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 1d1l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPWPS N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 4.094 124.310 120.200 0.027 0.000 2.374 2 E HA 0.359 4.711 4.350 0.004 0.000 0.260 2 E C -1.227 175.388 176.600 0.024 0.000 1.101 2 E CA -0.256 56.160 56.400 0.026 0.000 0.907 2 E CB 0.769 30.482 29.700 0.022 0.000 1.014 2 E HN 0.819 nan 8.360 nan 0.000 0.427 3 Q N 0.934 120.752 119.800 0.029 0.000 2.214 3 Q HA 0.483 4.825 4.340 0.004 0.000 0.251 3 Q C -0.384 175.637 176.000 0.034 0.000 0.936 3 Q CA -0.573 55.256 55.803 0.044 0.000 0.894 3 Q CB 1.716 30.497 28.738 0.071 0.000 1.252 3 Q HN 0.422 nan 8.270 nan 0.000 0.448 4 R N 1.880 122.415 120.500 0.058 0.000 2.510 4 R HA 0.485 4.828 4.340 0.004 0.000 0.294 4 R C -1.844 174.554 176.300 0.163 0.000 1.056 4 R CA -0.271 55.875 56.100 0.077 0.000 0.918 4 R CB 0.817 31.138 30.300 0.036 0.000 1.187 4 R HN 0.559 nan 8.270 nan 0.000 0.437 5 I N 2.010 122.699 120.570 0.198 0.000 2.730 5 I HA 0.338 4.511 4.170 0.004 0.000 0.298 5 I C 0.341 176.534 176.117 0.127 0.000 1.089 5 I CA -0.742 60.676 61.300 0.196 0.000 1.041 5 I CB 2.372 40.519 38.000 0.244 0.000 1.235 5 I HN 0.606 nan 8.210 nan 0.000 0.423 6 T N 1.647 116.198 114.554 -0.005 0.000 2.898 6 T HA 0.213 4.566 4.350 0.004 0.000 0.301 6 T C 1.049 175.687 174.700 -0.104 0.000 1.049 6 T CA -0.523 61.413 62.100 -0.272 0.000 1.095 6 T CB 0.848 69.536 68.868 -0.300 0.000 0.976 6 T HN 0.581 nan 8.240 nan 0.000 0.539 7 L N 1.518 122.643 121.223 -0.163 0.000 1.997 7 L HA -0.104 4.238 4.340 0.004 0.000 0.216 7 L C 2.687 179.571 176.870 0.023 0.000 1.074 7 L CA 2.236 57.040 54.840 -0.059 0.000 0.763 7 L CB -0.834 41.174 42.059 -0.085 0.000 0.890 7 L HN 0.945 nan 8.230 nan 0.000 0.434 8 K N -0.864 119.520 120.400 -0.027 0.000 2.020 8 K HA -0.241 4.081 4.320 0.004 0.000 0.212 8 K C 1.790 178.410 176.600 0.032 0.000 1.050 8 K CA 2.130 58.417 56.287 0.000 0.000 0.929 8 K CB -0.299 32.181 32.500 -0.033 0.000 0.714 8 K HN 0.425 nan 8.250 nan 0.000 0.443 9 D N -0.487 119.928 120.400 0.026 0.000 2.144 9 D HA -0.166 4.477 4.640 0.004 0.000 0.199 9 D C 1.699 178.048 176.300 0.080 0.000 0.984 9 D CA 0.941 54.960 54.000 0.033 0.000 0.834 9 D CB -0.372 40.444 40.800 0.027 0.000 0.955 9 D HN 0.295 nan 8.370 nan 0.000 0.465 10 Y N 1.632 121.954 120.300 0.037 0.000 2.114 10 Y HA -0.211 4.342 4.550 0.005 0.000 0.284 10 Y C 2.327 178.325 175.900 0.164 0.000 1.143 10 Y CA 1.894 60.078 58.100 0.140 0.000 1.135 10 Y CB -0.467 38.063 38.460 0.116 0.000 0.980 10 Y HN -0.042 nan 8.280 nan 0.000 0.499 11 A N 0.480 123.500 122.820 0.334 0.000 1.940 11 A HA -0.253 4.070 4.320 0.004 0.000 0.219 11 A C 2.444 180.085 177.584 0.095 0.000 1.176 11 A CA 1.962 54.135 52.037 0.225 0.000 0.631 11 A CB -0.991 18.091 19.000 0.137 0.000 0.814 11 A HN 0.716 nan 8.150 nan 0.000 0.446 12 M N -0.442 119.182 119.600 0.040 0.000 2.117 12 M HA -0.179 4.303 4.480 0.004 0.000 0.262 12 M C 2.270 178.513 176.300 -0.095 0.000 1.065 12 M CA 2.361 57.648 55.300 -0.021 0.000 1.114 12 M CB -0.188 32.398 32.600 -0.023 0.000 1.361 12 M HN 0.454 nan 8.290 nan 0.000 0.408 13 R N -0.512 119.881 120.500 -0.179 0.000 2.075 13 R HA -0.058 4.284 4.340 0.004 0.000 0.226 13 R C 1.200 177.189 176.300 -0.520 0.000 1.114 13 R CA 1.750 57.617 56.100 -0.388 0.000 0.972 13 R CB -0.363 29.582 30.300 -0.591 0.000 0.869 13 R HN 0.423 nan 8.270 nan 0.000 0.437 14 F N 0.302 120.133 119.950 -0.198 0.000 2.746 14 F HA 0.416 4.943 4.527 -0.001 0.000 0.297 14 F C 0.748 176.511 175.800 -0.060 0.000 1.113 14 F CA 0.698 58.599 58.000 -0.164 0.000 1.367 14 F CB 0.893 39.736 39.000 -0.262 0.000 1.111 14 F HN 0.334 nan 8.300 nan 0.000 0.590 15 G N 0.688 109.560 108.800 0.121 0.000 2.907 15 G HA2 -0.180 3.782 3.960 0.004 0.000 0.686 15 G HA3 -0.180 3.782 3.960 0.004 0.000 0.686 15 G C 0.203 175.172 174.900 0.115 0.000 1.115 15 G CA -0.585 44.570 45.100 0.093 0.000 0.760 15 G HN 0.159 nan 8.290 nan 0.000 0.620 16 Q N 0.102 119.945 119.800 0.070 0.000 2.135 16 Q HA -0.135 4.208 4.340 0.004 0.000 0.204 16 Q C 2.827 178.853 176.000 0.043 0.000 0.981 16 Q CA 2.185 58.022 55.803 0.055 0.000 0.856 16 Q CB -0.110 28.637 28.738 0.016 0.000 0.902 16 Q HN 0.772 nan 8.270 nan 0.000 0.425 17 T N 1.043 115.617 114.554 0.034 0.000 2.674 17 T HA -0.184 4.168 4.350 0.004 0.000 0.265 17 T C 1.759 176.482 174.700 0.038 0.000 1.039 17 T CA 1.663 63.775 62.100 0.019 0.000 1.150 17 T CB -0.170 68.706 68.868 0.013 0.000 0.864 17 T HN 0.265 nan 8.240 nan 0.000 0.427 18 K N 0.603 121.043 120.400 0.067 0.000 2.147 18 K HA -0.097 4.225 4.320 0.004 0.000 0.205 18 K C 2.211 178.864 176.600 0.089 0.000 1.049 18 K CA 1.462 57.789 56.287 0.067 0.000 0.936 18 K CB -0.322 32.229 32.500 0.086 0.000 0.722 18 K HN 0.192 nan 8.250 nan 0.000 0.446 19 T N 0.606 115.249 114.554 0.148 0.000 2.708 19 T HA -0.126 4.226 4.350 0.004 0.000 0.266 19 T C 1.888 176.605 174.700 0.029 0.000 1.037 19 T CA 1.367 63.558 62.100 0.151 0.000 1.146 19 T CB -0.413 68.575 68.868 0.200 0.000 0.865 19 T HN 0.447 nan 8.240 nan 0.000 0.435 20 A N 1.585 124.418 122.820 0.022 0.000 1.883 20 A HA -0.153 4.170 4.320 0.004 0.000 0.217 20 A C 2.218 179.802 177.584 0.000 0.000 1.186 20 A CA 2.172 54.207 52.037 -0.003 0.000 0.624 20 A CB -0.597 18.387 19.000 -0.026 0.000 0.822 20 A HN 0.494 nan 8.150 nan 0.000 0.444 21 K N -0.503 119.900 120.400 0.005 0.000 2.026 21 K HA -0.212 4.111 4.320 0.004 0.000 0.208 21 K C 1.534 178.132 176.600 -0.003 0.000 1.048 21 K CA 1.810 58.099 56.287 0.005 0.000 0.929 21 K CB -0.252 32.252 32.500 0.007 0.000 0.713 21 K HN 0.356 nan 8.250 nan 0.000 0.439 22 D N 0.540 120.934 120.400 -0.011 0.000 2.133 22 D HA -0.174 4.468 4.640 0.004 0.000 0.195 22 D C 1.721 177.995 176.300 -0.043 0.000 0.997 22 D CA 1.253 55.233 54.000 -0.033 0.000 0.840 22 D CB 0.012 40.782 40.800 -0.050 0.000 0.947 22 D HN 0.291 nan 8.370 nan 0.000 0.452 23 L N -1.158 120.038 121.223 -0.046 0.000 2.529 23 L HA 0.213 4.556 4.340 0.004 0.000 0.223 23 L C 1.406 178.274 176.870 -0.003 0.000 1.113 23 L CA 0.346 55.166 54.840 -0.034 0.000 0.861 23 L CB 0.068 42.099 42.059 -0.046 0.000 1.012 23 L HN 0.081 nan 8.230 nan 0.000 0.461 24 G N 1.355 110.157 108.800 0.004 0.000 2.176 24 G HA2 -0.238 3.724 3.960 0.004 0.000 0.252 24 G HA3 -0.238 3.724 3.960 0.004 0.000 0.252 24 G C 0.198 175.119 174.900 0.035 0.000 1.024 24 G CA 0.338 45.450 45.100 0.019 0.000 0.755 24 G HN 0.267 nan 8.290 nan 0.000 0.507 25 V N -3.166 116.770 119.914 0.037 0.000 3.096 25 V HA 0.822 4.944 4.120 0.004 0.000 0.319 25 V C 0.618 176.775 176.094 0.106 0.000 1.082 25 V CA -2.003 60.338 62.300 0.069 0.000 1.022 25 V CB 1.496 33.352 31.823 0.055 0.000 1.103 25 V HN 0.732 nan 8.190 nan 0.000 0.455 26 Y N 1.394 121.696 120.300 0.005 0.000 2.544 26 Y HA 0.169 4.722 4.550 0.004 0.000 0.330 26 Y C 1.736 177.641 175.900 0.008 0.000 1.136 26 Y CA 0.709 58.812 58.100 0.006 0.000 1.417 26 Y CB 0.996 39.459 38.460 0.005 0.000 1.229 26 Y HN 0.994 nan 8.280 nan 0.000 0.532 27 Q N 3.125 122.654 119.800 -0.450 0.000 2.133 27 Q HA -0.270 4.072 4.340 0.004 0.000 0.208 27 Q C 2.019 177.848 176.000 -0.286 0.000 0.991 27 Q CA 2.544 58.150 55.803 -0.329 0.000 0.867 27 Q CB -0.140 28.415 28.738 -0.305 0.000 0.911 27 Q HN 0.852 nan 8.270 nan 0.000 0.417 28 S N -0.837 114.583 115.700 -0.466 0.000 2.481 28 S HA 0.023 4.495 4.470 0.004 0.000 0.231 28 S C 1.931 176.515 174.600 -0.025 0.000 0.996 28 S CA 0.650 58.739 58.200 -0.184 0.000 0.942 28 S CB -0.210 62.905 63.200 -0.141 0.000 0.768 28 S HN 0.513 nan 8.310 nan 0.000 0.520 29 A N 1.900 124.737 122.820 0.029 0.000 1.972 29 A HA 0.061 4.383 4.320 0.004 0.000 0.219 29 A C 2.067 179.670 177.584 0.031 0.000 1.169 29 A CA 1.314 53.391 52.037 0.067 0.000 0.635 29 A CB -0.621 18.436 19.000 0.095 0.000 0.810 29 A HN 0.536 nan 8.150 nan 0.000 0.446 30 I N 1.041 121.614 120.570 0.005 0.000 2.113 30 I HA -0.253 3.920 4.170 0.004 0.000 0.238 30 I C 2.393 178.521 176.117 0.017 0.000 1.070 30 I CA 1.573 62.877 61.300 0.007 0.000 1.332 30 I CB -1.667 36.332 38.000 -0.001 0.000 1.044 30 I HN 0.594 nan 8.210 nan 0.000 0.402 31 N N 1.565 120.269 118.700 0.008 0.000 2.069 31 N HA -0.235 4.508 4.740 0.004 0.000 0.191 31 N C 1.676 177.215 175.510 0.048 0.000 1.031 31 N CA 1.571 54.633 53.050 0.019 0.000 0.852 31 N CB 0.061 38.541 38.487 -0.011 0.000 1.018 31 N HN 0.413 nan 8.380 nan 0.000 0.423 32 K N 0.447 120.873 120.400 0.042 0.000 2.097 32 K HA -0.058 4.264 4.320 0.004 0.000 0.206 32 K C 2.195 178.845 176.600 0.082 0.000 1.049 32 K CA 1.186 57.515 56.287 0.070 0.000 0.933 32 K CB -0.198 32.337 32.500 0.058 0.000 0.717 32 K HN 0.262 nan 8.250 nan 0.000 0.442 33 A N 1.786 124.638 122.820 0.053 0.000 1.929 33 A HA -0.070 4.252 4.320 0.004 0.000 0.216 33 A C 2.167 179.768 177.584 0.027 0.000 1.176 33 A CA 0.850 52.908 52.037 0.036 0.000 0.628 33 A CB -0.438 18.574 19.000 0.020 0.000 0.816 33 A HN 0.124 nan 8.150 nan 0.000 0.444 34 I N -1.219 119.372 120.570 0.035 0.000 2.072 34 I HA -0.280 3.892 4.170 0.004 0.000 0.235 34 I C 2.595 178.733 176.117 0.035 0.000 1.058 34 I CA 1.760 63.075 61.300 0.026 0.000 1.320 34 I CB -0.642 37.381 38.000 0.038 0.000 1.047 34 I HN 0.535 nan 8.210 nan 0.000 0.397 35 H N 1.427 120.493 119.070 -0.006 0.000 2.466 35 H HA -0.170 4.388 4.556 0.003 0.000 0.297 35 H C 1.772 177.099 175.328 -0.002 0.000 1.113 35 H CA 1.720 57.766 56.048 -0.004 0.000 1.273 35 H CB 0.255 30.017 29.762 -0.001 0.000 1.371 35 H HN 0.390 nan 8.280 nan 0.000 0.528 36 A N -0.151 122.672 122.820 0.006 0.000 2.307 36 A HA 0.285 4.607 4.320 0.004 0.000 0.218 36 A C 1.683 179.234 177.584 -0.055 0.000 1.228 36 A CA 0.696 52.713 52.037 -0.032 0.000 0.857 36 A CB -0.522 18.497 19.000 0.031 0.000 0.897 36 A HN 0.558 nan 8.150 nan 0.000 0.495 37 G N 1.027 109.788 108.800 -0.066 0.000 2.366 37 G HA2 -0.296 3.666 3.960 0.004 0.000 0.299 37 G HA3 -0.296 3.666 3.960 0.004 0.000 0.299 37 G C 0.191 175.069 174.900 -0.037 0.000 1.020 37 G CA 0.406 45.471 45.100 -0.058 0.000 1.026 37 G HN 0.760 nan 8.290 nan 0.000 0.512 38 R N -0.430 120.055 120.500 -0.024 0.000 2.615 38 R HA 0.339 4.681 4.340 0.004 0.000 0.270 38 R C 0.232 176.512 176.300 -0.033 0.000 1.081 38 R CA -0.413 55.680 56.100 -0.011 0.000 1.154 38 R CB 0.858 31.162 30.300 0.007 0.000 1.063 38 R HN 0.217 nan 8.270 nan 0.000 0.519 39 K N 2.331 122.732 120.400 0.000 0.000 2.187 39 K HA 0.262 4.584 4.320 0.004 0.000 0.242 39 K C -0.318 176.309 176.600 0.046 0.000 1.179 39 K CA 0.093 56.385 56.287 0.008 0.000 1.097 39 K CB -0.188 32.377 32.500 0.109 0.000 1.634 39 K HN 0.388 nan 8.250 nan 0.000 0.335 40 I N 2.001 122.502 120.570 -0.115 0.000 2.378 40 I HA 0.365 4.537 4.170 0.004 0.000 0.291 40 I C -0.554 175.418 176.117 -0.243 0.000 0.992 40 I CA -0.809 60.455 61.300 -0.059 0.000 1.154 40 I CB 0.915 38.884 38.000 -0.052 0.000 1.315 40 I HN 0.161 nan 8.210 nan 0.000 0.448 41 F N 6.072 126.007 119.950 -0.025 0.000 2.540 41 F HA 0.549 5.077 4.527 0.003 0.000 0.317 41 F C -0.577 175.154 175.800 -0.115 0.000 1.104 41 F CA -0.737 57.234 58.000 -0.048 0.000 0.913 41 F CB 1.722 40.700 39.000 -0.036 0.000 1.170 41 F HN 0.101 nan 8.300 nan 0.000 0.450 42 L N 1.977 123.203 121.223 0.005 0.000 2.322 42 L HA 0.595 4.938 4.340 0.004 0.000 0.279 42 L C 0.037 176.791 176.870 -0.195 0.000 1.036 42 L CA -0.197 54.537 54.840 -0.177 0.000 0.807 42 L CB 1.844 43.706 42.059 -0.329 0.000 1.226 42 L HN 0.532 nan 8.230 nan 0.000 0.433 43 T N 4.051 118.327 114.554 -0.462 0.000 2.758 43 T HA 0.604 4.957 4.350 0.004 0.000 0.285 43 T C -0.051 174.474 174.700 -0.291 0.000 0.981 43 T CA -0.166 61.662 62.100 -0.452 0.000 0.965 43 T CB 0.475 68.812 68.868 -0.885 0.000 0.927 43 T HN 0.252 nan 8.240 nan 0.000 0.448 44 I N 4.461 124.973 120.570 -0.096 0.000 2.328 44 I HA 0.269 4.442 4.170 0.004 0.000 0.287 44 I C 0.589 176.714 176.117 0.013 0.000 1.012 44 I CA -0.859 60.433 61.300 -0.013 0.000 1.195 44 I CB 0.678 38.718 38.000 0.068 0.000 1.350 44 I HN 0.523 nan 8.210 nan 0.000 0.464 45 N N 4.156 122.875 118.700 0.032 0.000 2.354 45 N HA 0.152 4.894 4.740 0.004 0.000 0.246 45 N C 1.054 176.590 175.510 0.042 0.000 1.285 45 N CA -0.105 52.977 53.050 0.053 0.000 0.925 45 N CB 1.137 39.672 38.487 0.081 0.000 1.174 45 N HN 0.677 nan 8.380 nan 0.000 0.478 46 A N 0.676 123.520 122.820 0.040 0.000 1.969 46 A HA -0.177 4.146 4.320 0.004 0.000 0.218 46 A C 1.402 179.003 177.584 0.029 0.000 1.169 46 A CA 1.571 53.628 52.037 0.033 0.000 0.635 46 A CB -0.376 18.642 19.000 0.030 0.000 0.810 46 A HN 0.805 nan 8.150 nan 0.000 0.445 47 D N -1.712 118.706 120.400 0.030 0.000 2.378 47 D HA 0.188 4.830 4.640 0.004 0.000 0.227 47 D C 1.211 177.524 176.300 0.023 0.000 1.012 47 D CA 1.152 55.167 54.000 0.024 0.000 0.905 47 D CB -0.567 40.247 40.800 0.024 0.000 0.895 47 D HN 0.815 nan 8.370 nan 0.000 0.532 48 G N 0.210 109.026 108.800 0.026 0.000 2.194 48 G HA2 -0.281 3.681 3.960 0.004 0.000 0.236 48 G HA3 -0.281 3.681 3.960 0.004 0.000 0.236 48 G C 0.381 175.291 174.900 0.016 0.000 0.987 48 G CA 0.386 45.498 45.100 0.019 0.000 0.635 48 G HN 0.849 nan 8.290 nan 0.000 0.520 49 S N -0.502 115.215 115.700 0.028 0.000 2.579 49 S HA 0.655 5.127 4.470 0.004 0.000 0.275 49 S C 0.115 174.739 174.600 0.039 0.000 1.345 49 S CA 0.189 58.410 58.200 0.036 0.000 1.031 49 S CB 2.206 65.437 63.200 0.052 0.000 0.892 49 S HN 1.152 nan 8.310 nan 0.000 0.529 50 V N 3.688 123.618 119.914 0.027 0.000 2.735 50 V HA 0.669 4.791 4.120 0.004 0.000 0.310 50 V C -1.002 175.125 176.094 0.055 0.000 1.061 50 V CA -0.797 61.489 62.300 -0.024 0.000 0.913 50 V CB 1.521 33.282 31.823 -0.104 0.000 1.005 50 V HN 0.998 nan 8.190 nan 0.000 0.428 51 Y N 2.179 122.442 120.300 -0.062 0.000 2.553 51 Y HA 0.951 5.503 4.550 0.004 0.000 0.347 51 Y C -0.409 175.461 175.900 -0.051 0.000 1.019 51 Y CA -1.148 56.922 58.100 -0.051 0.000 1.032 51 Y CB 1.735 40.179 38.460 -0.026 0.000 1.284 51 Y HN 0.738 nan 8.280 nan 0.000 0.466 52 A N 1.913 124.812 122.820 0.130 0.000 2.356 52 A HA 0.880 5.202 4.320 0.004 0.000 0.323 52 A C -1.274 176.413 177.584 0.172 0.000 1.119 52 A CA -0.884 51.180 52.037 0.046 0.000 0.790 52 A CB 1.472 20.464 19.000 -0.013 0.000 1.273 52 A HN 0.850 nan 8.150 nan 0.000 0.452 53 E N 0.377 120.664 120.200 0.146 0.000 2.366 53 E HA 0.404 4.757 4.350 0.004 0.000 0.278 53 E C -1.373 175.324 176.600 0.162 0.000 0.923 53 E CA -0.679 55.819 56.400 0.162 0.000 0.761 53 E CB 2.364 32.178 29.700 0.191 0.000 1.231 53 E HN 0.687 nan 8.360 nan 0.000 0.443 54 E N 1.703 121.981 120.200 0.131 0.000 2.191 54 E HA 0.451 4.803 4.350 0.004 0.000 0.278 54 E C -1.346 175.340 176.600 0.144 0.000 0.972 54 E CA -0.748 55.734 56.400 0.137 0.000 0.804 54 E CB 1.459 31.214 29.700 0.091 0.000 1.110 54 E HN 0.218 nan 8.360 nan 0.000 0.394 55 V N 5.141 125.169 119.914 0.190 0.000 2.531 55 V HA 0.415 4.538 4.120 0.004 0.000 0.301 55 V C -0.598 175.582 176.094 0.144 0.000 1.034 55 V CA -0.854 61.538 62.300 0.153 0.000 0.865 55 V CB 1.671 33.576 31.823 0.137 0.000 0.995 55 V HN 0.619 nan 8.190 nan 0.000 0.424 56 K N 3.797 124.265 120.400 0.114 0.000 2.426 56 K HA 0.694 5.016 4.320 0.004 0.000 0.251 56 K C -2.918 173.759 176.600 0.128 0.000 0.941 56 K CA -1.812 54.544 56.287 0.114 0.000 0.808 56 K CB 1.911 34.476 32.500 0.109 0.000 1.265 56 K HN 0.386 nan 8.250 nan 0.000 0.432 57 P HA 0.091 nan 4.420 nan 0.000 0.269 57 P C -1.328 176.086 177.300 0.189 0.000 1.209 57 P CA -0.135 63.040 63.100 0.125 0.000 0.776 57 P CB 0.366 32.106 31.700 0.068 0.000 0.876 58 W N 3.982 125.286 121.300 0.008 0.000 2.647 58 W HA 0.435 5.097 4.660 0.004 0.000 0.328 58 W C -2.313 174.208 176.519 0.004 0.000 1.018 58 W CA -1.283 56.066 57.345 0.006 0.000 1.245 58 W CB 1.095 30.558 29.460 0.005 0.000 1.356 58 W HN 0.348 nan 8.180 nan 0.000 0.443 59 P HA 0.513 nan 4.420 nan 0.000 0.286 59 P C -0.827 176.279 177.300 -0.324 0.000 1.292 59 P CA -0.664 61.910 63.100 -0.877 0.000 0.842 59 P CB 1.043 32.040 31.700 -1.171 0.000 1.207 60 S N 0.446 115.995 115.700 -0.252 0.000 2.549 60 S HA 0.187 4.659 4.470 0.004 0.000 0.286 60 S C 0.530 175.073 174.600 -0.096 0.000 1.314 60 S CA -0.206 57.935 58.200 -0.098 0.000 1.062 60 S CB -0.912 62.258 63.200 -0.050 0.000 0.865 60 S HN 0.878 nan 8.310 nan 0.000 0.498 61 N N 0.000 118.669 118.700 -0.051 0.000 1.763 61 N HA 0.000 4.742 4.740 0.004 0.000 0.220 61 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 61 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667