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 1xk4_1_L DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARLTWASHEK MH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.602 176.600 0.004 0.000 0.988 4 K CA 0.000 56.289 56.287 0.003 0.000 0.838 4 K CB 0.000 32.501 32.500 0.001 0.000 1.064 5 M N 3.370 122.972 119.600 0.004 0.000 2.252 5 M HA -0.006 4.474 4.480 0.000 0.000 0.348 5 M C 0.752 177.058 176.300 0.009 0.000 1.334 5 M CA 0.339 55.642 55.300 0.006 0.000 1.071 5 M CB 0.710 33.314 32.600 0.006 0.000 1.763 5 M HN 0.231 nan 8.290 nan 0.000 0.452 6 S N 2.750 118.457 115.700 0.010 0.000 2.617 6 S HA 0.032 4.502 4.470 0.000 0.000 0.259 6 S C 0.754 175.364 174.600 0.017 0.000 1.301 6 S CA -0.477 57.730 58.200 0.013 0.000 0.984 6 S CB 1.030 64.237 63.200 0.013 0.000 0.954 6 S HN 0.863 nan 8.310 nan 0.000 0.572 7 Q N -0.708 119.103 119.800 0.019 0.000 2.050 7 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 7 Q C 1.944 177.962 176.000 0.029 0.000 0.980 7 Q CA 1.419 57.236 55.803 0.024 0.000 0.840 7 Q CB -0.331 28.421 28.738 0.023 0.000 0.898 7 Q HN 0.733 nan 8.270 nan 0.000 0.424 8 L N 1.288 122.529 121.223 0.029 0.000 2.046 8 L HA -0.161 4.179 4.340 0.000 0.000 0.208 8 L C 1.823 178.715 176.870 0.037 0.000 1.077 8 L CA 1.932 56.792 54.840 0.034 0.000 0.747 8 L CB -0.435 41.642 42.059 0.030 0.000 0.896 8 L HN 0.250 nan 8.230 nan 0.000 0.432 9 E N -0.935 119.282 120.200 0.028 0.000 2.077 9 E HA -0.212 4.138 4.350 0.000 0.000 0.193 9 E C 2.300 178.917 176.600 0.029 0.000 0.989 9 E CA 1.096 57.511 56.400 0.025 0.000 0.800 9 E CB -0.115 29.594 29.700 0.015 0.000 0.746 9 E HN 0.437 nan 8.360 nan 0.000 0.452 10 R N 0.659 121.176 120.500 0.028 0.000 2.091 10 R HA -0.120 4.220 4.340 0.000 0.000 0.238 10 R C 2.027 178.354 176.300 0.045 0.000 1.136 10 R CA 1.318 57.437 56.100 0.031 0.000 0.959 10 R CB -0.224 30.092 30.300 0.027 0.000 0.856 10 R HN 0.176 nan 8.270 nan 0.000 0.437 11 N N 0.781 119.512 118.700 0.052 0.000 2.120 11 N HA -0.129 4.611 4.740 0.000 0.000 0.188 11 N C 1.866 177.430 175.510 0.090 0.000 1.024 11 N CA 1.206 54.296 53.050 0.068 0.000 0.852 11 N CB -0.200 38.327 38.487 0.066 0.000 1.003 11 N HN 0.226 nan 8.380 nan 0.000 0.424 12 I N 1.253 121.874 120.570 0.085 0.000 2.315 12 I HA -0.203 3.967 4.170 0.000 0.000 0.248 12 I C 2.448 178.626 176.117 0.103 0.000 1.117 12 I CA 0.912 62.278 61.300 0.110 0.000 1.404 12 I CB -0.142 37.908 38.000 0.084 0.000 1.071 12 I HN 0.220 nan 8.210 nan 0.000 0.419 13 E N 0.576 120.814 120.200 0.065 0.000 2.077 13 E HA -0.212 4.138 4.350 0.000 0.000 0.193 13 E C 2.019 178.667 176.600 0.080 0.000 0.989 13 E CA 1.808 58.237 56.400 0.048 0.000 0.800 13 E CB 0.077 29.792 29.700 0.025 0.000 0.746 13 E HN 0.374 nan 8.360 nan 0.000 0.452 14 T N 1.250 115.859 114.554 0.092 0.000 2.746 14 T HA -0.141 4.209 4.350 0.000 0.000 0.267 14 T C 1.880 176.687 174.700 0.178 0.000 1.039 14 T CA 1.438 63.605 62.100 0.111 0.000 1.142 14 T CB -0.199 68.725 68.868 0.093 0.000 0.866 14 T HN 0.196 nan 8.240 nan 0.000 0.444 15 I N 0.545 121.245 120.570 0.217 0.000 2.127 15 I HA -0.158 4.012 4.170 0.000 0.000 0.241 15 I C 2.283 178.666 176.117 0.442 0.000 1.075 15 I CA 1.401 62.909 61.300 0.347 0.000 1.334 15 I CB -0.450 37.764 38.000 0.357 0.000 1.040 15 I HN 0.209 nan 8.210 nan 0.000 0.405 16 I N 0.932 121.687 120.570 0.308 0.000 2.163 16 I HA -0.317 3.853 4.170 0.000 0.000 0.243 16 I C 2.064 178.326 176.117 0.242 0.000 1.085 16 I CA 1.505 62.915 61.300 0.184 0.000 1.347 16 I CB -0.505 37.444 38.000 -0.084 0.000 1.044 16 I HN 0.305 nan 8.210 nan 0.000 0.408 17 N N -0.015 118.791 118.700 0.176 0.000 2.396 17 N HA -0.089 4.651 4.740 0.000 0.000 0.180 17 N C 1.762 177.400 175.510 0.213 0.000 1.028 17 N CA 1.198 54.343 53.050 0.159 0.000 0.893 17 N CB -0.372 38.164 38.487 0.082 0.000 0.967 17 N HN 0.311 nan 8.380 nan 0.000 0.440 18 T N 0.381 115.088 114.554 0.254 0.000 2.770 18 T HA -0.037 4.313 4.350 0.000 0.000 0.263 18 T C 1.606 176.504 174.700 0.329 0.000 1.039 18 T CA 0.452 62.717 62.100 0.275 0.000 1.142 18 T CB -0.432 68.614 68.868 0.297 0.000 0.868 18 T HN 0.186 nan 8.240 nan 0.000 0.435 19 F N 1.573 121.631 119.950 0.181 0.000 2.091 19 F HA -0.246 4.281 4.527 0.000 0.000 0.299 19 F C 2.413 178.278 175.800 0.108 0.000 1.103 19 F CA 2.136 60.157 58.000 0.034 0.000 1.228 19 F CB -0.432 38.631 39.000 0.105 0.000 0.984 19 F HN 0.280 nan 8.300 nan 0.000 0.477 20 H N -0.428 118.792 119.070 0.249 0.000 2.353 20 H HA -0.188 4.368 4.556 0.000 0.000 0.300 20 H C 2.314 177.618 175.328 -0.040 0.000 1.090 20 H CA 2.037 58.146 56.048 0.102 0.000 1.327 20 H CB -0.419 29.411 29.762 0.113 0.000 1.383 20 H HN 0.314 nan 8.280 nan 0.000 0.508 21 Q N -0.041 119.752 119.800 -0.011 0.000 2.156 21 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 21 Q C 1.591 177.326 176.000 -0.442 0.000 0.995 21 Q CA 2.362 58.015 55.803 -0.251 0.000 0.877 21 Q CB -0.605 27.929 28.738 -0.340 0.000 0.920 21 Q HN 0.732 nan 8.270 nan 0.000 0.416 22 Y N -0.735 119.447 120.300 -0.196 0.000 2.389 22 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 22 Y C 2.650 178.375 175.900 -0.292 0.000 1.117 22 Y CA 0.793 58.759 58.100 -0.223 0.000 1.195 22 Y CB -0.388 37.942 38.460 -0.218 0.000 1.076 22 Y HN 0.283 nan 8.280 nan 0.000 0.548 23 S N -0.513 115.011 115.700 -0.294 0.000 2.370 23 S HA -0.192 4.278 4.470 0.000 0.000 0.226 23 S C 2.020 176.493 174.600 -0.212 0.000 1.033 23 S CA 1.295 59.297 58.200 -0.330 0.000 1.011 23 S CB -1.127 61.784 63.200 -0.483 0.000 0.852 23 S HN 0.265 nan 8.310 nan 0.000 0.457 24 V N 1.686 121.423 119.914 -0.296 0.000 3.141 24 V HA 0.024 4.144 4.120 0.000 0.000 0.265 24 V C 2.184 178.185 176.094 -0.155 0.000 1.126 24 V CA 1.312 63.463 62.300 -0.249 0.000 1.141 24 V CB -0.702 30.875 31.823 -0.411 0.000 0.743 24 V HN 0.486 nan 8.190 nan 0.000 0.492 25 K N -0.396 119.923 120.400 -0.137 0.000 2.097 25 K HA 0.034 4.354 4.320 0.000 0.000 0.206 25 K C 0.416 176.981 176.600 -0.059 0.000 1.049 25 K CA 0.797 57.031 56.287 -0.089 0.000 0.933 25 K CB 0.174 32.637 32.500 -0.062 0.000 0.717 25 K HN 0.277 nan 8.250 nan 0.000 0.442 26 L N -1.083 120.109 121.223 -0.052 0.000 2.556 26 L HA 0.295 4.635 4.340 0.000 0.000 0.257 26 L C -0.049 176.799 176.870 -0.037 0.000 0.955 26 L CA 0.430 55.246 54.840 -0.039 0.000 0.850 26 L CB 1.400 43.447 42.059 -0.021 0.000 1.398 26 L HN 0.531 nan 8.230 nan 0.000 0.412 27 G N 2.939 111.706 108.800 -0.056 0.000 2.553 27 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 27 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 27 G C -0.133 174.694 174.900 -0.122 0.000 1.277 27 G CA -0.141 44.910 45.100 -0.082 0.000 0.910 27 G HN 0.850 nan 8.290 nan 0.000 0.576 28 H N 2.192 121.260 119.070 -0.003 0.000 3.070 28 H HA 0.161 4.717 4.556 0.000 0.000 0.313 28 H C -1.136 174.190 175.328 -0.003 0.000 0.997 28 H CA 0.034 56.086 56.048 0.008 0.000 1.438 28 H CB 1.146 30.923 29.762 0.025 0.000 1.455 28 H HN 0.340 nan 8.280 nan 0.000 0.575 29 P HA -0.063 nan 4.420 nan 0.000 0.231 29 P C 0.725 178.061 177.300 0.060 0.000 1.168 29 P CA 0.934 64.049 63.100 0.025 0.000 0.779 29 P CB 0.465 32.178 31.700 0.021 0.000 0.844 30 D N -0.191 120.301 120.400 0.153 0.000 2.501 30 D HA 0.071 4.711 4.640 0.000 0.000 0.224 30 D C -0.065 176.447 176.300 0.353 0.000 1.202 30 D CA 0.061 54.220 54.000 0.265 0.000 0.829 30 D CB 0.182 41.121 40.800 0.232 0.000 1.023 30 D HN 0.087 nan 8.370 nan 0.000 0.499 31 T N -2.593 112.085 114.554 0.208 0.000 2.916 31 T HA 0.599 4.949 4.350 0.000 0.000 0.292 31 T C -0.217 174.457 174.700 -0.044 0.000 1.064 31 T CA -0.936 61.284 62.100 0.199 0.000 1.011 31 T CB 1.428 70.373 68.868 0.128 0.000 1.152 31 T HN -0.055 nan 8.240 nan 0.000 0.510 32 L N 3.162 124.330 121.223 -0.092 0.000 2.264 32 L HA 0.448 4.788 4.340 0.000 0.000 0.289 32 L C 0.459 177.320 176.870 -0.015 0.000 1.044 32 L CA -1.040 53.714 54.840 -0.144 0.000 0.807 32 L CB 0.831 42.794 42.059 -0.159 0.000 1.192 32 L HN 0.816 nan 8.230 nan 0.000 0.425 33 N N 1.701 120.404 118.700 0.006 0.000 2.366 33 N HA 0.039 4.779 4.740 0.000 0.000 0.277 33 N C 0.549 176.092 175.510 0.055 0.000 1.275 33 N CA -0.561 52.508 53.050 0.031 0.000 0.964 33 N CB 0.374 38.886 38.487 0.042 0.000 1.167 33 N HN 0.579 nan 8.380 nan 0.000 0.568 34 Q N -0.974 118.860 119.800 0.056 0.000 2.050 34 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 34 Q C 1.787 177.853 176.000 0.110 0.000 0.980 34 Q CA 2.053 57.911 55.803 0.093 0.000 0.840 34 Q CB -0.872 27.904 28.738 0.064 0.000 0.898 34 Q HN 0.839 nan 8.270 nan 0.000 0.424 35 G N 0.243 109.081 108.800 0.063 0.000 2.442 35 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 35 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 35 G C 1.045 175.960 174.900 0.025 0.000 1.141 35 G CA 0.992 46.117 45.100 0.041 0.000 0.763 35 G HN 0.455 nan 8.290 nan 0.000 0.554 36 E N -0.717 119.501 120.200 0.030 0.000 2.107 36 E HA -0.000 4.350 4.350 0.000 0.000 0.191 36 E C 2.009 178.555 176.600 -0.092 0.000 0.982 36 E CA 0.414 56.810 56.400 -0.007 0.000 0.809 36 E CB -0.180 29.516 29.700 -0.007 0.000 0.756 36 E HN 0.423 nan 8.360 nan 0.000 0.459 37 F N 2.180 122.043 119.950 -0.145 0.000 2.113 37 F HA -0.135 4.392 4.527 0.000 0.000 0.297 37 F C 1.813 177.538 175.800 -0.124 0.000 1.103 37 F CA 1.466 59.393 58.000 -0.122 0.000 1.248 37 F CB 0.037 39.021 39.000 -0.027 0.000 0.999 37 F HN -0.215 nan 8.300 nan 0.000 0.475 38 K N 0.018 120.376 120.400 -0.070 0.000 2.063 38 K HA -0.250 4.070 4.320 0.000 0.000 0.208 38 K C 2.137 178.588 176.600 -0.249 0.000 1.048 38 K CA 1.969 58.160 56.287 -0.160 0.000 0.928 38 K CB -0.361 32.126 32.500 -0.020 0.000 0.713 38 K HN 0.398 nan 8.250 nan 0.000 0.442 39 E N 0.952 121.000 120.200 -0.252 0.000 2.047 39 E HA -0.152 4.198 4.350 0.000 0.000 0.191 39 E C 2.072 178.335 176.600 -0.562 0.000 0.987 39 E CA 0.603 56.835 56.400 -0.279 0.000 0.799 39 E CB 0.007 29.629 29.700 -0.130 0.000 0.752 39 E HN 0.202 nan 8.360 nan 0.000 0.449 40 L N 0.308 120.948 121.223 -0.973 0.000 2.012 40 L HA -0.201 4.139 4.340 0.000 0.000 0.210 40 L C 2.249 178.838 176.870 -0.468 0.000 1.073 40 L CA 1.124 55.373 54.840 -0.985 0.000 0.748 40 L CB -0.092 41.471 42.059 -0.825 0.000 0.891 40 L HN 0.051 nan 8.230 nan 0.000 0.431 41 V N -0.170 119.451 119.914 -0.488 0.000 2.453 41 V HA -0.246 3.874 4.120 0.000 0.000 0.247 41 V C 2.646 178.611 176.094 -0.215 0.000 1.048 41 V CA 2.009 64.091 62.300 -0.363 0.000 1.049 41 V CB -0.704 30.809 31.823 -0.517 0.000 0.672 41 V HN 0.503 nan 8.190 nan 0.000 0.457 42 R N 0.043 120.417 120.500 -0.210 0.000 2.092 42 R HA -0.130 4.210 4.340 0.000 0.000 0.231 42 R C 2.225 178.476 176.300 -0.081 0.000 1.119 42 R CA 1.480 57.509 56.100 -0.118 0.000 0.970 42 R CB 0.019 30.260 30.300 -0.098 0.000 0.864 42 R HN 0.452 nan 8.270 nan 0.000 0.440 43 K N -0.665 119.681 120.400 -0.090 0.000 2.161 43 K HA 0.046 4.366 4.320 0.000 0.000 0.205 43 K C 1.296 177.880 176.600 -0.027 0.000 1.035 43 K CA 0.771 57.043 56.287 -0.026 0.000 0.970 43 K CB 0.224 32.751 32.500 0.046 0.000 0.866 43 K HN 0.165 nan 8.250 nan 0.000 0.461 44 D N 0.800 121.176 120.400 -0.040 0.000 2.347 44 D HA 0.020 4.660 4.640 0.000 0.000 0.213 44 D C 0.942 177.192 176.300 -0.083 0.000 0.985 44 D CA 0.729 54.715 54.000 -0.024 0.000 0.879 44 D CB 0.522 41.351 40.800 0.049 0.000 0.919 44 D HN 0.109 nan 8.370 nan 0.000 0.526 45 L N 1.320 122.488 121.223 -0.092 0.000 3.288 45 L HA 0.131 4.471 4.340 0.000 0.000 0.293 45 L C 1.912 178.757 176.870 -0.042 0.000 1.294 45 L CA -0.142 54.645 54.840 -0.088 0.000 1.006 45 L CB 0.480 42.515 42.059 -0.040 0.000 1.407 45 L HN -0.143 nan 8.230 nan 0.000 0.592 46 Q N -0.747 119.023 119.800 -0.050 0.000 2.226 46 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 46 Q C 0.901 176.912 176.000 0.018 0.000 0.975 46 Q CA 1.443 57.235 55.803 -0.018 0.000 0.866 46 Q CB -0.061 28.666 28.738 -0.020 0.000 0.915 46 Q HN 0.555 nan 8.270 nan 0.000 0.440 47 N N 0.150 118.868 118.700 0.029 0.000 2.349 47 N HA 0.060 4.800 4.740 0.000 0.000 0.180 47 N C 1.698 177.370 175.510 0.270 0.000 1.024 47 N CA 0.694 53.815 53.050 0.118 0.000 0.869 47 N CB -0.256 38.299 38.487 0.114 0.000 1.022 47 N HN 0.255 nan 8.380 nan 0.000 0.433 48 F N 1.205 121.156 119.950 0.003 0.000 2.234 48 F HA 0.052 4.579 4.527 0.000 0.000 0.299 48 F C 1.360 177.162 175.800 0.004 0.000 1.087 48 F CA 0.493 58.496 58.000 0.005 0.000 1.340 48 F CB 0.260 39.265 39.000 0.009 0.000 1.031 48 F HN -0.112 nan 8.300 nan 0.000 0.500 49 L N 0.100 121.437 121.223 0.191 0.000 3.154 49 L HA 0.118 4.458 4.340 0.000 0.000 0.266 49 L C 1.565 178.471 176.870 0.060 0.000 1.300 49 L CA -0.122 54.776 54.840 0.097 0.000 1.028 49 L CB 0.178 42.275 42.059 0.063 0.000 1.412 49 L HN 0.007 nan 8.230 nan 0.000 0.564 50 K N 1.344 121.785 120.400 0.068 0.000 2.009 50 K HA -0.249 4.071 4.320 0.000 0.000 0.210 50 K C 2.051 178.669 176.600 0.031 0.000 1.049 50 K CA 1.756 58.069 56.287 0.044 0.000 0.929 50 K CB 0.168 32.697 32.500 0.050 0.000 0.714 50 K HN 0.227 nan 8.250 nan 0.000 0.440 51 K N 0.445 120.864 120.400 0.032 0.000 2.026 51 K HA -0.198 4.122 4.320 0.000 0.000 0.208 51 K C 1.818 178.433 176.600 0.026 0.000 1.048 51 K CA 2.053 58.355 56.287 0.024 0.000 0.929 51 K CB 0.026 32.539 32.500 0.022 0.000 0.713 51 K HN 0.138 nan 8.250 nan 0.000 0.439 52 E N 0.624 120.844 120.200 0.033 0.000 2.106 52 E HA -0.098 4.252 4.350 0.000 0.000 0.192 52 E C 1.708 178.325 176.600 0.029 0.000 0.984 52 E CA 0.865 57.287 56.400 0.038 0.000 0.806 52 E CB -0.111 29.621 29.700 0.053 0.000 0.750 52 E HN 0.298 nan 8.360 nan 0.000 0.458 53 N N 0.770 119.480 118.700 0.017 0.000 2.348 53 N HA -0.151 4.589 4.740 0.000 0.000 0.185 53 N C 1.012 176.526 175.510 0.006 0.000 1.019 53 N CA 0.830 53.881 53.050 0.002 0.000 0.880 53 N CB 0.020 38.501 38.487 -0.010 0.000 0.965 53 N HN 0.214 nan 8.380 nan 0.000 0.437 54 K N 0.008 120.415 120.400 0.012 0.000 2.439 54 K HA -0.007 4.313 4.320 0.000 0.000 0.197 54 K C 0.266 176.874 176.600 0.013 0.000 1.041 54 K CA 0.292 56.585 56.287 0.011 0.000 0.970 54 K CB 0.127 32.634 32.500 0.011 0.000 0.773 54 K HN 0.011 nan 8.250 nan 0.000 0.479 55 N N 0.909 119.620 118.700 0.018 0.000 2.540 55 N HA 0.001 4.741 4.740 0.000 0.000 0.275 55 N C -0.051 175.478 175.510 0.031 0.000 1.053 55 N CA -0.143 52.920 53.050 0.022 0.000 0.876 55 N CB 1.506 40.006 38.487 0.021 0.000 1.284 55 N HN -0.005 nan 8.380 nan 0.000 0.518 56 E N 2.693 122.911 120.200 0.029 0.000 2.130 56 E HA -0.200 4.150 4.350 0.000 0.000 0.196 56 E C 0.691 177.326 176.600 0.058 0.000 0.998 56 E CA 1.493 57.916 56.400 0.039 0.000 0.806 56 E CB 0.328 30.046 29.700 0.031 0.000 0.738 56 E HN 0.530 nan 8.360 nan 0.000 0.459 57 K N -0.234 120.196 120.400 0.050 0.000 2.148 57 K HA -0.090 4.230 4.320 0.000 0.000 0.204 57 K C 2.087 178.740 176.600 0.087 0.000 1.050 57 K CA 1.147 57.470 56.287 0.060 0.000 0.942 57 K CB 0.104 32.625 32.500 0.034 0.000 0.724 57 K HN 0.044 nan 8.250 nan 0.000 0.446 58 V N 1.853 121.812 119.914 0.075 0.000 2.343 58 V HA -0.251 3.869 4.120 0.000 0.000 0.247 58 V C 2.172 178.358 176.094 0.154 0.000 1.051 58 V CA 1.400 63.761 62.300 0.102 0.000 1.036 58 V CB -0.407 31.458 31.823 0.070 0.000 0.654 58 V HN 0.270 nan 8.190 nan 0.000 0.451 59 I N 0.099 120.750 120.570 0.136 0.000 2.252 59 I HA -0.180 3.990 4.170 0.000 0.000 0.245 59 I C 2.509 178.785 176.117 0.264 0.000 1.102 59 I CA 1.470 62.883 61.300 0.190 0.000 1.385 59 I CB -1.255 36.811 38.000 0.110 0.000 1.064 59 I HN 0.450 nan 8.210 nan 0.000 0.414 60 E N -0.278 120.035 120.200 0.190 0.000 2.118 60 E HA -0.289 4.061 4.350 0.000 0.000 0.195 60 E C 2.147 178.826 176.600 0.131 0.000 0.992 60 E CA 1.437 57.930 56.400 0.154 0.000 0.804 60 E CB -0.250 29.519 29.700 0.115 0.000 0.741 60 E HN 0.524 nan 8.360 nan 0.000 0.458 61 H N 0.339 119.447 119.070 0.063 0.000 2.395 61 H HA -0.001 4.555 4.556 0.000 0.000 0.299 61 H C 1.868 177.218 175.328 0.036 0.000 1.070 61 H CA 1.284 57.354 56.048 0.037 0.000 1.356 61 H CB 0.020 29.802 29.762 0.034 0.000 1.401 61 H HN 0.067 nan 8.280 nan 0.000 0.524 62 I N -0.271 120.366 120.570 0.112 0.000 2.163 62 I HA -0.321 3.849 4.170 0.000 0.000 0.243 62 I C 2.663 178.738 176.117 -0.071 0.000 1.085 62 I CA 1.673 63.014 61.300 0.068 0.000 1.347 62 I CB -0.300 37.837 38.000 0.229 0.000 1.044 62 I HN 0.380 nan 8.210 nan 0.000 0.408 63 M N 0.668 120.199 119.600 -0.116 0.000 2.080 63 M HA -0.276 4.204 4.480 0.000 0.000 0.260 63 M C 2.168 178.296 176.300 -0.285 0.000 1.068 63 M CA 1.984 57.012 55.300 -0.453 0.000 1.109 63 M CB -0.153 32.151 32.600 -0.493 0.000 1.342 63 M HN 0.162 nan 8.290 nan 0.000 0.405 64 E N 0.252 120.333 120.200 -0.198 0.000 2.085 64 E HA -0.234 4.116 4.350 0.000 0.000 0.194 64 E C 1.553 178.024 176.600 -0.215 0.000 0.994 64 E CA 1.667 57.956 56.400 -0.185 0.000 0.801 64 E CB -0.185 29.414 29.700 -0.169 0.000 0.743 64 E HN 0.583 nan 8.360 nan 0.000 0.453 65 D N 0.461 120.693 120.400 -0.281 0.000 2.144 65 D HA -0.126 4.514 4.640 0.000 0.000 0.199 65 D C 1.916 178.126 176.300 -0.149 0.000 0.984 65 D CA 0.842 54.709 54.000 -0.220 0.000 0.834 65 D CB -0.117 40.548 40.800 -0.225 0.000 0.955 65 D HN 0.183 nan 8.370 nan 0.000 0.465 66 L N 0.249 121.376 121.223 -0.160 0.000 2.313 66 L HA -0.040 4.301 4.340 0.000 0.000 0.214 66 L C 0.827 177.625 176.870 -0.121 0.000 1.119 66 L CA 0.299 55.058 54.840 -0.134 0.000 0.809 66 L CB -0.036 41.926 42.059 -0.161 0.000 0.933 66 L HN -0.148 nan 8.230 nan 0.000 0.449 67 D N 0.254 120.572 120.400 -0.137 0.000 2.551 67 D HA -0.025 4.615 4.640 0.000 0.000 0.223 67 D C 1.473 177.727 176.300 -0.077 0.000 1.144 67 D CA 0.126 54.064 54.000 -0.103 0.000 1.025 67 D CB 0.510 41.242 40.800 -0.113 0.000 1.085 67 D HN 0.168 nan 8.370 nan 0.000 0.506 68 T N -0.341 114.175 114.554 -0.064 0.000 2.915 68 T HA -0.202 4.148 4.350 0.000 0.000 0.269 68 T C 1.340 176.015 174.700 -0.041 0.000 1.071 68 T CA 0.734 62.802 62.100 -0.052 0.000 1.132 68 T CB -0.170 68.670 68.868 -0.046 0.000 0.878 68 T HN 0.334 nan 8.240 nan 0.000 0.479 69 N N 1.678 120.355 118.700 -0.038 0.000 2.270 69 N HA 0.318 5.058 4.740 0.000 0.000 0.198 69 N C 0.964 176.454 175.510 -0.033 0.000 1.117 69 N CA 0.418 53.449 53.050 -0.032 0.000 0.845 69 N CB -0.238 38.232 38.487 -0.028 0.000 0.980 69 N HN 0.596 nan 8.380 nan 0.000 0.486 70 A N 1.082 123.878 122.820 -0.040 0.000 2.783 70 A HA -0.217 4.103 4.320 0.000 0.000 0.292 70 A C 0.613 178.178 177.584 -0.032 0.000 1.495 70 A CA 1.266 53.280 52.037 -0.037 0.000 0.787 70 A CB -2.246 16.736 19.000 -0.029 0.000 1.017 70 A HN 0.700 nan 8.150 nan 0.000 0.516 71 D N -1.081 119.296 120.400 -0.038 0.000 2.368 71 D HA 0.218 4.858 4.640 0.000 0.000 0.218 71 D C 0.630 176.910 176.300 -0.033 0.000 1.112 71 D CA 0.378 54.355 54.000 -0.037 0.000 0.834 71 D CB -0.269 40.500 40.800 -0.051 0.000 0.953 71 D HN 0.677 nan 8.370 nan 0.000 0.505 72 K N -0.892 119.488 120.400 -0.034 0.000 3.341 72 K HA -0.229 4.091 4.320 0.000 0.000 0.305 72 K C -0.448 176.137 176.600 -0.026 0.000 1.270 72 K CA 0.790 57.060 56.287 -0.027 0.000 0.897 72 K CB -1.756 30.740 32.500 -0.006 0.000 1.264 72 K HN 0.422 nan 8.250 nan 0.000 0.468 73 Q N 0.077 119.854 119.800 -0.037 0.000 2.423 73 Q HA 0.589 4.930 4.340 0.000 0.000 0.278 73 Q C -0.838 175.150 176.000 -0.021 0.000 1.097 73 Q CA -0.900 54.889 55.803 -0.022 0.000 0.809 73 Q CB 2.212 30.933 28.738 -0.028 0.000 1.391 73 Q HN 0.076 nan 8.270 nan 0.000 0.428 74 L N 2.150 123.381 121.223 0.013 0.000 2.265 74 L HA 0.405 4.745 4.340 0.000 0.000 0.289 74 L C 0.247 177.253 176.870 0.227 0.000 1.033 74 L CA -0.550 54.334 54.840 0.074 0.000 0.814 74 L CB 1.331 43.434 42.059 0.073 0.000 1.203 74 L HN 0.753 nan 8.230 nan 0.000 0.423 75 S N 1.894 117.699 115.700 0.175 0.000 2.617 75 S HA 0.100 4.570 4.470 0.000 0.000 0.259 75 S C 0.882 175.584 174.600 0.170 0.000 1.301 75 S CA -0.379 57.950 58.200 0.215 0.000 0.984 75 S CB 0.687 63.950 63.200 0.105 0.000 0.954 75 S HN 0.528 nan 8.310 nan 0.000 0.572 76 F N 1.461 121.291 119.950 -0.200 0.000 2.171 76 F HA 0.002 4.529 4.527 0.000 0.000 0.300 76 F C 2.112 177.839 175.800 -0.122 0.000 1.090 76 F CA 1.802 59.490 58.000 -0.520 0.000 1.293 76 F CB -0.583 38.011 39.000 -0.676 0.000 1.013 76 F HN 0.685 nan 8.300 nan 0.000 0.486 77 E N 0.507 120.717 120.200 0.016 0.000 2.085 77 E HA -0.233 4.117 4.350 0.000 0.000 0.194 77 E C 2.047 178.596 176.600 -0.085 0.000 0.994 77 E CA 2.001 58.385 56.400 -0.025 0.000 0.801 77 E CB -0.329 29.388 29.700 0.029 0.000 0.743 77 E HN 0.563 nan 8.360 nan 0.000 0.453 78 E N -0.517 119.660 120.200 -0.037 0.000 2.072 78 E HA -0.130 4.220 4.350 0.000 0.000 0.190 78 E C 1.807 178.388 176.600 -0.032 0.000 0.982 78 E CA 0.674 57.055 56.400 -0.031 0.000 0.803 78 E CB -0.211 29.485 29.700 -0.006 0.000 0.755 78 E HN 0.198 nan 8.360 nan 0.000 0.453 79 F N 1.622 121.475 119.950 -0.161 0.000 2.126 79 F HA -0.168 4.359 4.527 0.000 0.000 0.299 79 F C 2.047 177.708 175.800 -0.232 0.000 1.096 79 F CA 1.111 59.035 58.000 -0.126 0.000 1.255 79 F CB -0.086 38.892 39.000 -0.038 0.000 0.997 79 F HN -0.050 nan 8.300 nan 0.000 0.479 80 I N -0.258 120.030 120.570 -0.470 0.000 2.614 80 I HA -0.275 3.895 4.170 0.000 0.000 0.258 80 I C 1.909 177.834 176.117 -0.320 0.000 1.189 80 I CA 0.686 61.675 61.300 -0.519 0.000 1.462 80 I CB -0.110 37.577 38.000 -0.521 0.000 1.092 80 I HN 0.173 nan 8.210 nan 0.000 0.442 81 M N -0.325 119.131 119.600 -0.239 0.000 2.296 81 M HA -0.171 4.309 4.480 0.000 0.000 0.265 81 M C 2.193 178.398 176.300 -0.158 0.000 1.064 81 M CA 1.384 56.590 55.300 -0.157 0.000 1.109 81 M CB -0.901 31.630 32.600 -0.116 0.000 1.396 81 M HN 0.314 nan 8.290 nan 0.000 0.430 82 L N 0.555 121.642 121.223 -0.227 0.000 2.056 82 L HA -0.129 4.211 4.340 0.000 0.000 0.207 82 L C 2.171 178.932 176.870 -0.181 0.000 1.078 82 L CA 1.569 56.303 54.840 -0.178 0.000 0.749 82 L CB -0.498 41.452 42.059 -0.182 0.000 0.901 82 L HN 0.146 nan 8.230 nan 0.000 0.433 83 M N -0.315 119.093 119.600 -0.320 0.000 2.080 83 M HA -0.148 4.332 4.480 0.000 0.000 0.260 83 M C 2.444 178.717 176.300 -0.045 0.000 1.068 83 M CA 1.856 57.047 55.300 -0.181 0.000 1.109 83 M CB -1.783 30.690 32.600 -0.212 0.000 1.342 83 M HN 0.449 nan 8.290 nan 0.000 0.405 84 A N 0.172 122.955 122.820 -0.061 0.000 1.902 84 A HA -0.157 4.163 4.320 0.000 0.000 0.217 84 A C 2.351 179.969 177.584 0.057 0.000 1.181 84 A CA 1.517 53.555 52.037 0.001 0.000 0.623 84 A CB -0.601 18.379 19.000 -0.034 0.000 0.818 84 A HN 0.455 nan 8.150 nan 0.000 0.443 85 R N -1.160 119.356 120.500 0.027 0.000 2.081 85 R HA -0.089 4.251 4.340 0.000 0.000 0.235 85 R C 1.840 178.224 176.300 0.140 0.000 1.131 85 R CA 1.288 57.438 56.100 0.084 0.000 0.960 85 R CB -0.421 29.901 30.300 0.038 0.000 0.856 85 R HN 0.375 nan 8.270 nan 0.000 0.436 86 L N 0.166 121.446 121.223 0.095 0.000 2.141 86 L HA -0.106 4.235 4.340 0.000 0.000 0.209 86 L C 2.145 179.064 176.870 0.082 0.000 1.094 86 L CA 1.798 56.697 54.840 0.098 0.000 0.763 86 L CB -0.853 41.316 42.059 0.182 0.000 0.908 86 L HN 0.159 nan 8.230 nan 0.000 0.437 87 T N -1.614 113.020 114.554 0.133 0.000 2.777 87 T HA -0.239 4.111 4.350 0.000 0.000 0.266 87 T C 1.598 176.380 174.700 0.138 0.000 1.040 87 T CA 1.162 63.342 62.100 0.132 0.000 1.141 87 T CB -0.375 68.570 68.868 0.129 0.000 0.868 87 T HN 0.492 nan 8.240 nan 0.000 0.444 88 W N 2.118 123.418 121.300 -0.001 0.000 2.335 88 W HA -0.161 4.499 4.660 0.000 0.000 0.311 88 W C 2.446 178.992 176.519 0.045 0.000 1.213 88 W CA 1.324 58.681 57.345 0.019 0.000 1.274 88 W CB -0.460 28.999 29.460 -0.001 0.000 1.148 88 W HN 0.297 nan 8.180 nan 0.000 0.498 89 A N 0.119 122.944 122.820 0.007 0.000 1.902 89 A HA -0.219 4.101 4.320 0.000 0.000 0.217 89 A C 2.119 179.553 177.584 -0.250 0.000 1.181 89 A CA 2.176 54.131 52.037 -0.138 0.000 0.623 89 A CB -1.312 17.656 19.000 -0.055 0.000 0.818 89 A HN 0.336 nan 8.150 nan 0.000 0.443 90 S N -1.371 114.168 115.700 -0.268 0.000 2.356 90 S HA -0.230 4.240 4.470 0.000 0.000 0.223 90 S C 2.074 176.568 174.600 -0.176 0.000 1.032 90 S CA 1.475 59.492 58.200 -0.306 0.000 1.005 90 S CB -0.628 62.365 63.200 -0.346 0.000 0.867 90 S HN 0.766 nan 8.310 nan 0.000 0.449 91 H N 0.594 119.522 119.070 -0.237 0.000 2.387 91 H HA -0.060 4.496 4.556 0.000 0.000 0.299 91 H C 1.830 176.996 175.328 -0.271 0.000 1.099 91 H CA 1.801 57.701 56.048 -0.247 0.000 1.315 91 H CB -0.086 29.513 29.762 -0.271 0.000 1.380 91 H HN 0.405 nan 8.280 nan 0.000 0.513 92 E N 0.735 120.687 120.200 -0.414 0.000 2.158 92 E HA -0.115 4.235 4.350 0.000 0.000 0.191 92 E C 2.313 178.757 176.600 -0.260 0.000 0.982 92 E CA 0.691 56.847 56.400 -0.406 0.000 0.823 92 E CB -0.049 29.337 29.700 -0.524 0.000 0.766 92 E HN 0.522 nan 8.360 nan 0.000 0.468 93 K N 0.678 120.942 120.400 -0.227 0.000 2.155 93 K HA -0.019 4.301 4.320 0.000 0.000 0.203 93 K C 2.142 178.663 176.600 -0.133 0.000 1.052 93 K CA 0.789 56.973 56.287 -0.171 0.000 0.948 93 K CB -0.075 32.324 32.500 -0.168 0.000 0.728 93 K HN -0.045 nan 8.250 nan 0.000 0.448 94 M N 1.015 120.534 119.600 -0.136 0.000 2.106 94 M HA -0.160 4.320 4.480 0.000 0.000 0.259 94 M C 0.955 177.230 176.300 -0.042 0.000 1.068 94 M CA 1.446 56.685 55.300 -0.101 0.000 1.100 94 M CB -0.399 32.118 32.600 -0.137 0.000 1.351 94 M HN 0.422 nan 8.290 nan 0.000 0.404 95 H N 0.000 118.910 119.070 -0.267 0.000 2.539 95 H HA 0.000 4.556 4.556 0.000 0.000 0.296 95 H CA 0.000 55.925 56.048 -0.205 0.000 1.023 95 H CB 0.000 29.636 29.762 -0.210 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496