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 1avo_1_E DATA FIRST_RESID 4 DATA SEQUENCE LRVQPEAQAK VDVFREDLCT KTENLLGSYF PKKISELDAF LKEPALNEAN DATA SEQUENCE LSNLKAPLDI 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.001 0.000 1.165 4 L CA 0.000 54.841 54.840 0.001 0.000 0.813 4 L CB 0.000 42.060 42.059 0.002 0.000 0.961 5 R N 3.884 124.385 120.500 0.001 0.000 2.230 5 R HA 0.685 5.025 4.340 -0.000 0.000 0.337 5 R C -1.156 175.145 176.300 0.001 0.000 1.063 5 R CA -0.618 55.483 56.100 0.001 0.000 0.935 5 R CB 1.266 31.567 30.300 0.000 0.000 1.121 5 R HN 0.371 nan 8.270 nan 0.000 0.486 6 V N 4.574 124.489 119.914 0.002 0.000 2.311 6 V HA 0.109 4.229 4.120 -0.000 0.000 0.275 6 V C 0.346 176.442 176.094 0.003 0.000 1.022 6 V CA -0.961 61.340 62.300 0.002 0.000 0.830 6 V CB 1.222 33.047 31.823 0.004 0.000 1.012 6 V HN 0.634 nan 8.190 nan 0.000 0.452 7 Q N 6.737 126.538 119.800 0.002 0.000 2.414 7 Q HA 0.051 4.391 4.340 -0.000 0.000 0.288 7 Q C -1.286 174.716 176.000 0.003 0.000 1.086 7 Q CA -1.032 54.772 55.803 0.002 0.000 0.943 7 Q CB 0.433 29.171 28.738 0.001 0.000 1.282 7 Q HN 0.429 nan 8.270 nan 0.000 0.438 8 P HA -0.186 nan 4.420 nan 0.000 0.225 8 P C 0.829 178.133 177.300 0.006 0.000 1.148 8 P CA 1.362 64.465 63.100 0.005 0.000 0.779 8 P CB 0.277 31.979 31.700 0.004 0.000 0.780 9 E N 0.129 120.332 120.200 0.005 0.000 2.250 9 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 9 E C 1.895 178.499 176.600 0.006 0.000 0.986 9 E CA 0.794 57.197 56.400 0.005 0.000 0.849 9 E CB -0.804 28.898 29.700 0.003 0.000 0.797 9 E HN 0.125 nan 8.360 nan 0.000 0.482 10 A N 1.412 124.235 122.820 0.004 0.000 1.898 10 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 10 A C 2.258 179.848 177.584 0.009 0.000 1.183 10 A CA 1.438 53.477 52.037 0.003 0.000 0.622 10 A CB -0.409 18.591 19.000 -0.000 0.000 0.824 10 A HN 0.214 nan 8.150 nan 0.000 0.444 11 Q N 0.320 120.127 119.800 0.011 0.000 2.124 11 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 11 Q C 1.947 177.961 176.000 0.023 0.000 0.977 11 Q CA 2.108 57.921 55.803 0.016 0.000 0.850 11 Q CB -0.644 28.102 28.738 0.013 0.000 0.901 11 Q HN 0.540 nan 8.270 nan 0.000 0.429 12 A N 0.386 123.217 122.820 0.019 0.000 1.902 12 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 12 A C 2.010 179.613 177.584 0.032 0.000 1.181 12 A CA 1.770 53.820 52.037 0.022 0.000 0.623 12 A CB -0.476 18.534 19.000 0.016 0.000 0.818 12 A HN 0.416 nan 8.150 nan 0.000 0.443 13 K N -0.513 119.904 120.400 0.029 0.000 2.074 13 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 13 K C 1.838 178.479 176.600 0.069 0.000 1.048 13 K CA 1.632 57.940 56.287 0.035 0.000 0.926 13 K CB -0.382 32.125 32.500 0.012 0.000 0.713 13 K HN 0.316 nan 8.250 nan 0.000 0.444 14 V N 1.656 121.610 119.914 0.066 0.000 2.307 14 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 14 V C 1.604 177.780 176.094 0.136 0.000 1.045 14 V CA 1.889 64.256 62.300 0.111 0.000 1.024 14 V CB -0.443 31.424 31.823 0.074 0.000 0.651 14 V HN 0.293 nan 8.190 nan 0.000 0.449 15 D N 0.180 120.626 120.400 0.077 0.000 2.133 15 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 15 D C 2.156 178.485 176.300 0.048 0.000 0.997 15 D CA 1.327 55.357 54.000 0.051 0.000 0.840 15 D CB -0.356 40.461 40.800 0.029 0.000 0.947 15 D HN 0.308 nan 8.370 nan 0.000 0.452 16 V N 0.786 120.740 119.914 0.066 0.000 2.295 16 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 16 V C 2.160 178.305 176.094 0.085 0.000 1.049 16 V CA 1.366 63.702 62.300 0.060 0.000 1.024 16 V CB -0.577 31.285 31.823 0.065 0.000 0.648 16 V HN 0.108 nan 8.190 nan 0.000 0.447 17 F N 1.263 121.207 119.950 -0.010 0.000 2.134 17 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 17 F C 2.541 178.333 175.800 -0.013 0.000 1.097 17 F CA 1.963 59.957 58.000 -0.011 0.000 1.264 17 F CB -0.398 38.596 39.000 -0.009 0.000 1.001 17 F HN -0.073 nan 8.300 nan 0.000 0.479 18 R N 0.162 120.594 120.500 -0.114 0.000 2.120 18 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 18 R C 2.178 178.359 176.300 -0.198 0.000 1.123 18 R CA 1.765 57.738 56.100 -0.211 0.000 0.975 18 R CB -0.178 30.102 30.300 -0.033 0.000 0.866 18 R HN 0.458 nan 8.270 nan 0.000 0.446 19 E N -0.167 119.959 120.200 -0.124 0.000 2.051 19 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 19 E C 1.453 177.976 176.600 -0.129 0.000 0.979 19 E CA 1.065 57.406 56.400 -0.099 0.000 0.803 19 E CB 0.021 29.689 29.700 -0.054 0.000 0.761 19 E HN 0.285 nan 8.360 nan 0.000 0.451 20 D N 0.961 121.276 120.400 -0.141 0.000 2.133 20 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 20 D C 1.909 178.090 176.300 -0.199 0.000 0.997 20 D CA 0.751 54.668 54.000 -0.138 0.000 0.840 20 D CB -0.226 40.511 40.800 -0.105 0.000 0.947 20 D HN 0.034 nan 8.370 nan 0.000 0.452 21 L N 0.355 121.379 121.223 -0.332 0.000 2.056 21 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 21 L C 2.466 179.207 176.870 -0.216 0.000 1.078 21 L CA 1.316 55.956 54.840 -0.335 0.000 0.749 21 L CB -0.609 41.133 42.059 -0.529 0.000 0.901 21 L HN 0.180 nan 8.230 nan 0.000 0.433 22 C N -1.322 117.868 119.300 -0.184 0.000 2.429 22 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 22 C C 2.757 177.678 174.990 -0.115 0.000 1.262 22 C CA 1.552 60.492 59.018 -0.130 0.000 1.733 22 C CB -0.943 26.735 27.740 -0.104 0.000 2.010 22 C HN 0.629 nan 8.230 nan 0.000 0.483 23 T N 0.595 115.084 114.554 -0.109 0.000 2.674 23 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 23 T C 1.857 176.494 174.700 -0.105 0.000 1.039 23 T CA 1.747 63.792 62.100 -0.092 0.000 1.150 23 T CB -0.277 68.544 68.868 -0.078 0.000 0.864 23 T HN 0.618 nan 8.240 nan 0.000 0.427 24 K N 0.376 120.703 120.400 -0.122 0.000 2.113 24 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 24 K C 2.481 178.982 176.600 -0.164 0.000 1.047 24 K CA 1.581 57.786 56.287 -0.136 0.000 0.928 24 K CB -0.298 32.118 32.500 -0.140 0.000 0.716 24 K HN 0.258 nan 8.250 nan 0.000 0.446 25 T N 1.048 115.505 114.554 -0.161 0.000 2.904 25 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 25 T C 1.442 176.035 174.700 -0.178 0.000 1.059 25 T CA 1.137 63.129 62.100 -0.180 0.000 1.137 25 T CB -0.064 68.716 68.868 -0.146 0.000 0.879 25 T HN 0.329 nan 8.240 nan 0.000 0.467 26 E N 1.316 121.436 120.200 -0.133 0.000 2.106 26 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 26 E C 2.129 178.658 176.600 -0.118 0.000 0.984 26 E CA 0.799 57.133 56.400 -0.110 0.000 0.806 26 E CB -0.074 29.579 29.700 -0.079 0.000 0.750 26 E HN 0.354 nan 8.360 nan 0.000 0.458 27 N N 0.629 119.258 118.700 -0.119 0.000 2.216 27 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 27 N C 1.705 177.137 175.510 -0.129 0.000 1.017 27 N CA 0.617 53.611 53.050 -0.095 0.000 0.861 27 N CB -0.215 38.229 38.487 -0.072 0.000 0.986 27 N HN 0.053 nan 8.380 nan 0.000 0.428 28 L N 1.304 122.373 121.223 -0.257 0.000 1.970 28 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 28 L C 2.216 178.736 176.870 -0.583 0.000 1.071 28 L CA 1.341 55.894 54.840 -0.479 0.000 0.751 28 L CB -1.005 40.634 42.059 -0.700 0.000 0.889 28 L HN 0.118 nan 8.230 nan 0.000 0.432 29 L N -1.483 119.448 121.223 -0.486 0.000 1.994 29 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 29 L C 2.384 179.186 176.870 -0.113 0.000 1.071 29 L CA 1.450 56.109 54.840 -0.302 0.000 0.745 29 L CB -1.354 40.593 42.059 -0.187 0.000 0.892 29 L HN 0.407 nan 8.230 nan 0.000 0.431 30 G N -1.787 106.959 108.800 -0.089 0.000 2.598 30 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 30 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 30 G C 1.554 176.454 174.900 0.001 0.000 1.131 30 G CA 1.082 46.163 45.100 -0.031 0.000 0.785 30 G HN 0.457 nan 8.290 nan 0.000 0.539 31 S N -2.434 113.276 115.700 0.016 0.000 3.640 31 S HA 0.050 4.520 4.470 -0.000 0.000 0.246 31 S C 1.649 176.325 174.600 0.126 0.000 1.133 31 S CA 0.456 58.692 58.200 0.060 0.000 0.882 31 S CB -0.656 62.574 63.200 0.050 0.000 1.015 31 S HN 0.136 nan 8.310 nan 0.000 0.469 32 Y N 1.768 122.080 120.300 0.021 0.000 2.128 32 Y HA -0.002 4.548 4.550 -0.000 0.000 0.284 32 Y C 1.889 177.952 175.900 0.273 0.000 1.154 32 Y CA 2.413 60.578 58.100 0.108 0.000 1.149 32 Y CB -0.365 38.146 38.460 0.085 0.000 0.976 32 Y HN 0.366 nan 8.280 nan 0.000 0.505 33 F N -0.007 120.080 119.950 0.228 0.000 2.102 33 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 33 F C -0.391 175.425 175.800 0.026 0.000 1.105 33 F CA 0.840 58.915 58.000 0.124 0.000 1.239 33 F CB -2.501 36.567 39.000 0.113 0.000 0.991 33 F HN 0.104 nan 8.300 nan 0.000 0.474 34 P HA -0.172 nan 4.420 nan 0.000 0.218 34 P C 1.714 179.040 177.300 0.043 0.000 1.149 34 P CA 1.735 64.898 63.100 0.105 0.000 0.817 34 P CB -0.120 31.628 31.700 0.081 0.000 0.785 35 K N 0.353 120.764 120.400 0.018 0.000 2.001 35 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 35 K C 1.842 178.390 176.600 -0.087 0.000 1.048 35 K CA 1.320 57.577 56.287 -0.050 0.000 0.932 35 K CB -0.261 32.181 32.500 -0.098 0.000 0.715 35 K HN -0.151 nan 8.250 nan 0.000 0.437 36 K N 0.989 121.304 120.400 -0.142 0.000 2.103 36 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 36 K C 2.178 178.743 176.600 -0.059 0.000 1.048 36 K CA 1.192 57.396 56.287 -0.139 0.000 0.930 36 K CB -0.343 32.054 32.500 -0.170 0.000 0.716 36 K HN 0.322 nan 8.250 nan 0.000 0.444 37 I N 0.826 121.377 120.570 -0.031 0.000 2.286 37 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 37 I C 2.153 178.266 176.117 -0.007 0.000 1.115 37 I CA 1.039 62.329 61.300 -0.017 0.000 1.392 37 I CB -0.101 37.900 38.000 0.002 0.000 1.065 37 I HN 0.022 nan 8.210 nan 0.000 0.418 38 S N 0.011 115.706 115.700 -0.007 0.000 2.377 38 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 38 S C 1.813 176.415 174.600 0.003 0.000 1.030 38 S CA 0.949 59.148 58.200 -0.002 0.000 0.970 38 S CB -0.148 63.050 63.200 -0.004 0.000 0.830 38 S HN 0.448 nan 8.310 nan 0.000 0.473 39 E N 1.275 121.469 120.200 -0.011 0.000 2.031 39 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 39 E C 2.023 178.654 176.600 0.053 0.000 0.994 39 E CA 1.098 57.497 56.400 -0.003 0.000 0.800 39 E CB -0.380 29.296 29.700 -0.040 0.000 0.752 39 E HN 0.389 nan 8.360 nan 0.000 0.447 40 L N 1.102 122.361 121.223 0.059 0.000 2.083 40 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 40 L C 2.338 179.267 176.870 0.099 0.000 1.083 40 L CA 0.966 55.880 54.840 0.124 0.000 0.752 40 L CB -0.343 41.757 42.059 0.069 0.000 0.899 40 L HN 0.088 nan 8.230 nan 0.000 0.433 41 D N 0.134 120.562 120.400 0.047 0.000 2.178 41 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 41 D C 2.119 178.446 176.300 0.046 0.000 0.980 41 D CA 1.319 55.336 54.000 0.028 0.000 0.842 41 D CB 0.218 41.026 40.800 0.013 0.000 0.948 41 D HN 0.283 nan 8.370 nan 0.000 0.472 42 A N -0.154 122.707 122.820 0.069 0.000 1.897 42 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 42 A C 2.082 179.758 177.584 0.153 0.000 1.181 42 A CA 0.696 52.781 52.037 0.079 0.000 0.620 42 A CB -0.973 18.062 19.000 0.058 0.000 0.821 42 A HN 0.315 nan 8.150 nan 0.000 0.443 43 F N 1.035 120.974 119.950 -0.018 0.000 2.120 43 F HA -0.165 4.362 4.527 0.000 0.000 0.300 43 F C 1.858 177.650 175.800 -0.013 0.000 1.095 43 F CA 1.352 59.343 58.000 -0.016 0.000 1.249 43 F CB -0.801 38.188 39.000 -0.018 0.000 0.995 43 F HN 0.154 nan 8.300 nan 0.000 0.480 44 L N -0.039 121.188 121.223 0.007 0.000 2.056 44 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 44 L C 2.254 179.096 176.870 -0.046 0.000 1.078 44 L CA 1.447 56.213 54.840 -0.124 0.000 0.749 44 L CB -0.593 41.407 42.059 -0.097 0.000 0.901 44 L HN 0.001 nan 8.230 nan 0.000 0.433 45 K N -0.136 120.271 120.400 0.010 0.000 2.555 45 K HA -0.029 4.291 4.320 -0.000 0.000 0.193 45 K C 0.512 177.131 176.600 0.032 0.000 1.032 45 K CA 0.119 56.415 56.287 0.014 0.000 1.004 45 K CB -0.003 32.507 32.500 0.018 0.000 0.804 45 K HN 0.319 nan 8.250 nan 0.000 0.496 46 E N 0.764 121.004 120.200 0.067 0.000 2.373 46 E HA 0.022 4.372 4.350 -0.000 0.000 0.263 46 E C -1.945 174.691 176.600 0.059 0.000 1.073 46 E CA -2.240 54.215 56.400 0.091 0.000 0.894 46 E CB 1.044 30.862 29.700 0.196 0.000 1.008 46 E HN -0.185 nan 8.360 nan 0.000 0.420 47 P HA -0.186 nan 4.420 nan 0.000 0.216 47 P C 0.639 177.961 177.300 0.037 0.000 1.150 47 P CA 1.575 64.695 63.100 0.034 0.000 0.837 47 P CB 0.169 31.887 31.700 0.031 0.000 0.786 48 A N -0.394 122.467 122.820 0.070 0.000 1.908 48 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 48 A C 1.883 179.489 177.584 0.037 0.000 1.181 48 A CA 1.458 53.542 52.037 0.078 0.000 0.627 48 A CB -1.590 17.504 19.000 0.157 0.000 0.818 48 A HN 0.161 nan 8.150 nan 0.000 0.445 49 L N -0.141 121.085 121.223 0.005 0.000 2.688 49 L HA 0.162 4.502 4.340 -0.000 0.000 0.234 49 L C -0.499 176.331 176.870 -0.066 0.000 1.192 49 L CA -0.081 54.702 54.840 -0.094 0.000 0.984 49 L CB -0.253 41.648 42.059 -0.264 0.000 1.232 49 L HN 0.294 nan 8.230 nan 0.000 0.465 50 N N 1.152 119.836 118.700 -0.027 0.000 2.710 50 N HA 0.226 4.966 4.740 -0.000 0.000 0.244 50 N C -0.929 174.574 175.510 -0.011 0.000 1.321 50 N CA -0.087 52.950 53.050 -0.022 0.000 0.758 50 N CB 1.302 39.780 38.487 -0.014 0.000 1.284 50 N HN 0.192 nan 8.380 nan 0.000 0.530 51 E N 0.569 120.761 120.200 -0.014 0.000 2.191 51 E HA 0.454 4.804 4.350 -0.000 0.000 0.263 51 E C 0.353 176.947 176.600 -0.010 0.000 0.881 51 E CA -0.521 55.874 56.400 -0.007 0.000 0.757 51 E CB 2.077 31.775 29.700 -0.004 0.000 1.147 51 E HN 0.430 nan 8.360 nan 0.000 0.414 52 A N 4.020 126.836 122.820 -0.007 0.000 1.872 52 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 52 A C 0.950 178.530 177.584 -0.006 0.000 1.187 52 A CA 0.857 52.890 52.037 -0.007 0.000 0.614 52 A CB 0.036 19.033 19.000 -0.005 0.000 0.826 52 A HN 0.464 nan 8.150 nan 0.000 0.442 53 N N 0.896 119.593 118.700 -0.004 0.000 2.437 53 N HA 0.334 5.074 4.740 -0.000 0.000 0.243 53 N C 0.285 175.793 175.510 -0.004 0.000 1.041 53 N CA -0.045 53.003 53.050 -0.004 0.000 0.940 53 N CB 1.326 39.812 38.487 -0.002 0.000 1.133 53 N HN 0.300 nan 8.380 nan 0.000 0.506 54 L N 0.617 121.837 121.223 -0.005 0.000 2.554 54 L HA 0.038 4.378 4.340 -0.000 0.000 0.226 54 L C 1.253 178.122 176.870 -0.003 0.000 1.137 54 L CA 0.540 55.377 54.840 -0.005 0.000 0.863 54 L CB 0.095 42.150 42.059 -0.007 0.000 0.985 54 L HN 0.327 nan 8.230 nan 0.000 0.451 55 S N -0.103 115.596 115.700 -0.002 0.000 2.710 55 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 55 S C 1.291 175.891 174.600 0.000 0.000 0.948 55 S CA -0.005 58.195 58.200 -0.001 0.000 0.949 55 S CB -0.137 63.062 63.200 -0.001 0.000 0.778 55 S HN 0.417 nan 8.310 nan 0.000 0.498 56 N N 0.881 119.581 118.700 0.000 0.000 2.368 56 N HA 0.155 4.895 4.740 -0.000 0.000 0.178 56 N C 1.278 176.790 175.510 0.003 0.000 1.076 56 N CA 0.181 53.232 53.050 0.002 0.000 0.889 56 N CB 0.013 38.502 38.487 0.002 0.000 1.040 56 N HN 0.299 nan 8.380 nan 0.000 0.463 57 L N 1.588 122.812 121.223 0.002 0.000 2.313 57 L HA 0.115 4.455 4.340 -0.000 0.000 0.214 57 L C 0.704 177.576 176.870 0.003 0.000 1.119 57 L CA 0.778 55.620 54.840 0.003 0.000 0.809 57 L CB -0.195 41.865 42.059 0.001 0.000 0.933 57 L HN -0.127 nan 8.230 nan 0.000 0.449 58 K N 1.226 121.627 120.400 0.002 0.000 2.473 58 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 58 K C -0.283 176.319 176.600 0.003 0.000 1.052 58 K CA 0.447 56.735 56.287 0.002 0.000 1.114 58 K CB 0.199 32.699 32.500 0.001 0.000 0.869 58 K HN 0.337 nan 8.250 nan 0.000 0.481 59 A N 6.038 128.860 122.820 0.003 0.000 2.312 59 A HA 0.490 4.810 4.320 -0.000 0.000 0.326 59 A C -2.155 175.430 177.584 0.003 0.000 1.172 59 A CA -1.497 50.542 52.037 0.003 0.000 0.821 59 A CB 0.303 19.305 19.000 0.004 0.000 1.166 59 A HN 0.753 nan 8.150 nan 0.000 0.493 60 P HA 0.278 nan 4.420 nan 0.000 0.266 60 P C -1.207 176.094 177.300 0.002 0.000 1.195 60 P CA -0.010 63.091 63.100 0.002 0.000 0.768 60 P CB 0.825 32.526 31.700 0.002 0.000 0.838 61 L N 2.335 123.560 121.223 0.002 0.000 2.514 61 L HA 0.332 4.672 4.340 -0.000 0.000 0.257 61 L C -0.976 175.895 176.870 0.002 0.000 1.101 61 L CA -0.499 54.342 54.840 0.002 0.000 0.911 61 L CB 0.866 42.926 42.059 0.002 0.000 1.162 61 L HN 0.168 nan 8.230 nan 0.000 0.477 62 D N 4.028 124.428 120.400 0.002 0.000 2.336 62 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 62 D C -0.319 175.982 176.300 0.001 0.000 1.213 62 D CA 0.505 54.506 54.000 0.001 0.000 0.870 62 D CB 0.490 41.291 40.800 0.001 0.000 1.076 62 D HN 0.506 nan 8.370 nan 0.000 0.483 63 I N 0.000 120.571 120.570 0.001 0.000 2.984 63 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 63 I CA 0.000 61.301 61.300 0.001 0.000 1.566 63 I CB 0.000 38.001 38.000 0.001 0.000 1.214 63 I HN 0.000 nan 8.210 nan 0.000 0.494