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 3lnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFG 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 K N 3.848 124.280 120.400 0.053 0.000 2.345 2 K HA 0.673 4.993 4.320 -0.001 0.000 0.255 2 K C -1.196 175.432 176.600 0.047 0.000 0.934 2 K CA -0.163 56.141 56.287 0.029 0.000 0.801 2 K CB 1.420 33.920 32.500 -0.001 0.000 1.137 2 K HN 0.657 nan 8.250 nan 0.000 0.424 3 E N 2.065 122.286 120.200 0.034 0.000 2.288 3 E HA 0.674 5.023 4.350 -0.001 0.000 0.268 3 E C -1.260 175.357 176.600 0.029 0.000 0.885 3 E CA -1.178 55.248 56.400 0.043 0.000 0.767 3 E CB 2.068 31.790 29.700 0.038 0.000 1.220 3 E HN 0.163 nan 8.360 nan 0.000 0.427 4 V N 1.822 121.758 119.914 0.037 0.000 2.733 4 V HA 0.330 4.449 4.120 -0.001 0.000 0.306 4 V C -0.647 175.469 176.094 0.035 0.000 1.084 4 V CA -0.740 61.577 62.300 0.028 0.000 0.905 4 V CB 2.370 34.205 31.823 0.020 0.000 1.010 4 V HN 0.867 nan 8.190 nan 0.000 0.424 5 T N 6.103 120.672 114.554 0.026 0.000 2.767 5 T HA 0.735 5.084 4.350 -0.001 0.000 0.288 5 T C -0.462 174.253 174.700 0.025 0.000 0.963 5 T CA 0.019 62.134 62.100 0.026 0.000 1.019 5 T CB 0.777 69.656 68.868 0.019 0.000 0.923 5 T HN 0.541 nan 8.240 nan 0.000 0.468 6 I N 1.868 122.456 120.570 0.030 0.000 2.841 6 I HA 0.374 4.544 4.170 -0.001 0.000 0.298 6 I C -1.044 175.089 176.117 0.028 0.000 1.304 6 I CA -0.820 60.497 61.300 0.028 0.000 1.019 6 I CB 2.378 40.398 38.000 0.033 0.000 1.282 6 I HN 0.544 nan 8.210 nan 0.000 0.432 7 E N 7.140 127.355 120.200 0.024 0.000 2.174 7 E HA 0.304 4.653 4.350 -0.001 0.000 0.282 7 E C -1.106 175.515 176.600 0.035 0.000 0.992 7 E CA -0.754 55.662 56.400 0.026 0.000 0.803 7 E CB 1.076 30.789 29.700 0.021 0.000 1.090 7 E HN 0.392 nan 8.360 nan 0.000 0.396 8 I N 5.611 126.207 120.570 0.043 0.000 2.363 8 I HA 0.043 4.213 4.170 -0.001 0.000 0.292 8 I C 0.779 176.943 176.117 0.078 0.000 1.075 8 I CA 0.415 61.759 61.300 0.073 0.000 1.333 8 I CB 0.531 38.572 38.000 0.070 0.000 1.415 8 I HN 0.636 nan 8.210 nan 0.000 0.502 9 K N 4.454 124.905 120.400 0.085 0.000 2.358 9 K HA 0.097 4.417 4.320 -0.001 0.000 0.200 9 K C 0.520 177.173 176.600 0.088 0.000 1.030 9 K CA -0.223 56.105 56.287 0.068 0.000 1.097 9 K CB 0.338 32.865 32.500 0.046 0.000 0.862 9 K HN 0.629 nan 8.250 nan 0.000 0.534 10 N N 1.600 120.385 118.700 0.142 0.000 2.503 10 N HA 0.020 4.760 4.740 -0.001 0.000 0.267 10 N C 0.446 176.011 175.510 0.091 0.000 1.214 10 N CA -0.078 53.061 53.050 0.149 0.000 0.959 10 N CB 1.290 39.942 38.487 0.274 0.000 1.142 10 N HN -0.186 nan 8.380 nan 0.000 0.455 11 K N 0.117 120.557 120.400 0.065 0.000 2.001 11 K HA -0.208 4.111 4.320 -0.001 0.000 0.223 11 K C 1.628 178.246 176.600 0.030 0.000 1.055 11 K CA 2.876 59.185 56.287 0.037 0.000 0.965 11 K CB -0.669 31.846 32.500 0.025 0.000 0.730 11 K HN 0.870 nan 8.250 nan 0.000 0.449 12 T N -1.664 112.905 114.554 0.024 0.000 3.148 12 T HA 0.210 4.560 4.350 -0.001 0.000 0.253 12 T C 1.139 175.908 174.700 0.116 0.000 1.134 12 T CA 0.446 62.564 62.100 0.030 0.000 1.051 12 T CB -0.104 68.771 68.868 0.012 0.000 0.959 12 T HN 0.504 nan 8.240 nan 0.000 0.525 13 G N 2.343 111.190 108.800 0.078 0.000 2.574 13 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.286 13 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.286 13 G C -0.038 174.824 174.900 -0.063 0.000 1.212 13 G CA 0.041 45.184 45.100 0.073 0.000 0.979 13 G HN 0.625 nan 8.290 nan 0.000 0.557 14 L N 1.984 123.091 121.223 -0.193 0.000 2.536 14 L HA 0.474 4.813 4.340 -0.001 0.000 0.242 14 L C 0.252 176.730 176.870 -0.654 0.000 1.280 14 L CA -0.220 54.357 54.840 -0.439 0.000 1.221 14 L CB -0.511 41.245 42.059 -0.505 0.000 1.449 14 L HN 0.499 nan 8.230 nan 0.000 0.405 15 H N -0.318 118.644 119.070 -0.179 0.000 2.985 15 H HA 0.764 5.319 4.556 -0.002 0.000 0.360 15 H C 0.430 175.678 175.328 -0.134 0.000 1.221 15 H CA 0.108 56.081 56.048 -0.125 0.000 1.121 15 H CB 1.602 31.312 29.762 -0.087 0.000 1.854 15 H HN 0.355 nan 8.280 nan 0.000 0.551 16 A N 0.642 123.485 122.820 0.038 0.000 5.823 16 A HA -0.330 3.989 4.320 -0.001 0.000 0.273 16 A C 1.890 179.439 177.584 -0.058 0.000 2.094 16 A CA 1.422 53.452 52.037 -0.011 0.000 0.713 16 A CB -1.261 17.732 19.000 -0.012 0.000 1.132 16 A HN 0.944 nan 8.150 nan 0.000 0.363 17 R N 0.467 120.931 120.500 -0.059 0.000 2.096 17 R HA -0.118 4.221 4.340 -0.001 0.000 0.240 17 R C -0.608 175.611 176.300 -0.135 0.000 1.139 17 R CA 2.183 58.245 56.100 -0.062 0.000 0.952 17 R CB -1.299 28.982 30.300 -0.032 0.000 0.854 17 R HN 0.581 nan 8.270 nan 0.000 0.436 18 P HA -0.160 nan 4.420 nan 0.000 0.216 18 P C 0.808 177.778 177.300 -0.549 0.000 1.150 18 P CA 2.131 64.789 63.100 -0.736 0.000 0.843 18 P CB -0.121 30.978 31.700 -1.001 0.000 0.787 19 A N -0.279 122.353 122.820 -0.313 0.000 1.902 19 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 19 A C 2.312 179.889 177.584 -0.011 0.000 1.181 19 A CA 2.105 54.040 52.037 -0.171 0.000 0.623 19 A CB -1.522 17.378 19.000 -0.167 0.000 0.818 19 A HN 0.211 nan 8.150 nan 0.000 0.443 20 A N -0.208 122.599 122.820 -0.021 0.000 1.897 20 A HA 0.039 4.359 4.320 -0.001 0.000 0.215 20 A C 2.142 179.766 177.584 0.067 0.000 1.181 20 A CA 1.318 53.370 52.037 0.025 0.000 0.620 20 A CB -0.600 18.404 19.000 0.006 0.000 0.821 20 A HN 0.459 nan 8.150 nan 0.000 0.443 21 L N -2.011 119.258 121.223 0.076 0.000 2.042 21 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 21 L C 2.499 179.506 176.870 0.229 0.000 1.076 21 L CA 1.796 56.729 54.840 0.155 0.000 0.749 21 L CB -0.637 41.570 42.059 0.247 0.000 0.893 21 L HN 0.493 nan 8.230 nan 0.000 0.432 22 F N 0.269 120.307 119.950 0.146 0.000 2.102 22 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 22 F C 2.298 178.154 175.800 0.094 0.000 1.105 22 F CA 1.546 59.662 58.000 0.193 0.000 1.239 22 F CB -0.150 38.955 39.000 0.174 0.000 0.991 22 F HN -0.271 nan 8.300 nan 0.000 0.474 23 V N 0.221 120.268 119.914 0.221 0.000 2.343 23 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 23 V C 2.325 178.421 176.094 0.002 0.000 1.051 23 V CA 1.830 64.191 62.300 0.100 0.000 1.036 23 V CB -0.674 31.211 31.823 0.103 0.000 0.654 23 V HN 0.350 nan 8.190 nan 0.000 0.451 24 Q N -0.477 119.332 119.800 0.015 0.000 2.230 24 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 24 Q C 2.301 178.278 176.000 -0.040 0.000 0.963 24 Q CA 1.610 57.405 55.803 -0.013 0.000 0.866 24 Q CB -0.594 28.145 28.738 0.001 0.000 0.931 24 Q HN 0.618 nan 8.270 nan 0.000 0.452 25 T N 0.896 115.427 114.554 -0.038 0.000 2.896 25 T HA 0.018 4.368 4.350 -0.001 0.000 0.263 25 T C 1.811 176.519 174.700 0.013 0.000 1.050 25 T CA 1.080 63.162 62.100 -0.030 0.000 1.140 25 T CB -0.023 68.835 68.868 -0.017 0.000 0.877 25 T HN 0.359 nan 8.240 nan 0.000 0.457 26 A N 1.316 124.081 122.820 -0.091 0.000 1.929 26 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 26 A C 2.474 180.074 177.584 0.027 0.000 1.176 26 A CA 1.381 53.396 52.037 -0.037 0.000 0.628 26 A CB -0.610 18.259 19.000 -0.220 0.000 0.816 26 A HN 0.420 nan 8.150 nan 0.000 0.444 27 S N -0.287 115.388 115.700 -0.041 0.000 2.507 27 S HA -0.082 4.387 4.470 -0.001 0.000 0.235 27 S C 1.709 176.250 174.600 -0.098 0.000 0.988 27 S CA 1.140 59.308 58.200 -0.055 0.000 0.944 27 S CB -0.136 63.032 63.200 -0.053 0.000 0.762 27 S HN 0.592 nan 8.310 nan 0.000 0.526 28 K N -0.061 120.233 120.400 -0.176 0.000 2.283 28 K HA 0.040 4.360 4.320 -0.001 0.000 0.202 28 K C -0.435 175.841 176.600 -0.539 0.000 1.048 28 K CA 0.704 56.741 56.287 -0.416 0.000 0.948 28 K CB 0.075 32.182 32.500 -0.654 0.000 0.742 28 K HN 0.288 nan 8.250 nan 0.000 0.458 29 F N -0.797 119.099 119.950 -0.089 0.000 2.470 29 F HA 0.083 4.610 4.527 0.000 0.000 0.329 29 F C 1.531 177.279 175.800 -0.087 0.000 1.072 29 F CA -0.803 57.147 58.000 -0.084 0.000 0.989 29 F CB 1.651 40.594 39.000 -0.096 0.000 1.193 29 F HN -0.152 nan 8.300 nan 0.000 0.481 30 S N -0.672 115.096 115.700 0.113 0.000 2.436 30 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 30 S C 0.786 175.391 174.600 0.008 0.000 1.014 30 S CA 0.101 58.321 58.200 0.034 0.000 0.950 30 S CB -0.438 62.777 63.200 0.025 0.000 0.784 30 S HN 0.449 nan 8.310 nan 0.000 0.504 31 S N 2.427 118.136 115.700 0.016 0.000 2.569 31 S HA 0.158 4.628 4.470 -0.001 0.000 0.274 31 S C 0.088 174.589 174.600 -0.165 0.000 1.353 31 S CA -0.264 57.901 58.200 -0.058 0.000 1.023 31 S CB 0.226 63.382 63.200 -0.073 0.000 0.876 31 S HN 0.424 nan 8.310 nan 0.000 0.540 32 Q N 1.354 120.988 119.800 -0.277 0.000 2.267 32 Q HA 0.461 4.800 4.340 -0.001 0.000 0.255 32 Q C -0.429 174.929 176.000 -1.070 0.000 0.923 32 Q CA 0.207 55.639 55.803 -0.618 0.000 0.925 32 Q CB 0.779 29.172 28.738 -0.576 0.000 1.195 32 Q HN 0.516 nan 8.270 nan 0.000 0.417 33 I N 1.828 121.809 120.570 -0.982 0.000 2.509 33 I HA 0.474 4.644 4.170 -0.001 0.000 0.293 33 I C -0.426 175.280 176.117 -0.685 0.000 1.020 33 I CA -0.802 60.078 61.300 -0.701 0.000 1.088 33 I CB 1.765 39.576 38.000 -0.315 0.000 1.267 33 I HN 0.277 nan 8.210 nan 0.000 0.430 34 W N 4.455 125.783 121.300 0.046 0.000 2.882 34 W HA 0.691 5.351 4.660 0.000 0.000 0.345 34 W C -1.133 175.440 176.519 0.091 0.000 1.125 34 W CA -0.856 56.527 57.345 0.063 0.000 1.167 34 W CB 1.975 31.458 29.460 0.039 0.000 1.431 34 W HN 0.041 nan 8.180 nan 0.000 0.543 35 V N 1.016 121.119 119.914 0.316 0.000 2.531 35 V HA 0.278 4.397 4.120 -0.001 0.000 0.301 35 V C -0.458 175.725 176.094 0.148 0.000 1.034 35 V CA -0.885 61.543 62.300 0.212 0.000 0.865 35 V CB 1.902 33.823 31.823 0.163 0.000 0.995 35 V HN 0.546 nan 8.190 nan 0.000 0.424 36 E N 4.185 124.449 120.200 0.107 0.000 2.187 36 E HA 0.633 4.982 4.350 -0.001 0.000 0.268 36 E C -1.008 175.616 176.600 0.038 0.000 0.896 36 E CA -0.798 55.640 56.400 0.064 0.000 0.766 36 E CB 1.895 31.623 29.700 0.047 0.000 1.142 36 E HN 0.685 nan 8.360 nan 0.000 0.408 37 K N 4.734 125.149 120.400 0.025 0.000 2.482 37 K HA 0.244 4.563 4.320 -0.001 0.000 0.251 37 K C -0.677 175.931 176.600 0.012 0.000 0.936 37 K CA -0.358 55.938 56.287 0.015 0.000 0.791 37 K CB 1.047 33.551 32.500 0.006 0.000 1.213 37 K HN 0.695 nan 8.250 nan 0.000 0.428 38 D N 2.296 122.702 120.400 0.010 0.000 4.134 38 D HA -0.295 4.344 4.640 -0.001 0.000 0.141 38 D C 0.129 176.433 176.300 0.006 0.000 0.779 38 D CA 1.328 55.333 54.000 0.008 0.000 1.126 38 D CB -0.606 40.198 40.800 0.007 0.000 0.523 38 D HN 0.696 nan 8.370 nan 0.000 0.513 39 N N 0.851 119.554 118.700 0.005 0.000 2.170 39 N HA 0.100 4.839 4.740 -0.001 0.000 0.222 39 N C -0.740 174.772 175.510 0.003 0.000 1.218 39 N CA 0.050 53.101 53.050 0.001 0.000 0.889 39 N CB 0.571 39.057 38.487 -0.001 0.000 1.083 39 N HN 0.173 nan 8.380 nan 0.000 0.520 40 K N 1.231 121.637 120.400 0.010 0.000 2.316 40 K HA 0.238 4.557 4.320 -0.001 0.000 0.267 40 K C -0.584 176.034 176.600 0.029 0.000 1.025 40 K CA -0.507 55.791 56.287 0.017 0.000 0.896 40 K CB 0.738 33.249 32.500 0.019 0.000 1.124 40 K HN -0.198 nan 8.250 nan 0.000 0.451 41 K N 4.597 125.016 120.400 0.032 0.000 2.213 41 K HA 0.394 4.713 4.320 -0.001 0.000 0.270 41 K C -0.813 175.853 176.600 0.111 0.000 1.002 41 K CA -0.787 55.538 56.287 0.063 0.000 0.868 41 K CB 0.980 33.486 32.500 0.009 0.000 1.093 41 K HN 0.490 nan 8.250 nan 0.000 0.454 42 V N 0.610 120.622 119.914 0.163 0.000 3.074 42 V HA 0.476 4.595 4.120 -0.001 0.000 0.314 42 V C -0.548 175.697 176.094 0.251 0.000 1.117 42 V CA -1.282 61.123 62.300 0.175 0.000 1.014 42 V CB 1.698 33.584 31.823 0.104 0.000 1.057 42 V HN 0.811 nan 8.190 nan 0.000 0.438 43 N N 1.203 120.016 118.700 0.188 0.000 2.470 43 N HA 0.306 5.046 4.740 -0.001 0.000 0.268 43 N C 0.956 176.503 175.510 0.062 0.000 1.136 43 N CA 0.566 53.664 53.050 0.080 0.000 0.961 43 N CB 1.868 40.373 38.487 0.030 0.000 1.067 43 N HN 1.045 nan 8.380 nan 0.000 0.468 44 A N 4.212 127.045 122.820 0.021 0.000 2.168 44 A HA -0.041 4.278 4.320 -0.001 0.000 0.215 44 A C 1.564 179.199 177.584 0.085 0.000 1.152 44 A CA 1.043 53.167 52.037 0.146 0.000 0.716 44 A CB 0.013 19.078 19.000 0.108 0.000 0.794 44 A HN 0.756 nan 8.150 nan 0.000 0.465 45 K N -0.348 120.048 120.400 -0.007 0.000 2.374 45 K HA 0.123 4.442 4.320 -0.001 0.000 0.196 45 K C 0.342 176.951 176.600 0.016 0.000 1.023 45 K CA 0.191 56.471 56.287 -0.012 0.000 1.103 45 K CB 0.388 32.854 32.500 -0.057 0.000 0.848 45 K HN 0.255 nan 8.250 nan 0.000 0.528 46 S N 1.201 116.922 115.700 0.034 0.000 2.422 46 S HA 0.165 4.635 4.470 -0.001 0.000 0.308 46 S C 0.845 175.471 174.600 0.043 0.000 1.097 46 S CA -0.606 57.614 58.200 0.034 0.000 1.099 46 S CB 0.662 63.883 63.200 0.035 0.000 0.976 46 S HN 0.175 nan 8.310 nan 0.000 0.471 47 I N 6.347 126.937 120.570 0.032 0.000 2.315 47 I HA -0.079 4.090 4.170 -0.001 0.000 0.248 47 I C 1.952 178.076 176.117 0.011 0.000 1.117 47 I CA 1.730 63.044 61.300 0.023 0.000 1.404 47 I CB -0.260 37.750 38.000 0.016 0.000 1.071 47 I HN 0.803 nan 8.210 nan 0.000 0.419 48 M N -0.306 119.304 119.600 0.016 0.000 2.159 48 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 48 M C 2.203 178.513 176.300 0.017 0.000 1.063 48 M CA 1.697 57.006 55.300 0.015 0.000 1.110 48 M CB -0.945 31.666 32.600 0.019 0.000 1.374 48 M HN 0.433 nan 8.290 nan 0.000 0.411 49 G N 0.639 109.454 108.800 0.027 0.000 2.402 49 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 49 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 49 G C 1.368 176.278 174.900 0.017 0.000 1.162 49 G CA 0.427 45.548 45.100 0.035 0.000 0.777 49 G HN 0.261 nan 8.290 nan 0.000 0.539 50 I N 1.032 121.603 120.570 0.002 0.000 2.252 50 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 50 I C 2.841 178.893 176.117 -0.109 0.000 1.102 50 I CA 0.903 62.166 61.300 -0.061 0.000 1.385 50 I CB -0.873 37.081 38.000 -0.076 0.000 1.064 50 I HN 0.155 nan 8.210 nan 0.000 0.414 51 M N 0.719 120.275 119.600 -0.073 0.000 2.117 51 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 51 M C 2.539 178.837 176.300 -0.004 0.000 1.065 51 M CA 1.936 57.206 55.300 -0.051 0.000 1.114 51 M CB -1.444 31.155 32.600 -0.001 0.000 1.361 51 M HN 0.402 nan 8.290 nan 0.000 0.408 52 S N 0.139 115.840 115.700 0.002 0.000 2.447 52 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 52 S C 1.837 176.445 174.600 0.014 0.000 1.006 52 S CA 0.664 58.874 58.200 0.016 0.000 0.957 52 S CB -0.545 62.666 63.200 0.019 0.000 0.773 52 S HN 0.325 nan 8.310 nan 0.000 0.507 53 L N 2.003 123.223 121.223 -0.005 0.000 2.240 53 L HA 0.333 4.672 4.340 -0.001 0.000 0.211 53 L C 1.608 178.481 176.870 0.005 0.000 1.106 53 L CA 1.109 55.945 54.840 -0.007 0.000 0.793 53 L CB -1.340 40.700 42.059 -0.031 0.000 0.927 53 L HN 0.601 nan 8.230 nan 0.000 0.446 54 G N 0.369 109.182 108.800 0.023 0.000 2.359 54 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.298 54 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.298 54 G C 0.002 174.966 174.900 0.105 0.000 1.030 54 G CA 0.324 45.492 45.100 0.113 0.000 1.149 54 G HN 0.168 nan 8.290 nan 0.000 0.512 55 V N 1.059 120.991 119.914 0.031 0.000 2.389 55 V HA 0.522 4.641 4.120 -0.001 0.000 0.264 55 V C 0.827 176.999 176.094 0.130 0.000 1.049 55 V CA 0.035 62.342 62.300 0.013 0.000 0.932 55 V CB 1.200 32.957 31.823 -0.110 0.000 1.011 55 V HN 0.543 nan 8.190 nan 0.000 0.475 56 S N 3.141 118.908 115.700 0.111 0.000 2.745 56 S HA 0.412 4.881 4.470 -0.001 0.000 0.292 56 S C -0.130 174.506 174.600 0.061 0.000 1.133 56 S CA -0.652 57.609 58.200 0.101 0.000 0.998 56 S CB 1.251 64.480 63.200 0.047 0.000 1.087 56 S HN 0.823 nan 8.310 nan 0.000 0.551 57 Q N -0.085 119.745 119.800 0.051 0.000 2.286 57 Q HA 0.311 4.650 4.340 -0.001 0.000 0.290 57 Q C 1.072 177.092 176.000 0.034 0.000 1.049 57 Q CA 1.119 56.950 55.803 0.045 0.000 0.923 57 Q CB -0.176 28.584 28.738 0.037 0.000 1.183 57 Q HN 1.042 nan 8.270 nan 0.000 0.383 58 G N 3.365 112.186 108.800 0.035 0.000 2.241 58 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.244 58 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.244 58 G C -0.090 174.824 174.900 0.023 0.000 0.998 58 G CA 0.145 45.261 45.100 0.027 0.000 0.621 58 G HN 0.751 nan 8.290 nan 0.000 0.519 59 N N 0.117 118.832 118.700 0.025 0.000 2.492 59 N HA 0.377 5.116 4.740 -0.001 0.000 0.260 59 N C -0.113 175.407 175.510 0.017 0.000 1.215 59 N CA 0.071 53.132 53.050 0.019 0.000 0.923 59 N CB 1.339 39.836 38.487 0.018 0.000 1.092 59 N HN 0.087 nan 8.380 nan 0.000 0.448 60 V N 3.251 123.174 119.914 0.015 0.000 2.370 60 V HA 0.277 4.396 4.120 -0.001 0.000 0.279 60 V C 0.439 176.543 176.094 0.016 0.000 1.029 60 V CA -0.537 61.773 62.300 0.016 0.000 0.870 60 V CB 0.932 32.764 31.823 0.015 0.000 0.984 60 V HN 0.401 nan 8.190 nan 0.000 0.451 61 V N 2.328 122.254 119.914 0.020 0.000 3.103 61 V HA 0.729 4.849 4.120 -0.001 0.000 0.318 61 V C -0.492 175.626 176.094 0.041 0.000 1.114 61 V CA -1.149 61.166 62.300 0.025 0.000 1.020 61 V CB 2.017 33.848 31.823 0.014 0.000 1.085 61 V HN 0.790 nan 8.190 nan 0.000 0.446 62 K N 2.126 122.558 120.400 0.053 0.000 2.483 62 K HA 0.626 4.945 4.320 -0.001 0.000 0.256 62 K C -1.325 175.336 176.600 0.101 0.000 0.961 62 K CA -0.643 55.681 56.287 0.063 0.000 0.873 62 K CB 1.183 33.711 32.500 0.046 0.000 1.107 62 K HN 0.826 nan 8.250 nan 0.000 0.432 63 L N 3.235 124.525 121.223 0.112 0.000 2.312 63 L HA 0.439 4.779 4.340 -0.001 0.000 0.281 63 L C -0.024 176.931 176.870 0.142 0.000 1.070 63 L CA -0.597 54.333 54.840 0.150 0.000 0.805 63 L CB 1.509 43.653 42.059 0.142 0.000 1.174 63 L HN 0.727 nan 8.230 nan 0.000 0.434 64 S N 1.463 117.292 115.700 0.215 0.000 2.546 64 S HA 0.930 5.399 4.470 -0.001 0.000 0.274 64 S C -0.873 173.924 174.600 0.328 0.000 1.121 64 S CA -0.725 57.627 58.200 0.253 0.000 0.887 64 S CB 2.385 65.743 63.200 0.264 0.000 1.094 64 S HN 0.819 nan 8.310 nan 0.000 0.474 65 A N 0.916 123.878 122.820 0.237 0.000 2.539 65 A HA 0.882 5.202 4.320 -0.001 0.000 0.296 65 A C -1.055 176.656 177.584 0.212 0.000 1.073 65 A CA -0.639 51.467 52.037 0.115 0.000 0.700 65 A CB 1.824 20.780 19.000 -0.072 0.000 1.296 65 A HN 0.958 nan 8.150 nan 0.000 0.405 66 E N 0.536 120.838 120.200 0.170 0.000 2.291 66 E HA 0.573 4.923 4.350 -0.001 0.000 0.276 66 E C -0.221 176.424 176.600 0.075 0.000 0.896 66 E CA 0.106 56.615 56.400 0.182 0.000 0.774 66 E CB 1.838 31.747 29.700 0.348 0.000 1.227 66 E HN 1.719 nan 8.360 nan 0.000 0.413 67 G N 2.861 111.688 108.800 0.046 0.000 2.345 67 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.285 67 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.285 67 G C -0.357 174.555 174.900 0.020 0.000 1.297 67 G CA -0.310 44.807 45.100 0.027 0.000 0.875 67 G HN 0.472 nan 8.290 nan 0.000 0.506 68 D N 0.278 120.691 120.400 0.022 0.000 2.224 68 D HA 0.026 4.665 4.640 -0.001 0.000 0.205 68 D C 0.991 177.305 176.300 0.023 0.000 0.965 68 D CA 1.753 55.766 54.000 0.023 0.000 0.852 68 D CB 0.147 40.963 40.800 0.026 0.000 0.947 68 D HN 0.502 nan 8.370 nan 0.000 0.494 69 D N -0.169 120.248 120.400 0.029 0.000 2.772 69 D HA -0.024 4.615 4.640 -0.001 0.000 0.272 69 D C 1.184 177.430 176.300 -0.090 0.000 1.314 69 D CA -0.142 53.873 54.000 0.024 0.000 0.835 69 D CB -0.472 40.428 40.800 0.166 0.000 1.080 69 D HN 0.290 nan 8.370 nan 0.000 0.482 70 E N 0.872 121.026 120.200 -0.077 0.000 2.110 70 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 70 E C 1.144 177.654 176.600 -0.151 0.000 0.988 70 E CA 0.853 57.186 56.400 -0.111 0.000 0.804 70 E CB -0.228 29.452 29.700 -0.033 0.000 0.745 70 E HN 0.345 nan 8.360 nan 0.000 0.458 71 E N 0.969 121.104 120.200 -0.108 0.000 2.047 71 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 71 E C 2.005 178.506 176.600 -0.165 0.000 0.987 71 E CA 1.445 57.782 56.400 -0.104 0.000 0.799 71 E CB 0.024 29.690 29.700 -0.056 0.000 0.752 71 E HN 0.326 nan 8.360 nan 0.000 0.449 72 E N 0.845 120.934 120.200 -0.184 0.000 2.153 72 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 72 E C 1.836 178.056 176.600 -0.634 0.000 0.988 72 E CA 1.092 57.361 56.400 -0.218 0.000 0.811 72 E CB -0.153 29.539 29.700 -0.013 0.000 0.746 72 E HN 0.260 nan 8.360 nan 0.000 0.466 73 A N 0.974 123.204 122.820 -0.984 0.000 1.873 73 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 73 A C 2.108 179.292 177.584 -0.667 0.000 1.186 73 A CA 0.994 52.147 52.037 -1.473 0.000 0.616 73 A CB -0.370 18.044 19.000 -0.977 0.000 0.823 73 A HN 0.119 nan 8.150 nan 0.000 0.442 74 I N 0.092 120.436 120.570 -0.378 0.000 2.252 74 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 74 I C 2.397 178.417 176.117 -0.161 0.000 1.102 74 I CA 1.866 63.047 61.300 -0.199 0.000 1.385 74 I CB -1.083 36.849 38.000 -0.113 0.000 1.064 74 I HN 0.461 nan 8.210 nan 0.000 0.414 75 K N 1.276 121.578 120.400 -0.165 0.000 2.032 75 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 75 K C 2.204 178.751 176.600 -0.089 0.000 1.048 75 K CA 1.780 58.005 56.287 -0.103 0.000 0.927 75 K CB -0.036 32.414 32.500 -0.082 0.000 0.712 75 K HN 0.231 nan 8.250 nan 0.000 0.441 76 A N 1.308 124.059 122.820 -0.115 0.000 1.908 76 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 76 A C 2.142 179.697 177.584 -0.047 0.000 1.181 76 A CA 1.512 53.539 52.037 -0.017 0.000 0.627 76 A CB -0.613 18.479 19.000 0.153 0.000 0.818 76 A HN 0.347 nan 8.150 nan 0.000 0.445 77 L N -0.811 120.350 121.223 -0.105 0.000 2.109 77 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 77 L C 2.520 179.363 176.870 -0.046 0.000 1.086 77 L CA 0.810 55.593 54.840 -0.096 0.000 0.760 77 L CB -0.538 41.441 42.059 -0.132 0.000 0.910 77 L HN 0.239 nan 8.230 nan 0.000 0.437 78 V N -0.060 119.826 119.914 -0.047 0.000 2.261 78 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 78 V C 2.118 178.172 176.094 -0.068 0.000 1.047 78 V CA 1.989 64.264 62.300 -0.040 0.000 1.015 78 V CB -0.510 31.292 31.823 -0.034 0.000 0.642 78 V HN 0.427 nan 8.190 nan 0.000 0.446 79 D N -0.207 120.154 120.400 -0.064 0.000 2.149 79 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 79 D C 1.917 178.151 176.300 -0.109 0.000 0.990 79 D CA 1.117 55.077 54.000 -0.066 0.000 0.839 79 D CB -0.299 40.477 40.800 -0.040 0.000 0.948 79 D HN 0.340 nan 8.370 nan 0.000 0.460 80 L N 0.605 121.743 121.223 -0.142 0.000 2.027 80 L HA -0.051 4.289 4.340 -0.001 0.000 0.206 80 L C 2.120 178.665 176.870 -0.541 0.000 1.074 80 L CA 1.279 55.966 54.840 -0.255 0.000 0.745 80 L CB -0.356 41.593 42.059 -0.185 0.000 0.898 80 L HN -0.014 nan 8.230 nan 0.000 0.433 81 I N -0.722 119.572 120.570 -0.459 0.000 2.252 81 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 81 I C 2.248 178.207 176.117 -0.264 0.000 1.102 81 I CA 1.267 62.278 61.300 -0.481 0.000 1.385 81 I CB -0.326 37.581 38.000 -0.154 0.000 1.064 81 I HN 0.345 nan 8.210 nan 0.000 0.414 82 E N 0.444 120.548 120.200 -0.161 0.000 2.208 82 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 82 E C 1.979 178.532 176.600 -0.078 0.000 0.988 82 E CA 1.367 57.715 56.400 -0.087 0.000 0.828 82 E CB -0.024 29.641 29.700 -0.057 0.000 0.763 82 E HN 0.464 nan 8.360 nan 0.000 0.478 83 S N 0.490 116.124 115.700 -0.110 0.000 2.650 83 S HA 0.036 4.506 4.470 -0.001 0.000 0.219 83 S C 0.542 175.113 174.600 -0.048 0.000 0.960 83 S CA -0.074 58.086 58.200 -0.066 0.000 0.925 83 S CB -0.183 62.982 63.200 -0.058 0.000 0.775 83 S HN 0.123 nan 8.310 nan 0.000 0.525 84 K N 0.204 120.553 120.400 -0.086 0.000 3.016 84 K HA -0.218 4.102 4.320 -0.001 0.000 0.262 84 K C -0.648 176.070 176.600 0.197 0.000 1.043 84 K CA 0.701 57.010 56.287 0.037 0.000 0.761 84 K CB -2.401 30.153 32.500 0.089 0.000 1.230 84 K HN 0.513 nan 8.250 nan 0.000 0.485 85 F N -1.724 118.256 119.950 0.049 0.000 3.058 85 F HA -0.258 4.268 4.527 -0.002 0.000 0.295 85 F C 1.010 176.834 175.800 0.039 0.000 0.875 85 F CA 1.517 59.549 58.000 0.053 0.000 1.150 85 F CB -1.986 37.050 39.000 0.060 0.000 1.175 85 F HN 0.633 nan 8.300 nan 0.000 0.599 86 G N 0.000 108.876 108.800 0.126 0.000 5.446 86 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 86 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 86 G CA 0.000 45.153 45.100 0.089 0.000 0.502 86 G HN 0.000 nan 8.290 nan 0.000 0.925