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 1n9r_1_G DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRCNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.806 176.870 -0.107 0.000 1.165 19 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 19 L CB 0.000 41.894 42.059 -0.275 0.000 0.961 20 K N 0.908 121.259 120.400 -0.081 0.000 2.442 20 K HA -0.099 4.222 4.320 0.000 0.000 0.200 20 K C 1.540 178.125 176.600 -0.024 0.000 1.045 20 K CA 1.155 57.415 56.287 -0.045 0.000 0.937 20 K CB -0.257 32.225 32.500 -0.030 0.000 0.757 20 K HN 0.508 nan 8.250 nan 0.000 0.474 21 G N 0.843 109.617 108.800 -0.045 0.000 2.559 21 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 21 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 21 G C 1.238 176.084 174.900 -0.089 0.000 1.126 21 G CA 0.252 45.322 45.100 -0.049 0.000 0.778 21 G HN 0.173 nan 8.290 nan 0.000 0.543 22 L N 0.633 121.811 121.223 -0.076 0.000 2.585 22 L HA 0.206 4.546 4.340 0.000 0.000 0.226 22 L C 0.797 177.763 176.870 0.161 0.000 1.113 22 L CA -0.437 54.356 54.840 -0.078 0.000 0.876 22 L CB 0.354 42.359 42.059 -0.091 0.000 1.072 22 L HN -0.100 nan 8.230 nan 0.000 0.468 23 V N 1.689 121.669 119.914 0.110 0.000 2.953 23 V HA -0.170 3.950 4.120 0.000 0.000 0.304 23 V C 1.225 177.405 176.094 0.144 0.000 1.138 23 V CA 0.701 63.056 62.300 0.091 0.000 1.266 23 V CB 0.151 31.998 31.823 0.039 0.000 0.923 23 V HN 0.639 nan 8.190 nan 0.000 0.505 24 N N 0.840 119.562 118.700 0.037 0.000 2.732 24 N HA -0.194 4.546 4.740 0.000 0.000 0.250 24 N C 0.065 175.481 175.510 -0.157 0.000 1.097 24 N CA 1.299 54.315 53.050 -0.057 0.000 0.812 24 N CB -0.824 37.605 38.487 -0.097 0.000 1.148 24 N HN 0.911 nan 8.380 nan 0.000 0.572 25 H N -0.114 118.945 119.070 -0.018 0.000 2.559 25 H HA 0.421 4.977 4.556 0.000 0.000 0.343 25 H C 0.649 175.969 175.328 -0.012 0.000 1.209 25 H CA -0.491 55.548 56.048 -0.014 0.000 1.287 25 H CB 0.946 30.700 29.762 -0.014 0.000 1.650 25 H HN -0.021 nan 8.280 nan 0.000 0.567 26 R N 1.845 122.421 120.500 0.126 0.000 2.210 26 R HA 0.347 4.687 4.340 0.000 0.000 0.338 26 R C -0.960 175.378 176.300 0.062 0.000 1.062 26 R CA -0.406 55.733 56.100 0.065 0.000 0.902 26 R CB -0.238 30.085 30.300 0.039 0.000 1.050 26 R HN 0.471 nan 8.270 nan 0.000 0.461 27 V N 0.649 120.592 119.914 0.048 0.000 3.113 27 V HA 0.921 5.041 4.120 0.000 0.000 0.316 27 V C -0.089 176.023 176.094 0.030 0.000 1.125 27 V CA -0.869 61.454 62.300 0.040 0.000 1.026 27 V CB 2.002 33.852 31.823 0.044 0.000 1.080 27 V HN 0.705 nan 8.190 nan 0.000 0.444 28 G N 0.353 109.175 108.800 0.036 0.000 2.626 28 G HA2 0.609 4.569 3.960 0.000 0.000 0.304 28 G HA3 0.609 4.569 3.960 0.000 0.000 0.304 28 G C -1.250 173.671 174.900 0.035 0.000 1.385 28 G CA -0.573 44.539 45.100 0.019 0.000 0.957 28 G HN 0.966 nan 8.290 nan 0.000 0.504 29 V N 2.060 121.986 119.914 0.021 0.000 2.370 29 V HA 0.481 4.601 4.120 0.000 0.000 0.279 29 V C 0.202 176.204 176.094 -0.154 0.000 1.029 29 V CA -0.811 61.483 62.300 -0.010 0.000 0.870 29 V CB 1.276 33.152 31.823 0.089 0.000 0.984 29 V HN 0.763 nan 8.190 nan 0.000 0.451 30 K N 4.675 124.843 120.400 -0.387 0.000 2.207 30 K HA 0.739 5.059 4.320 0.000 0.000 0.255 30 K C -0.943 175.385 176.600 -0.454 0.000 0.941 30 K CA -0.506 55.464 56.287 -0.528 0.000 0.825 30 K CB 1.350 33.274 32.500 -0.961 0.000 1.119 30 K HN 0.605 nan 8.250 nan 0.000 0.430 31 L N 3.673 124.640 121.223 -0.428 0.000 2.400 31 L HA 0.398 4.738 4.340 0.000 0.000 0.264 31 L C 1.077 177.676 176.870 -0.451 0.000 1.061 31 L CA -0.766 53.795 54.840 -0.465 0.000 0.799 31 L CB 1.117 42.759 42.059 -0.696 0.000 1.240 31 L HN 0.712 nan 8.230 nan 0.000 0.461 32 K N 0.787 120.948 120.400 -0.398 0.000 2.025 32 K HA -0.002 4.318 4.320 0.000 0.000 0.207 32 K C 0.208 176.751 176.600 -0.095 0.000 1.049 32 K CA 1.179 57.378 56.287 -0.145 0.000 0.933 32 K CB -0.229 32.316 32.500 0.075 0.000 0.714 32 K HN 0.385 nan 8.250 nan 0.000 0.438 33 F N 0.561 120.489 119.950 -0.036 0.000 2.408 33 F HA 0.416 4.943 4.527 0.000 0.000 0.325 33 F C 0.632 176.407 175.800 -0.042 0.000 1.082 33 F CA -1.583 56.400 58.000 -0.029 0.000 1.032 33 F CB 0.257 39.248 39.000 -0.014 0.000 1.259 33 F HN -0.067 nan 8.300 nan 0.000 0.503 34 N N -0.232 118.572 118.700 0.173 0.000 1.191 34 N HA -0.255 4.485 4.740 0.000 0.000 0.120 34 N C -0.266 175.223 175.510 -0.036 0.000 0.826 34 N CA 1.605 54.692 53.050 0.062 0.000 0.876 34 N CB -1.437 37.095 38.487 0.075 0.000 1.050 34 N HN 1.124 nan 8.380 nan 0.000 0.603 35 S N -1.311 114.340 115.700 -0.081 0.000 2.606 35 S HA 0.457 4.927 4.470 0.000 0.000 0.156 35 S C -0.955 173.549 174.600 -0.160 0.000 1.308 35 S CA -0.517 57.618 58.200 -0.110 0.000 1.228 35 S CB 0.498 63.661 63.200 -0.062 0.000 1.568 35 S HN 0.485 nan 8.310 nan 0.000 0.397 36 T N 2.170 116.576 114.554 -0.246 0.000 2.824 36 T HA 0.578 4.928 4.350 0.000 0.000 0.280 36 T C -0.816 173.638 174.700 -0.410 0.000 0.995 36 T CA -0.403 61.496 62.100 -0.335 0.000 1.009 36 T CB 1.647 70.270 68.868 -0.408 0.000 0.955 36 T HN 0.663 nan 8.240 nan 0.000 0.452 37 E N 1.996 121.977 120.200 -0.365 0.000 2.272 37 E HA 0.377 4.727 4.350 0.000 0.000 0.269 37 E C -1.496 174.926 176.600 -0.297 0.000 0.877 37 E CA -0.741 55.467 56.400 -0.321 0.000 0.755 37 E CB 1.345 30.941 29.700 -0.173 0.000 1.192 37 E HN 0.613 nan 8.360 nan 0.000 0.422 38 Y N 2.597 122.903 120.300 0.010 0.000 2.335 38 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 38 Y C 0.260 176.191 175.900 0.053 0.000 0.987 38 Y CA -0.797 57.339 58.100 0.060 0.000 1.140 38 Y CB 1.264 39.735 38.460 0.019 0.000 1.173 38 Y HN 0.222 nan 8.280 nan 0.000 0.486 39 R N 2.191 122.836 120.500 0.241 0.000 2.589 39 R HA 0.822 5.162 4.340 0.000 0.000 0.293 39 R C -0.087 176.293 176.300 0.133 0.000 0.963 39 R CA -0.783 55.391 56.100 0.123 0.000 0.905 39 R CB 1.930 32.246 30.300 0.027 0.000 1.144 39 R HN 0.894 nan 8.270 nan 0.000 0.459 40 G N 0.263 109.109 108.800 0.077 0.000 2.348 40 G HA2 0.160 4.120 3.960 0.000 0.000 0.296 40 G HA3 0.160 4.120 3.960 0.000 0.000 0.296 40 G C -1.358 173.561 174.900 0.031 0.000 1.258 40 G CA -0.583 44.550 45.100 0.056 0.000 0.868 40 G HN 0.366 nan 8.290 nan 0.000 0.488 41 T N 0.934 115.495 114.554 0.011 0.000 2.795 41 T HA 0.470 4.820 4.350 0.000 0.000 0.282 41 T C -0.365 174.326 174.700 -0.015 0.000 0.980 41 T CA -0.218 61.884 62.100 0.003 0.000 1.012 41 T CB 1.453 70.316 68.868 -0.010 0.000 0.936 41 T HN 0.610 nan 8.240 nan 0.000 0.457 42 L N 6.081 127.304 121.223 -0.000 0.000 2.342 42 L HA 0.296 4.636 4.340 0.000 0.000 0.285 42 L C 0.897 177.747 176.870 -0.034 0.000 1.095 42 L CA 0.365 55.193 54.840 -0.020 0.000 0.843 42 L CB -0.134 41.928 42.059 0.004 0.000 1.201 42 L HN 0.544 nan 8.230 nan 0.000 0.445 43 V N 3.141 123.012 119.914 -0.072 0.000 2.302 43 V HA 0.058 4.178 4.120 0.000 0.000 0.243 43 V C 1.097 177.160 176.094 -0.052 0.000 1.036 43 V CA 1.493 63.753 62.300 -0.066 0.000 1.020 43 V CB -0.265 31.499 31.823 -0.098 0.000 0.657 43 V HN 0.946 nan 8.190 nan 0.000 0.453 44 S N -2.079 113.578 115.700 -0.072 0.000 2.638 44 S HA 0.776 5.246 4.470 0.000 0.000 0.274 44 S C -0.741 173.831 174.600 -0.046 0.000 1.157 44 S CA -0.357 57.817 58.200 -0.043 0.000 0.826 44 S CB 2.767 65.956 63.200 -0.018 0.000 1.139 44 S HN 0.267 nan 8.310 nan 0.000 0.474 45 T N 0.408 114.945 114.554 -0.027 0.000 2.658 45 T HA 0.739 5.089 4.350 0.000 0.000 0.306 45 T C -2.358 172.335 174.700 -0.011 0.000 1.544 45 T CA -0.613 61.470 62.100 -0.029 0.000 0.991 45 T CB 1.163 69.983 68.868 -0.081 0.000 1.774 45 T HN 1.109 nan 8.240 nan 0.000 0.479 46 D N -1.385 119.010 120.400 -0.009 0.000 2.685 46 D HA 0.316 4.956 4.640 0.000 0.000 0.236 46 D C 0.404 176.729 176.300 0.042 0.000 1.233 46 D CA -0.779 53.236 54.000 0.026 0.000 0.760 46 D CB 0.200 41.038 40.800 0.064 0.000 1.410 46 D HN 0.291 nan 8.370 nan 0.000 0.439 47 N N -0.014 118.723 118.700 0.061 0.000 2.200 47 N HA -0.282 4.458 4.740 0.000 0.000 0.199 47 N C 0.940 176.558 175.510 0.180 0.000 0.987 47 N CA 1.566 54.667 53.050 0.086 0.000 0.908 47 N CB -0.468 38.092 38.487 0.123 0.000 1.035 47 N HN 0.491 nan 8.380 nan 0.000 0.481 48 Y N -0.156 120.197 120.300 0.089 0.000 2.716 48 Y HA -0.096 4.454 4.550 0.000 0.000 0.302 48 Y C 0.330 176.391 175.900 0.267 0.000 1.160 48 Y CA 0.286 58.477 58.100 0.151 0.000 1.362 48 Y CB -0.636 37.884 38.460 0.101 0.000 0.988 48 Y HN -0.036 nan 8.280 nan 0.000 0.546 49 F N -0.489 119.533 119.950 0.120 0.000 3.093 49 F HA -0.330 4.197 4.527 0.000 0.000 0.287 49 F C -0.107 175.751 175.800 0.097 0.000 0.882 49 F CA 0.323 58.370 58.000 0.078 0.000 1.063 49 F CB -1.422 37.602 39.000 0.040 0.000 1.097 49 F HN 0.055 nan 8.300 nan 0.000 0.604 50 N N 1.597 120.439 118.700 0.236 0.000 2.419 50 N HA 0.747 5.487 4.740 0.000 0.000 0.277 50 N C -0.496 175.078 175.510 0.106 0.000 1.006 50 N CA -0.296 52.866 53.050 0.185 0.000 0.923 50 N CB 1.700 40.302 38.487 0.193 0.000 1.140 50 N HN 0.195 nan 8.380 nan 0.000 0.488 51 L N -0.551 120.713 121.223 0.068 0.000 2.359 51 L HA 0.606 4.946 4.340 0.000 0.000 0.256 51 L C -0.291 176.495 176.870 -0.140 0.000 1.026 51 L CA -0.962 53.867 54.840 -0.019 0.000 0.828 51 L CB 1.457 43.505 42.059 -0.018 0.000 1.406 51 L HN 0.307 nan 8.230 nan 0.000 0.413 52 Q N 0.915 120.568 119.800 -0.246 0.000 2.322 52 Q HA 0.725 5.065 4.340 0.000 0.000 0.265 52 Q C -1.889 173.911 176.000 -0.333 0.000 0.985 52 Q CA -0.718 54.765 55.803 -0.533 0.000 0.849 52 Q CB 2.090 30.479 28.738 -0.582 0.000 1.274 52 Q HN 0.729 nan 8.270 nan 0.000 0.449 53 L N 4.141 125.163 121.223 -0.336 0.000 2.381 53 L HA 0.469 4.809 4.340 0.000 0.000 0.274 53 L C -1.003 175.779 176.870 -0.147 0.000 0.988 53 L CA -0.351 54.385 54.840 -0.173 0.000 0.824 53 L CB 1.804 43.797 42.059 -0.110 0.000 1.263 53 L HN 0.597 nan 8.230 nan 0.000 0.410 54 N N 3.573 122.220 118.700 -0.088 0.000 2.399 54 N HA 0.242 4.982 4.740 0.000 0.000 0.295 54 N C -0.641 174.861 175.510 -0.013 0.000 1.048 54 N CA -0.071 52.948 53.050 -0.052 0.000 0.886 54 N CB 1.299 39.759 38.487 -0.045 0.000 1.185 54 N HN 0.674 nan 8.380 nan 0.000 0.487 55 E N -0.174 120.027 120.200 0.002 0.000 2.271 55 E HA -0.210 4.140 4.350 0.000 0.000 0.223 55 E C -0.819 175.810 176.600 0.047 0.000 1.223 55 E CA 0.277 56.692 56.400 0.025 0.000 0.704 55 E CB -1.102 28.614 29.700 0.026 0.000 1.194 55 E HN 0.633 nan 8.360 nan 0.000 0.375 56 A N 1.569 124.415 122.820 0.044 0.000 2.388 56 A HA 0.431 4.751 4.320 0.000 0.000 0.257 56 A C 0.161 177.819 177.584 0.124 0.000 1.095 56 A CA -0.007 52.079 52.037 0.083 0.000 0.791 56 A CB 0.807 19.829 19.000 0.037 0.000 1.029 56 A HN 0.322 nan 8.150 nan 0.000 0.489 57 E N 1.014 121.339 120.200 0.208 0.000 2.256 57 E HA 0.290 4.640 4.350 0.000 0.000 0.268 57 E C -0.984 175.786 176.600 0.283 0.000 0.877 57 E CA -0.412 56.108 56.400 0.199 0.000 0.757 57 E CB 1.303 31.146 29.700 0.239 0.000 1.183 57 E HN 0.760 nan 8.360 nan 0.000 0.418 58 E N 4.182 124.469 120.200 0.146 0.000 2.229 58 E HA 0.219 4.569 4.350 0.000 0.000 0.283 58 E C -1.346 175.167 176.600 -0.144 0.000 1.030 58 E CA -0.373 56.101 56.400 0.123 0.000 0.836 58 E CB 0.563 30.367 29.700 0.174 0.000 1.068 58 E HN 0.251 nan 8.360 nan 0.000 0.401 59 F N 3.234 123.072 119.950 -0.187 0.000 2.458 59 F HA 0.333 4.860 4.527 0.000 0.000 0.336 59 F C -0.312 175.298 175.800 -0.318 0.000 1.114 59 F CA -0.770 57.112 58.000 -0.196 0.000 0.987 59 F CB 1.884 40.808 39.000 -0.127 0.000 1.130 59 F HN 0.165 nan 8.300 nan 0.000 0.458 60 V N 3.406 123.130 119.914 -0.318 0.000 2.334 60 V HA 0.560 4.680 4.120 0.000 0.000 0.281 60 V C 0.240 176.246 176.094 -0.146 0.000 1.016 60 V CA -0.867 61.219 62.300 -0.358 0.000 0.832 60 V CB 0.927 32.312 31.823 -0.730 0.000 0.999 60 V HN 0.998 nan 8.190 nan 0.000 0.439 61 A N 4.285 127.060 122.820 -0.076 0.000 2.745 61 A HA -0.005 4.315 4.320 0.000 0.000 0.296 61 A C 1.686 179.290 177.584 0.033 0.000 1.500 61 A CA 1.350 53.377 52.037 -0.017 0.000 0.766 61 A CB -1.567 17.429 19.000 -0.007 0.000 1.030 61 A HN 2.598 nan 8.150 nan 0.000 0.489 62 G N -3.659 105.187 108.800 0.077 0.000 2.155 62 G HA2 0.023 3.983 3.960 0.000 0.000 0.257 62 G HA3 0.023 3.983 3.960 0.000 0.000 0.257 62 G C 0.260 175.344 174.900 0.306 0.000 0.983 62 G CA 0.629 45.827 45.100 0.162 0.000 0.676 62 G HN 1.872 nan 8.290 nan 0.000 0.528 63 V N 0.467 120.510 119.914 0.215 0.000 2.555 63 V HA 0.713 4.833 4.120 0.000 0.000 0.302 63 V C 0.738 176.782 176.094 -0.083 0.000 1.038 63 V CA -0.098 62.284 62.300 0.137 0.000 0.887 63 V CB 1.827 33.722 31.823 0.120 0.000 0.991 63 V HN 0.549 nan 8.190 nan 0.000 0.434 64 S N 2.923 118.438 115.700 -0.307 0.000 2.528 64 S HA 0.247 4.717 4.470 0.000 0.000 0.277 64 S C 0.453 174.983 174.600 -0.115 0.000 1.297 64 S CA -0.129 57.660 58.200 -0.684 0.000 1.052 64 S CB -0.011 62.801 63.200 -0.646 0.000 0.917 64 S HN 0.841 nan 8.310 nan 0.000 0.492 65 H N 3.085 121.951 119.070 -0.340 0.000 2.512 65 H HA 0.382 4.938 4.556 0.000 0.000 0.276 65 H C 0.833 176.086 175.328 -0.126 0.000 1.126 65 H CA -0.177 55.770 56.048 -0.168 0.000 1.060 65 H CB 0.405 30.102 29.762 -0.109 0.000 1.646 65 H HN 0.952 nan 8.280 nan 0.000 0.571 66 G N 0.472 109.240 108.800 -0.054 0.000 2.392 66 G HA2 -0.154 3.806 3.960 0.000 0.000 0.677 66 G HA3 -0.154 3.806 3.960 0.000 0.000 0.677 66 G C -0.830 174.062 174.900 -0.013 0.000 1.334 66 G CA -1.036 44.049 45.100 -0.026 0.000 0.961 66 G HN 0.059 nan 8.290 nan 0.000 0.616 67 T N 0.997 115.557 114.554 0.009 0.000 2.824 67 T HA 0.690 5.040 4.350 0.000 0.000 0.280 67 T C 0.645 175.368 174.700 0.039 0.000 0.995 67 T CA -0.295 61.824 62.100 0.030 0.000 1.009 67 T CB 1.313 70.197 68.868 0.026 0.000 0.955 67 T HN 0.596 nan 8.240 nan 0.000 0.452 68 L N 1.075 122.328 121.223 0.049 0.000 2.397 68 L HA 0.732 5.072 4.340 0.000 0.000 0.266 68 L C 1.553 178.439 176.870 0.027 0.000 1.040 68 L CA -0.851 54.010 54.840 0.034 0.000 0.800 68 L CB 0.602 42.673 42.059 0.021 0.000 1.324 68 L HN 0.781 nan 8.230 nan 0.000 0.469 69 G N -0.963 107.852 108.800 0.024 0.000 3.142 69 G HA2 0.128 4.088 3.960 0.000 0.000 0.178 69 G HA3 0.128 4.088 3.960 0.000 0.000 0.178 69 G C -0.142 174.767 174.900 0.015 0.000 1.941 69 G CA -0.203 44.912 45.100 0.025 0.000 0.902 69 G HN 0.488 nan 8.290 nan 0.000 0.517 70 E N 0.644 120.862 120.200 0.030 0.000 2.216 70 E HA 0.445 4.795 4.350 0.000 0.000 0.279 70 E C -0.421 176.202 176.600 0.038 0.000 0.997 70 E CA -0.199 56.205 56.400 0.007 0.000 0.817 70 E CB 1.918 31.659 29.700 0.068 0.000 1.096 70 E HN 0.475 nan 8.360 nan 0.000 0.393 71 I N -1.262 119.265 120.570 -0.072 0.000 2.828 71 I HA 0.575 4.745 4.170 0.000 0.000 0.302 71 I C -1.109 174.914 176.117 -0.157 0.000 1.101 71 I CA -1.055 60.240 61.300 -0.009 0.000 1.031 71 I CB 1.635 39.561 38.000 -0.123 0.000 1.231 71 I HN 0.126 nan 8.210 nan 0.000 0.427 72 F N 4.785 124.702 119.950 -0.055 0.000 2.477 72 F HA 0.644 5.171 4.527 0.000 0.000 0.335 72 F C -0.209 175.570 175.800 -0.033 0.000 1.130 72 F CA -0.592 57.390 58.000 -0.030 0.000 0.948 72 F CB 1.755 40.746 39.000 -0.015 0.000 1.154 72 F HN 0.257 nan 8.300 nan 0.000 0.439 73 I N 3.796 124.413 120.570 0.078 0.000 2.493 73 I HA 0.458 4.628 4.170 0.000 0.000 0.298 73 I C 0.020 176.205 176.117 0.113 0.000 0.998 73 I CA -1.081 60.255 61.300 0.061 0.000 1.137 73 I CB 1.477 39.487 38.000 0.016 0.000 1.310 73 I HN 0.364 nan 8.210 nan 0.000 0.445 74 R N 3.180 123.752 120.500 0.120 0.000 2.357 74 R HA 0.173 4.513 4.340 0.000 0.000 0.296 74 R C 1.024 177.412 176.300 0.147 0.000 1.052 74 R CA -0.240 55.944 56.100 0.140 0.000 0.988 74 R CB 1.324 31.700 30.300 0.126 0.000 1.025 74 R HN 1.043 nan 8.270 nan 0.000 0.469 75 C N 2.610 122.020 119.300 0.183 0.000 2.336 75 C HA -0.229 4.231 4.460 0.000 0.000 0.275 75 C C 1.831 176.867 174.990 0.076 0.000 1.175 75 C CA 1.244 60.366 59.018 0.173 0.000 1.771 75 C CB -1.323 26.540 27.740 0.206 0.000 2.030 75 C HN 0.881 nan 8.230 nan 0.000 0.442 76 N N 2.406 121.150 118.700 0.074 0.000 2.111 76 N HA -0.205 4.535 4.740 0.000 0.000 0.197 76 N C 1.098 176.647 175.510 0.064 0.000 1.011 76 N CA 1.931 55.011 53.050 0.050 0.000 0.880 76 N CB -0.536 37.994 38.487 0.073 0.000 1.031 76 N HN 0.705 nan 8.380 nan 0.000 0.444 77 N N 0.634 119.395 118.700 0.101 0.000 2.521 77 N HA 0.007 4.747 4.740 0.000 0.000 0.188 77 N C -0.289 175.215 175.510 -0.010 0.000 1.146 77 N CA 0.316 53.438 53.050 0.120 0.000 0.893 77 N CB 0.338 38.936 38.487 0.184 0.000 0.975 77 N HN 0.055 nan 8.380 nan 0.000 0.451 78 V N 1.872 121.776 119.914 -0.017 0.000 2.465 78 V HA 0.112 4.232 4.120 0.000 0.000 0.279 78 V C 1.238 177.259 176.094 -0.121 0.000 1.045 78 V CA -0.463 61.797 62.300 -0.066 0.000 0.938 78 V CB 1.992 33.826 31.823 0.018 0.000 0.986 78 V HN -0.016 nan 8.190 nan 0.000 0.467 79 L N 5.287 126.404 121.223 -0.176 0.000 2.200 79 L HA 0.322 4.662 4.340 0.000 0.000 0.200 79 L C 0.206 177.076 176.870 0.001 0.000 1.072 79 L CA 1.414 56.174 54.840 -0.133 0.000 0.787 79 L CB 0.015 41.947 42.059 -0.213 0.000 0.957 79 L HN 0.811 nan 8.230 nan 0.000 0.459 80 Y N -2.641 117.640 120.300 -0.032 0.000 2.750 80 Y HA 0.650 5.200 4.550 0.000 0.000 0.335 80 Y C -1.389 174.548 175.900 0.061 0.000 1.252 80 Y CA -2.511 55.598 58.100 0.015 0.000 1.064 80 Y CB 0.304 38.761 38.460 -0.006 0.000 1.321 80 Y HN -0.143 nan 8.280 nan 0.000 0.451 81 I N 2.318 123.204 120.570 0.527 0.000 2.647 81 I HA 0.708 4.878 4.170 0.000 0.000 0.295 81 I C -0.774 175.518 176.117 0.292 0.000 1.078 81 I CA -1.119 60.386 61.300 0.342 0.000 1.048 81 I CB 2.547 40.680 38.000 0.222 0.000 1.239 81 I HN 0.844 nan 8.210 nan 0.000 0.421 82 R N 2.835 123.463 120.500 0.213 0.000 2.855 82 R HA 0.633 4.973 4.340 0.000 0.000 0.266 82 R C -1.229 175.100 176.300 0.048 0.000 1.034 82 R CA -0.956 55.203 56.100 0.099 0.000 0.944 82 R CB 2.019 32.374 30.300 0.092 0.000 1.219 82 R HN 0.577 nan 8.270 nan 0.000 0.474 83 E N 2.006 122.209 120.200 0.006 0.000 2.156 83 E HA 0.233 4.583 4.350 0.000 0.000 0.279 83 E C -0.837 175.763 176.600 -0.001 0.000 0.965 83 E CA -0.725 55.673 56.400 -0.003 0.000 0.789 83 E CB 1.076 30.753 29.700 -0.039 0.000 1.098 83 E HN 0.462 nan 8.360 nan 0.000 0.397 84 L N 6.905 128.130 121.223 0.005 0.000 2.410 84 L HA 0.231 4.571 4.340 0.000 0.000 0.273 84 L C -1.730 175.136 176.870 -0.006 0.000 1.144 84 L CA -1.891 52.940 54.840 -0.015 0.000 0.863 84 L CB 0.226 42.270 42.059 -0.026 0.000 1.140 84 L HN 0.494 nan 8.230 nan 0.000 0.463 85 P HA -0.065 nan 4.420 nan 0.000 0.255 85 P C -0.261 177.037 177.300 -0.003 0.000 1.173 85 P CA 0.061 63.154 63.100 -0.011 0.000 0.780 85 P CB -0.155 31.532 31.700 -0.020 0.000 0.758 86 N N 0.000 118.706 118.700 0.010 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.059 53.050 0.015 0.000 0.000 86 N CB 0.000 38.498 38.487 0.018 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000