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 3ltc_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 0.019 0.000 0.000 5 D CB 0.000 40.810 40.800 0.017 0.000 0.000 6 D N 1.841 122.264 120.400 0.038 0.000 2.178 6 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 6 D C 1.108 177.446 176.300 0.064 0.000 0.980 6 D CA 0.780 54.812 54.000 0.052 0.000 0.842 6 D CB 0.300 41.133 40.800 0.055 0.000 0.948 6 D HN 0.455 nan 8.370 nan 0.000 0.472 7 D N 0.864 121.306 120.400 0.069 0.000 2.182 7 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 7 D C 1.443 177.769 176.300 0.042 0.000 0.986 7 D CA 0.810 54.861 54.000 0.085 0.000 0.847 7 D CB -0.114 40.762 40.800 0.127 0.000 0.942 7 D HN 0.193 nan 8.370 nan 0.000 0.467 8 D N 0.437 120.854 120.400 0.028 0.000 2.144 8 D HA -0.081 4.558 4.640 -0.000 0.000 0.200 8 D C 1.955 178.253 176.300 -0.003 0.000 0.978 8 D CA 0.634 54.634 54.000 -0.001 0.000 0.833 8 D CB -0.021 40.773 40.800 -0.010 0.000 0.961 8 D HN 0.274 nan 8.370 nan 0.000 0.470 9 K N 0.592 121.008 120.400 0.027 0.000 2.063 9 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 9 K C 2.033 178.712 176.600 0.131 0.000 1.048 9 K CA 1.067 57.390 56.287 0.060 0.000 0.928 9 K CB -0.004 32.564 32.500 0.113 0.000 0.713 9 K HN -0.080 nan 8.250 nan 0.000 0.442 10 K N 1.101 121.567 120.400 0.111 0.000 2.025 10 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 10 K C 1.985 178.607 176.600 0.037 0.000 1.049 10 K CA 1.945 58.296 56.287 0.106 0.000 0.933 10 K CB -0.657 31.869 32.500 0.044 0.000 0.714 10 K HN 0.009 nan 8.250 nan 0.000 0.438 11 T N 1.426 115.962 114.554 -0.030 0.000 2.684 11 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 11 T C 1.528 176.180 174.700 -0.079 0.000 1.036 11 T CA 1.705 63.754 62.100 -0.084 0.000 1.148 11 T CB -0.445 68.369 68.868 -0.090 0.000 0.863 11 T HN 0.266 nan 8.240 nan 0.000 0.436 12 N N -0.050 118.604 118.700 -0.076 0.000 2.166 12 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 12 N C 1.485 176.909 175.510 -0.143 0.000 1.019 12 N CA 0.904 53.872 53.050 -0.136 0.000 0.856 12 N CB -0.399 37.971 38.487 -0.196 0.000 0.993 12 N HN 0.576 nan 8.380 nan 0.000 0.426 13 W N 1.377 122.604 121.300 -0.121 0.000 2.381 13 W HA 0.033 4.693 4.660 0.001 0.000 0.301 13 W C 2.026 178.400 176.519 -0.242 0.000 1.205 13 W CA 0.354 57.608 57.345 -0.152 0.000 1.285 13 W CB -0.277 29.106 29.460 -0.129 0.000 1.133 13 W HN 0.015 nan 8.180 nan 0.000 0.521 14 L N 0.129 121.340 121.223 -0.019 0.000 2.083 14 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 14 L C 2.252 179.022 176.870 -0.165 0.000 1.083 14 L CA 1.351 56.055 54.840 -0.226 0.000 0.752 14 L CB -0.843 41.063 42.059 -0.255 0.000 0.899 14 L HN -0.023 nan 8.230 nan 0.000 0.433 15 K N -0.090 120.236 120.400 -0.123 0.000 2.026 15 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 15 K C 2.274 178.848 176.600 -0.043 0.000 1.048 15 K CA 1.437 57.668 56.287 -0.093 0.000 0.929 15 K CB -0.178 32.258 32.500 -0.108 0.000 0.713 15 K HN 0.169 nan 8.250 nan 0.000 0.439 16 R N 1.161 121.626 120.500 -0.058 0.000 2.073 16 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 16 R C 2.193 178.494 176.300 0.002 0.000 1.134 16 R CA 1.324 57.401 56.100 -0.038 0.000 0.952 16 R CB -0.233 30.017 30.300 -0.083 0.000 0.850 16 R HN 0.122 nan 8.270 nan 0.000 0.433 17 I N -0.075 120.489 120.570 -0.010 0.000 2.179 17 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 17 I C 2.183 178.258 176.117 -0.071 0.000 1.088 17 I CA 1.361 62.607 61.300 -0.089 0.000 1.357 17 I CB -0.396 37.369 38.000 -0.391 0.000 1.051 17 I HN 0.259 nan 8.210 nan 0.000 0.409 18 Y N 1.495 121.685 120.300 -0.184 0.000 2.181 18 Y HA -0.263 4.287 4.550 -0.001 0.000 0.288 18 Y C 2.771 178.626 175.900 -0.075 0.000 1.146 18 Y CA 1.713 59.730 58.100 -0.138 0.000 1.164 18 Y CB -0.266 38.072 38.460 -0.203 0.000 0.982 18 Y HN -0.026 nan 8.280 nan 0.000 0.515 19 R N -0.118 120.346 120.500 -0.059 0.000 2.062 19 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 19 R C 2.014 178.248 176.300 -0.111 0.000 1.128 19 R CA 1.899 57.943 56.100 -0.093 0.000 0.960 19 R CB -0.434 29.853 30.300 -0.022 0.000 0.855 19 R HN 0.388 nan 8.270 nan 0.000 0.432 20 V N -1.573 118.298 119.914 -0.071 0.000 3.541 20 V HA 0.235 4.355 4.120 -0.000 0.000 0.267 20 V C 0.390 176.459 176.094 -0.043 0.000 1.213 20 V CA 0.369 62.642 62.300 -0.044 0.000 1.149 20 V CB -0.296 31.522 31.823 -0.009 0.000 0.822 20 V HN 0.096 nan 8.190 nan 0.000 0.462 21 R N 2.423 122.884 120.500 -0.066 0.000 2.352 21 R HA 0.466 4.806 4.340 -0.000 0.000 0.304 21 R C -2.676 173.571 176.300 -0.089 0.000 1.104 21 R CA -1.696 54.379 56.100 -0.043 0.000 0.991 21 R CB 1.610 31.914 30.300 0.007 0.000 1.140 21 R HN 0.370 nan 8.270 nan 0.000 0.540 22 P HA 0.016 nan 4.420 nan 0.000 0.286 22 P C 0.267 177.543 177.300 -0.040 0.000 1.293 22 P CA -0.602 62.443 63.100 -0.092 0.000 0.770 22 P CB 0.615 32.276 31.700 -0.066 0.000 1.206 23 C N 0.979 120.265 119.300 -0.023 0.000 2.378 23 C HA -0.032 4.428 4.460 -0.000 0.000 0.395 23 C C 2.326 177.311 174.990 -0.009 0.000 1.476 23 C CA 0.317 59.344 59.018 0.014 0.000 1.541 23 C CB -1.500 26.250 27.740 0.017 0.000 2.524 23 C HN 0.403 nan 8.230 nan 0.000 0.595 24 V N 3.418 123.338 119.914 0.010 0.000 3.141 24 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 24 V C 2.017 177.977 176.094 -0.224 0.000 1.126 24 V CA 2.061 64.342 62.300 -0.032 0.000 1.141 24 V CB -0.849 31.024 31.823 0.084 0.000 0.743 24 V HN 0.951 nan 8.190 nan 0.000 0.492 25 K N 1.388 121.642 120.400 -0.243 0.000 2.161 25 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 25 K C 2.034 178.525 176.600 -0.182 0.000 1.035 25 K CA 1.801 57.870 56.287 -0.363 0.000 0.970 25 K CB -0.684 31.645 32.500 -0.285 0.000 0.866 25 K HN 0.692 nan 8.250 nan 0.000 0.461 26 C N 0.585 119.828 119.300 -0.095 0.000 2.563 26 C HA 0.413 4.873 4.460 -0.000 0.000 0.268 26 C C 0.684 175.647 174.990 -0.046 0.000 1.365 26 C CA -0.099 58.885 59.018 -0.056 0.000 1.754 26 C CB -0.795 26.929 27.740 -0.026 0.000 1.932 26 C HN 0.596 nan 8.230 nan 0.000 0.536 27 K N -0.543 119.828 120.400 -0.049 0.000 3.209 27 K HA -0.165 4.155 4.320 -0.000 0.000 0.289 27 K C 0.568 177.152 176.600 -0.027 0.000 1.191 27 K CA 0.591 56.857 56.287 -0.036 0.000 0.851 27 K CB -1.508 30.971 32.500 -0.034 0.000 1.242 27 K HN 0.580 nan 8.250 nan 0.000 0.480 28 V N -1.517 118.383 119.914 -0.023 0.000 3.177 28 V HA 0.228 4.348 4.120 -0.000 0.000 0.219 28 V C 0.661 176.744 176.094 -0.018 0.000 1.344 28 V CA 0.590 62.879 62.300 -0.019 0.000 1.324 28 V CB 0.514 32.331 31.823 -0.011 0.000 1.165 28 V HN 0.370 nan 8.190 nan 0.000 0.510 29 A N 2.994 125.810 122.820 -0.006 0.000 2.445 29 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 29 A C -2.299 175.276 177.584 -0.015 0.000 1.075 29 A CA -0.750 51.291 52.037 0.007 0.000 0.777 29 A CB -0.499 18.521 19.000 0.033 0.000 1.013 29 A HN 0.311 nan 8.150 nan 0.000 0.493 30 P HA 0.188 nan 4.420 nan 0.000 0.272 30 P C -0.511 176.801 177.300 0.020 0.000 1.240 30 P CA -0.183 62.846 63.100 -0.119 0.000 0.791 30 P CB 0.489 32.121 31.700 -0.113 0.000 0.978 31 R N 0.520 121.009 120.500 -0.018 0.000 2.582 31 R HA 0.217 4.557 4.340 -0.000 0.000 0.271 31 R C 0.471 177.066 176.300 0.493 0.000 1.078 31 R CA -0.413 55.824 56.100 0.229 0.000 1.127 31 R CB 0.064 30.502 30.300 0.230 0.000 1.038 31 R HN 0.495 nan 8.270 nan 0.000 0.500 32 D N 1.297 121.929 120.400 0.387 0.000 2.361 32 D HA 0.135 4.774 4.640 -0.000 0.000 0.239 32 D C -0.639 176.037 176.300 0.628 0.000 1.200 32 D CA 0.229 54.450 54.000 0.369 0.000 0.915 32 D CB 0.650 41.503 40.800 0.088 0.000 1.170 32 D HN 0.391 nan 8.370 nan 0.000 0.444 33 W N 0.289 121.803 121.300 0.357 0.000 2.989 33 W HA 0.480 5.139 4.660 -0.001 0.000 0.344 33 W C -1.614 175.007 176.519 0.170 0.000 1.233 33 W CA -0.975 56.499 57.345 0.214 0.000 1.187 33 W CB 0.066 29.570 29.460 0.073 0.000 1.443 33 W HN 0.516 nan 8.180 nan 0.000 0.573 34 K N 0.199 120.744 120.400 0.242 0.000 2.556 34 K HA 0.695 5.015 4.320 -0.000 0.000 0.274 34 K C -1.305 175.451 176.600 0.261 0.000 0.966 34 K CA -0.916 55.414 56.287 0.072 0.000 0.865 34 K CB 2.145 34.652 32.500 0.011 0.000 1.444 34 K HN 0.577 nan 8.250 nan 0.000 0.433 35 V N -0.741 119.312 119.914 0.231 0.000 2.483 35 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 35 V C -1.085 175.081 176.094 0.120 0.000 1.035 35 V CA -0.719 61.704 62.300 0.204 0.000 0.896 35 V CB 0.751 32.708 31.823 0.223 0.000 0.986 35 V HN 0.875 nan 8.190 nan 0.000 0.447 36 K N 3.308 123.779 120.400 0.119 0.000 2.637 36 K HA 0.564 4.883 4.320 -0.000 0.000 0.248 36 K C -0.132 176.552 176.600 0.140 0.000 0.971 36 K CA -0.815 55.529 56.287 0.094 0.000 0.858 36 K CB 1.447 33.975 32.500 0.047 0.000 1.170 36 K HN 0.604 nan 8.250 nan 0.000 0.443 37 N N 2.312 121.086 118.700 0.123 0.000 1.424 37 N HA -0.276 4.464 4.740 -0.000 0.000 0.147 37 N C -0.086 175.535 175.510 0.184 0.000 0.709 37 N CA 1.710 54.847 53.050 0.145 0.000 1.052 37 N CB -0.614 37.962 38.487 0.149 0.000 1.281 37 N HN 0.761 nan 8.380 nan 0.000 0.478 38 K N 1.275 121.816 120.400 0.235 0.000 2.440 38 K HA 0.194 4.513 4.320 -0.000 0.000 0.206 38 K C -0.600 175.953 176.600 -0.078 0.000 1.025 38 K CA 0.084 56.467 56.287 0.160 0.000 1.135 38 K CB 0.150 32.744 32.500 0.157 0.000 0.856 38 K HN 0.382 nan 8.250 nan 0.000 0.502 39 H N -0.106 119.021 119.070 0.095 0.000 2.622 39 H HA 0.311 4.867 4.556 0.001 0.000 0.363 39 H C -1.294 174.080 175.328 0.076 0.000 1.151 39 H CA -0.943 55.151 56.048 0.077 0.000 1.184 39 H CB 1.692 31.487 29.762 0.056 0.000 1.643 39 H HN -0.093 nan 8.280 nan 0.000 0.531 40 L N 2.347 123.690 121.223 0.200 0.000 2.265 40 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 40 L C -0.164 176.847 176.870 0.234 0.000 1.033 40 L CA -0.437 54.513 54.840 0.183 0.000 0.814 40 L CB 0.607 42.720 42.059 0.091 0.000 1.203 40 L HN 0.597 nan 8.230 nan 0.000 0.423 41 R N 6.068 126.648 120.500 0.134 0.000 2.202 41 R HA 0.519 4.859 4.340 -0.000 0.000 0.334 41 R C -1.184 175.116 176.300 0.000 0.000 1.036 41 R CA -0.370 55.717 56.100 -0.021 0.000 0.878 41 R CB 0.419 30.532 30.300 -0.312 0.000 1.067 41 R HN 0.780 nan 8.270 nan 0.000 0.457 42 I N 6.042 126.704 120.570 0.154 0.000 2.307 42 I HA 0.195 4.364 4.170 -0.000 0.000 0.289 42 I C -0.439 175.762 176.117 0.141 0.000 1.021 42 I CA -0.826 60.625 61.300 0.252 0.000 1.224 42 I CB 0.665 38.909 38.000 0.407 0.000 1.376 42 I HN 0.570 nan 8.210 nan 0.000 0.470 43 Y N 4.961 125.422 120.300 0.268 0.000 2.299 43 Y HA 0.083 4.632 4.550 -0.001 0.000 0.335 43 Y C 1.611 177.625 175.900 0.190 0.000 1.287 43 Y CA -0.098 58.114 58.100 0.186 0.000 1.424 43 Y CB 0.362 38.847 38.460 0.043 0.000 1.326 43 Y HN 0.476 nan 8.280 nan 0.000 0.567 44 N N 0.339 119.254 118.700 0.358 0.000 2.331 44 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 44 N C -0.168 175.485 175.510 0.238 0.000 1.019 44 N CA 1.090 54.303 53.050 0.273 0.000 0.881 44 N CB 0.107 38.760 38.487 0.276 0.000 0.972 44 N HN 0.562 nan 8.380 nan 0.000 0.435 45 M N -0.129 119.622 119.600 0.253 0.000 2.664 45 M HA 0.285 4.765 4.480 -0.000 0.000 0.314 45 M C 0.147 176.556 176.300 0.181 0.000 1.200 45 M CA -1.009 54.410 55.300 0.200 0.000 0.916 45 M CB 2.683 35.434 32.600 0.251 0.000 1.717 45 M HN 0.057 nan 8.290 nan 0.000 0.470 46 C N 0.266 119.650 119.300 0.140 0.000 2.705 46 C HA 0.246 4.706 4.460 -0.000 0.000 0.365 46 C C 1.657 176.731 174.990 0.140 0.000 1.353 46 C CA -0.402 58.697 59.018 0.135 0.000 2.339 46 C CB 0.205 28.004 27.740 0.098 0.000 2.576 46 C HN 1.032 nan 8.230 nan 0.000 0.716 47 K N 0.469 120.937 120.400 0.113 0.000 2.097 47 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 47 K C 2.113 178.796 176.600 0.139 0.000 1.050 47 K CA 2.289 58.647 56.287 0.118 0.000 0.938 47 K CB -0.743 31.792 32.500 0.059 0.000 0.718 47 K HN 0.903 nan 8.250 nan 0.000 0.442 48 T N -0.215 114.395 114.554 0.093 0.000 2.684 48 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 48 T C 2.031 176.770 174.700 0.065 0.000 1.036 48 T CA 1.589 63.728 62.100 0.064 0.000 1.148 48 T CB -0.642 68.254 68.868 0.046 0.000 0.863 48 T HN 0.300 nan 8.240 nan 0.000 0.436 49 C N 0.750 120.100 119.300 0.084 0.000 2.440 49 C HA 0.070 4.530 4.460 -0.000 0.000 0.278 49 C C 2.343 177.404 174.990 0.119 0.000 1.295 49 C CA -0.268 58.796 59.018 0.078 0.000 1.738 49 C CB -1.437 26.341 27.740 0.064 0.000 1.987 49 C HN 0.583 nan 8.230 nan 0.000 0.492 50 F N 2.974 122.945 119.950 0.036 0.000 2.102 50 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 50 F C 2.138 177.949 175.800 0.019 0.000 1.105 50 F CA 1.843 59.859 58.000 0.028 0.000 1.239 50 F CB -0.681 38.283 39.000 -0.059 0.000 0.991 50 F HN 0.163 nan 8.300 nan 0.000 0.474 51 N N 0.840 119.464 118.700 -0.127 0.000 2.104 51 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 51 N C 1.655 177.050 175.510 -0.192 0.000 1.024 51 N CA 1.650 54.573 53.050 -0.212 0.000 0.853 51 N CB -1.012 37.454 38.487 -0.035 0.000 1.008 51 N HN 0.461 nan 8.380 nan 0.000 0.424 52 N N 0.641 119.284 118.700 -0.094 0.000 2.166 52 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 52 N C 1.644 177.113 175.510 -0.068 0.000 1.019 52 N CA 1.628 54.643 53.050 -0.060 0.000 0.856 52 N CB -0.189 38.287 38.487 -0.018 0.000 0.993 52 N HN 0.230 nan 8.380 nan 0.000 0.426 53 S N 0.009 115.667 115.700 -0.071 0.000 2.399 53 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 53 S C 1.914 176.477 174.600 -0.061 0.000 1.022 53 S CA 0.817 59.009 58.200 -0.012 0.000 0.983 53 S CB -0.527 62.757 63.200 0.140 0.000 0.803 53 S HN 0.257 nan 8.310 nan 0.000 0.480 54 I N 3.193 123.647 120.570 -0.195 0.000 2.179 54 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 54 I C 2.106 178.168 176.117 -0.091 0.000 1.088 54 I CA 1.325 62.526 61.300 -0.164 0.000 1.357 54 I CB -1.618 36.214 38.000 -0.280 0.000 1.051 54 I HN 0.290 nan 8.210 nan 0.000 0.409 55 D N 0.978 121.325 120.400 -0.088 0.000 2.144 55 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 55 D C 2.128 178.406 176.300 -0.036 0.000 0.984 55 D CA 1.363 55.331 54.000 -0.053 0.000 0.834 55 D CB -0.129 40.643 40.800 -0.046 0.000 0.955 55 D HN 0.545 nan 8.370 nan 0.000 0.465 56 I N -3.459 117.091 120.570 -0.032 0.000 3.578 56 I HA 0.270 4.440 4.170 -0.000 0.000 0.295 56 I C 1.210 177.314 176.117 -0.022 0.000 1.280 56 I CA 0.695 61.983 61.300 -0.019 0.000 1.347 56 I CB 0.029 38.024 38.000 -0.007 0.000 1.051 56 I HN 0.017 nan 8.210 nan 0.000 0.460 57 G N 1.904 110.686 108.800 -0.030 0.000 2.137 57 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.237 57 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.237 57 G C -0.396 174.471 174.900 -0.055 0.000 1.002 57 G CA 0.379 45.459 45.100 -0.034 0.000 0.702 57 G HN 0.575 nan 8.290 nan 0.000 0.515 58 D N 0.591 120.951 120.400 -0.067 0.000 2.349 58 D HA 0.481 5.121 4.640 -0.000 0.000 0.232 58 D C 0.946 177.075 176.300 -0.284 0.000 1.071 58 D CA -0.314 53.622 54.000 -0.107 0.000 0.832 58 D CB 0.970 41.756 40.800 -0.022 0.000 1.086 58 D HN 0.173 nan 8.370 nan 0.000 0.504 59 D N 1.212 121.388 120.400 -0.374 0.000 2.340 59 D HA -0.019 4.621 4.640 -0.000 0.000 0.217 59 D C 1.115 177.143 176.300 -0.453 0.000 1.081 59 D CA -0.038 53.514 54.000 -0.746 0.000 0.842 59 D CB -0.019 40.535 40.800 -0.410 0.000 0.934 59 D HN 0.231 nan 8.370 nan 0.000 0.511 60 T N -0.054 114.295 114.554 -0.340 0.000 2.699 60 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 60 T C 0.731 175.129 174.700 -0.503 0.000 1.036 60 T CA 1.397 63.228 62.100 -0.447 0.000 1.147 60 T CB -0.409 68.079 68.868 -0.634 0.000 0.862 60 T HN 0.317 nan 8.240 nan 0.000 0.446 61 Y N 0.091 120.406 120.300 0.026 0.000 2.468 61 Y HA 0.253 4.803 4.550 0.000 0.000 0.268 61 Y C 0.985 177.056 175.900 0.285 0.000 1.177 61 Y CA -0.887 57.296 58.100 0.138 0.000 1.265 61 Y CB -0.592 37.954 38.460 0.144 0.000 1.103 61 Y HN 0.375 nan 8.280 nan 0.000 0.522 62 H N 0.190 119.395 119.070 0.226 0.000 2.848 62 H HA 0.420 4.976 4.556 -0.001 0.000 0.341 62 H C 0.756 176.198 175.328 0.190 0.000 1.060 62 H CA 0.354 56.552 56.048 0.251 0.000 1.444 62 H CB 0.671 30.574 29.762 0.234 0.000 1.446 62 H HN 0.456 nan 8.280 nan 0.000 0.583 63 G N 1.474 110.478 108.800 0.341 0.000 2.359 63 G HA2 0.172 4.132 3.960 -0.000 0.000 0.293 63 G HA3 0.172 4.132 3.960 -0.000 0.000 0.293 63 G C -1.870 173.200 174.900 0.284 0.000 1.300 63 G CA -0.800 44.431 45.100 0.217 0.000 0.888 63 G HN 0.903 nan 8.290 nan 0.000 0.541 64 H N -2.861 116.272 119.070 0.106 0.000 2.987 64 H HA 0.675 5.230 4.556 -0.001 0.000 0.316 64 H C -1.996 173.320 175.328 -0.019 0.000 1.380 64 H CA -0.747 55.317 56.048 0.026 0.000 1.160 64 H CB 1.326 31.003 29.762 -0.142 0.000 1.865 64 H HN 0.975 nan 8.280 nan 0.000 0.521 65 V N 1.894 121.869 119.914 0.102 0.000 2.577 65 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 65 V C -0.671 175.395 176.094 -0.046 0.000 1.042 65 V CA -0.727 61.539 62.300 -0.056 0.000 0.872 65 V CB 1.601 33.389 31.823 -0.059 0.000 0.998 65 V HN 0.677 nan 8.190 nan 0.000 0.423 66 D N 2.988 123.302 120.400 -0.143 0.000 2.210 66 D HA 0.492 5.131 4.640 -0.000 0.000 0.249 66 D C -0.915 175.216 176.300 -0.281 0.000 1.062 66 D CA 0.110 54.064 54.000 -0.076 0.000 0.891 66 D CB 1.621 42.407 40.800 -0.023 0.000 1.186 66 D HN 0.471 nan 8.370 nan 0.000 0.432 67 W N 1.364 122.737 121.300 0.122 0.000 2.839 67 W HA 0.383 5.044 4.660 0.001 0.000 0.334 67 W C -0.195 176.344 176.519 0.032 0.000 1.064 67 W CA -0.875 56.511 57.345 0.069 0.000 1.236 67 W CB 1.168 30.632 29.460 0.007 0.000 1.405 67 W HN 0.058 nan 8.180 nan 0.000 0.478 68 L N 4.344 125.664 121.223 0.161 0.000 2.410 68 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 68 L C 0.850 177.658 176.870 -0.103 0.000 1.144 68 L CA 0.235 54.978 54.840 -0.161 0.000 0.863 68 L CB 0.939 42.957 42.059 -0.068 0.000 1.140 68 L HN 0.721 nan 8.230 nan 0.000 0.463 69 M N 4.456 123.897 119.600 -0.265 0.000 2.561 69 M HA 0.052 4.532 4.480 -0.000 0.000 0.238 69 M C -0.765 175.072 176.300 -0.772 0.000 1.131 69 M CA 0.632 55.645 55.300 -0.479 0.000 1.046 69 M CB 0.010 32.250 32.600 -0.601 0.000 1.532 69 M HN 0.442 nan 8.290 nan 0.000 0.497 70 Y N -1.794 118.481 120.300 -0.042 0.000 2.598 70 Y HA 0.531 5.080 4.550 -0.001 0.000 0.340 70 Y C 0.968 176.867 175.900 -0.001 0.000 1.038 70 Y CA -0.875 57.212 58.100 -0.021 0.000 1.100 70 Y CB 1.063 39.505 38.460 -0.031 0.000 1.281 70 Y HN -0.132 nan 8.280 nan 0.000 0.488 71 A N -0.126 122.799 122.820 0.175 0.000 2.016 71 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 71 A C 0.101 177.741 177.584 0.093 0.000 1.162 71 A CA 1.400 53.502 52.037 0.109 0.000 0.662 71 A CB -0.306 18.750 19.000 0.093 0.000 0.812 71 A HN 0.684 nan 8.150 nan 0.000 0.450 72 D N -0.707 119.753 120.400 0.100 0.000 2.344 72 D HA 0.508 5.148 4.640 -0.000 0.000 0.239 72 D C -0.012 176.322 176.300 0.057 0.000 1.064 72 D CA -0.106 53.931 54.000 0.061 0.000 0.829 72 D CB 1.273 42.096 40.800 0.039 0.000 1.129 72 D HN 0.062 nan 8.370 nan 0.000 0.506 73 S N 0.000 115.729 115.700 0.049 0.000 2.498 73 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 73 S CA 0.000 58.227 58.200 0.045 0.000 1.107 73 S CB 0.000 63.226 63.200 0.043 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517