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 1ryq_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHXXXEK ACRHCHYITS EDRCPVCGSR DLSEEWFDLV IIVDVENSEI DATA SEQUENCE AKKIGAKVPG KYAIRVR 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.139 175.328 -0.315 0.000 0.993 -5 H CA 0.000 55.848 56.048 -0.333 0.000 1.023 -5 H CB 0.000 nan 29.762 nan 0.000 1.292 -4 H N 0.300 119.256 119.070 -0.190 0.000 2.548 -4 H HA 0.083 4.639 4.556 0.001 0.000 0.268 -4 H C -0.022 175.048 175.328 -0.430 0.000 0.975 -4 H CA 1.267 57.142 56.048 -0.288 0.000 1.195 -4 H CB 0.213 29.728 29.762 -0.411 0.000 1.397 -4 H HN 0.626 nan 8.280 nan 0.000 0.572 -3 H N -0.739 118.310 119.070 -0.035 0.000 2.864 -3 H HA 0.079 4.635 4.556 -0.000 0.000 0.354 -3 H C 1.581 176.255 175.328 -1.091 0.000 1.208 -3 H CA -0.547 55.231 56.048 -0.451 0.000 1.191 -3 H CB 0.988 30.614 29.762 -0.226 0.000 1.889 -3 H HN 0.245 nan 8.280 nan 0.000 0.574 -2 H N -0.478 117.586 119.070 -1.676 0.000 2.422 -2 H HA -0.077 4.479 4.556 0.000 0.000 0.298 -2 H C 0.259 175.199 175.328 -0.647 0.000 1.098 -2 H CA 2.057 57.170 56.048 -1.558 0.000 1.315 -2 H CB -0.041 28.733 29.762 -1.648 0.000 1.382 -2 H HN 0.849 nan 8.280 nan 0.000 0.523 4 K N 0.546 120.992 120.400 0.077 0.000 2.328 4 K HA 0.904 5.224 4.320 0.000 0.000 0.246 4 K C -0.568 175.919 176.600 -0.189 0.000 0.955 4 K CA -0.954 55.380 56.287 0.078 0.000 0.817 4 K CB 2.506 35.042 32.500 0.061 0.000 1.208 4 K HN 0.557 nan 8.250 nan 0.000 0.432 5 A N 0.889 123.577 122.820 -0.221 0.000 2.317 5 A HA 0.341 4.661 4.320 0.000 0.000 0.327 5 A C -0.494 177.019 177.584 -0.119 0.000 1.178 5 A CA -0.670 51.166 52.037 -0.335 0.000 0.817 5 A CB 0.921 19.633 19.000 -0.481 0.000 1.189 5 A HN 0.896 nan 8.150 nan 0.000 0.489 6 C N 2.759 122.027 119.300 -0.052 0.000 2.648 6 C HA 0.242 4.702 4.460 0.000 0.000 0.415 6 C C 1.747 176.749 174.990 0.020 0.000 1.366 6 C CA -0.213 58.827 59.018 0.036 0.000 1.756 6 C CB -0.854 26.959 27.740 0.122 0.000 2.549 6 C HN 0.993 nan 8.230 nan 0.000 0.597 7 R N 2.182 122.636 120.500 -0.075 0.000 2.237 7 R HA -0.042 4.299 4.340 0.000 0.000 0.219 7 R C 1.423 177.577 176.300 -0.244 0.000 1.080 7 R CA 1.169 57.149 56.100 -0.199 0.000 0.995 7 R CB -0.110 29.991 30.300 -0.332 0.000 0.875 7 R HN 0.803 nan 8.270 nan 0.000 0.462 8 H N -1.753 117.418 119.070 0.168 0.000 2.506 8 H HA 0.062 4.618 4.556 -0.001 0.000 0.289 8 H C 1.899 177.318 175.328 0.151 0.000 1.009 8 H CA 1.215 57.346 56.048 0.138 0.000 1.303 8 H CB 0.365 30.174 29.762 0.079 0.000 1.453 8 H HN 0.361 nan 8.280 nan 0.000 0.526 9 C N -1.536 117.941 119.300 0.295 0.000 3.491 9 C HA 0.324 4.784 4.460 0.000 0.000 0.298 9 C C 0.701 175.936 174.990 0.408 0.000 1.424 9 C CA -0.207 58.962 59.018 0.252 0.000 1.772 9 C CB -0.593 27.282 27.740 0.224 0.000 2.447 9 C HN 0.701 nan 8.230 nan 0.000 0.670 10 H N -2.525 116.652 119.070 0.178 0.000 3.415 10 H HA -0.245 4.312 4.556 0.002 0.000 0.213 10 H C -0.026 175.357 175.328 0.092 0.000 1.091 10 H CA 0.951 57.094 56.048 0.158 0.000 1.182 10 H CB -1.808 28.078 29.762 0.208 0.000 1.160 10 H HN 0.729 nan 8.280 nan 0.000 0.319 11 Y N 1.474 121.737 120.300 -0.062 0.000 2.497 11 Y HA 0.285 4.835 4.550 -0.000 0.000 0.334 11 Y C 0.497 176.138 175.900 -0.432 0.000 1.199 11 Y CA 0.100 57.857 58.100 -0.571 0.000 1.425 11 Y CB 0.421 38.602 38.460 -0.465 0.000 1.291 11 Y HN 0.101 nan 8.280 nan 0.000 0.562 12 I N 5.637 125.644 120.570 -0.939 0.000 2.336 12 I HA 0.286 4.456 4.170 0.000 0.000 0.292 12 I C -0.011 175.745 176.117 -0.601 0.000 0.991 12 I CA -0.212 60.645 61.300 -0.740 0.000 1.227 12 I CB 1.471 38.949 38.000 -0.871 0.000 1.366 12 I HN 0.618 nan 8.210 nan 0.000 0.466 13 T N 2.360 116.759 114.554 -0.258 0.000 2.883 13 T HA 0.268 4.619 4.350 0.000 0.000 0.301 13 T C 0.536 175.209 174.700 -0.044 0.000 1.158 13 T CA -0.435 61.620 62.100 -0.076 0.000 1.007 13 T CB 1.565 70.502 68.868 0.114 0.000 1.186 13 T HN 0.624 nan 8.240 nan 0.000 0.499 14 S N 1.464 117.155 115.700 -0.014 0.000 2.556 14 S HA 0.298 4.768 4.470 0.000 0.000 0.216 14 S C 0.426 175.034 174.600 0.014 0.000 0.970 14 S CA -0.422 57.781 58.200 0.004 0.000 0.912 14 S CB -0.103 63.100 63.200 0.004 0.000 0.790 14 S HN 0.724 nan 8.310 nan 0.000 0.504 15 E N 1.071 121.284 120.200 0.021 0.000 2.369 15 E HA 0.286 4.636 4.350 0.000 0.000 0.255 15 E C 0.635 177.246 176.600 0.019 0.000 1.172 15 E CA 0.464 56.876 56.400 0.020 0.000 0.932 15 E CB 0.263 29.977 29.700 0.023 0.000 1.040 15 E HN 0.485 nan 8.360 nan 0.000 0.454 16 D N 1.171 121.580 120.400 0.015 0.000 2.340 16 D HA -0.007 4.633 4.640 0.000 0.000 0.220 16 D C 0.717 177.027 176.300 0.018 0.000 1.039 16 D CA 0.344 54.354 54.000 0.016 0.000 0.866 16 D CB -0.038 40.769 40.800 0.013 0.000 0.913 16 D HN 0.320 nan 8.370 nan 0.000 0.523 17 R N -1.609 118.901 120.500 0.016 0.000 2.680 17 R HA 0.477 4.817 4.340 0.000 0.000 0.269 17 R C -1.263 175.044 176.300 0.011 0.000 1.026 17 R CA -0.605 55.505 56.100 0.016 0.000 0.889 17 R CB 0.760 31.063 30.300 0.006 0.000 1.241 17 R HN 0.138 nan 8.270 nan 0.000 0.463 18 C N 3.684 122.992 119.300 0.014 0.000 2.651 18 C HA 0.284 4.744 4.460 0.000 0.000 0.410 18 C C -1.108 173.826 174.990 -0.094 0.000 1.372 18 C CA -1.486 57.526 59.018 -0.009 0.000 1.707 18 C CB 0.268 28.019 27.740 0.018 0.000 2.501 18 C HN 0.678 nan 8.230 nan 0.000 0.598 19 P HA -0.054 nan 4.420 nan 0.000 0.223 19 P C 1.439 178.569 177.300 -0.283 0.000 1.151 19 P CA 0.968 63.934 63.100 -0.225 0.000 0.787 19 P CB 0.025 31.575 31.700 -0.250 0.000 0.788 20 V N 0.439 120.113 119.914 -0.401 0.000 2.273 20 V HA -0.163 3.957 4.120 0.000 0.000 0.242 20 V C 2.612 178.633 176.094 -0.123 0.000 1.035 20 V CA 2.285 64.412 62.300 -0.289 0.000 1.013 20 V CB -1.173 30.461 31.823 -0.316 0.000 0.652 20 V HN 0.281 nan 8.190 nan 0.000 0.452 21 C N -0.782 118.472 119.300 -0.076 0.000 3.065 21 C HA 0.660 5.121 4.460 0.000 0.000 0.285 21 C C 1.967 176.935 174.990 -0.037 0.000 1.257 21 C CA -0.002 58.997 59.018 -0.032 0.000 1.691 21 C CB -0.061 27.688 27.740 0.015 0.000 2.089 21 C HN 0.927 nan 8.230 nan 0.000 0.630 22 G N 1.228 110.002 108.800 -0.042 0.000 2.199 22 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 22 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 22 G C 0.261 175.154 174.900 -0.011 0.000 0.982 22 G CA 0.536 45.617 45.100 -0.032 0.000 0.632 22 G HN 1.021 nan 8.290 nan 0.000 0.529 23 S N -0.359 115.350 115.700 0.015 0.000 2.572 23 S HA 0.459 4.929 4.470 0.000 0.000 0.279 23 S C 1.577 176.214 174.600 0.062 0.000 1.341 23 S CA 0.296 58.526 58.200 0.049 0.000 1.043 23 S CB 0.588 63.888 63.200 0.168 0.000 0.887 23 S HN 0.420 nan 8.310 nan 0.000 0.516 24 R N 1.340 121.876 120.500 0.061 0.000 2.317 24 R HA 0.126 4.467 4.340 0.000 0.000 0.208 24 R C -0.493 175.850 176.300 0.072 0.000 0.914 24 R CA 0.039 56.172 56.100 0.054 0.000 1.060 24 R CB 0.044 30.367 30.300 0.038 0.000 1.015 24 R HN 0.546 nan 8.270 nan 0.000 0.498 25 D N 1.892 122.364 120.400 0.120 0.000 2.608 25 D HA 0.094 4.734 4.640 0.000 0.000 0.224 25 D C -0.392 175.937 176.300 0.049 0.000 1.123 25 D CA 0.368 54.429 54.000 0.102 0.000 1.030 25 D CB 0.183 41.087 40.800 0.172 0.000 1.093 25 D HN 0.101 nan 8.370 nan 0.000 0.497 26 L N 0.738 121.983 121.223 0.037 0.000 2.275 26 L HA 0.262 4.602 4.340 0.000 0.000 0.288 26 L C 0.745 177.625 176.870 0.017 0.000 1.046 26 L CA -0.475 54.378 54.840 0.021 0.000 0.805 26 L CB 1.599 43.673 42.059 0.025 0.000 1.193 26 L HN -0.002 nan 8.230 nan 0.000 0.426 27 S N 1.505 117.214 115.700 0.015 0.000 2.489 27 S HA 0.227 4.697 4.470 0.000 0.000 0.291 27 S C 0.779 175.431 174.600 0.086 0.000 1.151 27 S CA -0.600 57.613 58.200 0.022 0.000 1.082 27 S CB 1.271 64.470 63.200 -0.002 0.000 1.019 27 S HN 0.721 nan 8.310 nan 0.000 0.492 28 E N 2.195 122.406 120.200 0.018 0.000 2.347 28 E HA -0.022 4.328 4.350 0.000 0.000 0.196 28 E C 0.105 176.539 176.600 -0.277 0.000 1.008 28 E CA 0.492 56.885 56.400 -0.012 0.000 0.852 28 E CB 0.231 29.905 29.700 -0.043 0.000 0.783 28 E HN 0.637 nan 8.360 nan 0.000 0.505 29 E N 1.292 121.274 120.200 -0.363 0.000 2.063 29 E HA 0.108 4.459 4.350 0.000 0.000 0.265 29 E C -1.155 175.167 176.600 -0.464 0.000 0.919 29 E CA -0.543 55.373 56.400 -0.807 0.000 0.756 29 E CB 0.453 29.857 29.700 -0.494 0.000 1.120 29 E HN 0.129 nan 8.360 nan 0.000 0.414 30 W N 3.654 124.531 121.300 -0.706 0.000 3.074 30 W HA 0.551 5.211 4.660 -0.001 0.000 0.332 30 W C -2.031 174.109 176.519 -0.632 0.000 1.253 30 W CA -1.071 56.013 57.345 -0.436 0.000 1.180 30 W CB 0.633 29.967 29.460 -0.210 0.000 1.445 30 W HN 0.214 nan 8.180 nan 0.000 0.573 31 F N 0.656 120.922 119.950 0.527 0.000 2.613 31 F HA 0.306 4.833 4.527 0.000 0.000 0.310 31 F C -0.165 175.997 175.800 0.603 0.000 1.085 31 F CA -0.785 57.529 58.000 0.524 0.000 0.945 31 F CB 1.490 40.626 39.000 0.228 0.000 1.298 31 F HN 0.341 nan 8.300 nan 0.000 0.455 32 D N 2.197 123.096 120.400 0.832 0.000 3.241 32 D HA -0.180 4.460 4.640 0.000 0.000 0.248 32 D C -0.727 175.789 176.300 0.360 0.000 1.093 32 D CA 0.322 54.600 54.000 0.465 0.000 0.940 32 D CB -0.539 40.491 40.800 0.383 0.000 0.980 32 D HN 0.526 nan 8.370 nan 0.000 0.421 33 L N 0.830 122.266 121.223 0.355 0.000 2.453 33 L HA 0.264 4.604 4.340 0.000 0.000 0.272 33 L C 0.388 177.342 176.870 0.140 0.000 1.182 33 L CA -0.096 54.877 54.840 0.222 0.000 0.858 33 L CB 0.794 42.998 42.059 0.242 0.000 1.120 33 L HN 0.192 nan 8.230 nan 0.000 0.474 34 V N 2.968 122.944 119.914 0.103 0.000 2.914 34 V HA 0.637 4.757 4.120 0.000 0.000 0.314 34 V C -0.480 175.664 176.094 0.083 0.000 1.084 34 V CA -0.817 61.536 62.300 0.089 0.000 0.963 34 V CB 1.950 33.825 31.823 0.086 0.000 1.025 34 V HN 0.657 nan 8.190 nan 0.000 0.432 35 I N 3.489 124.099 120.570 0.068 0.000 2.433 35 I HA 0.590 4.760 4.170 0.000 0.000 0.292 35 I C -0.633 175.528 176.117 0.074 0.000 1.001 35 I CA -0.416 60.922 61.300 0.062 0.000 1.119 35 I CB 1.914 39.935 38.000 0.035 0.000 1.289 35 I HN 0.514 nan 8.210 nan 0.000 0.438 36 I N 5.980 126.614 120.570 0.107 0.000 2.389 36 I HA 0.284 4.455 4.170 0.000 0.000 0.288 36 I C 0.518 176.686 176.117 0.085 0.000 0.999 36 I CA -0.362 60.994 61.300 0.093 0.000 1.129 36 I CB 1.965 40.035 38.000 0.116 0.000 1.288 36 I HN 0.400 nan 8.210 nan 0.000 0.444 37 V N 2.912 122.860 119.914 0.057 0.000 2.581 37 V HA 0.084 4.204 4.120 0.000 0.000 0.240 37 V C 0.182 176.304 176.094 0.047 0.000 1.054 37 V CA 1.020 63.349 62.300 0.048 0.000 1.076 37 V CB -0.013 31.830 31.823 0.033 0.000 0.748 37 V HN 0.741 nan 8.190 nan 0.000 0.474 38 D N -0.412 120.011 120.400 0.037 0.000 2.469 38 D HA 0.265 4.905 4.640 0.000 0.000 0.251 38 D C 0.743 177.059 176.300 0.027 0.000 1.173 38 D CA -0.145 53.874 54.000 0.031 0.000 0.882 38 D CB 1.908 42.721 40.800 0.021 0.000 1.129 38 D HN -0.097 nan 8.370 nan 0.000 0.549 39 V N 3.293 123.226 119.914 0.031 0.000 2.324 39 V HA -0.251 3.870 4.120 0.000 0.000 0.250 39 V C 2.213 178.310 176.094 0.006 0.000 1.060 39 V CA 2.123 64.434 62.300 0.018 0.000 1.042 39 V CB -0.452 31.384 31.823 0.022 0.000 0.650 39 V HN 0.551 nan 8.190 nan 0.000 0.450 40 E N -0.553 119.652 120.200 0.007 0.000 2.333 40 E HA -0.093 4.258 4.350 0.000 0.000 0.198 40 E C 1.314 177.915 176.600 0.002 0.000 1.007 40 E CA 0.802 57.204 56.400 0.003 0.000 0.845 40 E CB -0.346 29.357 29.700 0.004 0.000 0.766 40 E HN 0.747 nan 8.360 nan 0.000 0.507 41 N N 0.398 119.101 118.700 0.004 0.000 2.351 41 N HA 0.090 4.830 4.740 0.000 0.000 0.254 41 N C -0.835 174.677 175.510 0.004 0.000 1.241 41 N CA 0.127 53.179 53.050 0.004 0.000 0.883 41 N CB 1.273 39.764 38.487 0.006 0.000 1.202 41 N HN 0.223 nan 8.380 nan 0.000 0.512 42 S N -0.390 115.310 115.700 0.000 0.000 2.596 42 S HA 0.301 4.771 4.470 0.000 0.000 0.318 42 S C 0.835 175.429 174.600 -0.010 0.000 1.097 42 S CA -0.654 57.545 58.200 -0.001 0.000 1.080 42 S CB 2.819 66.021 63.200 0.003 0.000 0.991 42 S HN 0.002 nan 8.310 nan 0.000 0.471 43 E N 2.267 122.462 120.200 -0.007 0.000 2.106 43 E HA -0.100 4.250 4.350 0.000 0.000 0.192 43 E C 1.340 177.930 176.600 -0.017 0.000 0.984 43 E CA 1.108 57.502 56.400 -0.011 0.000 0.806 43 E CB -0.237 29.460 29.700 -0.006 0.000 0.750 43 E HN 0.736 nan 8.360 nan 0.000 0.458 44 I N 0.277 120.838 120.570 -0.015 0.000 2.394 44 I HA -0.089 4.081 4.170 0.000 0.000 0.251 44 I C 2.011 178.096 176.117 -0.054 0.000 1.136 44 I CA 1.303 62.589 61.300 -0.022 0.000 1.425 44 I CB -0.580 37.417 38.000 -0.005 0.000 1.079 44 I HN 0.198 nan 8.210 nan 0.000 0.425 45 A N -0.021 122.763 122.820 -0.059 0.000 1.908 45 A HA -0.253 4.067 4.320 0.000 0.000 0.218 45 A C 2.451 179.981 177.584 -0.090 0.000 1.181 45 A CA 2.203 54.180 52.037 -0.099 0.000 0.627 45 A CB -0.826 18.135 19.000 -0.065 0.000 0.818 45 A HN 0.350 nan 8.150 nan 0.000 0.445 46 K N -0.303 120.064 120.400 -0.055 0.000 2.026 46 K HA -0.134 4.186 4.320 0.000 0.000 0.208 46 K C 2.249 178.820 176.600 -0.048 0.000 1.048 46 K CA 1.743 58.003 56.287 -0.045 0.000 0.929 46 K CB -0.589 31.894 32.500 -0.029 0.000 0.713 46 K HN 0.756 nan 8.250 nan 0.000 0.439 47 K N 0.965 121.339 120.400 -0.043 0.000 2.063 47 K HA -0.088 4.233 4.320 0.000 0.000 0.208 47 K C 2.043 178.613 176.600 -0.050 0.000 1.048 47 K CA 2.033 58.298 56.287 -0.036 0.000 0.928 47 K CB -0.222 32.265 32.500 -0.022 0.000 0.713 47 K HN 0.536 nan 8.250 nan 0.000 0.442 48 I N -3.873 116.648 120.570 -0.081 0.000 3.883 48 I HA 0.336 4.506 4.170 0.000 0.000 0.326 48 I C 0.811 176.842 176.117 -0.143 0.000 1.283 48 I CA 0.430 61.664 61.300 -0.109 0.000 1.161 48 I CB 0.501 38.422 38.000 -0.131 0.000 1.012 48 I HN 0.273 nan 8.210 nan 0.000 0.421 49 G N 1.798 110.523 108.800 -0.125 0.000 2.143 49 G HA2 -0.246 3.715 3.960 0.000 0.000 0.248 49 G HA3 -0.246 3.715 3.960 0.000 0.000 0.248 49 G C 0.389 175.202 174.900 -0.144 0.000 0.991 49 G CA 0.096 45.130 45.100 -0.110 0.000 0.689 49 G HN 0.950 nan 8.290 nan 0.000 0.522 50 A N -0.521 122.155 122.820 -0.241 0.000 2.388 50 A HA 0.702 5.023 4.320 0.000 0.000 0.257 50 A C 1.134 178.645 177.584 -0.122 0.000 1.095 50 A CA 0.377 52.231 52.037 -0.306 0.000 0.791 50 A CB 0.497 19.053 19.000 -0.740 0.000 1.029 50 A HN 0.166 nan 8.150 nan 0.000 0.489 51 K N 1.078 121.461 120.400 -0.029 0.000 2.438 51 K HA 0.273 4.593 4.320 0.000 0.000 0.206 51 K C -0.726 175.906 176.600 0.052 0.000 1.081 51 K CA 0.325 56.617 56.287 0.008 0.000 1.053 51 K CB 0.905 33.406 32.500 0.001 0.000 0.908 51 K HN 0.433 nan 8.250 nan 0.000 0.556 52 V N 4.002 123.992 119.914 0.127 0.000 2.588 52 V HA 0.318 4.438 4.120 0.000 0.000 0.304 52 V C -2.339 173.921 176.094 0.277 0.000 1.042 52 V CA -2.007 60.385 62.300 0.153 0.000 0.877 52 V CB 2.355 34.233 31.823 0.092 0.000 0.996 52 V HN 0.008 nan 8.190 nan 0.000 0.425 53 P HA 0.523 nan 4.420 nan 0.000 0.272 53 P C 0.147 177.639 177.300 0.320 0.000 1.230 53 P CA 0.592 63.833 63.100 0.235 0.000 0.788 53 P CB 1.385 33.163 31.700 0.131 0.000 0.949 54 G N 0.564 109.516 108.800 0.253 0.000 2.320 54 G HA2 0.033 3.994 3.960 0.000 0.000 0.274 54 G HA3 0.033 3.994 3.960 0.000 0.000 0.274 54 G C -1.623 173.239 174.900 -0.063 0.000 1.324 54 G CA -0.794 44.342 45.100 0.060 0.000 0.957 54 G HN 0.486 nan 8.290 nan 0.000 0.481 55 K N -0.138 120.002 120.400 -0.433 0.000 2.156 55 K HA 0.642 4.963 4.320 0.000 0.000 0.271 55 K C -1.439 174.778 176.600 -0.638 0.000 0.995 55 K CA -0.306 55.754 56.287 -0.377 0.000 0.890 55 K CB 1.524 33.790 32.500 -0.390 0.000 1.073 55 K HN 0.444 nan 8.250 nan 0.000 0.454 56 Y N -0.083 120.071 120.300 -0.242 0.000 2.512 56 Y HA 0.454 5.005 4.550 0.002 0.000 0.348 56 Y C -0.240 175.569 175.900 -0.151 0.000 0.990 56 Y CA -1.112 56.886 58.100 -0.169 0.000 1.033 56 Y CB 2.146 40.600 38.460 -0.011 0.000 1.259 56 Y HN 0.590 nan 8.280 nan 0.000 0.461 57 A N 2.825 125.649 122.820 0.007 0.000 2.301 57 A HA 0.471 4.791 4.320 0.000 0.000 0.312 57 A C 0.580 178.333 177.584 0.282 0.000 1.182 57 A CA -0.461 51.632 52.037 0.092 0.000 0.826 57 A CB 0.295 19.282 19.000 -0.020 0.000 1.134 57 A HN 0.776 nan 8.150 nan 0.000 0.501 58 I N 0.841 121.595 120.570 0.308 0.000 2.252 58 I HA -0.061 4.110 4.170 0.000 0.000 0.245 58 I C 1.126 177.460 176.117 0.361 0.000 1.102 58 I CA 1.446 62.937 61.300 0.317 0.000 1.385 58 I CB -0.832 37.310 38.000 0.236 0.000 1.064 58 I HN 0.606 nan 8.210 nan 0.000 0.414 59 R N 0.009 120.703 120.500 0.324 0.000 2.494 59 R HA 0.658 4.998 4.340 0.000 0.000 0.305 59 R C -1.055 175.363 176.300 0.198 0.000 0.959 59 R CA -0.338 55.934 56.100 0.287 0.000 0.864 59 R CB 2.616 33.129 30.300 0.354 0.000 1.159 59 R HN -0.179 nan 8.270 nan 0.000 0.446 60 V N 1.949 121.861 119.914 -0.004 0.000 2.686 60 V HA 0.706 4.826 4.120 0.000 0.000 0.306 60 V C 0.194 176.304 176.094 0.027 0.000 1.065 60 V CA -0.875 61.391 62.300 -0.057 0.000 0.894 60 V CB 1.524 33.123 31.823 -0.373 0.000 1.004 60 V HN 0.937 nan 8.190 nan 0.000 0.424 61 R N 0.000 120.531 120.500 0.051 0.000 2.786 61 R HA 0.000 4.340 4.340 0.000 0.000 0.208 61 R CA 0.000 56.123 56.100 0.039 0.000 0.921 61 R CB 0.000 30.340 30.300 0.068 0.000 0.687 61 R HN 0.000 nan 8.270 nan 0.000 0.535