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 1n32_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 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 R N 0.311 120.825 120.500 0.023 0.000 2.523 3 R HA 0.850 5.190 4.340 0.000 0.000 0.229 3 R C 0.014 176.327 176.300 0.022 0.000 1.265 3 R CA -0.543 55.574 56.100 0.027 0.000 1.081 3 R CB 0.543 30.867 30.300 0.040 0.000 1.540 3 R HN 0.296 nan 8.270 nan 0.000 0.560 4 S N -1.267 114.448 115.700 0.025 0.000 2.595 4 S HA 0.455 4.925 4.470 0.000 0.000 0.270 4 S C -1.345 173.271 174.600 0.027 0.000 1.145 4 S CA -0.672 57.541 58.200 0.021 0.000 0.825 4 S CB 1.062 64.270 63.200 0.014 0.000 1.107 4 S HN 0.548 nan 8.310 nan 0.000 0.461 5 L N 2.106 123.344 121.223 0.026 0.000 0.891 5 L HA -0.012 4.328 4.340 0.000 0.000 0.499 5 L C 0.558 177.450 176.870 0.037 0.000 0.809 5 L CA 0.129 54.990 54.840 0.035 0.000 1.607 5 L CB -0.932 41.158 42.059 0.053 0.000 1.379 5 L HN 1.007 nan 8.230 nan 0.000 0.300 6 K N 0.797 121.213 120.400 0.027 0.000 1.809 6 K HA -0.270 4.050 4.320 0.000 0.000 0.120 6 K C 0.261 176.877 176.600 0.027 0.000 0.992 6 K CA 2.333 58.635 56.287 0.025 0.000 0.392 6 K CB -0.678 31.837 32.500 0.024 0.000 0.626 6 K HN 0.348 nan 8.250 nan 0.000 0.910 7 K N 1.008 121.427 120.400 0.030 0.000 2.545 7 K HA 0.486 4.806 4.320 0.000 0.000 0.252 7 K C -0.340 176.282 176.600 0.038 0.000 0.948 7 K CA 0.041 56.346 56.287 0.029 0.000 0.827 7 K CB 1.660 34.173 32.500 0.022 0.000 1.128 7 K HN 0.900 nan 8.250 nan 0.000 0.429 8 G N 2.191 111.015 108.800 0.041 0.000 2.459 8 G HA2 -0.078 3.882 3.960 0.000 0.000 0.273 8 G HA3 -0.078 3.882 3.960 0.000 0.000 0.273 8 G C -0.425 174.520 174.900 0.074 0.000 1.070 8 G CA -0.611 44.518 45.100 0.048 0.000 1.287 8 G HN 0.422 nan 8.290 nan 0.000 0.642 9 V N 0.910 120.860 119.914 0.060 0.000 3.388 9 V HA 0.319 4.439 4.120 0.000 0.000 0.301 9 V C 0.789 176.959 176.094 0.126 0.000 1.160 9 V CA 0.696 63.047 62.300 0.085 0.000 1.277 9 V CB 0.789 32.639 31.823 0.045 0.000 1.018 9 V HN 0.773 nan 8.190 nan 0.000 0.504 10 F N 2.397 122.354 119.950 0.011 0.000 2.520 10 F HA 0.728 5.255 4.527 0.000 0.000 0.322 10 F C -0.587 175.217 175.800 0.007 0.000 1.103 10 F CA -0.453 57.553 58.000 0.011 0.000 0.926 10 F CB 1.729 40.740 39.000 0.019 0.000 1.154 10 F HN 0.217 nan 8.300 nan 0.000 0.453 11 V N 4.030 123.523 119.914 -0.701 0.000 2.752 11 V HA 0.175 4.295 4.120 0.000 0.000 0.302 11 V C -1.177 174.526 176.094 -0.651 0.000 1.133 11 V CA -1.080 60.975 62.300 -0.409 0.000 0.919 11 V CB 1.781 33.474 31.823 -0.217 0.000 1.026 11 V HN 0.636 nan 8.190 nan 0.000 0.429 12 D N 3.051 123.239 120.400 -0.353 0.000 2.458 12 D HA 0.145 4.785 4.640 0.000 0.000 0.243 12 D C 0.761 176.831 176.300 -0.382 0.000 1.146 12 D CA 0.241 54.056 54.000 -0.308 0.000 0.877 12 D CB 1.009 41.683 40.800 -0.210 0.000 1.176 12 D HN 0.575 nan 8.370 nan 0.000 0.461 13 D N 1.286 121.539 120.400 -0.245 0.000 2.156 13 D HA -0.247 4.393 4.640 0.000 0.000 0.190 13 D C 1.971 178.181 176.300 -0.150 0.000 0.998 13 D CA 1.446 55.356 54.000 -0.149 0.000 0.842 13 D CB -0.609 40.173 40.800 -0.029 0.000 0.974 13 D HN 0.689 nan 8.370 nan 0.000 0.447 14 H N 0.517 119.584 119.070 -0.005 0.000 2.437 14 H HA -0.140 4.416 4.556 0.000 0.000 0.296 14 H C 2.175 177.506 175.328 0.005 0.000 1.121 14 H CA 0.961 57.014 56.048 0.008 0.000 1.255 14 H CB -0.696 29.086 29.762 0.033 0.000 1.366 14 H HN 0.202 nan 8.280 nan 0.000 0.512 15 L N 0.167 121.127 121.223 -0.439 0.000 2.145 15 L HA -0.046 4.294 4.340 0.000 0.000 0.201 15 L C 2.464 179.241 176.870 -0.155 0.000 1.075 15 L CA 0.820 55.524 54.840 -0.227 0.000 0.773 15 L CB -0.490 41.403 42.059 -0.277 0.000 0.936 15 L HN 0.274 nan 8.230 nan 0.000 0.451 16 L N 1.531 122.645 121.223 -0.183 0.000 1.948 16 L HA -0.194 4.146 4.340 0.000 0.000 0.212 16 L C 2.135 178.951 176.870 -0.089 0.000 1.074 16 L CA 2.178 56.941 54.840 -0.128 0.000 0.753 16 L CB -1.082 40.889 42.059 -0.147 0.000 0.888 16 L HN 0.500 nan 8.230 nan 0.000 0.432 17 E N -0.291 119.862 120.200 -0.078 0.000 2.506 17 E HA -0.154 4.196 4.350 0.000 0.000 0.210 17 E C 1.225 177.805 176.600 -0.034 0.000 1.325 17 E CA 0.432 56.804 56.400 -0.047 0.000 1.273 17 E CB -0.354 29.325 29.700 -0.034 0.000 1.276 17 E HN 0.634 nan 8.360 nan 0.000 0.442 18 K N -0.049 120.322 120.400 -0.049 0.000 2.603 18 K HA 0.013 4.333 4.320 0.000 0.000 0.205 18 K C 1.607 178.157 176.600 -0.083 0.000 1.500 18 K CA 0.411 56.671 56.287 -0.045 0.000 1.059 18 K CB 0.439 32.924 32.500 -0.025 0.000 1.416 18 K HN 0.103 nan 8.250 nan 0.000 0.562 19 V N 2.499 122.348 119.914 -0.108 0.000 2.283 19 V HA -0.156 3.964 4.120 0.000 0.000 0.243 19 V C 2.037 178.072 176.094 -0.098 0.000 1.039 19 V CA 1.903 64.097 62.300 -0.176 0.000 1.016 19 V CB -0.193 31.538 31.823 -0.152 0.000 0.650 19 V HN 0.420 nan 8.190 nan 0.000 0.449 20 L N -0.536 120.664 121.223 -0.038 0.000 2.275 20 L HA 0.034 4.374 4.340 0.000 0.000 0.215 20 L C 2.168 179.038 176.870 -0.001 0.000 1.119 20 L CA 1.647 56.488 54.840 0.002 0.000 0.790 20 L CB -1.517 40.539 42.059 -0.006 0.000 0.919 20 L HN 0.232 nan 8.230 nan 0.000 0.443 21 E N 0.973 121.161 120.200 -0.020 0.000 2.268 21 E HA -0.054 4.296 4.350 0.000 0.000 0.195 21 E C 2.204 178.800 176.600 -0.008 0.000 0.995 21 E CA 1.132 57.523 56.400 -0.014 0.000 0.836 21 E CB -0.199 29.488 29.700 -0.020 0.000 0.763 21 E HN 0.638 nan 8.360 nan 0.000 0.491 22 L N 0.638 121.854 121.223 -0.012 0.000 2.307 22 L HA 0.006 4.346 4.340 0.000 0.000 0.211 22 L C 1.899 178.809 176.870 0.066 0.000 1.099 22 L CA 0.288 55.136 54.840 0.012 0.000 0.816 22 L CB -0.319 41.721 42.059 -0.032 0.000 0.952 22 L HN -0.023 nan 8.230 nan 0.000 0.455 23 N N 1.117 119.866 118.700 0.081 0.000 2.142 23 N HA -0.128 4.612 4.740 0.000 0.000 0.186 23 N C 1.996 177.529 175.510 0.038 0.000 1.023 23 N CA 1.503 54.600 53.050 0.079 0.000 0.852 23 N CB -0.187 38.345 38.487 0.075 0.000 0.998 23 N HN 0.292 nan 8.380 nan 0.000 0.424 24 A N 1.817 124.653 122.820 0.025 0.000 1.917 24 A HA -0.145 4.175 4.320 0.000 0.000 0.219 24 A C 1.748 179.339 177.584 0.013 0.000 1.182 24 A CA 1.400 53.445 52.037 0.014 0.000 0.633 24 A CB -0.368 18.637 19.000 0.008 0.000 0.819 24 A HN 0.272 nan 8.150 nan 0.000 0.448 25 K N -0.640 119.769 120.400 0.016 0.000 2.589 25 K HA 0.291 4.611 4.320 0.000 0.000 0.204 25 K C 1.181 177.792 176.600 0.017 0.000 1.029 25 K CA 0.363 56.658 56.287 0.013 0.000 1.177 25 K CB -0.249 32.258 32.500 0.011 0.000 0.902 25 K HN 0.653 nan 8.250 nan 0.000 0.501 26 G N 1.415 110.227 108.800 0.020 0.000 4.315 26 G HA2 -0.227 3.733 3.960 0.000 0.000 0.280 26 G HA3 -0.227 3.733 3.960 0.000 0.000 0.280 26 G C -0.469 174.450 174.900 0.032 0.000 1.649 26 G CA -0.319 44.791 45.100 0.017 0.000 1.108 26 G HN 0.300 nan 8.290 nan 0.000 0.667 27 E N 0.390 120.613 120.200 0.038 0.000 2.372 27 E HA 0.542 4.892 4.350 0.000 0.000 0.279 27 E C -0.440 176.203 176.600 0.072 0.000 0.946 27 E CA -0.603 55.839 56.400 0.071 0.000 0.769 27 E CB 2.362 32.070 29.700 0.014 0.000 1.230 27 E HN 0.615 nan 8.360 nan 0.000 0.442 28 K N 1.055 121.530 120.400 0.124 0.000 2.450 28 K HA 0.599 4.919 4.320 0.000 0.000 0.248 28 K C -0.651 175.981 176.600 0.054 0.000 1.056 28 K CA -0.563 55.761 56.287 0.061 0.000 0.974 28 K CB 1.108 33.617 32.500 0.015 0.000 1.334 28 K HN 0.317 nan 8.250 nan 0.000 0.516 29 R N 1.941 122.448 120.500 0.011 0.000 2.539 29 R HA 0.312 4.652 4.340 0.000 0.000 0.295 29 R C -1.441 174.841 176.300 -0.030 0.000 1.138 29 R CA -0.835 55.258 56.100 -0.012 0.000 0.936 29 R CB 1.167 31.453 30.300 -0.023 0.000 1.182 29 R HN 0.536 nan 8.270 nan 0.000 0.459 30 L N 4.077 125.277 121.223 -0.038 0.000 1.152 30 L HA -0.192 4.148 4.340 0.000 0.000 0.395 30 L C -1.405 175.421 176.870 -0.074 0.000 1.003 30 L CA 0.844 55.650 54.840 -0.057 0.000 1.222 30 L CB -0.063 41.963 42.059 -0.055 0.000 0.742 30 L HN 0.663 nan 8.230 nan 0.000 0.402 31 I N 3.882 124.395 120.570 -0.095 0.000 3.690 31 I HA 0.673 4.843 4.170 0.000 0.000 0.280 31 I C 0.008 176.025 176.117 -0.167 0.000 1.145 31 I CA -0.297 60.933 61.300 -0.117 0.000 1.144 31 I CB 1.664 39.590 38.000 -0.124 0.000 1.378 31 I HN 0.740 nan 8.210 nan 0.000 0.478 32 K N 0.056 120.338 120.400 -0.198 0.000 2.385 32 K HA 0.334 4.654 4.320 0.000 0.000 0.341 32 K C -1.332 175.057 176.600 -0.350 0.000 1.328 32 K CA -0.396 55.663 56.287 -0.380 0.000 1.154 32 K CB 0.605 32.705 32.500 -0.666 0.000 1.409 32 K HN 0.590 nan 8.250 nan 0.000 0.464 33 T N 0.857 115.272 114.554 -0.232 0.000 2.949 33 T HA 0.503 4.853 4.350 0.000 0.000 0.287 33 T C -0.537 174.125 174.700 -0.062 0.000 1.034 33 T CA -0.564 61.541 62.100 0.007 0.000 1.018 33 T CB 0.826 69.781 68.868 0.145 0.000 1.135 33 T HN 0.709 nan 8.240 nan 0.000 0.532 34 W N 0.941 122.355 121.300 0.189 0.000 2.975 34 W HA 0.285 4.945 4.660 -0.000 0.000 0.316 34 W C 1.049 177.700 176.519 0.219 0.000 1.131 34 W CA -0.420 57.047 57.345 0.203 0.000 1.624 34 W CB 0.364 29.873 29.460 0.082 0.000 1.038 34 W HN 0.507 nan 8.180 nan 0.000 0.571 35 S N 2.526 118.487 115.700 0.435 0.000 2.955 35 S HA 0.117 4.587 4.470 0.000 0.000 0.294 35 S C 1.369 176.114 174.600 0.242 0.000 1.198 35 S CA -0.441 57.969 58.200 0.350 0.000 1.008 35 S CB -0.077 63.376 63.200 0.422 0.000 1.279 35 S HN 0.245 nan 8.310 nan 0.000 0.508 36 R N 2.953 123.582 120.500 0.216 0.000 2.313 36 R HA 0.190 4.530 4.340 0.000 0.000 0.199 36 R C 1.176 177.576 176.300 0.165 0.000 0.958 36 R CA -0.198 56.005 56.100 0.172 0.000 1.047 36 R CB -0.131 30.265 30.300 0.159 0.000 0.955 36 R HN 0.294 nan 8.270 nan 0.000 0.481 37 R N 1.921 122.528 120.500 0.179 0.000 2.237 37 R HA 0.015 4.355 4.340 0.000 0.000 0.219 37 R C 0.509 176.947 176.300 0.230 0.000 1.080 37 R CA 0.813 57.012 56.100 0.165 0.000 0.995 37 R CB -0.253 30.131 30.300 0.140 0.000 0.875 37 R HN 0.390 nan 8.270 nan 0.000 0.462 38 S N 0.187 116.023 115.700 0.227 0.000 2.564 38 S HA 0.156 4.626 4.470 0.000 0.000 0.278 38 S C 0.173 174.868 174.600 0.159 0.000 1.333 38 S CA -0.511 57.812 58.200 0.205 0.000 1.048 38 S CB 1.413 64.660 63.200 0.079 0.000 0.900 38 S HN -0.008 nan 8.310 nan 0.000 0.505 39 T N 3.340 117.984 114.554 0.151 0.000 2.899 39 T HA 0.351 4.701 4.350 0.000 0.000 0.295 39 T C 0.523 175.257 174.700 0.057 0.000 1.033 39 T CA -0.401 61.766 62.100 0.112 0.000 1.084 39 T CB 0.168 69.098 68.868 0.103 0.000 0.979 39 T HN 0.564 nan 8.240 nan 0.000 0.532 40 I N 2.060 122.658 120.570 0.046 0.000 2.662 40 I HA 0.469 4.639 4.170 0.000 0.000 0.291 40 I C -0.299 175.813 176.117 -0.008 0.000 1.046 40 I CA -0.472 60.829 61.300 0.003 0.000 1.361 40 I CB 1.083 39.065 38.000 -0.031 0.000 1.429 40 I HN 0.242 nan 8.210 nan 0.000 0.558 41 V N 4.800 124.706 119.914 -0.013 0.000 3.087 41 V HA 0.209 4.329 4.120 0.000 0.000 0.306 41 V C -2.056 174.032 176.094 -0.009 0.000 1.187 41 V CA -1.125 61.167 62.300 -0.014 0.000 0.999 41 V CB 1.716 33.531 31.823 -0.014 0.000 1.049 41 V HN 0.492 nan 8.190 nan 0.000 0.431 42 P HA -0.183 nan 4.420 nan 0.000 0.219 42 P C 1.225 178.526 177.300 0.001 0.000 1.145 42 P CA 1.279 64.371 63.100 -0.014 0.000 0.813 42 P CB 0.242 31.932 31.700 -0.017 0.000 0.771 43 E N -1.259 118.950 120.200 0.015 0.000 2.204 43 E HA -0.141 4.209 4.350 0.000 0.000 0.195 43 E C 1.741 178.413 176.600 0.119 0.000 0.990 43 E CA 1.221 57.648 56.400 0.045 0.000 0.821 43 E CB -0.690 29.028 29.700 0.031 0.000 0.750 43 E HN 0.443 nan 8.360 nan 0.000 0.477 44 M N 0.369 120.036 119.600 0.112 0.000 2.486 44 M HA 0.019 4.499 4.480 0.000 0.000 0.264 44 M C 0.477 176.840 176.300 0.105 0.000 1.125 44 M CA 0.018 55.454 55.300 0.227 0.000 1.144 44 M CB 0.459 33.125 32.600 0.110 0.000 1.353 44 M HN -0.256 nan 8.290 nan 0.000 0.466 45 V N 2.089 122.008 119.914 0.008 0.000 2.717 45 V HA -0.047 4.073 4.120 0.000 0.000 0.302 45 V C 1.336 177.386 176.094 -0.073 0.000 1.097 45 V CA 1.417 63.700 62.300 -0.029 0.000 1.262 45 V CB -1.072 30.724 31.823 -0.044 0.000 0.846 45 V HN 0.851 nan 8.190 nan 0.000 0.485 46 G N 2.807 111.639 108.800 0.052 0.000 2.254 46 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 46 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 46 G C 0.280 175.183 174.900 0.005 0.000 1.003 46 G CA 0.160 45.311 45.100 0.085 0.000 0.622 46 G HN 0.736 nan 8.290 nan 0.000 0.507 47 H N 0.427 119.548 119.070 0.086 0.000 2.309 47 H HA 0.633 5.189 4.556 0.000 0.000 0.341 47 H C -0.066 175.256 175.328 -0.009 0.000 1.677 47 H CA 1.072 57.123 56.048 0.005 0.000 1.440 47 H CB 0.607 30.365 29.762 -0.005 0.000 1.693 47 H HN 0.139 nan 8.280 nan 0.000 0.608 48 T N 1.876 116.498 114.554 0.114 0.000 3.187 48 T HA 0.282 4.632 4.350 0.000 0.000 0.328 48 T C -0.390 174.308 174.700 -0.002 0.000 0.951 48 T CA -0.532 61.579 62.100 0.019 0.000 1.049 48 T CB 0.092 68.910 68.868 -0.084 0.000 1.015 48 T HN 0.180 nan 8.240 nan 0.000 0.461 49 I N 2.678 123.250 120.570 0.003 0.000 2.331 49 I HA 0.601 4.771 4.170 0.000 0.000 0.292 49 I C 0.672 176.772 176.117 -0.028 0.000 0.998 49 I CA -0.675 60.605 61.300 -0.032 0.000 1.267 49 I CB 1.237 39.220 38.000 -0.027 0.000 1.386 49 I HN 0.661 nan 8.210 nan 0.000 0.476 50 A N 6.847 129.624 122.820 -0.072 0.000 2.343 50 A HA 0.597 4.917 4.320 0.000 0.000 0.305 50 A C -0.170 177.396 177.584 -0.029 0.000 1.308 50 A CA -0.449 51.556 52.037 -0.054 0.000 0.949 50 A CB -0.204 18.719 19.000 -0.129 0.000 1.148 50 A HN 0.492 nan 8.150 nan 0.000 0.545 51 V N 3.187 123.134 119.914 0.055 0.000 2.509 51 V HA 0.130 4.250 4.120 0.000 0.000 0.284 51 V C -0.125 176.065 176.094 0.160 0.000 1.047 51 V CA -0.436 61.920 62.300 0.094 0.000 0.952 51 V CB 0.882 32.767 31.823 0.103 0.000 0.988 51 V HN 0.734 nan 8.190 nan 0.000 0.469 52 Y N 4.813 125.098 120.300 -0.026 0.000 2.316 52 Y HA 0.261 4.811 4.550 -0.000 0.000 0.331 52 Y C 1.201 177.077 175.900 -0.040 0.000 1.083 52 Y CA -1.066 56.950 58.100 -0.140 0.000 1.206 52 Y CB 1.085 39.340 38.460 -0.341 0.000 1.195 52 Y HN 0.801 nan 8.280 nan 0.000 0.497 53 N N 2.043 120.502 118.700 -0.403 0.000 2.325 53 N HA 0.227 4.967 4.740 0.000 0.000 0.182 53 N C 1.039 176.275 175.510 -0.457 0.000 1.088 53 N CA 0.673 53.544 53.050 -0.299 0.000 0.879 53 N CB 0.724 39.091 38.487 -0.200 0.000 0.983 53 N HN 0.838 nan 8.380 nan 0.000 0.471 54 G N -0.222 107.917 108.800 -1.103 0.000 2.296 54 G HA2 -0.233 3.727 3.960 0.000 0.000 0.188 54 G HA3 -0.233 3.727 3.960 0.000 0.000 0.188 54 G C 0.647 175.094 174.900 -0.754 0.000 1.000 54 G CA 0.248 44.858 45.100 -0.816 0.000 0.672 54 G HN 0.453 nan 8.290 nan 0.000 0.483 55 K N -0.880 119.046 120.400 -0.790 0.000 2.550 55 K HA 0.293 4.613 4.320 0.000 0.000 0.205 55 K C 0.149 176.664 176.600 -0.143 0.000 1.429 55 K CA 0.280 56.399 56.287 -0.280 0.000 0.997 55 K CB 0.394 32.803 32.500 -0.150 0.000 1.328 55 K HN 0.252 nan 8.250 nan 0.000 0.546 56 Q N -0.133 119.503 119.800 -0.272 0.000 2.544 56 Q HA 0.279 4.619 4.340 0.000 0.000 0.291 56 Q C -1.277 174.694 176.000 -0.047 0.000 1.068 56 Q CA -0.666 55.099 55.803 -0.064 0.000 0.785 56 Q CB 1.545 30.265 28.738 -0.029 0.000 1.481 56 Q HN 0.203 nan 8.270 nan 0.000 0.430 57 H N 0.984 120.122 119.070 0.113 0.000 2.623 57 H HA 0.361 4.917 4.556 0.000 0.000 0.299 57 H C -0.394 174.935 175.328 0.001 0.000 1.052 57 H CA -0.301 55.765 56.048 0.030 0.000 1.231 57 H CB 0.851 30.577 29.762 -0.061 0.000 1.389 57 H HN 0.313 nan 8.280 nan 0.000 0.469 58 V N 2.943 122.929 119.914 0.121 0.000 2.439 58 V HA 0.427 4.547 4.120 0.000 0.000 0.282 58 V C -2.402 173.730 176.094 0.063 0.000 1.039 58 V CA -2.382 59.964 62.300 0.076 0.000 0.913 58 V CB 1.622 33.483 31.823 0.062 0.000 0.983 58 V HN 0.460 nan 8.190 nan 0.000 0.460 59 P HA 0.192 nan 4.420 nan 0.000 0.271 59 P C -0.563 176.776 177.300 0.064 0.000 1.233 59 P CA 0.105 63.227 63.100 0.036 0.000 0.764 59 P CB 1.271 32.986 31.700 0.024 0.000 0.825 60 V N 5.992 125.943 119.914 0.063 0.000 2.289 60 V HA 0.147 4.267 4.120 0.000 0.000 0.272 60 V C 0.148 176.304 176.094 0.104 0.000 1.026 60 V CA -0.946 61.403 62.300 0.082 0.000 0.807 60 V CB 0.275 32.132 31.823 0.057 0.000 1.044 60 V HN 0.516 nan 8.190 nan 0.000 0.443 61 Y N 4.538 124.824 120.300 -0.022 0.000 2.677 61 Y HA 0.252 4.802 4.550 0.000 0.000 0.335 61 Y C 0.275 176.126 175.900 -0.082 0.000 1.162 61 Y CA -0.394 57.687 58.100 -0.033 0.000 1.483 61 Y CB 0.667 39.121 38.460 -0.011 0.000 1.209 61 Y HN 0.496 nan 8.280 nan 0.000 0.528 62 I N 5.805 126.514 120.570 0.232 0.000 2.472 62 I HA 0.164 4.334 4.170 0.000 0.000 0.290 62 I C -0.125 175.887 176.117 -0.175 0.000 1.016 62 I CA 0.552 61.819 61.300 -0.056 0.000 1.348 62 I CB 1.484 39.476 38.000 -0.013 0.000 1.417 62 I HN 0.593 nan 8.210 nan 0.000 0.521 63 T N 4.318 118.744 114.554 -0.213 0.000 2.883 63 T HA 0.184 4.534 4.350 0.000 0.000 0.296 63 T C 0.635 175.265 174.700 -0.117 0.000 1.117 63 T CA -0.439 61.535 62.100 -0.209 0.000 1.006 63 T CB 1.689 70.410 68.868 -0.245 0.000 1.191 63 T HN 0.522 nan 8.240 nan 0.000 0.508 64 E N 1.906 122.051 120.200 -0.093 0.000 2.171 64 E HA -0.195 4.155 4.350 0.000 0.000 0.197 64 E C 1.786 178.357 176.600 -0.047 0.000 0.997 64 E CA 1.886 58.249 56.400 -0.062 0.000 0.810 64 E CB -0.147 29.523 29.700 -0.051 0.000 0.738 64 E HN 0.597 nan 8.360 nan 0.000 0.467 65 N N 0.302 118.982 118.700 -0.034 0.000 2.520 65 N HA -0.163 4.577 4.740 0.000 0.000 0.185 65 N C 1.367 176.905 175.510 0.047 0.000 1.068 65 N CA 1.295 54.349 53.050 0.007 0.000 0.911 65 N CB -0.339 38.165 38.487 0.028 0.000 0.961 65 N HN 0.467 nan 8.380 nan 0.000 0.446 66 M N -2.090 117.530 119.600 0.033 0.000 2.589 66 M HA 0.352 4.832 4.480 0.000 0.000 0.344 66 M C 0.452 176.720 176.300 -0.053 0.000 1.168 66 M CA -0.223 55.148 55.300 0.119 0.000 0.956 66 M CB 0.521 33.217 32.600 0.159 0.000 1.370 66 M HN -0.268 nan 8.290 nan 0.000 0.518 67 V N 1.276 121.133 119.914 -0.096 0.000 2.688 67 V HA -0.133 3.987 4.120 0.000 0.000 0.256 67 V C 2.343 178.377 176.094 -0.101 0.000 1.084 67 V CA 2.362 64.609 62.300 -0.088 0.000 1.103 67 V CB -0.984 30.798 31.823 -0.068 0.000 0.688 67 V HN 0.797 nan 8.190 nan 0.000 0.480 68 G N -1.839 106.836 108.800 -0.209 0.000 2.545 68 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 68 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 68 G C 0.628 175.479 174.900 -0.081 0.000 1.144 68 G CA -0.212 44.784 45.100 -0.174 0.000 0.813 68 G HN 0.539 nan 8.290 nan 0.000 0.531 69 H N 0.776 119.938 119.070 0.153 0.000 2.836 69 H HA 0.254 4.810 4.556 0.000 0.000 0.368 69 H C -0.029 175.437 175.328 0.230 0.000 1.164 69 H CA 0.330 56.517 56.048 0.232 0.000 1.425 69 H CB 0.588 30.617 29.762 0.446 0.000 1.414 69 H HN 0.105 nan 8.280 nan 0.000 0.614 70 K N 1.661 122.284 120.400 0.370 0.000 2.156 70 K HA 0.176 4.496 4.320 0.000 0.000 0.271 70 K C 1.531 178.331 176.600 0.334 0.000 0.995 70 K CA -0.567 55.879 56.287 0.265 0.000 0.890 70 K CB 1.577 34.192 32.500 0.192 0.000 1.073 70 K HN 0.368 nan 8.250 nan 0.000 0.454 71 L N 1.616 122.979 121.223 0.234 0.000 2.082 71 L HA -0.344 3.996 4.340 0.000 0.000 0.223 71 L C 2.280 179.343 176.870 0.322 0.000 1.086 71 L CA 1.963 56.942 54.840 0.231 0.000 0.793 71 L CB -0.906 41.231 42.059 0.130 0.000 0.896 71 L HN 1.044 nan 8.230 nan 0.000 0.441 72 G N -0.591 108.342 108.800 0.221 0.000 2.503 72 G HA2 -0.282 3.678 3.960 0.000 0.000 0.221 72 G HA3 -0.282 3.678 3.960 0.000 0.000 0.221 72 G C 1.302 176.274 174.900 0.121 0.000 1.131 72 G CA 0.925 46.118 45.100 0.155 0.000 0.756 72 G HN 0.525 nan 8.290 nan 0.000 0.572 73 E N -0.552 119.720 120.200 0.120 0.000 2.396 73 E HA -0.072 4.278 4.350 0.000 0.000 0.200 73 E C 1.030 177.360 176.600 -0.449 0.000 1.023 73 E CA 0.483 56.773 56.400 -0.183 0.000 0.857 73 E CB -0.138 29.365 29.700 -0.328 0.000 0.775 73 E HN 0.644 nan 8.360 nan 0.000 0.525 74 F N -0.849 119.105 119.950 0.008 0.000 2.706 74 F HA 0.331 4.858 4.527 0.000 0.000 0.313 74 F C 0.608 176.416 175.800 0.013 0.000 1.096 74 F CA -0.374 57.632 58.000 0.010 0.000 1.219 74 F CB 0.944 39.963 39.000 0.032 0.000 1.051 74 F HN -0.191 nan 8.300 nan 0.000 0.568 75 A N 2.215 125.120 122.820 0.141 0.000 2.842 75 A HA 0.485 4.805 4.320 0.000 0.000 0.339 75 A C -2.499 175.097 177.584 0.019 0.000 1.177 75 A CA -1.406 50.679 52.037 0.079 0.000 0.797 75 A CB -0.437 18.615 19.000 0.087 0.000 1.094 75 A HN -0.108 nan 8.150 nan 0.000 0.474 76 P HA -0.001 nan 4.420 nan 0.000 0.260 76 P C 0.933 178.214 177.300 -0.031 0.000 1.185 76 P CA 0.585 63.670 63.100 -0.025 0.000 0.763 76 P CB 0.913 32.599 31.700 -0.024 0.000 0.776 77 T N 3.448 117.981 114.554 -0.035 0.000 2.622 77 T HA -0.113 4.237 4.350 0.000 0.000 0.266 77 T C 1.116 175.791 174.700 -0.041 0.000 1.047 77 T CA 1.263 63.335 62.100 -0.046 0.000 1.159 77 T CB -0.098 68.748 68.868 -0.035 0.000 0.863 77 T HN 0.486 nan 8.240 nan 0.000 0.422 78 R N 0.719 121.206 120.500 -0.021 0.000 2.541 78 R HA 0.513 4.853 4.340 0.000 0.000 0.263 78 R C -0.490 175.821 176.300 0.019 0.000 1.112 78 R CA -0.279 55.821 56.100 -0.001 0.000 1.170 78 R CB 0.561 30.867 30.300 0.009 0.000 1.167 78 R HN 0.071 nan 8.270 nan 0.000 0.582 79 T N 1.208 115.787 114.554 0.041 0.000 2.847 79 T HA 0.283 4.633 4.350 0.000 0.000 0.291 79 T C -1.616 173.151 174.700 0.111 0.000 0.998 79 T CA -0.541 61.590 62.100 0.050 0.000 0.967 79 T CB 0.506 69.383 68.868 0.014 0.000 0.954 79 T HN 0.409 nan 8.240 nan 0.000 0.441 80 Y N 4.483 124.770 120.300 -0.021 0.000 2.391 80 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 80 Y C 0.380 176.270 175.900 -0.015 0.000 0.965 80 Y CA -1.113 56.977 58.100 -0.018 0.000 1.067 80 Y CB 0.967 39.415 38.460 -0.020 0.000 1.199 80 Y HN 0.779 nan 8.280 nan 0.000 0.450 81 R N 0.000 119.932 120.500 -0.946 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.657 56.100 -0.739 0.000 0.921 81 R CB 0.000 29.643 30.300 -1.094 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535