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 1l5p_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTITAVKGGV KKQLKFEDDQ TLFTVLTEAG LMSADDTCQG NKACGKCICK DATA SEQUENCE HVSGKVAAAE DDEKEFLEDQ PANARLACAI TLSGENDGAV FEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.342 174.900 -0.929 0.000 0.946 1 G CA 0.000 44.505 45.100 -0.991 0.000 0.502 2 T N 0.112 114.527 114.554 -0.232 0.000 2.916 2 T HA 0.636 4.985 4.350 -0.001 0.000 0.305 2 T C -0.847 174.056 174.700 0.339 0.000 1.119 2 T CA -0.113 62.047 62.100 0.100 0.000 1.008 2 T CB 1.588 70.469 68.868 0.022 0.000 1.129 2 T HN 1.145 nan 8.240 nan 0.000 0.480 3 I N -0.947 119.833 120.570 0.351 0.000 2.892 3 I HA 0.814 4.984 4.170 -0.001 0.000 0.306 3 I C -0.431 175.800 176.117 0.190 0.000 1.078 3 I CA -0.722 60.746 61.300 0.281 0.000 1.032 3 I CB 2.067 40.301 38.000 0.390 0.000 1.229 3 I HN 0.408 nan 8.210 nan 0.000 0.435 4 T N 3.081 117.712 114.554 0.129 0.000 2.758 4 T HA 0.794 5.143 4.350 -0.001 0.000 0.285 4 T C -0.214 174.568 174.700 0.137 0.000 0.981 4 T CA -0.451 61.707 62.100 0.097 0.000 0.965 4 T CB 1.211 70.101 68.868 0.037 0.000 0.927 4 T HN 0.899 nan 8.240 nan 0.000 0.448 5 A N 2.997 125.898 122.820 0.135 0.000 2.305 5 A HA 0.729 5.048 4.320 -0.001 0.000 0.322 5 A C -0.404 177.232 177.584 0.087 0.000 1.187 5 A CA -0.641 51.482 52.037 0.143 0.000 0.825 5 A CB 0.761 19.828 19.000 0.111 0.000 1.164 5 A HN 0.680 nan 8.150 nan 0.000 0.498 6 V N 3.469 123.433 119.914 0.083 0.000 2.349 6 V HA 0.389 4.508 4.120 -0.001 0.000 0.284 6 V C -0.003 176.118 176.094 0.045 0.000 1.014 6 V CA -0.412 61.919 62.300 0.052 0.000 0.826 6 V CB 1.082 32.929 31.823 0.040 0.000 1.009 6 V HN 0.882 nan 8.190 nan 0.000 0.431 7 K N 2.989 123.409 120.400 0.033 0.000 2.376 7 K HA 0.591 4.910 4.320 -0.001 0.000 0.257 7 K C 0.707 177.318 176.600 0.017 0.000 0.939 7 K CA -0.006 56.296 56.287 0.025 0.000 0.809 7 K CB 1.687 34.198 32.500 0.019 0.000 1.121 7 K HN 0.934 nan 8.250 nan 0.000 0.425 8 G N 2.684 111.494 108.800 0.015 0.000 2.350 8 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.298 8 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.298 8 G C 0.734 175.641 174.900 0.011 0.000 1.037 8 G CA 0.738 45.845 45.100 0.011 0.000 1.074 8 G HN 1.223 nan 8.290 nan 0.000 0.511 9 G N -2.890 105.917 108.800 0.012 0.000 2.205 9 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.269 9 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.269 9 G C 0.511 175.417 174.900 0.010 0.000 0.977 9 G CA 0.900 46.006 45.100 0.010 0.000 0.652 9 G HN 1.767 nan 8.290 nan 0.000 0.539 10 V N 1.191 121.113 119.914 0.012 0.000 2.370 10 V HA 0.384 4.503 4.120 -0.001 0.000 0.279 10 V C 0.630 176.735 176.094 0.017 0.000 1.029 10 V CA -0.801 61.506 62.300 0.012 0.000 0.870 10 V CB 1.596 33.425 31.823 0.011 0.000 0.984 10 V HN 0.259 nan 8.190 nan 0.000 0.451 11 K N 4.190 124.599 120.400 0.016 0.000 2.249 11 K HA 0.484 4.803 4.320 -0.001 0.000 0.280 11 K C -0.387 176.227 176.600 0.023 0.000 1.033 11 K CA -0.524 55.776 56.287 0.021 0.000 0.946 11 K CB 0.982 33.491 32.500 0.015 0.000 1.005 11 K HN 0.453 nan 8.250 nan 0.000 0.469 12 K N 3.411 123.830 120.400 0.032 0.000 2.637 12 K HA 0.110 4.429 4.320 -0.001 0.000 0.248 12 K C -0.962 175.665 176.600 0.046 0.000 0.971 12 K CA -0.672 55.635 56.287 0.032 0.000 0.858 12 K CB 1.721 34.238 32.500 0.028 0.000 1.170 12 K HN 0.528 nan 8.250 nan 0.000 0.443 13 Q N 3.736 123.561 119.800 0.040 0.000 2.304 13 Q HA 0.355 4.694 4.340 -0.001 0.000 0.260 13 Q C -0.078 175.956 176.000 0.056 0.000 0.965 13 Q CA -0.091 55.744 55.803 0.052 0.000 0.898 13 Q CB 1.059 29.819 28.738 0.037 0.000 1.196 13 Q HN 0.448 nan 8.270 nan 0.000 0.402 14 L N 1.317 122.591 121.223 0.086 0.000 2.381 14 L HA 0.499 4.838 4.340 -0.001 0.000 0.268 14 L C 0.173 177.111 176.870 0.114 0.000 0.997 14 L CA -0.900 53.992 54.840 0.088 0.000 0.818 14 L CB 2.016 44.132 42.059 0.096 0.000 1.310 14 L HN 0.287 nan 8.230 nan 0.000 0.416 15 K N 2.205 122.647 120.400 0.070 0.000 2.143 15 K HA 0.571 4.890 4.320 -0.001 0.000 0.272 15 K C -1.078 175.582 176.600 0.100 0.000 1.001 15 K CA -0.392 55.906 56.287 0.018 0.000 0.915 15 K CB 1.845 34.322 32.500 -0.040 0.000 1.047 15 K HN 0.431 nan 8.250 nan 0.000 0.458 16 F N -0.503 119.461 119.950 0.022 0.000 2.588 16 F HA 0.519 5.041 4.527 -0.008 0.000 0.314 16 F C -0.346 175.463 175.800 0.016 0.000 1.069 16 F CA -1.094 56.917 58.000 0.019 0.000 0.931 16 F CB 1.227 40.245 39.000 0.029 0.000 1.260 16 F HN 0.160 nan 8.300 nan 0.000 0.465 17 E N 1.820 122.179 120.200 0.265 0.000 2.179 17 E HA 0.186 4.535 4.350 -0.001 0.000 0.275 17 E C -0.826 175.953 176.600 0.298 0.000 0.945 17 E CA -0.572 55.921 56.400 0.156 0.000 0.792 17 E CB 1.464 31.214 29.700 0.084 0.000 1.125 17 E HN 0.678 nan 8.360 nan 0.000 0.397 18 D N 2.073 122.617 120.400 0.241 0.000 2.601 18 D HA -0.127 4.512 4.640 -0.001 0.000 0.229 18 D C -0.044 176.340 176.300 0.139 0.000 1.140 18 D CA 1.081 55.218 54.000 0.228 0.000 0.862 18 D CB 0.473 41.358 40.800 0.141 0.000 1.192 18 D HN 0.413 nan 8.370 nan 0.000 0.480 19 D N 0.611 121.069 120.400 0.098 0.000 3.077 19 D HA -0.173 4.466 4.640 -0.001 0.000 0.212 19 D C -0.024 176.301 176.300 0.041 0.000 1.125 19 D CA 0.941 54.971 54.000 0.050 0.000 0.970 19 D CB -0.867 39.959 40.800 0.045 0.000 1.110 19 D HN 0.513 nan 8.370 nan 0.000 0.419 20 Q N 0.142 119.977 119.800 0.058 0.000 2.230 20 Q HA 0.462 4.801 4.340 -0.001 0.000 0.248 20 Q C 0.494 176.486 176.000 -0.013 0.000 0.915 20 Q CA -0.211 55.620 55.803 0.045 0.000 0.900 20 Q CB 1.227 30.022 28.738 0.095 0.000 1.229 20 Q HN 0.308 nan 8.270 nan 0.000 0.439 21 T N -0.829 113.725 114.554 0.000 0.000 2.922 21 T HA 0.160 4.509 4.350 -0.001 0.000 0.285 21 T C 0.925 175.594 174.700 -0.051 0.000 1.005 21 T CA -0.788 61.296 62.100 -0.027 0.000 1.061 21 T CB 0.815 69.702 68.868 0.031 0.000 1.007 21 T HN 0.523 nan 8.240 nan 0.000 0.502 22 L N 1.500 122.643 121.223 -0.134 0.000 2.127 22 L HA 0.060 4.399 4.340 -0.001 0.000 0.211 22 L C 1.977 178.784 176.870 -0.106 0.000 1.089 22 L CA 1.626 56.342 54.840 -0.207 0.000 0.757 22 L CB -1.361 40.439 42.059 -0.432 0.000 0.899 22 L HN 0.837 nan 8.230 nan 0.000 0.434 23 F N -0.170 119.682 119.950 -0.164 0.000 2.095 23 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 23 F C 2.302 178.054 175.800 -0.080 0.000 1.104 23 F CA 2.295 60.224 58.000 -0.119 0.000 1.232 23 F CB -0.759 38.177 39.000 -0.106 0.000 0.987 23 F HN 0.055 nan 8.300 nan 0.000 0.475 24 T N 0.187 114.740 114.554 -0.002 0.000 2.708 24 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 24 T C 2.168 176.787 174.700 -0.135 0.000 1.037 24 T CA 1.734 63.786 62.100 -0.079 0.000 1.146 24 T CB -0.642 68.253 68.868 0.045 0.000 0.865 24 T HN 0.127 nan 8.240 nan 0.000 0.435 25 V N 1.607 121.474 119.914 -0.078 0.000 2.287 25 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 25 V C 2.507 178.545 176.094 -0.094 0.000 1.053 25 V CA 1.561 63.833 62.300 -0.047 0.000 1.027 25 V CB -0.667 31.160 31.823 0.007 0.000 0.646 25 V HN 0.440 nan 8.190 nan 0.000 0.447 26 L N -0.673 120.459 121.223 -0.150 0.000 2.027 26 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 26 L C 2.716 179.455 176.870 -0.218 0.000 1.074 26 L CA 2.184 56.929 54.840 -0.158 0.000 0.745 26 L CB -0.973 40.985 42.059 -0.168 0.000 0.898 26 L HN 0.355 nan 8.230 nan 0.000 0.433 27 T N -0.666 113.653 114.554 -0.391 0.000 2.746 27 T HA -0.219 4.131 4.350 -0.001 0.000 0.267 27 T C 1.658 176.211 174.700 -0.244 0.000 1.039 27 T CA 1.415 63.257 62.100 -0.430 0.000 1.142 27 T CB -0.045 68.294 68.868 -0.881 0.000 0.866 27 T HN 0.275 nan 8.240 nan 0.000 0.444 28 E N -0.382 119.699 120.200 -0.198 0.000 2.478 28 E HA 0.139 4.488 4.350 -0.001 0.000 0.198 28 E C 1.507 178.062 176.600 -0.075 0.000 1.046 28 E CA 0.436 56.770 56.400 -0.110 0.000 0.870 28 E CB 0.018 29.673 29.700 -0.077 0.000 0.818 28 E HN 0.493 nan 8.360 nan 0.000 0.527 29 A N -0.881 121.890 122.820 -0.081 0.000 2.431 29 A HA 0.402 4.721 4.320 -0.001 0.000 0.239 29 A C 1.513 179.068 177.584 -0.049 0.000 1.230 29 A CA 0.489 52.496 52.037 -0.049 0.000 0.928 29 A CB 0.214 19.195 19.000 -0.033 0.000 1.006 29 A HN 0.269 nan 8.150 nan 0.000 0.520 30 G N -0.287 108.473 108.800 -0.068 0.000 2.184 30 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.264 30 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.264 30 G C 0.895 175.764 174.900 -0.051 0.000 0.975 30 G CA 0.640 45.706 45.100 -0.056 0.000 0.642 30 G HN 0.517 nan 8.290 nan 0.000 0.536 31 L N -1.074 120.115 121.223 -0.057 0.000 2.341 31 L HA 0.445 4.784 4.340 -0.001 0.000 0.214 31 L C 1.396 178.234 176.870 -0.054 0.000 1.115 31 L CA 1.043 55.858 54.840 -0.041 0.000 0.820 31 L CB -0.000 42.042 42.059 -0.028 0.000 0.944 31 L HN 0.498 nan 8.230 nan 0.000 0.452 32 M N -0.407 119.136 119.600 -0.095 0.000 2.386 32 M HA 0.346 4.825 4.480 -0.001 0.000 0.293 32 M C -0.703 175.519 176.300 -0.130 0.000 1.120 32 M CA -0.254 54.984 55.300 -0.103 0.000 0.909 32 M CB 2.567 35.086 32.600 -0.136 0.000 1.661 32 M HN -0.167 nan 8.290 nan 0.000 0.452 33 S N 2.619 118.279 115.700 -0.067 0.000 2.554 33 S HA 0.724 5.193 4.470 -0.001 0.000 0.278 33 S C 0.493 175.094 174.600 0.002 0.000 1.242 33 S CA 0.034 58.206 58.200 -0.047 0.000 1.051 33 S CB 1.441 64.632 63.200 -0.014 0.000 0.986 33 S HN 0.820 nan 8.310 nan 0.000 0.502 34 A N 3.440 126.269 122.820 0.015 0.000 2.387 34 A HA 0.322 4.641 4.320 -0.001 0.000 0.234 34 A C -0.026 177.635 177.584 0.129 0.000 1.253 34 A CA -0.316 51.833 52.037 0.185 0.000 0.894 34 A CB -0.312 18.809 19.000 0.201 0.000 0.963 34 A HN 0.791 nan 8.150 nan 0.000 0.508 35 D N 1.042 121.480 120.400 0.063 0.000 2.389 35 D HA 0.332 4.971 4.640 -0.001 0.000 0.247 35 D C 0.070 176.390 176.300 0.034 0.000 1.128 35 D CA 0.527 54.550 54.000 0.039 0.000 0.884 35 D CB 0.466 41.279 40.800 0.020 0.000 1.194 35 D HN 0.136 nan 8.370 nan 0.000 0.441 36 D N 0.008 120.422 120.400 0.023 0.000 3.059 36 D HA -0.186 4.453 4.640 -0.001 0.000 0.220 36 D C -0.126 176.175 176.300 0.001 0.000 1.169 36 D CA 1.103 55.109 54.000 0.010 0.000 0.902 36 D CB -0.999 39.806 40.800 0.007 0.000 1.116 36 D HN 0.354 nan 8.370 nan 0.000 0.417 37 T N -0.896 113.663 114.554 0.009 0.000 2.950 37 T HA 0.376 4.725 4.350 -0.001 0.000 0.288 37 T C 1.627 176.291 174.700 -0.059 0.000 1.035 37 T CA -0.138 61.945 62.100 -0.028 0.000 1.028 37 T CB 1.126 70.004 68.868 0.015 0.000 1.109 37 T HN 0.229 nan 8.240 nan 0.000 0.514 38 C N 2.754 121.979 119.300 -0.125 0.000 2.536 38 C HA 0.258 4.717 4.460 -0.001 0.000 0.285 38 C C 0.850 175.745 174.990 -0.159 0.000 1.371 38 C CA -0.552 58.395 59.018 -0.119 0.000 1.675 38 C CB -1.805 25.863 27.740 -0.120 0.000 1.689 38 C HN 0.863 nan 8.230 nan 0.000 0.589 39 Q N 0.242 119.933 119.800 -0.180 0.000 2.463 39 Q HA -0.165 4.174 4.340 -0.001 0.000 0.299 39 Q C 0.981 176.722 176.000 -0.432 0.000 1.353 39 Q CA 1.285 56.992 55.803 -0.160 0.000 0.828 39 Q CB -2.196 26.540 28.738 -0.004 0.000 1.157 39 Q HN 1.778 nan 8.270 nan 0.000 0.436 40 G N 0.329 108.547 108.800 -0.971 0.000 2.225 40 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.264 40 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.264 40 G C 0.292 174.971 174.900 -0.368 0.000 1.060 40 G CA 0.279 44.866 45.100 -0.854 0.000 0.833 40 G HN 0.398 nan 8.290 nan 0.000 0.498 41 N N 0.544 119.070 118.700 -0.290 0.000 2.203 41 N HA 0.129 4.868 4.740 -0.001 0.000 0.207 41 N C 0.929 176.377 175.510 -0.103 0.000 1.130 41 N CA 0.286 53.246 53.050 -0.151 0.000 0.861 41 N CB 0.202 38.627 38.487 -0.104 0.000 1.005 41 N HN 0.647 nan 8.380 nan 0.000 0.507 42 K N -0.181 120.131 120.400 -0.147 0.000 3.148 42 K HA -0.234 4.085 4.320 -0.001 0.000 0.267 42 K C 0.278 176.949 176.600 0.117 0.000 0.996 42 K CA 0.579 56.837 56.287 -0.047 0.000 0.737 42 K CB -1.314 31.193 32.500 0.011 0.000 1.308 42 K HN 0.327 nan 8.250 nan 0.000 0.470 43 A N -0.970 121.867 122.820 0.028 0.000 2.141 43 A HA 0.062 4.381 4.320 -0.001 0.000 0.196 43 A C 1.755 179.442 177.584 0.173 0.000 1.502 43 A CA 0.399 52.549 52.037 0.188 0.000 1.075 43 A CB 0.066 19.108 19.000 0.071 0.000 1.217 43 A HN 0.697 nan 8.150 nan 0.000 0.477 44 C N -1.784 117.418 119.300 -0.164 0.000 2.551 44 C HA 0.497 4.956 4.460 -0.001 0.000 0.277 44 C C 1.916 176.571 174.990 -0.558 0.000 1.349 44 C CA 0.842 59.736 59.018 -0.206 0.000 1.750 44 C CB -0.535 27.112 27.740 -0.154 0.000 2.058 44 C HN 1.837 nan 8.230 nan 0.000 0.518 45 G N 1.265 109.435 108.800 -1.050 0.000 2.176 45 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.252 45 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.252 45 G C 0.580 175.201 174.900 -0.464 0.000 1.024 45 G CA 0.801 45.188 45.100 -1.189 0.000 0.755 45 G HN 0.689 nan 8.290 nan 0.000 0.507 46 K N -0.621 119.596 120.400 -0.306 0.000 2.354 46 K HA 0.177 4.496 4.320 -0.001 0.000 0.194 46 K C 2.218 178.773 176.600 -0.075 0.000 1.045 46 K CA 0.739 56.941 56.287 -0.142 0.000 1.026 46 K CB 0.115 32.563 32.500 -0.087 0.000 0.866 46 K HN 0.765 nan 8.250 nan 0.000 0.530 47 C N 1.668 120.916 119.300 -0.087 0.000 2.327 47 C HA 0.339 4.799 4.460 -0.001 0.000 0.401 47 C C 0.691 175.673 174.990 -0.015 0.000 1.297 47 C CA -1.432 57.602 59.018 0.026 0.000 1.628 47 C CB -2.009 25.787 27.740 0.093 0.000 1.787 47 C HN 0.114 nan 8.230 nan 0.000 0.590 48 I N 2.353 122.901 120.570 -0.036 0.000 2.710 48 I HA 0.213 4.383 4.170 -0.001 0.000 0.286 48 I C 0.956 177.075 176.117 0.004 0.000 1.181 48 I CA 0.801 62.089 61.300 -0.021 0.000 1.430 48 I CB -0.160 37.832 38.000 -0.012 0.000 1.367 48 I HN 0.815 nan 8.210 nan 0.000 0.577 49 C N 4.986 124.296 119.300 0.017 0.000 3.332 49 C HA 0.681 5.141 4.460 -0.001 0.000 0.329 49 C C -0.824 174.227 174.990 0.102 0.000 1.434 49 C CA -1.183 57.863 59.018 0.047 0.000 1.314 49 C CB 1.983 29.727 27.740 0.007 0.000 1.664 49 C HN 0.788 nan 8.230 nan 0.000 0.457 50 K N 0.566 121.063 120.400 0.162 0.000 2.376 50 K HA 0.399 4.718 4.320 -0.001 0.000 0.257 50 K C -0.717 176.074 176.600 0.319 0.000 0.939 50 K CA -0.118 56.282 56.287 0.188 0.000 0.809 50 K CB 0.974 33.541 32.500 0.112 0.000 1.121 50 K HN 0.842 nan 8.250 nan 0.000 0.425 51 H N 3.784 122.985 119.070 0.217 0.000 2.846 51 H HA 0.090 4.644 4.556 -0.004 0.000 0.278 51 H C 0.344 175.681 175.328 0.015 0.000 1.117 51 H CA -0.316 55.847 56.048 0.191 0.000 1.406 51 H CB 0.981 30.873 29.762 0.216 0.000 1.445 51 H HN 0.491 nan 8.280 nan 0.000 0.469 52 V N 2.908 122.704 119.914 -0.197 0.000 3.431 52 V HA 0.214 4.333 4.120 -0.001 0.000 0.253 52 V C 0.156 176.047 176.094 -0.339 0.000 1.184 52 V CA 0.830 62.987 62.300 -0.237 0.000 1.104 52 V CB 0.709 32.467 31.823 -0.107 0.000 0.799 52 V HN 0.533 nan 8.190 nan 0.000 0.462 53 S N -1.485 113.968 115.700 -0.412 0.000 2.570 53 S HA 0.694 5.163 4.470 -0.001 0.000 0.270 53 S C -0.273 174.210 174.600 -0.196 0.000 1.149 53 S CA 0.228 58.252 58.200 -0.294 0.000 0.837 53 S CB 1.297 64.392 63.200 -0.175 0.000 1.124 53 S HN 1.934 nan 8.310 nan 0.000 0.465 54 G N 2.343 111.099 108.800 -0.074 0.000 2.756 54 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.678 54 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.678 54 G C -1.369 173.641 174.900 0.184 0.000 1.349 54 G CA -0.747 44.377 45.100 0.041 0.000 0.847 54 G HN 0.743 nan 8.290 nan 0.000 0.548 55 K N -0.287 120.181 120.400 0.114 0.000 2.312 55 K HA 0.551 4.870 4.320 -0.001 0.000 0.287 55 K C -0.216 176.412 176.600 0.047 0.000 1.062 55 K CA -0.385 55.961 56.287 0.099 0.000 0.934 55 K CB 1.431 33.966 32.500 0.059 0.000 1.027 55 K HN 0.539 nan 8.250 nan 0.000 0.478 56 V N 2.285 122.200 119.914 0.002 0.000 2.711 56 V HA 0.291 4.410 4.120 -0.001 0.000 0.304 56 V C -0.319 175.740 176.094 -0.058 0.000 1.097 56 V CA -1.380 60.842 62.300 -0.130 0.000 0.906 56 V CB 1.742 33.275 31.823 -0.483 0.000 1.015 56 V HN 0.920 nan 8.190 nan 0.000 0.427 57 A N 3.518 126.314 122.820 -0.040 0.000 2.567 57 A HA 0.554 4.873 4.320 -0.001 0.000 0.240 57 A C 1.002 178.580 177.584 -0.009 0.000 1.053 57 A CA 0.723 52.751 52.037 -0.015 0.000 0.755 57 A CB 0.019 19.008 19.000 -0.018 0.000 0.978 57 A HN 1.818 nan 8.150 nan 0.000 0.507 58 A N 2.347 125.174 122.820 0.012 0.000 2.587 58 A HA 0.448 4.767 4.320 -0.001 0.000 0.233 58 A C 1.028 178.620 177.584 0.013 0.000 1.049 58 A CA 0.382 52.432 52.037 0.022 0.000 0.754 58 A CB -0.364 18.651 19.000 0.024 0.000 0.977 58 A HN 2.323 nan 8.150 nan 0.000 0.509 59 A N 2.294 125.126 122.820 0.021 0.000 2.425 59 A HA 0.496 4.815 4.320 -0.001 0.000 0.249 59 A C 0.743 178.336 177.584 0.015 0.000 1.084 59 A CA -0.112 51.936 52.037 0.018 0.000 0.781 59 A CB 0.061 19.080 19.000 0.032 0.000 1.019 59 A HN 0.948 nan 8.150 nan 0.000 0.490 60 E N 1.783 121.990 120.200 0.011 0.000 2.312 60 E HA 0.087 4.436 4.350 -0.001 0.000 0.259 60 E C -0.570 176.035 176.600 0.008 0.000 1.122 60 E CA -0.480 55.925 56.400 0.007 0.000 0.922 60 E CB 0.363 30.064 29.700 0.003 0.000 1.109 60 E HN 0.569 nan 8.360 nan 0.000 0.442 61 D N 1.031 121.430 120.400 -0.001 0.000 2.149 61 D HA -0.215 4.424 4.640 -0.001 0.000 0.194 61 D C 1.394 177.682 176.300 -0.020 0.000 1.001 61 D CA 2.048 56.041 54.000 -0.010 0.000 0.849 61 D CB -0.230 40.560 40.800 -0.017 0.000 0.939 61 D HN 0.674 nan 8.370 nan 0.000 0.449 62 D N 0.467 120.857 120.400 -0.017 0.000 2.178 62 D HA -0.180 4.459 4.640 -0.001 0.000 0.202 62 D C 1.791 178.097 176.300 0.010 0.000 0.974 62 D CA 0.919 54.901 54.000 -0.030 0.000 0.841 62 D CB -0.558 40.233 40.800 -0.016 0.000 0.953 62 D HN 0.376 nan 8.370 nan 0.000 0.478 63 E N 0.905 121.140 120.200 0.058 0.000 2.046 63 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 63 E C 1.981 178.652 176.600 0.118 0.000 0.982 63 E CA 0.561 57.039 56.400 0.129 0.000 0.800 63 E CB 0.082 29.828 29.700 0.076 0.000 0.756 63 E HN 0.116 nan 8.360 nan 0.000 0.449 64 K N 0.483 120.914 120.400 0.052 0.000 2.218 64 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 64 K C 1.996 178.606 176.600 0.016 0.000 1.046 64 K CA 1.104 57.414 56.287 0.038 0.000 0.933 64 K CB -0.039 32.470 32.500 0.015 0.000 0.728 64 K HN 0.256 nan 8.250 nan 0.000 0.454 65 E N -0.417 119.757 120.200 -0.043 0.000 2.153 65 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 65 E C 1.580 178.107 176.600 -0.121 0.000 0.988 65 E CA 0.965 57.284 56.400 -0.135 0.000 0.811 65 E CB -0.025 29.512 29.700 -0.270 0.000 0.746 65 E HN 0.348 nan 8.360 nan 0.000 0.466 66 F N -0.149 119.794 119.950 -0.011 0.000 2.710 66 F HA 0.046 4.573 4.527 -0.001 0.000 0.298 66 F C 1.687 177.485 175.800 -0.004 0.000 1.137 66 F CA 0.178 58.172 58.000 -0.011 0.000 1.444 66 F CB 0.406 39.395 39.000 -0.019 0.000 1.111 66 F HN -0.067 nan 8.300 nan 0.000 0.580 67 L N -1.124 120.203 121.223 0.172 0.000 2.728 67 L HA 0.143 4.483 4.340 -0.001 0.000 0.238 67 L C 1.548 178.460 176.870 0.070 0.000 1.143 67 L CA 0.096 55.001 54.840 0.109 0.000 0.937 67 L CB -0.218 41.895 42.059 0.090 0.000 1.225 67 L HN 0.034 nan 8.230 nan 0.000 0.507 68 E N 0.792 121.026 120.200 0.056 0.000 2.077 68 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 68 E C 0.563 177.183 176.600 0.034 0.000 0.989 68 E CA 1.152 57.572 56.400 0.033 0.000 0.800 68 E CB 0.154 29.862 29.700 0.014 0.000 0.746 68 E HN 0.402 nan 8.360 nan 0.000 0.452 69 D N 0.118 120.543 120.400 0.043 0.000 2.395 69 D HA 0.070 4.709 4.640 -0.001 0.000 0.226 69 D C 0.030 176.355 176.300 0.040 0.000 1.146 69 D CA 0.274 54.296 54.000 0.037 0.000 0.830 69 D CB 0.397 41.220 40.800 0.037 0.000 0.958 69 D HN 0.019 nan 8.370 nan 0.000 0.501 70 Q N 0.370 120.197 119.800 0.046 0.000 2.297 70 Q HA 0.449 4.789 4.340 -0.001 0.000 0.269 70 Q C -2.289 173.734 176.000 0.039 0.000 1.051 70 Q CA -1.901 53.928 55.803 0.044 0.000 0.869 70 Q CB 0.979 29.749 28.738 0.054 0.000 1.346 70 Q HN -0.056 nan 8.270 nan 0.000 0.457 71 P HA 0.036 nan 4.420 nan 0.000 0.267 71 P C 0.013 177.337 177.300 0.039 0.000 1.200 71 P CA 0.234 63.355 63.100 0.034 0.000 0.772 71 P CB 0.494 32.214 31.700 0.033 0.000 0.855 72 A N 2.982 125.822 122.820 0.033 0.000 1.997 72 A HA -0.239 4.081 4.320 -0.001 0.000 0.221 72 A C 1.334 178.946 177.584 0.047 0.000 1.172 72 A CA 2.161 54.219 52.037 0.035 0.000 0.645 72 A CB -1.114 17.901 19.000 0.025 0.000 0.813 72 A HN 0.754 nan 8.150 nan 0.000 0.454 73 N N -0.668 118.063 118.700 0.051 0.000 2.273 73 N HA 0.436 5.176 4.740 -0.001 0.000 0.231 73 N C 0.019 175.592 175.510 0.105 0.000 1.134 73 N CA 0.405 53.500 53.050 0.075 0.000 0.856 73 N CB -0.451 38.063 38.487 0.046 0.000 1.068 73 N HN 0.366 nan 8.380 nan 0.000 0.510 74 A N 0.754 123.625 122.820 0.085 0.000 2.371 74 A HA 0.711 5.030 4.320 -0.001 0.000 0.257 74 A C 0.209 177.845 177.584 0.087 0.000 1.089 74 A CA -0.331 51.756 52.037 0.083 0.000 0.794 74 A CB 0.694 19.730 19.000 0.060 0.000 1.029 74 A HN 0.243 nan 8.150 nan 0.000 0.488 75 R N 0.528 121.072 120.500 0.073 0.000 2.710 75 R HA 0.407 4.746 4.340 -0.001 0.000 0.270 75 R C -1.587 174.711 176.300 -0.005 0.000 1.021 75 R CA -0.735 55.391 56.100 0.043 0.000 0.889 75 R CB 1.276 31.606 30.300 0.050 0.000 1.243 75 R HN 0.680 nan 8.270 nan 0.000 0.464 76 L N 1.787 122.992 121.223 -0.029 0.000 2.265 76 L HA 0.290 4.629 4.340 -0.001 0.000 0.288 76 L C 1.545 178.360 176.870 -0.091 0.000 1.058 76 L CA -0.241 54.554 54.840 -0.073 0.000 0.809 76 L CB 1.518 43.520 42.059 -0.095 0.000 1.179 76 L HN 0.841 nan 8.230 nan 0.000 0.429 77 A N 2.729 125.501 122.820 -0.080 0.000 1.940 77 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 77 A C 2.150 179.706 177.584 -0.048 0.000 1.176 77 A CA 1.926 53.905 52.037 -0.096 0.000 0.631 77 A CB -0.794 18.196 19.000 -0.017 0.000 0.814 77 A HN 0.987 nan 8.150 nan 0.000 0.446 78 C N -1.997 117.276 119.300 -0.045 0.000 2.491 78 C HA 0.512 4.971 4.460 -0.001 0.000 0.277 78 C C 2.352 177.281 174.990 -0.102 0.000 1.455 78 C CA 0.173 59.130 59.018 -0.102 0.000 1.758 78 C CB -1.372 26.139 27.740 -0.381 0.000 1.745 78 C HN 0.645 nan 8.230 nan 0.000 0.558 79 A N 0.018 122.782 122.820 -0.093 0.000 2.275 79 A HA 0.502 4.821 4.320 -0.001 0.000 0.212 79 A C 0.659 178.199 177.584 -0.073 0.000 1.201 79 A CA 0.100 52.097 52.037 -0.068 0.000 0.843 79 A CB -0.304 18.671 19.000 -0.042 0.000 0.873 79 A HN 0.666 nan 8.150 nan 0.000 0.492 80 I N 1.042 121.550 120.570 -0.103 0.000 2.328 80 I HA 0.182 4.352 4.170 -0.001 0.000 0.287 80 I C -0.524 175.517 176.117 -0.126 0.000 1.012 80 I CA -0.051 61.172 61.300 -0.128 0.000 1.195 80 I CB 1.893 39.769 38.000 -0.207 0.000 1.350 80 I HN -0.112 nan 8.210 nan 0.000 0.464 81 T N 7.625 122.120 114.554 -0.099 0.000 2.738 81 T HA 0.447 4.796 4.350 -0.001 0.000 0.298 81 T C 0.124 174.747 174.700 -0.129 0.000 0.962 81 T CA -0.439 61.607 62.100 -0.089 0.000 0.972 81 T CB 0.255 69.095 68.868 -0.047 0.000 0.928 81 T HN 0.259 nan 8.240 nan 0.000 0.474 82 L N 3.655 124.753 121.223 -0.207 0.000 2.416 82 L HA 0.487 4.826 4.340 -0.001 0.000 0.272 82 L C 0.859 177.617 176.870 -0.186 0.000 1.161 82 L CA -0.110 54.488 54.840 -0.404 0.000 0.845 82 L CB 0.595 42.118 42.059 -0.893 0.000 1.119 82 L HN 0.686 nan 8.230 nan 0.000 0.464 83 S N 0.856 116.491 115.700 -0.108 0.000 2.720 83 S HA 0.509 4.978 4.470 -0.001 0.000 0.287 83 S C 0.858 175.656 174.600 0.331 0.000 1.168 83 S CA -0.194 58.108 58.200 0.169 0.000 0.832 83 S CB 1.197 64.444 63.200 0.078 0.000 1.166 83 S HN 0.689 nan 8.310 nan 0.000 0.493 84 G N 0.771 109.740 108.800 0.281 0.000 2.475 84 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.220 84 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.220 84 G C 1.048 176.067 174.900 0.198 0.000 1.125 84 G CA 0.863 46.107 45.100 0.239 0.000 0.755 84 G HN 0.773 nan 8.290 nan 0.000 0.565 85 E N 0.728 121.007 120.200 0.133 0.000 2.265 85 E HA -0.092 4.258 4.350 -0.001 0.000 0.196 85 E C 1.729 178.385 176.600 0.094 0.000 0.996 85 E CA 0.780 57.235 56.400 0.090 0.000 0.832 85 E CB -0.211 29.522 29.700 0.055 0.000 0.756 85 E HN 0.619 nan 8.360 nan 0.000 0.491 86 N N 0.853 119.618 118.700 0.108 0.000 2.336 86 N HA -0.034 4.705 4.740 -0.001 0.000 0.189 86 N C -0.097 175.530 175.510 0.194 0.000 1.113 86 N CA -0.117 52.975 53.050 0.070 0.000 0.858 86 N CB 0.236 38.663 38.487 -0.101 0.000 0.970 86 N HN 0.001 nan 8.380 nan 0.000 0.471 87 D N -0.043 120.546 120.400 0.316 0.000 2.434 87 D HA 0.214 4.854 4.640 -0.001 0.000 0.252 87 D C 1.267 177.670 176.300 0.172 0.000 1.185 87 D CA 1.225 55.422 54.000 0.329 0.000 0.886 87 D CB 0.106 41.026 40.800 0.199 0.000 1.148 87 D HN 0.328 nan 8.370 nan 0.000 0.483 88 G N 2.418 111.315 108.800 0.161 0.000 2.176 88 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.232 88 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.232 88 G C 0.476 175.383 174.900 0.012 0.000 0.986 88 G CA 0.035 45.178 45.100 0.072 0.000 0.643 88 G HN 0.901 nan 8.290 nan 0.000 0.522 89 A N -0.299 122.520 122.820 -0.002 0.000 2.445 89 A HA 0.658 4.978 4.320 -0.001 0.000 0.242 89 A C 0.383 177.754 177.584 -0.356 0.000 1.075 89 A CA 0.699 52.623 52.037 -0.188 0.000 0.777 89 A CB 0.920 19.785 19.000 -0.225 0.000 1.013 89 A HN 1.218 nan 8.150 nan 0.000 0.493 90 V N 1.914 121.519 119.914 -0.515 0.000 2.540 90 V HA 0.581 4.700 4.120 -0.001 0.000 0.302 90 V C -0.932 174.804 176.094 -0.597 0.000 1.035 90 V CA -0.184 61.873 62.300 -0.405 0.000 0.873 90 V CB 1.091 32.806 31.823 -0.179 0.000 0.992 90 V HN 0.705 nan 8.190 nan 0.000 0.428 91 F N 1.472 121.466 119.950 0.073 0.000 2.551 91 F HA 0.573 5.105 4.527 0.009 0.000 0.316 91 F C 0.381 176.205 175.800 0.040 0.000 1.089 91 F CA -0.721 57.321 58.000 0.070 0.000 0.915 91 F CB 1.883 40.919 39.000 0.059 0.000 1.186 91 F HN 0.364 nan 8.300 nan 0.000 0.456 92 E N 2.732 123.060 120.200 0.213 0.000 2.166 92 E HA 0.497 4.846 4.350 -0.001 0.000 0.275 92 E C -1.067 175.598 176.600 0.109 0.000 0.941 92 E CA -0.740 55.732 56.400 0.120 0.000 0.784 92 E CB 2.330 32.076 29.700 0.076 0.000 1.115 92 E HN 0.348 nan 8.360 nan 0.000 0.399 93 L N 0.000 121.269 121.223 0.077 0.000 2.949 93 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 93 L CA 0.000 54.871 54.840 0.051 0.000 0.813 93 L CB 0.000 42.081 42.059 0.036 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502