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 1xmo_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.310 177.300 0.016 0.000 1.155 2 P CA 0.000 63.107 63.100 0.011 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 R N 0.363 120.872 120.500 0.015 0.000 3.003 3 R HA 0.914 5.254 4.340 0.000 0.000 0.251 3 R C -0.775 175.534 176.300 0.016 0.000 1.265 3 R CA -0.783 55.329 56.100 0.019 0.000 1.026 3 R CB 0.917 31.229 30.300 0.019 0.000 1.307 3 R HN 0.751 nan 8.270 nan 0.000 0.475 4 S N -0.407 115.304 115.700 0.019 0.000 2.584 4 S HA 0.580 5.050 4.470 0.000 0.000 0.282 4 S C -0.745 173.866 174.600 0.018 0.000 1.138 4 S CA -0.891 57.317 58.200 0.014 0.000 0.987 4 S CB 0.717 63.922 63.200 0.008 0.000 1.137 4 S HN 0.528 nan 8.310 nan 0.000 0.457 5 L N 3.326 124.559 121.223 0.016 0.000 5.267 5 L HA -0.015 4.325 4.340 0.000 0.000 0.235 5 L C 1.059 177.943 176.870 0.024 0.000 1.167 5 L CA -0.579 54.274 54.840 0.023 0.000 1.182 5 L CB -0.011 42.073 42.059 0.041 0.000 1.636 5 L HN 0.851 nan 8.230 nan 0.000 0.552 6 K N 1.429 121.839 120.400 0.017 0.000 1.974 6 K HA -0.169 4.151 4.320 0.000 0.000 0.232 6 K C 0.468 177.080 176.600 0.019 0.000 1.027 6 K CA 1.522 57.818 56.287 0.015 0.000 1.049 6 K CB -0.378 32.129 32.500 0.012 0.000 0.732 6 K HN 0.460 nan 8.250 nan 0.000 0.452 7 K N 0.831 121.244 120.400 0.022 0.000 2.483 7 K HA 0.472 4.792 4.320 0.000 0.000 0.256 7 K C -0.302 176.318 176.600 0.034 0.000 0.961 7 K CA -0.128 56.174 56.287 0.024 0.000 0.873 7 K CB 1.187 33.698 32.500 0.019 0.000 1.107 7 K HN 0.687 nan 8.250 nan 0.000 0.432 8 G N 2.198 111.024 108.800 0.042 0.000 2.459 8 G HA2 -0.071 3.889 3.960 0.000 0.000 0.273 8 G HA3 -0.071 3.889 3.960 0.000 0.000 0.273 8 G C -0.483 174.470 174.900 0.089 0.000 1.070 8 G CA -0.624 44.512 45.100 0.059 0.000 1.287 8 G HN 0.390 nan 8.290 nan 0.000 0.642 9 V N 1.076 121.037 119.914 0.078 0.000 3.524 9 V HA 0.419 4.539 4.120 0.000 0.000 0.303 9 V C 0.707 176.907 176.094 0.176 0.000 1.130 9 V CA 0.489 62.850 62.300 0.102 0.000 1.225 9 V CB 0.883 32.740 31.823 0.057 0.000 1.056 9 V HN 0.799 nan 8.190 nan 0.000 0.495 10 F N 1.867 121.827 119.950 0.018 0.000 2.529 10 F HA 0.729 5.256 4.527 0.000 0.000 0.320 10 F C -0.616 175.196 175.800 0.019 0.000 1.118 10 F CA -0.652 57.361 58.000 0.021 0.000 0.915 10 F CB 1.693 40.710 39.000 0.028 0.000 1.161 10 F HN 0.164 nan 8.300 nan 0.000 0.445 11 V N 4.619 124.029 119.914 -0.840 0.000 2.697 11 V HA 0.126 4.246 4.120 0.000 0.000 0.296 11 V C -1.220 174.436 176.094 -0.729 0.000 1.140 11 V CA -1.076 60.848 62.300 -0.626 0.000 0.921 11 V CB 1.745 33.398 31.823 -0.283 0.000 1.036 11 V HN 0.652 nan 8.190 nan 0.000 0.438 12 D N 3.558 123.558 120.400 -0.667 0.000 2.472 12 D HA 0.077 4.717 4.640 0.000 0.000 0.248 12 D C 1.077 177.142 176.300 -0.390 0.000 1.174 12 D CA 0.387 54.126 54.000 -0.435 0.000 0.883 12 D CB 1.054 41.712 40.800 -0.237 0.000 1.149 12 D HN 0.793 nan 8.370 nan 0.000 0.488 13 D N 2.584 122.866 120.400 -0.197 0.000 2.133 13 D HA -0.334 4.306 4.640 0.000 0.000 0.192 13 D C 1.716 177.951 176.300 -0.109 0.000 1.001 13 D CA 1.755 55.685 54.000 -0.116 0.000 0.844 13 D CB -0.658 40.132 40.800 -0.016 0.000 0.944 13 D HN 0.733 nan 8.370 nan 0.000 0.447 14 H N 1.385 120.437 119.070 -0.029 0.000 2.357 14 H HA -0.137 4.419 4.556 0.000 0.000 0.296 14 H C 2.204 177.522 175.328 -0.017 0.000 1.108 14 H CA 1.886 57.926 56.048 -0.015 0.000 1.273 14 H CB -0.809 28.956 29.762 0.005 0.000 1.367 14 H HN 0.408 nan 8.280 nan 0.000 0.498 15 L N -0.494 120.465 121.223 -0.440 0.000 2.240 15 L HA 0.112 4.452 4.340 0.000 0.000 0.211 15 L C 2.468 179.234 176.870 -0.174 0.000 1.106 15 L CA 0.880 55.587 54.840 -0.223 0.000 0.793 15 L CB -1.199 40.708 42.059 -0.254 0.000 0.927 15 L HN 0.166 nan 8.230 nan 0.000 0.446 16 L N 1.676 122.780 121.223 -0.198 0.000 1.961 16 L HA -0.150 4.190 4.340 0.000 0.000 0.209 16 L C 2.534 179.348 176.870 -0.093 0.000 1.075 16 L CA 2.232 56.989 54.840 -0.138 0.000 0.749 16 L CB -1.048 40.926 42.059 -0.142 0.000 0.890 16 L HN 0.666 nan 8.230 nan 0.000 0.433 17 E N -0.739 119.419 120.200 -0.070 0.000 2.505 17 E HA -0.198 4.152 4.350 0.000 0.000 0.197 17 E C 1.666 178.241 176.600 -0.041 0.000 1.111 17 E CA 0.575 56.949 56.400 -0.043 0.000 0.887 17 E CB -0.305 29.381 29.700 -0.023 0.000 0.913 17 E HN 0.577 nan 8.360 nan 0.000 0.517 18 K N 0.537 120.902 120.400 -0.058 0.000 2.335 18 K HA 0.046 4.366 4.320 0.000 0.000 0.195 18 K C 1.766 178.301 176.600 -0.108 0.000 1.058 18 K CA 0.371 56.624 56.287 -0.057 0.000 0.988 18 K CB 0.643 33.124 32.500 -0.032 0.000 0.880 18 K HN 0.118 nan 8.250 nan 0.000 0.513 19 V N 1.621 121.449 119.914 -0.142 0.000 2.685 19 V HA -0.075 4.045 4.120 0.000 0.000 0.244 19 V C 1.755 177.762 176.094 -0.145 0.000 1.054 19 V CA 0.847 63.004 62.300 -0.240 0.000 1.076 19 V CB -0.013 31.662 31.823 -0.248 0.000 0.725 19 V HN 0.363 nan 8.190 nan 0.000 0.467 20 L N -0.221 120.956 121.223 -0.077 0.000 2.191 20 L HA -0.012 4.328 4.340 0.000 0.000 0.212 20 L C 2.091 178.948 176.870 -0.021 0.000 1.103 20 L CA 1.860 56.681 54.840 -0.031 0.000 0.769 20 L CB -1.634 40.410 42.059 -0.027 0.000 0.908 20 L HN 0.350 nan 8.230 nan 0.000 0.438 21 E N 0.796 120.975 120.200 -0.034 0.000 2.072 21 E HA -0.133 4.217 4.350 0.000 0.000 0.191 21 E C 2.264 178.858 176.600 -0.010 0.000 0.985 21 E CA 1.406 57.794 56.400 -0.021 0.000 0.801 21 E CB -0.360 29.325 29.700 -0.026 0.000 0.750 21 E HN 0.573 nan 8.360 nan 0.000 0.452 22 L N 1.202 122.413 121.223 -0.021 0.000 2.141 22 L HA -0.108 4.232 4.340 0.000 0.000 0.209 22 L C 1.196 178.111 176.870 0.074 0.000 1.094 22 L CA 0.440 55.294 54.840 0.024 0.000 0.763 22 L CB -0.377 41.684 42.059 0.004 0.000 0.908 22 L HN 0.033 nan 8.230 nan 0.000 0.437 23 N N 1.129 119.870 118.700 0.068 0.000 2.926 23 N HA 0.141 4.881 4.740 0.000 0.000 0.284 23 N C 0.499 176.031 175.510 0.036 0.000 1.303 23 N CA 0.681 53.775 53.050 0.072 0.000 1.062 23 N CB 0.522 39.046 38.487 0.063 0.000 1.389 23 N HN 0.300 nan 8.380 nan 0.000 0.538 24 A N -0.026 122.812 122.820 0.031 0.000 2.446 24 A HA 0.125 4.445 4.320 0.000 0.000 0.218 24 A C 0.920 178.513 177.584 0.016 0.000 1.200 24 A CA -0.365 51.682 52.037 0.018 0.000 1.259 24 A CB 0.287 19.293 19.000 0.010 0.000 1.136 24 A HN 0.364 nan 8.150 nan 0.000 0.450 25 K N -2.570 117.843 120.400 0.022 0.000 2.432 25 K HA 0.427 4.747 4.320 0.000 0.000 0.143 25 K C 0.693 177.305 176.600 0.020 0.000 2.184 25 K CA 0.259 56.556 56.287 0.017 0.000 1.300 25 K CB -0.124 32.384 32.500 0.013 0.000 2.435 25 K HN 1.477 nan 8.250 nan 0.000 0.512 26 G N 0.916 109.738 108.800 0.036 0.000 2.315 26 G HA2 0.200 4.160 3.960 0.000 0.000 0.294 26 G HA3 0.200 4.160 3.960 0.000 0.000 0.294 26 G C -2.044 172.906 174.900 0.083 0.000 1.300 26 G CA -0.873 44.248 45.100 0.036 0.000 0.843 26 G HN 0.046 nan 8.290 nan 0.000 0.527 27 E N 0.581 120.814 120.200 0.056 0.000 2.229 27 E HA 0.258 4.608 4.350 0.000 0.000 0.283 27 E C -0.225 176.433 176.600 0.096 0.000 1.030 27 E CA -0.378 56.090 56.400 0.114 0.000 0.836 27 E CB 2.228 31.897 29.700 -0.052 0.000 1.068 27 E HN 0.462 nan 8.360 nan 0.000 0.401 28 K N 3.210 123.691 120.400 0.134 0.000 2.234 28 K HA 0.151 4.471 4.320 0.000 0.000 0.282 28 K C -0.282 176.330 176.600 0.020 0.000 1.039 28 K CA -0.547 55.764 56.287 0.040 0.000 0.928 28 K CB 0.649 33.146 32.500 -0.004 0.000 1.039 28 K HN 0.319 nan 8.250 nan 0.000 0.470 29 R N 5.017 125.511 120.500 -0.009 0.000 2.387 29 R HA 0.152 4.492 4.340 0.000 0.000 0.321 29 R C -0.446 175.833 176.300 -0.036 0.000 1.174 29 R CA -0.079 56.003 56.100 -0.030 0.000 1.002 29 R CB -0.558 29.725 30.300 -0.029 0.000 1.028 29 R HN 0.593 nan 8.270 nan 0.000 0.482 30 L N 3.023 124.218 121.223 -0.046 0.000 0.616 30 L HA -0.207 4.133 4.340 0.000 0.000 0.357 30 L C -0.831 176.006 176.870 -0.055 0.000 1.004 30 L CA 0.305 55.113 54.840 -0.052 0.000 1.223 30 L CB -0.478 41.549 42.059 -0.052 0.000 0.132 30 L HN 0.609 nan 8.230 nan 0.000 0.117 31 I N 2.570 123.103 120.570 -0.062 0.000 2.476 31 I HA 0.278 4.448 4.170 0.000 0.000 0.281 31 I C 0.044 176.114 176.117 -0.077 0.000 1.040 31 I CA -0.701 60.561 61.300 -0.063 0.000 1.094 31 I CB 1.495 39.455 38.000 -0.067 0.000 1.219 31 I HN 0.439 nan 8.210 nan 0.000 0.450 32 K N 4.883 125.217 120.400 -0.110 0.000 2.363 32 K HA 0.344 4.664 4.320 0.000 0.000 0.289 32 K C 0.125 176.738 176.600 0.022 0.000 1.063 32 K CA 0.038 56.192 56.287 -0.222 0.000 0.967 32 K CB 0.598 32.940 32.500 -0.264 0.000 0.987 32 K HN 0.497 nan 8.250 nan 0.000 0.473 33 T N 1.969 116.534 114.554 0.019 0.000 2.924 33 T HA 0.380 4.730 4.350 0.000 0.000 0.291 33 T C 0.384 175.219 174.700 0.226 0.000 1.045 33 T CA -0.598 61.636 62.100 0.222 0.000 1.015 33 T CB 1.327 70.275 68.868 0.134 0.000 1.103 33 T HN 0.607 nan 8.240 nan 0.000 0.496 34 W N 0.625 122.073 121.300 0.248 0.000 2.555 34 W HA 0.233 4.893 4.660 0.000 0.000 0.324 34 W C 0.962 177.622 176.519 0.235 0.000 0.973 34 W CA -0.299 57.184 57.345 0.230 0.000 1.481 34 W CB 0.660 30.196 29.460 0.127 0.000 1.064 34 W HN 0.487 nan 8.180 nan 0.000 0.543 35 S N 2.436 118.408 115.700 0.455 0.000 3.363 35 S HA 0.109 4.579 4.470 0.000 0.000 0.267 35 S C 1.400 176.131 174.600 0.219 0.000 1.288 35 S CA -0.413 57.989 58.200 0.337 0.000 0.948 35 S CB -0.120 63.270 63.200 0.317 0.000 1.397 35 S HN 0.261 nan 8.310 nan 0.000 0.493 36 R N 2.948 123.573 120.500 0.208 0.000 2.316 36 R HA 0.092 4.432 4.340 0.000 0.000 0.202 36 R C 0.978 177.382 176.300 0.174 0.000 1.029 36 R CA 0.124 56.321 56.100 0.163 0.000 1.018 36 R CB -0.163 30.218 30.300 0.136 0.000 0.888 36 R HN 0.358 nan 8.270 nan 0.000 0.471 37 R N 1.609 122.238 120.500 0.214 0.000 2.235 37 R HA 0.011 4.351 4.340 0.000 0.000 0.213 37 R C 0.933 177.418 176.300 0.308 0.000 1.059 37 R CA 0.834 57.098 56.100 0.273 0.000 0.997 37 R CB -0.364 30.156 30.300 0.368 0.000 0.884 37 R HN 0.365 nan 8.270 nan 0.000 0.462 38 S N 0.514 116.314 115.700 0.167 0.000 2.593 38 S HA 0.222 4.692 4.470 0.000 0.000 0.269 38 S C 0.337 174.983 174.600 0.077 0.000 1.334 38 S CA -0.565 57.655 58.200 0.033 0.000 1.015 38 S CB 1.438 64.591 63.200 -0.078 0.000 0.912 38 S HN 0.005 nan 8.310 nan 0.000 0.541 39 T N 1.311 115.885 114.554 0.033 0.000 2.862 39 T HA 0.509 4.859 4.350 0.000 0.000 0.276 39 T C -0.021 174.697 174.700 0.029 0.000 0.974 39 T CA -0.628 61.510 62.100 0.063 0.000 0.966 39 T CB 0.247 69.150 68.868 0.057 0.000 1.072 39 T HN 0.610 nan 8.240 nan 0.000 0.538 40 I N 2.225 122.820 120.570 0.042 0.000 2.420 40 I HA 0.362 4.532 4.170 0.000 0.000 0.282 40 I C -0.294 175.826 176.117 0.005 0.000 1.019 40 I CA -0.864 60.446 61.300 0.016 0.000 1.130 40 I CB 1.169 39.179 38.000 0.017 0.000 1.262 40 I HN 0.323 nan 8.210 nan 0.000 0.454 41 V N 3.923 123.835 119.914 -0.004 0.000 2.850 41 V HA 0.534 4.654 4.120 0.000 0.000 0.315 41 V C -1.971 174.123 176.094 0.001 0.000 1.064 41 V CA -1.868 60.429 62.300 -0.005 0.000 0.979 41 V CB 1.077 32.893 31.823 -0.011 0.000 1.039 41 V HN 0.365 nan 8.190 nan 0.000 0.452 42 P HA -0.271 nan 4.420 nan 0.000 0.214 42 P C 0.608 177.920 177.300 0.020 0.000 1.099 42 P CA 2.070 65.174 63.100 0.006 0.000 0.976 42 P CB -0.275 31.426 31.700 0.002 0.000 0.774 43 E N 0.163 120.376 120.200 0.022 0.000 2.311 43 E HA -0.112 4.238 4.350 0.000 0.000 0.285 43 E C 0.731 177.374 176.600 0.072 0.000 1.122 43 E CA 0.724 57.150 56.400 0.043 0.000 1.145 43 E CB -1.094 28.622 29.700 0.026 0.000 1.066 43 E HN 0.423 nan 8.360 nan 0.000 0.461 44 M N 0.209 119.874 119.600 0.109 0.000 1.840 44 M HA -0.029 4.451 4.480 0.000 0.000 0.403 44 M C -0.591 175.808 176.300 0.164 0.000 0.850 44 M CA 0.060 55.454 55.300 0.156 0.000 1.179 44 M CB 0.688 33.320 32.600 0.054 0.000 2.406 44 M HN 0.067 nan 8.290 nan 0.000 0.871 45 V N 1.401 121.362 119.914 0.078 0.000 3.524 45 V HA 0.239 4.359 4.120 0.000 0.000 0.303 45 V C 1.746 177.850 176.094 0.017 0.000 1.130 45 V CA 1.582 63.909 62.300 0.044 0.000 1.225 45 V CB 0.094 31.922 31.823 0.007 0.000 1.056 45 V HN 0.760 nan 8.190 nan 0.000 0.495 46 G N 0.544 109.422 108.800 0.129 0.000 2.623 46 G HA2 -0.296 3.664 3.960 0.000 0.000 0.241 46 G HA3 -0.296 3.664 3.960 0.000 0.000 0.241 46 G C 0.348 175.242 174.900 -0.009 0.000 1.114 46 G CA 0.644 45.854 45.100 0.184 0.000 0.682 46 G HN 0.848 nan 8.290 nan 0.000 0.524 47 H N 2.139 121.226 119.070 0.028 0.000 3.046 47 H HA 0.305 4.861 4.556 0.000 0.000 0.303 47 H C 0.343 175.610 175.328 -0.103 0.000 1.002 47 H CA 1.082 57.093 56.048 -0.061 0.000 1.460 47 H CB 0.269 30.011 29.762 -0.035 0.000 1.493 47 H HN 0.204 nan 8.280 nan 0.000 0.559 48 T N 6.285 120.792 114.554 -0.078 0.000 2.737 48 T HA 0.322 4.672 4.350 0.000 0.000 0.296 48 T C 1.050 175.728 174.700 -0.036 0.000 0.922 48 T CA -0.323 61.699 62.100 -0.130 0.000 1.079 48 T CB -0.011 68.726 68.868 -0.219 0.000 0.892 48 T HN 0.354 nan 8.240 nan 0.000 0.514 49 I N 2.642 123.206 120.570 -0.010 0.000 2.382 49 I HA 0.472 4.642 4.170 0.000 0.000 0.286 49 I C 0.386 176.503 176.117 -0.001 0.000 1.002 49 I CA -1.138 60.155 61.300 -0.012 0.000 1.135 49 I CB 1.501 39.498 38.000 -0.005 0.000 1.288 49 I HN 0.580 nan 8.210 nan 0.000 0.448 50 A N 7.316 130.127 122.820 -0.015 0.000 2.539 50 A HA 0.534 4.854 4.320 0.000 0.000 0.306 50 A C -0.010 177.612 177.584 0.063 0.000 1.392 50 A CA -0.346 51.700 52.037 0.015 0.000 1.060 50 A CB -0.245 18.741 19.000 -0.024 0.000 1.134 50 A HN 0.496 nan 8.150 nan 0.000 0.542 51 V N 2.933 122.894 119.914 0.078 0.000 2.649 51 V HA 0.141 4.261 4.120 0.000 0.000 0.292 51 V C 0.294 176.428 176.094 0.066 0.000 1.055 51 V CA -0.438 61.910 62.300 0.080 0.000 1.023 51 V CB 0.489 32.358 31.823 0.077 0.000 0.992 51 V HN 0.747 nan 8.190 nan 0.000 0.480 52 Y N 3.901 124.055 120.300 -0.244 0.000 2.340 52 Y HA 0.390 4.940 4.550 0.000 0.000 0.327 52 Y C 0.822 176.572 175.900 -0.251 0.000 1.321 52 Y CA -0.961 56.824 58.100 -0.527 0.000 1.433 52 Y CB 1.175 39.033 38.460 -1.004 0.000 1.373 52 Y HN 0.831 nan 8.280 nan 0.000 0.538 53 N N -0.347 117.888 118.700 -0.775 0.000 2.471 53 N HA 0.273 5.013 4.740 0.000 0.000 0.270 53 N C 0.357 175.501 175.510 -0.611 0.000 1.490 53 N CA 0.137 52.901 53.050 -0.477 0.000 0.850 53 N CB 0.720 39.026 38.487 -0.302 0.000 1.411 53 N HN 0.915 nan 8.380 nan 0.000 0.488 54 G N 0.426 108.647 108.800 -0.965 0.000 2.267 54 G HA2 -0.414 3.546 3.960 0.000 0.000 0.257 54 G HA3 -0.414 3.546 3.960 0.000 0.000 0.257 54 G C 0.704 175.216 174.900 -0.647 0.000 0.998 54 G CA 0.849 45.645 45.100 -0.507 0.000 0.620 54 G HN 0.598 nan 8.290 nan 0.000 0.529 55 K N -1.484 118.313 120.400 -1.005 0.000 2.567 55 K HA 0.230 4.550 4.320 0.000 0.000 0.199 55 K C 0.355 176.782 176.600 -0.289 0.000 1.412 55 K CA 0.295 56.324 56.287 -0.429 0.000 1.020 55 K CB 0.334 32.710 32.500 -0.207 0.000 1.487 55 K HN 0.295 nan 8.250 nan 0.000 0.531 56 Q N -0.159 119.364 119.800 -0.463 0.000 2.587 56 Q HA 0.273 4.613 4.340 0.000 0.000 0.293 56 Q C -1.101 174.801 176.000 -0.163 0.000 1.083 56 Q CA -0.592 55.131 55.803 -0.133 0.000 0.792 56 Q CB 1.455 30.153 28.738 -0.068 0.000 1.484 56 Q HN 0.244 nan 8.270 nan 0.000 0.446 57 H N 1.178 120.300 119.070 0.087 0.000 2.680 57 H HA 0.269 4.825 4.556 0.000 0.000 0.260 57 H C -0.330 174.990 175.328 -0.014 0.000 1.328 57 H CA -0.231 55.826 56.048 0.014 0.000 1.269 57 H CB 0.338 30.068 29.762 -0.052 0.000 1.446 57 H HN 0.251 nan 8.280 nan 0.000 0.527 58 V N 2.667 122.617 119.914 0.061 0.000 2.439 58 V HA 0.234 4.354 4.120 0.000 0.000 0.271 58 V C -2.244 173.887 176.094 0.061 0.000 1.040 58 V CA -1.930 60.398 62.300 0.048 0.000 1.002 58 V CB 0.711 32.548 31.823 0.023 0.000 1.000 58 V HN 0.378 nan 8.190 nan 0.000 0.477 59 P HA 0.178 nan 4.420 nan 0.000 0.266 59 P C -0.560 176.774 177.300 0.056 0.000 1.215 59 P CA 0.140 63.264 63.100 0.039 0.000 0.763 59 P CB 1.248 32.963 31.700 0.024 0.000 0.806 60 V N 5.839 125.782 119.914 0.049 0.000 2.376 60 V HA 0.190 4.310 4.120 0.000 0.000 0.287 60 V C -0.103 176.033 176.094 0.069 0.000 1.015 60 V CA -0.882 61.451 62.300 0.055 0.000 0.834 60 V CB 1.065 32.902 31.823 0.024 0.000 1.001 60 V HN 0.492 nan 8.190 nan 0.000 0.428 61 Y N 5.407 125.674 120.300 -0.055 0.000 2.486 61 Y HA 0.410 4.960 4.550 0.000 0.000 0.348 61 Y C 0.066 175.897 175.900 -0.115 0.000 1.000 61 Y CA -0.912 57.153 58.100 -0.059 0.000 1.253 61 Y CB 0.769 39.208 38.460 -0.034 0.000 1.140 61 Y HN 0.486 nan 8.280 nan 0.000 0.526 62 I N 5.579 126.314 120.570 0.275 0.000 2.529 62 I HA 0.135 4.305 4.170 0.000 0.000 0.284 62 I C 0.333 176.431 176.117 -0.032 0.000 1.082 62 I CA 0.385 61.692 61.300 0.010 0.000 1.406 62 I CB 1.477 39.479 38.000 0.003 0.000 1.405 62 I HN 0.567 nan 8.210 nan 0.000 0.548 63 T N 4.066 118.543 114.554 -0.129 0.000 2.901 63 T HA 0.199 4.549 4.350 0.000 0.000 0.293 63 T C 0.858 175.517 174.700 -0.069 0.000 1.084 63 T CA -0.409 61.609 62.100 -0.136 0.000 1.008 63 T CB 1.775 70.533 68.868 -0.183 0.000 1.170 63 T HN 0.555 nan 8.240 nan 0.000 0.509 64 E N 1.232 121.399 120.200 -0.056 0.000 2.171 64 E HA -0.184 4.166 4.350 0.000 0.000 0.197 64 E C 1.709 178.302 176.600 -0.012 0.000 0.997 64 E CA 1.680 58.063 56.400 -0.029 0.000 0.810 64 E CB -0.041 29.642 29.700 -0.028 0.000 0.738 64 E HN 0.441 nan 8.360 nan 0.000 0.467 65 N N 0.242 118.938 118.700 -0.007 0.000 2.058 65 N HA -0.149 4.591 4.740 0.000 0.000 0.191 65 N C 1.562 177.134 175.510 0.103 0.000 1.037 65 N CA 1.749 54.822 53.050 0.038 0.000 0.848 65 N CB -0.414 38.096 38.487 0.038 0.000 1.021 65 N HN 0.461 nan 8.380 nan 0.000 0.422 66 M N 0.432 120.096 119.600 0.105 0.000 2.686 66 M HA 0.235 4.715 4.480 0.000 0.000 0.216 66 M C -0.248 176.131 176.300 0.131 0.000 1.221 66 M CA 0.117 55.558 55.300 0.236 0.000 0.992 66 M CB -0.255 32.364 32.600 0.032 0.000 1.739 66 M HN -0.325 nan 8.290 nan 0.000 0.461 67 V N 2.083 122.024 119.914 0.045 0.000 2.508 67 V HA 0.536 4.656 4.120 0.000 0.000 0.281 67 V C 1.224 177.297 176.094 -0.035 0.000 1.041 67 V CA 0.853 63.155 62.300 0.004 0.000 1.016 67 V CB 0.430 32.246 31.823 -0.010 0.000 0.984 67 V HN 0.882 nan 8.190 nan 0.000 0.478 68 G N 3.465 112.256 108.800 -0.015 0.000 2.349 68 G HA2 -0.181 3.779 3.960 0.000 0.000 0.213 68 G HA3 -0.181 3.779 3.960 0.000 0.000 0.213 68 G C 0.246 175.141 174.900 -0.007 0.000 1.044 68 G CA -0.248 44.819 45.100 -0.055 0.000 0.633 68 G HN 0.671 nan 8.290 nan 0.000 0.506 69 H N 2.693 121.848 119.070 0.141 0.000 2.848 69 H HA 0.345 4.901 4.556 0.000 0.000 0.341 69 H C 0.835 176.303 175.328 0.233 0.000 1.060 69 H CA 0.232 56.405 56.048 0.208 0.000 1.444 69 H CB 0.835 30.814 29.762 0.363 0.000 1.446 69 H HN 0.259 nan 8.280 nan 0.000 0.583 70 K N 2.843 123.439 120.400 0.328 0.000 2.230 70 K HA -0.007 4.313 4.320 0.000 0.000 0.253 70 K C 1.429 178.233 176.600 0.340 0.000 1.008 70 K CA -0.424 56.014 56.287 0.253 0.000 0.910 70 K CB 0.778 33.394 32.500 0.193 0.000 0.994 70 K HN 0.348 nan 8.250 nan 0.000 0.495 71 L N 1.177 122.553 121.223 0.255 0.000 2.027 71 L HA -0.067 4.273 4.340 0.000 0.000 0.206 71 L C 2.267 179.330 176.870 0.321 0.000 1.074 71 L CA 2.109 57.122 54.840 0.289 0.000 0.745 71 L CB -0.996 41.155 42.059 0.153 0.000 0.898 71 L HN 0.960 nan 8.230 nan 0.000 0.433 72 G N -0.788 108.128 108.800 0.193 0.000 2.591 72 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 72 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 72 G C 1.351 176.286 174.900 0.058 0.000 1.113 72 G CA 0.683 45.854 45.100 0.117 0.000 0.740 72 G HN 0.507 nan 8.290 nan 0.000 0.569 73 E N -1.000 119.232 120.200 0.053 0.000 2.478 73 E HA 0.106 4.456 4.350 0.000 0.000 0.194 73 E C 0.706 176.947 176.600 -0.598 0.000 1.045 73 E CA 0.101 56.328 56.400 -0.288 0.000 0.868 73 E CB 0.074 29.509 29.700 -0.442 0.000 0.885 73 E HN 0.610 nan 8.360 nan 0.000 0.505 74 F N -0.491 119.453 119.950 -0.010 0.000 2.746 74 F HA 0.338 4.865 4.527 0.000 0.000 0.320 74 F C 0.628 176.424 175.800 -0.006 0.000 1.097 74 F CA -0.492 57.503 58.000 -0.008 0.000 1.195 74 F CB 0.839 39.845 39.000 0.010 0.000 1.056 74 F HN -0.186 nan 8.300 nan 0.000 0.562 75 A N 2.969 125.865 122.820 0.128 0.000 2.540 75 A HA 0.497 4.817 4.320 0.000 0.000 0.340 75 A C -2.356 175.223 177.584 -0.007 0.000 1.424 75 A CA -1.505 50.565 52.037 0.055 0.000 0.940 75 A CB -0.570 18.457 19.000 0.045 0.000 1.149 75 A HN -0.088 nan 8.150 nan 0.000 0.505 76 P HA -0.035 nan 4.420 nan 0.000 0.261 76 P C 0.707 177.975 177.300 -0.054 0.000 1.203 76 P CA 0.519 63.597 63.100 -0.037 0.000 0.767 76 P CB 1.094 32.780 31.700 -0.023 0.000 0.785 77 T N 3.200 117.721 114.554 -0.055 0.000 2.978 77 T HA 0.040 4.390 4.350 0.000 0.000 0.262 77 T C 0.820 175.489 174.700 -0.052 0.000 1.063 77 T CA 0.772 62.833 62.100 -0.065 0.000 1.140 77 T CB 0.063 68.899 68.868 -0.053 0.000 0.886 77 T HN 0.355 nan 8.240 nan 0.000 0.470 78 R N 0.676 121.158 120.500 -0.030 0.000 2.740 78 R HA 0.499 4.839 4.340 0.000 0.000 0.282 78 R C -1.069 175.242 176.300 0.019 0.000 0.969 78 R CA -0.526 55.569 56.100 -0.008 0.000 0.918 78 R CB 1.907 32.206 30.300 -0.002 0.000 1.175 78 R HN 0.048 nan 8.270 nan 0.000 0.464 79 T N 2.835 117.407 114.554 0.031 0.000 2.832 79 T HA 0.208 4.558 4.350 0.000 0.000 0.313 79 T C -1.274 173.486 174.700 0.099 0.000 1.035 79 T CA -0.216 61.908 62.100 0.041 0.000 0.950 79 T CB -0.086 68.787 68.868 0.009 0.000 0.984 79 T HN 0.302 nan 8.240 nan 0.000 0.486 80 Y N 3.732 124.017 120.300 -0.024 0.000 2.549 80 Y HA 0.653 5.203 4.550 0.000 0.000 0.339 80 Y C 0.483 176.372 175.900 -0.017 0.000 1.053 80 Y CA -1.573 56.514 58.100 -0.020 0.000 1.105 80 Y CB 1.044 39.491 38.460 -0.022 0.000 1.258 80 Y HN 0.768 nan 8.280 nan 0.000 0.478 81 R N 0.000 119.829 120.500 -1.119 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.626 56.100 -0.791 0.000 0.921 81 R CB 0.000 29.860 30.300 -0.733 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535