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 2y0s_1_Z DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLSIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.132 176.117 0.025 0.000 0.000 9 I CA 0.000 61.305 61.300 0.008 0.000 0.000 9 I CB 0.000 38.002 38.000 0.003 0.000 0.000 10 D N 7.079 127.501 120.400 0.037 0.000 4.478 10 D HA -0.100 4.540 4.640 0.000 0.000 0.238 10 D C -2.134 174.246 176.300 0.133 0.000 1.056 10 D CA 0.363 54.404 54.000 0.070 0.000 1.245 10 D CB 0.326 41.177 40.800 0.086 0.000 0.794 10 D HN 0.392 nan 8.370 nan 0.000 0.394 11 P HA 0.199 nan 4.420 nan 0.000 0.241 11 P C 0.327 177.691 177.300 0.108 0.000 1.783 11 P CA -0.424 62.767 63.100 0.151 0.000 1.052 11 P CB 0.300 32.035 31.700 0.059 0.000 1.594 12 R N 0.381 120.904 120.500 0.040 0.000 2.896 12 R HA 0.187 4.527 4.340 0.000 0.000 0.258 12 R C 0.764 176.797 176.300 -0.445 0.000 1.240 12 R CA -1.182 54.814 56.100 -0.174 0.000 1.109 12 R CB -0.752 29.448 30.300 -0.166 0.000 1.081 12 R HN 0.103 nan 8.270 nan 0.000 0.562 13 I N 3.222 123.563 120.570 -0.381 0.000 3.446 13 I HA -0.196 3.974 4.170 0.000 0.000 0.294 13 I C -0.597 175.251 176.117 -0.449 0.000 1.185 13 I CA 1.090 62.217 61.300 -0.287 0.000 1.617 13 I CB -0.647 37.263 38.000 -0.149 0.000 1.576 13 I HN 0.232 nan 8.210 nan 0.000 0.741 14 H N 7.358 126.476 119.070 0.079 0.000 2.808 14 H HA 0.157 4.713 4.556 0.000 0.000 0.268 14 H C 0.092 175.538 175.328 0.198 0.000 1.306 14 H CA -0.322 55.789 56.048 0.106 0.000 1.565 14 H CB 0.126 29.935 29.762 0.078 0.000 1.632 14 H HN 0.637 nan 8.280 nan 0.000 0.525 15 Y N 1.333 121.699 120.300 0.110 0.000 2.801 15 Y HA -0.488 4.062 4.550 0.000 0.000 0.472 15 Y C 0.816 176.746 175.900 0.050 0.000 1.151 15 Y CA 2.391 60.532 58.100 0.068 0.000 2.731 15 Y CB -1.323 37.177 38.460 0.066 0.000 1.146 15 Y HN 0.417 nan 8.280 nan 0.000 0.611 16 L N 0.048 121.211 121.223 -0.100 0.000 2.202 16 L HA 0.214 4.554 4.340 0.000 0.000 0.205 16 L C 1.078 177.912 176.870 -0.059 0.000 1.083 16 L CA 0.787 55.491 54.840 -0.226 0.000 0.790 16 L CB -0.047 41.886 42.059 -0.210 0.000 0.942 16 L HN 0.264 nan 8.230 nan 0.000 0.452 17 V N 3.499 123.428 119.914 0.025 0.000 2.446 17 V HA 0.166 4.287 4.120 0.000 0.000 0.276 17 V C -1.689 174.450 176.094 0.075 0.000 1.030 17 V CA -1.588 60.758 62.300 0.077 0.000 1.033 17 V CB 0.596 32.465 31.823 0.078 0.000 0.993 17 V HN -0.034 nan 8.190 nan 0.000 0.477 18 P HA 0.243 nan 4.420 nan 0.000 0.286 18 P C -1.087 176.275 177.300 0.103 0.000 1.293 18 P CA -0.556 62.556 63.100 0.020 0.000 0.770 18 P CB 0.757 32.403 31.700 -0.091 0.000 1.206 19 K N 0.455 120.871 120.400 0.027 0.000 2.276 19 K HA 0.295 4.616 4.320 0.000 0.000 0.285 19 K C -0.314 176.324 176.600 0.064 0.000 1.062 19 K CA -0.300 56.042 56.287 0.091 0.000 0.918 19 K CB 0.102 32.617 32.500 0.026 0.000 1.055 19 K HN 0.510 nan 8.250 nan 0.000 0.477 20 H N 1.356 120.422 119.070 -0.008 0.000 2.463 20 H HA 0.302 4.858 4.556 0.000 0.000 0.332 20 H C -0.649 174.690 175.328 0.018 0.000 1.127 20 H CA -0.518 55.535 56.048 0.009 0.000 1.238 20 H CB 1.222 30.991 29.762 0.013 0.000 1.478 20 H HN 0.455 nan 8.280 nan 0.000 0.499 21 E N 1.338 121.622 120.200 0.139 0.000 2.256 21 E HA 0.340 4.690 4.350 0.000 0.000 0.268 21 E C -0.893 175.764 176.600 0.096 0.000 0.877 21 E CA -0.874 55.585 56.400 0.099 0.000 0.757 21 E CB 2.677 32.425 29.700 0.079 0.000 1.183 21 E HN 0.237 nan 8.360 nan 0.000 0.418 22 V N 3.968 123.923 119.914 0.069 0.000 2.572 22 V HA 0.114 4.234 4.120 0.000 0.000 0.291 22 V C 0.309 176.433 176.094 0.050 0.000 1.039 22 V CA -0.202 62.129 62.300 0.052 0.000 1.055 22 V CB 0.183 32.023 31.823 0.028 0.000 0.969 22 V HN 0.563 nan 8.190 nan 0.000 0.482 23 L N 3.739 124.991 121.223 0.049 0.000 2.312 23 L HA 0.345 4.686 4.340 0.000 0.000 0.281 23 L C 0.678 177.564 176.870 0.027 0.000 1.070 23 L CA -0.004 54.861 54.840 0.042 0.000 0.805 23 L CB 1.602 43.681 42.059 0.035 0.000 1.174 23 L HN 0.675 nan 8.230 nan 0.000 0.434 24 S N 3.106 118.822 115.700 0.027 0.000 2.549 24 S HA 0.128 4.598 4.470 0.000 0.000 0.279 24 S C 1.602 176.217 174.600 0.026 0.000 1.321 24 S CA -0.721 57.491 58.200 0.021 0.000 1.054 24 S CB 0.930 64.141 63.200 0.020 0.000 0.899 24 S HN 0.396 nan 8.310 nan 0.000 0.497 25 I N 2.470 123.054 120.570 0.022 0.000 2.300 25 I HA -0.239 3.931 4.170 0.000 0.000 0.252 25 I C 1.844 177.991 176.117 0.050 0.000 1.119 25 I CA 1.549 62.869 61.300 0.033 0.000 1.384 25 I CB -1.125 36.884 38.000 0.014 0.000 1.062 25 I HN 0.649 nan 8.210 nan 0.000 0.426 26 D N 0.804 121.222 120.400 0.030 0.000 2.097 26 D HA -0.204 4.436 4.640 0.000 0.000 0.197 26 D C 1.932 178.281 176.300 0.082 0.000 0.984 26 D CA 1.655 55.675 54.000 0.033 0.000 0.826 26 D CB -0.079 40.729 40.800 0.012 0.000 0.973 26 D HN 0.656 nan 8.370 nan 0.000 0.460 27 E N 0.901 121.136 120.200 0.059 0.000 2.318 27 E HA 0.130 4.480 4.350 0.000 0.000 0.193 27 E C 1.930 178.546 176.600 0.027 0.000 0.998 27 E CA 0.475 56.904 56.400 0.049 0.000 0.859 27 E CB 0.023 29.743 29.700 0.033 0.000 0.812 27 E HN 0.098 nan 8.360 nan 0.000 0.492 28 A N 0.837 123.676 122.820 0.032 0.000 2.016 28 A HA -0.092 4.228 4.320 0.000 0.000 0.217 28 A C 1.917 179.512 177.584 0.019 0.000 1.162 28 A CA 0.851 52.882 52.037 -0.010 0.000 0.662 28 A CB -0.728 18.280 19.000 0.012 0.000 0.812 28 A HN 0.473 nan 8.150 nan 0.000 0.450 29 Y N 0.618 120.899 120.300 -0.032 0.000 2.200 29 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 29 Y C 2.259 178.141 175.900 -0.030 0.000 1.137 29 Y CA 2.231 60.318 58.100 -0.022 0.000 1.163 29 Y CB -0.158 38.296 38.460 -0.010 0.000 0.988 29 Y HN 0.251 nan 8.280 nan 0.000 0.518 30 K N 0.238 120.677 120.400 0.064 0.000 2.147 30 K HA -0.142 4.179 4.320 0.000 0.000 0.205 30 K C 1.840 178.376 176.600 -0.106 0.000 1.049 30 K CA 1.644 57.923 56.287 -0.012 0.000 0.936 30 K CB -0.247 32.292 32.500 0.065 0.000 0.722 30 K HN 0.460 nan 8.250 nan 0.000 0.446 31 I N 0.711 121.204 120.570 -0.128 0.000 2.162 31 I HA -0.275 3.895 4.170 0.000 0.000 0.238 31 I C 2.159 178.168 176.117 -0.180 0.000 1.076 31 I CA 0.938 62.135 61.300 -0.173 0.000 1.353 31 I CB -0.209 37.597 38.000 -0.324 0.000 1.063 31 I HN 0.126 nan 8.210 nan 0.000 0.408 32 L N 0.676 121.779 121.223 -0.200 0.000 2.043 32 L HA -0.270 4.070 4.340 0.000 0.000 0.212 32 L C 2.621 179.376 176.870 -0.193 0.000 1.075 32 L CA 1.609 56.345 54.840 -0.174 0.000 0.752 32 L CB -0.510 41.459 42.059 -0.150 0.000 0.891 32 L HN 0.235 nan 8.230 nan 0.000 0.432 33 K N -0.414 119.810 120.400 -0.294 0.000 2.155 33 K HA -0.154 4.166 4.320 0.000 0.000 0.203 33 K C 2.053 178.561 176.600 -0.153 0.000 1.052 33 K CA 0.840 56.967 56.287 -0.265 0.000 0.948 33 K CB 0.143 32.394 32.500 -0.415 0.000 0.728 33 K HN 0.211 nan 8.250 nan 0.000 0.448 34 E N 0.622 120.743 120.200 -0.132 0.000 2.106 34 E HA -0.140 4.211 4.350 0.000 0.000 0.192 34 E C 1.848 178.414 176.600 -0.056 0.000 0.984 34 E CA 0.902 57.258 56.400 -0.074 0.000 0.806 34 E CB 0.099 29.767 29.700 -0.054 0.000 0.750 34 E HN 0.361 nan 8.360 nan 0.000 0.458 35 L N -0.511 120.674 121.223 -0.063 0.000 2.492 35 L HA 0.090 4.430 4.340 0.000 0.000 0.223 35 L C 1.172 178.013 176.870 -0.047 0.000 1.132 35 L CA 0.394 55.210 54.840 -0.041 0.000 0.850 35 L CB -0.128 41.913 42.059 -0.029 0.000 0.966 35 L HN 0.159 nan 8.230 nan 0.000 0.454 36 G N 2.233 110.993 108.800 -0.067 0.000 2.338 36 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 36 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 36 G C 0.013 174.882 174.900 -0.053 0.000 1.040 36 G CA 0.681 45.745 45.100 -0.061 0.000 1.004 36 G HN 0.499 nan 8.290 nan 0.000 0.509 37 I N -3.547 116.987 120.570 -0.059 0.000 2.769 37 I HA 0.699 4.870 4.170 0.000 0.000 0.298 37 I C 0.315 176.401 176.117 -0.052 0.000 1.128 37 I CA -1.790 59.480 61.300 -0.049 0.000 1.031 37 I CB 1.576 39.551 38.000 -0.043 0.000 1.235 37 I HN -0.005 nan 8.210 nan 0.000 0.423 38 R N 3.846 124.318 120.500 -0.046 0.000 2.694 38 R HA 0.221 4.561 4.340 0.000 0.000 0.268 38 R C -1.583 174.675 176.300 -0.069 0.000 1.061 38 R CA -1.203 54.868 56.100 -0.048 0.000 1.133 38 R CB 0.367 30.642 30.300 -0.041 0.000 1.020 38 R HN 0.521 nan 8.270 nan 0.000 0.475 39 P HA -0.083 nan 4.420 nan 0.000 0.230 39 P C -0.022 177.008 177.300 -0.450 0.000 1.158 39 P CA 1.067 64.074 63.100 -0.155 0.000 0.769 39 P CB 0.307 32.014 31.700 0.012 0.000 0.807 40 E N 0.172 120.164 120.200 -0.346 0.000 2.274 40 E HA -0.109 4.241 4.350 0.000 0.000 0.194 40 E C 1.516 178.189 176.600 0.121 0.000 0.996 40 E CA 0.816 57.157 56.400 -0.099 0.000 0.840 40 E CB -0.617 29.103 29.700 0.033 0.000 0.772 40 E HN 0.424 nan 8.360 nan 0.000 0.491 41 Q N 0.153 119.930 119.800 -0.038 0.000 2.225 41 Q HA 0.204 4.544 4.340 0.000 0.000 0.222 41 Q C -0.448 175.494 176.000 -0.097 0.000 0.887 41 Q CA -0.085 55.662 55.803 -0.093 0.000 0.958 41 Q CB 0.182 28.875 28.738 -0.074 0.000 1.058 41 Q HN 0.211 nan 8.270 nan 0.000 0.459 42 L N -0.620 120.584 121.223 -0.033 0.000 2.334 42 L HA 0.308 4.648 4.340 0.000 0.000 0.270 42 L C -1.593 175.253 176.870 -0.041 0.000 1.018 42 L CA -2.339 52.526 54.840 0.042 0.000 0.811 42 L CB 0.969 43.146 42.059 0.197 0.000 1.271 42 L HN -0.115 nan 8.230 nan 0.000 0.443 43 P HA -0.181 nan 4.420 nan 0.000 0.217 43 P C -1.200 176.166 177.300 0.111 0.000 1.148 43 P CA 0.938 64.016 63.100 -0.036 0.000 0.834 43 P CB 0.035 31.759 31.700 0.039 0.000 0.783 44 W N -2.789 118.583 121.300 0.120 0.000 3.078 44 W HA -0.111 4.549 4.660 0.000 0.000 0.455 44 W C -0.318 176.269 176.519 0.114 0.000 1.789 44 W CA -0.978 56.456 57.345 0.148 0.000 0.459 44 W CB -1.718 27.811 29.460 0.115 0.000 2.859 44 W HN -0.092 nan 8.180 nan 0.000 0.416 45 I N 2.444 123.205 120.570 0.318 0.000 2.656 45 I HA 0.467 4.637 4.170 0.000 0.000 0.292 45 I C 0.563 176.747 176.117 0.111 0.000 1.144 45 I CA -1.210 60.206 61.300 0.194 0.000 1.038 45 I CB 1.302 39.403 38.000 0.168 0.000 1.244 45 I HN 0.361 nan 8.210 nan 0.000 0.420 46 R N 4.125 124.678 120.500 0.089 0.000 2.679 46 R HA 0.210 4.550 4.340 0.000 0.000 0.268 46 R C 1.015 177.319 176.300 0.007 0.000 1.044 46 R CA 0.680 56.800 56.100 0.034 0.000 1.105 46 R CB 1.166 31.489 30.300 0.039 0.000 0.989 46 R HN 0.847 nan 8.270 nan 0.000 0.447 47 A N 2.084 124.890 122.820 -0.024 0.000 2.015 47 A HA -0.111 4.209 4.320 0.000 0.000 0.219 47 A C 1.936 179.508 177.584 -0.020 0.000 1.163 47 A CA 1.338 53.355 52.037 -0.032 0.000 0.646 47 A CB -0.034 18.936 19.000 -0.050 0.000 0.806 47 A HN 0.716 nan 8.150 nan 0.000 0.448 48 S N -0.038 115.656 115.700 -0.011 0.000 2.453 48 S HA -0.062 4.408 4.470 0.000 0.000 0.231 48 S C 0.690 175.289 174.600 -0.001 0.000 1.005 48 S CA 0.438 58.635 58.200 -0.005 0.000 0.949 48 S CB -0.424 62.777 63.200 0.001 0.000 0.774 48 S HN 0.711 nan 8.310 nan 0.000 0.510 49 D N 2.486 122.889 120.400 0.005 0.000 2.586 49 D HA -0.020 4.620 4.640 0.000 0.000 0.234 49 D C -1.204 175.086 176.300 -0.017 0.000 1.132 49 D CA -1.181 52.822 54.000 0.005 0.000 0.860 49 D CB 0.803 41.614 40.800 0.019 0.000 1.159 49 D HN 0.057 nan 8.370 nan 0.000 0.490 50 P HA -0.198 nan 4.420 nan 0.000 0.217 50 P C 1.351 178.618 177.300 -0.055 0.000 1.148 50 P CA 0.720 63.806 63.100 -0.022 0.000 0.828 50 P CB 0.200 31.897 31.700 -0.006 0.000 0.783 51 V N 0.608 120.461 119.914 -0.101 0.000 2.379 51 V HA -0.142 3.978 4.120 0.000 0.000 0.245 51 V C 2.804 178.783 176.094 -0.190 0.000 1.044 51 V CA 2.010 64.179 62.300 -0.219 0.000 1.036 51 V CB -1.670 29.866 31.823 -0.477 0.000 0.664 51 V HN 0.101 nan 8.190 nan 0.000 0.453 52 A N -0.214 122.535 122.820 -0.118 0.000 2.015 52 A HA -0.161 4.159 4.320 0.000 0.000 0.219 52 A C 2.348 179.903 177.584 -0.048 0.000 1.163 52 A CA 1.301 53.300 52.037 -0.064 0.000 0.646 52 A CB -0.431 18.555 19.000 -0.024 0.000 0.806 52 A HN 0.469 nan 8.150 nan 0.000 0.448 53 R N -0.845 119.629 120.500 -0.044 0.000 2.236 53 R HA -0.006 4.334 4.340 0.000 0.000 0.208 53 R C 2.302 178.584 176.300 -0.030 0.000 1.036 53 R CA 0.987 57.068 56.100 -0.031 0.000 1.001 53 R CB -0.194 30.092 30.300 -0.024 0.000 0.896 53 R HN 0.536 nan 8.270 nan 0.000 0.464 54 S N 1.012 116.686 115.700 -0.043 0.000 2.371 54 S HA -0.070 4.400 4.470 0.000 0.000 0.224 54 S C 1.683 176.265 174.600 -0.030 0.000 1.029 54 S CA 0.667 58.845 58.200 -0.036 0.000 0.978 54 S CB 0.076 63.247 63.200 -0.049 0.000 0.833 54 S HN 0.195 nan 8.310 nan 0.000 0.466 55 I N 2.115 122.662 120.570 -0.038 0.000 3.428 55 I HA 0.189 4.359 4.170 0.000 0.000 0.286 55 I C -0.465 175.645 176.117 -0.012 0.000 1.287 55 I CA 0.215 61.504 61.300 -0.018 0.000 1.396 55 I CB -0.428 37.568 38.000 -0.007 0.000 1.062 55 I HN 0.202 nan 8.210 nan 0.000 0.471 56 N N 1.819 120.508 118.700 -0.018 0.000 2.501 56 N HA -0.180 4.560 4.740 0.000 0.000 0.291 56 N C -0.595 174.906 175.510 -0.016 0.000 1.304 56 N CA 0.986 54.026 53.050 -0.016 0.000 0.686 56 N CB -0.919 37.561 38.487 -0.012 0.000 0.924 56 N HN 0.406 nan 8.380 nan 0.000 0.533 57 A N 2.062 124.869 122.820 -0.022 0.000 2.343 57 A HA 0.586 4.906 4.320 0.000 0.000 0.316 57 A C 0.131 177.689 177.584 -0.043 0.000 1.104 57 A CA -0.858 51.163 52.037 -0.027 0.000 0.768 57 A CB 1.133 20.122 19.000 -0.019 0.000 1.213 57 A HN 0.303 nan 8.150 nan 0.000 0.456 58 K N 2.324 122.693 120.400 -0.051 0.000 2.326 58 K HA 0.380 4.701 4.320 0.000 0.000 0.275 58 K C -2.600 173.940 176.600 -0.100 0.000 1.018 58 K CA -1.384 54.865 56.287 -0.064 0.000 0.962 58 K CB 0.239 32.705 32.500 -0.056 0.000 0.953 58 K HN 0.335 nan 8.250 nan 0.000 0.475 59 P HA 0.029 nan 4.420 nan 0.000 0.268 59 P C 0.284 177.467 177.300 -0.196 0.000 1.282 59 P CA 0.418 63.428 63.100 -0.151 0.000 0.880 59 P CB 0.569 32.203 31.700 -0.110 0.000 0.971 60 G N 2.812 111.415 108.800 -0.329 0.000 3.967 60 G HA2 -0.117 3.843 3.960 0.000 0.000 0.210 60 G HA3 -0.117 3.843 3.960 0.000 0.000 0.210 60 G C -0.372 174.282 174.900 -0.410 0.000 1.127 60 G CA -0.519 44.354 45.100 -0.378 0.000 0.887 60 G HN 0.387 nan 8.290 nan 0.000 0.367 61 D N 1.622 121.880 120.400 -0.238 0.000 2.399 61 D HA 0.455 5.095 4.640 0.000 0.000 0.241 61 D C 0.881 177.085 176.300 -0.160 0.000 1.133 61 D CA 0.270 54.184 54.000 -0.144 0.000 0.890 61 D CB 1.160 41.916 40.800 -0.074 0.000 1.201 61 D HN 0.724 nan 8.370 nan 0.000 0.432 62 I N -0.983 119.557 120.570 -0.050 0.000 2.321 62 I HA 0.407 4.577 4.170 0.000 0.000 0.291 62 I C -0.310 175.860 176.117 0.089 0.000 0.998 62 I CA -0.918 60.404 61.300 0.037 0.000 1.227 62 I CB 0.774 38.839 38.000 0.109 0.000 1.368 62 I HN 0.027 nan 8.210 nan 0.000 0.466 63 I N 5.847 126.496 120.570 0.131 0.000 2.638 63 I HA 0.295 4.466 4.170 0.000 0.000 0.286 63 I C 0.462 176.727 176.117 0.245 0.000 1.088 63 I CA 0.206 61.602 61.300 0.160 0.000 1.397 63 I CB 0.779 38.881 38.000 0.170 0.000 1.414 63 I HN 0.692 nan 8.210 nan 0.000 0.566 64 R N 6.213 126.842 120.500 0.215 0.000 2.360 64 R HA 0.628 4.968 4.340 0.000 0.000 0.318 64 R C -1.716 174.595 176.300 0.018 0.000 0.950 64 R CA -0.605 55.651 56.100 0.259 0.000 0.837 64 R CB 0.640 31.120 30.300 0.299 0.000 1.165 64 R HN 0.482 nan 8.270 nan 0.000 0.458 65 I N 6.198 126.677 120.570 -0.153 0.000 2.339 65 I HA 0.328 4.498 4.170 0.000 0.000 0.290 65 I C -0.173 175.816 176.117 -0.214 0.000 0.994 65 I CA -0.361 60.790 61.300 -0.250 0.000 1.191 65 I CB 1.737 39.520 38.000 -0.363 0.000 1.343 65 I HN 0.500 nan 8.210 nan 0.000 0.458 66 I N 7.012 127.494 120.570 -0.145 0.000 2.307 66 I HA 0.447 4.617 4.170 0.000 0.000 0.289 66 I C 0.053 176.111 176.117 -0.098 0.000 1.021 66 I CA -0.583 60.654 61.300 -0.105 0.000 1.224 66 I CB 0.532 38.498 38.000 -0.056 0.000 1.376 66 I HN 0.645 nan 8.210 nan 0.000 0.470 67 R N 5.114 125.558 120.500 -0.094 0.000 2.740 67 R HA 0.624 4.964 4.340 0.000 0.000 0.282 67 R C -0.827 175.445 176.300 -0.047 0.000 0.969 67 R CA -1.101 54.953 56.100 -0.076 0.000 0.918 67 R CB 1.744 31.989 30.300 -0.091 0.000 1.175 67 R HN 0.336 nan 8.270 nan 0.000 0.464 68 K N 0.713 121.089 120.400 -0.040 0.000 2.234 68 K HA 0.148 4.468 4.320 0.000 0.000 0.251 68 K C -0.304 176.285 176.600 -0.018 0.000 1.011 68 K CA 0.118 56.388 56.287 -0.028 0.000 0.889 68 K CB 0.610 33.095 32.500 -0.025 0.000 1.011 68 K HN 0.578 nan 8.250 nan 0.000 0.505 69 S N 0.118 115.814 115.700 -0.007 0.000 2.605 69 S HA 0.099 4.570 4.470 0.000 0.000 0.279 69 S C -0.352 174.256 174.600 0.014 0.000 1.166 69 S CA -0.733 57.474 58.200 0.011 0.000 0.975 69 S CB 1.184 64.413 63.200 0.049 0.000 1.111 69 S HN 0.557 nan 8.310 nan 0.000 0.465 70 Q N 3.441 123.247 119.800 0.011 0.000 2.364 70 Q HA 0.155 4.495 4.340 0.000 0.000 0.207 70 Q C 1.289 177.303 176.000 0.024 0.000 0.970 70 Q CA 1.348 57.158 55.803 0.012 0.000 0.888 70 Q CB -0.068 28.674 28.738 0.008 0.000 0.951 70 Q HN 0.739 nan 8.270 nan 0.000 0.469 71 L N -2.729 118.520 121.223 0.044 0.000 2.435 71 L HA 0.121 4.461 4.340 0.000 0.000 0.195 71 L C 1.104 178.055 176.870 0.135 0.000 1.072 71 L CA 0.408 55.290 54.840 0.070 0.000 0.833 71 L CB 0.229 42.324 42.059 0.059 0.000 1.081 71 L HN 0.105 nan 8.230 nan 0.000 0.485 72 Y N 0.102 120.390 120.300 -0.021 0.000 2.612 72 Y HA 0.372 4.923 4.550 0.001 0.000 0.250 72 Y C 1.236 177.123 175.900 -0.022 0.000 1.175 72 Y CA -0.094 57.994 58.100 -0.021 0.000 1.205 72 Y CB 0.545 38.990 38.460 -0.024 0.000 1.201 72 Y HN 0.208 nan 8.280 nan 0.000 0.532 73 G N 0.868 109.662 108.800 -0.009 0.000 4.754 73 G HA2 -0.306 3.654 3.960 0.000 0.000 0.222 73 G HA3 -0.306 3.654 3.960 0.000 0.000 0.222 73 G C 0.211 175.083 174.900 -0.046 0.000 1.377 73 G CA 0.582 45.642 45.100 -0.066 0.000 0.942 73 G HN 0.381 nan 8.290 nan 0.000 0.671 74 E N -0.559 119.602 120.200 -0.065 0.000 2.292 74 E HA 0.600 4.950 4.350 0.000 0.000 0.272 74 E C -1.190 175.439 176.600 0.048 0.000 0.881 74 E CA -0.684 55.700 56.400 -0.026 0.000 0.754 74 E CB 3.117 32.786 29.700 -0.053 0.000 1.201 74 E HN 0.325 nan 8.360 nan 0.000 0.425 75 V N 2.373 122.311 119.914 0.039 0.000 2.656 75 V HA 0.341 4.462 4.120 0.000 0.000 0.307 75 V C -0.480 175.581 176.094 -0.055 0.000 1.051 75 V CA -0.889 61.444 62.300 0.054 0.000 0.893 75 V CB 2.030 33.875 31.823 0.037 0.000 0.999 75 V HN 0.429 nan 8.190 nan 0.000 0.426 76 V N 3.395 123.257 119.914 -0.087 0.000 2.350 76 V HA 0.617 4.737 4.120 0.000 0.000 0.276 76 V C 0.221 176.048 176.094 -0.446 0.000 1.028 76 V CA 0.124 62.279 62.300 -0.243 0.000 0.860 76 V CB 1.377 33.100 31.823 -0.166 0.000 0.990 76 V HN 0.919 nan 8.190 nan 0.000 0.453 77 S N 3.741 119.093 115.700 -0.579 0.000 2.709 77 S HA 0.887 5.357 4.470 0.000 0.000 0.302 77 S C -1.566 172.529 174.600 -0.842 0.000 1.127 77 S CA -0.402 57.430 58.200 -0.614 0.000 0.905 77 S CB 1.533 64.579 63.200 -0.257 0.000 1.151 77 S HN 0.485 nan 8.310 nan 0.000 0.510 78 Y N 0.089 120.397 120.300 0.013 0.000 2.638 78 Y HA 0.717 5.267 4.550 0.000 0.000 0.339 78 Y C 0.651 176.600 175.900 0.082 0.000 1.084 78 Y CA -1.108 57.017 58.100 0.042 0.000 1.068 78 Y CB 1.039 39.535 38.460 0.060 0.000 1.294 78 Y HN 0.446 nan 8.280 nan 0.000 0.480 79 R N -0.664 120.014 120.500 0.297 0.000 3.236 79 R HA 0.356 4.696 4.340 0.000 0.000 0.234 79 R C -0.679 175.849 176.300 0.380 0.000 1.541 79 R CA -0.690 55.588 56.100 0.296 0.000 1.038 79 R CB 0.255 30.694 30.300 0.232 0.000 1.587 79 R HN 0.857 nan 8.270 nan 0.000 0.515 80 Y N -0.767 119.667 120.300 0.224 0.000 2.524 80 Y HA 0.256 4.806 4.550 0.000 0.000 0.276 80 Y C -0.646 175.272 175.900 0.030 0.000 1.155 80 Y CA 0.103 58.291 58.100 0.146 0.000 1.165 80 Y CB 1.012 39.607 38.460 0.226 0.000 1.306 80 Y HN 0.197 nan 8.280 nan 0.000 0.522 81 V N 2.861 122.750 119.914 -0.041 0.000 3.360 81 V HA -0.202 3.918 4.120 0.000 0.000 0.481 81 V C -0.659 175.295 176.094 -0.232 0.000 0.682 81 V CA 0.061 62.271 62.300 -0.150 0.000 2.023 81 V CB -1.489 30.220 31.823 -0.189 0.000 2.472 81 V HN 0.223 nan 8.190 nan 0.000 0.501 82 I N 0.000 120.467 120.570 -0.171 0.000 0.000 82 I HA 0.000 4.170 4.170 0.000 0.000 0.000 82 I CA 0.000 61.182 61.300 -0.197 0.000 0.000 82 I CB 0.000 37.821 38.000 -0.298 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000