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 3gsd_1_E DATA FIRST_RESID 16 DATA SEQUENCE SNAIVVLCTA PDEASAQNLA AQVLGEKLAA CVTLLPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQLLFKS NTDHQQALLT YIKQHHPYQT PELLVLPVRD GDKDYLSWLN DATA SEQUENCE ASLL 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.618 174.600 0.030 0.000 1.055 16 S CA 0.000 58.213 58.200 0.022 0.000 1.107 16 S CB 0.000 63.218 63.200 0.031 0.000 0.593 17 N N 2.552 121.271 118.700 0.032 0.000 2.482 17 N HA 0.579 5.319 4.740 0.000 0.000 0.260 17 N C 0.497 176.037 175.510 0.050 0.000 1.236 17 N CA 0.407 53.482 53.050 0.041 0.000 0.938 17 N CB 0.910 39.420 38.487 0.039 0.000 1.128 17 N HN 0.857 nan 8.380 nan 0.000 0.448 18 A N 1.053 123.911 122.820 0.063 0.000 2.346 18 A HA 0.589 4.909 4.320 0.000 0.000 0.252 18 A C 0.312 177.942 177.584 0.076 0.000 1.089 18 A CA -0.181 51.902 52.037 0.077 0.000 0.797 18 A CB -0.143 18.925 19.000 0.114 0.000 1.047 18 A HN 0.727 nan 8.150 nan 0.000 0.494 19 I N -2.960 117.661 120.570 0.084 0.000 3.006 19 I HA 0.720 4.890 4.170 0.000 0.000 0.306 19 I C -1.315 174.864 176.117 0.104 0.000 1.250 19 I CA -1.115 60.234 61.300 0.083 0.000 0.996 19 I CB 2.236 40.278 38.000 0.071 0.000 1.261 19 I HN 0.264 nan 8.210 nan 0.000 0.442 20 V N 4.118 124.093 119.914 0.102 0.000 2.443 20 V HA 0.411 4.531 4.120 0.000 0.000 0.293 20 V C -0.192 175.980 176.094 0.129 0.000 1.021 20 V CA -0.622 61.752 62.300 0.123 0.000 0.848 20 V CB 1.700 33.584 31.823 0.103 0.000 0.998 20 V HN 0.547 nan 8.190 nan 0.000 0.424 21 V N 6.481 126.505 119.914 0.182 0.000 2.394 21 V HA 0.442 4.563 4.120 0.000 0.000 0.282 21 V C 0.073 176.312 176.094 0.242 0.000 1.031 21 V CA -0.460 61.946 62.300 0.176 0.000 0.881 21 V CB 1.508 33.409 31.823 0.129 0.000 0.982 21 V HN 0.623 nan 8.190 nan 0.000 0.451 22 L N 4.509 125.832 121.223 0.166 0.000 2.334 22 L HA 0.673 5.013 4.340 0.000 0.000 0.277 22 L C -0.135 176.844 176.870 0.181 0.000 1.075 22 L CA -0.067 54.872 54.840 0.164 0.000 0.804 22 L CB 1.411 43.534 42.059 0.105 0.000 1.174 22 L HN 0.769 nan 8.230 nan 0.000 0.438 23 C N 1.739 121.169 119.300 0.217 0.000 3.241 23 C HA 0.689 5.149 4.460 0.000 0.000 0.348 23 C C -0.153 174.965 174.990 0.213 0.000 1.180 23 C CA -0.294 58.858 59.018 0.224 0.000 1.273 23 C CB 1.735 29.697 27.740 0.371 0.000 1.620 23 C HN 0.955 nan 8.230 nan 0.000 0.510 24 T N 1.891 116.569 114.554 0.208 0.000 2.908 24 T HA 0.902 5.252 4.350 0.000 0.000 0.290 24 T C -0.423 174.415 174.700 0.231 0.000 1.034 24 T CA -0.155 62.065 62.100 0.201 0.000 1.010 24 T CB 1.810 70.789 68.868 0.185 0.000 1.068 24 T HN 1.847 nan 8.240 nan 0.000 0.481 25 A N 2.292 125.165 122.820 0.089 0.000 2.454 25 A HA 0.828 5.148 4.320 0.000 0.000 0.302 25 A C -2.160 175.383 177.584 -0.068 0.000 1.079 25 A CA -2.087 49.867 52.037 -0.139 0.000 0.731 25 A CB 1.406 20.308 19.000 -0.163 0.000 1.299 25 A HN 0.600 nan 8.150 nan 0.000 0.413 26 P HA 0.009 nan 4.420 nan 0.000 0.221 26 P C -0.302 177.026 177.300 0.047 0.000 1.150 26 P CA 1.558 64.696 63.100 0.064 0.000 0.800 26 P CB -0.102 31.640 31.700 0.071 0.000 0.787 27 D N -3.049 117.339 120.400 -0.020 0.000 2.639 27 D HA 0.116 4.757 4.640 0.000 0.000 0.271 27 D C 0.616 176.894 176.300 -0.036 0.000 1.254 27 D CA -0.828 53.165 54.000 -0.011 0.000 0.810 27 D CB 0.287 41.082 40.800 -0.009 0.000 1.351 27 D HN -0.254 nan 8.370 nan 0.000 0.427 28 E N -0.227 119.954 120.200 -0.031 0.000 2.110 28 E HA -0.136 4.214 4.350 0.000 0.000 0.193 28 E C 1.910 178.485 176.600 -0.041 0.000 0.988 28 E CA 1.318 57.696 56.400 -0.037 0.000 0.804 28 E CB -0.156 29.524 29.700 -0.034 0.000 0.745 28 E HN 0.517 nan 8.360 nan 0.000 0.458 29 A N 1.630 124.427 122.820 -0.038 0.000 1.865 29 A HA -0.249 4.071 4.320 0.000 0.000 0.217 29 A C 2.391 179.946 177.584 -0.048 0.000 1.191 29 A CA 2.315 54.331 52.037 -0.036 0.000 0.623 29 A CB -0.773 18.209 19.000 -0.030 0.000 0.826 29 A HN 0.356 nan 8.150 nan 0.000 0.444 30 S N -0.027 115.630 115.700 -0.072 0.000 2.402 30 S HA 0.112 4.582 4.470 0.000 0.000 0.229 30 S C 2.081 176.615 174.600 -0.110 0.000 1.021 30 S CA 1.256 59.391 58.200 -0.109 0.000 0.974 30 S CB -0.640 62.453 63.200 -0.177 0.000 0.800 30 S HN 0.909 nan 8.310 nan 0.000 0.484 31 A N 1.839 124.602 122.820 -0.095 0.000 1.902 31 A HA -0.118 4.202 4.320 0.000 0.000 0.217 31 A C 2.351 179.910 177.584 -0.040 0.000 1.181 31 A CA 1.563 53.560 52.037 -0.067 0.000 0.623 31 A CB -0.839 18.125 19.000 -0.060 0.000 0.818 31 A HN 0.647 nan 8.150 nan 0.000 0.443 32 Q N -0.335 119.441 119.800 -0.039 0.000 2.046 32 Q HA -0.159 4.182 4.340 0.000 0.000 0.200 32 Q C 1.932 177.928 176.000 -0.006 0.000 0.975 32 Q CA 1.430 57.218 55.803 -0.026 0.000 0.836 32 Q CB -0.240 28.483 28.738 -0.026 0.000 0.896 32 Q HN 0.613 nan 8.270 nan 0.000 0.428 33 N N 0.803 119.500 118.700 -0.005 0.000 2.069 33 N HA -0.163 4.577 4.740 0.000 0.000 0.191 33 N C 1.719 177.258 175.510 0.048 0.000 1.031 33 N CA 0.891 53.949 53.050 0.014 0.000 0.852 33 N CB -0.381 38.108 38.487 0.004 0.000 1.018 33 N HN 0.135 nan 8.380 nan 0.000 0.423 34 L N 1.114 122.370 121.223 0.054 0.000 2.017 34 L HA -0.046 4.294 4.340 0.000 0.000 0.208 34 L C 2.098 179.084 176.870 0.194 0.000 1.073 34 L CA 1.749 56.672 54.840 0.138 0.000 0.745 34 L CB -1.087 41.055 42.059 0.140 0.000 0.894 34 L HN 0.147 nan 8.230 nan 0.000 0.432 35 A N -0.330 122.570 122.820 0.134 0.000 1.883 35 A HA -0.165 4.155 4.320 0.000 0.000 0.217 35 A C 2.477 180.102 177.584 0.068 0.000 1.186 35 A CA 2.226 54.323 52.037 0.099 0.000 0.624 35 A CB -1.350 17.626 19.000 -0.039 0.000 0.822 35 A HN 0.617 nan 8.150 nan 0.000 0.444 36 A N -0.880 121.962 122.820 0.037 0.000 1.908 36 A HA -0.241 4.079 4.320 0.000 0.000 0.218 36 A C 2.147 179.733 177.584 0.003 0.000 1.181 36 A CA 1.805 53.851 52.037 0.015 0.000 0.627 36 A CB -0.597 18.410 19.000 0.012 0.000 0.818 36 A HN 0.684 nan 8.150 nan 0.000 0.445 37 Q N -0.692 119.126 119.800 0.029 0.000 2.046 37 Q HA -0.101 4.240 4.340 0.000 0.000 0.200 37 Q C 2.178 178.064 176.000 -0.190 0.000 0.975 37 Q CA 1.577 57.379 55.803 -0.003 0.000 0.836 37 Q CB -0.369 28.453 28.738 0.139 0.000 0.896 37 Q HN 0.467 nan 8.270 nan 0.000 0.428 38 V N 1.268 121.107 119.914 -0.125 0.000 2.332 38 V HA -0.275 3.845 4.120 0.000 0.000 0.248 38 V C 2.181 178.163 176.094 -0.185 0.000 1.055 38 V CA 1.634 63.789 62.300 -0.243 0.000 1.038 38 V CB -0.468 31.403 31.823 0.081 0.000 0.651 38 V HN 0.334 nan 8.190 nan 0.000 0.450 39 L N 0.084 121.261 121.223 -0.076 0.000 2.093 39 L HA -0.034 4.306 4.340 0.000 0.000 0.208 39 L C 2.635 179.441 176.870 -0.107 0.000 1.085 39 L CA 1.593 56.389 54.840 -0.074 0.000 0.755 39 L CB -1.071 40.972 42.059 -0.026 0.000 0.904 39 L HN 0.453 nan 8.230 nan 0.000 0.435 40 G N -0.669 108.067 108.800 -0.107 0.000 2.432 40 G HA2 -0.202 3.759 3.960 0.000 0.000 0.219 40 G HA3 -0.202 3.759 3.960 0.000 0.000 0.219 40 G C 1.396 176.213 174.900 -0.138 0.000 1.135 40 G CA 0.344 45.384 45.100 -0.100 0.000 0.767 40 G HN 0.292 nan 8.290 nan 0.000 0.550 41 E N 0.365 120.429 120.200 -0.227 0.000 2.502 41 E HA 0.030 4.380 4.350 0.000 0.000 0.194 41 E C 0.479 176.960 176.600 -0.198 0.000 1.062 41 E CA 0.030 56.276 56.400 -0.256 0.000 0.867 41 E CB 0.003 29.398 29.700 -0.508 0.000 0.888 41 E HN 0.418 nan 8.360 nan 0.000 0.510 42 K N 0.215 120.505 120.400 -0.184 0.000 3.096 42 K HA -0.182 4.138 4.320 0.000 0.000 0.266 42 K C 0.590 177.059 176.600 -0.218 0.000 1.043 42 K CA 0.137 56.310 56.287 -0.190 0.000 0.758 42 K CB -1.587 30.814 32.500 -0.165 0.000 1.260 42 K HN 0.179 nan 8.250 nan 0.000 0.481 43 L N -0.916 120.188 121.223 -0.198 0.000 2.640 43 L HA 0.278 4.618 4.340 0.000 0.000 0.230 43 L C 0.649 177.449 176.870 -0.117 0.000 1.123 43 L CA 0.136 54.887 54.840 -0.148 0.000 0.900 43 L CB 0.559 42.524 42.059 -0.158 0.000 1.146 43 L HN 0.366 nan 8.230 nan 0.000 0.484 44 A N -1.128 121.623 122.820 -0.115 0.000 2.594 44 A HA 0.735 5.056 4.320 0.000 0.000 0.295 44 A C 0.146 177.657 177.584 -0.121 0.000 1.071 44 A CA 0.123 52.135 52.037 -0.041 0.000 0.685 44 A CB 1.190 20.294 19.000 0.173 0.000 1.285 44 A HN -0.037 nan 8.150 nan 0.000 0.405 45 A N -0.387 122.345 122.820 -0.147 0.000 1.984 45 A HA 0.462 4.782 4.320 0.000 0.000 0.214 45 A C 0.894 178.468 177.584 -0.018 0.000 1.173 45 A CA 1.232 53.092 52.037 -0.295 0.000 0.673 45 A CB -0.489 18.181 19.000 -0.551 0.000 0.830 45 A HN 2.038 nan 8.150 nan 0.000 0.453 46 C N -0.935 118.430 119.300 0.109 0.000 2.985 46 C HA 0.616 5.077 4.460 0.000 0.000 0.332 46 C C -1.686 173.342 174.990 0.063 0.000 1.164 46 C CA -0.601 58.521 59.018 0.173 0.000 1.347 46 C CB 1.042 28.981 27.740 0.331 0.000 1.764 46 C HN 0.288 nan 8.230 nan 0.000 0.489 47 V N 5.024 124.919 119.914 -0.032 0.000 2.443 47 V HA 0.532 4.653 4.120 0.000 0.000 0.293 47 V C 0.138 176.120 176.094 -0.186 0.000 1.021 47 V CA -0.139 62.019 62.300 -0.237 0.000 0.848 47 V CB 1.843 33.432 31.823 -0.390 0.000 0.998 47 V HN 0.939 nan 8.190 nan 0.000 0.424 48 T N 6.454 120.897 114.554 -0.185 0.000 2.771 48 T HA 0.662 5.013 4.350 0.000 0.000 0.281 48 T C -0.529 174.088 174.700 -0.139 0.000 0.982 48 T CA -0.356 61.675 62.100 -0.115 0.000 0.978 48 T CB 1.107 69.941 68.868 -0.057 0.000 0.930 48 T HN 0.217 nan 8.240 nan 0.000 0.447 49 L N 3.952 125.112 121.223 -0.104 0.000 2.295 49 L HA 0.513 4.854 4.340 0.000 0.000 0.285 49 L C -0.236 176.607 176.870 -0.046 0.000 1.035 49 L CA -0.292 54.498 54.840 -0.083 0.000 0.806 49 L CB 1.112 43.124 42.059 -0.077 0.000 1.214 49 L HN 0.559 nan 8.230 nan 0.000 0.426 50 L N 5.895 127.102 121.223 -0.026 0.000 2.387 50 L HA 0.437 4.778 4.340 0.000 0.000 0.259 50 L C -2.127 174.745 176.870 0.004 0.000 1.050 50 L CA -1.541 53.294 54.840 -0.008 0.000 0.922 50 L CB 0.955 43.017 42.059 0.004 0.000 1.280 50 L HN 0.404 nan 8.230 nan 0.000 0.449 51 P HA 0.192 nan 4.420 nan 0.000 0.276 51 P C 0.809 178.114 177.300 0.007 0.000 1.261 51 P CA 0.170 63.269 63.100 -0.002 0.000 0.800 51 P CB 1.139 32.826 31.700 -0.022 0.000 1.066 52 G N -1.107 107.697 108.800 0.008 0.000 2.143 52 G HA2 -0.114 3.847 3.960 0.000 0.000 0.248 52 G HA3 -0.114 3.847 3.960 0.000 0.000 0.248 52 G C 0.418 175.383 174.900 0.108 0.000 0.991 52 G CA 0.163 45.267 45.100 0.006 0.000 0.689 52 G HN 0.858 nan 8.290 nan 0.000 0.522 53 A N -0.752 122.144 122.820 0.127 0.000 2.313 53 A HA 0.799 5.119 4.320 0.000 0.000 0.261 53 A C 0.543 178.253 177.584 0.210 0.000 1.090 53 A CA 0.908 53.030 52.037 0.140 0.000 0.807 53 A CB 0.779 19.841 19.000 0.103 0.000 1.055 53 A HN 0.771 nan 8.150 nan 0.000 0.492 54 T N 1.310 115.949 114.554 0.141 0.000 2.841 54 T HA 0.542 4.892 4.350 0.000 0.000 0.285 54 T C -0.485 174.255 174.700 0.067 0.000 0.991 54 T CA -0.188 61.957 62.100 0.074 0.000 0.966 54 T CB 1.194 70.066 68.868 0.007 0.000 0.962 54 T HN 0.542 nan 8.240 nan 0.000 0.438 55 S N 2.795 118.546 115.700 0.085 0.000 2.482 55 S HA 0.700 5.171 4.470 0.000 0.000 0.303 55 S C -0.880 173.802 174.600 0.136 0.000 1.091 55 S CA -0.689 57.603 58.200 0.154 0.000 1.057 55 S CB 0.743 64.077 63.200 0.224 0.000 1.031 55 S HN 0.401 nan 8.310 nan 0.000 0.485 56 L N 4.020 125.309 121.223 0.110 0.000 2.346 56 L HA 0.758 5.099 4.340 0.000 0.000 0.276 56 L C -0.797 176.130 176.870 0.095 0.000 1.006 56 L CA -0.496 54.309 54.840 -0.058 0.000 0.817 56 L CB 0.891 42.892 42.059 -0.097 0.000 1.272 56 L HN 0.799 nan 8.230 nan 0.000 0.421 57 Y N 0.095 120.346 120.300 -0.082 0.000 2.732 57 Y HA 0.535 5.085 4.550 0.001 0.000 0.342 57 Y C -1.759 174.101 175.900 -0.068 0.000 1.203 57 Y CA -1.628 56.468 58.100 -0.007 0.000 1.092 57 Y CB 0.500 38.992 38.460 0.052 0.000 1.345 57 Y HN 0.324 nan 8.280 nan 0.000 0.458 58 Y N 2.080 122.519 120.300 0.231 0.000 2.313 58 Y HA 0.308 4.858 4.550 0.000 0.000 0.332 58 Y C -0.457 175.685 175.900 0.403 0.000 1.071 58 Y CA -0.304 57.904 58.100 0.181 0.000 1.169 58 Y CB 1.241 39.759 38.460 0.096 0.000 1.192 58 Y HN 0.718 nan 8.280 nan 0.000 0.487 59 W N 5.661 127.089 121.300 0.214 0.000 2.756 59 W HA 0.288 4.948 4.660 0.000 0.000 0.333 59 W C -0.779 175.811 176.519 0.119 0.000 1.025 59 W CA -0.925 56.534 57.345 0.190 0.000 1.246 59 W CB 1.306 30.905 29.460 0.232 0.000 1.358 59 W HN 0.788 nan 8.180 nan 0.000 0.444 60 E N 3.207 123.173 120.200 -0.390 0.000 2.389 60 E HA -0.228 4.122 4.350 0.000 0.000 0.243 60 E C 1.028 177.601 176.600 -0.044 0.000 1.154 60 E CA 1.092 57.333 56.400 -0.265 0.000 0.723 60 E CB -1.282 28.271 29.700 -0.244 0.000 1.261 60 E HN 0.993 nan 8.360 nan 0.000 0.390 61 G N -0.720 108.099 108.800 0.032 0.000 2.179 61 G HA2 -0.341 3.620 3.960 0.000 0.000 0.260 61 G HA3 -0.341 3.620 3.960 0.000 0.000 0.260 61 G C 0.149 175.196 174.900 0.245 0.000 0.977 61 G CA 0.794 45.954 45.100 0.100 0.000 0.641 61 G HN 0.113 nan 8.290 nan 0.000 0.533 62 K N -0.128 120.409 120.400 0.228 0.000 2.207 62 K HA 0.622 4.942 4.320 0.000 0.000 0.255 62 K C -0.312 176.233 176.600 -0.090 0.000 0.941 62 K CA -1.223 55.139 56.287 0.125 0.000 0.825 62 K CB 2.112 34.645 32.500 0.055 0.000 1.119 62 K HN 0.262 nan 8.250 nan 0.000 0.430 63 L N 3.552 124.546 121.223 -0.380 0.000 2.325 63 L HA 0.150 4.490 4.340 0.000 0.000 0.284 63 L C -0.154 176.424 176.870 -0.488 0.000 1.089 63 L CA 0.547 54.908 54.840 -0.798 0.000 0.836 63 L CB 0.156 41.746 42.059 -0.781 0.000 1.184 63 L HN 0.362 nan 8.230 nan 0.000 0.444 64 E N 4.496 124.331 120.200 -0.608 0.000 2.222 64 E HA 0.340 4.690 4.350 0.000 0.000 0.272 64 E C -1.092 175.132 176.600 -0.627 0.000 0.982 64 E CA -0.435 55.609 56.400 -0.593 0.000 0.842 64 E CB 1.770 31.021 29.700 -0.748 0.000 1.144 64 E HN 0.606 nan 8.360 nan 0.000 0.397 65 Q N 1.886 121.441 119.800 -0.409 0.000 2.294 65 Q HA 0.231 4.572 4.340 0.000 0.000 0.264 65 Q C -1.231 174.605 176.000 -0.274 0.000 0.992 65 Q CA -0.396 55.219 55.803 -0.313 0.000 0.747 65 Q CB 1.060 29.647 28.738 -0.252 0.000 1.262 65 Q HN 0.293 nan 8.270 nan 0.000 0.452 66 E N 2.490 122.576 120.200 -0.190 0.000 2.317 66 E HA 0.261 4.612 4.350 0.000 0.000 0.270 66 E C -1.288 175.256 176.600 -0.092 0.000 0.885 66 E CA -0.710 55.611 56.400 -0.131 0.000 0.760 66 E CB 1.356 31.084 29.700 0.046 0.000 1.227 66 E HN 0.494 nan 8.360 nan 0.000 0.434 67 Y N 0.981 121.316 120.300 0.058 0.000 2.411 67 Y HA 0.217 4.767 4.550 0.000 0.000 0.333 67 Y C 1.012 176.962 175.900 0.083 0.000 1.186 67 Y CA 0.525 58.660 58.100 0.057 0.000 1.381 67 Y CB 0.700 39.182 38.460 0.038 0.000 1.273 67 Y HN 0.279 nan 8.280 nan 0.000 0.546 68 E N 0.406 120.758 120.200 0.254 0.000 2.449 68 E HA 0.531 4.881 4.350 0.000 0.000 0.278 68 E C -1.673 175.006 176.600 0.131 0.000 0.992 68 E CA -1.045 55.466 56.400 0.184 0.000 0.807 68 E CB 2.597 32.407 29.700 0.184 0.000 1.350 68 E HN 0.215 nan 8.360 nan 0.000 0.462 69 V N 1.956 121.924 119.914 0.090 0.000 2.394 69 V HA 0.194 4.314 4.120 0.000 0.000 0.282 69 V C -0.308 175.823 176.094 0.062 0.000 1.031 69 V CA -0.557 61.774 62.300 0.053 0.000 0.881 69 V CB 1.342 33.173 31.823 0.013 0.000 0.982 69 V HN 0.536 nan 8.190 nan 0.000 0.451 70 Q N 4.218 124.049 119.800 0.053 0.000 2.274 70 Q HA 0.590 4.930 4.340 0.000 0.000 0.256 70 Q C -1.334 174.681 176.000 0.025 0.000 0.927 70 Q CA -0.007 55.830 55.803 0.057 0.000 0.939 70 Q CB 1.255 30.025 28.738 0.054 0.000 1.201 70 Q HN 0.620 nan 8.270 nan 0.000 0.426 71 L N 3.860 125.106 121.223 0.038 0.000 2.334 71 L HA 0.552 4.892 4.340 0.000 0.000 0.273 71 L C -1.141 175.716 176.870 -0.022 0.000 1.013 71 L CA -0.629 54.178 54.840 -0.055 0.000 0.816 71 L CB 1.539 43.523 42.059 -0.126 0.000 1.278 71 L HN 0.573 nan 8.230 nan 0.000 0.431 72 L N 2.738 123.887 121.223 -0.123 0.000 2.372 72 L HA 0.465 4.805 4.340 0.000 0.000 0.273 72 L C -0.997 175.820 176.870 -0.088 0.000 0.989 72 L CA 0.075 54.906 54.840 -0.015 0.000 0.841 72 L CB 0.920 42.983 42.059 0.007 0.000 1.225 72 L HN 0.246 nan 8.230 nan 0.000 0.414 73 F N 2.628 122.611 119.950 0.055 0.000 2.391 73 F HA 0.420 4.948 4.527 0.000 0.000 0.359 73 F C 0.632 176.466 175.800 0.057 0.000 1.122 73 F CA -0.566 57.465 58.000 0.051 0.000 1.120 73 F CB 0.909 39.936 39.000 0.044 0.000 1.142 73 F HN 0.255 nan 8.300 nan 0.000 0.483 74 K N 2.898 123.419 120.400 0.203 0.000 2.264 74 K HA 0.537 4.858 4.320 0.000 0.000 0.277 74 K C -0.162 176.512 176.600 0.124 0.000 1.067 74 K CA -0.301 56.092 56.287 0.176 0.000 0.900 74 K CB 1.629 34.260 32.500 0.219 0.000 1.124 74 K HN 0.605 nan 8.250 nan 0.000 0.469 75 S N 2.019 117.777 115.700 0.096 0.000 3.121 75 S HA 0.454 4.924 4.470 0.000 0.000 0.324 75 S C -1.746 172.874 174.600 0.033 0.000 1.192 75 S CA -0.774 57.441 58.200 0.026 0.000 0.937 75 S CB 0.745 63.971 63.200 0.043 0.000 1.336 75 S HN 0.784 nan 8.310 nan 0.000 0.664 76 N N -0.892 117.836 118.700 0.046 0.000 2.571 76 N HA 0.310 5.050 4.740 0.000 0.000 0.273 76 N C 0.565 176.132 175.510 0.094 0.000 1.340 76 N CA 0.123 53.217 53.050 0.073 0.000 0.789 76 N CB 0.299 38.824 38.487 0.063 0.000 1.514 76 N HN 0.566 nan 8.380 nan 0.000 0.499 77 T N -3.247 111.345 114.554 0.064 0.000 2.803 77 T HA -0.158 4.192 4.350 0.000 0.000 0.269 77 T C 0.681 175.391 174.700 0.016 0.000 1.052 77 T CA 1.526 63.649 62.100 0.038 0.000 1.136 77 T CB -0.522 68.360 68.868 0.024 0.000 0.864 77 T HN 0.441 nan 8.240 nan 0.000 0.467 78 D N 1.270 121.679 120.400 0.015 0.000 2.221 78 D HA -0.065 4.576 4.640 0.000 0.000 0.204 78 D C 1.279 177.408 176.300 -0.285 0.000 0.982 78 D CA 1.167 55.097 54.000 -0.118 0.000 0.857 78 D CB -0.299 40.418 40.800 -0.138 0.000 0.934 78 D HN 0.674 nan 8.370 nan 0.000 0.475 79 H N -0.870 118.181 119.070 -0.030 0.000 2.592 79 H HA 0.207 4.763 4.556 0.001 0.000 0.279 79 H C 1.569 176.879 175.328 -0.030 0.000 1.089 79 H CA -0.166 55.860 56.048 -0.037 0.000 1.150 79 H CB 0.431 30.161 29.762 -0.054 0.000 1.575 79 H HN 0.065 nan 8.280 nan 0.000 0.547 80 Q N 0.873 120.705 119.800 0.054 0.000 2.002 80 Q HA -0.275 4.066 4.340 0.000 0.000 0.204 80 Q C 1.971 177.978 176.000 0.012 0.000 0.988 80 Q CA 1.874 57.696 55.803 0.031 0.000 0.843 80 Q CB 0.217 28.969 28.738 0.023 0.000 0.908 80 Q HN 0.338 nan 8.270 nan 0.000 0.420 81 Q N 0.137 119.937 119.800 0.000 0.000 2.084 81 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 81 Q C 1.807 177.814 176.000 0.011 0.000 0.978 81 Q CA 2.121 57.924 55.803 -0.000 0.000 0.844 81 Q CB -0.587 28.146 28.738 -0.008 0.000 0.898 81 Q HN 0.488 nan 8.270 nan 0.000 0.426 82 A N 0.095 122.923 122.820 0.014 0.000 1.908 82 A HA -0.157 4.164 4.320 0.000 0.000 0.218 82 A C 2.017 179.636 177.584 0.057 0.000 1.181 82 A CA 1.560 53.620 52.037 0.039 0.000 0.627 82 A CB -0.892 18.126 19.000 0.031 0.000 0.818 82 A HN 0.482 nan 8.150 nan 0.000 0.445 83 L N -0.142 121.096 121.223 0.026 0.000 2.017 83 L HA -0.101 4.239 4.340 0.000 0.000 0.208 83 L C 2.304 179.153 176.870 -0.035 0.000 1.073 83 L CA 1.705 56.530 54.840 -0.025 0.000 0.745 83 L CB -0.558 41.463 42.059 -0.063 0.000 0.894 83 L HN 0.406 nan 8.230 nan 0.000 0.432 84 L N -1.037 120.167 121.223 -0.032 0.000 2.012 84 L HA -0.247 4.094 4.340 0.000 0.000 0.210 84 L C 2.380 179.251 176.870 0.002 0.000 1.073 84 L CA 1.982 56.801 54.840 -0.035 0.000 0.748 84 L CB -1.210 40.837 42.059 -0.021 0.000 0.891 84 L HN 0.315 nan 8.230 nan 0.000 0.431 85 T N -1.467 113.106 114.554 0.032 0.000 2.746 85 T HA -0.245 4.105 4.350 0.000 0.000 0.267 85 T C 1.688 176.439 174.700 0.085 0.000 1.039 85 T CA 1.359 63.486 62.100 0.046 0.000 1.142 85 T CB -0.377 68.521 68.868 0.050 0.000 0.866 85 T HN 0.288 nan 8.240 nan 0.000 0.444 86 Y N 1.508 121.821 120.300 0.021 0.000 2.145 86 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 86 Y C 2.082 178.062 175.900 0.134 0.000 1.145 86 Y CA 1.129 59.273 58.100 0.073 0.000 1.148 86 Y CB -0.389 38.042 38.460 -0.048 0.000 0.981 86 Y HN 0.145 nan 8.280 nan 0.000 0.507 87 I N 0.052 120.719 120.570 0.160 0.000 2.163 87 I HA -0.328 3.842 4.170 0.000 0.000 0.243 87 I C 2.401 178.565 176.117 0.078 0.000 1.085 87 I CA 1.711 63.068 61.300 0.096 0.000 1.347 87 I CB -0.478 37.477 38.000 -0.074 0.000 1.044 87 I HN 0.108 nan 8.210 nan 0.000 0.408 88 K N 1.324 121.736 120.400 0.019 0.000 2.074 88 K HA -0.233 4.087 4.320 0.000 0.000 0.209 88 K C 1.938 178.523 176.600 -0.024 0.000 1.048 88 K CA 1.771 58.053 56.287 -0.007 0.000 0.926 88 K CB -0.230 32.260 32.500 -0.018 0.000 0.713 88 K HN 0.400 nan 8.250 nan 0.000 0.444 89 Q N -1.323 118.436 119.800 -0.069 0.000 2.403 89 Q HA 0.002 4.342 4.340 0.000 0.000 0.203 89 Q C -0.070 175.624 176.000 -0.510 0.000 0.932 89 Q CA 0.483 56.140 55.803 -0.243 0.000 0.945 89 Q CB 0.315 28.882 28.738 -0.285 0.000 1.045 89 Q HN 0.466 nan 8.270 nan 0.000 0.511 90 H N -0.643 118.315 119.070 -0.187 0.000 2.674 90 H HA 0.246 4.802 4.556 0.000 0.000 0.235 90 H C -1.069 174.242 175.328 -0.028 0.000 1.330 90 H CA -0.244 55.708 56.048 -0.160 0.000 1.052 90 H CB 0.246 29.820 29.762 -0.315 0.000 1.954 90 H HN 0.061 nan 8.280 nan 0.000 0.566 91 H N 0.722 119.774 119.070 -0.030 0.000 2.690 91 H HA 0.185 4.742 4.556 0.000 0.000 0.368 91 H C -1.807 173.482 175.328 -0.066 0.000 1.150 91 H CA -2.228 53.795 56.048 -0.042 0.000 1.174 91 H CB 2.656 32.398 29.762 -0.034 0.000 1.684 91 H HN 0.126 nan 8.280 nan 0.000 0.538 92 P HA -0.100 nan 4.420 nan 0.000 0.218 92 P C -0.104 177.308 177.300 0.186 0.000 1.149 92 P CA 1.061 64.118 63.100 -0.072 0.000 0.817 92 P CB 0.175 31.724 31.700 -0.252 0.000 0.785 93 Y N -0.097 120.423 120.300 0.367 0.000 2.307 93 Y HA 0.222 4.773 4.550 0.000 0.000 0.324 93 Y C 2.157 178.087 175.900 0.050 0.000 1.238 93 Y CA -1.228 56.950 58.100 0.131 0.000 1.280 93 Y CB 0.011 38.477 38.460 0.009 0.000 1.248 93 Y HN -0.074 nan 8.280 nan 0.000 0.508 94 Q N 0.243 120.149 119.800 0.175 0.000 2.187 94 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 94 Q C -0.363 175.676 176.000 0.066 0.000 0.957 94 Q CA 1.208 57.071 55.803 0.101 0.000 0.857 94 Q CB 0.297 29.096 28.738 0.101 0.000 0.929 94 Q HN 0.791 nan 8.270 nan 0.000 0.453 95 T N 3.562 118.143 114.554 0.045 0.000 3.401 95 T HA 0.333 4.684 4.350 0.000 0.000 0.341 95 T C -2.641 172.022 174.700 -0.061 0.000 1.674 95 T CA -1.161 60.946 62.100 0.011 0.000 1.600 95 T CB 1.283 70.208 68.868 0.094 0.000 0.974 95 T HN 0.247 nan 8.240 nan 0.000 0.672 96 P HA 0.179 nan 4.420 nan 0.000 0.274 96 P C -0.071 177.145 177.300 -0.140 0.000 1.231 96 P CA -0.400 62.550 63.100 -0.250 0.000 0.790 96 P CB 1.029 32.217 31.700 -0.853 0.000 0.951 97 E N 2.237 122.391 120.200 -0.077 0.000 2.417 97 E HA 0.158 4.508 4.350 0.000 0.000 0.261 97 E C -1.079 175.512 176.600 -0.015 0.000 1.000 97 E CA -0.060 56.324 56.400 -0.026 0.000 0.919 97 E CB -0.062 29.646 29.700 0.014 0.000 0.955 97 E HN 0.382 nan 8.360 nan 0.000 0.455 98 L N 6.449 127.668 121.223 -0.007 0.000 2.518 98 L HA 0.361 4.702 4.340 0.000 0.000 0.262 98 L C -1.134 175.746 176.870 0.016 0.000 0.982 98 L CA -0.364 54.476 54.840 0.000 0.000 0.873 98 L CB 1.001 43.042 42.059 -0.030 0.000 1.198 98 L HN 0.537 nan 8.230 nan 0.000 0.427 99 L N 3.988 125.235 121.223 0.038 0.000 2.376 99 L HA 0.552 4.893 4.340 0.000 0.000 0.275 99 L C -0.491 176.410 176.870 0.051 0.000 0.987 99 L CA -0.858 54.007 54.840 0.041 0.000 0.828 99 L CB 2.487 44.573 42.059 0.046 0.000 1.249 99 L HN 0.156 nan 8.230 nan 0.000 0.409 100 V N 4.949 124.888 119.914 0.041 0.000 2.385 100 V HA 0.308 4.429 4.120 0.000 0.000 0.269 100 V C 0.262 176.385 176.094 0.048 0.000 1.043 100 V CA -0.283 62.046 62.300 0.047 0.000 0.906 100 V CB 1.187 33.032 31.823 0.036 0.000 0.995 100 V HN 0.496 nan 8.190 nan 0.000 0.467 101 L N 8.402 129.660 121.223 0.058 0.000 2.289 101 L HA 0.494 4.834 4.340 0.000 0.000 0.285 101 L C -2.060 174.842 176.870 0.053 0.000 1.049 101 L CA -1.706 53.166 54.840 0.053 0.000 0.804 101 L CB 1.749 43.842 42.059 0.057 0.000 1.195 101 L HN 0.412 nan 8.230 nan 0.000 0.428 102 P HA 0.177 nan 4.420 nan 0.000 0.277 102 P C -0.911 176.418 177.300 0.048 0.000 1.240 102 P CA -0.343 62.783 63.100 0.044 0.000 0.798 102 P CB 1.790 33.511 31.700 0.036 0.000 0.979 103 V N 4.307 124.253 119.914 0.053 0.000 2.384 103 V HA 0.270 4.390 4.120 0.000 0.000 0.287 103 V C 1.880 178.004 176.094 0.049 0.000 1.020 103 V CA -0.466 61.868 62.300 0.056 0.000 0.850 103 V CB 1.219 33.087 31.823 0.076 0.000 0.987 103 V HN 0.620 nan 8.190 nan 0.000 0.436 104 R N 2.208 122.733 120.500 0.042 0.000 2.161 104 R HA 0.235 4.575 4.340 0.000 0.000 0.213 104 R C -0.187 176.136 176.300 0.039 0.000 1.055 104 R CA 0.525 56.646 56.100 0.036 0.000 0.996 104 R CB 0.415 30.732 30.300 0.029 0.000 0.901 104 R HN 0.610 nan 8.270 nan 0.000 0.456 105 D N -1.454 118.972 120.400 0.045 0.000 2.671 105 D HA 0.486 5.127 4.640 0.000 0.000 0.273 105 D C -1.167 175.171 176.300 0.063 0.000 1.264 105 D CA -0.058 53.972 54.000 0.049 0.000 0.788 105 D CB 2.229 43.051 40.800 0.037 0.000 1.324 105 D HN 0.239 nan 8.370 nan 0.000 0.424 106 G N -0.091 108.753 108.800 0.073 0.000 2.506 106 G HA2 0.383 4.343 3.960 0.000 0.000 0.292 106 G HA3 0.383 4.343 3.960 0.000 0.000 0.292 106 G C -1.647 173.313 174.900 0.100 0.000 1.425 106 G CA -0.748 44.409 45.100 0.096 0.000 0.788 106 G HN 0.407 nan 8.290 nan 0.000 0.490 107 D N -0.176 120.292 120.400 0.113 0.000 2.458 107 D HA 0.125 4.766 4.640 0.000 0.000 0.243 107 D C 1.547 177.935 176.300 0.146 0.000 1.146 107 D CA 0.024 54.091 54.000 0.111 0.000 0.877 107 D CB 1.185 42.049 40.800 0.107 0.000 1.176 107 D HN 0.462 nan 8.370 nan 0.000 0.461 108 K N 2.768 123.228 120.400 0.100 0.000 2.063 108 K HA -0.201 4.119 4.320 0.000 0.000 0.208 108 K C 0.797 177.457 176.600 0.101 0.000 1.048 108 K CA 1.474 57.814 56.287 0.088 0.000 0.928 108 K CB 0.094 32.629 32.500 0.059 0.000 0.713 108 K HN 0.525 nan 8.250 nan 0.000 0.442 109 D N -0.340 120.125 120.400 0.109 0.000 2.117 109 D HA -0.176 4.464 4.640 0.000 0.000 0.197 109 D C 1.736 178.138 176.300 0.169 0.000 0.987 109 D CA 1.013 55.081 54.000 0.114 0.000 0.829 109 D CB -0.337 40.517 40.800 0.090 0.000 0.961 109 D HN 0.293 nan 8.370 nan 0.000 0.460 110 Y N 1.461 121.815 120.300 0.090 0.000 2.163 110 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 110 Y C 2.242 178.275 175.900 0.222 0.000 1.136 110 Y CA 1.222 59.410 58.100 0.146 0.000 1.147 110 Y CB -0.421 38.092 38.460 0.088 0.000 0.987 110 Y HN -0.114 nan 8.280 nan 0.000 0.509 111 L N -0.896 120.407 121.223 0.133 0.000 2.079 111 L HA -0.258 4.082 4.340 0.000 0.000 0.210 111 L C 2.483 179.336 176.870 -0.029 0.000 1.081 111 L CA 1.553 56.413 54.840 0.032 0.000 0.752 111 L CB -0.717 41.400 42.059 0.096 0.000 0.896 111 L HN 0.161 nan 8.230 nan 0.000 0.433 112 S N -1.013 114.700 115.700 0.023 0.000 2.368 112 S HA -0.230 4.240 4.470 0.000 0.000 0.225 112 S C 1.502 176.097 174.600 -0.009 0.000 1.030 112 S CA 1.418 59.625 58.200 0.012 0.000 0.999 112 S CB -0.406 62.821 63.200 0.045 0.000 0.844 112 S HN 0.589 nan 8.310 nan 0.000 0.459 113 W N 2.328 123.526 121.300 -0.170 0.000 2.379 113 W HA -0.028 4.632 4.660 0.000 0.000 0.307 113 W C 1.898 178.267 176.519 -0.250 0.000 1.200 113 W CA 0.963 58.191 57.345 -0.195 0.000 1.297 113 W CB -0.639 28.695 29.460 -0.210 0.000 1.140 113 W HN 0.255 nan 8.180 nan 0.000 0.507 114 L N 1.403 122.363 121.223 -0.438 0.000 1.989 114 L HA -0.305 4.036 4.340 0.000 0.000 0.211 114 L C 2.203 178.778 176.870 -0.492 0.000 1.071 114 L CA 2.302 56.755 54.840 -0.645 0.000 0.749 114 L CB -0.911 40.905 42.059 -0.405 0.000 0.890 114 L HN -0.010 nan 8.230 nan 0.000 0.431 115 N N 0.468 118.995 118.700 -0.289 0.000 2.120 115 N HA -0.162 4.579 4.740 0.000 0.000 0.188 115 N C 1.774 177.144 175.510 -0.234 0.000 1.024 115 N CA 1.584 54.513 53.050 -0.202 0.000 0.852 115 N CB -0.458 37.971 38.487 -0.096 0.000 1.003 115 N HN 0.525 nan 8.380 nan 0.000 0.424 116 A N 0.635 123.303 122.820 -0.253 0.000 2.121 116 A HA -0.074 4.247 4.320 0.000 0.000 0.218 116 A C 2.282 179.678 177.584 -0.313 0.000 1.154 116 A CA 1.572 53.474 52.037 -0.225 0.000 0.679 116 A CB -0.454 18.449 19.000 -0.161 0.000 0.795 116 A HN 0.445 nan 8.150 nan 0.000 0.458 117 S N -0.731 114.667 115.700 -0.504 0.000 2.470 117 S HA 0.225 4.695 4.470 0.000 0.000 0.225 117 S C 0.678 175.038 174.600 -0.400 0.000 1.006 117 S CA -0.205 57.679 58.200 -0.526 0.000 0.934 117 S CB -0.529 62.154 63.200 -0.862 0.000 0.778 117 S HN 0.380 nan 8.310 nan 0.000 0.517 118 L N 1.599 122.572 121.223 -0.417 0.000 2.439 118 L HA 0.404 4.744 4.340 0.000 0.000 0.261 118 L C 0.714 177.407 176.870 -0.295 0.000 1.153 118 L CA -1.018 53.514 54.840 -0.513 0.000 0.808 118 L CB 0.292 41.801 42.059 -0.915 0.000 1.126 118 L HN 0.195 nan 8.230 nan 0.000 0.460 119 L N 0.000 121.093 121.223 -0.216 0.000 2.949 119 L HA 0.000 4.340 4.340 0.000 0.000 0.249 119 L CA 0.000 54.863 54.840 0.038 0.000 0.813 119 L CB 0.000 42.118 42.059 0.099 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502