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 3i54_1_C DATA FIRST_RESID 18 DATA SEQUENCE AIAALTKQLQ PVDFPRGHTV FAEGEPGDRL YIIISGKVKI GRRAPDGREN DATA SEQUENCE LLTIMGPSDM FGELSIFDPG PRTSSATTIT EVRAVSMDRD ALRSWIADRP DATA SEQUENCE EISEQLLRVL ARRLRRTNNN LADLIFTDVP GRVAKQLLQL AQRFGTQEGG DATA SEQUENCE ALRVTHDLTQ EEIAQLVGAS RETVNKALAD FAHRGWIRLE GKSVLISDSE DATA SEQUENCE RLARRA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.470 177.584 -0.190 0.000 1.274 18 A CA 0.000 51.956 52.037 -0.136 0.000 0.836 18 A CB 0.000 18.913 19.000 -0.144 0.000 0.831 19 I N 0.178 120.656 120.570 -0.153 0.000 2.099 19 I HA 0.196 4.367 4.170 0.001 0.000 0.239 19 I C 2.777 178.791 176.117 -0.172 0.000 1.066 19 I CA 2.777 63.973 61.300 -0.174 0.000 1.324 19 I CB -1.947 36.003 38.000 -0.084 0.000 1.037 19 I HN 1.023 nan 8.210 nan 0.000 0.401 20 A N 0.553 123.309 122.820 -0.108 0.000 1.903 20 A HA -0.067 4.254 4.320 0.001 0.000 0.219 20 A C 2.763 180.286 177.584 -0.102 0.000 1.191 20 A CA 3.048 55.033 52.037 -0.086 0.000 0.638 20 A CB -1.390 17.583 19.000 -0.046 0.000 0.823 20 A HN 1.746 nan 8.150 nan 0.000 0.451 21 A N -1.622 121.124 122.820 -0.123 0.000 2.084 21 A HA -0.033 4.288 4.320 0.001 0.000 0.221 21 A C 2.086 179.565 177.584 -0.175 0.000 1.161 21 A CA 1.832 53.793 52.037 -0.126 0.000 0.653 21 A CB -0.385 nan 19.000 nan 0.000 0.802 21 A HN 0.498 nan 8.150 nan 0.000 0.457 22 L N -1.075 119.974 121.223 -0.291 0.000 2.286 22 L HA 0.066 4.407 4.340 0.001 0.000 0.203 22 L C 0.751 177.525 176.870 -0.160 0.000 1.068 22 L CA 1.024 55.554 54.840 -0.517 0.000 0.811 22 L CB -0.335 41.011 42.059 -1.188 0.000 0.989 22 L HN 0.317 nan 8.230 nan 0.000 0.467 23 T N 1.324 115.909 114.554 0.052 0.000 2.222 23 T HA -0.018 4.333 4.350 0.001 0.000 0.214 23 T C 0.883 175.601 174.700 0.031 0.000 1.016 23 T CA 1.025 63.169 62.100 0.074 0.000 1.386 23 T CB -0.713 68.171 68.868 0.028 0.000 1.003 23 T HN 0.618 nan 8.240 nan 0.000 0.403 24 K N 0.907 121.342 120.400 0.058 0.000 3.459 24 K HA -0.287 4.033 4.320 0.001 0.000 0.291 24 K C 1.393 178.025 176.600 0.053 0.000 0.863 24 K CA 2.060 58.368 56.287 0.034 0.000 1.269 24 K CB -2.356 30.146 32.500 0.003 0.000 1.300 24 K HN 0.837 nan 8.250 nan 0.000 0.507 25 Q N -0.128 119.729 119.800 0.094 0.000 2.392 25 Q HA 0.394 4.735 4.340 0.001 0.000 0.203 25 Q C 0.599 176.694 176.000 0.158 0.000 0.917 25 Q CA 0.114 55.999 55.803 0.136 0.000 0.939 25 Q CB 0.281 29.134 28.738 0.192 0.000 1.063 25 Q HN 0.735 nan 8.270 nan 0.000 0.516 26 L N 1.711 123.034 121.223 0.165 0.000 2.371 26 L HA 0.115 4.456 4.340 0.001 0.000 0.272 26 L C 0.040 176.933 176.870 0.038 0.000 1.124 26 L CA 0.060 54.963 54.840 0.104 0.000 0.816 26 L CB 0.817 42.951 42.059 0.126 0.000 1.129 26 L HN 0.046 nan 8.230 nan 0.000 0.448 27 Q N 4.320 124.115 119.800 -0.008 0.000 2.462 27 Q HA 0.322 4.663 4.340 0.001 0.000 0.247 27 Q C -2.363 173.623 176.000 -0.024 0.000 1.044 27 Q CA -1.998 53.795 55.803 -0.016 0.000 0.803 27 Q CB 1.302 30.024 28.738 -0.026 0.000 1.190 27 Q HN 0.308 nan 8.270 nan 0.000 0.507 28 P HA 0.101 nan 4.420 nan 0.000 0.271 28 P C -0.895 176.361 177.300 -0.072 0.000 1.216 28 P CA -0.178 62.904 63.100 -0.030 0.000 0.776 28 P CB 1.105 32.792 31.700 -0.022 0.000 0.881 29 V N 2.724 122.563 119.914 -0.125 0.000 2.891 29 V HA 0.367 4.488 4.120 0.001 0.000 0.304 29 V C -1.668 174.153 176.094 -0.454 0.000 1.171 29 V CA -0.657 61.459 62.300 -0.306 0.000 0.943 29 V CB 2.418 34.041 31.823 -0.333 0.000 1.037 29 V HN 0.324 nan 8.190 nan 0.000 0.427 30 D N 5.143 125.244 120.400 -0.498 0.000 2.192 30 D HA 0.601 5.242 4.640 0.001 0.000 0.246 30 D C -0.953 174.958 176.300 -0.649 0.000 1.042 30 D CA 0.416 54.161 54.000 -0.426 0.000 0.847 30 D CB 1.610 42.285 40.800 -0.207 0.000 1.186 30 D HN 0.388 nan 8.370 nan 0.000 0.461 31 F N 1.784 121.663 119.950 -0.119 0.000 2.546 31 F HA 0.425 4.952 4.527 0.001 0.000 0.320 31 F C -1.837 173.889 175.800 -0.123 0.000 1.076 31 F CA -2.025 55.838 58.000 -0.227 0.000 0.928 31 F CB 2.092 40.934 39.000 -0.262 0.000 1.189 31 F HN 0.074 nan 8.300 nan 0.000 0.465 32 P HA 0.119 nan 4.420 nan 0.000 0.276 32 P C -0.615 176.741 177.300 0.093 0.000 1.261 32 P CA -0.686 62.461 63.100 0.078 0.000 0.800 32 P CB 0.747 32.490 31.700 0.072 0.000 1.066 33 R N 0.145 120.674 120.500 0.049 0.000 2.638 33 R HA 0.172 4.513 4.340 0.001 0.000 0.268 33 R C 1.029 177.346 176.300 0.028 0.000 1.006 33 R CA 1.429 57.543 56.100 0.023 0.000 1.088 33 R CB -0.923 29.378 30.300 0.001 0.000 0.950 33 R HN 0.872 nan 8.270 nan 0.000 0.419 34 G N 2.210 111.006 108.800 -0.007 0.000 2.160 34 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 34 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 34 G C -0.142 174.742 174.900 -0.027 0.000 1.008 34 G CA 0.509 45.591 45.100 -0.029 0.000 0.724 34 G HN 0.841 nan 8.290 nan 0.000 0.514 35 H N 0.834 119.833 119.070 -0.119 0.000 2.517 35 H HA 0.470 5.027 4.556 0.001 0.000 0.317 35 H C -0.136 175.026 175.328 -0.277 0.000 1.080 35 H CA 0.355 56.312 56.048 -0.152 0.000 1.301 35 H CB 0.853 30.554 29.762 -0.101 0.000 1.425 35 H HN 0.048 nan 8.280 nan 0.000 0.471 36 T N 6.385 120.569 114.554 -0.617 0.000 2.743 36 T HA 0.051 4.402 4.350 0.001 0.000 0.290 36 T C 1.798 176.149 174.700 -0.583 0.000 0.908 36 T CA -0.362 61.434 62.100 -0.507 0.000 1.092 36 T CB 0.407 69.061 68.868 -0.357 0.000 0.882 36 T HN 0.443 nan 8.240 nan 0.000 0.531 37 V N 3.726 123.299 119.914 -0.567 0.000 2.379 37 V HA 0.079 4.199 4.120 0.001 0.000 0.245 37 V C 0.492 176.424 176.094 -0.271 0.000 1.044 37 V CA 1.400 63.350 62.300 -0.582 0.000 1.036 37 V CB -0.639 30.651 31.823 -0.890 0.000 0.664 37 V HN 0.901 nan 8.190 nan 0.000 0.453 38 F N -2.294 117.585 119.950 -0.119 0.000 2.779 38 F HA 0.868 5.396 4.527 0.001 0.000 0.316 38 F C -0.585 175.180 175.800 -0.059 0.000 1.164 38 F CA -1.503 56.469 58.000 -0.047 0.000 0.924 38 F CB 0.880 39.898 39.000 0.031 0.000 1.348 38 F HN -0.140 nan 8.300 nan 0.000 0.467 39 A N -0.051 122.944 122.820 0.292 0.000 2.330 39 A HA 0.590 4.911 4.320 0.001 0.000 0.329 39 A C -0.654 177.048 177.584 0.196 0.000 1.135 39 A CA -0.796 51.337 52.037 0.159 0.000 0.817 39 A CB 1.067 20.100 19.000 0.055 0.000 1.269 39 A HN 0.906 nan 8.150 nan 0.000 0.469 40 E N -0.036 120.238 120.200 0.124 0.000 2.465 40 E HA 0.315 4.666 4.350 0.001 0.000 0.260 40 E C 1.243 177.873 176.600 0.050 0.000 0.980 40 E CA 1.398 57.849 56.400 0.086 0.000 0.927 40 E CB 0.060 29.791 29.700 0.053 0.000 0.934 40 E HN 1.507 nan 8.360 nan 0.000 0.459 41 G N 3.825 112.644 108.800 0.031 0.000 2.234 41 G HA2 -0.298 3.663 3.960 0.001 0.000 0.235 41 G HA3 -0.298 3.663 3.960 0.001 0.000 0.235 41 G C 0.099 175.002 174.900 0.006 0.000 0.997 41 G CA 0.201 45.309 45.100 0.014 0.000 0.623 41 G HN 0.604 nan 8.290 nan 0.000 0.514 42 E N 2.083 122.291 120.200 0.013 0.000 2.360 42 E HA 0.394 4.745 4.350 0.001 0.000 0.269 42 E C -2.108 174.469 176.600 -0.038 0.000 1.022 42 E CA -1.583 54.820 56.400 0.004 0.000 0.887 42 E CB 0.950 30.675 29.700 0.042 0.000 0.990 42 E HN 0.197 nan 8.360 nan 0.000 0.426 43 P HA 0.143 nan 4.420 nan 0.000 0.269 43 P C -0.042 177.209 177.300 -0.082 0.000 1.215 43 P CA 0.189 63.260 63.100 -0.048 0.000 0.780 43 P CB 0.846 32.531 31.700 -0.025 0.000 0.898 44 G N 0.330 109.063 108.800 -0.110 0.000 2.298 44 G HA2 0.288 4.249 3.960 0.001 0.000 0.309 44 G HA3 0.288 4.249 3.960 0.001 0.000 0.309 44 G C -0.685 174.140 174.900 -0.124 0.000 1.279 44 G CA 0.616 45.664 45.100 -0.087 0.000 1.042 44 G HN 0.776 nan 8.290 nan 0.000 0.480 45 D N -1.994 118.347 120.400 -0.097 0.000 4.746 45 D HA -0.034 4.607 4.640 0.001 0.000 0.186 45 D C -0.165 176.079 176.300 -0.094 0.000 0.585 45 D CA 0.728 54.693 54.000 -0.058 0.000 1.212 45 D CB -0.813 39.964 40.800 -0.037 0.000 1.113 45 D HN 0.813 nan 8.370 nan 0.000 0.598 46 R N -0.051 120.374 120.500 -0.125 0.000 2.807 46 R HA 0.720 5.061 4.340 0.001 0.000 0.276 46 R C -0.921 175.164 176.300 -0.358 0.000 0.979 46 R CA -0.978 54.952 56.100 -0.283 0.000 0.928 46 R CB 1.935 31.972 30.300 -0.438 0.000 1.191 46 R HN 0.424 nan 8.270 nan 0.000 0.471 47 L N -0.930 120.037 121.223 -0.427 0.000 2.375 47 L HA 0.622 4.962 4.340 0.001 0.000 0.268 47 L C -1.120 175.369 176.870 -0.635 0.000 1.058 47 L CA -0.466 54.132 54.840 -0.403 0.000 0.803 47 L CB 0.480 42.329 42.059 -0.350 0.000 1.212 47 L HN 0.407 nan 8.230 nan 0.000 0.451 48 Y N 1.830 121.840 120.300 -0.483 0.000 2.462 48 Y HA 0.738 5.289 4.550 0.001 0.000 0.346 48 Y C -0.523 175.152 175.900 -0.376 0.000 0.976 48 Y CA -0.592 57.201 58.100 -0.512 0.000 1.044 48 Y CB 2.036 39.919 38.460 -0.961 0.000 1.230 48 Y HN 0.493 nan 8.280 nan 0.000 0.455 49 I N 4.065 124.613 120.570 -0.037 0.000 2.418 49 I HA 0.365 4.536 4.170 0.001 0.000 0.287 49 I C -0.679 175.519 176.117 0.135 0.000 1.008 49 I CA -0.426 60.893 61.300 0.033 0.000 1.104 49 I CB 1.340 39.317 38.000 -0.038 0.000 1.264 49 I HN 0.443 nan 8.210 nan 0.000 0.438 50 I N 6.607 127.309 120.570 0.219 0.000 2.471 50 I HA 0.146 4.316 4.170 0.001 0.000 0.286 50 I C 1.079 177.283 176.117 0.145 0.000 1.079 50 I CA 0.342 61.780 61.300 0.229 0.000 1.398 50 I CB 0.882 39.038 38.000 0.261 0.000 1.403 50 I HN 0.645 nan 8.210 nan 0.000 0.530 51 I N 3.695 124.337 120.570 0.119 0.000 2.512 51 I HA -0.018 4.153 4.170 0.001 0.000 0.247 51 I C 0.789 176.954 176.117 0.081 0.000 1.094 51 I CA 0.706 62.056 61.300 0.084 0.000 1.427 51 I CB 0.046 38.082 38.000 0.061 0.000 1.149 51 I HN 0.683 nan 8.210 nan 0.000 0.438 52 S N -0.246 115.502 115.700 0.079 0.000 2.564 52 S HA 0.777 5.248 4.470 0.001 0.000 0.274 52 S C -0.286 174.349 174.600 0.059 0.000 1.124 52 S CA -0.101 58.137 58.200 0.062 0.000 0.869 52 S CB 2.208 65.432 63.200 0.039 0.000 1.105 52 S HN 0.657 nan 8.310 nan 0.000 0.472 53 G N 1.284 110.101 108.800 0.028 0.000 2.631 53 G HA2 0.102 4.062 3.960 0.001 0.000 0.504 53 G HA3 0.102 4.062 3.960 0.001 0.000 0.504 53 G C -1.594 173.289 174.900 -0.028 0.000 1.306 53 G CA -0.830 44.267 45.100 -0.005 0.000 0.897 53 G HN 0.853 nan 8.290 nan 0.000 0.520 54 K N -1.058 119.295 120.400 -0.079 0.000 2.426 54 K HA 0.705 5.026 4.320 0.001 0.000 0.251 54 K C -0.991 175.518 176.600 -0.151 0.000 0.941 54 K CA -0.915 55.297 56.287 -0.126 0.000 0.808 54 K CB 3.007 35.361 32.500 -0.243 0.000 1.265 54 K HN 0.529 nan 8.250 nan 0.000 0.432 55 V N 2.664 122.453 119.914 -0.210 0.000 2.588 55 V HA 0.284 4.405 4.120 0.001 0.000 0.304 55 V C -0.684 175.224 176.094 -0.309 0.000 1.042 55 V CA -1.004 61.079 62.300 -0.363 0.000 0.877 55 V CB 1.747 33.119 31.823 -0.752 0.000 0.996 55 V HN 0.738 nan 8.190 nan 0.000 0.425 56 K N 4.807 125.046 120.400 -0.268 0.000 2.172 56 K HA 0.634 4.955 4.320 0.001 0.000 0.276 56 K C -1.029 175.433 176.600 -0.231 0.000 1.013 56 K CA -0.610 55.562 56.287 -0.192 0.000 0.913 56 K CB 1.582 34.001 32.500 -0.135 0.000 1.055 56 K HN 0.376 nan 8.250 nan 0.000 0.461 57 I N 3.012 123.485 120.570 -0.162 0.000 2.312 57 I HA 0.345 4.516 4.170 0.001 0.000 0.290 57 I C 0.313 176.392 176.117 -0.064 0.000 1.008 57 I CA -0.122 61.108 61.300 -0.116 0.000 1.226 57 I CB 0.584 38.550 38.000 -0.056 0.000 1.371 57 I HN 0.961 nan 8.210 nan 0.000 0.468 58 G N 6.961 115.726 108.800 -0.058 0.000 2.574 58 G HA2 0.750 4.711 3.960 0.001 0.000 0.299 58 G HA3 0.750 4.711 3.960 0.001 0.000 0.299 58 G C -0.759 174.133 174.900 -0.013 0.000 1.298 58 G CA -0.706 44.371 45.100 -0.038 0.000 0.952 58 G HN 0.423 nan 8.290 nan 0.000 0.477 59 R N -0.121 120.374 120.500 -0.009 0.000 2.795 59 R HA 0.577 4.917 4.340 0.001 0.000 0.275 59 R C -0.952 175.343 176.300 -0.008 0.000 0.981 59 R CA -0.986 55.114 56.100 0.000 0.000 0.917 59 R CB 3.122 33.426 30.300 0.007 0.000 1.202 59 R HN 0.565 nan 8.270 nan 0.000 0.469 60 R N 0.789 121.286 120.500 -0.005 0.000 2.480 60 R HA 0.506 4.847 4.340 0.001 0.000 0.306 60 R C -0.855 175.442 176.300 -0.006 0.000 0.958 60 R CA -0.346 55.748 56.100 -0.009 0.000 0.861 60 R CB 1.883 32.176 30.300 -0.012 0.000 1.171 60 R HN 0.797 nan 8.270 nan 0.000 0.445 61 A N 5.014 127.829 122.820 -0.008 0.000 2.366 61 A HA 0.319 4.640 4.320 0.001 0.000 0.249 61 A C -1.751 175.830 177.584 -0.006 0.000 1.084 61 A CA -1.291 50.742 52.037 -0.007 0.000 0.794 61 A CB 0.105 19.100 19.000 -0.008 0.000 1.034 61 A HN 0.690 nan 8.150 nan 0.000 0.491 62 P HA -0.156 nan 4.420 nan 0.000 0.218 62 P C 0.406 177.702 177.300 -0.006 0.000 1.146 62 P CA 1.694 64.791 63.100 -0.005 0.000 0.813 62 P CB -0.000 31.697 31.700 -0.004 0.000 0.778 63 D N -2.237 118.159 120.400 -0.008 0.000 2.349 63 D HA 0.100 4.740 4.640 0.001 0.000 0.224 63 D C 1.455 177.748 176.300 -0.010 0.000 1.029 63 D CA 0.641 54.636 54.000 -0.009 0.000 0.879 63 D CB -0.738 40.057 40.800 -0.009 0.000 0.906 63 D HN 0.238 nan 8.370 nan 0.000 0.528 64 G N 0.029 108.823 108.800 -0.011 0.000 2.232 64 G HA2 -0.295 3.666 3.960 0.001 0.000 0.226 64 G HA3 -0.295 3.666 3.960 0.001 0.000 0.226 64 G C 0.380 175.270 174.900 -0.015 0.000 0.996 64 G CA -0.231 44.861 45.100 -0.013 0.000 0.626 64 G HN 0.423 nan 8.290 nan 0.000 0.509 65 R N 1.476 121.967 120.500 -0.014 0.000 2.585 65 R HA 0.381 4.722 4.340 0.001 0.000 0.275 65 R C 0.096 176.387 176.300 -0.016 0.000 1.018 65 R CA 0.616 56.706 56.100 -0.015 0.000 1.072 65 R CB 0.295 30.587 30.300 -0.014 0.000 0.953 65 R HN 0.523 nan 8.270 nan 0.000 0.419 66 E N 1.980 122.169 120.200 -0.019 0.000 2.202 66 E HA 0.182 4.532 4.350 0.001 0.000 0.272 66 E C -0.539 176.050 176.600 -0.019 0.000 0.951 66 E CA -0.964 55.424 56.400 -0.020 0.000 0.813 66 E CB 1.531 31.216 29.700 -0.026 0.000 1.151 66 E HN 0.559 nan 8.360 nan 0.000 0.398 67 N N 2.295 120.985 118.700 -0.017 0.000 2.312 67 N HA 0.363 5.104 4.740 0.001 0.000 0.296 67 N C -1.288 174.211 175.510 -0.019 0.000 1.193 67 N CA -0.658 52.382 53.050 -0.017 0.000 0.773 67 N CB 1.214 39.694 38.487 -0.012 0.000 1.435 67 N HN 0.336 nan 8.380 nan 0.000 0.484 68 L N 1.661 122.872 121.223 -0.019 0.000 2.296 68 L HA 0.377 4.717 4.340 0.001 0.000 0.286 68 L C 1.430 178.293 176.870 -0.011 0.000 1.023 68 L CA -0.733 54.093 54.840 -0.022 0.000 0.812 68 L CB 1.790 43.832 42.059 -0.029 0.000 1.223 68 L HN 0.476 nan 8.230 nan 0.000 0.421 69 L N 1.235 122.454 121.223 -0.007 0.000 2.127 69 L HA 0.144 4.484 4.340 0.001 0.000 0.203 69 L C 0.923 177.799 176.870 0.010 0.000 1.080 69 L CA 0.914 55.758 54.840 0.006 0.000 0.768 69 L CB 0.013 42.081 42.059 0.015 0.000 0.924 69 L HN 0.676 nan 8.230 nan 0.000 0.444 70 T N -1.243 113.314 114.554 0.004 0.000 2.733 70 T HA 0.430 4.781 4.350 0.001 0.000 0.312 70 T C -1.893 172.814 174.700 0.011 0.000 1.590 70 T CA -0.558 61.553 62.100 0.018 0.000 1.005 70 T CB 1.428 70.313 68.868 0.027 0.000 1.528 70 T HN -0.189 nan 8.240 nan 0.000 0.496 71 I N 3.477 124.083 120.570 0.060 0.000 2.389 71 I HA 0.449 4.620 4.170 0.001 0.000 0.288 71 I C -0.111 176.105 176.117 0.166 0.000 0.999 71 I CA -0.814 60.538 61.300 0.088 0.000 1.129 71 I CB 1.560 39.661 38.000 0.169 0.000 1.288 71 I HN 0.625 nan 8.210 nan 0.000 0.444 72 M N 4.568 124.213 119.600 0.075 0.000 2.314 72 M HA 0.588 5.069 4.480 0.001 0.000 0.342 72 M C 0.554 177.000 176.300 0.244 0.000 1.171 72 M CA -0.248 55.131 55.300 0.132 0.000 1.098 72 M CB 1.505 34.105 32.600 -0.001 0.000 1.559 72 M HN 0.732 nan 8.290 nan 0.000 0.459 73 G N 1.938 110.961 108.800 0.372 0.000 3.135 73 G HA2 0.720 4.680 3.960 0.001 0.000 0.278 73 G HA3 0.720 4.680 3.960 0.001 0.000 0.278 73 G C -3.044 172.023 174.900 0.278 0.000 1.302 73 G CA -1.213 44.128 45.100 0.401 0.000 0.880 73 G HN 0.354 nan 8.290 nan 0.000 0.574 74 P HA 0.054 nan 4.420 nan 0.000 0.261 74 P C 0.638 178.026 177.300 0.146 0.000 1.173 74 P CA 1.846 65.048 63.100 0.171 0.000 0.760 74 P CB 1.068 32.856 31.700 0.147 0.000 0.783 75 S N 0.710 116.484 115.700 0.123 0.000 2.691 75 S HA -0.197 4.274 4.470 0.001 0.000 0.262 75 S C 0.188 174.850 174.600 0.102 0.000 1.284 75 S CA 0.824 59.080 58.200 0.094 0.000 1.372 75 S CB -2.499 60.743 63.200 0.071 0.000 1.693 75 S HN 0.442 nan 8.310 nan 0.000 0.647 76 D N 2.079 122.564 120.400 0.141 0.000 2.389 76 D HA 0.470 5.111 4.640 0.001 0.000 0.247 76 D C 0.284 176.706 176.300 0.203 0.000 1.128 76 D CA 0.190 54.286 54.000 0.160 0.000 0.884 76 D CB 0.818 41.727 40.800 0.183 0.000 1.194 76 D HN 0.662 nan 8.370 nan 0.000 0.441 77 M N 3.216 122.912 119.600 0.160 0.000 2.277 77 M HA 0.465 4.945 4.480 0.001 0.000 0.350 77 M C -1.291 175.155 176.300 0.243 0.000 1.180 77 M CA -0.463 54.909 55.300 0.121 0.000 1.103 77 M CB 0.512 33.137 32.600 0.043 0.000 1.577 77 M HN 0.401 nan 8.290 nan 0.000 0.459 78 F N 1.421 121.445 119.950 0.123 0.000 2.662 78 F HA 0.794 5.322 4.527 0.001 0.000 0.312 78 F C 0.284 176.231 175.800 0.244 0.000 1.113 78 F CA -0.355 57.735 58.000 0.150 0.000 0.951 78 F CB 0.947 40.031 39.000 0.139 0.000 1.344 78 F HN 0.773 nan 8.300 nan 0.000 0.462 79 G N 1.004 110.043 108.800 0.397 0.000 2.143 79 G HA2 -0.306 3.655 3.960 0.001 0.000 0.248 79 G HA3 -0.306 3.655 3.960 0.001 0.000 0.248 79 G C 0.753 175.554 174.900 -0.164 0.000 0.991 79 G CA 0.570 45.772 45.100 0.169 0.000 0.689 79 G HN 1.143 nan 8.290 nan 0.000 0.522 80 E N 0.553 120.618 120.200 -0.225 0.000 2.216 80 E HA 0.034 4.384 4.350 0.001 0.000 0.192 80 E C 2.474 178.652 176.600 -0.704 0.000 0.988 80 E CA 0.891 56.927 56.400 -0.606 0.000 0.834 80 E CB -0.540 28.718 29.700 -0.737 0.000 0.772 80 E HN 0.565 nan 8.360 nan 0.000 0.479 81 L N 1.830 122.857 121.223 -0.327 0.000 2.093 81 L HA -0.089 4.252 4.340 0.001 0.000 0.208 81 L C 2.739 179.529 176.870 -0.134 0.000 1.085 81 L CA 1.597 56.337 54.840 -0.167 0.000 0.755 81 L CB -0.592 41.446 42.059 -0.035 0.000 0.904 81 L HN 0.201 nan 8.230 nan 0.000 0.435 82 S N -0.799 114.796 115.700 -0.175 0.000 2.562 82 S HA -0.016 4.455 4.470 0.001 0.000 0.221 82 S C 1.699 176.214 174.600 -0.142 0.000 0.975 82 S CA 0.215 58.330 58.200 -0.141 0.000 0.918 82 S CB -0.134 62.960 63.200 -0.176 0.000 0.772 82 S HN 0.172 nan 8.310 nan 0.000 0.531 83 I N 1.065 121.504 120.570 -0.218 0.000 2.339 83 I HA 0.182 4.352 4.170 0.001 0.000 0.245 83 I C 1.692 177.826 176.117 0.029 0.000 1.096 83 I CA 0.292 61.499 61.300 -0.155 0.000 1.408 83 I CB -0.907 36.944 38.000 -0.248 0.000 1.092 83 I HN 0.215 nan 8.210 nan 0.000 0.423 84 F N 0.125 120.055 119.950 -0.033 0.000 2.234 84 F HA -0.043 4.485 4.527 0.001 0.000 0.299 84 F C 0.995 176.786 175.800 -0.016 0.000 1.087 84 F CA 0.482 58.471 58.000 -0.020 0.000 1.340 84 F CB -0.807 38.185 39.000 -0.012 0.000 1.031 84 F HN 0.073 nan 8.300 nan 0.000 0.500 85 D N 0.545 121.036 120.400 0.153 0.000 2.443 85 D HA 0.224 4.865 4.640 0.001 0.000 0.281 85 D C -2.808 173.508 176.300 0.027 0.000 1.210 85 D CA -2.518 51.531 54.000 0.081 0.000 0.875 85 D CB 0.627 41.474 40.800 0.078 0.000 1.125 85 D HN -0.197 nan 8.370 nan 0.000 0.503 86 P HA 0.277 nan 4.420 nan 0.000 0.257 86 P C 0.242 177.535 177.300 -0.012 0.000 1.162 86 P CA 0.507 63.603 63.100 -0.006 0.000 0.762 86 P CB 0.783 32.484 31.700 0.002 0.000 0.753 87 G N 3.710 112.492 108.800 -0.030 0.000 2.322 87 G HA2 0.396 4.357 3.960 0.001 0.000 0.295 87 G HA3 0.396 4.357 3.960 0.001 0.000 0.295 87 G C -3.430 171.442 174.900 -0.047 0.000 1.369 87 G CA -0.902 44.182 45.100 -0.028 0.000 0.821 87 G HN 0.260 nan 8.290 nan 0.000 0.536 88 P HA 0.282 nan 4.420 nan 0.000 0.272 88 P C -0.352 176.910 177.300 -0.063 0.000 1.223 88 P CA -0.376 62.698 63.100 -0.044 0.000 0.784 88 P CB 0.595 32.283 31.700 -0.019 0.000 0.923 89 R N 1.112 121.559 120.500 -0.089 0.000 2.623 89 R HA 0.063 4.404 4.340 0.001 0.000 0.271 89 R C 1.551 177.844 176.300 -0.011 0.000 1.043 89 R CA 0.450 56.485 56.100 -0.109 0.000 1.083 89 R CB -0.625 29.604 30.300 -0.118 0.000 0.974 89 R HN 0.576 nan 8.270 nan 0.000 0.436 90 T N -2.390 112.171 114.554 0.012 0.000 3.088 90 T HA 0.101 4.452 4.350 0.001 0.000 0.259 90 T C 0.384 175.123 174.700 0.064 0.000 1.122 90 T CA 0.172 62.294 62.100 0.035 0.000 1.095 90 T CB 0.302 69.191 68.868 0.035 0.000 0.930 90 T HN 0.367 nan 8.240 nan 0.000 0.508 91 S N 0.287 116.057 115.700 0.116 0.000 2.587 91 S HA 0.583 5.054 4.470 0.001 0.000 0.269 91 S C -0.792 173.929 174.600 0.201 0.000 1.154 91 S CA -0.863 57.410 58.200 0.122 0.000 0.824 91 S CB 1.954 65.222 63.200 0.113 0.000 1.118 91 S HN 0.633 nan 8.310 nan 0.000 0.462 92 S N 0.586 116.345 115.700 0.098 0.000 2.646 92 S HA 0.836 5.307 4.470 0.001 0.000 0.276 92 S C -0.347 174.165 174.600 -0.147 0.000 1.222 92 S CA -0.564 57.660 58.200 0.039 0.000 1.014 92 S CB 1.306 64.491 63.200 -0.025 0.000 0.991 92 S HN 1.183 nan 8.310 nan 0.000 0.533 93 A N 2.071 124.605 122.820 -0.477 0.000 2.332 93 A HA 0.687 5.008 4.320 0.001 0.000 0.300 93 A C -0.343 176.864 177.584 -0.628 0.000 1.153 93 A CA -0.691 50.921 52.037 -0.709 0.000 0.764 93 A CB 0.983 19.226 19.000 -1.263 0.000 1.174 93 A HN 0.811 nan 8.150 nan 0.000 0.467 94 T N 2.003 116.276 114.554 -0.467 0.000 2.881 94 T HA 0.539 4.890 4.350 0.001 0.000 0.290 94 T C 0.215 174.727 174.700 -0.312 0.000 1.000 94 T CA -0.238 61.648 62.100 -0.357 0.000 0.978 94 T CB 1.386 70.107 68.868 -0.245 0.000 0.997 94 T HN 0.906 nan 8.240 nan 0.000 0.443 95 T N 0.713 115.110 114.554 -0.261 0.000 2.888 95 T HA 0.316 4.667 4.350 0.001 0.000 0.301 95 T C 1.360 175.986 174.700 -0.122 0.000 1.001 95 T CA -0.606 61.388 62.100 -0.176 0.000 1.147 95 T CB -0.068 68.750 68.868 -0.084 0.000 0.931 95 T HN 0.683 nan 8.240 nan 0.000 0.541 96 I N -0.004 120.497 120.570 -0.116 0.000 4.057 96 I HA 0.274 4.445 4.170 0.001 0.000 0.334 96 I C 0.576 176.650 176.117 -0.071 0.000 1.308 96 I CA -0.560 60.687 61.300 -0.089 0.000 1.125 96 I CB -0.011 37.933 38.000 -0.093 0.000 1.034 96 I HN 0.781 nan 8.210 nan 0.000 0.401 97 T N -2.258 112.257 114.554 -0.065 0.000 2.716 97 T HA 0.410 4.761 4.350 0.001 0.000 0.286 97 T C -0.356 174.338 174.700 -0.010 0.000 1.052 97 T CA -0.743 61.331 62.100 -0.044 0.000 1.024 97 T CB 1.739 70.571 68.868 -0.060 0.000 1.349 97 T HN 0.148 nan 8.240 nan 0.000 0.525 98 E N 0.074 120.276 120.200 0.002 0.000 2.413 98 E HA 0.437 4.787 4.350 0.001 0.000 0.263 98 E C -0.911 175.714 176.600 0.042 0.000 1.015 98 E CA -0.201 56.215 56.400 0.028 0.000 0.916 98 E CB 1.036 30.743 29.700 0.012 0.000 0.947 98 E HN 0.367 nan 8.360 nan 0.000 0.440 99 V N 4.223 124.190 119.914 0.089 0.000 2.686 99 V HA 0.285 4.406 4.120 0.001 0.000 0.306 99 V C -0.190 175.961 176.094 0.095 0.000 1.065 99 V CA -0.749 61.627 62.300 0.127 0.000 0.894 99 V CB 1.998 33.960 31.823 0.232 0.000 1.004 99 V HN 0.563 nan 8.190 nan 0.000 0.424 100 R N 2.585 123.126 120.500 0.068 0.000 2.407 100 R HA 0.876 5.217 4.340 0.001 0.000 0.303 100 R C -0.452 175.902 176.300 0.090 0.000 0.981 100 R CA -0.260 55.856 56.100 0.026 0.000 0.905 100 R CB 2.058 32.368 30.300 0.016 0.000 1.099 100 R HN 0.853 nan 8.270 nan 0.000 0.459 101 A N 2.007 124.873 122.820 0.076 0.000 2.594 101 A HA 0.650 4.971 4.320 0.001 0.000 0.291 101 A C -0.928 176.707 177.584 0.084 0.000 1.105 101 A CA -0.713 51.417 52.037 0.155 0.000 0.694 101 A CB 1.628 20.844 19.000 0.360 0.000 1.291 101 A HN 0.427 nan 8.150 nan 0.000 0.410 102 V N -0.564 119.391 119.914 0.068 0.000 2.628 102 V HA 0.927 5.048 4.120 0.001 0.000 0.306 102 V C -0.021 176.030 176.094 -0.071 0.000 1.045 102 V CA -0.084 62.215 62.300 -0.001 0.000 0.905 102 V CB 1.025 32.836 31.823 -0.021 0.000 0.997 102 V HN 1.546 nan 8.190 nan 0.000 0.436 103 S N 4.318 119.928 115.700 -0.151 0.000 2.632 103 S HA 0.960 5.431 4.470 0.001 0.000 0.289 103 S C -0.666 173.769 174.600 -0.276 0.000 1.115 103 S CA -0.744 57.228 58.200 -0.379 0.000 0.889 103 S CB 2.130 64.970 63.200 -0.600 0.000 1.116 103 S HN 1.748 nan 8.310 nan 0.000 0.486 104 M N 0.046 119.451 119.600 -0.325 0.000 2.534 104 M HA 0.604 5.085 4.480 0.001 0.000 0.280 104 M C -2.023 174.166 176.300 -0.185 0.000 1.217 104 M CA -0.752 54.433 55.300 -0.192 0.000 0.893 104 M CB 1.728 34.216 32.600 -0.186 0.000 1.730 104 M HN 0.655 nan 8.290 nan 0.000 0.483 105 D N 1.205 121.549 120.400 -0.093 0.000 2.478 105 D HA 0.326 4.967 4.640 0.001 0.000 0.269 105 D C 0.653 176.928 176.300 -0.042 0.000 1.232 105 D CA -0.487 53.468 54.000 -0.074 0.000 1.059 105 D CB 0.798 41.575 40.800 -0.038 0.000 1.104 105 D HN 0.847 nan 8.370 nan 0.000 0.566 106 R N -0.572 119.912 120.500 -0.026 0.000 2.075 106 R HA -0.166 4.175 4.340 0.001 0.000 0.232 106 R C 1.440 177.764 176.300 0.041 0.000 1.126 106 R CA 1.668 57.773 56.100 0.009 0.000 0.963 106 R CB -0.428 29.877 30.300 0.008 0.000 0.858 106 R HN 0.610 nan 8.270 nan 0.000 0.435 107 D N -0.301 120.120 120.400 0.034 0.000 2.133 107 D HA -0.191 4.450 4.640 0.001 0.000 0.195 107 D C 1.633 177.985 176.300 0.087 0.000 0.997 107 D CA 1.861 55.891 54.000 0.050 0.000 0.840 107 D CB -0.005 40.817 40.800 0.036 0.000 0.947 107 D HN 0.401 nan 8.370 nan 0.000 0.452 108 A N -0.326 122.556 122.820 0.103 0.000 1.898 108 A HA -0.011 4.310 4.320 0.001 0.000 0.214 108 A C 2.154 179.920 177.584 0.302 0.000 1.183 108 A CA 1.040 53.204 52.037 0.211 0.000 0.622 108 A CB -0.876 18.246 19.000 0.203 0.000 0.824 108 A HN 0.367 nan 8.150 nan 0.000 0.444 109 L N -0.009 121.298 121.223 0.141 0.000 2.012 109 L HA -0.186 4.154 4.340 0.001 0.000 0.210 109 L C 2.502 179.482 176.870 0.184 0.000 1.073 109 L CA 1.996 56.913 54.840 0.129 0.000 0.748 109 L CB -0.391 41.719 42.059 0.085 0.000 0.891 109 L HN 0.330 nan 8.230 nan 0.000 0.431 110 R N -1.157 119.426 120.500 0.137 0.000 2.096 110 R HA -0.162 4.179 4.340 0.001 0.000 0.235 110 R C 2.555 178.923 176.300 0.114 0.000 1.127 110 R CA 1.390 57.554 56.100 0.107 0.000 0.968 110 R CB -0.616 29.727 30.300 0.072 0.000 0.861 110 R HN 0.491 nan 8.270 nan 0.000 0.440 111 S N -0.054 115.727 115.700 0.135 0.000 2.356 111 S HA -0.173 4.298 4.470 0.001 0.000 0.223 111 S C 1.533 176.198 174.600 0.109 0.000 1.032 111 S CA 1.095 59.351 58.200 0.094 0.000 1.005 111 S CB -0.218 63.024 63.200 0.069 0.000 0.867 111 S HN 0.423 nan 8.310 nan 0.000 0.449 112 W N 1.166 122.471 121.300 0.007 0.000 2.342 112 W HA 0.058 4.718 4.660 0.001 0.000 0.297 112 W C 2.013 178.536 176.519 0.006 0.000 1.213 112 W CA 0.367 57.717 57.345 0.008 0.000 1.251 112 W CB -0.249 29.220 29.460 0.016 0.000 1.136 112 W HN 0.314 nan 8.180 nan 0.000 0.526 113 I N -0.539 120.162 120.570 0.218 0.000 3.228 113 I HA 0.137 4.308 4.170 0.001 0.000 0.279 113 I C 1.281 177.436 176.117 0.063 0.000 1.221 113 I CA 0.191 61.563 61.300 0.120 0.000 1.458 113 I CB -1.731 36.321 38.000 0.088 0.000 1.105 113 I HN -0.233 nan 8.210 nan 0.000 0.445 114 A N 1.440 124.294 122.820 0.057 0.000 2.548 114 A HA 0.015 4.336 4.320 0.001 0.000 0.247 114 A C 0.826 178.419 177.584 0.015 0.000 1.067 114 A CA 0.338 52.392 52.037 0.027 0.000 0.757 114 A CB -0.224 18.789 19.000 0.022 0.000 0.996 114 A HN 0.508 nan 8.150 nan 0.000 0.504 115 D N 0.027 120.432 120.400 0.007 0.000 3.059 115 D HA -0.160 4.481 4.640 0.001 0.000 0.213 115 D C 0.128 176.430 176.300 0.005 0.000 1.144 115 D CA 1.885 55.887 54.000 0.002 0.000 0.975 115 D CB -0.663 40.135 40.800 -0.003 0.000 1.125 115 D HN 0.798 nan 8.370 nan 0.000 0.412 116 R N -0.344 120.165 120.500 0.013 0.000 2.724 116 R HA 0.218 4.559 4.340 0.001 0.000 0.284 116 R C -1.816 174.494 176.300 0.018 0.000 1.481 116 R CA -1.405 54.707 56.100 0.020 0.000 1.652 116 R CB 1.103 31.426 30.300 0.037 0.000 1.175 116 R HN -0.012 nan 8.270 nan 0.000 0.613 117 P HA -0.227 nan 4.420 nan 0.000 0.217 117 P C 1.464 178.765 177.300 0.002 0.000 1.148 117 P CA 1.636 64.734 63.100 -0.002 0.000 0.828 117 P CB 0.387 32.084 31.700 -0.005 0.000 0.783 118 E N -0.212 119.995 120.200 0.011 0.000 2.110 118 E HA -0.179 4.172 4.350 0.001 0.000 0.193 118 E C 1.814 178.429 176.600 0.024 0.000 0.988 118 E CA 1.375 57.784 56.400 0.016 0.000 0.804 118 E CB -1.352 28.360 29.700 0.020 0.000 0.745 118 E HN 0.094 nan 8.360 nan 0.000 0.458 119 I N 2.173 122.765 120.570 0.037 0.000 2.233 119 I HA -0.167 4.004 4.170 0.001 0.000 0.243 119 I C 2.854 178.985 176.117 0.024 0.000 1.093 119 I CA 1.880 63.212 61.300 0.054 0.000 1.380 119 I CB -1.236 36.824 38.000 0.100 0.000 1.067 119 I HN 0.438 nan 8.210 nan 0.000 0.413 120 S N 0.663 116.362 115.700 -0.002 0.000 2.399 120 S HA -0.196 4.275 4.470 0.001 0.000 0.231 120 S C 1.774 176.341 174.600 -0.055 0.000 1.022 120 S CA 1.129 59.295 58.200 -0.056 0.000 0.983 120 S CB -0.729 62.424 63.200 -0.078 0.000 0.803 120 S HN 0.519 nan 8.310 nan 0.000 0.480 121 E N 1.005 121.190 120.200 -0.026 0.000 2.153 121 E HA -0.126 4.224 4.350 0.001 0.000 0.194 121 E C 2.512 179.107 176.600 -0.008 0.000 0.988 121 E CA 1.333 57.722 56.400 -0.019 0.000 0.811 121 E CB -0.227 29.469 29.700 -0.007 0.000 0.746 121 E HN 0.602 nan 8.360 nan 0.000 0.466 122 Q N 0.178 119.981 119.800 0.004 0.000 2.046 122 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 122 Q C 2.421 178.436 176.000 0.025 0.000 0.975 122 Q CA 0.901 56.716 55.803 0.019 0.000 0.836 122 Q CB -0.418 28.339 28.738 0.031 0.000 0.896 122 Q HN 0.433 nan 8.270 nan 0.000 0.428 123 L N -0.096 121.137 121.223 0.016 0.000 2.083 123 L HA -0.127 4.214 4.340 0.001 0.000 0.209 123 L C 2.458 179.335 176.870 0.011 0.000 1.083 123 L CA 1.186 56.049 54.840 0.039 0.000 0.752 123 L CB -0.556 41.494 42.059 -0.015 0.000 0.899 123 L HN 0.266 nan 8.230 nan 0.000 0.433 124 L N -0.448 120.748 121.223 -0.044 0.000 2.046 124 L HA -0.217 4.124 4.340 0.001 0.000 0.208 124 L C 2.868 179.742 176.870 0.005 0.000 1.077 124 L CA 1.184 56.003 54.840 -0.035 0.000 0.747 124 L CB -0.465 41.564 42.059 -0.051 0.000 0.896 124 L HN 0.254 nan 8.230 nan 0.000 0.432 125 R N -0.063 120.443 120.500 0.010 0.000 2.083 125 R HA -0.166 4.175 4.340 0.001 0.000 0.237 125 R C 2.199 178.518 176.300 0.032 0.000 1.137 125 R CA 1.798 57.909 56.100 0.018 0.000 0.951 125 R CB -0.284 30.025 30.300 0.016 0.000 0.851 125 R HN 0.128 nan 8.270 nan 0.000 0.434 126 V N 1.284 121.227 119.914 0.048 0.000 2.343 126 V HA -0.237 3.884 4.120 0.001 0.000 0.247 126 V C 2.385 178.523 176.094 0.074 0.000 1.051 126 V CA 1.677 64.015 62.300 0.062 0.000 1.036 126 V CB -0.367 31.506 31.823 0.083 0.000 0.654 126 V HN 0.362 nan 8.190 nan 0.000 0.451 127 L N -0.188 121.090 121.223 0.091 0.000 2.083 127 L HA -0.150 4.191 4.340 0.001 0.000 0.209 127 L C 2.710 179.618 176.870 0.063 0.000 1.083 127 L CA 1.478 56.377 54.840 0.099 0.000 0.752 127 L CB -0.715 41.418 42.059 0.123 0.000 0.899 127 L HN 0.375 nan 8.230 nan 0.000 0.433 128 A N 0.165 123.012 122.820 0.044 0.000 1.877 128 A HA -0.221 4.099 4.320 0.001 0.000 0.216 128 A C 2.348 179.950 177.584 0.030 0.000 1.186 128 A CA 1.530 53.585 52.037 0.031 0.000 0.620 128 A CB -0.476 18.536 19.000 0.020 0.000 0.822 128 A HN 0.315 nan 8.150 nan 0.000 0.443 129 R N -0.798 119.720 120.500 0.030 0.000 2.081 129 R HA -0.095 4.246 4.340 0.001 0.000 0.235 129 R C 2.447 178.765 176.300 0.030 0.000 1.131 129 R CA 1.602 57.717 56.100 0.025 0.000 0.960 129 R CB -0.279 30.034 30.300 0.022 0.000 0.856 129 R HN 0.490 nan 8.270 nan 0.000 0.436 130 R N 0.135 120.659 120.500 0.041 0.000 2.115 130 R HA -0.094 4.247 4.340 0.001 0.000 0.230 130 R C 2.183 178.507 176.300 0.041 0.000 1.111 130 R CA 0.805 56.931 56.100 0.044 0.000 0.976 130 R CB -0.315 30.021 30.300 0.060 0.000 0.870 130 R HN 0.095 nan 8.270 nan 0.000 0.445 131 L N 1.226 122.475 121.223 0.042 0.000 2.046 131 L HA -0.140 4.201 4.340 0.001 0.000 0.208 131 L C 2.188 179.077 176.870 0.031 0.000 1.077 131 L CA 1.694 56.556 54.840 0.037 0.000 0.747 131 L CB -0.291 41.790 42.059 0.036 0.000 0.896 131 L HN 0.015 nan 8.230 nan 0.000 0.432 132 R N -0.766 119.750 120.500 0.028 0.000 2.070 132 R HA -0.195 4.146 4.340 0.001 0.000 0.233 132 R C 2.423 178.738 176.300 0.025 0.000 1.137 132 R CA 1.867 57.981 56.100 0.024 0.000 0.945 132 R CB -0.554 29.757 30.300 0.018 0.000 0.845 132 R HN 0.437 nan 8.270 nan 0.000 0.430 133 R N 0.668 121.182 120.500 0.023 0.000 2.083 133 R HA -0.135 4.205 4.340 0.001 0.000 0.237 133 R C 2.252 178.569 176.300 0.027 0.000 1.137 133 R CA 2.305 58.418 56.100 0.022 0.000 0.951 133 R CB -1.965 28.346 30.300 0.019 0.000 0.851 133 R HN 0.345 nan 8.270 nan 0.000 0.434 134 T N 0.899 115.470 114.554 0.030 0.000 2.788 134 T HA -0.140 4.210 4.350 0.001 0.000 0.268 134 T C 1.729 176.449 174.700 0.033 0.000 1.044 134 T CA 1.209 63.327 62.100 0.030 0.000 1.139 134 T CB -0.327 68.560 68.868 0.032 0.000 0.867 134 T HN 0.529 nan 8.240 nan 0.000 0.454 135 N N 1.778 120.499 118.700 0.035 0.000 2.104 135 N HA -0.076 4.664 4.740 0.001 0.000 0.190 135 N C 1.778 177.318 175.510 0.050 0.000 1.024 135 N CA 1.018 54.093 53.050 0.040 0.000 0.853 135 N CB -0.498 38.011 38.487 0.037 0.000 1.008 135 N HN 0.337 nan 8.380 nan 0.000 0.424 136 N N 1.057 119.783 118.700 0.044 0.000 2.171 136 N HA -0.042 4.698 4.740 0.001 0.000 0.184 136 N C 1.190 176.733 175.510 0.054 0.000 1.021 136 N CA 0.630 53.709 53.050 0.050 0.000 0.854 136 N CB -0.491 38.017 38.487 0.035 0.000 0.994 136 N HN 0.298 nan 8.380 nan 0.000 0.426 137 N N 1.506 120.230 118.700 0.041 0.000 2.084 137 N HA -0.124 4.617 4.740 0.001 0.000 0.190 137 N C 1.896 177.427 175.510 0.035 0.000 1.030 137 N CA 0.423 53.494 53.050 0.035 0.000 0.849 137 N CB -0.655 37.847 38.487 0.026 0.000 1.012 137 N HN 0.255 nan 8.380 nan 0.000 0.423 138 L N 0.553 121.796 121.223 0.034 0.000 2.083 138 L HA -0.130 4.211 4.340 0.001 0.000 0.209 138 L C 2.116 179.010 176.870 0.040 0.000 1.083 138 L CA 1.321 56.176 54.840 0.025 0.000 0.752 138 L CB -0.303 41.771 42.059 0.026 0.000 0.899 138 L HN 0.134 nan 8.230 nan 0.000 0.433 139 A N -0.352 122.526 122.820 0.097 0.000 1.877 139 A HA -0.248 4.073 4.320 0.001 0.000 0.216 139 A C 1.892 179.606 177.584 0.217 0.000 1.186 139 A CA 1.918 54.083 52.037 0.214 0.000 0.620 139 A CB -0.705 18.430 19.000 0.224 0.000 0.822 139 A HN 0.499 nan 8.150 nan 0.000 0.443 140 D N 0.035 120.514 120.400 0.132 0.000 2.149 140 D HA -0.118 4.523 4.640 0.001 0.000 0.198 140 D C 1.814 178.145 176.300 0.051 0.000 0.990 140 D CA 0.972 55.036 54.000 0.106 0.000 0.839 140 D CB -0.307 40.534 40.800 0.069 0.000 0.948 140 D HN 0.452 nan 8.370 nan 0.000 0.460 141 L N 0.285 121.511 121.223 0.006 0.000 2.362 141 L HA -0.049 4.292 4.340 0.001 0.000 0.219 141 L C 2.209 179.015 176.870 -0.106 0.000 1.134 141 L CA 0.407 55.225 54.840 -0.035 0.000 0.807 141 L CB -0.050 41.989 42.059 -0.034 0.000 0.927 141 L HN 0.044 nan 8.230 nan 0.000 0.447 142 I N -2.170 118.275 120.570 -0.208 0.000 2.556 142 I HA -0.118 4.053 4.170 0.001 0.000 0.251 142 I C 1.610 177.477 176.117 -0.417 0.000 1.105 142 I CA 0.982 62.002 61.300 -0.468 0.000 1.436 142 I CB -0.064 37.377 38.000 -0.932 0.000 1.139 142 I HN 0.040 nan 8.210 nan 0.000 0.438 143 F N 0.561 120.518 119.950 0.011 0.000 2.717 143 F HA 0.171 4.699 4.527 0.001 0.000 0.295 143 F C 0.932 176.742 175.800 0.016 0.000 1.117 143 F CA 0.152 58.159 58.000 0.012 0.000 1.361 143 F CB -0.163 38.843 39.000 0.011 0.000 1.112 143 F HN -0.172 nan 8.300 nan 0.000 0.594 144 T N 1.359 116.009 114.554 0.159 0.000 2.859 144 T HA 0.303 4.654 4.350 0.001 0.000 0.281 144 T C -0.413 174.332 174.700 0.075 0.000 1.005 144 T CA -0.825 61.342 62.100 0.112 0.000 1.025 144 T CB 1.473 70.399 68.868 0.098 0.000 0.977 144 T HN 0.013 nan 8.240 nan 0.000 0.458 145 D N 1.520 121.965 120.400 0.075 0.000 2.377 145 D HA 0.109 4.750 4.640 0.001 0.000 0.245 145 D C 1.225 177.562 176.300 0.061 0.000 1.196 145 D CA -0.696 53.340 54.000 0.060 0.000 0.962 145 D CB 0.419 41.257 40.800 0.063 0.000 1.127 145 D HN 0.175 nan 8.370 nan 0.000 0.471 146 V N 0.533 120.473 119.914 0.044 0.000 2.323 146 V HA -0.074 4.046 4.120 0.001 0.000 0.244 146 V C -0.849 175.281 176.094 0.059 0.000 1.041 146 V CA 1.477 63.799 62.300 0.037 0.000 1.025 146 V CB -1.623 30.205 31.823 0.008 0.000 0.656 146 V HN 0.575 nan 8.190 nan 0.000 0.451 147 P HA -0.085 nan 4.420 nan 0.000 0.220 147 P C 1.666 179.134 177.300 0.281 0.000 1.148 147 P CA 1.706 64.883 63.100 0.129 0.000 0.803 147 P CB -0.275 31.481 31.700 0.093 0.000 0.782 148 G N -0.129 108.782 108.800 0.185 0.000 2.403 148 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 148 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 148 G C 1.681 176.658 174.900 0.129 0.000 1.154 148 G CA 0.342 45.536 45.100 0.158 0.000 0.784 148 G HN 0.216 nan 8.290 nan 0.000 0.538 149 R N -0.397 120.167 120.500 0.107 0.000 2.153 149 R HA 0.123 4.464 4.340 0.001 0.000 0.218 149 R C 2.603 178.961 176.300 0.097 0.000 1.072 149 R CA 0.466 56.616 56.100 0.083 0.000 0.990 149 R CB -0.191 30.143 30.300 0.056 0.000 0.889 149 R HN 0.268 nan 8.270 nan 0.000 0.452 150 V N 0.774 120.768 119.914 0.134 0.000 2.295 150 V HA -0.231 3.890 4.120 0.001 0.000 0.246 150 V C 2.349 178.587 176.094 0.239 0.000 1.049 150 V CA 2.066 64.468 62.300 0.170 0.000 1.024 150 V CB -0.674 31.254 31.823 0.176 0.000 0.648 150 V HN 0.396 nan 8.190 nan 0.000 0.447 151 A N -0.651 122.352 122.820 0.305 0.000 1.902 151 A HA -0.232 4.089 4.320 0.001 0.000 0.217 151 A C 2.345 179.959 177.584 0.051 0.000 1.181 151 A CA 1.981 54.099 52.037 0.135 0.000 0.623 151 A CB -0.469 18.528 19.000 -0.004 0.000 0.818 151 A HN 0.480 nan 8.150 nan 0.000 0.443 152 K N -1.114 119.322 120.400 0.060 0.000 2.032 152 K HA -0.238 4.083 4.320 0.001 0.000 0.209 152 K C 2.422 179.043 176.600 0.035 0.000 1.048 152 K CA 1.877 58.184 56.287 0.033 0.000 0.927 152 K CB -0.116 32.407 32.500 0.039 0.000 0.712 152 K HN 0.489 nan 8.250 nan 0.000 0.441 153 Q N 1.066 120.897 119.800 0.051 0.000 2.046 153 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 153 Q C 1.937 177.965 176.000 0.046 0.000 0.975 153 Q CA 1.363 57.191 55.803 0.041 0.000 0.836 153 Q CB -0.218 28.541 28.738 0.035 0.000 0.896 153 Q HN 0.285 nan 8.270 nan 0.000 0.428 154 L N -0.319 120.942 121.223 0.064 0.000 2.013 154 L HA -0.251 4.090 4.340 0.001 0.000 0.212 154 L C 2.349 179.254 176.870 0.058 0.000 1.073 154 L CA 1.355 56.239 54.840 0.074 0.000 0.753 154 L CB -0.555 41.565 42.059 0.102 0.000 0.890 154 L HN 0.300 nan 8.230 nan 0.000 0.432 155 L N -1.143 120.096 121.223 0.027 0.000 2.141 155 L HA -0.202 4.139 4.340 0.001 0.000 0.209 155 L C 2.645 179.517 176.870 0.004 0.000 1.094 155 L CA 0.971 55.814 54.840 0.004 0.000 0.763 155 L CB -0.360 41.684 42.059 -0.025 0.000 0.908 155 L HN 0.326 nan 8.230 nan 0.000 0.437 156 Q N -0.142 119.663 119.800 0.009 0.000 2.079 156 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 156 Q C 2.367 178.361 176.000 -0.010 0.000 0.974 156 Q CA 1.356 57.155 55.803 -0.007 0.000 0.840 156 Q CB -0.099 28.639 28.738 -0.001 0.000 0.898 156 Q HN 0.487 nan 8.270 nan 0.000 0.430 157 L N -0.011 121.243 121.223 0.053 0.000 2.046 157 L HA -0.202 4.139 4.340 0.001 0.000 0.208 157 L C 2.525 179.476 176.870 0.136 0.000 1.077 157 L CA 0.982 55.911 54.840 0.149 0.000 0.747 157 L CB -0.676 41.522 42.059 0.231 0.000 0.896 157 L HN 0.234 nan 8.230 nan 0.000 0.432 158 A N -0.318 122.562 122.820 0.100 0.000 1.883 158 A HA -0.302 4.019 4.320 0.001 0.000 0.217 158 A C 2.214 179.809 177.584 0.019 0.000 1.186 158 A CA 1.927 54.009 52.037 0.075 0.000 0.624 158 A CB -0.618 18.413 19.000 0.052 0.000 0.822 158 A HN 0.461 nan 8.150 nan 0.000 0.444 159 Q N -0.826 118.961 119.800 -0.021 0.000 2.045 159 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 159 Q C 2.307 178.247 176.000 -0.100 0.000 0.991 159 Q CA 2.408 58.180 55.803 -0.052 0.000 0.851 159 Q CB -0.216 28.485 28.738 -0.060 0.000 0.911 159 Q HN 0.876 nan 8.270 nan 0.000 0.418 160 R N -1.531 118.845 120.500 -0.207 0.000 2.210 160 R HA 0.036 4.377 4.340 0.001 0.000 0.203 160 R C 0.808 176.853 176.300 -0.425 0.000 1.010 160 R CA 1.005 56.864 56.100 -0.402 0.000 1.008 160 R CB 0.184 30.097 30.300 -0.644 0.000 0.923 160 R HN 0.124 nan 8.270 nan 0.000 0.469 161 F N 0.653 120.621 119.950 0.029 0.000 2.767 161 F HA 0.448 4.975 4.527 0.001 0.000 0.323 161 F C 1.147 176.963 175.800 0.026 0.000 1.091 161 F CA -0.644 57.373 58.000 0.030 0.000 1.192 161 F CB 0.271 39.295 39.000 0.039 0.000 1.056 161 F HN 0.084 nan 8.300 nan 0.000 0.571 162 G N 0.848 109.747 108.800 0.166 0.000 2.527 162 G HA2 0.446 4.406 3.960 0.001 0.000 0.248 162 G HA3 0.446 4.406 3.960 0.001 0.000 0.248 162 G C -0.222 174.726 174.900 0.080 0.000 1.231 162 G CA 0.030 45.197 45.100 0.112 0.000 0.838 162 G HN 0.121 nan 8.290 nan 0.000 0.570 163 T N -0.449 114.143 114.554 0.063 0.000 2.900 163 T HA 0.496 4.847 4.350 0.001 0.000 0.295 163 T C -0.486 174.234 174.700 0.033 0.000 1.044 163 T CA -0.949 61.178 62.100 0.045 0.000 0.995 163 T CB 2.183 71.076 68.868 0.042 0.000 1.072 163 T HN 0.418 nan 8.240 nan 0.000 0.473 164 Q N 1.024 120.839 119.800 0.025 0.000 2.340 164 Q HA 0.317 4.658 4.340 0.001 0.000 0.249 164 Q C -0.452 175.559 176.000 0.018 0.000 0.957 164 Q CA 0.183 55.998 55.803 0.019 0.000 0.882 164 Q CB 1.272 30.018 28.738 0.014 0.000 1.235 164 Q HN 0.879 nan 8.270 nan 0.000 0.439 165 E N 0.738 120.948 120.200 0.017 0.000 2.646 165 E HA 0.348 4.699 4.350 0.001 0.000 0.336 165 E C -0.067 176.542 176.600 0.015 0.000 1.027 165 E CA 0.221 56.630 56.400 0.016 0.000 0.765 165 E CB 0.129 29.840 29.700 0.018 0.000 1.545 165 E HN 0.861 nan 8.360 nan 0.000 0.382 166 G N 2.376 111.183 108.800 0.012 0.000 2.574 166 G HA2 -0.350 3.610 3.960 0.001 0.000 0.286 166 G HA3 -0.350 3.610 3.960 0.001 0.000 0.286 166 G C 0.607 175.513 174.900 0.010 0.000 1.212 166 G CA -0.161 44.946 45.100 0.011 0.000 0.979 166 G HN 0.778 nan 8.290 nan 0.000 0.557 167 G N 0.393 109.198 108.800 0.009 0.000 3.782 167 G HA2 0.729 4.690 3.960 0.001 0.000 0.288 167 G HA3 0.729 4.690 3.960 0.001 0.000 0.288 167 G C 0.151 175.056 174.900 0.009 0.000 1.300 167 G CA 1.402 46.506 45.100 0.007 0.000 1.261 167 G HN 1.878 nan 8.290 nan 0.000 0.591 168 A N -0.086 122.743 122.820 0.014 0.000 2.515 168 A HA 0.733 5.054 4.320 0.001 0.000 0.296 168 A C -1.566 176.031 177.584 0.021 0.000 1.094 168 A CA -0.680 51.368 52.037 0.019 0.000 0.718 168 A CB 1.931 20.947 19.000 0.027 0.000 1.307 168 A HN 0.306 nan 8.150 nan 0.000 0.408 169 L N 1.258 122.496 121.223 0.026 0.000 2.264 169 L HA 0.649 4.990 4.340 0.001 0.000 0.289 169 L C 0.190 177.086 176.870 0.043 0.000 1.044 169 L CA -0.377 54.482 54.840 0.032 0.000 0.807 169 L CB 0.961 43.036 42.059 0.028 0.000 1.192 169 L HN 0.748 nan 8.230 nan 0.000 0.425 170 R N 4.053 124.578 120.500 0.042 0.000 2.265 170 R HA 0.566 4.907 4.340 0.001 0.000 0.314 170 R C -1.549 174.786 176.300 0.058 0.000 1.053 170 R CA -0.287 55.838 56.100 0.042 0.000 0.931 170 R CB 0.741 31.057 30.300 0.027 0.000 1.024 170 R HN 0.399 nan 8.270 nan 0.000 0.457 171 V N 5.023 124.977 119.914 0.067 0.000 2.327 171 V HA 0.265 4.386 4.120 0.001 0.000 0.272 171 V C -0.504 175.613 176.094 0.037 0.000 1.019 171 V CA -0.720 61.644 62.300 0.108 0.000 0.814 171 V CB 1.370 33.292 31.823 0.165 0.000 1.040 171 V HN 0.857 nan 8.190 nan 0.000 0.440 172 T N 3.501 118.043 114.554 -0.020 0.000 2.782 172 T HA 0.213 4.564 4.350 0.001 0.000 0.298 172 T C 0.997 175.592 174.700 -0.175 0.000 0.944 172 T CA -0.037 61.967 62.100 -0.160 0.000 1.001 172 T CB 0.071 68.863 68.868 -0.127 0.000 0.932 172 T HN 0.917 nan 8.240 nan 0.000 0.524 173 H N 0.471 119.503 119.070 -0.063 0.000 2.595 173 H HA 0.252 4.809 4.556 0.001 0.000 0.265 173 H C 0.539 175.777 175.328 -0.151 0.000 0.953 173 H CA -0.267 55.718 56.048 -0.105 0.000 1.197 173 H CB 0.031 29.795 29.762 0.003 0.000 1.438 173 H HN 0.522 nan 8.280 nan 0.000 0.531 174 D N 0.178 120.490 120.400 -0.146 0.000 2.911 174 D HA -0.166 4.475 4.640 0.001 0.000 0.227 174 D C -0.721 175.614 176.300 0.058 0.000 1.164 174 D CA 0.803 54.762 54.000 -0.068 0.000 0.782 174 D CB -1.335 39.391 40.800 -0.123 0.000 1.094 174 D HN 0.427 nan 8.370 nan 0.000 0.425 175 L N 0.434 121.826 121.223 0.280 0.000 2.334 175 L HA 0.357 4.698 4.340 0.001 0.000 0.276 175 L C 1.488 178.436 176.870 0.131 0.000 1.014 175 L CA -0.709 54.220 54.840 0.149 0.000 0.815 175 L CB 1.817 43.916 42.059 0.067 0.000 1.268 175 L HN -0.054 nan 8.230 nan 0.000 0.428 176 T N -1.661 112.922 114.554 0.048 0.000 2.667 176 T HA 0.078 4.429 4.350 0.001 0.000 0.305 176 T C 0.876 175.589 174.700 0.021 0.000 1.022 176 T CA -0.321 61.800 62.100 0.034 0.000 0.995 176 T CB 0.588 69.459 68.868 0.006 0.000 1.026 176 T HN 0.673 nan 8.240 nan 0.000 0.527 177 Q N -0.135 119.673 119.800 0.013 0.000 2.084 177 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 177 Q C 2.243 178.233 176.000 -0.017 0.000 0.978 177 Q CA 1.601 57.402 55.803 -0.003 0.000 0.844 177 Q CB -0.278 28.459 28.738 -0.002 0.000 0.898 177 Q HN 0.814 nan 8.270 nan 0.000 0.426 178 E N 1.602 121.793 120.200 -0.016 0.000 2.077 178 E HA -0.186 4.165 4.350 0.001 0.000 0.193 178 E C 1.599 178.183 176.600 -0.026 0.000 0.989 178 E CA 1.478 57.866 56.400 -0.021 0.000 0.800 178 E CB 0.050 29.738 29.700 -0.020 0.000 0.746 178 E HN 0.374 nan 8.360 nan 0.000 0.452 179 E N -0.116 120.068 120.200 -0.027 0.000 2.077 179 E HA -0.158 4.193 4.350 0.001 0.000 0.193 179 E C 2.259 178.833 176.600 -0.044 0.000 0.989 179 E CA 1.332 57.712 56.400 -0.034 0.000 0.800 179 E CB -0.232 29.450 29.700 -0.031 0.000 0.746 179 E HN 0.341 nan 8.360 nan 0.000 0.452 180 I N 1.252 121.785 120.570 -0.061 0.000 2.264 180 I HA -0.303 3.867 4.170 0.001 0.000 0.248 180 I C 2.520 178.609 176.117 -0.047 0.000 1.111 180 I CA 1.030 62.281 61.300 -0.081 0.000 1.382 180 I CB -0.306 37.621 38.000 -0.122 0.000 1.060 180 I HN 0.100 nan 8.210 nan 0.000 0.418 181 A N 0.168 122.967 122.820 -0.036 0.000 1.902 181 A HA -0.255 4.066 4.320 0.001 0.000 0.217 181 A C 2.254 179.825 177.584 -0.022 0.000 1.181 181 A CA 1.558 53.579 52.037 -0.026 0.000 0.623 181 A CB -0.604 18.381 19.000 -0.025 0.000 0.818 181 A HN 0.477 nan 8.150 nan 0.000 0.443 182 Q N -1.296 118.489 119.800 -0.025 0.000 2.224 182 Q HA -0.085 4.255 4.340 0.001 0.000 0.203 182 Q C 1.919 177.908 176.000 -0.019 0.000 0.970 182 Q CA 1.138 56.928 55.803 -0.022 0.000 0.865 182 Q CB -0.198 28.524 28.738 -0.026 0.000 0.922 182 Q HN 0.539 nan 8.270 nan 0.000 0.445 183 L N -0.496 120.715 121.223 -0.021 0.000 2.127 183 L HA -0.069 4.272 4.340 0.001 0.000 0.203 183 L C 1.981 178.848 176.870 -0.006 0.000 1.080 183 L CA 1.119 55.951 54.840 -0.014 0.000 0.768 183 L CB -0.172 41.875 42.059 -0.019 0.000 0.924 183 L HN -0.027 nan 8.230 nan 0.000 0.444 184 V N 0.291 120.201 119.914 -0.007 0.000 2.594 184 V HA 0.003 4.123 4.120 0.001 0.000 0.253 184 V C 1.649 177.744 176.094 0.002 0.000 1.069 184 V CA 1.213 63.515 62.300 0.004 0.000 1.082 184 V CB -1.293 30.533 31.823 0.005 0.000 0.680 184 V HN 0.714 nan 8.190 nan 0.000 0.469 185 G N -0.325 108.471 108.800 -0.006 0.000 2.212 185 G HA2 0.058 4.019 3.960 0.001 0.000 0.255 185 G HA3 0.058 4.019 3.960 0.001 0.000 0.255 185 G C -0.061 174.833 174.900 -0.011 0.000 1.062 185 G CA 0.393 45.488 45.100 -0.009 0.000 0.815 185 G HN 1.238 nan 8.290 nan 0.000 0.497 186 A N -0.824 121.989 122.820 -0.012 0.000 2.564 186 A HA 0.994 5.315 4.320 0.001 0.000 0.288 186 A C 0.520 178.093 177.584 -0.018 0.000 1.164 186 A CA 0.509 52.538 52.037 -0.014 0.000 0.712 186 A CB 0.676 19.669 19.000 -0.011 0.000 1.303 186 A HN 1.959 nan 8.150 nan 0.000 0.418 187 S N -0.409 115.280 115.700 -0.020 0.000 2.573 187 S HA 0.198 4.669 4.470 0.001 0.000 0.277 187 S C 1.007 175.592 174.600 -0.024 0.000 1.346 187 S CA 0.474 58.661 58.200 -0.021 0.000 1.034 187 S CB 0.544 63.731 63.200 -0.022 0.000 0.879 187 S HN 1.106 nan 8.310 nan 0.000 0.528 188 R N 0.282 120.768 120.500 -0.024 0.000 2.189 188 R HA 0.070 4.411 4.340 0.001 0.000 0.218 188 R C 2.013 178.295 176.300 -0.030 0.000 1.074 188 R CA 1.254 57.338 56.100 -0.026 0.000 0.991 188 R CB -1.236 29.050 30.300 -0.023 0.000 0.883 188 R HN 0.750 nan 8.270 nan 0.000 0.457 189 E N 1.281 121.463 120.200 -0.030 0.000 2.051 189 E HA -0.135 4.216 4.350 0.001 0.000 0.192 189 E C 2.040 178.615 176.600 -0.042 0.000 0.991 189 E CA 1.882 58.261 56.400 -0.034 0.000 0.799 189 E CB -1.396 28.286 29.700 -0.030 0.000 0.748 189 E HN 0.571 nan 8.360 nan 0.000 0.449 190 T N 0.420 114.950 114.554 -0.039 0.000 2.708 190 T HA -0.123 4.228 4.350 0.001 0.000 0.266 190 T C 2.196 176.861 174.700 -0.059 0.000 1.037 190 T CA 1.513 63.586 62.100 -0.046 0.000 1.146 190 T CB -0.344 68.503 68.868 -0.034 0.000 0.865 190 T HN 0.245 nan 8.240 nan 0.000 0.435 191 V N 2.471 122.356 119.914 -0.048 0.000 2.343 191 V HA -0.163 3.958 4.120 0.001 0.000 0.247 191 V C 2.418 178.470 176.094 -0.069 0.000 1.051 191 V CA 1.483 63.752 62.300 -0.051 0.000 1.036 191 V CB -0.625 31.178 31.823 -0.033 0.000 0.654 191 V HN 0.432 nan 8.190 nan 0.000 0.451 192 N N 0.487 119.152 118.700 -0.059 0.000 2.309 192 N HA -0.131 4.610 4.740 0.001 0.000 0.182 192 N C 1.906 177.363 175.510 -0.087 0.000 1.018 192 N CA 1.757 54.772 53.050 -0.059 0.000 0.876 192 N CB -0.268 38.193 38.487 -0.042 0.000 0.972 192 N HN 0.651 nan 8.380 nan 0.000 0.434 193 K N 0.663 121.002 120.400 -0.102 0.000 2.186 193 K HA 0.297 4.618 4.320 0.001 0.000 0.202 193 K C 2.115 178.590 176.600 -0.208 0.000 1.052 193 K CA 1.050 57.261 56.287 -0.125 0.000 0.965 193 K CB -0.826 31.614 32.500 -0.099 0.000 0.746 193 K HN 0.240 nan 8.250 nan 0.000 0.457 194 A N 1.131 123.799 122.820 -0.253 0.000 1.873 194 A HA 0.050 4.371 4.320 0.001 0.000 0.215 194 A C 2.426 179.561 177.584 -0.748 0.000 1.186 194 A CA 1.426 53.169 52.037 -0.490 0.000 0.616 194 A CB -0.366 18.415 19.000 -0.365 0.000 0.823 194 A HN 0.404 nan 8.150 nan 0.000 0.442 195 L N -0.756 120.245 121.223 -0.370 0.000 2.131 195 L HA -0.201 4.140 4.340 0.001 0.000 0.210 195 L C 3.032 179.829 176.870 -0.120 0.000 1.092 195 L CA 0.983 55.721 54.840 -0.170 0.000 0.759 195 L CB -0.521 41.522 42.059 -0.026 0.000 0.903 195 L HN 0.453 nan 8.230 nan 0.000 0.435 196 A N -0.069 122.664 122.820 -0.145 0.000 1.930 196 A HA -0.265 4.056 4.320 0.001 0.000 0.217 196 A C 1.974 179.502 177.584 -0.093 0.000 1.175 196 A CA 1.975 53.957 52.037 -0.090 0.000 0.627 196 A CB -0.536 18.410 19.000 -0.091 0.000 0.815 196 A HN 0.451 nan 8.150 nan 0.000 0.443 197 D N -1.647 118.637 120.400 -0.193 0.000 2.183 197 D HA -0.096 4.545 4.640 0.001 0.000 0.203 197 D C 1.478 177.696 176.300 -0.137 0.000 0.969 197 D CA 0.960 54.866 54.000 -0.156 0.000 0.842 197 D CB -0.163 40.514 40.800 -0.205 0.000 0.957 197 D HN 0.312 nan 8.370 nan 0.000 0.484 198 F N 1.081 120.942 119.950 -0.148 0.000 2.146 198 F HA 0.119 4.647 4.527 0.001 0.000 0.298 198 F C 2.536 178.224 175.800 -0.186 0.000 1.096 198 F CA 0.723 58.601 58.000 -0.203 0.000 1.275 198 F CB -1.359 37.697 39.000 0.094 0.000 1.008 198 F HN 0.022 nan 8.300 nan 0.000 0.480 199 A N -0.324 122.561 122.820 0.109 0.000 1.858 199 A HA -0.283 4.037 4.320 0.001 0.000 0.216 199 A C 2.131 179.728 177.584 0.021 0.000 1.190 199 A CA 2.121 54.200 52.037 0.070 0.000 0.617 199 A CB -1.372 17.669 19.000 0.069 0.000 0.827 199 A HN 0.472 nan 8.150 nan 0.000 0.443 200 H N 0.178 119.192 119.070 -0.092 0.000 2.319 200 H HA -0.118 4.439 4.556 0.001 0.000 0.297 200 H C 2.065 177.295 175.328 -0.163 0.000 1.097 200 H CA 2.274 58.255 56.048 -0.111 0.000 1.285 200 H CB -0.264 29.427 29.762 -0.118 0.000 1.368 200 H HN 0.453 nan 8.280 nan 0.000 0.495 201 R N -0.791 119.414 120.500 -0.491 0.000 2.241 201 R HA -0.009 4.332 4.340 0.001 0.000 0.224 201 R C 1.351 177.393 176.300 -0.430 0.000 1.101 201 R CA 0.784 56.469 56.100 -0.692 0.000 0.995 201 R CB -0.000 29.548 30.300 -1.252 0.000 0.870 201 R HN 0.634 nan 8.270 nan 0.000 0.463 202 G N -0.815 107.850 108.800 -0.225 0.000 2.141 202 G HA2 -0.176 3.785 3.960 0.001 0.000 0.242 202 G HA3 -0.176 3.785 3.960 0.001 0.000 0.242 202 G C 0.299 175.309 174.900 0.184 0.000 0.982 202 G CA 0.078 45.176 45.100 -0.003 0.000 0.662 202 G HN 0.275 nan 8.290 nan 0.000 0.527 203 W N 0.294 121.608 121.300 0.024 0.000 2.453 203 W HA 0.431 5.091 4.660 0.001 0.000 0.289 203 W C 1.760 178.287 176.519 0.013 0.000 1.215 203 W CA 0.919 58.262 57.345 -0.004 0.000 1.297 203 W CB -0.374 29.052 29.460 -0.057 0.000 1.113 203 W HN 0.593 nan 8.180 nan 0.000 0.551 204 I N -3.454 117.283 120.570 0.278 0.000 3.042 204 I HA 0.921 5.092 4.170 0.001 0.000 0.310 204 I C -0.149 176.053 176.117 0.143 0.000 1.117 204 I CA -1.389 60.029 61.300 0.195 0.000 1.003 204 I CB 1.397 39.530 38.000 0.223 0.000 1.228 204 I HN -0.256 nan 8.210 nan 0.000 0.443 205 R N 3.744 124.311 120.500 0.113 0.000 2.599 205 R HA 0.828 5.169 4.340 0.001 0.000 0.295 205 R C -1.574 174.778 176.300 0.087 0.000 0.963 205 R CA -0.623 55.528 56.100 0.086 0.000 0.883 205 R CB 1.246 31.584 30.300 0.063 0.000 1.171 205 R HN 0.743 nan 8.270 nan 0.000 0.450 206 L N 2.045 123.315 121.223 0.078 0.000 2.275 206 L HA 0.475 4.816 4.340 0.001 0.000 0.288 206 L C 0.044 176.943 176.870 0.049 0.000 1.046 206 L CA -0.377 54.510 54.840 0.078 0.000 0.805 206 L CB 1.666 43.771 42.059 0.077 0.000 1.193 206 L HN 0.775 nan 8.230 nan 0.000 0.426 207 E N 3.228 123.451 120.200 0.037 0.000 2.642 207 E HA 0.350 4.701 4.350 0.001 0.000 0.284 207 E C 0.328 176.919 176.600 -0.014 0.000 1.039 207 E CA -0.145 56.261 56.400 0.010 0.000 0.777 207 E CB 1.681 31.385 29.700 0.005 0.000 1.473 207 E HN 0.820 nan 8.360 nan 0.000 0.388 208 G N 3.491 112.287 108.800 -0.007 0.000 2.611 208 G HA2 -0.384 3.577 3.960 0.001 0.000 0.301 208 G HA3 -0.384 3.577 3.960 0.001 0.000 0.301 208 G C 0.241 175.125 174.900 -0.028 0.000 1.233 208 G CA 0.208 45.296 45.100 -0.020 0.000 0.993 208 G HN 0.469 nan 8.290 nan 0.000 0.553 209 K N 1.358 121.700 120.400 -0.097 0.000 2.811 209 K HA 0.465 4.786 4.320 0.001 0.000 0.217 209 K C 0.344 176.542 176.600 -0.670 0.000 1.115 209 K CA 0.630 56.794 56.287 -0.206 0.000 1.179 209 K CB 0.344 32.769 32.500 -0.126 0.000 0.994 209 K HN 0.771 nan 8.250 nan 0.000 0.464 210 S N -1.466 113.990 115.700 -0.408 0.000 2.588 210 S HA 0.576 5.047 4.470 0.001 0.000 0.275 210 S C -0.746 173.816 174.600 -0.063 0.000 1.130 210 S CA -0.767 57.212 58.200 -0.368 0.000 0.855 210 S CB 2.053 65.135 63.200 -0.198 0.000 1.116 210 S HN -0.097 nan 8.310 nan 0.000 0.472 211 V N 1.462 121.405 119.914 0.049 0.000 2.656 211 V HA 0.840 4.961 4.120 0.001 0.000 0.307 211 V C 0.118 176.265 176.094 0.089 0.000 1.051 211 V CA -0.497 61.877 62.300 0.123 0.000 0.893 211 V CB 1.212 33.162 31.823 0.210 0.000 0.999 211 V HN 1.203 nan 8.190 nan 0.000 0.426 212 L N 5.392 126.663 121.223 0.080 0.000 2.280 212 L HA 0.767 5.108 4.340 0.001 0.000 0.287 212 L C -0.351 176.569 176.870 0.083 0.000 1.023 212 L CA -0.363 54.517 54.840 0.067 0.000 0.819 212 L CB 0.742 42.833 42.059 0.052 0.000 1.212 212 L HN 0.734 nan 8.230 nan 0.000 0.420 213 I N 3.624 124.238 120.570 0.074 0.000 2.291 213 I HA 0.216 4.387 4.170 0.001 0.000 0.290 213 I C 1.425 177.575 176.117 0.054 0.000 1.050 213 I CA -0.071 61.272 61.300 0.072 0.000 1.245 213 I CB 1.538 39.567 38.000 0.049 0.000 1.405 213 I HN 0.834 nan 8.210 nan 0.000 0.478 214 S N 2.460 118.204 115.700 0.074 0.000 2.458 214 S HA 0.020 4.491 4.470 0.001 0.000 0.223 214 S C 0.712 175.332 174.600 0.034 0.000 1.019 214 S CA 0.175 58.410 58.200 0.058 0.000 0.937 214 S CB 0.181 63.429 63.200 0.080 0.000 0.788 214 S HN 0.623 nan 8.310 nan 0.000 0.511 215 D N 1.712 122.125 120.400 0.023 0.000 2.513 215 D HA 0.319 4.960 4.640 0.001 0.000 0.295 215 D C 1.014 177.195 176.300 -0.198 0.000 1.202 215 D CA 0.082 54.027 54.000 -0.091 0.000 0.849 215 D CB 1.055 41.788 40.800 -0.111 0.000 1.116 215 D HN 0.276 nan 8.370 nan 0.000 0.502 216 S N 1.222 116.843 115.700 -0.133 0.000 2.400 216 S HA -0.215 4.256 4.470 0.001 0.000 0.232 216 S C 1.544 176.019 174.600 -0.209 0.000 1.025 216 S CA 0.904 59.015 58.200 -0.148 0.000 0.993 216 S CB 0.022 63.171 63.200 -0.085 0.000 0.808 216 S HN 0.274 nan 8.310 nan 0.000 0.478 217 E N 1.538 121.614 120.200 -0.207 0.000 2.058 217 E HA -0.049 4.302 4.350 0.001 0.000 0.194 217 E C 2.440 178.847 176.600 -0.321 0.000 0.997 217 E CA 1.358 57.630 56.400 -0.213 0.000 0.801 217 E CB -0.205 29.394 29.700 -0.168 0.000 0.746 217 E HN 0.536 nan 8.360 nan 0.000 0.450 218 R N -0.273 119.926 120.500 -0.501 0.000 2.115 218 R HA -0.021 4.320 4.340 0.001 0.000 0.226 218 R C 2.185 177.898 176.300 -0.978 0.000 1.100 218 R CA 0.500 56.114 56.100 -0.810 0.000 0.980 218 R CB -0.241 29.296 30.300 -1.271 0.000 0.875 218 R HN 0.113 nan 8.270 nan 0.000 0.445 219 L N 0.703 121.436 121.223 -0.817 0.000 2.083 219 L HA -0.064 4.276 4.340 0.001 0.000 0.209 219 L C 2.178 178.826 176.870 -0.370 0.000 1.083 219 L CA 1.730 56.213 54.840 -0.595 0.000 0.752 219 L CB -0.622 41.212 42.059 -0.374 0.000 0.899 219 L HN 0.103 nan 8.230 nan 0.000 0.433 220 A N -0.739 121.909 122.820 -0.286 0.000 1.930 220 A HA -0.191 4.130 4.320 0.001 0.000 0.217 220 A C 2.395 179.879 177.584 -0.167 0.000 1.175 220 A CA 1.465 53.393 52.037 -0.182 0.000 0.627 220 A CB -0.473 18.442 19.000 -0.142 0.000 0.815 220 A HN 0.449 nan 8.150 nan 0.000 0.443 221 R N -1.287 119.084 120.500 -0.215 0.000 2.115 221 R HA -0.090 4.251 4.340 0.001 0.000 0.230 221 R C 2.282 178.511 176.300 -0.118 0.000 1.111 221 R CA 1.405 57.410 56.100 -0.158 0.000 0.976 221 R CB -0.181 30.015 30.300 -0.174 0.000 0.870 221 R HN 0.365 nan 8.270 nan 0.000 0.445 222 R N 1.049 121.450 120.500 -0.166 0.000 2.200 222 R HA 0.117 4.458 4.340 0.001 0.000 0.208 222 R C 0.367 176.674 176.300 0.011 0.000 1.033 222 R CA 0.780 56.858 56.100 -0.038 0.000 1.000 222 R CB -0.160 30.128 30.300 -0.020 0.000 0.906 222 R HN 0.149 nan 8.270 nan 0.000 0.462 223 A N 0.000 122.795 122.820 -0.042 0.000 2.254 223 A HA 0.000 4.321 4.320 0.001 0.000 0.244 223 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 223 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486