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 2wb1_1_O DATA FIRST_RESID 1 DATA SEQUENCE MMIPIRCFTc GSLIADKWQP FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHIDIISEVI HYTR 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 M N -0.047 119.547 119.600 -0.010 0.000 7.319 2 M HA -0.134 4.346 4.480 0.000 0.000 0.157 2 M C -0.716 175.541 176.300 -0.072 0.000 0.480 2 M CA 0.550 55.810 55.300 -0.067 0.000 1.311 2 M CB -1.063 31.497 32.600 -0.066 0.000 0.421 2 M HN 0.462 nan 8.290 nan 0.000 0.192 3 I N 1.100 121.387 120.570 -0.472 0.000 2.519 3 I HA 0.511 4.681 4.170 0.000 0.000 0.287 3 I C -1.755 174.146 176.117 -0.359 0.000 1.047 3 I CA -1.496 59.322 61.300 -0.804 0.000 1.381 3 I CB -0.106 37.334 38.000 -0.932 0.000 1.417 3 I HN 0.323 nan 8.210 nan 0.000 0.540 4 P HA 0.276 nan 4.420 nan 0.000 0.281 4 P C -0.201 176.934 177.300 -0.274 0.000 1.286 4 P CA -0.305 62.663 63.100 -0.219 0.000 0.772 4 P CB 0.883 32.447 31.700 -0.227 0.000 0.862 5 I N 3.362 123.827 120.570 -0.176 0.000 2.710 5 I HA 0.067 4.237 4.170 0.000 0.000 0.286 5 I C 0.300 176.317 176.117 -0.166 0.000 1.181 5 I CA 0.015 61.225 61.300 -0.148 0.000 1.430 5 I CB -0.002 37.947 38.000 -0.086 0.000 1.367 5 I HN 0.463 nan 8.210 nan 0.000 0.577 6 R N 4.236 124.638 120.500 -0.163 0.000 1.282 6 R HA -0.172 4.168 4.340 0.000 0.000 0.415 6 R C -0.641 175.504 176.300 -0.259 0.000 1.333 6 R CA 0.320 56.326 56.100 -0.156 0.000 1.160 6 R CB -1.340 28.906 30.300 -0.090 0.000 3.395 6 R HN 0.905 nan 8.270 nan 0.000 0.494 7 C N 5.118 124.272 119.300 -0.244 0.000 2.634 7 C HA 0.119 4.579 4.460 0.000 0.000 0.418 7 C C 2.054 176.921 174.990 -0.206 0.000 1.373 7 C CA -0.193 58.639 59.018 -0.310 0.000 1.756 7 C CB -0.691 26.932 27.740 -0.194 0.000 2.589 7 C HN 0.646 nan 8.230 nan 0.000 0.602 8 F N 2.977 122.891 119.950 -0.060 0.000 2.065 8 F HA -0.173 4.354 4.527 0.000 0.000 0.298 8 F C 2.442 178.208 175.800 -0.055 0.000 1.112 8 F CA 2.029 59.998 58.000 -0.052 0.000 1.212 8 F CB -0.902 38.069 39.000 -0.049 0.000 0.975 8 F HN 0.665 nan 8.300 nan 0.000 0.476 9 T N 0.428 115.057 114.554 0.125 0.000 2.520 9 T HA -0.275 4.075 4.350 0.000 0.000 0.258 9 T C 2.111 176.806 174.700 -0.008 0.000 1.125 9 T CA 1.869 63.984 62.100 0.026 0.000 1.206 9 T CB -0.994 67.848 68.868 -0.042 0.000 0.864 9 T HN 0.569 nan 8.240 nan 0.000 0.400 10 c N 0.819 119.393 118.600 -0.043 0.000 2.476 10 c HA 0.538 5.108 4.570 0.000 0.000 0.278 10 c C 2.441 176.512 174.090 -0.032 0.000 1.274 10 c CA 0.327 56.630 56.329 -0.044 0.000 1.713 10 c CB -1.255 41.218 42.510 -0.062 0.000 2.039 10 c HN 0.908 nan 8.230 nan 0.000 0.484 11 G N 0.541 109.316 108.800 -0.042 0.000 2.229 11 G HA2 -0.080 3.880 3.960 0.000 0.000 0.189 11 G HA3 -0.080 3.880 3.960 0.000 0.000 0.189 11 G C 0.202 175.072 174.900 -0.050 0.000 1.000 11 G CA 0.408 45.486 45.100 -0.036 0.000 0.663 11 G HN 1.241 nan 8.290 nan 0.000 0.493 12 S N 0.217 115.880 115.700 -0.061 0.000 2.593 12 S HA 0.677 5.147 4.470 0.000 0.000 0.269 12 S C 0.333 174.887 174.600 -0.077 0.000 1.334 12 S CA -0.479 57.686 58.200 -0.059 0.000 1.015 12 S CB 1.594 64.761 63.200 -0.055 0.000 0.912 12 S HN 0.655 nan 8.310 nan 0.000 0.541 13 L N 2.267 123.452 121.223 -0.063 0.000 2.418 13 L HA 0.223 4.563 4.340 0.000 0.000 0.274 13 L C 0.898 177.719 176.870 -0.081 0.000 1.135 13 L CA 0.164 54.963 54.840 -0.069 0.000 0.870 13 L CB 0.357 42.389 42.059 -0.046 0.000 1.154 13 L HN 0.734 nan 8.230 nan 0.000 0.462 14 I N 2.052 122.554 120.570 -0.113 0.000 3.718 14 I HA 0.085 4.255 4.170 0.000 0.000 0.297 14 I C 2.150 178.205 176.117 -0.103 0.000 1.220 14 I CA 0.896 62.116 61.300 -0.133 0.000 1.381 14 I CB -0.861 37.011 38.000 -0.213 0.000 1.238 14 I HN 0.702 nan 8.210 nan 0.000 0.448 15 A N 1.560 124.317 122.820 -0.105 0.000 1.908 15 A HA -0.233 4.087 4.320 0.000 0.000 0.218 15 A C 1.818 179.412 177.584 0.017 0.000 1.181 15 A CA 2.110 54.104 52.037 -0.071 0.000 0.627 15 A CB -0.822 18.130 19.000 -0.081 0.000 0.818 15 A HN 0.589 nan 8.150 nan 0.000 0.445 16 D N -0.702 119.703 120.400 0.009 0.000 2.392 16 D HA -0.093 4.547 4.640 0.000 0.000 0.228 16 D C 1.018 177.349 176.300 0.051 0.000 1.003 16 D CA 0.919 54.939 54.000 0.033 0.000 0.917 16 D CB -0.177 40.631 40.800 0.013 0.000 0.890 16 D HN 0.484 nan 8.370 nan 0.000 0.532 17 K N -1.245 119.190 120.400 0.060 0.000 2.438 17 K HA 0.110 4.430 4.320 0.000 0.000 0.205 17 K C 0.656 177.344 176.600 0.146 0.000 1.033 17 K CA -0.555 55.774 56.287 0.071 0.000 1.089 17 K CB 0.256 32.772 32.500 0.026 0.000 0.857 17 K HN 0.050 nan 8.250 nan 0.000 0.522 18 W N 2.119 123.411 121.300 -0.014 0.000 2.441 18 W HA -0.091 4.569 4.660 0.000 0.000 0.302 18 W C 1.736 178.326 176.519 0.117 0.000 1.191 18 W CA 1.210 58.578 57.345 0.038 0.000 1.327 18 W CB 0.151 29.594 29.460 -0.029 0.000 1.128 18 W HN -0.026 nan 8.180 nan 0.000 0.522 19 Q N 0.454 120.252 119.800 -0.004 0.000 2.028 19 Q HA -0.237 4.103 4.340 0.000 0.000 0.213 19 Q C -0.036 175.850 176.000 -0.190 0.000 1.017 19 Q CA 2.811 58.503 55.803 -0.185 0.000 0.875 19 Q CB -2.647 26.071 28.738 -0.033 0.000 0.962 19 Q HN 0.309 nan 8.270 nan 0.000 0.413 20 P HA -0.117 nan 4.420 nan 0.000 0.229 20 P C 1.293 178.578 177.300 -0.024 0.000 1.160 20 P CA 0.779 63.854 63.100 -0.042 0.000 0.777 20 P CB -0.213 31.492 31.700 0.009 0.000 0.814 21 F N 2.887 122.747 119.950 -0.150 0.000 1.999 21 F HA -0.143 4.384 4.527 0.000 0.000 0.293 21 F C 2.128 177.822 175.800 -0.176 0.000 1.173 21 F CA 1.463 59.393 58.000 -0.116 0.000 1.162 21 F CB -1.152 37.825 39.000 -0.037 0.000 0.981 21 F HN -0.286 nan 8.300 nan 0.000 0.479 22 I N -0.310 120.075 120.570 -0.309 0.000 2.399 22 I HA -0.242 3.928 4.170 0.000 0.000 0.254 22 I C 1.846 177.756 176.117 -0.345 0.000 1.146 22 I CA 2.050 63.115 61.300 -0.391 0.000 1.412 22 I CB -2.087 35.663 38.000 -0.417 0.000 1.076 22 I HN 0.213 nan 8.210 nan 0.000 0.432 23 T N 0.156 114.522 114.554 -0.315 0.000 2.904 23 T HA -0.000 4.350 4.350 0.000 0.000 0.267 23 T C 1.959 176.547 174.700 -0.187 0.000 1.059 23 T CA 1.243 63.210 62.100 -0.221 0.000 1.137 23 T CB -0.242 68.516 68.868 -0.183 0.000 0.879 23 T HN 0.399 nan 8.240 nan 0.000 0.467 24 R N 0.421 120.794 120.500 -0.212 0.000 2.200 24 R HA 0.118 4.459 4.340 0.000 0.000 0.208 24 R C 2.273 178.442 176.300 -0.218 0.000 1.033 24 R CA 0.384 56.375 56.100 -0.182 0.000 1.000 24 R CB -0.172 30.038 30.300 -0.149 0.000 0.906 24 R HN 0.252 nan 8.270 nan 0.000 0.462 25 V N 1.092 120.809 119.914 -0.327 0.000 2.488 25 V HA -0.106 4.014 4.120 0.000 0.000 0.246 25 V C 0.854 176.838 176.094 -0.184 0.000 1.046 25 V CA 1.100 63.219 62.300 -0.302 0.000 1.053 25 V CB -0.299 31.248 31.823 -0.459 0.000 0.679 25 V HN 0.262 nan 8.190 nan 0.000 0.458 26 N N 0.715 119.311 118.700 -0.174 0.000 2.878 26 N HA 0.333 5.073 4.740 0.000 0.000 0.282 26 N C 0.633 176.087 175.510 -0.094 0.000 1.284 26 N CA 0.833 53.815 53.050 -0.113 0.000 1.053 26 N CB 0.885 39.308 38.487 -0.106 0.000 1.382 26 N HN 0.553 nan 8.380 nan 0.000 0.529 27 A N -1.532 121.233 122.820 -0.092 0.000 1.996 27 A HA 0.511 4.831 4.320 0.000 0.000 0.185 27 A C 1.145 178.694 177.584 -0.058 0.000 1.803 27 A CA 0.550 52.543 52.037 -0.072 0.000 1.335 27 A CB 0.339 19.292 19.000 -0.078 0.000 1.486 27 A HN 0.248 nan 8.150 nan 0.000 0.408 28 G N -0.358 108.403 108.800 -0.064 0.000 2.240 28 G HA2 0.005 3.965 3.960 0.000 0.000 0.181 28 G HA3 0.005 3.965 3.960 0.000 0.000 0.181 28 G C -0.306 174.565 174.900 -0.049 0.000 1.028 28 G CA 0.300 45.371 45.100 -0.049 0.000 0.760 28 G HN 0.552 nan 8.290 nan 0.000 0.508 29 E N 0.333 120.494 120.200 -0.066 0.000 2.235 29 E HA 0.390 4.740 4.350 0.000 0.000 0.265 29 E C -0.394 176.167 176.600 -0.064 0.000 0.940 29 E CA -0.972 55.392 56.400 -0.058 0.000 0.819 29 E CB 0.911 30.573 29.700 -0.062 0.000 1.206 29 E HN 0.067 nan 8.360 nan 0.000 0.409 30 N N 2.882 121.559 118.700 -0.038 0.000 2.447 30 N HA 0.003 4.743 4.740 0.000 0.000 0.263 30 N C -1.726 173.767 175.510 -0.029 0.000 1.226 30 N CA -0.887 52.151 53.050 -0.021 0.000 0.906 30 N CB 1.035 39.523 38.487 0.003 0.000 1.060 30 N HN 0.340 nan 8.380 nan 0.000 0.468 31 P HA 0.006 nan 4.420 nan 0.000 0.237 31 P C 0.995 178.407 177.300 0.186 0.000 1.178 31 P CA 0.546 63.653 63.100 0.012 0.000 0.766 31 P CB 0.184 31.918 31.700 0.057 0.000 0.876 32 G N 0.675 109.544 108.800 0.115 0.000 2.408 32 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 32 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 32 G C 1.708 176.663 174.900 0.091 0.000 1.156 32 G CA 0.294 45.460 45.100 0.110 0.000 0.793 32 G HN 0.207 nan 8.290 nan 0.000 0.535 33 K N 0.139 120.576 120.400 0.063 0.000 2.031 33 K HA 0.013 4.333 4.320 0.000 0.000 0.205 33 K C 2.622 179.260 176.600 0.063 0.000 1.049 33 K CA 0.887 57.203 56.287 0.048 0.000 0.939 33 K CB -0.376 32.139 32.500 0.024 0.000 0.717 33 K HN 0.162 nan 8.250 nan 0.000 0.438 34 V N 2.320 122.275 119.914 0.068 0.000 2.277 34 V HA -0.308 3.812 4.120 0.000 0.000 0.253 34 V C 2.268 178.450 176.094 0.147 0.000 1.067 34 V CA 1.868 64.221 62.300 0.089 0.000 1.047 34 V CB -0.545 31.318 31.823 0.066 0.000 0.649 34 V HN 0.288 nan 8.190 nan 0.000 0.447 35 L N -0.702 120.635 121.223 0.190 0.000 2.156 35 L HA -0.113 4.227 4.340 0.000 0.000 0.208 35 L C 2.359 179.279 176.870 0.082 0.000 1.095 35 L CA 1.241 56.167 54.840 0.144 0.000 0.770 35 L CB -0.715 41.422 42.059 0.130 0.000 0.914 35 L HN 0.316 nan 8.230 nan 0.000 0.439 36 D N 0.231 120.675 120.400 0.073 0.000 2.104 36 D HA -0.242 4.398 4.640 0.000 0.000 0.194 36 D C 1.692 178.017 176.300 0.041 0.000 0.994 36 D CA 1.698 55.728 54.000 0.050 0.000 0.830 36 D CB -0.028 40.798 40.800 0.042 0.000 0.959 36 D HN 0.304 nan 8.370 nan 0.000 0.452 37 D N -0.659 119.768 120.400 0.044 0.000 2.234 37 D HA 0.001 4.641 4.640 0.000 0.000 0.205 37 D C 0.715 177.036 176.300 0.035 0.000 0.962 37 D CA 0.186 54.206 54.000 0.033 0.000 0.855 37 D CB 0.243 41.060 40.800 0.028 0.000 0.951 37 D HN 0.062 nan 8.370 nan 0.000 0.500 38 L N -0.458 120.794 121.223 0.049 0.000 2.466 38 L HA 0.334 4.674 4.340 0.000 0.000 0.257 38 L C 1.600 178.487 176.870 0.029 0.000 1.189 38 L CA -0.183 54.683 54.840 0.043 0.000 0.813 38 L CB 0.885 42.984 42.059 0.066 0.000 1.118 38 L HN -0.014 nan 8.230 nan 0.000 0.471 39 G N 1.207 110.018 108.800 0.018 0.000 3.375 39 G HA2 0.212 4.172 3.960 0.000 0.000 0.247 39 G HA3 0.212 4.172 3.960 0.000 0.000 0.247 39 G C -0.106 174.795 174.900 0.001 0.000 1.343 39 G CA -0.235 44.870 45.100 0.008 0.000 1.368 39 G HN 0.226 nan 8.290 nan 0.000 0.549 40 V N 1.546 121.462 119.914 0.004 0.000 2.368 40 V HA 0.171 4.291 4.120 0.000 0.000 0.266 40 V C 0.804 176.900 176.094 0.004 0.000 1.045 40 V CA -0.660 61.635 62.300 -0.008 0.000 0.899 40 V CB 1.084 32.897 31.823 -0.016 0.000 1.006 40 V HN 0.269 nan 8.190 nan 0.000 0.470 41 K N 4.156 124.554 120.400 -0.003 0.000 2.051 41 K HA 0.221 4.541 4.320 0.000 0.000 0.212 41 K C 0.649 177.267 176.600 0.029 0.000 1.032 41 K CA 0.447 56.740 56.287 0.010 0.000 0.982 41 K CB 0.084 32.584 32.500 -0.000 0.000 1.002 41 K HN 0.433 nan 8.250 nan 0.000 0.452 42 R N 1.075 121.588 120.500 0.020 0.000 2.500 42 R HA 0.078 4.418 4.340 0.000 0.000 0.275 42 R C 1.110 177.436 176.300 0.043 0.000 1.051 42 R CA -0.152 55.984 56.100 0.060 0.000 1.088 42 R CB 0.217 30.532 30.300 0.025 0.000 1.063 42 R HN 0.462 nan 8.270 nan 0.000 0.511 43 Y N 0.001 120.300 120.300 -0.001 0.000 2.797 43 Y HA -0.178 4.372 4.550 0.000 0.000 0.307 43 Y C 1.306 177.206 175.900 -0.000 0.000 1.168 43 Y CA 0.155 58.256 58.100 0.001 0.000 1.388 43 Y CB -0.745 37.719 38.460 0.008 0.000 0.985 43 Y HN 0.568 nan 8.280 nan 0.000 0.545 44 C N -1.978 117.049 119.300 -0.455 0.000 2.564 44 C HA 0.027 4.487 4.460 0.000 0.000 0.281 44 C C 2.351 177.231 174.990 -0.182 0.000 1.314 44 C CA 0.355 59.144 59.018 -0.381 0.000 1.706 44 C CB -1.029 26.495 27.740 -0.361 0.000 2.109 44 C HN 0.650 nan 8.230 nan 0.000 0.502 45 c N 1.008 119.523 118.600 -0.141 0.000 2.539 45 c HA 0.156 4.726 4.570 0.000 0.000 0.271 45 c C 2.762 176.787 174.090 -0.109 0.000 1.412 45 c CA 0.575 56.831 56.329 -0.121 0.000 1.729 45 c CB -2.194 40.257 42.510 -0.099 0.000 1.739 45 c HN 0.744 nan 8.230 nan 0.000 0.570 46 R N 1.637 122.090 120.500 -0.078 0.000 2.064 46 R HA 0.022 4.362 4.340 0.000 0.000 0.221 46 R C 2.576 178.835 176.300 -0.068 0.000 1.136 46 R CA 0.399 56.466 56.100 -0.056 0.000 0.980 46 R CB -0.460 29.854 30.300 0.023 0.000 0.876 46 R HN 0.387 nan 8.270 nan 0.000 0.437 47 R N 0.559 121.043 120.500 -0.027 0.000 2.174 47 R HA -0.213 4.127 4.340 0.000 0.000 0.253 47 R C 1.853 178.130 176.300 -0.038 0.000 1.165 47 R CA 1.907 58.004 56.100 -0.005 0.000 0.984 47 R CB -0.275 30.034 30.300 0.016 0.000 0.873 47 R HN 0.293 nan 8.270 nan 0.000 0.456 48 M N 0.469 120.013 119.600 -0.095 0.000 2.103 48 M HA -0.245 4.235 4.480 0.000 0.000 0.255 48 M C 2.292 178.513 176.300 -0.132 0.000 1.074 48 M CA 1.837 57.051 55.300 -0.142 0.000 1.090 48 M CB -0.754 31.711 32.600 -0.226 0.000 1.325 48 M HN 0.269 nan 8.290 nan 0.000 0.403 49 L N -1.468 119.636 121.223 -0.199 0.000 2.200 49 L HA -0.057 4.283 4.340 0.000 0.000 0.200 49 L C 2.351 179.163 176.870 -0.098 0.000 1.072 49 L CA 0.156 54.855 54.840 -0.234 0.000 0.787 49 L CB -0.693 41.002 42.059 -0.608 0.000 0.957 49 L HN 0.167 nan 8.230 nan 0.000 0.459 50 L N 0.258 121.401 121.223 -0.133 0.000 2.123 50 L HA -0.282 4.058 4.340 0.000 0.000 0.217 50 L C 2.144 179.107 176.870 0.156 0.000 1.081 50 L CA 1.874 56.777 54.840 0.105 0.000 0.772 50 L CB -0.524 41.587 42.059 0.087 0.000 0.890 50 L HN 0.470 nan 8.230 nan 0.000 0.437 51 S N -3.727 112.039 115.700 0.111 0.000 2.578 51 S HA 0.075 4.545 4.470 0.000 0.000 0.231 51 S C 0.561 175.231 174.600 0.116 0.000 0.994 51 S CA -0.627 57.637 58.200 0.106 0.000 0.956 51 S CB -0.256 62.992 63.200 0.081 0.000 0.870 51 S HN 0.365 nan 8.310 nan 0.000 0.494 52 H N 0.515 119.605 119.070 0.034 0.000 2.603 52 H HA 0.454 5.010 4.556 0.000 0.000 0.370 52 H C 0.295 175.646 175.328 0.038 0.000 1.225 52 H CA 0.287 56.327 56.048 -0.013 0.000 1.410 52 H CB 0.824 30.515 29.762 -0.117 0.000 1.495 52 H HN 0.253 nan 8.280 nan 0.000 0.602 53 I N -0.138 119.985 120.570 -0.745 0.000 4.547 53 I HA -0.037 4.133 4.170 0.000 0.000 0.303 53 I C -0.362 175.537 176.117 -0.363 0.000 1.188 53 I CA 0.124 61.208 61.300 -0.360 0.000 1.320 53 I CB 0.630 38.495 38.000 -0.225 0.000 1.495 53 I HN 0.677 nan 8.210 nan 0.000 0.462 54 D N 1.542 121.532 120.400 -0.683 0.000 3.026 54 D HA -0.144 4.496 4.640 0.000 0.000 0.248 54 D C 0.658 176.893 176.300 -0.109 0.000 1.100 54 D CA 0.460 54.274 54.000 -0.308 0.000 0.855 54 D CB -0.569 40.129 40.800 -0.170 0.000 1.011 54 D HN 0.538 nan 8.370 nan 0.000 0.423 55 I N -1.205 119.298 120.570 -0.111 0.000 3.550 55 I HA 0.114 4.284 4.170 0.000 0.000 0.295 55 I C 1.972 178.078 176.117 -0.019 0.000 1.291 55 I CA -0.113 61.158 61.300 -0.048 0.000 1.298 55 I CB -0.188 37.777 38.000 -0.059 0.000 1.026 55 I HN 0.307 nan 8.210 nan 0.000 0.491 56 I N 1.442 122.006 120.570 -0.011 0.000 3.111 56 I HA -0.180 3.990 4.170 0.000 0.000 0.272 56 I C 2.326 178.469 176.117 0.043 0.000 1.268 56 I CA 1.040 62.344 61.300 0.008 0.000 1.467 56 I CB 0.206 38.209 38.000 0.005 0.000 1.087 56 I HN 0.459 nan 8.210 nan 0.000 0.467 57 S N -1.258 114.489 115.700 0.078 0.000 2.501 57 S HA 0.052 4.523 4.470 0.000 0.000 0.220 57 S C 1.567 176.266 174.600 0.164 0.000 0.997 57 S CA 0.124 58.404 58.200 0.134 0.000 0.919 57 S CB -0.154 63.142 63.200 0.160 0.000 0.778 57 S HN 0.509 nan 8.310 nan 0.000 0.523 58 E N 0.648 120.901 120.200 0.089 0.000 2.340 58 E HA 0.122 4.472 4.350 0.000 0.000 0.194 58 E C 1.123 177.664 176.600 -0.097 0.000 0.996 58 E CA 0.432 56.881 56.400 0.082 0.000 0.869 58 E CB 0.313 30.059 29.700 0.077 0.000 0.835 58 E HN 0.408 nan 8.360 nan 0.000 0.493 59 V N 0.581 120.438 119.914 -0.094 0.000 3.644 59 V HA -0.037 4.083 4.120 0.000 0.000 0.267 59 V C 1.824 177.909 176.094 -0.015 0.000 1.277 59 V CA 0.189 62.443 62.300 -0.077 0.000 1.096 59 V CB 0.264 32.041 31.823 -0.077 0.000 0.828 59 V HN 0.169 nan 8.190 nan 0.000 0.446 60 I N 1.486 122.004 120.570 -0.087 0.000 2.179 60 I HA -0.199 3.971 4.170 0.000 0.000 0.242 60 I C 2.021 178.135 176.117 -0.004 0.000 1.088 60 I CA 1.682 62.979 61.300 -0.006 0.000 1.357 60 I CB -0.354 37.686 38.000 0.066 0.000 1.051 60 I HN 0.569 nan 8.210 nan 0.000 0.409 61 H N -1.217 117.877 119.070 0.041 0.000 3.262 61 H HA 0.078 4.634 4.556 0.000 0.000 0.270 61 H C -0.047 175.024 175.328 -0.428 0.000 1.431 61 H CA 0.244 56.191 56.048 -0.168 0.000 1.237 61 H CB -0.730 28.891 29.762 -0.235 0.000 1.443 61 H HN 0.416 nan 8.280 nan 0.000 0.609 62 Y N 0.156 120.440 120.300 -0.026 0.000 2.965 62 Y HA -0.006 4.544 4.550 0.000 0.000 0.242 62 Y C 1.419 177.315 175.900 -0.007 0.000 1.078 62 Y CA 0.902 58.990 58.100 -0.021 0.000 1.288 62 Y CB 0.521 38.939 38.460 -0.071 0.000 1.459 62 Y HN 0.376 nan 8.280 nan 0.000 0.438 63 T N 0.267 114.904 114.554 0.138 0.000 14.190 63 T HA -0.323 4.027 4.350 0.000 0.000 0.419 63 T C 0.015 174.757 174.700 0.068 0.000 1.441 63 T CA 1.219 63.365 62.100 0.076 0.000 2.331 63 T CB -0.731 68.167 68.868 0.051 0.000 2.757 63 T HN 0.396 nan 8.240 nan 0.000 0.231 64 R N 0.000 120.531 120.500 0.051 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.123 56.100 0.038 0.000 0.921 64 R CB 0.000 30.315 30.300 0.025 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535