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_J 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 0.000 177.663 177.584 0.131 0.000 1.274 2 A CA 0.000 52.103 52.037 0.111 0.000 0.836 2 A CB 0.000 19.057 19.000 0.096 0.000 0.831 3 I N 2.394 123.087 120.570 0.206 0.000 2.474 3 I HA 0.284 4.454 4.170 0.000 0.000 0.287 3 I C -0.444 175.752 176.117 0.131 0.000 1.048 3 I CA -0.335 61.082 61.300 0.194 0.000 1.383 3 I CB 0.954 39.139 38.000 0.308 0.000 1.412 3 I HN 0.284 nan 8.210 nan 0.000 0.531 4 D N 5.179 125.572 120.400 -0.012 0.000 2.295 4 D HA 0.046 4.686 4.640 0.000 0.000 0.248 4 D C 0.760 176.873 176.300 -0.312 0.000 1.154 4 D CA -0.077 53.865 54.000 -0.097 0.000 0.857 4 D CB 1.861 42.626 40.800 -0.059 0.000 1.117 4 D HN 0.335 nan 8.370 nan 0.000 0.468 5 V N 5.314 124.945 119.914 -0.471 0.000 2.392 5 V HA -0.210 3.910 4.120 0.000 0.000 0.249 5 V C 2.026 177.947 176.094 -0.288 0.000 1.059 5 V CA 1.630 63.498 62.300 -0.720 0.000 1.051 5 V CB -0.316 31.204 31.823 -0.504 0.000 0.658 5 V HN 0.643 nan 8.190 nan 0.000 0.455 6 L N -0.168 120.967 121.223 -0.146 0.000 2.551 6 L HA -0.040 4.300 4.340 0.000 0.000 0.228 6 L C 1.909 178.731 176.870 -0.080 0.000 1.153 6 L CA 0.947 55.757 54.840 -0.050 0.000 0.851 6 L CB -0.646 41.393 42.059 -0.034 0.000 0.959 6 L HN 0.338 nan 8.230 nan 0.000 0.451 7 D N -0.570 119.758 120.400 -0.120 0.000 2.323 7 D HA -0.047 4.593 4.640 0.000 0.000 0.209 7 D C 2.136 178.362 176.300 -0.123 0.000 0.973 7 D CA 0.745 54.684 54.000 -0.102 0.000 0.874 7 D CB 0.474 41.224 40.800 -0.084 0.000 0.930 7 D HN 0.158 nan 8.370 nan 0.000 0.521 8 V N 0.222 120.028 119.914 -0.180 0.000 2.436 8 V HA 0.129 4.249 4.120 0.000 0.000 0.240 8 V C 1.050 177.040 176.094 -0.173 0.000 1.040 8 V CA 0.629 62.822 62.300 -0.178 0.000 1.052 8 V CB 0.578 32.254 31.823 -0.245 0.000 0.707 8 V HN -0.012 nan 8.190 nan 0.000 0.469 9 I N 0.756 121.215 120.570 -0.185 0.000 2.499 9 I HA 0.347 4.517 4.170 0.000 0.000 0.288 9 I C 0.154 176.166 176.117 -0.175 0.000 1.048 9 I CA -0.325 60.794 61.300 -0.302 0.000 1.062 9 I CB 2.155 39.743 38.000 -0.687 0.000 1.238 9 I HN 0.195 nan 8.210 nan 0.000 0.426 10 S N 5.105 120.709 115.700 -0.160 0.000 2.589 10 S HA 0.144 4.614 4.470 0.000 0.000 0.265 10 S C 0.976 175.602 174.600 0.043 0.000 1.342 10 S CA -0.541 57.629 58.200 -0.051 0.000 1.005 10 S CB 1.134 64.296 63.200 -0.064 0.000 0.909 10 S HN 0.624 nan 8.310 nan 0.000 0.555 11 L N 2.176 123.451 121.223 0.087 0.000 2.042 11 L HA -0.080 4.260 4.340 0.000 0.000 0.210 11 L C 2.811 179.731 176.870 0.083 0.000 1.076 11 L CA 2.534 57.447 54.840 0.121 0.000 0.749 11 L CB -1.487 40.603 42.059 0.051 0.000 0.893 11 L HN 1.052 nan 8.230 nan 0.000 0.432 12 S N -0.892 114.824 115.700 0.026 0.000 2.365 12 S HA -0.243 4.227 4.470 0.000 0.000 0.225 12 S C 2.118 176.703 174.600 -0.026 0.000 1.039 12 S CA 1.876 60.080 58.200 0.007 0.000 1.033 12 S CB -0.619 62.574 63.200 -0.013 0.000 0.887 12 S HN 0.503 nan 8.310 nan 0.000 0.447 13 L N -0.593 120.572 121.223 -0.097 0.000 2.046 13 L HA -0.027 4.313 4.340 0.000 0.000 0.208 13 L C 2.451 179.187 176.870 -0.223 0.000 1.077 13 L CA 1.423 56.151 54.840 -0.186 0.000 0.747 13 L CB -0.573 41.306 42.059 -0.299 0.000 0.896 13 L HN 0.303 nan 8.230 nan 0.000 0.432 14 F N 0.500 120.314 119.950 -0.227 0.000 2.126 14 F HA -0.242 4.285 4.527 0.000 0.000 0.299 14 F C 2.524 178.238 175.800 -0.143 0.000 1.096 14 F CA 1.491 59.235 58.000 -0.427 0.000 1.255 14 F CB -0.395 38.129 39.000 -0.795 0.000 0.997 14 F HN -0.063 nan 8.300 nan 0.000 0.479 15 K N -0.213 120.268 120.400 0.134 0.000 2.097 15 K HA -0.202 4.118 4.320 0.000 0.000 0.206 15 K C 2.019 178.686 176.600 0.112 0.000 1.049 15 K CA 1.481 57.863 56.287 0.159 0.000 0.933 15 K CB -0.341 32.260 32.500 0.168 0.000 0.717 15 K HN 0.388 nan 8.250 nan 0.000 0.442 16 Q N 0.563 120.395 119.800 0.053 0.000 2.124 16 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 16 Q C 2.208 178.232 176.000 0.040 0.000 0.977 16 Q CA 1.425 57.245 55.803 0.027 0.000 0.850 16 Q CB -0.064 28.666 28.738 -0.012 0.000 0.901 16 Q HN 0.225 nan 8.270 nan 0.000 0.429 17 Q N 1.352 121.183 119.800 0.051 0.000 2.077 17 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 17 Q C 1.676 177.748 176.000 0.120 0.000 0.989 17 Q CA 1.801 57.662 55.803 0.096 0.000 0.853 17 Q CB -0.164 28.674 28.738 0.166 0.000 0.907 17 Q HN 0.638 nan 8.270 nan 0.000 0.418 18 I N -3.030 117.617 120.570 0.128 0.000 3.883 18 I HA 0.244 4.414 4.170 0.000 0.000 0.326 18 I C -0.475 175.663 176.117 0.034 0.000 1.283 18 I CA 0.159 61.462 61.300 0.005 0.000 1.161 18 I CB -0.270 37.520 38.000 -0.350 0.000 1.012 18 I HN 0.097 nan 8.210 nan 0.000 0.421 19 E N 0.885 121.127 120.200 0.069 0.000 2.389 19 E HA -0.271 4.079 4.350 0.000 0.000 0.243 19 E C -0.408 176.260 176.600 0.114 0.000 1.154 19 E CA 0.248 56.693 56.400 0.074 0.000 0.723 19 E CB -1.657 28.082 29.700 0.065 0.000 1.261 19 E HN 0.594 nan 8.360 nan 0.000 0.390 20 F N 0.656 120.567 119.950 -0.065 0.000 2.361 20 F HA 0.238 4.765 4.527 0.000 0.000 0.364 20 F C 1.123 176.914 175.800 -0.014 0.000 1.117 20 F CA -0.541 57.426 58.000 -0.055 0.000 1.071 20 F CB 0.765 39.656 39.000 -0.182 0.000 1.188 20 F HN -0.087 nan 8.300 nan 0.000 0.464 21 E N 2.473 122.444 120.200 -0.381 0.000 2.340 21 E HA -0.007 4.343 4.350 0.000 0.000 0.194 21 E C 0.111 176.525 176.600 -0.310 0.000 0.996 21 E CA 0.131 56.382 56.400 -0.249 0.000 0.869 21 E CB 0.228 29.832 29.700 -0.159 0.000 0.835 21 E HN 0.679 nan 8.360 nan 0.000 0.493 22 E N 0.999 120.820 120.200 -0.631 0.000 2.438 22 E HA -0.053 4.297 4.350 0.000 0.000 0.261 22 E C -0.215 176.348 176.600 -0.061 0.000 1.103 22 E CA 0.236 56.408 56.400 -0.380 0.000 0.959 22 E CB 0.405 29.820 29.700 -0.475 0.000 0.958 22 E HN -0.019 nan 8.360 nan 0.000 0.447 23 D N 0.044 120.459 120.400 0.026 0.000 2.431 23 D HA -0.012 4.628 4.640 0.000 0.000 0.213 23 D C -0.142 176.227 176.300 0.114 0.000 1.130 23 D CA 0.145 54.194 54.000 0.082 0.000 0.834 23 D CB 0.293 41.114 40.800 0.036 0.000 0.985 23 D HN 0.362 nan 8.370 nan 0.000 0.504 24 D N -0.840 119.652 120.400 0.154 0.000 2.368 24 D HA 0.048 4.688 4.640 0.000 0.000 0.218 24 D C 0.943 177.337 176.300 0.157 0.000 1.112 24 D CA -0.078 54.000 54.000 0.130 0.000 0.834 24 D CB 0.324 41.186 40.800 0.103 0.000 0.953 24 D HN -0.109 nan 8.370 nan 0.000 0.505 25 R N 0.349 120.980 120.500 0.218 0.000 2.616 25 R HA 0.150 4.490 4.340 0.000 0.000 0.427 25 R C 0.114 176.450 176.300 0.061 0.000 1.030 25 R CA -0.226 55.952 56.100 0.129 0.000 1.133 25 R CB 0.391 30.760 30.300 0.115 0.000 1.444 25 R HN 0.005 nan 8.270 nan 0.000 0.578 26 D N 1.425 121.871 120.400 0.077 0.000 2.123 26 D HA -0.211 4.429 4.640 0.000 0.000 0.196 26 D C 1.637 177.925 176.300 -0.019 0.000 0.992 26 D CA 1.386 55.409 54.000 0.039 0.000 0.833 26 D CB 0.296 41.120 40.800 0.041 0.000 0.954 26 D HN 0.385 nan 8.370 nan 0.000 0.455 27 E N -0.281 119.900 120.200 -0.031 0.000 2.051 27 E HA -0.168 4.182 4.350 0.000 0.000 0.192 27 E C 2.089 178.612 176.600 -0.128 0.000 0.991 27 E CA 0.513 56.875 56.400 -0.063 0.000 0.799 27 E CB -0.097 29.574 29.700 -0.048 0.000 0.748 27 E HN 0.110 nan 8.360 nan 0.000 0.449 28 L N 0.942 122.062 121.223 -0.171 0.000 2.017 28 L HA -0.130 4.210 4.340 0.000 0.000 0.208 28 L C 2.165 178.735 176.870 -0.500 0.000 1.073 28 L CA 1.548 56.171 54.840 -0.362 0.000 0.745 28 L CB -0.351 41.507 42.059 -0.335 0.000 0.894 28 L HN 0.240 nan 8.230 nan 0.000 0.432 29 I N -0.900 119.534 120.570 -0.228 0.000 2.208 29 I HA -0.334 3.836 4.170 0.000 0.000 0.245 29 I C 2.195 178.304 176.117 -0.013 0.000 1.097 29 I CA 1.796 63.096 61.300 0.001 0.000 1.363 29 I CB -0.636 37.415 38.000 0.085 0.000 1.051 29 I HN 0.296 nan 8.210 nan 0.000 0.413 30 T N 1.103 115.595 114.554 -0.104 0.000 2.759 30 T HA -0.196 4.154 4.350 0.000 0.000 0.269 30 T C 1.929 176.561 174.700 -0.113 0.000 1.042 30 T CA 1.210 63.228 62.100 -0.137 0.000 1.140 30 T CB -0.293 68.516 68.868 -0.097 0.000 0.864 30 T HN 0.324 nan 8.240 nan 0.000 0.455 31 L N -0.364 120.781 121.223 -0.131 0.000 2.056 31 L HA -0.110 4.230 4.340 0.000 0.000 0.207 31 L C 2.277 179.172 176.870 0.040 0.000 1.078 31 L CA 1.482 56.270 54.840 -0.087 0.000 0.749 31 L CB -0.308 41.654 42.059 -0.162 0.000 0.901 31 L HN 0.217 nan 8.230 nan 0.000 0.433 32 Y N 0.017 120.343 120.300 0.043 0.000 2.181 32 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 32 Y C 2.665 178.661 175.900 0.160 0.000 1.146 32 Y CA 0.689 58.844 58.100 0.091 0.000 1.164 32 Y CB -1.379 37.116 38.460 0.058 0.000 0.982 32 Y HN 0.277 nan 8.280 nan 0.000 0.515 33 A N -0.031 122.878 122.820 0.149 0.000 1.877 33 A HA -0.254 4.066 4.320 0.000 0.000 0.216 33 A C 2.181 179.730 177.584 -0.059 0.000 1.186 33 A CA 1.853 53.671 52.037 -0.365 0.000 0.620 33 A CB -0.787 17.512 19.000 -1.168 0.000 0.822 33 A HN 0.528 nan 8.150 nan 0.000 0.443 34 Q N -0.679 119.121 119.800 0.001 0.000 2.084 34 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 34 Q C 2.432 178.555 176.000 0.205 0.000 0.978 34 Q CA 1.406 57.277 55.803 0.115 0.000 0.844 34 Q CB -0.391 28.388 28.738 0.068 0.000 0.898 34 Q HN 0.689 nan 8.270 nan 0.000 0.426 35 A N 1.103 124.034 122.820 0.184 0.000 1.877 35 A HA -0.126 4.194 4.320 0.000 0.000 0.216 35 A C 2.313 180.043 177.584 0.243 0.000 1.186 35 A CA 1.590 53.744 52.037 0.196 0.000 0.620 35 A CB -0.892 18.215 19.000 0.177 0.000 0.822 35 A HN 0.400 nan 8.150 nan 0.000 0.443 36 A N -1.236 121.743 122.820 0.265 0.000 1.908 36 A HA -0.081 4.239 4.320 0.000 0.000 0.218 36 A C 2.073 179.877 177.584 0.367 0.000 1.181 36 A CA 1.746 53.968 52.037 0.309 0.000 0.627 36 A CB -0.733 18.482 19.000 0.358 0.000 0.818 36 A HN 0.659 nan 8.150 nan 0.000 0.445 37 F N 1.066 121.134 119.950 0.197 0.000 2.113 37 F HA -0.129 4.398 4.527 0.000 0.000 0.297 37 F C 1.918 177.825 175.800 0.178 0.000 1.103 37 F CA 1.931 60.039 58.000 0.179 0.000 1.248 37 F CB -0.390 38.693 39.000 0.140 0.000 0.999 37 F HN 0.365 nan 8.300 nan 0.000 0.475 38 D N -0.930 119.589 120.400 0.199 0.000 2.104 38 D HA -0.307 4.333 4.640 0.000 0.000 0.194 38 D C 2.206 178.560 176.300 0.090 0.000 0.994 38 D CA 1.780 55.835 54.000 0.091 0.000 0.830 38 D CB -0.695 40.202 40.800 0.161 0.000 0.959 38 D HN 0.443 nan 8.370 nan 0.000 0.452 39 Y N 0.805 121.148 120.300 0.071 0.000 2.145 39 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 39 Y C 1.345 177.312 175.900 0.113 0.000 1.145 39 Y CA 0.853 59.008 58.100 0.092 0.000 1.148 39 Y CB -0.518 37.996 38.460 0.089 0.000 0.981 39 Y HN 0.053 nan 8.280 nan 0.000 0.507 43 W N 1.753 122.889 121.300 -0.274 0.000 2.381 43 W HA -0.103 4.557 4.660 0.000 0.000 0.301 43 W C 1.825 178.267 176.519 -0.128 0.000 1.205 43 W CA 1.931 59.121 57.345 -0.259 0.000 1.285 43 W CB -0.035 29.184 29.460 -0.403 0.000 1.133 43 W HN 0.126 nan 8.180 nan 0.000 0.521 44 C N -0.574 118.844 119.300 0.197 0.000 2.457 44 C HA -0.078 4.382 4.460 0.000 0.000 0.278 44 C C 0.741 175.632 174.990 -0.164 0.000 1.309 44 C CA 0.908 59.979 59.018 0.088 0.000 1.735 44 C CB -1.298 26.608 27.740 0.278 0.000 1.992 44 C HN 0.495 nan 8.230 nan 0.000 0.493 45 D N 0.699 121.003 120.400 -0.161 0.000 2.697 45 D HA -0.182 4.458 4.640 0.000 0.000 0.238 45 D C -0.364 175.745 176.300 -0.319 0.000 1.152 45 D CA 0.662 54.535 54.000 -0.211 0.000 0.666 45 D CB -0.734 39.943 40.800 -0.205 0.000 1.037 45 D HN 0.595 nan 8.370 nan 0.000 0.423 46 E N 0.147 120.048 120.200 -0.499 0.000 2.070 46 E HA 0.388 4.738 4.350 0.000 0.000 0.261 46 E C -1.868 174.406 176.600 -0.543 0.000 0.926 46 E CA -2.051 53.882 56.400 -0.778 0.000 0.760 46 E CB 1.144 29.766 29.700 -1.796 0.000 1.133 46 E HN 0.066 nan 8.360 nan 0.000 0.420 47 P HA -0.091 nan 4.420 nan 0.000 0.220 47 P C 0.736 177.961 177.300 -0.126 0.000 1.148 47 P CA 1.069 64.069 63.100 -0.166 0.000 0.803 47 P CB 0.287 31.912 31.700 -0.126 0.000 0.782 48 A N -1.482 121.216 122.820 -0.204 0.000 2.125 48 A HA -0.119 4.201 4.320 0.000 0.000 0.219 48 A C 0.475 178.123 177.584 0.107 0.000 1.156 48 A CA 0.569 52.561 52.037 -0.076 0.000 0.671 48 A CB -1.089 17.858 19.000 -0.089 0.000 0.794 48 A HN 0.180 nan 8.150 nan 0.000 0.459 49 W N 0.902 122.207 121.300 0.008 0.000 2.507 49 W HA 0.399 5.059 4.660 0.000 0.000 0.334 49 W C 0.522 177.059 176.519 0.031 0.000 1.165 49 W CA -0.974 56.382 57.345 0.019 0.000 1.460 49 W CB 0.152 29.623 29.460 0.018 0.000 1.404 49 W HN 0.184 nan 8.180 nan 0.000 0.435 50 K N 1.813 122.353 120.400 0.232 0.000 2.287 50 K HA 0.103 4.423 4.320 0.000 0.000 0.199 50 K C 0.713 177.391 176.600 0.130 0.000 1.061 50 K CA 0.556 56.930 56.287 0.146 0.000 0.976 50 K CB 0.307 32.867 32.500 0.098 0.000 0.898 50 K HN 0.296 nan 8.250 nan 0.000 0.492 51 V N -3.377 116.608 119.914 0.119 0.000 3.113 51 V HA 0.616 4.736 4.120 0.000 0.000 0.316 51 V C 1.269 177.405 176.094 0.070 0.000 1.125 51 V CA -0.453 61.897 62.300 0.082 0.000 1.026 51 V CB 1.382 33.235 31.823 0.049 0.000 1.080 51 V HN 0.028 nan 8.190 nan 0.000 0.444 52 A N 1.132 123.974 122.820 0.036 0.000 1.927 52 A HA -0.108 4.212 4.320 0.000 0.000 0.220 52 A C 2.211 179.773 177.584 -0.037 0.000 1.185 52 A CA 3.007 55.041 52.037 -0.005 0.000 0.639 52 A CB -1.216 17.759 19.000 -0.042 0.000 0.820 52 A HN 1.888 nan 8.150 nan 0.000 0.451 53 A N -0.662 122.139 122.820 -0.031 0.000 2.121 53 A HA -0.110 4.210 4.320 0.000 0.000 0.218 53 A C 1.545 179.083 177.584 -0.076 0.000 1.154 53 A CA 1.628 53.635 52.037 -0.050 0.000 0.679 53 A CB -0.436 18.547 19.000 -0.028 0.000 0.795 53 A HN 0.488 nan 8.150 nan 0.000 0.458 54 D N -0.038 120.323 120.400 -0.066 0.000 2.317 54 D HA 0.006 4.646 4.640 0.000 0.000 0.211 54 D C 0.413 176.461 176.300 -0.421 0.000 0.966 54 D CA 0.331 54.266 54.000 -0.108 0.000 0.876 54 D CB -0.090 40.747 40.800 0.062 0.000 0.927 54 D HN 0.259 nan 8.370 nan 0.000 0.519 55 I N 3.928 124.251 120.570 -0.411 0.000 2.505 55 I HA 0.080 4.250 4.170 0.000 0.000 0.287 55 I C -1.894 173.883 176.117 -0.567 0.000 1.104 55 I CA -2.225 58.682 61.300 -0.655 0.000 1.387 55 I CB -0.361 37.468 38.000 -0.284 0.000 1.404 55 I HN -0.204 nan 8.210 nan 0.000 0.528 56 P HA 0.157 nan 4.420 nan 0.000 0.272 56 P C 0.545 177.641 177.300 -0.340 0.000 1.230 56 P CA -0.352 62.437 63.100 -0.518 0.000 0.788 56 P CB 0.921 32.134 31.700 -0.811 0.000 0.949 57 A N 2.213 124.930 122.820 -0.173 0.000 1.902 57 A HA -0.132 4.188 4.320 0.000 0.000 0.217 57 A C 2.220 179.777 177.584 -0.046 0.000 1.181 57 A CA 2.243 54.226 52.037 -0.090 0.000 0.623 57 A CB -1.650 17.325 19.000 -0.041 0.000 0.818 57 A HN 0.583 nan 8.150 nan 0.000 0.443 58 A N -0.602 122.232 122.820 0.023 0.000 1.933 58 A HA -0.011 4.309 4.320 0.000 0.000 0.218 58 A C 2.206 179.830 177.584 0.066 0.000 1.175 58 A CA 1.816 53.912 52.037 0.099 0.000 0.628 58 A CB -0.874 18.278 19.000 0.253 0.000 0.814 58 A HN 0.413 nan 8.150 nan 0.000 0.444 59 V N 0.295 120.192 119.914 -0.028 0.000 2.427 59 V HA -0.257 3.863 4.120 0.000 0.000 0.248 59 V C 2.390 178.487 176.094 0.005 0.000 1.051 59 V CA 2.204 64.492 62.300 -0.020 0.000 1.048 59 V CB -0.654 31.055 31.823 -0.189 0.000 0.666 59 V HN 0.541 nan 8.190 nan 0.000 0.456 60 K N 0.419 120.792 120.400 -0.044 0.000 2.097 60 K HA -0.118 4.202 4.320 0.000 0.000 0.206 60 K C 2.281 178.881 176.600 -0.000 0.000 1.049 60 K CA 1.490 57.764 56.287 -0.022 0.000 0.933 60 K CB -0.639 31.811 32.500 -0.084 0.000 0.717 60 K HN 0.558 nan 8.250 nan 0.000 0.442 61 G N 1.433 110.237 108.800 0.006 0.000 2.418 61 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 61 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 61 G C 1.659 176.597 174.900 0.063 0.000 1.158 61 G CA 0.981 46.097 45.100 0.026 0.000 0.771 61 G HN 0.356 nan 8.290 nan 0.000 0.545 62 A N 0.106 122.972 122.820 0.077 0.000 1.898 62 A HA 0.109 4.429 4.320 0.000 0.000 0.216 62 A C 2.604 180.273 177.584 0.141 0.000 1.181 62 A CA 1.731 53.822 52.037 0.091 0.000 0.620 62 A CB -0.578 18.470 19.000 0.079 0.000 0.819 62 A HN 0.246 nan 8.150 nan 0.000 0.442 63 V N 0.251 120.270 119.914 0.174 0.000 2.295 63 V HA -0.283 3.837 4.120 0.000 0.000 0.246 63 V C 2.574 178.866 176.094 0.329 0.000 1.049 63 V CA 2.027 64.493 62.300 0.277 0.000 1.024 63 V CB -0.845 31.178 31.823 0.334 0.000 0.648 63 V HN 0.580 nan 8.190 nan 0.000 0.447 64 L N -0.822 120.535 121.223 0.224 0.000 2.043 64 L HA -0.235 4.105 4.340 0.000 0.000 0.212 64 L C 2.428 179.476 176.870 0.296 0.000 1.075 64 L CA 1.599 56.589 54.840 0.249 0.000 0.752 64 L CB -0.567 41.529 42.059 0.062 0.000 0.891 64 L HN 0.311 nan 8.230 nan 0.000 0.432 65 L N -1.224 120.110 121.223 0.185 0.000 2.017 65 L HA -0.195 4.145 4.340 0.000 0.000 0.208 65 L C 2.480 179.425 176.870 0.125 0.000 1.073 65 L CA 0.920 55.840 54.840 0.133 0.000 0.745 65 L CB -0.491 41.619 42.059 0.085 0.000 0.894 65 L HN 0.042 nan 8.230 nan 0.000 0.432 66 V N -0.502 119.501 119.914 0.148 0.000 2.358 66 V HA -0.295 3.825 4.120 0.000 0.000 0.246 66 V C 2.215 178.374 176.094 0.107 0.000 1.047 66 V CA 1.764 64.121 62.300 0.094 0.000 1.035 66 V CB -0.608 31.288 31.823 0.123 0.000 0.658 66 V HN 0.379 nan 8.190 nan 0.000 0.452 67 F N 2.032 122.042 119.950 0.101 0.000 2.065 67 F HA -0.240 4.287 4.527 0.000 0.000 0.298 67 F C 2.282 178.103 175.800 0.035 0.000 1.112 67 F CA 1.950 60.009 58.000 0.098 0.000 1.212 67 F CB -0.672 38.478 39.000 0.251 0.000 0.975 67 F HN 0.068 nan 8.300 nan 0.000 0.476 68 A N -0.426 122.348 122.820 -0.076 0.000 1.933 68 A HA -0.127 4.193 4.320 0.000 0.000 0.218 68 A C 1.181 178.612 177.584 -0.255 0.000 1.175 68 A CA 1.211 53.109 52.037 -0.231 0.000 0.628 68 A CB -1.205 17.819 19.000 0.040 0.000 0.814 68 A HN 0.569 nan 8.150 nan 0.000 0.444 72 E N 0.266 120.159 120.200 -0.513 0.000 2.250 72 E HA 0.070 4.421 4.350 0.000 0.000 0.192 72 E C -0.320 175.880 176.600 -0.666 0.000 0.986 72 E CA 0.906 56.940 56.400 -0.610 0.000 0.849 72 E CB -0.163 29.132 29.700 -0.675 0.000 0.797 72 E HN 0.557 nan 8.360 nan 0.000 0.482 73 H N 0.148 119.065 119.070 -0.255 0.000 2.786 73 H HA 0.337 4.893 4.556 0.000 0.000 0.284 73 H C 0.776 175.971 175.328 -0.220 0.000 1.104 73 H CA -0.487 55.440 56.048 -0.202 0.000 1.339 73 H CB 0.998 30.663 29.762 -0.162 0.000 1.427 73 H HN -0.193 nan 8.280 nan 0.000 0.497 74 R N 1.061 121.502 120.500 -0.098 0.000 2.280 74 R HA 0.054 4.394 4.340 0.000 0.000 0.195 74 R C 0.310 176.572 176.300 -0.064 0.000 0.935 74 R CA 0.246 56.277 56.100 -0.116 0.000 1.033 74 R CB 0.309 30.538 30.300 -0.120 0.000 0.964 74 R HN 0.567 nan 8.270 nan 0.000 0.489 75 T N -3.659 110.865 114.554 -0.050 0.000 2.863 75 T HA 0.583 4.933 4.350 0.000 0.000 0.285 75 T C 0.992 175.663 174.700 -0.049 0.000 1.009 75 T CA -0.405 61.668 62.100 -0.044 0.000 0.989 75 T CB 2.425 71.268 68.868 -0.041 0.000 1.004 75 T HN -0.031 nan 8.240 nan 0.000 0.455 76 A N 1.801 124.595 122.820 -0.043 0.000 2.067 76 A HA 0.111 4.431 4.320 0.000 0.000 0.219 76 A C 0.953 178.505 177.584 -0.054 0.000 1.158 76 A CA 0.802 52.811 52.037 -0.046 0.000 0.661 76 A CB -0.443 18.538 19.000 -0.033 0.000 0.801 76 A HN 0.867 nan 8.150 nan 0.000 0.452 77 Q N -0.728 119.040 119.800 -0.053 0.000 2.423 77 Q HA 0.593 4.933 4.340 0.000 0.000 0.278 77 Q C -1.126 174.835 176.000 -0.066 0.000 1.097 77 Q CA -0.602 55.165 55.803 -0.061 0.000 0.809 77 Q CB 2.232 30.941 28.738 -0.048 0.000 1.391 77 Q HN 0.339 nan 8.270 nan 0.000 0.428 78 S N -0.454 115.198 115.700 -0.080 0.000 2.569 78 S HA 0.344 4.814 4.470 0.000 0.000 0.280 78 S C -0.125 174.431 174.600 -0.074 0.000 1.111 78 S CA -0.883 57.269 58.200 -0.080 0.000 0.887 78 S CB 1.662 64.796 63.200 -0.109 0.000 1.095 78 S HN 0.613 nan 8.310 nan 0.000 0.476 79 E N 0.234 120.399 120.200 -0.057 0.000 2.418 79 E HA 0.067 4.417 4.350 0.000 0.000 0.197 79 E C 0.561 177.129 176.600 -0.055 0.000 1.026 79 E CA 0.633 57.004 56.400 -0.047 0.000 0.862 79 E CB -0.127 29.554 29.700 -0.032 0.000 0.799 79 E HN 0.616 nan 8.360 nan 0.000 0.518 80 V N -0.494 119.375 119.914 -0.075 0.000 2.540 80 V HA 0.368 4.488 4.120 0.000 0.000 0.302 80 V C -0.334 175.665 176.094 -0.159 0.000 1.035 80 V CA -1.517 60.732 62.300 -0.085 0.000 0.873 80 V CB 1.698 33.488 31.823 -0.055 0.000 0.992 80 V HN -0.167 nan 8.190 nan 0.000 0.428 81 Q N 3.518 123.201 119.800 -0.196 0.000 2.286 81 Q HA 0.303 4.643 4.340 0.000 0.000 0.290 81 Q C -0.916 174.748 176.000 -0.561 0.000 1.049 81 Q CA 0.604 56.182 55.803 -0.374 0.000 0.923 81 Q CB 0.524 29.008 28.738 -0.423 0.000 1.183 81 Q HN 0.835 nan 8.270 nan 0.000 0.383 82 L N 5.130 126.029 121.223 -0.540 0.000 2.307 82 L HA 0.381 4.721 4.340 0.000 0.000 0.282 82 L C -0.825 175.685 176.870 -0.600 0.000 1.051 82 L CA -0.843 53.694 54.840 -0.504 0.000 0.804 82 L CB 0.652 42.471 42.059 -0.401 0.000 1.197 82 L HN 0.701 nan 8.230 nan 0.000 0.431 83 Y N 0.882 121.126 120.300 -0.092 0.000 2.341 83 Y HA 0.261 4.811 4.550 0.000 0.000 0.337 83 Y C 0.334 176.204 175.900 -0.050 0.000 1.014 83 Y CA -0.802 57.263 58.100 -0.058 0.000 1.111 83 Y CB 1.259 39.695 38.460 -0.040 0.000 1.194 83 Y HN 0.498 nan 8.280 nan 0.000 0.462 84 E N 2.572 122.830 120.200 0.098 0.000 2.376 84 E HA -0.057 4.293 4.350 0.000 0.000 0.266 84 E C -0.395 176.240 176.600 0.060 0.000 1.009 84 E CA -0.271 56.157 56.400 0.046 0.000 0.902 84 E CB 0.457 30.173 29.700 0.027 0.000 0.972 84 E HN 0.547 nan 8.360 nan 0.000 0.439 85 N N 3.560 122.284 118.700 0.041 0.000 2.406 85 N HA 0.085 4.825 4.740 0.000 0.000 0.251 85 N C 0.092 175.613 175.510 0.018 0.000 1.069 85 N CA 0.174 53.246 53.050 0.036 0.000 0.947 85 N CB 1.328 39.839 38.487 0.041 0.000 1.111 85 N HN 0.528 nan 8.380 nan 0.000 0.497 86 A N 3.861 126.689 122.820 0.014 0.000 2.125 86 A HA -0.010 4.310 4.320 0.000 0.000 0.219 86 A C 2.022 179.609 177.584 0.005 0.000 1.156 86 A CA 1.441 53.480 52.037 0.003 0.000 0.671 86 A CB -0.604 18.395 19.000 -0.001 0.000 0.794 86 A HN 0.767 nan 8.150 nan 0.000 0.459 87 A N 0.060 122.889 122.820 0.015 0.000 1.978 87 A HA 0.108 4.428 4.320 0.000 0.000 0.220 87 A C 2.446 180.043 177.584 0.022 0.000 1.170 87 A CA 2.002 54.054 52.037 0.024 0.000 0.636 87 A CB -0.850 18.168 19.000 0.030 0.000 0.810 87 A HN 0.976 nan 8.150 nan 0.000 0.448 88 A N 0.678 123.501 122.820 0.005 0.000 1.845 88 A HA -0.136 4.184 4.320 0.000 0.000 0.215 88 A C 1.968 179.508 177.584 -0.074 0.000 1.195 88 A CA 2.075 54.104 52.037 -0.015 0.000 0.616 88 A CB -0.625 18.363 19.000 -0.019 0.000 0.832 88 A HN 0.707 nan 8.150 nan 0.000 0.443 89 E N 0.525 120.657 120.200 -0.114 0.000 2.106 89 E HA -0.115 4.235 4.350 0.000 0.000 0.192 89 E C 1.318 177.914 176.600 -0.006 0.000 0.984 89 E CA 0.762 57.041 56.400 -0.202 0.000 0.806 89 E CB -0.310 29.303 29.700 -0.145 0.000 0.750 89 E HN 0.574 nan 8.360 nan 0.000 0.458 94 I N -0.594 120.056 120.570 0.134 0.000 3.176 94 I HA 0.076 4.246 4.170 0.000 0.000 0.275 94 I C 0.756 176.690 176.117 -0.305 0.000 1.298 94 I CA 1.701 62.926 61.300 -0.126 0.000 1.445 94 I CB -0.670 37.287 38.000 -0.071 0.000 1.075 94 I HN 0.281 nan 8.210 nan 0.000 0.482 95 H N -0.061 119.081 119.070 0.120 0.000 2.767 95 H HA 0.370 4.926 4.556 0.000 0.000 0.260 95 H C 0.318 175.716 175.328 0.117 0.000 1.172 95 H CA -0.668 55.497 56.048 0.195 0.000 1.048 95 H CB 0.401 30.409 29.762 0.411 0.000 1.697 95 H HN 0.166 nan 8.280 nan 0.000 0.606 96 R N 1.316 121.854 120.500 0.064 0.000 2.491 96 R HA 0.068 4.409 4.340 0.000 0.000 0.283 96 R C 0.250 176.438 176.300 -0.187 0.000 1.072 96 R CA -0.292 55.757 56.100 -0.084 0.000 1.048 96 R CB 0.294 30.464 30.300 -0.215 0.000 0.983 96 R HN 0.146 nan 8.270 nan 0.000 0.450 97 N N 0.000 118.563 118.700 -0.229 0.000 1.763 97 N HA 0.000 4.740 4.740 0.000 0.000 0.220 97 N CA 0.000 52.912 53.050 -0.230 0.000 0.885 97 N CB 0.000 38.332 38.487 -0.259 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667