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_L 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 0.000 177.664 177.584 0.133 0.000 1.274 2 A CA 0.000 52.101 52.037 0.106 0.000 0.836 2 A CB 0.000 19.064 19.000 0.106 0.000 0.831 3 I N 1.853 122.547 120.570 0.206 0.000 2.441 3 I HA 0.190 4.360 4.170 0.001 0.000 0.287 3 I C -0.065 176.167 176.117 0.191 0.000 1.049 3 I CA -0.197 61.235 61.300 0.220 0.000 1.381 3 I CB 0.893 39.099 38.000 0.344 0.000 1.409 3 I HN 0.621 nan 8.210 nan 0.000 0.523 4 D N 5.603 126.024 120.400 0.036 0.000 2.312 4 D HA 0.012 4.652 4.640 0.001 0.000 0.252 4 D C 0.879 177.021 176.300 -0.264 0.000 1.150 4 D CA 0.011 53.983 54.000 -0.047 0.000 0.870 4 D CB 1.822 42.600 40.800 -0.037 0.000 1.153 4 D HN 0.357 nan 8.370 nan 0.000 0.457 5 V N 5.387 125.054 119.914 -0.412 0.000 2.453 5 V HA -0.235 3.886 4.120 0.001 0.000 0.252 5 V C 2.088 177.996 176.094 -0.309 0.000 1.068 5 V CA 1.687 63.554 62.300 -0.722 0.000 1.070 5 V CB -0.312 31.247 31.823 -0.441 0.000 0.664 5 V HN 0.634 nan 8.190 nan 0.000 0.461 6 L N -0.323 120.811 121.223 -0.148 0.000 2.362 6 L HA -0.067 4.274 4.340 0.001 0.000 0.219 6 L C 2.004 178.819 176.870 -0.092 0.000 1.134 6 L CA 1.188 55.991 54.840 -0.062 0.000 0.807 6 L CB -0.641 41.398 42.059 -0.034 0.000 0.927 6 L HN 0.331 nan 8.230 nan 0.000 0.447 7 D N -0.671 119.654 120.400 -0.125 0.000 2.347 7 D HA -0.049 4.591 4.640 0.001 0.000 0.215 7 D C 2.035 178.255 176.300 -0.132 0.000 0.976 7 D CA 0.728 54.665 54.000 -0.106 0.000 0.884 7 D CB 0.548 41.301 40.800 -0.079 0.000 0.915 7 D HN 0.170 nan 8.370 nan 0.000 0.526 8 V N 0.049 119.846 119.914 -0.196 0.000 2.690 8 V HA 0.167 4.288 4.120 0.001 0.000 0.240 8 V C 0.925 176.898 176.094 -0.202 0.000 1.078 8 V CA 0.525 62.703 62.300 -0.203 0.000 1.102 8 V CB 0.853 32.498 31.823 -0.297 0.000 0.800 8 V HN -0.021 nan 8.190 nan 0.000 0.479 9 I N 0.784 121.221 120.570 -0.222 0.000 2.512 9 I HA 0.334 4.504 4.170 0.001 0.000 0.287 9 I C 0.007 175.986 176.117 -0.231 0.000 1.069 9 I CA -0.314 60.781 61.300 -0.340 0.000 1.056 9 I CB 2.162 39.735 38.000 -0.711 0.000 1.229 9 I HN 0.184 nan 8.210 nan 0.000 0.429 10 S N 5.118 120.698 115.700 -0.200 0.000 2.593 10 S HA 0.190 4.661 4.470 0.001 0.000 0.269 10 S C 0.944 175.539 174.600 -0.008 0.000 1.334 10 S CA -0.560 57.592 58.200 -0.081 0.000 1.015 10 S CB 1.295 64.446 63.200 -0.082 0.000 0.912 10 S HN 0.610 nan 8.310 nan 0.000 0.541 11 L N 2.491 123.758 121.223 0.074 0.000 2.127 11 L HA -0.066 4.275 4.340 0.001 0.000 0.211 11 L C 2.799 179.708 176.870 0.065 0.000 1.089 11 L CA 2.268 57.183 54.840 0.126 0.000 0.757 11 L CB -1.248 40.844 42.059 0.056 0.000 0.899 11 L HN 1.014 nan 8.230 nan 0.000 0.434 12 S N -1.188 114.517 115.700 0.009 0.000 2.382 12 S HA -0.171 4.299 4.470 0.001 0.000 0.228 12 S C 2.045 176.619 174.600 -0.042 0.000 1.027 12 S CA 1.420 59.618 58.200 -0.004 0.000 0.991 12 S CB -0.291 62.899 63.200 -0.018 0.000 0.823 12 S HN 0.476 nan 8.310 nan 0.000 0.469 13 L N -0.313 120.836 121.223 -0.123 0.000 2.056 13 L HA -0.015 4.325 4.340 0.001 0.000 0.207 13 L C 2.301 179.012 176.870 -0.266 0.000 1.078 13 L CA 1.203 55.914 54.840 -0.216 0.000 0.749 13 L CB -0.599 41.263 42.059 -0.328 0.000 0.901 13 L HN 0.300 nan 8.230 nan 0.000 0.433 14 F N 0.669 120.451 119.950 -0.279 0.000 2.095 14 F HA -0.246 4.281 4.527 0.001 0.000 0.298 14 F C 2.513 178.180 175.800 -0.222 0.000 1.104 14 F CA 1.488 59.177 58.000 -0.517 0.000 1.232 14 F CB -0.526 37.916 39.000 -0.930 0.000 0.987 14 F HN -0.076 nan 8.300 nan 0.000 0.475 15 K N -0.180 120.271 120.400 0.085 0.000 2.103 15 K HA -0.228 4.092 4.320 0.001 0.000 0.207 15 K C 2.021 178.682 176.600 0.101 0.000 1.048 15 K CA 1.637 58.001 56.287 0.127 0.000 0.930 15 K CB -0.336 32.256 32.500 0.155 0.000 0.716 15 K HN 0.392 nan 8.250 nan 0.000 0.444 16 Q N 0.280 120.106 119.800 0.042 0.000 2.167 16 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 16 Q C 2.169 178.189 176.000 0.034 0.000 0.970 16 Q CA 1.143 56.960 55.803 0.023 0.000 0.855 16 Q CB 0.009 28.738 28.738 -0.015 0.000 0.911 16 Q HN 0.212 nan 8.270 nan 0.000 0.438 17 Q N 1.384 121.210 119.800 0.044 0.000 2.077 17 Q HA -0.179 4.162 4.340 0.001 0.000 0.206 17 Q C 1.636 177.703 176.000 0.112 0.000 0.989 17 Q CA 1.695 57.553 55.803 0.091 0.000 0.853 17 Q CB -0.142 28.699 28.738 0.172 0.000 0.907 17 Q HN 0.629 nan 8.270 nan 0.000 0.418 18 I N -2.915 117.726 120.570 0.119 0.000 3.875 18 I HA 0.257 4.428 4.170 0.001 0.000 0.329 18 I C -0.646 175.494 176.117 0.038 0.000 1.295 18 I CA 0.051 61.360 61.300 0.014 0.000 1.129 18 I CB -0.359 37.481 38.000 -0.267 0.000 1.008 18 I HN 0.067 nan 8.210 nan 0.000 0.413 19 E N 1.049 121.288 120.200 0.066 0.000 2.297 19 E HA -0.276 4.074 4.350 0.001 0.000 0.228 19 E C -0.406 176.255 176.600 0.101 0.000 1.213 19 E CA 0.325 56.765 56.400 0.067 0.000 0.712 19 E CB -1.731 27.999 29.700 0.051 0.000 1.202 19 E HN 0.634 nan 8.360 nan 0.000 0.376 20 F N 0.733 120.647 119.950 -0.060 0.000 2.385 20 F HA 0.217 4.744 4.527 0.000 0.000 0.360 20 F C 1.217 177.012 175.800 -0.009 0.000 1.122 20 F CA -0.708 57.261 58.000 -0.050 0.000 1.090 20 F CB 0.856 39.760 39.000 -0.160 0.000 1.150 20 F HN -0.162 nan 8.300 nan 0.000 0.472 21 E N 3.208 123.182 120.200 -0.377 0.000 2.042 21 E HA -0.048 4.302 4.350 0.001 0.000 0.189 21 E C 0.350 176.807 176.600 -0.238 0.000 0.974 21 E CA 0.787 57.048 56.400 -0.232 0.000 0.806 21 E CB -0.242 29.340 29.700 -0.197 0.000 0.769 21 E HN 0.670 nan 8.360 nan 0.000 0.451 22 E N 1.379 121.284 120.200 -0.492 0.000 2.409 22 E HA 0.007 4.357 4.350 0.001 0.000 0.257 22 E C 0.243 176.878 176.600 0.059 0.000 1.150 22 E CA 0.380 56.643 56.400 -0.229 0.000 0.942 22 E CB 0.365 29.905 29.700 -0.267 0.000 0.979 22 E HN 0.033 nan 8.360 nan 0.000 0.447 23 D N 0.631 121.087 120.400 0.092 0.000 2.479 23 D HA -0.019 4.622 4.640 0.001 0.000 0.218 23 D C -0.238 176.143 176.300 0.134 0.000 1.177 23 D CA 0.140 54.216 54.000 0.127 0.000 0.830 23 D CB 0.290 41.129 40.800 0.065 0.000 1.014 23 D HN 0.429 nan 8.370 nan 0.000 0.503 24 D N 0.128 120.627 120.400 0.166 0.000 2.368 24 D HA 0.003 4.644 4.640 0.001 0.000 0.218 24 D C 1.048 177.441 176.300 0.155 0.000 1.112 24 D CA -0.178 53.901 54.000 0.132 0.000 0.834 24 D CB 0.302 41.163 40.800 0.103 0.000 0.953 24 D HN -0.103 nan 8.370 nan 0.000 0.505 25 R N 0.454 121.083 120.500 0.215 0.000 2.629 25 R HA 0.153 4.493 4.340 0.001 0.000 0.408 25 R C 0.098 176.421 176.300 0.038 0.000 1.057 25 R CA -0.240 55.933 56.100 0.122 0.000 1.119 25 R CB 0.390 30.766 30.300 0.126 0.000 1.403 25 R HN 0.013 nan 8.270 nan 0.000 0.576 26 D N 1.350 121.784 120.400 0.056 0.000 2.123 26 D HA -0.194 4.446 4.640 0.001 0.000 0.196 26 D C 1.617 177.898 176.300 -0.031 0.000 0.992 26 D CA 1.292 55.304 54.000 0.020 0.000 0.833 26 D CB 0.326 41.144 40.800 0.031 0.000 0.954 26 D HN 0.368 nan 8.370 nan 0.000 0.455 27 E N -0.326 119.852 120.200 -0.038 0.000 2.051 27 E HA -0.159 4.191 4.350 0.001 0.000 0.192 27 E C 2.064 178.583 176.600 -0.135 0.000 0.991 27 E CA 0.429 56.789 56.400 -0.067 0.000 0.799 27 E CB -0.050 29.620 29.700 -0.050 0.000 0.748 27 E HN 0.079 nan 8.360 nan 0.000 0.449 28 L N 0.990 122.107 121.223 -0.177 0.000 2.017 28 L HA -0.142 4.198 4.340 0.001 0.000 0.208 28 L C 2.153 178.711 176.870 -0.521 0.000 1.073 28 L CA 1.527 56.144 54.840 -0.372 0.000 0.745 28 L CB -0.399 41.456 42.059 -0.340 0.000 0.894 28 L HN 0.213 nan 8.230 nan 0.000 0.432 29 I N -0.934 119.493 120.570 -0.239 0.000 2.208 29 I HA -0.352 3.818 4.170 0.001 0.000 0.245 29 I C 2.223 178.321 176.117 -0.030 0.000 1.097 29 I CA 1.829 63.130 61.300 0.002 0.000 1.363 29 I CB -0.628 37.401 38.000 0.047 0.000 1.051 29 I HN 0.300 nan 8.210 nan 0.000 0.413 30 T N 1.027 115.513 114.554 -0.113 0.000 2.720 30 T HA -0.212 4.138 4.350 0.001 0.000 0.268 30 T C 1.944 176.578 174.700 -0.111 0.000 1.037 30 T CA 1.336 63.358 62.100 -0.130 0.000 1.144 30 T CB -0.343 68.472 68.868 -0.089 0.000 0.864 30 T HN 0.322 nan 8.240 nan 0.000 0.444 31 L N -0.354 120.785 121.223 -0.139 0.000 2.046 31 L HA -0.135 4.205 4.340 0.001 0.000 0.208 31 L C 2.325 179.210 176.870 0.024 0.000 1.077 31 L CA 1.539 56.321 54.840 -0.095 0.000 0.747 31 L CB -0.322 41.633 42.059 -0.174 0.000 0.896 31 L HN 0.234 nan 8.230 nan 0.000 0.432 32 Y N -0.043 120.272 120.300 0.025 0.000 2.181 32 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 32 Y C 2.676 178.652 175.900 0.127 0.000 1.146 32 Y CA 0.699 58.833 58.100 0.057 0.000 1.164 32 Y CB -1.409 37.054 38.460 0.004 0.000 0.982 32 Y HN 0.273 nan 8.280 nan 0.000 0.515 33 A N 0.008 122.918 122.820 0.149 0.000 1.902 33 A HA -0.258 4.063 4.320 0.001 0.000 0.217 33 A C 2.173 179.734 177.584 -0.038 0.000 1.181 33 A CA 1.919 53.749 52.037 -0.344 0.000 0.623 33 A CB -0.781 17.477 19.000 -1.236 0.000 0.818 33 A HN 0.553 nan 8.150 nan 0.000 0.443 34 Q N -0.757 119.055 119.800 0.019 0.000 2.119 34 Q HA -0.051 4.290 4.340 0.001 0.000 0.201 34 Q C 2.425 178.549 176.000 0.206 0.000 0.972 34 Q CA 1.231 57.110 55.803 0.128 0.000 0.847 34 Q CB -0.365 28.420 28.738 0.079 0.000 0.903 34 Q HN 0.689 nan 8.270 nan 0.000 0.433 35 A N 1.247 124.175 122.820 0.181 0.000 1.873 35 A HA -0.115 4.205 4.320 0.001 0.000 0.215 35 A C 2.329 180.056 177.584 0.239 0.000 1.186 35 A CA 1.556 53.707 52.037 0.191 0.000 0.616 35 A CB -0.858 18.244 19.000 0.170 0.000 0.823 35 A HN 0.389 nan 8.150 nan 0.000 0.442 36 A N -1.177 121.798 122.820 0.259 0.000 1.883 36 A HA -0.098 4.222 4.320 0.001 0.000 0.217 36 A C 2.071 179.882 177.584 0.378 0.000 1.186 36 A CA 1.786 54.008 52.037 0.310 0.000 0.624 36 A CB -0.754 18.455 19.000 0.348 0.000 0.822 36 A HN 0.655 nan 8.150 nan 0.000 0.444 37 F N 1.005 121.078 119.950 0.205 0.000 2.146 37 F HA -0.127 4.400 4.527 0.000 0.000 0.298 37 F C 1.894 177.805 175.800 0.185 0.000 1.096 37 F CA 1.913 60.027 58.000 0.190 0.000 1.275 37 F CB -0.441 38.652 39.000 0.154 0.000 1.008 37 F HN 0.373 nan 8.300 nan 0.000 0.480 38 D N -1.032 119.472 120.400 0.173 0.000 2.097 38 D HA -0.290 4.350 4.640 0.001 0.000 0.195 38 D C 2.234 178.579 176.300 0.074 0.000 0.989 38 D CA 1.689 55.731 54.000 0.070 0.000 0.827 38 D CB -0.680 40.209 40.800 0.147 0.000 0.966 38 D HN 0.396 nan 8.370 nan 0.000 0.456 39 Y N 1.022 121.365 120.300 0.071 0.000 2.053 39 Y HA -0.191 4.359 4.550 0.000 0.000 0.277 39 Y C 1.365 177.334 175.900 0.116 0.000 1.159 39 Y CA 1.075 59.233 58.100 0.097 0.000 1.125 39 Y CB -0.716 37.805 38.460 0.102 0.000 0.969 39 Y HN 0.078 nan 8.280 nan 0.000 0.492 43 W N 1.081 122.199 121.300 -0.305 0.000 2.355 43 W HA -0.195 4.466 4.660 0.000 0.000 0.309 43 W C 1.586 178.015 176.519 -0.150 0.000 1.206 43 W CA 2.090 59.268 57.345 -0.278 0.000 1.284 43 W CB -0.153 29.056 29.460 -0.418 0.000 1.145 43 W HN 0.197 nan 8.180 nan 0.000 0.502 44 C N -0.202 119.276 119.300 0.297 0.000 2.440 44 C HA -0.155 4.305 4.460 0.001 0.000 0.278 44 C C 0.832 175.752 174.990 -0.117 0.000 1.295 44 C CA 1.185 60.316 59.018 0.189 0.000 1.738 44 C CB -1.376 26.538 27.740 0.292 0.000 1.987 44 C HN 0.530 nan 8.230 nan 0.000 0.492 45 D N 0.687 120.997 120.400 -0.149 0.000 2.697 45 D HA -0.186 4.455 4.640 0.001 0.000 0.235 45 D C -0.261 175.851 176.300 -0.313 0.000 1.167 45 D CA 0.831 54.706 54.000 -0.209 0.000 0.656 45 D CB -0.856 39.823 40.800 -0.201 0.000 1.025 45 D HN 0.634 nan 8.370 nan 0.000 0.419 46 E N 0.114 120.015 120.200 -0.499 0.000 2.267 46 E HA 0.406 4.756 4.350 0.001 0.000 0.241 46 E C -2.062 174.168 176.600 -0.615 0.000 0.950 46 E CA -1.993 53.949 56.400 -0.762 0.000 0.776 46 E CB 1.061 29.840 29.700 -1.536 0.000 1.207 46 E HN 0.082 nan 8.360 nan 0.000 0.436 47 P HA 0.021 nan 4.420 nan 0.000 0.237 47 P C 0.674 177.899 177.300 -0.126 0.000 1.178 47 P CA 0.584 63.582 63.100 -0.170 0.000 0.766 47 P CB 0.366 31.996 31.700 -0.117 0.000 0.876 48 A N -1.364 121.327 122.820 -0.215 0.000 2.067 48 A HA -0.103 4.218 4.320 0.001 0.000 0.219 48 A C 0.529 178.163 177.584 0.085 0.000 1.158 48 A CA 0.420 52.403 52.037 -0.089 0.000 0.661 48 A CB -1.027 17.907 19.000 -0.111 0.000 0.801 48 A HN 0.163 nan 8.150 nan 0.000 0.452 49 W N 1.107 122.412 121.300 0.008 0.000 2.585 49 W HA 0.348 5.008 4.660 0.001 0.000 0.337 49 W C 0.491 177.028 176.519 0.030 0.000 1.226 49 W CA -0.798 56.558 57.345 0.019 0.000 1.463 49 W CB 0.127 29.600 29.460 0.021 0.000 1.458 49 W HN 0.201 nan 8.180 nan 0.000 0.458 50 K N 2.034 122.572 120.400 0.230 0.000 2.313 50 K HA 0.110 4.430 4.320 0.001 0.000 0.197 50 K C 0.592 177.269 176.600 0.129 0.000 1.061 50 K CA 0.473 56.847 56.287 0.146 0.000 0.980 50 K CB 0.252 32.810 32.500 0.097 0.000 0.888 50 K HN 0.290 nan 8.250 nan 0.000 0.502 51 V N -3.113 116.873 119.914 0.119 0.000 3.001 51 V HA 0.625 4.745 4.120 0.001 0.000 0.314 51 V C 1.279 177.411 176.094 0.064 0.000 1.099 51 V CA -0.604 61.744 62.300 0.080 0.000 0.989 51 V CB 1.528 33.379 31.823 0.047 0.000 1.040 51 V HN 0.021 nan 8.190 nan 0.000 0.434 52 A N 2.126 124.967 122.820 0.036 0.000 1.915 52 A HA -0.182 4.139 4.320 0.001 0.000 0.220 52 A C 2.241 179.797 177.584 -0.048 0.000 1.198 52 A CA 3.256 55.288 52.037 -0.007 0.000 0.647 52 A CB -1.154 17.819 19.000 -0.045 0.000 0.825 52 A HN 1.936 nan 8.150 nan 0.000 0.456 53 A N -0.557 122.238 122.820 -0.041 0.000 2.070 53 A HA -0.146 4.175 4.320 0.001 0.000 0.220 53 A C 1.597 179.127 177.584 -0.090 0.000 1.159 53 A CA 1.699 53.699 52.037 -0.062 0.000 0.656 53 A CB -0.510 18.468 19.000 -0.036 0.000 0.800 53 A HN 0.530 nan 8.150 nan 0.000 0.453 54 D N 0.119 120.473 120.400 -0.077 0.000 2.264 54 D HA -0.033 4.607 4.640 0.001 0.000 0.208 54 D C 0.538 176.563 176.300 -0.458 0.000 0.966 54 D CA 0.419 54.341 54.000 -0.131 0.000 0.864 54 D CB -0.184 40.647 40.800 0.050 0.000 0.933 54 D HN 0.283 nan 8.370 nan 0.000 0.499 55 I N 2.995 123.289 120.570 -0.460 0.000 2.517 55 I HA 0.083 4.253 4.170 0.001 0.000 0.285 55 I C -1.987 173.753 176.117 -0.629 0.000 1.106 55 I CA -2.086 58.763 61.300 -0.752 0.000 1.402 55 I CB -0.343 37.447 38.000 -0.350 0.000 1.399 55 I HN -0.289 nan 8.210 nan 0.000 0.535 56 P HA 0.131 nan 4.420 nan 0.000 0.272 56 P C 0.592 177.690 177.300 -0.338 0.000 1.223 56 P CA -0.222 62.545 63.100 -0.555 0.000 0.784 56 P CB 0.783 31.910 31.700 -0.956 0.000 0.923 57 A N 2.502 125.212 122.820 -0.183 0.000 1.940 57 A HA -0.164 4.156 4.320 0.001 0.000 0.219 57 A C 2.101 179.655 177.584 -0.050 0.000 1.176 57 A CA 2.173 54.150 52.037 -0.100 0.000 0.631 57 A CB -1.632 17.337 19.000 -0.053 0.000 0.814 57 A HN 0.564 nan 8.150 nan 0.000 0.446 58 A N -0.683 122.143 122.820 0.011 0.000 1.930 58 A HA 0.047 4.368 4.320 0.001 0.000 0.217 58 A C 2.192 179.817 177.584 0.068 0.000 1.175 58 A CA 1.633 53.724 52.037 0.091 0.000 0.627 58 A CB -0.796 18.344 19.000 0.232 0.000 0.815 58 A HN 0.378 nan 8.150 nan 0.000 0.443 59 V N 0.234 120.149 119.914 0.001 0.000 2.407 59 V HA -0.270 3.850 4.120 0.001 0.000 0.248 59 V C 2.379 178.482 176.094 0.015 0.000 1.055 59 V CA 2.306 64.610 62.300 0.007 0.000 1.049 59 V CB -0.685 31.063 31.823 -0.124 0.000 0.662 59 V HN 0.558 nan 8.190 nan 0.000 0.455 60 K N 0.393 120.770 120.400 -0.039 0.000 2.103 60 K HA -0.119 4.201 4.320 0.001 0.000 0.207 60 K C 2.254 178.853 176.600 -0.001 0.000 1.048 60 K CA 1.443 57.717 56.287 -0.021 0.000 0.930 60 K CB -0.640 31.806 32.500 -0.089 0.000 0.716 60 K HN 0.559 nan 8.250 nan 0.000 0.444 61 G N 1.304 110.106 108.800 0.004 0.000 2.421 61 G HA2 -0.280 3.680 3.960 0.001 0.000 0.216 61 G HA3 -0.280 3.680 3.960 0.001 0.000 0.216 61 G C 1.652 176.586 174.900 0.058 0.000 1.171 61 G CA 0.944 46.056 45.100 0.021 0.000 0.775 61 G HN 0.357 nan 8.290 nan 0.000 0.543 62 A N 0.035 122.896 122.820 0.068 0.000 1.933 62 A HA 0.064 4.385 4.320 0.001 0.000 0.218 62 A C 2.601 180.268 177.584 0.139 0.000 1.175 62 A CA 1.859 53.944 52.037 0.080 0.000 0.628 62 A CB -0.567 18.466 19.000 0.054 0.000 0.814 62 A HN 0.273 nan 8.150 nan 0.000 0.444 63 V N 0.054 120.074 119.914 0.177 0.000 2.358 63 V HA -0.251 3.869 4.120 0.001 0.000 0.246 63 V C 2.551 178.855 176.094 0.350 0.000 1.047 63 V CA 1.895 64.369 62.300 0.290 0.000 1.035 63 V CB -0.763 31.275 31.823 0.358 0.000 0.658 63 V HN 0.579 nan 8.190 nan 0.000 0.452 64 L N -0.767 120.599 121.223 0.239 0.000 2.042 64 L HA -0.212 4.129 4.340 0.001 0.000 0.210 64 L C 2.419 179.475 176.870 0.310 0.000 1.076 64 L CA 1.570 56.570 54.840 0.266 0.000 0.749 64 L CB -0.544 41.556 42.059 0.070 0.000 0.893 64 L HN 0.302 nan 8.230 nan 0.000 0.432 65 L N -1.173 120.165 121.223 0.192 0.000 2.046 65 L HA -0.188 4.152 4.340 0.001 0.000 0.208 65 L C 2.488 179.438 176.870 0.132 0.000 1.077 65 L CA 0.837 55.760 54.840 0.139 0.000 0.747 65 L CB -0.475 41.637 42.059 0.088 0.000 0.896 65 L HN 0.055 nan 8.230 nan 0.000 0.432 66 V N -0.391 119.617 119.914 0.158 0.000 2.307 66 V HA -0.306 3.815 4.120 0.001 0.000 0.245 66 V C 2.236 178.393 176.094 0.106 0.000 1.045 66 V CA 1.874 64.238 62.300 0.107 0.000 1.024 66 V CB -0.632 31.279 31.823 0.146 0.000 0.651 66 V HN 0.385 nan 8.190 nan 0.000 0.449 67 F N 1.996 122.008 119.950 0.102 0.000 2.065 67 F HA -0.243 4.285 4.527 0.000 0.000 0.298 67 F C 2.259 178.074 175.800 0.024 0.000 1.112 67 F CA 1.911 59.960 58.000 0.082 0.000 1.212 67 F CB -0.652 38.471 39.000 0.206 0.000 0.975 67 F HN 0.066 nan 8.300 nan 0.000 0.476 68 A N -0.439 122.314 122.820 -0.111 0.000 1.930 68 A HA -0.114 4.207 4.320 0.001 0.000 0.217 68 A C 1.176 178.601 177.584 -0.265 0.000 1.175 68 A CA 1.146 53.037 52.037 -0.242 0.000 0.627 68 A CB -1.194 17.837 19.000 0.053 0.000 0.815 68 A HN 0.571 nan 8.150 nan 0.000 0.443 72 E N 0.195 120.131 120.200 -0.440 0.000 2.190 72 E HA 0.079 4.429 4.350 0.001 0.000 0.191 72 E C -0.298 175.933 176.600 -0.616 0.000 0.978 72 E CA 0.879 56.962 56.400 -0.527 0.000 0.839 72 E CB -0.186 29.123 29.700 -0.653 0.000 0.787 72 E HN 0.552 nan 8.360 nan 0.000 0.473 73 H N 0.350 119.287 119.070 -0.222 0.000 2.725 73 H HA 0.340 4.896 4.556 0.000 0.000 0.283 73 H C 0.832 176.035 175.328 -0.208 0.000 1.110 73 H CA -0.429 55.510 56.048 -0.181 0.000 1.289 73 H CB 0.931 30.608 29.762 -0.143 0.000 1.400 73 H HN -0.166 nan 8.280 nan 0.000 0.493 74 R N 1.128 121.573 120.500 -0.092 0.000 2.300 74 R HA 0.042 4.383 4.340 0.001 0.000 0.199 74 R C 0.294 176.557 176.300 -0.061 0.000 0.920 74 R CA 0.266 56.297 56.100 -0.114 0.000 1.046 74 R CB 0.315 30.544 30.300 -0.119 0.000 0.984 74 R HN 0.546 nan 8.270 nan 0.000 0.493 75 T N -3.718 110.810 114.554 -0.044 0.000 2.887 75 T HA 0.566 4.917 4.350 0.001 0.000 0.288 75 T C 0.992 175.666 174.700 -0.042 0.000 1.021 75 T CA -0.448 61.630 62.100 -0.038 0.000 1.000 75 T CB 2.407 71.255 68.868 -0.034 0.000 1.034 75 T HN -0.030 nan 8.240 nan 0.000 0.467 76 A N 1.601 124.399 122.820 -0.037 0.000 2.070 76 A HA 0.107 4.427 4.320 0.001 0.000 0.220 76 A C 0.952 178.508 177.584 -0.046 0.000 1.159 76 A CA 0.877 52.891 52.037 -0.039 0.000 0.656 76 A CB -0.434 18.550 19.000 -0.027 0.000 0.800 76 A HN 0.850 nan 8.150 nan 0.000 0.453 77 Q N -0.930 118.843 119.800 -0.046 0.000 2.397 77 Q HA 0.561 4.901 4.340 0.001 0.000 0.275 77 Q C -0.946 175.021 176.000 -0.056 0.000 1.090 77 Q CA -0.402 55.369 55.803 -0.053 0.000 0.809 77 Q CB 2.324 31.037 28.738 -0.042 0.000 1.362 77 Q HN 0.393 nan 8.270 nan 0.000 0.431 78 S N -0.197 115.461 115.700 -0.070 0.000 2.627 78 S HA 0.387 4.858 4.470 0.001 0.000 0.283 78 S C -0.118 174.444 174.600 -0.064 0.000 1.127 78 S CA -0.745 57.415 58.200 -0.066 0.000 0.863 78 S CB 1.607 64.758 63.200 -0.083 0.000 1.121 78 S HN 0.602 nan 8.310 nan 0.000 0.479 79 E N 0.153 120.323 120.200 -0.049 0.000 2.299 79 E HA 0.104 4.454 4.350 0.001 0.000 0.193 79 E C 0.646 177.217 176.600 -0.048 0.000 0.998 79 E CA 0.723 57.098 56.400 -0.041 0.000 0.851 79 E CB -0.045 29.640 29.700 -0.026 0.000 0.795 79 E HN 0.629 nan 8.360 nan 0.000 0.492 80 V N 0.191 120.070 119.914 -0.059 0.000 2.427 80 V HA 0.331 4.451 4.120 0.001 0.000 0.286 80 V C -0.137 175.876 176.094 -0.134 0.000 1.034 80 V CA -1.345 60.916 62.300 -0.066 0.000 0.893 80 V CB 1.504 33.305 31.823 -0.036 0.000 0.982 80 V HN -0.096 nan 8.190 nan 0.000 0.452 81 Q N 3.890 123.588 119.800 -0.171 0.000 2.315 81 Q HA 0.342 4.682 4.340 0.001 0.000 0.289 81 Q C -0.918 174.786 176.000 -0.494 0.000 1.044 81 Q CA 0.482 56.080 55.803 -0.342 0.000 0.920 81 Q CB 0.635 29.127 28.738 -0.411 0.000 1.214 81 Q HN 0.858 nan 8.270 nan 0.000 0.392 82 L N 4.763 125.685 121.223 -0.502 0.000 2.322 82 L HA 0.434 4.774 4.340 0.001 0.000 0.279 82 L C -0.869 175.669 176.870 -0.553 0.000 1.036 82 L CA -0.947 53.618 54.840 -0.458 0.000 0.807 82 L CB 0.826 42.661 42.059 -0.374 0.000 1.226 82 L HN 0.702 nan 8.230 nan 0.000 0.433 83 Y N 0.435 120.685 120.300 -0.084 0.000 2.377 83 Y HA 0.251 4.801 4.550 0.001 0.000 0.339 83 Y C 0.307 176.182 175.900 -0.042 0.000 1.011 83 Y CA -0.805 57.265 58.100 -0.050 0.000 1.093 83 Y CB 1.399 39.839 38.460 -0.034 0.000 1.201 83 Y HN 0.500 nan 8.280 nan 0.000 0.455 84 E N 2.739 123.005 120.200 0.109 0.000 2.417 84 E HA -0.070 4.281 4.350 0.001 0.000 0.261 84 E C -0.417 176.223 176.600 0.068 0.000 1.000 84 E CA -0.290 56.146 56.400 0.060 0.000 0.919 84 E CB 0.425 30.151 29.700 0.044 0.000 0.955 84 E HN 0.561 nan 8.360 nan 0.000 0.455 85 N N 3.930 122.660 118.700 0.050 0.000 2.402 85 N HA 0.062 4.802 4.740 0.001 0.000 0.252 85 N C 0.291 175.814 175.510 0.021 0.000 1.118 85 N CA 0.324 53.397 53.050 0.038 0.000 0.945 85 N CB 1.189 39.702 38.487 0.042 0.000 1.147 85 N HN 0.550 nan 8.380 nan 0.000 0.495 86 A N 4.103 126.931 122.820 0.015 0.000 2.076 86 A HA -0.090 4.230 4.320 0.001 0.000 0.220 86 A C 2.103 179.685 177.584 -0.003 0.000 1.160 86 A CA 1.682 53.720 52.037 0.002 0.000 0.653 86 A CB -0.748 18.249 19.000 -0.004 0.000 0.801 86 A HN 0.776 nan 8.150 nan 0.000 0.455 87 A N 0.089 122.913 122.820 0.006 0.000 1.917 87 A HA 0.052 4.372 4.320 0.001 0.000 0.219 87 A C 2.505 180.092 177.584 0.005 0.000 1.182 87 A CA 2.277 54.321 52.037 0.011 0.000 0.633 87 A CB -1.047 17.965 19.000 0.020 0.000 0.819 87 A HN 1.091 nan 8.150 nan 0.000 0.448 88 A N -0.685 122.132 122.820 -0.004 0.000 1.851 88 A HA -0.219 4.101 4.320 0.001 0.000 0.216 88 A C 2.118 179.642 177.584 -0.100 0.000 1.195 88 A CA 1.838 53.860 52.037 -0.026 0.000 0.622 88 A CB -0.593 18.398 19.000 -0.016 0.000 0.831 88 A HN 0.549 nan 8.150 nan 0.000 0.444 89 E N 0.245 120.366 120.200 -0.132 0.000 2.077 89 E HA -0.137 4.213 4.350 0.001 0.000 0.193 89 E C 1.091 177.652 176.600 -0.064 0.000 0.989 89 E CA 0.409 56.672 56.400 -0.227 0.000 0.800 89 E CB -0.046 29.590 29.700 -0.106 0.000 0.746 89 E HN 0.577 nan 8.360 nan 0.000 0.452 94 I N -0.570 120.125 120.570 0.208 0.000 2.916 94 I HA 0.020 4.190 4.170 0.001 0.000 0.267 94 I C 0.852 176.813 176.117 -0.260 0.000 1.263 94 I CA 1.803 63.070 61.300 -0.055 0.000 1.471 94 I CB -0.651 37.304 38.000 -0.075 0.000 1.089 94 I HN 0.295 nan 8.210 nan 0.000 0.468 95 H N 1.103 120.268 119.070 0.158 0.000 2.581 95 H HA 0.298 4.854 4.556 0.000 0.000 0.275 95 H C 0.294 175.703 175.328 0.136 0.000 1.126 95 H CA -0.669 55.510 56.048 0.219 0.000 1.097 95 H CB 0.289 30.302 29.762 0.419 0.000 1.626 95 H HN 0.325 nan 8.280 nan 0.000 0.565 96 R N 0.874 121.436 120.500 0.102 0.000 2.590 96 R HA 0.096 4.436 4.340 0.001 0.000 0.274 96 R C -0.280 175.929 176.300 -0.151 0.000 1.061 96 R CA -0.265 55.817 56.100 -0.030 0.000 1.081 96 R CB 0.645 30.845 30.300 -0.167 0.000 0.984 96 R HN 0.098 nan 8.270 nan 0.000 0.448 97 N N 0.000 118.577 118.700 -0.205 0.000 1.763 97 N HA 0.000 4.740 4.740 0.001 0.000 0.220 97 N CA 0.000 52.921 53.050 -0.214 0.000 0.885 97 N CB 0.000 38.330 38.487 -0.262 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667