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 1ibk_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 0.017 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 nan 31.700 nan 0.000 0.726 3 R N 0.538 121.053 120.500 0.024 0.000 3.016 3 R HA 0.530 4.870 4.340 0.000 0.000 0.285 3 R C 0.367 176.680 176.300 0.022 0.000 1.041 3 R CA 1.217 57.333 56.100 0.027 0.000 1.196 3 R CB 0.281 30.605 30.300 0.040 0.000 1.160 3 R HN 0.623 nan 8.270 nan 0.000 0.530 4 S N -0.581 115.133 115.700 0.022 0.000 2.545 4 S HA 0.254 4.724 4.470 0.000 0.000 0.259 4 S C -0.253 174.359 174.600 0.021 0.000 1.092 4 S CA -0.895 57.316 58.200 0.019 0.000 1.054 4 S CB 0.496 63.704 63.200 0.014 0.000 1.146 4 S HN 0.512 nan 8.310 nan 0.000 0.447 5 L N 1.973 123.213 121.223 0.028 0.000 2.541 5 L HA 0.522 4.862 4.340 0.000 0.000 0.187 5 L C 1.390 178.281 176.870 0.035 0.000 1.098 5 L CA -0.026 54.836 54.840 0.036 0.000 0.846 5 L CB -0.241 41.850 42.059 0.053 0.000 1.151 5 L HN 0.881 nan 8.230 nan 0.000 0.492 6 K N -0.626 119.794 120.400 0.032 0.000 8.078 6 K HA -0.075 4.245 4.320 0.000 0.000 0.189 6 K C -0.935 175.682 176.600 0.027 0.000 1.600 6 K CA 0.500 56.803 56.287 0.027 0.000 0.932 6 K CB -0.543 31.974 32.500 0.027 0.000 0.360 6 K HN 0.134 nan 8.250 nan 0.000 0.421 7 K N 0.758 121.177 120.400 0.031 0.000 2.690 7 K HA 0.578 4.898 4.320 0.000 0.000 0.243 7 K C -0.583 176.037 176.600 0.034 0.000 0.982 7 K CA -0.079 56.225 56.287 0.027 0.000 0.955 7 K CB 1.760 34.272 32.500 0.021 0.000 1.185 7 K HN 0.724 nan 8.250 nan 0.000 0.467 8 G N 1.979 110.801 108.800 0.036 0.000 2.798 8 G HA2 -0.136 3.824 3.960 0.000 0.000 0.658 8 G HA3 -0.136 3.824 3.960 0.000 0.000 0.658 8 G C -0.333 174.607 174.900 0.068 0.000 1.148 8 G CA -0.427 44.695 45.100 0.038 0.000 1.200 8 G HN 0.462 nan 8.290 nan 0.000 0.519 9 V N 2.228 122.179 119.914 0.062 0.000 4.119 9 V HA 0.702 4.822 4.120 0.000 0.000 0.286 9 V C 0.687 176.883 176.094 0.171 0.000 0.996 9 V CA 1.083 63.444 62.300 0.102 0.000 1.027 9 V CB 1.020 32.886 31.823 0.072 0.000 1.193 9 V HN 1.297 nan 8.190 nan 0.000 0.454 10 F N -0.731 119.228 119.950 0.016 0.000 2.604 10 F HA 0.613 5.140 4.527 0.000 0.000 0.316 10 F C -1.107 174.705 175.800 0.020 0.000 1.136 10 F CA -0.549 57.460 58.000 0.015 0.000 0.989 10 F CB 1.799 40.810 39.000 0.019 0.000 1.258 10 F HN 0.187 nan 8.300 nan 0.000 0.451 11 V N 3.829 123.571 119.914 -0.287 0.000 2.653 11 V HA 0.171 4.291 4.120 0.000 0.000 0.298 11 V C -1.261 174.650 176.094 -0.305 0.000 1.097 11 V CA -1.030 61.230 62.300 -0.066 0.000 0.908 11 V CB 1.735 33.531 31.823 -0.045 0.000 1.024 11 V HN 0.668 nan 8.190 nan 0.000 0.435 12 D N 3.970 124.365 120.400 -0.008 0.000 2.479 12 D HA 0.037 4.677 4.640 0.000 0.000 0.257 12 D C 1.210 177.366 176.300 -0.240 0.000 1.230 12 D CA 0.355 54.283 54.000 -0.119 0.000 0.912 12 D CB 0.776 41.646 40.800 0.117 0.000 1.130 12 D HN 0.802 nan 8.370 nan 0.000 0.515 13 D N 2.826 123.023 120.400 -0.339 0.000 2.276 13 D HA -0.329 4.311 4.640 0.000 0.000 0.200 13 D C 1.134 177.352 176.300 -0.136 0.000 1.004 13 D CA 1.514 55.374 54.000 -0.233 0.000 0.898 13 D CB -0.213 40.452 40.800 -0.224 0.000 0.906 13 D HN 0.510 nan 8.370 nan 0.000 0.457 14 H N 1.128 120.181 119.070 -0.028 0.000 2.708 14 H HA -0.178 4.378 4.556 0.000 0.000 0.294 14 H C 2.292 177.602 175.328 -0.030 0.000 1.048 14 H CA 2.042 58.076 56.048 -0.023 0.000 1.090 14 H CB -1.095 28.668 29.762 0.002 0.000 1.475 14 H HN 0.327 nan 8.280 nan 0.000 0.721 15 L N 0.099 121.414 121.223 0.154 0.000 2.450 15 L HA -0.007 4.333 4.340 0.000 0.000 0.224 15 L C 2.329 179.191 176.870 -0.014 0.000 1.149 15 L CA 0.966 55.834 54.840 0.046 0.000 0.816 15 L CB -1.538 40.551 42.059 0.051 0.000 0.932 15 L HN 0.100 nan 8.230 nan 0.000 0.449 16 L N 1.381 122.595 121.223 -0.014 0.000 1.971 16 L HA -0.118 4.222 4.340 0.000 0.000 0.208 16 L C 2.780 179.623 176.870 -0.046 0.000 1.083 16 L CA 2.030 56.844 54.840 -0.043 0.000 0.753 16 L CB -1.062 40.959 42.059 -0.064 0.000 0.893 16 L HN 0.581 nan 8.230 nan 0.000 0.436 17 E N -0.407 119.766 120.200 -0.044 0.000 2.219 17 E HA -0.333 4.017 4.350 0.000 0.000 0.198 17 E C 2.055 178.636 176.600 -0.032 0.000 0.998 17 E CA 1.882 58.260 56.400 -0.037 0.000 0.818 17 E CB -0.563 29.116 29.700 -0.035 0.000 0.741 17 E HN 0.569 nan 8.360 nan 0.000 0.477 18 K N 0.662 121.045 120.400 -0.030 0.000 2.365 18 K HA -0.013 4.307 4.320 0.000 0.000 0.197 18 K C 1.905 178.458 176.600 -0.079 0.000 1.042 18 K CA 0.721 56.984 56.287 -0.038 0.000 0.987 18 K CB 0.354 32.841 32.500 -0.021 0.000 0.779 18 K HN 0.171 nan 8.250 nan 0.000 0.484 19 V N 1.145 120.994 119.914 -0.108 0.000 2.436 19 V HA -0.108 4.012 4.120 0.000 0.000 0.240 19 V C 1.679 177.702 176.094 -0.117 0.000 1.040 19 V CA 0.839 63.010 62.300 -0.215 0.000 1.052 19 V CB -0.049 31.604 31.823 -0.283 0.000 0.707 19 V HN 0.353 nan 8.190 nan 0.000 0.469 20 L N 0.315 121.509 121.223 -0.049 0.000 2.549 20 L HA 0.009 4.349 4.340 0.000 0.000 0.230 20 L C 2.125 178.996 176.870 0.002 0.000 1.162 20 L CA 2.096 56.937 54.840 0.002 0.000 0.834 20 L CB -1.675 40.383 42.059 -0.002 0.000 0.947 20 L HN 0.539 nan 8.230 nan 0.000 0.452 21 E N 0.857 121.047 120.200 -0.017 0.000 2.112 21 E HA -0.103 4.247 4.350 0.000 0.000 0.190 21 E C 1.959 178.561 176.600 0.003 0.000 0.979 21 E CA 0.789 57.182 56.400 -0.011 0.000 0.814 21 E CB -0.063 29.624 29.700 -0.022 0.000 0.762 21 E HN 0.692 nan 8.360 nan 0.000 0.460 22 L N 0.730 121.958 121.223 0.008 0.000 2.492 22 L HA 0.051 4.391 4.340 0.000 0.000 0.223 22 L C 0.652 177.576 176.870 0.091 0.000 1.132 22 L CA 0.003 54.873 54.840 0.050 0.000 0.850 22 L CB -0.226 41.875 42.059 0.070 0.000 0.966 22 L HN -0.050 nan 8.230 nan 0.000 0.454 23 N N 0.915 119.665 118.700 0.083 0.000 3.243 23 N HA 0.262 5.002 4.740 0.000 0.000 0.310 23 N C 0.545 176.079 175.510 0.040 0.000 1.313 23 N CA 0.485 53.583 53.050 0.080 0.000 1.204 23 N CB 0.666 39.201 38.487 0.080 0.000 1.483 23 N HN 0.307 nan 8.380 nan 0.000 0.553 24 A N -0.517 122.323 122.820 0.032 0.000 1.586 24 A HA 0.074 4.394 4.320 0.000 0.000 0.194 24 A C 1.130 178.723 177.584 0.014 0.000 1.991 24 A CA -0.111 51.937 52.037 0.018 0.000 1.590 24 A CB 0.132 19.140 19.000 0.012 0.000 1.564 24 A HN 0.168 nan 8.150 nan 0.000 0.295 25 K N 0.532 120.943 120.400 0.018 0.000 2.404 25 K HA 0.522 4.842 4.320 0.000 0.000 0.194 25 K C 1.121 177.729 176.600 0.012 0.000 1.023 25 K CA 0.975 57.270 56.287 0.012 0.000 1.094 25 K CB 0.686 33.192 32.500 0.011 0.000 0.841 25 K HN 1.004 nan 8.250 nan 0.000 0.523 26 G N 0.498 109.309 108.800 0.018 0.000 2.145 26 G HA2 -0.133 3.827 3.960 0.000 0.000 0.203 26 G HA3 -0.133 3.827 3.960 0.000 0.000 0.203 26 G C -1.479 173.430 174.900 0.016 0.000 1.096 26 G CA -0.724 44.380 45.100 0.007 0.000 1.282 26 G HN 0.034 nan 8.290 nan 0.000 0.474 27 E N 1.263 121.468 120.200 0.007 0.000 2.761 27 E HA 0.273 4.623 4.350 0.000 0.000 0.266 27 E C -0.181 176.456 176.600 0.062 0.000 1.097 27 E CA -0.572 55.836 56.400 0.014 0.000 0.773 27 E CB 1.593 31.198 29.700 -0.159 0.000 1.453 27 E HN 0.651 nan 8.360 nan 0.000 0.388 28 K N 1.979 122.445 120.400 0.111 0.000 2.508 28 K HA -0.009 4.311 4.320 0.000 0.000 0.273 28 K C -0.194 176.436 176.600 0.051 0.000 0.964 28 K CA 0.318 56.639 56.287 0.058 0.000 0.948 28 K CB 0.672 33.193 32.500 0.036 0.000 0.917 28 K HN 0.279 nan 8.250 nan 0.000 0.512 29 R N 3.619 124.125 120.500 0.010 0.000 2.229 29 R HA 0.369 4.709 4.340 0.000 0.000 0.328 29 R C -0.614 175.678 176.300 -0.013 0.000 1.009 29 R CA -0.665 55.428 56.100 -0.012 0.000 0.864 29 R CB 0.397 30.684 30.300 -0.023 0.000 1.085 29 R HN 0.574 nan 8.270 nan 0.000 0.453 30 L N 3.641 124.854 121.223 -0.018 0.000 0.735 30 L HA -0.207 4.133 4.340 0.000 0.000 0.364 30 L C -1.012 175.844 176.870 -0.024 0.000 1.004 30 L CA 0.309 55.137 54.840 -0.021 0.000 1.222 30 L CB -0.266 41.781 42.059 -0.020 0.000 0.325 30 L HN 0.720 nan 8.230 nan 0.000 0.197 31 I N 2.886 123.439 120.570 -0.027 0.000 2.576 31 I HA 0.186 4.356 4.170 0.000 0.000 0.279 31 I C 0.119 176.223 176.117 -0.021 0.000 1.114 31 I CA -0.422 60.860 61.300 -0.029 0.000 1.076 31 I CB 1.638 39.610 38.000 -0.046 0.000 1.212 31 I HN 0.504 nan 8.210 nan 0.000 0.472 32 K N 4.184 124.557 120.400 -0.045 0.000 2.349 32 K HA 0.601 4.921 4.320 0.000 0.000 0.288 32 K C -0.536 176.134 176.600 0.117 0.000 1.058 32 K CA -0.116 56.107 56.287 -0.107 0.000 0.953 32 K CB 0.831 33.146 32.500 -0.309 0.000 0.997 32 K HN 0.392 nan 8.250 nan 0.000 0.477 33 T N 2.471 117.138 114.554 0.187 0.000 2.900 33 T HA 0.246 4.596 4.350 0.000 0.000 0.303 33 T C -0.370 174.659 174.700 0.549 0.000 1.142 33 T CA -0.830 61.519 62.100 0.415 0.000 1.007 33 T CB 0.891 69.896 68.868 0.227 0.000 1.156 33 T HN 0.727 nan 8.240 nan 0.000 0.490 34 W N 1.119 122.440 121.300 0.034 0.000 3.239 34 W HA 0.229 4.889 4.660 0.000 0.000 0.368 34 W C 1.063 177.652 176.519 0.117 0.000 1.154 34 W CA -0.541 56.855 57.345 0.085 0.000 1.860 34 W CB 0.619 30.073 29.460 -0.010 0.000 1.094 34 W HN 0.475 nan 8.180 nan 0.000 0.643 35 S N 1.673 117.587 115.700 0.357 0.000 3.170 35 S HA 0.144 4.614 4.470 0.000 0.000 0.257 35 S C 1.296 176.036 174.600 0.234 0.000 1.284 35 S CA -0.547 57.831 58.200 0.296 0.000 0.973 35 S CB -0.062 63.334 63.200 0.327 0.000 1.330 35 S HN 0.331 nan 8.310 nan 0.000 0.493 36 R N 2.565 123.188 120.500 0.205 0.000 2.173 36 R HA 0.252 4.592 4.340 0.000 0.000 0.208 36 R C 1.650 178.039 176.300 0.148 0.000 1.035 36 R CA -0.150 56.050 56.100 0.167 0.000 1.004 36 R CB -0.177 30.206 30.300 0.139 0.000 0.917 36 R HN 0.257 nan 8.270 nan 0.000 0.462 37 R N 1.886 122.468 120.500 0.136 0.000 2.249 37 R HA -0.020 4.320 4.340 0.000 0.000 0.230 37 R C 0.640 177.007 176.300 0.112 0.000 1.121 37 R CA 1.092 57.234 56.100 0.071 0.000 0.997 37 R CB -0.384 29.928 30.300 0.020 0.000 0.867 37 R HN 0.396 nan 8.270 nan 0.000 0.465 38 S N -0.005 115.826 115.700 0.217 0.000 2.562 38 S HA 0.273 4.743 4.470 0.000 0.000 0.275 38 S C 0.077 174.808 174.600 0.218 0.000 1.281 38 S CA -0.711 57.666 58.200 0.294 0.000 1.045 38 S CB 2.019 65.382 63.200 0.272 0.000 0.962 38 S HN -0.040 nan 8.310 nan 0.000 0.503 39 T N 3.305 117.993 114.554 0.225 0.000 2.913 39 T HA 0.328 4.678 4.350 0.000 0.000 0.297 39 T C 0.447 175.220 174.700 0.121 0.000 1.029 39 T CA -0.385 61.814 62.100 0.165 0.000 1.104 39 T CB 0.169 69.128 68.868 0.151 0.000 0.964 39 T HN 0.585 nan 8.240 nan 0.000 0.532 40 I N 2.905 123.538 120.570 0.105 0.000 2.519 40 I HA 0.343 4.513 4.170 0.000 0.000 0.287 40 I C 0.272 176.420 176.117 0.051 0.000 1.047 40 I CA -0.374 60.964 61.300 0.064 0.000 1.381 40 I CB 0.944 38.966 38.000 0.036 0.000 1.417 40 I HN 0.371 nan 8.210 nan 0.000 0.540 41 V N 3.402 123.341 119.914 0.042 0.000 2.914 41 V HA 0.441 4.561 4.120 0.000 0.000 0.314 41 V C -2.307 173.810 176.094 0.039 0.000 1.084 41 V CA -1.823 60.498 62.300 0.034 0.000 0.963 41 V CB 1.248 33.086 31.823 0.026 0.000 1.025 41 V HN 0.461 nan 8.190 nan 0.000 0.432 42 P HA -0.270 nan 4.420 nan 0.000 0.222 42 P C 1.524 178.854 177.300 0.049 0.000 1.159 42 P CA 2.581 65.700 63.100 0.031 0.000 0.920 42 P CB 0.100 31.813 31.700 0.021 0.000 0.793 43 E N -0.393 119.842 120.200 0.058 0.000 2.058 43 E HA -0.201 4.149 4.350 0.000 0.000 0.194 43 E C 1.944 178.656 176.600 0.187 0.000 0.997 43 E CA 1.450 57.906 56.400 0.094 0.000 0.801 43 E CB -1.479 28.267 29.700 0.077 0.000 0.746 43 E HN 0.358 nan 8.360 nan 0.000 0.450 44 M N 1.308 121.009 119.600 0.170 0.000 2.195 44 M HA -0.077 4.403 4.480 0.000 0.000 0.260 44 M C 0.860 177.316 176.300 0.260 0.000 1.066 44 M CA 0.570 56.021 55.300 0.251 0.000 1.089 44 M CB -0.544 32.115 32.600 0.099 0.000 1.377 44 M HN -0.174 nan 8.290 nan 0.000 0.411 45 V N 1.306 121.298 119.914 0.130 0.000 2.872 45 V HA -0.048 4.072 4.120 0.000 0.000 0.302 45 V C 1.523 177.646 176.094 0.048 0.000 1.166 45 V CA 1.452 63.805 62.300 0.087 0.000 1.298 45 V CB -0.168 31.685 31.823 0.050 0.000 0.894 45 V HN 0.829 nan 8.190 nan 0.000 0.509 46 G N 2.283 111.167 108.800 0.139 0.000 2.347 46 G HA2 -0.247 3.713 3.960 0.000 0.000 0.247 46 G HA3 -0.247 3.713 3.960 0.000 0.000 0.247 46 G C 0.447 175.277 174.900 -0.116 0.000 1.037 46 G CA 0.417 45.582 45.100 0.108 0.000 0.622 46 G HN 0.774 nan 8.290 nan 0.000 0.521 47 H N 0.314 119.376 119.070 -0.014 0.000 2.053 47 H HA 0.496 5.052 4.556 0.000 0.000 0.322 47 H C 0.339 175.574 175.328 -0.155 0.000 1.833 47 H CA 1.286 57.280 56.048 -0.089 0.000 1.406 47 H CB 0.214 29.953 29.762 -0.038 0.000 1.707 47 H HN 0.179 nan 8.280 nan 0.000 0.576 48 T N 1.617 116.209 114.554 0.063 0.000 3.905 48 T HA 0.211 4.561 4.350 0.000 0.000 0.227 48 T C -0.129 174.575 174.700 0.007 0.000 1.055 48 T CA -0.489 61.600 62.100 -0.018 0.000 1.607 48 T CB -0.452 68.359 68.868 -0.094 0.000 0.781 48 T HN 0.165 nan 8.240 nan 0.000 0.639 49 I N 2.643 123.225 120.570 0.020 0.000 2.598 49 I HA 0.448 4.618 4.170 0.000 0.000 0.284 49 I C 0.862 176.997 176.117 0.030 0.000 1.140 49 I CA 0.058 61.366 61.300 0.014 0.000 1.420 49 I CB 0.340 38.352 38.000 0.018 0.000 1.387 49 I HN 0.494 nan 8.210 nan 0.000 0.553 50 A N 6.597 129.434 122.820 0.029 0.000 2.305 50 A HA 0.789 5.109 4.320 0.000 0.000 0.322 50 A C -0.451 177.187 177.584 0.091 0.000 1.187 50 A CA -0.539 51.528 52.037 0.050 0.000 0.825 50 A CB 0.790 19.799 19.000 0.016 0.000 1.164 50 A HN 0.463 nan 8.150 nan 0.000 0.498 51 V N 1.838 121.828 119.914 0.127 0.000 2.667 51 V HA 0.280 4.400 4.120 0.000 0.000 0.308 51 V C -0.710 175.480 176.094 0.161 0.000 1.048 51 V CA -0.638 61.752 62.300 0.151 0.000 0.928 51 V CB 1.546 33.448 31.823 0.133 0.000 1.004 51 V HN 0.790 nan 8.190 nan 0.000 0.444 52 Y N 2.547 122.794 120.300 -0.088 0.000 2.316 52 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 52 Y C 1.371 177.152 175.900 -0.198 0.000 1.083 52 Y CA -0.584 57.324 58.100 -0.320 0.000 1.206 52 Y CB 0.854 38.925 38.460 -0.649 0.000 1.195 52 Y HN 0.722 nan 8.280 nan 0.000 0.497 53 N N 2.672 121.063 118.700 -0.516 0.000 2.354 53 N HA 0.073 4.813 4.740 0.000 0.000 0.179 53 N C 0.845 176.062 175.510 -0.489 0.000 1.021 53 N CA 0.678 53.500 53.050 -0.380 0.000 0.887 53 N CB 0.211 38.501 38.487 -0.329 0.000 0.974 53 N HN 0.951 nan 8.380 nan 0.000 0.437 54 G N 0.572 108.740 108.800 -1.054 0.000 2.273 54 G HA2 -0.161 3.799 3.960 0.000 0.000 0.162 54 G HA3 -0.161 3.799 3.960 0.000 0.000 0.162 54 G C 0.592 174.903 174.900 -0.981 0.000 1.006 54 G CA 0.163 44.774 45.100 -0.814 0.000 0.704 54 G HN 0.279 nan 8.290 nan 0.000 0.487 55 K N -1.436 118.228 120.400 -1.227 0.000 2.757 55 K HA 0.318 4.638 4.320 0.000 0.000 0.201 55 K C 0.340 176.598 176.600 -0.570 0.000 1.495 55 K CA 0.154 56.049 56.287 -0.653 0.000 1.090 55 K CB 0.285 32.581 32.500 -0.338 0.000 1.796 55 K HN 0.161 nan 8.250 nan 0.000 0.523 56 Q N -0.092 119.372 119.800 -0.559 0.000 2.962 56 Q HA 0.321 4.661 4.340 0.000 0.000 0.282 56 Q C -0.953 174.814 176.000 -0.387 0.000 1.058 56 Q CA -0.455 55.144 55.803 -0.340 0.000 0.854 56 Q CB 0.979 29.619 28.738 -0.163 0.000 1.441 56 Q HN 0.302 nan 8.270 nan 0.000 0.497 57 H N 0.776 119.844 119.070 -0.004 0.000 2.718 57 H HA 0.321 4.877 4.556 0.000 0.000 0.295 57 H C -0.494 174.828 175.328 -0.009 0.000 1.051 57 H CA -0.439 55.602 56.048 -0.012 0.000 1.260 57 H CB 0.641 30.387 29.762 -0.028 0.000 1.403 57 H HN 0.243 nan 8.280 nan 0.000 0.488 58 V N 3.049 123.019 119.914 0.093 0.000 2.427 58 V HA 0.264 4.384 4.120 0.000 0.000 0.268 58 V C -2.276 173.873 176.094 0.092 0.000 1.046 58 V CA -1.851 60.494 62.300 0.074 0.000 0.970 58 V CB 0.694 32.551 31.823 0.058 0.000 1.001 58 V HN 0.443 nan 8.190 nan 0.000 0.476 59 P HA 0.317 nan 4.420 nan 0.000 0.276 59 P C -0.677 176.672 177.300 0.081 0.000 1.235 59 P CA -0.053 63.088 63.100 0.068 0.000 0.772 59 P CB 1.583 33.316 31.700 0.054 0.000 0.871 60 V N 4.883 124.841 119.914 0.073 0.000 2.487 60 V HA 0.239 4.359 4.120 0.000 0.000 0.298 60 V C -0.326 175.832 176.094 0.107 0.000 1.028 60 V CA -0.888 61.462 62.300 0.083 0.000 0.860 60 V CB 1.704 33.544 31.823 0.029 0.000 0.991 60 V HN 0.501 nan 8.190 nan 0.000 0.427 61 Y N 5.645 125.938 120.300 -0.011 0.000 2.535 61 Y HA 0.509 5.059 4.550 0.000 0.000 0.349 61 Y C 0.214 176.083 175.900 -0.052 0.000 0.992 61 Y CA -1.026 57.066 58.100 -0.013 0.000 1.248 61 Y CB 1.015 39.478 38.460 0.006 0.000 1.124 61 Y HN 0.702 nan 8.280 nan 0.000 0.520 62 I N 6.277 127.032 120.570 0.308 0.000 2.556 62 I HA 0.142 4.312 4.170 0.000 0.000 0.284 62 I C -0.478 175.714 176.117 0.126 0.000 1.114 62 I CA 0.714 62.069 61.300 0.092 0.000 1.418 62 I CB 0.808 38.833 38.000 0.041 0.000 1.394 62 I HN 0.551 nan 8.210 nan 0.000 0.552 63 T N 5.801 120.352 114.554 -0.006 0.000 2.907 63 T HA 0.237 4.587 4.350 0.000 0.000 0.292 63 T C 0.710 175.413 174.700 0.004 0.000 1.043 63 T CA -0.268 61.814 62.100 -0.030 0.000 1.003 63 T CB 1.732 70.540 68.868 -0.101 0.000 1.084 63 T HN 0.653 nan 8.240 nan 0.000 0.483 64 E N 2.337 122.540 120.200 0.005 0.000 2.065 64 E HA -0.255 4.095 4.350 0.000 0.000 0.201 64 E C 1.874 178.486 176.600 0.020 0.000 1.016 64 E CA 2.516 58.923 56.400 0.012 0.000 0.818 64 E CB -0.308 29.395 29.700 0.006 0.000 0.749 64 E HN 0.698 nan 8.360 nan 0.000 0.453 65 N N 0.527 119.242 118.700 0.025 0.000 2.184 65 N HA -0.252 4.488 4.740 0.000 0.000 0.190 65 N C 1.235 176.800 175.510 0.091 0.000 1.011 65 N CA 2.076 55.155 53.050 0.048 0.000 0.867 65 N CB -0.860 37.660 38.487 0.054 0.000 0.993 65 N HN 0.491 nan 8.380 nan 0.000 0.433 66 M N -1.961 117.717 119.600 0.130 0.000 3.252 66 M HA 0.453 4.933 4.480 0.000 0.000 0.252 66 M C -0.254 176.125 176.300 0.132 0.000 1.162 66 M CA -0.478 54.991 55.300 0.282 0.000 1.063 66 M CB 0.960 33.812 32.600 0.420 0.000 1.238 66 M HN -0.185 nan 8.290 nan 0.000 0.564 67 V N 1.249 121.165 119.914 0.004 0.000 2.300 67 V HA 0.019 4.139 4.120 0.000 0.000 0.233 67 V C 2.516 178.590 176.094 -0.033 0.000 1.052 67 V CA 2.360 64.654 62.300 -0.010 0.000 1.026 67 V CB -1.044 30.770 31.823 -0.014 0.000 0.661 67 V HN 0.801 nan 8.190 nan 0.000 0.470 68 G N 0.224 108.959 108.800 -0.108 0.000 2.657 68 G HA2 -0.250 3.710 3.960 0.000 0.000 0.224 68 G HA3 -0.250 3.710 3.960 0.000 0.000 0.224 68 G C 0.736 175.623 174.900 -0.021 0.000 1.086 68 G CA 1.061 46.107 45.100 -0.090 0.000 0.730 68 G HN 0.585 nan 8.290 nan 0.000 0.602 69 H N -0.153 119.006 119.070 0.149 0.000 2.711 69 H HA 0.207 4.763 4.556 0.000 0.000 0.381 69 H C 0.344 175.793 175.328 0.201 0.000 1.535 69 H CA 0.338 56.513 56.048 0.212 0.000 1.470 69 H CB 0.321 30.326 29.762 0.406 0.000 1.551 69 H HN 0.140 nan 8.280 nan 0.000 0.613 70 K N 1.564 122.194 120.400 0.383 0.000 2.877 70 K HA 0.199 4.519 4.320 0.000 0.000 0.176 70 K C 0.746 177.509 176.600 0.272 0.000 1.075 70 K CA -0.070 56.373 56.287 0.261 0.000 0.939 70 K CB 0.590 33.202 32.500 0.185 0.000 1.237 70 K HN 0.439 nan 8.250 nan 0.000 0.607 71 L N -0.351 121.036 121.223 0.273 0.000 3.470 71 L HA -0.449 3.891 4.340 0.000 0.000 0.053 71 L C 2.109 179.193 176.870 0.357 0.000 4.368 71 L CA 1.998 56.975 54.840 0.230 0.000 0.630 71 L CB -1.820 40.328 42.059 0.150 0.000 3.505 71 L HN 0.710 nan 8.230 nan 0.000 0.689 72 G N -0.634 108.305 108.800 0.233 0.000 2.581 72 G HA2 -0.278 3.682 3.960 0.000 0.000 0.223 72 G HA3 -0.278 3.682 3.960 0.000 0.000 0.223 72 G C 1.087 176.078 174.900 0.150 0.000 1.094 72 G CA 1.382 46.584 45.100 0.171 0.000 0.736 72 G HN 0.706 nan 8.290 nan 0.000 0.588 73 E N -0.722 119.592 120.200 0.190 0.000 2.472 73 E HA -0.019 4.331 4.350 0.000 0.000 0.200 73 E C 0.886 177.312 176.600 -0.289 0.000 1.046 73 E CA 0.337 56.697 56.400 -0.067 0.000 0.871 73 E CB -0.089 29.514 29.700 -0.162 0.000 0.806 73 E HN 0.634 nan 8.360 nan 0.000 0.533 74 F N -0.646 119.302 119.950 -0.004 0.000 2.706 74 F HA 0.314 4.841 4.527 0.000 0.000 0.313 74 F C 0.715 176.519 175.800 0.005 0.000 1.096 74 F CA -0.432 57.567 58.000 -0.000 0.000 1.219 74 F CB 0.826 39.841 39.000 0.025 0.000 1.051 74 F HN -0.190 nan 8.300 nan 0.000 0.568 75 A N 2.656 125.567 122.820 0.152 0.000 2.801 75 A HA 0.457 4.777 4.320 0.000 0.000 0.344 75 A C -2.359 175.231 177.584 0.011 0.000 1.322 75 A CA -1.476 50.607 52.037 0.077 0.000 0.913 75 A CB -0.718 18.329 19.000 0.078 0.000 1.140 75 A HN -0.101 nan 8.150 nan 0.000 0.487 76 P HA -0.028 nan 4.420 nan 0.000 0.261 76 P C 0.594 177.866 177.300 -0.048 0.000 1.183 76 P CA 0.647 63.727 63.100 -0.032 0.000 0.761 76 P CB 1.050 32.734 31.700 -0.026 0.000 0.785 77 T N 2.915 117.438 114.554 -0.052 0.000 3.009 77 T HA 0.053 4.403 4.350 0.000 0.000 0.258 77 T C 0.944 175.606 174.700 -0.064 0.000 1.063 77 T CA 0.689 62.747 62.100 -0.070 0.000 1.139 77 T CB 0.101 68.933 68.868 -0.061 0.000 0.890 77 T HN 0.414 nan 8.240 nan 0.000 0.471 78 R N 0.663 121.139 120.500 -0.040 0.000 2.787 78 R HA 0.583 4.923 4.340 0.000 0.000 0.271 78 R C -0.886 175.417 176.300 0.005 0.000 0.993 78 R CA -0.540 55.547 56.100 -0.021 0.000 0.993 78 R CB 1.529 31.821 30.300 -0.014 0.000 1.155 78 R HN -0.008 nan 8.270 nan 0.000 0.486 79 T N 1.704 116.271 114.554 0.022 0.000 2.792 79 T HA 0.377 4.727 4.350 0.000 0.000 0.280 79 T C -1.519 173.247 174.700 0.109 0.000 0.990 79 T CA -0.481 61.641 62.100 0.037 0.000 0.960 79 T CB 0.541 69.409 68.868 -0.000 0.000 0.939 79 T HN 0.422 nan 8.240 nan 0.000 0.439 80 Y N 3.563 123.844 120.300 -0.032 0.000 2.588 80 Y HA 0.606 5.156 4.550 0.000 0.000 0.343 80 Y C 0.193 176.079 175.900 -0.024 0.000 1.065 80 Y CA -1.352 56.731 58.100 -0.027 0.000 1.038 80 Y CB 1.108 39.551 38.460 -0.028 0.000 1.297 80 Y HN 0.731 nan 8.280 nan 0.000 0.467 81 R N 0.000 119.735 120.500 -1.276 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.530 56.100 -0.950 0.000 0.921 81 R CB 0.000 29.580 30.300 -1.200 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535