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 2z3r_1_F DATA FIRST_RESID 0 DATA SEQUENCE SITcPPPMSV EHADIWVKSY SLYSRERYIc NSGFKRKAGT SSLTEcVLNK DATA SEQUENCE ATNVAHWTTP SLKcIRDPAL VHQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.000 0 S C 0.000 174.560 174.600 -0.067 0.000 0.000 0 S CA 0.000 58.171 58.200 -0.048 0.000 0.000 0 S CB 0.000 63.174 63.200 -0.043 0.000 0.000 1 I N 4.552 125.069 120.570 -0.089 0.000 2.662 1 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 1 I C 0.489 176.524 176.117 -0.136 0.000 1.161 1 I CA 0.789 62.021 61.300 -0.114 0.000 1.415 1 I CB 0.519 38.432 38.000 -0.146 0.000 1.385 1 I HN 0.567 nan 8.210 nan 0.000 0.552 2 T N 2.625 117.111 114.554 -0.115 0.000 2.906 2 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 2 T C -0.376 174.255 174.700 -0.116 0.000 1.075 2 T CA -0.819 61.217 62.100 -0.106 0.000 1.005 2 T CB 1.358 70.205 68.868 -0.036 0.000 1.136 2 T HN 0.467 nan 8.240 nan 0.000 0.498 3 c N 3.672 122.188 118.600 -0.140 0.000 2.534 3 c HA 0.635 5.205 4.570 -0.000 0.000 0.385 3 c C -1.384 172.782 174.090 0.127 0.000 1.264 3 c CA -0.802 55.415 56.329 -0.187 0.000 2.342 3 c CB 0.260 42.302 42.510 -0.781 0.000 2.564 3 c HN 0.804 nan 8.230 nan 0.000 0.603 4 P HA 0.299 nan 4.420 nan 0.000 0.289 4 P C -2.824 174.778 177.300 0.504 0.000 1.299 4 P CA -1.291 61.943 63.100 0.223 0.000 0.766 4 P CB -0.584 31.207 31.700 0.152 0.000 1.226 5 P HA 0.097 nan 4.420 nan 0.000 0.264 5 P C -2.021 175.439 177.300 0.266 0.000 1.183 5 P CA -0.150 63.141 63.100 0.318 0.000 0.763 5 P CB -1.160 30.624 31.700 0.139 0.000 0.807 6 P HA 0.124 nan 4.420 nan 0.000 0.274 6 P C -0.118 177.228 177.300 0.077 0.000 1.237 6 P CA -0.263 62.781 63.100 -0.092 0.000 0.793 6 P CB 0.300 31.610 31.700 -0.650 0.000 0.977 7 M N 0.012 119.709 119.600 0.161 0.000 2.232 7 M HA 0.284 4.764 4.480 -0.000 0.000 0.321 7 M C 0.317 176.699 176.300 0.138 0.000 1.101 7 M CA -0.039 55.337 55.300 0.126 0.000 1.181 7 M CB -0.170 32.494 32.600 0.107 0.000 1.432 7 M HN 0.311 nan 8.290 nan 0.000 0.457 8 S N 1.063 116.800 115.700 0.062 0.000 2.603 8 S HA 0.634 5.103 4.470 -0.000 0.000 0.268 8 S C -0.247 174.290 174.600 -0.105 0.000 1.317 8 S CA -0.972 57.251 58.200 0.037 0.000 1.012 8 S CB 1.280 64.478 63.200 -0.004 0.000 0.926 8 S HN 0.629 nan 8.310 nan 0.000 0.539 9 V N 1.361 121.159 119.914 -0.192 0.000 2.656 9 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 9 V C 0.145 176.081 176.094 -0.263 0.000 1.051 9 V CA -0.855 61.242 62.300 -0.338 0.000 0.893 9 V CB 1.684 33.117 31.823 -0.649 0.000 0.999 9 V HN 1.030 nan 8.190 nan 0.000 0.426 10 E N 3.982 123.994 120.200 -0.313 0.000 2.417 10 E HA 0.036 4.386 4.350 -0.000 0.000 0.261 10 E C 0.073 176.329 176.600 -0.573 0.000 1.000 10 E CA 0.250 56.350 56.400 -0.500 0.000 0.919 10 E CB 0.075 29.421 29.700 -0.590 0.000 0.955 10 E HN 0.828 nan 8.360 nan 0.000 0.455 11 H N -0.729 118.128 119.070 -0.354 0.000 2.992 11 H HA -0.223 4.333 4.556 -0.000 0.000 0.266 11 H C -0.536 174.568 175.328 -0.373 0.000 1.200 11 H CA 0.902 56.570 56.048 -0.632 0.000 1.135 11 H CB -1.981 26.917 29.762 -1.440 0.000 1.282 11 H HN 0.465 nan 8.280 nan 0.000 0.351 12 A N -0.544 122.201 122.820 -0.124 0.000 2.530 12 A HA 0.698 5.018 4.320 -0.000 0.000 0.288 12 A C -0.757 176.863 177.584 0.060 0.000 1.172 12 A CA -0.297 51.737 52.037 -0.004 0.000 0.733 12 A CB 2.974 21.989 19.000 0.026 0.000 1.320 12 A HN 0.126 nan 8.150 nan 0.000 0.419 13 D N -0.795 119.677 120.400 0.120 0.000 2.596 13 D HA 0.658 5.298 4.640 -0.000 0.000 0.262 13 D C -1.763 174.577 176.300 0.066 0.000 1.210 13 D CA -0.081 53.981 54.000 0.103 0.000 0.873 13 D CB 2.298 43.135 40.800 0.060 0.000 1.408 13 D HN 0.597 nan 8.370 nan 0.000 0.441 14 I N 0.529 121.075 120.570 -0.039 0.000 2.752 14 I HA 0.399 4.569 4.170 -0.000 0.000 0.295 14 I C -1.860 174.216 176.117 -0.069 0.000 1.219 14 I CA -0.686 60.483 61.300 -0.218 0.000 1.030 14 I CB 2.195 39.743 38.000 -0.753 0.000 1.259 14 I HN 0.378 nan 8.210 nan 0.000 0.423 15 W N 8.930 130.086 121.300 -0.241 0.000 2.362 15 W HA 0.573 5.233 4.660 -0.000 0.000 0.316 15 W C -1.888 174.481 176.519 -0.250 0.000 1.024 15 W CA -0.717 56.518 57.345 -0.183 0.000 1.270 15 W CB 1.567 30.962 29.460 -0.108 0.000 1.273 15 W HN 0.210 nan 8.180 nan 0.000 0.424 16 V N 8.164 127.533 119.914 -0.909 0.000 2.432 16 V HA 0.021 4.141 4.120 -0.000 0.000 0.271 16 V C 1.060 176.582 176.094 -0.954 0.000 1.046 16 V CA 0.351 62.094 62.300 -0.928 0.000 0.945 16 V CB 1.420 32.534 31.823 -1.182 0.000 0.992 16 V HN 0.607 nan 8.190 nan 0.000 0.471 17 K N 2.276 122.353 120.400 -0.538 0.000 2.167 17 K HA 0.082 4.402 4.320 -0.000 0.000 0.203 17 K C 0.739 177.227 176.600 -0.188 0.000 1.052 17 K CA 0.690 56.814 56.287 -0.272 0.000 0.956 17 K CB 0.271 32.732 32.500 -0.065 0.000 0.735 17 K HN 0.597 nan 8.250 nan 0.000 0.451 18 S N -1.123 114.448 115.700 -0.216 0.000 2.546 18 S HA 0.294 4.764 4.470 -0.000 0.000 0.272 18 S C -0.850 173.684 174.600 -0.111 0.000 1.140 18 S CA -0.794 57.358 58.200 -0.079 0.000 0.920 18 S CB 0.612 63.805 63.200 -0.012 0.000 1.083 18 S HN 0.163 nan 8.310 nan 0.000 0.476 19 Y N 1.980 122.312 120.300 0.054 0.000 2.458 19 Y HA 0.372 4.922 4.550 -0.000 0.000 0.256 19 Y C 1.443 177.274 175.900 -0.114 0.000 1.159 19 Y CA -0.223 57.911 58.100 0.056 0.000 1.261 19 Y CB 0.418 38.904 38.460 0.043 0.000 1.119 19 Y HN 0.480 nan 8.280 nan 0.000 0.524 20 S N 1.008 116.714 115.700 0.010 0.000 2.573 20 S HA 0.056 4.526 4.470 -0.000 0.000 0.277 20 S C -0.119 174.354 174.600 -0.212 0.000 1.346 20 S CA -0.559 57.591 58.200 -0.084 0.000 1.034 20 S CB 0.339 63.514 63.200 -0.041 0.000 0.879 20 S HN 0.163 nan 8.310 nan 0.000 0.528 21 L N 3.705 124.747 121.223 -0.302 0.000 2.540 21 L HA 0.060 4.400 4.340 -0.000 0.000 0.276 21 L C -0.133 176.462 176.870 -0.459 0.000 1.212 21 L CA 1.121 55.625 54.840 -0.559 0.000 0.893 21 L CB -0.988 40.602 42.059 -0.782 0.000 1.138 21 L HN 0.751 nan 8.230 nan 0.000 0.491 22 Y N 0.896 121.094 120.300 -0.170 0.000 4.936 22 Y HA -0.251 4.299 4.550 -0.000 0.000 0.260 22 Y C 1.255 177.107 175.900 -0.081 0.000 0.928 22 Y CA 0.671 58.701 58.100 -0.116 0.000 1.869 22 Y CB -2.334 36.081 38.460 -0.074 0.000 1.344 22 Y HN 0.621 nan 8.280 nan 0.000 0.521 23 S N 1.191 116.890 115.700 -0.003 0.000 2.558 23 S HA 0.291 4.761 4.470 -0.000 0.000 0.293 23 S C 0.646 175.326 174.600 0.132 0.000 1.292 23 S CA -0.194 58.033 58.200 0.044 0.000 1.063 23 S CB 0.320 63.531 63.200 0.019 0.000 0.831 23 S HN 0.271 nan 8.310 nan 0.000 0.499 24 R N 2.677 123.252 120.500 0.126 0.000 2.445 24 R HA 0.523 4.863 4.340 -0.000 0.000 0.308 24 R C -0.482 175.868 176.300 0.084 0.000 0.961 24 R CA -0.760 55.417 56.100 0.128 0.000 0.862 24 R CB 1.237 31.582 30.300 0.075 0.000 1.144 24 R HN 0.577 nan 8.270 nan 0.000 0.447 25 E N 2.080 122.309 120.200 0.049 0.000 2.446 25 E HA 0.489 4.839 4.350 -0.000 0.000 0.276 25 E C -0.807 175.719 176.600 -0.123 0.000 0.969 25 E CA -0.948 55.381 56.400 -0.118 0.000 0.800 25 E CB 2.583 32.058 29.700 -0.376 0.000 1.341 25 E HN 0.387 nan 8.360 nan 0.000 0.460 26 R N 0.409 120.806 120.500 -0.172 0.000 2.673 26 R HA 0.436 4.776 4.340 -0.000 0.000 0.281 26 R C -1.062 175.151 176.300 -0.145 0.000 0.991 26 R CA -0.705 55.344 56.100 -0.086 0.000 0.896 26 R CB 1.559 31.856 30.300 -0.005 0.000 1.201 26 R HN 0.395 nan 8.270 nan 0.000 0.457 27 Y N 1.829 122.094 120.300 -0.058 0.000 2.320 27 Y HA 0.438 4.988 4.550 -0.000 0.000 0.324 27 Y C 0.395 176.284 175.900 -0.020 0.000 1.190 27 Y CA -0.221 57.846 58.100 -0.055 0.000 1.215 27 Y CB 1.143 39.568 38.460 -0.059 0.000 1.221 27 Y HN 0.301 nan 8.280 nan 0.000 0.486 28 I N 2.439 123.094 120.570 0.141 0.000 2.436 28 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 28 I C -0.732 175.444 176.117 0.098 0.000 1.010 28 I CA -0.628 60.730 61.300 0.098 0.000 1.098 28 I CB 1.291 39.329 38.000 0.063 0.000 1.266 28 I HN 0.566 nan 8.210 nan 0.000 0.434 29 c N 4.647 123.305 118.600 0.096 0.000 2.679 29 c HA 0.045 4.615 4.570 -0.000 0.000 0.417 29 c C 0.998 175.157 174.090 0.115 0.000 1.302 29 c CA -0.325 56.066 56.329 0.104 0.000 1.973 29 c CB -1.069 41.530 42.510 0.148 0.000 2.715 29 c HN 0.745 nan 8.230 nan 0.000 0.628 30 N N 0.825 119.591 118.700 0.111 0.000 2.399 30 N HA 0.149 4.889 4.740 -0.000 0.000 0.250 30 N C 0.048 175.696 175.510 0.229 0.000 1.272 30 N CA -0.239 52.895 53.050 0.139 0.000 0.928 30 N CB 0.367 38.916 38.487 0.103 0.000 1.158 30 N HN 0.774 nan 8.380 nan 0.000 0.463 31 S N -0.090 115.711 115.700 0.168 0.000 2.561 31 S HA 0.107 4.577 4.470 -0.000 0.000 0.294 31 S C 1.344 176.054 174.600 0.184 0.000 1.294 31 S CA 0.719 59.002 58.200 0.138 0.000 1.055 31 S CB -0.317 62.935 63.200 0.087 0.000 0.819 31 S HN 0.832 nan 8.310 nan 0.000 0.503 32 G N 2.843 111.675 108.800 0.053 0.000 2.205 32 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 32 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 32 G C 0.013 174.695 174.900 -0.365 0.000 0.980 32 G CA 0.508 45.528 45.100 -0.134 0.000 0.632 32 G HN 0.678 nan 8.290 nan 0.000 0.533 33 F N 0.184 120.120 119.950 -0.023 0.000 2.538 33 F HA 0.802 5.329 4.527 -0.000 0.000 0.325 33 F C 0.355 176.157 175.800 0.004 0.000 1.066 33 F CA -1.010 56.975 58.000 -0.024 0.000 0.946 33 F CB 1.866 40.858 39.000 -0.013 0.000 1.199 33 F HN -0.253 nan 8.300 nan 0.000 0.473 34 K N 0.805 121.313 120.400 0.181 0.000 2.385 34 K HA 0.350 4.670 4.320 -0.000 0.000 0.248 34 K C -0.778 175.897 176.600 0.126 0.000 0.955 34 K CA -1.050 55.310 56.287 0.120 0.000 0.816 34 K CB 2.194 34.734 32.500 0.066 0.000 1.250 34 K HN 0.621 nan 8.250 nan 0.000 0.434 35 R N 2.091 122.649 120.500 0.096 0.000 2.480 35 R HA -0.032 4.308 4.340 -0.000 0.000 0.303 35 R C -0.034 176.305 176.300 0.065 0.000 0.985 35 R CA 0.186 56.333 56.100 0.078 0.000 1.051 35 R CB 0.328 30.666 30.300 0.064 0.000 0.935 35 R HN 0.467 nan 8.270 nan 0.000 0.410 36 K N 3.459 123.897 120.400 0.064 0.000 2.489 36 K HA 0.022 4.342 4.320 -0.000 0.000 0.278 36 K C -0.475 176.148 176.600 0.040 0.000 1.000 36 K CA 0.183 56.501 56.287 0.051 0.000 1.012 36 K CB 0.580 33.109 32.500 0.048 0.000 0.903 36 K HN 0.704 nan 8.250 nan 0.000 0.485 37 A N 3.062 125.903 122.820 0.035 0.000 2.483 37 A HA 0.400 4.719 4.320 -0.000 0.000 0.238 37 A C 1.239 178.839 177.584 0.026 0.000 1.070 37 A CA 0.518 52.572 52.037 0.029 0.000 0.770 37 A CB -0.272 18.743 19.000 0.025 0.000 1.008 37 A HN 1.149 nan 8.150 nan 0.000 0.497 38 G N 0.564 109.379 108.800 0.024 0.000 2.225 38 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 38 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 38 G C 0.599 175.513 174.900 0.023 0.000 0.988 38 G CA 1.269 46.383 45.100 0.022 0.000 0.625 38 G HN 2.252 nan 8.290 nan 0.000 0.527 39 T N -1.683 112.886 114.554 0.026 0.000 2.925 39 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 39 T C -0.121 174.597 174.700 0.030 0.000 1.021 39 T CA 0.489 62.604 62.100 0.025 0.000 1.042 39 T CB 2.160 71.042 68.868 0.023 0.000 1.037 39 T HN 1.250 nan 8.240 nan 0.000 0.481 40 S N 0.886 116.605 115.700 0.032 0.000 2.473 40 S HA 0.420 4.890 4.470 -0.000 0.000 0.307 40 S C 1.128 175.760 174.600 0.054 0.000 1.094 40 S CA -0.270 57.955 58.200 0.042 0.000 1.070 40 S CB 1.167 64.392 63.200 0.042 0.000 1.019 40 S HN 1.014 nan 8.310 nan 0.000 0.480 41 S N 4.290 120.031 115.700 0.070 0.000 2.603 41 S HA 0.114 4.584 4.470 -0.000 0.000 0.220 41 S C 0.455 175.142 174.600 0.145 0.000 0.967 41 S CA -0.244 58.022 58.200 0.110 0.000 0.920 41 S CB -0.578 62.686 63.200 0.106 0.000 0.773 41 S HN 0.660 nan 8.310 nan 0.000 0.529 42 L N 2.519 123.807 121.223 0.108 0.000 2.367 42 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 42 L C 0.006 176.967 176.870 0.151 0.000 1.129 42 L CA 0.675 55.578 54.840 0.105 0.000 0.839 42 L CB 1.180 43.286 42.059 0.078 0.000 1.133 42 L HN 0.189 nan 8.230 nan 0.000 0.453 43 T N 4.216 118.869 114.554 0.165 0.000 2.907 43 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 43 T C -1.026 173.855 174.700 0.302 0.000 1.043 43 T CA -0.514 61.733 62.100 0.245 0.000 1.003 43 T CB 0.907 69.957 68.868 0.302 0.000 1.084 43 T HN 0.775 nan 8.240 nan 0.000 0.483 44 E N 1.184 121.591 120.200 0.346 0.000 2.340 44 E HA 0.407 4.757 4.350 -0.000 0.000 0.273 44 E C -1.284 175.349 176.600 0.055 0.000 0.891 44 E CA -0.838 55.710 56.400 0.246 0.000 0.757 44 E CB 2.047 31.817 29.700 0.117 0.000 1.231 44 E HN 0.645 nan 8.360 nan 0.000 0.439 45 c N 3.546 121.971 118.600 -0.291 0.000 2.373 45 c HA 0.582 5.152 4.570 -0.000 0.000 0.354 45 c C 0.014 173.843 174.090 -0.435 0.000 1.249 45 c CA -0.118 55.743 56.329 -0.779 0.000 1.784 45 c CB -1.594 40.222 42.510 -1.157 0.000 2.408 45 c HN 0.495 nan 8.230 nan 0.000 0.542 46 V N 5.349 124.987 119.914 -0.460 0.000 3.141 46 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 46 V C -0.780 175.128 176.094 -0.310 0.000 1.157 46 V CA -1.043 61.092 62.300 -0.275 0.000 1.041 46 V CB 1.747 33.462 31.823 -0.180 0.000 1.071 46 V HN 0.731 nan 8.190 nan 0.000 0.441 47 L N 2.525 123.670 121.223 -0.130 0.000 2.276 47 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 47 L C 0.356 177.249 176.870 0.038 0.000 1.061 47 L CA -0.281 54.521 54.840 -0.063 0.000 0.807 47 L CB 1.329 43.369 42.059 -0.030 0.000 1.177 47 L HN 0.900 nan 8.230 nan 0.000 0.429 48 N N 3.760 122.523 118.700 0.104 0.000 2.671 48 N HA -0.042 4.698 4.740 -0.000 0.000 0.274 48 N C 0.829 176.369 175.510 0.051 0.000 1.188 48 N CA 0.101 53.222 53.050 0.118 0.000 1.065 48 N CB 0.642 39.198 38.487 0.115 0.000 1.415 48 N HN 0.521 nan 8.380 nan 0.000 0.511 49 K N 2.368 122.795 120.400 0.044 0.000 2.052 49 K HA -0.231 4.089 4.320 -0.000 0.000 0.215 49 K C 1.845 178.456 176.600 0.018 0.000 1.053 49 K CA 2.063 58.367 56.287 0.028 0.000 0.934 49 K CB -0.371 32.148 32.500 0.030 0.000 0.717 49 K HN 0.589 nan 8.250 nan 0.000 0.450 50 A N -0.091 122.740 122.820 0.018 0.000 1.929 50 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 50 A C 2.097 179.684 177.584 0.005 0.000 1.211 50 A CA 2.893 54.937 52.037 0.010 0.000 0.657 50 A CB -1.182 17.823 19.000 0.009 0.000 0.827 50 A HN 0.542 nan 8.150 nan 0.000 0.462 51 T N -4.242 110.315 114.554 0.007 0.000 3.069 51 T HA 0.201 4.551 4.350 -0.000 0.000 0.252 51 T C 0.673 175.370 174.700 -0.004 0.000 1.053 51 T CA 0.423 62.523 62.100 0.000 0.000 0.964 51 T CB 0.065 68.932 68.868 -0.001 0.000 1.005 51 T HN 0.479 nan 8.240 nan 0.000 0.532 52 N N 0.659 119.356 118.700 -0.004 0.000 2.735 52 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 52 N C -0.993 174.502 175.510 -0.026 0.000 1.083 52 N CA 0.356 53.396 53.050 -0.017 0.000 0.703 52 N CB -1.666 36.811 38.487 -0.017 0.000 1.005 52 N HN 0.450 nan 8.380 nan 0.000 0.550 53 V N -0.061 119.844 119.914 -0.015 0.000 2.709 53 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 53 V C 0.207 176.303 176.094 0.003 0.000 1.062 53 V CA -0.467 61.825 62.300 -0.014 0.000 0.901 53 V CB 1.827 33.650 31.823 -0.000 0.000 1.003 53 V HN 0.370 nan 8.190 nan 0.000 0.425 54 A N 4.234 127.026 122.820 -0.046 0.000 2.306 54 A HA 0.972 5.292 4.320 -0.000 0.000 0.330 54 A C -0.475 177.076 177.584 -0.055 0.000 1.146 54 A CA -0.322 51.641 52.037 -0.122 0.000 0.827 54 A CB 0.805 19.652 19.000 -0.255 0.000 1.178 54 A HN 1.169 nan 8.150 nan 0.000 0.490 55 H N -1.561 117.386 119.070 -0.205 0.000 3.017 55 H HA 0.403 4.959 4.556 -0.000 0.000 0.346 55 H C -2.026 173.173 175.328 -0.215 0.000 1.286 55 H CA -1.103 54.852 56.048 -0.155 0.000 1.120 55 H CB 0.373 30.128 29.762 -0.012 0.000 1.860 55 H HN 0.651 nan 8.280 nan 0.000 0.542 56 W N 2.132 123.462 121.300 0.049 0.000 2.316 56 W HA 0.349 5.009 4.660 -0.000 0.000 0.311 56 W C 0.615 177.182 176.519 0.080 0.000 1.217 56 W CA -0.231 57.118 57.345 0.007 0.000 1.199 56 W CB 1.303 30.800 29.460 0.062 0.000 1.202 56 W HN 0.642 nan 8.180 nan 0.000 0.528 57 T N -0.257 114.453 114.554 0.261 0.000 2.930 57 T HA 0.133 4.483 4.350 -0.000 0.000 0.306 57 T C 0.362 175.214 174.700 0.253 0.000 1.045 57 T CA -0.699 61.538 62.100 0.230 0.000 1.134 57 T CB 0.602 69.557 68.868 0.145 0.000 0.961 57 T HN 0.328 nan 8.240 nan 0.000 0.545 58 T N 5.979 120.645 114.554 0.188 0.000 2.853 58 T HA 0.318 4.668 4.350 -0.000 0.000 0.298 58 T C -1.722 173.021 174.700 0.072 0.000 0.978 58 T CA -0.631 61.531 62.100 0.103 0.000 1.152 58 T CB 0.202 69.105 68.868 0.059 0.000 0.914 58 T HN 0.635 nan 8.240 nan 0.000 0.539 59 P HA 0.245 nan 4.420 nan 0.000 0.276 59 P C 0.659 177.952 177.300 -0.010 0.000 1.252 59 P CA -0.629 62.489 63.100 0.030 0.000 0.802 59 P CB 0.820 32.546 31.700 0.044 0.000 1.035 60 S N 0.394 116.099 115.700 0.008 0.000 2.515 60 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 60 S C 1.037 175.629 174.600 -0.014 0.000 0.987 60 S CA -0.229 57.970 58.200 -0.001 0.000 0.936 60 S CB -0.835 62.373 63.200 0.013 0.000 0.766 60 S HN 0.375 nan 8.310 nan 0.000 0.528 61 L N 2.643 123.853 121.223 -0.021 0.000 2.795 61 L HA 0.064 4.404 4.340 -0.000 0.000 0.290 61 L C 0.098 176.946 176.870 -0.037 0.000 1.206 61 L CA 0.916 55.740 54.840 -0.027 0.000 0.919 61 L CB -0.471 41.552 42.059 -0.061 0.000 1.227 61 L HN 0.359 nan 8.230 nan 0.000 0.483 62 K N 4.660 125.060 120.400 0.000 0.000 2.413 62 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 62 K C -1.250 175.388 176.600 0.062 0.000 0.946 62 K CA -0.510 55.789 56.287 0.019 0.000 0.823 62 K CB 0.847 33.365 32.500 0.030 0.000 1.109 62 K HN 0.692 nan 8.250 nan 0.000 0.427 63 c N 6.387 125.040 118.600 0.089 0.000 2.325 63 c HA 0.520 5.090 4.570 -0.000 0.000 0.347 63 c C 0.185 174.458 174.090 0.305 0.000 1.263 63 c CA -0.917 55.517 56.329 0.175 0.000 1.806 63 c CB -1.219 41.366 42.510 0.124 0.000 2.405 63 c HN 0.820 nan 8.230 nan 0.000 0.537 64 I N 0.691 121.430 120.570 0.282 0.000 2.693 64 I HA 0.647 4.817 4.170 -0.000 0.000 0.303 64 I C 0.190 176.387 176.117 0.134 0.000 1.025 64 I CA -0.804 60.627 61.300 0.219 0.000 1.086 64 I CB 0.661 38.718 38.000 0.096 0.000 1.268 64 I HN 0.310 nan 8.210 nan 0.000 0.440 65 R N 2.771 123.202 120.500 -0.114 0.000 2.538 65 R HA -0.069 4.271 4.340 -0.000 0.000 0.273 65 R C -0.435 175.718 176.300 -0.245 0.000 0.967 65 R CA 0.245 56.074 56.100 -0.452 0.000 1.101 65 R CB -0.343 29.748 30.300 -0.348 0.000 0.908 65 R HN 0.732 nan 8.270 nan 0.000 0.411 66 D N 5.475 125.711 120.400 -0.274 0.000 2.363 66 D HA 0.010 4.650 4.640 -0.000 0.000 0.263 66 D C -1.345 174.907 176.300 -0.080 0.000 1.258 66 D CA -1.624 52.303 54.000 -0.121 0.000 0.907 66 D CB 0.929 41.662 40.800 -0.111 0.000 1.107 66 D HN 0.221 nan 8.370 nan 0.000 0.495 67 P HA -0.167 nan 4.420 nan 0.000 0.219 67 P C 1.028 178.403 177.300 0.125 0.000 1.146 67 P CA 0.970 64.087 63.100 0.027 0.000 0.808 67 P CB 0.117 31.861 31.700 0.073 0.000 0.779 68 A N 0.168 123.033 122.820 0.075 0.000 1.940 68 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 68 A C 2.362 179.978 177.584 0.054 0.000 1.176 68 A CA 1.353 53.434 52.037 0.073 0.000 0.631 68 A CB -1.469 17.544 19.000 0.021 0.000 0.814 68 A HN 0.167 nan 8.150 nan 0.000 0.446 69 L N -0.660 120.559 121.223 -0.007 0.000 2.179 69 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 69 L C 2.405 179.240 176.870 -0.058 0.000 1.096 69 L CA 0.662 55.476 54.840 -0.043 0.000 0.779 69 L CB -0.570 41.428 42.059 -0.101 0.000 0.922 69 L HN 0.224 nan 8.230 nan 0.000 0.443 70 V N -0.493 119.363 119.914 -0.097 0.000 2.407 70 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 70 V C 2.181 178.139 176.094 -0.226 0.000 1.055 70 V CA 1.877 64.061 62.300 -0.193 0.000 1.049 70 V CB -0.954 30.707 31.823 -0.269 0.000 0.662 70 V HN 0.478 nan 8.190 nan 0.000 0.455 71 H N -0.959 118.085 119.070 -0.042 0.000 2.524 71 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 71 H C 1.461 176.771 175.328 -0.030 0.000 1.016 71 H CA 0.536 56.565 56.048 -0.032 0.000 1.270 71 H CB 0.038 29.784 29.762 -0.027 0.000 1.394 71 H HN 0.545 nan 8.280 nan 0.000 0.568 72 Q N 0.000 119.830 119.800 0.050 0.000 2.315 72 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 72 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 72 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 72 Q HN 0.000 nan 8.270 nan 0.000 0.481