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 1fsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TMcYSHTTTS RAILTNcGEN ScYRKSRRHP PKMVLGRGcG cPPGDDNLEV DATA SEQUENCE KccTSPDKcN Y 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.672 174.700 -0.047 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 1 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 2 M N 1.962 121.520 119.600 -0.069 0.000 2.185 2 M HA 0.506 4.990 4.480 0.006 0.000 0.357 2 M C -0.346 175.862 176.300 -0.153 0.000 1.260 2 M CA -0.255 54.983 55.300 -0.103 0.000 1.124 2 M CB 0.013 32.544 32.600 -0.116 0.000 1.600 2 M HN 0.754 nan 8.290 nan 0.000 0.467 3 c N 3.092 121.593 118.600 -0.166 0.000 2.797 3 c HA 0.580 5.154 4.570 0.006 0.000 0.306 3 c C -0.311 173.663 174.090 -0.194 0.000 1.207 3 c CA -1.123 55.099 56.329 -0.177 0.000 1.507 3 c CB 1.405 43.854 42.510 -0.102 0.000 2.028 3 c HN 0.730 nan 8.230 nan 0.000 0.475 4 Y N 1.140 121.429 120.300 -0.018 0.000 2.457 4 Y HA 0.429 4.987 4.550 0.013 0.000 0.341 4 Y C 0.997 176.845 175.900 -0.086 0.000 1.240 4 Y CA 0.620 58.719 58.100 -0.001 0.000 1.437 4 Y CB 0.605 39.108 38.460 0.071 0.000 1.328 4 Y HN 0.663 nan 8.280 nan 0.000 0.588 5 S N 2.094 117.878 115.700 0.141 0.000 2.614 5 S HA 0.656 5.130 4.470 0.006 0.000 0.275 5 S C -1.778 172.858 174.600 0.059 0.000 1.161 5 S CA -0.585 57.601 58.200 -0.023 0.000 0.969 5 S CB 0.179 63.371 63.200 -0.013 0.000 1.059 5 S HN 0.884 nan 8.310 nan 0.000 0.482 6 H N -0.399 118.666 119.070 -0.010 0.000 3.024 6 H HA 0.647 5.207 4.556 0.006 0.000 0.324 6 H C -0.214 175.124 175.328 0.017 0.000 1.347 6 H CA -0.480 55.572 56.048 0.006 0.000 1.182 6 H CB 0.403 30.164 29.762 -0.001 0.000 1.889 6 H HN 0.541 nan 8.280 nan 0.000 0.528 7 T N -2.020 112.630 114.554 0.159 0.000 2.891 7 T HA 0.217 4.571 4.350 0.006 0.000 0.294 7 T C 1.399 176.233 174.700 0.222 0.000 1.065 7 T CA 0.083 62.261 62.100 0.129 0.000 0.936 7 T CB 0.429 69.350 68.868 0.089 0.000 1.415 7 T HN 0.956 nan 8.240 nan 0.000 0.572 8 T N -1.764 112.872 114.554 0.137 0.000 2.915 8 T HA -0.062 4.292 4.350 0.006 0.000 0.269 8 T C 1.766 176.514 174.700 0.079 0.000 1.071 8 T CA 1.560 63.731 62.100 0.118 0.000 1.132 8 T CB -1.137 67.773 68.868 0.070 0.000 0.878 8 T HN 0.861 nan 8.240 nan 0.000 0.479 9 T N -0.822 113.772 114.554 0.068 0.000 2.971 9 T HA 0.262 4.615 4.350 0.006 0.000 0.252 9 T C 1.099 175.817 174.700 0.031 0.000 1.022 9 T CA 0.124 62.245 62.100 0.035 0.000 0.980 9 T CB -0.165 68.719 68.868 0.027 0.000 1.044 9 T HN 0.551 nan 8.240 nan 0.000 0.501 10 S N 1.460 117.196 115.700 0.060 0.000 2.593 10 S HA 0.374 4.847 4.470 0.006 0.000 0.269 10 S C 0.143 174.770 174.600 0.045 0.000 1.334 10 S CA -0.863 57.371 58.200 0.058 0.000 1.015 10 S CB 0.461 63.709 63.200 0.079 0.000 0.912 10 S HN 0.447 nan 8.310 nan 0.000 0.541 11 R N 1.079 121.599 120.500 0.033 0.000 2.590 11 R HA 0.404 4.748 4.340 0.006 0.000 0.274 11 R C 0.470 176.804 176.300 0.056 0.000 1.061 11 R CA 0.228 56.338 56.100 0.017 0.000 1.081 11 R CB 0.184 30.495 30.300 0.019 0.000 0.984 11 R HN 0.827 nan 8.270 nan 0.000 0.448 12 A N 4.353 127.192 122.820 0.030 0.000 2.440 12 A HA 0.413 4.737 4.320 0.006 0.000 0.251 12 A C 0.296 177.952 177.584 0.121 0.000 1.089 12 A CA -0.336 51.768 52.037 0.112 0.000 0.779 12 A CB -0.074 18.950 19.000 0.039 0.000 1.022 12 A HN 0.791 nan 8.150 nan 0.000 0.492 13 I N -0.601 120.061 120.570 0.153 0.000 3.174 13 I HA 0.774 4.948 4.170 0.006 0.000 0.313 13 I C -1.269 174.931 176.117 0.139 0.000 1.155 13 I CA -1.285 60.086 61.300 0.118 0.000 0.977 13 I CB 1.803 39.847 38.000 0.074 0.000 1.248 13 I HN 0.461 nan 8.210 nan 0.000 0.453 14 L N 1.498 122.771 121.223 0.083 0.000 2.322 14 L HA 0.686 5.030 4.340 0.006 0.000 0.279 14 L C -0.320 176.549 176.870 -0.002 0.000 1.036 14 L CA 0.312 55.166 54.840 0.023 0.000 0.807 14 L CB 1.711 43.761 42.059 -0.015 0.000 1.226 14 L HN 0.818 nan 8.230 nan 0.000 0.433 15 T N 3.379 117.916 114.554 -0.029 0.000 2.921 15 T HA 0.313 4.667 4.350 0.006 0.000 0.297 15 T C -0.953 173.725 174.700 -0.037 0.000 1.013 15 T CA -0.630 61.458 62.100 -0.021 0.000 0.990 15 T CB 0.695 69.556 68.868 -0.011 0.000 1.023 15 T HN 0.552 nan 8.240 nan 0.000 0.447 16 N N 3.347 122.031 118.700 -0.026 0.000 2.415 16 N HA 0.138 4.882 4.740 0.006 0.000 0.246 16 N C 0.826 176.325 175.510 -0.019 0.000 1.078 16 N CA -0.362 52.671 53.050 -0.028 0.000 0.942 16 N CB 0.291 38.765 38.487 -0.021 0.000 1.140 16 N HN 0.606 nan 8.380 nan 0.000 0.501 17 c N 2.459 121.047 118.600 -0.021 0.000 2.562 17 c HA 0.270 4.844 4.570 0.006 0.000 0.266 17 c C 1.718 175.807 174.090 -0.003 0.000 1.382 17 c CA 0.368 56.693 56.329 -0.008 0.000 1.742 17 c CB -1.618 40.889 42.510 -0.006 0.000 1.812 17 c HN 0.921 nan 8.230 nan 0.000 0.559 18 G N 1.287 110.082 108.800 -0.008 0.000 2.565 18 G HA2 -0.286 3.678 3.960 0.006 0.000 0.295 18 G HA3 -0.286 3.678 3.960 0.006 0.000 0.295 18 G C 0.686 175.584 174.900 -0.004 0.000 1.165 18 G CA 0.591 45.688 45.100 -0.006 0.000 0.977 18 G HN 0.345 nan 8.290 nan 0.000 0.546 19 E N 2.409 122.610 120.200 0.000 0.000 2.489 19 E HA 0.091 4.445 4.350 0.006 0.000 0.193 19 E C 1.245 177.849 176.600 0.007 0.000 1.057 19 E CA 0.106 56.508 56.400 0.002 0.000 0.866 19 E CB -0.318 29.384 29.700 0.002 0.000 0.916 19 E HN 0.585 nan 8.360 nan 0.000 0.500 20 N N 0.671 119.378 118.700 0.011 0.000 2.381 20 N HA 0.092 4.836 4.740 0.006 0.000 0.254 20 N C 0.298 175.821 175.510 0.022 0.000 1.264 20 N CA -0.170 52.893 53.050 0.020 0.000 0.942 20 N CB 0.735 39.241 38.487 0.032 0.000 1.190 20 N HN -0.069 nan 8.380 nan 0.000 0.495 21 S N -0.366 115.355 115.700 0.034 0.000 2.655 21 S HA 0.332 4.806 4.470 0.006 0.000 0.265 21 S C -0.042 174.589 174.600 0.050 0.000 1.240 21 S CA -0.885 57.338 58.200 0.038 0.000 0.986 21 S CB 0.610 63.838 63.200 0.046 0.000 0.985 21 S HN 0.483 nan 8.310 nan 0.000 0.562 22 c N 1.622 120.243 118.600 0.037 0.000 2.364 22 c HA 0.765 5.339 4.570 0.006 0.000 0.356 22 c C -0.159 173.977 174.090 0.078 0.000 1.201 22 c CA -0.812 55.523 56.329 0.011 0.000 2.227 22 c CB -0.745 41.751 42.510 -0.024 0.000 2.387 22 c HN 0.903 nan 8.230 nan 0.000 0.546 23 Y N -0.305 119.991 120.300 -0.007 0.000 2.602 23 Y HA 0.814 5.368 4.550 0.006 0.000 0.342 23 Y C -0.438 175.449 175.900 -0.022 0.000 1.029 23 Y CA -1.423 56.668 58.100 -0.015 0.000 1.080 23 Y CB 0.994 39.439 38.460 -0.025 0.000 1.284 23 Y HN 0.672 nan 8.280 nan 0.000 0.485 24 R N 2.930 123.511 120.500 0.134 0.000 2.514 24 R HA 0.411 4.755 4.340 0.006 0.000 0.296 24 R C -1.880 174.504 176.300 0.141 0.000 1.012 24 R CA -0.856 55.268 56.100 0.040 0.000 0.897 24 R CB 1.520 31.816 30.300 -0.007 0.000 1.184 24 R HN 0.947 nan 8.270 nan 0.000 0.440 25 K N 2.528 123.016 120.400 0.147 0.000 2.307 25 K HA 0.402 4.726 4.320 0.006 0.000 0.263 25 K C -1.433 175.191 176.600 0.041 0.000 0.973 25 K CA -0.386 55.967 56.287 0.109 0.000 0.846 25 K CB 1.740 34.334 32.500 0.156 0.000 1.100 25 K HN 0.497 nan 8.250 nan 0.000 0.438 26 S N 2.674 118.379 115.700 0.009 0.000 2.568 26 S HA 0.489 4.963 4.470 0.006 0.000 0.293 26 S C -1.202 173.379 174.600 -0.032 0.000 1.089 26 S CA -1.075 57.118 58.200 -0.012 0.000 0.945 26 S CB 1.276 64.462 63.200 -0.023 0.000 1.077 26 S HN 0.722 nan 8.310 nan 0.000 0.485 27 R N 1.255 121.733 120.500 -0.035 0.000 2.441 27 R HA 0.474 4.818 4.340 0.006 0.000 0.284 27 R C 0.491 176.728 176.300 -0.106 0.000 1.070 27 R CA -0.741 55.317 56.100 -0.070 0.000 1.047 27 R CB 0.809 31.087 30.300 -0.036 0.000 1.016 27 R HN 0.532 nan 8.270 nan 0.000 0.477 28 R N 0.678 121.045 120.500 -0.222 0.000 2.119 28 R HA 0.033 4.376 4.340 0.006 0.000 0.222 28 R C 0.120 176.303 176.300 -0.195 0.000 1.088 28 R CA 0.708 56.662 56.100 -0.243 0.000 0.984 28 R CB -0.044 30.044 30.300 -0.352 0.000 0.884 28 R HN 0.609 nan 8.270 nan 0.000 0.447 29 H N 1.030 120.100 119.070 0.000 0.000 2.487 29 H HA 0.286 4.845 4.556 0.005 0.000 0.333 29 H C -2.180 173.148 175.328 -0.001 0.000 1.114 29 H CA -3.320 52.727 56.048 -0.000 0.000 1.310 29 H CB 0.435 30.197 29.762 -0.000 0.000 1.462 29 H HN -0.143 nan 8.280 nan 0.000 0.516 30 P HA -0.009 nan 4.420 nan 0.000 0.265 30 P C -2.169 175.170 177.300 0.064 0.000 1.187 30 P CA -0.708 62.432 63.100 0.067 0.000 0.766 30 P CB -0.115 31.614 31.700 0.048 0.000 0.820 31 P HA 0.179 nan 4.420 nan 0.000 0.281 31 P C -0.773 176.538 177.300 0.019 0.000 1.252 31 P CA -0.115 63.000 63.100 0.024 0.000 0.778 31 P CB 0.814 32.523 31.700 0.015 0.000 0.895 32 K N 4.425 124.831 120.400 0.010 0.000 2.276 32 K HA 0.472 4.795 4.320 0.006 0.000 0.285 32 K C 0.420 177.014 176.600 -0.010 0.000 1.062 32 K CA -0.253 56.032 56.287 -0.002 0.000 0.918 32 K CB 0.658 33.154 32.500 -0.008 0.000 1.055 32 K HN 0.595 nan 8.250 nan 0.000 0.477 33 M N -0.572 119.021 119.600 -0.012 0.000 2.520 33 M HA 0.355 4.839 4.480 0.006 0.000 0.283 33 M C -1.091 175.203 176.300 -0.010 0.000 1.237 33 M CA -1.193 54.098 55.300 -0.015 0.000 0.885 33 M CB 1.577 34.173 32.600 -0.008 0.000 1.727 33 M HN 0.030 nan 8.290 nan 0.000 0.468 34 V N 3.593 123.499 119.914 -0.012 0.000 2.439 34 V HA 0.112 4.235 4.120 0.006 0.000 0.271 34 V C 0.984 177.121 176.094 0.071 0.000 1.040 34 V CA -0.124 62.184 62.300 0.012 0.000 1.002 34 V CB 0.451 32.269 31.823 -0.010 0.000 1.000 34 V HN 0.840 nan 8.190 nan 0.000 0.477 35 L N 4.208 125.471 121.223 0.066 0.000 2.446 35 L HA 0.432 4.776 4.340 0.006 0.000 0.219 35 L C 1.088 178.030 176.870 0.120 0.000 1.116 35 L CA 0.756 55.651 54.840 0.091 0.000 0.844 35 L CB -0.049 42.044 42.059 0.056 0.000 0.970 35 L HN 0.797 nan 8.230 nan 0.000 0.457 36 G N -0.175 108.651 108.800 0.044 0.000 2.667 36 G HA2 0.606 4.570 3.960 0.006 0.000 0.294 36 G HA3 0.606 4.570 3.960 0.006 0.000 0.294 36 G C -1.504 173.204 174.900 -0.321 0.000 1.467 36 G CA -0.661 44.359 45.100 -0.134 0.000 0.852 36 G HN -0.110 nan 8.290 nan 0.000 0.521 37 R N -0.516 119.568 120.500 -0.694 0.000 2.698 37 R HA 0.809 5.153 4.340 0.006 0.000 0.275 37 R C -0.095 175.668 176.300 -0.895 0.000 1.001 37 R CA -0.278 55.346 56.100 -0.794 0.000 0.896 37 R CB 2.558 32.531 30.300 -0.546 0.000 1.218 37 R HN 1.288 nan 8.270 nan 0.000 0.462 38 G N 0.382 108.463 108.800 -1.199 0.000 2.364 38 G HA2 0.250 4.214 3.960 0.006 0.000 0.286 38 G HA3 0.250 4.214 3.960 0.006 0.000 0.286 38 G C -1.418 173.284 174.900 -0.329 0.000 1.241 38 G CA -0.584 44.171 45.100 -0.576 0.000 0.887 38 G HN 0.600 nan 8.290 nan 0.000 0.484 39 c N 0.693 119.301 118.600 0.013 0.000 2.388 39 c HA 0.938 5.512 4.570 0.006 0.000 0.362 39 c C 1.143 175.383 174.090 0.250 0.000 1.266 39 c CA 1.057 57.447 56.329 0.102 0.000 2.028 39 c CB -0.094 42.451 42.510 0.059 0.000 2.440 39 c HN 2.243 nan 8.230 nan 0.000 0.547 40 G N 0.756 109.675 108.800 0.198 0.000 2.447 40 G HA2 0.073 4.037 3.960 0.006 0.000 0.220 40 G HA3 0.073 4.037 3.960 0.006 0.000 0.220 40 G C -0.731 174.259 174.900 0.150 0.000 1.261 40 G CA 0.044 45.228 45.100 0.140 0.000 1.000 40 G HN 1.407 nan 8.290 nan 0.000 0.515 41 c N 2.619 121.221 118.600 0.005 0.000 3.319 41 c HA 0.585 5.159 4.570 0.006 0.000 0.258 41 c C -1.963 172.047 174.090 -0.134 0.000 1.068 41 c CA -0.358 55.952 56.329 -0.032 0.000 1.193 41 c CB -0.726 41.790 42.510 0.009 0.000 1.770 41 c HN 0.860 nan 8.230 nan 0.000 0.604 42 P HA 0.379 nan 4.420 nan 0.000 0.274 42 P C -2.694 174.501 177.300 -0.175 0.000 1.237 42 P CA -0.843 62.097 63.100 -0.266 0.000 0.793 42 P CB 0.348 31.792 31.700 -0.427 0.000 0.977 43 P HA 0.150 nan 4.420 nan 0.000 0.276 43 P C 0.314 177.568 177.300 -0.076 0.000 1.230 43 P CA 0.177 63.229 63.100 -0.081 0.000 0.776 43 P CB 0.762 32.425 31.700 -0.060 0.000 0.888 44 G N 2.616 111.382 108.800 -0.058 0.000 2.543 44 G HA2 0.555 4.519 3.960 0.006 0.000 0.290 44 G HA3 0.555 4.519 3.960 0.006 0.000 0.290 44 G C -0.511 174.364 174.900 -0.041 0.000 1.310 44 G CA -0.356 44.714 45.100 -0.050 0.000 1.025 44 G HN 0.644 nan 8.290 nan 0.000 0.502 45 D N -3.302 117.074 120.400 -0.039 0.000 3.309 45 D HA 0.136 4.780 4.640 0.006 0.000 0.335 45 D C 0.403 176.684 176.300 -0.031 0.000 1.393 45 D CA -0.480 53.503 54.000 -0.028 0.000 0.963 45 D CB -0.122 40.665 40.800 -0.021 0.000 1.431 45 D HN 0.230 nan 8.370 nan 0.000 0.583 46 D N -0.728 119.665 120.400 -0.012 0.000 2.221 46 D HA -0.102 4.541 4.640 0.006 0.000 0.204 46 D C 0.687 176.952 176.300 -0.059 0.000 0.982 46 D CA 1.012 55.013 54.000 0.002 0.000 0.857 46 D CB -0.009 40.822 40.800 0.051 0.000 0.934 46 D HN 0.285 nan 8.370 nan 0.000 0.475 47 N N -0.251 118.402 118.700 -0.079 0.000 2.348 47 N HA 0.033 4.777 4.740 0.006 0.000 0.183 47 N C -0.085 175.299 175.510 -0.210 0.000 1.094 47 N CA 0.032 52.960 53.050 -0.203 0.000 0.885 47 N CB 1.123 39.605 38.487 -0.009 0.000 1.065 47 N HN 0.060 nan 8.380 nan 0.000 0.472 48 L N 1.468 122.620 121.223 -0.118 0.000 2.349 48 L HA 0.336 4.680 4.340 0.006 0.000 0.278 48 L C 0.195 177.022 176.870 -0.071 0.000 0.996 48 L CA -0.898 53.893 54.840 -0.082 0.000 0.825 48 L CB 1.791 43.820 42.059 -0.051 0.000 1.243 48 L HN 0.014 nan 8.230 nan 0.000 0.412 49 E N 2.786 122.949 120.200 -0.062 0.000 2.227 49 E HA 0.522 4.876 4.350 0.006 0.000 0.282 49 E C -1.470 175.121 176.600 -0.016 0.000 1.015 49 E CA -0.461 55.916 56.400 -0.039 0.000 0.823 49 E CB 1.480 31.157 29.700 -0.037 0.000 1.081 49 E HN 0.363 nan 8.360 nan 0.000 0.396 50 V N 6.090 125.998 119.914 -0.010 0.000 2.349 50 V HA 0.206 4.330 4.120 0.006 0.000 0.284 50 V C -0.029 176.081 176.094 0.028 0.000 1.014 50 V CA -0.785 61.523 62.300 0.014 0.000 0.826 50 V CB 1.308 33.112 31.823 -0.031 0.000 1.009 50 V HN 0.596 nan 8.190 nan 0.000 0.431 51 K N 3.955 124.386 120.400 0.051 0.000 2.234 51 K HA 0.490 4.813 4.320 0.006 0.000 0.282 51 K C -1.059 175.586 176.600 0.076 0.000 1.039 51 K CA -0.209 56.106 56.287 0.047 0.000 0.928 51 K CB 0.965 33.488 32.500 0.037 0.000 1.039 51 K HN 0.707 nan 8.250 nan 0.000 0.470 52 c N 4.425 123.060 118.600 0.059 0.000 2.455 52 c HA 0.621 5.195 4.570 0.006 0.000 0.320 52 c C -0.268 173.852 174.090 0.049 0.000 1.226 52 c CA -0.897 55.474 56.329 0.071 0.000 1.569 52 c CB -0.176 42.367 42.510 0.056 0.000 2.200 52 c HN 0.994 nan 8.230 nan 0.000 0.491 53 c N 1.259 119.887 118.600 0.048 0.000 3.173 53 c HA 0.879 5.453 4.570 0.006 0.000 0.310 53 c C 0.812 174.917 174.090 0.024 0.000 1.306 53 c CA -0.200 56.149 56.329 0.033 0.000 1.426 53 c CB 1.012 43.542 42.510 0.034 0.000 1.800 53 c HN 0.938 nan 8.230 nan 0.000 0.470 54 T N -1.940 112.624 114.554 0.017 0.000 3.004 54 T HA 0.465 4.819 4.350 0.006 0.000 0.266 54 T C 0.299 175.001 174.700 0.002 0.000 0.986 54 T CA 0.584 62.689 62.100 0.009 0.000 0.902 54 T CB -0.317 68.556 68.868 0.009 0.000 1.118 54 T HN 1.554 nan 8.240 nan 0.000 0.522 55 S N 1.287 116.990 115.700 0.005 0.000 2.547 55 S HA 0.682 5.156 4.470 0.006 0.000 0.270 55 S C -3.136 171.469 174.600 0.008 0.000 1.150 55 S CA -1.301 56.900 58.200 0.001 0.000 0.850 55 S CB 1.526 64.726 63.200 0.001 0.000 1.118 55 S HN 0.137 nan 8.310 nan 0.000 0.461 56 P HA 0.316 nan 4.420 nan 0.000 0.296 56 P C -0.923 176.365 177.300 -0.020 0.000 1.295 56 P CA -0.223 62.873 63.100 -0.006 0.000 0.754 56 P CB 0.099 31.797 31.700 -0.004 0.000 1.311 57 D N -0.236 120.141 120.400 -0.038 0.000 2.414 57 D HA 0.051 4.695 4.640 0.006 0.000 0.242 57 D C 0.389 176.633 176.300 -0.094 0.000 1.129 57 D CA 0.345 54.303 54.000 -0.071 0.000 0.885 57 D CB 0.113 40.864 40.800 -0.080 0.000 1.198 57 D HN 0.321 nan 8.370 nan 0.000 0.437 58 K N 0.033 120.338 120.400 -0.159 0.000 3.192 58 K HA -0.206 4.118 4.320 0.006 0.000 0.278 58 K C 1.154 177.761 176.600 0.012 0.000 1.164 58 K CA 0.603 56.746 56.287 -0.240 0.000 0.816 58 K CB -2.353 29.939 32.500 -0.347 0.000 1.256 58 K HN 0.642 nan 8.250 nan 0.000 0.497 59 c N -0.091 118.522 118.600 0.021 0.000 2.449 59 c HA -0.006 4.568 4.570 0.006 0.000 0.283 59 c C 1.627 175.792 174.090 0.126 0.000 1.453 59 c CA 0.522 56.896 56.329 0.075 0.000 1.779 59 c CB -0.858 41.676 42.510 0.040 0.000 1.779 59 c HN 0.593 nan 8.230 nan 0.000 0.546 60 N N -0.730 118.053 118.700 0.139 0.000 2.295 60 N HA 0.006 4.750 4.740 0.006 0.000 0.221 60 N C 0.043 175.664 175.510 0.186 0.000 1.129 60 N CA -0.401 52.718 53.050 0.114 0.000 0.836 60 N CB -0.716 37.786 38.487 0.025 0.000 1.040 60 N HN 0.687 nan 8.380 nan 0.000 0.494 61 Y N 0.000 120.423 120.300 0.205 0.000 2.660 61 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 61 Y CA 0.000 58.200 58.100 0.166 0.000 1.940 61 Y CB 0.000 38.587 38.460 0.212 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758