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 2j88_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGI LQPSQTLSLT cSFSGFSLST SGMSWIRQPS GKGLEWLAHI DATA SEQUENCE YWDDDKRYNP SLKSRLTISK DTSRNQVFLK VDTADTATYY cTLYYGSVDY DATA SEQUENCE WGQGTSVTVS SAKTTPPSVY XXXXXXXXXX XXXXXXGCLV KGYFPEPVTV DATA SEQUENCE TWNSGXXXXX XHTFPAVLQS DLYTLSSSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.027 176.094 -0.112 0.000 1.182 2 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 2 V CB 0.000 31.479 31.823 -0.573 0.000 1.184 3 T N 2.445 116.944 114.554 -0.091 0.000 2.933 3 T HA 0.882 5.232 4.350 -0.000 0.000 0.305 3 T C -1.394 173.214 174.700 -0.153 0.000 1.092 3 T CA -0.708 61.345 62.100 -0.078 0.000 1.008 3 T CB 2.161 71.008 68.868 -0.036 0.000 1.102 3 T HN 0.332 nan 8.240 nan 0.000 0.469 4 L N 1.536 122.639 121.223 -0.200 0.000 2.362 4 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 4 L C -0.183 176.539 176.870 -0.248 0.000 0.998 4 L CA -0.617 53.987 54.840 -0.393 0.000 0.820 4 L CB 2.264 44.044 42.059 -0.465 0.000 1.270 4 L HN 0.683 nan 8.230 nan 0.000 0.415 5 K N 1.613 121.856 120.400 -0.261 0.000 2.502 5 K HA 0.526 4.846 4.320 -0.000 0.000 0.254 5 K C -0.796 175.747 176.600 -0.096 0.000 0.947 5 K CA -0.841 55.373 56.287 -0.123 0.000 0.834 5 K CB 1.600 34.060 32.500 -0.067 0.000 1.112 5 K HN 0.627 nan 8.250 nan 0.000 0.427 6 E N 1.037 121.224 120.200 -0.022 0.000 2.354 6 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 6 E C -0.003 176.653 176.600 0.094 0.000 1.036 6 E CA -0.167 56.291 56.400 0.096 0.000 0.876 6 E CB 1.076 30.882 29.700 0.176 0.000 1.009 6 E HN 0.621 nan 8.360 nan 0.000 0.416 7 S N 0.572 116.349 115.700 0.127 0.000 2.549 7 S HA 0.911 5.381 4.470 -0.000 0.000 0.280 7 S C -0.150 174.488 174.600 0.063 0.000 1.109 7 S CA -0.535 57.713 58.200 0.080 0.000 0.905 7 S CB 2.126 65.368 63.200 0.069 0.000 1.081 7 S HN 0.616 nan 8.310 nan 0.000 0.477 8 G N 0.575 109.388 108.800 0.023 0.000 2.682 8 G HA2 0.677 4.637 3.960 -0.000 0.000 0.303 8 G HA3 0.677 4.637 3.960 -0.000 0.000 0.303 8 G C -2.285 172.604 174.900 -0.018 0.000 1.341 8 G CA -0.833 44.255 45.100 -0.020 0.000 0.784 8 G HN 0.584 nan 8.290 nan 0.000 0.497 9 P HA 0.134 nan 4.420 nan 0.000 0.220 9 P C 1.489 178.788 177.300 -0.001 0.000 1.152 9 P CA 1.934 65.022 63.100 -0.019 0.000 0.812 9 P CB 0.438 32.119 31.700 -0.031 0.000 0.792 10 G N 0.129 108.928 108.800 -0.001 0.000 3.586 10 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.212 10 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.212 10 G C 0.039 174.959 174.900 0.033 0.000 1.411 10 G CA 0.111 45.219 45.100 0.013 0.000 0.898 10 G HN 0.598 nan 8.290 nan 0.000 0.575 11 I N 2.047 122.647 120.570 0.051 0.000 2.686 11 I HA 0.831 5.001 4.170 -0.000 0.000 0.295 11 I C -1.163 174.999 176.117 0.076 0.000 1.114 11 I CA -0.255 61.105 61.300 0.099 0.000 1.038 11 I CB 1.340 39.447 38.000 0.178 0.000 1.238 11 I HN 1.408 nan 8.210 nan 0.000 0.420 12 L N 3.883 125.151 121.223 0.075 0.000 2.600 12 L HA 0.664 5.004 4.340 -0.000 0.000 0.257 12 L C -0.769 176.122 176.870 0.035 0.000 1.048 12 L CA -0.969 53.894 54.840 0.038 0.000 0.869 12 L CB 1.061 43.121 42.059 0.001 0.000 1.482 12 L HN 0.726 nan 8.230 nan 0.000 0.408 13 Q N 0.665 120.470 119.800 0.009 0.000 2.230 13 Q HA 0.508 4.848 4.340 -0.000 0.000 0.248 13 Q C -2.327 173.666 176.000 -0.011 0.000 0.915 13 Q CA -1.688 54.111 55.803 -0.006 0.000 0.900 13 Q CB 1.263 29.990 28.738 -0.019 0.000 1.229 13 Q HN 0.437 nan 8.270 nan 0.000 0.439 14 P HA -0.190 nan 4.420 nan 0.000 0.261 14 P C 0.085 177.374 177.300 -0.020 0.000 1.165 14 P CA 1.313 64.404 63.100 -0.015 0.000 0.759 14 P CB 0.431 32.118 31.700 -0.021 0.000 0.772 15 S N 0.142 115.831 115.700 -0.020 0.000 2.205 15 S HA -0.195 4.275 4.470 -0.000 0.000 0.252 15 S C 0.270 174.852 174.600 -0.029 0.000 1.223 15 S CA 0.432 58.618 58.200 -0.024 0.000 1.349 15 S CB -2.080 61.106 63.200 -0.024 0.000 1.671 15 S HN 0.537 nan 8.310 nan 0.000 0.604 16 Q N 1.322 121.104 119.800 -0.030 0.000 2.318 16 Q HA 0.558 4.898 4.340 -0.000 0.000 0.222 16 Q C -0.343 175.628 176.000 -0.048 0.000 1.003 16 Q CA 0.153 55.934 55.803 -0.036 0.000 0.936 16 Q CB 0.700 29.418 28.738 -0.032 0.000 1.204 16 Q HN 0.433 nan 8.270 nan 0.000 0.524 17 T N 1.605 116.124 114.554 -0.058 0.000 2.771 17 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 17 T C -0.193 174.449 174.700 -0.097 0.000 0.954 17 T CA -0.467 61.587 62.100 -0.077 0.000 1.045 17 T CB 0.274 69.096 68.868 -0.077 0.000 0.917 17 T HN 0.308 nan 8.240 nan 0.000 0.484 18 L N 3.255 124.402 121.223 -0.127 0.000 2.367 18 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 18 L C -0.109 176.645 176.870 -0.193 0.000 1.129 18 L CA 0.016 54.748 54.840 -0.180 0.000 0.839 18 L CB 0.784 42.685 42.059 -0.263 0.000 1.133 18 L HN 0.623 nan 8.230 nan 0.000 0.453 19 S N 6.259 121.852 115.700 -0.179 0.000 2.733 19 S HA 0.527 4.997 4.470 -0.000 0.000 0.307 19 S C -0.541 173.967 174.600 -0.155 0.000 1.127 19 S CA -0.534 57.569 58.200 -0.161 0.000 1.097 19 S CB 1.077 64.204 63.200 -0.122 0.000 1.003 19 S HN 0.422 nan 8.310 nan 0.000 0.477 20 L N 2.730 123.820 121.223 -0.221 0.000 2.329 20 L HA 0.624 4.964 4.340 -0.000 0.000 0.279 20 L C -0.087 176.817 176.870 0.058 0.000 1.014 20 L CA -0.480 54.237 54.840 -0.205 0.000 0.814 20 L CB 1.965 43.661 42.059 -0.604 0.000 1.257 20 L HN 0.445 nan 8.230 nan 0.000 0.424 21 T N 0.996 115.694 114.554 0.240 0.000 2.807 21 T HA 0.285 4.635 4.350 -0.000 0.000 0.279 21 T C -0.885 174.034 174.700 0.366 0.000 0.993 21 T CA -0.362 61.970 62.100 0.387 0.000 0.970 21 T CB 1.662 70.737 68.868 0.346 0.000 0.950 21 T HN 0.589 nan 8.240 nan 0.000 0.441 22 c N 3.129 121.915 118.600 0.310 0.000 2.351 22 c HA 0.776 5.346 4.570 -0.000 0.000 0.326 22 c C 0.061 174.081 174.090 -0.116 0.000 1.272 22 c CA -0.211 56.108 56.329 -0.017 0.000 1.650 22 c CB -0.174 42.183 42.510 -0.254 0.000 2.257 22 c HN 0.886 nan 8.230 nan 0.000 0.505 23 S N 4.224 119.770 115.700 -0.257 0.000 2.500 23 S HA 0.753 5.223 4.470 -0.000 0.000 0.301 23 S C -1.150 173.258 174.600 -0.319 0.000 1.092 23 S CA -0.203 57.922 58.200 -0.126 0.000 1.030 23 S CB 0.837 64.021 63.200 -0.027 0.000 1.031 23 S HN 0.625 nan 8.310 nan 0.000 0.483 24 F N 1.293 121.214 119.950 -0.049 0.000 2.469 24 F HA 0.591 5.118 4.527 -0.000 0.000 0.332 24 F C 0.724 176.508 175.800 -0.027 0.000 1.103 24 F CA -0.500 57.468 58.000 -0.054 0.000 0.979 24 F CB 1.958 40.934 39.000 -0.040 0.000 1.137 24 F HN 0.365 nan 8.300 nan 0.000 0.463 25 S N 0.383 116.152 115.700 0.113 0.000 2.542 25 S HA 0.595 5.065 4.470 -0.000 0.000 0.293 25 S C 0.361 175.004 174.600 0.073 0.000 1.089 25 S CA -0.298 57.946 58.200 0.073 0.000 0.961 25 S CB 1.682 64.897 63.200 0.025 0.000 1.062 25 S HN 1.129 nan 8.310 nan 0.000 0.483 26 G N 0.879 109.712 108.800 0.056 0.000 2.179 26 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 26 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 26 G C -0.286 174.677 174.900 0.106 0.000 1.010 26 G CA 0.583 45.711 45.100 0.047 0.000 0.736 26 G HN 0.696 nan 8.290 nan 0.000 0.513 27 F N -0.152 119.739 119.950 -0.099 0.000 2.669 27 F HA 0.560 5.087 4.527 0.000 0.000 0.315 27 F C -0.290 175.411 175.800 -0.164 0.000 1.109 27 F CA -0.250 57.653 58.000 -0.163 0.000 1.028 27 F CB 1.467 40.344 39.000 -0.205 0.000 1.287 27 F HN 0.296 nan 8.300 nan 0.000 0.452 28 S N 5.119 120.470 115.700 -0.583 0.000 2.525 28 S HA 0.516 4.986 4.470 -0.000 0.000 0.290 28 S C 0.557 174.947 174.600 -0.349 0.000 1.152 28 S CA -0.656 57.324 58.200 -0.367 0.000 1.072 28 S CB 1.104 64.096 63.200 -0.346 0.000 1.027 28 S HN 0.751 nan 8.310 nan 0.000 0.500 29 L N 3.800 124.898 121.223 -0.209 0.000 2.554 29 L HA 0.148 4.488 4.340 -0.000 0.000 0.226 29 L C 2.727 179.562 176.870 -0.059 0.000 1.137 29 L CA 0.931 55.670 54.840 -0.167 0.000 0.863 29 L CB -0.715 41.193 42.059 -0.252 0.000 0.985 29 L HN 0.875 nan 8.230 nan 0.000 0.451 30 S N -0.591 115.055 115.700 -0.089 0.000 2.489 30 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 30 S C 1.359 175.935 174.600 -0.040 0.000 0.995 30 S CA 0.694 58.885 58.200 -0.016 0.000 0.934 30 S CB -0.310 62.864 63.200 -0.043 0.000 0.771 30 S HN 0.244 nan 8.310 nan 0.000 0.522 31 T N 2.293 116.730 114.554 -0.195 0.000 2.829 31 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 31 T C 0.385 174.921 174.700 -0.273 0.000 0.970 31 T CA 0.061 61.986 62.100 -0.292 0.000 1.168 31 T CB -0.097 68.407 68.868 -0.607 0.000 0.911 31 T HN 0.333 nan 8.240 nan 0.000 0.535 32 S N 3.521 118.985 115.700 -0.394 0.000 2.558 32 S HA 0.374 4.844 4.470 -0.000 0.000 0.288 32 S C 1.569 175.652 174.600 -0.863 0.000 1.318 32 S CA 0.832 58.461 58.200 -0.952 0.000 1.056 32 S CB -0.380 62.481 63.200 -0.564 0.000 0.853 32 S HN 1.612 nan 8.310 nan 0.000 0.505 33 G N 3.288 111.010 108.800 -1.797 0.000 2.143 33 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 33 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 33 G C 0.007 174.948 174.900 0.068 0.000 0.981 33 G CA 0.509 45.138 45.100 -0.784 0.000 0.665 33 G HN 0.799 nan 8.290 nan 0.000 0.528 34 M N 0.307 120.066 119.600 0.265 0.000 2.494 34 M HA 0.811 5.291 4.480 -0.000 0.000 0.300 34 M C -0.207 176.399 176.300 0.509 0.000 1.189 34 M CA -0.175 55.407 55.300 0.470 0.000 0.982 34 M CB 1.821 34.649 32.600 0.380 0.000 1.534 34 M HN 0.360 nan 8.290 nan 0.000 0.488 35 S N 0.571 116.192 115.700 -0.131 0.000 2.578 35 S HA 0.573 5.043 4.470 -0.000 0.000 0.272 35 S C -2.535 172.016 174.600 -0.082 0.000 1.145 35 S CA -0.556 57.714 58.200 0.116 0.000 0.835 35 S CB 1.056 64.566 63.200 0.516 0.000 1.104 35 S HN 0.755 nan 8.310 nan 0.000 0.458 36 W N 2.727 124.086 121.300 0.099 0.000 2.471 36 W HA 0.740 5.400 4.660 -0.000 0.000 0.318 36 W C -0.574 175.996 176.519 0.085 0.000 1.034 36 W CA -0.332 57.059 57.345 0.075 0.000 1.224 36 W CB 1.139 30.630 29.460 0.051 0.000 1.335 36 W HN 0.419 nan 8.180 nan 0.000 0.452 37 I N 3.718 124.540 120.570 0.419 0.000 2.892 37 I HA 0.597 4.767 4.170 -0.000 0.000 0.306 37 I C -0.212 176.128 176.117 0.372 0.000 1.078 37 I CA -1.306 60.216 61.300 0.370 0.000 1.032 37 I CB 2.193 40.411 38.000 0.365 0.000 1.229 37 I HN 0.399 nan 8.210 nan 0.000 0.435 38 R N 3.141 123.760 120.500 0.199 0.000 2.799 38 R HA 0.756 5.096 4.340 -0.000 0.000 0.270 38 R C -1.501 174.826 176.300 0.045 0.000 1.010 38 R CA -0.955 55.103 56.100 -0.070 0.000 0.916 38 R CB 1.928 31.826 30.300 -0.670 0.000 1.228 38 R HN 0.585 nan 8.270 nan 0.000 0.469 39 Q N 1.679 121.469 119.800 -0.015 0.000 2.406 39 Q HA 0.391 4.731 4.340 -0.000 0.000 0.244 39 Q C -2.710 173.292 176.000 0.004 0.000 0.884 39 Q CA -1.960 53.883 55.803 0.068 0.000 0.813 39 Q CB 2.677 31.548 28.738 0.222 0.000 1.368 39 Q HN 0.485 nan 8.270 nan 0.000 0.439 40 P HA 0.102 nan 4.420 nan 0.000 0.275 40 P C -0.638 176.688 177.300 0.043 0.000 1.228 40 P CA -0.170 62.941 63.100 0.019 0.000 0.786 40 P CB 1.180 32.897 31.700 0.028 0.000 0.927 41 S N 1.469 117.198 115.700 0.048 0.000 2.546 41 S HA 0.305 4.775 4.470 -0.000 0.000 0.290 41 S C 1.484 176.117 174.600 0.055 0.000 1.290 41 S CA 1.348 59.579 58.200 0.052 0.000 1.069 41 S CB -1.008 62.222 63.200 0.050 0.000 0.846 41 S HN 0.895 nan 8.310 nan 0.000 0.495 42 G N 3.069 111.900 108.800 0.051 0.000 2.143 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 42 G C -0.078 174.850 174.900 0.046 0.000 0.991 42 G CA 0.505 45.634 45.100 0.048 0.000 0.689 42 G HN 0.618 nan 8.290 nan 0.000 0.522 43 K N -1.041 119.388 120.400 0.048 0.000 2.318 43 K HA 0.650 4.970 4.320 -0.000 0.000 0.265 43 K C 0.820 177.452 176.600 0.054 0.000 1.055 43 K CA -0.605 55.710 56.287 0.048 0.000 0.896 43 K CB 1.024 33.552 32.500 0.047 0.000 1.479 43 K HN 0.319 nan 8.250 nan 0.000 0.449 44 G N 0.472 109.305 108.800 0.056 0.000 2.653 44 G HA2 0.341 4.301 3.960 -0.000 0.000 0.265 44 G HA3 0.341 4.301 3.960 -0.000 0.000 0.265 44 G C -0.318 174.635 174.900 0.089 0.000 1.237 44 G CA -0.630 44.510 45.100 0.066 0.000 0.946 44 G HN 0.286 nan 8.290 nan 0.000 0.522 45 L N -0.407 120.881 121.223 0.109 0.000 2.375 45 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 45 L C 0.294 177.265 176.870 0.168 0.000 1.107 45 L CA -0.233 54.703 54.840 0.159 0.000 0.806 45 L CB 1.440 43.614 42.059 0.192 0.000 1.146 45 L HN 0.548 nan 8.230 nan 0.000 0.447 46 E N 1.777 122.090 120.200 0.187 0.000 2.244 46 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 46 E C -1.574 175.181 176.600 0.259 0.000 0.884 46 E CA -0.739 55.775 56.400 0.190 0.000 0.777 46 E CB 1.286 31.052 29.700 0.109 0.000 1.197 46 E HN 0.446 nan 8.360 nan 0.000 0.416 47 W N 6.422 127.805 121.300 0.138 0.000 2.238 47 W HA 0.242 4.902 4.660 -0.000 0.000 0.321 47 W C -0.563 176.060 176.519 0.174 0.000 1.293 47 W CA -0.082 57.358 57.345 0.157 0.000 1.204 47 W CB 0.554 30.089 29.460 0.126 0.000 1.167 47 W HN 0.658 nan 8.180 nan 0.000 0.553 48 L N 4.201 124.993 121.223 -0.719 0.000 2.488 48 L HA 0.574 4.914 4.340 -0.000 0.000 0.186 48 L C 0.878 177.110 176.870 -1.064 0.000 1.124 48 L CA 0.239 54.725 54.840 -0.591 0.000 0.838 48 L CB -0.882 41.103 42.059 -0.123 0.000 1.107 48 L HN 0.496 nan 8.230 nan 0.000 0.494 49 A N -1.945 120.345 122.820 -0.884 0.000 2.593 49 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 49 A C -1.754 175.890 177.584 0.101 0.000 1.126 49 A CA -0.341 51.399 52.037 -0.495 0.000 0.695 49 A CB 1.518 20.447 19.000 -0.118 0.000 1.290 49 A HN 0.246 nan 8.150 nan 0.000 0.414 50 H N 0.076 119.237 119.070 0.153 0.000 2.930 50 H HA 0.722 5.278 4.556 0.000 0.000 0.371 50 H C -2.018 173.286 175.328 -0.040 0.000 1.169 50 H CA -0.327 55.828 56.048 0.178 0.000 1.157 50 H CB 1.784 31.700 29.762 0.257 0.000 1.789 50 H HN 0.731 nan 8.280 nan 0.000 0.547 51 I N 4.033 124.387 120.570 -0.360 0.000 2.619 51 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 51 I C -1.439 174.508 176.117 -0.283 0.000 1.100 51 I CA -0.613 60.580 61.300 -0.179 0.000 1.043 51 I CB 1.756 39.717 38.000 -0.066 0.000 1.239 51 I HN 0.466 nan 8.210 nan 0.000 0.420 52 Y N 4.521 124.839 120.300 0.030 0.000 2.488 52 Y HA 0.185 4.734 4.550 -0.000 0.000 0.325 52 Y C 0.588 176.505 175.900 0.027 0.000 1.204 52 Y CA -0.048 58.108 58.100 0.093 0.000 1.229 52 Y CB 0.728 39.161 38.460 -0.043 0.000 1.274 52 Y HN 0.743 nan 8.280 nan 0.000 0.493 53 W N 0.563 121.992 121.300 0.215 0.000 2.341 53 W HA -0.201 4.459 4.660 -0.000 0.000 0.283 53 W C 0.578 177.150 176.519 0.088 0.000 1.215 53 W CA 1.531 58.941 57.345 0.107 0.000 1.211 53 W CB -0.329 29.195 29.460 0.107 0.000 1.131 53 W HN 0.516 nan 8.180 nan 0.000 0.552 54 D N -0.392 119.550 120.400 -0.763 0.000 2.491 54 D HA 0.030 4.670 4.640 -0.000 0.000 0.228 54 D C 0.356 176.503 176.300 -0.256 0.000 1.183 54 D CA 0.459 54.128 54.000 -0.553 0.000 0.827 54 D CB -0.819 39.501 40.800 -0.801 0.000 0.989 54 D HN 0.267 nan 8.370 nan 0.000 0.494 55 D N -0.653 119.670 120.400 -0.128 0.000 3.006 55 D HA -0.201 4.439 4.640 -0.000 0.000 0.205 55 D C -0.776 175.516 176.300 -0.012 0.000 1.075 55 D CA 0.927 54.905 54.000 -0.037 0.000 1.000 55 D CB -1.097 39.690 40.800 -0.021 0.000 1.097 55 D HN 0.420 nan 8.370 nan 0.000 0.426 56 D N 0.622 121.007 120.400 -0.025 0.000 2.351 56 D HA 0.339 4.979 4.640 -0.000 0.000 0.251 56 D C -0.129 176.263 176.300 0.152 0.000 1.137 56 D CA 0.407 54.431 54.000 0.039 0.000 0.879 56 D CB 0.549 41.329 40.800 -0.034 0.000 1.181 56 D HN 0.155 nan 8.370 nan 0.000 0.448 57 K N 2.969 123.427 120.400 0.096 0.000 2.328 57 K HA 0.597 4.917 4.320 -0.000 0.000 0.246 57 K C -0.374 176.225 176.600 -0.001 0.000 0.955 57 K CA -1.047 55.239 56.287 -0.002 0.000 0.817 57 K CB 1.926 34.356 32.500 -0.117 0.000 1.208 57 K HN 0.249 nan 8.250 nan 0.000 0.432 58 R N 1.772 122.235 120.500 -0.063 0.000 2.686 58 R HA 0.438 4.778 4.340 -0.000 0.000 0.283 58 R C -1.274 174.984 176.300 -0.070 0.000 0.978 58 R CA -0.823 55.342 56.100 0.108 0.000 0.897 58 R CB 1.182 31.698 30.300 0.360 0.000 1.192 58 R HN 0.568 nan 8.270 nan 0.000 0.457 59 Y N 0.012 120.486 120.300 0.290 0.000 2.512 59 Y HA 0.271 4.820 4.550 -0.000 0.000 0.348 59 Y C 0.439 176.390 175.900 0.085 0.000 0.990 59 Y CA -1.087 57.038 58.100 0.041 0.000 1.033 59 Y CB 1.738 40.213 38.460 0.025 0.000 1.259 59 Y HN 0.423 nan 8.280 nan 0.000 0.461 60 N N 4.555 123.258 118.700 0.006 0.000 2.401 60 N HA 0.162 4.902 4.740 -0.000 0.000 0.255 60 N C -1.957 173.643 175.510 0.149 0.000 1.110 60 N CA -2.057 51.089 53.050 0.160 0.000 0.949 60 N CB 1.184 39.681 38.487 0.017 0.000 1.110 60 N HN 0.310 nan 8.380 nan 0.000 0.490 61 P HA -0.083 nan 4.420 nan 0.000 0.230 61 P C 1.197 178.544 177.300 0.079 0.000 1.158 61 P CA 0.532 63.700 63.100 0.114 0.000 0.769 61 P CB 0.353 32.124 31.700 0.117 0.000 0.807 62 S N -0.241 115.513 115.700 0.091 0.000 2.387 62 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 62 S C 1.742 176.367 174.600 0.042 0.000 1.035 62 S CA 0.799 59.040 58.200 0.068 0.000 1.014 62 S CB -0.682 62.569 63.200 0.085 0.000 0.836 62 S HN -0.014 nan 8.310 nan 0.000 0.466 63 L N 0.469 121.710 121.223 0.030 0.000 2.492 63 L HA 0.226 4.566 4.340 -0.000 0.000 0.223 63 L C 1.112 177.970 176.870 -0.019 0.000 1.132 63 L CA 0.969 55.810 54.840 0.003 0.000 0.850 63 L CB -1.070 40.981 42.059 -0.013 0.000 0.966 63 L HN 0.379 nan 8.230 nan 0.000 0.454 64 K N 0.303 120.694 120.400 -0.016 0.000 3.162 64 K HA -0.183 4.137 4.320 -0.000 0.000 0.268 64 K C -0.010 176.566 176.600 -0.041 0.000 1.062 64 K CA 0.444 56.720 56.287 -0.018 0.000 0.769 64 K CB -1.346 31.152 32.500 -0.002 0.000 1.274 64 K HN 0.102 nan 8.250 nan 0.000 0.478 65 S N 0.130 115.785 115.700 -0.075 0.000 2.577 65 S HA 0.364 4.834 4.470 -0.000 0.000 0.294 65 S C 0.501 175.009 174.600 -0.154 0.000 1.161 65 S CA -0.822 57.303 58.200 -0.125 0.000 1.143 65 S CB 0.550 63.642 63.200 -0.181 0.000 0.991 65 S HN 0.359 nan 8.310 nan 0.000 0.475 66 R N 2.890 123.319 120.500 -0.118 0.000 2.320 66 R HA 0.269 4.609 4.340 -0.000 0.000 0.211 66 R C -0.168 176.054 176.300 -0.129 0.000 0.931 66 R CA 0.255 56.292 56.100 -0.105 0.000 1.071 66 R CB -0.049 30.211 30.300 -0.066 0.000 1.025 66 R HN 0.438 nan 8.270 nan 0.000 0.495 67 L N 0.499 121.610 121.223 -0.186 0.000 2.322 67 L HA 0.419 4.759 4.340 -0.000 0.000 0.279 67 L C -0.169 176.568 176.870 -0.220 0.000 1.036 67 L CA -0.523 54.221 54.840 -0.160 0.000 0.807 67 L CB 2.035 44.050 42.059 -0.072 0.000 1.226 67 L HN -0.114 nan 8.230 nan 0.000 0.433 68 T N 3.144 117.676 114.554 -0.037 0.000 2.928 68 T HA 0.500 4.849 4.350 -0.000 0.000 0.296 68 T C -0.609 174.218 174.700 0.212 0.000 1.000 68 T CA -0.318 61.841 62.100 0.098 0.000 0.989 68 T CB 1.996 70.880 68.868 0.026 0.000 1.005 68 T HN 0.382 nan 8.240 nan 0.000 0.442 69 I N 3.362 124.154 120.570 0.370 0.000 2.412 69 I HA 0.722 4.892 4.170 -0.000 0.000 0.296 69 I C -0.147 176.103 176.117 0.222 0.000 0.987 69 I CA -0.023 61.424 61.300 0.245 0.000 1.180 69 I CB 1.069 39.174 38.000 0.175 0.000 1.340 69 I HN 0.883 nan 8.210 nan 0.000 0.455 70 S N 6.176 122.021 115.700 0.242 0.000 2.643 70 S HA 0.697 5.167 4.470 -0.000 0.000 0.270 70 S C -1.376 173.337 174.600 0.188 0.000 1.166 70 S CA -0.937 57.396 58.200 0.222 0.000 0.815 70 S CB 2.098 65.452 63.200 0.256 0.000 1.139 70 S HN 0.739 nan 8.310 nan 0.000 0.472 71 K N -0.192 120.287 120.400 0.132 0.000 2.536 71 K HA 0.713 5.033 4.320 -0.000 0.000 0.269 71 K C -2.245 174.392 176.600 0.061 0.000 0.965 71 K CA -0.761 55.520 56.287 -0.010 0.000 0.860 71 K CB 1.984 34.464 32.500 -0.034 0.000 1.423 71 K HN 0.496 nan 8.250 nan 0.000 0.438 72 D N 1.416 121.813 120.400 -0.005 0.000 2.473 72 D HA 0.268 4.908 4.640 -0.000 0.000 0.253 72 D C 0.652 176.962 176.300 0.016 0.000 1.233 72 D CA -0.186 53.861 54.000 0.079 0.000 0.908 72 D CB 1.819 42.745 40.800 0.209 0.000 1.170 72 D HN 0.827 nan 8.370 nan 0.000 0.558 73 T N 1.187 115.750 114.554 0.015 0.000 2.746 73 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 73 T C 1.649 176.348 174.700 -0.001 0.000 1.039 73 T CA 2.448 64.543 62.100 -0.008 0.000 1.142 73 T CB -0.153 68.717 68.868 0.004 0.000 0.866 73 T HN 0.393 nan 8.240 nan 0.000 0.444 74 S N 0.440 116.153 115.700 0.022 0.000 2.383 74 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 74 S C 2.257 176.878 174.600 0.036 0.000 1.026 74 S CA 1.101 59.316 58.200 0.025 0.000 0.981 74 S CB -0.197 63.023 63.200 0.033 0.000 0.818 74 S HN 0.445 nan 8.310 nan 0.000 0.472 75 R N 1.107 121.641 120.500 0.057 0.000 2.193 75 R HA 0.233 4.573 4.340 -0.000 0.000 0.213 75 R C 0.545 176.877 176.300 0.055 0.000 1.055 75 R CA 0.563 56.709 56.100 0.076 0.000 0.995 75 R CB -1.625 28.758 30.300 0.138 0.000 0.893 75 R HN 0.716 nan 8.270 nan 0.000 0.459 76 N N 0.896 119.609 118.700 0.022 0.000 2.738 76 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 76 N C -1.032 174.519 175.510 0.068 0.000 1.047 76 N CA 0.937 53.995 53.050 0.012 0.000 0.707 76 N CB -0.933 37.577 38.487 0.037 0.000 0.937 76 N HN 0.626 nan 8.380 nan 0.000 0.545 77 Q N -1.190 118.589 119.800 -0.036 0.000 2.456 77 Q HA 0.720 5.060 4.340 -0.000 0.000 0.283 77 Q C -0.786 174.998 176.000 -0.360 0.000 1.084 77 Q CA -0.849 54.889 55.803 -0.108 0.000 0.801 77 Q CB 2.543 31.146 28.738 -0.225 0.000 1.434 77 Q HN 0.028 nan 8.270 nan 0.000 0.419 78 V N 1.498 121.266 119.914 -0.242 0.000 2.769 78 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 78 V C -1.251 174.726 176.094 -0.195 0.000 1.061 78 V CA -0.607 61.580 62.300 -0.189 0.000 0.931 78 V CB 1.289 33.204 31.823 0.153 0.000 1.010 78 V HN 0.543 nan 8.190 nan 0.000 0.433 79 F N 3.716 123.866 119.950 0.332 0.000 2.546 79 F HA 0.776 5.303 4.527 -0.000 0.000 0.320 79 F C -0.449 175.384 175.800 0.056 0.000 1.076 79 F CA -1.055 57.058 58.000 0.189 0.000 0.928 79 F CB 1.817 40.867 39.000 0.084 0.000 1.189 79 F HN 0.257 nan 8.300 nan 0.000 0.465 80 L N 3.620 124.783 121.223 -0.101 0.000 2.381 80 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 80 L C -1.062 175.642 176.870 -0.277 0.000 0.988 80 L CA -0.525 54.075 54.840 -0.400 0.000 0.824 80 L CB 1.254 42.593 42.059 -1.200 0.000 1.263 80 L HN 0.426 nan 8.230 nan 0.000 0.410 81 K N 4.160 124.465 120.400 -0.159 0.000 2.156 81 K HA 0.896 5.216 4.320 -0.000 0.000 0.250 81 K C -1.267 175.240 176.600 -0.155 0.000 0.955 81 K CA -0.678 55.520 56.287 -0.149 0.000 0.855 81 K CB 2.576 35.020 32.500 -0.094 0.000 1.101 81 K HN 0.566 nan 8.250 nan 0.000 0.434 82 V N -1.517 118.382 119.914 -0.025 0.000 2.963 82 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 82 V C -1.533 174.561 176.094 -0.000 0.000 1.559 82 V CA -1.052 61.243 62.300 -0.010 0.000 0.959 82 V CB 1.894 33.708 31.823 -0.014 0.000 1.202 82 V HN 0.746 nan 8.190 nan 0.000 0.447 83 D N 1.806 122.214 120.400 0.013 0.000 2.585 83 D HA 0.636 5.276 4.640 -0.000 0.000 0.254 83 D C 1.434 177.753 176.300 0.031 0.000 1.067 83 D CA 0.462 54.470 54.000 0.013 0.000 1.090 83 D CB 2.575 43.379 40.800 0.008 0.000 1.408 83 D HN 1.001 nan 8.370 nan 0.000 0.554 84 T N -1.572 112.998 114.554 0.026 0.000 2.849 84 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 84 T C 1.617 176.350 174.700 0.055 0.000 1.066 84 T CA 1.372 63.496 62.100 0.041 0.000 1.130 84 T CB -0.340 68.541 68.868 0.022 0.000 0.864 84 T HN 0.324 nan 8.240 nan 0.000 0.481 85 A N 1.480 124.328 122.820 0.046 0.000 2.209 85 A HA 0.029 4.348 4.320 -0.000 0.000 0.212 85 A C 1.874 179.498 177.584 0.067 0.000 1.158 85 A CA 1.037 53.104 52.037 0.050 0.000 0.742 85 A CB -0.349 18.674 19.000 0.038 0.000 0.790 85 A HN 0.563 nan 8.150 nan 0.000 0.472 86 D N -0.288 120.165 120.400 0.089 0.000 2.339 86 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 86 D C -0.111 176.313 176.300 0.206 0.000 1.050 86 D CA 0.352 54.441 54.000 0.149 0.000 0.856 86 D CB 0.051 40.935 40.800 0.139 0.000 0.922 86 D HN 0.163 nan 8.370 nan 0.000 0.518 87 T N 1.614 116.256 114.554 0.146 0.000 2.817 87 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 87 T C 0.211 174.980 174.700 0.116 0.000 0.958 87 T CA 0.082 62.277 62.100 0.158 0.000 1.157 87 T CB 0.845 69.796 68.868 0.139 0.000 0.898 87 T HN 0.166 nan 8.240 nan 0.000 0.536 88 A N 2.930 125.831 122.820 0.135 0.000 2.490 88 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 88 A C -0.130 177.466 177.584 0.020 0.000 1.047 88 A CA -0.862 51.164 52.037 -0.018 0.000 0.632 88 A CB 0.749 19.587 19.000 -0.270 0.000 1.323 88 A HN 0.685 nan 8.150 nan 0.000 0.448 89 T N -0.169 114.336 114.554 -0.081 0.000 2.799 89 T HA 0.644 4.994 4.350 -0.000 0.000 0.286 89 T C -1.239 173.309 174.700 -0.253 0.000 0.973 89 T CA 0.043 62.080 62.100 -0.105 0.000 1.035 89 T CB -0.087 68.674 68.868 -0.178 0.000 0.932 89 T HN 0.469 nan 8.240 nan 0.000 0.469 90 Y N 3.552 123.761 120.300 -0.151 0.000 2.341 90 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 90 Y C -0.484 175.407 175.900 -0.016 0.000 1.014 90 Y CA -0.870 57.242 58.100 0.019 0.000 1.111 90 Y CB 1.204 39.737 38.460 0.121 0.000 1.194 90 Y HN 0.624 nan 8.280 nan 0.000 0.462 91 Y N 1.735 122.281 120.300 0.410 0.000 2.409 91 Y HA 0.531 5.081 4.550 0.000 0.000 0.339 91 Y C 0.170 176.081 175.900 0.019 0.000 1.033 91 Y CA -1.400 56.851 58.100 0.251 0.000 1.094 91 Y CB 1.189 39.841 38.460 0.320 0.000 1.210 91 Y HN 0.679 nan 8.280 nan 0.000 0.456 92 c N -0.036 118.414 118.600 -0.251 0.000 2.366 92 c HA 0.933 5.503 4.570 -0.000 0.000 0.345 92 c C -0.135 173.630 174.090 -0.540 0.000 1.209 92 c CA -0.552 55.296 56.329 -0.802 0.000 2.050 92 c CB 0.656 42.333 42.510 -1.390 0.000 2.359 92 c HN 0.852 nan 8.230 nan 0.000 0.527 93 T N 2.815 117.010 114.554 -0.599 0.000 2.893 93 T HA 0.626 4.976 4.350 -0.000 0.000 0.293 93 T C -1.028 173.340 174.700 -0.553 0.000 1.027 93 T CA -0.307 61.340 62.100 -0.754 0.000 0.988 93 T CB 1.520 69.688 68.868 -1.168 0.000 1.043 93 T HN 0.831 nan 8.240 nan 0.000 0.461 94 L N 3.131 124.033 121.223 -0.536 0.000 2.346 94 L HA 0.698 5.038 4.340 -0.000 0.000 0.276 94 L C -1.893 174.719 176.870 -0.429 0.000 1.006 94 L CA -0.649 54.006 54.840 -0.308 0.000 0.817 94 L CB 0.901 42.870 42.059 -0.150 0.000 1.272 94 L HN 0.674 nan 8.230 nan 0.000 0.421 95 Y N 5.082 125.410 120.300 0.046 0.000 2.331 95 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 95 Y C -1.249 174.786 175.900 0.225 0.000 0.960 95 Y CA -0.559 57.605 58.100 0.106 0.000 1.130 95 Y CB 1.563 40.075 38.460 0.086 0.000 1.164 95 Y HN 0.541 nan 8.280 nan 0.000 0.458 96 Y N 2.509 122.938 120.300 0.216 0.000 2.332 96 Y HA 0.581 5.131 4.550 0.000 0.000 0.325 96 Y C 0.469 176.469 175.900 0.166 0.000 1.054 96 Y CA -0.299 57.929 58.100 0.213 0.000 1.119 96 Y CB 1.202 39.831 38.460 0.283 0.000 1.168 96 Y HN 0.851 nan 8.280 nan 0.000 0.439 97 G N 3.025 111.620 108.800 -0.342 0.000 2.611 97 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.301 97 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.301 97 G C 1.126 175.987 174.900 -0.065 0.000 1.233 97 G CA 0.733 45.678 45.100 -0.259 0.000 0.993 97 G HN 1.556 nan 8.290 nan 0.000 0.553 98 S N -0.843 114.828 115.700 -0.049 0.000 2.603 98 S HA 0.586 5.056 4.470 -0.000 0.000 0.220 98 S C 0.908 175.496 174.600 -0.021 0.000 0.967 98 S CA 1.680 59.867 58.200 -0.020 0.000 0.920 98 S CB 0.039 63.224 63.200 -0.025 0.000 0.773 98 S HN 1.403 nan 8.310 nan 0.000 0.529 99 V N 1.504 121.397 119.914 -0.035 0.000 2.732 99 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 99 V C -0.951 174.969 176.094 -0.290 0.000 1.053 99 V CA -0.889 61.303 62.300 -0.181 0.000 0.957 99 V CB 1.857 33.550 31.823 -0.215 0.000 1.018 99 V HN 0.368 nan 8.190 nan 0.000 0.452 100 D N 1.285 121.381 120.400 -0.507 0.000 2.788 100 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 100 D C -1.681 174.317 176.300 -0.503 0.000 1.236 100 D CA -0.298 53.456 54.000 -0.411 0.000 0.898 100 D CB 1.231 41.975 40.800 -0.093 0.000 1.401 100 D HN 0.392 nan 8.370 nan 0.000 0.549 101 Y N 1.837 122.007 120.300 -0.217 0.000 2.376 101 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 101 Y C -0.491 175.294 175.900 -0.190 0.000 0.965 101 Y CA -1.012 57.022 58.100 -0.110 0.000 1.078 101 Y CB 1.418 39.779 38.460 -0.165 0.000 1.193 101 Y HN 0.217 nan 8.280 nan 0.000 0.452 102 W N 1.044 122.307 121.300 -0.061 0.000 2.736 102 W HA 0.692 5.352 4.660 0.000 0.000 0.335 102 W C 0.407 176.895 176.519 -0.051 0.000 1.059 102 W CA -1.094 56.193 57.345 -0.097 0.000 1.226 102 W CB 1.669 31.045 29.460 -0.139 0.000 1.416 102 W HN 0.720 nan 8.180 nan 0.000 0.505 103 G N 0.064 108.967 108.800 0.171 0.000 2.621 103 G HA2 0.403 4.363 3.960 -0.000 0.000 0.271 103 G HA3 0.403 4.363 3.960 -0.000 0.000 0.271 103 G C 0.618 175.681 174.900 0.272 0.000 1.236 103 G CA 0.322 45.498 45.100 0.127 0.000 0.958 103 G HN 0.617 nan 8.290 nan 0.000 0.512 104 Q N -1.578 118.330 119.800 0.179 0.000 2.212 104 Q HA 0.448 4.788 4.340 -0.000 0.000 0.199 104 Q C 1.487 177.618 176.000 0.219 0.000 0.950 104 Q CA 1.717 57.634 55.803 0.190 0.000 0.863 104 Q CB -0.496 28.298 28.738 0.094 0.000 0.944 104 Q HN 2.673 nan 8.270 nan 0.000 0.465 105 G N -1.692 107.181 108.800 0.122 0.000 2.674 105 G HA2 0.214 4.174 3.960 -0.000 0.000 0.686 105 G HA3 0.214 4.174 3.960 -0.000 0.000 0.686 105 G C -0.277 174.593 174.900 -0.050 0.000 1.195 105 G CA -0.071 44.960 45.100 -0.115 0.000 0.776 105 G HN 0.901 nan 8.290 nan 0.000 0.654 106 T N -0.120 114.421 114.554 -0.021 0.000 2.812 106 T HA 0.672 5.021 4.350 -0.000 0.000 0.282 106 T C 0.479 175.208 174.700 0.048 0.000 0.990 106 T CA 0.576 62.695 62.100 0.032 0.000 0.960 106 T CB 1.325 70.237 68.868 0.074 0.000 0.948 106 T HN 1.613 nan 8.240 nan 0.000 0.438 107 S N 3.515 119.233 115.700 0.029 0.000 2.528 107 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 107 S C -0.521 174.126 174.600 0.078 0.000 1.297 107 S CA -0.480 57.749 58.200 0.048 0.000 1.052 107 S CB 0.114 63.319 63.200 0.009 0.000 0.917 107 S HN 0.603 nan 8.310 nan 0.000 0.492 108 V N 4.926 124.926 119.914 0.143 0.000 2.588 108 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 108 V C -0.190 175.989 176.094 0.142 0.000 1.042 108 V CA -0.700 61.673 62.300 0.120 0.000 0.877 108 V CB 2.136 34.018 31.823 0.099 0.000 0.996 108 V HN 0.927 nan 8.190 nan 0.000 0.425 109 T N 3.892 118.516 114.554 0.118 0.000 2.812 109 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 109 T C -0.538 174.264 174.700 0.169 0.000 0.990 109 T CA -0.413 61.784 62.100 0.163 0.000 0.960 109 T CB 1.694 70.667 68.868 0.175 0.000 0.948 109 T HN 0.351 nan 8.240 nan 0.000 0.438 110 V N 3.974 123.984 119.914 0.159 0.000 2.313 110 V HA 0.784 4.904 4.120 -0.000 0.000 0.278 110 V C 0.018 176.174 176.094 0.103 0.000 1.017 110 V CA -0.506 61.859 62.300 0.110 0.000 0.823 110 V CB 0.525 32.394 31.823 0.076 0.000 1.010 110 V HN 1.083 nan 8.190 nan 0.000 0.443 111 S N 2.609 118.356 115.700 0.079 0.000 2.615 111 S HA 0.370 4.840 4.470 -0.000 0.000 0.268 111 S C 0.346 174.884 174.600 -0.103 0.000 1.146 111 S CA -0.044 58.140 58.200 -0.027 0.000 0.818 111 S CB 1.684 64.843 63.200 -0.069 0.000 1.111 111 S HN 0.324 nan 8.310 nan 0.000 0.465 112 S N 0.704 116.307 115.700 -0.162 0.000 2.470 112 S HA 0.368 4.838 4.470 -0.000 0.000 0.225 112 S C 1.201 175.642 174.600 -0.266 0.000 1.006 112 S CA 0.384 58.486 58.200 -0.164 0.000 0.934 112 S CB -0.634 62.490 63.200 -0.128 0.000 0.778 112 S HN 1.246 nan 8.310 nan 0.000 0.517 113 A N 2.199 124.728 122.820 -0.485 0.000 2.565 113 A HA 0.438 4.758 4.320 -0.000 0.000 0.237 113 A C 0.577 177.861 177.584 -0.500 0.000 1.053 113 A CA 0.140 51.799 52.037 -0.630 0.000 0.755 113 A CB -0.283 18.044 19.000 -1.121 0.000 0.980 113 A HN 0.478 nan 8.150 nan 0.000 0.506 114 K N 2.073 122.328 120.400 -0.242 0.000 2.237 114 K HA 0.509 4.829 4.320 -0.000 0.000 0.270 114 K C 0.430 177.060 176.600 0.051 0.000 1.015 114 K CA 0.197 56.444 56.287 -0.068 0.000 0.949 114 K CB -0.013 nan 32.500 nan 0.000 0.976 114 K HN 0.849 nan 8.250 nan 0.000 0.472 115 T N 2.264 116.930 114.554 0.185 0.000 2.932 115 T HA 0.387 4.737 4.350 -0.000 0.000 0.312 115 T C -0.166 174.658 174.700 0.206 0.000 1.071 115 T CA 0.529 62.812 62.100 0.304 0.000 1.128 115 T CB 0.232 69.237 68.868 0.227 0.000 0.984 115 T HN 0.657 nan 8.240 nan 0.000 0.549 116 T N 4.776 119.475 114.554 0.241 0.000 3.395 116 T HA 0.381 4.731 4.350 -0.000 0.000 0.330 116 T C -2.824 171.995 174.700 0.198 0.000 1.076 116 T CA -1.002 61.211 62.100 0.189 0.000 1.070 116 T CB 1.750 70.733 68.868 0.191 0.000 1.119 116 T HN 0.253 nan 8.240 nan 0.000 0.462 117 P HA 0.357 nan 4.420 nan 0.000 0.272 117 P C -2.396 174.974 177.300 0.118 0.000 1.223 117 P CA -1.255 61.902 63.100 0.094 0.000 0.784 117 P CB -0.187 31.537 31.700 0.040 0.000 0.923 118 P HA 0.273 nan 4.420 nan 0.000 0.279 118 P C -0.723 176.594 177.300 0.029 0.000 1.252 118 P CA -0.329 62.830 63.100 0.100 0.000 0.811 118 P CB 0.492 32.151 31.700 -0.068 0.000 1.035 119 S N 0.748 116.485 115.700 0.062 0.000 2.422 119 S HA 0.567 5.037 4.470 -0.000 0.000 0.298 119 S C 0.318 174.810 174.600 -0.179 0.000 1.118 119 S CA -0.735 57.390 58.200 -0.125 0.000 1.083 119 S CB -0.386 nan 63.200 nan 0.000 0.971 119 S HN 0.569 nan 8.310 nan 0.000 0.478 120 V N 3.925 123.683 119.914 -0.260 0.000 2.389 120 V HA 0.686 4.806 4.120 -0.000 0.000 0.264 120 V C -0.485 175.450 176.094 -0.265 0.000 1.049 120 V CA -0.330 61.866 62.300 -0.173 0.000 0.932 120 V CB -0.601 nan 31.823 nan 0.000 1.011 120 V HN 0.793 nan 8.190 nan 0.000 0.475 139 C N -0.037 119.475 119.300 0.353 0.000 2.369 139 C HA 0.702 5.161 4.460 -0.000 0.000 0.322 139 C C -0.185 174.905 174.990 0.167 0.000 1.258 139 C CA -0.620 58.471 59.018 0.123 0.000 1.487 139 C CB 0.425 28.085 27.740 -0.133 0.000 2.165 139 C HN 0.798 nan 8.230 nan 0.000 0.483 140 L N 5.063 126.396 121.223 0.184 0.000 2.264 140 L HA 0.698 5.038 4.340 -0.000 0.000 0.289 140 L C -0.532 176.492 176.870 0.256 0.000 1.044 140 L CA 0.208 55.170 54.840 0.202 0.000 0.807 140 L CB 1.005 43.156 42.059 0.153 0.000 1.192 140 L HN 0.522 nan 8.230 nan 0.000 0.425 141 V N 5.792 125.841 119.914 0.224 0.000 2.328 141 V HA 0.476 4.596 4.120 -0.000 0.000 0.278 141 V C 0.056 176.354 176.094 0.339 0.000 1.021 141 V CA -0.653 61.792 62.300 0.242 0.000 0.838 141 V CB 0.868 32.768 31.823 0.127 0.000 0.999 141 V HN 0.784 nan 8.190 nan 0.000 0.447 142 K N 3.108 123.737 120.400 0.381 0.000 2.259 142 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 142 K C 0.719 177.517 176.600 0.331 0.000 0.936 142 K CA -0.024 56.449 56.287 0.310 0.000 0.810 142 K CB 1.716 34.334 32.500 0.197 0.000 1.143 142 K HN 0.948 nan 8.250 nan 0.000 0.427 143 G N 3.653 112.585 108.800 0.220 0.000 2.371 143 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.299 143 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.299 143 G C -0.699 174.338 174.900 0.228 0.000 1.014 143 G CA 1.123 46.315 45.100 0.153 0.000 1.097 143 G HN 0.631 nan 8.290 nan 0.000 0.512 144 Y N -1.742 118.682 120.300 0.207 0.000 2.528 144 Y HA 0.872 5.422 4.550 -0.000 0.000 0.335 144 Y C -0.440 175.689 175.900 0.383 0.000 1.093 144 Y CA -2.948 55.288 58.100 0.226 0.000 1.134 144 Y CB 1.589 40.144 38.460 0.158 0.000 1.253 144 Y HN 0.400 nan 8.280 nan 0.000 0.478 145 F N 3.845 123.955 119.950 0.266 0.000 2.628 145 F HA 0.677 5.204 4.527 -0.000 0.000 0.309 145 F C -2.973 172.964 175.800 0.229 0.000 1.108 145 F CA -2.184 55.964 58.000 0.248 0.000 0.971 145 F CB 2.364 41.439 39.000 0.125 0.000 1.279 145 F HN 0.462 nan 8.300 nan 0.000 0.441 146 P HA 0.246 nan 4.420 nan 0.000 0.310 146 P C -1.002 176.129 177.300 -0.282 0.000 1.309 146 P CA -0.278 62.272 63.100 -0.918 0.000 0.769 146 P CB 0.956 32.050 31.700 -1.010 0.000 1.327 147 E N 0.181 120.110 120.200 -0.452 0.000 2.408 147 E HA 0.223 4.573 4.350 -0.000 0.000 0.259 147 E C -1.687 174.816 176.600 -0.162 0.000 1.110 147 E CA -0.713 55.511 56.400 -0.292 0.000 0.929 147 E CB -0.465 28.964 29.700 -0.453 0.000 0.971 147 E HN 0.442 nan 8.360 nan 0.000 0.438 148 P HA 0.477 nan 4.420 nan 0.000 0.289 148 P C -1.114 176.118 177.300 -0.113 0.000 1.302 148 P CA -0.642 62.407 63.100 -0.086 0.000 0.923 148 P CB 1.036 32.689 31.700 -0.078 0.000 1.238 149 V N 0.463 120.276 119.914 -0.169 0.000 2.495 149 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 149 V C 0.247 176.244 176.094 -0.163 0.000 1.031 149 V CA -0.704 61.432 62.300 -0.273 0.000 0.871 149 V CB 1.656 33.134 31.823 -0.574 0.000 0.988 149 V HN 0.476 nan 8.190 nan 0.000 0.432 150 T N 4.837 119.306 114.554 -0.141 0.000 2.767 150 T HA 0.701 5.051 4.350 -0.000 0.000 0.288 150 T C -0.003 174.627 174.700 -0.117 0.000 0.963 150 T CA 0.485 62.524 62.100 -0.101 0.000 1.019 150 T CB 1.042 69.862 68.868 -0.081 0.000 0.923 150 T HN 1.531 nan 8.240 nan 0.000 0.468 151 V N 3.129 122.987 119.914 -0.093 0.000 2.444 151 V HA 0.863 4.983 4.120 -0.000 0.000 0.294 151 V C 0.295 176.335 176.094 -0.090 0.000 1.022 151 V CA -0.948 61.275 62.300 -0.128 0.000 0.850 151 V CB 1.695 33.457 31.823 -0.102 0.000 0.992 151 V HN 0.968 nan 8.190 nan 0.000 0.426 152 T N 0.061 114.523 114.554 -0.153 0.000 2.864 152 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 152 T C -1.343 173.238 174.700 -0.198 0.000 1.082 152 T CA -0.650 61.420 62.100 -0.050 0.000 1.009 152 T CB 1.829 70.694 68.868 -0.005 0.000 1.234 152 T HN 0.686 nan 8.240 nan 0.000 0.526 153 W N 1.435 122.716 121.300 -0.030 0.000 2.463 153 W HA 0.537 5.197 4.660 0.000 0.000 0.316 153 W C -0.311 176.194 176.519 -0.023 0.000 1.004 153 W CA -0.479 56.851 57.345 -0.026 0.000 1.309 153 W CB 0.484 29.927 29.460 -0.030 0.000 1.288 153 W HN 0.816 nan 8.180 nan 0.000 0.423 154 N N 2.645 121.419 118.700 0.123 0.000 2.746 154 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 154 N C 0.779 176.320 175.510 0.052 0.000 1.055 154 N CA 1.991 55.089 53.050 0.081 0.000 0.699 154 N CB -1.356 37.197 38.487 0.110 0.000 0.919 154 N HN 0.911 nan 8.380 nan 0.000 0.548 155 S N -3.143 112.572 115.700 0.025 0.000 1.275 155 S HA 0.091 4.561 4.470 -0.000 0.000 0.251 155 S C 0.993 175.604 174.600 0.019 0.000 0.607 155 S CA 1.399 59.608 58.200 0.014 0.000 1.040 155 S CB -1.418 nan 63.200 nan 0.000 1.055 155 S HN 1.896 nan 8.310 nan 0.000 0.492 164 T N 2.023 116.473 114.554 -0.172 0.000 2.758 164 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 164 T C -0.448 174.165 174.700 -0.144 0.000 0.981 164 T CA -0.608 61.439 62.100 -0.088 0.000 0.965 164 T CB 0.096 nan 68.868 nan 0.000 0.927 164 T HN 0.323 nan 8.240 nan 0.000 0.448 165 F N 4.404 124.436 119.950 0.136 0.000 2.389 165 F HA 0.412 4.939 4.527 -0.000 0.000 0.337 165 F C -1.436 174.421 175.800 0.096 0.000 1.112 165 F CA -2.162 55.901 58.000 0.106 0.000 1.192 165 F CB 0.555 39.615 39.000 0.100 0.000 1.185 165 F HN 0.348 nan 8.300 nan 0.000 0.552 166 P HA 0.154 nan 4.420 nan 0.000 0.268 166 P C -0.715 176.702 177.300 0.194 0.000 1.204 166 P CA -0.307 62.898 63.100 0.175 0.000 0.768 166 P CB 0.573 32.354 31.700 0.134 0.000 0.842 167 A N 2.838 125.767 122.820 0.181 0.000 2.406 167 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 167 A C -0.122 177.593 177.584 0.218 0.000 1.082 167 A CA -0.205 51.964 52.037 0.220 0.000 0.786 167 A CB 0.291 19.431 19.000 0.234 0.000 1.029 167 A HN 0.476 nan 8.150 nan 0.000 0.495 168 V N 2.225 122.267 119.914 0.213 0.000 2.925 168 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 168 V C -0.741 175.402 176.094 0.083 0.000 1.104 168 V CA -0.809 61.580 62.300 0.148 0.000 0.954 168 V CB 1.939 33.815 31.823 0.088 0.000 1.022 168 V HN 0.800 nan 8.190 nan 0.000 0.427 169 L N 5.900 127.119 121.223 -0.006 0.000 2.313 169 L HA 0.520 4.860 4.340 -0.000 0.000 0.282 169 L C -0.049 176.758 176.870 -0.105 0.000 1.092 169 L CA 0.074 54.817 54.840 -0.163 0.000 0.831 169 L CB 1.114 43.046 42.059 -0.213 0.000 1.159 169 L HN 0.793 nan 8.230 nan 0.000 0.442 170 Q N 2.801 122.530 119.800 -0.118 0.000 2.310 170 Q HA 0.545 4.885 4.340 -0.000 0.000 0.270 170 Q C 0.120 176.064 176.000 -0.092 0.000 1.025 170 Q CA -0.129 55.627 55.803 -0.077 0.000 0.772 170 Q CB 1.855 30.568 28.738 -0.043 0.000 1.253 170 Q HN 0.771 nan 8.270 nan 0.000 0.450 171 S N 3.242 118.893 115.700 -0.082 0.000 3.549 171 S HA -0.241 4.229 4.470 -0.000 0.000 0.366 171 S C 0.507 175.033 174.600 -0.122 0.000 1.012 171 S CA 1.102 59.251 58.200 -0.084 0.000 1.141 171 S CB -1.840 nan 63.200 nan 0.000 0.910 171 S HN 0.962 nan 8.310 nan 0.000 0.471 172 D N -2.120 118.185 120.400 -0.158 0.000 3.079 172 D HA -0.158 4.482 4.640 -0.000 0.000 0.214 172 D C 0.034 176.167 176.300 -0.280 0.000 1.145 172 D CA 1.629 55.496 54.000 -0.221 0.000 0.958 172 D CB -1.355 39.320 40.800 -0.207 0.000 1.117 172 D HN 0.848 nan 8.370 nan 0.000 0.416 173 L N -0.003 121.075 121.223 -0.242 0.000 2.381 173 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 173 L C 0.010 176.709 176.870 -0.284 0.000 0.997 173 L CA -1.096 53.618 54.840 -0.209 0.000 0.818 173 L CB 1.277 43.294 42.059 -0.069 0.000 1.310 173 L HN -0.214 nan 8.230 nan 0.000 0.416 174 Y N 0.571 120.700 120.300 -0.286 0.000 2.359 174 Y HA 0.338 4.887 4.550 -0.000 0.000 0.330 174 Y C 0.578 176.290 175.900 -0.312 0.000 1.143 174 Y CA -0.060 57.778 58.100 -0.435 0.000 1.318 174 Y CB 1.195 39.122 38.460 -0.889 0.000 1.234 174 Y HN 0.423 nan 8.280 nan 0.000 0.522 175 T N 4.909 119.517 114.554 0.090 0.000 2.893 175 T HA 0.745 5.095 4.350 -0.000 0.000 0.291 175 T C -1.186 173.659 174.700 0.242 0.000 1.028 175 T CA -0.820 61.385 62.100 0.175 0.000 0.995 175 T CB 1.725 70.650 68.868 0.096 0.000 1.051 175 T HN 0.605 nan 8.240 nan 0.000 0.470 176 L N 1.296 122.684 121.223 0.274 0.000 2.710 176 L HA 0.778 5.118 4.340 -0.000 0.000 0.260 176 L C -1.428 175.590 176.870 0.246 0.000 0.993 176 L CA -0.400 54.606 54.840 0.276 0.000 0.877 176 L CB 1.919 44.183 42.059 0.340 0.000 1.461 176 L HN 0.932 nan 8.230 nan 0.000 0.413 177 S N 1.047 116.923 115.700 0.293 0.000 2.625 177 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 177 S C -1.137 173.729 174.600 0.443 0.000 1.161 177 S CA -0.381 58.007 58.200 0.315 0.000 0.820 177 S CB 1.682 65.037 63.200 0.259 0.000 1.137 177 S HN 0.899 nan 8.310 nan 0.000 0.470 178 S N -0.100 115.841 115.700 0.402 0.000 2.651 178 S HA 0.912 5.382 4.470 -0.000 0.000 0.279 178 S C -1.475 173.391 174.600 0.442 0.000 1.148 178 S CA -0.112 58.317 58.200 0.382 0.000 0.837 178 S CB 1.456 64.869 63.200 0.354 0.000 1.138 178 S HN 1.807 nan 8.310 nan 0.000 0.478 179 S N 0.716 116.570 115.700 0.257 0.000 2.541 179 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 179 S C -0.935 173.421 174.600 -0.406 0.000 1.133 179 S CA -0.622 57.595 58.200 0.027 0.000 0.876 179 S CB 1.131 64.382 63.200 0.085 0.000 1.105 179 S HN 1.072 nan 8.310 nan 0.000 0.470 180 V N 0.000 119.488 119.914 -0.710 0.000 2.409 180 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 180 V CA 0.000 61.768 62.300 -0.887 0.000 1.235 180 V CB 0.000 30.877 31.823 -1.577 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556