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 2uxs_1_B DATA FIRST_RESID 7 DATA SEQUENCE GVQFDVTIEI PKGQRNKYEV DHETGRVRLD RYLYTPMAYP TDYGFIEDTL DATA SEQUENCE GDDGDPLDAL VLLPQPVFPG VLVAARPVGM FRMVDEHGGD DKVLCVPAGD DATA SEQUENCE PRWDHVQDIG DVPAFELDAI KHFFVHYKDL EPGKFVKAAD WVDRAEAEAE DATA SEQUENCE VQRSVERFKA 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.891 174.900 -0.015 0.000 0.946 7 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 8 V N 2.539 122.453 119.914 -0.001 0.000 2.811 8 V HA 0.591 4.711 4.120 -0.000 0.000 0.302 8 V C 0.038 176.075 176.094 -0.095 0.000 1.063 8 V CA 0.948 63.257 62.300 0.014 0.000 1.088 8 V CB 1.171 33.054 31.823 0.101 0.000 0.982 8 V HN 0.938 nan 8.190 nan 0.000 0.485 9 Q N 5.048 124.774 119.800 -0.123 0.000 2.472 9 Q HA 0.721 5.061 4.340 -0.000 0.000 0.281 9 Q C -1.546 174.312 176.000 -0.235 0.000 0.997 9 Q CA -0.816 54.744 55.803 -0.405 0.000 0.828 9 Q CB 2.070 30.631 28.738 -0.294 0.000 1.443 9 Q HN 0.592 nan 8.270 nan 0.000 0.390 10 F N -1.730 118.184 119.950 -0.060 0.000 2.779 10 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 10 F C -1.455 174.291 175.800 -0.090 0.000 1.164 10 F CA -1.299 56.658 58.000 -0.073 0.000 0.924 10 F CB 0.690 39.643 39.000 -0.078 0.000 1.348 10 F HN 0.399 nan 8.300 nan 0.000 0.467 11 D N 1.229 121.748 120.400 0.198 0.000 2.210 11 D HA 0.571 5.211 4.640 -0.000 0.000 0.249 11 D C -0.706 175.628 176.300 0.056 0.000 1.078 11 D CA -0.121 53.921 54.000 0.069 0.000 0.875 11 D CB 2.186 42.979 40.800 -0.013 0.000 1.175 11 D HN 0.454 nan 8.370 nan 0.000 0.440 12 V N 1.941 121.843 119.914 -0.020 0.000 2.513 12 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 12 V C 0.365 176.279 176.094 -0.300 0.000 1.035 12 V CA -0.605 61.596 62.300 -0.166 0.000 0.889 12 V CB 2.035 33.808 31.823 -0.083 0.000 0.988 12 V HN 0.481 nan 8.190 nan 0.000 0.440 13 T N 6.167 120.358 114.554 -0.606 0.000 2.781 13 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 13 T C 0.042 174.459 174.700 -0.472 0.000 1.001 13 T CA -0.262 61.490 62.100 -0.579 0.000 0.950 13 T CB 0.088 68.448 68.868 -0.846 0.000 0.955 13 T HN 0.285 nan 8.240 nan 0.000 0.471 14 I N 4.002 124.436 120.570 -0.227 0.000 2.587 14 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 14 I C 1.349 177.436 176.117 -0.050 0.000 1.134 14 I CA 0.362 61.589 61.300 -0.122 0.000 1.410 14 I CB 0.342 38.300 38.000 -0.070 0.000 1.392 14 I HN 0.780 nan 8.210 nan 0.000 0.545 15 E N 5.586 125.800 120.200 0.024 0.000 2.162 15 E HA 0.232 4.582 4.350 -0.000 0.000 0.193 15 E C -0.066 176.616 176.600 0.136 0.000 0.953 15 E CA 0.668 57.145 56.400 0.129 0.000 0.849 15 E CB 0.512 30.355 29.700 0.238 0.000 0.810 15 E HN 0.503 nan 8.360 nan 0.000 0.470 16 I N 2.124 122.767 120.570 0.121 0.000 2.468 16 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 16 I C -2.630 173.501 176.117 0.023 0.000 1.039 16 I CA -2.742 58.601 61.300 0.071 0.000 1.074 16 I CB 1.961 39.847 38.000 -0.190 0.000 1.228 16 I HN -0.258 nan 8.210 nan 0.000 0.436 17 P HA 0.014 nan 4.420 nan 0.000 0.269 17 P C -0.441 176.872 177.300 0.020 0.000 1.209 17 P CA -0.407 62.687 63.100 -0.009 0.000 0.776 17 P CB 0.574 32.243 31.700 -0.052 0.000 0.876 18 K N 2.048 122.453 120.400 0.009 0.000 2.524 18 K HA 0.066 4.385 4.320 -0.000 0.000 0.279 18 K C 1.233 177.845 176.600 0.019 0.000 0.993 18 K CA 1.387 57.681 56.287 0.013 0.000 1.030 18 K CB -0.683 31.818 32.500 0.003 0.000 0.891 18 K HN 0.808 nan 8.250 nan 0.000 0.488 19 G N 2.398 111.213 108.800 0.026 0.000 2.241 19 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 19 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 19 G C -0.135 174.815 174.900 0.084 0.000 0.998 19 G CA -0.177 44.947 45.100 0.040 0.000 0.621 19 G HN 0.606 nan 8.290 nan 0.000 0.519 20 Q N -0.088 119.785 119.800 0.122 0.000 2.327 20 Q HA 0.479 4.819 4.340 -0.000 0.000 0.254 20 Q C 1.181 177.314 176.000 0.223 0.000 0.952 20 Q CA -0.108 55.802 55.803 0.178 0.000 0.884 20 Q CB 1.540 30.406 28.738 0.214 0.000 1.224 20 Q HN 0.521 nan 8.270 nan 0.000 0.422 21 R N 1.388 122.002 120.500 0.189 0.000 2.279 21 R HA 0.086 4.426 4.340 -0.000 0.000 0.195 21 R C -0.283 176.073 176.300 0.092 0.000 0.905 21 R CA -0.089 56.076 56.100 0.108 0.000 1.044 21 R CB 0.644 30.927 30.300 -0.029 0.000 1.056 21 R HN 0.534 nan 8.270 nan 0.000 0.535 22 N N 2.299 121.089 118.700 0.150 0.000 2.483 22 N HA -0.066 4.674 4.740 -0.000 0.000 0.264 22 N C -0.671 174.722 175.510 -0.196 0.000 1.197 22 N CA 0.523 53.542 53.050 -0.051 0.000 0.927 22 N CB 1.287 39.593 38.487 -0.301 0.000 1.065 22 N HN -0.024 nan 8.380 nan 0.000 0.461 23 K N 3.623 123.930 120.400 -0.154 0.000 2.244 23 K HA 0.180 4.500 4.320 -0.000 0.000 0.263 23 K C -1.051 175.462 176.600 -0.146 0.000 1.103 23 K CA -0.319 55.934 56.287 -0.057 0.000 0.966 23 K CB -0.315 32.276 32.500 0.151 0.000 1.429 23 K HN 0.307 nan 8.250 nan 0.000 0.434 24 Y N 1.867 122.210 120.300 0.071 0.000 2.300 24 Y HA 0.233 4.783 4.550 -0.000 0.000 0.328 24 Y C 0.557 176.514 175.900 0.095 0.000 1.270 24 Y CA -0.107 58.039 58.100 0.077 0.000 1.352 24 Y CB 0.879 39.379 38.460 0.066 0.000 1.286 24 Y HN 0.595 nan 8.280 nan 0.000 0.536 25 E N -0.938 119.407 120.200 0.242 0.000 2.372 25 E HA 0.575 4.925 4.350 -0.000 0.000 0.279 25 E C -2.194 174.448 176.600 0.070 0.000 0.946 25 E CA -0.978 55.516 56.400 0.156 0.000 0.769 25 E CB 1.771 31.536 29.700 0.109 0.000 1.230 25 E HN 0.320 nan 8.360 nan 0.000 0.442 26 V N 2.269 122.175 119.914 -0.014 0.000 2.465 26 V HA 0.122 4.242 4.120 -0.000 0.000 0.279 26 V C 0.021 175.849 176.094 -0.443 0.000 1.045 26 V CA -0.359 61.871 62.300 -0.116 0.000 0.938 26 V CB 1.346 33.217 31.823 0.081 0.000 0.986 26 V HN 0.732 nan 8.190 nan 0.000 0.467 27 D N 3.104 123.351 120.400 -0.255 0.000 2.351 27 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 27 D C 0.576 176.716 176.300 -0.267 0.000 1.137 27 D CA 0.030 53.879 54.000 -0.251 0.000 0.879 27 D CB 0.885 41.632 40.800 -0.088 0.000 1.181 27 D HN 0.668 nan 8.370 nan 0.000 0.448 28 H N 1.327 120.362 119.070 -0.059 0.000 2.551 28 H HA -0.007 4.549 4.556 -0.000 0.000 0.266 28 H C 1.552 176.874 175.328 -0.011 0.000 0.964 28 H CA 0.422 56.426 56.048 -0.072 0.000 1.180 28 H CB 0.845 30.517 29.762 -0.151 0.000 1.408 28 H HN 0.507 nan 8.280 nan 0.000 0.563 29 E N 0.155 120.402 120.200 0.078 0.000 2.079 29 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 29 E C 1.998 178.625 176.600 0.045 0.000 0.961 29 E CA 1.531 57.968 56.400 0.061 0.000 0.823 29 E CB -0.585 29.140 29.700 0.041 0.000 0.789 29 E HN 0.387 nan 8.360 nan 0.000 0.459 30 T N -1.935 112.633 114.554 0.024 0.000 3.035 30 T HA 0.160 4.510 4.350 -0.000 0.000 0.268 30 T C 1.700 176.415 174.700 0.025 0.000 1.109 30 T CA 1.404 63.516 62.100 0.020 0.000 1.119 30 T CB -0.279 68.595 68.868 0.011 0.000 0.900 30 T HN 0.481 nan 8.240 nan 0.000 0.503 31 G N 1.398 110.214 108.800 0.028 0.000 2.184 31 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 31 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 31 G C 0.303 175.219 174.900 0.026 0.000 0.975 31 G CA 0.293 45.418 45.100 0.041 0.000 0.642 31 G HN 0.720 nan 8.290 nan 0.000 0.536 32 R N -0.258 120.249 120.500 0.011 0.000 2.582 32 R HA 0.541 4.881 4.340 -0.000 0.000 0.271 32 R C 0.509 176.819 176.300 0.017 0.000 1.078 32 R CA 0.193 56.301 56.100 0.015 0.000 1.127 32 R CB 1.561 31.870 30.300 0.014 0.000 1.038 32 R HN 0.472 nan 8.270 nan 0.000 0.500 33 V N 1.970 121.904 119.914 0.034 0.000 2.539 33 V HA 0.548 4.668 4.120 -0.000 0.000 0.292 33 V C -0.614 175.540 176.094 0.099 0.000 1.045 33 V CA -0.540 61.798 62.300 0.063 0.000 0.945 33 V CB 1.529 33.385 31.823 0.054 0.000 0.993 33 V HN 0.761 nan 8.190 nan 0.000 0.464 34 R N 5.092 125.677 120.500 0.141 0.000 2.628 34 R HA 0.486 4.826 4.340 -0.000 0.000 0.288 34 R C -1.451 174.956 176.300 0.178 0.000 0.980 34 R CA -0.854 55.324 56.100 0.130 0.000 0.891 34 R CB 1.818 32.158 30.300 0.067 0.000 1.188 34 R HN 0.867 nan 8.270 nan 0.000 0.450 35 L N 5.185 126.487 121.223 0.132 0.000 2.363 35 L HA 0.129 4.469 4.340 -0.000 0.000 0.286 35 L C 0.132 177.014 176.870 0.018 0.000 1.106 35 L CA 0.458 55.309 54.840 0.018 0.000 0.859 35 L CB 0.743 42.800 42.059 -0.003 0.000 1.223 35 L HN 0.911 nan 8.230 nan 0.000 0.446 36 D N 4.897 125.312 120.400 0.024 0.000 2.077 36 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 36 D C 0.781 177.119 176.300 0.064 0.000 0.986 36 D CA 1.303 55.338 54.000 0.058 0.000 0.829 36 D CB 0.456 41.310 40.800 0.090 0.000 0.983 36 D HN 0.686 nan 8.370 nan 0.000 0.453 37 R N -2.206 118.329 120.500 0.059 0.000 2.712 37 R HA 0.180 4.520 4.340 -0.000 0.000 0.272 37 R C -1.709 174.636 176.300 0.075 0.000 1.032 37 R CA -0.893 55.255 56.100 0.080 0.000 0.874 37 R CB -0.010 30.383 30.300 0.154 0.000 1.256 37 R HN 0.047 nan 8.270 nan 0.000 0.468 38 Y N 2.605 122.837 120.300 -0.114 0.000 2.327 38 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 38 Y C -0.014 175.780 175.900 -0.176 0.000 1.035 38 Y CA -0.648 57.371 58.100 -0.136 0.000 1.165 38 Y CB 0.821 39.180 38.460 -0.168 0.000 1.181 38 Y HN 0.506 nan 8.280 nan 0.000 0.494 39 L N 6.627 127.618 121.223 -0.386 0.000 2.506 39 L HA -0.132 4.207 4.340 -0.000 0.000 0.281 39 L C 0.343 177.000 176.870 -0.354 0.000 1.228 39 L CA 0.367 55.072 54.840 -0.224 0.000 0.850 39 L CB 0.265 42.257 42.059 -0.112 0.000 1.110 39 L HN 0.775 nan 8.230 nan 0.000 0.496 40 Y N -0.381 119.829 120.300 -0.149 0.000 2.523 40 Y HA -0.022 4.528 4.550 -0.000 0.000 0.279 40 Y C 1.559 177.397 175.900 -0.105 0.000 1.139 40 Y CA -0.014 58.026 58.100 -0.100 0.000 1.296 40 Y CB -0.016 38.401 38.460 -0.072 0.000 1.045 40 Y HN 0.637 nan 8.280 nan 0.000 0.538 41 T N -1.968 112.580 114.554 -0.011 0.000 2.945 41 T HA 0.329 4.679 4.350 -0.000 0.000 0.286 41 T C -2.602 172.057 174.700 -0.068 0.000 1.025 41 T CA -2.669 59.411 62.100 -0.034 0.000 1.039 41 T CB 1.990 70.828 68.868 -0.050 0.000 1.068 41 T HN -0.178 nan 8.240 nan 0.000 0.497 42 P HA 0.268 nan 4.420 nan 0.000 0.218 42 P C -0.715 176.585 177.300 -0.000 0.000 1.793 42 P CA -0.141 62.945 63.100 -0.024 0.000 0.941 42 P CB -0.417 31.283 31.700 0.001 0.000 1.919 43 M N 0.523 120.121 119.600 -0.004 0.000 2.716 43 M HA 0.795 5.275 4.480 -0.000 0.000 0.307 43 M C -0.448 175.915 176.300 0.104 0.000 1.223 43 M CA -0.990 54.351 55.300 0.068 0.000 0.871 43 M CB 2.871 35.497 32.600 0.044 0.000 1.739 43 M HN -0.039 nan 8.290 nan 0.000 0.475 44 A N 0.628 123.534 122.820 0.143 0.000 2.520 44 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 44 A C -1.773 175.697 177.584 -0.190 0.000 1.051 44 A CA -0.622 51.462 52.037 0.077 0.000 0.690 44 A CB 0.834 19.868 19.000 0.056 0.000 1.281 44 A HN 0.718 nan 8.150 nan 0.000 0.402 45 Y N 2.606 122.677 120.300 -0.382 0.000 2.802 45 Y HA 0.078 4.628 4.550 -0.000 0.000 0.333 45 Y C -0.946 174.581 175.900 -0.622 0.000 1.244 45 Y CA -0.077 57.487 58.100 -0.893 0.000 1.558 45 Y CB 0.386 38.536 38.460 -0.517 0.000 1.233 45 Y HN 0.569 nan 8.280 nan 0.000 0.547 46 P HA -0.072 nan 4.420 nan 0.000 0.221 46 P C 0.230 177.454 177.300 -0.127 0.000 1.150 46 P CA 1.217 64.124 63.100 -0.321 0.000 0.800 46 P CB 0.388 31.896 31.700 -0.319 0.000 0.787 47 T N -3.700 110.806 114.554 -0.080 0.000 2.812 47 T HA 0.392 4.741 4.350 -0.000 0.000 0.294 47 T C -1.120 173.618 174.700 0.064 0.000 1.159 47 T CA -0.848 61.261 62.100 0.016 0.000 1.008 47 T CB 0.954 69.851 68.868 0.049 0.000 1.289 47 T HN -0.318 nan 8.240 nan 0.000 0.514 48 D N 0.748 121.178 120.400 0.051 0.000 2.455 48 D HA 0.383 5.023 4.640 -0.000 0.000 0.241 48 D C -1.172 175.209 176.300 0.134 0.000 1.138 48 D CA 0.682 54.717 54.000 0.059 0.000 0.877 48 D CB 0.147 40.948 40.800 0.001 0.000 1.187 48 D HN 0.547 nan 8.370 nan 0.000 0.451 49 Y N 1.042 121.328 120.300 -0.023 0.000 2.442 49 Y HA 0.615 5.165 4.550 -0.000 0.000 0.344 49 Y C 0.130 176.035 175.900 0.009 0.000 0.976 49 Y CA -0.359 57.752 58.100 0.019 0.000 1.040 49 Y CB 1.638 40.108 38.460 0.016 0.000 1.228 49 Y HN 0.456 nan 8.280 nan 0.000 0.451 50 G N 3.574 112.071 108.800 -0.505 0.000 2.726 50 G HA2 0.469 4.429 3.960 -0.000 0.000 0.198 50 G HA3 0.469 4.429 3.960 -0.000 0.000 0.198 50 G C -1.783 172.946 174.900 -0.285 0.000 1.195 50 G CA -0.249 44.643 45.100 -0.347 0.000 0.951 50 G HN 0.897 nan 8.290 nan 0.000 0.532 51 F N -1.002 118.814 119.950 -0.224 0.000 2.654 51 F HA 0.758 5.285 4.527 -0.000 0.000 0.308 51 F C -0.878 174.816 175.800 -0.176 0.000 1.108 51 F CA -1.576 56.304 58.000 -0.200 0.000 0.957 51 F CB 1.105 40.028 39.000 -0.129 0.000 1.309 51 F HN 0.402 nan 8.300 nan 0.000 0.446 52 I N 2.248 122.762 120.570 -0.094 0.000 2.436 52 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 52 I C 0.196 176.250 176.117 -0.105 0.000 1.083 52 I CA -0.176 60.979 61.300 -0.242 0.000 1.372 52 I CB 0.756 38.439 38.000 -0.529 0.000 1.408 52 I HN 0.631 nan 8.210 nan 0.000 0.516 53 E N 6.038 126.149 120.200 -0.149 0.000 2.465 53 E HA -0.074 4.276 4.350 -0.000 0.000 0.260 53 E C -0.322 176.126 176.600 -0.253 0.000 0.980 53 E CA 0.542 56.884 56.400 -0.097 0.000 0.927 53 E CB 0.202 29.837 29.700 -0.108 0.000 0.934 53 E HN 0.497 nan 8.360 nan 0.000 0.459 54 D N 2.140 122.244 120.400 -0.493 0.000 2.835 54 D HA -0.145 4.495 4.640 -0.000 0.000 0.230 54 D C -0.787 174.945 176.300 -0.947 0.000 1.130 54 D CA 1.436 54.716 54.000 -1.201 0.000 0.738 54 D CB -1.719 38.634 40.800 -0.745 0.000 1.090 54 D HN 0.514 nan 8.370 nan 0.000 0.433 55 T N -2.615 111.607 114.554 -0.553 0.000 2.924 55 T HA 0.754 5.104 4.350 -0.000 0.000 0.291 55 T C -0.530 174.126 174.700 -0.073 0.000 1.045 55 T CA -1.059 60.904 62.100 -0.228 0.000 1.015 55 T CB 2.801 71.550 68.868 -0.197 0.000 1.103 55 T HN 0.051 nan 8.240 nan 0.000 0.496 56 L N 1.412 122.652 121.223 0.027 0.000 2.476 56 L HA 0.728 5.068 4.340 -0.000 0.000 0.269 56 L C 0.364 177.223 176.870 -0.018 0.000 0.965 56 L CA -0.020 54.837 54.840 0.030 0.000 0.845 56 L CB 1.596 43.727 42.059 0.120 0.000 1.259 56 L HN 1.123 nan 8.230 nan 0.000 0.403 57 G N 2.028 110.796 108.800 -0.053 0.000 2.508 57 G HA2 0.215 4.175 3.960 -0.000 0.000 0.278 57 G HA3 0.215 4.175 3.960 -0.000 0.000 0.278 57 G C 0.100 174.976 174.900 -0.041 0.000 1.389 57 G CA 0.186 45.255 45.100 -0.052 0.000 1.050 57 G HN 0.772 nan 8.290 nan 0.000 0.522 58 D N -0.317 120.059 120.400 -0.039 0.000 2.264 58 D HA -0.014 4.625 4.640 -0.000 0.000 0.208 58 D C 0.804 177.083 176.300 -0.035 0.000 0.966 58 D CA 1.198 55.178 54.000 -0.032 0.000 0.864 58 D CB 0.212 40.994 40.800 -0.029 0.000 0.933 58 D HN 0.452 nan 8.370 nan 0.000 0.499 59 D N -0.977 119.396 120.400 -0.044 0.000 2.623 59 D HA 0.194 4.834 4.640 -0.000 0.000 0.252 59 D C 1.266 177.531 176.300 -0.059 0.000 1.294 59 D CA -0.251 53.719 54.000 -0.051 0.000 0.824 59 D CB 0.078 40.844 40.800 -0.057 0.000 1.070 59 D HN 0.180 nan 8.370 nan 0.000 0.487 60 G N 0.874 109.641 108.800 -0.055 0.000 2.166 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 60 G C -0.446 174.395 174.900 -0.098 0.000 0.986 60 G CA 0.329 45.393 45.100 -0.060 0.000 0.683 60 G HN 0.418 nan 8.290 nan 0.000 0.527 61 D N 0.555 120.881 120.400 -0.123 0.000 2.362 61 D HA 0.503 5.143 4.640 -0.000 0.000 0.247 61 D C -1.989 174.169 176.300 -0.238 0.000 1.050 61 D CA -1.473 52.398 54.000 -0.215 0.000 0.839 61 D CB 2.125 42.840 40.800 -0.141 0.000 1.283 61 D HN 0.053 nan 8.370 nan 0.000 0.477 62 P HA -0.001 nan 4.420 nan 0.000 0.268 62 P C -0.020 177.190 177.300 -0.149 0.000 1.208 62 P CA -0.647 62.287 63.100 -0.277 0.000 0.777 62 P CB 0.749 32.210 31.700 -0.397 0.000 0.875 63 L N 3.231 124.388 121.223 -0.109 0.000 2.499 63 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 63 L C 0.327 177.154 176.870 -0.071 0.000 1.195 63 L CA 0.586 55.366 54.840 -0.100 0.000 0.882 63 L CB -0.917 41.054 42.059 -0.146 0.000 1.133 63 L HN 0.268 nan 8.230 nan 0.000 0.483 64 D N 3.609 123.972 120.400 -0.062 0.000 2.362 64 D HA 0.533 5.172 4.640 -0.000 0.000 0.242 64 D C -0.449 175.785 176.300 -0.110 0.000 1.132 64 D CA 0.372 54.321 54.000 -0.085 0.000 0.907 64 D CB 1.250 42.028 40.800 -0.035 0.000 1.195 64 D HN 0.735 nan 8.370 nan 0.000 0.429 65 A N 1.818 124.535 122.820 -0.172 0.000 2.455 65 A HA 0.590 4.910 4.320 -0.000 0.000 0.300 65 A C -1.063 176.494 177.584 -0.045 0.000 1.040 65 A CA -0.693 51.290 52.037 -0.089 0.000 0.697 65 A CB 0.891 19.836 19.000 -0.091 0.000 1.265 65 A HN 0.452 nan 8.150 nan 0.000 0.407 66 L N 2.211 123.480 121.223 0.077 0.000 2.282 66 L HA 0.637 4.977 4.340 -0.000 0.000 0.288 66 L C -0.688 176.210 176.870 0.047 0.000 1.033 66 L CA -0.880 54.039 54.840 0.132 0.000 0.807 66 L CB 1.638 43.826 42.059 0.215 0.000 1.209 66 L HN 0.420 nan 8.230 nan 0.000 0.423 67 V N 4.262 124.178 119.914 0.003 0.000 2.448 67 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 67 V C -0.190 175.831 176.094 -0.122 0.000 1.025 67 V CA -0.658 61.589 62.300 -0.087 0.000 0.859 67 V CB 2.034 33.794 31.823 -0.104 0.000 0.988 67 V HN 0.375 nan 8.190 nan 0.000 0.431 68 L N 6.287 127.355 121.223 -0.257 0.000 2.281 68 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 68 L C -0.233 176.427 176.870 -0.350 0.000 1.074 68 L CA 0.476 55.148 54.840 -0.280 0.000 0.817 68 L CB 0.591 42.409 42.059 -0.403 0.000 1.168 68 L HN 0.466 nan 8.230 nan 0.000 0.434 69 L N 5.191 126.403 121.223 -0.017 0.000 2.409 69 L HA 0.522 4.861 4.340 -0.000 0.000 0.262 69 L C -1.265 175.769 176.870 0.273 0.000 0.992 69 L CA -1.322 53.596 54.840 0.130 0.000 0.817 69 L CB 2.073 44.151 42.059 0.032 0.000 1.350 69 L HN 0.386 nan 8.230 nan 0.000 0.411 70 P HA -0.094 nan 4.420 nan 0.000 0.217 70 P C -0.084 177.273 177.300 0.096 0.000 1.150 70 P CA 1.007 64.219 63.100 0.186 0.000 0.832 70 P CB 0.475 32.258 31.700 0.140 0.000 0.787 71 Q N 0.078 119.918 119.800 0.067 0.000 2.285 71 Q HA 0.405 4.744 4.340 -0.000 0.000 0.269 71 Q C -2.704 173.281 176.000 -0.025 0.000 1.030 71 Q CA -2.440 53.372 55.803 0.014 0.000 0.788 71 Q CB 2.165 30.907 28.738 0.006 0.000 1.266 71 Q HN -0.058 nan 8.270 nan 0.000 0.438 72 P HA 0.046 nan 4.420 nan 0.000 0.269 72 P C -0.466 176.715 177.300 -0.199 0.000 1.209 72 P CA -0.172 62.864 63.100 -0.106 0.000 0.776 72 P CB 0.594 32.226 31.700 -0.114 0.000 0.876 73 V N -0.638 119.165 119.914 -0.185 0.000 3.503 73 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 73 V C 0.098 175.979 176.094 -0.354 0.000 1.102 73 V CA -0.809 61.354 62.300 -0.228 0.000 0.979 73 V CB 0.048 31.830 31.823 -0.069 0.000 1.240 73 V HN 0.238 nan 8.190 nan 0.000 0.444 74 F N -0.071 119.851 119.950 -0.047 0.000 2.397 74 F HA 0.632 5.159 4.527 -0.000 0.000 0.331 74 F C -2.149 173.590 175.800 -0.102 0.000 1.090 74 F CA -2.384 55.569 58.000 -0.079 0.000 1.065 74 F CB 0.950 39.906 39.000 -0.074 0.000 1.184 74 F HN 0.283 nan 8.300 nan 0.000 0.499 75 P HA 0.135 nan 4.420 nan 0.000 0.265 75 P C 0.620 177.915 177.300 -0.009 0.000 1.193 75 P CA 1.072 64.140 63.100 -0.054 0.000 0.765 75 P CB 0.518 32.069 31.700 -0.248 0.000 0.823 76 G N 1.016 109.815 108.800 -0.002 0.000 2.213 76 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 76 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 76 G C 0.085 174.978 174.900 -0.011 0.000 0.991 76 G CA -0.145 44.956 45.100 0.001 0.000 0.629 76 G HN 0.535 nan 8.290 nan 0.000 0.517 77 V N 2.264 122.178 119.914 0.000 0.000 2.614 77 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 77 V C 1.165 177.230 176.094 -0.048 0.000 1.049 77 V CA -0.152 62.148 62.300 0.001 0.000 1.038 77 V CB 1.491 33.338 31.823 0.040 0.000 0.980 77 V HN 0.344 nan 8.190 nan 0.000 0.481 78 L N 5.339 126.534 121.223 -0.046 0.000 2.326 78 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 78 L C -0.210 176.624 176.870 -0.059 0.000 1.092 78 L CA -0.150 54.648 54.840 -0.071 0.000 0.810 78 L CB 1.642 43.669 42.059 -0.054 0.000 1.153 78 L HN 0.567 nan 8.230 nan 0.000 0.439 79 V N 3.167 123.036 119.914 -0.076 0.000 2.577 79 V HA 0.747 4.867 4.120 -0.000 0.000 0.303 79 V C -0.119 175.930 176.094 -0.075 0.000 1.042 79 V CA -0.515 61.744 62.300 -0.069 0.000 0.872 79 V CB 1.752 33.530 31.823 -0.074 0.000 0.998 79 V HN 0.809 nan 8.190 nan 0.000 0.423 80 A N 5.474 128.247 122.820 -0.078 0.000 2.409 80 A HA 0.906 5.226 4.320 -0.000 0.000 0.267 80 A C 0.428 177.910 177.584 -0.170 0.000 1.127 80 A CA 0.431 52.405 52.037 -0.104 0.000 0.795 80 A CB 0.313 19.261 19.000 -0.086 0.000 1.061 80 A HN 2.337 nan 8.150 nan 0.000 0.502 81 A N 2.987 125.638 122.820 -0.281 0.000 2.593 81 A HA 0.910 5.230 4.320 -0.000 0.000 0.290 81 A C -0.370 176.792 177.584 -0.704 0.000 1.126 81 A CA -0.834 50.977 52.037 -0.375 0.000 0.695 81 A CB 1.288 20.151 19.000 -0.228 0.000 1.290 81 A HN 1.322 nan 8.150 nan 0.000 0.414 82 R N -0.105 120.065 120.500 -0.550 0.000 2.725 82 R HA 0.773 5.113 4.340 -0.000 0.000 0.277 82 R C -3.268 172.870 176.300 -0.271 0.000 0.987 82 R CA -1.809 53.965 56.100 -0.544 0.000 0.901 82 R CB 2.128 32.238 30.300 -0.317 0.000 1.207 82 R HN 0.411 nan 8.270 nan 0.000 0.463 83 P HA 0.099 nan 4.420 nan 0.000 0.288 83 P C 0.280 177.596 177.300 0.026 0.000 1.267 83 P CA -0.702 62.449 63.100 0.084 0.000 0.815 83 P CB 1.765 33.603 31.700 0.231 0.000 0.989 84 V N -0.690 119.244 119.914 0.033 0.000 3.398 84 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 84 V C 0.426 176.551 176.094 0.051 0.000 1.496 84 V CA 0.581 62.890 62.300 0.014 0.000 1.044 84 V CB 0.033 31.837 31.823 -0.032 0.000 0.880 84 V HN 0.747 nan 8.190 nan 0.000 0.443 85 G N -0.011 108.854 108.800 0.108 0.000 2.320 85 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 85 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 85 G C -1.751 173.293 174.900 0.240 0.000 1.306 85 G CA -0.199 45.006 45.100 0.175 0.000 0.836 85 G HN 0.476 nan 8.290 nan 0.000 0.517 86 M N 0.117 119.905 119.600 0.313 0.000 2.322 86 M HA 0.660 5.140 4.480 -0.000 0.000 0.285 86 M C -2.030 174.397 176.300 0.212 0.000 1.119 86 M CA -0.835 54.605 55.300 0.234 0.000 0.953 86 M CB 2.094 34.754 32.600 0.101 0.000 1.701 86 M HN 0.564 nan 8.290 nan 0.000 0.479 87 F N 4.825 124.654 119.950 -0.203 0.000 2.390 87 F HA 0.519 5.046 4.527 -0.000 0.000 0.361 87 F C -0.358 175.208 175.800 -0.390 0.000 1.124 87 F CA -0.153 57.440 58.000 -0.677 0.000 1.149 87 F CB 0.526 38.963 39.000 -0.938 0.000 1.160 87 F HN 0.549 nan 8.300 nan 0.000 0.501 88 R N 7.171 127.229 120.500 -0.737 0.000 2.297 88 R HA 0.538 4.878 4.340 -0.000 0.000 0.308 88 R C -0.548 175.221 176.300 -0.886 0.000 1.029 88 R CA -0.464 55.280 56.100 -0.594 0.000 0.929 88 R CB 1.253 31.348 30.300 -0.341 0.000 1.046 88 R HN 0.826 nan 8.270 nan 0.000 0.461 89 M N 2.501 121.745 119.600 -0.594 0.000 2.421 89 M HA 0.358 4.838 4.480 -0.000 0.000 0.287 89 M C -1.879 174.293 176.300 -0.215 0.000 1.183 89 M CA -0.822 54.196 55.300 -0.472 0.000 0.916 89 M CB 2.192 34.509 32.600 -0.470 0.000 1.701 89 M HN 0.322 nan 8.290 nan 0.000 0.470 90 V N 4.514 124.346 119.914 -0.136 0.000 2.378 90 V HA 0.412 4.532 4.120 -0.000 0.000 0.288 90 V C -0.562 175.518 176.094 -0.023 0.000 1.016 90 V CA -0.476 61.786 62.300 -0.063 0.000 0.840 90 V CB 1.231 33.030 31.823 -0.039 0.000 0.994 90 V HN 0.991 nan 8.190 nan 0.000 0.431 91 D N 3.726 124.094 120.400 -0.052 0.000 2.577 91 D HA 0.221 4.861 4.640 -0.000 0.000 0.248 91 D C 1.155 177.239 176.300 -0.360 0.000 1.181 91 D CA -0.265 53.645 54.000 -0.149 0.000 1.083 91 D CB 0.362 41.093 40.800 -0.115 0.000 1.198 91 D HN 0.357 nan 8.370 nan 0.000 0.626 92 E N -0.463 119.322 120.200 -0.692 0.000 2.358 92 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 92 E C 0.555 176.836 176.600 -0.532 0.000 1.010 92 E CA 0.953 56.804 56.400 -0.914 0.000 0.856 92 E CB -0.689 28.336 29.700 -1.124 0.000 0.795 92 E HN 0.634 nan 8.360 nan 0.000 0.504 93 H N 0.621 119.571 119.070 -0.200 0.000 2.537 93 H HA 0.386 4.942 4.556 -0.000 0.000 0.295 93 H C 0.903 176.184 175.328 -0.079 0.000 1.054 93 H CA -0.008 55.974 56.048 -0.109 0.000 1.156 93 H CB 0.559 30.276 29.762 -0.074 0.000 1.468 93 H HN 0.414 nan 8.280 nan 0.000 0.551 94 G N 0.205 108.996 108.800 -0.014 0.000 2.593 94 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 94 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 94 G C 0.560 175.453 174.900 -0.012 0.000 1.312 94 G CA -0.695 44.402 45.100 -0.004 0.000 0.896 94 G HN 0.609 nan 8.290 nan 0.000 0.574 95 G N -0.104 108.683 108.800 -0.020 0.000 2.391 95 G HA2 0.448 4.408 3.960 -0.000 0.000 0.234 95 G HA3 0.448 4.408 3.960 -0.000 0.000 0.234 95 G C -0.137 174.739 174.900 -0.040 0.000 1.284 95 G CA 1.273 46.346 45.100 -0.044 0.000 0.873 95 G HN 1.134 nan 8.290 nan 0.000 0.549 96 D N 1.316 121.676 120.400 -0.067 0.000 2.804 96 D HA 0.208 4.848 4.640 -0.000 0.000 0.209 96 D C -1.550 174.688 176.300 -0.102 0.000 1.314 96 D CA -0.542 53.426 54.000 -0.054 0.000 0.894 96 D CB 1.714 42.511 40.800 -0.004 0.000 1.615 96 D HN 0.214 nan 8.370 nan 0.000 0.571 97 D N 2.070 122.418 120.400 -0.087 0.000 2.340 97 D HA 0.492 5.132 4.640 -0.000 0.000 0.240 97 D C -0.413 175.854 176.300 -0.056 0.000 1.001 97 D CA -0.332 53.606 54.000 -0.103 0.000 0.888 97 D CB 1.785 42.528 40.800 -0.095 0.000 1.310 97 D HN 0.191 nan 8.370 nan 0.000 0.474 98 K N 0.729 121.113 120.400 -0.026 0.000 2.640 98 K HA 0.361 4.681 4.320 -0.000 0.000 0.245 98 K C -1.022 175.619 176.600 0.069 0.000 0.962 98 K CA -0.727 55.570 56.287 0.016 0.000 0.896 98 K CB 2.165 34.674 32.500 0.015 0.000 1.147 98 K HN 0.091 nan 8.250 nan 0.000 0.445 99 V N 3.758 123.696 119.914 0.041 0.000 2.529 99 V HA 0.013 4.132 4.120 -0.000 0.000 0.292 99 V C 0.153 176.333 176.094 0.143 0.000 1.028 99 V CA -0.378 61.974 62.300 0.086 0.000 1.074 99 V CB 0.332 32.173 31.823 0.029 0.000 0.958 99 V HN 0.535 nan 8.190 nan 0.000 0.481 100 L N 6.883 128.227 121.223 0.201 0.000 2.281 100 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 100 L C -0.147 176.778 176.870 0.092 0.000 1.074 100 L CA 0.595 55.542 54.840 0.180 0.000 0.817 100 L CB 0.447 42.656 42.059 0.251 0.000 1.168 100 L HN 0.837 nan 8.230 nan 0.000 0.434 101 C N 4.182 123.496 119.300 0.022 0.000 2.707 101 C HA 0.835 5.295 4.460 -0.000 0.000 0.313 101 C C 0.082 174.932 174.990 -0.233 0.000 1.209 101 C CA -1.000 57.983 59.018 -0.058 0.000 1.635 101 C CB 1.510 29.255 27.740 0.009 0.000 2.206 101 C HN 0.746 nan 8.230 nan 0.000 0.485 102 V N -1.038 118.677 119.914 -0.332 0.000 3.103 102 V HA 0.748 4.868 4.120 -0.000 0.000 0.318 102 V C -3.052 172.735 176.094 -0.512 0.000 1.114 102 V CA -2.739 59.187 62.300 -0.624 0.000 1.020 102 V CB 1.087 32.526 31.823 -0.640 0.000 1.085 102 V HN 0.707 nan 8.190 nan 0.000 0.446 103 P HA 0.340 nan 4.420 nan 0.000 0.267 103 P C -0.337 176.854 177.300 -0.182 0.000 1.205 103 P CA 0.415 63.323 63.100 -0.320 0.000 0.765 103 P CB 0.472 32.038 31.700 -0.224 0.000 0.828 104 A N 3.611 126.335 122.820 -0.160 0.000 2.407 104 A HA 0.486 4.806 4.320 -0.000 0.000 0.248 104 A C 1.500 179.055 177.584 -0.048 0.000 1.082 104 A CA 0.340 52.304 52.037 -0.122 0.000 0.785 104 A CB -0.956 17.947 19.000 -0.162 0.000 1.020 104 A HN 0.826 nan 8.150 nan 0.000 0.489 105 G N 1.101 109.886 108.800 -0.025 0.000 2.269 105 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.277 105 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.277 105 G C 0.017 174.940 174.900 0.039 0.000 1.008 105 G CA 0.761 45.863 45.100 0.004 0.000 0.774 105 G HN 1.041 nan 8.290 nan 0.000 0.511 106 D N 0.022 120.473 120.400 0.085 0.000 2.427 106 D HA 0.401 5.041 4.640 -0.000 0.000 0.226 106 D C -0.384 176.014 176.300 0.164 0.000 1.076 106 D CA -2.185 51.904 54.000 0.147 0.000 0.849 106 D CB 1.385 42.345 40.800 0.267 0.000 1.052 106 D HN 0.133 nan 8.370 nan 0.000 0.515 107 P HA -0.094 nan 4.420 nan 0.000 0.225 107 P C 1.007 178.342 177.300 0.058 0.000 1.148 107 P CA 0.476 63.618 63.100 0.070 0.000 0.779 107 P CB 0.366 32.086 31.700 0.033 0.000 0.780 108 R N -1.579 118.927 120.500 0.010 0.000 2.241 108 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 108 R C 1.175 177.372 176.300 -0.172 0.000 1.101 108 R CA 1.135 57.148 56.100 -0.145 0.000 0.995 108 R CB -0.461 29.672 30.300 -0.279 0.000 0.870 108 R HN 0.357 nan 8.270 nan 0.000 0.463 109 W N -0.596 120.765 121.300 0.101 0.000 3.005 109 W HA 0.173 4.833 4.660 -0.000 0.000 0.374 109 W C 0.681 177.204 176.519 0.006 0.000 1.076 109 W CA -0.649 56.725 57.345 0.049 0.000 1.794 109 W CB 0.521 29.965 29.460 -0.027 0.000 1.113 109 W HN -0.066 nan 8.180 nan 0.000 0.584 110 D N -0.157 120.385 120.400 0.237 0.000 2.218 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.204 110 D C 2.207 178.587 176.300 0.134 0.000 0.976 110 D CA 1.358 55.446 54.000 0.148 0.000 0.853 110 D CB -0.321 40.543 40.800 0.107 0.000 0.939 110 D HN 0.369 nan 8.370 nan 0.000 0.481 111 H N -0.668 118.427 119.070 0.041 0.000 2.555 111 H HA 0.069 4.625 4.556 -0.000 0.000 0.269 111 H C 0.066 175.423 175.328 0.048 0.000 0.988 111 H CA 0.238 56.302 56.048 0.026 0.000 1.178 111 H CB -0.403 29.357 29.762 -0.004 0.000 1.373 111 H HN -0.105 nan 8.280 nan 0.000 0.588 112 V N 2.591 122.312 119.914 -0.321 0.000 2.294 112 V HA 0.099 4.219 4.120 -0.000 0.000 0.272 112 V C 0.366 176.414 176.094 -0.076 0.000 1.027 112 V CA -0.192 61.980 62.300 -0.213 0.000 0.823 112 V CB 1.419 33.134 31.823 -0.180 0.000 1.030 112 V HN 0.210 nan 8.190 nan 0.000 0.457 113 Q N 2.002 121.771 119.800 -0.052 0.000 2.369 113 Q HA 0.292 4.632 4.340 -0.000 0.000 0.254 113 Q C 0.296 176.283 176.000 -0.021 0.000 0.858 113 Q CA 0.627 56.415 55.803 -0.025 0.000 0.961 113 Q CB 0.775 29.508 28.738 -0.008 0.000 1.119 113 Q HN 0.801 nan 8.270 nan 0.000 0.538 114 D N -2.080 118.304 120.400 -0.026 0.000 2.664 114 D HA 0.148 4.788 4.640 -0.000 0.000 0.292 114 D C 0.503 176.782 176.300 -0.035 0.000 1.214 114 D CA -0.323 53.668 54.000 -0.015 0.000 0.932 114 D CB 1.051 41.850 40.800 -0.001 0.000 1.420 114 D HN -0.026 nan 8.370 nan 0.000 0.471 115 I N -0.430 120.125 120.570 -0.025 0.000 2.700 115 I HA 0.114 4.284 4.170 -0.000 0.000 0.261 115 I C 2.066 178.123 176.117 -0.099 0.000 1.219 115 I CA 1.136 62.392 61.300 -0.074 0.000 1.463 115 I CB -0.813 37.161 38.000 -0.044 0.000 1.092 115 I HN 0.377 nan 8.210 nan 0.000 0.452 116 G N 0.669 109.435 108.800 -0.056 0.000 2.470 116 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 116 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 116 G C 1.182 176.043 174.900 -0.064 0.000 1.121 116 G CA 0.843 45.912 45.100 -0.051 0.000 0.766 116 G HN 0.433 nan 8.290 nan 0.000 0.553 117 D N -0.283 120.074 120.400 -0.072 0.000 2.339 117 D HA 0.112 4.752 4.640 -0.000 0.000 0.217 117 D C 0.471 176.710 176.300 -0.102 0.000 1.050 117 D CA 0.120 54.079 54.000 -0.069 0.000 0.856 117 D CB 0.947 41.704 40.800 -0.072 0.000 0.922 117 D HN 0.091 nan 8.370 nan 0.000 0.518 118 V N 2.708 122.530 119.914 -0.153 0.000 2.394 118 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 118 V C -2.124 173.797 176.094 -0.287 0.000 1.031 118 V CA -1.725 60.447 62.300 -0.214 0.000 0.881 118 V CB 1.712 33.370 31.823 -0.275 0.000 0.982 118 V HN -0.124 nan 8.190 nan 0.000 0.451 119 P HA 0.203 nan 4.420 nan 0.000 0.271 119 P C 0.700 177.667 177.300 -0.555 0.000 1.218 119 P CA -0.126 62.690 63.100 -0.474 0.000 0.780 119 P CB 0.880 32.105 31.700 -0.791 0.000 0.901 120 A N 3.536 126.173 122.820 -0.305 0.000 1.903 120 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 120 A C 1.798 179.290 177.584 -0.154 0.000 1.191 120 A CA 2.252 54.178 52.037 -0.185 0.000 0.638 120 A CB -1.856 17.126 19.000 -0.030 0.000 0.823 120 A HN 0.714 nan 8.150 nan 0.000 0.451 121 F N 0.041 119.980 119.950 -0.018 0.000 2.250 121 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 121 F C 1.760 177.557 175.800 -0.005 0.000 1.077 121 F CA 1.588 59.586 58.000 -0.004 0.000 1.348 121 F CB -0.778 38.219 39.000 -0.005 0.000 1.040 121 F HN 0.276 nan 8.300 nan 0.000 0.509 122 E N 1.262 121.149 120.200 -0.522 0.000 2.051 122 E HA -0.033 4.317 4.350 -0.000 0.000 0.189 122 E C 2.070 178.568 176.600 -0.171 0.000 0.979 122 E CA 1.227 57.448 56.400 -0.298 0.000 0.803 122 E CB -0.472 28.939 29.700 -0.481 0.000 0.761 122 E HN 0.519 nan 8.360 nan 0.000 0.451 123 L N 0.729 121.768 121.223 -0.306 0.000 2.083 123 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 123 L C 1.826 178.777 176.870 0.135 0.000 1.083 123 L CA 1.351 55.978 54.840 -0.355 0.000 0.752 123 L CB -0.437 41.094 42.059 -0.880 0.000 0.899 123 L HN 0.138 nan 8.230 nan 0.000 0.433 124 D N 0.206 120.676 120.400 0.116 0.000 2.144 124 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 124 D C 2.249 178.697 176.300 0.248 0.000 0.978 124 D CA 1.385 55.526 54.000 0.236 0.000 0.833 124 D CB -0.068 40.840 40.800 0.180 0.000 0.961 124 D HN 0.293 nan 8.370 nan 0.000 0.470 125 A N 0.627 123.552 122.820 0.175 0.000 1.877 125 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 125 A C 2.334 180.027 177.584 0.182 0.000 1.186 125 A CA 0.990 53.122 52.037 0.159 0.000 0.620 125 A CB -0.795 18.276 19.000 0.118 0.000 0.822 125 A HN 0.187 nan 8.150 nan 0.000 0.443 126 I N -0.315 120.353 120.570 0.163 0.000 2.208 126 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 126 I C 2.560 178.762 176.117 0.142 0.000 1.097 126 I CA 1.992 63.378 61.300 0.144 0.000 1.363 126 I CB -0.204 37.951 38.000 0.258 0.000 1.051 126 I HN 0.406 nan 8.210 nan 0.000 0.413 127 K N 0.104 120.645 120.400 0.235 0.000 2.057 127 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 127 K C 2.405 179.168 176.600 0.271 0.000 1.050 127 K CA 1.410 57.816 56.287 0.199 0.000 0.935 127 K CB -0.302 32.483 32.500 0.474 0.000 0.715 127 K HN 0.403 nan 8.250 nan 0.000 0.439 128 H N -0.136 119.062 119.070 0.213 0.000 2.387 128 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 128 H C 1.924 177.372 175.328 0.201 0.000 1.099 128 H CA 1.926 58.122 56.048 0.245 0.000 1.315 128 H CB -0.202 29.695 29.762 0.225 0.000 1.380 128 H HN 0.314 nan 8.280 nan 0.000 0.513 129 F N 0.597 120.547 119.950 0.000 0.000 2.102 129 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 129 F C 1.908 177.445 175.800 -0.437 0.000 1.105 129 F CA 1.540 59.356 58.000 -0.306 0.000 1.239 129 F CB -0.694 37.930 39.000 -0.626 0.000 0.991 129 F HN 0.010 nan 8.300 nan 0.000 0.474 130 F N -0.402 119.525 119.950 -0.039 0.000 2.407 130 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 130 F C 2.225 178.070 175.800 0.075 0.000 1.097 130 F CA 0.800 58.758 58.000 -0.069 0.000 1.422 130 F CB -1.014 38.045 39.000 0.099 0.000 1.067 130 F HN -0.185 nan 8.300 nan 0.000 0.539 131 V N -0.980 118.974 119.914 0.068 0.000 2.548 131 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 131 V C 1.957 177.800 176.094 -0.418 0.000 1.055 131 V CA 1.718 63.904 62.300 -0.189 0.000 1.065 131 V CB -0.488 31.114 31.823 -0.368 0.000 0.681 131 V HN 0.409 nan 8.190 nan 0.000 0.462 132 H N -1.932 117.047 119.070 -0.152 0.000 2.855 132 H HA 0.071 4.627 4.556 -0.000 0.000 0.259 132 H C 2.149 177.346 175.328 -0.220 0.000 0.972 132 H CA 0.862 56.782 56.048 -0.212 0.000 1.213 132 H CB 0.030 29.593 29.762 -0.331 0.000 1.451 132 H HN 0.653 nan 8.280 nan 0.000 0.484 133 Y N 2.265 122.285 120.300 -0.466 0.000 2.315 133 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 133 Y C 1.295 177.015 175.900 -0.301 0.000 1.154 133 Y CA 0.853 58.596 58.100 -0.595 0.000 1.229 133 Y CB -0.355 37.301 38.460 -1.340 0.000 0.980 133 Y HN -0.127 nan 8.280 nan 0.000 0.540 134 K N 0.259 120.238 120.400 -0.701 0.000 2.410 134 K HA 0.021 4.341 4.320 -0.000 0.000 0.200 134 K C 0.656 177.095 176.600 -0.269 0.000 1.023 134 K CA 0.351 56.301 56.287 -0.561 0.000 1.149 134 K CB 0.152 32.250 32.500 -0.671 0.000 0.859 134 K HN 0.228 nan 8.250 nan 0.000 0.514 135 D N 1.363 121.664 120.400 -0.165 0.000 2.158 135 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 135 D C 1.207 177.460 176.300 -0.077 0.000 0.995 135 D CA 1.199 55.155 54.000 -0.074 0.000 0.846 135 D CB 0.152 40.952 40.800 -0.000 0.000 0.941 135 D HN 0.208 nan 8.370 nan 0.000 0.456 136 L N 0.214 121.385 121.223 -0.087 0.000 2.685 136 L HA 0.198 4.538 4.340 -0.000 0.000 0.233 136 L C 0.317 177.074 176.870 -0.188 0.000 1.173 136 L CA -0.018 54.776 54.840 -0.077 0.000 0.961 136 L CB 0.154 42.215 42.059 0.003 0.000 1.217 136 L HN -0.189 nan 8.230 nan 0.000 0.478 137 E N 1.352 121.405 120.200 -0.246 0.000 2.073 137 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 137 E C -2.296 174.161 176.600 -0.239 0.000 0.917 137 E CA -2.147 54.033 56.400 -0.368 0.000 0.757 137 E CB 1.434 30.900 29.700 -0.389 0.000 1.111 137 E HN -0.065 nan 8.360 nan 0.000 0.410 138 P HA 0.001 nan 4.420 nan 0.000 0.264 138 P C 0.689 177.923 177.300 -0.111 0.000 1.183 138 P CA 0.833 63.858 63.100 -0.126 0.000 0.763 138 P CB 0.764 32.397 31.700 -0.111 0.000 0.807 139 G N 2.179 110.946 108.800 -0.055 0.000 2.304 139 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.252 139 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.252 139 G C -0.059 174.777 174.900 -0.106 0.000 1.014 139 G CA -0.035 45.038 45.100 -0.044 0.000 0.619 139 G HN 0.568 nan 8.290 nan 0.000 0.525 140 K N 0.621 120.926 120.400 -0.158 0.000 2.227 140 K HA 0.628 4.948 4.320 -0.000 0.000 0.280 140 K C -0.265 176.250 176.600 -0.141 0.000 1.041 140 K CA -0.183 55.940 56.287 -0.274 0.000 0.905 140 K CB 0.990 33.324 32.500 -0.276 0.000 1.068 140 K HN 0.543 nan 8.250 nan 0.000 0.470 141 F N -1.322 118.534 119.950 -0.156 0.000 2.715 141 F HA 0.682 5.209 4.527 -0.000 0.000 0.318 141 F C -1.445 174.295 175.800 -0.101 0.000 1.141 141 F CA -1.364 56.560 58.000 -0.127 0.000 0.950 141 F CB 0.830 39.767 39.000 -0.105 0.000 1.374 141 F HN 0.090 nan 8.300 nan 0.000 0.477 142 V N 1.015 121.113 119.914 0.307 0.000 2.709 142 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 142 V C -0.152 176.055 176.094 0.188 0.000 1.062 142 V CA -0.466 61.946 62.300 0.187 0.000 0.901 142 V CB 1.748 33.620 31.823 0.081 0.000 1.003 142 V HN 0.976 nan 8.190 nan 0.000 0.425 143 K N 3.621 124.107 120.400 0.144 0.000 2.424 143 K HA 0.562 4.882 4.320 -0.000 0.000 0.198 143 K C 1.036 177.639 176.600 0.005 0.000 1.190 143 K CA 1.157 57.491 56.287 0.079 0.000 0.935 143 K CB 0.823 33.403 32.500 0.134 0.000 1.087 143 K HN 0.635 nan 8.250 nan 0.000 0.524 144 A N 0.956 123.758 122.820 -0.030 0.000 2.213 144 A HA 0.709 5.029 4.320 -0.000 0.000 0.220 144 A C 0.086 177.594 177.584 -0.125 0.000 2.232 144 A CA 0.381 52.371 52.037 -0.079 0.000 1.017 144 A CB -0.543 18.394 19.000 -0.105 0.000 1.372 144 A HN 0.871 nan 8.150 nan 0.000 0.614 145 A N 0.747 123.407 122.820 -0.267 0.000 1.554 145 A HA 0.210 4.530 4.320 -0.000 0.000 0.210 145 A C -0.372 177.010 177.584 -0.336 0.000 1.250 145 A CA 0.927 52.701 52.037 -0.440 0.000 0.617 145 A CB -1.823 17.132 19.000 -0.076 0.000 1.224 145 A HN 1.415 nan 8.150 nan 0.000 0.190 146 D N 0.490 120.558 120.400 -0.553 0.000 2.759 146 D HA 0.670 5.309 4.640 -0.000 0.000 0.321 146 D C -0.613 175.462 176.300 -0.375 0.000 1.267 146 D CA -0.598 53.240 54.000 -0.270 0.000 0.933 146 D CB 0.497 41.251 40.800 -0.076 0.000 1.431 146 D HN 0.589 nan 8.370 nan 0.000 0.504 147 W N 0.240 121.589 121.300 0.083 0.000 2.606 147 W HA 0.572 5.232 4.660 -0.000 0.000 0.332 147 W C -0.075 176.476 176.519 0.054 0.000 1.052 147 W CA -0.599 56.817 57.345 0.118 0.000 1.223 147 W CB 1.974 31.523 29.460 0.148 0.000 1.383 147 W HN 0.401 nan 8.180 nan 0.000 0.524 148 V N -0.805 119.295 119.914 0.311 0.000 3.141 148 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 148 V C -0.454 175.752 176.094 0.186 0.000 1.157 148 V CA -1.133 61.276 62.300 0.182 0.000 1.041 148 V CB 1.517 33.393 31.823 0.088 0.000 1.071 148 V HN 0.575 nan 8.190 nan 0.000 0.441 149 D N 0.690 121.161 120.400 0.118 0.000 2.423 149 D HA 0.227 4.867 4.640 -0.000 0.000 0.255 149 D C 1.169 177.520 176.300 0.084 0.000 1.174 149 D CA -0.541 53.515 54.000 0.093 0.000 1.008 149 D CB 0.779 41.616 40.800 0.061 0.000 1.101 149 D HN 0.719 nan 8.370 nan 0.000 0.516 150 R N 0.089 120.629 120.500 0.066 0.000 2.133 150 R HA -0.246 4.094 4.340 -0.000 0.000 0.247 150 R C 1.839 178.172 176.300 0.056 0.000 1.151 150 R CA 1.713 57.849 56.100 0.060 0.000 0.971 150 R CB -0.706 29.616 30.300 0.037 0.000 0.866 150 R HN 0.577 nan 8.270 nan 0.000 0.447 151 A N 1.474 124.322 122.820 0.046 0.000 1.849 151 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 151 A C 1.978 179.586 177.584 0.040 0.000 1.202 151 A CA 1.959 54.020 52.037 0.039 0.000 0.629 151 A CB -0.673 18.347 19.000 0.033 0.000 0.834 151 A HN 0.580 nan 8.150 nan 0.000 0.447 152 E N -0.439 119.786 120.200 0.042 0.000 2.110 152 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 152 E C 2.348 178.969 176.600 0.036 0.000 0.988 152 E CA 0.798 57.218 56.400 0.034 0.000 0.804 152 E CB -0.336 29.383 29.700 0.032 0.000 0.745 152 E HN 0.623 nan 8.360 nan 0.000 0.458 153 A N 1.918 124.771 122.820 0.056 0.000 1.873 153 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 153 A C 1.985 179.602 177.584 0.056 0.000 1.193 153 A CA 1.713 53.788 52.037 0.063 0.000 0.629 153 A CB -0.537 18.522 19.000 0.098 0.000 0.826 153 A HN 0.185 nan 8.150 nan 0.000 0.447 154 E N -0.562 119.677 120.200 0.065 0.000 2.153 154 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 154 E C 2.287 178.912 176.600 0.042 0.000 0.988 154 E CA 0.895 57.336 56.400 0.068 0.000 0.811 154 E CB -0.257 29.480 29.700 0.061 0.000 0.746 154 E HN 0.646 nan 8.360 nan 0.000 0.466 155 A N 1.226 124.063 122.820 0.029 0.000 1.872 155 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 155 A C 2.072 179.658 177.584 0.003 0.000 1.187 155 A CA 1.462 53.509 52.037 0.016 0.000 0.614 155 A CB -0.314 18.693 19.000 0.013 0.000 0.826 155 A HN 0.093 nan 8.150 nan 0.000 0.442 156 E N 0.152 120.349 120.200 -0.004 0.000 2.077 156 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 156 E C 1.870 178.446 176.600 -0.039 0.000 0.989 156 E CA 1.458 57.845 56.400 -0.022 0.000 0.800 156 E CB -0.544 29.139 29.700 -0.029 0.000 0.746 156 E HN 0.229 nan 8.360 nan 0.000 0.452 157 V N 0.600 120.487 119.914 -0.045 0.000 2.252 157 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 157 V C 2.511 178.579 176.094 -0.043 0.000 1.056 157 V CA 2.234 64.484 62.300 -0.083 0.000 1.022 157 V CB -0.709 31.069 31.823 -0.074 0.000 0.641 157 V HN 0.310 nan 8.190 nan 0.000 0.445 158 Q N -0.035 119.762 119.800 -0.005 0.000 2.112 158 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 158 Q C 2.328 178.331 176.000 0.005 0.000 0.987 158 Q CA 1.923 57.732 55.803 0.010 0.000 0.858 158 Q CB -0.331 28.418 28.738 0.019 0.000 0.905 158 Q HN 0.508 nan 8.270 nan 0.000 0.420 159 R N -1.074 119.424 120.500 -0.003 0.000 2.092 159 R HA -0.019 4.321 4.340 -0.000 0.000 0.231 159 R C 2.348 178.648 176.300 -0.000 0.000 1.119 159 R CA 1.378 57.477 56.100 -0.002 0.000 0.970 159 R CB -0.121 30.174 30.300 -0.009 0.000 0.864 159 R HN 0.170 nan 8.270 nan 0.000 0.440 160 S N 0.079 115.769 115.700 -0.017 0.000 2.428 160 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 160 S C 1.979 176.593 174.600 0.023 0.000 1.014 160 S CA 0.631 58.822 58.200 -0.015 0.000 0.957 160 S CB 0.118 63.281 63.200 -0.062 0.000 0.784 160 S HN 0.063 nan 8.310 nan 0.000 0.499 161 V N 1.533 121.455 119.914 0.012 0.000 2.358 161 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 161 V C 2.389 178.550 176.094 0.112 0.000 1.047 161 V CA 1.713 64.045 62.300 0.054 0.000 1.035 161 V CB -0.517 31.321 31.823 0.026 0.000 0.658 161 V HN 0.344 nan 8.190 nan 0.000 0.452 162 E N -0.320 119.918 120.200 0.065 0.000 2.152 162 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 162 E C 2.405 179.032 176.600 0.046 0.000 0.983 162 E CA 0.780 57.211 56.400 0.052 0.000 0.818 162 E CB -0.159 29.558 29.700 0.027 0.000 0.758 162 E HN 0.383 nan 8.360 nan 0.000 0.467 163 R N -0.944 119.585 120.500 0.049 0.000 2.092 163 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 163 R C 1.945 178.278 176.300 0.053 0.000 1.119 163 R CA 1.019 57.140 56.100 0.035 0.000 0.970 163 R CB -0.262 30.052 30.300 0.025 0.000 0.864 163 R HN 0.204 nan 8.270 nan 0.000 0.440 164 F N 1.606 121.533 119.950 -0.038 0.000 2.269 164 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 164 F C 1.241 177.027 175.800 -0.023 0.000 1.082 164 F CA 1.471 59.450 58.000 -0.035 0.000 1.360 164 F CB 0.209 39.188 39.000 -0.035 0.000 1.041 164 F HN -0.182 nan 8.300 nan 0.000 0.512 165 K N 0.013 120.402 120.400 -0.018 0.000 2.458 165 K HA 0.330 4.650 4.320 -0.000 0.000 0.194 165 K C 0.302 176.840 176.600 -0.102 0.000 1.024 165 K CA 0.207 56.445 56.287 -0.082 0.000 1.108 165 K CB 0.186 32.700 32.500 0.022 0.000 0.846 165 K HN 0.220 nan 8.250 nan 0.000 0.518 166 A N 0.000 122.757 122.820 -0.105 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 166 A CB 0.000 18.971 19.000 -0.047 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486