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 1zgl_1_H DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLQQ DKYEcHFFNG TERVRFLHRD IYNQEEDLRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDFLED RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPAXXXXXX XXNLLVcSVN GFYPGSIEVR WFXXXXXXXX XVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LEXXXXSGEV YTcQVEHPSV TSPLTVEWR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 D N -0.505 119.899 120.400 0.006 0.000 1.921 2 D HA 0.130 4.770 4.640 -0.000 0.000 0.470 2 D C 0.064 176.362 176.300 -0.003 0.000 0.957 2 D CA 1.183 55.184 54.000 0.002 0.000 0.974 2 D CB 0.553 41.355 40.800 0.003 0.000 1.682 2 D HN -0.003 nan 8.370 nan 0.000 0.528 3 T N 0.581 115.134 114.554 -0.003 0.000 3.746 3 T HA 0.313 4.662 4.350 -0.000 0.000 0.254 3 T C -1.089 173.609 174.700 -0.004 0.000 0.628 3 T CA -0.529 61.566 62.100 -0.009 0.000 1.163 3 T CB 0.955 69.819 68.868 -0.007 0.000 1.083 3 T HN 0.018 nan 8.240 nan 0.000 0.521 4 R N 2.072 122.567 120.500 -0.008 0.000 2.584 4 R HA 0.483 4.822 4.340 -0.000 0.000 0.276 4 R C -3.043 173.239 176.300 -0.029 0.000 1.046 4 R CA -1.913 54.191 56.100 0.006 0.000 0.906 4 R CB 1.699 32.019 30.300 0.034 0.000 1.215 4 R HN 0.152 nan 8.270 nan 0.000 0.449 5 P HA 0.051 nan 4.420 nan 0.000 0.258 5 P C -0.782 176.292 177.300 -0.376 0.000 1.187 5 P CA -0.013 62.948 63.100 -0.232 0.000 0.767 5 P CB 0.480 32.067 31.700 -0.189 0.000 0.770 6 R N 2.662 122.911 120.500 -0.419 0.000 2.543 6 R HA 0.672 5.012 4.340 -0.000 0.000 0.268 6 R C -0.574 175.347 176.300 -0.631 0.000 1.067 6 R CA -0.107 55.819 56.100 -0.290 0.000 1.142 6 R CB 0.321 30.538 30.300 -0.139 0.000 1.110 6 R HN 0.343 nan 8.270 nan 0.000 0.549 7 F N 1.398 121.374 119.950 0.042 0.000 2.573 7 F HA 0.364 4.891 4.527 -0.000 0.000 0.316 7 F C -1.008 174.852 175.800 0.100 0.000 1.148 7 F CA -0.917 57.136 58.000 0.089 0.000 0.940 7 F CB 1.423 40.518 39.000 0.159 0.000 1.214 7 F HN 0.068 nan 8.300 nan 0.000 0.448 8 L N 3.409 124.777 121.223 0.240 0.000 2.329 8 L HA 0.644 4.984 4.340 -0.000 0.000 0.279 8 L C -0.847 176.178 176.870 0.257 0.000 1.014 8 L CA -0.719 54.230 54.840 0.180 0.000 0.814 8 L CB 1.634 43.733 42.059 0.068 0.000 1.257 8 L HN 0.713 nan 8.230 nan 0.000 0.424 9 Q N 3.557 123.474 119.800 0.195 0.000 2.340 9 Q HA 0.614 4.954 4.340 -0.000 0.000 0.268 9 Q C -1.804 174.273 176.000 0.127 0.000 1.031 9 Q CA -0.314 55.597 55.803 0.180 0.000 0.804 9 Q CB 1.717 30.538 28.738 0.137 0.000 1.286 9 Q HN 0.661 nan 8.270 nan 0.000 0.448 10 Q N 2.530 122.399 119.800 0.115 0.000 2.389 10 Q HA 0.560 4.900 4.340 -0.000 0.000 0.277 10 Q C -1.311 174.733 176.000 0.072 0.000 1.082 10 Q CA -0.929 54.925 55.803 0.084 0.000 0.810 10 Q CB 2.459 31.236 28.738 0.064 0.000 1.374 10 Q HN 0.637 nan 8.270 nan 0.000 0.422 11 D N 1.789 122.225 120.400 0.060 0.000 2.855 11 D HA 0.313 4.953 4.640 -0.000 0.000 0.241 11 D C -1.168 175.084 176.300 -0.081 0.000 1.277 11 D CA -0.385 53.623 54.000 0.013 0.000 0.918 11 D CB 1.983 42.852 40.800 0.115 0.000 1.462 11 D HN 0.251 nan 8.370 nan 0.000 0.559 12 K N 1.885 122.163 120.400 -0.203 0.000 2.324 12 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 12 K C -1.165 175.179 176.600 -0.427 0.000 0.932 12 K CA -0.716 55.458 56.287 -0.188 0.000 0.799 12 K CB 2.106 34.562 32.500 -0.073 0.000 1.154 12 K HN 0.295 nan 8.250 nan 0.000 0.425 13 Y N 1.271 121.648 120.300 0.128 0.000 2.328 13 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 13 Y C -0.129 175.817 175.900 0.076 0.000 0.960 13 Y CA -0.740 57.449 58.100 0.149 0.000 1.134 13 Y CB 1.722 40.387 38.460 0.341 0.000 1.166 13 Y HN 0.424 nan 8.280 nan 0.000 0.464 14 E N 2.422 122.598 120.200 -0.041 0.000 2.195 14 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 14 E C -1.276 175.160 176.600 -0.273 0.000 0.923 14 E CA -0.851 55.417 56.400 -0.219 0.000 0.790 14 E CB 1.848 31.260 29.700 -0.481 0.000 1.155 14 E HN 0.498 nan 8.360 nan 0.000 0.402 15 c N 2.550 120.938 118.600 -0.353 0.000 2.409 15 c HA 0.260 4.830 4.570 -0.000 0.000 0.297 15 c C -0.337 173.202 174.090 -0.918 0.000 1.083 15 c CA -0.657 55.326 56.329 -0.576 0.000 1.515 15 c CB -1.042 41.200 42.510 -0.447 0.000 1.869 15 c HN 0.710 nan 8.230 nan 0.000 0.413 16 H N 1.748 120.376 119.070 -0.738 0.000 2.782 16 H HA 0.312 4.868 4.556 -0.000 0.000 0.285 16 H C -0.522 174.122 175.328 -1.140 0.000 1.093 16 H CA -0.032 55.547 56.048 -0.783 0.000 1.410 16 H CB 0.533 29.993 29.762 -0.503 0.000 1.439 16 H HN 0.535 nan 8.280 nan 0.000 0.469 17 F N 3.590 123.258 119.950 -0.470 0.000 2.420 17 F HA 0.323 4.850 4.527 -0.000 0.000 0.342 17 F C -0.513 174.968 175.800 -0.532 0.000 1.113 17 F CA -0.834 56.929 58.000 -0.394 0.000 1.059 17 F CB 0.843 39.829 39.000 -0.024 0.000 1.128 17 F HN 0.366 nan 8.300 nan 0.000 0.475 18 F N 1.121 121.238 119.950 0.278 0.000 2.536 18 F HA 0.491 5.017 4.527 -0.000 0.000 0.322 18 F C 0.304 176.192 175.800 0.147 0.000 1.144 18 F CA -1.501 56.594 58.000 0.158 0.000 0.924 18 F CB 0.982 40.036 39.000 0.090 0.000 1.181 18 F HN 0.692 nan 8.300 nan 0.000 0.438 19 N N 1.142 120.016 118.700 0.289 0.000 2.522 19 N HA 0.270 5.010 4.740 -0.000 0.000 0.281 19 N C 1.065 176.668 175.510 0.155 0.000 1.267 19 N CA 1.011 54.168 53.050 0.178 0.000 0.675 19 N CB -1.666 36.905 38.487 0.141 0.000 0.890 19 N HN 2.134 nan 8.380 nan 0.000 0.542 20 G N -0.105 108.788 108.800 0.156 0.000 2.686 20 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.329 20 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.329 20 G C 1.531 176.496 174.900 0.109 0.000 1.187 20 G CA 3.021 48.192 45.100 0.119 0.000 0.965 20 G HN 2.580 nan 8.290 nan 0.000 0.549 21 T N -0.843 113.660 114.554 -0.085 0.000 3.043 21 T HA 0.414 4.764 4.350 -0.000 0.000 0.272 21 T C 1.515 176.249 174.700 0.056 0.000 0.990 21 T CA 1.227 63.259 62.100 -0.114 0.000 0.897 21 T CB 0.607 69.201 68.868 -0.457 0.000 1.111 21 T HN 0.681 nan 8.240 nan 0.000 0.529 22 E N 1.626 121.870 120.200 0.073 0.000 2.035 22 E HA -0.140 4.210 4.350 -0.000 0.000 0.204 22 E C 0.952 177.635 176.600 0.138 0.000 1.025 22 E CA 0.806 57.259 56.400 0.088 0.000 0.835 22 E CB 0.122 29.875 29.700 0.088 0.000 0.764 22 E HN 0.391 nan 8.360 nan 0.000 0.457 23 R N 0.273 120.903 120.500 0.217 0.000 2.294 23 R HA 0.366 4.706 4.340 -0.000 0.000 0.319 23 R C -1.550 174.904 176.300 0.256 0.000 0.984 23 R CA -0.400 55.857 56.100 0.261 0.000 0.861 23 R CB 1.671 32.200 30.300 0.382 0.000 1.104 23 R HN 0.008 nan 8.270 nan 0.000 0.451 24 V N 5.128 125.151 119.914 0.182 0.000 2.525 24 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 24 V C -0.410 175.703 176.094 0.032 0.000 1.034 24 V CA -0.769 61.580 62.300 0.082 0.000 0.863 24 V CB 1.813 33.734 31.823 0.163 0.000 0.999 24 V HN 0.658 nan 8.190 nan 0.000 0.423 25 R N 4.468 124.916 120.500 -0.086 0.000 2.388 25 R HA 0.433 4.773 4.340 -0.000 0.000 0.314 25 R C -1.647 174.614 176.300 -0.064 0.000 0.959 25 R CA -0.477 55.624 56.100 0.001 0.000 0.851 25 R CB 1.275 31.643 30.300 0.115 0.000 1.168 25 R HN 0.585 nan 8.270 nan 0.000 0.472 26 F N 5.558 125.437 119.950 -0.118 0.000 2.394 26 F HA 0.497 5.023 4.527 -0.000 0.000 0.340 26 F C -1.413 174.365 175.800 -0.037 0.000 1.105 26 F CA -0.854 57.097 58.000 -0.082 0.000 1.124 26 F CB 0.954 39.984 39.000 0.049 0.000 1.145 26 F HN 0.417 nan 8.300 nan 0.000 0.505 27 L N 6.466 127.135 121.223 -0.922 0.000 2.431 27 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 27 L C -1.817 174.635 176.870 -0.697 0.000 0.978 27 L CA -0.558 53.863 54.840 -0.698 0.000 0.822 27 L CB 1.769 43.583 42.059 -0.408 0.000 1.310 27 L HN 0.776 nan 8.230 nan 0.000 0.409 28 H N 4.783 123.556 119.070 -0.494 0.000 2.587 28 H HA 0.562 5.118 4.556 -0.000 0.000 0.325 28 H C -0.961 174.282 175.328 -0.142 0.000 1.012 28 H CA -0.838 55.045 56.048 -0.274 0.000 1.213 28 H CB 0.998 30.781 29.762 0.036 0.000 1.431 28 H HN 0.606 nan 8.280 nan 0.000 0.492 29 R N 3.608 124.032 120.500 -0.127 0.000 2.437 29 R HA 0.132 4.472 4.340 -0.000 0.000 0.310 29 R C -1.159 175.046 176.300 -0.158 0.000 0.955 29 R CA -0.761 55.244 56.100 -0.159 0.000 0.851 29 R CB 1.587 31.830 30.300 -0.096 0.000 1.161 29 R HN 0.609 nan 8.270 nan 0.000 0.446 30 D N 4.375 124.691 120.400 -0.140 0.000 2.344 30 D HA 0.307 4.947 4.640 -0.000 0.000 0.239 30 D C -1.033 175.278 176.300 0.019 0.000 1.064 30 D CA -0.553 53.419 54.000 -0.045 0.000 0.829 30 D CB 1.068 41.844 40.800 -0.039 0.000 1.129 30 D HN 0.278 nan 8.370 nan 0.000 0.506 31 I N 4.155 124.758 120.570 0.054 0.000 2.466 31 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 31 I C -0.871 175.346 176.117 0.166 0.000 1.026 31 I CA -0.987 60.366 61.300 0.088 0.000 1.078 31 I CB 1.580 39.609 38.000 0.049 0.000 1.249 31 I HN 0.234 nan 8.210 nan 0.000 0.429 32 Y N 7.590 127.909 120.300 0.032 0.000 2.404 32 Y HA 0.379 4.928 4.550 -0.000 0.000 0.344 32 Y C 1.076 177.005 175.900 0.047 0.000 0.970 32 Y CA -0.369 57.760 58.100 0.048 0.000 1.180 32 Y CB 0.199 38.691 38.460 0.053 0.000 1.138 32 Y HN 0.752 nan 8.280 nan 0.000 0.510 33 N N 3.313 121.940 118.700 -0.121 0.000 3.078 33 N HA -0.353 4.387 4.740 -0.000 0.000 0.221 33 N C 0.303 175.735 175.510 -0.130 0.000 0.163 33 N CA 2.149 55.044 53.050 -0.259 0.000 3.866 33 N CB -0.775 37.365 38.487 -0.579 0.000 1.005 33 N HN 0.815 nan 8.380 nan 0.000 0.246 34 Q N 0.855 120.584 119.800 -0.119 0.000 2.010 34 Q HA 0.146 4.486 4.340 -0.000 0.000 0.219 34 Q C -1.563 174.416 176.000 -0.036 0.000 0.811 34 Q CA 0.057 55.824 55.803 -0.060 0.000 0.959 34 Q CB 0.547 29.243 28.738 -0.070 0.000 1.297 34 Q HN 0.378 nan 8.270 nan 0.000 0.385 35 E N 1.104 121.299 120.200 -0.009 0.000 2.302 35 E HA 0.154 4.504 4.350 -0.000 0.000 0.263 35 E C -1.276 175.359 176.600 0.059 0.000 0.897 35 E CA -0.271 56.144 56.400 0.024 0.000 0.809 35 E CB 1.511 31.231 29.700 0.033 0.000 1.270 35 E HN 0.304 nan 8.360 nan 0.000 0.410 36 E N 3.736 123.960 120.200 0.040 0.000 2.406 36 E HA -0.072 4.278 4.350 -0.000 0.000 0.258 36 E C 0.514 177.146 176.600 0.053 0.000 1.043 36 E CA 0.356 56.779 56.400 0.039 0.000 0.929 36 E CB 0.596 30.306 29.700 0.017 0.000 0.969 36 E HN 0.566 nan 8.360 nan 0.000 0.462 37 D N 4.363 124.803 120.400 0.068 0.000 2.324 37 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 37 D C 0.254 176.594 176.300 0.068 0.000 0.984 37 D CA -0.011 54.032 54.000 0.072 0.000 0.885 37 D CB 0.388 41.241 40.800 0.088 0.000 0.996 37 D HN 0.244 nan 8.370 nan 0.000 0.505 38 L N 0.782 122.042 121.223 0.062 0.000 2.401 38 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 38 L C -1.159 175.754 176.870 0.072 0.000 0.991 38 L CA -0.684 54.218 54.840 0.102 0.000 0.818 38 L CB 2.167 44.297 42.059 0.118 0.000 1.321 38 L HN 0.091 nan 8.230 nan 0.000 0.413 39 R N 3.855 124.433 120.500 0.131 0.000 2.566 39 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 39 R C -2.333 173.971 176.300 0.006 0.000 1.071 39 R CA -0.609 55.509 56.100 0.029 0.000 0.915 39 R CB 1.410 31.700 30.300 -0.017 0.000 1.228 39 R HN 0.583 nan 8.270 nan 0.000 0.449 40 F N 3.556 123.290 119.950 -0.361 0.000 2.430 40 F HA 0.337 4.864 4.527 -0.000 0.000 0.362 40 F C -1.164 174.418 175.800 -0.363 0.000 1.103 40 F CA -0.680 56.958 58.000 -0.605 0.000 1.045 40 F CB 1.288 39.499 39.000 -1.316 0.000 1.276 40 F HN 0.686 nan 8.300 nan 0.000 0.444 41 D N 3.087 123.106 120.400 -0.636 0.000 2.313 41 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 41 D C 1.083 176.936 176.300 -0.746 0.000 1.142 41 D CA 0.147 53.837 54.000 -0.516 0.000 0.847 41 D CB 1.510 42.141 40.800 -0.282 0.000 1.082 41 D HN 0.537 nan 8.370 nan 0.000 0.480 42 S N 2.640 118.021 115.700 -0.532 0.000 2.402 42 S HA -0.251 4.219 4.470 -0.000 0.000 0.233 42 S C 1.411 175.860 174.600 -0.252 0.000 1.030 42 S CA 0.888 58.873 58.200 -0.358 0.000 1.003 42 S CB -0.114 63.097 63.200 0.019 0.000 0.813 42 S HN 0.550 nan 8.310 nan 0.000 0.477 43 D N 1.306 121.596 120.400 -0.184 0.000 2.190 43 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 43 D C 1.738 177.954 176.300 -0.140 0.000 0.992 43 D CA 1.205 55.137 54.000 -0.114 0.000 0.854 43 D CB -0.171 40.582 40.800 -0.078 0.000 0.936 43 D HN 0.474 nan 8.370 nan 0.000 0.462 44 V N -1.024 118.754 119.914 -0.226 0.000 3.660 44 V HA 0.227 4.347 4.120 -0.000 0.000 0.276 44 V C 1.609 177.592 176.094 -0.183 0.000 1.317 44 V CA 0.513 62.704 62.300 -0.182 0.000 1.097 44 V CB 0.161 31.883 31.823 -0.168 0.000 0.863 44 V HN 0.246 nan 8.190 nan 0.000 0.438 45 G N 1.979 110.603 108.800 -0.294 0.000 2.225 45 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 45 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 45 G C 0.024 174.962 174.900 0.065 0.000 1.024 45 G CA 0.958 45.983 45.100 -0.126 0.000 0.784 45 G HN 0.857 nan 8.290 nan 0.000 0.507 46 E N -2.421 117.778 120.200 -0.001 0.000 2.389 46 E HA 0.426 4.776 4.350 -0.000 0.000 0.281 46 E C -1.007 175.749 176.600 0.261 0.000 1.111 46 E CA -1.333 55.246 56.400 0.297 0.000 0.869 46 E CB 0.466 30.291 29.700 0.209 0.000 1.259 46 E HN 0.108 nan 8.360 nan 0.000 0.434 47 Y N 0.126 120.687 120.300 0.436 0.000 2.397 47 Y HA 0.552 5.102 4.550 -0.000 0.000 0.335 47 Y C 1.055 177.069 175.900 0.190 0.000 1.213 47 Y CA 0.961 59.267 58.100 0.343 0.000 1.391 47 Y CB 0.879 39.547 38.460 0.348 0.000 1.293 47 Y HN 0.763 nan 8.280 nan 0.000 0.557 48 R N 1.187 121.848 120.500 0.267 0.000 2.561 48 R HA 0.780 5.120 4.340 -0.000 0.000 0.297 48 R C -0.792 175.600 176.300 0.155 0.000 0.969 48 R CA -0.598 55.600 56.100 0.164 0.000 0.879 48 R CB 0.676 31.021 30.300 0.075 0.000 1.178 48 R HN 0.954 nan 8.270 nan 0.000 0.445 49 A N 2.272 125.168 122.820 0.127 0.000 2.906 49 A HA 0.411 4.731 4.320 -0.000 0.000 0.289 49 A C 1.323 178.950 177.584 0.071 0.000 1.675 49 A CA -0.085 52.011 52.037 0.099 0.000 1.372 49 A CB -0.623 18.427 19.000 0.083 0.000 1.091 49 A HN 1.018 nan 8.150 nan 0.000 0.579 50 V N 1.859 121.813 119.914 0.066 0.000 2.636 50 V HA -0.131 3.989 4.120 -0.000 0.000 0.258 50 V C 1.411 177.531 176.094 0.043 0.000 1.092 50 V CA 2.197 64.524 62.300 0.046 0.000 1.110 50 V CB -1.592 30.254 31.823 0.038 0.000 0.685 50 V HN 1.034 nan 8.190 nan 0.000 0.481 51 T N -5.752 108.832 114.554 0.051 0.000 3.097 51 T HA 0.520 4.870 4.350 -0.000 0.000 0.332 51 T C 0.539 175.268 174.700 0.049 0.000 1.269 51 T CA 0.118 62.247 62.100 0.048 0.000 1.076 51 T CB 1.816 70.717 68.868 0.054 0.000 1.209 51 T HN 0.200 nan 8.240 nan 0.000 0.474 52 E N 1.192 121.417 120.200 0.042 0.000 2.301 52 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 52 E C 1.697 178.318 176.600 0.034 0.000 1.017 52 E CA 1.799 58.221 56.400 0.037 0.000 0.831 52 E CB -0.707 29.011 29.700 0.030 0.000 0.742 52 E HN 0.771 nan 8.360 nan 0.000 0.491 53 L N -0.154 121.095 121.223 0.043 0.000 2.456 53 L HA 0.196 4.536 4.340 -0.000 0.000 0.224 53 L C 2.291 179.174 176.870 0.022 0.000 1.148 53 L CA 1.755 56.616 54.840 0.036 0.000 0.825 53 L CB -0.198 41.904 42.059 0.071 0.000 0.937 53 L HN 0.319 nan 8.230 nan 0.000 0.450 54 G N -2.170 106.652 108.800 0.037 0.000 3.079 54 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.233 54 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.233 54 G C 1.553 176.481 174.900 0.046 0.000 1.062 54 G CA 0.144 45.269 45.100 0.041 0.000 0.809 54 G HN 0.260 nan 8.290 nan 0.000 0.535 55 R N 1.028 121.554 120.500 0.043 0.000 2.133 55 R HA -0.128 4.212 4.340 -0.000 0.000 0.247 55 R C -0.418 175.903 176.300 0.034 0.000 1.151 55 R CA 2.093 58.221 56.100 0.047 0.000 0.971 55 R CB -0.648 29.674 30.300 0.035 0.000 0.866 55 R HN 0.295 nan 8.270 nan 0.000 0.447 56 P HA -0.105 nan 4.420 nan 0.000 0.214 56 P C 0.339 177.625 177.300 -0.023 0.000 1.162 56 P CA 1.408 64.494 63.100 -0.024 0.000 0.879 56 P CB -0.023 31.640 31.700 -0.061 0.000 0.786 57 D N -0.497 119.885 120.400 -0.030 0.000 2.117 57 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 57 D C 1.989 178.305 176.300 0.028 0.000 0.987 57 D CA 1.579 55.550 54.000 -0.048 0.000 0.829 57 D CB -0.943 39.849 40.800 -0.013 0.000 0.961 57 D HN 0.056 nan 8.370 nan 0.000 0.460 58 A N 1.508 124.388 122.820 0.100 0.000 1.841 58 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 58 A C 2.088 179.777 177.584 0.175 0.000 1.199 58 A CA 1.869 54.020 52.037 0.190 0.000 0.621 58 A CB -0.858 18.256 19.000 0.191 0.000 0.835 58 A HN 0.227 nan 8.150 nan 0.000 0.445 59 E N -1.789 118.483 120.200 0.120 0.000 2.187 59 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 59 E C 1.848 178.509 176.600 0.102 0.000 1.004 59 E CA 1.704 58.167 56.400 0.105 0.000 0.813 59 E CB -0.343 29.400 29.700 0.072 0.000 0.736 59 E HN 0.798 nan 8.360 nan 0.000 0.468 60 Y N -0.745 119.510 120.300 -0.075 0.000 2.286 60 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 60 Y C 1.453 177.296 175.900 -0.096 0.000 1.124 60 Y CA 1.082 59.065 58.100 -0.195 0.000 1.178 60 Y CB -0.287 37.904 38.460 -0.449 0.000 1.010 60 Y HN 0.075 nan 8.280 nan 0.000 0.536 61 W N 0.102 121.275 121.300 -0.212 0.000 2.481 61 W HA -0.076 4.583 4.660 -0.000 0.000 0.293 61 W C 1.536 178.104 176.519 0.082 0.000 1.201 61 W CA 0.291 57.538 57.345 -0.163 0.000 1.328 61 W CB -0.179 29.229 29.460 -0.087 0.000 1.112 61 W HN -0.117 nan 8.180 nan 0.000 0.546 62 N N 0.205 119.133 118.700 0.379 0.000 2.626 62 N HA -0.082 4.658 4.740 -0.000 0.000 0.193 62 N C 1.031 176.656 175.510 0.192 0.000 1.213 62 N CA 1.259 54.488 53.050 0.299 0.000 0.914 62 N CB -0.330 38.318 38.487 0.268 0.000 0.994 62 N HN 0.076 nan 8.380 nan 0.000 0.447 63 S N -1.716 114.071 115.700 0.144 0.000 2.539 63 S HA 0.192 4.662 4.470 -0.000 0.000 0.221 63 S C 1.425 176.077 174.600 0.086 0.000 0.987 63 S CA -0.380 57.870 58.200 0.084 0.000 0.929 63 S CB 0.472 63.693 63.200 0.035 0.000 0.832 63 S HN 0.037 nan 8.310 nan 0.000 0.492 64 Q N 1.836 121.731 119.800 0.159 0.000 2.089 64 Q HA 0.101 4.441 4.340 -0.000 0.000 0.195 64 Q C 1.285 177.384 176.000 0.164 0.000 0.963 64 Q CA 1.144 57.062 55.803 0.191 0.000 0.834 64 Q CB -0.312 28.667 28.738 0.402 0.000 0.906 64 Q HN 0.679 nan 8.270 nan 0.000 0.452 65 K N -0.420 120.080 120.400 0.166 0.000 8.623 65 K HA -0.378 3.942 4.320 -0.000 0.000 0.494 65 K C 1.283 177.933 176.600 0.083 0.000 0.366 65 K CA 2.089 58.441 56.287 0.108 0.000 1.954 65 K CB -1.435 31.116 32.500 0.085 0.000 0.699 65 K HN 0.210 nan 8.250 nan 0.000 0.968 66 D N -0.804 119.655 120.400 0.099 0.000 2.103 66 D HA -0.160 4.480 4.640 -0.000 0.000 0.190 66 D C 1.711 178.060 176.300 0.082 0.000 0.997 66 D CA 2.145 56.195 54.000 0.083 0.000 0.833 66 D CB -0.213 40.644 40.800 0.095 0.000 0.961 66 D HN 0.396 nan 8.370 nan 0.000 0.447 67 F N 0.191 120.125 119.950 -0.027 0.000 2.186 67 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 67 F C 1.744 177.477 175.800 -0.111 0.000 1.090 67 F CA 0.630 58.571 58.000 -0.098 0.000 1.307 67 F CB -0.325 38.589 39.000 -0.144 0.000 1.019 67 F HN 0.011 nan 8.300 nan 0.000 0.489 68 L N 1.455 122.519 121.223 -0.265 0.000 2.191 68 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 68 L C 2.632 179.390 176.870 -0.188 0.000 1.103 68 L CA 2.120 56.781 54.840 -0.298 0.000 0.769 68 L CB -1.764 40.315 42.059 0.033 0.000 0.908 68 L HN 0.438 nan 8.230 nan 0.000 0.438 69 E N -1.035 119.097 120.200 -0.113 0.000 2.008 69 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 69 E C 1.974 178.509 176.600 -0.109 0.000 0.986 69 E CA 1.189 57.554 56.400 -0.057 0.000 0.807 69 E CB -1.093 28.596 29.700 -0.018 0.000 0.766 69 E HN 0.536 nan 8.360 nan 0.000 0.450 70 D N -0.113 120.201 120.400 -0.144 0.000 2.170 70 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 70 D C 2.104 178.263 176.300 -0.236 0.000 1.004 70 D CA 1.519 55.425 54.000 -0.157 0.000 0.860 70 D CB 0.003 40.723 40.800 -0.133 0.000 0.931 70 D HN 0.093 nan 8.370 nan 0.000 0.448 71 R N 0.023 120.277 120.500 -0.410 0.000 2.115 71 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 71 R C 2.490 178.754 176.300 -0.060 0.000 1.111 71 R CA 1.388 57.217 56.100 -0.451 0.000 0.976 71 R CB -1.138 28.550 30.300 -1.020 0.000 0.870 71 R HN 0.296 nan 8.270 nan 0.000 0.445 72 R N 0.510 121.056 120.500 0.077 0.000 2.061 72 R HA 0.075 4.415 4.340 -0.000 0.000 0.230 72 R C 2.212 178.556 176.300 0.073 0.000 1.140 72 R CA 1.661 57.886 56.100 0.209 0.000 0.940 72 R CB -1.571 28.807 30.300 0.129 0.000 0.839 72 R HN 0.333 nan 8.270 nan 0.000 0.429 73 A N 0.815 123.632 122.820 -0.005 0.000 2.234 73 A HA 0.249 4.569 4.320 -0.000 0.000 0.216 73 A C 2.665 180.207 177.584 -0.070 0.000 1.167 73 A CA 1.506 53.527 52.037 -0.027 0.000 0.698 73 A CB -0.821 18.159 19.000 -0.034 0.000 0.779 73 A HN 1.047 nan 8.150 nan 0.000 0.475 74 A N 0.180 122.904 122.820 -0.160 0.000 1.978 74 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 74 A C 2.259 179.699 177.584 -0.241 0.000 1.170 74 A CA 1.984 53.822 52.037 -0.331 0.000 0.636 74 A CB -1.298 17.186 19.000 -0.861 0.000 0.810 74 A HN 1.229 nan 8.150 nan 0.000 0.448 75 V N -2.099 117.750 119.914 -0.109 0.000 2.546 75 V HA -0.267 3.853 4.120 -0.000 0.000 0.254 75 V C 1.807 177.919 176.094 0.029 0.000 1.076 75 V CA 2.691 64.996 62.300 0.009 0.000 1.087 75 V CB -0.683 31.184 31.823 0.074 0.000 0.674 75 V HN 0.451 nan 8.190 nan 0.000 0.470 76 D N 0.930 121.337 120.400 0.012 0.000 2.527 76 D HA -0.013 4.627 4.640 -0.000 0.000 0.249 76 D C 2.406 178.740 176.300 0.056 0.000 1.029 76 D CA 2.075 56.096 54.000 0.035 0.000 0.951 76 D CB -0.316 40.496 40.800 0.020 0.000 1.093 76 D HN 0.637 nan 8.370 nan 0.000 0.464 77 T N -1.580 112.997 114.554 0.037 0.000 3.025 77 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 77 T C 1.585 176.372 174.700 0.145 0.000 1.126 77 T CA 0.977 63.126 62.100 0.082 0.000 1.105 77 T CB -0.136 68.744 68.868 0.020 0.000 0.884 77 T HN 0.167 nan 8.240 nan 0.000 0.522 78 Y N -0.742 119.512 120.300 -0.076 0.000 2.921 78 Y HA 0.354 4.903 4.550 -0.000 0.000 0.246 78 Y C 2.312 178.225 175.900 0.022 0.000 1.030 78 Y CA -1.073 56.959 58.100 -0.112 0.000 1.338 78 Y CB -0.184 38.106 38.460 -0.284 0.000 1.493 78 Y HN 0.205 nan 8.280 nan 0.000 0.452 79 c N 2.141 120.600 118.600 -0.235 0.000 2.446 79 c HA -0.062 4.507 4.570 -0.000 0.000 0.277 79 c C 2.704 176.957 174.090 0.271 0.000 1.275 79 c CA 1.398 57.676 56.329 -0.085 0.000 1.727 79 c CB -0.920 41.575 42.510 -0.024 0.000 2.010 79 c HN 0.484 nan 8.230 nan 0.000 0.486 80 R N -0.547 120.083 120.500 0.217 0.000 2.075 80 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 80 R C 2.082 178.468 176.300 0.144 0.000 1.114 80 R CA 1.236 57.434 56.100 0.165 0.000 0.972 80 R CB -0.814 29.528 30.300 0.070 0.000 0.869 80 R HN 0.732 nan 8.270 nan 0.000 0.437 81 H N 1.284 120.377 119.070 0.039 0.000 2.265 81 H HA -0.144 4.412 4.556 -0.000 0.000 0.295 81 H C 1.774 177.137 175.328 0.057 0.000 1.084 81 H CA 1.775 57.846 56.048 0.040 0.000 1.261 81 H CB 0.155 29.952 29.762 0.058 0.000 1.360 81 H HN 0.087 nan 8.280 nan 0.000 0.487 82 N N -0.177 118.657 118.700 0.224 0.000 2.149 82 N HA -0.192 4.547 4.740 -0.000 0.000 0.188 82 N C 1.777 177.375 175.510 0.147 0.000 1.019 82 N CA 1.164 54.296 53.050 0.137 0.000 0.857 82 N CB -0.692 37.808 38.487 0.022 0.000 0.997 82 N HN 0.454 nan 8.380 nan 0.000 0.426 83 Y N 1.631 121.903 120.300 -0.045 0.000 2.165 83 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 83 Y C 2.260 178.063 175.900 -0.161 0.000 1.155 83 Y CA 1.434 59.396 58.100 -0.230 0.000 1.164 83 Y CB -0.882 37.245 38.460 -0.554 0.000 0.978 83 Y HN -0.000 nan 8.280 nan 0.000 0.513 84 G N -0.046 108.837 108.800 0.139 0.000 2.604 84 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 84 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 84 G C 1.862 176.815 174.900 0.089 0.000 1.265 84 G CA 2.190 47.319 45.100 0.048 0.000 0.804 84 G HN 0.321 nan 8.290 nan 0.000 0.579 85 V N 1.470 121.465 119.914 0.135 0.000 2.233 85 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 85 V C 2.816 178.981 176.094 0.120 0.000 1.069 85 V CA 2.390 64.780 62.300 0.150 0.000 1.054 85 V CB -1.101 30.839 31.823 0.195 0.000 0.664 85 V HN 0.537 nan 8.190 nan 0.000 0.453 86 G N -0.576 108.234 108.800 0.016 0.000 3.233 86 G HA2 0.061 4.021 3.960 -0.000 0.000 0.227 86 G HA3 0.061 4.021 3.960 -0.000 0.000 0.227 86 G C 1.132 175.722 174.900 -0.516 0.000 1.175 86 G CA 0.550 45.457 45.100 -0.322 0.000 0.781 86 G HN 0.775 nan 8.290 nan 0.000 0.542 87 E N 0.504 120.600 120.200 -0.173 0.000 2.107 87 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 87 E C 2.258 178.778 176.600 -0.134 0.000 0.982 87 E CA 1.094 57.425 56.400 -0.115 0.000 0.809 87 E CB -0.462 29.317 29.700 0.130 0.000 0.756 87 E HN 0.197 nan 8.360 nan 0.000 0.459 88 S N 1.387 117.059 115.700 -0.047 0.000 2.407 88 S HA -0.275 4.194 4.470 -0.000 0.000 0.244 88 S C 1.746 176.411 174.600 0.109 0.000 1.077 88 S CA 2.363 60.613 58.200 0.084 0.000 1.159 88 S CB -0.679 62.660 63.200 0.231 0.000 1.045 88 S HN 0.622 nan 8.310 nan 0.000 0.438 89 F N 1.674 121.619 119.950 -0.008 0.000 2.678 89 F HA 0.317 4.844 4.527 -0.000 0.000 0.291 89 F C 2.078 177.861 175.800 -0.028 0.000 1.123 89 F CA 0.391 58.361 58.000 -0.051 0.000 1.395 89 F CB -1.556 37.364 39.000 -0.134 0.000 1.121 89 F HN 0.249 nan 8.300 nan 0.000 0.592 90 T N -0.433 113.832 114.554 -0.480 0.000 3.127 90 T HA -0.050 4.299 4.350 -0.000 0.000 0.207 90 T C 1.810 176.557 174.700 0.078 0.000 0.912 90 T CA 1.267 63.284 62.100 -0.139 0.000 2.256 90 T CB -1.101 67.627 68.868 -0.234 0.000 1.591 90 T HN 0.024 nan 8.240 nan 0.000 0.397 91 V N 2.162 122.079 119.914 0.005 0.000 2.511 91 V HA -0.200 3.920 4.120 -0.000 0.000 0.257 91 V C 2.234 178.396 176.094 0.113 0.000 1.088 91 V CA 2.048 64.383 62.300 0.059 0.000 1.098 91 V CB -1.336 30.472 31.823 -0.025 0.000 0.674 91 V HN 0.622 nan 8.190 nan 0.000 0.470 92 Q N -0.473 119.382 119.800 0.091 0.000 2.237 92 Q HA 0.215 4.555 4.340 -0.000 0.000 0.252 92 Q C 0.696 176.781 176.000 0.142 0.000 0.877 92 Q CA -0.149 55.719 55.803 0.108 0.000 1.011 92 Q CB 0.251 29.036 28.738 0.078 0.000 1.118 92 Q HN 0.569 nan 8.270 nan 0.000 0.458 93 R N 0.637 121.264 120.500 0.211 0.000 2.407 93 R HA 0.684 5.024 4.340 -0.000 0.000 0.303 93 R C -0.826 175.683 176.300 0.348 0.000 0.981 93 R CA -0.026 56.221 56.100 0.245 0.000 0.905 93 R CB 0.693 31.136 30.300 0.237 0.000 1.099 93 R HN 0.067 nan 8.270 nan 0.000 0.459 94 R N 2.658 123.323 120.500 0.274 0.000 2.695 94 R HA 0.480 4.820 4.340 -0.000 0.000 0.288 94 R C -1.265 175.161 176.300 0.211 0.000 1.344 94 R CA 0.052 56.325 56.100 0.287 0.000 1.005 94 R CB 0.445 30.870 30.300 0.210 0.000 1.233 94 R HN 0.661 nan 8.270 nan 0.000 0.442 95 V N 0.782 120.850 119.914 0.257 0.000 2.348 95 V HA 0.812 4.932 4.120 -0.000 0.000 0.270 95 V C 0.683 176.814 176.094 0.063 0.000 1.037 95 V CA -0.186 62.212 62.300 0.162 0.000 0.872 95 V CB 0.580 32.526 31.823 0.206 0.000 1.002 95 V HN 1.249 nan 8.190 nan 0.000 0.464 96 E N 6.411 126.623 120.200 0.021 0.000 2.502 96 E HA 0.346 4.696 4.350 -0.000 0.000 0.261 96 E C -2.333 174.256 176.600 -0.018 0.000 0.974 96 E CA -0.756 55.620 56.400 -0.040 0.000 0.936 96 E CB -0.594 29.108 29.700 0.004 0.000 0.926 96 E HN 0.821 nan 8.360 nan 0.000 0.459 97 P HA 0.437 nan 4.420 nan 0.000 0.282 97 P C -0.269 177.084 177.300 0.088 0.000 1.286 97 P CA 0.592 63.731 63.100 0.065 0.000 0.777 97 P CB 0.438 32.128 31.700 -0.018 0.000 1.184 98 K N -0.439 120.041 120.400 0.133 0.000 3.050 98 K HA 0.425 4.745 4.320 -0.000 0.000 0.185 98 K C -0.650 176.019 176.600 0.114 0.000 1.147 98 K CA -0.422 55.928 56.287 0.105 0.000 0.916 98 K CB -0.333 32.228 32.500 0.103 0.000 1.119 98 K HN 0.242 nan 8.250 nan 0.000 0.605 99 V N 1.992 121.962 119.914 0.093 0.000 2.775 99 V HA 0.739 4.859 4.120 -0.000 0.000 0.299 99 V C 0.827 176.979 176.094 0.098 0.000 1.062 99 V CA 0.430 62.786 62.300 0.093 0.000 1.063 99 V CB 1.198 33.060 31.823 0.064 0.000 0.994 99 V HN 0.998 nan 8.190 nan 0.000 0.483 100 T N 0.801 115.425 114.554 0.117 0.000 2.718 100 T HA 0.725 5.075 4.350 -0.000 0.000 0.306 100 T C -1.208 173.579 174.700 0.145 0.000 1.485 100 T CA -0.711 61.473 62.100 0.139 0.000 0.997 100 T CB 1.620 70.585 68.868 0.162 0.000 1.504 100 T HN 0.415 nan 8.240 nan 0.000 0.497 101 V N 1.511 121.516 119.914 0.152 0.000 2.971 101 V HA 0.869 4.989 4.120 -0.000 0.000 0.309 101 V C -1.683 174.445 176.094 0.056 0.000 1.130 101 V CA -0.998 61.303 62.300 0.002 0.000 0.964 101 V CB 1.870 33.674 31.823 -0.032 0.000 1.029 101 V HN 1.193 nan 8.190 nan 0.000 0.427 102 Y N 2.246 122.402 120.300 -0.240 0.000 2.624 102 Y HA 0.816 5.365 4.550 -0.000 0.000 0.334 102 Y C -3.142 172.500 175.900 -0.431 0.000 1.155 102 Y CA -2.863 55.054 58.100 -0.304 0.000 1.046 102 Y CB 1.448 39.824 38.460 -0.139 0.000 1.316 102 Y HN 0.430 nan 8.280 nan 0.000 0.457 103 P HA 0.483 nan 4.420 nan 0.000 0.285 103 P C -0.753 176.502 177.300 -0.075 0.000 1.259 103 P CA 0.184 63.098 63.100 -0.310 0.000 0.794 103 P CB 1.873 33.465 31.700 -0.181 0.000 0.940 114 L N 0.203 121.428 121.223 0.004 0.000 2.529 114 L HA 0.971 5.310 4.340 -0.000 0.000 0.246 114 L C 0.715 177.505 176.870 -0.133 0.000 1.394 114 L CA -0.323 54.491 54.840 -0.043 0.000 0.906 114 L CB -0.092 41.951 42.059 -0.027 0.000 1.170 114 L HN 1.246 nan 8.230 nan 0.000 0.501 115 L N 0.291 121.410 121.223 -0.173 0.000 2.439 115 L HA 0.985 5.324 4.340 -0.000 0.000 0.259 115 L C 0.340 177.013 176.870 -0.327 0.000 1.129 115 L CA -0.842 53.783 54.840 -0.357 0.000 0.803 115 L CB 1.272 43.132 42.059 -0.332 0.000 1.161 115 L HN 0.625 nan 8.230 nan 0.000 0.462 116 V N 0.015 119.635 119.914 -0.489 0.000 2.733 116 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 116 V C -0.478 175.277 176.094 -0.565 0.000 1.084 116 V CA -0.829 61.148 62.300 -0.539 0.000 0.905 116 V CB 1.278 32.618 31.823 -0.804 0.000 1.010 116 V HN 1.176 nan 8.190 nan 0.000 0.424 117 c N 4.264 122.676 118.600 -0.314 0.000 2.301 117 c HA 0.680 5.249 4.570 -0.000 0.000 0.313 117 c C 0.525 174.559 174.090 -0.094 0.000 1.121 117 c CA -0.218 56.005 56.329 -0.177 0.000 1.507 117 c CB -0.153 42.318 42.510 -0.065 0.000 1.975 117 c HN 0.947 nan 8.230 nan 0.000 0.425 118 S N 4.518 120.198 115.700 -0.034 0.000 2.422 118 S HA 0.656 5.126 4.470 -0.000 0.000 0.308 118 S C -0.583 174.115 174.600 0.164 0.000 1.097 118 S CA -0.341 57.928 58.200 0.115 0.000 1.099 118 S CB 0.597 63.969 63.200 0.286 0.000 0.976 118 S HN 0.678 nan 8.310 nan 0.000 0.471 119 V N 4.827 124.847 119.914 0.177 0.000 2.334 119 V HA 0.624 4.743 4.120 -0.000 0.000 0.281 119 V C 0.461 176.776 176.094 0.368 0.000 1.016 119 V CA -0.561 61.878 62.300 0.231 0.000 0.832 119 V CB 0.775 32.691 31.823 0.155 0.000 0.999 119 V HN 0.953 nan 8.190 nan 0.000 0.439 120 N N 2.303 121.178 118.700 0.291 0.000 2.346 120 N HA 0.628 5.368 4.740 -0.000 0.000 0.289 120 N C 0.627 176.250 175.510 0.189 0.000 1.027 120 N CA -0.066 53.118 53.050 0.224 0.000 0.864 120 N CB 1.952 40.521 38.487 0.137 0.000 1.370 120 N HN 1.492 nan 8.380 nan 0.000 0.481 121 G N 0.257 109.125 108.800 0.114 0.000 2.151 121 G HA2 0.108 4.068 3.960 -0.000 0.000 0.140 121 G HA3 0.108 4.068 3.960 -0.000 0.000 0.140 121 G C -0.099 174.902 174.900 0.167 0.000 1.020 121 G CA 0.048 45.207 45.100 0.100 0.000 0.688 121 G HN 1.594 nan 8.290 nan 0.000 0.500 122 F N -0.721 119.348 119.950 0.199 0.000 2.450 122 F HA 0.929 5.456 4.527 -0.000 0.000 0.328 122 F C -0.312 175.775 175.800 0.478 0.000 1.068 122 F CA -2.350 55.770 58.000 0.201 0.000 1.007 122 F CB 1.233 40.290 39.000 0.095 0.000 1.251 122 F HN 0.129 nan 8.300 nan 0.000 0.492 123 Y N 0.836 121.441 120.300 0.509 0.000 2.465 123 Y HA 0.396 4.945 4.550 -0.000 0.000 0.323 123 Y C -2.969 173.223 175.900 0.488 0.000 1.191 123 Y CA -2.212 56.210 58.100 0.536 0.000 1.082 123 Y CB 2.026 40.738 38.460 0.420 0.000 1.334 123 Y HN 0.424 nan 8.280 nan 0.000 0.449 124 P HA 0.140 nan 4.420 nan 0.000 0.272 124 P C 0.467 177.537 177.300 -0.384 0.000 1.254 124 P CA 0.838 63.660 63.100 -0.462 0.000 0.795 124 P CB 0.722 32.268 31.700 -0.256 0.000 1.022 125 G N -0.724 107.465 108.800 -1.017 0.000 2.776 125 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 125 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 125 G C 0.616 175.156 174.900 -0.601 0.000 1.145 125 G CA 0.334 44.493 45.100 -1.567 0.000 0.791 125 G HN 0.543 nan 8.290 nan 0.000 0.530 126 S N 0.256 115.678 115.700 -0.464 0.000 2.528 126 S HA 0.547 5.016 4.470 -0.000 0.000 0.277 126 S C -0.572 173.707 174.600 -0.534 0.000 1.297 126 S CA -0.361 57.603 58.200 -0.392 0.000 1.052 126 S CB 0.461 63.467 63.200 -0.324 0.000 0.917 126 S HN 0.043 nan 8.310 nan 0.000 0.492 127 I N 2.633 122.958 120.570 -0.409 0.000 2.842 127 I HA 0.455 4.624 4.170 -0.000 0.000 0.297 127 I C -0.688 175.260 176.117 -0.281 0.000 1.380 127 I CA -0.259 60.767 61.300 -0.456 0.000 1.018 127 I CB 1.525 39.156 38.000 -0.615 0.000 1.311 127 I HN 0.787 nan 8.210 nan 0.000 0.439 128 E N 5.776 125.837 120.200 -0.231 0.000 2.186 128 E HA 0.693 5.043 4.350 -0.000 0.000 0.255 128 E C -1.747 174.777 176.600 -0.126 0.000 0.881 128 E CA -0.472 55.834 56.400 -0.156 0.000 0.752 128 E CB 1.826 31.453 29.700 -0.122 0.000 1.176 128 E HN 0.357 nan 8.360 nan 0.000 0.421 129 V N 3.381 123.223 119.914 -0.120 0.000 2.638 129 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 129 V C 0.003 176.038 176.094 -0.099 0.000 1.052 129 V CA -0.691 61.555 62.300 -0.090 0.000 0.885 129 V CB 1.633 33.404 31.823 -0.086 0.000 0.999 129 V HN 0.883 nan 8.190 nan 0.000 0.424 130 R N 2.275 122.736 120.500 -0.065 0.000 2.962 130 R HA 0.609 4.949 4.340 -0.000 0.000 0.256 130 R C -1.083 175.268 176.300 0.084 0.000 1.199 130 R CA -0.729 55.302 56.100 -0.114 0.000 1.012 130 R CB 1.875 32.090 30.300 -0.141 0.000 1.289 130 R HN 0.826 nan 8.270 nan 0.000 0.462 131 W N -1.297 119.998 121.300 -0.009 0.000 2.848 131 W HA 0.855 5.514 4.660 -0.000 0.000 0.396 131 W C -0.798 175.726 176.519 0.008 0.000 1.553 131 W CA -0.660 56.685 57.345 0.001 0.000 1.488 131 W CB 0.328 29.790 29.460 0.004 0.000 1.732 131 W HN 0.439 nan 8.180 nan 0.000 0.681 143 V N 1.712 121.612 119.914 -0.024 0.000 2.334 143 V HA 0.571 4.691 4.120 -0.000 0.000 0.281 143 V C 0.463 176.539 176.094 -0.029 0.000 1.016 143 V CA -0.227 62.055 62.300 -0.029 0.000 0.832 143 V CB 1.854 33.667 31.823 -0.018 0.000 0.999 143 V HN 0.675 nan 8.190 nan 0.000 0.439 144 S N 3.444 119.123 115.700 -0.036 0.000 2.438 144 S HA 0.278 4.748 4.470 -0.000 0.000 0.293 144 S C 1.529 176.122 174.600 -0.011 0.000 1.141 144 S CA 0.117 58.301 58.200 -0.026 0.000 1.080 144 S CB 1.240 64.419 63.200 -0.035 0.000 0.978 144 S HN 1.035 nan 8.310 nan 0.000 0.479 145 T N 3.952 118.507 114.554 0.001 0.000 2.493 145 T HA 0.160 4.510 4.350 -0.000 0.000 0.256 145 T C 1.166 175.875 174.700 0.014 0.000 1.195 145 T CA 1.182 63.288 62.100 0.011 0.000 1.183 145 T CB -1.240 67.642 68.868 0.023 0.000 0.863 145 T HN 1.497 nan 8.240 nan 0.000 0.418 146 G N 0.102 108.920 108.800 0.030 0.000 2.341 146 G HA2 0.399 4.359 3.960 -0.000 0.000 0.293 146 G HA3 0.399 4.359 3.960 -0.000 0.000 0.293 146 G C -1.911 173.033 174.900 0.073 0.000 1.298 146 G CA -0.572 44.549 45.100 0.035 0.000 0.868 146 G HN 0.614 nan 8.290 nan 0.000 0.540 147 L N 0.429 121.701 121.223 0.082 0.000 2.410 147 L HA 0.667 5.007 4.340 -0.000 0.000 0.273 147 L C 0.149 177.111 176.870 0.152 0.000 1.152 147 L CA -0.098 54.829 54.840 0.144 0.000 0.855 147 L CB 0.465 42.586 42.059 0.103 0.000 1.129 147 L HN 0.406 nan 8.230 nan 0.000 0.463 148 I N 4.662 125.338 120.570 0.177 0.000 2.418 148 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 148 I C -0.390 175.775 176.117 0.079 0.000 1.008 148 I CA -0.585 60.780 61.300 0.108 0.000 1.104 148 I CB 1.592 39.632 38.000 0.066 0.000 1.264 148 I HN 0.548 nan 8.210 nan 0.000 0.438 149 Q N 5.463 125.262 119.800 -0.003 0.000 2.377 149 Q HA 0.240 4.579 4.340 -0.000 0.000 0.249 149 Q C 0.574 176.459 176.000 -0.192 0.000 1.005 149 Q CA -0.369 55.299 55.803 -0.225 0.000 0.912 149 Q CB 0.890 29.483 28.738 -0.241 0.000 1.223 149 Q HN 0.526 nan 8.270 nan 0.000 0.459 150 N N 1.832 120.407 118.700 -0.209 0.000 2.453 150 N HA -0.103 4.636 4.740 -0.000 0.000 0.183 150 N C 1.213 176.642 175.510 -0.134 0.000 1.041 150 N CA 1.063 54.035 53.050 -0.129 0.000 0.900 150 N CB 0.338 38.763 38.487 -0.103 0.000 0.961 150 N HN 0.906 nan 8.380 nan 0.000 0.443 151 G N 1.602 110.272 108.800 -0.216 0.000 2.320 151 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 151 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 151 G C 0.262 175.085 174.900 -0.129 0.000 1.033 151 G CA 0.481 45.466 45.100 -0.192 0.000 0.620 151 G HN 0.563 nan 8.290 nan 0.000 0.517 152 D N -0.161 120.206 120.400 -0.054 0.000 2.870 152 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 152 D C 0.475 176.875 176.300 0.168 0.000 1.234 152 D CA -0.414 53.633 54.000 0.078 0.000 0.844 152 D CB -1.133 39.690 40.800 0.037 0.000 1.051 152 D HN 0.689 nan 8.370 nan 0.000 0.469 153 W N 0.461 121.641 121.300 -0.199 0.000 5.963 153 W HA -0.221 4.439 4.660 -0.000 0.000 0.400 153 W C 0.029 176.431 176.519 -0.196 0.000 1.530 153 W CA 0.995 58.169 57.345 -0.285 0.000 1.004 153 W CB -2.663 26.570 29.460 -0.379 0.000 2.706 153 W HN 0.385 nan 8.180 nan 0.000 1.495 154 T N -2.434 112.098 114.554 -0.038 0.000 3.295 154 T HA 0.637 4.986 4.350 -0.000 0.000 0.331 154 T C -0.221 174.331 174.700 -0.246 0.000 1.142 154 T CA -1.062 61.050 62.100 0.020 0.000 1.078 154 T CB 0.814 69.693 68.868 0.018 0.000 1.150 154 T HN -0.058 nan 8.240 nan 0.000 0.465 155 F N 1.878 121.628 119.950 -0.335 0.000 2.272 155 F HA 0.834 5.361 4.527 -0.000 0.000 0.316 155 F C 0.791 176.125 175.800 -0.777 0.000 1.068 155 F CA -0.330 57.344 58.000 -0.544 0.000 1.114 155 F CB 0.657 39.278 39.000 -0.631 0.000 1.611 155 F HN 0.973 nan 8.300 nan 0.000 0.519 156 Q N -0.866 118.724 119.800 -0.350 0.000 2.852 156 Q HA 0.473 4.813 4.340 -0.000 0.000 0.250 156 Q C -1.578 174.561 176.000 0.233 0.000 0.988 156 Q CA -0.891 54.898 55.803 -0.023 0.000 0.905 156 Q CB 1.582 30.332 28.738 0.020 0.000 1.896 156 Q HN 0.732 nan 8.270 nan 0.000 0.464 157 T N -0.061 114.705 114.554 0.354 0.000 2.886 157 T HA 0.780 5.130 4.350 -0.000 0.000 0.330 157 T C -1.919 172.883 174.700 0.171 0.000 1.488 157 T CA 0.153 62.392 62.100 0.231 0.000 1.054 157 T CB 1.440 70.446 68.868 0.229 0.000 1.348 157 T HN 1.508 nan 8.240 nan 0.000 0.489 158 L N 2.113 123.395 121.223 0.098 0.000 2.388 158 L HA 1.105 5.445 4.340 -0.000 0.000 0.264 158 L C -0.044 176.831 176.870 0.008 0.000 0.998 158 L CA -0.521 54.349 54.840 0.050 0.000 0.817 158 L CB 0.498 42.585 42.059 0.047 0.000 1.338 158 L HN 1.352 nan 8.230 nan 0.000 0.414 159 V N 0.730 120.629 119.914 -0.026 0.000 2.960 159 V HA 1.076 5.196 4.120 -0.000 0.000 0.315 159 V C 0.200 176.256 176.094 -0.064 0.000 1.087 159 V CA -0.523 61.754 62.300 -0.038 0.000 0.982 159 V CB 1.798 33.596 31.823 -0.041 0.000 1.039 159 V HN 2.521 nan 8.190 nan 0.000 0.437 160 M N 2.273 121.842 119.600 -0.052 0.000 2.465 160 M HA 1.039 5.519 4.480 -0.000 0.000 0.316 160 M C -0.375 175.914 176.300 -0.019 0.000 1.121 160 M CA 0.034 55.297 55.300 -0.062 0.000 0.934 160 M CB 0.420 32.985 32.600 -0.058 0.000 1.692 160 M HN 2.729 nan 8.290 nan 0.000 0.444 161 L N -0.539 120.675 121.223 -0.015 0.000 2.539 161 L HA 1.147 5.487 4.340 -0.000 0.000 0.251 161 L C 0.812 177.705 176.870 0.038 0.000 1.382 161 L CA 0.837 55.709 54.840 0.054 0.000 1.448 161 L CB -0.409 41.722 42.059 0.120 0.000 1.824 161 L HN 2.963 nan 8.230 nan 0.000 0.544 168 G N 0.078 108.839 108.800 -0.065 0.000 2.843 168 G HA2 0.530 4.490 3.960 -0.000 0.000 0.205 168 G HA3 0.530 4.490 3.960 -0.000 0.000 0.205 168 G C 0.764 175.618 174.900 -0.077 0.000 1.160 168 G CA 2.063 47.127 45.100 -0.060 0.000 0.819 168 G HN 2.330 nan 8.290 nan 0.000 0.516 169 E N -1.651 118.495 120.200 -0.089 0.000 6.993 169 E HA 0.128 4.478 4.350 -0.000 0.000 0.276 169 E C 1.411 177.945 176.600 -0.110 0.000 1.113 169 E CA 0.604 56.946 56.400 -0.096 0.000 1.400 169 E CB -2.321 27.333 29.700 -0.077 0.000 0.936 169 E HN 2.124 nan 8.360 nan 0.000 0.285 170 V N -2.322 117.502 119.914 -0.150 0.000 2.024 170 V HA 0.158 4.278 4.120 -0.000 0.000 0.181 170 V C 1.699 177.745 176.094 -0.080 0.000 1.236 170 V CA 3.607 65.807 62.300 -0.166 0.000 2.022 170 V CB -1.305 30.448 31.823 -0.116 0.000 1.043 170 V HN 2.830 nan 8.190 nan 0.000 0.356 171 Y N -3.837 116.458 120.300 -0.009 0.000 2.949 171 Y HA 0.684 5.234 4.550 -0.000 0.000 0.347 171 Y C 0.072 176.021 175.900 0.081 0.000 1.463 171 Y CA 0.256 58.391 58.100 0.058 0.000 1.106 171 Y CB 0.413 38.988 38.460 0.192 0.000 2.479 171 Y HN 1.804 nan 8.280 nan 0.000 0.389 172 T N -0.541 114.081 114.554 0.113 0.000 2.800 172 T HA 0.457 4.807 4.350 -0.000 0.000 0.327 172 T C -2.125 172.650 174.700 0.125 0.000 1.838 172 T CA 0.185 62.351 62.100 0.109 0.000 1.024 172 T CB 0.708 69.619 68.868 0.071 0.000 1.755 172 T HN 2.049 nan 8.240 nan 0.000 0.507 173 c N 2.933 121.598 118.600 0.108 0.000 2.407 173 c HA 0.831 5.401 4.570 -0.000 0.000 0.328 173 c C 0.327 174.464 174.090 0.079 0.000 1.137 173 c CA 0.149 56.538 56.329 0.100 0.000 1.390 173 c CB -0.537 42.014 42.510 0.069 0.000 1.989 173 c HN 1.104 nan 8.230 nan 0.000 0.432 174 Q N 3.275 123.129 119.800 0.089 0.000 2.286 174 Q HA 0.640 4.980 4.340 -0.000 0.000 0.257 174 Q C -0.863 175.147 176.000 0.017 0.000 0.941 174 Q CA -0.150 55.688 55.803 0.059 0.000 0.912 174 Q CB 1.273 30.058 28.738 0.078 0.000 1.192 174 Q HN 1.022 nan 8.270 nan 0.000 0.410 175 V N 1.157 121.073 119.914 0.002 0.000 2.610 175 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 175 V C -0.367 175.711 176.094 -0.026 0.000 1.067 175 V CA -0.267 62.014 62.300 -0.032 0.000 0.894 175 V CB 1.426 33.227 31.823 -0.037 0.000 1.015 175 V HN 1.080 nan 8.190 nan 0.000 0.432 176 E N 3.154 123.323 120.200 -0.052 0.000 2.145 176 E HA 0.637 4.987 4.350 -0.000 0.000 0.262 176 E C -1.153 175.413 176.600 -0.057 0.000 0.883 176 E CA -0.693 55.685 56.400 -0.037 0.000 0.748 176 E CB 1.686 31.358 29.700 -0.046 0.000 1.140 176 E HN 0.745 nan 8.360 nan 0.000 0.417 177 H N 4.060 123.073 119.070 -0.095 0.000 2.600 177 H HA 0.401 4.957 4.556 -0.000 0.000 0.357 177 H C -2.182 173.122 175.328 -0.040 0.000 1.106 177 H CA -2.180 53.808 56.048 -0.099 0.000 1.193 177 H CB 2.805 32.494 29.762 -0.122 0.000 1.594 177 H HN 0.342 nan 8.280 nan 0.000 0.526 178 P HA -0.112 nan 4.420 nan 0.000 0.231 178 P C 0.890 178.336 177.300 0.243 0.000 1.158 178 P CA 0.755 63.941 63.100 0.143 0.000 0.763 178 P CB 0.224 31.948 31.700 0.040 0.000 0.805 179 S N -1.131 114.822 115.700 0.421 0.000 2.481 179 S HA 0.067 4.537 4.470 -0.000 0.000 0.231 179 S C 1.123 175.773 174.600 0.085 0.000 0.996 179 S CA 0.230 58.526 58.200 0.160 0.000 0.942 179 S CB -1.073 62.068 63.200 -0.098 0.000 0.768 179 S HN 0.123 nan 8.310 nan 0.000 0.520 180 V N -1.132 118.837 119.914 0.092 0.000 3.074 180 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 180 V C 1.249 177.376 176.094 0.055 0.000 1.117 180 V CA -0.419 61.916 62.300 0.058 0.000 1.014 180 V CB 1.103 32.951 31.823 0.043 0.000 1.057 180 V HN 0.258 nan 8.190 nan 0.000 0.438 181 T N -1.047 113.532 114.554 0.041 0.000 2.735 181 T HA 0.036 4.386 4.350 -0.000 0.000 0.256 181 T C 0.967 175.684 174.700 0.029 0.000 1.042 181 T CA 1.119 63.239 62.100 0.033 0.000 1.147 181 T CB -0.431 68.454 68.868 0.028 0.000 0.865 181 T HN 1.307 nan 8.240 nan 0.000 0.421 182 S N 3.508 119.224 115.700 0.027 0.000 2.429 182 S HA 0.561 5.031 4.470 -0.000 0.000 0.302 182 S C -2.486 172.130 174.600 0.025 0.000 1.115 182 S CA -1.573 56.641 58.200 0.024 0.000 1.095 182 S CB 0.929 64.142 63.200 0.022 0.000 0.987 182 S HN 0.347 nan 8.310 nan 0.000 0.474 183 P HA 0.206 nan 4.420 nan 0.000 0.272 183 P C -0.658 176.657 177.300 0.024 0.000 1.239 183 P CA -0.293 62.819 63.100 0.021 0.000 0.807 183 P CB 0.384 32.093 31.700 0.015 0.000 0.951 184 L N -1.328 119.909 121.223 0.024 0.000 2.600 184 L HA 0.693 5.033 4.340 -0.000 0.000 0.257 184 L C 0.265 177.155 176.870 0.034 0.000 1.048 184 L CA -0.592 54.265 54.840 0.029 0.000 0.869 184 L CB 2.174 44.251 42.059 0.030 0.000 1.482 184 L HN 0.657 nan 8.230 nan 0.000 0.408 185 T N -1.943 112.637 114.554 0.042 0.000 2.693 185 T HA 0.751 5.101 4.350 -0.000 0.000 0.304 185 T C -1.758 172.978 174.700 0.060 0.000 1.471 185 T CA -0.662 61.470 62.100 0.053 0.000 0.993 185 T CB 1.767 70.670 68.868 0.060 0.000 1.554 185 T HN 0.348 nan 8.240 nan 0.000 0.496 186 V N 0.514 120.474 119.914 0.075 0.000 2.653 186 V HA 0.740 4.860 4.120 -0.000 0.000 0.298 186 V C 0.159 176.321 176.094 0.113 0.000 1.097 186 V CA -0.426 61.926 62.300 0.087 0.000 0.908 186 V CB 0.908 32.788 31.823 0.094 0.000 1.024 186 V HN 1.403 nan 8.190 nan 0.000 0.435 187 E N 3.667 123.928 120.200 0.103 0.000 2.344 187 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 187 E C -0.807 175.905 176.600 0.185 0.000 1.021 187 E CA -0.434 56.036 56.400 0.116 0.000 0.887 187 E CB 0.804 30.540 29.700 0.059 0.000 0.997 187 E HN 0.860 nan 8.360 nan 0.000 0.429 188 W N 2.980 124.292 121.300 0.019 0.000 2.338 188 W HA 0.530 5.190 4.660 -0.000 0.000 0.307 188 W C 0.856 177.384 176.519 0.015 0.000 1.167 188 W CA -0.573 56.786 57.345 0.023 0.000 1.208 188 W CB -0.073 29.400 29.460 0.021 0.000 1.228 188 W HN 1.118 nan 8.180 nan 0.000 0.499 189 R N 0.000 120.323 120.500 -0.294 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 55.834 56.100 -0.444 0.000 0.921 189 R CB 0.000 30.139 30.300 -0.268 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535