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 2w10_1_B DATA FIRST_RESID 1 DATA SEQUENCE PLGSVRWARA LYDFEALEED ELGFRSGEVV EVLDSSNPSW WTGRLHNKLG DATA SEQUENCE LFPANYVAPM MR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.293 177.300 -0.011 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 L N -0.006 121.204 121.223 -0.022 0.000 2.554 2 L HA 0.456 4.784 4.340 -0.021 0.000 0.226 2 L C 1.106 177.947 176.870 -0.049 0.000 1.137 2 L CA 1.278 56.098 54.840 -0.033 0.000 0.863 2 L CB -0.184 41.853 42.059 -0.037 0.000 0.985 2 L HN 0.729 nan 8.230 nan 0.000 0.451 3 G N -2.603 106.162 108.800 -0.059 0.000 2.645 3 G HA2 0.263 4.210 3.960 -0.021 0.000 0.292 3 G HA3 0.263 4.210 3.960 -0.021 0.000 0.292 3 G C -0.075 174.781 174.900 -0.074 0.000 1.415 3 G CA -0.209 44.844 45.100 -0.079 0.000 0.785 3 G HN -0.246 nan 8.290 nan 0.000 0.483 4 S N -1.689 113.959 115.700 -0.086 0.000 2.436 4 S HA 0.176 4.634 4.470 -0.021 0.000 0.228 4 S C 0.553 175.110 174.600 -0.072 0.000 1.014 4 S CA 0.674 58.837 58.200 -0.062 0.000 0.950 4 S CB -0.010 63.160 63.200 -0.049 0.000 0.784 4 S HN 0.490 nan 8.310 nan 0.000 0.504 5 V N 0.780 120.607 119.914 -0.145 0.000 2.733 5 V HA 0.514 4.622 4.120 -0.021 0.000 0.306 5 V C 0.200 176.154 176.094 -0.232 0.000 1.084 5 V CA -0.713 61.495 62.300 -0.154 0.000 0.905 5 V CB 2.160 33.852 31.823 -0.217 0.000 1.010 5 V HN 0.017 nan 8.190 nan 0.000 0.424 6 R N 2.275 122.648 120.500 -0.211 0.000 2.435 6 R HA 0.316 4.643 4.340 -0.021 0.000 0.221 6 R C -0.987 174.788 176.300 -0.875 0.000 0.885 6 R CA 0.309 56.113 56.100 -0.494 0.000 1.018 6 R CB 0.646 30.694 30.300 -0.421 0.000 1.259 6 R HN 0.642 nan 8.270 nan 0.000 0.597 7 W N -0.059 121.237 121.300 -0.006 0.000 2.957 7 W HA 0.760 5.419 4.660 -0.003 0.000 0.336 7 W C -0.999 175.535 176.519 0.026 0.000 1.087 7 W CA -0.886 56.461 57.345 0.003 0.000 1.235 7 W CB 1.959 31.411 29.460 -0.012 0.000 1.399 7 W HN -0.011 nan 8.180 nan 0.000 0.480 8 A N 2.765 125.723 122.820 0.231 0.000 2.498 8 A HA 0.884 5.192 4.320 -0.021 0.000 0.298 8 A C -1.431 176.176 177.584 0.039 0.000 1.075 8 A CA -1.116 51.014 52.037 0.155 0.000 0.714 8 A CB 1.875 21.015 19.000 0.235 0.000 1.299 8 A HN 0.697 nan 8.150 nan 0.000 0.407 9 R N 1.381 121.878 120.500 -0.006 0.000 2.346 9 R HA 0.620 4.948 4.340 -0.021 0.000 0.311 9 R C 0.031 176.229 176.300 -0.171 0.000 0.983 9 R CA -0.234 55.813 56.100 -0.088 0.000 0.880 9 R CB 1.268 31.535 30.300 -0.054 0.000 1.100 9 R HN 1.016 nan 8.270 nan 0.000 0.453 10 A N 5.000 127.647 122.820 -0.288 0.000 2.524 10 A HA 0.115 4.422 4.320 -0.021 0.000 0.250 10 A C 0.795 178.293 177.584 -0.144 0.000 1.078 10 A CA -0.101 51.752 52.037 -0.307 0.000 0.761 10 A CB 0.150 18.924 19.000 -0.376 0.000 1.012 10 A HN 0.938 nan 8.150 nan 0.000 0.500 11 L N 1.474 122.595 121.223 -0.169 0.000 2.416 11 L HA 0.147 4.475 4.340 -0.021 0.000 0.216 11 L C -0.346 176.079 176.870 -0.741 0.000 1.098 11 L CA 0.604 55.134 54.840 -0.517 0.000 0.840 11 L CB -0.229 41.355 42.059 -0.792 0.000 0.981 11 L HN 0.792 nan 8.230 nan 0.000 0.462 12 Y N -2.284 118.086 120.300 0.117 0.000 2.615 12 Y HA 0.334 4.872 4.550 -0.019 0.000 0.341 12 Y C -0.458 175.628 175.900 0.311 0.000 1.089 12 Y CA -1.882 56.286 58.100 0.113 0.000 1.049 12 Y CB 0.550 38.959 38.460 -0.085 0.000 1.296 12 Y HN -0.236 nan 8.280 nan 0.000 0.470 13 D N 1.266 121.909 120.400 0.405 0.000 2.414 13 D HA 0.117 4.744 4.640 -0.021 0.000 0.242 13 D C -1.179 175.372 176.300 0.420 0.000 1.129 13 D CA 0.576 54.786 54.000 0.350 0.000 0.885 13 D CB 0.528 41.449 40.800 0.201 0.000 1.198 13 D HN 0.347 nan 8.370 nan 0.000 0.437 14 F N 1.693 121.621 119.950 -0.037 0.000 2.460 14 F HA 0.211 4.726 4.527 -0.021 0.000 0.341 14 F C -0.151 175.494 175.800 -0.259 0.000 1.130 14 F CA -1.092 56.757 58.000 -0.252 0.000 0.962 14 F CB 1.189 39.645 39.000 -0.906 0.000 1.171 14 F HN 0.177 nan 8.300 nan 0.000 0.436 15 E N 4.891 124.701 120.200 -0.649 0.000 2.194 15 E HA 0.564 4.901 4.350 -0.021 0.000 0.284 15 E C -0.788 175.241 176.600 -0.952 0.000 1.035 15 E CA -0.634 55.418 56.400 -0.579 0.000 0.836 15 E CB 1.001 30.532 29.700 -0.281 0.000 1.070 15 E HN 0.790 nan 8.360 nan 0.000 0.401 16 A N 5.616 128.030 122.820 -0.677 0.000 2.404 16 A HA 0.177 4.485 4.320 -0.021 0.000 0.273 16 A C 0.627 178.058 177.584 -0.255 0.000 1.144 16 A CA -0.220 51.534 52.037 -0.470 0.000 0.806 16 A CB 0.231 19.105 19.000 -0.210 0.000 1.080 16 A HN 0.913 nan 8.150 nan 0.000 0.509 17 L N 0.885 121.994 121.223 -0.190 0.000 2.416 17 L HA 0.153 4.480 4.340 -0.021 0.000 0.216 17 L C 0.364 177.199 176.870 -0.058 0.000 1.098 17 L CA 0.688 55.468 54.840 -0.101 0.000 0.840 17 L CB 0.067 42.088 42.059 -0.063 0.000 0.981 17 L HN 0.694 nan 8.230 nan 0.000 0.462 18 E N -1.541 118.632 120.200 -0.046 0.000 2.392 18 E HA 0.169 4.506 4.350 -0.021 0.000 0.269 18 E C -0.061 176.526 176.600 -0.021 0.000 0.924 18 E CA -0.452 55.929 56.400 -0.032 0.000 0.784 18 E CB 1.161 30.841 29.700 -0.033 0.000 1.292 18 E HN -0.083 nan 8.360 nan 0.000 0.447 19 E N 0.605 120.796 120.200 -0.016 0.000 2.338 19 E HA -0.153 4.185 4.350 -0.021 0.000 0.197 19 E C 0.553 177.158 176.600 0.009 0.000 1.007 19 E CA 1.123 57.522 56.400 -0.002 0.000 0.849 19 E CB 0.084 29.782 29.700 -0.003 0.000 0.774 19 E HN 0.454 nan 8.360 nan 0.000 0.506 20 D N 0.413 120.810 120.400 -0.005 0.000 2.340 20 D HA -0.042 4.586 4.640 -0.021 0.000 0.220 20 D C 0.031 176.352 176.300 0.035 0.000 1.039 20 D CA 0.200 54.198 54.000 -0.004 0.000 0.866 20 D CB -0.014 40.754 40.800 -0.053 0.000 0.913 20 D HN 0.114 nan 8.370 nan 0.000 0.523 21 E N -0.027 120.218 120.200 0.075 0.000 2.214 21 E HA 0.415 4.753 4.350 -0.021 0.000 0.274 21 E C -0.988 175.746 176.600 0.224 0.000 0.977 21 E CA -1.161 55.362 56.400 0.204 0.000 0.827 21 E CB 2.317 32.147 29.700 0.216 0.000 1.130 21 E HN -0.006 nan 8.360 nan 0.000 0.394 22 L N 2.167 123.618 121.223 0.380 0.000 2.277 22 L HA 0.415 4.742 4.340 -0.021 0.000 0.284 22 L C -0.030 177.020 176.870 0.300 0.000 1.028 22 L CA -0.032 55.007 54.840 0.331 0.000 0.835 22 L CB 0.863 43.170 42.059 0.414 0.000 1.215 22 L HN 0.574 nan 8.230 nan 0.000 0.425 23 G N 4.041 112.904 108.800 0.105 0.000 2.476 23 G HA2 0.520 4.467 3.960 -0.021 0.000 0.269 23 G HA3 0.520 4.467 3.960 -0.021 0.000 0.269 23 G C -1.028 173.923 174.900 0.085 0.000 1.195 23 G CA -0.221 44.832 45.100 -0.077 0.000 0.843 23 G HN 0.671 nan 8.290 nan 0.000 0.545 24 F N -1.456 118.595 119.950 0.168 0.000 2.741 24 F HA 0.712 5.229 4.527 -0.017 0.000 0.313 24 F C -0.614 175.270 175.800 0.140 0.000 1.153 24 F CA -1.825 56.252 58.000 0.128 0.000 0.931 24 F CB 1.178 40.215 39.000 0.061 0.000 1.335 24 F HN 0.426 nan 8.300 nan 0.000 0.460 25 R N 0.425 121.185 120.500 0.434 0.000 2.604 25 R HA 0.557 4.885 4.340 -0.021 0.000 0.287 25 R C -0.364 176.109 176.300 0.288 0.000 0.970 25 R CA -1.209 55.073 56.100 0.304 0.000 0.946 25 R CB 1.949 32.360 30.300 0.185 0.000 1.127 25 R HN 0.837 nan 8.270 nan 0.000 0.473 26 S N 0.330 116.167 115.700 0.228 0.000 2.642 26 S HA 0.087 4.545 4.470 -0.021 0.000 0.308 26 S C 1.271 175.900 174.600 0.049 0.000 1.255 26 S CA 1.610 59.883 58.200 0.121 0.000 1.057 26 S CB 0.004 63.250 63.200 0.077 0.000 0.785 26 S HN 0.860 nan 8.310 nan 0.000 0.500 27 G N 3.466 112.258 108.800 -0.013 0.000 2.195 27 G HA2 -0.203 3.744 3.960 -0.021 0.000 0.246 27 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.246 27 G C -0.120 174.757 174.900 -0.038 0.000 0.984 27 G CA 0.281 45.363 45.100 -0.030 0.000 0.633 27 G HN 0.722 nan 8.290 nan 0.000 0.525 28 E N 0.179 120.353 120.200 -0.043 0.000 2.354 28 E HA 0.424 4.762 4.350 -0.021 0.000 0.269 28 E C 0.219 176.744 176.600 -0.125 0.000 1.036 28 E CA -0.427 55.937 56.400 -0.060 0.000 0.876 28 E CB 1.827 31.510 29.700 -0.027 0.000 1.009 28 E HN 0.113 nan 8.360 nan 0.000 0.416 29 V N 3.741 123.611 119.914 -0.073 0.000 2.461 29 V HA 0.126 4.233 4.120 -0.021 0.000 0.275 29 V C 0.061 176.155 176.094 -0.000 0.000 1.047 29 V CA -0.337 61.947 62.300 -0.026 0.000 0.955 29 V CB 1.170 32.990 31.823 -0.005 0.000 0.988 29 V HN 0.353 nan 8.190 nan 0.000 0.471 30 V N 4.423 124.336 119.914 -0.001 0.000 2.555 30 V HA 0.356 4.464 4.120 -0.021 0.000 0.302 30 V C 0.097 176.238 176.094 0.080 0.000 1.038 30 V CA -0.766 61.506 62.300 -0.047 0.000 0.887 30 V CB 1.930 33.535 31.823 -0.363 0.000 0.991 30 V HN 0.944 nan 8.190 nan 0.000 0.434 31 E N 3.201 123.388 120.200 -0.022 0.000 2.223 31 E HA 0.318 4.655 4.350 -0.021 0.000 0.282 31 E C -1.034 175.398 176.600 -0.279 0.000 1.046 31 E CA -0.400 55.679 56.400 -0.536 0.000 0.857 31 E CB 1.295 30.649 29.700 -0.578 0.000 1.055 31 E HN 0.512 nan 8.360 nan 0.000 0.409 32 V N 7.622 127.337 119.914 -0.332 0.000 2.353 32 V HA 0.040 4.147 4.120 -0.021 0.000 0.264 32 V C 1.261 177.199 176.094 -0.259 0.000 1.049 32 V CA -0.032 62.182 62.300 -0.143 0.000 0.896 32 V CB 0.710 32.429 31.823 -0.173 0.000 1.025 32 V HN 0.852 nan 8.190 nan 0.000 0.475 33 L N 2.519 123.653 121.223 -0.149 0.000 2.179 33 L HA 0.161 4.488 4.340 -0.021 0.000 0.208 33 L C 0.594 177.360 176.870 -0.173 0.000 1.096 33 L CA 1.245 55.994 54.840 -0.153 0.000 0.779 33 L CB 0.181 42.196 42.059 -0.073 0.000 0.922 33 L HN 0.674 nan 8.230 nan 0.000 0.443 34 D N -1.960 118.322 120.400 -0.197 0.000 2.891 34 D HA 0.148 4.775 4.640 -0.021 0.000 0.224 34 D C -0.097 175.954 176.300 -0.415 0.000 1.321 34 D CA -0.082 53.780 54.000 -0.230 0.000 0.929 34 D CB 1.326 42.054 40.800 -0.119 0.000 1.551 34 D HN -0.093 nan 8.370 nan 0.000 0.574 35 S N 0.763 116.128 115.700 -0.557 0.000 2.754 35 S HA 0.170 4.628 4.470 -0.021 0.000 0.247 35 S C 1.083 175.482 174.600 -0.335 0.000 1.031 35 S CA -0.450 57.171 58.200 -0.965 0.000 1.014 35 S CB 0.643 62.996 63.200 -1.412 0.000 0.918 35 S HN 0.206 nan 8.310 nan 0.000 0.519 36 S N 2.732 118.333 115.700 -0.165 0.000 2.383 36 S HA 0.018 4.475 4.470 -0.021 0.000 0.227 36 S C 0.943 175.570 174.600 0.044 0.000 1.026 36 S CA 0.560 58.731 58.200 -0.049 0.000 0.981 36 S CB -0.363 62.812 63.200 -0.041 0.000 0.818 36 S HN 0.752 nan 8.310 nan 0.000 0.472 37 N N 1.676 120.441 118.700 0.110 0.000 2.472 37 N HA 0.114 4.842 4.740 -0.021 0.000 0.277 37 N C -2.304 173.367 175.510 0.267 0.000 1.081 37 N CA -1.582 51.571 53.050 0.172 0.000 0.973 37 N CB 1.565 40.169 38.487 0.195 0.000 1.105 37 N HN 0.019 nan 8.380 nan 0.000 0.470 38 P HA 0.110 nan 4.420 nan 0.000 0.245 38 P C 0.511 177.803 177.300 -0.013 0.000 1.206 38 P CA 0.463 63.656 63.100 0.155 0.000 0.781 38 P CB 0.649 32.400 31.700 0.085 0.000 0.994 39 S N -1.781 113.893 115.700 -0.043 0.000 2.506 39 S HA 0.105 4.563 4.470 -0.021 0.000 0.230 39 S C 0.014 174.337 174.600 -0.463 0.000 1.066 39 S CA 0.208 58.246 58.200 -0.270 0.000 0.940 39 S CB -0.110 62.966 63.200 -0.206 0.000 0.818 39 S HN 0.160 nan 8.310 nan 0.000 0.518 40 W N 0.894 122.109 121.300 -0.142 0.000 2.538 40 W HA 0.520 5.166 4.660 -0.022 0.000 0.322 40 W C -1.135 175.351 176.519 -0.055 0.000 1.028 40 W CA -0.916 56.313 57.345 -0.193 0.000 1.228 40 W CB 0.751 30.141 29.460 -0.117 0.000 1.356 40 W HN 0.124 nan 8.180 nan 0.000 0.452 41 W N 1.336 122.412 121.300 -0.373 0.000 2.497 41 W HA 0.585 5.233 4.660 -0.021 0.000 0.359 41 W C -0.082 176.143 176.519 -0.490 0.000 1.131 41 W CA -1.482 55.558 57.345 -0.509 0.000 1.280 41 W CB 0.999 30.005 29.460 -0.756 0.000 1.319 41 W HN -0.086 nan 8.180 nan 0.000 0.626 42 T N 1.359 115.905 114.554 -0.013 0.000 2.779 42 T HA 0.680 5.018 4.350 -0.021 0.000 0.280 42 T C 0.085 174.926 174.700 0.236 0.000 0.987 42 T CA -0.366 61.787 62.100 0.089 0.000 0.966 42 T CB 1.336 70.228 68.868 0.040 0.000 0.933 42 T HN 0.528 nan 8.240 nan 0.000 0.442 43 G N 1.627 110.697 108.800 0.450 0.000 2.658 43 G HA2 0.733 4.680 3.960 -0.021 0.000 0.292 43 G HA3 0.733 4.680 3.960 -0.021 0.000 0.292 43 G C -1.450 173.581 174.900 0.218 0.000 1.320 43 G CA -0.812 44.544 45.100 0.427 0.000 0.933 43 G HN 0.622 nan 8.290 nan 0.000 0.476 44 R N -0.023 120.543 120.500 0.109 0.000 2.532 44 R HA 0.619 4.947 4.340 -0.021 0.000 0.297 44 R C -2.132 174.199 176.300 0.052 0.000 0.984 44 R CA -0.674 55.472 56.100 0.077 0.000 0.884 44 R CB 1.771 32.096 30.300 0.042 0.000 1.182 44 R HN 0.408 nan 8.270 nan 0.000 0.442 45 L N 3.665 124.916 121.223 0.046 0.000 2.464 45 L HA 0.354 4.682 4.340 -0.021 0.000 0.266 45 L C -0.764 176.088 176.870 -0.030 0.000 0.965 45 L CA 0.068 54.859 54.840 -0.082 0.000 0.833 45 L CB 1.291 43.275 42.059 -0.125 0.000 1.296 45 L HN 0.910 nan 8.230 nan 0.000 0.405 46 H N 4.101 123.230 119.070 0.098 0.000 2.713 46 H HA -0.176 4.368 4.556 -0.020 0.000 0.311 46 H C 0.442 175.815 175.328 0.074 0.000 1.175 46 H CA 0.675 56.770 56.048 0.079 0.000 1.143 46 H CB -1.254 28.551 29.762 0.072 0.000 1.434 46 H HN 0.767 nan 8.280 nan 0.000 0.418 47 N N -1.103 117.686 118.700 0.149 0.000 2.708 47 N HA -0.214 4.513 4.740 -0.021 0.000 0.251 47 N C 0.195 175.768 175.510 0.105 0.000 1.123 47 N CA 1.657 54.774 53.050 0.112 0.000 0.739 47 N CB -0.316 38.232 38.487 0.101 0.000 1.113 47 N HN 0.712 nan 8.380 nan 0.000 0.561 48 K N 0.919 121.390 120.400 0.120 0.000 2.244 48 K HA 0.495 4.803 4.320 -0.021 0.000 0.260 48 K C -0.370 176.298 176.600 0.113 0.000 0.951 48 K CA -0.525 55.831 56.287 0.114 0.000 0.826 48 K CB 1.110 33.692 32.500 0.138 0.000 1.108 48 K HN 0.026 nan 8.250 nan 0.000 0.433 49 L N 2.961 124.243 121.223 0.099 0.000 2.334 49 L HA 0.652 4.979 4.340 -0.021 0.000 0.277 49 L C 0.422 177.371 176.870 0.133 0.000 1.075 49 L CA 0.040 54.945 54.840 0.109 0.000 0.804 49 L CB 1.735 43.838 42.059 0.074 0.000 1.174 49 L HN 0.974 nan 8.230 nan 0.000 0.438 50 G N 2.377 111.289 108.800 0.186 0.000 2.441 50 G HA2 0.394 4.341 3.960 -0.021 0.000 0.294 50 G HA3 0.394 4.341 3.960 -0.021 0.000 0.294 50 G C -1.796 173.279 174.900 0.290 0.000 1.393 50 G CA -0.908 44.311 45.100 0.199 0.000 0.796 50 G HN 0.355 nan 8.290 nan 0.000 0.494 51 L N 0.390 121.758 121.223 0.242 0.000 2.350 51 L HA 0.788 5.115 4.340 -0.021 0.000 0.275 51 L C -0.123 177.052 176.870 0.508 0.000 1.099 51 L CA -0.604 54.389 54.840 0.254 0.000 0.808 51 L CB 1.010 43.073 42.059 0.006 0.000 1.149 51 L HN 0.663 nan 8.230 nan 0.000 0.442 52 F N 1.248 121.404 119.950 0.343 0.000 2.686 52 F HA 0.701 5.215 4.527 -0.022 0.000 0.311 52 F C -3.007 172.652 175.800 -0.236 0.000 1.128 52 F CA -3.018 54.952 58.000 -0.050 0.000 0.946 52 F CB 0.802 39.808 39.000 0.010 0.000 1.336 52 F HN 0.110 nan 8.300 nan 0.000 0.457 53 P HA 0.294 nan 4.420 nan 0.000 0.276 53 P C 0.119 177.144 177.300 -0.460 0.000 1.235 53 P CA 0.086 62.691 63.100 -0.825 0.000 0.772 53 P CB 1.470 32.532 31.700 -1.063 0.000 0.871 54 A N 4.509 126.860 122.820 -0.783 0.000 1.908 54 A HA -0.225 4.083 4.320 -0.021 0.000 0.218 54 A C 1.637 178.867 177.584 -0.589 0.000 1.181 54 A CA 2.021 53.345 52.037 -1.189 0.000 0.627 54 A CB -1.260 16.750 19.000 -1.649 0.000 0.818 54 A HN 0.666 nan 8.150 nan 0.000 0.445 55 N N -1.680 116.842 118.700 -0.297 0.000 2.461 55 N HA -0.049 4.678 4.740 -0.021 0.000 0.188 55 N C 0.519 176.142 175.510 0.188 0.000 1.134 55 N CA 0.520 53.527 53.050 -0.072 0.000 0.878 55 N CB -0.646 37.794 38.487 -0.079 0.000 0.972 55 N HN 0.465 nan 8.380 nan 0.000 0.456 56 Y N 0.384 120.700 120.300 0.027 0.000 2.490 56 Y HA 0.209 4.746 4.550 -0.022 0.000 0.281 56 Y C 1.089 177.121 175.900 0.219 0.000 1.174 56 Y CA -0.539 57.746 58.100 0.309 0.000 1.295 56 Y CB 0.021 38.680 38.460 0.332 0.000 1.062 56 Y HN 0.099 nan 8.280 nan 0.000 0.522 57 V N -2.946 117.081 119.914 0.189 0.000 3.141 57 V HA 0.985 5.093 4.120 -0.021 0.000 0.312 57 V C -0.801 175.314 176.094 0.035 0.000 1.157 57 V CA -1.504 60.829 62.300 0.054 0.000 1.041 57 V CB 1.652 33.511 31.823 0.060 0.000 1.071 57 V HN -0.105 nan 8.190 nan 0.000 0.441 58 A N 2.492 125.332 122.820 0.034 0.000 2.332 58 A HA 0.905 5.213 4.320 -0.021 0.000 0.300 58 A C -2.871 174.781 177.584 0.113 0.000 1.153 58 A CA -1.916 50.155 52.037 0.057 0.000 0.764 58 A CB 1.066 20.067 19.000 0.001 0.000 1.174 58 A HN 0.764 nan 8.150 nan 0.000 0.467 59 P HA 0.037 nan 4.420 nan 0.000 0.262 59 P C 0.114 177.487 177.300 0.120 0.000 1.182 59 P CA 0.649 63.859 63.100 0.183 0.000 0.761 59 P CB 0.282 32.094 31.700 0.186 0.000 0.795 60 M N 3.078 122.757 119.600 0.131 0.000 2.232 60 M HA 0.164 4.631 4.480 -0.021 0.000 0.321 60 M C 0.989 177.336 176.300 0.079 0.000 1.101 60 M CA 0.040 55.398 55.300 0.097 0.000 1.181 60 M CB 0.222 32.894 32.600 0.119 0.000 1.432 60 M HN 0.374 nan 8.290 nan 0.000 0.457 61 M N 1.874 121.503 119.600 0.048 0.000 2.242 61 M HA 0.429 4.896 4.480 -0.021 0.000 0.344 61 M C -0.423 175.901 176.300 0.040 0.000 1.140 61 M CA 0.128 55.451 55.300 0.039 0.000 1.160 61 M CB 1.006 33.619 32.600 0.022 0.000 1.491 61 M HN 0.707 nan 8.290 nan 0.000 0.459 62 R N 0.000 120.523 120.500 0.039 0.000 0.000 62 R HA 0.000 4.327 4.340 -0.021 0.000 0.000 62 R CA 0.000 56.124 56.100 0.041 0.000 0.000 62 R CB 0.000 30.335 30.300 0.059 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000