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 4hoh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACDYTcGSNC YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF DATA SEQUENCE VEcT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 C N 2.702 121.994 119.300 -0.013 0.000 2.896 2 C HA 0.338 4.798 4.460 0.000 0.000 0.499 2 C C 0.880 175.845 174.990 -0.042 0.000 1.022 2 C CA 0.116 59.125 59.018 -0.014 0.000 1.127 2 C CB -2.344 25.380 27.740 -0.026 0.000 1.452 2 C HN 0.477 nan 8.230 nan 0.000 0.580 3 D N 0.993 121.367 120.400 -0.043 0.000 2.144 3 D HA -0.034 4.606 4.640 0.000 0.000 0.200 3 D C -0.193 175.846 176.300 -0.435 0.000 0.978 3 D CA 1.566 55.431 54.000 -0.224 0.000 0.833 3 D CB 0.149 40.832 40.800 -0.195 0.000 0.961 3 D HN 0.613 nan 8.370 nan 0.000 0.470 4 Y N -0.338 120.003 120.300 0.069 0.000 2.361 4 Y HA 0.302 4.852 4.550 -0.000 0.000 0.337 4 Y C -0.177 175.780 175.900 0.095 0.000 0.965 4 Y CA -0.709 57.444 58.100 0.088 0.000 1.091 4 Y CB 2.210 40.744 38.460 0.123 0.000 1.182 4 Y HN -0.414 nan 8.280 nan 0.000 0.450 5 T N 3.098 117.762 114.554 0.183 0.000 2.788 5 T HA 0.330 4.680 4.350 0.000 0.000 0.296 5 T C -0.831 173.943 174.700 0.123 0.000 1.009 5 T CA -0.420 61.738 62.100 0.097 0.000 0.949 5 T CB -0.141 68.749 68.868 0.037 0.000 0.946 5 T HN 0.635 nan 8.240 nan 0.000 0.453 6 c N 4.193 122.871 118.600 0.130 0.000 2.206 6 c HA 0.751 5.321 4.570 0.000 0.000 0.324 6 c C 1.688 175.826 174.090 0.080 0.000 1.120 6 c CA -0.184 56.230 56.329 0.142 0.000 1.546 6 c CB -0.971 41.691 42.510 0.253 0.000 2.023 6 c HN 1.263 nan 8.230 nan 0.000 0.448 7 G N 4.042 112.881 108.800 0.065 0.000 2.574 7 G HA2 -0.330 3.630 3.960 0.000 0.000 0.301 7 G HA3 -0.330 3.630 3.960 0.000 0.000 0.301 7 G C 1.079 175.989 174.900 0.016 0.000 1.166 7 G CA 0.843 45.969 45.100 0.044 0.000 0.971 7 G HN 1.256 nan 8.290 nan 0.000 0.542 8 S N 0.688 116.388 115.700 -0.001 0.000 2.540 8 S HA 0.316 4.786 4.470 0.000 0.000 0.218 8 S C 0.474 175.032 174.600 -0.070 0.000 0.977 8 S CA 0.485 58.670 58.200 -0.025 0.000 0.918 8 S CB 0.207 63.396 63.200 -0.018 0.000 0.806 8 S HN 0.599 nan 8.310 nan 0.000 0.496 9 N N 1.787 120.426 118.700 -0.101 0.000 2.455 9 N HA 0.322 5.062 4.740 0.000 0.000 0.280 9 N C -1.162 174.121 175.510 -0.379 0.000 1.055 9 N CA -0.325 52.564 53.050 -0.267 0.000 0.961 9 N CB 1.416 39.720 38.487 -0.304 0.000 1.121 9 N HN 0.339 nan 8.380 nan 0.000 0.476 10 C N 4.435 123.474 119.300 -0.435 0.000 2.303 10 C HA 0.592 5.052 4.460 0.000 0.000 0.326 10 C C -1.137 173.596 174.990 -0.428 0.000 1.285 10 C CA -0.554 58.279 59.018 -0.307 0.000 1.675 10 C CB -1.451 26.201 27.740 -0.147 0.000 2.289 10 C HN 0.588 nan 8.230 nan 0.000 0.512 11 Y N 3.704 124.054 120.300 0.084 0.000 2.409 11 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 11 Y C 0.739 176.721 175.900 0.138 0.000 0.973 11 Y CA -0.404 57.758 58.100 0.102 0.000 1.064 11 Y CB 1.861 40.386 38.460 0.108 0.000 1.207 11 Y HN 0.780 nan 8.280 nan 0.000 0.452 12 S N -0.215 115.647 115.700 0.270 0.000 2.693 12 S HA 0.295 4.765 4.470 0.000 0.000 0.276 12 S C 0.859 175.592 174.600 0.222 0.000 1.192 12 S CA -0.402 57.908 58.200 0.183 0.000 0.994 12 S CB 1.456 64.722 63.200 0.109 0.000 1.012 12 S HN 0.609 nan 8.310 nan 0.000 0.550 13 S N 1.123 116.926 115.700 0.171 0.000 2.399 13 S HA -0.085 4.385 4.470 0.000 0.000 0.231 13 S C 2.056 176.717 174.600 0.101 0.000 1.022 13 S CA 1.467 59.771 58.200 0.173 0.000 0.983 13 S CB -0.656 62.610 63.200 0.110 0.000 0.803 13 S HN 0.724 nan 8.310 nan 0.000 0.480 14 S N 1.634 117.381 115.700 0.079 0.000 2.368 14 S HA -0.109 4.361 4.470 0.000 0.000 0.224 14 S C 1.541 176.172 174.600 0.053 0.000 1.029 14 S CA 1.109 59.340 58.200 0.052 0.000 0.988 14 S CB -0.427 62.801 63.200 0.047 0.000 0.838 14 S HN 0.482 nan 8.310 nan 0.000 0.462 15 D N 1.255 121.706 120.400 0.086 0.000 2.097 15 D HA -0.071 4.569 4.640 0.000 0.000 0.195 15 D C 2.099 178.402 176.300 0.005 0.000 0.989 15 D CA 0.895 54.946 54.000 0.085 0.000 0.827 15 D CB -0.605 40.314 40.800 0.198 0.000 0.966 15 D HN 0.200 nan 8.370 nan 0.000 0.456 16 V N 0.667 120.568 119.914 -0.022 0.000 2.343 16 V HA -0.212 3.908 4.120 0.000 0.000 0.247 16 V C 2.616 178.663 176.094 -0.078 0.000 1.051 16 V CA 1.795 64.020 62.300 -0.125 0.000 1.036 16 V CB -0.541 31.164 31.823 -0.197 0.000 0.654 16 V HN 0.177 nan 8.190 nan 0.000 0.451 17 S N -0.593 115.085 115.700 -0.037 0.000 2.368 17 S HA -0.211 4.260 4.470 0.000 0.000 0.225 17 S C 2.088 176.659 174.600 -0.049 0.000 1.030 17 S CA 2.272 60.443 58.200 -0.047 0.000 0.999 17 S CB -0.336 62.849 63.200 -0.025 0.000 0.844 17 S HN 0.719 nan 8.310 nan 0.000 0.459 18 T N 1.827 116.372 114.554 -0.016 0.000 2.777 18 T HA 0.064 4.414 4.350 0.000 0.000 0.266 18 T C 2.066 176.779 174.700 0.022 0.000 1.040 18 T CA 1.222 63.322 62.100 0.001 0.000 1.141 18 T CB -0.606 68.279 68.868 0.028 0.000 0.868 18 T HN 0.492 nan 8.240 nan 0.000 0.444 19 A N 1.274 124.125 122.820 0.051 0.000 1.873 19 A HA -0.153 4.167 4.320 0.000 0.000 0.215 19 A C 2.294 179.940 177.584 0.103 0.000 1.186 19 A CA 1.787 53.934 52.037 0.184 0.000 0.616 19 A CB -0.773 18.310 19.000 0.138 0.000 0.823 19 A HN 0.542 nan 8.150 nan 0.000 0.442 20 Q N -0.483 119.296 119.800 -0.035 0.000 2.096 20 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 20 Q C 2.190 177.952 176.000 -0.398 0.000 0.982 20 Q CA 1.709 57.385 55.803 -0.211 0.000 0.850 20 Q CB -0.352 28.276 28.738 -0.183 0.000 0.901 20 Q HN 0.599 nan 8.270 nan 0.000 0.422 21 A N 0.672 123.342 122.820 -0.250 0.000 1.902 21 A HA -0.133 4.187 4.320 0.000 0.000 0.217 21 A C 2.249 179.681 177.584 -0.254 0.000 1.181 21 A CA 1.743 53.646 52.037 -0.224 0.000 0.623 21 A CB -0.895 18.025 19.000 -0.133 0.000 0.818 21 A HN 0.567 nan 8.150 nan 0.000 0.443 22 A N -0.594 122.075 122.820 -0.251 0.000 1.898 22 A HA 0.175 4.495 4.320 0.000 0.000 0.216 22 A C 2.409 179.561 177.584 -0.720 0.000 1.181 22 A CA 1.825 53.688 52.037 -0.290 0.000 0.620 22 A CB -1.326 17.661 19.000 -0.022 0.000 0.819 22 A HN 0.705 nan 8.150 nan 0.000 0.442 23 G N -1.988 106.060 108.800 -1.253 0.000 2.408 23 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 23 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 23 G C 1.553 175.986 174.900 -0.779 0.000 1.150 23 G CA 1.197 45.301 45.100 -1.661 0.000 0.776 23 G HN 0.548 nan 8.290 nan 0.000 0.542 24 Y N 1.401 121.108 120.300 -0.988 0.000 2.242 24 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 24 Y C 2.731 178.415 175.900 -0.361 0.000 1.137 24 Y CA 1.936 59.583 58.100 -0.757 0.000 1.181 24 Y CB -0.025 37.953 38.460 -0.803 0.000 0.989 24 Y HN 0.149 nan 8.280 nan 0.000 0.527 25 K N 0.642 120.852 120.400 -0.316 0.000 2.057 25 K HA -0.143 4.177 4.320 0.000 0.000 0.207 25 K C 1.963 178.393 176.600 -0.283 0.000 1.049 25 K CA 1.857 57.992 56.287 -0.253 0.000 0.931 25 K CB -0.751 31.645 32.500 -0.173 0.000 0.714 25 K HN 0.463 nan 8.250 nan 0.000 0.440 26 L N -0.392 120.651 121.223 -0.299 0.000 2.056 26 L HA -0.183 4.157 4.340 0.000 0.000 0.207 26 L C 2.506 179.261 176.870 -0.191 0.000 1.078 26 L CA 1.736 56.452 54.840 -0.206 0.000 0.749 26 L CB -0.636 41.312 42.059 -0.185 0.000 0.901 26 L HN 0.415 nan 8.230 nan 0.000 0.433 27 H N 0.250 119.126 119.070 -0.322 0.000 2.353 27 H HA -0.233 4.323 4.556 -0.000 0.000 0.300 27 H C 2.176 177.273 175.328 -0.386 0.000 1.090 27 H CA 2.124 57.967 56.048 -0.343 0.000 1.327 27 H CB 0.058 29.559 29.762 -0.436 0.000 1.383 27 H HN 0.285 nan 8.280 nan 0.000 0.508 28 E N -0.478 119.330 120.200 -0.653 0.000 2.118 28 E HA -0.175 4.175 4.350 0.000 0.000 0.195 28 E C 1.077 177.450 176.600 -0.378 0.000 0.992 28 E CA 1.467 57.516 56.400 -0.586 0.000 0.804 28 E CB 0.049 29.447 29.700 -0.503 0.000 0.741 28 E HN 0.598 nan 8.360 nan 0.000 0.458 29 D N -1.231 118.998 120.400 -0.285 0.000 2.347 29 D HA 0.040 4.680 4.640 0.000 0.000 0.213 29 D C 1.012 177.213 176.300 -0.165 0.000 0.985 29 D CA 0.989 54.878 54.000 -0.184 0.000 0.879 29 D CB 0.445 41.167 40.800 -0.130 0.000 0.919 29 D HN 0.363 nan 8.370 nan 0.000 0.526 30 G N 1.157 109.830 108.800 -0.212 0.000 2.160 30 G HA2 -0.276 3.685 3.960 0.000 0.000 0.244 30 G HA3 -0.276 3.685 3.960 0.000 0.000 0.244 30 G C -0.074 174.790 174.900 -0.059 0.000 1.022 30 G CA -0.044 44.968 45.100 -0.147 0.000 0.741 30 G HN 0.356 nan 8.290 nan 0.000 0.508 31 E N -0.065 120.109 120.200 -0.044 0.000 2.221 31 E HA 0.720 5.070 4.350 0.000 0.000 0.268 31 E C 0.288 176.939 176.600 0.084 0.000 0.933 31 E CA -0.172 56.238 56.400 0.016 0.000 0.809 31 E CB 1.735 31.439 29.700 0.006 0.000 1.190 31 E HN 0.431 nan 8.360 nan 0.000 0.406 32 T N -2.120 112.512 114.554 0.129 0.000 2.896 32 T HA 0.698 5.048 4.350 0.000 0.000 0.297 32 T C -0.521 174.318 174.700 0.232 0.000 1.108 32 T CA -0.879 61.356 62.100 0.224 0.000 1.004 32 T CB 1.296 70.287 68.868 0.205 0.000 1.159 32 T HN 0.347 nan 8.240 nan 0.000 0.499 33 V N -2.263 117.856 119.914 0.341 0.000 3.078 33 V HA 1.011 5.131 4.120 0.000 0.000 0.311 33 V C 0.369 176.673 176.094 0.349 0.000 1.138 33 V CA -0.100 62.365 62.300 0.275 0.000 1.007 33 V CB 0.777 32.736 31.823 0.226 0.000 1.045 33 V HN 2.275 nan 8.190 nan 0.000 0.432 34 G N 2.036 110.976 108.800 0.234 0.000 2.746 34 G HA2 0.030 3.990 3.960 0.000 0.000 0.685 34 G HA3 0.030 3.990 3.960 0.000 0.000 0.685 34 G C 0.604 175.624 174.900 0.200 0.000 1.350 34 G CA 0.419 45.697 45.100 0.297 0.000 0.837 34 G HN 2.418 nan 8.290 nan 0.000 0.564 35 S N -0.565 115.239 115.700 0.174 0.000 2.447 35 S HA -0.059 4.412 4.470 0.000 0.000 0.233 35 S C 1.432 176.057 174.600 0.042 0.000 1.006 35 S CA 1.605 59.863 58.200 0.097 0.000 0.957 35 S CB -0.037 63.216 63.200 0.088 0.000 0.773 35 S HN 0.659 nan 8.310 nan 0.000 0.507 36 N N 1.084 119.792 118.700 0.013 0.000 2.268 36 N HA 0.178 4.918 4.740 0.000 0.000 0.204 36 N C -0.690 174.636 175.510 -0.308 0.000 1.124 36 N CA 0.368 53.298 53.050 -0.199 0.000 0.838 36 N CB 0.378 38.681 38.487 -0.306 0.000 0.994 36 N HN 0.303 nan 8.380 nan 0.000 0.489 37 S N 1.050 116.704 115.700 -0.077 0.000 3.527 37 S HA -0.207 4.263 4.470 0.000 0.000 0.409 37 S C -0.612 174.065 174.600 0.129 0.000 0.900 37 S CA 0.417 58.647 58.200 0.051 0.000 1.320 37 S CB -1.639 61.583 63.200 0.035 0.000 0.915 37 S HN 0.327 nan 8.310 nan 0.000 0.575 38 Y N 1.660 122.208 120.300 0.413 0.000 2.320 38 Y HA 0.486 5.036 4.550 0.000 0.000 0.324 38 Y C -1.530 174.740 175.900 0.616 0.000 1.190 38 Y CA -2.099 56.290 58.100 0.482 0.000 1.215 38 Y CB 0.640 39.302 38.460 0.337 0.000 1.221 38 Y HN 0.158 nan 8.280 nan 0.000 0.486 39 P HA 0.184 nan 4.420 nan 0.000 0.282 39 P C -1.302 176.260 177.300 0.438 0.000 1.249 39 P CA -0.138 63.339 63.100 0.629 0.000 0.806 39 P CB 1.331 33.331 31.700 0.499 0.000 0.984 40 H N -1.063 118.232 119.070 0.376 0.000 2.894 40 H HA 0.509 5.065 4.556 0.000 0.000 0.368 40 H C -0.377 175.107 175.328 0.259 0.000 1.181 40 H CA -1.223 54.989 56.048 0.274 0.000 1.146 40 H CB 0.864 30.694 29.762 0.113 0.000 1.839 40 H HN 0.108 nan 8.280 nan 0.000 0.557 41 K N 0.873 121.484 120.400 0.353 0.000 2.489 41 K HA -0.017 4.303 4.320 0.000 0.000 0.278 41 K C -1.188 175.476 176.600 0.106 0.000 1.000 41 K CA 0.177 56.478 56.287 0.023 0.000 1.012 41 K CB 0.233 32.703 32.500 -0.050 0.000 0.903 41 K HN 0.589 nan 8.250 nan 0.000 0.485 42 Y N 3.611 123.802 120.300 -0.181 0.000 2.356 42 Y HA 0.158 4.708 4.550 0.000 0.000 0.334 42 Y C 0.469 176.293 175.900 -0.126 0.000 0.958 42 Y CA -0.642 57.380 58.100 -0.130 0.000 1.196 42 Y CB 0.525 38.880 38.460 -0.175 0.000 1.137 42 Y HN 0.564 nan 8.280 nan 0.000 0.485 43 N N 3.868 122.155 118.700 -0.688 0.000 2.515 43 N HA -0.119 4.621 4.740 0.000 0.000 0.185 43 N C -0.013 175.129 175.510 -0.614 0.000 1.109 43 N CA 0.685 53.356 53.050 -0.632 0.000 0.903 43 N CB -0.184 37.831 38.487 -0.787 0.000 0.969 43 N HN 0.753 nan 8.380 nan 0.000 0.450 44 N N -0.093 118.007 118.700 -0.999 0.000 2.780 44 N HA -0.205 4.535 4.740 0.000 0.000 0.247 44 N C -0.135 175.194 175.510 -0.302 0.000 1.076 44 N CA 0.139 52.880 53.050 -0.514 0.000 0.688 44 N CB -1.607 36.891 38.487 0.018 0.000 0.957 44 N HN 0.183 nan 8.380 nan 0.000 0.551 45 Y N -0.040 120.093 120.300 -0.278 0.000 2.333 45 Y HA -0.049 4.502 4.550 0.000 0.000 0.290 45 Y C 2.007 177.800 175.900 -0.177 0.000 1.144 45 Y CA 1.222 59.227 58.100 -0.158 0.000 1.228 45 Y CB -0.077 38.328 38.460 -0.091 0.000 0.985 45 Y HN 0.298 nan 8.280 nan 0.000 0.542 46 E N -0.657 119.472 120.200 -0.118 0.000 2.347 46 E HA 0.088 4.439 4.350 0.000 0.000 0.196 46 E C 1.740 178.024 176.600 -0.527 0.000 1.008 46 E CA 0.786 56.953 56.400 -0.387 0.000 0.852 46 E CB -0.406 28.819 29.700 -0.791 0.000 0.783 46 E HN 0.381 nan 8.360 nan 0.000 0.505 47 G N 0.635 109.205 108.800 -0.384 0.000 2.272 47 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 47 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 47 G C -0.314 174.372 174.900 -0.357 0.000 1.067 47 G CA -0.185 44.746 45.100 -0.282 0.000 0.902 47 G HN 0.115 nan 8.290 nan 0.000 0.500 48 F N 1.028 120.763 119.950 -0.358 0.000 2.506 48 F HA 0.290 4.817 4.527 0.000 0.000 0.351 48 F C 1.270 176.680 175.800 -0.651 0.000 1.136 48 F CA -0.705 56.931 58.000 -0.606 0.000 1.298 48 F CB 0.668 38.993 39.000 -1.125 0.000 1.145 48 F HN 0.308 nan 8.300 nan 0.000 0.593 49 D N 2.702 122.984 120.400 -0.196 0.000 2.558 49 D HA 0.058 4.698 4.640 0.000 0.000 0.221 49 D C -0.593 175.680 176.300 -0.046 0.000 1.143 49 D CA -0.194 53.748 54.000 -0.097 0.000 1.010 49 D CB -0.728 40.066 40.800 -0.011 0.000 1.068 49 D HN -0.023 nan 8.370 nan 0.000 0.511 50 F N 0.593 120.572 119.950 0.048 0.000 2.429 50 F HA 0.117 4.644 4.527 0.000 0.000 0.348 50 F C 1.893 177.728 175.800 0.060 0.000 1.109 50 F CA -1.048 56.949 58.000 -0.004 0.000 1.232 50 F CB 1.416 40.332 39.000 -0.139 0.000 1.157 50 F HN 0.112 nan 8.300 nan 0.000 0.564 51 S N 0.476 116.332 115.700 0.260 0.000 2.562 51 S HA 0.093 4.563 4.470 0.000 0.000 0.221 51 S C 0.306 175.001 174.600 0.158 0.000 0.975 51 S CA 0.014 58.313 58.200 0.165 0.000 0.918 51 S CB -0.206 63.061 63.200 0.112 0.000 0.772 51 S HN 0.409 nan 8.310 nan 0.000 0.531 52 V N 0.300 120.334 119.914 0.200 0.000 2.769 52 V HA 0.782 4.902 4.120 0.000 0.000 0.312 52 V C 0.083 176.340 176.094 0.272 0.000 1.058 52 V CA -1.238 61.169 62.300 0.178 0.000 0.952 52 V CB 1.628 33.524 31.823 0.123 0.000 1.019 52 V HN 0.205 nan 8.190 nan 0.000 0.445 53 S N 2.525 118.312 115.700 0.146 0.000 2.603 53 S HA 0.521 4.991 4.470 0.000 0.000 0.268 53 S C 0.463 174.948 174.600 -0.193 0.000 1.317 53 S CA 0.042 58.274 58.200 0.054 0.000 1.012 53 S CB 0.929 64.136 63.200 0.012 0.000 0.926 53 S HN 1.784 nan 8.310 nan 0.000 0.539 54 S N 1.313 116.710 115.700 -0.504 0.000 2.641 54 S HA 0.479 4.949 4.470 0.000 0.000 0.261 54 S C -2.369 171.977 174.600 -0.424 0.000 1.257 54 S CA -1.078 56.535 58.200 -0.978 0.000 0.983 54 S CB -0.834 61.857 63.200 -0.849 0.000 0.990 54 S HN 0.791 nan 8.310 nan 0.000 0.572 55 P HA 0.269 nan 4.420 nan 0.000 0.275 55 P C -1.351 175.524 177.300 -0.709 0.000 1.228 55 P CA -0.194 62.572 63.100 -0.556 0.000 0.786 55 P CB 0.116 31.590 31.700 -0.376 0.000 0.927 56 Y N 0.664 120.697 120.300 -0.446 0.000 2.457 56 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 56 Y C 0.124 175.522 175.900 -0.837 0.000 1.119 56 Y CA -0.242 57.584 58.100 -0.456 0.000 1.143 56 Y CB 1.224 39.593 38.460 -0.152 0.000 1.230 56 Y HN 0.289 nan 8.280 nan 0.000 0.469 57 Y N -0.340 119.742 120.300 -0.364 0.000 2.457 57 Y HA 0.373 4.923 4.550 -0.000 0.000 0.343 57 Y C -0.557 174.938 175.900 -0.676 0.000 0.994 57 Y CA -1.504 56.265 58.100 -0.552 0.000 1.031 57 Y CB 1.923 39.851 38.460 -0.886 0.000 1.246 57 Y HN 0.548 nan 8.280 nan 0.000 0.449 58 E N 2.932 122.968 120.200 -0.274 0.000 2.204 58 E HA 0.385 4.735 4.350 0.000 0.000 0.276 58 E C -1.430 175.176 176.600 0.010 0.000 0.974 58 E CA -0.833 55.401 56.400 -0.277 0.000 0.815 58 E CB 2.582 32.090 29.700 -0.319 0.000 1.119 58 E HN 0.692 nan 8.360 nan 0.000 0.393 59 W N 3.802 124.972 121.300 -0.216 0.000 3.129 59 W HA 0.349 5.010 4.660 0.001 0.000 0.333 59 W C -3.101 173.210 176.519 -0.347 0.000 1.141 59 W CA -2.492 54.763 57.345 -0.149 0.000 1.224 59 W CB 2.105 31.669 29.460 0.174 0.000 1.393 59 W HN 0.420 nan 8.180 nan 0.000 0.499 60 P HA 0.187 nan 4.420 nan 0.000 0.271 60 P C -0.634 176.205 177.300 -0.768 0.000 1.216 60 P CA 0.293 62.754 63.100 -1.064 0.000 0.776 60 P CB 1.188 31.961 31.700 -1.545 0.000 0.881 61 I N 3.584 123.873 120.570 -0.467 0.000 2.406 61 I HA 0.323 4.493 4.170 0.000 0.000 0.290 61 I C -1.131 174.857 176.117 -0.214 0.000 0.999 61 I CA -1.036 60.056 61.300 -0.346 0.000 1.124 61 I CB 0.742 38.431 38.000 -0.518 0.000 1.289 61 I HN 0.101 nan 8.210 nan 0.000 0.441 62 L N 6.731 127.917 121.223 -0.061 0.000 2.307 62 L HA 0.348 4.688 4.340 0.000 0.000 0.282 62 L C 1.512 178.521 176.870 0.232 0.000 1.051 62 L CA -0.436 54.447 54.840 0.071 0.000 0.804 62 L CB 1.811 43.910 42.059 0.066 0.000 1.197 62 L HN 0.765 nan 8.230 nan 0.000 0.431 63 S N -0.183 115.662 115.700 0.242 0.000 2.419 63 S HA -0.179 4.291 4.470 0.000 0.000 0.233 63 S C 1.793 176.455 174.600 0.103 0.000 1.016 63 S CA 1.081 59.387 58.200 0.177 0.000 0.974 63 S CB -0.343 62.884 63.200 0.044 0.000 0.786 63 S HN 0.815 nan 8.310 nan 0.000 0.492 64 S N 0.727 116.482 115.700 0.092 0.000 2.474 64 S HA 0.330 4.800 4.470 0.000 0.000 0.235 64 S C 1.809 176.453 174.600 0.074 0.000 0.997 64 S CA 0.808 59.046 58.200 0.064 0.000 0.949 64 S CB -0.854 62.379 63.200 0.054 0.000 0.766 64 S HN 1.502 nan 8.310 nan 0.000 0.517 65 G N 0.700 109.563 108.800 0.106 0.000 2.213 65 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 65 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 65 G C -0.380 174.571 174.900 0.085 0.000 0.991 65 G CA 0.039 45.200 45.100 0.101 0.000 0.629 65 G HN 0.545 nan 8.290 nan 0.000 0.517 66 D N 0.333 120.780 120.400 0.078 0.000 2.344 66 D HA 0.470 5.110 4.640 0.000 0.000 0.244 66 D C 0.724 177.080 176.300 0.093 0.000 1.134 66 D CA -0.152 53.891 54.000 0.072 0.000 0.930 66 D CB 1.742 42.577 40.800 0.058 0.000 1.175 66 D HN 0.129 nan 8.370 nan 0.000 0.437 67 V N 2.198 122.176 119.914 0.107 0.000 2.498 67 V HA -0.031 4.090 4.120 0.000 0.000 0.279 67 V C 0.013 176.211 176.094 0.174 0.000 1.048 67 V CA -0.599 61.806 62.300 0.175 0.000 0.967 67 V CB 0.496 32.432 31.823 0.188 0.000 0.988 67 V HN 0.384 nan 8.190 nan 0.000 0.473 68 Y N 4.494 124.810 120.300 0.026 0.000 2.717 68 Y HA 0.123 4.673 4.550 0.000 0.000 0.330 68 Y C 1.199 177.128 175.900 0.047 0.000 1.217 68 Y CA 0.622 58.635 58.100 -0.145 0.000 1.506 68 Y CB 0.886 38.938 38.460 -0.680 0.000 1.268 68 Y HN 0.707 nan 8.280 nan 0.000 0.561 69 S N 2.449 117.753 115.700 -0.659 0.000 3.021 69 S HA 0.441 4.912 4.470 0.000 0.000 0.252 69 S C 0.764 175.057 174.600 -0.512 0.000 0.996 69 S CA -0.087 57.881 58.200 -0.387 0.000 1.084 69 S CB 0.070 63.188 63.200 -0.136 0.000 1.021 69 S HN 1.583 nan 8.310 nan 0.000 0.566 70 G N 0.086 108.228 108.800 -1.096 0.000 2.211 70 G HA2 -0.070 3.891 3.960 0.000 0.000 0.201 70 G HA3 -0.070 3.891 3.960 0.000 0.000 0.201 70 G C 0.671 175.440 174.900 -0.218 0.000 0.997 70 G CA -0.056 44.768 45.100 -0.460 0.000 0.652 70 G HN 1.028 nan 8.290 nan 0.000 0.500 71 G N 0.278 108.910 108.800 -0.279 0.000 2.735 71 G HA2 0.440 4.401 3.960 0.000 0.000 0.192 71 G HA3 0.440 4.401 3.960 0.000 0.000 0.192 71 G C 0.528 175.573 174.900 0.243 0.000 1.547 71 G CA 0.799 45.910 45.100 0.017 0.000 1.080 71 G HN 0.984 nan 8.290 nan 0.000 0.569 72 S N 1.525 117.342 115.700 0.195 0.000 2.488 72 S HA 0.296 4.766 4.470 0.000 0.000 0.278 72 S C -0.631 174.095 174.600 0.210 0.000 1.259 72 S CA -1.019 57.289 58.200 0.181 0.000 1.061 72 S CB 1.204 64.464 63.200 0.100 0.000 0.910 72 S HN 0.379 nan 8.310 nan 0.000 0.491 73 P HA 0.141 nan 4.420 nan 0.000 0.225 73 P C 0.903 178.085 177.300 -0.197 0.000 1.156 73 P CA 0.835 63.751 63.100 -0.306 0.000 0.787 73 P CB -0.412 31.025 31.700 -0.438 0.000 0.802 74 G N 0.238 109.013 108.800 -0.041 0.000 2.693 74 G HA2 -0.125 3.836 3.960 0.000 0.000 0.226 74 G HA3 -0.125 3.836 3.960 0.000 0.000 0.226 74 G C 0.825 175.746 174.900 0.036 0.000 1.354 74 G CA -0.019 45.080 45.100 -0.001 0.000 0.873 74 G HN 0.383 nan 8.290 nan 0.000 0.562 75 A N -0.901 121.965 122.820 0.076 0.000 2.147 75 A HA 0.414 4.734 4.320 0.000 0.000 0.211 75 A C 0.742 178.408 177.584 0.137 0.000 1.160 75 A CA 1.606 53.741 52.037 0.164 0.000 0.781 75 A CB 0.035 19.123 19.000 0.147 0.000 0.842 75 A HN 0.654 nan 8.150 nan 0.000 0.475 76 D N 0.689 121.118 120.400 0.048 0.000 2.175 76 D HA 0.541 5.181 4.640 0.000 0.000 0.248 76 D C -0.120 176.076 176.300 -0.172 0.000 1.047 76 D CA -0.032 53.958 54.000 -0.017 0.000 0.883 76 D CB 0.997 41.821 40.800 0.039 0.000 1.180 76 D HN 0.053 nan 8.370 nan 0.000 0.438 77 R N 0.361 120.725 120.500 -0.226 0.000 2.725 77 R HA 0.504 4.844 4.340 0.000 0.000 0.277 77 R C -0.777 175.302 176.300 -0.368 0.000 0.987 77 R CA -0.983 54.915 56.100 -0.337 0.000 0.901 77 R CB 1.790 31.852 30.300 -0.396 0.000 1.207 77 R HN 0.338 nan 8.270 nan 0.000 0.463 78 V N -0.963 118.780 119.914 -0.285 0.000 2.483 78 V HA 0.711 4.831 4.120 0.000 0.000 0.295 78 V C -0.064 175.883 176.094 -0.244 0.000 1.035 78 V CA -0.801 61.350 62.300 -0.247 0.000 0.896 78 V CB 1.934 33.702 31.823 -0.091 0.000 0.986 78 V HN 0.354 nan 8.190 nan 0.000 0.447 79 V N 6.181 125.868 119.914 -0.378 0.000 2.409 79 V HA 0.678 4.798 4.120 0.000 0.000 0.291 79 V C -0.289 175.608 176.094 -0.329 0.000 1.020 79 V CA -0.276 61.715 62.300 -0.514 0.000 0.848 79 V CB 0.872 32.191 31.823 -0.840 0.000 0.990 79 V HN 0.978 nan 8.190 nan 0.000 0.430 80 F N 2.971 122.834 119.950 -0.145 0.000 2.611 80 F HA 0.883 5.410 4.527 0.000 0.000 0.324 80 F C -0.227 175.638 175.800 0.110 0.000 1.061 80 F CA -1.111 56.852 58.000 -0.062 0.000 0.954 80 F CB 1.327 40.303 39.000 -0.039 0.000 1.301 80 F HN 0.482 nan 8.300 nan 0.000 0.482 81 N N -0.331 118.575 118.700 0.343 0.000 2.879 81 N HA 0.268 5.008 4.740 0.000 0.000 0.329 81 N C 0.330 176.102 175.510 0.437 0.000 1.337 81 N CA -0.476 52.750 53.050 0.294 0.000 0.844 81 N CB 0.262 38.834 38.487 0.142 0.000 1.236 81 N HN 0.739 nan 8.380 nan 0.000 0.601 82 E N -0.821 119.578 120.200 0.333 0.000 2.268 82 E HA -0.010 4.341 4.350 0.000 0.000 0.195 82 E C 0.249 177.041 176.600 0.319 0.000 0.995 82 E CA 1.120 57.741 56.400 0.368 0.000 0.836 82 E CB -0.451 29.408 29.700 0.265 0.000 0.763 82 E HN 0.673 nan 8.360 nan 0.000 0.491 83 N N 0.262 119.062 118.700 0.166 0.000 2.314 83 N HA 0.053 4.793 4.740 0.000 0.000 0.200 83 N C -0.429 175.003 175.510 -0.130 0.000 1.135 83 N CA 0.189 53.265 53.050 0.043 0.000 0.835 83 N CB -0.057 38.443 38.487 0.021 0.000 0.989 83 N HN 0.175 nan 8.380 nan 0.000 0.478 84 N N 1.012 119.596 118.700 -0.194 0.000 2.735 84 N HA -0.225 4.515 4.740 0.000 0.000 0.248 84 N C -1.183 174.171 175.510 -0.260 0.000 1.083 84 N CA 0.131 52.837 53.050 -0.574 0.000 0.703 84 N CB -0.475 37.227 38.487 -1.309 0.000 1.005 84 N HN 0.434 nan 8.380 nan 0.000 0.550 85 Q N 0.721 120.481 119.800 -0.066 0.000 2.256 85 Q HA 0.398 4.738 4.340 0.000 0.000 0.257 85 Q C -0.315 175.682 176.000 -0.005 0.000 0.936 85 Q CA -0.819 54.960 55.803 -0.040 0.000 0.903 85 Q CB 1.946 30.683 28.738 -0.003 0.000 1.263 85 Q HN 0.275 nan 8.270 nan 0.000 0.440 86 L N 1.969 123.166 121.223 -0.044 0.000 2.418 86 L HA 0.202 4.542 4.340 0.000 0.000 0.274 86 L C 0.385 177.172 176.870 -0.138 0.000 1.135 86 L CA 0.675 55.470 54.840 -0.075 0.000 0.870 86 L CB 0.662 42.669 42.059 -0.087 0.000 1.154 86 L HN 0.855 nan 8.230 nan 0.000 0.462 87 A N 3.748 126.390 122.820 -0.297 0.000 1.911 87 A HA 0.650 4.970 4.320 0.000 0.000 0.212 87 A C 0.941 178.161 177.584 -0.605 0.000 1.189 87 A CA 0.879 52.555 52.037 -0.602 0.000 0.639 87 A CB -0.432 17.838 19.000 -1.217 0.000 0.839 87 A HN 0.976 nan 8.150 nan 0.000 0.449 88 G N -2.604 105.870 108.800 -0.543 0.000 2.322 88 G HA2 0.449 4.409 3.960 0.000 0.000 0.295 88 G HA3 0.449 4.409 3.960 0.000 0.000 0.295 88 G C -1.855 172.791 174.900 -0.424 0.000 1.369 88 G CA -0.015 44.877 45.100 -0.345 0.000 0.821 88 G HN 0.543 nan 8.290 nan 0.000 0.536 89 V N 1.262 120.943 119.914 -0.389 0.000 2.444 89 V HA 0.682 4.802 4.120 0.000 0.000 0.294 89 V C 0.336 176.234 176.094 -0.326 0.000 1.022 89 V CA -0.532 61.510 62.300 -0.431 0.000 0.850 89 V CB 0.849 32.309 31.823 -0.606 0.000 0.992 89 V HN 0.899 nan 8.190 nan 0.000 0.426 90 I N 1.511 121.865 120.570 -0.360 0.000 3.067 90 I HA 0.976 5.146 4.170 0.000 0.000 0.312 90 I C -0.432 175.647 176.117 -0.063 0.000 1.073 90 I CA -0.554 60.585 61.300 -0.270 0.000 1.016 90 I CB 2.660 40.374 38.000 -0.476 0.000 1.227 90 I HN 0.557 nan 8.210 nan 0.000 0.456 91 T N -0.706 113.942 114.554 0.156 0.000 2.889 91 T HA 0.375 4.725 4.350 0.000 0.000 0.315 91 T C 0.014 174.829 174.700 0.191 0.000 1.291 91 T CA -0.397 61.819 62.100 0.193 0.000 1.028 91 T CB 1.293 70.239 68.868 0.130 0.000 1.235 91 T HN 0.735 nan 8.240 nan 0.000 0.491 92 H N 1.353 120.488 119.070 0.109 0.000 2.535 92 H HA 0.356 4.912 4.556 0.000 0.000 0.273 92 H C 1.336 176.660 175.328 -0.007 0.000 0.983 92 H CA 0.794 56.789 56.048 -0.087 0.000 1.238 92 H CB -0.125 29.533 29.762 -0.173 0.000 1.412 92 H HN 0.690 nan 8.280 nan 0.000 0.562 93 A N 0.589 123.498 122.820 0.148 0.000 2.522 93 A HA 0.369 4.689 4.320 0.000 0.000 0.256 93 A C 1.461 179.097 177.584 0.088 0.000 1.086 93 A CA 0.778 52.875 52.037 0.100 0.000 0.763 93 A CB -0.498 18.555 19.000 0.088 0.000 1.024 93 A HN 0.551 nan 8.150 nan 0.000 0.502 94 G N 0.794 109.634 108.800 0.067 0.000 2.159 94 G HA2 0.176 4.136 3.960 0.000 0.000 0.256 94 G HA3 0.176 4.136 3.960 0.000 0.000 0.256 94 G C 0.400 175.340 174.900 0.067 0.000 0.977 94 G CA 0.480 45.616 45.100 0.060 0.000 0.652 94 G HN 2.159 nan 8.290 nan 0.000 0.531 95 A N -0.299 122.566 122.820 0.075 0.000 2.330 95 A HA 0.940 5.260 4.320 0.000 0.000 0.329 95 A C 0.516 178.127 177.584 0.046 0.000 1.135 95 A CA 0.625 52.708 52.037 0.076 0.000 0.817 95 A CB 1.267 20.331 19.000 0.108 0.000 1.269 95 A HN 1.801 nan 8.150 nan 0.000 0.469 96 S N 0.215 115.937 115.700 0.036 0.000 2.646 96 S HA 0.700 5.170 4.470 0.000 0.000 0.276 96 S C 0.927 175.528 174.600 0.002 0.000 1.222 96 S CA 0.121 58.329 58.200 0.014 0.000 1.014 96 S CB 0.817 64.024 63.200 0.011 0.000 0.991 96 S HN 2.633 nan 8.310 nan 0.000 0.533 97 G N 2.316 111.104 108.800 -0.020 0.000 2.614 97 G HA2 -0.381 3.579 3.960 0.000 0.000 0.303 97 G HA3 -0.381 3.579 3.960 0.000 0.000 0.303 97 G C 0.329 175.186 174.900 -0.072 0.000 1.270 97 G CA 0.755 45.833 45.100 -0.037 0.000 0.988 97 G HN 0.970 nan 8.290 nan 0.000 0.551 98 N N 1.707 120.377 118.700 -0.050 0.000 2.295 98 N HA 0.145 4.885 4.740 0.000 0.000 0.221 98 N C 0.367 175.893 175.510 0.027 0.000 1.129 98 N CA 0.133 53.138 53.050 -0.076 0.000 0.836 98 N CB -0.216 38.264 38.487 -0.011 0.000 1.040 98 N HN 0.451 nan 8.380 nan 0.000 0.494 99 N N -0.159 118.565 118.700 0.039 0.000 2.424 99 N HA 0.167 4.907 4.740 0.000 0.000 0.257 99 N C -0.762 174.745 175.510 -0.005 0.000 1.250 99 N CA 0.388 53.491 53.050 0.088 0.000 0.946 99 N CB 0.462 39.006 38.487 0.096 0.000 1.175 99 N HN 0.000 nan 8.380 nan 0.000 0.477 100 F N -0.699 119.386 119.950 0.225 0.000 2.561 100 F HA 0.517 5.045 4.527 0.000 0.000 0.321 100 F C 0.270 176.259 175.800 0.315 0.000 1.065 100 F CA -0.913 57.210 58.000 0.204 0.000 0.934 100 F CB 1.540 40.695 39.000 0.258 0.000 1.215 100 F HN 0.122 nan 8.300 nan 0.000 0.471 101 V N -2.107 118.095 119.914 0.480 0.000 2.962 101 V HA 0.950 5.071 4.120 0.000 0.000 0.313 101 V C -0.451 175.777 176.094 0.224 0.000 1.099 101 V CA -1.067 61.470 62.300 0.395 0.000 0.971 101 V CB 0.711 32.669 31.823 0.226 0.000 1.028 101 V HN 0.888 nan 8.190 nan 0.000 0.430 102 E N 0.399 120.653 120.200 0.090 0.000 2.366 102 E HA 0.490 4.840 4.350 0.000 0.000 0.266 102 E C -0.164 176.431 176.600 -0.009 0.000 1.051 102 E CA -0.183 56.127 56.400 -0.151 0.000 0.884 102 E CB 0.921 30.477 29.700 -0.241 0.000 1.006 102 E HN 1.090 nan 8.360 nan 0.000 0.417 103 c N 2.490 121.087 118.600 -0.005 0.000 2.452 103 c HA 0.712 5.282 4.570 0.000 0.000 0.379 103 c C 1.246 175.412 174.090 0.126 0.000 1.275 103 c CA 0.018 56.402 56.329 0.091 0.000 2.056 103 c CB 0.065 42.658 42.510 0.139 0.000 2.506 103 c HN 0.926 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.613 114.554 0.099 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.132 62.100 0.053 0.000 1.349 104 T CB 0.000 68.886 68.868 0.030 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658