0.589 120.970 120.400 -0.030 0.000 2.144 22 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 22 K C 0.572 177.163 176.600 -0.015 0.000 1.005 22 K CA 0.370 56.646 56.287 -0.019 0.000 0.932 22 K CB 0.834 33.330 32.500 -0.007 0.000 1.021 22 K HN 0.824 nan 8.250 nan 0.000 0.462 23 G N 0.605 109.397 108.800 -0.013 0.000 2.143 23 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 23 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 23 G C 0.793 175.680 174.900 -0.020 0.000 0.991 23 G CA 0.783 45.876 45.100 -0.012 0.000 0.689 23 G HN 1.110 nan 8.290 nan 0.000 0.522 24 G N -1.023 107.760 108.800 -0.028 0.000 2.205 24 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.261 24 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.261 24 G C 0.513 175.380 174.900 -0.055 0.000 0.980 24 G CA 1.204 46.282 45.100 -0.035 0.000 0.632 24 G HN 1.547 nan 8.290 nan 0.000 0.533 25 R N 1.077 121.545 120.500 -0.053 0.000 2.643 25 R HA 0.561 4.901 4.340 -0.000 0.000 0.270 25 R C 0.076 176.325 176.300 -0.084 0.000 1.061 25 R CA 0.605 56.660 56.100 -0.075 0.000 1.107 25 R CB 0.341 30.623 30.300 -0.030 0.000 0.999 25 R HN 0.426 nan 8.270 nan 0.000 0.460 26 E N 2.573 122.681 120.200 -0.152 0.000 2.372 26 E HA 0.326 4.676 4.350 -0.000 0.000 0.279 26 E C -1.729 174.745 176.600 -0.211 0.000 0.946 26 E CA -0.714 55.621 56.400 -0.110 0.000 0.769 26 E CB 1.091 30.732 29.700 -0.098 0.000 1.230 26 E HN 0.428 nan 8.360 nan 0.000 0.442 27 F N 1.327 121.244 119.950 -0.055 0.000 2.551 27 F HA 0.573 5.100 4.527 0.000 0.000 0.316 27 F C -0.155 175.634 175.800 -0.018 0.000 1.089 27 F CA -0.632 57.350 58.000 -0.031 0.000 0.915 27 F CB 2.141 41.123 39.000 -0.029 0.000 1.186 27 F HN 0.222 nan 8.300 nan 0.000 0.456 28 R N 1.483 122.092 120.500 0.182 0.000 2.575 28 R HA 0.811 5.151 4.340 -0.000 0.000 0.293 28 R C -0.487 175.886 176.300 0.122 0.000 0.983 28 R CA -0.952 55.216 56.100 0.114 0.000 0.887 28 R CB 2.136 32.471 30.300 0.057 0.000 1.184 28 R HN 0.904 nan 8.270 nan 0.000 0.445 29 G N 0.330 109.186 108.800 0.094 0.000 2.317 29 G HA2 0.078 4.038 3.960 -0.000 0.000 0.293 29 G HA3 0.078 4.038 3.960 -0.000 0.000 0.293 29 G C -1.327 173.605 174.900 0.054 0.000 1.287 29 G CA -0.742 44.403 45.100 0.075 0.000 0.850 29 G HN 0.321 nan 8.290 nan 0.000 0.515 30 T N 1.159 115.739 114.554 0.043 0.000 2.749 30 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 30 T C 0.293 175.012 174.700 0.031 0.000 0.936 30 T CA -0.094 62.027 62.100 0.034 0.000 1.060 30 T CB 1.072 69.958 68.868 0.029 0.000 0.904 30 T HN 0.629 nan 8.240 nan 0.000 0.500 31 L N 3.827 125.070 121.223 0.034 0.000 2.530 31 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 31 L C 0.789 177.689 176.870 0.050 0.000 1.141 31 L CA 0.530 55.394 54.840 0.039 0.000 0.905 31 L CB 0.272 42.354 42.059 0.038 0.000 1.202 31 L HN 0.640 nan 8.230 nan 0.000 0.473 32 D N 2.568 122.996 120.400 0.047 0.000 2.407 32 D HA 0.367 5.007 4.640 -0.000 0.000 0.208 32 D C 0.308 176.642 176.300 0.056 0.000 1.083 32 D CA 0.731 54.757 54.000 0.043 0.000 0.844 32 D CB 0.563 41.375 40.800 0.021 0.000 0.967 32 D HN 0.699 nan 8.370 nan 0.000 0.506 33 G N -0.884 107.975 108.800 0.099 0.000 2.328 33 G HA2 0.442 4.402 3.960 -0.000 0.000 0.295 33 G HA3 0.442 4.402 3.960 -0.000 0.000 0.295 33 G C -1.885 173.141 174.900 0.211 0.000 1.413 33 G CA -0.456 44.704 45.100 0.101 0.000 0.817 33 G HN 0.189 nan 8.290 nan 0.000 0.546 34 Y N -1.242 119.051 120.300 -0.013 0.000 2.774 34 Y HA 0.719 5.269 4.550 0.000 0.000 0.346 34 Y C -1.387 174.507 175.900 -0.010 0.000 1.222 34 Y CA -0.747 57.347 58.100 -0.011 0.000 1.088 34 Y CB 0.856 39.312 38.460 -0.007 0.000 1.354 34 Y HN 0.969 nan 8.280 nan 0.000 0.455 35 D N -0.047 120.419 120.400 0.111 0.000 2.732 35 D HA 0.388 5.028 4.640 -0.000 0.000 0.292 35 D C 0.127 176.500 176.300 0.121 0.000 1.135 35 D CA -0.705 53.299 54.000 0.007 0.000 1.071 35 D CB 0.903 41.697 40.800 -0.010 0.000 1.457 35 D HN 0.395 nan 8.370 nan 0.000 0.547 36 I N -0.291 120.276 120.570 -0.003 0.000 2.315 36 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 36 I C 1.618 177.665 176.117 -0.117 0.000 1.125 36 I CA 1.278 62.530 61.300 -0.081 0.000 1.392 36 I CB -0.755 37.108 38.000 -0.228 0.000 1.065 36 I HN 0.443 nan 8.210 nan 0.000 0.424 37 H N -0.328 118.776 119.070 0.058 0.000 2.526 37 H HA 0.282 4.838 4.556 0.000 0.000 0.274 37 H C 1.149 176.504 175.328 0.046 0.000 0.999 37 H CA 0.109 56.182 56.048 0.042 0.000 1.157 37 H CB 0.094 29.871 29.762 0.026 0.000 1.407 37 H HN 0.267 nan 8.280 nan 0.000 0.568 38 M N 0.293 119.988 119.600 0.158 0.000 2.879 38 M HA -0.214 4.266 4.480 -0.000 0.000 0.210 38 M C -0.716 175.644 176.300 0.099 0.000 0.550 38 M CA 0.112 55.483 55.300 0.119 0.000 0.732 38 M CB -0.752 31.893 32.600 0.074 0.000 2.662 38 M HN 0.161 nan 8.290 nan 0.000 0.516 39 N N 1.278 120.044 118.700 0.110 0.000 2.479 39 N HA 0.562 5.302 4.740 -0.000 0.000 0.257 39 N C -0.437 175.115 175.510 0.071 0.000 1.232 39 N CA 0.467 53.554 53.050 0.063 0.000 0.920 39 N CB 0.668 39.187 38.487 0.053 0.000 1.105 39 N HN 0.381 nan 8.380 nan 0.000 0.444 40 L N 0.371 121.606 121.223 0.020 0.000 2.283 40 L HA 0.698 5.038 4.340 -0.000 0.000 0.259 40 L C -0.465 176.391 176.870 -0.023 0.000 1.027 40 L CA -1.072 53.781 54.840 0.022 0.000 0.828 40 L CB 1.849 43.899 42.059 -0.014 0.000 1.380 40 L HN 0.046 nan 8.230 nan 0.000 0.425 41 V N 1.938 121.846 119.914 -0.010 0.000 2.686 41 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 41 V C -0.620 175.456 176.094 -0.030 0.000 1.065 41 V CA -0.383 61.897 62.300 -0.034 0.000 0.894 41 V CB 2.221 34.037 31.823 -0.011 0.000 1.004 41 V HN 0.469 nan 8.190 nan 0.000 0.424 42 L N 4.994 126.182 121.223 -0.058 0.000 2.388 42 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 42 L C -0.972 175.893 176.870 -0.009 0.000 0.998 42 L CA -0.612 54.210 54.840 -0.029 0.000 0.817 42 L CB 2.345 44.376 42.059 -0.047 0.000 1.338 42 L HN 0.396 nan 8.230 nan 0.000 0.414 43 L N 0.648 121.879 121.223 0.013 0.000 2.330 43 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 43 L C -0.617 176.274 176.870 0.035 0.000 1.013 43 L CA -0.829 54.023 54.840 0.020 0.000 0.816 43 L CB 1.523 43.593 42.059 0.018 0.000 1.287 43 L HN 0.589 nan 8.230 nan 0.000 0.435 44 D N 1.065 121.487 120.400 0.036 0.000 2.886 44 D HA -0.097 4.543 4.640 -0.000 0.000 0.221 44 D C -0.367 175.970 176.300 0.061 0.000 1.227 44 D CA 1.083 55.108 54.000 0.043 0.000 0.746 44 D CB -0.472 40.348 40.800 0.033 0.000 0.935 44 D HN 0.689 nan 8.370 nan 0.000 0.399 45 A N 1.142 124.016 122.820 0.090 0.000 2.350 45 A HA 0.764 5.084 4.320 -0.000 0.000 0.318 45 A C -0.076 177.597 177.584 0.149 0.000 1.132 45 A CA -0.719 51.406 52.037 0.147 0.000 0.811 45 A CB 1.611 20.747 19.000 0.227 0.000 1.313 45 A HN 0.158 nan 8.150 nan 0.000 0.454 46 E N 0.598 120.875 120.200 0.129 0.000 2.256 46 E HA 0.291 4.641 4.350 -0.000 0.000 0.268 46 E C -1.290 175.201 176.600 -0.182 0.000 0.877 46 E CA -0.516 55.888 56.400 0.006 0.000 0.757 46 E CB 2.440 32.130 29.700 -0.017 0.000 1.183 46 E HN 0.700 nan 8.360 nan 0.000 0.418 47 E N 3.538 123.503 120.200 -0.393 0.000 2.194 47 E HA 0.261 4.611 4.350 -0.000 0.000 0.284 47 E C -0.999 175.335 176.600 -0.444 0.000 1.035 47 E CA -0.471 55.407 56.400 -0.870 0.000 0.836 47 E CB 0.595 29.805 29.700 -0.816 0.000 1.070 47 E HN 0.329 nan 8.360 nan 0.000 0.401 48 I N 3.755 124.085 120.570 -0.400 0.000 2.493 48 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 48 I C -0.270 175.737 176.117 -0.183 0.000 0.998 48 I CA -0.543 60.628 61.300 -0.215 0.000 1.137 48 I CB 1.863 39.779 38.000 -0.139 0.000 1.310 48 I HN 0.369 nan 8.210 nan 0.000 0.445 49 Q N 4.690 124.416 119.800 -0.123 0.000 2.320 49 Q HA 0.342 4.682 4.340 -0.000 0.000 0.268 49 Q C -0.709 175.255 176.000 -0.060 0.000 1.023 49 Q CA -0.499 55.249 55.803 -0.091 0.000 0.744 49 Q CB 1.402 30.090 28.738 -0.082 0.000 1.246 49 Q HN 0.627 nan 8.270 nan 0.000 0.462 50 N N 1.883 120.554 118.700 -0.048 0.000 2.721 50 N HA -0.286 4.454 4.740 -0.000 0.000 0.249 50 N C 0.713 176.207 175.510 -0.027 0.000 1.072 50 N CA 1.556 54.587 53.050 -0.030 0.000 0.710 50 N CB -0.995 37.477 38.487 -0.024 0.000 0.993 50 N HN 1.023 nan 8.380 nan 0.000 0.547 51 G N -1.458 107.323 108.800 -0.033 0.000 2.313 51 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 51 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 51 G C -0.271 174.610 174.900 -0.032 0.000 1.023 51 G CA 0.144 45.228 45.100 -0.026 0.000 0.626 51 G HN 0.710 nan 8.290 nan 0.000 0.503 52 E N 1.296 121.472 120.200 -0.039 0.000 2.231 52 E HA 0.652 5.002 4.350 -0.000 0.000 0.277 52 E C 0.108 176.673 176.600 -0.059 0.000 0.999 52 E CA -0.944 55.431 56.400 -0.041 0.000 0.827 52 E CB 2.642 32.321 29.700 -0.034 0.000 1.101 52 E HN 0.169 nan 8.360 nan 0.000 0.393 53 V N 2.924 122.805 119.914 -0.056 0.000 2.963 53 V HA -0.040 4.080 4.120 -0.000 0.000 0.306 53 V C 0.849 176.899 176.094 -0.073 0.000 1.077 53 V CA -0.037 62.220 62.300 -0.072 0.000 1.124 53 V CB 1.270 33.062 31.823 -0.053 0.000 0.987 53 V HN 0.751 nan 8.190 nan 0.000 0.487 54 V N 2.504 122.360 119.914 -0.096 0.000 3.058 54 V HA 0.342 4.462 4.120 -0.000 0.000 0.233 54 V C 0.523 176.581 176.094 -0.061 0.000 1.255 54 V CA 0.382 62.633 62.300 -0.083 0.000 1.267 54 V CB 0.425 32.180 31.823 -0.113 0.000 1.049 54 V HN 0.859 nan 8.190 nan 0.000 0.486 55 R N -0.014 120.443 120.500 -0.070 0.000 2.692 55 R HA 0.499 4.839 4.340 -0.000 0.000 0.269 55 R C -1.497 174.794 176.300 -0.015 0.000 1.030 55 R CA -0.597 55.486 56.100 -0.030 0.000 0.882 55 R CB 2.111 32.405 30.300 -0.010 0.000 1.250 55 R HN 0.108 nan 8.270 nan 0.000 0.465 56 K N 2.301 122.708 120.400 0.011 0.000 2.292 56 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 56 K C -1.428 175.202 176.600 0.049 0.000 0.940 56 K CA -0.743 55.561 56.287 0.028 0.000 0.811 56 K CB 1.773 34.283 32.500 0.017 0.000 1.120 56 K HN 0.392 nan 8.250 nan 0.000 0.428 57 V N 0.630 120.589 119.914 0.075 0.000 2.808 57 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 57 V C 0.838 176.968 176.094 0.061 0.000 1.099 57 V CA -0.717 61.627 62.300 0.074 0.000 0.920 57 V CB 1.411 33.298 31.823 0.106 0.000 1.014 57 V HN 0.837 nan 8.190 nan 0.000 0.425 58 G N 2.734 111.558 108.800 0.041 0.000 2.418 58 G HA2 0.139 4.099 3.960 -0.000 0.000 0.217 58 G HA3 0.139 4.099 3.960 -0.000 0.000 0.217 58 G C 0.573 175.489 174.900 0.026 0.000 1.158 58 G CA 1.172 46.290 45.100 0.030 0.000 0.771 58 G HN 1.479 nan 8.290 nan 0.000 0.545 59 S N -1.648 114.064 115.700 0.021 0.000 2.556 59 S HA 0.655 5.125 4.470 -0.000 0.000 0.271 59 S C -1.101 173.491 174.600 -0.014 0.000 1.135 59 S CA -0.272 57.929 58.200 0.002 0.000 0.858 59 S CB 2.284 65.481 63.200 -0.005 0.000 1.114 59 S HN 1.120 nan 8.310 nan 0.000 0.468 60 V N -1.246 118.630 119.914 -0.063 0.000 2.777 60 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 60 V C -1.066 174.931 176.094 -0.161 0.000 1.112 60 V CA -0.809 61.412 62.300 -0.132 0.000 0.917 60 V CB 1.159 32.815 31.823 -0.277 0.000 1.018 60 V HN 0.858 nan 8.190 nan 0.000 0.426 61 V N 5.766 125.601 119.914 -0.131 0.000 2.370 61 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 61 V C -0.003 176.003 176.094 -0.145 0.000 1.029 61 V CA -0.237 61.999 62.300 -0.107 0.000 0.870 61 V CB 1.269 33.056 31.823 -0.060 0.000 0.984 61 V HN 0.800 nan 8.190 nan 0.000 0.451 62 I N 5.319 125.796 120.570 -0.156 0.000 2.389 62 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 62 I C 0.414 176.485 176.117 -0.076 0.000 0.999 62 I CA -0.677 60.526 61.300 -0.162 0.000 1.129 62 I CB 1.430 39.283 38.000 -0.246 0.000 1.288 62 I HN 0.431 nan 8.210 nan 0.000 0.444 63 R N 4.006 124.476 120.500 -0.051 0.000 2.401 63 R HA 0.097 4.437 4.340 -0.000 0.000 0.299 63 R C 1.285 177.579 176.300 -0.011 0.000 1.064 63 R CA 0.129 56.216 56.100 -0.023 0.000 1.000 63 R CB 0.973 31.261 30.300 -0.020 0.000 0.973 63 R HN 0.953 nan 8.270 nan 0.000 0.438 64 G N 2.724 111.531 108.800 0.012 0.000 2.503 64 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.221 64 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.221 64 G C 1.078 175.987 174.900 0.014 0.000 1.131 64 G CA 1.241 46.358 45.100 0.029 0.000 0.756 64 G HN 0.698 nan 8.290 nan 0.000 0.572 65 D N 0.437 120.835 120.400 -0.003 0.000 2.158 65 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 65 D C 2.733 179.030 176.300 -0.005 0.000 0.995 65 D CA 2.279 56.273 54.000 -0.010 0.000 0.846 65 D CB -0.343 40.444 40.800 -0.023 0.000 0.941 65 D HN 0.397 nan 8.370 nan 0.000 0.456 66 T N -2.257 112.294 114.554 -0.006 0.000 3.023 66 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 66 T C 1.018 175.710 174.700 -0.013 0.000 1.093 66 T CA 0.066 62.163 62.100 -0.005 0.000 1.129 66 T CB -0.525 68.344 68.868 0.003 0.000 0.899 66 T HN -0.088 nan 8.240 nan 0.000 0.491 67 V N 2.687 122.592 119.914 -0.015 0.000 2.540 67 V HA 0.075 4.195 4.120 -0.000 0.000 0.297 67 V C 1.532 177.611 176.094 -0.024 0.000 1.024 67 V CA -0.039 62.244 62.300 -0.029 0.000 1.105 67 V CB 0.981 32.796 31.823 -0.013 0.000 0.938 67 V HN 0.260 nan 8.190 nan 0.000 0.482 68 V N 4.972 124.841 119.914 -0.074 0.000 2.672 68 V HA 0.278 4.398 4.120 -0.000 0.000 0.242 68 V C 0.199 176.356 176.094 0.105 0.000 1.059 68 V CA 1.006 63.295 62.300 -0.018 0.000 1.081 68 V CB 0.025 31.807 31.823 -0.068 0.000 0.752 68 V HN 0.878 nan 8.190 nan 0.000 0.472 69 F N -2.437 117.521 119.950 0.014 0.000 2.725 69 F HA 0.776 5.303 4.527 -0.000 0.000 0.309 69 F C -1.545 174.258 175.800 0.004 0.000 1.132 69 F CA -1.568 56.435 58.000 0.004 0.000 0.957 69 F CB 0.896 39.898 39.000 0.003 0.000 1.286 69 F HN -0.304 nan 8.300 nan 0.000 0.440 70 V N 1.717 121.842 119.914 0.351 0.000 2.628 70 V HA 0.822 4.942 4.120 -0.000 0.000 0.306 70 V C -0.774 175.471 176.094 0.251 0.000 1.045 70 V CA -0.553 61.881 62.300 0.224 0.000 0.905 70 V CB 1.699 33.563 31.823 0.068 0.000 0.997 70 V HN 0.988 nan 8.190 nan 0.000 0.436 71 S N 5.119 120.944 115.700 0.209 0.000 2.706 71 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 71 S C -2.960 171.689 174.600 0.082 0.000 1.163 71 S CA -1.001 57.273 58.200 0.124 0.000 1.042 71 S CB 1.991 65.267 63.200 0.126 0.000 1.079 71 S HN 0.593 nan 8.310 nan 0.000 0.474 72 P HA 0.187 nan 4.420 nan 0.000 0.261 72 P C -0.367 176.954 177.300 0.035 0.000 1.173 72 P CA 0.105 63.224 63.100 0.031 0.000 0.760 72 P CB 0.439 32.147 31.700 0.014 0.000 0.783 73 A N 0.000 122.843 122.820 0.038 0.000 0.000 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 73 A CA 0.000 52.059 52.037 0.036 0.000 0.000 73 A CB 0.000 19.026 19.000 0.044 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000