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 3ib4_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSPD GSFYLLYYTE FTPTEKDEYA XRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.328 176.300 0.047 0.000 1.140 0 M CA 0.000 55.331 55.300 0.051 0.000 0.988 0 M CB 0.000 32.632 32.600 0.053 0.000 1.302 1 I N 1.906 122.527 120.570 0.086 0.000 2.582 1 I HA 0.621 4.791 4.170 0.000 0.000 0.292 1 I C -1.109 175.134 176.117 0.209 0.000 1.066 1 I CA -0.568 60.775 61.300 0.071 0.000 1.053 1 I CB 2.505 40.459 38.000 -0.076 0.000 1.241 1 I HN 0.872 nan 8.210 nan 0.000 0.421 2 Q N 6.167 126.060 119.800 0.155 0.000 2.356 2 Q HA 0.733 5.073 4.340 0.000 0.000 0.270 2 Q C -1.267 174.837 176.000 0.173 0.000 1.058 2 Q CA -1.139 54.786 55.803 0.203 0.000 0.802 2 Q CB 2.968 31.793 28.738 0.145 0.000 1.303 2 Q HN 0.537 nan 8.270 nan 0.000 0.444 3 R N 1.361 121.996 120.500 0.225 0.000 2.515 3 R HA 0.371 4.711 4.340 0.000 0.000 0.291 3 R C -1.014 175.359 176.300 0.121 0.000 1.046 3 R CA -0.676 55.512 56.100 0.146 0.000 0.914 3 R CB 2.496 32.866 30.300 0.118 0.000 1.191 3 R HN 0.678 nan 8.270 nan 0.000 0.435 4 T N 5.148 119.737 114.554 0.059 0.000 2.916 4 T HA 0.129 4.479 4.350 0.000 0.000 0.303 4 T C -1.925 172.720 174.700 -0.092 0.000 1.025 4 T CA -0.768 61.314 62.100 -0.031 0.000 1.142 4 T CB 0.488 69.359 68.868 0.004 0.000 0.947 4 T HN 0.314 nan 8.240 nan 0.000 0.544 5 P HA 0.256 nan 4.420 nan 0.000 0.275 5 P C -0.577 176.666 177.300 -0.094 0.000 1.228 5 P CA -0.621 62.386 63.100 -0.155 0.000 0.786 5 P CB 0.687 32.152 31.700 -0.391 0.000 0.927 6 K N 2.708 123.076 120.400 -0.052 0.000 2.201 6 K HA 0.431 4.751 4.320 0.000 0.000 0.278 6 K C -0.800 175.782 176.600 -0.029 0.000 1.027 6 K CA -0.304 55.968 56.287 -0.023 0.000 0.909 6 K CB -0.198 32.307 32.500 0.007 0.000 1.062 6 K HN 0.351 nan 8.250 nan 0.000 0.465 7 I N 4.363 124.939 120.570 0.009 0.000 2.389 7 I HA 0.287 4.457 4.170 0.000 0.000 0.288 7 I C -0.408 175.780 176.117 0.118 0.000 0.999 7 I CA -0.647 60.676 61.300 0.038 0.000 1.129 7 I CB 1.894 39.902 38.000 0.014 0.000 1.288 7 I HN 0.503 nan 8.210 nan 0.000 0.444 8 Q N 5.107 125.031 119.800 0.206 0.000 2.356 8 Q HA 0.690 5.030 4.340 0.000 0.000 0.270 8 Q C -1.393 174.814 176.000 0.345 0.000 1.058 8 Q CA -0.839 55.150 55.803 0.311 0.000 0.802 8 Q CB 3.559 32.549 28.738 0.419 0.000 1.303 8 Q HN 0.399 nan 8.270 nan 0.000 0.444 9 V N 3.339 123.454 119.914 0.334 0.000 2.487 9 V HA 0.642 4.763 4.120 0.000 0.000 0.298 9 V C -1.115 175.224 176.094 0.407 0.000 1.028 9 V CA -0.725 61.709 62.300 0.224 0.000 0.860 9 V CB 0.631 32.587 31.823 0.221 0.000 0.991 9 V HN 0.776 nan 8.190 nan 0.000 0.427 10 Y N 1.624 122.022 120.300 0.164 0.000 2.725 10 Y HA 0.839 5.391 4.550 0.003 0.000 0.333 10 Y C -0.433 175.484 175.900 0.028 0.000 1.242 10 Y CA -1.099 57.146 58.100 0.242 0.000 1.059 10 Y CB 1.387 39.949 38.460 0.170 0.000 1.306 10 Y HN 0.574 nan 8.280 nan 0.000 0.454 11 S N 1.567 117.484 115.700 0.362 0.000 2.568 11 S HA 0.912 5.383 4.470 0.000 0.000 0.293 11 S C -1.223 173.528 174.600 0.252 0.000 1.089 11 S CA -0.942 57.346 58.200 0.147 0.000 0.945 11 S CB 2.353 65.713 63.200 0.267 0.000 1.077 11 S HN 0.766 nan 8.310 nan 0.000 0.485 12 R N 1.093 121.681 120.500 0.146 0.000 2.698 12 R HA 0.434 4.775 4.340 0.000 0.000 0.275 12 R C -1.308 175.046 176.300 0.091 0.000 1.001 12 R CA -0.527 55.658 56.100 0.143 0.000 0.896 12 R CB 1.380 31.724 30.300 0.073 0.000 1.218 12 R HN 0.833 nan 8.270 nan 0.000 0.462 13 H N 1.991 121.166 119.070 0.175 0.000 2.457 13 H HA 0.339 4.896 4.556 0.002 0.000 0.335 13 H C -1.953 173.434 175.328 0.097 0.000 1.115 13 H CA -1.728 54.433 56.048 0.188 0.000 1.219 13 H CB 1.723 31.566 29.762 0.135 0.000 1.471 13 H HN 0.140 nan 8.280 nan 0.000 0.491 14 P HA -0.005 nan 4.420 nan 0.000 0.266 14 P C 0.505 177.860 177.300 0.093 0.000 1.195 14 P CA -0.071 63.069 63.100 0.067 0.000 0.768 14 P CB 0.647 32.382 31.700 0.058 0.000 0.838 15 A N 3.499 126.343 122.820 0.040 0.000 2.019 15 A HA -0.174 4.147 4.320 0.000 0.000 0.219 15 A C 1.695 179.298 177.584 0.032 0.000 1.164 15 A CA 1.298 53.355 52.037 0.033 0.000 0.644 15 A CB -0.768 18.237 19.000 0.008 0.000 0.805 15 A HN 0.682 nan 8.150 nan 0.000 0.449 16 E N -0.694 119.526 120.200 0.034 0.000 2.481 16 E HA -0.055 4.295 4.350 0.000 0.000 0.195 16 E C -0.199 176.432 176.600 0.052 0.000 1.047 16 E CA 0.488 56.908 56.400 0.033 0.000 0.867 16 E CB -0.193 29.523 29.700 0.027 0.000 0.858 16 E HN 0.409 nan 8.360 nan 0.000 0.513 17 N N 0.105 118.854 118.700 0.082 0.000 2.732 17 N HA 0.170 4.910 4.740 0.000 0.000 0.247 17 N C 0.159 175.755 175.510 0.144 0.000 1.305 17 N CA 0.083 53.196 53.050 0.104 0.000 0.762 17 N CB 1.124 39.689 38.487 0.130 0.000 1.361 17 N HN 0.052 nan 8.380 nan 0.000 0.545 18 G N 1.228 110.065 108.800 0.061 0.000 2.776 18 G HA2 -0.129 3.831 3.960 0.000 0.000 0.209 18 G HA3 -0.129 3.831 3.960 0.000 0.000 0.209 18 G C 1.172 176.076 174.900 0.005 0.000 1.145 18 G CA 0.442 45.513 45.100 -0.048 0.000 0.791 18 G HN 0.309 nan 8.290 nan 0.000 0.530 19 K N 0.199 120.666 120.400 0.111 0.000 2.379 19 K HA 0.146 4.466 4.320 0.000 0.000 0.194 19 K C 0.693 177.393 176.600 0.166 0.000 1.031 19 K CA 0.013 56.368 56.287 0.113 0.000 1.037 19 K CB 0.556 33.091 32.500 0.059 0.000 0.824 19 K HN 0.188 nan 8.250 nan 0.000 0.516 20 S N 1.007 116.852 115.700 0.243 0.000 2.489 20 S HA 0.315 4.785 4.470 0.000 0.000 0.291 20 S C -0.722 173.936 174.600 0.096 0.000 1.151 20 S CA -0.664 57.611 58.200 0.125 0.000 1.082 20 S CB 0.768 64.044 63.200 0.127 0.000 1.019 20 S HN 0.231 nan 8.310 nan 0.000 0.492 21 N N 2.920 121.495 118.700 -0.207 0.000 2.321 21 N HA 0.549 5.289 4.740 0.000 0.000 0.299 21 N C -1.777 173.632 175.510 -0.168 0.000 1.048 21 N CA -0.507 52.307 53.050 -0.394 0.000 0.836 21 N CB 0.805 39.046 38.487 -0.409 0.000 1.269 21 N HN 0.413 nan 8.380 nan 0.000 0.486 22 F N 2.388 122.315 119.950 -0.039 0.000 2.507 22 F HA 0.408 4.934 4.527 -0.001 0.000 0.325 22 F C -0.287 175.255 175.800 -0.431 0.000 1.116 22 F CA -0.928 57.012 58.000 -0.100 0.000 0.930 22 F CB 1.511 40.477 39.000 -0.055 0.000 1.146 22 F HN 0.262 nan 8.300 nan 0.000 0.447 23 L N 4.055 124.764 121.223 -0.857 0.000 2.292 23 L HA 0.504 4.844 4.340 0.000 0.000 0.284 23 L C -1.105 175.389 176.870 -0.626 0.000 1.065 23 L CA -0.224 53.852 54.840 -1.272 0.000 0.806 23 L CB 0.612 41.444 42.059 -2.046 0.000 1.175 23 L HN 0.561 nan 8.230 nan 0.000 0.431 24 N N 3.243 121.559 118.700 -0.640 0.000 2.238 24 N HA 0.697 5.437 4.740 0.000 0.000 0.302 24 N C -1.441 173.765 175.510 -0.507 0.000 1.072 24 N CA -0.510 52.205 53.050 -0.559 0.000 0.792 24 N CB 1.688 39.553 38.487 -1.038 0.000 1.425 24 N HN 0.744 nan 8.380 nan 0.000 0.478 25 C N 0.405 119.605 119.300 -0.166 0.000 2.396 25 C HA 0.622 5.082 4.460 0.000 0.000 0.321 25 C C -1.178 173.936 174.990 0.206 0.000 1.233 25 C CA -1.127 57.894 59.018 0.005 0.000 1.440 25 C CB -0.629 27.167 27.740 0.093 0.000 2.110 25 C HN 0.737 nan 8.230 nan 0.000 0.473 26 Y N 3.688 124.065 120.300 0.127 0.000 2.342 26 Y HA 0.671 5.221 4.550 -0.001 0.000 0.338 26 Y C -0.715 175.304 175.900 0.198 0.000 0.965 26 Y CA -1.166 57.069 58.100 0.225 0.000 1.159 26 Y CB 1.344 40.016 38.460 0.353 0.000 1.157 26 Y HN 0.739 nan 8.280 nan 0.000 0.486 27 V N 6.505 126.413 119.914 -0.010 0.000 2.350 27 V HA 0.527 4.648 4.120 0.000 0.000 0.285 27 V C -0.586 175.461 176.094 -0.079 0.000 1.014 27 V CA -0.474 61.781 62.300 -0.076 0.000 0.831 27 V CB 0.973 32.746 31.823 -0.082 0.000 1.000 27 V HN 0.821 nan 8.190 nan 0.000 0.433 28 S N 2.376 117.966 115.700 -0.182 0.000 2.570 28 S HA 0.813 5.283 4.470 0.000 0.000 0.286 28 S C 0.623 175.071 174.600 -0.252 0.000 1.099 28 S CA -0.047 57.953 58.200 -0.335 0.000 0.913 28 S CB 1.932 64.873 63.200 -0.431 0.000 1.085 28 S HN 2.089 nan 8.310 nan 0.000 0.480 29 G N 0.822 109.168 108.800 -0.756 0.000 2.153 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 29 G C -0.242 174.548 174.900 -0.184 0.000 0.994 29 G CA 0.454 45.296 45.100 -0.431 0.000 0.698 29 G HN 1.539 nan 8.290 nan 0.000 0.521 30 F N -0.712 119.084 119.950 -0.256 0.000 2.399 30 F HA 0.889 5.420 4.527 0.007 0.000 0.328 30 F C 0.045 175.910 175.800 0.108 0.000 1.084 30 F CA -1.869 56.047 58.000 -0.140 0.000 1.053 30 F CB 1.178 39.958 39.000 -0.368 0.000 1.209 30 F HN 0.192 nan 8.300 nan 0.000 0.502 31 H N 2.067 121.278 119.070 0.235 0.000 2.974 31 H HA 0.457 5.013 4.556 0.001 0.000 0.366 31 H C -2.876 172.644 175.328 0.319 0.000 1.155 31 H CA -1.816 54.366 56.048 0.223 0.000 1.186 31 H CB 2.826 32.663 29.762 0.126 0.000 1.799 31 H HN 0.476 nan 8.280 nan 0.000 0.541 32 P HA 0.074 nan 4.420 nan 0.000 0.286 32 P C -0.024 177.187 177.300 -0.149 0.000 1.293 32 P CA -0.252 62.545 63.100 -0.506 0.000 0.770 32 P CB 0.969 32.450 31.700 -0.365 0.000 1.206 33 S N -1.763 113.654 115.700 -0.471 0.000 2.489 33 S HA -0.027 4.443 4.470 0.000 0.000 0.228 33 S C 0.082 174.625 174.600 -0.094 0.000 0.995 33 S CA 0.629 58.505 58.200 -0.540 0.000 0.934 33 S CB -0.838 61.504 63.200 -1.430 0.000 0.771 33 S HN 0.545 nan 8.310 nan 0.000 0.522 34 D N 1.069 121.391 120.400 -0.131 0.000 2.493 34 D HA 0.433 5.073 4.640 0.000 0.000 0.240 34 D C -0.322 175.962 176.300 -0.027 0.000 1.142 34 D CA 0.664 54.604 54.000 -0.100 0.000 0.872 34 D CB 0.495 41.203 40.800 -0.152 0.000 1.173 34 D HN 0.176 nan 8.370 nan 0.000 0.467 35 I N 0.292 120.829 120.570 -0.055 0.000 2.897 35 I HA 0.202 4.373 4.170 0.000 0.000 0.299 35 I C -1.783 174.259 176.117 -0.126 0.000 1.527 35 I CA -0.666 60.576 61.300 -0.097 0.000 0.979 35 I CB 1.967 39.815 38.000 -0.253 0.000 1.360 35 I HN 0.303 nan 8.210 nan 0.000 0.495 36 E N 4.777 124.889 120.200 -0.146 0.000 2.224 36 E HA 0.678 5.029 4.350 0.000 0.000 0.265 36 E C -2.077 174.411 176.600 -0.188 0.000 0.878 36 E CA -0.582 55.730 56.400 -0.147 0.000 0.759 36 E CB 2.231 31.870 29.700 -0.102 0.000 1.164 36 E HN 0.361 nan 8.360 nan 0.000 0.414 37 V N 4.524 124.283 119.914 -0.259 0.000 2.577 37 V HA 0.419 4.539 4.120 0.000 0.000 0.303 37 V C -0.841 175.070 176.094 -0.305 0.000 1.042 37 V CA -0.854 61.260 62.300 -0.310 0.000 0.872 37 V CB 1.952 33.503 31.823 -0.455 0.000 0.998 37 V HN 0.725 nan 8.190 nan 0.000 0.423 38 D N 3.501 123.859 120.400 -0.071 0.000 2.671 38 D HA 0.591 5.232 4.640 0.000 0.000 0.232 38 D C -0.777 175.639 176.300 0.193 0.000 1.114 38 D CA -0.376 53.691 54.000 0.113 0.000 0.858 38 D CB 3.007 43.845 40.800 0.064 0.000 1.544 38 D HN 0.297 nan 8.370 nan 0.000 0.471 39 L N 1.503 122.885 121.223 0.264 0.000 2.334 39 L HA 0.477 4.818 4.340 0.000 0.000 0.277 39 L C -0.210 176.725 176.870 0.108 0.000 1.075 39 L CA -0.589 54.335 54.840 0.139 0.000 0.804 39 L CB 0.896 42.977 42.059 0.038 0.000 1.174 39 L HN 0.111 nan 8.230 nan 0.000 0.438 40 L N 3.233 124.521 121.223 0.109 0.000 2.342 40 L HA 0.575 4.915 4.340 0.000 0.000 0.271 40 L C -0.421 176.488 176.870 0.065 0.000 1.008 40 L CA -0.741 54.144 54.840 0.075 0.000 0.818 40 L CB 2.031 44.121 42.059 0.053 0.000 1.296 40 L HN 0.508 nan 8.230 nan 0.000 0.427 41 K N 2.320 122.701 120.400 -0.032 0.000 2.450 41 K HA 0.321 4.642 4.320 0.000 0.000 0.257 41 K C -0.349 176.139 176.600 -0.186 0.000 0.953 41 K CA -0.454 55.677 56.287 -0.260 0.000 0.844 41 K CB 0.736 33.113 32.500 -0.205 0.000 1.103 41 K HN 0.703 nan 8.250 nan 0.000 0.429 42 N N 3.244 121.819 118.700 -0.208 0.000 2.716 42 N HA -0.269 4.472 4.740 0.000 0.000 0.250 42 N C 0.490 175.969 175.510 -0.052 0.000 1.033 42 N CA 0.720 53.707 53.050 -0.105 0.000 0.727 42 N CB -0.828 37.602 38.487 -0.096 0.000 0.950 42 N HN 1.075 nan 8.380 nan 0.000 0.541 43 G N -1.632 107.147 108.800 -0.034 0.000 2.199 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 43 G C -0.222 174.675 174.900 -0.005 0.000 0.982 43 G CA 0.458 45.553 45.100 -0.009 0.000 0.632 43 G HN 0.421 nan 8.290 nan 0.000 0.529 44 E N 0.750 120.943 120.200 -0.012 0.000 2.191 44 E HA 0.416 4.767 4.350 0.000 0.000 0.278 44 E C 0.569 177.176 176.600 0.012 0.000 0.972 44 E CA -0.803 55.596 56.400 -0.002 0.000 0.804 44 E CB 0.953 30.648 29.700 -0.008 0.000 1.110 44 E HN 0.401 nan 8.360 nan 0.000 0.394 45 R N 1.951 122.463 120.500 0.019 0.000 2.522 45 R HA 0.135 4.475 4.340 0.000 0.000 0.284 45 R C 0.278 176.599 176.300 0.036 0.000 1.032 45 R CA 0.159 56.279 56.100 0.034 0.000 1.049 45 R CB 0.145 30.463 30.300 0.030 0.000 0.956 45 R HN 0.392 nan 8.270 nan 0.000 0.422 46 I N 3.762 124.362 120.570 0.050 0.000 2.363 46 I HA -0.028 4.142 4.170 0.000 0.000 0.292 46 I C 1.257 177.393 176.117 0.031 0.000 1.075 46 I CA 0.218 61.542 61.300 0.039 0.000 1.333 46 I CB 0.971 38.994 38.000 0.039 0.000 1.415 46 I HN 0.645 nan 8.210 nan 0.000 0.502 47 E N 4.510 124.722 120.200 0.019 0.000 2.107 47 E HA -0.103 4.247 4.350 0.000 0.000 0.191 47 E C 0.780 177.382 176.600 0.002 0.000 0.982 47 E CA 0.744 57.155 56.400 0.018 0.000 0.809 47 E CB 0.213 29.919 29.700 0.010 0.000 0.756 47 E HN 0.408 nan 8.360 nan 0.000 0.459 48 K N 1.759 122.144 120.400 -0.024 0.000 2.266 48 K HA 0.239 4.559 4.320 0.000 0.000 0.274 48 K C -1.446 175.085 176.600 -0.115 0.000 1.090 48 K CA -0.143 56.109 56.287 -0.058 0.000 0.925 48 K CB 0.869 33.335 32.500 -0.056 0.000 1.225 48 K HN -0.178 nan 8.250 nan 0.000 0.458 49 V N 5.000 124.818 119.914 -0.160 0.000 2.349 49 V HA 0.135 4.255 4.120 0.000 0.000 0.284 49 V C 0.507 176.418 176.094 -0.306 0.000 1.014 49 V CA -0.667 61.436 62.300 -0.329 0.000 0.826 49 V CB 1.295 32.714 31.823 -0.674 0.000 1.009 49 V HN 0.791 nan 8.190 nan 0.000 0.431 50 E N 1.957 121.968 120.200 -0.316 0.000 2.358 50 E HA 0.027 4.378 4.350 0.000 0.000 0.195 50 E C 0.196 176.444 176.600 -0.587 0.000 1.010 50 E CA 0.717 56.881 56.400 -0.394 0.000 0.856 50 E CB 0.207 29.664 29.700 -0.404 0.000 0.795 50 E HN 0.648 nan 8.360 nan 0.000 0.504 51 H N -0.764 118.046 119.070 -0.434 0.000 2.689 51 H HA 0.337 4.893 4.556 -0.000 0.000 0.346 51 H C -0.895 174.201 175.328 -0.386 0.000 1.037 51 H CA -0.254 55.432 56.048 -0.604 0.000 1.234 51 H CB 1.868 30.695 29.762 -1.559 0.000 1.572 51 H HN -0.182 nan 8.280 nan 0.000 0.524 52 S N 3.533 119.260 115.700 0.044 0.000 2.461 52 S HA 0.164 4.635 4.470 0.000 0.000 0.216 52 S C -1.495 173.251 174.600 0.243 0.000 1.201 52 S CA -0.782 57.558 58.200 0.233 0.000 1.171 52 S CB -0.000 63.366 63.200 0.278 0.000 1.169 52 S HN 0.450 nan 8.310 nan 0.000 0.456 53 D N 3.102 123.686 120.400 0.306 0.000 2.280 53 D HA 0.443 5.083 4.640 0.000 0.000 0.236 53 D C -0.538 175.926 176.300 0.273 0.000 1.082 53 D CA -0.247 53.910 54.000 0.262 0.000 0.834 53 D CB 1.611 42.569 40.800 0.263 0.000 1.100 53 D HN 0.406 nan 8.370 nan 0.000 0.486 54 L N 2.029 123.397 121.223 0.242 0.000 2.329 54 L HA 0.601 4.941 4.340 0.000 0.000 0.279 54 L C -0.389 176.619 176.870 0.229 0.000 1.014 54 L CA -0.177 54.832 54.840 0.281 0.000 0.814 54 L CB 1.560 43.803 42.059 0.307 0.000 1.257 54 L HN 0.498 nan 8.230 nan 0.000 0.424 55 S N 2.775 118.611 115.700 0.226 0.000 2.651 55 S HA 0.823 5.293 4.470 0.000 0.000 0.279 55 S C -0.865 173.746 174.600 0.019 0.000 1.148 55 S CA -0.747 57.485 58.200 0.052 0.000 0.837 55 S CB 1.532 64.719 63.200 -0.023 0.000 1.138 55 S HN 0.564 nan 8.310 nan 0.000 0.478 56 F N -0.207 119.621 119.950 -0.205 0.000 2.588 56 F HA 0.894 5.420 4.527 -0.001 0.000 0.314 56 F C -0.067 175.639 175.800 -0.157 0.000 1.069 56 F CA -0.855 56.920 58.000 -0.374 0.000 0.931 56 F CB 1.288 39.724 39.000 -0.940 0.000 1.260 56 F HN 0.805 nan 8.300 nan 0.000 0.465 57 S N 0.245 116.038 115.700 0.155 0.000 2.707 57 S HA 0.532 5.002 4.470 0.000 0.000 0.276 57 S C -2.222 172.460 174.600 0.138 0.000 1.179 57 S CA -1.287 56.953 58.200 0.068 0.000 0.992 57 S CB 1.372 64.644 63.200 0.120 0.000 1.030 57 S HN 0.534 nan 8.310 nan 0.000 0.554 58 P HA -0.094 nan 4.420 nan 0.000 0.218 58 P C 0.674 178.012 177.300 0.064 0.000 1.148 58 P CA 1.367 64.512 63.100 0.074 0.000 0.822 58 P CB -0.188 31.529 31.700 0.028 0.000 0.784 59 D N -1.734 118.695 120.400 0.050 0.000 2.328 59 D HA 0.076 4.716 4.640 0.000 0.000 0.226 59 D C 1.333 177.624 176.300 -0.014 0.000 1.066 59 D CA 0.473 54.481 54.000 0.012 0.000 0.861 59 D CB -0.964 39.840 40.800 0.008 0.000 0.912 59 D HN 0.210 nan 8.370 nan 0.000 0.521 60 G N -0.336 108.474 108.800 0.017 0.000 2.179 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 60 G C 0.314 175.243 174.900 0.048 0.000 0.977 60 G CA 0.249 45.331 45.100 -0.031 0.000 0.641 60 G HN 0.434 nan 8.290 nan 0.000 0.533 61 S N -0.032 115.697 115.700 0.047 0.000 2.572 61 S HA 0.632 5.102 4.470 0.000 0.000 0.279 61 S C 0.029 174.494 174.600 -0.226 0.000 1.341 61 S CA 0.029 58.233 58.200 0.006 0.000 1.043 61 S CB 0.709 63.896 63.200 -0.021 0.000 0.887 61 S HN 0.303 nan 8.310 nan 0.000 0.516 62 F N 1.109 120.671 119.950 -0.646 0.000 2.470 62 F HA 0.512 5.040 4.527 0.002 0.000 0.329 62 F C -0.431 174.675 175.800 -1.156 0.000 1.072 62 F CA -0.678 56.863 58.000 -0.764 0.000 0.989 62 F CB 1.129 39.553 39.000 -0.960 0.000 1.193 62 F HN 0.457 nan 8.300 nan 0.000 0.481 63 Y N 3.319 123.579 120.300 -0.067 0.000 2.346 63 Y HA 0.481 5.032 4.550 0.001 0.000 0.332 63 Y C -0.836 175.211 175.900 0.244 0.000 0.985 63 Y CA -0.819 57.323 58.100 0.071 0.000 1.112 63 Y CB 1.687 40.217 38.460 0.117 0.000 1.170 63 Y HN 0.297 nan 8.280 nan 0.000 0.447 64 L N 5.830 127.294 121.223 0.402 0.000 2.376 64 L HA 0.558 4.898 4.340 0.000 0.000 0.275 64 L C -1.911 175.244 176.870 0.476 0.000 0.987 64 L CA -0.983 54.108 54.840 0.418 0.000 0.828 64 L CB 1.654 43.951 42.059 0.397 0.000 1.249 64 L HN 0.657 nan 8.230 nan 0.000 0.409 65 L N 6.142 127.654 121.223 0.482 0.000 2.305 65 L HA 0.465 4.805 4.340 0.000 0.000 0.284 65 L C -1.612 175.576 176.870 0.530 0.000 1.013 65 L CA -0.208 54.921 54.840 0.481 0.000 0.819 65 L CB 1.450 43.702 42.059 0.322 0.000 1.227 65 L HN 0.514 nan 8.230 nan 0.000 0.417 66 Y N 6.543 127.025 120.300 0.302 0.000 2.326 66 Y HA 0.620 5.166 4.550 -0.007 0.000 0.329 66 Y C -1.531 174.499 175.900 0.218 0.000 0.973 66 Y CA -0.881 57.346 58.100 0.211 0.000 1.162 66 Y CB 1.013 39.537 38.460 0.106 0.000 1.147 66 Y HN 0.613 nan 8.280 nan 0.000 0.456 67 Y N 1.953 122.143 120.300 -0.183 0.000 2.592 67 Y HA 0.799 5.349 4.550 -0.001 0.000 0.334 67 Y C -1.221 174.641 175.900 -0.064 0.000 1.136 67 Y CA -1.006 56.988 58.100 -0.177 0.000 1.042 67 Y CB 2.008 40.401 38.460 -0.111 0.000 1.325 67 Y HN 0.546 nan 8.280 nan 0.000 0.457 68 T N 1.067 115.633 114.554 0.020 0.000 2.830 68 T HA 0.310 4.661 4.350 0.000 0.000 0.322 68 T C -1.638 172.965 174.700 -0.161 0.000 1.501 68 T CA -0.759 61.327 62.100 -0.023 0.000 1.036 68 T CB 1.548 70.284 68.868 -0.221 0.000 1.379 68 T HN 0.785 nan 8.240 nan 0.000 0.493 69 E N 1.683 121.667 120.200 -0.360 0.000 2.392 69 E HA 0.520 4.870 4.350 0.000 0.000 0.264 69 E C -0.420 176.087 176.600 -0.155 0.000 1.024 69 E CA 0.149 56.212 56.400 -0.562 0.000 0.903 69 E CB 0.298 29.667 29.700 -0.552 0.000 0.963 69 E HN 0.430 nan 8.360 nan 0.000 0.432 70 F N -1.703 117.999 119.950 -0.414 0.000 2.745 70 F HA 0.627 5.154 4.527 -0.001 0.000 0.316 70 F C -1.030 174.625 175.800 -0.241 0.000 1.155 70 F CA -1.497 56.320 58.000 -0.305 0.000 0.937 70 F CB 0.896 39.652 39.000 -0.407 0.000 1.361 70 F HN 0.233 nan 8.300 nan 0.000 0.472 71 T N 0.698 115.020 114.554 -0.386 0.000 3.226 71 T HA 0.512 4.862 4.350 0.000 0.000 0.378 71 T C -2.967 171.499 174.700 -0.390 0.000 1.380 71 T CA -1.309 60.550 62.100 -0.401 0.000 1.396 71 T CB 0.280 69.054 68.868 -0.157 0.000 1.044 71 T HN 0.634 nan 8.240 nan 0.000 0.586 72 P HA 0.312 nan 4.420 nan 0.000 0.271 72 P C 0.030 177.330 177.300 0.000 0.000 1.216 72 P CA 0.141 63.098 63.100 -0.239 0.000 0.776 72 P CB 0.996 32.545 31.700 -0.251 0.000 0.881 73 T N -1.732 112.904 114.554 0.136 0.000 2.924 73 T HA 0.315 4.665 4.350 0.000 0.000 0.291 73 T C 0.929 175.706 174.700 0.128 0.000 1.045 73 T CA -0.637 61.520 62.100 0.096 0.000 1.015 73 T CB 1.556 70.464 68.868 0.067 0.000 1.103 73 T HN 0.122 nan 8.240 nan 0.000 0.496 74 E N 0.273 120.520 120.200 0.079 0.000 2.331 74 E HA -0.085 4.265 4.350 0.000 0.000 0.199 74 E C 1.921 178.559 176.600 0.062 0.000 1.008 74 E CA 1.253 57.692 56.400 0.065 0.000 0.843 74 E CB -0.129 29.592 29.700 0.035 0.000 0.761 74 E HN 0.816 nan 8.360 nan 0.000 0.507 75 K N 0.005 120.441 120.400 0.060 0.000 2.361 75 K HA 0.026 4.346 4.320 0.000 0.000 0.196 75 K C -0.223 176.403 176.600 0.043 0.000 1.039 75 K CA 0.452 56.764 56.287 0.041 0.000 1.001 75 K CB 0.408 32.923 32.500 0.026 0.000 0.795 75 K HN -0.108 nan 8.250 nan 0.000 0.495 76 D N 2.408 122.855 120.400 0.079 0.000 2.225 76 D HA 0.083 4.723 4.640 0.000 0.000 0.248 76 D C -1.091 175.252 176.300 0.072 0.000 1.096 76 D CA -0.031 53.980 54.000 0.018 0.000 0.863 76 D CB 1.677 42.483 40.800 0.011 0.000 1.156 76 D HN 0.256 nan 8.370 nan 0.000 0.450 77 E N 2.249 122.427 120.200 -0.036 0.000 2.134 77 E HA 0.236 4.586 4.350 0.000 0.000 0.278 77 E C -1.104 175.486 176.600 -0.017 0.000 0.959 77 E CA -0.555 55.891 56.400 0.076 0.000 0.783 77 E CB 0.694 30.425 29.700 0.053 0.000 1.095 77 E HN 0.299 nan 8.360 nan 0.000 0.399 78 Y N 1.834 122.328 120.300 0.323 0.000 2.496 78 Y HA 0.728 5.282 4.550 0.006 0.000 0.331 78 Y C 0.426 176.460 175.900 0.224 0.000 1.140 78 Y CA -0.365 57.887 58.100 0.253 0.000 1.166 78 Y CB 2.146 40.756 38.460 0.249 0.000 1.249 78 Y HN 0.637 nan 8.280 nan 0.000 0.479 82 V N 4.313 124.197 119.914 -0.050 0.000 2.540 82 V HA 0.541 4.661 4.120 0.000 0.000 0.302 82 V C -0.534 175.515 176.094 -0.074 0.000 1.035 82 V CA -0.925 61.318 62.300 -0.095 0.000 0.873 82 V CB 2.056 33.798 31.823 -0.134 0.000 0.992 82 V HN 0.669 nan 8.190 nan 0.000 0.428 83 N N 2.404 121.056 118.700 -0.081 0.000 2.321 83 N HA 0.635 5.375 4.740 0.000 0.000 0.299 83 N C -1.167 174.327 175.510 -0.027 0.000 1.048 83 N CA -0.434 52.585 53.050 -0.051 0.000 0.836 83 N CB 2.296 40.749 38.487 -0.056 0.000 1.269 83 N HN 0.943 nan 8.380 nan 0.000 0.486 84 H N -1.111 117.879 119.070 -0.134 0.000 3.042 84 H HA 0.158 4.713 4.556 -0.002 0.000 0.346 84 H C 0.742 176.016 175.328 -0.089 0.000 1.294 84 H CA -0.725 55.237 56.048 -0.143 0.000 1.141 84 H CB 0.794 30.439 29.762 -0.196 0.000 1.872 84 H HN 0.136 nan 8.280 nan 0.000 0.541 85 V N 0.453 120.015 119.914 -0.586 0.000 2.720 85 V HA -0.136 3.984 4.120 0.000 0.000 0.256 85 V C 1.591 177.614 176.094 -0.119 0.000 1.082 85 V CA 2.163 64.280 62.300 -0.306 0.000 1.101 85 V CB -1.383 30.252 31.823 -0.313 0.000 0.693 85 V HN 0.877 nan 8.190 nan 0.000 0.479 86 T N -1.703 112.872 114.554 0.035 0.000 3.118 86 T HA 0.266 4.616 4.350 0.000 0.000 0.260 86 T C 0.524 175.271 174.700 0.078 0.000 1.139 86 T CA 0.281 62.459 62.100 0.130 0.000 1.085 86 T CB -0.519 68.501 68.868 0.255 0.000 0.934 86 T HN 0.468 nan 8.240 nan 0.000 0.518 87 L N 2.417 123.674 121.223 0.057 0.000 2.298 87 L HA 0.411 4.751 4.340 0.000 0.000 0.284 87 L C 1.348 178.220 176.870 0.003 0.000 1.013 87 L CA -0.704 54.152 54.840 0.027 0.000 0.824 87 L CB 1.818 43.891 42.059 0.023 0.000 1.221 87 L HN 0.161 nan 8.230 nan 0.000 0.418 88 S N 1.453 117.154 115.700 0.001 0.000 2.489 88 S HA -0.040 4.431 4.470 0.000 0.000 0.228 88 S C 0.467 175.062 174.600 -0.008 0.000 0.995 88 S CA 0.066 58.263 58.200 -0.006 0.000 0.934 88 S CB -0.117 63.081 63.200 -0.004 0.000 0.771 88 S HN 0.735 nan 8.310 nan 0.000 0.522 89 Q N -0.068 119.729 119.800 -0.006 0.000 2.456 89 Q HA 0.661 5.001 4.340 0.000 0.000 0.283 89 Q C -3.428 172.567 176.000 -0.008 0.000 1.084 89 Q CA -2.786 53.013 55.803 -0.007 0.000 0.801 89 Q CB 0.705 29.440 28.738 -0.004 0.000 1.434 89 Q HN -0.053 nan 8.270 nan 0.000 0.419 90 P HA 0.002 nan 4.420 nan 0.000 0.265 90 P C -1.226 176.069 177.300 -0.008 0.000 1.193 90 P CA 0.045 63.137 63.100 -0.014 0.000 0.765 90 P CB 0.443 32.135 31.700 -0.013 0.000 0.823 91 K N 3.644 124.037 120.400 -0.013 0.000 2.211 91 K HA 0.422 4.742 4.320 0.000 0.000 0.275 91 K C -0.731 175.870 176.600 0.001 0.000 1.024 91 K CA -0.383 55.900 56.287 -0.007 0.000 0.887 91 K CB 0.218 32.708 32.500 -0.016 0.000 1.084 91 K HN 0.402 nan 8.250 nan 0.000 0.463 92 I N 4.987 125.566 120.570 0.016 0.000 2.362 92 I HA 0.237 4.407 4.170 0.000 0.000 0.289 92 I C -0.890 175.255 176.117 0.046 0.000 0.994 92 I CA -1.159 60.160 61.300 0.031 0.000 1.158 92 I CB 1.923 39.943 38.000 0.032 0.000 1.315 92 I HN 0.284 nan 8.210 nan 0.000 0.451 93 V N 6.867 126.820 119.914 0.064 0.000 2.378 93 V HA 0.308 4.428 4.120 0.000 0.000 0.288 93 V C 0.050 176.220 176.094 0.127 0.000 1.016 93 V CA -0.909 61.444 62.300 0.087 0.000 0.840 93 V CB 1.537 33.413 31.823 0.090 0.000 0.994 93 V HN 0.637 nan 8.190 nan 0.000 0.431 94 K N 3.354 123.833 120.400 0.131 0.000 2.218 94 K HA 0.220 4.540 4.320 0.000 0.000 0.276 94 K C -0.541 176.209 176.600 0.251 0.000 1.022 94 K CA -0.469 55.923 56.287 0.176 0.000 0.946 94 K CB 1.216 33.790 32.500 0.124 0.000 1.000 94 K HN 0.668 nan 8.250 nan 0.000 0.468 95 W N 4.332 125.706 121.300 0.122 0.000 2.303 95 W HA 0.007 4.664 4.660 -0.005 0.000 0.318 95 W C -0.222 176.378 176.519 0.135 0.000 1.362 95 W CA -0.257 57.167 57.345 0.133 0.000 1.234 95 W CB 0.351 29.907 29.460 0.160 0.000 1.248 95 W HN 0.458 nan 8.180 nan 0.000 0.546 96 D N 6.029 126.252 120.400 -0.296 0.000 2.316 96 D HA 0.048 4.688 4.640 0.000 0.000 0.245 96 D C 1.540 177.226 176.300 -1.024 0.000 1.171 96 D CA -0.301 53.429 54.000 -0.450 0.000 0.856 96 D CB 0.869 41.571 40.800 -0.163 0.000 1.090 96 D HN 0.682 nan 8.370 nan 0.000 0.476 97 R N 2.609 122.444 120.500 -1.110 0.000 2.328 97 R HA -0.069 4.271 4.340 0.000 0.000 0.207 97 R C -0.023 176.001 176.300 -0.459 0.000 1.056 97 R CA 0.690 55.989 56.100 -1.334 0.000 1.016 97 R CB 0.104 29.907 30.300 -0.828 0.000 0.872 97 R HN 0.192 nan 8.270 nan 0.000 0.471 98 D N 0.503 120.739 120.400 -0.274 0.000 2.355 98 D HA 0.088 4.729 4.640 0.000 0.000 0.218 98 D C 0.688 177.007 176.300 0.032 0.000 1.004 98 D CA 0.806 54.763 54.000 -0.072 0.000 0.880 98 D CB 0.206 40.973 40.800 -0.055 0.000 0.911 98 D HN 0.342 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.635 119.600 0.058 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.441 55.300 0.236 0.000 0.988 99 M CB 0.000 32.727 32.600 0.212 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411