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 3hze_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYYYILASK KFLTEEEPLE EVFRERQRHY REQGKEIDFW LVPEPAFLEQ DATA SEQUENCE PQFAEQKARC PQPAAAIIST NQQFIQWLKL RLEYVLXGQF TSEEVPNPLA DATA SEQUENCE SLASVLE 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 0.000 177.471 177.584 -0.188 0.000 1.274 2 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 2 A CB 0.000 18.857 19.000 -0.238 0.000 0.831 3 T N 1.151 115.494 114.554 -0.352 0.000 2.779 3 T HA 0.631 4.981 4.350 0.000 0.000 0.280 3 T C -1.435 172.796 174.700 -0.782 0.000 0.987 3 T CA 0.247 62.085 62.100 -0.437 0.000 0.966 3 T CB 0.321 68.957 68.868 -0.387 0.000 0.933 3 T HN 0.362 nan 8.240 nan 0.000 0.442 4 Y N 1.986 121.892 120.300 -0.657 0.000 2.335 4 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 4 Y C -0.380 175.037 175.900 -0.805 0.000 0.977 4 Y CA -1.040 56.654 58.100 -0.677 0.000 1.114 4 Y CB 0.985 38.887 38.460 -0.930 0.000 1.182 4 Y HN 0.580 nan 8.280 nan 0.000 0.463 5 Y N 2.981 123.263 120.300 -0.031 0.000 2.419 5 Y HA 0.548 5.098 4.550 0.000 0.000 0.328 5 Y C -0.515 175.437 175.900 0.087 0.000 1.162 5 Y CA -1.253 56.819 58.100 -0.046 0.000 1.174 5 Y CB 1.303 39.744 38.460 -0.032 0.000 1.228 5 Y HN 0.548 nan 8.280 nan 0.000 0.473 6 Y N 0.253 120.650 120.300 0.162 0.000 2.624 6 Y HA 0.753 5.303 4.550 0.000 0.000 0.334 6 Y C -1.560 174.446 175.900 0.177 0.000 1.155 6 Y CA -2.400 55.807 58.100 0.180 0.000 1.046 6 Y CB 0.768 39.328 38.460 0.166 0.000 1.316 6 Y HN 0.527 nan 8.280 nan 0.000 0.457 7 I N 1.498 122.287 120.570 0.366 0.000 2.603 7 I HA 0.819 4.989 4.170 0.000 0.000 0.300 7 I C -1.634 174.745 176.117 0.437 0.000 1.017 7 I CA -1.220 60.240 61.300 0.267 0.000 1.098 7 I CB 2.071 40.151 38.000 0.134 0.000 1.279 7 I HN 0.663 nan 8.210 nan 0.000 0.437 8 L N 5.460 126.906 121.223 0.373 0.000 2.386 8 L HA 0.988 5.328 4.340 0.000 0.000 0.271 8 L C -0.721 176.258 176.870 0.183 0.000 0.993 8 L CA -0.157 54.868 54.840 0.308 0.000 0.819 8 L CB 1.576 43.842 42.059 0.345 0.000 1.294 8 L HN 1.031 nan 8.230 nan 0.000 0.414 9 A N 2.140 125.056 122.820 0.160 0.000 2.610 9 A HA 0.733 5.053 4.320 0.000 0.000 0.291 9 A C -0.805 176.860 177.584 0.135 0.000 1.086 9 A CA -0.100 52.014 52.037 0.129 0.000 0.677 9 A CB 1.139 20.264 19.000 0.207 0.000 1.278 9 A HN 0.969 nan 8.150 nan 0.000 0.414 10 S N 0.434 116.210 115.700 0.127 0.000 2.579 10 S HA 0.222 4.693 4.470 0.000 0.000 0.275 10 S C 0.628 175.318 174.600 0.151 0.000 1.345 10 S CA 0.041 58.309 58.200 0.114 0.000 1.031 10 S CB 0.682 63.941 63.200 0.099 0.000 0.892 10 S HN 0.656 nan 8.310 nan 0.000 0.529 11 K N 1.380 121.836 120.400 0.095 0.000 2.211 11 K HA -0.112 4.209 4.320 0.000 0.000 0.203 11 K C 2.031 178.679 176.600 0.080 0.000 1.050 11 K CA 1.097 57.432 56.287 0.080 0.000 0.945 11 K CB -0.237 32.288 32.500 0.042 0.000 0.732 11 K HN 0.714 nan 8.250 nan 0.000 0.451 12 K N 0.958 121.410 120.400 0.087 0.000 2.026 12 K HA -0.176 4.144 4.320 0.000 0.000 0.208 12 K C 2.053 178.714 176.600 0.103 0.000 1.048 12 K CA 1.326 57.659 56.287 0.076 0.000 0.929 12 K CB -0.213 32.331 32.500 0.073 0.000 0.713 12 K HN 0.060 nan 8.250 nan 0.000 0.439 13 F N 1.442 121.402 119.950 0.016 0.000 2.134 13 F HA -0.096 4.431 4.527 0.000 0.000 0.299 13 F C 1.488 177.309 175.800 0.035 0.000 1.097 13 F CA 1.171 59.184 58.000 0.021 0.000 1.264 13 F CB 0.057 39.077 39.000 0.033 0.000 1.001 13 F HN -0.028 nan 8.300 nan 0.000 0.479 14 L N 0.243 121.495 121.223 0.049 0.000 2.650 14 L HA -0.006 4.334 4.340 0.000 0.000 0.235 14 L C 1.578 178.414 176.870 -0.056 0.000 1.149 14 L CA 1.062 55.884 54.840 -0.029 0.000 0.887 14 L CB -0.789 41.343 42.059 0.122 0.000 1.021 14 L HN 0.396 nan 8.230 nan 0.000 0.441 15 T N -6.410 108.105 114.554 -0.065 0.000 3.010 15 T HA 0.094 4.444 4.350 0.000 0.000 0.252 15 T C 1.338 175.998 174.700 -0.068 0.000 0.963 15 T CA -0.271 61.801 62.100 -0.046 0.000 0.952 15 T CB 0.208 69.069 68.868 -0.013 0.000 1.182 15 T HN 0.199 nan 8.240 nan 0.000 0.495 16 E N 0.869 121.019 120.200 -0.084 0.000 2.476 16 E HA 0.216 4.566 4.350 0.000 0.000 0.199 16 E C 1.349 177.876 176.600 -0.123 0.000 1.021 16 E CA 0.309 56.664 56.400 -0.076 0.000 0.907 16 E CB 0.578 30.256 29.700 -0.036 0.000 0.974 16 E HN 0.609 nan 8.360 nan 0.000 0.489 17 E N 0.197 120.248 120.200 -0.248 0.000 2.564 17 E HA 0.077 4.428 4.350 0.000 0.000 0.203 17 E C 0.159 176.530 176.600 -0.382 0.000 0.867 17 E CA 0.180 56.390 56.400 -0.318 0.000 1.250 17 E CB 0.860 30.313 29.700 -0.411 0.000 1.215 17 E HN -0.088 nan 8.360 nan 0.000 0.566 18 E N 2.011 121.869 120.200 -0.570 0.000 3.651 18 E HA 0.209 4.559 4.350 0.000 0.000 0.220 18 E C -2.607 173.878 176.600 -0.191 0.000 1.222 18 E CA -1.673 54.502 56.400 -0.376 0.000 1.114 18 E CB 1.398 30.814 29.700 -0.474 0.000 1.278 18 E HN 0.177 nan 8.360 nan 0.000 0.412 19 P HA 0.091 nan 4.420 nan 0.000 0.267 19 P C 0.563 177.901 177.300 0.064 0.000 1.205 19 P CA -0.060 63.031 63.100 -0.014 0.000 0.765 19 P CB 1.209 32.904 31.700 -0.009 0.000 0.828 20 L N 1.769 123.079 121.223 0.145 0.000 2.667 20 L HA 0.113 4.454 4.340 0.000 0.000 0.232 20 L C 2.341 179.438 176.870 0.378 0.000 1.138 20 L CA 0.066 55.081 54.840 0.292 0.000 0.921 20 L CB -0.378 41.951 42.059 0.450 0.000 1.180 20 L HN 0.424 nan 8.230 nan 0.000 0.487 21 E N 1.343 121.672 120.200 0.215 0.000 2.068 21 E HA -0.351 3.999 4.350 0.000 0.000 0.207 21 E C 1.880 178.614 176.600 0.224 0.000 1.032 21 E CA 2.332 58.836 56.400 0.173 0.000 0.839 21 E CB 0.142 29.896 29.700 0.090 0.000 0.758 21 E HN 0.497 nan 8.360 nan 0.000 0.457 22 E N -0.476 119.829 120.200 0.175 0.000 2.150 22 E HA -0.135 4.215 4.350 0.000 0.000 0.193 22 E C 2.031 178.736 176.600 0.174 0.000 0.985 22 E CA 0.936 57.426 56.400 0.150 0.000 0.814 22 E CB 0.171 29.934 29.700 0.105 0.000 0.752 22 E HN 0.118 nan 8.360 nan 0.000 0.466 23 V N 0.433 120.478 119.914 0.219 0.000 2.295 23 V HA -0.243 3.877 4.120 0.000 0.000 0.246 23 V C 1.913 178.082 176.094 0.125 0.000 1.049 23 V CA 1.817 64.232 62.300 0.192 0.000 1.024 23 V CB -0.587 31.408 31.823 0.285 0.000 0.648 23 V HN 0.310 nan 8.190 nan 0.000 0.447 24 F N 0.318 120.360 119.950 0.154 0.000 2.075 24 F HA -0.128 4.399 4.527 0.000 0.000 0.297 24 F C 2.662 178.552 175.800 0.151 0.000 1.113 24 F CA 1.756 59.871 58.000 0.193 0.000 1.218 24 F CB -0.438 38.700 39.000 0.228 0.000 0.984 24 F HN -0.044 nan 8.300 nan 0.000 0.472 25 R N 0.154 120.839 120.500 0.309 0.000 2.096 25 R HA -0.164 4.177 4.340 0.000 0.000 0.235 25 R C 2.037 178.415 176.300 0.130 0.000 1.127 25 R CA 1.674 57.889 56.100 0.193 0.000 0.968 25 R CB -0.564 29.823 30.300 0.145 0.000 0.861 25 R HN 0.423 nan 8.270 nan 0.000 0.440 26 E N 0.125 120.382 120.200 0.094 0.000 2.072 26 E HA -0.175 4.175 4.350 0.000 0.000 0.191 26 E C 2.117 178.737 176.600 0.033 0.000 0.985 26 E CA 0.748 57.178 56.400 0.050 0.000 0.801 26 E CB -0.048 29.662 29.700 0.016 0.000 0.750 26 E HN 0.210 nan 8.360 nan 0.000 0.452 27 R N 0.913 121.380 120.500 -0.055 0.000 2.092 27 R HA -0.144 4.196 4.340 0.000 0.000 0.231 27 R C 2.231 178.571 176.300 0.066 0.000 1.119 27 R CA 1.330 57.324 56.100 -0.176 0.000 0.970 27 R CB 0.098 29.908 30.300 -0.817 0.000 0.864 27 R HN 0.186 nan 8.270 nan 0.000 0.440 28 Q N -0.350 119.563 119.800 0.189 0.000 2.084 28 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 28 Q C 2.167 178.264 176.000 0.161 0.000 0.978 28 Q CA 1.531 57.453 55.803 0.198 0.000 0.844 28 Q CB 0.001 28.836 28.738 0.162 0.000 0.898 28 Q HN 0.313 nan 8.270 nan 0.000 0.426 29 R N -0.494 120.091 120.500 0.141 0.000 2.096 29 R HA -0.175 4.166 4.340 0.000 0.000 0.235 29 R C 2.198 178.585 176.300 0.146 0.000 1.127 29 R CA 1.540 57.712 56.100 0.119 0.000 0.968 29 R CB -0.369 29.989 30.300 0.097 0.000 0.861 29 R HN 0.357 nan 8.270 nan 0.000 0.440 30 H N -0.211 118.911 119.070 0.087 0.000 2.353 30 H HA -0.141 4.415 4.556 0.000 0.000 0.300 30 H C 1.455 176.864 175.328 0.135 0.000 1.090 30 H CA 1.603 57.698 56.048 0.078 0.000 1.327 30 H CB -0.186 29.602 29.762 0.044 0.000 1.383 30 H HN 0.148 nan 8.280 nan 0.000 0.508 31 Y N 0.386 120.584 120.300 -0.170 0.000 2.242 31 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 31 Y C 2.585 178.399 175.900 -0.142 0.000 1.137 31 Y CA 1.292 59.273 58.100 -0.198 0.000 1.181 31 Y CB -0.257 38.187 38.460 -0.026 0.000 0.989 31 Y HN 0.106 nan 8.280 nan 0.000 0.527 32 R N 0.641 121.197 120.500 0.094 0.000 2.081 32 R HA -0.162 4.178 4.340 0.000 0.000 0.235 32 R C 2.202 178.495 176.300 -0.013 0.000 1.131 32 R CA 1.740 57.864 56.100 0.039 0.000 0.960 32 R CB -0.713 29.618 30.300 0.051 0.000 0.856 32 R HN 0.664 nan 8.270 nan 0.000 0.436 33 E N -0.088 120.096 120.200 -0.028 0.000 2.204 33 E HA -0.186 4.164 4.350 0.000 0.000 0.194 33 E C 0.961 177.505 176.600 -0.093 0.000 0.989 33 E CA 0.892 57.267 56.400 -0.041 0.000 0.824 33 E CB -0.033 29.662 29.700 -0.009 0.000 0.756 33 E HN 0.205 nan 8.360 nan 0.000 0.477 34 Q N 0.055 119.745 119.800 -0.184 0.000 2.360 34 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 34 Q C 1.100 177.003 176.000 -0.161 0.000 0.915 34 Q CA 0.767 56.439 55.803 -0.217 0.000 0.943 34 Q CB 1.067 29.565 28.738 -0.401 0.000 1.064 34 Q HN 0.532 nan 8.270 nan 0.000 0.511 35 G N 2.022 110.757 108.800 -0.110 0.000 2.198 35 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 35 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 35 G C 0.075 174.927 174.900 -0.081 0.000 1.025 35 G CA 0.766 45.825 45.100 -0.069 0.000 0.769 35 G HN 0.278 nan 8.290 nan 0.000 0.507 36 K N 0.399 120.722 120.400 -0.129 0.000 2.143 36 K HA 0.446 4.767 4.320 0.000 0.000 0.272 36 K C 0.471 177.100 176.600 0.049 0.000 1.001 36 K CA -0.687 55.507 56.287 -0.155 0.000 0.915 36 K CB 0.678 32.873 32.500 -0.509 0.000 1.047 36 K HN 0.283 nan 8.250 nan 0.000 0.458 37 E N 4.751 124.998 120.200 0.078 0.000 2.344 37 E HA 0.021 4.371 4.350 0.000 0.000 0.270 37 E C -0.134 176.612 176.600 0.243 0.000 1.021 37 E CA -0.689 55.794 56.400 0.139 0.000 0.887 37 E CB 0.552 30.315 29.700 0.105 0.000 0.997 37 E HN 0.408 nan 8.360 nan 0.000 0.429 38 I N 5.046 125.670 120.570 0.089 0.000 2.741 38 I HA -0.111 4.059 4.170 0.000 0.000 0.288 38 I C 0.487 176.382 176.117 -0.370 0.000 1.192 38 I CA 0.682 61.795 61.300 -0.311 0.000 1.426 38 I CB -0.071 37.609 38.000 -0.532 0.000 1.367 38 I HN 0.598 nan 8.210 nan 0.000 0.563 39 D N 5.643 125.713 120.400 -0.551 0.000 2.650 39 D HA 0.153 4.793 4.640 0.000 0.000 0.265 39 D C -0.493 175.092 176.300 -1.193 0.000 1.339 39 D CA -0.298 53.292 54.000 -0.683 0.000 0.816 39 D CB -0.362 40.398 40.800 -0.068 0.000 1.091 39 D HN 0.225 nan 8.370 nan 0.000 0.483 40 F N -1.815 117.202 119.950 -1.555 0.000 2.578 40 F HA 0.821 5.348 4.527 0.000 0.000 0.311 40 F C -1.358 173.933 175.800 -0.848 0.000 1.094 40 F CA -1.571 55.849 58.000 -0.967 0.000 0.923 40 F CB 1.410 39.999 39.000 -0.684 0.000 1.230 40 F HN -0.193 nan 8.300 nan 0.000 0.450 41 W N 3.730 125.285 121.300 0.426 0.000 3.217 41 W HA 0.446 5.106 4.660 0.000 0.000 0.323 41 W C -1.605 175.213 176.519 0.499 0.000 1.216 41 W CA -1.150 56.433 57.345 0.397 0.000 1.194 41 W CB 2.214 31.784 29.460 0.183 0.000 1.397 41 W HN 0.624 nan 8.180 nan 0.000 0.537 42 L N 2.893 124.409 121.223 0.488 0.000 2.290 42 L HA 0.497 4.837 4.340 0.000 0.000 0.284 42 L C -0.651 176.335 176.870 0.193 0.000 1.078 42 L CA -0.376 54.584 54.840 0.201 0.000 0.815 42 L CB 1.044 42.939 42.059 -0.274 0.000 1.162 42 L HN 0.167 nan 8.230 nan 0.000 0.435 43 V N 6.574 126.612 119.914 0.205 0.000 2.380 43 V HA 0.296 4.416 4.120 0.000 0.000 0.272 43 V C -2.136 174.002 176.094 0.073 0.000 1.011 43 V CA -1.320 61.061 62.300 0.135 0.000 0.826 43 V CB 1.278 33.209 31.823 0.180 0.000 1.040 43 V HN 0.664 nan 8.190 nan 0.000 0.441 44 P HA 0.183 nan 4.420 nan 0.000 0.275 44 P C 0.040 177.318 177.300 -0.037 0.000 1.228 44 P CA 0.177 63.279 63.100 0.002 0.000 0.786 44 P CB 0.611 32.307 31.700 -0.006 0.000 0.927 45 E N -0.102 120.062 120.200 -0.059 0.000 2.160 45 E HA -0.172 4.178 4.350 0.000 0.000 0.180 45 E C -1.719 174.787 176.600 -0.157 0.000 1.452 45 E CA -0.155 56.183 56.400 -0.104 0.000 0.683 45 E CB -1.437 28.217 29.700 -0.076 0.000 1.072 45 E HN 0.491 nan 8.360 nan 0.000 0.332 46 P HA -0.104 nan 4.420 nan 0.000 0.263 46 P C 0.581 177.620 177.300 -0.436 0.000 1.195 46 P CA 0.625 63.522 63.100 -0.338 0.000 0.762 46 P CB 1.443 32.809 31.700 -0.558 0.000 0.799 47 A N 4.975 127.637 122.820 -0.264 0.000 1.933 47 A HA -0.199 4.121 4.320 0.000 0.000 0.218 47 A C 1.810 179.230 177.584 -0.272 0.000 1.175 47 A CA 1.500 53.407 52.037 -0.218 0.000 0.628 47 A CB -1.608 17.318 19.000 -0.123 0.000 0.814 47 A HN 0.639 nan 8.150 nan 0.000 0.444 48 F N -0.249 119.488 119.950 -0.355 0.000 2.202 48 F HA -0.131 4.396 4.527 0.000 0.000 0.301 48 F C 1.494 176.997 175.800 -0.495 0.000 1.082 48 F CA 1.246 58.928 58.000 -0.530 0.000 1.313 48 F CB -0.912 37.486 39.000 -1.002 0.000 1.024 48 F HN 0.140 nan 8.300 nan 0.000 0.495 49 L N 0.975 121.500 121.223 -1.164 0.000 2.349 49 L HA -0.089 4.251 4.340 0.000 0.000 0.220 49 L C 1.795 178.547 176.870 -0.197 0.000 1.130 49 L CA 1.559 55.968 54.840 -0.718 0.000 0.791 49 L CB -0.910 40.684 42.059 -0.775 0.000 0.918 49 L HN 0.164 nan 8.230 nan 0.000 0.444 50 E N -0.604 119.503 120.200 -0.156 0.000 2.442 50 E HA 0.035 4.386 4.350 0.000 0.000 0.195 50 E C 0.481 177.104 176.600 0.038 0.000 1.030 50 E CA 0.106 56.476 56.400 -0.049 0.000 0.869 50 E CB -0.035 29.620 29.700 -0.075 0.000 0.857 50 E HN 0.644 nan 8.360 nan 0.000 0.505 51 Q N 0.821 120.701 119.800 0.132 0.000 2.394 51 Q HA 0.062 4.402 4.340 0.000 0.000 0.248 51 Q C -1.650 174.434 176.000 0.140 0.000 0.992 51 Q CA -1.522 54.377 55.803 0.161 0.000 0.888 51 Q CB 0.538 29.429 28.738 0.255 0.000 1.257 51 Q HN -0.134 nan 8.270 nan 0.000 0.462 52 P HA -0.274 nan 4.420 nan 0.000 0.216 52 P C 1.067 178.330 177.300 -0.062 0.000 1.153 52 P CA 1.411 64.509 63.100 -0.002 0.000 0.858 52 P CB 0.101 31.789 31.700 -0.019 0.000 0.789 53 Q N -1.390 118.291 119.800 -0.199 0.000 2.508 53 Q HA -0.107 4.233 4.340 0.000 0.000 0.214 53 Q C 0.608 176.285 176.000 -0.539 0.000 0.979 53 Q CA 1.377 56.931 55.803 -0.415 0.000 0.911 53 Q CB -0.847 27.524 28.738 -0.611 0.000 0.969 53 Q HN 0.325 nan 8.270 nan 0.000 0.504 54 F N -0.116 119.883 119.950 0.082 0.000 2.683 54 F HA 0.489 5.017 4.527 0.000 0.000 0.306 54 F C 1.893 177.735 175.800 0.069 0.000 1.102 54 F CA -0.267 57.803 58.000 0.116 0.000 1.244 54 F CB 0.117 39.209 39.000 0.154 0.000 1.029 54 F HN 0.051 nan 8.300 nan 0.000 0.545 55 A N 0.066 122.968 122.820 0.137 0.000 1.948 55 A HA -0.219 4.101 4.320 0.000 0.000 0.220 55 A C 2.402 180.040 177.584 0.089 0.000 1.177 55 A CA 1.997 54.088 52.037 0.090 0.000 0.636 55 A CB -0.368 18.658 19.000 0.044 0.000 0.815 55 A HN 0.283 nan 8.150 nan 0.000 0.449 56 E N -0.045 120.213 120.200 0.096 0.000 2.047 56 E HA -0.179 4.171 4.350 0.000 0.000 0.191 56 E C 2.202 178.868 176.600 0.109 0.000 0.987 56 E CA 1.432 57.885 56.400 0.087 0.000 0.799 56 E CB -0.316 29.433 29.700 0.080 0.000 0.752 56 E HN 0.777 nan 8.360 nan 0.000 0.449 57 Q N 0.159 120.059 119.800 0.168 0.000 2.167 57 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 57 Q C 2.234 178.305 176.000 0.119 0.000 0.970 57 Q CA 1.042 56.951 55.803 0.177 0.000 0.855 57 Q CB -0.123 28.792 28.738 0.295 0.000 0.911 57 Q HN 0.127 nan 8.270 nan 0.000 0.438 58 K N 0.723 121.186 120.400 0.105 0.000 2.097 58 K HA -0.115 4.205 4.320 0.000 0.000 0.205 58 K C 1.982 178.601 176.600 0.033 0.000 1.050 58 K CA 1.051 57.363 56.287 0.042 0.000 0.938 58 K CB -0.041 32.477 32.500 0.030 0.000 0.718 58 K HN 0.137 nan 8.250 nan 0.000 0.442 59 A N 1.325 124.172 122.820 0.044 0.000 1.930 59 A HA -0.094 4.227 4.320 0.000 0.000 0.217 59 A C 2.047 179.649 177.584 0.030 0.000 1.175 59 A CA 1.082 53.138 52.037 0.032 0.000 0.627 59 A CB -0.302 18.718 19.000 0.033 0.000 0.815 59 A HN 0.298 nan 8.150 nan 0.000 0.443 60 R N -1.584 118.942 120.500 0.042 0.000 2.093 60 R HA -0.006 4.334 4.340 0.000 0.000 0.224 60 R C 0.733 177.051 176.300 0.030 0.000 1.101 60 R CA 0.660 56.783 56.100 0.038 0.000 0.979 60 R CB -0.485 29.845 30.300 0.049 0.000 0.877 60 R HN 0.478 nan 8.270 nan 0.000 0.441 61 C N 2.946 122.267 119.300 0.036 0.000 2.482 61 C HA 0.326 4.787 4.460 0.000 0.000 0.378 61 C C -2.241 172.757 174.990 0.015 0.000 1.284 61 C CA -2.426 56.608 59.018 0.027 0.000 1.826 61 C CB 0.155 27.918 27.740 0.038 0.000 2.473 61 C HN 0.169 nan 8.230 nan 0.000 0.562 62 P HA 0.228 nan 4.420 nan 0.000 0.268 62 P C -1.014 176.292 177.300 0.011 0.000 1.205 62 P CA 0.280 63.387 63.100 0.011 0.000 0.771 62 P CB 0.519 32.228 31.700 0.015 0.000 0.858 63 Q N 2.733 122.535 119.800 0.003 0.000 2.257 63 Q HA 0.494 4.834 4.340 0.000 0.000 0.262 63 Q C -1.897 174.104 176.000 0.001 0.000 0.997 63 Q CA -1.616 54.185 55.803 -0.004 0.000 0.873 63 Q CB -0.117 28.612 28.738 -0.016 0.000 1.312 63 Q HN 0.392 nan 8.270 nan 0.000 0.450 64 P HA 0.451 nan 4.420 nan 0.000 0.274 64 P C -1.432 175.869 177.300 0.001 0.000 1.231 64 P CA -0.355 62.740 63.100 -0.010 0.000 0.790 64 P CB 1.142 32.836 31.700 -0.010 0.000 0.951 65 A N 1.001 123.813 122.820 -0.014 0.000 2.387 65 A HA 0.870 5.190 4.320 0.000 0.000 0.298 65 A C -0.953 176.631 177.584 0.001 0.000 1.165 65 A CA -0.369 51.670 52.037 0.004 0.000 0.814 65 A CB 1.539 20.531 19.000 -0.013 0.000 1.357 65 A HN 0.761 nan 8.150 nan 0.000 0.443 66 A N -1.051 121.793 122.820 0.041 0.000 2.572 66 A HA 0.851 5.172 4.320 0.000 0.000 0.295 66 A C -0.475 177.182 177.584 0.123 0.000 1.072 66 A CA 0.079 52.152 52.037 0.061 0.000 0.691 66 A CB 1.221 20.271 19.000 0.083 0.000 1.291 66 A HN 2.411 nan 8.150 nan 0.000 0.404 67 A N 0.659 123.576 122.820 0.161 0.000 2.380 67 A HA 0.819 5.139 4.320 0.000 0.000 0.315 67 A C -1.210 176.592 177.584 0.364 0.000 1.101 67 A CA -0.409 51.800 52.037 0.287 0.000 0.771 67 A CB 0.745 19.952 19.000 0.345 0.000 1.287 67 A HN 0.760 nan 8.150 nan 0.000 0.436 68 I N 1.876 122.704 120.570 0.431 0.000 2.355 68 I HA 0.407 4.577 4.170 0.000 0.000 0.288 68 I C -0.440 175.988 176.117 0.518 0.000 0.999 68 I CA 0.140 61.749 61.300 0.514 0.000 1.163 68 I CB 1.252 39.538 38.000 0.477 0.000 1.316 68 I HN 0.475 nan 8.210 nan 0.000 0.454 69 I N 4.571 125.493 120.570 0.586 0.000 2.493 69 I HA 0.670 4.840 4.170 0.000 0.000 0.298 69 I C 0.023 176.530 176.117 0.650 0.000 0.998 69 I CA -0.487 61.168 61.300 0.590 0.000 1.137 69 I CB 2.009 40.340 38.000 0.552 0.000 1.310 69 I HN 0.518 nan 8.210 nan 0.000 0.445 70 S N 1.461 117.490 115.700 0.550 0.000 2.547 70 S HA 0.313 4.783 4.470 0.000 0.000 0.270 70 S C 0.316 175.155 174.600 0.398 0.000 1.150 70 S CA -0.357 58.092 58.200 0.415 0.000 0.850 70 S CB 1.613 65.063 63.200 0.417 0.000 1.118 70 S HN 0.767 nan 8.310 nan 0.000 0.461 71 T N 0.150 114.868 114.554 0.273 0.000 3.129 71 T HA 0.197 4.548 4.350 0.000 0.000 0.251 71 T C 0.452 175.307 174.700 0.257 0.000 1.117 71 T CA 0.013 62.225 62.100 0.187 0.000 1.034 71 T CB -0.409 68.492 68.868 0.055 0.000 0.968 71 T HN 0.420 nan 8.240 nan 0.000 0.526 72 N N 2.032 120.864 118.700 0.221 0.000 2.527 72 N HA 0.136 4.876 4.740 0.000 0.000 0.236 72 N C 0.862 176.397 175.510 0.042 0.000 0.999 72 N CA -0.226 52.897 53.050 0.121 0.000 0.935 72 N CB 1.505 40.060 38.487 0.113 0.000 1.132 72 N HN 0.445 nan 8.380 nan 0.000 0.511 73 Q N 2.581 122.204 119.800 -0.295 0.000 2.124 73 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 73 Q C 0.644 176.476 176.000 -0.281 0.000 0.977 73 Q CA 1.611 56.985 55.803 -0.715 0.000 0.850 73 Q CB 0.341 28.277 28.738 -1.337 0.000 0.901 73 Q HN 0.535 nan 8.270 nan 0.000 0.429 74 Q N -0.365 119.352 119.800 -0.137 0.000 2.170 74 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 74 Q C 1.531 177.577 176.000 0.077 0.000 0.976 74 Q CA 1.283 57.064 55.803 -0.036 0.000 0.858 74 Q CB -0.412 28.312 28.738 -0.023 0.000 0.907 74 Q HN 0.446 nan 8.270 nan 0.000 0.433 75 F N 0.356 120.273 119.950 -0.055 0.000 2.134 75 F HA -0.169 4.358 4.527 0.000 0.000 0.299 75 F C 1.501 177.363 175.800 0.104 0.000 1.097 75 F CA 0.951 58.939 58.000 -0.021 0.000 1.264 75 F CB -0.113 38.815 39.000 -0.121 0.000 1.001 75 F HN 0.009 nan 8.300 nan 0.000 0.479 76 I N 0.448 120.963 120.570 -0.091 0.000 2.252 76 I HA -0.257 3.913 4.170 0.000 0.000 0.245 76 I C 2.270 178.311 176.117 -0.127 0.000 1.102 76 I CA 1.278 62.484 61.300 -0.157 0.000 1.385 76 I CB -1.555 36.443 38.000 -0.003 0.000 1.064 76 I HN 0.314 nan 8.210 nan 0.000 0.414 77 Q N -0.902 118.850 119.800 -0.079 0.000 2.124 77 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 77 Q C 2.160 178.139 176.000 -0.035 0.000 0.977 77 Q CA 1.792 57.556 55.803 -0.065 0.000 0.850 77 Q CB -0.339 28.364 28.738 -0.057 0.000 0.901 77 Q HN 0.612 nan 8.270 nan 0.000 0.429 78 W N 1.280 122.473 121.300 -0.178 0.000 2.358 78 W HA -0.143 4.517 4.660 0.000 0.000 0.303 78 W C 1.479 177.881 176.519 -0.196 0.000 1.208 78 W CA 1.113 58.362 57.345 -0.159 0.000 1.274 78 W CB -0.205 29.180 29.460 -0.126 0.000 1.138 78 W HN 0.010 nan 8.180 nan 0.000 0.515 79 L N 0.918 121.975 121.223 -0.277 0.000 2.046 79 L HA -0.250 4.091 4.340 0.000 0.000 0.208 79 L C 2.827 179.488 176.870 -0.349 0.000 1.077 79 L CA 1.498 56.065 54.840 -0.454 0.000 0.747 79 L CB -0.942 40.914 42.059 -0.338 0.000 0.896 79 L HN -0.096 nan 8.230 nan 0.000 0.432 80 K N 0.645 120.904 120.400 -0.235 0.000 2.057 80 K HA -0.146 4.174 4.320 0.000 0.000 0.207 80 K C 2.084 178.552 176.600 -0.220 0.000 1.049 80 K CA 1.465 57.645 56.287 -0.178 0.000 0.931 80 K CB -0.345 32.075 32.500 -0.132 0.000 0.714 80 K HN 0.277 nan 8.250 nan 0.000 0.440 81 L N 0.576 121.643 121.223 -0.261 0.000 2.046 81 L HA -0.196 4.144 4.340 0.000 0.000 0.208 81 L C 2.733 179.413 176.870 -0.316 0.000 1.077 81 L CA 1.192 55.877 54.840 -0.257 0.000 0.747 81 L CB -0.295 41.621 42.059 -0.238 0.000 0.896 81 L HN 0.128 nan 8.230 nan 0.000 0.432 82 R N -0.374 119.824 120.500 -0.505 0.000 2.066 82 R HA -0.087 4.254 4.340 0.000 0.000 0.232 82 R C 2.087 178.240 176.300 -0.246 0.000 1.131 82 R CA 1.205 57.016 56.100 -0.482 0.000 0.955 82 R CB -0.608 29.167 30.300 -0.875 0.000 0.851 82 R HN 0.250 nan 8.270 nan 0.000 0.432 83 L N 0.203 121.318 121.223 -0.180 0.000 2.209 83 L HA 0.023 4.363 4.340 0.000 0.000 0.207 83 L C 1.660 178.572 176.870 0.069 0.000 1.094 83 L CA 1.318 56.194 54.840 0.059 0.000 0.790 83 L CB -0.455 41.711 42.059 0.179 0.000 0.932 83 L HN 0.325 nan 8.230 nan 0.000 0.447 84 E N -1.031 119.097 120.200 -0.120 0.000 4.429 84 E HA -0.396 3.955 4.350 0.000 0.000 0.185 84 E C 0.338 176.708 176.600 -0.384 0.000 1.272 84 E CA 1.821 58.046 56.400 -0.292 0.000 2.340 84 E CB -1.314 28.123 29.700 -0.437 0.000 1.837 84 E HN 0.408 nan 8.360 nan 0.000 0.389 85 Y N 1.591 121.780 120.300 -0.185 0.000 2.971 85 Y HA 0.332 4.882 4.550 0.000 0.000 0.384 85 Y C 0.212 175.792 175.900 -0.533 0.000 1.166 85 Y CA 0.429 58.300 58.100 -0.382 0.000 1.973 85 Y CB 0.221 38.372 38.460 -0.515 0.000 2.082 85 Y HN 0.222 nan 8.280 nan 0.000 0.420 86 V N -2.106 117.695 119.914 -0.188 0.000 3.159 86 V HA 0.631 4.751 4.120 0.000 0.000 0.308 86 V C -0.585 175.490 176.094 -0.031 0.000 1.190 86 V CA -1.558 60.679 62.300 -0.105 0.000 1.037 86 V CB 2.070 33.885 31.823 -0.014 0.000 1.060 86 V HN 0.140 nan 8.190 nan 0.000 0.437 90 Q N -1.536 118.226 119.800 -0.064 0.000 2.575 90 Q HA 0.774 5.115 4.340 0.000 0.000 0.290 90 Q C -1.534 174.635 176.000 0.281 0.000 0.963 90 Q CA -1.139 54.653 55.803 -0.018 0.000 0.783 90 Q CB 2.569 31.213 28.738 -0.157 0.000 1.467 90 Q HN 1.564 nan 8.270 nan 0.000 0.402 91 F N -2.216 117.806 119.950 0.121 0.000 2.713 91 F HA 0.768 5.295 4.527 0.000 0.000 0.311 91 F C -0.999 174.871 175.800 0.116 0.000 1.141 91 F CA -0.530 57.566 58.000 0.160 0.000 0.939 91 F CB 1.210 40.377 39.000 0.277 0.000 1.325 91 F HN 0.755 nan 8.300 nan 0.000 0.453 92 T N -1.861 112.950 114.554 0.428 0.000 2.936 92 T HA 0.418 4.768 4.350 0.000 0.000 0.282 92 T C 0.535 175.488 174.700 0.423 0.000 1.003 92 T CA -0.123 62.163 62.100 0.310 0.000 1.005 92 T CB 1.387 70.353 68.868 0.164 0.000 1.097 92 T HN 0.673 nan 8.240 nan 0.000 0.532 93 S N 0.807 116.712 115.700 0.343 0.000 2.419 93 S HA -0.096 4.375 4.470 0.000 0.000 0.233 93 S C 1.912 176.614 174.600 0.171 0.000 1.016 93 S CA 0.995 59.371 58.200 0.292 0.000 0.974 93 S CB -0.329 63.021 63.200 0.250 0.000 0.786 93 S HN 0.857 nan 8.310 nan 0.000 0.492 94 E N 1.515 121.801 120.200 0.142 0.000 2.358 94 E HA -0.050 4.300 4.350 0.000 0.000 0.195 94 E C 1.211 177.861 176.600 0.084 0.000 1.010 94 E CA 0.565 57.020 56.400 0.092 0.000 0.856 94 E CB -0.279 29.465 29.700 0.073 0.000 0.795 94 E HN 0.609 nan 8.360 nan 0.000 0.504 95 E N 0.475 120.747 120.200 0.120 0.000 2.276 95 E HA 0.087 4.437 4.350 0.000 0.000 0.193 95 E C -0.119 176.508 176.600 0.044 0.000 0.983 95 E CA 0.287 56.742 56.400 0.092 0.000 0.861 95 E CB 0.918 30.704 29.700 0.144 0.000 0.817 95 E HN -0.066 nan 8.360 nan 0.000 0.485 96 V N 2.702 122.630 119.914 0.024 0.000 2.447 96 V HA 0.102 4.222 4.120 0.000 0.000 0.292 96 V C -1.725 174.344 176.094 -0.042 0.000 1.021 96 V CA -1.202 61.037 62.300 -0.101 0.000 0.850 96 V CB 1.795 33.336 31.823 -0.469 0.000 1.005 96 V HN 0.009 nan 8.190 nan 0.000 0.426 97 P HA -0.122 nan 4.420 nan 0.000 0.215 97 P C 0.245 177.519 177.300 -0.043 0.000 1.157 97 P CA 1.220 64.308 63.100 -0.021 0.000 0.868 97 P CB 0.356 32.044 31.700 -0.022 0.000 0.788 98 N N -0.385 118.269 118.700 -0.077 0.000 2.851 98 N HA 0.219 4.960 4.740 0.000 0.000 0.248 98 N C -2.216 173.207 175.510 -0.144 0.000 1.221 98 N CA -1.545 51.445 53.050 -0.100 0.000 0.847 98 N CB 1.097 39.533 38.487 -0.084 0.000 1.150 98 N HN -0.044 nan 8.380 nan 0.000 0.507 99 P HA -0.180 nan 4.420 nan 0.000 0.216 99 P C 0.490 177.699 177.300 -0.152 0.000 1.154 99 P CA 1.055 64.002 63.100 -0.255 0.000 0.865 99 P CB 0.312 31.530 31.700 -0.803 0.000 0.789 100 L N -2.129 118.963 121.223 -0.219 0.000 2.628 100 L HA 0.261 4.601 4.340 0.000 0.000 0.229 100 L C 0.928 177.745 176.870 -0.088 0.000 1.137 100 L CA -0.823 53.927 54.840 -0.149 0.000 0.909 100 L CB -1.612 40.251 42.059 -0.328 0.000 1.137 100 L HN -0.191 nan 8.230 nan 0.000 0.470 101 A N -0.242 122.527 122.820 -0.084 0.000 2.546 101 A HA 0.338 4.658 4.320 0.000 0.000 0.243 101 A C 0.661 178.210 177.584 -0.060 0.000 1.063 101 A CA 0.405 52.398 52.037 -0.074 0.000 0.757 101 A CB 0.054 19.008 19.000 -0.077 0.000 0.991 101 A HN 0.251 nan 8.150 nan 0.000 0.503 102 S N 1.767 117.432 115.700 -0.058 0.000 2.482 102 S HA 0.558 5.028 4.470 0.000 0.000 0.303 102 S C 0.213 174.776 174.600 -0.063 0.000 1.091 102 S CA -0.753 57.413 58.200 -0.057 0.000 1.057 102 S CB 0.667 63.844 63.200 -0.037 0.000 1.031 102 S HN 0.591 nan 8.310 nan 0.000 0.485 103 L N 3.296 124.474 121.223 -0.073 0.000 2.685 103 L HA 0.399 4.739 4.340 0.000 0.000 0.233 103 L C 1.177 178.016 176.870 -0.052 0.000 1.173 103 L CA -0.374 54.427 54.840 -0.065 0.000 0.961 103 L CB -0.529 41.483 42.059 -0.078 0.000 1.217 103 L HN 0.738 nan 8.230 nan 0.000 0.478 104 A N 0.421 123.214 122.820 -0.046 0.000 2.498 104 A HA 0.240 4.560 4.320 0.000 0.000 0.239 104 A C 1.179 178.745 177.584 -0.031 0.000 1.068 104 A CA 0.521 52.537 52.037 -0.035 0.000 0.766 104 A CB 0.321 19.303 19.000 -0.030 0.000 1.003 104 A HN 0.399 nan 8.150 nan 0.000 0.497 105 S N 0.496 116.181 115.700 -0.026 0.000 2.603 105 S HA 0.371 4.841 4.470 0.000 0.000 0.232 105 S C 0.130 174.719 174.600 -0.019 0.000 1.016 105 S CA 0.363 58.549 58.200 -0.023 0.000 0.976 105 S CB -0.153 63.034 63.200 -0.022 0.000 0.921 105 S HN 1.286 nan 8.310 nan 0.000 0.516 106 V N 1.670 121.574 119.914 -0.018 0.000 2.876 106 V HA 0.577 4.697 4.120 0.000 0.000 0.312 106 V C -1.506 174.579 176.094 -0.014 0.000 1.085 106 V CA -1.252 61.040 62.300 -0.015 0.000 0.945 106 V CB 2.049 33.864 31.823 -0.013 0.000 1.017 106 V HN 0.466 nan 8.190 nan 0.000 0.428 107 L N 4.697 125.912 121.223 -0.013 0.000 2.334 107 L HA 0.531 4.871 4.340 0.000 0.000 0.277 107 L C 0.684 177.548 176.870 -0.011 0.000 1.075 107 L CA -0.285 54.547 54.840 -0.012 0.000 0.804 107 L CB 1.350 43.403 42.059 -0.011 0.000 1.174 107 L HN 0.728 nan 8.230 nan 0.000 0.438 108 E N 0.000 120.193 120.200 -0.012 0.000 2.725 108 E HA 0.000 4.350 4.350 0.000 0.000 0.291 108 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 108 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440