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 2x89_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG SVQAGGSLRL ScAASGYTDS RYcMAWFRQA PGKEREWVAR DATA SEQUENCE INSGRDITYY ADSVKGRFTF SQDNAKNTVY LQMDSLEPED TATYYcATDI DATA SEQUENCE PLRcRDIVAK GGDGFRYWGQ GTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.894 176.000 -0.176 0.000 1.003 1 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 1 Q CB 0.000 28.674 28.738 -0.107 0.000 1.108 2 V N 3.127 122.887 119.914 -0.257 0.000 2.521 2 V HA 0.160 4.280 4.120 0.000 0.000 0.286 2 V C -0.132 175.828 176.094 -0.224 0.000 1.034 2 V CA 0.739 62.810 62.300 -0.381 0.000 1.045 2 V CB 1.130 32.571 31.823 -0.637 0.000 0.974 2 V HN 0.215 nan 8.190 nan 0.000 0.480 3 Q N 3.572 123.255 119.800 -0.194 0.000 2.347 3 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 3 Q C -1.693 174.246 176.000 -0.101 0.000 1.064 3 Q CA -0.910 54.826 55.803 -0.112 0.000 0.800 3 Q CB 2.657 31.351 28.738 -0.075 0.000 1.304 3 Q HN 0.469 nan 8.270 nan 0.000 0.438 4 L N 2.361 123.545 121.223 -0.065 0.000 2.317 4 L HA 0.400 4.740 4.340 0.000 0.000 0.281 4 L C -0.705 176.153 176.870 -0.021 0.000 1.024 4 L CA -0.333 54.473 54.840 -0.057 0.000 0.810 4 L CB 1.712 43.734 42.059 -0.061 0.000 1.240 4 L HN 0.487 nan 8.230 nan 0.000 0.427 5 Q N 2.499 122.291 119.800 -0.013 0.000 2.327 5 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 5 Q C -1.016 175.004 176.000 0.034 0.000 1.022 5 Q CA -0.477 55.335 55.803 0.016 0.000 0.773 5 Q CB 2.072 30.822 28.738 0.019 0.000 1.251 5 Q HN 0.598 nan 8.270 nan 0.000 0.457 6 E N 0.490 120.726 120.200 0.060 0.000 2.369 6 E HA 0.876 5.226 4.350 0.000 0.000 0.270 6 E C -0.803 175.874 176.600 0.129 0.000 0.909 6 E CA -1.032 55.441 56.400 0.121 0.000 0.775 6 E CB 1.949 31.738 29.700 0.149 0.000 1.270 6 E HN 0.495 nan 8.360 nan 0.000 0.445 7 S N -0.554 115.243 115.700 0.163 0.000 2.683 7 S HA 0.680 5.151 4.470 0.000 0.000 0.269 7 S C 0.538 175.189 174.600 0.085 0.000 1.165 7 S CA -0.270 57.992 58.200 0.104 0.000 0.840 7 S CB 0.903 64.153 63.200 0.084 0.000 1.169 7 S HN 1.509 nan 8.310 nan 0.000 0.490 8 G N -0.645 108.170 108.800 0.026 0.000 2.184 8 G HA2 0.130 4.090 3.960 0.000 0.000 0.206 8 G HA3 0.130 4.090 3.960 0.000 0.000 0.206 8 G C 0.742 175.581 174.900 -0.102 0.000 0.995 8 G CA 0.202 45.280 45.100 -0.037 0.000 0.651 8 G HN 1.619 nan 8.290 nan 0.000 0.511 9 G N -0.244 108.509 108.800 -0.079 0.000 2.606 9 G HA2 0.726 4.686 3.960 0.000 0.000 0.252 9 G HA3 0.726 4.686 3.960 0.000 0.000 0.252 9 G C 0.446 175.297 174.900 -0.083 0.000 1.206 9 G CA 0.413 45.449 45.100 -0.105 0.000 0.861 9 G HN 1.542 nan 8.290 nan 0.000 0.561 10 G N -1.577 107.172 108.800 -0.085 0.000 2.506 10 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 10 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 10 G C -1.032 173.839 174.900 -0.048 0.000 1.425 10 G CA -0.465 44.599 45.100 -0.060 0.000 0.788 10 G HN 0.862 nan 8.290 nan 0.000 0.490 11 S N 0.276 115.956 115.700 -0.033 0.000 2.474 11 S HA 0.619 5.089 4.470 0.000 0.000 0.320 11 S C 0.407 174.991 174.600 -0.027 0.000 1.067 11 S CA -0.351 57.836 58.200 -0.022 0.000 1.127 11 S CB 0.766 63.961 63.200 -0.010 0.000 0.971 11 S HN 1.524 nan 8.310 nan 0.000 0.472 12 V N 1.961 121.856 119.914 -0.031 0.000 3.182 12 V HA 0.687 4.807 4.120 0.000 0.000 0.311 12 V C -0.916 175.165 176.094 -0.023 0.000 1.221 12 V CA -1.151 61.128 62.300 -0.035 0.000 1.060 12 V CB 1.323 33.114 31.823 -0.054 0.000 1.164 12 V HN 0.577 nan 8.190 nan 0.000 0.466 13 Q N 0.887 120.673 119.800 -0.023 0.000 2.215 13 Q HA 0.785 5.125 4.340 0.000 0.000 0.256 13 Q C 0.005 175.997 176.000 -0.013 0.000 0.972 13 Q CA -0.171 55.624 55.803 -0.015 0.000 0.889 13 Q CB 1.617 30.347 28.738 -0.014 0.000 1.281 13 Q HN 1.245 nan 8.270 nan 0.000 0.456 14 A N 0.587 123.404 122.820 -0.006 0.000 2.540 14 A HA 0.411 4.731 4.320 0.000 0.000 0.239 14 A C 1.151 178.730 177.584 -0.008 0.000 1.061 14 A CA 0.894 52.930 52.037 -0.002 0.000 0.758 14 A CB -0.863 18.138 19.000 0.001 0.000 0.991 14 A HN 1.041 nan 8.150 nan 0.000 0.502 15 G N 1.351 110.146 108.800 -0.008 0.000 2.217 15 G HA2 -0.025 3.935 3.960 0.000 0.000 0.246 15 G HA3 -0.025 3.935 3.960 0.000 0.000 0.246 15 G C 1.024 175.911 174.900 -0.022 0.000 0.990 15 G CA 0.542 45.634 45.100 -0.014 0.000 0.627 15 G HN 1.910 nan 8.290 nan 0.000 0.522 16 G N -0.374 108.410 108.800 -0.027 0.000 2.516 16 G HA2 0.593 4.553 3.960 0.000 0.000 0.276 16 G HA3 0.593 4.553 3.960 0.000 0.000 0.276 16 G C -0.007 174.857 174.900 -0.061 0.000 1.390 16 G CA 0.794 45.868 45.100 -0.044 0.000 1.050 16 G HN 1.104 nan 8.290 nan 0.000 0.519 17 S N -1.560 114.086 115.700 -0.090 0.000 2.564 17 S HA 0.670 5.141 4.470 0.000 0.000 0.274 17 S C -0.961 173.537 174.600 -0.170 0.000 1.124 17 S CA -0.410 57.712 58.200 -0.130 0.000 0.869 17 S CB 1.757 64.885 63.200 -0.120 0.000 1.105 17 S HN 0.475 nan 8.310 nan 0.000 0.472 18 L N 1.597 122.670 121.223 -0.249 0.000 2.422 18 L HA 0.604 4.944 4.340 0.000 0.000 0.264 18 L C -0.469 176.207 176.870 -0.323 0.000 0.984 18 L CA -0.614 54.061 54.840 -0.275 0.000 0.819 18 L CB 2.320 44.181 42.059 -0.330 0.000 1.330 18 L HN 0.522 nan 8.230 nan 0.000 0.410 19 R N 3.255 123.601 120.500 -0.256 0.000 2.287 19 R HA 0.544 4.885 4.340 0.000 0.000 0.316 19 R C -1.265 174.939 176.300 -0.160 0.000 1.050 19 R CA -0.482 55.478 56.100 -0.233 0.000 0.983 19 R CB 0.568 30.730 30.300 -0.230 0.000 1.140 19 R HN 0.558 nan 8.270 nan 0.000 0.528 20 L N 3.122 124.194 121.223 -0.252 0.000 2.371 20 L HA 0.345 4.685 4.340 0.000 0.000 0.272 20 L C 0.333 177.295 176.870 0.153 0.000 1.124 20 L CA -0.396 54.337 54.840 -0.178 0.000 0.816 20 L CB 1.556 43.239 42.059 -0.627 0.000 1.129 20 L HN 0.676 nan 8.230 nan 0.000 0.448 21 S N 1.364 117.231 115.700 0.277 0.000 2.532 21 S HA 0.645 5.115 4.470 0.000 0.000 0.301 21 S C -0.763 174.040 174.600 0.338 0.000 1.083 21 S CA -0.816 57.550 58.200 0.276 0.000 1.025 21 S CB 2.061 65.364 63.200 0.173 0.000 1.056 21 S HN 0.700 nan 8.310 nan 0.000 0.494 22 c N 1.678 120.419 118.600 0.235 0.000 2.783 22 c HA 0.937 5.507 4.570 0.000 0.000 0.312 22 c C -0.600 173.517 174.090 0.046 0.000 1.182 22 c CA 0.279 56.665 56.329 0.095 0.000 1.432 22 c CB 0.571 43.038 42.510 -0.072 0.000 1.933 22 c HN 1.424 nan 8.230 nan 0.000 0.473 23 A N 3.051 125.892 122.820 0.035 0.000 2.574 23 A HA 0.959 5.279 4.320 0.000 0.000 0.297 23 A C -1.079 176.513 177.584 0.014 0.000 1.062 23 A CA 0.141 52.224 52.037 0.076 0.000 0.686 23 A CB 1.323 20.352 19.000 0.047 0.000 1.285 23 A HN 2.155 nan 8.150 nan 0.000 0.403 24 A N 0.867 123.674 122.820 -0.022 0.000 2.386 24 A HA 0.864 5.184 4.320 0.000 0.000 0.311 24 A C 0.047 177.575 177.584 -0.094 0.000 1.068 24 A CA 0.129 52.057 52.037 -0.182 0.000 0.743 24 A CB 1.233 19.972 19.000 -0.436 0.000 1.258 24 A HN 2.112 nan 8.150 nan 0.000 0.429 25 S N 0.469 116.118 115.700 -0.085 0.000 2.638 25 S HA 0.785 5.255 4.470 0.000 0.000 0.298 25 S C 0.740 175.252 174.600 -0.146 0.000 1.111 25 S CA 0.092 58.263 58.200 -0.049 0.000 1.027 25 S CB 1.499 64.678 63.200 -0.034 0.000 1.064 25 S HN 2.607 nan 8.310 nan 0.000 0.525 26 G N -0.323 108.418 108.800 -0.098 0.000 2.184 26 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 26 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 26 G C -0.470 174.311 174.900 -0.199 0.000 0.995 26 G CA -0.394 44.599 45.100 -0.179 0.000 0.651 26 G HN 0.679 nan 8.290 nan 0.000 0.511 27 Y N 1.979 122.255 120.300 -0.040 0.000 2.334 27 Y HA 0.544 5.095 4.550 0.000 0.000 0.328 27 Y C 1.373 177.300 175.900 0.046 0.000 1.130 27 Y CA 0.081 58.187 58.100 0.009 0.000 1.163 27 Y CB 1.331 39.824 38.460 0.054 0.000 1.207 27 Y HN 0.253 nan 8.280 nan 0.000 0.471 28 T N -0.114 114.581 114.554 0.234 0.000 2.928 28 T HA 0.092 4.442 4.350 0.000 0.000 0.305 28 T C 0.411 175.191 174.700 0.135 0.000 1.035 28 T CA -0.137 62.044 62.100 0.136 0.000 1.145 28 T CB 0.317 69.240 68.868 0.093 0.000 0.963 28 T HN 0.877 nan 8.240 nan 0.000 0.545 29 D N 1.088 121.546 120.400 0.096 0.000 2.845 29 D HA -0.298 4.342 4.640 0.000 0.000 0.229 29 D C 0.237 176.592 176.300 0.092 0.000 1.170 29 D CA 1.140 55.185 54.000 0.075 0.000 0.717 29 D CB -2.422 38.404 40.800 0.044 0.000 1.073 29 D HN 1.051 nan 8.370 nan 0.000 0.424 30 S N -2.237 113.561 115.700 0.163 0.000 3.559 30 S HA -0.311 4.159 4.470 0.000 0.000 0.369 30 S C 0.227 174.919 174.600 0.154 0.000 0.987 30 S CA 0.998 59.343 58.200 0.242 0.000 1.187 30 S CB -0.969 62.341 63.200 0.183 0.000 0.914 30 S HN 0.773 nan 8.310 nan 0.000 0.480 31 R N 1.337 121.915 120.500 0.131 0.000 2.343 31 R HA 0.684 5.024 4.340 0.000 0.000 0.320 31 R C -0.694 175.535 176.300 -0.117 0.000 0.956 31 R CA -0.571 55.492 56.100 -0.062 0.000 0.836 31 R CB 0.741 31.019 30.300 -0.037 0.000 1.151 31 R HN 0.443 nan 8.270 nan 0.000 0.450 32 Y N 0.258 120.347 120.300 -0.353 0.000 2.457 32 Y HA 0.330 4.881 4.550 0.000 0.000 0.322 32 Y C -0.493 175.245 175.900 -0.270 0.000 1.218 32 Y CA -1.875 55.934 58.100 -0.484 0.000 1.116 32 Y CB -0.368 37.464 38.460 -1.045 0.000 1.335 32 Y HN 0.653 nan 8.280 nan 0.000 0.452 33 c N 3.515 122.081 118.600 -0.057 0.000 2.639 33 c HA 0.819 5.389 4.570 0.000 0.000 0.360 33 c C 0.127 174.257 174.090 0.066 0.000 1.351 33 c CA -0.579 55.739 56.329 -0.018 0.000 2.408 33 c CB 0.903 43.461 42.510 0.081 0.000 2.517 33 c HN 1.181 nan 8.230 nan 0.000 0.696 34 M N 1.948 121.546 119.600 -0.004 0.000 2.421 34 M HA 0.649 5.129 4.480 0.000 0.000 0.287 34 M C -1.084 175.180 176.300 -0.060 0.000 1.183 34 M CA -0.222 55.033 55.300 -0.076 0.000 0.916 34 M CB 2.056 34.614 32.600 -0.071 0.000 1.701 34 M HN 1.207 nan 8.290 nan 0.000 0.470 35 A N 3.063 125.731 122.820 -0.253 0.000 2.515 35 A HA 0.813 5.133 4.320 0.000 0.000 0.298 35 A C -2.581 174.878 177.584 -0.208 0.000 1.059 35 A CA -0.477 51.512 52.037 -0.080 0.000 0.698 35 A CB 1.165 20.075 19.000 -0.151 0.000 1.289 35 A HN 0.932 nan 8.150 nan 0.000 0.404 36 W N 0.494 121.779 121.300 -0.024 0.000 2.666 36 W HA 0.748 5.409 4.660 0.000 0.000 0.334 36 W C -0.866 175.496 176.519 -0.261 0.000 1.051 36 W CA -0.123 57.226 57.345 0.007 0.000 1.224 36 W CB 1.784 31.254 29.460 0.018 0.000 1.405 36 W HN 0.547 nan 8.180 nan 0.000 0.513 37 F N 1.826 122.034 119.950 0.430 0.000 2.603 37 F HA 0.667 5.194 4.527 0.000 0.000 0.317 37 F C 0.158 176.119 175.800 0.268 0.000 1.066 37 F CA -1.338 56.871 58.000 0.349 0.000 0.941 37 F CB 2.029 41.301 39.000 0.453 0.000 1.291 37 F HN 0.243 nan 8.300 nan 0.000 0.472 38 R N 1.197 121.848 120.500 0.252 0.000 2.764 38 R HA 0.706 5.046 4.340 0.000 0.000 0.270 38 R C -2.031 174.335 176.300 0.110 0.000 1.014 38 R CA -1.052 55.024 56.100 -0.039 0.000 0.904 38 R CB 2.513 32.314 30.300 -0.831 0.000 1.236 38 R HN 0.718 nan 8.270 nan 0.000 0.466 39 Q N 1.564 121.429 119.800 0.109 0.000 2.263 39 Q HA 0.544 4.884 4.340 0.000 0.000 0.262 39 Q C -1.781 174.277 176.000 0.095 0.000 0.984 39 Q CA -0.551 55.332 55.803 0.135 0.000 0.813 39 Q CB 2.463 31.326 28.738 0.209 0.000 1.299 39 Q HN 0.859 nan 8.270 nan 0.000 0.428 40 A N 4.739 127.598 122.820 0.065 0.000 2.316 40 A HA 0.672 4.993 4.320 0.000 0.000 0.284 40 A C -2.378 175.243 177.584 0.062 0.000 1.115 40 A CA -1.402 50.672 52.037 0.061 0.000 0.812 40 A CB 0.062 19.092 19.000 0.050 0.000 1.064 40 A HN 0.609 nan 8.150 nan 0.000 0.489 41 P HA 0.116 nan 4.420 nan 0.000 0.263 41 P C 1.064 178.388 177.300 0.040 0.000 1.175 41 P CA 2.003 65.133 63.100 0.050 0.000 0.761 41 P CB 0.351 32.078 31.700 0.045 0.000 0.794 42 G N 0.904 109.725 108.800 0.034 0.000 2.244 42 G HA2 -0.304 3.656 3.960 0.000 0.000 0.274 42 G HA3 -0.304 3.656 3.960 0.000 0.000 0.274 42 G C 0.206 175.122 174.900 0.028 0.000 1.002 42 G CA 0.678 45.794 45.100 0.027 0.000 0.740 42 G HN 0.532 nan 8.290 nan 0.000 0.516 43 K N -0.088 120.334 120.400 0.035 0.000 2.295 43 K HA 0.630 4.950 4.320 0.000 0.000 0.239 43 K C 0.246 176.870 176.600 0.040 0.000 0.991 43 K CA -0.730 55.580 56.287 0.038 0.000 0.845 43 K CB 1.144 33.671 32.500 0.045 0.000 1.197 43 K HN 0.272 nan 8.250 nan 0.000 0.441 44 E N 1.106 121.332 120.200 0.043 0.000 2.354 44 E HA 0.121 4.471 4.350 0.000 0.000 0.269 44 E C -0.454 176.192 176.600 0.076 0.000 1.036 44 E CA -0.369 56.059 56.400 0.046 0.000 0.876 44 E CB 0.948 30.677 29.700 0.048 0.000 1.009 44 E HN 0.261 nan 8.360 nan 0.000 0.416 45 R N 2.367 122.912 120.500 0.075 0.000 2.638 45 R HA -0.083 4.257 4.340 0.000 0.000 0.268 45 R C -0.322 176.121 176.300 0.238 0.000 1.006 45 R CA 0.661 56.848 56.100 0.145 0.000 1.088 45 R CB 0.454 30.800 30.300 0.077 0.000 0.950 45 R HN 0.575 nan 8.270 nan 0.000 0.419 46 E N 4.145 124.526 120.200 0.303 0.000 2.256 46 E HA 0.088 4.438 4.350 0.000 0.000 0.268 46 E C -1.601 175.225 176.600 0.376 0.000 0.877 46 E CA -0.983 55.596 56.400 0.298 0.000 0.757 46 E CB 0.716 30.511 29.700 0.158 0.000 1.183 46 E HN 0.590 nan 8.360 nan 0.000 0.418 47 W N 5.453 126.855 121.300 0.170 0.000 2.216 47 W HA 0.226 4.886 4.660 0.000 0.000 0.326 47 W C -0.466 175.993 176.519 -0.101 0.000 1.319 47 W CA -0.036 57.186 57.345 -0.206 0.000 1.213 47 W CB 1.025 30.396 29.460 -0.148 0.000 1.171 47 W HN 0.386 nan 8.180 nan 0.000 0.557 48 V N 4.504 123.746 119.914 -1.119 0.000 2.911 48 V HA 0.486 4.606 4.120 0.000 0.000 0.237 48 V C 0.602 175.939 176.094 -1.261 0.000 1.156 48 V CA 0.792 62.579 62.300 -0.855 0.000 1.180 48 V CB -0.375 31.339 31.823 -0.183 0.000 0.932 48 V HN 0.756 nan 8.190 nan 0.000 0.483 49 A N 0.302 122.371 122.820 -1.252 0.000 2.594 49 A HA 0.835 5.156 4.320 0.000 0.000 0.296 49 A C -1.184 176.567 177.584 0.279 0.000 1.056 49 A CA -0.566 51.221 52.037 -0.417 0.000 0.693 49 A CB 1.754 20.642 19.000 -0.187 0.000 1.278 49 A HN 0.213 nan 8.150 nan 0.000 0.408 50 R N 0.847 121.706 120.500 0.598 0.000 2.621 50 R HA 0.797 5.138 4.340 0.000 0.000 0.284 50 R C -1.952 174.455 176.300 0.178 0.000 0.998 50 R CA -0.346 56.077 56.100 0.538 0.000 0.895 50 R CB 1.375 32.062 30.300 0.645 0.000 1.195 50 R HN 1.036 nan 8.270 nan 0.000 0.450 51 I N 4.236 124.683 120.570 -0.205 0.000 2.509 51 I HA 0.444 4.614 4.170 0.000 0.000 0.293 51 I C -0.673 175.316 176.117 -0.213 0.000 1.020 51 I CA -1.046 59.963 61.300 -0.484 0.000 1.088 51 I CB 1.457 38.716 38.000 -1.235 0.000 1.267 51 I HN 0.942 nan 8.210 nan 0.000 0.430 52 N N 4.367 122.979 118.700 -0.148 0.000 2.317 52 N HA 0.018 4.758 4.740 0.000 0.000 0.245 52 N C 0.788 176.202 175.510 -0.160 0.000 1.294 52 N CA 0.227 53.224 53.050 -0.089 0.000 0.924 52 N CB 0.774 39.237 38.487 -0.040 0.000 1.186 52 N HN 0.642 nan 8.380 nan 0.000 0.495 53 S N -1.484 114.133 115.700 -0.138 0.000 2.402 53 S HA -0.017 4.453 4.470 0.000 0.000 0.229 53 S C 1.797 176.286 174.600 -0.184 0.000 1.021 53 S CA 0.714 58.796 58.200 -0.198 0.000 0.974 53 S CB -1.143 61.966 63.200 -0.152 0.000 0.800 53 S HN 0.784 nan 8.310 nan 0.000 0.484 54 G N 0.905 109.628 108.800 -0.128 0.000 2.679 54 G HA2 0.030 3.990 3.960 0.000 0.000 0.212 54 G HA3 0.030 3.990 3.960 0.000 0.000 0.212 54 G C 0.606 175.433 174.900 -0.123 0.000 1.137 54 G CA 0.008 45.043 45.100 -0.109 0.000 0.787 54 G HN 0.385 nan 8.290 nan 0.000 0.534 55 R N 0.013 120.418 120.500 -0.159 0.000 3.878 55 R HA -0.144 4.196 4.340 0.000 0.000 0.330 55 R C 0.450 176.676 176.300 -0.123 0.000 1.186 55 R CA 1.456 57.454 56.100 -0.171 0.000 0.885 55 R CB -2.191 28.014 30.300 -0.160 0.000 1.377 55 R HN 0.707 nan 8.270 nan 0.000 0.523 56 D N -0.575 119.762 120.400 -0.105 0.000 2.469 56 D HA 0.208 4.848 4.640 0.000 0.000 0.213 56 D C 0.576 176.824 176.300 -0.087 0.000 1.135 56 D CA 0.001 53.956 54.000 -0.075 0.000 0.834 56 D CB 0.397 41.163 40.800 -0.055 0.000 1.009 56 D HN 0.312 nan 8.370 nan 0.000 0.507 57 I N 1.119 121.612 120.570 -0.127 0.000 2.533 57 I HA 0.338 4.508 4.170 0.000 0.000 0.290 57 I C -0.666 175.290 176.117 -0.269 0.000 1.056 57 I CA -0.636 60.550 61.300 -0.191 0.000 1.057 57 I CB 2.387 40.287 38.000 -0.166 0.000 1.240 57 I HN -0.125 nan 8.210 nan 0.000 0.423 58 T N 1.368 115.718 114.554 -0.341 0.000 2.893 58 T HA 0.707 5.057 4.350 0.000 0.000 0.291 58 T C -1.137 173.243 174.700 -0.532 0.000 1.028 58 T CA -0.803 61.108 62.100 -0.314 0.000 0.995 58 T CB 1.617 70.464 68.868 -0.035 0.000 1.051 58 T HN 0.287 nan 8.240 nan 0.000 0.470 59 Y N 0.319 120.548 120.300 -0.118 0.000 2.442 59 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 59 Y C -1.030 174.807 175.900 -0.105 0.000 0.976 59 Y CA -1.218 56.916 58.100 0.058 0.000 1.040 59 Y CB 1.949 40.562 38.460 0.255 0.000 1.228 59 Y HN 0.694 nan 8.280 nan 0.000 0.451 60 Y N 0.715 121.293 120.300 0.464 0.000 2.462 60 Y HA 0.702 5.252 4.550 0.000 0.000 0.346 60 Y C 0.236 176.200 175.900 0.106 0.000 0.976 60 Y CA -1.574 56.604 58.100 0.130 0.000 1.044 60 Y CB 1.631 40.124 38.460 0.055 0.000 1.230 60 Y HN 0.745 nan 8.280 nan 0.000 0.455 61 A N 1.618 124.372 122.820 -0.111 0.000 2.483 61 A HA 0.040 4.360 4.320 0.000 0.000 0.238 61 A C 0.976 178.612 177.584 0.087 0.000 1.070 61 A CA -0.088 51.987 52.037 0.064 0.000 0.770 61 A CB 0.118 19.060 19.000 -0.096 0.000 1.008 61 A HN 0.921 nan 8.150 nan 0.000 0.497 62 D N 1.059 121.532 120.400 0.122 0.000 2.157 62 D HA -0.189 4.451 4.640 0.000 0.000 0.191 62 D C 2.245 178.535 176.300 -0.017 0.000 1.004 62 D CA 2.396 56.435 54.000 0.066 0.000 0.854 62 D CB -0.208 40.634 40.800 0.069 0.000 0.936 62 D HN 0.689 nan 8.370 nan 0.000 0.446 63 S N -0.614 115.053 115.700 -0.056 0.000 2.527 63 S HA -0.022 4.448 4.470 0.000 0.000 0.222 63 S C 1.801 176.248 174.600 -0.255 0.000 0.985 63 S CA 0.739 58.868 58.200 -0.119 0.000 0.921 63 S CB 0.132 63.275 63.200 -0.095 0.000 0.772 63 S HN 0.255 nan 8.310 nan 0.000 0.529 64 V N -2.322 117.400 119.914 -0.320 0.000 3.556 64 V HA 0.462 4.583 4.120 0.000 0.000 0.287 64 V C 0.282 176.135 176.094 -0.402 0.000 1.422 64 V CA -0.281 61.650 62.300 -0.615 0.000 1.038 64 V CB -0.511 30.767 31.823 -0.909 0.000 0.850 64 V HN 0.234 nan 8.190 nan 0.000 0.437 65 K N 2.053 122.326 120.400 -0.212 0.000 2.412 65 K HA 0.494 4.814 4.320 0.000 0.000 0.281 65 K C 1.212 177.682 176.600 -0.217 0.000 1.027 65 K CA 1.444 57.615 56.287 -0.193 0.000 0.989 65 K CB 0.289 32.782 32.500 -0.010 0.000 0.935 65 K HN 0.985 nan 8.250 nan 0.000 0.475 66 G N 4.017 112.647 108.800 -0.283 0.000 2.253 66 G HA2 -0.319 3.641 3.960 0.000 0.000 0.251 66 G HA3 -0.319 3.641 3.960 0.000 0.000 0.251 66 G C 0.994 175.797 174.900 -0.162 0.000 0.998 66 G CA 0.547 45.533 45.100 -0.190 0.000 0.621 66 G HN 0.643 nan 8.290 nan 0.000 0.524 67 R N -1.274 119.118 120.500 -0.179 0.000 2.164 67 R HA 0.358 4.698 4.340 0.000 0.000 0.198 67 R C 0.265 176.656 176.300 0.152 0.000 1.028 67 R CA 0.264 56.327 56.100 -0.063 0.000 1.083 67 R CB 0.252 30.478 30.300 -0.124 0.000 1.026 67 R HN 0.250 nan 8.270 nan 0.000 0.514 68 F N 1.979 121.772 119.950 -0.262 0.000 2.404 68 F HA 0.336 4.864 4.527 0.000 0.000 0.339 68 F C 0.594 176.164 175.800 -0.385 0.000 1.105 68 F CA -1.219 56.610 58.000 -0.285 0.000 1.087 68 F CB 1.582 40.435 39.000 -0.245 0.000 1.143 68 F HN -0.103 nan 8.300 nan 0.000 0.491 69 T N 0.323 114.814 114.554 -0.106 0.000 3.071 69 T HA 0.542 4.893 4.350 0.000 0.000 0.311 69 T C -0.689 174.053 174.700 0.070 0.000 1.042 69 T CA -0.704 61.358 62.100 -0.063 0.000 1.028 69 T CB 0.520 69.351 68.868 -0.063 0.000 1.068 69 T HN 0.092 nan 8.240 nan 0.000 0.451 70 F N 2.176 122.315 119.950 0.315 0.000 2.595 70 F HA 0.443 4.970 4.527 0.000 0.000 0.359 70 F C 1.336 177.225 175.800 0.148 0.000 1.147 70 F CA 0.609 58.739 58.000 0.217 0.000 1.341 70 F CB 0.835 39.959 39.000 0.207 0.000 1.104 70 F HN 0.740 nan 8.300 nan 0.000 0.603 71 S N 2.604 118.534 115.700 0.382 0.000 2.733 71 S HA 0.549 5.019 4.470 0.000 0.000 0.294 71 S C -1.162 173.594 174.600 0.259 0.000 1.149 71 S CA -0.580 57.781 58.200 0.268 0.000 1.034 71 S CB 0.858 64.196 63.200 0.230 0.000 1.015 71 S HN 0.526 nan 8.310 nan 0.000 0.486 72 Q N 2.337 122.238 119.800 0.169 0.000 2.397 72 Q HA 0.665 5.005 4.340 0.000 0.000 0.275 72 Q C -1.819 174.225 176.000 0.073 0.000 1.090 72 Q CA -0.455 55.406 55.803 0.098 0.000 0.809 72 Q CB 2.052 30.817 28.738 0.045 0.000 1.362 72 Q HN 0.747 nan 8.270 nan 0.000 0.431 73 D N 1.413 121.839 120.400 0.044 0.000 2.937 73 D HA 0.125 4.766 4.640 0.000 0.000 0.215 73 D C -1.309 174.994 176.300 0.003 0.000 1.274 73 D CA -0.376 53.642 54.000 0.030 0.000 0.869 73 D CB 1.255 42.087 40.800 0.053 0.000 1.675 73 D HN 0.678 nan 8.370 nan 0.000 0.538 74 N N 2.027 120.722 118.700 -0.008 0.000 2.767 74 N HA 0.458 5.198 4.740 0.000 0.000 0.238 74 N C -1.078 174.432 175.510 -0.001 0.000 1.083 74 N CA -0.483 52.558 53.050 -0.016 0.000 0.964 74 N CB 1.198 39.666 38.487 -0.031 0.000 1.252 74 N HN 0.297 nan 8.380 nan 0.000 0.512 75 A N 1.573 124.398 122.820 0.008 0.000 2.374 75 A HA 0.603 4.923 4.320 0.000 0.000 0.317 75 A C 0.443 178.037 177.584 0.017 0.000 1.094 75 A CA -0.686 51.356 52.037 0.008 0.000 0.765 75 A CB 1.689 20.697 19.000 0.015 0.000 1.268 75 A HN 0.594 nan 8.150 nan 0.000 0.438 76 K N 0.258 120.664 120.400 0.009 0.000 2.612 76 K HA 0.075 4.396 4.320 0.000 0.000 0.199 76 K C 0.285 176.897 176.600 0.021 0.000 1.520 76 K CA 0.559 56.857 56.287 0.019 0.000 1.039 76 K CB 0.149 32.665 32.500 0.026 0.000 1.286 76 K HN 0.830 nan 8.250 nan 0.000 0.622 77 N N 0.135 118.836 118.700 0.000 0.000 2.967 77 N HA -0.124 4.617 4.740 0.000 0.000 0.218 77 N C -1.030 174.503 175.510 0.038 0.000 0.870 77 N CA 1.831 54.896 53.050 0.026 0.000 1.030 77 N CB -1.013 37.555 38.487 0.136 0.000 1.027 77 N HN 0.167 nan 8.380 nan 0.000 0.603 78 T N 0.990 115.526 114.554 -0.030 0.000 2.751 78 T HA 0.388 4.739 4.350 0.000 0.000 0.290 78 T C 0.068 174.605 174.700 -0.271 0.000 0.919 78 T CA -0.087 61.927 62.100 -0.144 0.000 1.136 78 T CB 0.929 69.677 68.868 -0.200 0.000 0.875 78 T HN 0.043 nan 8.240 nan 0.000 0.532 79 V N 4.961 124.759 119.914 -0.193 0.000 2.459 79 V HA 0.406 4.526 4.120 0.000 0.000 0.295 79 V C -0.789 175.261 176.094 -0.074 0.000 1.029 79 V CA -0.996 61.249 62.300 -0.092 0.000 0.874 79 V CB 1.059 32.936 31.823 0.091 0.000 0.985 79 V HN 0.718 nan 8.190 nan 0.000 0.438 80 Y N 3.962 124.399 120.300 0.227 0.000 2.342 80 Y HA 0.563 5.113 4.550 0.000 0.000 0.334 80 Y C -0.056 175.911 175.900 0.111 0.000 1.067 80 Y CA -0.997 57.190 58.100 0.146 0.000 1.128 80 Y CB 1.471 39.961 38.460 0.050 0.000 1.200 80 Y HN 0.454 nan 8.280 nan 0.000 0.464 81 L N 3.997 125.244 121.223 0.040 0.000 2.270 81 L HA 0.347 4.688 4.340 0.000 0.000 0.286 81 L C -0.381 176.268 176.870 -0.368 0.000 1.059 81 L CA -0.727 53.894 54.840 -0.366 0.000 0.839 81 L CB 0.481 41.981 42.059 -0.932 0.000 1.221 81 L HN 0.588 nan 8.230 nan 0.000 0.431 82 Q N 4.954 124.612 119.800 -0.237 0.000 2.300 82 Q HA 0.249 4.589 4.340 0.000 0.000 0.262 82 Q C -0.926 174.854 176.000 -0.367 0.000 1.109 82 Q CA 0.789 56.443 55.803 -0.248 0.000 0.905 82 Q CB 0.409 29.065 28.738 -0.136 0.000 1.280 82 Q HN 0.593 nan 8.270 nan 0.000 0.426 83 M N 4.190 123.474 119.600 -0.528 0.000 2.289 83 M HA 0.296 4.776 4.480 0.000 0.000 0.354 83 M C -0.821 175.309 176.300 -0.284 0.000 1.210 83 M CA -0.551 54.305 55.300 -0.739 0.000 1.174 83 M CB 0.765 32.562 32.600 -1.339 0.000 1.297 83 M HN 0.428 nan 8.290 nan 0.000 0.423 84 D N 1.088 121.455 120.400 -0.054 0.000 2.340 84 D HA 0.139 4.780 4.640 0.000 0.000 0.251 84 D C 0.548 176.883 176.300 0.059 0.000 1.080 84 D CA 0.130 54.120 54.000 -0.016 0.000 0.971 84 D CB 1.528 42.309 40.800 -0.031 0.000 1.137 84 D HN 0.659 nan 8.370 nan 0.000 0.475 85 S N 0.258 115.964 115.700 0.011 0.000 3.550 85 S HA -0.214 4.256 4.470 0.000 0.000 0.372 85 S C 0.036 174.659 174.600 0.037 0.000 0.966 85 S CA -0.133 58.072 58.200 0.009 0.000 1.229 85 S CB -1.702 61.494 63.200 -0.007 0.000 0.917 85 S HN 0.385 nan 8.310 nan 0.000 0.496 86 L N 1.189 122.439 121.223 0.046 0.000 2.483 86 L HA 0.367 4.707 4.340 0.000 0.000 0.275 86 L C 0.948 177.844 176.870 0.043 0.000 1.220 86 L CA 0.540 55.427 54.840 0.078 0.000 0.833 86 L CB 0.404 42.480 42.059 0.028 0.000 1.102 86 L HN 0.552 nan 8.230 nan 0.000 0.490 87 E N 2.024 122.257 120.200 0.055 0.000 2.317 87 E HA 0.244 4.594 4.350 0.000 0.000 0.270 87 E C -1.888 174.738 176.600 0.043 0.000 0.885 87 E CA -1.667 54.751 56.400 0.030 0.000 0.760 87 E CB 2.042 31.747 29.700 0.009 0.000 1.227 87 E HN 0.258 nan 8.360 nan 0.000 0.434 88 P HA -0.216 nan 4.420 nan 0.000 0.217 88 P C 0.381 177.711 177.300 0.049 0.000 1.148 88 P CA 1.322 64.443 63.100 0.036 0.000 0.834 88 P CB 0.281 31.996 31.700 0.024 0.000 0.783 89 E N -0.780 119.447 120.200 0.044 0.000 2.338 89 E HA -0.129 4.221 4.350 0.000 0.000 0.197 89 E C 1.292 177.939 176.600 0.079 0.000 1.007 89 E CA 0.833 57.261 56.400 0.047 0.000 0.849 89 E CB -0.854 28.860 29.700 0.024 0.000 0.774 89 E HN 0.347 nan 8.360 nan 0.000 0.506 90 D N 0.000 120.473 120.400 0.121 0.000 2.355 90 D HA -0.021 4.619 4.640 0.000 0.000 0.218 90 D C -0.067 176.403 176.300 0.284 0.000 1.004 90 D CA 0.413 54.557 54.000 0.240 0.000 0.880 90 D CB -0.092 40.900 40.800 0.321 0.000 0.911 90 D HN 0.032 nan 8.370 nan 0.000 0.528 91 T N 1.551 116.209 114.554 0.174 0.000 2.829 91 T HA 0.405 4.756 4.350 0.000 0.000 0.293 91 T C 0.291 175.079 174.700 0.148 0.000 0.970 91 T CA 0.137 62.331 62.100 0.155 0.000 1.168 91 T CB 0.681 69.604 68.868 0.091 0.000 0.911 91 T HN 0.188 nan 8.240 nan 0.000 0.535 92 A N 3.286 126.217 122.820 0.185 0.000 2.452 92 A HA 0.588 4.908 4.320 0.000 0.000 0.294 92 A C -0.396 177.272 177.584 0.141 0.000 1.010 92 A CA -1.081 51.007 52.037 0.083 0.000 0.613 92 A CB 0.578 19.508 19.000 -0.118 0.000 1.363 92 A HN 0.542 nan 8.150 nan 0.000 0.463 93 T N 1.421 116.017 114.554 0.071 0.000 2.771 93 T HA 0.548 4.898 4.350 0.000 0.000 0.291 93 T C -0.954 173.694 174.700 -0.087 0.000 0.954 93 T CA 0.576 62.685 62.100 0.016 0.000 1.045 93 T CB -0.092 68.739 68.868 -0.062 0.000 0.917 93 T HN 0.331 nan 8.240 nan 0.000 0.484 94 Y N 2.189 122.441 120.300 -0.080 0.000 2.320 94 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 94 Y C -0.292 175.686 175.900 0.129 0.000 1.055 94 Y CA -0.819 57.380 58.100 0.164 0.000 1.143 94 Y CB 0.870 39.411 38.460 0.134 0.000 1.193 94 Y HN 0.588 nan 8.280 nan 0.000 0.477 95 Y N 1.864 122.523 120.300 0.599 0.000 2.376 95 Y HA 0.440 4.990 4.550 0.000 0.000 0.340 95 Y C -0.160 175.798 175.900 0.097 0.000 0.965 95 Y CA -1.081 57.254 58.100 0.392 0.000 1.078 95 Y CB 1.448 40.208 38.460 0.501 0.000 1.193 95 Y HN 0.609 nan 8.280 nan 0.000 0.452 96 c N 3.107 121.514 118.600 -0.322 0.000 2.365 96 c HA 0.939 5.509 4.570 0.000 0.000 0.351 96 c C 0.000 173.706 174.090 -0.641 0.000 1.240 96 c CA -0.161 55.636 56.329 -0.887 0.000 2.062 96 c CB -0.834 40.986 42.510 -1.149 0.000 2.387 96 c HN 0.912 nan 8.230 nan 0.000 0.537 97 A N 3.700 125.998 122.820 -0.870 0.000 2.475 97 A HA 0.934 5.255 4.320 0.000 0.000 0.301 97 A C -0.290 176.752 177.584 -0.902 0.000 1.059 97 A CA -0.107 51.175 52.037 -1.258 0.000 0.710 97 A CB 1.716 19.329 19.000 -2.311 0.000 1.288 97 A HN 1.295 nan 8.150 nan 0.000 0.408 98 T N -1.373 112.899 114.554 -0.470 0.000 2.883 98 T HA 0.796 5.147 4.350 0.000 0.000 0.301 98 T C -1.369 173.489 174.700 0.264 0.000 1.158 98 T CA -0.562 61.511 62.100 -0.044 0.000 1.007 98 T CB 2.261 71.119 68.868 -0.017 0.000 1.186 98 T HN 0.630 nan 8.240 nan 0.000 0.499 99 D N -0.143 120.434 120.400 0.295 0.000 2.643 99 D HA 0.379 5.020 4.640 0.000 0.000 0.283 99 D C -0.403 175.928 176.300 0.052 0.000 1.242 99 D CA -0.748 53.397 54.000 0.241 0.000 0.863 99 D CB 2.116 43.037 40.800 0.202 0.000 1.382 99 D HN 0.924 nan 8.370 nan 0.000 0.444 100 I N -1.342 119.290 120.570 0.104 0.000 2.696 100 I HA 0.288 4.459 4.170 0.000 0.000 0.284 100 I C -1.711 174.411 176.117 0.008 0.000 1.129 100 I CA -1.365 59.960 61.300 0.041 0.000 1.410 100 I CB 0.674 38.749 38.000 0.124 0.000 1.399 100 I HN 0.101 nan 8.210 nan 0.000 0.579 101 P HA -0.232 nan 4.420 nan 0.000 0.216 101 P C 1.682 178.973 177.300 -0.016 0.000 1.154 101 P CA 1.221 64.308 63.100 -0.021 0.000 0.865 101 P CB 0.051 31.736 31.700 -0.024 0.000 0.789 102 L N -0.542 120.678 121.223 -0.004 0.000 2.017 102 L HA -0.145 4.195 4.340 0.000 0.000 0.208 102 L C 2.354 179.211 176.870 -0.021 0.000 1.073 102 L CA 1.918 56.753 54.840 -0.008 0.000 0.745 102 L CB -0.796 41.265 42.059 0.003 0.000 0.894 102 L HN -0.189 nan 8.230 nan 0.000 0.432 103 R N -1.677 118.811 120.500 -0.020 0.000 2.092 103 R HA -0.126 4.214 4.340 0.000 0.000 0.231 103 R C 2.326 178.568 176.300 -0.098 0.000 1.119 103 R CA 1.449 57.520 56.100 -0.049 0.000 0.970 103 R CB -0.848 29.435 30.300 -0.028 0.000 0.864 103 R HN 0.451 nan 8.270 nan 0.000 0.440 104 c N 0.131 118.683 118.600 -0.080 0.000 2.413 104 c HA -0.087 4.484 4.570 0.000 0.000 0.277 104 c C 2.581 176.615 174.090 -0.094 0.000 1.265 104 c CA 0.540 56.808 56.329 -0.103 0.000 1.752 104 c CB -0.908 41.588 42.510 -0.023 0.000 1.998 104 c HN 0.465 nan 8.230 nan 0.000 0.489 105 R N 0.840 121.302 120.500 -0.063 0.000 2.127 105 R HA -0.127 4.213 4.340 0.000 0.000 0.238 105 R C 1.013 177.269 176.300 -0.073 0.000 1.134 105 R CA 1.619 57.687 56.100 -0.053 0.000 0.975 105 R CB -0.169 30.109 30.300 -0.037 0.000 0.865 105 R HN 0.559 nan 8.270 nan 0.000 0.447 106 D N -0.407 119.940 120.400 -0.089 0.000 2.369 106 D HA 0.083 4.723 4.640 0.000 0.000 0.211 106 D C -0.046 176.173 176.300 -0.134 0.000 1.077 106 D CA 0.159 54.101 54.000 -0.096 0.000 0.842 106 D CB 0.463 41.218 40.800 -0.075 0.000 0.947 106 D HN 0.242 nan 8.370 nan 0.000 0.509 107 I N 2.735 123.191 120.570 -0.190 0.000 2.347 107 I HA -0.005 4.166 4.170 0.000 0.000 0.294 107 I C 0.744 176.735 176.117 -0.209 0.000 1.090 107 I CA -0.713 60.430 61.300 -0.261 0.000 1.314 107 I CB 0.984 38.658 38.000 -0.542 0.000 1.423 107 I HN -0.217 nan 8.210 nan 0.000 0.503 108 V N 4.141 123.943 119.914 -0.186 0.000 2.617 108 V HA 0.081 4.201 4.120 0.000 0.000 0.304 108 V C 1.370 177.277 176.094 -0.312 0.000 1.040 108 V CA 0.259 62.428 62.300 -0.218 0.000 1.149 108 V CB 0.629 32.338 31.823 -0.191 0.000 0.914 108 V HN 0.911 nan 8.190 nan 0.000 0.487 109 A N 4.119 126.698 122.820 -0.401 0.000 1.883 109 A HA -0.083 4.237 4.320 0.000 0.000 0.217 109 A C 1.547 178.640 177.584 -0.819 0.000 1.186 109 A CA 1.482 53.214 52.037 -0.509 0.000 0.624 109 A CB -0.428 18.040 19.000 -0.887 0.000 0.822 109 A HN 0.896 nan 8.150 nan 0.000 0.444 110 K N -0.614 119.212 120.400 -0.956 0.000 2.265 110 K HA 0.413 4.733 4.320 0.000 0.000 0.242 110 K C 0.449 176.366 176.600 -1.138 0.000 1.137 110 K CA 0.339 55.693 56.287 -1.555 0.000 1.082 110 K CB 0.014 32.050 32.500 -0.772 0.000 1.731 110 K HN 0.592 nan 8.250 nan 0.000 0.392 111 G N 1.265 109.259 108.800 -1.342 0.000 2.229 111 G HA2 -0.197 3.764 3.960 0.000 0.000 0.189 111 G HA3 -0.197 3.764 3.960 0.000 0.000 0.189 111 G C 0.458 175.368 174.900 0.016 0.000 1.000 111 G CA -0.499 44.416 45.100 -0.308 0.000 0.663 111 G HN 0.655 nan 8.290 nan 0.000 0.493 112 G N 0.785 109.525 108.800 -0.099 0.000 2.441 112 G HA2 0.470 4.430 3.960 0.000 0.000 0.243 112 G HA3 0.470 4.430 3.960 0.000 0.000 0.243 112 G C 0.454 175.577 174.900 0.372 0.000 1.281 112 G CA 0.830 45.958 45.100 0.045 0.000 0.854 112 G HN 0.733 nan 8.290 nan 0.000 0.560 113 D N -0.179 120.405 120.400 0.306 0.000 2.562 113 D HA 0.032 4.672 4.640 0.000 0.000 0.246 113 D C 1.569 178.148 176.300 0.465 0.000 1.347 113 D CA 0.213 54.528 54.000 0.524 0.000 0.800 113 D CB -0.280 40.710 40.800 0.316 0.000 1.111 113 D HN 0.476 nan 8.370 nan 0.000 0.508 114 G N 0.433 109.298 108.800 0.108 0.000 2.959 114 G HA2 0.023 3.984 3.960 0.000 0.000 0.203 114 G HA3 0.023 3.984 3.960 0.000 0.000 0.203 114 G C 0.047 174.970 174.900 0.039 0.000 1.176 114 G CA -0.273 44.855 45.100 0.047 0.000 0.860 114 G HN 0.166 nan 8.290 nan 0.000 0.507 115 F N -0.733 119.331 119.950 0.189 0.000 2.563 115 F HA 0.198 4.726 4.527 0.000 0.000 0.363 115 F C 1.781 177.707 175.800 0.211 0.000 1.123 115 F CA -0.314 57.707 58.000 0.035 0.000 1.307 115 F CB 0.914 39.663 39.000 -0.418 0.000 1.115 115 F HN 0.031 nan 8.300 nan 0.000 0.592 116 R N 2.326 123.006 120.500 0.300 0.000 2.193 116 R HA 0.063 4.404 4.340 0.000 0.000 0.213 116 R C -0.396 176.070 176.300 0.276 0.000 1.055 116 R CA 0.862 57.112 56.100 0.249 0.000 0.995 116 R CB -0.159 30.233 30.300 0.152 0.000 0.893 116 R HN 0.657 nan 8.270 nan 0.000 0.459 117 Y N -0.578 119.862 120.300 0.232 0.000 2.373 117 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 117 Y C -1.581 174.348 175.900 0.047 0.000 0.979 117 Y CA -1.652 56.541 58.100 0.156 0.000 1.080 117 Y CB 0.815 39.313 38.460 0.063 0.000 1.190 117 Y HN 0.139 nan 8.280 nan 0.000 0.446 118 W N 2.955 124.249 121.300 -0.009 0.000 2.819 118 W HA 0.594 5.254 4.660 0.000 0.000 0.337 118 W C 0.221 176.743 176.519 0.005 0.000 1.077 118 W CA -0.962 56.368 57.345 -0.025 0.000 1.226 118 W CB 2.121 31.552 29.460 -0.048 0.000 1.419 118 W HN 1.193 nan 8.180 nan 0.000 0.502 119 G N 1.750 110.654 108.800 0.173 0.000 2.557 119 G HA2 0.255 4.215 3.960 0.000 0.000 0.292 119 G HA3 0.255 4.215 3.960 0.000 0.000 0.292 119 G C -0.424 174.652 174.900 0.293 0.000 1.237 119 G CA -0.432 44.762 45.100 0.157 0.000 0.978 119 G HN 0.287 nan 8.290 nan 0.000 0.498 120 Q N -0.353 119.564 119.800 0.195 0.000 2.327 120 Q HA 0.316 4.656 4.340 0.000 0.000 0.254 120 Q C 0.731 176.800 176.000 0.116 0.000 0.952 120 Q CA -0.162 55.755 55.803 0.191 0.000 0.884 120 Q CB 1.122 29.928 28.738 0.112 0.000 1.224 120 Q HN 0.582 nan 8.270 nan 0.000 0.422 121 G N 0.974 109.776 108.800 0.003 0.000 2.594 121 G HA2 0.186 4.147 3.960 0.000 0.000 0.243 121 G HA3 0.186 4.147 3.960 0.000 0.000 0.243 121 G C -0.487 174.325 174.900 -0.147 0.000 1.229 121 G CA -0.120 44.698 45.100 -0.470 0.000 0.843 121 G HN 0.431 nan 8.290 nan 0.000 0.578 122 T N 0.175 114.681 114.554 -0.079 0.000 2.786 122 T HA 0.350 4.701 4.350 0.000 0.000 0.283 122 T C -0.107 174.617 174.700 0.040 0.000 0.992 122 T CA -0.464 61.651 62.100 0.025 0.000 0.954 122 T CB 0.977 69.900 68.868 0.091 0.000 0.934 122 T HN 0.551 nan 8.240 nan 0.000 0.440 123 Q N 3.904 123.719 119.800 0.025 0.000 2.304 123 Q HA 0.514 4.854 4.340 0.000 0.000 0.260 123 Q C -1.282 174.746 176.000 0.046 0.000 0.965 123 Q CA -0.379 55.454 55.803 0.049 0.000 0.898 123 Q CB 0.775 29.532 28.738 0.032 0.000 1.196 123 Q HN 0.497 nan 8.270 nan 0.000 0.402 124 V N 3.432 123.407 119.914 0.103 0.000 2.588 124 V HA 0.492 4.612 4.120 0.000 0.000 0.304 124 V C -0.663 175.479 176.094 0.082 0.000 1.042 124 V CA -0.586 61.741 62.300 0.045 0.000 0.877 124 V CB 2.355 34.171 31.823 -0.012 0.000 0.996 124 V HN 0.847 nan 8.190 nan 0.000 0.425 125 T N 3.701 118.275 114.554 0.033 0.000 3.011 125 T HA 0.561 4.911 4.350 0.000 0.000 0.303 125 T C -0.879 173.831 174.700 0.017 0.000 0.997 125 T CA -0.409 61.712 62.100 0.036 0.000 1.007 125 T CB 1.633 70.516 68.868 0.024 0.000 1.017 125 T HN 0.358 nan 8.240 nan 0.000 0.443 126 V N 3.392 123.323 119.914 0.029 0.000 2.444 126 V HA 0.679 4.800 4.120 0.000 0.000 0.294 126 V C 0.278 176.384 176.094 0.019 0.000 1.022 126 V CA -0.926 61.385 62.300 0.018 0.000 0.850 126 V CB 1.604 33.446 31.823 0.033 0.000 0.992 126 V HN 1.003 nan 8.190 nan 0.000 0.426 127 S N 3.221 118.927 115.700 0.009 0.000 2.608 127 S HA 0.694 5.164 4.470 0.000 0.000 0.291 127 S C 0.300 174.904 174.600 0.007 0.000 1.146 127 S CA -0.374 57.831 58.200 0.009 0.000 1.043 127 S CB 1.679 64.882 63.200 0.005 0.000 1.037 127 S HN 0.936 nan 8.310 nan 0.000 0.520 128 S N 0.000 115.705 115.700 0.008 0.000 2.498 128 S HA 0.000 4.470 4.470 0.000 0.000 0.327 128 S CA 0.000 58.203 58.200 0.005 0.000 1.107 128 S CB 0.000 63.204 63.200 0.006 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517