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 3dgl_1_A DATA FIRST_RESID 5 DATA SEQUENCE DDDDKKTNWL KRIYRVRPCV KCKVAPRDWK VKNKHLRIYN MCKTCFNNSI DATA SEQUENCE DIGDDTYHGH VDWLMYADS 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 D HA 0.000 nan 4.640 nan 0.000 0.000 5 D C 0.000 176.317 176.300 0.028 0.000 0.000 5 D CA 0.000 54.011 54.000 0.018 0.000 0.000 5 D CB 0.000 40.810 40.800 0.016 0.000 0.000 6 D N 1.901 122.324 120.400 0.038 0.000 2.178 6 D HA -0.112 4.528 4.640 0.000 0.000 0.202 6 D C 1.139 177.478 176.300 0.064 0.000 0.974 6 D CA 0.792 54.823 54.000 0.052 0.000 0.841 6 D CB 0.305 41.137 40.800 0.054 0.000 0.953 6 D HN 0.455 nan 8.370 nan 0.000 0.478 7 D N 0.836 121.278 120.400 0.070 0.000 2.182 7 D HA -0.126 4.515 4.640 0.000 0.000 0.201 7 D C 1.433 177.759 176.300 0.045 0.000 0.986 7 D CA 0.802 54.853 54.000 0.086 0.000 0.847 7 D CB -0.124 40.753 40.800 0.128 0.000 0.942 7 D HN 0.183 nan 8.370 nan 0.000 0.467 8 D N 0.438 120.855 120.400 0.029 0.000 2.178 8 D HA -0.083 4.557 4.640 0.000 0.000 0.202 8 D C 1.950 178.249 176.300 -0.003 0.000 0.974 8 D CA 0.653 54.653 54.000 0.001 0.000 0.841 8 D CB -0.019 40.776 40.800 -0.008 0.000 0.953 8 D HN 0.260 nan 8.370 nan 0.000 0.478 9 K N 0.520 120.937 120.400 0.027 0.000 2.057 9 K HA -0.175 4.145 4.320 0.000 0.000 0.207 9 K C 2.028 178.707 176.600 0.131 0.000 1.049 9 K CA 1.063 57.385 56.287 0.059 0.000 0.931 9 K CB 0.005 32.572 32.500 0.110 0.000 0.714 9 K HN -0.090 nan 8.250 nan 0.000 0.440 10 K N 1.015 121.484 120.400 0.115 0.000 2.026 10 K HA -0.090 4.231 4.320 0.000 0.000 0.208 10 K C 1.976 178.602 176.600 0.043 0.000 1.048 10 K CA 1.985 58.339 56.287 0.112 0.000 0.929 10 K CB -0.668 31.863 32.500 0.053 0.000 0.713 10 K HN 0.008 nan 8.250 nan 0.000 0.439 11 T N 1.408 115.946 114.554 -0.025 0.000 2.684 11 T HA -0.120 4.230 4.350 0.000 0.000 0.267 11 T C 1.524 176.178 174.700 -0.077 0.000 1.036 11 T CA 1.705 63.757 62.100 -0.081 0.000 1.148 11 T CB -0.452 68.364 68.868 -0.088 0.000 0.863 11 T HN 0.270 nan 8.240 nan 0.000 0.436 12 N N -0.015 118.641 118.700 -0.073 0.000 2.166 12 N HA -0.061 4.679 4.740 0.000 0.000 0.186 12 N C 1.494 176.921 175.510 -0.138 0.000 1.019 12 N CA 0.938 53.908 53.050 -0.133 0.000 0.856 12 N CB -0.429 37.946 38.487 -0.188 0.000 0.993 12 N HN 0.578 nan 8.380 nan 0.000 0.426 13 W N 1.386 122.616 121.300 -0.118 0.000 2.355 13 W HA 0.017 4.677 4.660 -0.000 0.000 0.309 13 W C 2.023 178.400 176.519 -0.236 0.000 1.206 13 W CA 0.380 57.636 57.345 -0.147 0.000 1.284 13 W CB -0.281 29.106 29.460 -0.122 0.000 1.145 13 W HN 0.020 nan 8.180 nan 0.000 0.502 14 L N 0.128 121.344 121.223 -0.012 0.000 2.093 14 L HA -0.213 4.127 4.340 0.000 0.000 0.208 14 L C 2.279 179.050 176.870 -0.165 0.000 1.085 14 L CA 1.274 55.982 54.840 -0.219 0.000 0.755 14 L CB -0.807 41.100 42.059 -0.252 0.000 0.904 14 L HN -0.016 nan 8.230 nan 0.000 0.435 15 K N -0.037 120.290 120.400 -0.121 0.000 2.026 15 K HA -0.227 4.093 4.320 0.000 0.000 0.208 15 K C 2.255 178.830 176.600 -0.041 0.000 1.048 15 K CA 1.416 57.648 56.287 -0.092 0.000 0.929 15 K CB -0.187 32.250 32.500 -0.105 0.000 0.713 15 K HN 0.191 nan 8.250 nan 0.000 0.439 16 R N 1.253 121.721 120.500 -0.053 0.000 2.073 16 R HA -0.100 4.240 4.340 0.000 0.000 0.234 16 R C 2.251 178.554 176.300 0.005 0.000 1.134 16 R CA 1.311 57.392 56.100 -0.032 0.000 0.952 16 R CB -0.257 30.004 30.300 -0.066 0.000 0.850 16 R HN 0.110 nan 8.270 nan 0.000 0.433 17 I N -0.079 120.488 120.570 -0.005 0.000 2.163 17 I HA -0.318 3.852 4.170 0.000 0.000 0.243 17 I C 2.193 178.271 176.117 -0.065 0.000 1.085 17 I CA 1.417 62.666 61.300 -0.085 0.000 1.347 17 I CB -0.388 37.382 38.000 -0.383 0.000 1.044 17 I HN 0.274 nan 8.210 nan 0.000 0.408 18 Y N 1.431 121.622 120.300 -0.181 0.000 2.181 18 Y HA -0.254 4.296 4.550 0.001 0.000 0.288 18 Y C 2.758 178.615 175.900 -0.073 0.000 1.146 18 Y CA 1.683 59.702 58.100 -0.135 0.000 1.164 18 Y CB -0.251 38.089 38.460 -0.201 0.000 0.982 18 Y HN -0.024 nan 8.280 nan 0.000 0.515 19 R N -0.140 120.322 120.500 -0.063 0.000 2.073 19 R HA -0.096 4.244 4.340 0.000 0.000 0.229 19 R C 2.056 178.289 176.300 -0.111 0.000 1.120 19 R CA 1.865 57.908 56.100 -0.095 0.000 0.967 19 R CB -0.427 29.859 30.300 -0.024 0.000 0.862 19 R HN 0.388 nan 8.270 nan 0.000 0.436 20 V N -1.619 118.253 119.914 -0.070 0.000 3.406 20 V HA 0.211 4.331 4.120 0.000 0.000 0.263 20 V C 0.492 176.562 176.094 -0.041 0.000 1.172 20 V CA 0.489 62.765 62.300 -0.041 0.000 1.140 20 V CB -0.294 31.526 31.823 -0.005 0.000 0.784 20 V HN 0.098 nan 8.190 nan 0.000 0.467 21 R N 2.380 122.842 120.500 -0.063 0.000 2.352 21 R HA 0.462 4.802 4.340 0.000 0.000 0.304 21 R C -2.639 173.609 176.300 -0.087 0.000 1.104 21 R CA -1.713 54.363 56.100 -0.041 0.000 0.991 21 R CB 1.540 31.845 30.300 0.009 0.000 1.140 21 R HN 0.394 nan 8.270 nan 0.000 0.540 22 P HA 0.018 nan 4.420 nan 0.000 0.289 22 P C 0.235 177.511 177.300 -0.039 0.000 1.299 22 P CA -0.606 62.438 63.100 -0.093 0.000 0.766 22 P CB 0.616 32.277 31.700 -0.066 0.000 1.226 23 C N 0.963 120.249 119.300 -0.022 0.000 2.378 23 C HA -0.028 4.432 4.460 0.000 0.000 0.395 23 C C 2.355 177.341 174.990 -0.007 0.000 1.476 23 C CA 0.305 59.331 59.018 0.015 0.000 1.541 23 C CB -1.550 26.201 27.740 0.018 0.000 2.524 23 C HN 0.398 nan 8.230 nan 0.000 0.595 24 V N 3.513 123.435 119.914 0.013 0.000 2.913 24 V HA -0.033 4.087 4.120 0.000 0.000 0.260 24 V C 2.062 178.028 176.094 -0.214 0.000 1.098 24 V CA 2.137 64.422 62.300 -0.025 0.000 1.121 24 V CB -0.841 31.040 31.823 0.097 0.000 0.714 24 V HN 0.951 nan 8.190 nan 0.000 0.487 25 K N 1.386 121.642 120.400 -0.240 0.000 2.161 25 K HA 0.074 4.395 4.320 0.000 0.000 0.205 25 K C 2.054 178.543 176.600 -0.185 0.000 1.035 25 K CA 1.822 57.890 56.287 -0.365 0.000 0.970 25 K CB -0.732 31.590 32.500 -0.296 0.000 0.866 25 K HN 0.697 nan 8.250 nan 0.000 0.461 26 C N 0.663 119.906 119.300 -0.096 0.000 2.563 26 C HA 0.403 4.863 4.460 0.000 0.000 0.268 26 C C 0.627 175.590 174.990 -0.045 0.000 1.365 26 C CA -0.022 58.962 59.018 -0.057 0.000 1.754 26 C CB -0.791 26.933 27.740 -0.026 0.000 1.932 26 C HN 0.601 nan 8.230 nan 0.000 0.536 27 K N -0.493 119.879 120.400 -0.047 0.000 3.209 27 K HA -0.163 4.157 4.320 0.000 0.000 0.289 27 K C 0.534 177.118 176.600 -0.026 0.000 1.191 27 K CA 0.577 56.843 56.287 -0.035 0.000 0.851 27 K CB -1.674 30.806 32.500 -0.033 0.000 1.242 27 K HN 0.580 nan 8.250 nan 0.000 0.480 28 V N -1.471 118.429 119.914 -0.023 0.000 3.279 28 V HA 0.215 4.335 4.120 0.000 0.000 0.213 28 V C 0.728 176.811 176.094 -0.018 0.000 1.335 28 V CA 0.623 62.912 62.300 -0.018 0.000 1.317 28 V CB 0.464 32.280 31.823 -0.011 0.000 1.209 28 V HN 0.374 nan 8.190 nan 0.000 0.525 29 A N 3.017 125.833 122.820 -0.006 0.000 2.407 29 A HA 0.559 4.879 4.320 0.000 0.000 0.248 29 A C -2.329 175.247 177.584 -0.014 0.000 1.082 29 A CA -0.817 51.224 52.037 0.007 0.000 0.785 29 A CB -0.451 18.568 19.000 0.032 0.000 1.020 29 A HN 0.308 nan 8.150 nan 0.000 0.489 30 P HA 0.210 nan 4.420 nan 0.000 0.272 30 P C -0.537 176.776 177.300 0.022 0.000 1.240 30 P CA -0.236 62.792 63.100 -0.120 0.000 0.791 30 P CB 0.519 32.148 31.700 -0.118 0.000 0.978 31 R N 0.523 121.016 120.500 -0.013 0.000 2.539 31 R HA 0.212 4.552 4.340 0.000 0.000 0.275 31 R C 0.458 177.052 176.300 0.490 0.000 1.077 31 R CA -0.407 55.831 56.100 0.230 0.000 1.097 31 R CB 0.049 30.486 30.300 0.228 0.000 1.018 31 R HN 0.489 nan 8.270 nan 0.000 0.483 32 D N 1.450 122.077 120.400 0.379 0.000 2.361 32 D HA 0.095 4.735 4.640 0.000 0.000 0.239 32 D C -0.647 176.023 176.300 0.617 0.000 1.200 32 D CA 0.301 54.519 54.000 0.363 0.000 0.915 32 D CB 0.632 41.484 40.800 0.086 0.000 1.170 32 D HN 0.377 nan 8.370 nan 0.000 0.444 33 W N 0.536 122.042 121.300 0.344 0.000 3.059 33 W HA 0.498 5.158 4.660 -0.001 0.000 0.329 33 W C -1.546 175.070 176.519 0.162 0.000 1.246 33 W CA -0.988 56.478 57.345 0.203 0.000 1.190 33 W CB 0.112 29.608 29.460 0.061 0.000 1.423 33 W HN 0.508 nan 8.180 nan 0.000 0.571 34 K N 0.152 120.694 120.400 0.238 0.000 2.556 34 K HA 0.705 5.025 4.320 0.000 0.000 0.274 34 K C -1.322 175.431 176.600 0.255 0.000 0.966 34 K CA -0.929 55.411 56.287 0.089 0.000 0.865 34 K CB 2.130 34.641 32.500 0.018 0.000 1.444 34 K HN 0.553 nan 8.250 nan 0.000 0.433 35 V N -1.132 118.917 119.914 0.225 0.000 2.435 35 V HA 0.612 4.732 4.120 0.000 0.000 0.290 35 V C -0.608 175.557 176.094 0.117 0.000 1.030 35 V CA -0.561 61.858 62.300 0.199 0.000 0.881 35 V CB 1.118 33.074 31.823 0.222 0.000 0.983 35 V HN 0.877 nan 8.190 nan 0.000 0.445 36 K N 4.516 124.986 120.400 0.117 0.000 2.664 36 K HA 0.356 4.676 4.320 0.000 0.000 0.234 36 K C 0.479 177.163 176.600 0.139 0.000 0.980 36 K CA 0.222 56.563 56.287 0.090 0.000 0.996 36 K CB 0.819 33.347 32.500 0.047 0.000 1.190 36 K HN 1.197 nan 8.250 nan 0.000 0.479 37 N N 2.507 121.279 118.700 0.120 0.000 1.347 37 N HA -0.369 4.371 4.740 0.000 0.000 0.141 37 N C -0.441 175.169 175.510 0.167 0.000 0.677 37 N CA 1.847 54.980 53.050 0.138 0.000 1.016 37 N CB -0.775 37.799 38.487 0.144 0.000 1.268 37 N HN 0.501 nan 8.380 nan 0.000 0.487 38 K N 0.212 120.729 120.400 0.195 0.000 2.446 38 K HA 0.331 4.651 4.320 0.000 0.000 0.203 38 K C -0.705 175.847 176.600 -0.080 0.000 1.027 38 K CA 0.085 56.456 56.287 0.139 0.000 1.166 38 K CB 0.065 32.648 32.500 0.138 0.000 0.869 38 K HN 0.483 nan 8.250 nan 0.000 0.504 39 H N -0.561 118.565 119.070 0.093 0.000 2.569 39 H HA 0.386 4.942 4.556 -0.001 0.000 0.357 39 H C -1.366 174.006 175.328 0.074 0.000 1.153 39 H CA -1.093 55.001 56.048 0.076 0.000 1.193 39 H CB 1.570 31.366 29.762 0.057 0.000 1.602 39 H HN -0.107 nan 8.280 nan 0.000 0.523 40 L N 2.311 123.662 121.223 0.214 0.000 2.265 40 L HA 0.395 4.736 4.340 0.000 0.000 0.289 40 L C -0.198 176.815 176.870 0.239 0.000 1.033 40 L CA -0.415 54.538 54.840 0.189 0.000 0.814 40 L CB 0.634 42.754 42.059 0.103 0.000 1.203 40 L HN 0.592 nan 8.230 nan 0.000 0.423 41 R N 5.937 126.515 120.500 0.131 0.000 2.207 41 R HA 0.530 4.870 4.340 0.000 0.000 0.334 41 R C -1.179 175.116 176.300 -0.008 0.000 1.013 41 R CA -0.374 55.709 56.100 -0.028 0.000 0.858 41 R CB 0.417 30.519 30.300 -0.329 0.000 1.094 41 R HN 0.775 nan 8.270 nan 0.000 0.457 42 I N 5.929 126.590 120.570 0.151 0.000 2.307 42 I HA 0.200 4.370 4.170 0.000 0.000 0.289 42 I C -0.458 175.747 176.117 0.147 0.000 1.021 42 I CA -0.786 60.666 61.300 0.253 0.000 1.224 42 I CB 0.677 38.924 38.000 0.411 0.000 1.376 42 I HN 0.557 nan 8.210 nan 0.000 0.470 43 Y N 4.914 125.371 120.300 0.263 0.000 2.299 43 Y HA 0.097 4.648 4.550 0.000 0.000 0.335 43 Y C 1.587 177.600 175.900 0.188 0.000 1.287 43 Y CA -0.129 58.079 58.100 0.181 0.000 1.424 43 Y CB 0.374 38.855 38.460 0.034 0.000 1.326 43 Y HN 0.478 nan 8.280 nan 0.000 0.567 44 N N 0.359 119.271 118.700 0.354 0.000 2.331 44 N HA -0.018 4.722 4.740 0.000 0.000 0.180 44 N C -0.164 175.488 175.510 0.236 0.000 1.019 44 N CA 1.099 54.312 53.050 0.271 0.000 0.881 44 N CB 0.096 38.749 38.487 0.275 0.000 0.972 44 N HN 0.565 nan 8.380 nan 0.000 0.435 45 M N -0.186 119.565 119.600 0.251 0.000 2.664 45 M HA 0.290 4.771 4.480 0.000 0.000 0.314 45 M C 0.169 176.578 176.300 0.181 0.000 1.200 45 M CA -1.025 54.395 55.300 0.199 0.000 0.916 45 M CB 2.641 35.389 32.600 0.246 0.000 1.717 45 M HN 0.051 nan 8.290 nan 0.000 0.470 46 C N 0.190 119.574 119.300 0.141 0.000 2.705 46 C HA 0.265 4.726 4.460 0.000 0.000 0.365 46 C C 1.656 176.729 174.990 0.139 0.000 1.353 46 C CA -0.432 58.666 59.018 0.134 0.000 2.339 46 C CB 0.279 28.078 27.740 0.098 0.000 2.576 46 C HN 1.027 nan 8.230 nan 0.000 0.716 47 K N 0.587 121.053 120.400 0.111 0.000 2.057 47 K HA -0.046 4.274 4.320 0.000 0.000 0.206 47 K C 2.138 178.820 176.600 0.136 0.000 1.050 47 K CA 2.353 58.708 56.287 0.114 0.000 0.935 47 K CB -0.783 31.751 32.500 0.056 0.000 0.715 47 K HN 0.908 nan 8.250 nan 0.000 0.439 48 T N -0.168 114.442 114.554 0.092 0.000 2.652 48 T HA -0.201 4.149 4.350 0.000 0.000 0.267 48 T C 2.036 176.776 174.700 0.067 0.000 1.039 48 T CA 1.639 63.778 62.100 0.065 0.000 1.153 48 T CB -0.654 68.242 68.868 0.046 0.000 0.863 48 T HN 0.308 nan 8.240 nan 0.000 0.428 49 C N 0.589 119.941 119.300 0.086 0.000 2.457 49 C HA 0.081 4.541 4.460 0.000 0.000 0.278 49 C C 2.335 177.399 174.990 0.123 0.000 1.309 49 C CA -0.272 58.794 59.018 0.080 0.000 1.735 49 C CB -1.413 26.367 27.740 0.065 0.000 1.992 49 C HN 0.585 nan 8.230 nan 0.000 0.493 50 F N 2.976 122.948 119.950 0.036 0.000 2.075 50 F HA -0.129 4.399 4.527 0.001 0.000 0.297 50 F C 2.143 177.958 175.800 0.023 0.000 1.113 50 F CA 1.901 59.920 58.000 0.030 0.000 1.218 50 F CB -0.689 38.278 39.000 -0.057 0.000 0.984 50 F HN 0.169 nan 8.300 nan 0.000 0.472 51 N N 0.817 119.452 118.700 -0.108 0.000 2.104 51 N HA -0.265 4.476 4.740 0.000 0.000 0.190 51 N C 1.652 177.055 175.510 -0.177 0.000 1.024 51 N CA 1.663 54.600 53.050 -0.190 0.000 0.853 51 N CB -1.040 37.432 38.487 -0.025 0.000 1.008 51 N HN 0.465 nan 8.380 nan 0.000 0.424 52 N N 0.609 119.257 118.700 -0.086 0.000 2.166 52 N HA -0.140 4.600 4.740 0.000 0.000 0.186 52 N C 1.642 177.112 175.510 -0.066 0.000 1.019 52 N CA 1.679 54.695 53.050 -0.056 0.000 0.856 52 N CB -0.168 38.309 38.487 -0.017 0.000 0.993 52 N HN 0.246 nan 8.380 nan 0.000 0.426 53 S N -0.043 115.614 115.700 -0.071 0.000 2.399 53 S HA -0.101 4.369 4.470 0.000 0.000 0.231 53 S C 1.918 176.478 174.600 -0.066 0.000 1.022 53 S CA 0.781 58.970 58.200 -0.017 0.000 0.983 53 S CB -0.508 62.767 63.200 0.125 0.000 0.803 53 S HN 0.266 nan 8.310 nan 0.000 0.480 54 I N 3.007 123.462 120.570 -0.192 0.000 2.202 54 I HA -0.108 4.062 4.170 0.000 0.000 0.242 54 I C 2.053 178.116 176.117 -0.090 0.000 1.091 54 I CA 1.304 62.507 61.300 -0.161 0.000 1.368 54 I CB -1.548 36.285 38.000 -0.279 0.000 1.058 54 I HN 0.275 nan 8.210 nan 0.000 0.410 55 D N 1.068 121.415 120.400 -0.087 0.000 2.144 55 D HA -0.145 4.496 4.640 0.000 0.000 0.199 55 D C 2.129 178.407 176.300 -0.036 0.000 0.984 55 D CA 1.341 55.310 54.000 -0.053 0.000 0.834 55 D CB -0.136 40.637 40.800 -0.045 0.000 0.955 55 D HN 0.548 nan 8.370 nan 0.000 0.465 56 I N -3.454 117.096 120.570 -0.033 0.000 3.419 56 I HA 0.261 4.431 4.170 0.000 0.000 0.286 56 I C 1.209 177.312 176.117 -0.023 0.000 1.268 56 I CA 0.707 61.995 61.300 -0.020 0.000 1.414 56 I CB 0.006 38.001 38.000 -0.008 0.000 1.074 56 I HN 0.015 nan 8.210 nan 0.000 0.457 57 G N 1.940 110.721 108.800 -0.032 0.000 2.160 57 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 57 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 57 G C -0.417 174.449 174.900 -0.057 0.000 1.022 57 G CA 0.416 45.494 45.100 -0.036 0.000 0.741 57 G HN 0.584 nan 8.290 nan 0.000 0.508 58 D N 0.457 120.815 120.400 -0.070 0.000 2.303 58 D HA 0.477 5.117 4.640 0.000 0.000 0.236 58 D C 0.978 177.104 176.300 -0.289 0.000 1.068 58 D CA -0.324 53.611 54.000 -0.109 0.000 0.830 58 D CB 0.984 41.770 40.800 -0.023 0.000 1.109 58 D HN 0.163 nan 8.370 nan 0.000 0.496 59 D N 1.262 121.438 120.400 -0.373 0.000 2.369 59 D HA -0.026 4.614 4.640 0.000 0.000 0.211 59 D C 1.097 177.131 176.300 -0.444 0.000 1.077 59 D CA -0.011 53.555 54.000 -0.724 0.000 0.842 59 D CB -0.044 40.519 40.800 -0.396 0.000 0.947 59 D HN 0.243 nan 8.370 nan 0.000 0.509 60 T N 0.006 114.358 114.554 -0.335 0.000 2.685 60 T HA -0.220 4.131 4.350 0.000 0.000 0.268 60 T C 0.764 175.180 174.700 -0.473 0.000 1.034 60 T CA 1.439 63.274 62.100 -0.442 0.000 1.149 60 T CB -0.419 68.055 68.868 -0.658 0.000 0.860 60 T HN 0.314 nan 8.240 nan 0.000 0.449 61 Y N 0.079 120.395 120.300 0.026 0.000 2.468 61 Y HA 0.256 4.806 4.550 0.000 0.000 0.268 61 Y C 0.979 177.050 175.900 0.284 0.000 1.177 61 Y CA -0.863 57.319 58.100 0.136 0.000 1.265 61 Y CB -0.588 37.955 38.460 0.138 0.000 1.103 61 Y HN 0.375 nan 8.280 nan 0.000 0.522 62 H N 0.205 119.412 119.070 0.228 0.000 2.848 62 H HA 0.428 4.984 4.556 0.000 0.000 0.341 62 H C 0.750 176.194 175.328 0.193 0.000 1.060 62 H CA 0.337 56.538 56.048 0.255 0.000 1.444 62 H CB 0.691 30.595 29.762 0.237 0.000 1.446 62 H HN 0.460 nan 8.280 nan 0.000 0.583 63 G N 1.496 110.502 108.800 0.342 0.000 2.356 63 G HA2 0.164 4.124 3.960 0.000 0.000 0.288 63 G HA3 0.164 4.124 3.960 0.000 0.000 0.288 63 G C -1.874 173.200 174.900 0.291 0.000 1.302 63 G CA -0.798 44.438 45.100 0.228 0.000 0.887 63 G HN 0.903 nan 8.290 nan 0.000 0.521 64 H N -2.815 116.318 119.070 0.105 0.000 2.987 64 H HA 0.680 5.236 4.556 0.000 0.000 0.316 64 H C -2.038 173.276 175.328 -0.023 0.000 1.380 64 H CA -0.760 55.303 56.048 0.024 0.000 1.160 64 H CB 1.358 31.038 29.762 -0.137 0.000 1.865 64 H HN 0.971 nan 8.280 nan 0.000 0.521 65 V N 1.930 121.898 119.914 0.090 0.000 2.577 65 V HA 0.219 4.339 4.120 0.000 0.000 0.303 65 V C -0.704 175.351 176.094 -0.066 0.000 1.042 65 V CA -0.718 61.536 62.300 -0.076 0.000 0.872 65 V CB 1.675 33.454 31.823 -0.073 0.000 0.998 65 V HN 0.694 nan 8.190 nan 0.000 0.423 66 D N 2.862 123.153 120.400 -0.182 0.000 2.175 66 D HA 0.516 5.156 4.640 0.000 0.000 0.248 66 D C -0.976 175.143 176.300 -0.301 0.000 1.047 66 D CA 0.068 54.009 54.000 -0.097 0.000 0.883 66 D CB 1.741 42.508 40.800 -0.056 0.000 1.180 66 D HN 0.472 nan 8.370 nan 0.000 0.438 67 W N 1.395 122.776 121.300 0.136 0.000 2.839 67 W HA 0.374 5.034 4.660 -0.000 0.000 0.334 67 W C -0.202 176.367 176.519 0.083 0.000 1.064 67 W CA -0.859 56.542 57.345 0.094 0.000 1.236 67 W CB 1.167 30.640 29.460 0.021 0.000 1.405 67 W HN 0.053 nan 8.180 nan 0.000 0.478 68 L N 4.432 125.783 121.223 0.213 0.000 2.462 68 L HA 0.082 4.422 4.340 0.000 0.000 0.272 68 L C 0.892 177.719 176.870 -0.073 0.000 1.166 68 L CA 0.351 55.123 54.840 -0.114 0.000 0.880 68 L CB 0.911 42.943 42.059 -0.044 0.000 1.142 68 L HN 0.731 nan 8.230 nan 0.000 0.473 69 M N 4.485 123.940 119.600 -0.242 0.000 2.595 69 M HA 0.038 4.519 4.480 0.000 0.000 0.248 69 M C -0.713 175.160 176.300 -0.713 0.000 1.119 69 M CA 0.701 55.727 55.300 -0.456 0.000 1.079 69 M CB 0.019 32.266 32.600 -0.588 0.000 1.472 69 M HN 0.442 nan 8.290 nan 0.000 0.501 70 Y N -1.852 118.425 120.300 -0.037 0.000 2.598 70 Y HA 0.529 5.081 4.550 0.002 0.000 0.340 70 Y C 0.937 176.837 175.900 0.000 0.000 1.038 70 Y CA -0.893 57.195 58.100 -0.019 0.000 1.100 70 Y CB 1.062 39.503 38.460 -0.031 0.000 1.281 70 Y HN -0.142 nan 8.280 nan 0.000 0.488 71 A N -0.177 122.751 122.820 0.180 0.000 2.016 71 A HA -0.023 4.297 4.320 0.000 0.000 0.217 71 A C 0.073 177.712 177.584 0.093 0.000 1.162 71 A CA 1.224 53.328 52.037 0.111 0.000 0.662 71 A CB -0.286 18.771 19.000 0.095 0.000 0.812 71 A HN 0.683 nan 8.150 nan 0.000 0.450 72 D N -0.589 119.868 120.400 0.096 0.000 2.344 72 D HA 0.513 5.153 4.640 0.000 0.000 0.239 72 D C 0.002 176.333 176.300 0.052 0.000 1.064 72 D CA -0.064 53.971 54.000 0.057 0.000 0.829 72 D CB 1.268 42.088 40.800 0.033 0.000 1.129 72 D HN 0.071 nan 8.370 nan 0.000 0.506 73 S N 0.000 115.727 115.700 0.044 0.000 2.498 73 S HA 0.000 4.470 4.470 0.000 0.000 0.327 73 S CA 0.000 58.225 58.200 0.041 0.000 1.107 73 S CB 0.000 63.225 63.200 0.041 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517