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 3jvo_1_F DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.658 177.584 0.123 0.000 1.274 2 A CA 0.000 52.101 52.037 0.106 0.000 0.836 2 A CB 0.000 19.069 19.000 0.115 0.000 0.831 3 I N 1.706 122.393 120.570 0.195 0.000 2.395 3 I HA 0.228 4.398 4.170 0.000 0.000 0.289 3 I C -0.235 175.949 176.117 0.111 0.000 1.023 3 I CA -0.247 61.163 61.300 0.184 0.000 1.350 3 I CB 1.052 39.242 38.000 0.317 0.000 1.409 3 I HN 0.593 nan 8.210 nan 0.000 0.507 4 D N 5.706 126.095 120.400 -0.020 0.000 2.343 4 D HA 0.009 4.649 4.640 0.000 0.000 0.255 4 D C 0.911 177.020 176.300 -0.317 0.000 1.187 4 D CA 0.062 54.001 54.000 -0.103 0.000 0.875 4 D CB 1.774 42.536 40.800 -0.063 0.000 1.136 4 D HN 0.369 nan 8.370 nan 0.000 0.469 5 V N 5.571 125.189 119.914 -0.492 0.000 2.380 5 V HA -0.246 3.874 4.120 0.000 0.000 0.251 5 V C 2.118 178.028 176.094 -0.307 0.000 1.063 5 V CA 1.693 63.532 62.300 -0.768 0.000 1.055 5 V CB -0.308 31.206 31.823 -0.515 0.000 0.657 5 V HN 0.641 nan 8.190 nan 0.000 0.455 6 L N -0.251 120.879 121.223 -0.155 0.000 2.362 6 L HA -0.098 4.242 4.340 0.000 0.000 0.219 6 L C 2.107 178.927 176.870 -0.083 0.000 1.134 6 L CA 1.351 56.156 54.840 -0.058 0.000 0.807 6 L CB -0.738 41.298 42.059 -0.038 0.000 0.927 6 L HN 0.344 nan 8.230 nan 0.000 0.447 7 D N -0.495 119.834 120.400 -0.118 0.000 2.317 7 D HA -0.073 4.568 4.640 0.000 0.000 0.211 7 D C 2.183 178.414 176.300 -0.115 0.000 0.966 7 D CA 0.802 54.744 54.000 -0.097 0.000 0.876 7 D CB 0.341 41.095 40.800 -0.076 0.000 0.927 7 D HN 0.164 nan 8.370 nan 0.000 0.519 8 V N 0.231 120.042 119.914 -0.171 0.000 2.492 8 V HA 0.106 4.226 4.120 0.000 0.000 0.241 8 V C 1.062 177.059 176.094 -0.160 0.000 1.041 8 V CA 0.681 62.885 62.300 -0.159 0.000 1.057 8 V CB 0.584 32.288 31.823 -0.197 0.000 0.711 8 V HN 0.016 nan 8.190 nan 0.000 0.468 9 I N 0.584 121.049 120.570 -0.176 0.000 2.512 9 I HA 0.325 4.495 4.170 0.000 0.000 0.287 9 I C 0.022 176.031 176.117 -0.181 0.000 1.069 9 I CA -0.321 60.801 61.300 -0.296 0.000 1.056 9 I CB 2.177 39.774 38.000 -0.671 0.000 1.229 9 I HN 0.176 nan 8.210 nan 0.000 0.429 10 S N 5.096 120.694 115.700 -0.171 0.000 2.593 10 S HA 0.188 4.658 4.470 0.000 0.000 0.269 10 S C 0.918 175.531 174.600 0.021 0.000 1.334 10 S CA -0.543 57.621 58.200 -0.060 0.000 1.015 10 S CB 1.309 64.468 63.200 -0.069 0.000 0.912 10 S HN 0.630 nan 8.310 nan 0.000 0.541 11 L N 2.455 123.731 121.223 0.087 0.000 2.079 11 L HA -0.089 4.251 4.340 0.000 0.000 0.210 11 L C 2.722 179.639 176.870 0.078 0.000 1.081 11 L CA 2.488 57.408 54.840 0.133 0.000 0.752 11 L CB -1.247 40.847 42.059 0.058 0.000 0.896 11 L HN 1.013 nan 8.230 nan 0.000 0.433 12 S N -1.300 114.411 115.700 0.019 0.000 2.399 12 S HA -0.194 4.276 4.470 0.000 0.000 0.231 12 S C 2.027 176.606 174.600 -0.034 0.000 1.022 12 S CA 1.437 59.639 58.200 0.004 0.000 0.983 12 S CB -0.931 62.263 63.200 -0.010 0.000 0.803 12 S HN 0.496 nan 8.310 nan 0.000 0.480 13 L N -0.557 120.598 121.223 -0.112 0.000 2.056 13 L HA 0.030 4.370 4.340 0.000 0.000 0.207 13 L C 2.465 179.185 176.870 -0.250 0.000 1.078 13 L CA 1.228 55.944 54.840 -0.207 0.000 0.749 13 L CB -0.619 41.252 42.059 -0.313 0.000 0.901 13 L HN 0.210 nan 8.230 nan 0.000 0.433 14 F N 0.542 120.341 119.950 -0.252 0.000 2.126 14 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 14 F C 2.548 178.245 175.800 -0.172 0.000 1.096 14 F CA 1.424 59.141 58.000 -0.472 0.000 1.255 14 F CB -0.461 38.037 39.000 -0.837 0.000 0.997 14 F HN -0.064 nan 8.300 nan 0.000 0.479 15 K N -0.095 120.370 120.400 0.108 0.000 2.057 15 K HA -0.186 4.134 4.320 0.000 0.000 0.206 15 K C 2.015 178.677 176.600 0.104 0.000 1.050 15 K CA 1.439 57.811 56.287 0.143 0.000 0.935 15 K CB -0.418 32.174 32.500 0.154 0.000 0.715 15 K HN 0.405 nan 8.250 nan 0.000 0.439 16 Q N 0.672 120.500 119.800 0.046 0.000 2.124 16 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 16 Q C 2.203 178.224 176.000 0.035 0.000 0.977 16 Q CA 1.356 57.173 55.803 0.024 0.000 0.850 16 Q CB -0.103 28.627 28.738 -0.013 0.000 0.901 16 Q HN 0.212 nan 8.270 nan 0.000 0.429 17 Q N 1.362 121.188 119.800 0.043 0.000 2.096 17 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 17 Q C 1.615 177.681 176.000 0.110 0.000 0.993 17 Q CA 1.814 57.670 55.803 0.088 0.000 0.862 17 Q CB -0.167 28.670 28.738 0.164 0.000 0.915 17 Q HN 0.649 nan 8.270 nan 0.000 0.416 18 I N -3.213 117.426 120.570 0.115 0.000 3.904 18 I HA 0.280 4.450 4.170 0.000 0.000 0.333 18 I C -0.555 175.580 176.117 0.030 0.000 1.361 18 I CA -0.011 61.292 61.300 0.005 0.000 1.116 18 I CB -0.257 37.572 38.000 -0.284 0.000 1.028 18 I HN 0.058 nan 8.210 nan 0.000 0.398 19 E N 1.059 121.295 120.200 0.061 0.000 2.360 19 E HA -0.274 4.076 4.350 0.000 0.000 0.238 19 E C -0.414 176.240 176.600 0.091 0.000 1.186 19 E CA 0.301 56.738 56.400 0.061 0.000 0.719 19 E CB -1.460 28.268 29.700 0.047 0.000 1.236 19 E HN 0.619 nan 8.360 nan 0.000 0.386 20 F N 0.517 120.427 119.950 -0.067 0.000 2.385 20 F HA 0.212 4.739 4.527 -0.000 0.000 0.360 20 F C 1.162 176.953 175.800 -0.015 0.000 1.122 20 F CA -0.536 57.429 58.000 -0.058 0.000 1.090 20 F CB 0.792 39.687 39.000 -0.174 0.000 1.150 20 F HN -0.100 nan 8.300 nan 0.000 0.472 21 E N 2.457 122.402 120.200 -0.425 0.000 2.452 21 E HA 0.007 4.357 4.350 0.000 0.000 0.197 21 E C -0.004 176.428 176.600 -0.280 0.000 1.022 21 E CA 0.120 56.368 56.400 -0.252 0.000 0.890 21 E CB 0.402 29.996 29.700 -0.177 0.000 0.918 21 E HN 0.608 nan 8.360 nan 0.000 0.496 22 E N 1.528 121.382 120.200 -0.576 0.000 2.374 22 E HA -0.029 4.321 4.350 0.000 0.000 0.260 22 E C 0.296 176.917 176.600 0.035 0.000 1.101 22 E CA 0.191 56.426 56.400 -0.275 0.000 0.907 22 E CB 0.547 30.041 29.700 -0.343 0.000 1.014 22 E HN 0.070 nan 8.360 nan 0.000 0.427 23 D N -0.407 120.031 120.400 0.063 0.000 2.398 23 D HA -0.050 4.590 4.640 0.000 0.000 0.210 23 D C -0.035 176.338 176.300 0.120 0.000 1.094 23 D CA -0.022 54.036 54.000 0.097 0.000 0.839 23 D CB 0.093 40.922 40.800 0.048 0.000 0.963 23 D HN 0.377 nan 8.370 nan 0.000 0.506 24 D N -0.002 120.494 120.400 0.160 0.000 2.402 24 D HA 0.038 4.678 4.640 0.000 0.000 0.216 24 D C 0.810 177.204 176.300 0.155 0.000 1.128 24 D CA -0.261 53.818 54.000 0.132 0.000 0.833 24 D CB 0.139 41.003 40.800 0.107 0.000 0.971 24 D HN -0.045 nan 8.370 nan 0.000 0.503 25 R N 0.501 121.130 120.500 0.215 0.000 2.629 25 R HA 0.148 4.488 4.340 0.000 0.000 0.408 25 R C 0.083 176.418 176.300 0.058 0.000 1.057 25 R CA -0.224 55.952 56.100 0.127 0.000 1.119 25 R CB 0.436 30.806 30.300 0.117 0.000 1.403 25 R HN 0.012 nan 8.270 nan 0.000 0.576 26 D N 1.289 121.731 120.400 0.070 0.000 2.144 26 D HA -0.194 4.446 4.640 0.000 0.000 0.199 26 D C 1.615 177.903 176.300 -0.020 0.000 0.984 26 D CA 1.237 55.257 54.000 0.034 0.000 0.834 26 D CB 0.322 41.145 40.800 0.039 0.000 0.955 26 D HN 0.389 nan 8.370 nan 0.000 0.465 27 E N -0.175 120.007 120.200 -0.031 0.000 2.047 27 E HA -0.160 4.190 4.350 0.000 0.000 0.191 27 E C 2.065 178.588 176.600 -0.129 0.000 0.987 27 E CA 0.433 56.795 56.400 -0.064 0.000 0.799 27 E CB -0.056 29.614 29.700 -0.049 0.000 0.752 27 E HN 0.081 nan 8.360 nan 0.000 0.449 28 L N 1.035 122.159 121.223 -0.164 0.000 2.017 28 L HA -0.142 4.198 4.340 0.000 0.000 0.208 28 L C 2.168 178.762 176.870 -0.460 0.000 1.073 28 L CA 1.568 56.199 54.840 -0.349 0.000 0.745 28 L CB -0.383 41.489 42.059 -0.312 0.000 0.894 28 L HN 0.242 nan 8.230 nan 0.000 0.432 29 I N -0.989 119.471 120.570 -0.182 0.000 2.208 29 I HA -0.347 3.823 4.170 0.000 0.000 0.245 29 I C 2.200 178.317 176.117 -0.001 0.000 1.097 29 I CA 1.789 63.118 61.300 0.048 0.000 1.363 29 I CB -0.646 37.416 38.000 0.104 0.000 1.051 29 I HN 0.313 nan 8.210 nan 0.000 0.413 30 T N 1.166 115.657 114.554 -0.105 0.000 2.746 30 T HA -0.200 4.150 4.350 0.000 0.000 0.267 30 T C 1.959 176.588 174.700 -0.117 0.000 1.039 30 T CA 1.246 63.261 62.100 -0.141 0.000 1.142 30 T CB -0.347 68.461 68.868 -0.101 0.000 0.866 30 T HN 0.322 nan 8.240 nan 0.000 0.444 31 L N -0.233 120.906 121.223 -0.139 0.000 2.012 31 L HA -0.170 4.170 4.340 0.000 0.000 0.210 31 L C 2.350 179.226 176.870 0.011 0.000 1.073 31 L CA 1.659 56.435 54.840 -0.106 0.000 0.748 31 L CB -0.367 41.581 42.059 -0.184 0.000 0.891 31 L HN 0.239 nan 8.230 nan 0.000 0.431 32 Y N 0.034 120.360 120.300 0.042 0.000 2.128 32 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 32 Y C 2.684 178.680 175.900 0.160 0.000 1.154 32 Y CA 0.821 58.974 58.100 0.089 0.000 1.149 32 Y CB -1.445 37.047 38.460 0.054 0.000 0.976 32 Y HN 0.289 nan 8.280 nan 0.000 0.505 33 A N -0.005 122.916 122.820 0.169 0.000 1.902 33 A HA -0.261 4.059 4.320 0.000 0.000 0.217 33 A C 2.172 179.728 177.584 -0.047 0.000 1.181 33 A CA 1.903 53.745 52.037 -0.326 0.000 0.623 33 A CB -0.802 17.433 19.000 -1.275 0.000 0.818 33 A HN 0.557 nan 8.150 nan 0.000 0.443 34 Q N -0.636 119.163 119.800 -0.002 0.000 2.084 34 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 34 Q C 2.437 178.557 176.000 0.200 0.000 0.978 34 Q CA 1.367 57.233 55.803 0.105 0.000 0.844 34 Q CB -0.411 28.363 28.738 0.060 0.000 0.898 34 Q HN 0.684 nan 8.270 nan 0.000 0.426 35 A N 1.245 124.173 122.820 0.181 0.000 1.877 35 A HA -0.163 4.157 4.320 0.000 0.000 0.216 35 A C 2.327 180.062 177.584 0.252 0.000 1.186 35 A CA 1.698 53.855 52.037 0.200 0.000 0.620 35 A CB -0.931 18.177 19.000 0.179 0.000 0.822 35 A HN 0.405 nan 8.150 nan 0.000 0.443 36 A N -1.351 121.634 122.820 0.274 0.000 1.902 36 A HA -0.066 4.254 4.320 0.000 0.000 0.217 36 A C 2.068 179.879 177.584 0.378 0.000 1.181 36 A CA 1.705 53.934 52.037 0.319 0.000 0.623 36 A CB -0.731 18.489 19.000 0.366 0.000 0.818 36 A HN 0.636 nan 8.150 nan 0.000 0.443 37 F N 1.038 121.113 119.950 0.208 0.000 2.102 37 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 37 F C 1.928 177.840 175.800 0.186 0.000 1.105 37 F CA 1.994 60.108 58.000 0.189 0.000 1.239 37 F CB -0.371 38.718 39.000 0.149 0.000 0.991 37 F HN 0.367 nan 8.300 nan 0.000 0.474 38 D N -1.026 119.512 120.400 0.230 0.000 2.104 38 D HA -0.296 4.344 4.640 0.000 0.000 0.194 38 D C 2.209 178.573 176.300 0.108 0.000 0.994 38 D CA 1.702 55.774 54.000 0.121 0.000 0.830 38 D CB -0.667 40.239 40.800 0.177 0.000 0.959 38 D HN 0.427 nan 8.370 nan 0.000 0.452 39 Y N 0.885 121.238 120.300 0.088 0.000 2.097 39 Y HA -0.127 4.423 4.550 0.000 0.000 0.282 39 Y C 1.339 177.312 175.900 0.122 0.000 1.152 39 Y CA 0.962 59.125 58.100 0.106 0.000 1.136 39 Y CB -0.620 37.903 38.460 0.105 0.000 0.975 39 Y HN 0.056 nan 8.280 nan 0.000 0.498 43 W N 2.077 123.212 121.300 -0.275 0.000 2.355 43 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 43 W C 1.867 178.306 176.519 -0.133 0.000 1.206 43 W CA 2.014 59.206 57.345 -0.254 0.000 1.284 43 W CB -0.063 29.157 29.460 -0.401 0.000 1.145 43 W HN 0.151 nan 8.180 nan 0.000 0.502 44 C N -0.521 118.949 119.300 0.283 0.000 2.457 44 C HA -0.094 4.366 4.460 0.000 0.000 0.278 44 C C 0.755 175.660 174.990 -0.141 0.000 1.309 44 C CA 0.934 60.053 59.018 0.169 0.000 1.735 44 C CB -1.292 26.637 27.740 0.316 0.000 1.992 44 C HN 0.522 nan 8.230 nan 0.000 0.493 45 D N 0.950 121.256 120.400 -0.156 0.000 2.697 45 D HA -0.192 4.448 4.640 0.000 0.000 0.238 45 D C -0.352 175.759 176.300 -0.316 0.000 1.152 45 D CA 0.747 54.621 54.000 -0.211 0.000 0.666 45 D CB -0.899 39.777 40.800 -0.207 0.000 1.037 45 D HN 0.604 nan 8.370 nan 0.000 0.423 46 E N 0.662 120.559 120.200 -0.504 0.000 2.173 46 E HA 0.362 4.712 4.350 0.000 0.000 0.249 46 E C -1.739 174.507 176.600 -0.589 0.000 0.923 46 E CA -1.868 54.073 56.400 -0.764 0.000 0.754 46 E CB 1.105 29.821 29.700 -1.640 0.000 1.177 46 E HN 0.101 nan 8.360 nan 0.000 0.430 47 P HA -0.030 nan 4.420 nan 0.000 0.237 47 P C 0.702 177.918 177.300 -0.141 0.000 1.178 47 P CA 0.445 63.438 63.100 -0.178 0.000 0.766 47 P CB 0.374 32.000 31.700 -0.123 0.000 0.876 48 A N -0.919 121.764 122.820 -0.228 0.000 2.121 48 A HA -0.077 4.243 4.320 0.000 0.000 0.218 48 A C 0.703 178.328 177.584 0.068 0.000 1.154 48 A CA 0.287 52.263 52.037 -0.101 0.000 0.679 48 A CB -1.060 17.876 19.000 -0.107 0.000 0.795 48 A HN 0.156 nan 8.150 nan 0.000 0.458 49 W N 1.284 122.588 121.300 0.007 0.000 2.497 49 W HA 0.351 5.011 4.660 -0.000 0.000 0.354 49 W C 0.539 177.076 176.519 0.030 0.000 1.111 49 W CA -1.007 56.348 57.345 0.017 0.000 1.510 49 W CB -0.080 29.390 29.460 0.016 0.000 1.466 49 W HN 0.266 nan 8.180 nan 0.000 0.409 50 K N 1.688 122.221 120.400 0.222 0.000 2.202 50 K HA 0.065 4.385 4.320 0.000 0.000 0.201 50 K C 0.827 177.507 176.600 0.133 0.000 1.051 50 K CA 0.670 57.041 56.287 0.141 0.000 0.977 50 K CB 0.197 32.753 32.500 0.095 0.000 0.792 50 K HN 0.288 nan 8.250 nan 0.000 0.469 51 V N -3.665 116.325 119.914 0.126 0.000 3.113 51 V HA 0.598 4.718 4.120 0.000 0.000 0.316 51 V C 1.150 177.295 176.094 0.085 0.000 1.125 51 V CA -0.486 61.869 62.300 0.092 0.000 1.026 51 V CB 1.451 33.307 31.823 0.056 0.000 1.080 51 V HN 0.036 nan 8.190 nan 0.000 0.444 52 A N 1.119 123.969 122.820 0.051 0.000 1.917 52 A HA -0.046 4.274 4.320 0.000 0.000 0.219 52 A C 2.190 179.759 177.584 -0.025 0.000 1.182 52 A CA 2.775 54.822 52.037 0.016 0.000 0.633 52 A CB -1.176 17.808 19.000 -0.027 0.000 0.819 52 A HN 1.905 nan 8.150 nan 0.000 0.448 53 A N -0.560 122.246 122.820 -0.023 0.000 2.172 53 A HA -0.095 4.225 4.320 0.000 0.000 0.216 53 A C 1.506 179.053 177.584 -0.063 0.000 1.154 53 A CA 1.620 53.631 52.037 -0.044 0.000 0.701 53 A CB -0.452 18.533 19.000 -0.025 0.000 0.789 53 A HN 0.470 nan 8.150 nan 0.000 0.465 54 D N 0.011 120.384 120.400 -0.044 0.000 2.269 54 D HA -0.005 4.635 4.640 0.000 0.000 0.208 54 D C 0.542 176.610 176.300 -0.387 0.000 0.963 54 D CA 0.327 54.286 54.000 -0.069 0.000 0.864 54 D CB -0.142 40.726 40.800 0.114 0.000 0.936 54 D HN 0.270 nan 8.370 nan 0.000 0.505 55 I N 3.043 123.358 120.570 -0.425 0.000 2.587 55 I HA 0.058 4.228 4.170 0.000 0.000 0.284 55 I C -1.988 173.753 176.117 -0.626 0.000 1.134 55 I CA -2.228 58.623 61.300 -0.747 0.000 1.410 55 I CB -0.583 37.206 38.000 -0.351 0.000 1.392 55 I HN -0.243 nan 8.210 nan 0.000 0.545 56 P HA 0.150 nan 4.420 nan 0.000 0.271 56 P C 0.605 177.698 177.300 -0.346 0.000 1.218 56 P CA -0.270 62.500 63.100 -0.550 0.000 0.780 56 P CB 0.767 31.911 31.700 -0.927 0.000 0.901 57 A N 2.873 125.583 122.820 -0.184 0.000 1.948 57 A HA -0.199 4.121 4.320 0.000 0.000 0.220 57 A C 2.090 179.637 177.584 -0.062 0.000 1.177 57 A CA 2.263 54.237 52.037 -0.104 0.000 0.636 57 A CB -1.603 17.364 19.000 -0.054 0.000 0.815 57 A HN 0.571 nan 8.150 nan 0.000 0.449 58 A N -0.744 122.070 122.820 -0.010 0.000 1.968 58 A HA 0.090 4.410 4.320 0.000 0.000 0.217 58 A C 2.160 179.771 177.584 0.044 0.000 1.169 58 A CA 1.535 53.615 52.037 0.071 0.000 0.638 58 A CB -0.700 18.427 19.000 0.213 0.000 0.812 58 A HN 0.394 nan 8.150 nan 0.000 0.446 59 V N 0.176 120.065 119.914 -0.041 0.000 2.427 59 V HA -0.256 3.864 4.120 0.000 0.000 0.248 59 V C 2.362 178.447 176.094 -0.016 0.000 1.051 59 V CA 2.255 64.530 62.300 -0.041 0.000 1.048 59 V CB -0.696 31.003 31.823 -0.206 0.000 0.666 59 V HN 0.536 nan 8.190 nan 0.000 0.456 60 K N 0.563 120.928 120.400 -0.058 0.000 2.057 60 K HA -0.103 4.217 4.320 0.000 0.000 0.207 60 K C 2.308 178.900 176.600 -0.013 0.000 1.049 60 K CA 1.482 57.749 56.287 -0.033 0.000 0.931 60 K CB -0.728 31.716 32.500 -0.094 0.000 0.714 60 K HN 0.540 nan 8.250 nan 0.000 0.440 61 G N 1.268 110.062 108.800 -0.010 0.000 2.446 61 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 61 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 61 G C 1.637 176.566 174.900 0.048 0.000 1.168 61 G CA 1.119 46.226 45.100 0.012 0.000 0.771 61 G HN 0.375 nan 8.290 nan 0.000 0.551 62 A N -0.020 122.836 122.820 0.059 0.000 1.902 62 A HA 0.084 4.404 4.320 0.000 0.000 0.217 62 A C 2.613 180.275 177.584 0.131 0.000 1.181 62 A CA 1.828 53.909 52.037 0.074 0.000 0.623 62 A CB -0.629 18.401 19.000 0.051 0.000 0.818 62 A HN 0.280 nan 8.150 nan 0.000 0.443 63 V N 0.119 120.131 119.914 0.163 0.000 2.332 63 V HA -0.273 3.847 4.120 0.000 0.000 0.248 63 V C 2.554 178.847 176.094 0.333 0.000 1.055 63 V CA 2.000 64.465 62.300 0.275 0.000 1.038 63 V CB -0.749 31.281 31.823 0.345 0.000 0.651 63 V HN 0.575 nan 8.190 nan 0.000 0.450 64 L N -0.970 120.385 121.223 0.220 0.000 2.083 64 L HA -0.173 4.167 4.340 0.000 0.000 0.209 64 L C 2.372 179.429 176.870 0.313 0.000 1.083 64 L CA 1.397 56.391 54.840 0.257 0.000 0.752 64 L CB -0.454 41.642 42.059 0.061 0.000 0.899 64 L HN 0.302 nan 8.230 nan 0.000 0.433 65 L N -1.216 120.122 121.223 0.191 0.000 2.056 65 L HA -0.181 4.159 4.340 0.000 0.000 0.207 65 L C 2.465 179.415 176.870 0.133 0.000 1.078 65 L CA 0.804 55.728 54.840 0.140 0.000 0.749 65 L CB -0.450 41.661 42.059 0.087 0.000 0.901 65 L HN 0.044 nan 8.230 nan 0.000 0.433 66 V N -0.442 119.566 119.914 0.156 0.000 2.358 66 V HA -0.296 3.824 4.120 0.000 0.000 0.246 66 V C 2.212 178.372 176.094 0.110 0.000 1.047 66 V CA 1.810 64.169 62.300 0.098 0.000 1.035 66 V CB -0.601 31.295 31.823 0.122 0.000 0.658 66 V HN 0.391 nan 8.190 nan 0.000 0.452 67 F N 2.031 122.044 119.950 0.106 0.000 2.069 67 F HA -0.189 4.338 4.527 0.000 0.000 0.298 67 F C 2.292 178.118 175.800 0.043 0.000 1.113 67 F CA 1.819 59.880 58.000 0.103 0.000 1.214 67 F CB -0.686 38.461 39.000 0.245 0.000 0.978 67 F HN 0.060 nan 8.300 nan 0.000 0.474 68 A N -0.274 122.468 122.820 -0.129 0.000 1.933 68 A HA -0.154 4.166 4.320 0.000 0.000 0.218 68 A C 1.194 178.616 177.584 -0.269 0.000 1.175 68 A CA 1.295 53.170 52.037 -0.271 0.000 0.628 68 A CB -1.274 17.755 19.000 0.048 0.000 0.814 68 A HN 0.580 nan 8.150 nan 0.000 0.444 72 E N 0.217 120.140 120.200 -0.462 0.000 2.250 72 E HA 0.068 4.418 4.350 0.000 0.000 0.192 72 E C -0.334 175.886 176.600 -0.633 0.000 0.986 72 E CA 0.907 56.971 56.400 -0.561 0.000 0.849 72 E CB -0.153 29.121 29.700 -0.711 0.000 0.797 72 E HN 0.564 nan 8.360 nan 0.000 0.482 73 H N 0.109 119.038 119.070 -0.235 0.000 2.791 73 H HA 0.344 4.900 4.556 0.000 0.000 0.272 73 H C 0.744 175.944 175.328 -0.214 0.000 1.188 73 H CA -0.419 55.518 56.048 -0.185 0.000 1.436 73 H CB 0.921 30.596 29.762 -0.145 0.000 1.467 73 H HN -0.170 nan 8.280 nan 0.000 0.500 74 R N 1.011 121.446 120.500 -0.108 0.000 2.300 74 R HA 0.055 4.395 4.340 0.000 0.000 0.199 74 R C 0.260 176.519 176.300 -0.067 0.000 0.920 74 R CA 0.249 56.272 56.100 -0.128 0.000 1.046 74 R CB 0.345 30.563 30.300 -0.136 0.000 0.984 74 R HN 0.535 nan 8.270 nan 0.000 0.493 75 T N -3.677 110.849 114.554 -0.047 0.000 2.885 75 T HA 0.571 4.921 4.350 0.000 0.000 0.285 75 T C 0.963 175.638 174.700 -0.042 0.000 1.019 75 T CA -0.499 61.577 62.100 -0.039 0.000 1.010 75 T CB 2.395 71.242 68.868 -0.035 0.000 1.022 75 T HN -0.034 nan 8.240 nan 0.000 0.466 76 A N 1.254 124.052 122.820 -0.036 0.000 2.119 76 A HA 0.149 4.469 4.320 0.000 0.000 0.217 76 A C 0.930 178.486 177.584 -0.046 0.000 1.153 76 A CA 0.730 52.744 52.037 -0.039 0.000 0.692 76 A CB -0.383 18.601 19.000 -0.027 0.000 0.799 76 A HN 0.836 nan 8.150 nan 0.000 0.458 77 Q N -0.766 119.007 119.800 -0.045 0.000 2.423 77 Q HA 0.568 4.908 4.340 0.000 0.000 0.278 77 Q C -0.989 174.979 176.000 -0.054 0.000 1.097 77 Q CA -0.466 55.306 55.803 -0.052 0.000 0.809 77 Q CB 2.313 31.026 28.738 -0.041 0.000 1.391 77 Q HN 0.388 nan 8.270 nan 0.000 0.428 78 S N -0.793 114.867 115.700 -0.066 0.000 2.627 78 S HA 0.289 4.759 4.470 0.000 0.000 0.283 78 S C 0.431 174.996 174.600 -0.059 0.000 1.127 78 S CA -0.801 57.362 58.200 -0.061 0.000 0.863 78 S CB 1.409 64.565 63.200 -0.073 0.000 1.121 78 S HN 0.696 nan 8.310 nan 0.000 0.479 79 E N 0.572 120.746 120.200 -0.044 0.000 2.216 79 E HA 0.009 4.359 4.350 0.000 0.000 0.192 79 E C 1.062 177.637 176.600 -0.041 0.000 0.988 79 E CA 0.849 57.227 56.400 -0.036 0.000 0.834 79 E CB -0.713 28.973 29.700 -0.023 0.000 0.772 79 E HN 0.678 nan 8.360 nan 0.000 0.479 80 V N 0.243 120.127 119.914 -0.050 0.000 2.427 80 V HA 0.356 4.476 4.120 0.000 0.000 0.286 80 V C -0.107 175.918 176.094 -0.116 0.000 1.034 80 V CA -1.274 60.993 62.300 -0.054 0.000 0.893 80 V CB 1.436 33.246 31.823 -0.022 0.000 0.982 80 V HN -0.049 nan 8.190 nan 0.000 0.452 81 Q N 3.734 123.444 119.800 -0.149 0.000 2.330 81 Q HA 0.401 4.741 4.340 0.000 0.000 0.279 81 Q C -0.947 174.784 176.000 -0.448 0.000 1.024 81 Q CA 0.370 55.985 55.803 -0.313 0.000 0.900 81 Q CB 0.759 29.274 28.738 -0.372 0.000 1.221 81 Q HN 0.866 nan 8.270 nan 0.000 0.396 82 L N 4.462 125.391 121.223 -0.489 0.000 2.325 82 L HA 0.455 4.795 4.340 0.000 0.000 0.278 82 L C -0.980 175.547 176.870 -0.572 0.000 1.023 82 L CA -0.963 53.611 54.840 -0.444 0.000 0.811 82 L CB 0.953 42.786 42.059 -0.375 0.000 1.249 82 L HN 0.705 nan 8.230 nan 0.000 0.431 83 Y N 0.392 120.636 120.300 -0.092 0.000 2.352 83 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 83 Y C 0.260 176.129 175.900 -0.053 0.000 0.992 83 Y CA -0.762 57.303 58.100 -0.058 0.000 1.100 83 Y CB 1.437 39.873 38.460 -0.040 0.000 1.192 83 Y HN 0.490 nan 8.280 nan 0.000 0.458 84 E N 2.803 123.056 120.200 0.088 0.000 2.417 84 E HA -0.081 4.269 4.350 0.000 0.000 0.261 84 E C -0.423 176.212 176.600 0.059 0.000 1.000 84 E CA -0.237 56.190 56.400 0.045 0.000 0.919 84 E CB 0.417 30.135 29.700 0.029 0.000 0.955 84 E HN 0.557 nan 8.360 nan 0.000 0.455 85 N N 3.821 122.546 118.700 0.041 0.000 2.401 85 N HA 0.069 4.809 4.740 0.000 0.000 0.255 85 N C 0.214 175.734 175.510 0.018 0.000 1.110 85 N CA 0.265 53.335 53.050 0.034 0.000 0.949 85 N CB 1.357 39.867 38.487 0.039 0.000 1.110 85 N HN 0.514 nan 8.380 nan 0.000 0.490 86 A N 4.130 126.957 122.820 0.012 0.000 2.070 86 A HA -0.033 4.287 4.320 0.000 0.000 0.220 86 A C 2.082 179.663 177.584 -0.005 0.000 1.159 86 A CA 1.558 53.595 52.037 -0.001 0.000 0.656 86 A CB -0.778 18.218 19.000 -0.006 0.000 0.800 86 A HN 0.790 nan 8.150 nan 0.000 0.453 87 A N 0.146 122.969 122.820 0.005 0.000 1.948 87 A HA 0.042 4.362 4.320 0.000 0.000 0.220 87 A C 2.486 180.074 177.584 0.007 0.000 1.177 87 A CA 2.264 54.307 52.037 0.011 0.000 0.636 87 A CB -0.999 18.013 19.000 0.019 0.000 0.815 87 A HN 1.055 nan 8.150 nan 0.000 0.449 88 A N -0.689 122.129 122.820 -0.003 0.000 1.845 88 A HA -0.206 4.114 4.320 0.000 0.000 0.215 88 A C 2.114 179.648 177.584 -0.084 0.000 1.195 88 A CA 1.773 53.798 52.037 -0.021 0.000 0.616 88 A CB -0.603 18.387 19.000 -0.016 0.000 0.832 88 A HN 0.591 nan 8.150 nan 0.000 0.443 89 E N 0.114 120.249 120.200 -0.108 0.000 2.077 89 E HA -0.144 4.206 4.350 0.000 0.000 0.193 89 E C 1.017 177.581 176.600 -0.059 0.000 0.989 89 E CA 0.328 56.613 56.400 -0.190 0.000 0.800 89 E CB -0.032 29.609 29.700 -0.099 0.000 0.746 89 E HN 0.555 nan 8.360 nan 0.000 0.452 94 I N -0.229 120.475 120.570 0.223 0.000 3.241 94 I HA 0.062 4.232 4.170 0.000 0.000 0.280 94 I C 0.766 176.735 176.117 -0.246 0.000 1.320 94 I CA 1.866 63.140 61.300 -0.043 0.000 1.413 94 I CB -0.958 37.027 38.000 -0.025 0.000 1.060 94 I HN 0.332 nan 8.210 nan 0.000 0.500 95 H N -0.216 118.941 119.070 0.144 0.000 2.767 95 H HA 0.396 4.952 4.556 0.000 0.000 0.260 95 H C 0.362 175.781 175.328 0.152 0.000 1.172 95 H CA -0.543 55.635 56.048 0.217 0.000 1.048 95 H CB 0.430 30.437 29.762 0.407 0.000 1.697 95 H HN 0.160 nan 8.280 nan 0.000 0.606 96 R N 1.542 122.111 120.500 0.115 0.000 2.438 96 R HA 0.069 4.409 4.340 0.000 0.000 0.287 96 R C 0.085 176.292 176.300 -0.156 0.000 1.077 96 R CA -0.264 55.818 56.100 -0.029 0.000 1.034 96 R CB 0.490 30.696 30.300 -0.157 0.000 0.993 96 R HN 0.229 nan 8.270 nan 0.000 0.459 97 N N 0.000 118.576 118.700 -0.207 0.000 1.763 97 N HA 0.000 4.740 4.740 0.000 0.000 0.220 97 N CA 0.000 52.921 53.050 -0.215 0.000 0.885 97 N CB 0.000 38.333 38.487 -0.257 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667