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 1nsn_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSLGQRAT IScRASTSSF RYMHWYQQKP GQPPRLLIKY DATA SEQUENCE ASNLESGVPA RFSGSGSGTD FTLNIHPVEE EDTATYYcQH SWEIPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.049 54.000 0.081 0.000 0.868 1 D CB 0.000 40.841 40.800 0.068 0.000 0.688 2 I N -0.540 120.019 120.570 -0.018 0.000 2.371 2 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 2 I C -0.293 175.777 176.117 -0.077 0.000 1.028 2 I CA -0.606 60.616 61.300 -0.130 0.000 1.345 2 I CB 1.574 39.362 38.000 -0.354 0.000 1.407 2 I HN 0.092 nan 8.210 nan 0.000 0.501 3 V N 8.014 127.905 119.914 -0.037 0.000 2.439 3 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 3 V C -0.154 175.936 176.094 -0.008 0.000 1.039 3 V CA -0.517 61.786 62.300 0.005 0.000 0.913 3 V CB 1.305 33.141 31.823 0.021 0.000 0.983 3 V HN 0.769 nan 8.190 nan 0.000 0.460 4 L N 5.906 127.141 121.223 0.021 0.000 2.322 4 L HA 0.663 5.003 4.340 -0.000 0.000 0.279 4 L C -0.025 176.875 176.870 0.050 0.000 1.036 4 L CA -0.379 54.472 54.840 0.020 0.000 0.807 4 L CB 1.900 43.969 42.059 0.017 0.000 1.226 4 L HN 0.568 nan 8.230 nan 0.000 0.433 5 T N 1.835 116.420 114.554 0.052 0.000 2.965 5 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 5 T C -0.820 173.931 174.700 0.084 0.000 0.991 5 T CA -0.751 61.389 62.100 0.065 0.000 1.001 5 T CB 1.400 70.298 68.868 0.050 0.000 0.984 5 T HN 0.623 nan 8.240 nan 0.000 0.446 6 Q N 1.525 121.387 119.800 0.102 0.000 2.337 6 Q HA 0.900 5.240 4.340 -0.000 0.000 0.266 6 Q C -1.048 175.018 176.000 0.110 0.000 1.023 6 Q CA -0.934 54.950 55.803 0.136 0.000 0.829 6 Q CB 2.000 30.850 28.738 0.186 0.000 1.306 6 Q HN 0.432 nan 8.270 nan 0.000 0.449 7 S N 1.413 117.178 115.700 0.108 0.000 2.638 7 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 7 S C -2.681 171.959 174.600 0.067 0.000 1.157 7 S CA -1.012 57.233 58.200 0.075 0.000 0.826 7 S CB 1.645 64.879 63.200 0.057 0.000 1.139 7 S HN 0.697 nan 8.310 nan 0.000 0.474 8 P HA 0.297 nan 4.420 nan 0.000 0.275 8 P C 0.330 177.655 177.300 0.041 0.000 1.266 8 P CA -0.241 62.882 63.100 0.037 0.000 0.793 8 P CB 0.638 32.353 31.700 0.026 0.000 1.074 9 S N -1.020 114.699 115.700 0.033 0.000 2.447 9 S HA 0.019 4.489 4.470 -0.000 0.000 0.233 9 S C 0.639 175.254 174.600 0.025 0.000 1.006 9 S CA 0.654 58.871 58.200 0.028 0.000 0.957 9 S CB -0.249 62.964 63.200 0.022 0.000 0.773 9 S HN 0.510 nan 8.310 nan 0.000 0.507 10 S N 0.519 116.235 115.700 0.026 0.000 2.521 10 S HA 0.599 5.069 4.470 -0.000 0.000 0.295 10 S C -1.096 173.525 174.600 0.035 0.000 1.098 10 S CA -0.591 57.628 58.200 0.030 0.000 0.999 10 S CB 2.051 65.263 63.200 0.019 0.000 1.034 10 S HN 0.285 nan 8.310 nan 0.000 0.483 11 L N 2.827 124.078 121.223 0.048 0.000 2.406 11 L HA 0.740 5.080 4.340 -0.000 0.000 0.270 11 L C -0.848 176.050 176.870 0.047 0.000 0.982 11 L CA -0.519 54.344 54.840 0.038 0.000 0.843 11 L CB 1.203 43.283 42.059 0.036 0.000 1.225 11 L HN 0.836 nan 8.230 nan 0.000 0.412 12 A N 5.402 128.246 122.820 0.040 0.000 2.285 12 A HA 0.745 5.065 4.320 -0.000 0.000 0.310 12 A C -0.989 176.614 177.584 0.031 0.000 1.266 12 A CA -0.466 51.605 52.037 0.057 0.000 0.832 12 A CB 1.139 20.187 19.000 0.079 0.000 1.163 12 A HN 0.408 nan 8.150 nan 0.000 0.499 13 V N 1.119 121.042 119.914 0.015 0.000 2.588 13 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 13 V C 0.319 176.397 176.094 -0.027 0.000 1.042 13 V CA -0.931 61.357 62.300 -0.021 0.000 0.877 13 V CB 1.358 33.145 31.823 -0.058 0.000 0.996 13 V HN 0.758 nan 8.190 nan 0.000 0.425 14 S N 5.509 121.189 115.700 -0.033 0.000 2.546 14 S HA 0.141 4.611 4.470 -0.000 0.000 0.290 14 S C 0.203 174.766 174.600 -0.062 0.000 1.262 14 S CA -0.310 57.865 58.200 -0.040 0.000 1.083 14 S CB 0.262 63.441 63.200 -0.034 0.000 0.859 14 S HN 0.842 nan 8.310 nan 0.000 0.495 15 L N 4.082 125.263 121.223 -0.071 0.000 2.700 15 L HA 0.157 4.497 4.340 -0.000 0.000 0.276 15 L C 1.131 177.963 176.870 -0.063 0.000 1.200 15 L CA 1.852 56.648 54.840 -0.073 0.000 0.951 15 L CB -1.073 40.935 42.059 -0.085 0.000 1.226 15 L HN 1.090 nan 8.230 nan 0.000 0.489 16 G N 3.534 112.295 108.800 -0.066 0.000 2.211 16 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 16 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 16 G C 0.286 175.147 174.900 -0.065 0.000 0.997 16 G CA -0.029 45.042 45.100 -0.048 0.000 0.652 16 G HN 0.632 nan 8.290 nan 0.000 0.500 17 Q N -0.139 119.588 119.800 -0.121 0.000 2.195 17 Q HA 0.542 4.882 4.340 -0.000 0.000 0.250 17 Q C 0.562 176.343 176.000 -0.364 0.000 0.988 17 Q CA -0.909 54.759 55.803 -0.224 0.000 0.911 17 Q CB 1.628 30.269 28.738 -0.162 0.000 1.258 17 Q HN 0.423 nan 8.270 nan 0.000 0.475 18 R N -0.011 120.112 120.500 -0.629 0.000 2.734 18 R HA 0.359 4.699 4.340 -0.000 0.000 0.266 18 R C -1.324 174.800 176.300 -0.292 0.000 1.044 18 R CA 0.307 56.047 56.100 -0.600 0.000 1.128 18 R CB 0.387 30.294 30.300 -0.655 0.000 1.010 18 R HN 0.601 nan 8.270 nan 0.000 0.461 19 A N 2.794 125.474 122.820 -0.233 0.000 2.442 19 A HA 0.389 4.709 4.320 -0.000 0.000 0.284 19 A C -1.268 176.207 177.584 -0.182 0.000 1.058 19 A CA -0.724 51.205 52.037 -0.180 0.000 0.738 19 A CB 1.893 20.787 19.000 -0.176 0.000 1.242 19 A HN 0.715 nan 8.150 nan 0.000 0.421 20 T N 3.125 117.595 114.554 -0.140 0.000 2.770 20 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 20 T C -0.287 174.347 174.700 -0.110 0.000 0.988 20 T CA -0.004 62.017 62.100 -0.132 0.000 0.957 20 T CB 0.557 69.374 68.868 -0.086 0.000 0.930 20 T HN 0.464 nan 8.240 nan 0.000 0.443 21 I N 2.659 123.137 120.570 -0.153 0.000 2.378 21 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 21 I C 0.327 176.462 176.117 0.031 0.000 0.992 21 I CA -0.567 60.695 61.300 -0.064 0.000 1.154 21 I CB 1.659 39.600 38.000 -0.098 0.000 1.315 21 I HN 0.549 nan 8.210 nan 0.000 0.448 22 S N 4.475 120.257 115.700 0.137 0.000 2.654 22 S HA 0.482 4.952 4.470 -0.000 0.000 0.283 22 S C -0.689 174.129 174.600 0.364 0.000 1.180 22 S CA -0.626 57.709 58.200 0.226 0.000 1.021 22 S CB 1.846 65.124 63.200 0.130 0.000 1.018 22 S HN 0.763 nan 8.310 nan 0.000 0.532 23 c N 3.792 122.632 118.600 0.400 0.000 2.679 23 c HA 0.549 5.119 4.570 -0.000 0.000 0.354 23 c C -0.485 173.733 174.090 0.212 0.000 1.067 23 c CA -0.702 55.794 56.329 0.279 0.000 1.317 23 c CB -0.015 42.585 42.510 0.150 0.000 1.843 23 c HN 1.004 nan 8.230 nan 0.000 0.459 24 R N 4.602 125.180 120.500 0.131 0.000 2.312 24 R HA 0.734 5.074 4.340 -0.000 0.000 0.311 24 R C -0.299 176.036 176.300 0.059 0.000 1.004 24 R CA 0.061 56.216 56.100 0.092 0.000 0.902 24 R CB 1.571 31.903 30.300 0.054 0.000 1.073 24 R HN 0.914 nan 8.270 nan 0.000 0.457 25 A N 2.729 125.581 122.820 0.054 0.000 2.305 25 A HA 0.297 4.617 4.320 -0.000 0.000 0.322 25 A C 0.706 178.264 177.584 -0.043 0.000 1.187 25 A CA -0.636 51.396 52.037 -0.007 0.000 0.825 25 A CB 1.212 20.222 19.000 0.018 0.000 1.164 25 A HN 0.913 nan 8.150 nan 0.000 0.498 26 S N 1.157 116.817 115.700 -0.067 0.000 2.537 26 S HA -0.024 4.446 4.470 -0.000 0.000 0.240 26 S C 1.072 175.627 174.600 -0.075 0.000 0.981 26 S CA 1.768 59.934 58.200 -0.057 0.000 0.948 26 S CB -0.069 63.099 63.200 -0.053 0.000 0.759 26 S HN 0.895 nan 8.310 nan 0.000 0.531 27 T N -0.471 114.262 114.554 0.299 0.000 3.604 27 T HA 0.126 4.476 4.350 -0.000 0.000 0.179 27 T C -0.639 174.111 174.700 0.083 0.000 0.771 27 T CA 0.434 62.651 62.100 0.195 0.000 0.942 27 T CB -0.047 68.934 68.868 0.188 0.000 0.975 27 T HN 0.339 nan 8.240 nan 0.000 0.300 28 S N -0.107 115.615 115.700 0.037 0.000 2.906 28 S HA 0.427 4.897 4.470 -0.000 0.000 0.195 28 S C 0.117 174.717 174.600 0.000 0.000 0.778 28 S CA 0.473 58.681 58.200 0.013 0.000 0.980 28 S CB -0.146 63.045 63.200 -0.016 0.000 1.469 28 S HN 0.622 nan 8.310 nan 0.000 0.550 29 S N -0.396 115.345 115.700 0.068 0.000 3.227 29 S HA 0.251 4.721 4.470 -0.000 0.000 0.128 29 S C -0.830 174.022 174.600 0.420 0.000 0.784 29 S CA -0.138 58.133 58.200 0.119 0.000 1.586 29 S CB -0.312 62.919 63.200 0.051 0.000 1.028 29 S HN 0.274 nan 8.310 nan 0.000 0.649 30 F N 2.074 122.144 119.950 0.200 0.000 2.457 30 F HA 0.858 5.385 4.527 -0.000 0.000 0.330 30 F C 0.865 176.839 175.800 0.290 0.000 1.069 30 F CA -0.987 57.212 58.000 0.332 0.000 1.009 30 F CB 1.108 40.446 39.000 0.563 0.000 1.276 30 F HN 0.186 nan 8.300 nan 0.000 0.492 31 R N 0.718 121.534 120.500 0.526 0.000 2.146 31 R HA -0.013 4.327 4.340 -0.000 0.000 0.186 31 R C -1.787 174.579 176.300 0.110 0.000 0.978 31 R CA -0.270 56.077 56.100 0.412 0.000 0.728 31 R CB -1.001 29.546 30.300 0.411 0.000 1.446 31 R HN 0.518 nan 8.270 nan 0.000 0.294 32 Y N 1.905 122.206 120.300 0.001 0.000 2.889 32 Y HA 0.304 4.854 4.550 -0.000 0.000 0.367 32 Y C -0.133 175.307 175.900 -0.766 0.000 1.197 32 Y CA 0.257 58.153 58.100 -0.340 0.000 1.993 32 Y CB 0.282 38.606 38.460 -0.227 0.000 2.112 32 Y HN 0.383 nan 8.280 nan 0.000 0.413 33 M N 1.713 120.738 119.600 -0.958 0.000 2.386 33 M HA 0.416 4.896 4.480 -0.000 0.000 0.293 33 M C -1.765 173.909 176.300 -1.043 0.000 1.120 33 M CA -0.322 54.281 55.300 -1.163 0.000 0.909 33 M CB 1.254 32.979 32.600 -1.458 0.000 1.661 33 M HN 0.110 nan 8.290 nan 0.000 0.452 34 H N 1.525 120.231 119.070 -0.606 0.000 2.834 34 H HA 0.582 5.138 4.556 -0.000 0.000 0.369 34 H C -1.711 173.297 175.328 -0.532 0.000 1.174 34 H CA -0.673 55.088 56.048 -0.478 0.000 1.165 34 H CB 1.056 30.485 29.762 -0.555 0.000 1.820 34 H HN 0.777 nan 8.280 nan 0.000 0.558 35 W N 0.705 121.855 121.300 -0.250 0.000 2.739 35 W HA 0.465 5.125 4.660 -0.000 0.000 0.331 35 W C -1.029 175.338 176.519 -0.254 0.000 1.049 35 W CA -0.500 56.765 57.345 -0.133 0.000 1.234 35 W CB 1.105 30.560 29.460 -0.008 0.000 1.404 35 W HN 0.370 nan 8.180 nan 0.000 0.477 36 Y N 1.075 121.642 120.300 0.445 0.000 2.549 36 Y HA 0.507 5.057 4.550 -0.000 0.000 0.339 36 Y C 0.019 176.130 175.900 0.351 0.000 1.053 36 Y CA -1.305 56.998 58.100 0.338 0.000 1.105 36 Y CB 2.083 40.742 38.460 0.332 0.000 1.258 36 Y HN 0.331 nan 8.280 nan 0.000 0.478 37 Q N 1.895 121.903 119.800 0.346 0.000 2.375 37 Q HA 0.429 4.769 4.340 -0.000 0.000 0.271 37 Q C -1.769 174.247 176.000 0.027 0.000 1.074 37 Q CA -0.909 54.925 55.803 0.051 0.000 0.808 37 Q CB 2.262 30.978 28.738 -0.037 0.000 1.327 37 Q HN 0.788 nan 8.270 nan 0.000 0.441 38 Q N 3.330 123.085 119.800 -0.075 0.000 2.294 38 Q HA 0.345 4.685 4.340 -0.000 0.000 0.264 38 Q C -1.478 174.483 176.000 -0.066 0.000 0.992 38 Q CA -0.462 55.333 55.803 -0.012 0.000 0.747 38 Q CB 1.538 30.335 28.738 0.098 0.000 1.262 38 Q HN 0.562 nan 8.270 nan 0.000 0.452 39 K N 3.563 123.932 120.400 -0.051 0.000 2.126 39 K HA 0.406 4.726 4.320 -0.000 0.000 0.257 39 K C -2.273 174.316 176.600 -0.018 0.000 1.007 39 K CA -1.626 54.636 56.287 -0.042 0.000 0.928 39 K CB 0.624 33.108 32.500 -0.027 0.000 1.013 39 K HN 0.441 nan 8.250 nan 0.000 0.473 40 P HA -0.036 nan 4.420 nan 0.000 0.271 40 P C 0.469 177.770 177.300 0.001 0.000 1.216 40 P CA 0.412 63.515 63.100 0.004 0.000 0.776 40 P CB 0.907 32.617 31.700 0.015 0.000 0.881 41 G N 1.727 110.528 108.800 0.002 0.000 2.284 41 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 41 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 41 G C 0.143 175.037 174.900 -0.010 0.000 0.997 41 G CA 0.100 45.199 45.100 -0.003 0.000 0.621 41 G HN 0.648 nan 8.290 nan 0.000 0.534 42 Q N 0.717 120.510 119.800 -0.012 0.000 2.297 42 Q HA 0.573 4.913 4.340 -0.000 0.000 0.269 42 Q C -2.428 173.557 176.000 -0.024 0.000 1.051 42 Q CA -1.894 53.899 55.803 -0.016 0.000 0.869 42 Q CB 2.377 31.108 28.738 -0.011 0.000 1.346 42 Q HN 0.291 nan 8.270 nan 0.000 0.457 43 P HA 0.297 nan 4.420 nan 0.000 0.279 43 P C -2.630 174.651 177.300 -0.032 0.000 1.252 43 P CA -1.610 61.462 63.100 -0.047 0.000 0.811 43 P CB 0.143 31.819 31.700 -0.040 0.000 1.035 44 P HA 0.240 nan 4.420 nan 0.000 0.272 44 P C -0.309 177.045 177.300 0.089 0.000 1.230 44 P CA -0.021 63.085 63.100 0.010 0.000 0.788 44 P CB 0.387 32.018 31.700 -0.114 0.000 0.949 45 R N 1.483 122.085 120.500 0.171 0.000 2.750 45 R HA 0.659 4.999 4.340 -0.000 0.000 0.281 45 R C -1.353 175.091 176.300 0.239 0.000 0.972 45 R CA -1.085 55.108 56.100 0.155 0.000 0.912 45 R CB 0.645 30.980 30.300 0.058 0.000 1.187 45 R HN 0.222 nan 8.270 nan 0.000 0.464 46 L N 3.700 125.020 121.223 0.162 0.000 2.367 46 L HA 0.235 4.575 4.340 -0.000 0.000 0.275 46 L C -0.269 176.555 176.870 -0.076 0.000 1.129 46 L CA 0.139 54.975 54.840 -0.007 0.000 0.839 46 L CB 0.856 42.897 42.059 -0.030 0.000 1.133 46 L HN 0.900 nan 8.230 nan 0.000 0.453 47 L N 4.665 125.814 121.223 -0.123 0.000 2.590 47 L HA 0.320 4.660 4.340 -0.000 0.000 0.181 47 L C -0.054 176.769 176.870 -0.078 0.000 1.134 47 L CA -0.070 54.692 54.840 -0.131 0.000 0.850 47 L CB 0.208 42.186 42.059 -0.135 0.000 1.172 47 L HN 0.631 nan 8.230 nan 0.000 0.498 48 I N -3.126 117.433 120.570 -0.019 0.000 2.465 48 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 48 I C 0.570 176.682 176.117 -0.007 0.000 1.014 48 I CA -0.333 60.986 61.300 0.031 0.000 1.093 48 I CB 1.732 39.799 38.000 0.112 0.000 1.267 48 I HN 0.010 nan 8.210 nan 0.000 0.431 49 K N 3.607 123.996 120.400 -0.019 0.000 2.116 49 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 49 K C -0.399 176.138 176.600 -0.106 0.000 1.052 49 K CA 1.532 57.756 56.287 -0.105 0.000 0.952 49 K CB -0.034 32.462 32.500 -0.007 0.000 0.729 49 K HN 0.668 nan 8.250 nan 0.000 0.446 50 Y N -0.941 119.372 120.300 0.023 0.000 2.569 50 Y HA 0.280 4.830 4.550 -0.000 0.000 0.310 50 Y C 0.206 176.118 175.900 0.019 0.000 1.021 50 Y CA 0.024 58.121 58.100 -0.005 0.000 1.152 50 Y CB 1.023 39.429 38.460 -0.090 0.000 1.140 50 Y HN 0.127 nan 8.280 nan 0.000 0.621 51 A N -0.888 121.996 122.820 0.106 0.000 1.347 51 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 51 A C 1.185 178.910 177.584 0.235 0.000 0.455 51 A CA 1.804 53.963 52.037 0.204 0.000 1.100 51 A CB -1.941 17.233 19.000 0.289 0.000 1.467 51 A HN 0.626 nan 8.150 nan 0.000 0.721 52 S N -0.108 115.708 115.700 0.193 0.000 2.561 52 S HA 0.630 5.100 4.470 -0.000 0.000 0.282 52 S C 0.360 175.037 174.600 0.128 0.000 1.123 52 S CA 0.015 58.298 58.200 0.138 0.000 1.011 52 S CB 0.258 63.526 63.200 0.115 0.000 1.244 52 S HN 1.447 nan 8.310 nan 0.000 0.503 53 N N 0.420 119.177 118.700 0.095 0.000 2.483 53 N HA -0.107 4.633 4.740 -0.000 0.000 0.280 53 N C -1.352 174.196 175.510 0.064 0.000 1.315 53 N CA -0.044 53.056 53.050 0.083 0.000 0.637 53 N CB -0.940 37.619 38.487 0.121 0.000 0.893 53 N HN 0.486 nan 8.380 nan 0.000 0.535 54 L N 1.315 122.568 121.223 0.050 0.000 2.426 54 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 54 L C 1.455 178.337 176.870 0.019 0.000 1.169 54 L CA 0.464 55.327 54.840 0.038 0.000 0.836 54 L CB 0.600 42.689 42.059 0.050 0.000 1.112 54 L HN 0.451 nan 8.230 nan 0.000 0.465 55 E N 1.536 121.733 120.200 -0.005 0.000 2.605 55 E HA 0.020 4.370 4.350 -0.000 0.000 0.255 55 E C -0.404 176.195 176.600 -0.003 0.000 1.369 55 E CA -0.046 56.345 56.400 -0.015 0.000 1.017 55 E CB 1.061 30.738 29.700 -0.039 0.000 1.086 55 E HN 0.508 nan 8.360 nan 0.000 0.605 56 S N -1.287 114.411 115.700 -0.003 0.000 2.513 56 S HA 0.437 4.907 4.470 -0.000 0.000 0.276 56 S C 0.741 175.344 174.600 0.005 0.000 1.254 56 S CA 0.577 58.780 58.200 0.005 0.000 1.053 56 S CB 0.427 63.630 63.200 0.005 0.000 0.958 56 S HN 0.652 nan 8.310 nan 0.000 0.491 57 G N 3.079 111.887 108.800 0.013 0.000 2.299 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 57 G C 0.116 175.030 174.900 0.024 0.000 1.027 57 G CA 0.070 45.180 45.100 0.017 0.000 0.619 57 G HN 1.154 nan 8.290 nan 0.000 0.513 58 V N 3.116 123.037 119.914 0.011 0.000 2.572 58 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 58 V C -0.849 175.308 176.094 0.106 0.000 1.039 58 V CA -0.923 61.384 62.300 0.011 0.000 1.055 58 V CB 0.764 32.535 31.823 -0.085 0.000 0.969 58 V HN 0.231 nan 8.190 nan 0.000 0.482 59 P HA 0.055 nan 4.420 nan 0.000 0.270 59 P C 0.325 177.764 177.300 0.233 0.000 1.221 59 P CA 0.064 63.298 63.100 0.223 0.000 0.788 59 P CB 0.488 32.363 31.700 0.292 0.000 0.904 60 A N 1.770 124.661 122.820 0.118 0.000 2.302 60 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 60 A C 1.676 179.273 177.584 0.022 0.000 1.243 60 A CA 0.171 52.252 52.037 0.074 0.000 0.856 60 A CB -0.812 18.206 19.000 0.030 0.000 0.893 60 A HN 0.610 nan 8.150 nan 0.000 0.491 61 R N -1.567 118.910 120.500 -0.037 0.000 2.210 61 R HA 0.162 4.502 4.340 -0.000 0.000 0.203 61 R C -0.501 175.625 176.300 -0.289 0.000 1.010 61 R CA -0.021 55.953 56.100 -0.209 0.000 1.008 61 R CB -0.337 29.770 30.300 -0.322 0.000 0.923 61 R HN 0.320 nan 8.270 nan 0.000 0.469 62 F N 1.948 121.866 119.950 -0.053 0.000 2.443 62 F HA 0.276 4.803 4.527 -0.000 0.000 0.353 62 F C 0.152 175.895 175.800 -0.094 0.000 1.101 62 F CA -0.063 57.879 58.000 -0.097 0.000 1.226 62 F CB 1.517 40.476 39.000 -0.069 0.000 1.140 62 F HN -0.099 nan 8.300 nan 0.000 0.557 63 S N 1.220 116.929 115.700 0.015 0.000 2.689 63 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 63 S C -0.183 174.361 174.600 -0.095 0.000 1.176 63 S CA -0.988 57.199 58.200 -0.022 0.000 1.014 63 S CB 1.439 64.621 63.200 -0.031 0.000 1.071 63 S HN 0.944 nan 8.310 nan 0.000 0.478 64 G N 1.565 110.326 108.800 -0.064 0.000 2.389 64 G HA2 0.679 4.639 3.960 -0.000 0.000 0.317 64 G HA3 0.679 4.639 3.960 -0.000 0.000 0.317 64 G C -0.554 174.387 174.900 0.067 0.000 1.137 64 G CA -0.380 44.678 45.100 -0.070 0.000 0.870 64 G HN 0.606 nan 8.290 nan 0.000 0.496 65 S N -1.516 114.258 115.700 0.123 0.000 2.685 65 S HA 0.946 5.416 4.470 -0.000 0.000 0.282 65 S C -0.144 174.613 174.600 0.261 0.000 1.159 65 S CA 0.033 58.322 58.200 0.150 0.000 0.833 65 S CB 2.112 65.349 63.200 0.062 0.000 1.151 65 S HN 2.010 nan 8.310 nan 0.000 0.485 66 G N 1.012 109.899 108.800 0.146 0.000 2.634 66 G HA2 0.383 4.343 3.960 -0.000 0.000 0.568 66 G HA3 0.383 4.343 3.960 -0.000 0.000 0.568 66 G C -1.008 173.706 174.900 -0.311 0.000 1.495 66 G CA -0.316 44.738 45.100 -0.076 0.000 0.903 66 G HN 1.223 nan 8.290 nan 0.000 0.646 67 S N 0.916 116.312 115.700 -0.508 0.000 2.541 67 S HA 0.964 5.434 4.470 -0.000 0.000 0.280 67 S C 1.094 175.411 174.600 -0.472 0.000 1.112 67 S CA 0.521 58.504 58.200 -0.362 0.000 0.925 67 S CB 1.971 65.088 63.200 -0.138 0.000 1.067 67 S HN 2.879 nan 8.310 nan 0.000 0.479 68 G N 2.407 111.016 108.800 -0.318 0.000 3.879 68 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.318 68 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.318 68 G C 0.857 175.574 174.900 -0.304 0.000 1.344 68 G CA 1.641 46.595 45.100 -0.243 0.000 1.024 68 G HN 2.067 nan 8.290 nan 0.000 0.681 69 T N -2.461 111.883 114.554 -0.351 0.000 2.993 69 T HA 0.366 4.716 4.350 -0.000 0.000 0.260 69 T C -0.119 174.439 174.700 -0.237 0.000 0.939 69 T CA 0.961 62.932 62.100 -0.215 0.000 0.886 69 T CB 0.661 69.463 68.868 -0.109 0.000 1.209 69 T HN 0.442 nan 8.240 nan 0.000 0.518 70 D N 1.811 121.990 120.400 -0.368 0.000 2.396 70 D HA 0.531 5.171 4.640 -0.000 0.000 0.225 70 D C -1.124 174.988 176.300 -0.312 0.000 1.121 70 D CA -0.265 53.612 54.000 -0.204 0.000 0.853 70 D CB 0.489 41.213 40.800 -0.127 0.000 1.043 70 D HN 0.272 nan 8.370 nan 0.000 0.500 71 F N 0.657 120.682 119.950 0.125 0.000 2.522 71 F HA 0.529 5.056 4.527 -0.000 0.000 0.324 71 F C 0.778 176.781 175.800 0.339 0.000 1.077 71 F CA -0.708 57.428 58.000 0.227 0.000 0.944 71 F CB 2.223 41.378 39.000 0.258 0.000 1.175 71 F HN 0.043 nan 8.300 nan 0.000 0.468 72 T N 0.626 115.435 114.554 0.426 0.000 2.933 72 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 72 T C -1.579 172.956 174.700 -0.275 0.000 1.092 72 T CA -0.785 61.391 62.100 0.126 0.000 1.008 72 T CB 1.674 70.559 68.868 0.028 0.000 1.102 72 T HN 0.593 nan 8.240 nan 0.000 0.469 73 L N 2.410 123.166 121.223 -0.779 0.000 2.296 73 L HA 0.688 5.028 4.340 -0.000 0.000 0.286 73 L C -0.887 175.691 176.870 -0.487 0.000 1.023 73 L CA -0.371 53.895 54.840 -0.957 0.000 0.812 73 L CB 1.126 42.263 42.059 -1.537 0.000 1.223 73 L HN 0.712 nan 8.230 nan 0.000 0.421 74 N N 5.800 124.307 118.700 -0.322 0.000 2.362 74 N HA 0.562 5.302 4.740 -0.000 0.000 0.298 74 N C -1.180 174.191 175.510 -0.231 0.000 1.048 74 N CA -0.219 52.699 53.050 -0.220 0.000 0.858 74 N CB 2.164 40.575 38.487 -0.127 0.000 1.218 74 N HN 0.609 nan 8.380 nan 0.000 0.488 75 I N 2.409 122.815 120.570 -0.274 0.000 2.714 75 I HA 0.097 4.267 4.170 -0.000 0.000 0.276 75 I C 1.085 177.051 176.117 -0.251 0.000 1.196 75 I CA -0.536 60.520 61.300 -0.408 0.000 1.068 75 I CB 0.925 38.593 38.000 -0.554 0.000 1.291 75 I HN 0.527 nan 8.210 nan 0.000 0.530 76 H N 6.339 125.261 119.070 -0.247 0.000 2.267 76 H HA 0.082 4.638 4.556 -0.000 0.000 0.302 76 H C -1.366 173.864 175.328 -0.163 0.000 1.056 76 H CA 1.321 57.265 56.048 -0.173 0.000 1.269 76 H CB -0.382 29.302 29.762 -0.130 0.000 1.385 76 H HN 0.194 nan 8.280 nan 0.000 0.501 77 P HA 0.016 nan 4.420 nan 0.000 0.256 77 P C -0.233 177.021 177.300 -0.076 0.000 1.688 77 P CA 0.264 63.408 63.100 0.074 0.000 1.162 77 P CB 0.068 31.773 31.700 0.009 0.000 1.870 78 V N 3.775 123.625 119.914 -0.107 0.000 2.637 78 V HA 0.068 4.188 4.120 -0.000 0.000 0.296 78 V C 0.694 176.735 176.094 -0.088 0.000 1.046 78 V CA 0.474 62.693 62.300 -0.135 0.000 1.066 78 V CB 0.530 32.270 31.823 -0.140 0.000 0.968 78 V HN 0.456 nan 8.190 nan 0.000 0.483 79 E N 2.764 122.921 120.200 -0.072 0.000 2.423 79 E HA 0.332 4.682 4.350 -0.000 0.000 0.269 79 E C 0.338 176.925 176.600 -0.021 0.000 0.948 79 E CA -0.738 55.637 56.400 -0.042 0.000 0.802 79 E CB 1.772 31.454 29.700 -0.029 0.000 1.339 79 E HN 0.695 nan 8.360 nan 0.000 0.445 80 E N 0.743 120.927 120.200 -0.027 0.000 2.065 80 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 80 E C 1.108 177.706 176.600 -0.003 0.000 1.016 80 E CA 1.966 58.348 56.400 -0.031 0.000 0.818 80 E CB 0.029 29.704 29.700 -0.042 0.000 0.749 80 E HN 0.368 nan 8.360 nan 0.000 0.453 81 E N 0.638 120.852 120.200 0.023 0.000 2.478 81 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 81 E C 0.373 177.039 176.600 0.110 0.000 1.046 81 E CA 0.658 57.089 56.400 0.053 0.000 0.870 81 E CB 0.056 29.794 29.700 0.063 0.000 0.818 81 E HN 0.210 nan 8.360 nan 0.000 0.527 82 D N 0.960 121.436 120.400 0.127 0.000 2.346 82 D HA -0.012 4.628 4.640 -0.000 0.000 0.248 82 D C -0.321 176.124 176.300 0.241 0.000 1.173 82 D CA 0.406 54.553 54.000 0.245 0.000 0.878 82 D CB -0.079 40.824 40.800 0.172 0.000 0.919 82 D HN 0.019 nan 8.370 nan 0.000 0.513 83 T N 1.168 115.793 114.554 0.118 0.000 2.737 83 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 83 T C 0.207 174.916 174.700 0.015 0.000 0.922 83 T CA -0.204 61.940 62.100 0.073 0.000 1.079 83 T CB 1.115 69.991 68.868 0.014 0.000 0.892 83 T HN 0.183 nan 8.240 nan 0.000 0.514 84 A N 3.249 126.046 122.820 -0.039 0.000 2.456 84 A HA 0.663 4.983 4.320 -0.000 0.000 0.294 84 A C -0.742 176.665 177.584 -0.295 0.000 1.057 84 A CA -0.992 50.901 52.037 -0.240 0.000 0.623 84 A CB 0.796 19.508 19.000 -0.481 0.000 1.338 84 A HN 0.506 nan 8.150 nan 0.000 0.464 85 T N 1.381 115.736 114.554 -0.332 0.000 2.770 85 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 85 T C -1.529 172.963 174.700 -0.347 0.000 0.988 85 T CA 0.250 62.197 62.100 -0.254 0.000 0.957 85 T CB 0.100 68.853 68.868 -0.193 0.000 0.930 85 T HN 0.356 nan 8.240 nan 0.000 0.443 86 Y N 2.480 122.751 120.300 -0.049 0.000 2.335 86 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 86 Y C -0.170 175.810 175.900 0.134 0.000 0.987 86 Y CA -1.103 57.079 58.100 0.136 0.000 1.140 86 Y CB 0.590 39.178 38.460 0.215 0.000 1.173 86 Y HN 0.573 nan 8.280 nan 0.000 0.486 87 Y N 1.851 122.438 120.300 0.477 0.000 2.419 87 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 87 Y C 0.378 176.475 175.900 0.329 0.000 1.162 87 Y CA -1.219 57.120 58.100 0.398 0.000 1.174 87 Y CB 1.288 39.952 38.460 0.341 0.000 1.228 87 Y HN 0.710 nan 8.280 nan 0.000 0.473 88 c N 1.335 120.035 118.600 0.166 0.000 2.435 88 c HA 0.804 5.374 4.570 -0.000 0.000 0.333 88 c C -0.730 173.241 174.090 -0.198 0.000 1.202 88 c CA -0.721 55.320 56.329 -0.480 0.000 1.830 88 c CB 1.150 42.967 42.510 -1.154 0.000 2.326 88 c HN 0.894 nan 8.230 nan 0.000 0.507 89 Q N 1.359 120.907 119.800 -0.421 0.000 2.389 89 Q HA 0.551 4.891 4.340 -0.000 0.000 0.277 89 Q C -1.539 174.137 176.000 -0.540 0.000 1.082 89 Q CA -0.251 55.240 55.803 -0.520 0.000 0.810 89 Q CB 2.169 30.517 28.738 -0.651 0.000 1.374 89 Q HN 1.087 nan 8.270 nan 0.000 0.422 90 H N -0.657 118.107 119.070 -0.511 0.000 2.538 90 H HA 0.652 5.208 4.556 -0.000 0.000 0.353 90 H C -1.372 173.688 175.328 -0.447 0.000 1.109 90 H CA -0.545 55.232 56.048 -0.451 0.000 1.192 90 H CB 1.962 31.566 29.762 -0.265 0.000 1.555 90 H HN 0.456 nan 8.280 nan 0.000 0.518 91 S N 3.674 119.086 115.700 -0.480 0.000 2.327 91 S HA 0.009 4.479 4.470 -0.000 0.000 0.203 91 S C -0.005 174.146 174.600 -0.747 0.000 1.326 91 S CA -0.839 56.882 58.200 -0.800 0.000 1.248 91 S CB -0.525 62.131 63.200 -0.906 0.000 1.199 91 S HN 0.907 nan 8.310 nan 0.000 0.422 92 W N 2.294 123.395 121.300 -0.332 0.000 2.996 92 W HA 0.383 5.043 4.660 -0.000 0.000 0.270 92 W C -0.375 176.121 176.519 -0.038 0.000 1.280 92 W CA 0.219 57.455 57.345 -0.181 0.000 1.549 92 W CB 0.192 29.709 29.460 0.095 0.000 1.079 92 W HN 0.442 nan 8.180 nan 0.000 0.629 93 E N 0.304 120.587 120.200 0.139 0.000 2.393 93 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 93 E C -1.115 175.606 176.600 0.201 0.000 1.096 93 E CA -0.645 55.822 56.400 0.111 0.000 0.866 93 E CB 1.899 31.726 29.700 0.212 0.000 1.232 93 E HN 0.050 nan 8.360 nan 0.000 0.431 94 I N -0.675 119.944 120.570 0.082 0.000 2.499 94 I HA 0.563 4.733 4.170 -0.000 0.000 0.296 94 I C -2.141 174.004 176.117 0.046 0.000 0.992 94 I CA -1.736 59.558 61.300 -0.011 0.000 1.297 94 I CB 0.637 38.523 38.000 -0.189 0.000 1.410 94 I HN 0.207 nan 8.210 nan 0.000 0.507 95 P HA 0.086 nan 4.420 nan 0.000 0.271 95 P C -1.353 176.005 177.300 0.098 0.000 1.216 95 P CA 0.067 63.179 63.100 0.021 0.000 0.771 95 P CB 0.303 32.028 31.700 0.041 0.000 0.864 96 Y N 1.790 121.982 120.300 -0.180 0.000 2.674 96 Y HA 0.088 4.638 4.550 -0.000 0.000 0.354 96 Y C 1.459 177.209 175.900 -0.250 0.000 1.089 96 Y CA -0.649 57.203 58.100 -0.413 0.000 1.444 96 Y CB -0.766 37.493 38.460 -0.334 0.000 1.187 96 Y HN 0.284 nan 8.280 nan 0.000 0.523 97 T N 1.155 115.714 114.554 0.009 0.000 2.817 97 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 97 T C -0.112 174.636 174.700 0.080 0.000 0.964 97 T CA -0.526 61.679 62.100 0.176 0.000 1.085 97 T CB 0.700 69.736 68.868 0.281 0.000 0.921 97 T HN 0.176 nan 8.240 nan 0.000 0.502 98 F N 1.344 121.321 119.950 0.045 0.000 2.348 98 F HA 0.636 5.163 4.527 -0.000 0.000 0.308 98 F C 1.404 177.241 175.800 0.061 0.000 1.175 98 F CA -0.060 57.946 58.000 0.009 0.000 1.080 98 F CB 0.735 39.682 39.000 -0.089 0.000 1.341 98 F HN 0.922 nan 8.300 nan 0.000 0.518 99 G N -0.495 108.578 108.800 0.456 0.000 2.502 99 G HA2 0.409 4.369 3.960 -0.000 0.000 0.305 99 G HA3 0.409 4.369 3.960 -0.000 0.000 0.305 99 G C 0.767 175.911 174.900 0.407 0.000 1.190 99 G CA -0.261 45.044 45.100 0.342 0.000 0.933 99 G HN 0.886 nan 8.290 nan 0.000 0.503 100 G N -1.209 107.748 108.800 0.262 0.000 2.484 100 G HA2 0.448 4.408 3.960 -0.000 0.000 0.218 100 G HA3 0.448 4.408 3.960 -0.000 0.000 0.218 100 G C 0.972 175.995 174.900 0.205 0.000 1.130 100 G CA 0.965 46.194 45.100 0.215 0.000 0.784 100 G HN 2.001 nan 8.290 nan 0.000 0.543 101 G N -2.035 106.809 108.800 0.073 0.000 2.911 101 G HA2 0.210 4.170 3.960 -0.000 0.000 0.686 101 G HA3 0.210 4.170 3.960 -0.000 0.000 0.686 101 G C -0.657 174.143 174.900 -0.166 0.000 1.136 101 G CA -0.303 44.562 45.100 -0.392 0.000 0.764 101 G HN 0.583 nan 8.290 nan 0.000 0.626 102 T N 3.366 117.818 114.554 -0.170 0.000 2.965 102 T HA 0.420 4.770 4.350 -0.000 0.000 0.306 102 T C 0.038 174.759 174.700 0.036 0.000 0.991 102 T CA -0.714 61.389 62.100 0.006 0.000 1.001 102 T CB 1.390 70.324 68.868 0.111 0.000 0.984 102 T HN 0.573 nan 8.240 nan 0.000 0.446 103 K N 3.173 123.587 120.400 0.024 0.000 2.339 103 K HA 0.315 4.635 4.320 -0.000 0.000 0.286 103 K C -0.723 175.942 176.600 0.108 0.000 1.050 103 K CA -0.643 55.671 56.287 0.045 0.000 0.956 103 K CB 0.703 33.219 32.500 0.027 0.000 0.990 103 K HN 0.429 nan 8.250 nan 0.000 0.475 104 L N 4.287 125.608 121.223 0.164 0.000 2.294 104 L HA 0.312 4.652 4.340 -0.000 0.000 0.283 104 L C -0.293 176.658 176.870 0.135 0.000 1.015 104 L CA -0.053 54.899 54.840 0.186 0.000 0.831 104 L CB 1.201 43.472 42.059 0.354 0.000 1.217 104 L HN 0.598 nan 8.230 nan 0.000 0.420 105 E N 5.381 125.647 120.200 0.109 0.000 2.179 105 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 105 E C -1.245 175.407 176.600 0.087 0.000 0.945 105 E CA -0.755 55.715 56.400 0.117 0.000 0.792 105 E CB 1.217 31.011 29.700 0.157 0.000 1.125 105 E HN 0.534 nan 8.360 nan 0.000 0.397 106 I N 4.850 125.455 120.570 0.058 0.000 2.354 106 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 106 I C 0.069 176.165 176.117 -0.036 0.000 0.989 106 I CA -0.704 60.596 61.300 -0.002 0.000 1.188 106 I CB 1.265 39.241 38.000 -0.040 0.000 1.342 106 I HN 0.519 nan 8.210 nan 0.000 0.457 107 K N 7.633 128.010 120.400 -0.040 0.000 2.098 107 K HA 0.824 5.144 4.320 -0.000 0.000 0.258 107 K C -0.345 176.079 176.600 -0.294 0.000 0.973 107 K CA -0.921 55.295 56.287 -0.119 0.000 0.898 107 K CB 1.803 34.382 32.500 0.131 0.000 1.057 107 K HN 0.631 nan 8.250 nan 0.000 0.447 108 R N -0.208 119.952 120.500 -0.566 0.000 2.844 108 R HA 0.570 4.910 4.340 -0.000 0.000 0.264 108 R C -1.131 175.058 176.300 -0.184 0.000 1.077 108 R CA -1.199 54.689 56.100 -0.353 0.000 0.953 108 R CB 0.585 30.651 30.300 -0.388 0.000 1.272 108 R HN 0.637 nan 8.270 nan 0.000 0.447 109 A N 1.189 123.966 122.820 -0.071 0.000 2.531 109 A HA 0.143 4.463 4.320 -0.000 0.000 0.236 109 A C -0.570 177.087 177.584 0.122 0.000 1.062 109 A CA 0.012 52.072 52.037 0.039 0.000 0.760 109 A CB -0.320 18.694 19.000 0.025 0.000 0.995 109 A HN 0.554 nan 8.150 nan 0.000 0.501 110 D N 1.430 121.967 120.400 0.228 0.000 2.434 110 D HA 0.397 5.037 4.640 -0.000 0.000 0.252 110 D C 0.755 177.210 176.300 0.258 0.000 1.185 110 D CA 1.162 55.368 54.000 0.343 0.000 0.886 110 D CB 0.739 41.708 40.800 0.282 0.000 1.148 110 D HN 0.705 nan 8.370 nan 0.000 0.483 111 A N 1.823 124.833 122.820 0.317 0.000 2.450 111 A HA 0.873 5.193 4.320 -0.000 0.000 0.281 111 A C -0.352 177.337 177.584 0.175 0.000 1.372 111 A CA -0.149 52.013 52.037 0.208 0.000 0.886 111 A CB 0.746 19.871 19.000 0.209 0.000 1.462 111 A HN 0.649 nan 8.150 nan 0.000 0.514 112 A N -0.332 122.552 122.820 0.106 0.000 2.540 112 A HA 0.688 5.008 4.320 -0.000 0.000 0.297 112 A C -3.105 174.497 177.584 0.031 0.000 1.056 112 A CA -1.229 50.799 52.037 -0.015 0.000 0.700 112 A CB 0.991 19.991 19.000 0.001 0.000 1.280 112 A HN 0.589 nan 8.150 nan 0.000 0.398 113 P HA 0.193 nan 4.420 nan 0.000 0.269 113 P C -0.232 177.089 177.300 0.035 0.000 1.215 113 P CA 0.410 63.545 63.100 0.058 0.000 0.780 113 P CB 0.713 32.319 31.700 -0.158 0.000 0.898 114 T N 2.211 116.812 114.554 0.080 0.000 2.947 114 T HA 0.270 4.620 4.350 -0.000 0.000 0.337 114 T C 0.047 174.793 174.700 0.076 0.000 1.139 114 T CA -0.391 61.747 62.100 0.063 0.000 0.992 114 T CB -0.133 68.779 68.868 0.072 0.000 1.043 114 T HN 0.075 nan 8.240 nan 0.000 0.498 115 V N 3.666 123.601 119.914 0.035 0.000 2.740 115 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 115 V C 0.519 176.642 176.094 0.049 0.000 1.054 115 V CA -0.130 62.191 62.300 0.033 0.000 1.106 115 V CB 1.238 33.043 31.823 -0.030 0.000 0.957 115 V HN 0.834 nan 8.190 nan 0.000 0.486 116 S N 4.101 119.855 115.700 0.091 0.000 2.572 116 S HA 0.602 5.072 4.470 -0.000 0.000 0.274 116 S C -0.718 173.836 174.600 -0.078 0.000 1.150 116 S CA -0.407 57.796 58.200 0.004 0.000 0.944 116 S CB 1.704 65.059 63.200 0.258 0.000 1.071 116 S HN 0.662 nan 8.310 nan 0.000 0.479 117 I N 3.064 123.427 120.570 -0.345 0.000 2.441 117 I HA 0.615 4.785 4.170 -0.000 0.000 0.295 117 I C -1.807 173.956 176.117 -0.590 0.000 0.994 117 I CA -0.990 60.184 61.300 -0.211 0.000 1.144 117 I CB 0.799 38.787 38.000 -0.019 0.000 1.314 117 I HN 0.569 nan 8.210 nan 0.000 0.445 118 F N 7.491 127.369 119.950 -0.119 0.000 2.577 118 F HA 0.478 5.005 4.527 -0.000 0.000 0.344 118 F C -2.267 173.375 175.800 -0.265 0.000 1.145 118 F CA -2.053 55.814 58.000 -0.222 0.000 0.996 118 F CB 1.025 39.877 39.000 -0.248 0.000 1.248 118 F HN 0.264 nan 8.300 nan 0.000 0.447 119 P HA 0.081 nan 4.420 nan 0.000 0.271 119 P C -2.461 174.713 177.300 -0.210 0.000 1.244 119 P CA -0.899 61.960 63.100 -0.402 0.000 0.793 119 P CB -0.053 31.149 31.700 -0.830 0.000 0.984 120 P HA 0.023 nan 4.420 nan 0.000 0.271 120 P C -0.312 176.912 177.300 -0.127 0.000 1.226 120 P CA 0.114 63.073 63.100 -0.235 0.000 0.765 120 P CB 0.206 31.651 31.700 -0.424 0.000 0.835 121 S N 2.091 117.734 115.700 -0.094 0.000 2.573 121 S HA 0.040 4.510 4.470 -0.000 0.000 0.277 121 S C 1.494 176.072 174.600 -0.037 0.000 1.346 121 S CA -0.279 57.889 58.200 -0.053 0.000 1.034 121 S CB 0.057 63.229 63.200 -0.046 0.000 0.879 121 S HN 0.408 nan 8.310 nan 0.000 0.528 122 S N 1.085 116.776 115.700 -0.014 0.000 2.365 122 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 122 S C 1.779 176.375 174.600 -0.006 0.000 1.039 122 S CA 1.530 59.731 58.200 0.002 0.000 1.033 122 S CB -0.692 62.513 63.200 0.008 0.000 0.887 122 S HN 0.912 nan 8.310 nan 0.000 0.447 123 E N 0.919 121.111 120.200 -0.013 0.000 2.086 123 E HA -0.341 4.009 4.350 -0.000 0.000 0.200 123 E C 2.238 178.824 176.600 -0.023 0.000 1.012 123 E CA 1.722 58.113 56.400 -0.016 0.000 0.812 123 E CB -0.175 29.514 29.700 -0.018 0.000 0.743 123 E HN 0.612 nan 8.360 nan 0.000 0.453 124 Q N 0.084 119.862 119.800 -0.036 0.000 2.079 124 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 124 Q C 2.135 178.110 176.000 -0.043 0.000 0.974 124 Q CA 1.343 57.117 55.803 -0.049 0.000 0.840 124 Q CB -0.322 28.370 28.738 -0.076 0.000 0.898 124 Q HN 0.313 nan 8.270 nan 0.000 0.430 125 L N 0.732 121.933 121.223 -0.036 0.000 2.131 125 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 125 L C 2.099 178.972 176.870 0.004 0.000 1.092 125 L CA 2.092 56.926 54.840 -0.010 0.000 0.759 125 L CB -1.045 41.029 42.059 0.024 0.000 0.903 125 L HN 0.355 nan 8.230 nan 0.000 0.435 126 T N -0.930 113.624 114.554 -0.001 0.000 2.833 126 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 126 T C 1.445 176.144 174.700 -0.002 0.000 1.054 126 T CA 1.373 63.474 62.100 0.002 0.000 1.135 126 T CB -0.254 68.614 68.868 -0.002 0.000 0.869 126 T HN 0.552 nan 8.240 nan 0.000 0.466 127 S N 0.332 116.026 115.700 -0.009 0.000 2.677 127 S HA 0.473 4.943 4.470 -0.000 0.000 0.246 127 S C 1.743 176.336 174.600 -0.011 0.000 1.005 127 S CA 0.056 58.250 58.200 -0.011 0.000 1.062 127 S CB -0.243 62.947 63.200 -0.017 0.000 0.778 127 S HN 0.609 nan 8.310 nan 0.000 0.461 128 G N 0.610 109.407 108.800 -0.004 0.000 2.284 128 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.268 128 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.268 128 G C 0.465 175.360 174.900 -0.008 0.000 0.980 128 G CA 0.102 45.202 45.100 0.000 0.000 0.631 128 G HN 1.100 nan 8.290 nan 0.000 0.548 129 G N -0.932 107.852 108.800 -0.027 0.000 2.462 129 G HA2 0.788 4.748 3.960 -0.000 0.000 0.319 129 G HA3 0.788 4.748 3.960 -0.000 0.000 0.319 129 G C -0.268 174.579 174.900 -0.089 0.000 1.171 129 G CA 0.066 45.137 45.100 -0.049 0.000 0.920 129 G HN 1.619 nan 8.290 nan 0.000 0.499 130 A N 0.488 123.225 122.820 -0.138 0.000 2.599 130 A HA 0.625 4.945 4.320 -0.000 0.000 0.281 130 A C -0.303 177.100 177.584 -0.302 0.000 1.137 130 A CA -0.449 51.424 52.037 -0.273 0.000 0.767 130 A CB 1.054 19.807 19.000 -0.411 0.000 1.266 130 A HN 0.617 nan 8.150 nan 0.000 0.420 131 S N 1.603 117.141 115.700 -0.270 0.000 2.434 131 S HA 0.413 4.883 4.470 -0.000 0.000 0.318 131 S C 0.093 174.531 174.600 -0.270 0.000 1.062 131 S CA -0.389 57.659 58.200 -0.253 0.000 1.116 131 S CB 0.743 63.835 63.200 -0.180 0.000 0.977 131 S HN 0.620 nan 8.310 nan 0.000 0.480 132 V N 4.629 124.348 119.914 -0.324 0.000 2.455 132 V HA 0.312 4.432 4.120 -0.000 0.000 0.273 132 V C 0.200 176.225 176.094 -0.115 0.000 1.045 132 V CA -0.557 61.615 62.300 -0.212 0.000 0.976 132 V CB 0.614 32.304 31.823 -0.221 0.000 0.993 132 V HN 0.571 nan 8.190 nan 0.000 0.475 133 V N 3.844 123.780 119.914 0.036 0.000 2.547 133 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 133 V C -0.080 176.143 176.094 0.216 0.000 1.040 133 V CA -0.523 61.810 62.300 0.055 0.000 0.913 133 V CB 1.831 33.519 31.823 -0.225 0.000 0.992 133 V HN 0.965 nan 8.190 nan 0.000 0.449 134 c N 5.665 124.399 118.600 0.223 0.000 2.344 134 c HA 0.668 5.238 4.570 -0.000 0.000 0.326 134 c C -0.624 173.553 174.090 0.144 0.000 1.201 134 c CA -0.638 55.791 56.329 0.166 0.000 1.410 134 c CB -0.453 42.099 42.510 0.069 0.000 2.070 134 c HN 0.674 nan 8.230 nan 0.000 0.445 135 F N 5.353 125.439 119.950 0.227 0.000 2.394 135 F HA 0.632 5.159 4.527 -0.000 0.000 0.340 135 F C 0.081 175.937 175.800 0.093 0.000 1.105 135 F CA -0.890 57.199 58.000 0.150 0.000 1.124 135 F CB 1.237 40.358 39.000 0.202 0.000 1.145 135 F HN 0.265 nan 8.300 nan 0.000 0.505 136 L N 4.697 126.085 121.223 0.276 0.000 2.366 136 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 136 L C -0.504 176.547 176.870 0.302 0.000 1.010 136 L CA -0.449 54.487 54.840 0.159 0.000 0.879 136 L CB 0.482 42.504 42.059 -0.061 0.000 1.228 136 L HN 0.389 nan 8.230 nan 0.000 0.439 137 N N 1.643 120.488 118.700 0.241 0.000 2.487 137 N HA 0.324 5.064 4.740 -0.000 0.000 0.292 137 N C -0.115 175.526 175.510 0.219 0.000 1.108 137 N CA -0.650 52.514 53.050 0.191 0.000 0.956 137 N CB 0.680 39.221 38.487 0.090 0.000 1.176 137 N HN 0.358 nan 8.380 nan 0.000 0.484 138 N N -0.170 118.603 118.700 0.122 0.000 2.667 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.263 138 N C -1.432 174.172 175.510 0.156 0.000 1.038 138 N CA 0.662 53.754 53.050 0.070 0.000 0.749 138 N CB -1.392 37.122 38.487 0.045 0.000 0.892 138 N HN 0.456 nan 8.380 nan 0.000 0.546 139 F N -2.669 117.341 119.950 0.101 0.000 2.579 139 F HA 0.727 5.254 4.527 -0.000 0.000 0.324 139 F C 0.702 176.687 175.800 0.308 0.000 1.058 139 F CA -1.304 56.731 58.000 0.058 0.000 0.944 139 F CB 0.790 39.680 39.000 -0.185 0.000 1.245 139 F HN -0.059 nan 8.300 nan 0.000 0.477 140 Y N 1.477 122.006 120.300 0.381 0.000 2.414 140 Y HA 0.485 5.035 4.550 -0.000 0.000 0.248 140 Y C -2.174 174.054 175.900 0.547 0.000 1.054 140 Y CA -0.646 57.677 58.100 0.372 0.000 1.156 140 Y CB -1.045 37.556 38.460 0.236 0.000 1.051 140 Y HN 0.341 nan 8.280 nan 0.000 0.485 141 P HA -0.046 nan 4.420 nan 0.000 0.256 141 P C -0.187 177.067 177.300 -0.077 0.000 1.173 141 P CA 0.867 63.611 63.100 -0.593 0.000 0.768 141 P CB 0.081 31.553 31.700 -0.379 0.000 0.758 142 K N 2.290 122.493 120.400 -0.327 0.000 2.520 142 K HA -0.131 4.189 4.320 -0.000 0.000 0.197 142 K C -0.229 176.372 176.600 0.001 0.000 1.044 142 K CA 0.980 57.082 56.287 -0.307 0.000 0.938 142 K CB -0.397 31.487 32.500 -1.026 0.000 0.767 142 K HN 0.321 nan 8.250 nan 0.000 0.481 143 D N 1.800 122.148 120.400 -0.087 0.000 2.374 143 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 143 D C -0.483 175.798 176.300 -0.031 0.000 1.229 143 D CA 0.258 54.207 54.000 -0.085 0.000 0.895 143 D CB 0.664 41.356 40.800 -0.180 0.000 1.046 143 D HN 0.308 nan 8.370 nan 0.000 0.498 144 I N 2.091 122.800 120.570 0.232 0.000 2.685 144 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 144 I C -1.478 174.741 176.117 0.169 0.000 1.292 144 I CA -0.631 60.745 61.300 0.127 0.000 1.050 144 I CB 1.604 39.570 38.000 -0.056 0.000 1.301 144 I HN 0.241 nan 8.210 nan 0.000 0.425 145 N N 7.013 125.743 118.700 0.050 0.000 2.335 145 N HA 0.640 5.380 4.740 -0.000 0.000 0.304 145 N C -1.882 173.603 175.510 -0.042 0.000 1.135 145 N CA -0.611 52.468 53.050 0.049 0.000 0.817 145 N CB 2.980 41.499 38.487 0.053 0.000 1.294 145 N HN 0.351 nan 8.380 nan 0.000 0.497 146 V N 0.317 120.198 119.914 -0.056 0.000 2.588 146 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 146 V C -1.145 174.867 176.094 -0.137 0.000 1.042 146 V CA -0.538 61.673 62.300 -0.147 0.000 0.877 146 V CB 1.603 33.298 31.823 -0.213 0.000 0.996 146 V HN 0.716 nan 8.190 nan 0.000 0.425 147 K N 4.539 124.816 120.400 -0.204 0.000 2.166 147 K HA 0.656 4.976 4.320 -0.000 0.000 0.245 147 K C -1.662 174.757 176.600 -0.302 0.000 0.967 147 K CA -0.231 55.975 56.287 -0.135 0.000 0.863 147 K CB 1.690 34.148 32.500 -0.069 0.000 1.107 147 K HN 0.793 nan 8.250 nan 0.000 0.436 148 W N 2.174 123.476 121.300 0.003 0.000 2.471 148 W HA 0.413 5.073 4.660 -0.000 0.000 0.318 148 W C -0.414 176.099 176.519 -0.010 0.000 1.034 148 W CA -0.616 56.737 57.345 0.013 0.000 1.224 148 W CB 1.432 30.910 29.460 0.030 0.000 1.335 148 W HN -0.025 nan 8.180 nan 0.000 0.452 149 K N 4.987 125.501 120.400 0.189 0.000 2.394 149 K HA 0.410 4.730 4.320 -0.000 0.000 0.260 149 K C -1.126 175.486 176.600 0.020 0.000 0.967 149 K CA -1.053 55.272 56.287 0.063 0.000 0.855 149 K CB 2.146 34.635 32.500 -0.019 0.000 1.101 149 K HN 0.318 nan 8.250 nan 0.000 0.433 150 I N 3.393 123.909 120.570 -0.090 0.000 2.307 150 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 150 I C 0.250 176.141 176.117 -0.377 0.000 1.054 150 I CA 0.102 61.198 61.300 -0.340 0.000 1.218 150 I CB 0.315 38.072 38.000 -0.406 0.000 1.398 150 I HN 0.580 nan 8.210 nan 0.000 0.475 151 D N 5.615 125.783 120.400 -0.387 0.000 2.751 151 D HA -0.225 4.415 4.640 -0.000 0.000 0.233 151 D C 1.258 177.456 176.300 -0.170 0.000 1.149 151 D CA 1.426 55.266 54.000 -0.266 0.000 0.682 151 D CB -0.673 39.975 40.800 -0.252 0.000 1.068 151 D HN 1.055 nan 8.370 nan 0.000 0.429 152 G N -0.667 108.049 108.800 -0.140 0.000 2.358 152 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.224 152 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.224 152 G C 0.363 175.216 174.900 -0.079 0.000 1.073 152 G CA 0.661 45.706 45.100 -0.092 0.000 0.635 152 G HN 0.962 nan 8.290 nan 0.000 0.509 153 S N 1.968 117.606 115.700 -0.103 0.000 2.465 153 S HA 0.447 4.917 4.470 -0.000 0.000 0.280 153 S C 0.468 175.038 174.600 -0.051 0.000 1.232 153 S CA 0.135 58.286 58.200 -0.081 0.000 1.066 153 S CB 0.232 63.365 63.200 -0.111 0.000 0.929 153 S HN 0.421 nan 8.310 nan 0.000 0.494 154 E N 2.905 123.097 120.200 -0.014 0.000 2.376 154 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 154 E C 0.082 176.706 176.600 0.041 0.000 1.009 154 E CA -0.149 56.270 56.400 0.031 0.000 0.902 154 E CB 0.534 30.253 29.700 0.031 0.000 0.972 154 E HN 0.511 nan 8.360 nan 0.000 0.439 155 R N 1.785 122.339 120.500 0.091 0.000 2.670 155 R HA 0.115 4.455 4.340 -0.000 0.000 0.289 155 R C -0.305 176.056 176.300 0.100 0.000 0.965 155 R CA -0.338 55.805 56.100 0.072 0.000 0.899 155 R CB 0.886 31.219 30.300 0.054 0.000 1.173 155 R HN 0.637 nan 8.270 nan 0.000 0.456 156 Q N 1.484 121.320 119.800 0.060 0.000 2.113 156 Q HA 0.227 4.567 4.340 -0.000 0.000 0.225 156 Q C -0.443 175.573 176.000 0.026 0.000 0.786 156 Q CA -0.417 55.423 55.803 0.062 0.000 0.989 156 Q CB 0.348 29.125 28.738 0.065 0.000 1.174 156 Q HN 0.440 nan 8.270 nan 0.000 0.470 157 N N 1.249 119.955 118.700 0.010 0.000 3.178 157 N HA 0.223 4.963 4.740 -0.000 0.000 0.300 157 N C 0.021 175.514 175.510 -0.029 0.000 1.242 157 N CA 1.024 54.074 53.050 -0.001 0.000 1.192 157 N CB 0.317 38.809 38.487 0.008 0.000 1.463 157 N HN 0.607 nan 8.380 nan 0.000 0.539 158 G N -0.130 108.648 108.800 -0.037 0.000 2.870 158 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 158 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 158 G C -0.310 174.536 174.900 -0.090 0.000 0.973 158 G CA -0.282 44.777 45.100 -0.069 0.000 0.807 158 G HN 0.240 nan 8.290 nan 0.000 0.573 159 V N 1.437 121.318 119.914 -0.055 0.000 2.493 159 V HA 0.415 4.535 4.120 -0.000 0.000 0.292 159 V C 0.424 176.534 176.094 0.026 0.000 1.016 159 V CA 0.239 62.532 62.300 -0.011 0.000 1.097 159 V CB 1.340 33.224 31.823 0.101 0.000 0.947 159 V HN 0.315 nan 8.190 nan 0.000 0.479 160 L N 6.566 127.805 121.223 0.025 0.000 2.384 160 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 160 L C -0.126 176.788 176.870 0.073 0.000 1.024 160 L CA 0.035 54.900 54.840 0.043 0.000 0.899 160 L CB 0.686 42.752 42.059 0.011 0.000 1.243 160 L HN 0.602 nan 8.230 nan 0.000 0.449 161 N N 2.069 120.829 118.700 0.100 0.000 2.498 161 N HA 0.497 5.237 4.740 -0.000 0.000 0.287 161 N C -0.744 174.835 175.510 0.114 0.000 1.097 161 N CA -0.243 52.858 53.050 0.087 0.000 0.973 161 N CB 1.959 40.523 38.487 0.128 0.000 1.153 161 N HN 0.442 nan 8.380 nan 0.000 0.472 162 S N 0.823 116.547 115.700 0.041 0.000 2.543 162 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 162 S C -2.057 172.592 174.600 0.082 0.000 1.148 162 S CA -0.770 57.522 58.200 0.153 0.000 0.914 162 S CB 0.421 63.699 63.200 0.131 0.000 1.096 162 S HN 0.450 nan 8.310 nan 0.000 0.471 163 W N 2.513 123.884 121.300 0.118 0.000 2.666 163 W HA 0.538 5.198 4.660 -0.000 0.000 0.334 163 W C 0.581 177.171 176.519 0.120 0.000 1.051 163 W CA -0.583 56.845 57.345 0.138 0.000 1.224 163 W CB 1.266 30.799 29.460 0.122 0.000 1.405 163 W HN 0.716 nan 8.180 nan 0.000 0.513 164 T N -1.358 113.401 114.554 0.342 0.000 2.849 164 T HA 0.344 4.694 4.350 -0.000 0.000 0.284 164 T C -0.143 174.711 174.700 0.256 0.000 1.004 164 T CA -0.774 61.455 62.100 0.215 0.000 1.021 164 T CB 0.943 69.879 68.868 0.112 0.000 1.013 164 T HN 0.286 nan 8.240 nan 0.000 0.527 165 D N 1.085 121.578 120.400 0.154 0.000 2.361 165 D HA 0.125 4.765 4.640 -0.000 0.000 0.239 165 D C 0.448 176.779 176.300 0.051 0.000 1.200 165 D CA -0.107 53.973 54.000 0.133 0.000 0.915 165 D CB 0.367 41.207 40.800 0.066 0.000 1.170 165 D HN 0.536 nan 8.370 nan 0.000 0.444 166 Q N 1.069 120.859 119.800 -0.017 0.000 2.263 166 Q HA 0.014 4.354 4.340 -0.000 0.000 0.289 166 Q C -0.516 175.346 176.000 -0.230 0.000 1.061 166 Q CA 0.074 55.655 55.803 -0.370 0.000 0.927 166 Q CB 0.233 28.819 28.738 -0.253 0.000 1.154 166 Q HN 0.407 nan 8.270 nan 0.000 0.378 167 D N 1.273 121.504 120.400 -0.282 0.000 2.455 167 D HA -0.018 4.622 4.640 -0.000 0.000 0.241 167 D C 0.149 176.380 176.300 -0.115 0.000 1.138 167 D CA 0.195 54.099 54.000 -0.161 0.000 0.877 167 D CB 0.817 41.523 40.800 -0.155 0.000 1.187 167 D HN 0.440 nan 8.370 nan 0.000 0.451 168 S N 2.647 118.305 115.700 -0.071 0.000 2.489 168 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 168 S C 1.450 176.026 174.600 -0.040 0.000 0.995 168 S CA 0.306 58.480 58.200 -0.044 0.000 0.934 168 S CB 0.114 63.300 63.200 -0.023 0.000 0.771 168 S HN 0.429 nan 8.310 nan 0.000 0.522 169 K N 1.548 121.919 120.400 -0.049 0.000 2.240 169 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 169 K C 0.944 177.512 176.600 -0.054 0.000 1.053 169 K CA 1.269 57.531 56.287 -0.042 0.000 0.973 169 K CB -0.230 32.251 32.500 -0.032 0.000 0.924 169 K HN 0.445 nan 8.250 nan 0.000 0.477 170 D N -0.589 119.771 120.400 -0.068 0.000 2.431 170 D HA 0.007 4.647 4.640 -0.000 0.000 0.213 170 D C -0.345 175.887 176.300 -0.113 0.000 1.130 170 D CA 0.186 54.141 54.000 -0.075 0.000 0.834 170 D CB -0.012 40.754 40.800 -0.056 0.000 0.985 170 D HN -0.022 nan 8.370 nan 0.000 0.504 171 S N -0.963 114.654 115.700 -0.138 0.000 3.477 171 S HA -0.221 4.249 4.470 -0.000 0.000 0.371 171 S C 0.533 174.991 174.600 -0.236 0.000 0.965 171 S CA 0.855 58.933 58.200 -0.203 0.000 1.239 171 S CB -3.138 59.943 63.200 -0.199 0.000 0.918 171 S HN 0.765 nan 8.310 nan 0.000 0.498 172 T N -2.303 112.118 114.554 -0.221 0.000 2.870 172 T HA 0.822 5.172 4.350 -0.000 0.000 0.277 172 T C -0.361 174.091 174.700 -0.414 0.000 1.000 172 T CA -0.871 61.129 62.100 -0.168 0.000 0.982 172 T CB 0.948 69.767 68.868 -0.082 0.000 1.249 172 T HN 0.330 nan 8.240 nan 0.000 0.589 173 Y N -1.217 118.885 120.300 -0.330 0.000 2.634 173 Y HA 0.730 5.280 4.550 -0.000 0.000 0.340 173 Y C 0.305 175.851 175.900 -0.589 0.000 1.058 173 Y CA -0.881 56.980 58.100 -0.398 0.000 1.081 173 Y CB 2.643 40.860 38.460 -0.406 0.000 1.295 173 Y HN 0.835 nan 8.280 nan 0.000 0.487 174 S N 1.406 117.087 115.700 -0.032 0.000 2.638 174 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 174 S C -1.457 173.269 174.600 0.210 0.000 1.157 174 S CA -0.954 57.322 58.200 0.126 0.000 0.826 174 S CB 2.216 65.440 63.200 0.039 0.000 1.139 174 S HN 0.628 nan 8.310 nan 0.000 0.474 175 M N 0.608 120.311 119.600 0.171 0.000 2.413 175 M HA 0.702 5.182 4.480 -0.000 0.000 0.287 175 M C -1.572 174.776 176.300 0.081 0.000 1.186 175 M CA -0.316 54.955 55.300 -0.048 0.000 0.927 175 M CB 2.104 34.405 32.600 -0.498 0.000 1.715 175 M HN 0.487 nan 8.290 nan 0.000 0.478 176 S N 1.510 117.267 115.700 0.094 0.000 2.475 176 S HA 0.719 5.189 4.470 -0.000 0.000 0.298 176 S C -1.208 173.463 174.600 0.119 0.000 1.119 176 S CA -0.456 57.904 58.200 0.267 0.000 1.085 176 S CB 1.533 64.919 63.200 0.310 0.000 1.028 176 S HN 0.722 nan 8.310 nan 0.000 0.489 177 S N 3.221 119.013 115.700 0.153 0.000 2.756 177 S HA 0.564 5.034 4.470 -0.000 0.000 0.303 177 S C -0.916 173.827 174.600 0.240 0.000 1.135 177 S CA -0.478 57.844 58.200 0.203 0.000 1.066 177 S CB 0.750 64.108 63.200 0.263 0.000 1.008 177 S HN 0.740 nan 8.310 nan 0.000 0.482 178 T N 4.953 119.562 114.554 0.091 0.000 2.824 178 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 178 T C -1.021 173.522 174.700 -0.260 0.000 0.995 178 T CA -0.471 61.587 62.100 -0.071 0.000 1.009 178 T CB 1.223 70.044 68.868 -0.079 0.000 0.955 178 T HN 0.485 nan 8.240 nan 0.000 0.452 179 L N 3.344 124.244 121.223 -0.538 0.000 2.325 179 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 179 L C -0.399 176.230 176.870 -0.401 0.000 1.004 179 L CA -0.072 54.361 54.840 -0.679 0.000 0.823 179 L CB 1.438 42.698 42.059 -1.333 0.000 1.236 179 L HN 0.597 nan 8.230 nan 0.000 0.415 180 T N 6.438 120.838 114.554 -0.255 0.000 2.771 180 T HA 0.715 5.065 4.350 -0.000 0.000 0.281 180 T C -0.108 174.519 174.700 -0.121 0.000 0.982 180 T CA -0.266 61.730 62.100 -0.174 0.000 0.978 180 T CB 0.837 69.634 68.868 -0.118 0.000 0.930 180 T HN 0.498 nan 8.240 nan 0.000 0.447 181 L N 1.629 122.792 121.223 -0.100 0.000 2.194 181 L HA 0.711 5.051 4.340 -0.000 0.000 0.248 181 L C 0.585 177.449 176.870 -0.010 0.000 1.071 181 L CA -1.375 53.455 54.840 -0.017 0.000 0.901 181 L CB 1.822 43.918 42.059 0.061 0.000 1.497 181 L HN 0.605 nan 8.230 nan 0.000 0.442 182 T N -3.621 110.954 114.554 0.036 0.000 2.934 182 T HA 0.234 4.584 4.350 -0.000 0.000 0.283 182 T C 0.603 175.343 174.700 0.066 0.000 1.005 182 T CA -0.752 61.366 62.100 0.029 0.000 1.041 182 T CB 1.941 70.826 68.868 0.029 0.000 1.042 182 T HN 0.658 nan 8.240 nan 0.000 0.505 183 K N 0.590 121.024 120.400 0.057 0.000 2.152 183 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 183 K C 1.046 177.709 176.600 0.107 0.000 1.048 183 K CA 1.866 58.220 56.287 0.110 0.000 0.933 183 K CB -0.269 32.272 32.500 0.068 0.000 0.721 183 K HN 0.661 nan 8.250 nan 0.000 0.447 184 D N 0.551 120.980 120.400 0.048 0.000 2.081 184 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 184 D C 1.667 177.943 176.300 -0.040 0.000 0.986 184 D CA 1.580 55.581 54.000 0.002 0.000 0.837 184 D CB -0.147 40.651 40.800 -0.002 0.000 0.985 184 D HN 0.267 nan 8.370 nan 0.000 0.448 185 E N -0.503 119.690 120.200 -0.012 0.000 2.113 185 E HA -0.303 4.047 4.350 -0.000 0.000 0.210 185 E C 2.037 178.488 176.600 -0.247 0.000 1.040 185 E CA 1.374 57.738 56.400 -0.061 0.000 0.847 185 E CB -0.356 29.432 29.700 0.147 0.000 0.755 185 E HN 0.335 nan 8.360 nan 0.000 0.459 186 Y N 1.850 122.110 120.300 -0.067 0.000 2.030 186 Y HA -0.277 4.273 4.550 -0.000 0.000 0.274 186 Y C 1.973 177.865 175.900 -0.012 0.000 1.153 186 Y CA 2.128 60.262 58.100 0.057 0.000 1.115 186 Y CB -0.410 38.067 38.460 0.027 0.000 0.969 186 Y HN 0.014 nan 8.280 nan 0.000 0.488 187 E N -0.599 119.453 120.200 -0.247 0.000 2.267 187 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 187 E C 2.129 178.563 176.600 -0.277 0.000 0.998 187 E CA 0.987 57.201 56.400 -0.311 0.000 0.830 187 E CB -0.093 29.527 29.700 -0.135 0.000 0.751 187 E HN 0.286 nan 8.360 nan 0.000 0.491 188 R N 0.237 120.528 120.500 -0.348 0.000 2.092 188 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 188 R C 0.913 177.063 176.300 -0.249 0.000 1.119 188 R CA 1.010 56.910 56.100 -0.333 0.000 0.970 188 R CB -0.286 29.746 30.300 -0.447 0.000 0.864 188 R HN 0.257 nan 8.270 nan 0.000 0.440 189 H N -1.185 117.836 119.070 -0.082 0.000 2.490 189 H HA 0.293 4.849 4.556 -0.000 0.000 0.354 189 H C 0.552 175.773 175.328 -0.178 0.000 1.365 189 H CA -0.320 55.630 56.048 -0.162 0.000 1.413 189 H CB 0.836 30.446 29.762 -0.253 0.000 1.631 189 H HN 0.030 nan 8.280 nan 0.000 0.607 190 N N -1.081 117.540 118.700 -0.132 0.000 2.271 190 N HA -0.082 4.658 4.740 -0.000 0.000 0.267 190 N C -0.190 175.199 175.510 -0.201 0.000 0.987 190 N CA 0.138 53.123 53.050 -0.108 0.000 0.824 190 N CB 0.827 39.267 38.487 -0.078 0.000 1.775 190 N HN 0.342 nan 8.380 nan 0.000 0.728 191 S N 1.119 116.635 115.700 -0.307 0.000 2.434 191 S HA 0.405 4.875 4.470 -0.000 0.000 0.318 191 S C -1.281 173.074 174.600 -0.409 0.000 1.062 191 S CA -0.443 57.584 58.200 -0.288 0.000 1.116 191 S CB -0.559 62.533 63.200 -0.179 0.000 0.977 191 S HN 0.104 nan 8.310 nan 0.000 0.480 192 Y N 3.135 123.253 120.300 -0.304 0.000 2.326 192 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 192 Y C 0.965 176.853 175.900 -0.020 0.000 1.023 192 Y CA -0.409 57.619 58.100 -0.120 0.000 1.143 192 Y CB 1.588 39.968 38.460 -0.132 0.000 1.183 192 Y HN 0.422 nan 8.280 nan 0.000 0.485 193 T N 2.627 117.269 114.554 0.147 0.000 2.861 193 T HA 0.409 4.759 4.350 -0.000 0.000 0.287 193 T C -1.256 173.346 174.700 -0.164 0.000 1.003 193 T CA -0.711 61.399 62.100 0.017 0.000 0.977 193 T CB 1.129 69.971 68.868 -0.044 0.000 0.996 193 T HN 0.755 nan 8.240 nan 0.000 0.448 194 c N 4.734 123.138 118.600 -0.327 0.000 2.346 194 c HA 0.684 5.254 4.570 -0.000 0.000 0.326 194 c C -0.574 173.297 174.090 -0.364 0.000 1.224 194 c CA -0.583 55.347 56.329 -0.664 0.000 1.408 194 c CB -0.484 41.564 42.510 -0.770 0.000 2.089 194 c HN 1.011 nan 8.230 nan 0.000 0.456 195 E N 4.961 124.964 120.200 -0.329 0.000 2.267 195 E HA 0.570 4.920 4.350 -0.000 0.000 0.248 195 E C -0.257 176.228 176.600 -0.193 0.000 0.899 195 E CA -0.461 55.816 56.400 -0.204 0.000 0.764 195 E CB 1.454 31.069 29.700 -0.141 0.000 1.227 195 E HN 0.874 nan 8.360 nan 0.000 0.421 196 A N 3.276 125.988 122.820 -0.181 0.000 2.477 196 A HA 0.317 4.637 4.320 -0.000 0.000 0.246 196 A C 0.028 177.548 177.584 -0.107 0.000 1.078 196 A CA 0.031 51.968 52.037 -0.167 0.000 0.770 196 A CB 0.276 19.162 19.000 -0.190 0.000 1.011 196 A HN 0.595 nan 8.150 nan 0.000 0.494 197 T N 3.535 118.041 114.554 -0.082 0.000 2.786 197 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 197 T C -0.572 174.136 174.700 0.013 0.000 0.992 197 T CA -0.176 61.905 62.100 -0.032 0.000 0.954 197 T CB 0.530 69.377 68.868 -0.035 0.000 0.934 197 T HN 0.765 nan 8.240 nan 0.000 0.440 198 H N 1.712 120.731 119.070 -0.086 0.000 3.012 198 H HA 0.342 4.898 4.556 -0.000 0.000 0.367 198 H C 0.750 176.062 175.328 -0.027 0.000 1.211 198 H CA -0.693 55.310 56.048 -0.074 0.000 1.139 198 H CB 2.085 31.766 29.762 -0.134 0.000 1.838 198 H HN 0.581 nan 8.280 nan 0.000 0.550 199 K N 1.013 121.202 120.400 -0.353 0.000 2.030 199 K HA -0.163 4.157 4.320 -0.000 0.000 0.222 199 K C 0.523 177.180 176.600 0.094 0.000 1.056 199 K CA 2.373 58.586 56.287 -0.124 0.000 0.957 199 K CB -0.612 31.768 32.500 -0.200 0.000 0.727 199 K HN 0.634 nan 8.250 nan 0.000 0.452 200 T N -0.090 114.651 114.554 0.312 0.000 3.162 200 T HA 0.276 4.626 4.350 -0.000 0.000 0.264 200 T C -0.721 174.082 174.700 0.172 0.000 0.959 200 T CA -0.337 61.906 62.100 0.239 0.000 1.118 200 T CB 0.111 69.134 68.868 0.258 0.000 0.979 200 T HN 0.202 nan 8.240 nan 0.000 0.679 201 S N 1.398 117.158 115.700 0.100 0.000 2.815 201 S HA 0.106 4.576 4.470 -0.000 0.000 0.307 201 S C 0.832 175.452 174.600 0.035 0.000 0.710 201 S CA -0.294 57.940 58.200 0.056 0.000 0.706 201 S CB 0.163 63.392 63.200 0.047 0.000 0.933 201 S HN 0.970 nan 8.310 nan 0.000 0.561 202 T N -0.199 114.368 114.554 0.022 0.000 3.055 202 T HA 0.219 4.569 4.350 -0.000 0.000 0.265 202 T C 0.817 175.520 174.700 0.004 0.000 1.111 202 T CA 1.349 63.456 62.100 0.013 0.000 1.118 202 T CB -0.181 68.693 68.868 0.010 0.000 0.909 202 T HN 0.933 nan 8.240 nan 0.000 0.501 203 S N 0.779 116.480 115.700 0.001 0.000 2.740 203 S HA 0.759 5.229 4.470 -0.000 0.000 0.300 203 S C -3.230 171.362 174.600 -0.013 0.000 1.147 203 S CA -1.632 56.563 58.200 -0.008 0.000 0.871 203 S CB 1.573 64.766 63.200 -0.011 0.000 1.173 203 S HN 0.192 nan 8.310 nan 0.000 0.510 204 P HA 0.485 nan 4.420 nan 0.000 0.282 204 P C -0.929 176.344 177.300 -0.046 0.000 1.249 204 P CA -0.463 62.613 63.100 -0.040 0.000 0.806 204 P CB 0.347 32.014 31.700 -0.055 0.000 0.984 205 I N 2.083 122.619 120.570 -0.056 0.000 2.823 205 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 205 I C 0.821 176.891 176.117 -0.078 0.000 1.091 205 I CA -0.078 61.186 61.300 -0.059 0.000 1.365 205 I CB 0.825 38.782 38.000 -0.072 0.000 1.427 205 I HN 0.146 nan 8.210 nan 0.000 0.583 206 V N 4.776 124.648 119.914 -0.070 0.000 3.147 206 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 206 V C -1.335 174.721 176.094 -0.064 0.000 1.302 206 V CA -0.547 61.702 62.300 -0.084 0.000 1.015 206 V CB 2.168 33.944 31.823 -0.077 0.000 1.086 206 V HN 0.772 nan 8.190 nan 0.000 0.437 207 K N 2.647 123.005 120.400 -0.070 0.000 2.536 207 K HA 0.886 5.206 4.320 -0.000 0.000 0.269 207 K C -1.335 175.264 176.600 -0.002 0.000 0.965 207 K CA -0.583 55.684 56.287 -0.033 0.000 0.860 207 K CB 2.509 34.985 32.500 -0.039 0.000 1.423 207 K HN 0.908 nan 8.250 nan 0.000 0.438 208 S N -0.119 115.621 115.700 0.066 0.000 2.714 208 S HA 0.708 5.178 4.470 -0.000 0.000 0.280 208 S C -1.782 172.982 174.600 0.273 0.000 1.200 208 S CA -0.949 57.331 58.200 0.135 0.000 0.900 208 S CB 1.158 64.379 63.200 0.037 0.000 1.235 208 S HN 0.688 nan 8.310 nan 0.000 0.512 209 F N -0.734 119.277 119.950 0.102 0.000 2.829 209 F HA 0.663 5.190 4.527 -0.000 0.000 0.319 209 F C -2.448 173.446 175.800 0.157 0.000 1.153 209 F CA -0.930 57.128 58.000 0.097 0.000 0.912 209 F CB 0.538 39.583 39.000 0.076 0.000 1.292 209 F HN 0.370 nan 8.300 nan 0.000 0.447 210 N N 2.248 120.994 118.700 0.078 0.000 2.437 210 N HA 0.319 5.059 4.740 -0.000 0.000 0.259 210 N C -0.776 174.840 175.510 0.176 0.000 0.983 210 N CA -0.648 52.396 53.050 -0.011 0.000 0.937 210 N CB 1.603 40.122 38.487 0.052 0.000 1.122 210 N HN 0.831 nan 8.380 nan 0.000 0.499 211 R N 2.008 122.547 120.500 0.064 0.000 2.697 211 R HA -0.001 4.339 4.340 -0.000 0.000 0.265 211 R C -0.719 175.703 176.300 0.203 0.000 1.009 211 R CA 0.409 56.698 56.100 0.314 0.000 1.099 211 R CB 0.186 30.537 30.300 0.085 0.000 0.965 211 R HN 0.659 nan 8.270 nan 0.000 0.428 212 N N 1.664 120.498 118.700 0.223 0.000 2.455 212 N HA 0.053 4.793 4.740 -0.000 0.000 0.285 212 N C -1.394 174.173 175.510 0.096 0.000 1.080 212 N CA -0.566 52.554 53.050 0.117 0.000 0.932 212 N CB 1.147 39.703 38.487 0.115 0.000 1.610 212 N HN 0.656 nan 8.380 nan 0.000 0.493 213 E N 0.000 120.227 120.200 0.045 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.424 56.400 0.040 0.000 0.976 213 E CB 0.000 29.715 29.700 0.024 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440