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 3nec_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXSDWDPVVK EWLVDTGYCC AGGIANAEDG VVFAAAADDD DGWSKLYKDD DATA SEQUENCE HEEDTIGEDG NACGKVSINE ASTIKAAVDD GSAPNGVWIG GQKYKVVRPE DATA SEQUENCE KGFEYNDCTF DITXCARSKG GAHLIKTPNG SIVIALYDEE KEQDKGNSRT DATA SEQUENCE SALAFAEYLH QSGY 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.408 175.328 0.133 0.000 0.993 0 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 0 H CB 0.000 29.625 29.762 -0.228 0.000 1.292 3 D N 0.749 121.069 120.400 -0.133 0.000 2.551 3 D HA 0.264 4.908 4.640 0.008 0.000 0.223 3 D C 0.149 176.450 176.300 0.002 0.000 1.144 3 D CA -0.143 53.857 54.000 0.000 0.000 1.025 3 D CB -0.138 40.666 40.800 0.007 0.000 1.085 3 D HN 0.535 nan 8.370 nan 0.000 0.506 4 W N 1.094 122.495 121.300 0.169 0.000 2.476 4 W HA -0.017 4.648 4.660 0.008 0.000 0.281 4 W C 1.816 178.414 176.519 0.132 0.000 1.230 4 W CA -0.136 57.307 57.345 0.162 0.000 1.287 4 W CB 0.283 29.860 29.460 0.196 0.000 1.108 4 W HN 0.219 nan 8.180 nan 0.000 0.567 5 D N 0.107 120.725 120.400 0.364 0.000 2.123 5 D HA -0.175 4.469 4.640 0.008 0.000 0.196 5 D C -0.580 175.816 176.300 0.161 0.000 0.992 5 D CA 1.510 55.649 54.000 0.231 0.000 0.833 5 D CB -1.937 39.012 40.800 0.248 0.000 0.954 5 D HN 0.114 nan 8.370 nan 0.000 0.455 6 P HA -0.059 nan 4.420 nan 0.000 0.218 6 P C 1.712 179.093 177.300 0.136 0.000 1.149 6 P CA 0.540 63.706 63.100 0.111 0.000 0.817 6 P CB 0.176 31.931 31.700 0.092 0.000 0.785 7 V N -0.499 119.544 119.914 0.215 0.000 2.323 7 V HA -0.174 3.951 4.120 0.008 0.000 0.244 7 V C 2.464 178.714 176.094 0.261 0.000 1.041 7 V CA 1.605 64.105 62.300 0.334 0.000 1.025 7 V CB -1.174 30.911 31.823 0.438 0.000 0.656 7 V HN -0.049 nan 8.190 nan 0.000 0.451 8 V N 0.072 120.093 119.914 0.178 0.000 2.332 8 V HA -0.326 3.798 4.120 0.008 0.000 0.248 8 V C 2.426 178.435 176.094 -0.143 0.000 1.055 8 V CA 2.411 64.638 62.300 -0.122 0.000 1.038 8 V CB -0.734 31.066 31.823 -0.038 0.000 0.651 8 V HN 0.548 nan 8.190 nan 0.000 0.450 9 K N 0.471 120.852 120.400 -0.032 0.000 2.032 9 K HA -0.257 4.067 4.320 0.008 0.000 0.209 9 K C 2.271 178.841 176.600 -0.050 0.000 1.048 9 K CA 2.085 58.349 56.287 -0.039 0.000 0.927 9 K CB -0.179 32.318 32.500 -0.006 0.000 0.712 9 K HN 0.789 nan 8.250 nan 0.000 0.441 10 E N -1.253 118.934 120.200 -0.021 0.000 2.152 10 E HA -0.191 4.164 4.350 0.008 0.000 0.192 10 E C 1.711 178.217 176.600 -0.158 0.000 0.983 10 E CA 0.865 57.213 56.400 -0.086 0.000 0.818 10 E CB -0.337 29.310 29.700 -0.088 0.000 0.758 10 E HN 0.432 nan 8.360 nan 0.000 0.467 11 W N 0.882 122.017 121.300 -0.276 0.000 2.494 11 W HA 0.242 4.906 4.660 0.007 0.000 0.286 11 W C 2.100 178.441 176.519 -0.296 0.000 1.218 11 W CA 0.375 57.514 57.345 -0.344 0.000 1.313 11 W CB 0.240 29.273 29.460 -0.712 0.000 1.105 11 W HN -0.014 nan 8.180 nan 0.000 0.561 12 L N -1.802 119.356 121.223 -0.109 0.000 2.537 12 L HA 0.078 4.423 4.340 0.008 0.000 0.224 12 L C 1.633 178.490 176.870 -0.021 0.000 1.065 12 L CA 0.148 54.954 54.840 -0.056 0.000 0.860 12 L CB -0.433 41.551 42.059 -0.126 0.000 1.086 12 L HN -0.226 nan 8.230 nan 0.000 0.482 13 V N -0.939 118.942 119.914 -0.055 0.000 2.690 13 V HA -0.039 4.086 4.120 0.008 0.000 0.240 13 V C 1.787 177.841 176.094 -0.066 0.000 1.078 13 V CA 0.979 63.250 62.300 -0.049 0.000 1.102 13 V CB -0.048 31.744 31.823 -0.051 0.000 0.800 13 V HN 0.222 nan 8.190 nan 0.000 0.479 14 D N 1.239 121.592 120.400 -0.077 0.000 2.149 14 D HA -0.165 4.479 4.640 0.008 0.000 0.198 14 D C 2.304 178.530 176.300 -0.123 0.000 0.990 14 D CA 2.132 56.075 54.000 -0.095 0.000 0.839 14 D CB -0.431 40.307 40.800 -0.102 0.000 0.948 14 D HN 0.603 nan 8.370 nan 0.000 0.460 15 T N -2.989 111.497 114.554 -0.114 0.000 3.007 15 T HA 0.094 4.448 4.350 0.008 0.000 0.270 15 T C 1.796 176.267 174.700 -0.381 0.000 1.107 15 T CA 1.291 63.305 62.100 -0.143 0.000 1.118 15 T CB -0.109 68.788 68.868 0.048 0.000 0.889 15 T HN 0.268 nan 8.240 nan 0.000 0.506 16 G N 0.221 108.861 108.800 -0.268 0.000 2.176 16 G HA2 -0.301 3.664 3.960 0.008 0.000 0.253 16 G HA3 -0.301 3.664 3.960 0.008 0.000 0.253 16 G C 0.532 175.249 174.900 -0.305 0.000 0.979 16 G CA 0.307 45.225 45.100 -0.304 0.000 0.641 16 G HN 0.589 nan 8.290 nan 0.000 0.530 17 Y N -0.105 120.197 120.300 0.004 0.000 2.475 17 Y HA 0.372 4.927 4.550 0.008 0.000 0.289 17 Y C 1.938 177.869 175.900 0.051 0.000 1.121 17 Y CA 0.182 58.294 58.100 0.019 0.000 1.257 17 Y CB 0.109 38.576 38.460 0.011 0.000 1.026 17 Y HN 0.368 nan 8.280 nan 0.000 0.555 18 C N -0.764 118.637 119.300 0.169 0.000 2.561 18 C HA 0.313 4.777 4.460 0.008 0.000 0.319 18 C C 1.680 176.710 174.990 0.067 0.000 1.198 18 C CA -1.474 57.629 59.018 0.141 0.000 1.665 18 C CB 0.661 28.471 27.740 0.116 0.000 2.258 18 C HN 0.636 nan 8.230 nan 0.000 0.493 19 C N 0.432 119.767 119.300 0.059 0.000 2.563 19 C HA 0.598 5.063 4.460 0.008 0.000 0.268 19 C C 0.829 175.813 174.990 -0.009 0.000 1.365 19 C CA 0.431 59.460 59.018 0.017 0.000 1.754 19 C CB -1.735 26.015 27.740 0.016 0.000 1.932 19 C HN 1.129 nan 8.230 nan 0.000 0.536 20 A N -0.829 121.981 122.820 -0.016 0.000 2.586 20 A HA 0.825 5.149 4.320 0.008 0.000 0.291 20 A C -0.459 177.084 177.584 -0.069 0.000 1.062 20 A CA 0.263 52.268 52.037 -0.052 0.000 0.666 20 A CB 0.377 19.343 19.000 -0.057 0.000 1.281 20 A HN 1.576 nan 8.150 nan 0.000 0.421 21 G N -1.589 107.141 108.800 -0.117 0.000 2.559 21 G HA2 0.903 4.867 3.960 0.008 0.000 0.291 21 G HA3 0.903 4.867 3.960 0.008 0.000 0.291 21 G C -0.413 174.362 174.900 -0.209 0.000 1.424 21 G CA 0.314 45.334 45.100 -0.133 0.000 0.786 21 G HN 2.214 nan 8.290 nan 0.000 0.485 22 G N -1.491 107.179 108.800 -0.216 0.000 2.495 22 G HA2 0.638 4.602 3.960 0.008 0.000 0.294 22 G HA3 0.638 4.602 3.960 0.008 0.000 0.294 22 G C -1.807 172.879 174.900 -0.357 0.000 1.397 22 G CA -0.620 44.276 45.100 -0.340 0.000 0.790 22 G HN 0.895 nan 8.290 nan 0.000 0.486 23 I N 0.137 120.330 120.570 -0.629 0.000 2.582 23 I HA 0.697 4.872 4.170 0.008 0.000 0.292 23 I C 0.266 175.768 176.117 -1.025 0.000 1.066 23 I CA -0.989 59.809 61.300 -0.838 0.000 1.053 23 I CB 2.196 39.457 38.000 -1.232 0.000 1.241 23 I HN 0.782 nan 8.210 nan 0.000 0.421 24 A N 3.785 126.268 122.820 -0.563 0.000 2.350 24 A HA 0.633 4.958 4.320 0.008 0.000 0.318 24 A C -0.761 176.863 177.584 0.067 0.000 1.132 24 A CA -0.659 51.229 52.037 -0.249 0.000 0.811 24 A CB 1.377 20.314 19.000 -0.104 0.000 1.313 24 A HN 0.690 nan 8.150 nan 0.000 0.454 25 N N 0.504 119.354 118.700 0.250 0.000 2.488 25 N HA 0.343 5.088 4.740 0.008 0.000 0.274 25 N C 0.950 176.534 175.510 0.123 0.000 1.111 25 N CA 0.431 53.624 53.050 0.238 0.000 0.974 25 N CB 1.483 40.116 38.487 0.243 0.000 1.089 25 N HN 0.622 nan 8.380 nan 0.000 0.465 26 A N 3.745 126.623 122.820 0.097 0.000 2.015 26 A HA -0.099 4.225 4.320 0.008 0.000 0.219 26 A C 1.806 179.425 177.584 0.059 0.000 1.163 26 A CA 1.170 53.244 52.037 0.060 0.000 0.646 26 A CB -0.403 18.628 19.000 0.053 0.000 0.806 26 A HN 0.873 nan 8.150 nan 0.000 0.448 27 E N -0.265 119.977 120.200 0.070 0.000 2.077 27 E HA -0.210 4.145 4.350 0.008 0.000 0.193 27 E C 0.883 177.517 176.600 0.056 0.000 0.989 27 E CA 1.441 57.875 56.400 0.057 0.000 0.800 27 E CB -0.008 29.726 29.700 0.057 0.000 0.746 27 E HN 0.885 nan 8.360 nan 0.000 0.452 28 D N -3.226 117.215 120.400 0.069 0.000 2.516 28 D HA 0.114 4.758 4.640 0.008 0.000 0.241 28 D C 1.061 177.404 176.300 0.073 0.000 1.246 28 D CA 0.561 54.601 54.000 0.067 0.000 0.808 28 D CB 0.375 41.219 40.800 0.073 0.000 1.147 28 D HN 0.158 nan 8.370 nan 0.000 0.527 29 G N 0.298 109.142 108.800 0.073 0.000 2.162 29 G HA2 -0.259 3.706 3.960 0.008 0.000 0.260 29 G HA3 -0.259 3.706 3.960 0.008 0.000 0.260 29 G C 0.141 175.092 174.900 0.084 0.000 0.976 29 G CA 0.307 45.446 45.100 0.064 0.000 0.655 29 G HN 0.423 nan 8.290 nan 0.000 0.533 30 V N 1.506 121.487 119.914 0.112 0.000 2.455 30 V HA 0.369 4.493 4.120 0.008 0.000 0.273 30 V C 1.263 177.431 176.094 0.122 0.000 1.045 30 V CA -0.492 61.889 62.300 0.134 0.000 0.976 30 V CB 1.560 33.465 31.823 0.137 0.000 0.993 30 V HN 0.250 nan 8.190 nan 0.000 0.475 31 V N 7.067 127.041 119.914 0.100 0.000 2.585 31 V HA 0.047 4.172 4.120 0.008 0.000 0.296 31 V C 0.757 176.915 176.094 0.106 0.000 1.035 31 V CA 0.566 62.855 62.300 -0.018 0.000 1.084 31 V CB 0.270 32.091 31.823 -0.003 0.000 0.953 31 V HN 0.931 nan 8.190 nan 0.000 0.483 32 F N 2.372 122.266 119.950 -0.093 0.000 2.706 32 F HA 0.838 5.370 4.527 0.008 0.000 0.313 32 F C 0.432 176.307 175.800 0.126 0.000 1.096 32 F CA -0.074 57.922 58.000 -0.007 0.000 1.219 32 F CB 0.236 38.960 39.000 -0.461 0.000 1.051 32 F HN 0.421 nan 8.300 nan 0.000 0.568 33 A N 1.034 123.583 122.820 -0.451 0.000 2.520 33 A HA 0.914 5.238 4.320 0.008 0.000 0.298 33 A C -1.185 175.970 177.584 -0.716 0.000 1.051 33 A CA -0.222 51.615 52.037 -0.333 0.000 0.690 33 A CB 1.148 19.936 19.000 -0.353 0.000 1.281 33 A HN 0.865 nan 8.150 nan 0.000 0.402 34 A N 0.174 122.551 122.820 -0.738 0.000 2.594 34 A HA 1.042 5.366 4.320 0.008 0.000 0.295 34 A C -0.561 176.763 177.584 -0.433 0.000 1.071 34 A CA 0.046 51.582 52.037 -0.834 0.000 0.685 34 A CB 1.280 19.324 19.000 -1.593 0.000 1.285 34 A HN 2.708 nan 8.150 nan 0.000 0.405 35 A N -0.252 122.395 122.820 -0.289 0.000 2.612 35 A HA 1.042 5.366 4.320 0.008 0.000 0.293 35 A C -0.563 176.955 177.584 -0.110 0.000 1.075 35 A CA 0.073 52.027 52.037 -0.139 0.000 0.680 35 A CB 1.085 20.033 19.000 -0.085 0.000 1.279 35 A HN 2.705 nan 8.150 nan 0.000 0.411 36 A N 0.312 123.097 122.820 -0.058 0.000 2.594 36 A HA 0.681 5.006 4.320 0.008 0.000 0.291 36 A C 0.228 177.798 177.584 -0.024 0.000 1.105 36 A CA 0.203 52.216 52.037 -0.041 0.000 0.694 36 A CB 0.817 19.800 19.000 -0.029 0.000 1.291 36 A HN 1.267 nan 8.150 nan 0.000 0.410 37 D N 0.180 120.567 120.400 -0.022 0.000 2.221 37 D HA -0.168 4.477 4.640 0.008 0.000 0.204 37 D C 0.495 176.788 176.300 -0.011 0.000 0.982 37 D CA 1.763 55.751 54.000 -0.019 0.000 0.857 37 D CB -0.130 40.658 40.800 -0.020 0.000 0.934 37 D HN 0.546 nan 8.370 nan 0.000 0.475 38 D N -0.819 119.578 120.400 -0.004 0.000 2.388 38 D HA 0.001 4.645 4.640 0.008 0.000 0.221 38 D C -0.117 176.192 176.300 0.015 0.000 1.133 38 D CA -0.357 53.646 54.000 0.004 0.000 0.831 38 D CB -0.387 40.417 40.800 0.006 0.000 0.962 38 D HN -0.073 nan 8.370 nan 0.000 0.502 39 D N 0.422 120.831 120.400 0.016 0.000 2.837 39 D HA -0.203 4.441 4.640 0.008 0.000 0.230 39 D C -0.546 175.788 176.300 0.056 0.000 1.152 39 D CA 1.069 55.090 54.000 0.034 0.000 0.736 39 D CB -1.143 39.678 40.800 0.034 0.000 1.084 39 D HN 0.433 nan 8.370 nan 0.000 0.429 40 D N -0.898 119.532 120.400 0.050 0.000 2.963 40 D HA 0.337 4.982 4.640 0.008 0.000 0.361 40 D C 1.600 177.939 176.300 0.065 0.000 1.317 40 D CA 0.251 54.297 54.000 0.076 0.000 0.832 40 D CB -0.050 40.785 40.800 0.059 0.000 1.135 40 D HN 0.140 nan 8.370 nan 0.000 0.476 41 G N -0.164 108.659 108.800 0.038 0.000 2.402 41 G HA2 -0.250 3.715 3.960 0.008 0.000 0.216 41 G HA3 -0.250 3.715 3.960 0.008 0.000 0.216 41 G C 1.340 176.182 174.900 -0.096 0.000 1.162 41 G CA 0.299 45.353 45.100 -0.076 0.000 0.777 41 G HN 0.401 nan 8.290 nan 0.000 0.539 42 W N 1.343 122.673 121.300 0.051 0.000 2.374 42 W HA 0.016 4.681 4.660 0.008 0.000 0.288 42 W C 3.045 179.627 176.519 0.105 0.000 1.218 42 W CA 1.215 58.610 57.345 0.083 0.000 1.245 42 W CB -0.101 29.411 29.460 0.086 0.000 1.126 42 W HN 0.116 nan 8.180 nan 0.000 0.545 43 S N -0.007 115.853 115.700 0.266 0.000 2.399 43 S HA -0.174 4.301 4.470 0.008 0.000 0.231 43 S C 1.505 176.168 174.600 0.105 0.000 1.022 43 S CA 1.379 59.678 58.200 0.165 0.000 0.983 43 S CB -0.250 63.014 63.200 0.106 0.000 0.803 43 S HN 0.298 nan 8.310 nan 0.000 0.480 44 K N 0.167 120.607 120.400 0.067 0.000 2.361 44 K HA 0.232 4.557 4.320 0.008 0.000 0.196 44 K C 1.217 177.831 176.600 0.025 0.000 1.039 44 K CA 0.315 56.620 56.287 0.030 0.000 1.001 44 K CB 0.167 32.666 32.500 -0.003 0.000 0.795 44 K HN 0.191 nan 8.250 nan 0.000 0.495 45 L N -0.529 120.704 121.223 0.016 0.000 2.556 45 L HA 0.186 4.530 4.340 0.008 0.000 0.226 45 L C -0.340 176.630 176.870 0.168 0.000 1.089 45 L CA 0.465 55.297 54.840 -0.014 0.000 0.864 45 L CB 0.129 42.040 42.059 -0.246 0.000 1.067 45 L HN 0.091 nan 8.230 nan 0.000 0.477 46 Y N 0.536 120.915 120.300 0.132 0.000 2.479 46 Y HA 0.473 5.027 4.550 0.007 0.000 0.338 46 Y C -0.804 175.209 175.900 0.188 0.000 1.055 46 Y CA -1.334 56.894 58.100 0.214 0.000 1.023 46 Y CB 1.317 40.015 38.460 0.396 0.000 1.287 46 Y HN -0.105 nan 8.280 nan 0.000 0.447 47 K N 4.585 124.516 120.400 -0.782 0.000 2.513 47 K HA 0.287 4.611 4.320 0.008 0.000 0.251 47 K C -1.538 174.579 176.600 -0.803 0.000 0.939 47 K CA -0.772 55.129 56.287 -0.643 0.000 0.793 47 K CB 1.551 33.876 32.500 -0.292 0.000 1.241 47 K HN 0.803 nan 8.250 nan 0.000 0.431 48 D N 1.902 121.963 120.400 -0.565 0.000 2.390 48 D HA -0.039 4.605 4.640 0.008 0.000 0.236 48 D C -0.605 175.687 176.300 -0.014 0.000 1.189 48 D CA 0.596 54.489 54.000 -0.178 0.000 0.887 48 D CB 0.684 41.497 40.800 0.021 0.000 1.198 48 D HN 0.352 nan 8.370 nan 0.000 0.444 49 D N 1.033 121.432 120.400 -0.001 0.000 2.648 49 D HA 0.071 4.716 4.640 0.008 0.000 0.229 49 D C -0.370 175.893 176.300 -0.061 0.000 1.119 49 D CA 1.000 54.949 54.000 -0.084 0.000 0.850 49 D CB -0.032 40.723 40.800 -0.075 0.000 1.169 49 D HN 0.476 nan 8.370 nan 0.000 0.489 50 H N -1.667 117.289 119.070 -0.189 0.000 2.806 50 H HA 0.572 5.132 4.556 0.007 0.000 0.367 50 H C -0.691 174.479 175.328 -0.263 0.000 1.136 50 H CA -1.103 54.819 56.048 -0.211 0.000 1.178 50 H CB 1.144 30.765 29.762 -0.236 0.000 1.718 50 H HN 0.119 nan 8.280 nan 0.000 0.540 51 E N 1.729 121.855 120.200 -0.123 0.000 2.313 51 E HA 0.258 4.612 4.350 0.008 0.000 0.272 51 E C -0.433 176.071 176.600 -0.161 0.000 1.038 51 E CA -0.852 55.450 56.400 -0.163 0.000 0.863 51 E CB 1.095 30.738 29.700 -0.096 0.000 1.060 51 E HN 0.504 nan 8.360 nan 0.000 0.402 52 E N 1.775 121.862 120.200 -0.189 0.000 2.314 52 E HA 0.222 4.576 4.350 0.008 0.000 0.272 52 E C -1.272 175.298 176.600 -0.049 0.000 0.884 52 E CA -0.765 55.548 56.400 -0.146 0.000 0.753 52 E CB 1.711 31.224 29.700 -0.311 0.000 1.213 52 E HN 0.357 nan 8.360 nan 0.000 0.432 53 D N 1.279 121.682 120.400 0.004 0.000 2.382 53 D HA 0.171 4.816 4.640 0.008 0.000 0.245 53 D C -0.291 176.036 176.300 0.045 0.000 1.120 53 D CA 0.305 54.317 54.000 0.019 0.000 0.890 53 D CB 0.786 41.600 40.800 0.024 0.000 1.201 53 D HN 0.091 nan 8.370 nan 0.000 0.433 54 T N 2.794 117.368 114.554 0.032 0.000 2.806 54 T HA 0.312 4.667 4.350 0.008 0.000 0.290 54 T C 0.432 175.152 174.700 0.033 0.000 0.966 54 T CA -0.607 61.518 62.100 0.041 0.000 1.060 54 T CB 0.642 69.528 68.868 0.030 0.000 0.927 54 T HN 0.102 nan 8.240 nan 0.000 0.485 55 I N 3.163 123.755 120.570 0.037 0.000 2.359 55 I HA 0.397 4.572 4.170 0.008 0.000 0.294 55 I C 1.148 177.276 176.117 0.019 0.000 0.987 55 I CA -0.555 60.760 61.300 0.026 0.000 1.225 55 I CB 0.799 38.815 38.000 0.027 0.000 1.366 55 I HN 0.691 nan 8.210 nan 0.000 0.466 56 G N 4.271 113.079 108.800 0.014 0.000 2.563 56 G HA2 0.232 4.196 3.960 0.008 0.000 0.283 56 G HA3 0.232 4.196 3.960 0.008 0.000 0.283 56 G C 0.757 175.663 174.900 0.009 0.000 1.309 56 G CA -0.219 44.887 45.100 0.011 0.000 1.022 56 G HN 0.775 nan 8.290 nan 0.000 0.501 57 E N -1.203 119.001 120.200 0.007 0.000 2.418 57 E HA -0.096 4.259 4.350 0.008 0.000 0.197 57 E C 0.992 177.594 176.600 0.004 0.000 1.026 57 E CA 1.387 57.789 56.400 0.005 0.000 0.862 57 E CB 0.038 29.740 29.700 0.004 0.000 0.799 57 E HN 0.438 nan 8.360 nan 0.000 0.518 58 D N -0.172 120.230 120.400 0.004 0.000 2.339 58 D HA 0.082 4.727 4.640 0.008 0.000 0.217 58 D C 1.377 177.679 176.300 0.003 0.000 1.050 58 D CA 0.509 54.511 54.000 0.003 0.000 0.856 58 D CB 0.282 41.084 40.800 0.003 0.000 0.922 58 D HN 0.326 nan 8.370 nan 0.000 0.518 59 G N -0.058 108.745 108.800 0.004 0.000 2.176 59 G HA2 -0.257 3.707 3.960 0.008 0.000 0.253 59 G HA3 -0.257 3.707 3.960 0.008 0.000 0.253 59 G C -0.034 174.870 174.900 0.007 0.000 0.979 59 G CA -0.091 45.012 45.100 0.005 0.000 0.641 59 G HN 0.414 nan 8.290 nan 0.000 0.530 60 N N 0.478 119.182 118.700 0.007 0.000 2.443 60 N HA 0.671 5.415 4.740 0.008 0.000 0.293 60 N C 0.405 175.921 175.510 0.010 0.000 1.159 60 N CA 0.286 53.340 53.050 0.007 0.000 0.904 60 N CB 1.527 40.017 38.487 0.005 0.000 1.214 60 N HN 0.635 nan 8.380 nan 0.000 0.513 61 A N 0.287 123.113 122.820 0.010 0.000 2.488 61 A HA 0.178 4.503 4.320 0.008 0.000 0.249 61 A C 1.195 178.784 177.584 0.008 0.000 1.083 61 A CA -0.322 51.722 52.037 0.011 0.000 0.768 61 A CB -0.376 18.630 19.000 0.009 0.000 1.017 61 A HN 0.918 nan 8.150 nan 0.000 0.496 62 C N 0.633 119.938 119.300 0.009 0.000 3.336 62 C HA 0.691 5.155 4.460 0.008 0.000 0.291 62 C C 0.866 175.859 174.990 0.005 0.000 1.363 62 C CA 0.046 59.068 59.018 0.007 0.000 1.737 62 C CB -0.895 26.850 27.740 0.008 0.000 2.274 62 C HN 1.538 nan 8.230 nan 0.000 0.663 63 G N 0.195 108.998 108.800 0.005 0.000 2.342 63 G HA2 0.549 4.514 3.960 0.008 0.000 0.297 63 G HA3 0.549 4.514 3.960 0.008 0.000 0.297 63 G C -2.317 172.582 174.900 -0.002 0.000 1.313 63 G CA -0.692 44.409 45.100 0.001 0.000 0.830 63 G HN 0.259 nan 8.290 nan 0.000 0.506 64 K N -1.266 119.128 120.400 -0.010 0.000 2.536 64 K HA 0.726 5.050 4.320 0.008 0.000 0.269 64 K C -1.000 175.580 176.600 -0.033 0.000 0.965 64 K CA -0.917 55.356 56.287 -0.022 0.000 0.860 64 K CB 2.980 35.462 32.500 -0.030 0.000 1.423 64 K HN 1.149 nan 8.250 nan 0.000 0.438 65 V N -2.336 117.544 119.914 -0.057 0.000 3.078 65 V HA 0.656 4.780 4.120 0.008 0.000 0.311 65 V C -0.900 175.114 176.094 -0.133 0.000 1.138 65 V CA -0.716 61.539 62.300 -0.075 0.000 1.007 65 V CB 1.924 33.712 31.823 -0.057 0.000 1.045 65 V HN 0.693 nan 8.190 nan 0.000 0.432 66 S N 3.428 119.048 115.700 -0.134 0.000 2.438 66 S HA 0.666 5.141 4.470 0.008 0.000 0.293 66 S C -0.450 174.000 174.600 -0.249 0.000 1.141 66 S CA -0.674 57.418 58.200 -0.181 0.000 1.080 66 S CB 0.145 63.273 63.200 -0.121 0.000 0.978 66 S HN 0.634 nan 8.310 nan 0.000 0.479 67 I N 5.232 125.541 120.570 -0.434 0.000 2.315 67 I HA 0.250 4.424 4.170 0.008 0.000 0.291 67 I C 0.460 176.315 176.117 -0.436 0.000 1.006 67 I CA -0.346 60.631 61.300 -0.539 0.000 1.265 67 I CB 0.732 38.093 38.000 -1.066 0.000 1.387 67 I HN 0.717 nan 8.210 nan 0.000 0.475 68 N N 5.374 123.944 118.700 -0.216 0.000 2.485 68 N HA 0.149 4.893 4.740 0.008 0.000 0.243 68 N C 0.970 176.458 175.510 -0.037 0.000 0.987 68 N CA -0.356 52.631 53.050 -0.104 0.000 0.940 68 N CB 1.160 39.627 38.487 -0.033 0.000 1.122 68 N HN 0.444 nan 8.380 nan 0.000 0.509 69 E N 2.371 122.571 120.200 0.001 0.000 2.097 69 E HA -0.282 4.073 4.350 0.008 0.000 0.196 69 E C 1.779 178.456 176.600 0.127 0.000 1.000 69 E CA 1.512 57.983 56.400 0.119 0.000 0.804 69 E CB -0.089 29.723 29.700 0.187 0.000 0.740 69 E HN 0.778 nan 8.360 nan 0.000 0.454 70 A N 1.298 124.198 122.820 0.133 0.000 1.892 70 A HA -0.242 4.082 4.320 0.008 0.000 0.218 70 A C 2.409 180.040 177.584 0.078 0.000 1.188 70 A CA 1.986 54.092 52.037 0.115 0.000 0.631 70 A CB -0.645 18.432 19.000 0.128 0.000 0.822 70 A HN 0.154 nan 8.150 nan 0.000 0.447 71 S N -0.454 115.284 115.700 0.064 0.000 2.374 71 S HA -0.206 4.269 4.470 0.008 0.000 0.227 71 S C 2.256 176.889 174.600 0.055 0.000 1.037 71 S CA 2.167 60.396 58.200 0.048 0.000 1.024 71 S CB -0.802 62.415 63.200 0.029 0.000 0.861 71 S HN 0.938 nan 8.310 nan 0.000 0.456 72 T N 0.603 115.202 114.554 0.075 0.000 2.821 72 T HA 0.083 4.437 4.350 0.008 0.000 0.267 72 T C 1.738 176.479 174.700 0.068 0.000 1.046 72 T CA 0.832 62.989 62.100 0.096 0.000 1.139 72 T CB -0.586 68.391 68.868 0.182 0.000 0.871 72 T HN 0.342 nan 8.240 nan 0.000 0.454 73 I N 1.170 121.777 120.570 0.060 0.000 2.202 73 I HA -0.077 4.097 4.170 0.008 0.000 0.242 73 I C 2.890 179.015 176.117 0.013 0.000 1.091 73 I CA 1.552 62.865 61.300 0.022 0.000 1.368 73 I CB -0.341 37.669 38.000 0.017 0.000 1.058 73 I HN 0.250 nan 8.210 nan 0.000 0.410 74 K N 1.298 121.715 120.400 0.028 0.000 2.032 74 K HA -0.219 4.106 4.320 0.008 0.000 0.209 74 K C 2.186 178.800 176.600 0.023 0.000 1.048 74 K CA 1.698 58.001 56.287 0.025 0.000 0.927 74 K CB -0.156 32.366 32.500 0.035 0.000 0.712 74 K HN 0.299 nan 8.250 nan 0.000 0.441 75 A N 0.984 123.821 122.820 0.028 0.000 1.902 75 A HA -0.087 4.238 4.320 0.008 0.000 0.217 75 A C 2.349 179.945 177.584 0.020 0.000 1.181 75 A CA 1.833 53.886 52.037 0.026 0.000 0.623 75 A CB -0.903 18.116 19.000 0.033 0.000 0.818 75 A HN 0.499 nan 8.150 nan 0.000 0.443 76 A N -1.048 121.782 122.820 0.016 0.000 1.948 76 A HA -0.058 4.266 4.320 0.008 0.000 0.220 76 A C 2.245 179.827 177.584 -0.004 0.000 1.177 76 A CA 1.999 54.037 52.037 0.003 0.000 0.636 76 A CB -0.753 18.240 19.000 -0.011 0.000 0.815 76 A HN 0.592 nan 8.150 nan 0.000 0.449 77 V N -0.802 119.109 119.914 -0.005 0.000 3.174 77 V HA -0.042 4.082 4.120 0.008 0.000 0.254 77 V C 1.616 177.715 176.094 0.009 0.000 1.120 77 V CA 1.857 64.153 62.300 -0.006 0.000 1.114 77 V CB -0.128 31.684 31.823 -0.018 0.000 0.756 77 V HN 0.502 nan 8.190 nan 0.000 0.467 78 D N -0.200 120.209 120.400 0.014 0.000 2.197 78 D HA -0.031 4.614 4.640 0.008 0.000 0.212 78 D C 1.569 177.881 176.300 0.020 0.000 0.963 78 D CA 1.221 55.233 54.000 0.020 0.000 0.864 78 D CB 0.044 40.857 40.800 0.022 0.000 1.009 78 D HN 0.411 nan 8.370 nan 0.000 0.479 79 D N -1.235 119.176 120.400 0.019 0.000 2.392 79 D HA 0.164 4.808 4.640 0.008 0.000 0.206 79 D C 1.434 177.744 176.300 0.017 0.000 1.046 79 D CA 0.811 54.823 54.000 0.019 0.000 0.865 79 D CB 0.814 41.625 40.800 0.019 0.000 0.969 79 D HN 0.254 nan 8.370 nan 0.000 0.509 80 G N 1.494 110.303 108.800 0.015 0.000 2.168 80 G HA2 -0.275 3.690 3.960 0.008 0.000 0.263 80 G HA3 -0.275 3.690 3.960 0.008 0.000 0.263 80 G C 0.422 175.330 174.900 0.013 0.000 0.977 80 G CA 0.795 45.902 45.100 0.012 0.000 0.659 80 G HN 0.508 nan 8.290 nan 0.000 0.533 81 S N -1.131 114.580 115.700 0.017 0.000 2.638 81 S HA 0.886 5.361 4.470 0.008 0.000 0.298 81 S C 0.037 174.654 174.600 0.028 0.000 1.111 81 S CA 0.136 58.349 58.200 0.021 0.000 1.027 81 S CB 2.559 65.772 63.200 0.022 0.000 1.064 81 S HN 1.940 nan 8.310 nan 0.000 0.525 82 A N 1.705 124.544 122.820 0.033 0.000 3.330 82 A HA 0.530 4.854 4.320 0.008 0.000 0.256 82 A C -2.066 175.552 177.584 0.055 0.000 1.185 82 A CA -0.840 51.226 52.037 0.048 0.000 0.940 82 A CB 0.082 19.103 19.000 0.035 0.000 1.397 82 A HN 0.602 nan 8.150 nan 0.000 0.678 83 P HA -0.113 nan 4.420 nan 0.000 0.218 83 P C 0.585 177.932 177.300 0.077 0.000 1.148 83 P CA 1.467 64.599 63.100 0.053 0.000 0.822 83 P CB 0.064 31.790 31.700 0.043 0.000 0.784 84 N N -1.097 117.674 118.700 0.119 0.000 2.204 84 N HA 0.359 5.104 4.740 0.008 0.000 0.219 84 N C 0.361 176.067 175.510 0.327 0.000 1.151 84 N CA 0.296 53.463 53.050 0.195 0.000 0.867 84 N CB 0.792 39.380 38.487 0.168 0.000 1.043 84 N HN 0.120 nan 8.380 nan 0.000 0.516 85 G N 0.105 109.008 108.800 0.171 0.000 2.707 85 G HA2 -0.187 3.777 3.960 0.008 0.000 0.686 85 G HA3 -0.187 3.777 3.960 0.008 0.000 0.686 85 G C -0.887 174.063 174.900 0.082 0.000 1.315 85 G CA -0.974 44.148 45.100 0.037 0.000 0.832 85 G HN 0.009 nan 8.290 nan 0.000 0.573 86 V N 0.352 120.233 119.914 -0.055 0.000 2.394 86 V HA 0.682 4.807 4.120 0.008 0.000 0.282 86 V C -0.389 175.696 176.094 -0.014 0.000 1.031 86 V CA -0.195 62.132 62.300 0.046 0.000 0.881 86 V CB 1.341 33.170 31.823 0.010 0.000 0.982 86 V HN 0.640 nan 8.190 nan 0.000 0.451 87 W N 5.373 126.746 121.300 0.123 0.000 2.471 87 W HA 0.777 5.442 4.660 0.010 0.000 0.318 87 W C -0.503 176.109 176.519 0.154 0.000 1.034 87 W CA -0.394 57.054 57.345 0.172 0.000 1.224 87 W CB 1.447 31.015 29.460 0.179 0.000 1.335 87 W HN 0.337 nan 8.180 nan 0.000 0.452 88 I N 3.420 124.204 120.570 0.357 0.000 2.468 88 I HA 0.414 4.588 4.170 0.008 0.000 0.285 88 I C 0.902 177.144 176.117 0.209 0.000 1.039 88 I CA -0.963 60.470 61.300 0.221 0.000 1.074 88 I CB 1.842 39.887 38.000 0.075 0.000 1.228 88 I HN 0.723 nan 8.210 nan 0.000 0.436 89 G N 4.112 113.002 108.800 0.150 0.000 2.249 89 G HA2 -0.123 3.841 3.960 0.008 0.000 0.273 89 G HA3 -0.123 3.841 3.960 0.008 0.000 0.273 89 G C 1.005 175.936 174.900 0.052 0.000 1.036 89 G CA 0.630 45.781 45.100 0.085 0.000 0.824 89 G HN 1.622 nan 8.290 nan 0.000 0.504 90 G N -2.361 106.489 108.800 0.083 0.000 2.179 90 G HA2 -0.227 3.738 3.960 0.008 0.000 0.260 90 G HA3 -0.227 3.738 3.960 0.008 0.000 0.260 90 G C 0.213 175.255 174.900 0.237 0.000 0.977 90 G CA 1.024 46.123 45.100 -0.003 0.000 0.641 90 G HN 1.122 nan 8.290 nan 0.000 0.533 91 Q N 0.111 120.016 119.800 0.176 0.000 2.293 91 Q HA 0.464 4.808 4.340 0.008 0.000 0.261 91 Q C 0.027 175.791 176.000 -0.394 0.000 0.960 91 Q CA -0.546 55.199 55.803 -0.098 0.000 0.882 91 Q CB 1.865 30.490 28.738 -0.189 0.000 1.275 91 Q HN 0.454 nan 8.270 nan 0.000 0.445 92 K N 2.498 122.347 120.400 -0.918 0.000 2.276 92 K HA 0.318 4.643 4.320 0.008 0.000 0.283 92 K C -1.161 174.908 176.600 -0.886 0.000 1.044 92 K CA -0.066 55.420 56.287 -1.334 0.000 0.944 92 K CB 0.504 32.059 32.500 -1.574 0.000 1.012 92 K HN 0.433 nan 8.250 nan 0.000 0.472 93 Y N 1.963 121.947 120.300 -0.527 0.000 2.524 93 Y HA 0.269 4.823 4.550 0.006 0.000 0.344 93 Y C -0.219 175.522 175.900 -0.263 0.000 1.012 93 Y CA -0.884 57.022 58.100 -0.323 0.000 1.068 93 Y CB 1.745 40.055 38.460 -0.251 0.000 1.249 93 Y HN 0.463 nan 8.280 nan 0.000 0.468 94 K N 0.169 120.553 120.400 -0.027 0.000 2.123 94 K HA 0.710 5.034 4.320 0.008 0.000 0.259 94 K C -1.384 175.214 176.600 -0.004 0.000 0.960 94 K CA -0.859 55.410 56.287 -0.031 0.000 0.872 94 K CB 1.655 34.129 32.500 -0.044 0.000 1.079 94 K HN 0.376 nan 8.250 nan 0.000 0.440 95 V N 3.806 123.716 119.914 -0.007 0.000 2.470 95 V HA -0.037 4.088 4.120 0.008 0.000 0.276 95 V C 1.041 177.134 176.094 -0.001 0.000 1.040 95 V CA -0.223 62.073 62.300 -0.007 0.000 1.008 95 V CB 1.034 32.855 31.823 -0.004 0.000 0.990 95 V HN 0.779 nan 8.190 nan 0.000 0.477 96 V N 4.929 124.844 119.914 0.002 0.000 2.575 96 V HA 0.201 4.325 4.120 0.008 0.000 0.242 96 V C 0.907 177.007 176.094 0.010 0.000 1.045 96 V CA 0.899 63.205 62.300 0.010 0.000 1.065 96 V CB -0.114 31.722 31.823 0.020 0.000 0.717 96 V HN 0.868 nan 8.190 nan 0.000 0.467 97 R N 0.772 121.276 120.500 0.007 0.000 2.725 97 R HA 0.311 4.656 4.340 0.008 0.000 0.276 97 R C -3.241 173.058 176.300 -0.002 0.000 1.189 97 R CA -0.984 55.120 56.100 0.006 0.000 1.083 97 R CB 2.405 32.712 30.300 0.010 0.000 1.262 97 R HN 0.105 nan 8.270 nan 0.000 0.415 98 P HA 0.343 nan 4.420 nan 0.000 0.296 98 P C -1.444 175.865 177.300 0.015 0.000 1.301 98 P CA -0.531 62.570 63.100 0.002 0.000 0.862 98 P CB 1.700 33.405 31.700 0.008 0.000 1.046 99 E N 1.601 121.811 120.200 0.017 0.000 2.265 99 E HA 0.287 4.642 4.350 0.008 0.000 0.262 99 E C -0.670 175.984 176.600 0.088 0.000 0.889 99 E CA -0.747 55.688 56.400 0.059 0.000 0.789 99 E CB 2.130 31.877 29.700 0.077 0.000 1.221 99 E HN 0.272 nan 8.360 nan 0.000 0.414 100 K N 0.585 121.036 120.400 0.086 0.000 2.144 100 K HA 0.394 4.718 4.320 0.008 0.000 0.270 100 K C 0.735 177.401 176.600 0.110 0.000 1.005 100 K CA 0.020 56.359 56.287 0.087 0.000 0.932 100 K CB 1.196 33.730 32.500 0.057 0.000 1.021 100 K HN 0.785 nan 8.250 nan 0.000 0.462 101 G N 2.592 111.457 108.800 0.107 0.000 2.221 101 G HA2 -0.288 3.677 3.960 0.008 0.000 0.265 101 G HA3 -0.288 3.677 3.960 0.008 0.000 0.265 101 G C -0.242 174.717 174.900 0.099 0.000 1.041 101 G CA -0.135 45.008 45.100 0.073 0.000 0.807 101 G HN 0.560 nan 8.290 nan 0.000 0.502 102 F N 1.560 121.526 119.950 0.027 0.000 2.543 102 F HA 0.440 4.970 4.527 0.004 0.000 0.375 102 F C 0.785 176.594 175.800 0.015 0.000 1.075 102 F CA -0.227 57.800 58.000 0.045 0.000 1.225 102 F CB 0.556 39.613 39.000 0.094 0.000 1.099 102 F HN 0.279 nan 8.300 nan 0.000 0.561 103 E N 6.056 125.925 120.200 -0.553 0.000 2.197 103 E HA 0.152 4.507 4.350 0.008 0.000 0.281 103 E C -1.749 174.614 176.600 -0.394 0.000 0.995 103 E CA -0.669 55.497 56.400 -0.390 0.000 0.808 103 E CB 1.683 31.199 29.700 -0.307 0.000 1.093 103 E HN 0.613 nan 8.360 nan 0.000 0.394 104 Y N 5.185 125.329 120.300 -0.260 0.000 2.331 104 Y HA 0.150 4.704 4.550 0.006 0.000 0.326 104 Y C 0.092 175.957 175.900 -0.057 0.000 1.020 104 Y CA -0.608 57.458 58.100 -0.056 0.000 1.136 104 Y CB 0.326 38.951 38.460 0.275 0.000 1.157 104 Y HN 0.612 nan 8.280 nan 0.000 0.444 105 N N 2.205 120.626 118.700 -0.465 0.000 1.156 105 N HA -0.329 4.415 4.740 0.008 0.000 0.125 105 N C -0.100 175.311 175.510 -0.165 0.000 0.726 105 N CA 1.900 54.766 53.050 -0.307 0.000 0.887 105 N CB -0.658 37.637 38.487 -0.320 0.000 1.163 105 N HN 0.807 nan 8.380 nan 0.000 0.564 106 D N 0.777 121.121 120.400 -0.093 0.000 2.336 106 D HA 0.242 4.886 4.640 0.008 0.000 0.228 106 D C -0.089 176.154 176.300 -0.096 0.000 1.120 106 D CA 0.159 54.120 54.000 -0.065 0.000 0.839 106 D CB -0.442 40.354 40.800 -0.006 0.000 0.932 106 D HN 0.249 nan 8.370 nan 0.000 0.509 107 C N -0.256 118.926 119.300 -0.198 0.000 2.399 107 C HA 0.649 5.114 4.460 0.008 0.000 0.348 107 C C 0.513 175.130 174.990 -0.621 0.000 1.183 107 C CA -0.548 58.163 59.018 -0.513 0.000 2.023 107 C CB 1.864 29.151 27.740 -0.755 0.000 2.361 107 C HN 0.071 nan 8.230 nan 0.000 0.521 108 T N 2.256 116.356 114.554 -0.756 0.000 2.841 108 T HA 0.663 5.018 4.350 0.008 0.000 0.285 108 T C -1.052 173.337 174.700 -0.518 0.000 0.991 108 T CA -0.044 61.752 62.100 -0.505 0.000 0.966 108 T CB 0.492 69.211 68.868 -0.248 0.000 0.962 108 T HN 0.373 nan 8.240 nan 0.000 0.438 109 F N 0.879 120.859 119.950 0.050 0.000 2.593 109 F HA 0.526 5.057 4.527 0.006 0.000 0.320 109 F C 0.011 175.851 175.800 0.068 0.000 1.060 109 F CA -1.531 56.490 58.000 0.036 0.000 0.940 109 F CB 1.316 40.343 39.000 0.045 0.000 1.268 109 F HN 0.326 nan 8.300 nan 0.000 0.475 110 D N 1.996 122.542 120.400 0.242 0.000 2.280 110 D HA 0.421 5.065 4.640 0.008 0.000 0.236 110 D C -0.685 175.658 176.300 0.072 0.000 1.082 110 D CA 0.081 54.162 54.000 0.136 0.000 0.834 110 D CB 1.914 42.762 40.800 0.081 0.000 1.100 110 D HN 0.433 nan 8.370 nan 0.000 0.486 111 I N 1.116 121.698 120.570 0.020 0.000 2.569 111 I HA 0.405 4.580 4.170 0.008 0.000 0.296 111 I C -0.556 175.517 176.117 -0.074 0.000 1.028 111 I CA -0.117 61.133 61.300 -0.084 0.000 1.082 111 I CB 1.756 39.610 38.000 -0.243 0.000 1.264 111 I HN 0.196 nan 8.210 nan 0.000 0.429 115 A N 1.313 124.173 122.820 0.066 0.000 2.539 115 A HA 1.045 5.370 4.320 0.008 0.000 0.296 115 A C -0.735 176.848 177.584 -0.000 0.000 1.073 115 A CA -0.643 51.423 52.037 0.048 0.000 0.700 115 A CB 1.554 20.567 19.000 0.021 0.000 1.296 115 A HN 1.100 nan 8.150 nan 0.000 0.405 116 R N -0.112 120.316 120.500 -0.121 0.000 2.947 116 R HA 0.780 5.125 4.340 0.008 0.000 0.253 116 R C -0.177 176.012 176.300 -0.186 0.000 1.208 116 R CA -0.402 55.535 56.100 -0.272 0.000 1.012 116 R CB 0.903 30.862 30.300 -0.568 0.000 1.267 116 R HN 0.628 nan 8.270 nan 0.000 0.473 117 S N 0.691 116.280 115.700 -0.184 0.000 2.544 117 S HA 0.078 4.553 4.470 0.008 0.000 0.290 117 S C -0.356 174.174 174.600 -0.117 0.000 1.276 117 S CA 0.195 58.321 58.200 -0.123 0.000 1.075 117 S CB -0.166 62.968 63.200 -0.112 0.000 0.849 117 S HN 0.610 nan 8.310 nan 0.000 0.494 118 K N 1.596 121.955 120.400 -0.068 0.000 3.069 118 K HA -0.147 4.177 4.320 0.008 0.000 0.267 118 K C 0.151 176.706 176.600 -0.074 0.000 1.082 118 K CA 1.273 57.536 56.287 -0.041 0.000 0.782 118 K CB -1.904 30.573 32.500 -0.038 0.000 1.230 118 K HN 1.025 nan 8.250 nan 0.000 0.488 119 G N -3.271 105.438 108.800 -0.153 0.000 2.341 119 G HA2 0.664 4.629 3.960 0.008 0.000 0.299 119 G HA3 0.664 4.629 3.960 0.008 0.000 0.299 119 G C -0.411 174.091 174.900 -0.663 0.000 1.274 119 G CA 0.269 45.105 45.100 -0.439 0.000 0.853 119 G HN 0.790 nan 8.290 nan 0.000 0.493 120 G N -1.933 106.155 108.800 -1.186 0.000 2.427 120 G HA2 0.874 4.839 3.960 0.008 0.000 0.306 120 G HA3 0.874 4.839 3.960 0.008 0.000 0.306 120 G C -1.423 173.104 174.900 -0.621 0.000 1.280 120 G CA 0.598 45.293 45.100 -0.676 0.000 0.837 120 G HN 2.193 nan 8.290 nan 0.000 0.482 121 A N -0.533 121.993 122.820 -0.490 0.000 2.517 121 A HA 0.788 5.113 4.320 0.008 0.000 0.297 121 A C -1.444 175.848 177.584 -0.486 0.000 1.050 121 A CA -0.562 51.146 52.037 -0.549 0.000 0.694 121 A CB 1.103 19.555 19.000 -0.913 0.000 1.277 121 A HN 0.881 nan 8.150 nan 0.000 0.400 122 H N 0.795 119.808 119.070 -0.096 0.000 2.459 122 H HA 0.668 5.228 4.556 0.006 0.000 0.332 122 H C -0.792 174.441 175.328 -0.158 0.000 1.094 122 H CA -0.431 55.550 56.048 -0.112 0.000 1.224 122 H CB 1.616 31.319 29.762 -0.098 0.000 1.449 122 H HN 0.514 nan 8.280 nan 0.000 0.484 123 L N 4.859 126.054 121.223 -0.047 0.000 2.325 123 L HA 0.487 4.832 4.340 0.008 0.000 0.281 123 L C -0.702 176.097 176.870 -0.119 0.000 1.004 123 L CA -0.447 54.333 54.840 -0.100 0.000 0.823 123 L CB 1.455 43.453 42.059 -0.102 0.000 1.236 123 L HN 0.538 nan 8.230 nan 0.000 0.415 124 I N 3.414 123.880 120.570 -0.172 0.000 2.439 124 I HA 0.317 4.491 4.170 0.008 0.000 0.283 124 I C -0.306 175.671 176.117 -0.234 0.000 1.023 124 I CA -0.569 60.579 61.300 -0.253 0.000 1.100 124 I CB 1.972 39.707 38.000 -0.443 0.000 1.238 124 I HN 0.561 nan 8.210 nan 0.000 0.445 125 K N 5.436 125.771 120.400 -0.109 0.000 2.248 125 K HA 0.389 4.713 4.320 0.008 0.000 0.281 125 K C 0.181 176.821 176.600 0.067 0.000 1.054 125 K CA -0.345 55.922 56.287 -0.033 0.000 0.903 125 K CB 1.087 33.597 32.500 0.017 0.000 1.077 125 K HN 0.713 nan 8.250 nan 0.000 0.474 126 T N 1.540 116.131 114.554 0.062 0.000 2.899 126 T HA 0.283 4.637 4.350 0.008 0.000 0.284 126 T C -1.720 173.080 174.700 0.166 0.000 1.004 126 T CA -1.766 60.468 62.100 0.224 0.000 1.043 126 T CB 1.141 70.120 68.868 0.185 0.000 1.013 126 T HN 0.390 nan 8.240 nan 0.000 0.518 127 P HA -0.026 nan 4.420 nan 0.000 0.218 127 P C 0.586 177.950 177.300 0.106 0.000 1.148 127 P CA 1.067 64.224 63.100 0.095 0.000 0.822 127 P CB -0.199 31.538 31.700 0.061 0.000 0.784 128 N N -1.410 117.376 118.700 0.143 0.000 2.314 128 N HA 0.294 5.038 4.740 0.008 0.000 0.200 128 N C 0.702 176.267 175.510 0.091 0.000 1.135 128 N CA 0.611 53.720 53.050 0.098 0.000 0.835 128 N CB -0.009 38.524 38.487 0.078 0.000 0.989 128 N HN 0.077 nan 8.380 nan 0.000 0.478 129 G N -0.598 108.259 108.800 0.096 0.000 2.145 129 G HA2 -0.213 3.751 3.960 0.008 0.000 0.176 129 G HA3 -0.213 3.751 3.960 0.008 0.000 0.176 129 G C -0.303 174.659 174.900 0.103 0.000 1.013 129 G CA -0.420 44.732 45.100 0.087 0.000 0.689 129 G HN 0.247 nan 8.290 nan 0.000 0.506 130 S N -0.583 115.166 115.700 0.082 0.000 2.578 130 S HA 0.810 5.285 4.470 0.008 0.000 0.301 130 S C 0.082 174.653 174.600 -0.047 0.000 1.091 130 S CA -0.565 57.658 58.200 0.038 0.000 1.032 130 S CB 1.837 65.024 63.200 -0.021 0.000 1.064 130 S HN 0.405 nan 8.310 nan 0.000 0.508 131 I N 2.079 122.589 120.570 -0.100 0.000 2.411 131 I HA 0.298 4.473 4.170 0.008 0.000 0.284 131 I C -0.689 175.292 176.117 -0.228 0.000 1.012 131 I CA -0.783 60.429 61.300 -0.146 0.000 1.119 131 I CB 1.543 39.482 38.000 -0.102 0.000 1.261 131 I HN 0.245 nan 8.210 nan 0.000 0.448 132 V N 7.513 127.276 119.914 -0.251 0.000 2.555 132 V HA 0.251 4.375 4.120 0.008 0.000 0.286 132 V C 0.256 176.252 176.094 -0.164 0.000 1.044 132 V CA 0.108 62.277 62.300 -0.219 0.000 1.026 132 V CB 1.143 32.835 31.823 -0.219 0.000 0.981 132 V HN 0.459 nan 8.190 nan 0.000 0.480 133 I N 4.218 124.699 120.570 -0.148 0.000 2.406 133 I HA 0.713 4.888 4.170 0.008 0.000 0.290 133 I C 0.042 176.103 176.117 -0.095 0.000 0.999 133 I CA -0.405 60.810 61.300 -0.141 0.000 1.124 133 I CB 1.780 39.670 38.000 -0.183 0.000 1.289 133 I HN 0.661 nan 8.210 nan 0.000 0.441 134 A N 7.882 130.668 122.820 -0.056 0.000 2.353 134 A HA 0.791 5.116 4.320 0.008 0.000 0.299 134 A C -0.960 176.623 177.584 -0.002 0.000 1.089 134 A CA -0.458 51.587 52.037 0.013 0.000 0.736 134 A CB 0.948 20.014 19.000 0.110 0.000 1.195 134 A HN 0.654 nan 8.150 nan 0.000 0.447 135 L N 2.830 124.040 121.223 -0.021 0.000 2.322 135 L HA 0.687 5.031 4.340 0.008 0.000 0.279 135 L C -0.532 176.378 176.870 0.067 0.000 1.036 135 L CA -0.921 53.883 54.840 -0.058 0.000 0.807 135 L CB 1.382 43.394 42.059 -0.078 0.000 1.226 135 L HN 0.844 nan 8.230 nan 0.000 0.433 136 Y N -0.527 119.758 120.300 -0.025 0.000 2.512 136 Y HA 0.681 5.235 4.550 0.006 0.000 0.348 136 Y C -1.232 174.675 175.900 0.013 0.000 0.990 136 Y CA -1.336 56.770 58.100 0.011 0.000 1.033 136 Y CB 1.680 40.161 38.460 0.036 0.000 1.259 136 Y HN 0.418 nan 8.280 nan 0.000 0.461 137 D N 2.433 122.904 120.400 0.118 0.000 2.505 137 D HA 0.217 4.862 4.640 0.008 0.000 0.250 137 D C 0.014 176.384 176.300 0.117 0.000 1.164 137 D CA -0.374 53.644 54.000 0.030 0.000 0.870 137 D CB 1.631 42.435 40.800 0.005 0.000 1.160 137 D HN 0.889 nan 8.370 nan 0.000 0.549 138 E N 1.836 122.107 120.200 0.118 0.000 2.204 138 E HA -0.131 4.223 4.350 0.008 0.000 0.194 138 E C 0.846 177.484 176.600 0.064 0.000 0.989 138 E CA 0.694 57.170 56.400 0.125 0.000 0.824 138 E CB 0.431 30.203 29.700 0.120 0.000 0.756 138 E HN 0.492 nan 8.360 nan 0.000 0.477 139 E N 0.807 121.027 120.200 0.033 0.000 2.418 139 E HA -0.085 4.270 4.350 0.008 0.000 0.197 139 E C 0.825 177.437 176.600 0.018 0.000 1.026 139 E CA 0.698 57.108 56.400 0.017 0.000 0.862 139 E CB 0.044 29.743 29.700 -0.001 0.000 0.799 139 E HN 0.214 nan 8.360 nan 0.000 0.518 140 K N 1.075 121.493 120.400 0.030 0.000 2.493 140 K HA 0.038 4.363 4.320 0.008 0.000 0.207 140 K C -0.324 176.296 176.600 0.034 0.000 1.033 140 K CA -0.106 56.196 56.287 0.025 0.000 1.161 140 K CB 0.611 33.124 32.500 0.022 0.000 0.873 140 K HN -0.175 nan 8.250 nan 0.000 0.491 141 E N 0.002 120.228 120.200 0.044 0.000 2.791 141 E HA -0.218 4.136 4.350 0.008 0.000 0.271 141 E C -0.683 175.955 176.600 0.064 0.000 1.044 141 E CA 1.019 57.446 56.400 0.044 0.000 0.814 141 E CB -1.969 27.745 29.700 0.023 0.000 1.400 141 E HN 0.544 nan 8.360 nan 0.000 0.423 142 Q N 0.334 120.194 119.800 0.100 0.000 2.215 142 Q HA 0.548 4.892 4.340 0.008 0.000 0.256 142 Q C 0.028 176.099 176.000 0.118 0.000 0.972 142 Q CA -0.407 55.475 55.803 0.133 0.000 0.889 142 Q CB 1.254 30.108 28.738 0.194 0.000 1.281 142 Q HN 0.240 nan 8.270 nan 0.000 0.456 143 D N -2.039 118.351 120.400 -0.017 0.000 2.552 143 D HA 0.171 4.816 4.640 0.008 0.000 0.239 143 D C 0.049 175.984 176.300 -0.608 0.000 1.139 143 D CA -0.907 52.976 54.000 -0.195 0.000 0.914 143 D CB 0.967 41.719 40.800 -0.080 0.000 1.461 143 D HN 0.469 nan 8.370 nan 0.000 0.462 144 K N -0.144 119.815 120.400 -0.735 0.000 2.148 144 K HA -0.026 4.299 4.320 0.008 0.000 0.204 144 K C 1.662 178.099 176.600 -0.271 0.000 1.050 144 K CA 1.238 57.072 56.287 -0.755 0.000 0.942 144 K CB -0.467 31.852 32.500 -0.301 0.000 0.724 144 K HN 0.419 nan 8.250 nan 0.000 0.446 145 G N 1.209 109.887 108.800 -0.202 0.000 2.394 145 G HA2 -0.223 3.742 3.960 0.008 0.000 0.214 145 G HA3 -0.223 3.742 3.960 0.008 0.000 0.214 145 G C 1.089 175.877 174.900 -0.186 0.000 1.176 145 G CA 0.852 45.859 45.100 -0.154 0.000 0.786 145 G HN 0.411 nan 8.290 nan 0.000 0.533 146 N N 0.672 119.271 118.700 -0.168 0.000 2.216 146 N HA -0.082 4.662 4.740 0.008 0.000 0.183 146 N C 2.504 177.871 175.510 -0.238 0.000 1.017 146 N CA 1.383 54.296 53.050 -0.228 0.000 0.861 146 N CB -0.015 38.403 38.487 -0.115 0.000 0.986 146 N HN 0.418 nan 8.380 nan 0.000 0.428 147 S N 0.761 116.398 115.700 -0.105 0.000 2.402 147 S HA -0.127 4.347 4.470 0.008 0.000 0.229 147 S C 1.887 176.411 174.600 -0.127 0.000 1.021 147 S CA 0.589 58.801 58.200 0.021 0.000 0.974 147 S CB -0.207 63.097 63.200 0.173 0.000 0.800 147 S HN 0.243 nan 8.310 nan 0.000 0.484 148 R N 1.153 121.394 120.500 -0.431 0.000 2.073 148 R HA -0.076 4.268 4.340 0.008 0.000 0.234 148 R C 2.169 178.216 176.300 -0.421 0.000 1.134 148 R CA 1.943 57.549 56.100 -0.824 0.000 0.952 148 R CB -0.902 28.895 30.300 -0.840 0.000 0.850 148 R HN 0.493 nan 8.270 nan 0.000 0.433 149 T N -0.255 114.128 114.554 -0.284 0.000 2.788 149 T HA -0.153 4.202 4.350 0.008 0.000 0.268 149 T C 1.814 176.425 174.700 -0.148 0.000 1.044 149 T CA 1.598 63.590 62.100 -0.181 0.000 1.139 149 T CB -0.291 68.494 68.868 -0.138 0.000 0.867 149 T HN 0.266 nan 8.240 nan 0.000 0.454 150 S N 0.827 116.434 115.700 -0.156 0.000 2.368 150 S HA -0.066 4.408 4.470 0.008 0.000 0.225 150 S C 2.382 177.015 174.600 0.054 0.000 1.030 150 S CA 1.274 59.470 58.200 -0.006 0.000 0.999 150 S CB -0.496 62.744 63.200 0.067 0.000 0.844 150 S HN 0.531 nan 8.310 nan 0.000 0.459 151 A N 1.243 124.038 122.820 -0.042 0.000 1.898 151 A HA 0.070 4.394 4.320 0.008 0.000 0.216 151 A C 2.202 179.689 177.584 -0.162 0.000 1.181 151 A CA 1.340 53.350 52.037 -0.045 0.000 0.620 151 A CB -0.779 18.160 19.000 -0.100 0.000 0.819 151 A HN 0.562 nan 8.150 nan 0.000 0.442 152 L N -0.753 120.277 121.223 -0.322 0.000 2.046 152 L HA -0.203 4.141 4.340 0.008 0.000 0.208 152 L C 3.106 179.742 176.870 -0.389 0.000 1.077 152 L CA 1.109 55.602 54.840 -0.578 0.000 0.747 152 L CB -0.502 40.967 42.059 -0.983 0.000 0.896 152 L HN 0.439 nan 8.230 nan 0.000 0.432 153 A N -0.444 122.328 122.820 -0.080 0.000 1.902 153 A HA -0.264 4.061 4.320 0.008 0.000 0.217 153 A C 2.162 179.896 177.584 0.250 0.000 1.181 153 A CA 1.493 53.703 52.037 0.288 0.000 0.623 153 A CB -0.777 18.491 19.000 0.445 0.000 0.818 153 A HN 0.390 nan 8.150 nan 0.000 0.443 154 F N 1.044 120.969 119.950 -0.043 0.000 2.146 154 F HA -0.020 4.511 4.527 0.007 0.000 0.298 154 F C 2.521 178.150 175.800 -0.286 0.000 1.096 154 F CA 0.743 58.535 58.000 -0.347 0.000 1.275 154 F CB -0.733 38.164 39.000 -0.171 0.000 1.008 154 F HN 0.247 nan 8.300 nan 0.000 0.480 155 A N -0.117 122.497 122.820 -0.345 0.000 1.933 155 A HA -0.248 4.076 4.320 0.008 0.000 0.218 155 A C 2.274 179.798 177.584 -0.100 0.000 1.175 155 A CA 1.778 53.506 52.037 -0.514 0.000 0.628 155 A CB -1.030 17.377 19.000 -0.989 0.000 0.814 155 A HN 0.566 nan 8.150 nan 0.000 0.444 156 E N -1.558 118.758 120.200 0.193 0.000 2.077 156 E HA -0.259 4.096 4.350 0.008 0.000 0.193 156 E C 1.857 178.631 176.600 0.290 0.000 0.989 156 E CA 1.530 58.218 56.400 0.479 0.000 0.800 156 E CB -0.366 29.686 29.700 0.587 0.000 0.746 156 E HN 0.680 nan 8.360 nan 0.000 0.452 157 Y N 1.414 121.684 120.300 -0.050 0.000 2.128 157 Y HA -0.211 4.343 4.550 0.007 0.000 0.284 157 Y C 1.965 177.802 175.900 -0.105 0.000 1.154 157 Y CA 1.642 59.657 58.100 -0.142 0.000 1.149 157 Y CB -0.382 37.727 38.460 -0.586 0.000 0.976 157 Y HN 0.048 nan 8.280 nan 0.000 0.505 158 L N -0.734 120.281 121.223 -0.346 0.000 2.012 158 L HA -0.301 4.044 4.340 0.008 0.000 0.210 158 L C 2.722 179.602 176.870 0.017 0.000 1.073 158 L CA 2.007 56.697 54.840 -0.250 0.000 0.748 158 L CB -1.022 40.816 42.059 -0.369 0.000 0.891 158 L HN 0.414 nan 8.230 nan 0.000 0.431 159 H N 0.464 119.542 119.070 0.013 0.000 2.352 159 H HA -0.196 4.365 4.556 0.008 0.000 0.299 159 H C 2.179 177.532 175.328 0.042 0.000 1.097 159 H CA 1.864 57.966 56.048 0.090 0.000 1.311 159 H CB 0.228 30.119 29.762 0.216 0.000 1.377 159 H HN 0.461 nan 8.280 nan 0.000 0.504 160 Q N 0.041 119.801 119.800 -0.067 0.000 2.170 160 Q HA -0.075 4.269 4.340 0.008 0.000 0.203 160 Q C 2.166 178.082 176.000 -0.140 0.000 0.976 160 Q CA 1.564 57.297 55.803 -0.117 0.000 0.858 160 Q CB 0.175 28.940 28.738 0.045 0.000 0.907 160 Q HN 0.327 nan 8.270 nan 0.000 0.433 161 S N -0.977 114.641 115.700 -0.137 0.000 2.603 161 S HA 0.152 4.627 4.470 0.008 0.000 0.220 161 S C 1.137 175.651 174.600 -0.143 0.000 0.967 161 S CA 0.535 58.678 58.200 -0.096 0.000 0.920 161 S CB 0.643 63.795 63.200 -0.079 0.000 0.773 161 S HN 0.642 nan 8.310 nan 0.000 0.529 162 G N 0.266 108.954 108.800 -0.187 0.000 2.157 162 G HA2 -0.250 3.715 3.960 0.008 0.000 0.239 162 G HA3 -0.250 3.715 3.960 0.008 0.000 0.239 162 G C -0.094 174.625 174.900 -0.302 0.000 0.982 162 G CA -0.158 44.782 45.100 -0.266 0.000 0.650 162 G HN 0.478 nan 8.290 nan 0.000 0.527 163 Y N 0.000 120.300 120.300 0.000 0.000 2.660 163 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 163 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 163 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758