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 2vvc_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGXXXXXX XXGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.042 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.008 38.000 0.012 0.000 1.214 17 V N 5.511 125.453 119.914 0.047 0.000 2.385 17 V HA 0.736 4.867 4.120 0.018 0.000 0.269 17 V C 1.059 177.179 176.094 0.043 0.000 1.043 17 V CA 1.001 63.335 62.300 0.057 0.000 0.906 17 V CB 0.472 32.330 31.823 0.058 0.000 0.995 17 V HN 1.183 nan 8.190 nan 0.000 0.467 18 G N 4.213 113.036 108.800 0.038 0.000 2.525 18 G HA2 0.276 4.247 3.960 0.018 0.000 0.248 18 G HA3 0.276 4.247 3.960 0.018 0.000 0.248 18 G C 0.652 175.564 174.900 0.019 0.000 1.238 18 G CA -0.244 44.871 45.100 0.025 0.000 0.926 18 G HN 2.298 nan 8.290 nan 0.000 0.574 19 G N -1.273 107.536 108.800 0.015 0.000 2.569 19 G HA2 0.347 4.318 3.960 0.018 0.000 0.259 19 G HA3 0.347 4.318 3.960 0.018 0.000 0.259 19 G C -0.021 174.878 174.900 -0.001 0.000 1.263 19 G CA 1.636 46.741 45.100 0.008 0.000 0.928 19 G HN 2.410 nan 8.290 nan 0.000 0.572 20 Q N -1.081 118.711 119.800 -0.012 0.000 2.511 20 Q HA 0.679 5.030 4.340 0.018 0.000 0.289 20 Q C -0.957 175.019 176.000 -0.040 0.000 1.021 20 Q CA -0.995 54.796 55.803 -0.020 0.000 0.785 20 Q CB 1.760 30.487 28.738 -0.017 0.000 1.472 20 Q HN 0.667 nan 8.270 nan 0.000 0.411 21 E N 0.460 120.635 120.200 -0.042 0.000 2.360 21 E HA 0.146 4.507 4.350 0.018 0.000 0.269 21 E C -0.565 175.988 176.600 -0.079 0.000 1.022 21 E CA -0.352 56.011 56.400 -0.062 0.000 0.887 21 E CB 0.744 30.418 29.700 -0.042 0.000 0.990 21 E HN 0.423 nan 8.360 nan 0.000 0.426 22 c N 4.194 122.724 118.600 -0.117 0.000 2.633 22 c HA 0.037 4.618 4.570 0.018 0.000 0.415 22 c C 0.910 174.934 174.090 -0.109 0.000 1.393 22 c CA -0.291 55.958 56.329 -0.134 0.000 1.700 22 c CB -0.896 41.497 42.510 -0.194 0.000 2.541 22 c HN 0.570 nan 8.230 nan 0.000 0.603 23 K N 1.978 122.320 120.400 -0.098 0.000 2.107 23 K HA 0.163 4.494 4.320 0.018 0.000 0.251 23 K C -0.035 176.505 176.600 -0.099 0.000 1.012 23 K CA -0.671 55.569 56.287 -0.079 0.000 0.920 23 K CB 0.444 32.908 32.500 -0.061 0.000 1.033 23 K HN 0.563 nan 8.250 nan 0.000 0.478 24 D N 0.737 121.090 120.400 -0.078 0.000 2.658 24 D HA -0.041 4.610 4.640 0.018 0.000 0.230 24 D C 1.131 177.364 176.300 -0.113 0.000 1.118 24 D CA 1.750 55.700 54.000 -0.084 0.000 0.848 24 D CB 0.342 41.108 40.800 -0.056 0.000 1.160 24 D HN 0.783 nan 8.370 nan 0.000 0.497 25 G N 3.191 111.901 108.800 -0.149 0.000 2.155 25 G HA2 -0.354 3.617 3.960 0.018 0.000 0.257 25 G HA3 -0.354 3.617 3.960 0.018 0.000 0.257 25 G C 0.882 175.612 174.900 -0.283 0.000 0.983 25 G CA 0.497 45.480 45.100 -0.195 0.000 0.676 25 G HN 0.617 nan 8.290 nan 0.000 0.528 26 E N -1.277 118.747 120.200 -0.293 0.000 2.447 26 E HA 0.171 4.532 4.350 0.018 0.000 0.195 26 E C 0.811 177.070 176.600 -0.569 0.000 1.028 26 E CA 0.798 56.989 56.400 -0.347 0.000 0.876 26 E CB 0.232 29.801 29.700 -0.218 0.000 0.885 26 E HN 0.512 nan 8.360 nan 0.000 0.500 27 c N 1.188 119.390 118.600 -0.662 0.000 3.158 27 c HA 0.202 4.783 4.570 0.018 0.000 0.228 27 c C -1.596 171.864 174.090 -1.049 0.000 2.110 27 c CA -0.892 54.894 56.329 -0.905 0.000 1.407 27 c CB 0.171 42.397 42.510 -0.473 0.000 2.635 27 c HN 0.268 nan 8.230 nan 0.000 0.509 28 P HA -0.087 nan 4.420 nan 0.000 0.226 28 P C 0.965 177.993 177.300 -0.452 0.000 1.153 28 P CA 1.206 63.922 63.100 -0.640 0.000 0.777 28 P CB -0.066 31.331 31.700 -0.504 0.000 0.794 29 W N -0.345 120.897 121.300 -0.096 0.000 2.937 29 W HA 0.277 4.948 4.660 0.018 0.000 0.245 29 W C 0.683 177.197 176.519 -0.009 0.000 1.306 29 W CA -0.595 56.715 57.345 -0.059 0.000 1.470 29 W CB -1.720 27.705 29.460 -0.058 0.000 1.132 29 W HN -0.105 nan 8.180 nan 0.000 0.675 30 Q N 2.434 122.206 119.800 -0.048 0.000 2.274 30 Q HA 0.388 4.739 4.340 0.018 0.000 0.280 30 Q C -0.271 175.796 176.000 0.111 0.000 1.047 30 Q CA 0.384 56.225 55.803 0.063 0.000 0.907 30 Q CB 0.747 29.464 28.738 -0.036 0.000 1.171 30 Q HN 0.270 nan 8.270 nan 0.000 0.381 31 A N 4.054 126.960 122.820 0.143 0.000 2.330 31 A HA 0.769 5.100 4.320 0.018 0.000 0.329 31 A C -1.656 176.004 177.584 0.127 0.000 1.135 31 A CA -0.784 51.330 52.037 0.129 0.000 0.817 31 A CB 1.195 20.263 19.000 0.113 0.000 1.269 31 A HN 0.727 nan 8.150 nan 0.000 0.469 32 L N 1.429 122.703 121.223 0.085 0.000 2.385 32 L HA 0.596 4.947 4.340 0.018 0.000 0.273 32 L C -1.304 175.521 176.870 -0.075 0.000 0.990 32 L CA -0.288 54.557 54.840 0.008 0.000 0.821 32 L CB 1.456 43.479 42.059 -0.060 0.000 1.279 32 L HN 0.618 nan 8.230 nan 0.000 0.412 33 L N 6.631 127.711 121.223 -0.238 0.000 2.278 33 L HA 0.453 4.804 4.340 0.018 0.000 0.287 33 L C -0.122 176.518 176.870 -0.383 0.000 1.072 33 L CA -0.442 54.186 54.840 -0.354 0.000 0.819 33 L CB 0.863 42.417 42.059 -0.841 0.000 1.176 33 L HN 0.648 nan 8.230 nan 0.000 0.435 34 I N 0.791 121.410 120.570 0.081 0.000 2.404 34 I HA 0.455 4.636 4.170 0.018 0.000 0.293 34 I C -0.091 176.344 176.117 0.529 0.000 0.992 34 I CA -0.878 60.575 61.300 0.255 0.000 1.149 34 I CB 1.643 39.709 38.000 0.109 0.000 1.315 34 I HN 0.525 nan 8.210 nan 0.000 0.446 35 N N 4.221 123.243 118.700 0.537 0.000 2.332 35 N HA 0.086 4.837 4.740 0.018 0.000 0.282 35 N C 0.323 175.919 175.510 0.144 0.000 1.288 35 N CA -0.189 53.011 53.050 0.251 0.000 0.949 35 N CB 0.154 38.626 38.487 -0.027 0.000 1.108 35 N HN 0.695 nan 8.380 nan 0.000 0.542 36 E N -1.199 119.040 120.200 0.064 0.000 2.427 36 E HA -0.043 4.318 4.350 0.018 0.000 0.196 36 E C 0.338 176.958 176.600 0.033 0.000 1.028 36 E CA 0.376 56.802 56.400 0.043 0.000 0.864 36 E CB 0.058 29.770 29.700 0.020 0.000 0.813 36 E HN 0.493 nan 8.360 nan 0.000 0.514 37 E N 0.741 120.962 120.200 0.035 0.000 2.502 37 E HA -0.031 4.330 4.350 0.018 0.000 0.194 37 E C 0.010 176.632 176.600 0.036 0.000 1.062 37 E CA 0.046 56.464 56.400 0.029 0.000 0.867 37 E CB -0.053 29.662 29.700 0.026 0.000 0.888 37 E HN 0.189 nan 8.360 nan 0.000 0.510 38 N N 1.516 120.248 118.700 0.053 0.000 2.754 38 N HA -0.180 4.571 4.740 0.018 0.000 0.248 38 N C -0.740 174.795 175.510 0.042 0.000 1.093 38 N CA 0.863 53.942 53.050 0.048 0.000 0.699 38 N CB -1.281 37.217 38.487 0.019 0.000 1.016 38 N HN 0.426 nan 8.380 nan 0.000 0.552 39 E N -0.164 120.084 120.200 0.080 0.000 2.199 39 E HA 0.513 4.874 4.350 0.018 0.000 0.269 39 E C 0.712 177.394 176.600 0.136 0.000 0.899 39 E CA -0.776 55.667 56.400 0.072 0.000 0.772 39 E CB 1.354 31.098 29.700 0.072 0.000 1.155 39 E HN 0.254 nan 8.360 nan 0.000 0.408 40 G N 1.540 110.368 108.800 0.046 0.000 2.398 40 G HA2 0.212 4.183 3.960 0.018 0.000 0.246 40 G HA3 0.212 4.183 3.960 0.018 0.000 0.246 40 G C 0.032 175.016 174.900 0.140 0.000 1.289 40 G CA -0.060 45.046 45.100 0.010 0.000 0.869 40 G HN 0.623 nan 8.290 nan 0.000 0.543 41 F N -0.992 118.961 119.950 0.006 0.000 2.834 41 F HA 0.539 5.076 4.527 0.016 0.000 0.332 41 F C 0.329 176.140 175.800 0.018 0.000 1.056 41 F CA -1.134 56.873 58.000 0.013 0.000 1.178 41 F CB 0.355 39.356 39.000 0.001 0.000 1.037 41 F HN 0.490 nan 8.300 nan 0.000 0.580 42 c N 1.128 119.356 118.600 -0.621 0.000 3.170 42 c HA 0.769 5.350 4.570 0.018 0.000 0.319 42 c C 0.764 174.676 174.090 -0.297 0.000 1.260 42 c CA -0.621 55.466 56.329 -0.404 0.000 1.374 42 c CB 1.074 43.272 42.510 -0.520 0.000 1.739 42 c HN 0.696 nan 8.230 nan 0.000 0.479 43 G N 0.550 109.282 108.800 -0.112 0.000 2.543 43 G HA2 0.746 4.717 3.960 0.018 0.000 0.290 43 G HA3 0.746 4.717 3.960 0.018 0.000 0.290 43 G C -0.123 174.751 174.900 -0.042 0.000 1.310 43 G CA 0.305 45.389 45.100 -0.028 0.000 1.025 43 G HN 1.349 nan 8.290 nan 0.000 0.502 44 G N -2.333 106.490 108.800 0.038 0.000 2.608 44 G HA2 0.546 4.517 3.960 0.018 0.000 0.291 44 G HA3 0.546 4.517 3.960 0.018 0.000 0.291 44 G C -1.331 173.648 174.900 0.132 0.000 1.425 44 G CA -0.404 44.736 45.100 0.068 0.000 0.787 44 G HN 0.678 nan 8.290 nan 0.000 0.484 45 T N 1.071 115.716 114.554 0.153 0.000 2.812 45 T HA 0.467 4.828 4.350 0.018 0.000 0.282 45 T C 0.288 175.103 174.700 0.192 0.000 0.990 45 T CA -0.230 61.988 62.100 0.197 0.000 0.960 45 T CB 1.245 70.221 68.868 0.180 0.000 0.948 45 T HN 0.436 nan 8.240 nan 0.000 0.438 46 I N 3.944 124.642 120.570 0.213 0.000 2.587 46 I HA 0.067 4.248 4.170 0.018 0.000 0.284 46 I C 1.005 177.235 176.117 0.189 0.000 1.134 46 I CA 0.132 61.550 61.300 0.197 0.000 1.410 46 I CB 0.575 38.686 38.000 0.185 0.000 1.392 46 I HN 0.614 nan 8.210 nan 0.000 0.545 47 L N 5.138 126.486 121.223 0.210 0.000 2.470 47 L HA 0.158 4.509 4.340 0.018 0.000 0.219 47 L C 0.755 177.768 176.870 0.237 0.000 1.071 47 L CA 0.270 55.226 54.840 0.194 0.000 0.850 47 L CB 0.028 42.204 42.059 0.195 0.000 1.040 47 L HN 0.809 nan 8.230 nan 0.000 0.475 48 S N -2.071 113.827 115.700 0.331 0.000 2.661 48 S HA 0.084 4.565 4.470 0.018 0.000 0.268 48 S C 0.410 175.244 174.600 0.389 0.000 1.162 48 S CA -0.274 58.179 58.200 0.423 0.000 0.817 48 S CB 1.144 64.572 63.200 0.380 0.000 1.141 48 S HN 0.275 nan 8.310 nan 0.000 0.477 49 E N 0.093 120.419 120.200 0.209 0.000 2.219 49 E HA -0.158 4.203 4.350 0.018 0.000 0.198 49 E C 0.508 176.887 176.600 -0.368 0.000 0.998 49 E CA 1.564 57.785 56.400 -0.298 0.000 0.818 49 E CB -0.474 28.871 29.700 -0.592 0.000 0.741 49 E HN 0.583 nan 8.360 nan 0.000 0.477 50 F N -0.933 119.001 119.950 -0.027 0.000 2.682 50 F HA 0.321 4.859 4.527 0.018 0.000 0.308 50 F C -0.301 175.237 175.800 -0.437 0.000 1.093 50 F CA -0.244 57.605 58.000 -0.251 0.000 1.244 50 F CB 0.720 39.511 39.000 -0.348 0.000 1.052 50 F HN -0.129 nan 8.300 nan 0.000 0.573 51 Y N 0.455 120.857 120.300 0.170 0.000 2.442 51 Y HA 0.556 5.117 4.550 0.018 0.000 0.344 51 Y C -0.312 175.661 175.900 0.121 0.000 0.976 51 Y CA -1.501 56.682 58.100 0.138 0.000 1.040 51 Y CB 1.588 40.125 38.460 0.127 0.000 1.228 51 Y HN -0.352 nan 8.280 nan 0.000 0.451 52 I N 4.115 124.834 120.570 0.248 0.000 2.530 52 I HA 0.332 4.513 4.170 0.018 0.000 0.297 52 I C -0.850 175.391 176.117 0.207 0.000 1.011 52 I CA -1.056 60.363 61.300 0.199 0.000 1.107 52 I CB 1.709 39.799 38.000 0.149 0.000 1.285 52 I HN 0.428 nan 8.210 nan 0.000 0.436 53 L N 4.740 126.073 121.223 0.182 0.000 2.295 53 L HA 0.708 5.059 4.340 0.018 0.000 0.285 53 L C -0.010 176.931 176.870 0.118 0.000 1.035 53 L CA 0.737 55.680 54.840 0.172 0.000 0.806 53 L CB 1.475 43.639 42.059 0.175 0.000 1.214 53 L HN 0.817 nan 8.230 nan 0.000 0.426 54 T N 3.003 117.604 114.554 0.079 0.000 2.654 54 T HA 0.836 5.197 4.350 0.018 0.000 0.289 54 T C -1.334 173.306 174.700 -0.099 0.000 1.062 54 T CA -0.077 62.014 62.100 -0.015 0.000 1.041 54 T CB 1.257 70.094 68.868 -0.052 0.000 1.417 54 T HN 0.867 nan 8.240 nan 0.000 0.510 55 A N 0.469 123.149 122.820 -0.234 0.000 2.301 55 A HA 0.738 5.069 4.320 0.018 0.000 0.312 55 A C 1.338 178.613 177.584 -0.515 0.000 1.182 55 A CA 0.171 51.980 52.037 -0.380 0.000 0.826 55 A CB 0.534 19.183 19.000 -0.585 0.000 1.134 55 A HN 1.122 nan 8.150 nan 0.000 0.501 56 A N 1.235 123.708 122.820 -0.578 0.000 2.019 56 A HA -0.140 4.191 4.320 0.018 0.000 0.219 56 A C 1.742 178.820 177.584 -0.843 0.000 1.164 56 A CA 1.716 53.294 52.037 -0.766 0.000 0.644 56 A CB -1.005 17.378 19.000 -1.028 0.000 0.805 56 A HN 1.074 nan 8.150 nan 0.000 0.449 57 H N -2.115 116.520 119.070 -0.724 0.000 2.521 57 H HA -0.070 4.497 4.556 0.019 0.000 0.286 57 H C 1.667 177.014 175.328 0.032 0.000 1.034 57 H CA 1.335 57.246 56.048 -0.229 0.000 1.278 57 H CB -0.657 28.997 29.762 -0.179 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.567 58 c N 1.208 119.579 118.600 -0.382 0.000 2.481 58 c HA 0.117 4.698 4.570 0.018 0.000 0.275 58 c C 2.636 176.652 174.090 -0.123 0.000 1.419 58 c CA -0.053 56.176 56.329 -0.166 0.000 1.773 58 c CB -0.857 41.451 42.510 -0.336 0.000 1.862 58 c HN 0.515 nan 8.230 nan 0.000 0.530 59 L N -1.153 119.900 121.223 -0.283 0.000 2.599 59 L HA 0.028 4.379 4.340 0.018 0.000 0.230 59 L C 0.232 176.871 176.870 -0.385 0.000 1.141 59 L CA 0.762 55.385 54.840 -0.363 0.000 0.877 59 L CB -0.462 41.330 42.059 -0.445 0.000 1.009 59 L HN 0.414 nan 8.230 nan 0.000 0.447 60 Y N 0.711 121.008 120.300 -0.005 0.000 2.783 60 Y HA 0.478 5.043 4.550 0.024 0.000 0.382 60 Y C 1.166 177.054 175.900 -0.022 0.000 1.076 60 Y CA -0.992 57.120 58.100 0.020 0.000 1.530 60 Y CB -0.246 38.254 38.460 0.065 0.000 1.546 60 Y HN 0.031 nan 8.280 nan 0.000 0.537 61 A N 1.008 123.659 122.820 -0.281 0.000 2.622 61 A HA -0.148 4.183 4.320 0.018 0.000 0.235 61 A C 1.611 179.217 177.584 0.036 0.000 1.013 61 A CA 0.517 52.427 52.037 -0.211 0.000 0.765 61 A CB 0.351 19.097 19.000 -0.423 0.000 0.921 61 A HN 0.789 nan 8.150 nan 0.000 0.506 62 K N 1.053 121.480 120.400 0.045 0.000 2.137 62 K HA 0.018 4.349 4.320 0.018 0.000 0.202 62 K C 0.294 176.953 176.600 0.097 0.000 1.052 62 K CA 0.852 57.182 56.287 0.073 0.000 0.961 62 K CB 0.061 32.581 32.500 0.034 0.000 0.741 62 K HN 0.748 nan 8.250 nan 0.000 0.452 63 R N 0.778 121.332 120.500 0.090 0.000 2.388 63 R HA 0.254 4.605 4.340 0.018 0.000 0.314 63 R C -1.158 175.238 176.300 0.160 0.000 0.959 63 R CA -0.629 55.501 56.100 0.049 0.000 0.851 63 R CB 0.993 31.296 30.300 0.005 0.000 1.168 63 R HN -0.003 nan 8.270 nan 0.000 0.472 64 F N -0.486 119.513 119.950 0.082 0.000 2.611 64 F HA 0.700 5.239 4.527 0.020 0.000 0.324 64 F C -0.607 175.263 175.800 0.116 0.000 1.061 64 F CA -1.292 56.808 58.000 0.167 0.000 0.954 64 F CB 1.478 40.708 39.000 0.382 0.000 1.301 64 F HN -0.070 nan 8.300 nan 0.000 0.482 65 K N 1.030 121.572 120.400 0.237 0.000 2.352 65 K HA 0.698 5.029 4.320 0.018 0.000 0.240 65 K C -1.520 175.214 176.600 0.223 0.000 1.017 65 K CA -1.108 55.242 56.287 0.104 0.000 0.851 65 K CB 2.858 35.396 32.500 0.063 0.000 1.261 65 K HN 0.551 nan 8.250 nan 0.000 0.451 66 V N 1.662 121.670 119.914 0.157 0.000 2.398 66 V HA 0.371 4.502 4.120 0.018 0.000 0.286 66 V C 0.030 176.196 176.094 0.121 0.000 1.026 66 V CA -0.775 61.618 62.300 0.155 0.000 0.868 66 V CB 1.334 33.248 31.823 0.151 0.000 0.982 66 V HN 0.584 nan 8.190 nan 0.000 0.443 67 R N 3.608 124.154 120.500 0.076 0.000 2.393 67 R HA 0.790 5.141 4.340 0.018 0.000 0.310 67 R C -0.788 175.557 176.300 0.075 0.000 0.968 67 R CA -0.379 55.753 56.100 0.053 0.000 0.867 67 R CB 1.838 32.123 30.300 -0.024 0.000 1.124 67 R HN 0.689 nan 8.270 nan 0.000 0.450 68 V N 0.999 120.970 119.914 0.096 0.000 3.155 68 V HA 0.935 5.066 4.120 0.018 0.000 0.313 68 V C 0.287 176.428 176.094 0.079 0.000 1.162 68 V CA 0.049 62.408 62.300 0.099 0.000 1.048 68 V CB 1.125 33.017 31.823 0.114 0.000 1.092 68 V HN 1.052 nan 8.190 nan 0.000 0.447 79 G N -0.727 108.072 108.800 -0.001 0.000 3.826 79 G HA2 -0.081 3.890 3.960 0.018 0.000 0.194 79 G HA3 -0.081 3.890 3.960 0.018 0.000 0.194 79 G C 0.128 175.036 174.900 0.013 0.000 2.087 79 G CA 0.281 45.385 45.100 0.005 0.000 1.230 79 G HN 0.804 nan 8.290 nan 0.000 0.393 80 E N 1.325 121.530 120.200 0.009 0.000 2.398 80 E HA 0.518 4.879 4.350 0.018 0.000 0.263 80 E C 0.201 176.806 176.600 0.008 0.000 1.046 80 E CA 0.475 56.881 56.400 0.011 0.000 0.908 80 E CB 1.257 30.952 29.700 -0.008 0.000 0.963 80 E HN 0.794 nan 8.360 nan 0.000 0.431 81 A N 2.005 124.840 122.820 0.025 0.000 2.515 81 A HA 0.631 4.962 4.320 0.018 0.000 0.296 81 A C -1.274 176.319 177.584 0.015 0.000 1.094 81 A CA -0.642 51.397 52.037 0.003 0.000 0.718 81 A CB 1.674 20.691 19.000 0.027 0.000 1.307 81 A HN 0.320 nan 8.150 nan 0.000 0.408 82 V N 2.407 122.266 119.914 -0.091 0.000 2.588 82 V HA 0.522 4.653 4.120 0.018 0.000 0.304 82 V C -0.898 175.049 176.094 -0.245 0.000 1.042 82 V CA -0.534 61.722 62.300 -0.073 0.000 0.877 82 V CB 1.738 33.526 31.823 -0.058 0.000 0.996 82 V HN 0.924 nan 8.190 nan 0.000 0.425 83 H N 2.409 121.469 119.070 -0.017 0.000 2.600 83 H HA 0.478 5.045 4.556 0.018 0.000 0.357 83 H C -0.757 174.550 175.328 -0.035 0.000 1.106 83 H CA -0.596 55.435 56.048 -0.029 0.000 1.193 83 H CB 2.607 32.350 29.762 -0.031 0.000 1.594 83 H HN 0.670 nan 8.280 nan 0.000 0.526 84 E N 1.650 121.881 120.200 0.052 0.000 2.313 84 E HA 0.238 4.599 4.350 0.018 0.000 0.272 84 E C -0.361 176.226 176.600 -0.022 0.000 1.038 84 E CA -0.811 55.581 56.400 -0.014 0.000 0.863 84 E CB 2.046 31.724 29.700 -0.036 0.000 1.060 84 E HN 0.162 nan 8.360 nan 0.000 0.402 85 V N 2.947 122.791 119.914 -0.116 0.000 2.385 85 V HA -0.006 4.125 4.120 0.018 0.000 0.269 85 V C 1.290 177.322 176.094 -0.103 0.000 1.043 85 V CA 0.132 62.356 62.300 -0.128 0.000 0.906 85 V CB 0.913 32.570 31.823 -0.276 0.000 0.995 85 V HN 0.811 nan 8.190 nan 0.000 0.467 86 E N 4.459 124.623 120.200 -0.059 0.000 2.076 86 E HA -0.015 4.346 4.350 0.018 0.000 0.190 86 E C 0.098 176.667 176.600 -0.053 0.000 0.979 86 E CA 0.864 57.232 56.400 -0.053 0.000 0.807 86 E CB 0.563 30.235 29.700 -0.047 0.000 0.761 86 E HN 0.585 nan 8.360 nan 0.000 0.454 87 V N 1.141 121.028 119.914 -0.044 0.000 2.841 87 V HA 0.370 4.501 4.120 0.018 0.000 0.310 87 V C -0.564 175.542 176.094 0.020 0.000 1.090 87 V CA -1.093 61.197 62.300 -0.015 0.000 0.930 87 V CB 1.908 33.728 31.823 -0.006 0.000 1.014 87 V HN -0.104 nan 8.190 nan 0.000 0.425 88 V N 4.615 124.553 119.914 0.040 0.000 2.398 88 V HA 0.521 4.652 4.120 0.018 0.000 0.286 88 V C -0.315 175.831 176.094 0.086 0.000 1.026 88 V CA -0.269 62.085 62.300 0.090 0.000 0.868 88 V CB 1.590 33.478 31.823 0.109 0.000 0.982 88 V HN 0.747 nan 8.190 nan 0.000 0.443 89 I N 5.209 125.850 120.570 0.117 0.000 2.460 89 I HA 0.361 4.542 4.170 0.018 0.000 0.277 89 I C 0.227 176.494 176.117 0.250 0.000 1.057 89 I CA -0.190 61.186 61.300 0.126 0.000 1.179 89 I CB 0.765 38.788 38.000 0.039 0.000 1.329 89 I HN 0.518 nan 8.210 nan 0.000 0.478 90 K N 5.053 125.574 120.400 0.202 0.000 2.205 90 K HA 0.183 4.514 4.320 0.018 0.000 0.279 90 K C 0.022 176.807 176.600 0.309 0.000 1.027 90 K CA -0.562 55.841 56.287 0.194 0.000 0.932 90 K CB 0.741 33.285 32.500 0.074 0.000 1.032 90 K HN 0.453 nan 8.250 nan 0.000 0.466 91 H N 4.744 123.899 119.070 0.142 0.000 3.091 91 H HA -0.043 4.526 4.556 0.021 0.000 0.289 91 H C 0.669 176.051 175.328 0.091 0.000 0.995 91 H CA 0.899 56.969 56.048 0.036 0.000 1.461 91 H CB 0.447 29.928 29.762 -0.468 0.000 1.510 91 H HN 0.773 nan 8.280 nan 0.000 0.546 92 N N 4.258 123.028 118.700 0.118 0.000 2.519 92 N HA -0.121 4.630 4.740 0.018 0.000 0.186 92 N C 0.829 176.413 175.510 0.123 0.000 1.062 92 N CA 0.395 53.519 53.050 0.123 0.000 0.910 92 N CB 0.149 38.669 38.487 0.055 0.000 0.958 92 N HN 0.488 nan 8.380 nan 0.000 0.445 93 R N -0.259 120.358 120.500 0.196 0.000 2.317 93 R HA 0.121 4.472 4.340 0.018 0.000 0.208 93 R C -0.031 176.234 176.300 -0.057 0.000 0.914 93 R CA -0.269 55.716 56.100 -0.192 0.000 1.060 93 R CB -0.052 29.668 30.300 -0.968 0.000 1.015 93 R HN 0.193 nan 8.270 nan 0.000 0.498 94 F N 1.003 120.979 119.950 0.042 0.000 2.410 94 F HA 0.219 4.770 4.527 0.041 0.000 0.334 94 F C 0.152 175.981 175.800 0.049 0.000 1.134 94 F CA 0.434 58.482 58.000 0.081 0.000 1.227 94 F CB 1.277 40.317 39.000 0.067 0.000 1.194 94 F HN -0.268 nan 8.300 nan 0.000 0.571 95 T N 4.224 117.907 114.554 -1.452 0.000 3.012 95 T HA 0.225 4.586 4.350 0.018 0.000 0.330 95 T C 0.213 174.078 174.700 -1.391 0.000 1.321 95 T CA -0.799 60.600 62.100 -1.167 0.000 1.067 95 T CB 1.444 70.048 68.868 -0.441 0.000 1.235 95 T HN 0.785 nan 8.240 nan 0.000 0.479 96 K N 1.729 121.593 120.400 -0.894 0.000 2.281 96 K HA -0.121 4.210 4.320 0.018 0.000 0.203 96 K C 1.850 178.332 176.600 -0.197 0.000 1.046 96 K CA 1.402 57.417 56.287 -0.454 0.000 0.938 96 K CB 0.094 32.426 32.500 -0.280 0.000 0.737 96 K HN 0.746 nan 8.250 nan 0.000 0.458 97 E N 0.955 120.998 120.200 -0.263 0.000 2.110 97 E HA -0.194 4.167 4.350 0.018 0.000 0.193 97 E C 1.427 177.965 176.600 -0.103 0.000 0.988 97 E CA 1.901 58.214 56.400 -0.145 0.000 0.804 97 E CB 0.192 29.809 29.700 -0.138 0.000 0.745 97 E HN 0.424 nan 8.360 nan 0.000 0.458 98 T N -4.492 109.975 114.554 -0.146 0.000 2.964 98 T HA 0.035 4.396 4.350 0.018 0.000 0.250 98 T C 0.412 175.107 174.700 -0.008 0.000 0.982 98 T CA 0.194 62.254 62.100 -0.067 0.000 0.959 98 T CB -0.104 68.750 68.868 -0.023 0.000 1.141 98 T HN 0.235 nan 8.240 nan 0.000 0.494 99 Y N 1.260 121.379 120.300 -0.302 0.000 4.668 99 Y HA -0.147 4.405 4.550 0.004 0.000 0.234 99 Y C 0.274 176.258 175.900 0.139 0.000 1.056 99 Y CA 0.374 58.434 58.100 -0.066 0.000 2.025 99 Y CB -2.096 36.160 38.460 -0.340 0.000 1.613 99 Y HN 0.404 nan 8.280 nan 0.000 0.653 100 D N -0.640 119.855 120.400 0.159 0.000 2.329 100 D HA 0.360 5.011 4.640 0.018 0.000 0.246 100 D C 0.488 176.994 176.300 0.345 0.000 1.111 100 D CA 0.190 54.298 54.000 0.180 0.000 0.941 100 D CB 0.165 41.066 40.800 0.168 0.000 1.169 100 D HN 0.033 nan 8.370 nan 0.000 0.441 101 F N -0.319 119.682 119.950 0.084 0.000 3.090 101 F HA -0.243 4.285 4.527 0.001 0.000 0.282 101 F C 0.512 176.180 175.800 -0.220 0.000 0.923 101 F CA 0.302 58.174 58.000 -0.213 0.000 0.977 101 F CB -1.466 37.272 39.000 -0.436 0.000 0.954 101 F HN 0.297 nan 8.300 nan 0.000 0.695 102 D N 2.047 122.482 120.400 0.058 0.000 2.608 102 D HA 0.425 5.076 4.640 0.018 0.000 0.224 102 D C 0.047 176.207 176.300 -0.234 0.000 1.123 102 D CA 0.383 54.388 54.000 0.008 0.000 1.030 102 D CB -0.060 40.885 40.800 0.242 0.000 1.093 102 D HN 0.479 nan 8.370 nan 0.000 0.497 103 I N 0.512 120.840 120.570 -0.403 0.000 2.994 103 I HA 0.741 4.922 4.170 0.018 0.000 0.306 103 I C -1.793 174.176 176.117 -0.247 0.000 1.195 103 I CA -0.691 60.370 61.300 -0.398 0.000 1.001 103 I CB 1.859 39.406 38.000 -0.754 0.000 1.244 103 I HN 0.211 nan 8.210 nan 0.000 0.437 104 A N 4.863 127.684 122.820 0.002 0.000 2.599 104 A HA 0.699 5.030 4.320 0.018 0.000 0.294 104 A C -2.106 175.655 177.584 0.295 0.000 1.055 104 A CA -0.468 51.707 52.037 0.231 0.000 0.683 104 A CB 1.505 20.534 19.000 0.048 0.000 1.278 104 A HN 0.427 nan 8.150 nan 0.000 0.412 105 V N 1.659 121.773 119.914 0.333 0.000 2.628 105 V HA 0.634 4.765 4.120 0.018 0.000 0.306 105 V C -0.540 175.688 176.094 0.223 0.000 1.045 105 V CA -0.475 61.976 62.300 0.251 0.000 0.905 105 V CB 1.647 33.574 31.823 0.173 0.000 0.997 105 V HN 0.730 nan 8.190 nan 0.000 0.436 106 L N 4.254 125.616 121.223 0.232 0.000 2.362 106 L HA 0.649 5.000 4.340 0.018 0.000 0.275 106 L C -0.127 176.795 176.870 0.086 0.000 0.998 106 L CA -0.555 54.385 54.840 0.166 0.000 0.820 106 L CB 1.845 44.010 42.059 0.175 0.000 1.270 106 L HN 0.579 nan 8.230 nan 0.000 0.415 107 R N 3.307 123.788 120.500 -0.033 0.000 2.312 107 R HA 0.619 4.970 4.340 0.018 0.000 0.311 107 R C -0.954 175.267 176.300 -0.132 0.000 1.004 107 R CA -0.542 55.377 56.100 -0.301 0.000 0.902 107 R CB 0.919 31.011 30.300 -0.348 0.000 1.073 107 R HN 0.593 nan 8.270 nan 0.000 0.457 108 L N 4.301 125.478 121.223 -0.076 0.000 2.418 108 L HA 0.231 4.582 4.340 0.018 0.000 0.265 108 L C 1.458 178.412 176.870 0.140 0.000 1.143 108 L CA -0.293 54.566 54.840 0.031 0.000 0.809 108 L CB 1.060 43.089 42.059 -0.050 0.000 1.124 108 L HN 0.728 nan 8.230 nan 0.000 0.456 109 K N -0.157 120.308 120.400 0.108 0.000 2.217 109 K HA -0.030 4.301 4.320 0.018 0.000 0.202 109 K C 0.307 177.032 176.600 0.209 0.000 1.051 109 K CA 0.969 57.321 56.287 0.108 0.000 0.952 109 K CB 0.196 32.725 32.500 0.047 0.000 0.736 109 K HN 0.855 nan 8.250 nan 0.000 0.453 110 T N -1.434 113.252 114.554 0.221 0.000 2.883 110 T HA 0.385 4.746 4.350 0.018 0.000 0.301 110 T C -3.048 171.530 174.700 -0.203 0.000 1.158 110 T CA -2.189 60.000 62.100 0.147 0.000 1.007 110 T CB 2.358 71.288 68.868 0.105 0.000 1.186 110 T HN -0.231 nan 8.240 nan 0.000 0.499 111 P HA 0.432 nan 4.420 nan 0.000 0.285 111 P C -0.227 176.743 177.300 -0.551 0.000 1.259 111 P CA -0.631 61.827 63.100 -1.071 0.000 0.794 111 P CB 0.530 31.592 31.700 -1.063 0.000 0.940 112 I N 2.201 122.363 120.570 -0.679 0.000 2.683 112 I HA -0.006 4.175 4.170 0.018 0.000 0.286 112 I C 0.919 176.786 176.117 -0.415 0.000 1.175 112 I CA 0.867 61.896 61.300 -0.452 0.000 1.429 112 I CB 0.034 37.848 38.000 -0.310 0.000 1.371 112 I HN 0.224 nan 8.210 nan 0.000 0.569 113 T N 7.269 121.718 114.554 -0.175 0.000 2.743 113 T HA 0.330 4.691 4.350 0.018 0.000 0.293 113 T C -0.116 174.572 174.700 -0.019 0.000 0.945 113 T CA -0.334 61.662 62.100 -0.174 0.000 1.030 113 T CB 0.046 68.880 68.868 -0.057 0.000 0.912 113 T HN 0.072 nan 8.240 nan 0.000 0.483 114 F N 4.664 124.602 119.950 -0.020 0.000 2.418 114 F HA 0.590 5.128 4.527 0.018 0.000 0.341 114 F C 1.311 177.107 175.800 -0.006 0.000 1.120 114 F CA -0.962 57.033 58.000 -0.008 0.000 1.232 114 F CB 0.386 39.387 39.000 0.002 0.000 1.175 114 F HN 0.593 nan 8.300 nan 0.000 0.569 115 R N 0.926 121.543 120.500 0.194 0.000 2.975 115 R HA 0.393 4.744 4.340 0.018 0.000 0.273 115 R C -1.383 174.938 176.300 0.036 0.000 0.971 115 R CA -1.222 54.931 56.100 0.089 0.000 0.836 115 R CB 0.523 30.864 30.300 0.068 0.000 1.460 115 R HN 0.353 nan 8.270 nan 0.000 0.459 116 M N 2.829 122.435 119.600 0.011 0.000 2.408 116 M HA 0.091 4.582 4.480 0.018 0.000 0.363 116 M C -0.252 176.026 176.300 -0.037 0.000 1.636 116 M CA 1.050 56.336 55.300 -0.022 0.000 1.029 116 M CB -0.808 31.781 32.600 -0.019 0.000 2.068 116 M HN 0.721 nan 8.290 nan 0.000 0.466 117 N N 1.937 120.586 118.700 -0.086 0.000 2.979 117 N HA -0.137 4.614 4.740 0.018 0.000 0.234 117 N C -1.341 174.109 175.510 -0.099 0.000 0.938 117 N CA 1.007 53.986 53.050 -0.119 0.000 0.961 117 N CB -1.321 37.121 38.487 -0.075 0.000 1.089 117 N HN 0.479 nan 8.380 nan 0.000 0.576 118 V N -0.226 119.653 119.914 -0.059 0.000 2.445 118 V HA 0.888 5.019 4.120 0.018 0.000 0.283 118 V C -0.054 176.013 176.094 -0.045 0.000 1.014 118 V CA -0.206 62.097 62.300 0.005 0.000 0.852 118 V CB 1.583 33.473 31.823 0.111 0.000 1.021 118 V HN 0.403 nan 8.190 nan 0.000 0.435 119 A N 6.392 129.105 122.820 -0.179 0.000 2.608 119 A HA 1.005 5.336 4.320 0.018 0.000 0.292 119 A C -3.350 174.077 177.584 -0.261 0.000 1.066 119 A CA -1.218 50.521 52.037 -0.497 0.000 0.676 119 A CB 2.304 21.103 19.000 -0.335 0.000 1.277 119 A HN 0.461 nan 8.150 nan 0.000 0.413 120 P HA 0.567 nan 4.420 nan 0.000 0.282 120 P C -0.284 177.057 177.300 0.069 0.000 1.259 120 P CA -0.092 62.970 63.100 -0.063 0.000 0.826 120 P CB 1.518 33.161 31.700 -0.095 0.000 1.064 121 A N 1.242 124.073 122.820 0.017 0.000 2.279 121 A HA 0.472 4.803 4.320 0.018 0.000 0.303 121 A C -0.047 177.438 177.584 -0.166 0.000 1.108 121 A CA -0.394 51.459 52.037 -0.306 0.000 0.830 121 A CB 0.031 18.682 19.000 -0.582 0.000 1.106 121 A HN 0.614 nan 8.150 nan 0.000 0.493 122 C N 1.113 120.275 119.300 -0.231 0.000 2.463 122 C HA 0.524 4.995 4.460 0.018 0.000 0.380 122 C C 0.789 175.855 174.990 0.126 0.000 1.264 122 C CA -0.384 58.598 59.018 -0.060 0.000 2.161 122 C CB -0.765 26.874 27.740 -0.168 0.000 2.515 122 C HN 0.727 nan 8.230 nan 0.000 0.565 123 L N 1.555 122.874 121.223 0.161 0.000 2.567 123 L HA 0.437 4.788 4.340 0.018 0.000 0.238 123 L C 0.543 177.565 176.870 0.254 0.000 1.168 123 L CA -0.303 54.657 54.840 0.199 0.000 0.817 123 L CB 0.304 42.446 42.059 0.139 0.000 1.409 123 L HN 0.621 nan 8.230 nan 0.000 0.502 124 E N -0.214 120.012 120.200 0.044 0.000 2.191 124 E HA 0.204 4.565 4.350 0.018 0.000 0.274 124 E C 0.211 176.854 176.600 0.072 0.000 0.948 124 E CA -0.490 55.934 56.400 0.040 0.000 0.802 124 E CB 2.256 31.947 29.700 -0.015 0.000 1.137 124 E HN 0.375 nan 8.360 nan 0.000 0.397 125 R N 2.543 123.069 120.500 0.043 0.000 2.066 125 R HA -0.157 4.194 4.340 0.018 0.000 0.232 125 R C 0.847 177.142 176.300 -0.008 0.000 1.131 125 R CA 1.765 57.877 56.100 0.018 0.000 0.955 125 R CB 0.104 30.412 30.300 0.013 0.000 0.851 125 R HN 0.536 nan 8.270 nan 0.000 0.432 126 D N -0.414 119.989 120.400 0.006 0.000 2.117 126 D HA -0.205 4.446 4.640 0.018 0.000 0.197 126 D C 1.479 177.770 176.300 -0.015 0.000 0.987 126 D CA 1.059 55.049 54.000 -0.015 0.000 0.829 126 D CB -0.452 40.346 40.800 -0.003 0.000 0.961 126 D HN 0.391 nan 8.370 nan 0.000 0.460 127 W N 2.016 123.211 121.300 -0.176 0.000 2.388 127 W HA -0.065 4.606 4.660 0.019 0.000 0.294 127 W C 2.367 178.713 176.519 -0.288 0.000 1.212 127 W CA 2.006 59.206 57.345 -0.242 0.000 1.271 127 W CB -0.198 29.089 29.460 -0.288 0.000 1.126 127 W HN -0.044 nan 8.180 nan 0.000 0.535 128 A N 0.382 123.089 122.820 -0.188 0.000 1.933 128 A HA -0.226 4.105 4.320 0.018 0.000 0.218 128 A C 1.897 179.236 177.584 -0.409 0.000 1.175 128 A CA 1.894 53.702 52.037 -0.381 0.000 0.628 128 A CB -0.739 18.170 19.000 -0.151 0.000 0.814 128 A HN 0.427 nan 8.150 nan 0.000 0.444 129 E N 0.523 120.549 120.200 -0.290 0.000 2.072 129 E HA -0.119 4.242 4.350 0.018 0.000 0.191 129 E C 1.856 178.256 176.600 -0.333 0.000 0.985 129 E CA 1.383 57.614 56.400 -0.283 0.000 0.801 129 E CB -0.491 29.093 29.700 -0.193 0.000 0.750 129 E HN 0.704 nan 8.360 nan 0.000 0.452 130 S N 0.854 116.349 115.700 -0.341 0.000 2.906 130 S HA 0.031 4.512 4.470 0.018 0.000 0.234 130 S C 1.189 175.527 174.600 -0.437 0.000 0.973 130 S CA -0.022 57.984 58.200 -0.324 0.000 1.036 130 S CB -0.197 62.859 63.200 -0.240 0.000 0.798 130 S HN 0.113 nan 8.310 nan 0.000 0.498 131 M N 0.298 119.554 119.600 -0.574 0.000 2.792 131 M HA -0.234 4.257 4.480 0.018 0.000 0.144 131 M C 1.357 177.120 176.300 -0.896 0.000 0.701 131 M CA 2.271 57.035 55.300 -0.894 0.000 0.545 131 M CB -3.312 28.886 32.600 -0.670 0.000 2.012 131 M HN 0.809 nan 8.290 nan 0.000 0.267 132 T N -2.649 111.573 114.554 -0.553 0.000 3.107 132 T HA 0.160 4.521 4.350 0.018 0.000 0.249 132 T C 0.893 175.436 174.700 -0.261 0.000 1.096 132 T CA -0.002 61.871 62.100 -0.380 0.000 1.012 132 T CB 0.319 69.019 68.868 -0.281 0.000 0.977 132 T HN 0.403 nan 8.240 nan 0.000 0.527 133 Q N 1.437 121.094 119.800 -0.238 0.000 2.492 133 Q HA 0.223 4.574 4.340 0.018 0.000 0.238 133 Q C 1.356 177.406 176.000 0.083 0.000 1.045 133 Q CA -0.129 55.655 55.803 -0.032 0.000 0.934 133 Q CB 0.959 29.735 28.738 0.064 0.000 1.276 133 Q HN 0.281 nan 8.270 nan 0.000 0.521 134 K N 0.074 120.529 120.400 0.090 0.000 2.057 134 K HA -0.117 4.214 4.320 0.018 0.000 0.207 134 K C 0.594 177.308 176.600 0.189 0.000 1.049 134 K CA 1.623 57.975 56.287 0.108 0.000 0.931 134 K CB 0.223 32.755 32.500 0.053 0.000 0.714 134 K HN 0.828 nan 8.250 nan 0.000 0.440 135 T N -3.700 110.955 114.554 0.168 0.000 2.787 135 T HA 0.656 5.017 4.350 0.018 0.000 0.297 135 T C -0.267 174.402 174.700 -0.053 0.000 1.221 135 T CA -0.699 61.406 62.100 0.009 0.000 1.006 135 T CB 2.055 70.914 68.868 -0.014 0.000 1.328 135 T HN 0.137 nan 8.240 nan 0.000 0.509 136 G N -0.057 108.582 108.800 -0.267 0.000 2.680 136 G HA2 0.641 4.612 3.960 0.018 0.000 0.290 136 G HA3 0.641 4.612 3.960 0.018 0.000 0.290 136 G C -1.575 173.121 174.900 -0.340 0.000 1.355 136 G CA -0.907 43.965 45.100 -0.379 0.000 0.903 136 G HN 0.722 nan 8.290 nan 0.000 0.474 137 I N 0.988 121.364 120.570 -0.324 0.000 2.378 137 I HA 0.475 4.656 4.170 0.018 0.000 0.291 137 I C -0.035 176.005 176.117 -0.128 0.000 0.992 137 I CA -1.090 60.138 61.300 -0.121 0.000 1.154 137 I CB 0.897 38.932 38.000 0.058 0.000 1.315 137 I HN 0.219 nan 8.210 nan 0.000 0.448 138 V N 6.472 126.381 119.914 -0.009 0.000 2.769 138 V HA 0.866 4.997 4.120 0.018 0.000 0.312 138 V C -0.218 175.929 176.094 0.088 0.000 1.058 138 V CA -0.079 62.287 62.300 0.109 0.000 0.952 138 V CB 2.102 34.067 31.823 0.236 0.000 1.019 138 V HN 1.005 nan 8.190 nan 0.000 0.445 139 S N 3.505 119.264 115.700 0.098 0.000 2.570 139 S HA 1.006 5.487 4.470 0.018 0.000 0.270 139 S C -0.523 174.071 174.600 -0.010 0.000 1.149 139 S CA -0.057 58.154 58.200 0.018 0.000 0.837 139 S CB 1.613 64.808 63.200 -0.009 0.000 1.124 139 S HN 2.158 nan 8.310 nan 0.000 0.465 140 G N -0.047 108.679 108.800 -0.124 0.000 2.320 140 G HA2 0.426 4.397 3.960 0.018 0.000 0.297 140 G HA3 0.426 4.397 3.960 0.018 0.000 0.297 140 G C -1.160 173.605 174.900 -0.225 0.000 1.344 140 G CA -0.803 44.222 45.100 -0.125 0.000 0.851 140 G HN 0.637 nan 8.290 nan 0.000 0.567 141 F N 1.549 121.503 119.950 0.007 0.000 2.645 141 F HA 0.401 4.938 4.527 0.017 0.000 0.300 141 F C 1.835 177.642 175.800 0.011 0.000 1.115 141 F CA 0.323 58.327 58.000 0.006 0.000 1.355 141 F CB 0.687 39.686 39.000 -0.002 0.000 1.026 141 F HN 0.650 nan 8.300 nan 0.000 0.536 142 G N 0.332 109.214 108.800 0.137 0.000 2.553 142 G HA2 0.247 4.218 3.960 0.018 0.000 0.278 142 G HA3 0.247 4.218 3.960 0.018 0.000 0.278 142 G C 0.120 175.060 174.900 0.067 0.000 1.349 142 G CA -0.776 44.382 45.100 0.097 0.000 1.037 142 G HN 0.106 nan 8.290 nan 0.000 0.508 143 R N -1.126 119.394 120.500 0.034 0.000 2.698 143 R HA 0.121 4.472 4.340 0.018 0.000 0.266 143 R C 1.487 177.797 176.300 0.018 0.000 1.026 143 R CA 0.800 56.896 56.100 -0.007 0.000 1.102 143 R CB 0.268 30.527 30.300 -0.069 0.000 0.978 143 R HN 0.649 nan 8.270 nan 0.000 0.436 144 T N -1.579 113.003 114.554 0.046 0.000 3.086 144 T HA 0.065 4.426 4.350 0.018 0.000 0.250 144 T C 0.135 174.984 174.700 0.249 0.000 1.074 144 T CA 0.103 62.290 62.100 0.145 0.000 0.988 144 T CB -0.289 68.690 68.868 0.186 0.000 0.988 144 T HN 0.902 nan 8.240 nan 0.000 0.530 148 K N 0.926 121.268 120.400 -0.096 0.000 2.374 148 K HA 0.261 4.592 4.320 0.018 0.000 0.196 148 K C 0.628 177.042 176.600 -0.309 0.000 1.023 148 K CA 0.546 56.769 56.287 -0.107 0.000 1.103 148 K CB 1.105 33.623 32.500 0.030 0.000 0.848 148 K HN 0.183 nan 8.250 nan 0.000 0.528 149 G N 0.220 108.503 108.800 -0.861 0.000 2.486 149 G HA2 0.119 4.090 3.960 0.018 0.000 0.272 149 G HA3 0.119 4.090 3.960 0.018 0.000 0.272 149 G C -0.382 174.327 174.900 -0.318 0.000 1.426 149 G CA -0.386 44.084 45.100 -1.051 0.000 1.058 149 G HN 0.115 nan 8.290 nan 0.000 0.531 150 E N -1.049 119.064 120.200 -0.145 0.000 2.339 150 E HA 0.235 4.596 4.350 0.018 0.000 0.262 150 E C -0.371 176.228 176.600 -0.002 0.000 0.934 150 E CA -0.606 55.770 56.400 -0.041 0.000 0.802 150 E CB 1.559 31.263 29.700 0.007 0.000 1.275 150 E HN 0.446 nan 8.360 nan 0.000 0.427 151 Q N 0.551 120.370 119.800 0.030 0.000 2.474 151 Q HA 0.089 4.440 4.340 0.018 0.000 0.256 151 Q C -0.207 175.846 176.000 0.089 0.000 1.048 151 Q CA 0.244 56.087 55.803 0.067 0.000 0.922 151 Q CB 0.772 29.561 28.738 0.084 0.000 1.288 151 Q HN 0.239 nan 8.270 nan 0.000 0.484 152 S N -0.033 115.741 115.700 0.124 0.000 2.537 152 S HA 0.097 4.578 4.470 0.018 0.000 0.275 152 S C 1.055 175.777 174.600 0.203 0.000 1.272 152 S CA -0.425 57.855 58.200 0.133 0.000 1.050 152 S CB 0.796 64.057 63.200 0.102 0.000 0.961 152 S HN 0.691 nan 8.310 nan 0.000 0.496 153 T N 2.739 117.385 114.554 0.153 0.000 2.995 153 T HA 0.119 4.480 4.350 0.018 0.000 0.269 153 T C 0.681 175.538 174.700 0.262 0.000 1.091 153 T CA 0.532 62.730 62.100 0.162 0.000 1.128 153 T CB -0.096 68.823 68.868 0.086 0.000 0.891 153 T HN 0.441 nan 8.240 nan 0.000 0.492 154 R N 1.161 121.778 120.500 0.194 0.000 2.407 154 R HA 0.464 4.815 4.340 0.018 0.000 0.303 154 R C -0.627 175.659 176.300 -0.023 0.000 0.981 154 R CA -1.094 55.079 56.100 0.121 0.000 0.905 154 R CB 1.276 31.602 30.300 0.044 0.000 1.099 154 R HN 0.193 nan 8.270 nan 0.000 0.459 155 L N 3.314 124.405 121.223 -0.220 0.000 2.462 155 L HA 0.093 4.444 4.340 0.018 0.000 0.272 155 L C -0.128 176.543 176.870 -0.332 0.000 1.166 155 L CA 0.964 55.410 54.840 -0.657 0.000 0.880 155 L CB 0.055 41.734 42.059 -0.633 0.000 1.142 155 L HN 0.443 nan 8.230 nan 0.000 0.473 156 K N 6.036 126.253 120.400 -0.303 0.000 2.295 156 K HA 0.771 5.102 4.320 0.018 0.000 0.239 156 K C -0.714 175.807 176.600 -0.132 0.000 0.991 156 K CA -0.770 55.422 56.287 -0.159 0.000 0.845 156 K CB 2.111 34.559 32.500 -0.086 0.000 1.197 156 K HN 0.722 nan 8.250 nan 0.000 0.441 157 M N 0.209 119.762 119.600 -0.078 0.000 2.667 157 M HA 0.714 5.205 4.480 0.018 0.000 0.286 157 M C -1.788 174.505 176.300 -0.011 0.000 1.270 157 M CA -1.271 54.004 55.300 -0.041 0.000 0.826 157 M CB 2.010 34.583 32.600 -0.045 0.000 1.743 157 M HN 0.466 nan 8.290 nan 0.000 0.460 158 L N 0.827 122.056 121.223 0.010 0.000 2.588 158 L HA 0.498 4.849 4.340 0.018 0.000 0.263 158 L C -1.405 175.474 176.870 0.016 0.000 0.935 158 L CA 0.009 54.860 54.840 0.019 0.000 0.891 158 L CB 2.415 44.493 42.059 0.033 0.000 1.318 158 L HN 0.954 nan 8.230 nan 0.000 0.409 159 E N 3.201 123.408 120.200 0.011 0.000 2.299 159 E HA 0.503 4.864 4.350 0.018 0.000 0.272 159 E C -0.933 175.663 176.600 -0.007 0.000 1.043 159 E CA -0.322 56.075 56.400 -0.004 0.000 0.895 159 E CB 0.833 30.538 29.700 0.008 0.000 1.011 159 E HN 0.555 nan 8.360 nan 0.000 0.432 160 V N 2.998 122.885 119.914 -0.044 0.000 2.376 160 V HA 0.529 4.660 4.120 0.018 0.000 0.287 160 V C -2.576 173.462 176.094 -0.094 0.000 1.015 160 V CA -2.847 59.436 62.300 -0.029 0.000 0.834 160 V CB 1.166 33.001 31.823 0.020 0.000 1.001 160 V HN 0.580 nan 8.190 nan 0.000 0.428 161 P HA 0.171 nan 4.420 nan 0.000 0.265 161 P C -0.745 176.519 177.300 -0.061 0.000 1.193 161 P CA 0.377 63.462 63.100 -0.025 0.000 0.765 161 P CB 0.098 31.816 31.700 0.029 0.000 0.823 162 Y N 1.170 121.477 120.300 0.013 0.000 2.511 162 Y HA 0.144 4.704 4.550 0.016 0.000 0.332 162 Y C 0.929 176.794 175.900 -0.058 0.000 1.177 162 Y CA 0.579 58.671 58.100 -0.013 0.000 1.422 162 Y CB 0.249 38.664 38.460 -0.075 0.000 1.271 162 Y HN 0.073 nan 8.280 nan 0.000 0.550 163 V N 3.616 123.571 119.914 0.069 0.000 2.513 163 V HA 0.125 4.256 4.120 0.018 0.000 0.299 163 V C -0.271 175.767 176.094 -0.093 0.000 1.035 163 V CA -1.260 60.963 62.300 -0.128 0.000 0.889 163 V CB 1.778 33.317 31.823 -0.473 0.000 0.988 163 V HN 0.747 nan 8.190 nan 0.000 0.440 164 D N 2.819 123.151 120.400 -0.112 0.000 2.506 164 D HA -0.034 4.617 4.640 0.018 0.000 0.234 164 D C 1.263 177.521 176.300 -0.070 0.000 1.143 164 D CA 0.422 54.377 54.000 -0.075 0.000 0.871 164 D CB 0.733 41.497 40.800 -0.061 0.000 1.190 164 D HN 0.543 nan 8.370 nan 0.000 0.459 165 R N 2.640 123.119 120.500 -0.034 0.000 2.075 165 R HA -0.149 4.202 4.340 0.018 0.000 0.232 165 R C 1.429 177.728 176.300 -0.001 0.000 1.126 165 R CA 1.061 57.157 56.100 -0.008 0.000 0.963 165 R CB -0.070 30.230 30.300 0.001 0.000 0.858 165 R HN 0.500 nan 8.270 nan 0.000 0.435 166 N N 0.367 119.064 118.700 -0.005 0.000 2.025 166 N HA -0.147 4.604 4.740 0.018 0.000 0.194 166 N C 1.791 177.313 175.510 0.020 0.000 1.044 166 N CA 1.983 55.038 53.050 0.008 0.000 0.851 166 N CB -0.587 37.902 38.487 0.003 0.000 1.036 166 N HN 0.128 nan 8.380 nan 0.000 0.422 167 S N 0.111 115.814 115.700 0.005 0.000 2.400 167 S HA -0.147 4.334 4.470 0.018 0.000 0.232 167 S C 2.226 176.873 174.600 0.078 0.000 1.025 167 S CA 0.946 59.166 58.200 0.033 0.000 0.993 167 S CB -0.461 62.731 63.200 -0.014 0.000 0.808 167 S HN 0.543 nan 8.310 nan 0.000 0.478 168 c N 1.873 120.478 118.600 0.008 0.000 2.475 168 c HA 0.120 4.701 4.570 0.018 0.000 0.279 168 c C 2.397 176.561 174.090 0.124 0.000 1.322 168 c CA 0.386 56.752 56.329 0.062 0.000 1.734 168 c CB -0.969 41.519 42.510 -0.037 0.000 2.005 168 c HN 0.514 nan 8.230 nan 0.000 0.495 169 K N 0.562 121.016 120.400 0.091 0.000 2.097 169 K HA -0.051 4.280 4.320 0.018 0.000 0.205 169 K C 1.858 178.519 176.600 0.101 0.000 1.050 169 K CA 1.196 57.545 56.287 0.104 0.000 0.938 169 K CB -0.324 32.222 32.500 0.078 0.000 0.718 169 K HN 0.495 nan 8.250 nan 0.000 0.442 170 L N 1.453 122.730 121.223 0.089 0.000 2.131 170 L HA -0.173 4.178 4.340 0.018 0.000 0.210 170 L C 2.486 179.414 176.870 0.095 0.000 1.092 170 L CA 1.393 56.281 54.840 0.080 0.000 0.759 170 L CB -0.515 41.586 42.059 0.070 0.000 0.903 170 L HN 0.248 nan 8.230 nan 0.000 0.435 171 S N -2.571 113.216 115.700 0.144 0.000 2.561 171 S HA -0.004 4.477 4.470 0.018 0.000 0.225 171 S C 0.919 175.590 174.600 0.119 0.000 0.977 171 S CA -0.045 58.237 58.200 0.137 0.000 0.926 171 S CB 0.003 63.347 63.200 0.240 0.000 0.769 171 S HN 0.248 nan 8.310 nan 0.000 0.533 172 S N 0.478 116.266 115.700 0.146 0.000 2.501 172 S HA 0.525 5.006 4.470 0.018 0.000 0.301 172 S C 0.474 175.156 174.600 0.136 0.000 1.096 172 S CA -0.674 57.649 58.200 0.205 0.000 1.063 172 S CB 1.558 64.944 63.200 0.310 0.000 1.042 172 S HN 0.310 nan 8.310 nan 0.000 0.494 173 S N 3.203 118.970 115.700 0.111 0.000 2.605 173 S HA 0.331 4.812 4.470 0.018 0.000 0.217 173 S C -0.497 173.802 174.600 -0.502 0.000 0.958 173 S CA -0.165 57.928 58.200 -0.178 0.000 0.919 173 S CB -0.459 62.583 63.200 -0.264 0.000 0.780 173 S HN 0.589 nan 8.310 nan 0.000 0.507 174 F N 0.398 120.406 119.950 0.096 0.000 2.588 174 F HA 0.525 5.042 4.527 -0.016 0.000 0.314 174 F C -0.035 175.832 175.800 0.112 0.000 1.069 174 F CA -1.553 56.465 58.000 0.030 0.000 0.931 174 F CB 0.910 39.809 39.000 -0.167 0.000 1.260 174 F HN -0.124 nan 8.300 nan 0.000 0.465 175 I N 4.109 124.819 120.570 0.234 0.000 2.668 175 I HA 0.013 4.194 4.170 0.018 0.000 0.285 175 I C -0.367 175.908 176.117 0.264 0.000 1.168 175 I CA 0.264 61.676 61.300 0.187 0.000 1.424 175 I CB 0.041 38.110 38.000 0.116 0.000 1.377 175 I HN 0.208 nan 8.210 nan 0.000 0.560 176 I N 6.686 127.399 120.570 0.239 0.000 2.291 176 I HA 0.148 4.329 4.170 0.018 0.000 0.290 176 I C 0.920 177.127 176.117 0.150 0.000 1.050 176 I CA -0.137 61.309 61.300 0.244 0.000 1.245 176 I CB 0.574 38.685 38.000 0.186 0.000 1.405 176 I HN 0.639 nan 8.210 nan 0.000 0.478 177 T N 3.037 117.674 114.554 0.137 0.000 2.814 177 T HA 0.169 4.530 4.350 0.018 0.000 0.284 177 T C 0.971 175.690 174.700 0.032 0.000 0.998 177 T CA -0.369 61.769 62.100 0.062 0.000 0.935 177 T CB 1.208 70.087 68.868 0.018 0.000 1.167 177 T HN 0.434 nan 8.240 nan 0.000 0.545 178 Q N 0.318 120.106 119.800 -0.021 0.000 2.369 178 Q HA 0.040 4.391 4.340 0.018 0.000 0.206 178 Q C 1.219 177.183 176.000 -0.061 0.000 0.963 178 Q CA 0.775 56.554 55.803 -0.039 0.000 0.894 178 Q CB -0.309 28.390 28.738 -0.065 0.000 0.965 178 Q HN 0.587 nan 8.270 nan 0.000 0.475 179 N N -0.439 118.204 118.700 -0.094 0.000 2.314 179 N HA 0.122 4.873 4.740 0.018 0.000 0.200 179 N C 0.026 175.598 175.510 0.104 0.000 1.135 179 N CA 0.237 53.245 53.050 -0.068 0.000 0.835 179 N CB 0.462 38.831 38.487 -0.198 0.000 0.989 179 N HN 0.247 nan 8.380 nan 0.000 0.478 180 M N 0.262 119.928 119.600 0.109 0.000 2.602 180 M HA 0.470 4.961 4.480 0.018 0.000 0.312 180 M C -0.958 175.456 176.300 0.191 0.000 1.181 180 M CA -1.031 54.342 55.300 0.121 0.000 0.910 180 M CB 2.249 34.925 32.600 0.127 0.000 1.723 180 M HN -0.041 nan 8.290 nan 0.000 0.459 181 F N -0.770 119.204 119.950 0.040 0.000 2.643 181 F HA 0.849 5.387 4.527 0.018 0.000 0.314 181 F C -1.533 174.283 175.800 0.027 0.000 1.096 181 F CA -1.331 56.678 58.000 0.015 0.000 0.953 181 F CB 0.845 39.852 39.000 0.011 0.000 1.345 181 F HN 0.518 nan 8.300 nan 0.000 0.468 182 c N 2.119 120.824 118.600 0.176 0.000 2.376 182 c HA 0.984 5.565 4.570 0.018 0.000 0.335 182 c C 0.149 174.322 174.090 0.137 0.000 1.229 182 c CA -0.318 56.044 56.329 0.055 0.000 1.867 182 c CB 0.310 42.781 42.510 -0.065 0.000 2.319 182 c HN 1.110 nan 8.230 nan 0.000 0.515 183 A N 1.874 124.773 122.820 0.131 0.000 2.515 183 A HA 0.999 5.330 4.320 0.018 0.000 0.298 183 A C 0.003 177.681 177.584 0.156 0.000 1.059 183 A CA 0.424 52.498 52.037 0.061 0.000 0.698 183 A CB 1.204 20.101 19.000 -0.171 0.000 1.289 183 A HN 2.467 nan 8.150 nan 0.000 0.404 184 G N 0.031 108.899 108.800 0.112 0.000 2.358 184 G HA2 0.219 4.190 3.960 0.018 0.000 0.198 184 G HA3 0.219 4.190 3.960 0.018 0.000 0.198 184 G C 1.123 176.159 174.900 0.228 0.000 1.220 184 G CA 0.719 45.917 45.100 0.163 0.000 1.187 184 G HN 2.282 nan 8.290 nan 0.000 0.544 185 T N -0.451 114.082 114.554 -0.034 0.000 2.856 185 T HA -0.273 4.088 4.350 0.018 0.000 0.260 185 T C 1.265 175.958 174.700 -0.012 0.000 1.043 185 T CA 2.467 64.547 62.100 -0.032 0.000 1.155 185 T CB -0.436 68.422 68.868 -0.016 0.000 0.825 185 T HN 0.773 nan 8.240 nan 0.000 0.503 186 K N 1.608 122.013 120.400 0.008 0.000 2.524 186 K HA -0.039 4.292 4.320 0.018 0.000 0.279 186 K C 0.083 176.691 176.600 0.012 0.000 0.993 186 K CA 0.059 56.355 56.287 0.015 0.000 1.030 186 K CB 0.296 32.813 32.500 0.028 0.000 0.891 186 K HN 0.285 nan 8.250 nan 0.000 0.488 187 Q N 3.862 123.669 119.800 0.012 0.000 3.184 187 Q HA 0.099 4.450 4.340 0.018 0.000 0.288 187 Q C -0.913 175.102 176.000 0.023 0.000 1.412 187 Q CA 0.513 56.324 55.803 0.014 0.000 0.991 187 Q CB 0.102 28.847 28.738 0.012 0.000 1.688 187 Q HN 0.473 nan 8.270 nan 0.000 0.554 188 E N 0.804 121.022 120.200 0.029 0.000 2.275 188 E HA 0.492 4.853 4.350 0.018 0.000 0.270 188 E C -1.254 175.375 176.600 0.048 0.000 0.882 188 E CA -0.488 55.935 56.400 0.038 0.000 0.758 188 E CB 1.855 31.577 29.700 0.038 0.000 1.195 188 E HN 0.099 nan 8.360 nan 0.000 0.419 189 D N 0.357 120.787 120.400 0.051 0.000 2.807 189 D HA 0.370 5.021 4.640 0.018 0.000 0.279 189 D C -1.574 174.758 176.300 0.055 0.000 1.247 189 D CA -0.352 53.683 54.000 0.058 0.000 0.749 189 D CB 1.407 42.227 40.800 0.033 0.000 1.264 189 D HN 0.448 nan 8.370 nan 0.000 0.421 190 A N -0.001 122.851 122.820 0.053 0.000 2.272 190 A HA 0.745 5.076 4.320 0.018 0.000 0.275 190 A C -0.010 177.577 177.584 0.006 0.000 1.096 190 A CA -0.132 51.926 52.037 0.036 0.000 0.822 190 A CB 0.807 19.819 19.000 0.020 0.000 1.088 190 A HN 0.647 nan 8.150 nan 0.000 0.495 191 c N -1.413 117.193 118.600 0.011 0.000 3.316 191 c HA 0.562 5.143 4.570 0.018 0.000 0.360 191 c C -0.341 173.761 174.090 0.020 0.000 1.560 191 c CA -0.484 55.849 56.329 0.006 0.000 1.229 191 c CB 1.110 43.624 42.510 0.008 0.000 1.823 191 c HN 1.079 nan 8.230 nan 0.000 0.440 192 Q N 0.517 120.329 119.800 0.019 0.000 2.304 192 Q HA 0.390 4.741 4.340 0.018 0.000 0.315 192 Q C 1.023 177.059 176.000 0.061 0.000 1.075 192 Q CA 2.449 58.278 55.803 0.043 0.000 0.988 192 Q CB 0.194 28.950 28.738 0.030 0.000 1.146 192 Q HN 1.658 nan 8.270 nan 0.000 0.383 193 G N 3.411 112.265 108.800 0.089 0.000 2.213 193 G HA2 -0.218 3.753 3.960 0.018 0.000 0.226 193 G HA3 -0.218 3.753 3.960 0.018 0.000 0.226 193 G C 0.480 175.431 174.900 0.085 0.000 0.992 193 G CA 0.228 45.384 45.100 0.094 0.000 0.632 193 G HN 0.685 nan 8.290 nan 0.000 0.511 194 D N 0.791 121.237 120.400 0.078 0.000 2.301 194 D HA 0.198 4.849 4.640 0.018 0.000 0.206 194 D C 1.473 177.817 176.300 0.074 0.000 0.979 194 D CA 0.755 54.798 54.000 0.072 0.000 0.874 194 D CB 0.006 40.840 40.800 0.057 0.000 0.968 194 D HN 0.330 nan 8.370 nan 0.000 0.510 195 S N -0.405 115.359 115.700 0.107 0.000 2.643 195 S HA 0.207 4.688 4.470 0.018 0.000 0.310 195 S C 1.543 176.178 174.600 0.059 0.000 1.253 195 S CA 1.085 59.395 58.200 0.184 0.000 1.047 195 S CB 0.556 64.055 63.200 0.498 0.000 0.767 195 S HN 0.510 nan 8.310 nan 0.000 0.498 196 G N 2.022 110.834 108.800 0.019 0.000 2.225 196 G HA2 -0.197 3.774 3.960 0.018 0.000 0.254 196 G HA3 -0.197 3.774 3.960 0.018 0.000 0.254 196 G C 0.421 175.332 174.900 0.019 0.000 0.988 196 G CA 0.122 45.181 45.100 -0.068 0.000 0.625 196 G HN 1.145 nan 8.290 nan 0.000 0.527 197 G N 0.227 109.068 108.800 0.069 0.000 2.588 197 G HA2 0.610 4.581 3.960 0.018 0.000 0.281 197 G HA3 0.610 4.581 3.960 0.018 0.000 0.281 197 G C -2.437 172.571 174.900 0.180 0.000 1.236 197 G CA -0.790 44.380 45.100 0.115 0.000 0.969 197 G HN 0.220 nan 8.290 nan 0.000 0.504 198 P HA 0.119 nan 4.420 nan 0.000 0.271 198 P C -0.638 176.828 177.300 0.277 0.000 1.216 198 P CA 0.176 63.417 63.100 0.236 0.000 0.771 198 P CB 0.648 32.519 31.700 0.284 0.000 0.864 199 H N 3.558 122.733 119.070 0.175 0.000 2.646 199 H HA 0.492 5.061 4.556 0.021 0.000 0.328 199 H C -1.237 174.147 175.328 0.094 0.000 0.998 199 H CA -0.755 55.358 56.048 0.109 0.000 1.225 199 H CB 1.142 30.921 29.762 0.028 0.000 1.457 199 H HN 0.199 nan 8.280 nan 0.000 0.505 200 V N 2.613 122.405 119.914 -0.203 0.000 2.962 200 V HA 0.649 4.780 4.120 0.018 0.000 0.313 200 V C -0.494 175.537 176.094 -0.105 0.000 1.099 200 V CA -0.736 61.515 62.300 -0.081 0.000 0.971 200 V CB 1.908 33.631 31.823 -0.166 0.000 1.028 200 V HN 0.738 nan 8.190 nan 0.000 0.430 201 T N 3.148 117.735 114.554 0.056 0.000 2.807 201 T HA 0.527 4.888 4.350 0.018 0.000 0.279 201 T C -0.256 174.506 174.700 0.103 0.000 0.993 201 T CA -0.422 61.731 62.100 0.088 0.000 0.970 201 T CB 1.341 70.306 68.868 0.162 0.000 0.950 201 T HN 0.920 nan 8.240 nan 0.000 0.441 202 R N 2.576 123.056 120.500 -0.034 0.000 2.298 202 R HA 0.465 4.816 4.340 0.018 0.000 0.310 202 R C -1.356 174.957 176.300 0.022 0.000 1.068 202 R CA -0.347 55.568 56.100 -0.308 0.000 0.957 202 R CB 0.295 30.325 30.300 -0.451 0.000 1.003 202 R HN 0.602 nan 8.270 nan 0.000 0.454 203 F N 4.509 124.452 119.950 -0.011 0.000 2.536 203 F HA 0.264 4.802 4.527 0.018 0.000 0.322 203 F C -0.444 175.418 175.800 0.102 0.000 1.144 203 F CA -0.728 57.347 58.000 0.125 0.000 0.924 203 F CB 1.189 40.398 39.000 0.347 0.000 1.181 203 F HN 0.636 nan 8.300 nan 0.000 0.438 204 K N 6.076 126.160 120.400 -0.527 0.000 3.540 204 K HA -0.271 4.060 4.320 0.018 0.000 0.274 204 K C -0.341 176.202 176.600 -0.094 0.000 0.890 204 K CA 1.265 57.374 56.287 -0.298 0.000 0.701 204 K CB -0.980 31.383 32.500 -0.229 0.000 1.523 204 K HN 0.919 nan 8.250 nan 0.000 0.450 205 D N -2.104 118.208 120.400 -0.147 0.000 3.046 205 D HA -0.133 4.518 4.640 0.018 0.000 0.210 205 D C -0.330 175.930 176.300 -0.066 0.000 1.124 205 D CA 1.964 55.914 54.000 -0.083 0.000 0.986 205 D CB -0.902 39.903 40.800 0.010 0.000 1.118 205 D HN 0.474 nan 8.370 nan 0.000 0.416 206 T N 0.212 114.680 114.554 -0.143 0.000 2.856 206 T HA 0.534 4.895 4.350 0.018 0.000 0.283 206 T C -0.316 174.084 174.700 -0.501 0.000 1.008 206 T CA -0.445 61.532 62.100 -0.205 0.000 0.997 206 T CB 1.365 70.130 68.868 -0.171 0.000 0.992 206 T HN -0.107 nan 8.240 nan 0.000 0.454 207 Y N 1.657 121.653 120.300 -0.507 0.000 2.328 207 Y HA 0.586 5.147 4.550 0.018 0.000 0.337 207 Y C -0.525 174.920 175.900 -0.759 0.000 0.966 207 Y CA -1.196 56.585 58.100 -0.530 0.000 1.136 207 Y CB 0.796 38.866 38.460 -0.650 0.000 1.170 207 Y HN 0.528 nan 8.280 nan 0.000 0.470 208 F N 1.641 121.548 119.950 -0.072 0.000 2.469 208 F HA 0.477 5.015 4.527 0.018 0.000 0.332 208 F C -0.181 175.589 175.800 -0.051 0.000 1.103 208 F CA -1.402 56.576 58.000 -0.037 0.000 0.979 208 F CB 1.274 40.323 39.000 0.083 0.000 1.137 208 F HN 0.066 nan 8.300 nan 0.000 0.463 209 V N 2.714 122.704 119.914 0.128 0.000 2.458 209 V HA 0.045 4.176 4.120 0.018 0.000 0.287 209 V C 0.721 176.947 176.094 0.219 0.000 1.009 209 V CA 0.989 63.365 62.300 0.127 0.000 1.091 209 V CB 0.170 32.071 31.823 0.130 0.000 0.960 209 V HN 1.056 nan 8.190 nan 0.000 0.476 210 T N 0.851 115.579 114.554 0.290 0.000 2.954 210 T HA 0.446 4.807 4.350 0.018 0.000 0.252 210 T C 0.631 175.600 174.700 0.448 0.000 0.983 210 T CA 0.412 62.714 62.100 0.336 0.000 0.941 210 T CB 0.852 69.945 68.868 0.377 0.000 1.141 210 T HN 0.928 nan 8.240 nan 0.000 0.500 211 G N 0.640 109.746 108.800 0.511 0.000 2.660 211 G HA2 0.657 4.628 3.960 0.018 0.000 0.290 211 G HA3 0.657 4.628 3.960 0.018 0.000 0.290 211 G C -1.938 173.179 174.900 0.361 0.000 1.432 211 G CA -1.039 44.332 45.100 0.453 0.000 0.807 211 G HN 0.322 nan 8.290 nan 0.000 0.485 212 I N 0.643 121.386 120.570 0.288 0.000 2.433 212 I HA 0.305 4.486 4.170 0.018 0.000 0.292 212 I C 0.192 176.433 176.117 0.207 0.000 1.001 212 I CA -1.128 60.308 61.300 0.227 0.000 1.119 212 I CB 2.172 40.247 38.000 0.125 0.000 1.289 212 I HN 0.122 nan 8.210 nan 0.000 0.438 213 V N 5.183 125.212 119.914 0.192 0.000 2.509 213 V HA -0.061 4.070 4.120 0.018 0.000 0.297 213 V C 0.932 176.991 176.094 -0.057 0.000 1.014 213 V CA 0.835 63.079 62.300 -0.093 0.000 1.127 213 V CB 0.777 32.614 31.823 0.023 0.000 0.925 213 V HN 0.993 nan 8.190 nan 0.000 0.480 214 S N 5.449 121.023 115.700 -0.210 0.000 2.942 214 S HA 0.340 4.821 4.470 0.018 0.000 0.220 214 S C -0.067 174.656 174.600 0.205 0.000 0.945 214 S CA 0.063 58.351 58.200 0.147 0.000 0.851 214 S CB 0.506 63.787 63.200 0.135 0.000 0.820 214 S HN 0.876 nan 8.310 nan 0.000 0.624 215 W N -0.221 120.948 121.300 -0.218 0.000 3.059 215 W HA 0.617 5.300 4.660 0.038 0.000 0.329 215 W C -0.912 175.442 176.519 -0.276 0.000 1.246 215 W CA -0.734 56.438 57.345 -0.288 0.000 1.190 215 W CB 0.378 29.581 29.460 -0.429 0.000 1.423 215 W HN 0.464 nan 8.180 nan 0.000 0.571 216 G N 0.569 109.395 108.800 0.042 0.000 2.718 216 G HA2 0.460 4.431 3.960 0.018 0.000 0.295 216 G HA3 0.460 4.431 3.960 0.018 0.000 0.295 216 G C -1.764 173.217 174.900 0.134 0.000 1.421 216 G CA -0.909 44.164 45.100 -0.046 0.000 0.902 216 G HN 0.405 nan 8.290 nan 0.000 0.501 217 E N 1.016 121.310 120.200 0.157 0.000 1.814 217 E HA 0.438 4.799 4.350 0.018 0.000 0.264 217 E C 0.963 177.595 176.600 0.054 0.000 1.179 217 E CA 0.726 57.210 56.400 0.141 0.000 0.972 217 E CB 0.530 30.361 29.700 0.218 0.000 1.077 217 E HN 1.259 nan 8.360 nan 0.000 0.417 221 A N 1.627 124.443 122.820 -0.008 0.000 2.861 221 A HA -0.248 4.083 4.320 0.018 0.000 0.261 221 A C 1.294 178.864 177.584 -0.024 0.000 1.351 221 A CA 2.041 54.074 52.037 -0.007 0.000 0.904 221 A CB -1.417 17.592 19.000 0.015 0.000 1.076 221 A HN 0.946 nan 8.150 nan 0.000 0.729 222 R N -0.873 119.605 120.500 -0.037 0.000 0.912 222 R HA 0.263 4.614 4.340 0.018 0.000 0.066 222 R C 2.054 178.306 176.300 -0.081 0.000 0.470 222 R CA 0.710 56.783 56.100 -0.044 0.000 2.088 222 R CB -0.735 29.544 30.300 -0.036 0.000 0.483 222 R HN 1.384 nan 8.270 nan 0.000 0.789 223 G N 1.569 110.247 108.800 -0.203 0.000 2.374 223 G HA2 -0.312 3.659 3.960 0.018 0.000 0.322 223 G HA3 -0.312 3.659 3.960 0.018 0.000 0.322 223 G C -0.124 174.581 174.900 -0.324 0.000 0.986 223 G CA 1.287 46.242 45.100 -0.241 0.000 0.712 223 G HN 0.173 nan 8.290 nan 0.000 0.525 224 K N -1.031 119.144 120.400 -0.376 0.000 2.328 224 K HA 0.625 4.956 4.320 0.018 0.000 0.246 224 K C -0.808 175.495 176.600 -0.495 0.000 0.955 224 K CA -0.753 55.336 56.287 -0.330 0.000 0.817 224 K CB 1.724 34.152 32.500 -0.120 0.000 1.208 224 K HN 0.142 nan 8.250 nan 0.000 0.432 225 Y N -1.123 119.143 120.300 -0.055 0.000 2.650 225 Y HA 0.474 5.033 4.550 0.015 0.000 0.331 225 Y C 1.113 176.923 175.900 -0.149 0.000 1.082 225 Y CA -1.073 56.988 58.100 -0.065 0.000 1.171 225 Y CB 1.114 39.550 38.460 -0.039 0.000 1.326 225 Y HN 0.678 nan 8.280 nan 0.000 0.513 226 G N 1.657 110.499 108.800 0.071 0.000 2.380 226 G HA2 0.451 4.422 3.960 0.018 0.000 0.262 226 G HA3 0.451 4.422 3.960 0.018 0.000 0.262 226 G C -0.765 173.941 174.900 -0.324 0.000 1.243 226 G CA -0.330 44.688 45.100 -0.136 0.000 0.865 226 G HN 0.317 nan 8.290 nan 0.000 0.513 227 I N 2.131 122.245 120.570 -0.761 0.000 2.359 227 I HA 0.367 4.548 4.170 0.018 0.000 0.294 227 I C -0.695 174.852 176.117 -0.950 0.000 0.987 227 I CA -1.044 59.721 61.300 -0.893 0.000 1.225 227 I CB 0.924 37.948 38.000 -1.625 0.000 1.366 227 I HN 0.391 nan 8.210 nan 0.000 0.466 228 Y N 2.582 122.449 120.300 -0.722 0.000 2.499 228 Y HA 0.344 4.905 4.550 0.019 0.000 0.347 228 Y C 0.731 176.334 175.900 -0.494 0.000 0.987 228 Y CA -0.901 56.772 58.100 -0.712 0.000 1.044 228 Y CB 1.816 39.467 38.460 -1.349 0.000 1.245 228 Y HN 0.424 nan 8.280 nan 0.000 0.461 229 T N 2.781 117.322 114.554 -0.022 0.000 2.834 229 T HA 0.048 4.409 4.350 0.018 0.000 0.298 229 T C -0.034 174.846 174.700 0.301 0.000 0.966 229 T CA -0.563 61.622 62.100 0.141 0.000 1.141 229 T CB 0.159 69.106 68.868 0.131 0.000 0.905 229 T HN 0.380 nan 8.240 nan 0.000 0.535 230 K N 3.910 124.554 120.400 0.406 0.000 2.278 230 K HA 0.165 4.496 4.320 0.018 0.000 0.289 230 K C 0.816 177.638 176.600 0.370 0.000 1.080 230 K CA -0.311 56.275 56.287 0.499 0.000 0.934 230 K CB 0.137 32.834 32.500 0.328 0.000 1.093 230 K HN 0.387 nan 8.250 nan 0.000 0.459 231 V N 3.392 123.532 119.914 0.377 0.000 2.759 231 V HA -0.214 3.917 4.120 0.018 0.000 0.256 231 V C 2.300 178.541 176.094 0.245 0.000 1.080 231 V CA 2.223 64.740 62.300 0.363 0.000 1.101 231 V CB -0.584 31.425 31.823 0.311 0.000 0.698 231 V HN 0.958 nan 8.190 nan 0.000 0.477 232 T N -1.393 113.229 114.554 0.114 0.000 2.881 232 T HA -0.119 4.242 4.350 0.018 0.000 0.270 232 T C 1.784 176.458 174.700 -0.043 0.000 1.068 232 T CA 1.319 63.433 62.100 0.024 0.000 1.131 232 T CB -0.352 68.485 68.868 -0.052 0.000 0.871 232 T HN 0.458 nan 8.240 nan 0.000 0.479 233 A N 0.054 122.774 122.820 -0.167 0.000 2.167 233 A HA 0.375 4.706 4.320 0.018 0.000 0.214 233 A C 1.254 178.515 177.584 -0.538 0.000 1.151 233 A CA 0.306 52.088 52.037 -0.426 0.000 0.735 233 A CB -0.637 17.948 19.000 -0.693 0.000 0.802 233 A HN 0.566 nan 8.150 nan 0.000 0.467 234 F N -1.364 118.661 119.950 0.125 0.000 2.724 234 F HA 0.333 4.867 4.527 0.011 0.000 0.310 234 F C 1.261 177.232 175.800 0.285 0.000 1.107 234 F CA -0.525 57.606 58.000 0.218 0.000 1.218 234 F CB -0.134 38.966 39.000 0.167 0.000 1.042 234 F HN 0.028 nan 8.300 nan 0.000 0.540 235 L N 0.032 121.435 121.223 0.301 0.000 2.046 235 L HA -0.207 4.144 4.340 0.018 0.000 0.208 235 L C 2.284 179.292 176.870 0.229 0.000 1.077 235 L CA 1.601 56.587 54.840 0.243 0.000 0.747 235 L CB -0.440 41.709 42.059 0.151 0.000 0.896 235 L HN 0.078 nan 8.230 nan 0.000 0.432 236 K N -1.156 119.374 120.400 0.217 0.000 2.097 236 K HA -0.225 4.106 4.320 0.018 0.000 0.205 236 K C 1.928 178.669 176.600 0.236 0.000 1.050 236 K CA 1.626 58.021 56.287 0.180 0.000 0.938 236 K CB -0.289 32.302 32.500 0.151 0.000 0.718 236 K HN 0.333 nan 8.250 nan 0.000 0.442 237 W N 1.862 123.272 121.300 0.184 0.000 2.402 237 W HA -0.086 4.591 4.660 0.028 0.000 0.286 237 W C 1.466 178.068 176.519 0.139 0.000 1.221 237 W CA 1.014 58.479 57.345 0.200 0.000 1.257 237 W CB 0.003 29.694 29.460 0.385 0.000 1.120 237 W HN -0.094 nan 8.180 nan 0.000 0.551 238 I N 0.477 121.276 120.570 0.381 0.000 2.163 238 I HA -0.303 3.878 4.170 0.018 0.000 0.240 238 I C 2.115 178.185 176.117 -0.078 0.000 1.081 238 I CA 1.715 63.110 61.300 0.159 0.000 1.353 238 I CB -0.673 37.489 38.000 0.271 0.000 1.054 238 I HN -0.152 nan 8.210 nan 0.000 0.407 239 D N 0.778 121.166 120.400 -0.019 0.000 2.133 239 D HA -0.180 4.471 4.640 0.018 0.000 0.195 239 D C 2.345 178.552 176.300 -0.154 0.000 0.997 239 D CA 1.296 55.250 54.000 -0.077 0.000 0.840 239 D CB -0.230 40.560 40.800 -0.017 0.000 0.947 239 D HN 0.260 nan 8.370 nan 0.000 0.452 240 R N 0.213 120.611 120.500 -0.169 0.000 2.075 240 R HA 0.007 4.358 4.340 0.018 0.000 0.232 240 R C 2.366 178.477 176.300 -0.316 0.000 1.126 240 R CA 1.123 57.096 56.100 -0.212 0.000 0.963 240 R CB -0.160 30.020 30.300 -0.200 0.000 0.858 240 R HN 0.055 nan 8.270 nan 0.000 0.435 241 S N 0.637 116.037 115.700 -0.500 0.000 2.447 241 S HA -0.039 4.442 4.470 0.018 0.000 0.233 241 S C 1.779 176.159 174.600 -0.366 0.000 1.006 241 S CA 1.023 58.912 58.200 -0.519 0.000 0.957 241 S CB 0.044 62.726 63.200 -0.863 0.000 0.773 241 S HN 0.274 nan 8.310 nan 0.000 0.507 242 M N 0.147 119.476 119.600 -0.451 0.000 2.501 242 M HA 0.135 4.626 4.480 0.018 0.000 0.261 242 M C 0.651 176.691 176.300 -0.433 0.000 1.129 242 M CA 0.719 55.562 55.300 -0.761 0.000 1.126 242 M CB 0.204 32.345 32.600 -0.765 0.000 1.359 242 M HN 0.064 nan 8.290 nan 0.000 0.471 243 K N 0.000 120.254 120.400 -0.244 0.000 2.780 243 K HA 0.000 4.331 4.320 0.018 0.000 0.191 243 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 243 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543