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 3ivp_1_C DATA FIRST_RESID 6 DATA SEQUENCE DKYDFRALGL AIKEARKKQG LTREQVGAXI EIDPRYLTNI ENKGQHPSLQ DATA SEQUENCE VLYDLVSLLN VSVDEFFLPA SSQVKSTKRR QLENKIDNFT DADLVIXESV DATA SEQUENCE ADGIVKSKEV G 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.334 176.300 0.057 0.000 2.045 6 D CA 0.000 54.020 54.000 0.033 0.000 0.868 6 D CB 0.000 40.815 40.800 0.026 0.000 0.688 7 K N -0.366 120.071 120.400 0.062 0.000 2.295 7 K HA 0.360 4.680 4.320 -0.000 0.000 0.270 7 K C -0.344 176.360 176.600 0.174 0.000 1.011 7 K CA -0.660 55.697 56.287 0.117 0.000 0.953 7 K CB 0.416 32.953 32.500 0.062 0.000 0.956 7 K HN 0.388 nan 8.250 nan 0.000 0.477 8 Y N 1.878 122.267 120.300 0.148 0.000 2.620 8 Y HA -0.013 4.537 4.550 -0.000 0.000 0.330 8 Y C -0.265 175.779 175.900 0.240 0.000 1.186 8 Y CA 0.121 58.287 58.100 0.111 0.000 1.467 8 Y CB 0.528 38.966 38.460 -0.036 0.000 1.262 8 Y HN 0.816 nan 8.280 nan 0.000 0.550 9 D N 6.258 126.318 120.400 -0.568 0.000 2.441 9 D HA -0.030 4.610 4.640 -0.000 0.000 0.221 9 D C 0.215 176.152 176.300 -0.606 0.000 1.156 9 D CA -0.146 53.635 54.000 -0.365 0.000 0.896 9 D CB -0.370 40.295 40.800 -0.225 0.000 1.028 9 D HN 0.620 nan 8.370 nan 0.000 0.509 10 F N 3.657 123.415 119.950 -0.320 0.000 2.699 10 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 10 F C 1.828 177.583 175.800 -0.074 0.000 1.154 10 F CA 0.532 58.474 58.000 -0.096 0.000 1.457 10 F CB 0.210 39.290 39.000 0.134 0.000 1.106 10 F HN 0.293 nan 8.300 nan 0.000 0.585 11 R N -0.181 120.261 120.500 -0.098 0.000 2.096 11 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 11 R C 2.522 178.698 176.300 -0.208 0.000 1.127 11 R CA 1.225 57.267 56.100 -0.098 0.000 0.968 11 R CB -0.687 29.599 30.300 -0.023 0.000 0.861 11 R HN 0.335 nan 8.270 nan 0.000 0.440 12 A N 1.164 123.866 122.820 -0.197 0.000 1.902 12 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 12 A C 2.046 179.306 177.584 -0.539 0.000 1.181 12 A CA 1.117 53.067 52.037 -0.145 0.000 0.623 12 A CB -0.449 18.637 19.000 0.143 0.000 0.818 12 A HN 0.237 nan 8.150 nan 0.000 0.443 13 L N 0.199 120.825 121.223 -0.994 0.000 2.056 13 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 13 L C 2.371 178.641 176.870 -0.999 0.000 1.078 13 L CA 2.270 56.205 54.840 -1.509 0.000 0.749 13 L CB -1.282 39.998 42.059 -1.299 0.000 0.901 13 L HN 0.294 nan 8.230 nan 0.000 0.433 14 G N -0.191 108.010 108.800 -0.997 0.000 2.469 14 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 14 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 14 G C 1.593 176.359 174.900 -0.224 0.000 1.150 14 G CA 1.136 45.999 45.100 -0.395 0.000 0.763 14 G HN 0.418 nan 8.290 nan 0.000 0.561 15 L N 1.248 122.334 121.223 -0.229 0.000 2.056 15 L HA 0.216 4.556 4.340 -0.000 0.000 0.207 15 L C 3.092 179.890 176.870 -0.120 0.000 1.078 15 L CA 1.980 56.745 54.840 -0.125 0.000 0.749 15 L CB -0.737 41.274 42.059 -0.079 0.000 0.901 15 L HN 0.244 nan 8.230 nan 0.000 0.433 16 A N -0.357 122.346 122.820 -0.194 0.000 1.902 16 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 16 A C 2.279 179.797 177.584 -0.110 0.000 1.181 16 A CA 2.058 54.026 52.037 -0.115 0.000 0.623 16 A CB -0.836 18.085 19.000 -0.132 0.000 0.818 16 A HN 0.487 nan 8.150 nan 0.000 0.443 17 I N -0.548 119.923 120.570 -0.165 0.000 2.179 17 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 17 I C 2.567 178.646 176.117 -0.063 0.000 1.088 17 I CA 2.006 63.244 61.300 -0.103 0.000 1.357 17 I CB -0.220 37.726 38.000 -0.091 0.000 1.051 17 I HN 0.406 nan 8.210 nan 0.000 0.409 18 K N 1.139 121.504 120.400 -0.059 0.000 2.057 18 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 18 K C 1.946 178.528 176.600 -0.029 0.000 1.050 18 K CA 1.530 57.795 56.287 -0.036 0.000 0.935 18 K CB -0.004 32.479 32.500 -0.029 0.000 0.715 18 K HN 0.311 nan 8.250 nan 0.000 0.439 19 E N 0.130 120.312 120.200 -0.031 0.000 2.051 19 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 19 E C 2.061 178.651 176.600 -0.016 0.000 0.991 19 E CA 1.128 57.518 56.400 -0.017 0.000 0.799 19 E CB -0.190 29.505 29.700 -0.009 0.000 0.748 19 E HN 0.454 nan 8.360 nan 0.000 0.449 20 A N 1.736 124.544 122.820 -0.020 0.000 1.908 20 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 20 A C 2.124 179.695 177.584 -0.023 0.000 1.181 20 A CA 1.800 53.825 52.037 -0.020 0.000 0.627 20 A CB -0.597 18.388 19.000 -0.025 0.000 0.818 20 A HN 0.120 nan 8.150 nan 0.000 0.445 21 R N -0.111 120.373 120.500 -0.027 0.000 2.096 21 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 21 R C 2.106 178.395 176.300 -0.018 0.000 1.139 21 R CA 2.099 58.184 56.100 -0.025 0.000 0.952 21 R CB -0.269 30.015 30.300 -0.027 0.000 0.854 21 R HN 0.541 nan 8.270 nan 0.000 0.436 22 K N 0.210 120.601 120.400 -0.015 0.000 2.097 22 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 22 K C 2.107 178.702 176.600 -0.010 0.000 1.050 22 K CA 1.454 57.735 56.287 -0.011 0.000 0.938 22 K CB -0.060 32.435 32.500 -0.009 0.000 0.718 22 K HN 0.141 nan 8.250 nan 0.000 0.442 23 K N 1.438 121.832 120.400 -0.010 0.000 2.283 23 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 23 K C 1.599 178.194 176.600 -0.009 0.000 1.048 23 K CA 1.209 57.491 56.287 -0.008 0.000 0.948 23 K CB 0.181 32.677 32.500 -0.007 0.000 0.742 23 K HN 0.105 nan 8.250 nan 0.000 0.458 24 Q N -0.459 119.334 119.800 -0.012 0.000 2.444 24 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 24 Q C 0.499 176.493 176.000 -0.010 0.000 0.948 24 Q CA 0.465 56.260 55.803 -0.012 0.000 0.946 24 Q CB 0.509 29.237 28.738 -0.016 0.000 1.027 24 Q HN 0.621 nan 8.270 nan 0.000 0.513 25 G N 1.100 109.894 108.800 -0.009 0.000 2.225 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 25 G C -0.255 174.640 174.900 -0.008 0.000 1.024 25 G CA -0.066 45.030 45.100 -0.008 0.000 0.784 25 G HN 0.145 nan 8.290 nan 0.000 0.507 26 L N 1.297 122.513 121.223 -0.011 0.000 2.334 26 L HA 0.671 5.011 4.340 -0.000 0.000 0.277 26 L C 1.386 178.250 176.870 -0.010 0.000 1.075 26 L CA -0.159 54.674 54.840 -0.011 0.000 0.804 26 L CB 1.093 43.142 42.059 -0.016 0.000 1.174 26 L HN 0.432 nan 8.230 nan 0.000 0.438 27 T N -0.120 114.430 114.554 -0.008 0.000 2.881 27 T HA 0.395 4.745 4.350 -0.000 0.000 0.278 27 T C 1.260 175.955 174.700 -0.007 0.000 0.982 27 T CA -0.582 61.514 62.100 -0.006 0.000 0.989 27 T CB 1.035 69.901 68.868 -0.002 0.000 1.058 27 T HN 0.532 nan 8.240 nan 0.000 0.529 28 R N 0.083 120.580 120.500 -0.004 0.000 2.115 28 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 28 R C 2.176 178.475 176.300 -0.001 0.000 1.111 28 R CA 1.182 57.279 56.100 -0.005 0.000 0.976 28 R CB -0.234 30.066 30.300 -0.000 0.000 0.870 28 R HN 0.670 nan 8.270 nan 0.000 0.445 29 E N 0.939 121.141 120.200 0.003 0.000 2.051 29 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 29 E C 1.974 178.575 176.600 0.002 0.000 0.991 29 E CA 1.318 57.722 56.400 0.005 0.000 0.799 29 E CB -0.140 29.564 29.700 0.005 0.000 0.748 29 E HN 0.348 nan 8.360 nan 0.000 0.449 30 Q N -0.076 119.723 119.800 -0.002 0.000 2.016 30 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 30 Q C 2.301 178.296 176.000 -0.008 0.000 0.978 30 Q CA 1.371 57.172 55.803 -0.004 0.000 0.833 30 Q CB -0.115 28.620 28.738 -0.006 0.000 0.895 30 Q HN 0.133 nan 8.270 nan 0.000 0.427 31 V N 0.584 120.490 119.914 -0.013 0.000 2.287 31 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 31 V C 2.230 178.315 176.094 -0.015 0.000 1.053 31 V CA 2.059 64.347 62.300 -0.020 0.000 1.027 31 V CB -1.238 30.568 31.823 -0.029 0.000 0.646 31 V HN 0.577 nan 8.190 nan 0.000 0.447 32 G N -0.408 108.388 108.800 -0.007 0.000 2.446 32 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 32 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 32 G C 0.955 175.862 174.900 0.012 0.000 1.168 32 G CA 0.829 45.933 45.100 0.006 0.000 0.771 32 G HN 0.712 nan 8.290 nan 0.000 0.551 36 E N 2.549 122.765 120.200 0.027 0.000 2.320 36 E HA -0.180 4.170 4.350 -0.000 0.000 0.234 36 E C -0.120 176.518 176.600 0.063 0.000 1.183 36 E CA 1.098 57.522 56.400 0.040 0.000 0.713 36 E CB -1.471 28.253 29.700 0.039 0.000 1.226 36 E HN 0.848 nan 8.360 nan 0.000 0.382 37 I N -3.197 117.413 120.570 0.067 0.000 2.740 37 I HA 0.495 4.665 4.170 -0.000 0.000 0.303 37 I C 0.203 176.383 176.117 0.105 0.000 1.044 37 I CA -1.189 60.184 61.300 0.123 0.000 1.064 37 I CB 1.784 39.869 38.000 0.142 0.000 1.249 37 I HN -0.242 nan 8.210 nan 0.000 0.433 38 D N 6.063 126.550 120.400 0.145 0.000 2.487 38 D HA 0.075 4.715 4.640 -0.000 0.000 0.243 38 D C -1.577 174.789 176.300 0.110 0.000 1.154 38 D CA -1.268 52.802 54.000 0.116 0.000 0.876 38 D CB 1.514 42.385 40.800 0.118 0.000 1.161 38 D HN 0.376 nan 8.370 nan 0.000 0.478 39 P HA -0.149 nan 4.420 nan 0.000 0.217 39 P C 1.131 178.465 177.300 0.057 0.000 1.148 39 P CA 1.238 64.363 63.100 0.042 0.000 0.828 39 P CB 0.245 31.963 31.700 0.029 0.000 0.783 40 R N -2.100 118.447 120.500 0.078 0.000 2.092 40 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 40 R C 2.494 178.882 176.300 0.145 0.000 1.119 40 R CA 0.982 57.133 56.100 0.086 0.000 0.970 40 R CB -0.996 29.345 30.300 0.068 0.000 0.864 40 R HN 0.196 nan 8.270 nan 0.000 0.440 41 Y N 1.253 121.558 120.300 0.008 0.000 2.163 41 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 41 Y C 1.875 177.784 175.900 0.015 0.000 1.136 41 Y CA 0.967 59.071 58.100 0.008 0.000 1.147 41 Y CB -0.593 37.869 38.460 0.003 0.000 0.987 41 Y HN -0.020 nan 8.280 nan 0.000 0.509 42 L N 0.164 121.361 121.223 -0.044 0.000 2.013 42 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 42 L C 2.243 179.095 176.870 -0.030 0.000 1.073 42 L CA 2.746 57.517 54.840 -0.115 0.000 0.753 42 L CB -1.362 40.652 42.059 -0.076 0.000 0.890 42 L HN 0.281 nan 8.230 nan 0.000 0.432 43 T N 0.116 114.681 114.554 0.017 0.000 2.685 43 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 43 T C 1.717 176.445 174.700 0.047 0.000 1.034 43 T CA 1.802 63.920 62.100 0.031 0.000 1.149 43 T CB -0.417 68.474 68.868 0.039 0.000 0.860 43 T HN 0.395 nan 8.240 nan 0.000 0.449 44 N N 0.705 119.448 118.700 0.072 0.000 2.270 44 N HA 0.108 4.848 4.740 -0.000 0.000 0.181 44 N C 1.877 177.446 175.510 0.100 0.000 1.016 44 N CA 0.651 53.757 53.050 0.093 0.000 0.870 44 N CB -0.306 38.259 38.487 0.130 0.000 0.979 44 N HN 0.396 nan 8.380 nan 0.000 0.431 45 I N 1.418 122.022 120.570 0.057 0.000 2.252 45 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 45 I C 2.017 178.261 176.117 0.211 0.000 1.102 45 I CA 1.148 62.499 61.300 0.085 0.000 1.385 45 I CB -0.051 37.896 38.000 -0.089 0.000 1.064 45 I HN 0.129 nan 8.210 nan 0.000 0.414 46 E N 0.355 120.612 120.200 0.096 0.000 2.112 46 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 46 E C 1.359 177.988 176.600 0.048 0.000 0.979 46 E CA 0.891 57.326 56.400 0.059 0.000 0.814 46 E CB 0.061 29.770 29.700 0.016 0.000 0.762 46 E HN 0.444 nan 8.360 nan 0.000 0.460 47 N N -0.565 118.169 118.700 0.057 0.000 2.294 47 N HA 0.043 4.783 4.740 -0.000 0.000 0.186 47 N C 0.800 176.342 175.510 0.054 0.000 1.107 47 N CA 0.420 53.495 53.050 0.042 0.000 0.884 47 N CB 0.719 39.226 38.487 0.033 0.000 1.030 47 N HN -0.092 nan 8.380 nan 0.000 0.482 48 K N -0.612 119.838 120.400 0.084 0.000 2.477 48 K HA 0.321 4.641 4.320 -0.000 0.000 0.208 48 K C 0.478 177.149 176.600 0.118 0.000 1.117 48 K CA 0.133 56.469 56.287 0.081 0.000 1.039 48 K CB 1.074 33.616 32.500 0.069 0.000 0.937 48 K HN 0.101 nan 8.250 nan 0.000 0.570 49 G N 2.465 111.383 108.800 0.196 0.000 2.160 49 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.251 49 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.251 49 G C 0.041 175.113 174.900 0.287 0.000 1.008 49 G CA 0.536 45.827 45.100 0.317 0.000 0.724 49 G HN 0.402 nan 8.290 nan 0.000 0.514 50 Q N 0.314 120.222 119.800 0.179 0.000 2.289 50 Q HA 0.194 4.534 4.340 -0.000 0.000 0.273 50 Q C 0.308 176.295 176.000 -0.022 0.000 1.029 50 Q CA -0.280 55.581 55.803 0.096 0.000 0.896 50 Q CB 0.186 28.995 28.738 0.118 0.000 1.182 50 Q HN 0.648 nan 8.270 nan 0.000 0.385 51 H N 5.766 124.717 119.070 -0.199 0.000 2.899 51 H HA 0.132 4.688 4.556 0.000 0.000 0.303 51 H C -1.771 173.382 175.328 -0.291 0.000 1.042 51 H CA -1.809 53.993 56.048 -0.409 0.000 1.479 51 H CB 0.458 30.127 29.762 -0.154 0.000 1.493 51 H HN 0.575 nan 8.280 nan 0.000 0.534 52 P HA -0.042 nan 4.420 nan 0.000 0.272 52 P C -0.116 177.195 177.300 0.018 0.000 1.240 52 P CA -0.525 62.510 63.100 -0.107 0.000 0.791 52 P CB 0.787 32.359 31.700 -0.213 0.000 0.978 53 S N 0.599 116.367 115.700 0.113 0.000 2.580 53 S HA -0.020 4.450 4.470 -0.000 0.000 0.266 53 S C 1.471 176.110 174.600 0.066 0.000 1.354 53 S CA -0.508 57.744 58.200 0.086 0.000 1.008 53 S CB -0.241 63.019 63.200 0.100 0.000 0.898 53 S HN 0.524 nan 8.310 nan 0.000 0.555 54 L N 0.457 121.721 121.223 0.068 0.000 2.043 54 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 54 L C 2.889 179.823 176.870 0.107 0.000 1.075 54 L CA 2.181 57.069 54.840 0.079 0.000 0.752 54 L CB -0.573 41.524 42.059 0.063 0.000 0.891 54 L HN 0.953 nan 8.230 nan 0.000 0.432 55 Q N -0.535 119.324 119.800 0.099 0.000 2.061 55 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 55 Q C 1.974 178.061 176.000 0.145 0.000 0.984 55 Q CA 2.714 58.594 55.803 0.130 0.000 0.846 55 Q CB -0.529 28.267 28.738 0.097 0.000 0.902 55 Q HN 0.452 nan 8.270 nan 0.000 0.421 56 V N 0.513 120.484 119.914 0.095 0.000 2.358 56 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 56 V C 2.279 178.380 176.094 0.013 0.000 1.047 56 V CA 1.525 63.848 62.300 0.039 0.000 1.035 56 V CB -0.768 31.063 31.823 0.012 0.000 0.658 56 V HN 0.435 nan 8.190 nan 0.000 0.452 57 L N -0.184 121.063 121.223 0.039 0.000 1.989 57 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 57 L C 2.388 179.284 176.870 0.045 0.000 1.071 57 L CA 2.458 57.330 54.840 0.054 0.000 0.749 57 L CB -0.930 41.183 42.059 0.090 0.000 0.890 57 L HN 0.489 nan 8.230 nan 0.000 0.431 58 Y N 0.371 120.669 120.300 -0.003 0.000 2.128 58 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 58 Y C 2.250 178.144 175.900 -0.010 0.000 1.154 58 Y CA 2.195 60.289 58.100 -0.010 0.000 1.149 58 Y CB -0.567 37.890 38.460 -0.005 0.000 0.976 58 Y HN 0.341 nan 8.280 nan 0.000 0.505 59 D N 0.317 120.583 120.400 -0.222 0.000 2.117 59 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 59 D C 2.343 178.495 176.300 -0.247 0.000 0.987 59 D CA 1.643 55.475 54.000 -0.280 0.000 0.829 59 D CB -0.391 40.379 40.800 -0.050 0.000 0.961 59 D HN 0.430 nan 8.370 nan 0.000 0.460 60 L N 0.604 121.734 121.223 -0.155 0.000 1.994 60 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 60 L C 2.633 179.419 176.870 -0.139 0.000 1.071 60 L CA 1.074 55.843 54.840 -0.119 0.000 0.745 60 L CB -0.531 41.487 42.059 -0.069 0.000 0.892 60 L HN 0.030 nan 8.230 nan 0.000 0.431 61 V N -3.647 116.176 119.914 -0.152 0.000 2.871 61 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 61 V C 2.456 178.450 176.094 -0.167 0.000 1.082 61 V CA 1.465 63.687 62.300 -0.130 0.000 1.105 61 V CB -0.396 31.371 31.823 -0.093 0.000 0.713 61 V HN 0.517 nan 8.190 nan 0.000 0.473 62 S N 0.709 116.227 115.700 -0.303 0.000 2.395 62 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 62 S C 1.907 176.389 174.600 -0.195 0.000 1.027 62 S CA 1.243 59.267 58.200 -0.294 0.000 0.965 62 S CB -0.538 62.322 63.200 -0.567 0.000 0.812 62 S HN 0.496 nan 8.310 nan 0.000 0.482 63 L N 1.185 122.290 121.223 -0.197 0.000 2.042 63 L HA 0.182 4.522 4.340 -0.000 0.000 0.210 63 L C 1.930 178.750 176.870 -0.084 0.000 1.076 63 L CA 1.759 56.528 54.840 -0.120 0.000 0.749 63 L CB -0.453 41.541 42.059 -0.108 0.000 0.893 63 L HN 0.388 nan 8.230 nan 0.000 0.432 64 L N -1.174 119.998 121.223 -0.084 0.000 2.640 64 L HA 0.189 4.529 4.340 -0.000 0.000 0.230 64 L C 0.503 177.344 176.870 -0.048 0.000 1.123 64 L CA -0.034 54.771 54.840 -0.059 0.000 0.900 64 L CB -0.238 41.787 42.059 -0.057 0.000 1.146 64 L HN 0.340 nan 8.230 nan 0.000 0.484 65 N N 0.738 119.405 118.700 -0.055 0.000 2.727 65 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 65 N C -0.935 174.560 175.510 -0.024 0.000 1.040 65 N CA 0.261 53.288 53.050 -0.038 0.000 0.712 65 N CB -0.813 37.659 38.487 -0.025 0.000 0.912 65 N HN 0.019 nan 8.380 nan 0.000 0.545 66 V N 0.603 120.499 119.914 -0.031 0.000 2.435 66 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 66 V C 0.667 176.764 176.094 0.005 0.000 1.030 66 V CA -0.657 61.640 62.300 -0.005 0.000 0.881 66 V CB 1.687 33.490 31.823 -0.033 0.000 0.983 66 V HN 0.416 nan 8.190 nan 0.000 0.445 67 S N 3.720 119.449 115.700 0.048 0.000 2.499 67 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 67 S C 0.750 175.397 174.600 0.079 0.000 1.257 67 S CA -0.500 57.722 58.200 0.036 0.000 1.050 67 S CB 1.319 64.531 63.200 0.020 0.000 0.937 67 S HN 0.459 nan 8.310 nan 0.000 0.490 68 V N 4.485 124.373 119.914 -0.044 0.000 2.878 68 V HA 0.013 4.133 4.120 -0.000 0.000 0.250 68 V C 1.839 177.837 176.094 -0.159 0.000 1.075 68 V CA 1.173 63.362 62.300 -0.184 0.000 1.096 68 V CB -0.593 30.954 31.823 -0.460 0.000 0.724 68 V HN 0.760 nan 8.190 nan 0.000 0.467 69 D N 0.489 120.837 120.400 -0.087 0.000 2.123 69 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 69 D C 2.106 178.407 176.300 0.003 0.000 0.992 69 D CA 1.643 55.630 54.000 -0.022 0.000 0.833 69 D CB -0.162 40.628 40.800 -0.018 0.000 0.954 69 D HN 0.669 nan 8.370 nan 0.000 0.455 70 E N -0.504 119.656 120.200 -0.067 0.000 2.130 70 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 70 E C 1.412 177.819 176.600 -0.322 0.000 0.998 70 E CA 1.158 57.405 56.400 -0.254 0.000 0.806 70 E CB -0.238 29.193 29.700 -0.449 0.000 0.738 70 E HN 0.325 nan 8.360 nan 0.000 0.459 71 F N -1.499 118.505 119.950 0.089 0.000 2.656 71 F HA 0.159 4.686 4.527 -0.000 0.000 0.291 71 F C 1.403 177.494 175.800 0.484 0.000 1.122 71 F CA -0.071 58.068 58.000 0.232 0.000 1.427 71 F CB 0.270 39.401 39.000 0.219 0.000 1.125 71 F HN 0.030 nan 8.300 nan 0.000 0.583 72 F N -0.355 119.701 119.950 0.177 0.000 2.582 72 F HA 0.290 4.817 4.527 -0.000 0.000 0.290 72 F C 0.719 176.551 175.800 0.054 0.000 1.115 72 F CA 0.242 58.282 58.000 0.066 0.000 1.445 72 F CB -0.325 38.655 39.000 -0.032 0.000 1.126 72 F HN -0.260 nan 8.300 nan 0.000 0.574 73 L N 1.155 122.518 121.223 0.234 0.000 2.637 73 L HA 0.365 4.705 4.340 -0.000 0.000 0.241 73 L C -2.544 174.362 176.870 0.059 0.000 1.398 73 L CA -1.638 53.274 54.840 0.120 0.000 0.895 73 L CB 0.311 42.426 42.059 0.092 0.000 1.183 73 L HN -0.273 nan 8.230 nan 0.000 0.497 74 P HA 0.047 nan 4.420 nan 0.000 0.263 74 P C 0.340 177.639 177.300 -0.003 0.000 1.195 74 P CA 0.096 63.196 63.100 0.001 0.000 0.762 74 P CB 0.736 32.444 31.700 0.014 0.000 0.799 75 A N 3.594 126.400 122.820 -0.023 0.000 2.586 75 A HA 0.077 4.397 4.320 -0.000 0.000 0.231 75 A C 0.901 178.478 177.584 -0.010 0.000 1.055 75 A CA 0.172 52.198 52.037 -0.018 0.000 0.756 75 A CB -0.322 18.661 19.000 -0.029 0.000 0.988 75 A HN 0.504 nan 8.150 nan 0.000 0.509 76 S N 1.815 117.512 115.700 -0.006 0.000 2.506 76 S HA 0.249 4.719 4.470 -0.000 0.000 0.291 76 S C 0.716 175.311 174.600 -0.007 0.000 1.230 76 S CA 0.029 58.227 58.200 -0.003 0.000 1.107 76 S CB -0.733 62.466 63.200 -0.002 0.000 0.942 76 S HN 1.549 nan 8.310 nan 0.000 0.502 77 S N 5.230 120.926 115.700 -0.006 0.000 2.423 77 S HA 0.368 4.838 4.470 -0.000 0.000 0.302 77 S C -0.372 174.224 174.600 -0.006 0.000 1.143 77 S CA -0.636 57.559 58.200 -0.008 0.000 1.080 77 S CB 0.139 63.334 63.200 -0.007 0.000 1.081 77 S HN 0.876 nan 8.310 nan 0.000 0.522 78 Q N 2.548 122.343 119.800 -0.007 0.000 2.468 78 Q HA 0.318 4.658 4.340 -0.000 0.000 0.263 78 Q C -1.571 174.424 176.000 -0.008 0.000 0.979 78 Q CA -0.873 54.926 55.803 -0.006 0.000 0.932 78 Q CB 2.003 30.738 28.738 -0.005 0.000 1.462 78 Q HN 0.733 nan 8.270 nan 0.000 0.403 79 V N 2.860 122.770 119.914 -0.007 0.000 2.614 79 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 79 V C -1.076 175.013 176.094 -0.009 0.000 1.049 79 V CA 0.364 62.659 62.300 -0.008 0.000 1.038 79 V CB 0.790 32.609 31.823 -0.007 0.000 0.980 79 V HN 0.750 nan 8.190 nan 0.000 0.481 80 K N 4.942 125.335 120.400 -0.011 0.000 2.270 80 K HA 0.526 4.846 4.320 -0.000 0.000 0.255 80 K C -0.045 176.548 176.600 -0.012 0.000 0.936 80 K CA -0.319 55.961 56.287 -0.012 0.000 0.809 80 K CB 1.947 34.438 32.500 -0.015 0.000 1.131 80 K HN 0.941 nan 8.250 nan 0.000 0.427 81 S N 0.789 116.482 115.700 -0.012 0.000 2.593 81 S HA 0.018 4.487 4.470 -0.000 0.000 0.269 81 S C 1.126 175.718 174.600 -0.014 0.000 1.334 81 S CA -0.291 57.902 58.200 -0.012 0.000 1.015 81 S CB 1.040 64.234 63.200 -0.010 0.000 0.912 81 S HN 0.577 nan 8.310 nan 0.000 0.541 82 T N 1.978 116.524 114.554 -0.013 0.000 2.665 82 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 82 T C 1.863 176.552 174.700 -0.018 0.000 1.035 82 T CA 1.551 63.641 62.100 -0.015 0.000 1.151 82 T CB -0.368 68.493 68.868 -0.013 0.000 0.862 82 T HN 0.552 nan 8.240 nan 0.000 0.438 83 K N 0.776 121.166 120.400 -0.016 0.000 2.015 83 K HA -0.117 4.203 4.320 -0.000 0.000 0.216 83 K C 2.521 179.107 176.600 -0.024 0.000 1.052 83 K CA 1.181 57.457 56.287 -0.018 0.000 0.937 83 K CB -0.359 32.133 32.500 -0.014 0.000 0.719 83 K HN 0.142 nan 8.250 nan 0.000 0.446 84 R N 1.111 121.598 120.500 -0.022 0.000 2.091 84 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 84 R C 2.279 178.559 176.300 -0.033 0.000 1.136 84 R CA 1.468 57.553 56.100 -0.025 0.000 0.959 84 R CB -0.191 30.097 30.300 -0.019 0.000 0.856 84 R HN 0.265 nan 8.270 nan 0.000 0.437 85 R N -0.127 120.355 120.500 -0.030 0.000 2.090 85 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 85 R C 2.406 178.681 176.300 -0.042 0.000 1.110 85 R CA 1.089 57.168 56.100 -0.034 0.000 0.973 85 R CB -0.193 30.091 30.300 -0.027 0.000 0.869 85 R HN 0.381 nan 8.270 nan 0.000 0.440 86 Q N 0.566 120.343 119.800 -0.039 0.000 2.084 86 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 86 Q C 2.158 178.119 176.000 -0.065 0.000 0.978 86 Q CA 1.163 56.939 55.803 -0.045 0.000 0.844 86 Q CB -0.140 28.578 28.738 -0.034 0.000 0.898 86 Q HN 0.150 nan 8.270 nan 0.000 0.426 87 L N 1.353 122.537 121.223 -0.065 0.000 2.012 87 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 87 L C 1.827 178.619 176.870 -0.129 0.000 1.073 87 L CA 1.897 56.683 54.840 -0.089 0.000 0.748 87 L CB -0.317 41.704 42.059 -0.064 0.000 0.891 87 L HN 0.164 nan 8.230 nan 0.000 0.431 88 E N -0.870 119.271 120.200 -0.099 0.000 2.153 88 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 88 E C 1.930 178.456 176.600 -0.124 0.000 0.988 88 E CA 1.190 57.527 56.400 -0.105 0.000 0.811 88 E CB -0.195 29.465 29.700 -0.067 0.000 0.746 88 E HN 0.543 nan 8.360 nan 0.000 0.466 89 N N 0.927 119.564 118.700 -0.105 0.000 2.188 89 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 89 N C 1.363 176.789 175.510 -0.140 0.000 1.018 89 N CA 1.142 54.134 53.050 -0.098 0.000 0.858 89 N CB 0.162 38.608 38.487 -0.067 0.000 0.989 89 N HN 0.015 nan 8.380 nan 0.000 0.426 90 K N -0.068 120.217 120.400 -0.192 0.000 2.217 90 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 90 K C 1.363 177.603 176.600 -0.599 0.000 1.051 90 K CA 0.971 57.096 56.287 -0.270 0.000 0.952 90 K CB -0.037 32.330 32.500 -0.221 0.000 0.736 90 K HN 0.471 nan 8.250 nan 0.000 0.453 91 I N -2.092 118.088 120.570 -0.651 0.000 3.855 91 I HA 0.117 4.287 4.170 -0.000 0.000 0.327 91 I C 0.450 176.367 176.117 -0.332 0.000 1.359 91 I CA 0.064 60.803 61.300 -0.935 0.000 1.142 91 I CB 0.210 37.804 38.000 -0.677 0.000 1.041 91 I HN -0.183 nan 8.210 nan 0.000 0.403 92 D N 3.131 123.412 120.400 -0.199 0.000 2.078 92 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 92 D C 1.431 177.742 176.300 0.018 0.000 0.990 92 D CA 1.870 55.831 54.000 -0.064 0.000 0.827 92 D CB -0.186 40.583 40.800 -0.051 0.000 0.975 92 D HN 0.644 nan 8.370 nan 0.000 0.451 93 N N -0.253 118.483 118.700 0.060 0.000 2.313 93 N HA -0.012 4.728 4.740 -0.000 0.000 0.207 93 N C -0.111 175.548 175.510 0.248 0.000 1.141 93 N CA -0.186 52.936 53.050 0.121 0.000 0.830 93 N CB -0.914 37.628 38.487 0.092 0.000 1.008 93 N HN 0.133 nan 8.380 nan 0.000 0.481 94 F N 1.692 121.641 119.950 -0.001 0.000 2.529 94 F HA 0.035 4.562 4.527 -0.000 0.000 0.365 94 F C 1.657 177.457 175.800 -0.000 0.000 1.102 94 F CA -0.774 57.226 58.000 -0.000 0.000 1.271 94 F CB 0.651 39.651 39.000 -0.000 0.000 1.120 94 F HN 0.035 nan 8.300 nan 0.000 0.579 95 T N -0.684 113.906 114.554 0.059 0.000 2.726 95 T HA -0.034 4.316 4.350 -0.000 0.000 0.294 95 T C 1.015 175.732 174.700 0.029 0.000 1.013 95 T CA -0.780 61.334 62.100 0.022 0.000 0.996 95 T CB 1.016 69.865 68.868 -0.032 0.000 1.016 95 T HN 0.658 nan 8.240 nan 0.000 0.529 96 D N 0.238 120.651 120.400 0.021 0.000 2.178 96 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 96 D C 2.199 178.500 176.300 0.001 0.000 0.980 96 D CA 1.312 55.325 54.000 0.021 0.000 0.842 96 D CB -0.273 40.536 40.800 0.015 0.000 0.948 96 D HN 0.716 nan 8.370 nan 0.000 0.472 97 A N 1.030 123.835 122.820 -0.025 0.000 1.898 97 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 97 A C 1.872 179.411 177.584 -0.075 0.000 1.181 97 A CA 1.525 53.535 52.037 -0.045 0.000 0.620 97 A CB -0.283 18.683 19.000 -0.055 0.000 0.819 97 A HN 0.131 nan 8.150 nan 0.000 0.442 98 D N -0.045 120.273 120.400 -0.136 0.000 2.097 98 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 98 D C 1.683 177.954 176.300 -0.048 0.000 0.989 98 D CA 0.943 54.792 54.000 -0.251 0.000 0.827 98 D CB -0.402 39.975 40.800 -0.703 0.000 0.966 98 D HN 0.258 nan 8.370 nan 0.000 0.456 99 L N 0.939 122.197 121.223 0.058 0.000 2.191 99 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 99 L C 2.560 179.469 176.870 0.064 0.000 1.103 99 L CA 0.931 55.843 54.840 0.119 0.000 0.769 99 L CB -0.971 41.154 42.059 0.111 0.000 0.908 99 L HN 0.045 nan 8.230 nan 0.000 0.438 100 V N -3.137 116.794 119.914 0.028 0.000 2.453 100 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 100 V C 1.672 177.776 176.094 0.017 0.000 1.048 100 V CA 0.269 62.581 62.300 0.018 0.000 1.049 100 V CB -0.523 31.304 31.823 0.006 0.000 0.672 100 V HN 0.128 nan 8.190 nan 0.000 0.457 104 S N 0.344 116.058 115.700 0.023 0.000 2.382 104 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 104 S C 1.863 176.473 174.600 0.017 0.000 1.027 104 S CA 1.553 59.764 58.200 0.017 0.000 0.991 104 S CB -0.036 63.172 63.200 0.013 0.000 0.823 104 S HN 0.233 nan 8.310 nan 0.000 0.469 105 V N 1.992 121.920 119.914 0.022 0.000 2.427 105 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 105 V C 2.807 178.912 176.094 0.018 0.000 1.051 105 V CA 1.509 63.822 62.300 0.021 0.000 1.048 105 V CB -1.348 30.490 31.823 0.026 0.000 0.666 105 V HN 0.576 nan 8.190 nan 0.000 0.456 106 A N 0.069 122.901 122.820 0.020 0.000 1.902 106 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 106 A C 2.035 179.627 177.584 0.013 0.000 1.181 106 A CA 1.972 54.019 52.037 0.017 0.000 0.623 106 A CB -0.565 18.445 19.000 0.018 0.000 0.818 106 A HN 0.536 nan 8.150 nan 0.000 0.443 107 D N -0.309 120.099 120.400 0.013 0.000 2.117 107 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 107 D C 2.091 178.396 176.300 0.010 0.000 0.987 107 D CA 1.513 55.520 54.000 0.011 0.000 0.829 107 D CB -0.666 40.140 40.800 0.011 0.000 0.961 107 D HN 0.454 nan 8.370 nan 0.000 0.460 108 G N 1.003 109.809 108.800 0.010 0.000 2.422 108 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 108 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 108 G C 1.832 176.737 174.900 0.008 0.000 1.146 108 G CA 0.210 45.315 45.100 0.009 0.000 0.769 108 G HN 0.249 nan 8.290 nan 0.000 0.547 109 I N 0.330 120.906 120.570 0.009 0.000 2.226 109 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 109 I C 2.751 178.872 176.117 0.007 0.000 1.100 109 I CA 0.632 61.937 61.300 0.008 0.000 1.374 109 I CB -0.122 37.884 38.000 0.009 0.000 1.057 109 I HN 0.049 nan 8.210 nan 0.000 0.413 110 V N 0.389 120.307 119.914 0.007 0.000 2.307 110 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 110 V C 2.523 178.620 176.094 0.005 0.000 1.045 110 V CA 1.513 63.817 62.300 0.006 0.000 1.024 110 V CB -0.718 31.109 31.823 0.006 0.000 0.651 110 V HN 0.336 nan 8.190 nan 0.000 0.449 111 K N 0.448 120.852 120.400 0.006 0.000 2.063 111 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 111 K C 2.594 179.197 176.600 0.005 0.000 1.048 111 K CA 1.874 58.164 56.287 0.005 0.000 0.928 111 K CB -0.551 31.952 32.500 0.005 0.000 0.713 111 K HN 0.495 nan 8.250 nan 0.000 0.442 112 S N 0.751 116.454 115.700 0.005 0.000 2.370 112 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 112 S C 1.948 176.550 174.600 0.004 0.000 1.033 112 S CA 1.730 59.933 58.200 0.005 0.000 1.011 112 S CB -0.098 63.105 63.200 0.005 0.000 0.852 112 S HN 0.193 nan 8.310 nan 0.000 0.457 113 K N 1.330 121.733 120.400 0.004 0.000 2.103 113 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 113 K C 2.316 178.918 176.600 0.003 0.000 1.048 113 K CA 1.605 57.895 56.287 0.004 0.000 0.930 113 K CB -0.323 32.179 32.500 0.004 0.000 0.716 113 K HN 0.486 nan 8.250 nan 0.000 0.444 114 E N 0.073 120.275 120.200 0.004 0.000 2.046 114 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 114 E C 1.851 178.453 176.600 0.003 0.000 0.982 114 E CA 1.128 57.530 56.400 0.003 0.000 0.800 114 E CB -0.004 29.698 29.700 0.003 0.000 0.756 114 E HN 0.074 nan 8.360 nan 0.000 0.449 115 V N 1.045 120.961 119.914 0.003 0.000 2.427 115 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 115 V C 1.715 177.811 176.094 0.003 0.000 1.051 115 V CA 1.426 63.728 62.300 0.003 0.000 1.048 115 V CB -0.766 31.059 31.823 0.003 0.000 0.666 115 V HN 0.268 nan 8.190 nan 0.000 0.456 116 G N 0.000 108.802 108.800 0.003 0.000 5.446 116 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 116 G CA 0.000 45.102 45.100 0.003 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925