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 1zow_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNVGIKGFGA YAPEKIIDNA YFEQFLDTSD EWISKMTGIK ERHWADDDQD DATA SEQUENCE TSDLAYEASV KAIADAGIQP EDIDMIIVAT ATGDMPFPTV ANMLQERLGT DATA SEQUENCE GKVASMDQLA ACSGFMYSMI TAKQYVQSGD YHNILVVGAD KLSKITDLTD DATA SEQUENCE RSTAVLFGDG AGAVIIGEVS EGRGIISYEM GSDGTGGKHL YLDKDTGKLK DATA SEQUENCE MNGREVFKFA VRIMGDASTR VVEKANLTSD DIDLFIPHQA NIRIMESARE DATA SEQUENCE RLGISKDKMS VSVNKYGNTS AASIPLSIDQ ELKNGKLKDD DTIVLVGFGG DATA SEQUENCE GLTWGAMTIK WG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 N N 0.362 119.066 118.700 0.007 0.000 2.407 2 N HA 0.699 5.439 4.740 0.000 0.000 0.277 2 N C -1.671 173.837 175.510 -0.003 0.000 0.995 2 N CA -0.333 52.718 53.050 0.002 0.000 0.903 2 N CB 2.485 40.970 38.487 -0.003 0.000 1.218 2 N HN 0.484 nan 8.380 nan 0.000 0.487 3 V N 1.173 121.083 119.914 -0.007 0.000 2.459 3 V HA 0.947 5.067 4.120 0.000 0.000 0.295 3 V C 0.641 176.715 176.094 -0.033 0.000 1.029 3 V CA -0.378 61.912 62.300 -0.017 0.000 0.874 3 V CB 1.189 33.003 31.823 -0.016 0.000 0.985 3 V HN 0.802 nan 8.190 nan 0.000 0.438 4 G N 3.665 112.434 108.800 -0.052 0.000 2.753 4 G HA2 0.550 4.510 3.960 0.000 0.000 0.303 4 G HA3 0.550 4.510 3.960 0.000 0.000 0.303 4 G C -1.243 173.594 174.900 -0.105 0.000 1.242 4 G CA -0.770 44.281 45.100 -0.081 0.000 0.810 4 G HN 0.509 nan 8.290 nan 0.000 0.515 5 I N 1.756 122.220 120.570 -0.176 0.000 2.281 5 I HA 0.178 4.348 4.170 0.000 0.000 0.293 5 I C 1.061 177.045 176.117 -0.221 0.000 1.085 5 I CA -0.176 61.008 61.300 -0.193 0.000 1.257 5 I CB 1.366 39.194 38.000 -0.286 0.000 1.430 5 I HN 0.484 nan 8.210 nan 0.000 0.489 6 K N 4.238 124.571 120.400 -0.113 0.000 2.366 6 K HA 0.155 4.475 4.320 0.000 0.000 0.198 6 K C 0.858 177.426 176.600 -0.054 0.000 1.044 6 K CA 0.105 56.341 56.287 -0.086 0.000 0.973 6 K CB 0.292 32.768 32.500 -0.040 0.000 0.767 6 K HN 0.779 nan 8.250 nan 0.000 0.475 7 G N 0.743 109.534 108.800 -0.015 0.000 2.702 7 G HA2 0.456 4.416 3.960 0.000 0.000 0.296 7 G HA3 0.456 4.416 3.960 0.000 0.000 0.296 7 G C -2.177 172.824 174.900 0.168 0.000 1.463 7 G CA -0.680 44.455 45.100 0.059 0.000 0.890 7 G HN 0.052 nan 8.290 nan 0.000 0.534 8 F N 0.824 120.820 119.950 0.077 0.000 2.601 8 F HA 0.863 5.390 4.527 0.000 0.000 0.309 8 F C -0.134 175.736 175.800 0.117 0.000 1.089 8 F CA -0.137 57.950 58.000 0.144 0.000 0.940 8 F CB 2.356 41.532 39.000 0.293 0.000 1.273 8 F HN 1.005 nan 8.300 nan 0.000 0.450 9 G N 1.982 110.088 108.800 -1.158 0.000 2.698 9 G HA2 0.814 4.774 3.960 0.000 0.000 0.293 9 G HA3 0.814 4.774 3.960 0.000 0.000 0.293 9 G C -2.427 171.895 174.900 -0.964 0.000 1.437 9 G CA -0.364 44.236 45.100 -0.834 0.000 0.852 9 G HN 1.280 nan 8.290 nan 0.000 0.499 10 A N -0.152 122.381 122.820 -0.479 0.000 2.587 10 A HA 0.888 5.208 4.320 0.000 0.000 0.293 10 A C -2.067 175.482 177.584 -0.057 0.000 1.087 10 A CA -0.710 51.169 52.037 -0.263 0.000 0.692 10 A CB 1.976 20.885 19.000 -0.151 0.000 1.291 10 A HN 1.888 nan 8.150 nan 0.000 0.407 11 Y N 0.186 120.371 120.300 -0.192 0.000 2.513 11 Y HA 0.646 5.197 4.550 0.000 0.000 0.340 11 Y C -0.605 175.189 175.900 -0.177 0.000 1.055 11 Y CA -0.096 57.918 58.100 -0.142 0.000 1.020 11 Y CB 1.842 40.240 38.460 -0.102 0.000 1.301 11 Y HN 1.314 nan 8.280 nan 0.000 0.453 12 A N 7.522 129.764 122.820 -0.964 0.000 2.393 12 A HA 0.777 5.097 4.320 0.000 0.000 0.306 12 A C -2.917 174.125 177.584 -0.904 0.000 1.050 12 A CA -1.938 49.655 52.037 -0.739 0.000 0.724 12 A CB 1.366 19.911 19.000 -0.759 0.000 1.248 12 A HN 0.488 nan 8.150 nan 0.000 0.424 13 P HA -0.013 nan 4.420 nan 0.000 0.272 13 P C 0.462 177.808 177.300 0.077 0.000 1.248 13 P CA 0.044 63.119 63.100 -0.041 0.000 0.799 13 P CB 0.715 32.531 31.700 0.193 0.000 0.997 14 E N 1.301 121.581 120.200 0.134 0.000 2.046 14 E HA -0.147 4.204 4.350 0.000 0.000 0.190 14 E C 0.476 177.127 176.600 0.085 0.000 0.982 14 E CA 0.886 57.360 56.400 0.123 0.000 0.800 14 E CB -0.454 29.312 29.700 0.109 0.000 0.756 14 E HN 0.358 nan 8.360 nan 0.000 0.449 15 K N 1.525 121.967 120.400 0.070 0.000 2.402 15 K HA 0.078 4.398 4.320 0.000 0.000 0.279 15 K C -0.382 176.133 176.600 -0.142 0.000 1.082 15 K CA 0.033 56.311 56.287 -0.015 0.000 1.080 15 K CB 0.040 32.562 32.500 0.036 0.000 0.899 15 K HN 0.150 nan 8.250 nan 0.000 0.469 16 I N 6.296 126.706 120.570 -0.266 0.000 2.336 16 I HA 0.208 4.378 4.170 0.000 0.000 0.292 16 I C -0.079 175.778 176.117 -0.433 0.000 0.991 16 I CA -0.830 60.196 61.300 -0.456 0.000 1.227 16 I CB 1.229 38.971 38.000 -0.431 0.000 1.366 16 I HN 0.428 nan 8.210 nan 0.000 0.466 17 I N 5.638 125.881 120.570 -0.546 0.000 2.328 17 I HA 0.249 4.420 4.170 0.000 0.000 0.287 17 I C 0.053 175.941 176.117 -0.383 0.000 1.012 17 I CA -0.459 60.447 61.300 -0.657 0.000 1.195 17 I CB 0.868 38.164 38.000 -1.173 0.000 1.350 17 I HN 0.481 nan 8.210 nan 0.000 0.464 18 D N 4.685 124.935 120.400 -0.249 0.000 2.398 18 D HA 0.131 4.771 4.640 0.000 0.000 0.247 18 D C 1.047 177.370 176.300 0.038 0.000 1.227 18 D CA -0.215 53.730 54.000 -0.091 0.000 0.980 18 D CB 1.010 41.776 40.800 -0.056 0.000 1.106 18 D HN 0.418 nan 8.370 nan 0.000 0.493 19 N N -0.240 118.530 118.700 0.117 0.000 2.270 19 N HA -0.103 4.638 4.740 0.000 0.000 0.181 19 N C 1.580 177.246 175.510 0.259 0.000 1.016 19 N CA 0.640 53.852 53.050 0.270 0.000 0.870 19 N CB 0.080 38.668 38.487 0.168 0.000 0.979 19 N HN 0.378 nan 8.380 nan 0.000 0.431 20 A N 0.602 123.491 122.820 0.115 0.000 2.019 20 A HA -0.210 4.110 4.320 0.000 0.000 0.219 20 A C 1.872 179.460 177.584 0.007 0.000 1.164 20 A CA 0.948 53.018 52.037 0.056 0.000 0.644 20 A CB -0.850 18.157 19.000 0.012 0.000 0.805 20 A HN 0.517 nan 8.150 nan 0.000 0.449 21 Y N -0.182 120.018 120.300 -0.166 0.000 2.193 21 Y HA -0.254 4.296 4.550 0.000 0.000 0.285 21 Y C 1.601 177.280 175.900 -0.367 0.000 1.166 21 Y CA 1.926 59.827 58.100 -0.332 0.000 1.181 21 Y CB -0.474 37.670 38.460 -0.527 0.000 0.976 21 Y HN 0.305 nan 8.280 nan 0.000 0.520 22 F N 0.468 120.396 119.950 -0.038 0.000 2.502 22 F HA -0.041 4.486 4.527 0.001 0.000 0.298 22 F C 2.037 177.752 175.800 -0.141 0.000 1.111 22 F CA 1.157 59.144 58.000 -0.022 0.000 1.445 22 F CB -0.498 38.597 39.000 0.159 0.000 1.081 22 F HN 0.087 nan 8.300 nan 0.000 0.558 23 E N 0.053 120.214 120.200 -0.066 0.000 2.333 23 E HA -0.208 4.142 4.350 0.000 0.000 0.198 23 E C 1.821 178.268 176.600 -0.256 0.000 1.007 23 E CA 0.792 57.124 56.400 -0.113 0.000 0.845 23 E CB -0.216 29.431 29.700 -0.089 0.000 0.766 23 E HN 0.586 nan 8.360 nan 0.000 0.507 24 Q N -0.965 118.499 119.800 -0.559 0.000 2.311 24 Q HA -0.041 4.300 4.340 0.000 0.000 0.203 24 Q C 0.794 176.404 176.000 -0.650 0.000 0.954 24 Q CA 0.792 56.146 55.803 -0.749 0.000 0.885 24 Q CB 0.272 28.244 28.738 -1.277 0.000 0.963 24 Q HN 0.337 nan 8.270 nan 0.000 0.471 25 F N -0.960 118.941 119.950 -0.082 0.000 2.778 25 F HA 0.322 4.849 4.527 0.000 0.000 0.314 25 F C 0.463 176.266 175.800 0.006 0.000 1.073 25 F CA -0.201 57.782 58.000 -0.028 0.000 1.218 25 F CB 0.664 39.662 39.000 -0.004 0.000 1.037 25 F HN -0.181 nan 8.300 nan 0.000 0.594 26 L N -0.177 121.151 121.223 0.175 0.000 2.327 26 L HA 0.430 4.770 4.340 0.000 0.000 0.258 26 L C -1.006 175.857 176.870 -0.011 0.000 1.024 26 L CA -1.097 53.801 54.840 0.096 0.000 0.825 26 L CB 1.736 43.886 42.059 0.152 0.000 1.386 26 L HN -0.297 nan 8.230 nan 0.000 0.417 27 D N 1.612 121.957 120.400 -0.093 0.000 2.470 27 D HA 0.288 4.928 4.640 0.000 0.000 0.226 27 D C -0.552 175.560 176.300 -0.314 0.000 1.196 27 D CA 0.121 54.016 54.000 -0.175 0.000 0.979 27 D CB 0.245 40.928 40.800 -0.195 0.000 1.059 27 D HN 0.619 nan 8.370 nan 0.000 0.515 28 T N -0.571 113.871 114.554 -0.187 0.000 2.864 28 T HA 0.775 5.125 4.350 0.000 0.000 0.299 28 T C -0.425 174.285 174.700 0.015 0.000 1.166 28 T CA -0.857 61.157 62.100 -0.144 0.000 1.007 28 T CB 1.579 70.488 68.868 0.068 0.000 1.219 28 T HN 0.224 nan 8.240 nan 0.000 0.506 29 S N -0.431 115.359 115.700 0.150 0.000 2.607 29 S HA 0.489 4.959 4.470 0.000 0.000 0.273 29 S C 0.274 174.991 174.600 0.195 0.000 1.148 29 S CA -0.431 57.853 58.200 0.141 0.000 0.833 29 S CB 1.690 64.958 63.200 0.114 0.000 1.130 29 S HN 0.777 nan 8.310 nan 0.000 0.470 30 D N 0.541 121.018 120.400 0.129 0.000 2.144 30 D HA -0.087 4.553 4.640 0.000 0.000 0.200 30 D C 1.482 177.838 176.300 0.094 0.000 0.978 30 D CA 1.844 55.908 54.000 0.107 0.000 0.833 30 D CB -0.072 40.767 40.800 0.064 0.000 0.961 30 D HN 0.697 nan 8.370 nan 0.000 0.470 31 E N -0.825 119.433 120.200 0.097 0.000 2.051 31 E HA -0.132 4.218 4.350 0.000 0.000 0.192 31 E C 1.664 178.320 176.600 0.094 0.000 0.991 31 E CA 1.093 57.538 56.400 0.075 0.000 0.799 31 E CB -0.315 29.429 29.700 0.074 0.000 0.748 31 E HN 0.430 nan 8.360 nan 0.000 0.449 32 W N 1.247 122.538 121.300 -0.015 0.000 2.333 32 W HA -0.193 4.467 4.660 0.000 0.000 0.316 32 W C 1.835 178.336 176.519 -0.031 0.000 1.215 32 W CA 1.689 59.021 57.345 -0.022 0.000 1.278 32 W CB -0.345 29.104 29.460 -0.018 0.000 1.154 32 W HN -0.028 nan 8.180 nan 0.000 0.486 33 I N 0.083 120.698 120.570 0.076 0.000 2.226 33 I HA -0.356 3.814 4.170 0.000 0.000 0.245 33 I C 2.511 178.509 176.117 -0.198 0.000 1.100 33 I CA 1.717 62.932 61.300 -0.141 0.000 1.374 33 I CB -0.841 37.198 38.000 0.065 0.000 1.057 33 I HN -0.109 nan 8.210 nan 0.000 0.413 34 S N 0.322 115.964 115.700 -0.098 0.000 2.355 34 S HA -0.211 4.259 4.470 0.000 0.000 0.222 34 S C 2.016 176.530 174.600 -0.143 0.000 1.031 34 S CA 1.259 59.401 58.200 -0.097 0.000 0.993 34 S CB -0.229 62.942 63.200 -0.048 0.000 0.859 34 S HN 0.349 nan 8.310 nan 0.000 0.453 35 K N 0.448 120.750 120.400 -0.164 0.000 2.057 35 K HA -0.046 4.274 4.320 0.000 0.000 0.207 35 K C 1.960 178.404 176.600 -0.260 0.000 1.049 35 K CA 1.139 57.318 56.287 -0.179 0.000 0.931 35 K CB -0.097 32.310 32.500 -0.155 0.000 0.714 35 K HN 0.219 nan 8.250 nan 0.000 0.440 36 M N 0.044 119.386 119.600 -0.429 0.000 2.236 36 M HA -0.060 4.420 4.480 0.000 0.000 0.266 36 M C 2.174 178.279 176.300 -0.326 0.000 1.070 36 M CA 1.732 56.740 55.300 -0.487 0.000 1.137 36 M CB -0.685 31.369 32.600 -0.909 0.000 1.378 36 M HN 0.318 nan 8.290 nan 0.000 0.426 37 T N -4.635 109.751 114.554 -0.281 0.000 2.964 37 T HA 0.422 4.772 4.350 0.000 0.000 0.249 37 T C 1.496 176.123 174.700 -0.123 0.000 1.000 37 T CA 0.924 62.912 62.100 -0.188 0.000 0.992 37 T CB 0.489 69.240 68.868 -0.196 0.000 1.087 37 T HN 0.467 nan 8.240 nan 0.000 0.489 38 G N 1.759 110.490 108.800 -0.116 0.000 2.175 38 G HA2 -0.178 3.782 3.960 0.000 0.000 0.244 38 G HA3 -0.178 3.782 3.960 0.000 0.000 0.244 38 G C 0.023 174.883 174.900 -0.066 0.000 0.982 38 G CA 0.057 45.110 45.100 -0.079 0.000 0.641 38 G HN 0.683 nan 8.290 nan 0.000 0.527 39 I N 0.501 121.027 120.570 -0.073 0.000 2.474 39 I HA 0.335 4.505 4.170 0.000 0.000 0.287 39 I C 1.228 177.323 176.117 -0.037 0.000 1.048 39 I CA -0.458 60.811 61.300 -0.051 0.000 1.383 39 I CB 1.284 39.254 38.000 -0.050 0.000 1.412 39 I HN -0.146 nan 8.210 nan 0.000 0.531 40 K N 4.228 124.608 120.400 -0.034 0.000 2.387 40 K HA 0.192 4.513 4.320 0.000 0.000 0.197 40 K C 0.161 176.744 176.600 -0.029 0.000 1.127 40 K CA 0.542 56.812 56.287 -0.028 0.000 0.950 40 K CB 0.733 33.207 32.500 -0.045 0.000 1.017 40 K HN 0.813 nan 8.250 nan 0.000 0.519 41 E N 0.735 120.906 120.200 -0.048 0.000 2.423 41 E HA 0.385 4.735 4.350 0.000 0.000 0.280 41 E C -0.983 175.581 176.600 -0.060 0.000 1.030 41 E CA -0.981 55.367 56.400 -0.087 0.000 0.812 41 E CB 1.905 31.512 29.700 -0.153 0.000 1.313 41 E HN -0.132 nan 8.360 nan 0.000 0.456 42 R N 1.436 121.867 120.500 -0.116 0.000 2.739 42 R HA 0.432 4.772 4.340 0.000 0.000 0.271 42 R C -1.334 174.902 176.300 -0.107 0.000 1.010 42 R CA -0.711 55.406 56.100 0.028 0.000 0.897 42 R CB 0.965 31.329 30.300 0.107 0.000 1.236 42 R HN 0.726 nan 8.270 nan 0.000 0.466 43 H N 0.520 119.643 119.070 0.088 0.000 2.467 43 H HA 0.381 4.937 4.556 0.000 0.000 0.326 43 H C -0.731 174.779 175.328 0.303 0.000 1.094 43 H CA -0.258 55.846 56.048 0.093 0.000 1.253 43 H CB 1.465 31.302 29.762 0.126 0.000 1.439 43 H HN 0.370 nan 8.280 nan 0.000 0.479 44 W N 0.993 122.354 121.300 0.102 0.000 2.702 44 W HA 0.472 5.133 4.660 0.001 0.000 0.331 44 W C -0.099 176.463 176.519 0.071 0.000 1.049 44 W CA -1.253 56.140 57.345 0.079 0.000 1.230 44 W CB 1.269 30.747 29.460 0.029 0.000 1.408 44 W HN 0.594 nan 8.180 nan 0.000 0.492 45 A N 3.036 126.020 122.820 0.273 0.000 2.407 45 A HA 0.331 4.652 4.320 0.000 0.000 0.248 45 A C 0.351 178.017 177.584 0.138 0.000 1.082 45 A CA -0.227 51.919 52.037 0.181 0.000 0.785 45 A CB 0.167 19.246 19.000 0.132 0.000 1.020 45 A HN 0.557 nan 8.150 nan 0.000 0.489 46 D N 0.936 121.407 120.400 0.118 0.000 2.362 46 D HA 0.013 4.653 4.640 0.000 0.000 0.238 46 D C 0.329 176.662 176.300 0.054 0.000 1.212 46 D CA -0.098 53.953 54.000 0.086 0.000 0.902 46 D CB 0.508 41.353 40.800 0.075 0.000 1.180 46 D HN 0.519 nan 8.370 nan 0.000 0.445 47 D N 0.094 120.517 120.400 0.038 0.000 2.221 47 D HA -0.150 4.490 4.640 0.000 0.000 0.204 47 D C 0.980 177.283 176.300 0.006 0.000 0.982 47 D CA 1.069 55.077 54.000 0.014 0.000 0.857 47 D CB -0.052 40.755 40.800 0.011 0.000 0.934 47 D HN 0.487 nan 8.370 nan 0.000 0.475 48 D N -0.446 119.962 120.400 0.013 0.000 2.388 48 D HA -0.031 4.609 4.640 0.000 0.000 0.221 48 D C 0.115 176.418 176.300 0.004 0.000 1.133 48 D CA -0.153 53.849 54.000 0.002 0.000 0.831 48 D CB -0.405 40.395 40.800 0.001 0.000 0.962 48 D HN 0.076 nan 8.370 nan 0.000 0.502 49 Q N 0.760 120.572 119.800 0.018 0.000 2.401 49 Q HA 0.207 4.548 4.340 0.000 0.000 0.260 49 Q C -1.155 174.859 176.000 0.024 0.000 1.034 49 Q CA -0.637 55.183 55.803 0.029 0.000 0.737 49 Q CB 1.012 29.792 28.738 0.069 0.000 1.227 49 Q HN 0.001 nan 8.270 nan 0.000 0.488 50 D N 0.795 121.197 120.400 0.004 0.000 2.506 50 D HA 0.193 4.833 4.640 0.000 0.000 0.272 50 D C 0.789 177.095 176.300 0.009 0.000 1.214 50 D CA -0.148 53.850 54.000 -0.003 0.000 1.067 50 D CB 1.690 42.477 40.800 -0.022 0.000 1.117 50 D HN 0.454 nan 8.370 nan 0.000 0.578 51 T N -0.378 114.176 114.554 0.001 0.000 2.699 51 T HA -0.174 4.176 4.350 0.000 0.000 0.268 51 T C 1.855 176.564 174.700 0.015 0.000 1.036 51 T CA 2.097 64.203 62.100 0.010 0.000 1.147 51 T CB -0.317 68.549 68.868 -0.004 0.000 0.862 51 T HN 0.494 nan 8.240 nan 0.000 0.446 52 S N 1.869 117.572 115.700 0.004 0.000 2.399 52 S HA -0.166 4.304 4.470 0.000 0.000 0.231 52 S C 1.637 176.253 174.600 0.027 0.000 1.022 52 S CA 1.132 59.338 58.200 0.011 0.000 0.983 52 S CB -0.411 62.785 63.200 -0.008 0.000 0.803 52 S HN 0.444 nan 8.310 nan 0.000 0.480 53 D N 1.974 122.380 120.400 0.010 0.000 2.144 53 D HA 0.030 4.670 4.640 0.000 0.000 0.200 53 D C 2.056 178.356 176.300 -0.001 0.000 0.978 53 D CA 1.043 55.046 54.000 0.005 0.000 0.833 53 D CB -0.261 40.531 40.800 -0.014 0.000 0.961 53 D HN 0.414 nan 8.370 nan 0.000 0.470 54 L N 0.939 122.179 121.223 0.027 0.000 2.056 54 L HA -0.096 4.244 4.340 0.000 0.000 0.207 54 L C 2.692 179.566 176.870 0.008 0.000 1.078 54 L CA 0.969 55.843 54.840 0.058 0.000 0.749 54 L CB -0.540 41.611 42.059 0.153 0.000 0.901 54 L HN -0.052 nan 8.230 nan 0.000 0.433 55 A N -0.412 122.422 122.820 0.023 0.000 1.933 55 A HA -0.286 4.034 4.320 0.000 0.000 0.218 55 A C 2.230 179.808 177.584 -0.010 0.000 1.175 55 A CA 1.597 53.640 52.037 0.010 0.000 0.628 55 A CB -0.886 18.130 19.000 0.027 0.000 0.814 55 A HN 0.475 nan 8.150 nan 0.000 0.444 56 Y N 0.900 121.140 120.300 -0.100 0.000 2.145 56 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 56 Y C 2.349 178.155 175.900 -0.156 0.000 1.145 56 Y CA 2.198 60.230 58.100 -0.113 0.000 1.148 56 Y CB -0.122 38.270 38.460 -0.114 0.000 0.981 56 Y HN 0.333 nan 8.280 nan 0.000 0.507 57 E N 0.349 120.385 120.200 -0.274 0.000 2.085 57 E HA -0.220 4.130 4.350 0.000 0.000 0.194 57 E C 2.414 178.829 176.600 -0.307 0.000 0.994 57 E CA 1.266 57.402 56.400 -0.439 0.000 0.801 57 E CB -0.803 28.343 29.700 -0.923 0.000 0.743 57 E HN 0.586 nan 8.360 nan 0.000 0.453 58 A N 0.977 123.683 122.820 -0.191 0.000 1.930 58 A HA -0.115 4.205 4.320 0.000 0.000 0.217 58 A C 2.512 179.972 177.584 -0.206 0.000 1.175 58 A CA 1.616 53.559 52.037 -0.157 0.000 0.627 58 A CB -0.437 18.487 19.000 -0.126 0.000 0.815 58 A HN 0.172 nan 8.150 nan 0.000 0.443 59 S N -0.155 115.416 115.700 -0.215 0.000 2.356 59 S HA -0.177 4.293 4.470 0.000 0.000 0.223 59 S C 2.061 176.517 174.600 -0.240 0.000 1.032 59 S CA 1.757 59.838 58.200 -0.199 0.000 1.005 59 S CB -0.846 62.251 63.200 -0.172 0.000 0.867 59 S HN 0.879 nan 8.310 nan 0.000 0.449 60 V N 0.620 120.305 119.914 -0.381 0.000 2.469 60 V HA -0.137 3.984 4.120 0.000 0.000 0.251 60 V C 1.816 177.795 176.094 -0.192 0.000 1.064 60 V CA 1.565 63.668 62.300 -0.327 0.000 1.066 60 V CB -0.744 30.801 31.823 -0.464 0.000 0.667 60 V HN 0.344 nan 8.190 nan 0.000 0.461 61 K N 1.107 121.398 120.400 -0.181 0.000 2.103 61 K HA 0.157 4.478 4.320 0.000 0.000 0.204 61 K C 2.431 178.974 176.600 -0.094 0.000 1.052 61 K CA 1.315 57.532 56.287 -0.116 0.000 0.945 61 K CB -0.411 32.020 32.500 -0.114 0.000 0.722 61 K HN 0.567 nan 8.250 nan 0.000 0.443 62 A N 1.346 124.090 122.820 -0.126 0.000 1.968 62 A HA -0.079 4.241 4.320 0.000 0.000 0.217 62 A C 2.053 179.614 177.584 -0.038 0.000 1.169 62 A CA 1.014 53.004 52.037 -0.078 0.000 0.638 62 A CB -0.448 18.498 19.000 -0.090 0.000 0.812 62 A HN 0.141 nan 8.150 nan 0.000 0.446 63 I N -0.368 120.166 120.570 -0.060 0.000 2.252 63 I HA -0.242 3.928 4.170 0.000 0.000 0.245 63 I C 2.945 179.047 176.117 -0.026 0.000 1.102 63 I CA 1.000 62.275 61.300 -0.042 0.000 1.385 63 I CB -0.249 37.716 38.000 -0.058 0.000 1.064 63 I HN 0.348 nan 8.210 nan 0.000 0.414 64 A N 0.218 123.019 122.820 -0.032 0.000 1.898 64 A HA -0.292 4.028 4.320 0.000 0.000 0.216 64 A C 1.982 179.571 177.584 0.008 0.000 1.181 64 A CA 2.258 54.287 52.037 -0.013 0.000 0.620 64 A CB -0.747 18.243 19.000 -0.017 0.000 0.819 64 A HN 0.439 nan 8.150 nan 0.000 0.442 65 D N -0.440 119.971 120.400 0.018 0.000 2.178 65 D HA 0.017 4.658 4.640 0.000 0.000 0.201 65 D C 1.772 178.096 176.300 0.040 0.000 0.980 65 D CA 1.267 55.299 54.000 0.052 0.000 0.842 65 D CB -0.096 40.763 40.800 0.099 0.000 0.948 65 D HN 0.362 nan 8.370 nan 0.000 0.472 66 A N -0.620 122.212 122.820 0.021 0.000 2.178 66 A HA 0.399 4.719 4.320 0.000 0.000 0.211 66 A C 1.780 179.367 177.584 0.005 0.000 1.157 66 A CA 0.823 52.865 52.037 0.009 0.000 0.780 66 A CB -0.509 18.493 19.000 0.003 0.000 0.828 66 A HN 0.380 nan 8.150 nan 0.000 0.476 67 G N 0.100 108.904 108.800 0.006 0.000 2.273 67 G HA2 -0.244 3.717 3.960 0.000 0.000 0.280 67 G HA3 -0.244 3.717 3.960 0.000 0.000 0.280 67 G C 0.138 175.038 174.900 0.000 0.000 1.047 67 G CA 0.743 45.845 45.100 0.004 0.000 0.869 67 G HN 1.367 nan 8.290 nan 0.000 0.502 68 I N -4.813 115.756 120.570 -0.002 0.000 3.133 68 I HA 0.878 5.048 4.170 0.000 0.000 0.311 68 I C -0.122 175.992 176.117 -0.004 0.000 1.072 68 I CA -1.639 59.660 61.300 -0.002 0.000 1.015 68 I CB 1.527 39.528 38.000 0.001 0.000 1.233 68 I HN -0.096 nan 8.210 nan 0.000 0.473 69 Q N 1.451 121.250 119.800 -0.002 0.000 2.215 69 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 69 Q C -2.099 173.900 176.000 -0.000 0.000 0.972 69 Q CA -2.288 53.514 55.803 -0.002 0.000 0.889 69 Q CB 1.280 30.018 28.738 -0.000 0.000 1.281 69 Q HN 0.398 nan 8.270 nan 0.000 0.456 70 P HA -0.200 nan 4.420 nan 0.000 0.216 70 P C 0.941 178.245 177.300 0.008 0.000 1.150 70 P CA 1.429 64.531 63.100 0.003 0.000 0.837 70 P CB 0.302 32.007 31.700 0.009 0.000 0.786 71 E N -0.301 119.903 120.200 0.007 0.000 2.267 71 E HA -0.224 4.126 4.350 0.000 0.000 0.197 71 E C 0.957 177.563 176.600 0.011 0.000 0.998 71 E CA 1.232 57.637 56.400 0.008 0.000 0.830 71 E CB -1.092 28.611 29.700 0.005 0.000 0.751 71 E HN 0.316 nan 8.360 nan 0.000 0.491 72 D N 1.218 121.625 120.400 0.011 0.000 2.269 72 D HA 0.036 4.676 4.640 0.000 0.000 0.208 72 D C 0.837 177.157 176.300 0.032 0.000 0.963 72 D CA 0.368 54.379 54.000 0.017 0.000 0.864 72 D CB 0.007 40.815 40.800 0.012 0.000 0.936 72 D HN 0.272 nan 8.370 nan 0.000 0.505 73 I N 2.429 123.014 120.570 0.025 0.000 2.587 73 I HA -0.089 4.082 4.170 0.000 0.000 0.284 73 I C 0.694 176.837 176.117 0.043 0.000 1.134 73 I CA 0.068 61.385 61.300 0.028 0.000 1.410 73 I CB 0.637 38.643 38.000 0.011 0.000 1.392 73 I HN -0.142 nan 8.210 nan 0.000 0.545 74 D N 5.972 126.416 120.400 0.073 0.000 2.402 74 D HA 0.237 4.877 4.640 0.000 0.000 0.216 74 D C 0.042 176.417 176.300 0.124 0.000 1.128 74 D CA -0.090 53.978 54.000 0.113 0.000 0.833 74 D CB 0.601 41.493 40.800 0.153 0.000 0.971 74 D HN 0.461 nan 8.370 nan 0.000 0.503 75 M N 0.189 119.795 119.600 0.010 0.000 2.624 75 M HA 0.343 4.823 4.480 0.000 0.000 0.286 75 M C -2.352 173.882 176.300 -0.109 0.000 1.095 75 M CA -0.549 54.683 55.300 -0.113 0.000 0.865 75 M CB 1.796 34.187 32.600 -0.349 0.000 1.762 75 M HN -0.160 nan 8.290 nan 0.000 0.527 76 I N 4.704 125.205 120.570 -0.114 0.000 2.499 76 I HA 0.521 4.691 4.170 0.000 0.000 0.288 76 I C -1.234 174.829 176.117 -0.091 0.000 1.048 76 I CA -0.632 60.622 61.300 -0.078 0.000 1.062 76 I CB 2.159 40.135 38.000 -0.039 0.000 1.238 76 I HN 0.577 nan 8.210 nan 0.000 0.426 77 I N 6.728 127.252 120.570 -0.077 0.000 2.439 77 I HA 0.403 4.573 4.170 0.000 0.000 0.285 77 I C -0.794 175.311 176.117 -0.019 0.000 1.021 77 I CA -0.819 60.443 61.300 -0.064 0.000 1.091 77 I CB 2.091 40.038 38.000 -0.089 0.000 1.242 77 I HN 0.138 nan 8.210 nan 0.000 0.439 78 V N 5.281 125.193 119.914 -0.002 0.000 2.384 78 V HA 0.612 4.733 4.120 0.000 0.000 0.287 78 V C 0.329 176.441 176.094 0.030 0.000 1.020 78 V CA -0.557 61.758 62.300 0.026 0.000 0.850 78 V CB 1.647 33.482 31.823 0.020 0.000 0.987 78 V HN 0.810 nan 8.190 nan 0.000 0.436 79 A N 3.711 126.569 122.820 0.062 0.000 2.252 79 A HA 0.799 5.119 4.320 0.000 0.000 0.309 79 A C 0.009 177.616 177.584 0.038 0.000 1.285 79 A CA -0.264 51.803 52.037 0.050 0.000 0.900 79 A CB 1.017 20.072 19.000 0.091 0.000 1.157 79 A HN 0.821 nan 8.150 nan 0.000 0.536 80 T N 0.540 115.096 114.554 0.003 0.000 2.853 80 T HA 0.571 4.921 4.350 0.000 0.000 0.311 80 T C 0.097 174.779 174.700 -0.030 0.000 1.307 80 T CA 0.439 62.533 62.100 -0.010 0.000 1.019 80 T CB 1.501 70.366 68.868 -0.005 0.000 1.264 80 T HN 1.309 nan 8.240 nan 0.000 0.497 81 A N 1.397 124.191 122.820 -0.043 0.000 2.469 81 A HA 0.415 4.736 4.320 0.000 0.000 0.245 81 A C 1.008 178.560 177.584 -0.054 0.000 1.221 81 A CA 0.712 52.717 52.037 -0.054 0.000 0.946 81 A CB 0.130 19.086 19.000 -0.072 0.000 1.049 81 A HN 1.057 nan 8.150 nan 0.000 0.529 82 T N -2.534 111.992 114.554 -0.047 0.000 3.633 82 T HA 0.471 4.821 4.350 0.000 0.000 0.278 82 T C 0.619 175.296 174.700 -0.038 0.000 0.991 82 T CA 0.248 62.317 62.100 -0.051 0.000 1.036 82 T CB 0.012 68.843 68.868 -0.062 0.000 1.148 82 T HN 0.474 nan 8.240 nan 0.000 0.501 83 G N 0.838 109.620 108.800 -0.030 0.000 2.491 83 G HA2 0.265 4.225 3.960 0.000 0.000 0.238 83 G HA3 0.265 4.225 3.960 0.000 0.000 0.238 83 G C 0.486 175.364 174.900 -0.036 0.000 1.277 83 G CA -0.407 44.678 45.100 -0.025 0.000 0.851 83 G HN 0.251 nan 8.290 nan 0.000 0.573 84 D N 0.859 121.236 120.400 -0.039 0.000 2.154 84 D HA -0.136 4.504 4.640 0.000 0.000 0.190 84 D C 1.207 177.464 176.300 -0.072 0.000 1.003 84 D CA 1.592 55.560 54.000 -0.053 0.000 0.849 84 D CB -0.029 40.739 40.800 -0.054 0.000 0.942 84 D HN 0.440 nan 8.370 nan 0.000 0.446 85 M N -2.070 117.482 119.600 -0.080 0.000 2.622 85 M HA 0.247 4.727 4.480 0.000 0.000 0.276 85 M C -2.070 174.185 176.300 -0.075 0.000 1.265 85 M CA -1.594 53.634 55.300 -0.121 0.000 0.850 85 M CB 2.861 35.327 32.600 -0.223 0.000 1.720 85 M HN -0.329 nan 8.290 nan 0.000 0.465 86 P HA 0.007 nan 4.420 nan 0.000 0.219 86 P C -0.608 176.830 177.300 0.229 0.000 1.150 86 P CA 1.425 64.587 63.100 0.103 0.000 0.814 86 P CB 0.006 31.822 31.700 0.192 0.000 0.787 87 F N -2.693 117.249 119.950 -0.014 0.000 2.622 87 F HA 0.670 5.197 4.527 0.001 0.000 0.318 87 F C -3.380 172.411 175.800 -0.013 0.000 1.135 87 F CA -3.563 54.429 58.000 -0.013 0.000 1.015 87 F CB -0.466 38.527 39.000 -0.012 0.000 1.275 87 F HN -0.366 nan 8.300 nan 0.000 0.457 88 P HA 0.290 nan 4.420 nan 0.000 0.269 88 P C -0.036 177.278 177.300 0.023 0.000 1.215 88 P CA -0.162 62.971 63.100 0.054 0.000 0.780 88 P CB 0.843 32.550 31.700 0.012 0.000 0.898 89 T N -2.282 112.300 114.554 0.046 0.000 2.824 89 T HA 0.181 4.532 4.350 0.000 0.000 0.277 89 T C 1.263 175.967 174.700 0.008 0.000 0.975 89 T CA -0.697 61.419 62.100 0.027 0.000 0.966 89 T CB 0.218 69.107 68.868 0.035 0.000 1.054 89 T HN 0.001 nan 8.240 nan 0.000 0.533 90 V N 1.253 121.169 119.914 0.004 0.000 2.407 90 V HA -0.111 4.010 4.120 0.000 0.000 0.248 90 V C 3.116 179.216 176.094 0.010 0.000 1.055 90 V CA 2.238 64.540 62.300 0.004 0.000 1.049 90 V CB -1.677 30.149 31.823 0.006 0.000 0.662 90 V HN 1.063 nan 8.190 nan 0.000 0.455 91 A N 0.553 123.378 122.820 0.008 0.000 1.933 91 A HA -0.225 4.096 4.320 0.000 0.000 0.218 91 A C 2.064 179.651 177.584 0.006 0.000 1.175 91 A CA 2.002 54.041 52.037 0.004 0.000 0.628 91 A CB -0.627 18.369 19.000 -0.008 0.000 0.814 91 A HN 0.604 nan 8.150 nan 0.000 0.444 92 N N -0.229 118.477 118.700 0.009 0.000 2.188 92 N HA -0.105 4.635 4.740 0.000 0.000 0.184 92 N C 1.689 177.204 175.510 0.008 0.000 1.018 92 N CA 1.677 54.734 53.050 0.011 0.000 0.858 92 N CB -0.468 38.031 38.487 0.021 0.000 0.989 92 N HN 0.568 nan 8.380 nan 0.000 0.426 93 M N 0.236 119.838 119.600 0.005 0.000 2.229 93 M HA -0.017 4.464 4.480 0.000 0.000 0.264 93 M C 1.919 178.227 176.300 0.012 0.000 1.063 93 M CA 0.991 56.289 55.300 -0.003 0.000 1.114 93 M CB -0.155 32.437 32.600 -0.015 0.000 1.387 93 M HN 0.046 nan 8.290 nan 0.000 0.420 94 L N -0.277 120.965 121.223 0.031 0.000 2.093 94 L HA -0.190 4.150 4.340 0.000 0.000 0.208 94 L C 2.811 179.712 176.870 0.051 0.000 1.085 94 L CA 0.951 55.830 54.840 0.065 0.000 0.755 94 L CB -0.760 41.332 42.059 0.055 0.000 0.904 94 L HN 0.405 nan 8.230 nan 0.000 0.435 95 Q N 0.825 120.640 119.800 0.026 0.000 2.061 95 Q HA -0.293 4.048 4.340 0.000 0.000 0.204 95 Q C 1.913 177.926 176.000 0.021 0.000 0.984 95 Q CA 2.198 58.012 55.803 0.019 0.000 0.846 95 Q CB -0.041 28.703 28.738 0.010 0.000 0.902 95 Q HN 0.593 nan 8.270 nan 0.000 0.421 96 E N -0.192 120.016 120.200 0.014 0.000 2.016 96 E HA -0.155 4.195 4.350 0.000 0.000 0.190 96 E C 2.196 178.803 176.600 0.012 0.000 0.985 96 E CA 0.544 56.947 56.400 0.006 0.000 0.802 96 E CB -0.006 29.689 29.700 -0.008 0.000 0.762 96 E HN 0.291 nan 8.360 nan 0.000 0.448 97 R N 0.088 120.593 120.500 0.008 0.000 2.117 97 R HA -0.124 4.217 4.340 0.000 0.000 0.243 97 R C 2.451 178.831 176.300 0.134 0.000 1.143 97 R CA 1.247 57.348 56.100 0.002 0.000 0.968 97 R CB -0.274 29.977 30.300 -0.081 0.000 0.863 97 R HN 0.309 nan 8.270 nan 0.000 0.444 98 L N -0.514 120.805 121.223 0.160 0.000 2.554 98 L HA 0.132 4.473 4.340 0.000 0.000 0.226 98 L C 1.077 177.995 176.870 0.080 0.000 1.137 98 L CA 0.398 55.329 54.840 0.153 0.000 0.863 98 L CB -0.033 42.076 42.059 0.083 0.000 0.985 98 L HN 0.417 nan 8.230 nan 0.000 0.451 99 G N 1.276 110.110 108.800 0.056 0.000 2.246 99 G HA2 -0.294 3.666 3.960 0.000 0.000 0.273 99 G HA3 -0.294 3.666 3.960 0.000 0.000 0.273 99 G C 0.412 175.327 174.900 0.024 0.000 1.055 99 G CA 0.474 45.594 45.100 0.033 0.000 0.851 99 G HN 0.421 nan 8.290 nan 0.000 0.500 100 T N -2.117 112.450 114.554 0.023 0.000 2.814 100 T HA 0.707 5.057 4.350 0.000 0.000 0.284 100 T C 1.377 176.086 174.700 0.014 0.000 0.998 100 T CA 0.229 62.339 62.100 0.016 0.000 0.935 100 T CB 1.619 70.496 68.868 0.015 0.000 1.167 100 T HN 1.409 nan 8.240 nan 0.000 0.545 101 G N -0.581 108.226 108.800 0.013 0.000 2.653 101 G HA2 0.310 4.270 3.960 0.000 0.000 0.265 101 G HA3 0.310 4.270 3.960 0.000 0.000 0.265 101 G C -0.190 174.717 174.900 0.012 0.000 1.237 101 G CA -1.006 44.101 45.100 0.011 0.000 0.946 101 G HN 0.764 nan 8.290 nan 0.000 0.522 102 K N 0.368 120.774 120.400 0.011 0.000 3.233 102 K HA 0.152 4.472 4.320 0.000 0.000 0.283 102 K C 0.823 177.431 176.600 0.013 0.000 1.209 102 K CA -0.385 55.908 56.287 0.010 0.000 1.197 102 K CB -0.494 32.011 32.500 0.009 0.000 1.431 102 K HN 0.382 nan 8.250 nan 0.000 0.326 103 V N -1.484 118.438 119.914 0.014 0.000 3.185 103 V HA 0.315 4.435 4.120 0.000 0.000 0.305 103 V C 0.566 176.661 176.094 0.002 0.000 1.090 103 V CA -1.147 61.164 62.300 0.018 0.000 1.107 103 V CB 0.734 32.568 31.823 0.019 0.000 1.061 103 V HN 0.334 nan 8.190 nan 0.000 0.480 104 A N 3.372 126.190 122.820 -0.004 0.000 2.520 104 A HA 0.556 4.877 4.320 0.000 0.000 0.245 104 A C 0.632 178.171 177.584 -0.074 0.000 1.072 104 A CA 0.499 52.510 52.037 -0.044 0.000 0.761 104 A CB -0.612 18.335 19.000 -0.087 0.000 1.004 104 A HN 2.115 nan 8.150 nan 0.000 0.499 105 S N 3.186 118.852 115.700 -0.056 0.000 2.572 105 S HA 0.765 5.235 4.470 0.000 0.000 0.274 105 S C -0.627 173.950 174.600 -0.039 0.000 1.150 105 S CA -0.716 57.452 58.200 -0.053 0.000 0.944 105 S CB 1.540 64.724 63.200 -0.026 0.000 1.071 105 S HN 1.544 nan 8.310 nan 0.000 0.479 106 M N 0.602 120.175 119.600 -0.045 0.000 2.578 106 M HA 0.681 5.161 4.480 0.000 0.000 0.276 106 M C -2.350 173.940 176.300 -0.017 0.000 1.245 106 M CA -0.396 54.890 55.300 -0.024 0.000 0.871 106 M CB 1.338 33.921 32.600 -0.028 0.000 1.722 106 M HN 0.466 nan 8.290 nan 0.000 0.473 107 D N 1.734 122.133 120.400 -0.002 0.000 2.181 107 D HA 0.590 5.230 4.640 0.000 0.000 0.248 107 D C -0.821 175.478 176.300 -0.001 0.000 1.020 107 D CA 0.091 54.091 54.000 0.001 0.000 0.891 107 D CB 1.555 42.360 40.800 0.007 0.000 1.187 107 D HN 0.486 nan 8.370 nan 0.000 0.443 108 Q N 1.165 120.963 119.800 -0.004 0.000 2.340 108 Q HA 0.463 4.803 4.340 0.000 0.000 0.268 108 Q C -0.893 175.086 176.000 -0.034 0.000 1.031 108 Q CA -0.936 54.862 55.803 -0.009 0.000 0.804 108 Q CB 2.503 31.246 28.738 0.008 0.000 1.286 108 Q HN 0.205 nan 8.270 nan 0.000 0.448 109 L N 1.796 122.986 121.223 -0.054 0.000 2.276 109 L HA 0.597 4.937 4.340 0.000 0.000 0.286 109 L C 0.086 176.855 176.870 -0.168 0.000 1.024 109 L CA -0.102 54.686 54.840 -0.086 0.000 0.826 109 L CB 0.883 42.907 42.059 -0.057 0.000 1.211 109 L HN 0.851 nan 8.230 nan 0.000 0.422 110 A N 2.783 125.462 122.820 -0.235 0.000 2.579 110 A HA 0.654 4.974 4.320 0.000 0.000 0.254 110 A C 0.889 178.311 177.584 -0.271 0.000 0.873 110 A CA 0.412 52.210 52.037 -0.397 0.000 1.106 110 A CB 0.208 18.649 19.000 -0.932 0.000 1.222 110 A HN 1.030 nan 8.150 nan 0.000 0.470 111 A N -1.109 121.612 122.820 -0.165 0.000 5.684 111 A HA -0.360 3.961 4.320 0.000 0.000 0.306 111 A C 1.722 179.209 177.584 -0.161 0.000 1.885 111 A CA 1.314 53.273 52.037 -0.131 0.000 0.721 111 A CB -2.015 16.927 19.000 -0.096 0.000 1.295 111 A HN 1.491 nan 8.150 nan 0.000 0.386 112 C N -0.259 118.906 119.300 -0.225 0.000 2.409 112 C HA 0.110 4.570 4.460 0.000 0.000 0.288 112 C C 2.749 177.577 174.990 -0.271 0.000 1.395 112 C CA 1.300 60.094 59.018 -0.373 0.000 1.792 112 C CB -1.627 25.609 27.740 -0.841 0.000 1.847 112 C HN 0.700 nan 8.230 nan 0.000 0.534 113 S N 0.588 116.192 115.700 -0.160 0.000 2.593 113 S HA 0.108 4.578 4.470 0.000 0.000 0.217 113 S C 2.018 176.623 174.600 0.008 0.000 0.966 113 S CA 0.642 58.834 58.200 -0.014 0.000 0.914 113 S CB -0.113 63.121 63.200 0.058 0.000 0.776 113 S HN 0.755 nan 8.310 nan 0.000 0.523 114 G N 1.482 110.238 108.800 -0.073 0.000 2.469 114 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 114 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 114 G C 1.127 176.101 174.900 0.123 0.000 1.150 114 G CA 0.737 45.819 45.100 -0.030 0.000 0.763 114 G HN 0.516 nan 8.290 nan 0.000 0.561 115 F N 1.107 121.068 119.950 0.017 0.000 2.126 115 F HA -0.011 4.516 4.527 0.001 0.000 0.299 115 F C 2.837 178.685 175.800 0.080 0.000 1.096 115 F CA 1.594 59.623 58.000 0.048 0.000 1.255 115 F CB -0.167 38.867 39.000 0.056 0.000 0.997 115 F HN 0.073 nan 8.300 nan 0.000 0.479 116 M N -1.734 117.953 119.600 0.146 0.000 2.132 116 M HA -0.257 4.224 4.480 0.000 0.000 0.263 116 M C 2.212 178.532 176.300 0.034 0.000 1.065 116 M CA 1.822 57.163 55.300 0.068 0.000 1.122 116 M CB -0.915 31.796 32.600 0.184 0.000 1.365 116 M HN 0.169 nan 8.290 nan 0.000 0.411 117 Y N 0.223 120.475 120.300 -0.080 0.000 2.128 117 Y HA -0.262 4.289 4.550 0.000 0.000 0.284 117 Y C 2.814 178.628 175.900 -0.144 0.000 1.154 117 Y CA 1.526 59.563 58.100 -0.105 0.000 1.149 117 Y CB -0.158 38.261 38.460 -0.070 0.000 0.976 117 Y HN 0.229 nan 8.280 nan 0.000 0.505 118 S N -0.188 115.534 115.700 0.036 0.000 2.383 118 S HA -0.193 4.278 4.470 0.000 0.000 0.227 118 S C 1.911 176.409 174.600 -0.169 0.000 1.026 118 S CA 1.294 59.455 58.200 -0.064 0.000 0.981 118 S CB -0.293 62.869 63.200 -0.063 0.000 0.818 118 S HN 0.412 nan 8.310 nan 0.000 0.472 119 M N 0.696 120.131 119.600 -0.275 0.000 2.175 119 M HA -0.019 4.461 4.480 0.000 0.000 0.264 119 M C 1.941 178.100 176.300 -0.236 0.000 1.063 119 M CA 1.336 56.460 55.300 -0.294 0.000 1.119 119 M CB -0.600 31.779 32.600 -0.369 0.000 1.377 119 M HN 0.271 nan 8.290 nan 0.000 0.415 120 I N -0.320 120.083 120.570 -0.279 0.000 2.226 120 I HA -0.260 3.910 4.170 0.000 0.000 0.245 120 I C 2.296 178.230 176.117 -0.305 0.000 1.100 120 I CA 1.326 62.381 61.300 -0.409 0.000 1.374 120 I CB -0.692 36.928 38.000 -0.633 0.000 1.057 120 I HN 0.308 nan 8.210 nan 0.000 0.413 121 T N 0.930 115.365 114.554 -0.198 0.000 2.684 121 T HA -0.184 4.166 4.350 0.000 0.000 0.267 121 T C 2.091 176.785 174.700 -0.010 0.000 1.036 121 T CA 1.542 63.585 62.100 -0.095 0.000 1.148 121 T CB -0.366 68.492 68.868 -0.016 0.000 0.863 121 T HN 0.487 nan 8.240 nan 0.000 0.436 122 A N 1.630 124.422 122.820 -0.047 0.000 1.940 122 A HA -0.168 4.152 4.320 0.000 0.000 0.219 122 A C 2.216 179.784 177.584 -0.027 0.000 1.176 122 A CA 2.107 54.124 52.037 -0.034 0.000 0.631 122 A CB -0.616 18.324 19.000 -0.100 0.000 0.814 122 A HN 0.518 nan 8.150 nan 0.000 0.446 123 K N -0.770 119.576 120.400 -0.091 0.000 2.063 123 K HA -0.234 4.086 4.320 0.000 0.000 0.208 123 K C 2.106 178.665 176.600 -0.068 0.000 1.048 123 K CA 1.673 57.906 56.287 -0.089 0.000 0.928 123 K CB -0.159 32.253 32.500 -0.147 0.000 0.713 123 K HN 0.462 nan 8.250 nan 0.000 0.442 124 Q N -0.447 119.289 119.800 -0.106 0.000 2.124 124 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 124 Q C 2.046 177.962 176.000 -0.140 0.000 0.977 124 Q CA 1.600 57.319 55.803 -0.141 0.000 0.850 124 Q CB -0.530 28.073 28.738 -0.225 0.000 0.901 124 Q HN 0.507 nan 8.270 nan 0.000 0.429 125 Y N 0.314 120.541 120.300 -0.122 0.000 2.200 125 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 125 Y C 2.545 178.457 175.900 0.020 0.000 1.137 125 Y CA 0.911 58.944 58.100 -0.112 0.000 1.163 125 Y CB -0.184 38.023 38.460 -0.422 0.000 0.988 125 Y HN -0.142 nan 8.280 nan 0.000 0.518 126 V N 0.106 120.094 119.914 0.122 0.000 2.295 126 V HA -0.359 3.762 4.120 0.000 0.000 0.246 126 V C 2.066 178.173 176.094 0.022 0.000 1.049 126 V CA 2.088 64.421 62.300 0.055 0.000 1.024 126 V CB -0.795 31.037 31.823 0.014 0.000 0.648 126 V HN 0.445 nan 8.190 nan 0.000 0.447 127 Q N 0.439 120.245 119.800 0.011 0.000 2.217 127 Q HA -0.238 4.103 4.340 0.000 0.000 0.209 127 Q C 2.372 178.375 176.000 0.005 0.000 0.988 127 Q CA 1.984 57.788 55.803 0.002 0.000 0.878 127 Q CB -0.394 28.337 28.738 -0.011 0.000 0.909 127 Q HN 0.808 nan 8.270 nan 0.000 0.424 128 S N -0.740 114.970 115.700 0.016 0.000 2.474 128 S HA -0.015 4.456 4.470 0.000 0.000 0.235 128 S C 1.469 176.080 174.600 0.019 0.000 0.997 128 S CA 0.718 58.931 58.200 0.021 0.000 0.949 128 S CB -0.159 63.071 63.200 0.050 0.000 0.766 128 S HN 0.566 nan 8.310 nan 0.000 0.517 129 G N 0.790 109.591 108.800 0.002 0.000 2.160 129 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 129 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 129 G C 0.123 174.978 174.900 -0.074 0.000 1.022 129 G CA 0.374 45.465 45.100 -0.016 0.000 0.741 129 G HN 0.582 nan 8.290 nan 0.000 0.508 130 D N -1.447 118.855 120.400 -0.163 0.000 2.500 130 D HA 0.239 4.879 4.640 0.000 0.000 0.218 130 D C 0.064 175.897 176.300 -0.778 0.000 1.140 130 D CA 0.335 54.127 54.000 -0.347 0.000 0.830 130 D CB 0.553 41.173 40.800 -0.301 0.000 1.055 130 D HN 0.479 nan 8.370 nan 0.000 0.512 131 Y N -0.772 119.271 120.300 -0.429 0.000 2.477 131 Y HA 0.333 4.883 4.550 0.000 0.000 0.347 131 Y C 0.559 176.036 175.900 -0.705 0.000 0.981 131 Y CA -0.714 57.150 58.100 -0.394 0.000 1.033 131 Y CB 1.724 40.100 38.460 -0.140 0.000 1.245 131 Y HN -0.180 nan 8.280 nan 0.000 0.455 132 H N -0.992 118.146 119.070 0.113 0.000 3.457 132 H HA 0.315 4.871 4.556 0.000 0.000 0.255 132 H C -0.526 174.828 175.328 0.042 0.000 1.082 132 H CA -0.177 55.906 56.048 0.058 0.000 1.189 132 H CB 0.851 30.623 29.762 0.018 0.000 1.511 132 H HN 0.398 nan 8.280 nan 0.000 0.527 133 N N 1.269 120.046 118.700 0.129 0.000 2.685 133 N HA 0.243 4.983 4.740 0.000 0.000 0.252 133 N C -1.279 174.255 175.510 0.039 0.000 1.261 133 N CA -0.030 53.062 53.050 0.070 0.000 0.768 133 N CB 1.866 40.392 38.487 0.064 0.000 1.304 133 N HN 0.115 nan 8.380 nan 0.000 0.536 134 I N 1.850 122.423 120.570 0.006 0.000 2.336 134 I HA 0.232 4.402 4.170 0.000 0.000 0.292 134 I C 0.039 176.131 176.117 -0.043 0.000 0.991 134 I CA -0.881 60.395 61.300 -0.040 0.000 1.227 134 I CB 1.496 39.436 38.000 -0.101 0.000 1.366 134 I HN 0.164 nan 8.210 nan 0.000 0.466 135 L N 9.053 130.251 121.223 -0.042 0.000 2.281 135 L HA 0.420 4.761 4.340 0.000 0.000 0.285 135 L C -0.657 176.192 176.870 -0.035 0.000 1.074 135 L CA 0.135 54.957 54.840 -0.029 0.000 0.817 135 L CB 0.989 43.034 42.059 -0.024 0.000 1.168 135 L HN 0.300 nan 8.230 nan 0.000 0.434 136 V N 6.200 126.103 119.914 -0.017 0.000 2.444 136 V HA 0.578 4.699 4.120 0.000 0.000 0.294 136 V C -0.375 175.785 176.094 0.110 0.000 1.022 136 V CA -0.594 61.693 62.300 -0.021 0.000 0.850 136 V CB 1.823 33.565 31.823 -0.134 0.000 0.992 136 V HN 0.579 nan 8.190 nan 0.000 0.426 137 V N 3.065 123.064 119.914 0.142 0.000 2.680 137 V HA 0.832 4.952 4.120 0.000 0.000 0.309 137 V C 0.485 176.758 176.094 0.298 0.000 1.052 137 V CA -0.482 61.950 62.300 0.221 0.000 0.908 137 V CB 2.190 34.063 31.823 0.084 0.000 1.001 137 V HN 0.939 nan 8.190 nan 0.000 0.431 138 G N 2.171 111.139 108.800 0.280 0.000 2.533 138 G HA2 0.754 4.714 3.960 0.000 0.000 0.310 138 G HA3 0.754 4.714 3.960 0.000 0.000 0.310 138 G C -0.641 174.255 174.900 -0.007 0.000 1.266 138 G CA -0.092 45.107 45.100 0.166 0.000 0.967 138 G HN 1.171 nan 8.290 nan 0.000 0.493 139 A N 2.809 125.638 122.820 0.015 0.000 2.486 139 A HA 0.863 5.184 4.320 0.000 0.000 0.300 139 A C -1.431 176.154 177.584 0.001 0.000 1.048 139 A CA -0.709 51.327 52.037 -0.002 0.000 0.696 139 A CB 2.109 21.116 19.000 0.012 0.000 1.278 139 A HN 0.511 nan 8.150 nan 0.000 0.405 140 D N 0.484 120.885 120.400 0.003 0.000 2.736 140 D HA 0.311 4.951 4.640 0.000 0.000 0.223 140 D C -1.310 174.998 176.300 0.013 0.000 1.231 140 D CA -0.361 53.638 54.000 -0.002 0.000 0.818 140 D CB 2.205 43.000 40.800 -0.007 0.000 1.587 140 D HN 0.530 nan 8.370 nan 0.000 0.463 141 K N 3.002 123.397 120.400 -0.007 0.000 2.606 141 K HA 0.309 4.629 4.320 0.000 0.000 0.196 141 K C 0.805 177.371 176.600 -0.056 0.000 1.048 141 K CA -0.319 55.963 56.287 -0.009 0.000 1.017 141 K CB 0.130 32.620 32.500 -0.017 0.000 1.413 141 K HN 0.320 nan 8.250 nan 0.000 0.568 142 L N 1.017 122.218 121.223 -0.038 0.000 2.265 142 L HA -0.156 4.184 4.340 0.000 0.000 0.215 142 L C 2.112 178.892 176.870 -0.150 0.000 1.117 142 L CA 1.205 55.983 54.840 -0.105 0.000 0.782 142 L CB -0.495 41.524 42.059 -0.066 0.000 0.914 142 L HN 0.601 nan 8.230 nan 0.000 0.441 143 S N -0.169 115.406 115.700 -0.209 0.000 2.440 143 S HA -0.262 4.208 4.470 0.000 0.000 0.238 143 S C 1.942 176.330 174.600 -0.355 0.000 1.010 143 S CA 1.273 59.177 58.200 -0.493 0.000 0.972 143 S CB -0.325 62.323 63.200 -0.920 0.000 0.774 143 S HN 0.466 nan 8.310 nan 0.000 0.501 144 K N 1.611 121.878 120.400 -0.222 0.000 2.228 144 K HA 0.090 4.410 4.320 0.000 0.000 0.202 144 K C 1.566 178.081 176.600 -0.143 0.000 1.051 144 K CA 1.260 57.448 56.287 -0.165 0.000 0.960 144 K CB -0.160 32.269 32.500 -0.118 0.000 0.743 144 K HN 0.766 nan 8.250 nan 0.000 0.458 145 I N -1.523 118.955 120.570 -0.154 0.000 3.856 145 I HA 0.244 4.414 4.170 0.000 0.000 0.330 145 I C -0.690 175.341 176.117 -0.144 0.000 1.546 145 I CA -0.653 60.563 61.300 -0.140 0.000 1.132 145 I CB 1.003 38.913 38.000 -0.149 0.000 1.157 145 I HN -0.266 nan 8.210 nan 0.000 0.440 146 T N 1.756 116.237 114.554 -0.122 0.000 2.817 146 T HA 0.129 4.479 4.350 0.000 0.000 0.293 146 T C -0.229 174.475 174.700 0.007 0.000 0.964 146 T CA 0.142 62.227 62.100 -0.026 0.000 1.085 146 T CB 1.213 70.114 68.868 0.056 0.000 0.921 146 T HN 0.202 nan 8.240 nan 0.000 0.502 147 D N 3.790 124.220 120.400 0.049 0.000 2.374 147 D HA 0.066 4.706 4.640 0.000 0.000 0.240 147 D C 0.834 177.190 176.300 0.094 0.000 1.229 147 D CA -0.646 53.382 54.000 0.047 0.000 0.895 147 D CB 0.302 41.128 40.800 0.043 0.000 1.046 147 D HN 0.193 nan 8.370 nan 0.000 0.498 148 L N 3.577 124.849 121.223 0.081 0.000 2.622 148 L HA -0.017 4.323 4.340 0.000 0.000 0.233 148 L C 2.031 178.972 176.870 0.118 0.000 1.156 148 L CA 0.869 55.794 54.840 0.140 0.000 0.866 148 L CB -1.608 40.510 42.059 0.099 0.000 0.980 148 L HN 0.533 nan 8.230 nan 0.000 0.448 149 T N -5.306 109.296 114.554 0.079 0.000 3.040 149 T HA 0.029 4.380 4.350 0.000 0.000 0.250 149 T C 0.531 175.276 174.700 0.075 0.000 1.058 149 T CA -0.320 61.823 62.100 0.071 0.000 0.988 149 T CB 0.113 69.007 68.868 0.042 0.000 0.993 149 T HN 0.101 nan 8.240 nan 0.000 0.519 150 D N 1.671 122.124 120.400 0.088 0.000 2.454 150 D HA 0.273 4.913 4.640 0.000 0.000 0.225 150 D C 1.555 177.916 176.300 0.102 0.000 1.081 150 D CA -0.917 53.134 54.000 0.085 0.000 0.864 150 D CB 1.144 41.995 40.800 0.086 0.000 1.040 150 D HN 0.326 nan 8.370 nan 0.000 0.517 151 R N 2.271 122.820 120.500 0.082 0.000 2.159 151 R HA -0.156 4.184 4.340 0.000 0.000 0.237 151 R C 1.603 178.011 176.300 0.180 0.000 1.131 151 R CA 1.522 57.675 56.100 0.088 0.000 0.982 151 R CB -0.338 29.943 30.300 -0.031 0.000 0.868 151 R HN 0.316 nan 8.270 nan 0.000 0.453 152 S N 0.369 116.178 115.700 0.182 0.000 2.356 152 S HA -0.150 4.320 4.470 0.000 0.000 0.223 152 S C 1.981 176.638 174.600 0.096 0.000 1.032 152 S CA 1.842 60.152 58.200 0.184 0.000 1.005 152 S CB -0.371 62.917 63.200 0.148 0.000 0.867 152 S HN 0.724 nan 8.310 nan 0.000 0.449 153 T N -1.631 112.997 114.554 0.124 0.000 3.037 153 T HA 0.468 4.819 4.350 0.000 0.000 0.252 153 T C 1.904 176.717 174.700 0.189 0.000 1.073 153 T CA 0.684 62.892 62.100 0.179 0.000 1.091 153 T CB -0.423 68.651 68.868 0.344 0.000 0.935 153 T HN 0.379 nan 8.240 nan 0.000 0.488 154 A N 1.866 124.776 122.820 0.150 0.000 2.024 154 A HA 0.101 4.422 4.320 0.000 0.000 0.220 154 A C 2.384 179.976 177.584 0.014 0.000 1.164 154 A CA 1.683 53.834 52.037 0.189 0.000 0.643 154 A CB -0.843 18.282 19.000 0.208 0.000 0.806 154 A HN 0.961 nan 8.150 nan 0.000 0.451 155 V N -3.598 116.167 119.914 -0.249 0.000 3.621 155 V HA 0.287 4.407 4.120 0.000 0.000 0.285 155 V C 1.538 177.488 176.094 -0.240 0.000 1.346 155 V CA 0.577 62.569 62.300 -0.514 0.000 1.104 155 V CB -0.396 31.077 31.823 -0.583 0.000 0.913 155 V HN 0.376 nan 8.190 nan 0.000 0.432 156 L N -0.901 120.145 121.223 -0.294 0.000 2.202 156 L HA 0.370 4.711 4.340 0.000 0.000 0.205 156 L C 0.707 177.297 176.870 -0.465 0.000 1.083 156 L CA 0.666 55.188 54.840 -0.530 0.000 0.790 156 L CB -0.162 41.267 42.059 -1.050 0.000 0.942 156 L HN 0.275 nan 8.230 nan 0.000 0.452 157 F N -0.065 120.014 119.950 0.214 0.000 2.425 157 F HA 0.650 5.177 4.527 0.000 0.000 0.331 157 F C 0.773 176.836 175.800 0.437 0.000 1.085 157 F CA -0.832 57.323 58.000 0.258 0.000 1.028 157 F CB 1.132 40.239 39.000 0.179 0.000 1.177 157 F HN -0.216 nan 8.300 nan 0.000 0.487 158 G N 0.336 109.474 108.800 0.564 0.000 2.949 158 G HA2 0.589 4.549 3.960 0.000 0.000 0.285 158 G HA3 0.589 4.549 3.960 0.000 0.000 0.285 158 G C -1.858 173.274 174.900 0.387 0.000 1.395 158 G CA -0.791 44.657 45.100 0.580 0.000 0.901 158 G HN 0.419 nan 8.290 nan 0.000 0.519 159 D N -1.036 119.579 120.400 0.358 0.000 2.350 159 D HA 0.754 5.394 4.640 0.000 0.000 0.238 159 D C 0.361 176.722 176.300 0.101 0.000 0.989 159 D CA 0.225 54.343 54.000 0.198 0.000 0.921 159 D CB 1.959 42.873 40.800 0.190 0.000 1.297 159 D HN 0.915 nan 8.370 nan 0.000 0.490 160 G N -1.216 107.607 108.800 0.039 0.000 2.315 160 G HA2 0.646 4.607 3.960 0.000 0.000 0.294 160 G HA3 0.646 4.607 3.960 0.000 0.000 0.294 160 G C -2.034 172.849 174.900 -0.028 0.000 1.300 160 G CA -0.137 44.932 45.100 -0.051 0.000 0.843 160 G HN 0.683 nan 8.290 nan 0.000 0.527 161 A N -1.486 121.297 122.820 -0.061 0.000 2.594 161 A HA 0.993 5.313 4.320 0.000 0.000 0.296 161 A C -0.254 177.248 177.584 -0.137 0.000 1.061 161 A CA 0.298 52.298 52.037 -0.061 0.000 0.689 161 A CB 1.598 20.608 19.000 0.017 0.000 1.280 161 A HN 2.361 nan 8.150 nan 0.000 0.406 162 G N -0.519 108.161 108.800 -0.201 0.000 2.620 162 G HA2 0.905 4.865 3.960 0.000 0.000 0.301 162 G HA3 0.905 4.865 3.960 0.000 0.000 0.301 162 G C -0.732 174.065 174.900 -0.172 0.000 1.347 162 G CA 0.099 45.025 45.100 -0.290 0.000 0.971 162 G HN 2.021 nan 8.290 nan 0.000 0.488 163 A N 0.083 122.802 122.820 -0.167 0.000 2.549 163 A HA 0.908 5.229 4.320 0.000 0.000 0.297 163 A C -0.545 177.081 177.584 0.070 0.000 1.061 163 A CA -0.335 51.722 52.037 0.033 0.000 0.690 163 A CB 1.745 20.711 19.000 -0.055 0.000 1.287 163 A HN 2.129 nan 8.150 nan 0.000 0.402 164 V N -0.844 119.187 119.914 0.196 0.000 3.102 164 V HA 0.790 4.910 4.120 0.000 0.000 0.312 164 V C -0.924 175.209 176.094 0.065 0.000 1.135 164 V CA -1.009 61.397 62.300 0.177 0.000 1.022 164 V CB 1.902 33.883 31.823 0.264 0.000 1.056 164 V HN 0.690 nan 8.190 nan 0.000 0.436 165 I N 3.190 123.784 120.570 0.040 0.000 2.378 165 I HA 0.489 4.659 4.170 0.000 0.000 0.291 165 I C -0.623 175.488 176.117 -0.011 0.000 0.992 165 I CA -0.623 60.680 61.300 0.005 0.000 1.154 165 I CB 1.591 39.593 38.000 0.003 0.000 1.315 165 I HN 0.468 nan 8.210 nan 0.000 0.448 166 I N 5.211 125.766 120.570 -0.025 0.000 2.359 166 I HA 0.718 4.888 4.170 0.000 0.000 0.294 166 I C 0.653 176.760 176.117 -0.017 0.000 0.987 166 I CA -0.044 61.233 61.300 -0.038 0.000 1.225 166 I CB 1.014 38.977 38.000 -0.061 0.000 1.366 166 I HN 0.705 nan 8.210 nan 0.000 0.466 167 G N 4.944 113.734 108.800 -0.016 0.000 2.554 167 G HA2 0.252 4.213 3.960 0.000 0.000 0.306 167 G HA3 0.252 4.213 3.960 0.000 0.000 0.306 167 G C -1.324 173.578 174.900 0.003 0.000 1.320 167 G CA -0.630 44.477 45.100 0.011 0.000 0.800 167 G HN 0.489 nan 8.290 nan 0.000 0.481 168 E N -0.749 119.467 120.200 0.027 0.000 2.373 168 E HA 0.455 4.805 4.350 0.000 0.000 0.267 168 E C 0.278 176.874 176.600 -0.007 0.000 1.032 168 E CA -0.373 56.038 56.400 0.017 0.000 0.889 168 E CB 1.110 30.836 29.700 0.043 0.000 0.984 168 E HN 0.688 nan 8.360 nan 0.000 0.425 169 V N 0.118 120.019 119.914 -0.020 0.000 3.158 169 V HA 0.543 4.664 4.120 0.000 0.000 0.311 169 V C -0.261 175.818 176.094 -0.026 0.000 1.181 169 V CA -1.095 61.182 62.300 -0.038 0.000 1.054 169 V CB 1.537 33.319 31.823 -0.069 0.000 1.085 169 V HN 0.692 nan 8.190 nan 0.000 0.446 170 S N 0.936 116.618 115.700 -0.030 0.000 2.563 170 S HA 0.125 4.596 4.470 0.000 0.000 0.284 170 S C 0.174 174.766 174.600 -0.013 0.000 1.331 170 S CA -0.199 57.990 58.200 -0.018 0.000 1.047 170 S CB -0.002 63.187 63.200 -0.018 0.000 0.859 170 S HN 0.832 nan 8.310 nan 0.000 0.514 171 E N 0.857 121.054 120.200 -0.006 0.000 2.652 171 E HA 0.073 4.423 4.350 0.000 0.000 0.255 171 E C 1.387 177.988 176.600 0.000 0.000 0.952 171 E CA 1.454 57.853 56.400 -0.001 0.000 0.947 171 E CB 0.129 29.830 29.700 0.001 0.000 0.912 171 E HN 1.020 nan 8.360 nan 0.000 0.489 172 G N 4.456 113.257 108.800 0.002 0.000 2.241 172 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 172 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 172 G C 0.525 175.429 174.900 0.006 0.000 0.998 172 G CA 0.457 45.560 45.100 0.006 0.000 0.621 172 G HN 0.518 nan 8.290 nan 0.000 0.519 173 R N 0.321 120.819 120.500 -0.004 0.000 2.553 173 R HA 0.613 4.953 4.340 0.000 0.000 0.263 173 R C 0.969 177.257 176.300 -0.021 0.000 1.066 173 R CA 0.344 56.436 56.100 -0.013 0.000 1.135 173 R CB 0.966 31.243 30.300 -0.038 0.000 1.148 173 R HN 1.476 nan 8.270 nan 0.000 0.558 174 G N 0.564 109.346 108.800 -0.030 0.000 2.512 174 G HA2 -0.211 3.749 3.960 0.000 0.000 0.210 174 G HA3 -0.211 3.749 3.960 0.000 0.000 0.210 174 G C -0.539 174.364 174.900 0.006 0.000 1.295 174 G CA -0.908 44.172 45.100 -0.033 0.000 0.934 174 G HN 0.482 nan 8.290 nan 0.000 0.554 175 I N 2.039 122.614 120.570 0.008 0.000 2.436 175 I HA 0.138 4.309 4.170 0.000 0.000 0.289 175 I C 1.419 177.568 176.117 0.053 0.000 1.083 175 I CA -0.545 60.777 61.300 0.037 0.000 1.372 175 I CB 0.537 38.550 38.000 0.022 0.000 1.408 175 I HN 0.395 nan 8.210 nan 0.000 0.516 176 I N 3.695 124.300 120.570 0.058 0.000 2.628 176 I HA 0.050 4.220 4.170 0.000 0.000 0.255 176 I C 0.998 177.149 176.117 0.056 0.000 1.119 176 I CA 0.904 62.232 61.300 0.048 0.000 1.448 176 I CB -0.761 37.258 38.000 0.032 0.000 1.133 176 I HN 0.634 nan 8.210 nan 0.000 0.438 177 S N 0.466 116.211 115.700 0.075 0.000 2.570 177 S HA 0.695 5.165 4.470 0.000 0.000 0.270 177 S C -1.035 173.644 174.600 0.131 0.000 1.149 177 S CA -0.635 57.594 58.200 0.049 0.000 0.837 177 S CB 2.321 65.517 63.200 -0.006 0.000 1.124 177 S HN 0.248 nan 8.310 nan 0.000 0.465 178 Y N -1.084 119.215 120.300 -0.002 0.000 2.656 178 Y HA 0.837 5.387 4.550 0.000 0.000 0.334 178 Y C -1.298 174.602 175.900 -0.001 0.000 1.179 178 Y CA -0.832 57.267 58.100 -0.001 0.000 1.050 178 Y CB 1.288 39.731 38.460 -0.029 0.000 1.308 178 Y HN 0.968 nan 8.280 nan 0.000 0.456 179 E N 3.274 123.577 120.200 0.171 0.000 2.304 179 E HA 0.523 4.873 4.350 0.000 0.000 0.277 179 E C -1.849 174.821 176.600 0.116 0.000 0.898 179 E CA -0.979 55.474 56.400 0.088 0.000 0.764 179 E CB 1.510 31.287 29.700 0.129 0.000 1.216 179 E HN 0.714 nan 8.360 nan 0.000 0.419 180 M N 2.287 121.857 119.600 -0.050 0.000 2.530 180 M HA 0.698 5.178 4.480 0.000 0.000 0.307 180 M C -0.023 175.945 176.300 -0.553 0.000 1.161 180 M CA -0.645 54.447 55.300 -0.347 0.000 0.903 180 M CB 1.400 33.615 32.600 -0.640 0.000 1.711 180 M HN 0.711 nan 8.290 nan 0.000 0.451 181 G N 0.704 108.885 108.800 -1.032 0.000 2.645 181 G HA2 0.800 4.761 3.960 0.000 0.000 0.292 181 G HA3 0.800 4.761 3.960 0.000 0.000 0.292 181 G C -1.695 172.518 174.900 -1.145 0.000 1.415 181 G CA -0.480 43.830 45.100 -1.317 0.000 0.785 181 G HN 0.902 nan 8.290 nan 0.000 0.483 182 S N -0.880 114.406 115.700 -0.690 0.000 2.567 182 S HA 0.689 5.159 4.470 0.000 0.000 0.270 182 S C -2.395 172.294 174.600 0.148 0.000 1.152 182 S CA -0.695 57.435 58.200 -0.117 0.000 0.835 182 S CB 2.679 65.866 63.200 -0.023 0.000 1.115 182 S HN 0.738 nan 8.310 nan 0.000 0.459 183 D N 0.455 120.980 120.400 0.208 0.000 2.328 183 D HA 0.382 5.023 4.640 0.000 0.000 0.243 183 D C 1.112 177.428 176.300 0.027 0.000 1.324 183 D CA -0.069 54.019 54.000 0.146 0.000 0.966 183 D CB 0.965 41.878 40.800 0.189 0.000 1.324 183 D HN 0.801 nan 8.370 nan 0.000 0.549 184 G N 1.623 110.431 108.800 0.012 0.000 2.535 184 G HA2 -0.243 3.718 3.960 0.000 0.000 0.218 184 G HA3 -0.243 3.718 3.960 0.000 0.000 0.218 184 G C 1.396 176.260 174.900 -0.059 0.000 1.122 184 G CA 1.476 46.562 45.100 -0.023 0.000 0.769 184 G HN 0.538 nan 8.290 nan 0.000 0.549 185 T N -2.257 112.264 114.554 -0.056 0.000 3.007 185 T HA 0.105 4.455 4.350 0.000 0.000 0.270 185 T C 2.158 176.746 174.700 -0.187 0.000 1.107 185 T CA 1.266 63.313 62.100 -0.088 0.000 1.118 185 T CB 0.011 68.853 68.868 -0.044 0.000 0.889 185 T HN 0.157 nan 8.240 nan 0.000 0.506 186 G N 0.211 108.893 108.800 -0.196 0.000 3.042 186 G HA2 0.378 4.338 3.960 0.000 0.000 0.212 186 G HA3 0.378 4.338 3.960 0.000 0.000 0.212 186 G C 1.406 176.153 174.900 -0.255 0.000 1.166 186 G CA 0.160 45.076 45.100 -0.308 0.000 0.767 186 G HN 0.569 nan 8.290 nan 0.000 0.546 187 G N 2.096 110.796 108.800 -0.166 0.000 2.469 187 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 187 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 187 G C 1.715 176.589 174.900 -0.043 0.000 1.136 187 G CA 1.276 46.331 45.100 -0.075 0.000 0.759 187 G HN 0.648 nan 8.290 nan 0.000 0.562 188 K N -0.292 120.007 120.400 -0.168 0.000 2.362 188 K HA -0.015 4.305 4.320 0.000 0.000 0.200 188 K C 1.697 178.433 176.600 0.226 0.000 1.046 188 K CA 1.370 57.608 56.287 -0.082 0.000 0.952 188 K CB -0.435 31.985 32.500 -0.133 0.000 0.753 188 K HN 0.550 nan 8.250 nan 0.000 0.466 189 H N -0.411 118.771 119.070 0.188 0.000 2.553 189 H HA 0.228 4.784 4.556 0.000 0.000 0.265 189 H C -0.567 174.891 175.328 0.216 0.000 0.964 189 H CA -0.431 55.732 56.048 0.192 0.000 1.156 189 H CB 0.548 30.388 29.762 0.130 0.000 1.411 189 H HN 0.014 nan 8.280 nan 0.000 0.558 190 L N 1.181 122.620 121.223 0.358 0.000 2.849 190 L HA 0.192 4.532 4.340 0.000 0.000 0.256 190 L C -1.843 175.166 176.870 0.231 0.000 0.951 190 L CA -0.896 54.079 54.840 0.225 0.000 1.003 190 L CB 0.356 42.563 42.059 0.246 0.000 1.408 190 L HN 0.154 nan 8.230 nan 0.000 0.463 191 Y N 3.075 123.410 120.300 0.059 0.000 2.689 191 Y HA 0.719 5.270 4.550 0.001 0.000 0.333 191 Y C -1.938 173.965 175.900 0.005 0.000 1.208 191 Y CA -1.634 56.479 58.100 0.021 0.000 1.055 191 Y CB 1.239 39.709 38.460 0.015 0.000 1.304 191 Y HN 0.470 nan 8.280 nan 0.000 0.455 192 L N 2.799 124.091 121.223 0.116 0.000 2.260 192 L HA 0.379 4.719 4.340 0.000 0.000 0.289 192 L C -0.441 176.540 176.870 0.184 0.000 1.057 192 L CA 0.001 54.853 54.840 0.020 0.000 0.811 192 L CB 0.474 42.539 42.059 0.010 0.000 1.184 192 L HN 0.762 nan 8.230 nan 0.000 0.429 193 D N 3.802 124.253 120.400 0.085 0.000 2.368 193 D HA -0.029 4.612 4.640 0.000 0.000 0.268 193 D C 0.996 177.375 176.300 0.132 0.000 1.298 193 D CA 0.450 54.586 54.000 0.227 0.000 0.938 193 D CB 0.697 41.575 40.800 0.129 0.000 1.101 193 D HN 0.516 nan 8.370 nan 0.000 0.509 194 K N 2.293 122.774 120.400 0.134 0.000 2.366 194 K HA -0.205 4.116 4.320 0.000 0.000 0.202 194 K C 0.359 176.987 176.600 0.046 0.000 1.045 194 K CA 1.689 58.017 56.287 0.068 0.000 0.934 194 K CB 0.083 32.611 32.500 0.047 0.000 0.746 194 K HN 0.596 nan 8.250 nan 0.000 0.470 195 D N -1.904 118.528 120.400 0.053 0.000 2.379 195 D HA -0.056 4.584 4.640 0.000 0.000 0.218 195 D C 1.546 177.861 176.300 0.025 0.000 1.006 195 D CA 0.562 54.582 54.000 0.035 0.000 0.893 195 D CB 0.072 40.894 40.800 0.036 0.000 1.019 195 D HN -0.096 nan 8.370 nan 0.000 0.503 196 T N -1.221 113.350 114.554 0.029 0.000 3.015 196 T HA 0.293 4.644 4.350 0.000 0.000 0.250 196 T C 1.512 176.211 174.700 -0.001 0.000 1.057 196 T CA 0.826 62.934 62.100 0.013 0.000 1.066 196 T CB -0.204 68.674 68.868 0.016 0.000 0.959 196 T HN 0.301 nan 8.240 nan 0.000 0.488 197 G N 2.213 111.014 108.800 0.002 0.000 2.160 197 G HA2 -0.186 3.774 3.960 0.000 0.000 0.251 197 G HA3 -0.186 3.774 3.960 0.000 0.000 0.251 197 G C -0.160 174.715 174.900 -0.041 0.000 1.008 197 G CA 0.193 45.284 45.100 -0.016 0.000 0.724 197 G HN 0.474 nan 8.290 nan 0.000 0.514 198 K N -0.518 119.855 120.400 -0.045 0.000 2.267 198 K HA 0.600 4.920 4.320 0.000 0.000 0.246 198 K C 0.290 176.817 176.600 -0.120 0.000 0.954 198 K CA -1.283 54.960 56.287 -0.074 0.000 0.824 198 K CB 2.219 34.691 32.500 -0.046 0.000 1.167 198 K HN 0.226 nan 8.250 nan 0.000 0.431 199 L N 1.660 122.790 121.223 -0.155 0.000 2.490 199 L HA 0.052 4.392 4.340 0.000 0.000 0.274 199 L C -0.490 176.254 176.870 -0.210 0.000 1.201 199 L CA 0.413 55.127 54.840 -0.211 0.000 0.869 199 L CB 0.264 42.162 42.059 -0.268 0.000 1.123 199 L HN 0.341 nan 8.230 nan 0.000 0.484 200 K N 5.895 126.055 120.400 -0.399 0.000 2.426 200 K HA 0.582 4.902 4.320 0.000 0.000 0.254 200 K C -1.075 175.366 176.600 -0.265 0.000 0.936 200 K CA -0.272 55.770 56.287 -0.409 0.000 0.801 200 K CB 1.694 33.685 32.500 -0.848 0.000 1.139 200 K HN 0.639 nan 8.250 nan 0.000 0.424 201 M N 2.644 122.227 119.600 -0.028 0.000 2.433 201 M HA 0.432 4.912 4.480 0.000 0.000 0.290 201 M C -1.569 174.807 176.300 0.127 0.000 1.173 201 M CA -0.650 54.705 55.300 0.092 0.000 0.905 201 M CB 1.927 34.627 32.600 0.166 0.000 1.692 201 M HN 0.582 nan 8.290 nan 0.000 0.462 202 N N 2.618 121.413 118.700 0.159 0.000 2.678 202 N HA 0.369 5.109 4.740 0.000 0.000 0.231 202 N C 0.990 176.557 175.510 0.095 0.000 1.038 202 N CA 0.246 53.361 53.050 0.109 0.000 0.932 202 N CB 1.112 39.644 38.487 0.074 0.000 1.176 202 N HN 0.846 nan 8.380 nan 0.000 0.511 203 G N 2.491 111.348 108.800 0.095 0.000 2.574 203 G HA2 -0.373 3.587 3.960 0.000 0.000 0.220 203 G HA3 -0.373 3.587 3.960 0.000 0.000 0.220 203 G C 1.433 176.391 174.900 0.098 0.000 1.173 203 G CA 0.675 45.835 45.100 0.100 0.000 0.772 203 G HN 0.615 nan 8.290 nan 0.000 0.585 204 R N 0.062 120.588 120.500 0.042 0.000 2.091 204 R HA -0.109 4.232 4.340 0.000 0.000 0.238 204 R C 2.520 178.862 176.300 0.070 0.000 1.136 204 R CA 1.682 57.804 56.100 0.037 0.000 0.959 204 R CB -0.182 30.112 30.300 -0.010 0.000 0.856 204 R HN 0.287 nan 8.270 nan 0.000 0.437 205 E N 0.062 120.245 120.200 -0.028 0.000 2.051 205 E HA -0.140 4.210 4.350 0.000 0.000 0.192 205 E C 2.103 178.754 176.600 0.084 0.000 0.991 205 E CA 1.304 57.639 56.400 -0.109 0.000 0.799 205 E CB -0.321 29.015 29.700 -0.606 0.000 0.748 205 E HN 0.212 nan 8.360 nan 0.000 0.449 206 V N 1.358 121.365 119.914 0.155 0.000 2.343 206 V HA -0.238 3.882 4.120 0.000 0.000 0.247 206 V C 2.183 178.345 176.094 0.113 0.000 1.051 206 V CA 1.780 64.225 62.300 0.242 0.000 1.036 206 V CB -0.643 31.369 31.823 0.314 0.000 0.654 206 V HN 0.141 nan 8.190 nan 0.000 0.451 207 F N 1.207 121.154 119.950 -0.005 0.000 2.069 207 F HA -0.206 4.322 4.527 0.000 0.000 0.298 207 F C 2.551 178.284 175.800 -0.112 0.000 1.113 207 F CA 2.423 60.379 58.000 -0.073 0.000 1.214 207 F CB -0.337 38.634 39.000 -0.049 0.000 0.978 207 F HN -0.047 nan 8.300 nan 0.000 0.474 208 K N -0.061 120.396 120.400 0.095 0.000 2.020 208 K HA -0.296 4.024 4.320 0.000 0.000 0.212 208 K C 2.387 178.908 176.600 -0.133 0.000 1.050 208 K CA 2.259 58.546 56.287 -0.000 0.000 0.929 208 K CB -0.967 31.594 32.500 0.102 0.000 0.714 208 K HN 0.428 nan 8.250 nan 0.000 0.443 209 F N 1.071 120.913 119.950 -0.179 0.000 2.134 209 F HA -0.192 4.335 4.527 0.000 0.000 0.299 209 F C 2.054 177.621 175.800 -0.388 0.000 1.097 209 F CA 1.653 59.526 58.000 -0.211 0.000 1.264 209 F CB -0.326 38.616 39.000 -0.096 0.000 1.001 209 F HN 0.118 nan 8.300 nan 0.000 0.479 210 A N 0.328 122.579 122.820 -0.948 0.000 1.883 210 A HA -0.148 4.172 4.320 0.000 0.000 0.217 210 A C 2.267 179.333 177.584 -0.864 0.000 1.186 210 A CA 2.123 53.367 52.037 -1.322 0.000 0.624 210 A CB -1.434 16.732 19.000 -1.390 0.000 0.822 210 A HN 0.312 nan 8.150 nan 0.000 0.444 211 V N 0.094 119.552 119.914 -0.761 0.000 2.343 211 V HA -0.263 3.857 4.120 0.000 0.000 0.247 211 V C 2.676 178.506 176.094 -0.441 0.000 1.051 211 V CA 2.357 64.303 62.300 -0.590 0.000 1.036 211 V CB -0.831 30.584 31.823 -0.680 0.000 0.654 211 V HN 0.680 nan 8.190 nan 0.000 0.451 212 R N -0.255 119.985 120.500 -0.434 0.000 2.070 212 R HA -0.168 4.172 4.340 0.000 0.000 0.233 212 R C 2.282 178.349 176.300 -0.388 0.000 1.137 212 R CA 2.122 58.022 56.100 -0.334 0.000 0.945 212 R CB -0.395 29.755 30.300 -0.250 0.000 0.845 212 R HN 0.420 nan 8.270 nan 0.000 0.430 213 I N 1.037 121.246 120.570 -0.601 0.000 2.252 213 I HA -0.204 3.966 4.170 0.000 0.000 0.245 213 I C 2.005 177.882 176.117 -0.400 0.000 1.102 213 I CA 1.505 62.419 61.300 -0.642 0.000 1.385 213 I CB -0.111 37.270 38.000 -1.032 0.000 1.064 213 I HN 0.286 nan 8.210 nan 0.000 0.414 214 M N -0.509 118.891 119.600 -0.333 0.000 2.358 214 M HA -0.085 4.395 4.480 0.000 0.000 0.264 214 M C 2.083 178.340 176.300 -0.072 0.000 1.064 214 M CA 1.482 56.713 55.300 -0.114 0.000 1.093 214 M CB -0.942 31.616 32.600 -0.069 0.000 1.401 214 M HN 0.429 nan 8.290 nan 0.000 0.440 215 G N 0.192 108.909 108.800 -0.139 0.000 2.408 215 G HA2 -0.131 3.829 3.960 0.000 0.000 0.213 215 G HA3 -0.131 3.829 3.960 0.000 0.000 0.213 215 G C 1.022 175.884 174.900 -0.063 0.000 1.177 215 G CA 0.377 45.422 45.100 -0.092 0.000 0.802 215 G HN 0.294 nan 8.290 nan 0.000 0.533 216 D N 1.410 121.743 120.400 -0.111 0.000 2.084 216 D HA -0.050 4.590 4.640 0.000 0.000 0.194 216 D C 2.829 179.111 176.300 -0.030 0.000 0.990 216 D CA 1.370 55.320 54.000 -0.083 0.000 0.826 216 D CB -0.563 40.157 40.800 -0.134 0.000 0.971 216 D HN 0.270 nan 8.370 nan 0.000 0.453 217 A N 0.689 123.486 122.820 -0.038 0.000 1.902 217 A HA -0.169 4.152 4.320 0.000 0.000 0.217 217 A C 2.453 180.105 177.584 0.112 0.000 1.181 217 A CA 1.952 54.041 52.037 0.086 0.000 0.623 217 A CB -0.657 18.450 19.000 0.179 0.000 0.818 217 A HN 0.156 nan 8.150 nan 0.000 0.443 218 S N -0.375 115.393 115.700 0.112 0.000 2.353 218 S HA -0.166 4.304 4.470 0.000 0.000 0.222 218 S C 2.103 176.789 174.600 0.144 0.000 1.035 218 S CA 1.958 60.257 58.200 0.164 0.000 1.025 218 S CB -0.687 62.667 63.200 0.256 0.000 0.902 218 S HN 0.718 nan 8.310 nan 0.000 0.440 219 T N 1.775 116.392 114.554 0.105 0.000 2.635 219 T HA -0.133 4.217 4.350 0.000 0.000 0.267 219 T C 1.952 176.691 174.700 0.064 0.000 1.040 219 T CA 1.506 63.654 62.100 0.080 0.000 1.156 219 T CB -0.253 68.638 68.868 0.038 0.000 0.863 219 T HN 0.273 nan 8.240 nan 0.000 0.430 220 R N 0.500 121.033 120.500 0.056 0.000 2.083 220 R HA -0.095 4.245 4.340 0.000 0.000 0.237 220 R C 2.656 178.980 176.300 0.041 0.000 1.137 220 R CA 1.583 57.710 56.100 0.046 0.000 0.951 220 R CB -0.674 29.660 30.300 0.056 0.000 0.851 220 R HN 0.483 nan 8.270 nan 0.000 0.434 221 V N -2.344 117.604 119.914 0.056 0.000 2.667 221 V HA -0.099 4.022 4.120 0.000 0.000 0.252 221 V C 1.960 178.072 176.094 0.030 0.000 1.065 221 V CA 1.317 63.641 62.300 0.039 0.000 1.083 221 V CB -0.469 31.391 31.823 0.063 0.000 0.692 221 V HN 0.041 nan 8.190 nan 0.000 0.468 222 V N 1.152 121.093 119.914 0.044 0.000 2.270 222 V HA -0.202 3.918 4.120 0.000 0.000 0.245 222 V C 2.792 178.905 176.094 0.032 0.000 1.043 222 V CA 2.463 64.787 62.300 0.040 0.000 1.014 222 V CB -0.634 31.237 31.823 0.081 0.000 0.645 222 V HN 0.725 nan 8.190 nan 0.000 0.447 223 E N 0.888 121.108 120.200 0.033 0.000 2.150 223 E HA -0.239 4.111 4.350 0.000 0.000 0.193 223 E C 2.150 178.756 176.600 0.010 0.000 0.985 223 E CA 1.559 57.972 56.400 0.022 0.000 0.814 223 E CB -0.376 29.336 29.700 0.021 0.000 0.752 223 E HN 0.497 nan 8.360 nan 0.000 0.466 224 K N -0.753 119.649 120.400 0.003 0.000 2.439 224 K HA 0.051 4.371 4.320 0.000 0.000 0.197 224 K C 1.081 177.674 176.600 -0.011 0.000 1.041 224 K CA 0.846 57.125 56.287 -0.014 0.000 0.970 224 K CB -0.055 32.424 32.500 -0.036 0.000 0.773 224 K HN 0.196 nan 8.250 nan 0.000 0.479 225 A N 0.880 123.700 122.820 0.001 0.000 2.423 225 A HA 0.106 4.426 4.320 0.000 0.000 0.246 225 A C -0.189 177.399 177.584 0.008 0.000 1.278 225 A CA -0.259 51.781 52.037 0.004 0.000 0.903 225 A CB -0.009 18.996 19.000 0.008 0.000 0.997 225 A HN 0.455 nan 8.150 nan 0.000 0.510 226 N N -1.144 117.560 118.700 0.008 0.000 2.721 226 N HA -0.157 4.584 4.740 0.000 0.000 0.249 226 N C -0.760 174.759 175.510 0.014 0.000 1.072 226 N CA 0.955 54.011 53.050 0.010 0.000 0.710 226 N CB -1.071 37.421 38.487 0.007 0.000 0.993 226 N HN 0.372 nan 8.380 nan 0.000 0.547 227 L N -0.437 120.797 121.223 0.019 0.000 2.256 227 L HA 0.647 4.987 4.340 0.000 0.000 0.261 227 L C 0.888 177.779 176.870 0.035 0.000 1.022 227 L CA -0.396 54.459 54.840 0.024 0.000 0.828 227 L CB 1.734 43.806 42.059 0.021 0.000 1.374 227 L HN 0.223 nan 8.230 nan 0.000 0.436 228 T N -3.891 110.690 114.554 0.044 0.000 2.916 228 T HA 0.355 4.705 4.350 0.000 0.000 0.292 228 T C 0.867 175.620 174.700 0.088 0.000 1.064 228 T CA 0.051 62.185 62.100 0.056 0.000 1.011 228 T CB 1.326 70.220 68.868 0.042 0.000 1.152 228 T HN 0.562 nan 8.240 nan 0.000 0.510 229 S N -0.073 115.697 115.700 0.117 0.000 2.419 229 S HA -0.201 4.269 4.470 0.000 0.000 0.235 229 S C 1.472 176.170 174.600 0.164 0.000 1.019 229 S CA 1.553 59.873 58.200 0.199 0.000 0.982 229 S CB -0.796 62.491 63.200 0.146 0.000 0.789 229 S HN 0.816 nan 8.310 nan 0.000 0.490 230 D N 2.042 122.498 120.400 0.093 0.000 2.218 230 D HA -0.105 4.535 4.640 0.000 0.000 0.204 230 D C 1.072 177.414 176.300 0.070 0.000 0.976 230 D CA 1.189 55.231 54.000 0.070 0.000 0.853 230 D CB -0.465 40.361 40.800 0.043 0.000 0.939 230 D HN 0.373 nan 8.370 nan 0.000 0.481 231 D N -0.318 120.121 120.400 0.066 0.000 2.347 231 D HA -0.019 4.621 4.640 0.000 0.000 0.215 231 D C 0.425 176.749 176.300 0.039 0.000 0.976 231 D CA 0.134 54.162 54.000 0.046 0.000 0.884 231 D CB 0.419 41.239 40.800 0.034 0.000 0.915 231 D HN 0.290 nan 8.370 nan 0.000 0.526 232 I N 1.714 122.324 120.570 0.066 0.000 2.342 232 I HA 0.054 4.224 4.170 0.000 0.000 0.291 232 I C 1.109 177.262 176.117 0.059 0.000 1.010 232 I CA -0.222 61.084 61.300 0.010 0.000 1.308 232 I CB 1.370 39.316 38.000 -0.090 0.000 1.400 232 I HN -0.224 nan 8.210 nan 0.000 0.488 233 D N 5.455 125.858 120.400 0.005 0.000 2.240 233 D HA 0.179 4.819 4.640 0.000 0.000 0.206 233 D C 0.416 176.734 176.300 0.030 0.000 0.963 233 D CA 1.039 55.052 54.000 0.021 0.000 0.863 233 D CB 1.099 41.896 40.800 -0.005 0.000 0.973 233 D HN 0.317 nan 8.370 nan 0.000 0.501 234 L N 0.116 121.328 121.223 -0.018 0.000 2.482 234 L HA 0.325 4.666 4.340 0.000 0.000 0.263 234 L C -1.467 175.361 176.870 -0.071 0.000 0.957 234 L CA -0.715 54.130 54.840 0.010 0.000 0.836 234 L CB 2.599 44.623 42.059 -0.059 0.000 1.324 234 L HN -0.260 nan 8.230 nan 0.000 0.406 235 F N 3.871 123.816 119.950 -0.008 0.000 2.402 235 F HA 0.496 5.023 4.527 0.000 0.000 0.355 235 F C 0.170 175.976 175.800 0.011 0.000 1.123 235 F CA -0.254 57.752 58.000 0.010 0.000 1.021 235 F CB 1.384 40.389 39.000 0.009 0.000 1.160 235 F HN 0.167 nan 8.300 nan 0.000 0.451 236 I N 6.855 127.493 120.570 0.113 0.000 2.503 236 I HA 0.249 4.419 4.170 0.000 0.000 0.277 236 I C -2.365 173.833 176.117 0.135 0.000 1.078 236 I CA -1.874 59.483 61.300 0.094 0.000 1.184 236 I CB 0.862 38.881 38.000 0.032 0.000 1.353 236 I HN 0.256 nan 8.210 nan 0.000 0.490 237 P HA 0.081 nan 4.420 nan 0.000 0.278 237 P C -0.596 176.819 177.300 0.191 0.000 1.258 237 P CA -0.292 62.919 63.100 0.184 0.000 0.811 237 P CB 0.788 32.584 31.700 0.161 0.000 1.063 238 H N 1.360 120.514 119.070 0.140 0.000 2.928 238 H HA 0.021 4.577 4.556 0.000 0.000 0.338 238 H C 0.084 175.480 175.328 0.114 0.000 1.047 238 H CA 0.584 56.689 56.048 0.095 0.000 1.435 238 H CB 0.228 30.007 29.762 0.028 0.000 1.428 238 H HN 0.155 nan 8.280 nan 0.000 0.590 239 Q N 4.815 124.443 119.800 -0.287 0.000 2.835 239 Q HA 0.261 4.601 4.340 0.000 0.000 0.235 239 Q C 0.503 176.240 176.000 -0.438 0.000 1.313 239 Q CA 0.234 55.894 55.803 -0.237 0.000 1.053 239 Q CB 0.934 29.646 28.738 -0.043 0.000 1.443 239 Q HN 0.807 nan 8.270 nan 0.000 0.576 240 A N 2.541 125.076 122.820 -0.474 0.000 1.943 240 A HA 0.019 4.339 4.320 0.000 0.000 0.213 240 A C 0.786 178.336 177.584 -0.056 0.000 1.181 240 A CA 0.872 52.765 52.037 -0.241 0.000 0.653 240 A CB 0.349 19.423 19.000 0.124 0.000 0.833 240 A HN 0.698 nan 8.150 nan 0.000 0.451 241 N N -1.933 116.749 118.700 -0.030 0.000 3.997 241 N HA -0.015 4.725 4.740 0.000 0.000 0.209 241 N C -0.189 175.320 175.510 -0.002 0.000 1.108 241 N CA -0.251 52.788 53.050 -0.019 0.000 1.020 241 N CB -0.039 38.449 38.487 0.003 0.000 1.628 241 N HN -0.004 nan 8.380 nan 0.000 0.588 242 I N 3.062 123.620 120.570 -0.020 0.000 2.264 242 I HA -0.111 4.059 4.170 0.000 0.000 0.248 242 I C 2.377 178.501 176.117 0.012 0.000 1.111 242 I CA 1.546 62.838 61.300 -0.013 0.000 1.382 242 I CB -0.158 37.823 38.000 -0.032 0.000 1.060 242 I HN 0.633 nan 8.210 nan 0.000 0.418 243 R N 0.038 120.561 120.500 0.039 0.000 2.062 243 R HA -0.083 4.257 4.340 0.000 0.000 0.231 243 R C 2.365 178.779 176.300 0.190 0.000 1.136 243 R CA 2.001 58.167 56.100 0.110 0.000 0.948 243 R CB -0.501 29.865 30.300 0.110 0.000 0.845 243 R HN 0.344 nan 8.270 nan 0.000 0.430 244 I N 0.731 121.417 120.570 0.194 0.000 2.151 244 I HA -0.364 3.806 4.170 0.000 0.000 0.243 244 I C 2.469 178.539 176.117 -0.078 0.000 1.080 244 I CA 1.582 62.860 61.300 -0.037 0.000 1.339 244 I CB -0.265 37.703 38.000 -0.052 0.000 1.039 244 I HN 0.246 nan 8.210 nan 0.000 0.409 245 M N -0.271 119.320 119.600 -0.014 0.000 2.117 245 M HA -0.184 4.296 4.480 0.000 0.000 0.262 245 M C 2.274 178.555 176.300 -0.033 0.000 1.065 245 M CA 1.596 56.885 55.300 -0.018 0.000 1.114 245 M CB -0.510 32.090 32.600 0.000 0.000 1.361 245 M HN 0.177 nan 8.290 nan 0.000 0.408 246 E N 0.291 120.482 120.200 -0.016 0.000 2.031 246 E HA -0.127 4.223 4.350 0.000 0.000 0.193 246 E C 2.170 178.749 176.600 -0.035 0.000 0.994 246 E CA 1.422 57.809 56.400 -0.022 0.000 0.800 246 E CB -0.403 29.294 29.700 -0.005 0.000 0.752 246 E HN 0.402 nan 8.360 nan 0.000 0.447 247 S N 1.087 116.776 115.700 -0.018 0.000 2.359 247 S HA -0.190 4.281 4.470 0.000 0.000 0.224 247 S C 2.135 176.674 174.600 -0.102 0.000 1.035 247 S CA 1.323 59.499 58.200 -0.040 0.000 1.018 247 S CB -0.302 62.886 63.200 -0.019 0.000 0.876 247 S HN 0.431 nan 8.310 nan 0.000 0.448 248 A N 1.490 124.227 122.820 -0.140 0.000 1.978 248 A HA -0.153 4.167 4.320 0.000 0.000 0.220 248 A C 2.064 179.567 177.584 -0.133 0.000 1.170 248 A CA 1.740 53.688 52.037 -0.147 0.000 0.636 248 A CB -0.529 18.386 19.000 -0.140 0.000 0.810 248 A HN 0.479 nan 8.150 nan 0.000 0.448 249 R N -0.251 120.177 120.500 -0.120 0.000 2.062 249 R HA -0.135 4.205 4.340 0.000 0.000 0.231 249 R C 2.008 178.221 176.300 -0.144 0.000 1.136 249 R CA 1.685 57.694 56.100 -0.152 0.000 0.948 249 R CB -0.358 29.873 30.300 -0.116 0.000 0.845 249 R HN 0.597 nan 8.270 nan 0.000 0.430 250 E N -0.173 119.967 120.200 -0.100 0.000 2.171 250 E HA -0.273 4.077 4.350 0.000 0.000 0.197 250 E C 2.044 178.590 176.600 -0.091 0.000 0.997 250 E CA 1.521 57.871 56.400 -0.083 0.000 0.810 250 E CB -0.031 29.636 29.700 -0.055 0.000 0.738 250 E HN 0.178 nan 8.360 nan 0.000 0.467 251 R N 0.776 121.215 120.500 -0.102 0.000 2.080 251 R HA -0.098 4.243 4.340 0.000 0.000 0.236 251 R C 1.821 178.055 176.300 -0.110 0.000 1.137 251 R CA 1.316 57.355 56.100 -0.100 0.000 0.943 251 R CB -0.258 29.974 30.300 -0.113 0.000 0.846 251 R HN 0.153 nan 8.270 nan 0.000 0.431 252 L N 0.093 121.223 121.223 -0.154 0.000 2.599 252 L HA 0.218 4.559 4.340 0.000 0.000 0.230 252 L C 1.086 177.847 176.870 -0.181 0.000 1.141 252 L CA 0.447 55.174 54.840 -0.189 0.000 0.877 252 L CB -0.528 41.327 42.059 -0.341 0.000 1.009 252 L HN 0.636 nan 8.230 nan 0.000 0.447 253 G N 1.760 110.475 108.800 -0.141 0.000 2.337 253 G HA2 -0.341 3.620 3.960 0.000 0.000 0.290 253 G HA3 -0.341 3.620 3.960 0.000 0.000 0.290 253 G C 0.274 175.101 174.900 -0.121 0.000 1.003 253 G CA 0.731 45.764 45.100 -0.110 0.000 0.825 253 G HN 0.461 nan 8.290 nan 0.000 0.509 254 I N -0.176 120.282 120.570 -0.185 0.000 2.797 254 I HA 0.533 4.703 4.170 0.000 0.000 0.310 254 I C 0.915 176.960 176.117 -0.121 0.000 0.990 254 I CA -0.668 60.527 61.300 -0.175 0.000 1.228 254 I CB 1.229 39.035 38.000 -0.323 0.000 1.406 254 I HN 0.083 nan 8.210 nan 0.000 0.534 255 S N 3.533 119.189 115.700 -0.074 0.000 2.593 255 S HA 0.135 4.605 4.470 0.000 0.000 0.269 255 S C 0.940 175.512 174.600 -0.046 0.000 1.334 255 S CA -0.484 57.687 58.200 -0.048 0.000 1.015 255 S CB 1.137 64.322 63.200 -0.025 0.000 0.912 255 S HN 0.556 nan 8.310 nan 0.000 0.541 256 K N 1.084 121.463 120.400 -0.036 0.000 2.209 256 K HA -0.131 4.190 4.320 0.000 0.000 0.204 256 K C 1.079 177.672 176.600 -0.012 0.000 1.048 256 K CA 1.456 57.726 56.287 -0.028 0.000 0.940 256 K CB -0.216 32.269 32.500 -0.025 0.000 0.729 256 K HN 0.639 nan 8.250 nan 0.000 0.451 257 D N 0.734 121.130 120.400 -0.007 0.000 2.378 257 D HA -0.113 4.527 4.640 0.000 0.000 0.227 257 D C 0.802 177.112 176.300 0.018 0.000 1.012 257 D CA 0.766 54.766 54.000 0.001 0.000 0.905 257 D CB 0.026 40.825 40.800 -0.002 0.000 0.895 257 D HN 0.074 nan 8.370 nan 0.000 0.532 258 K N -0.622 119.798 120.400 0.033 0.000 2.414 258 K HA 0.242 4.563 4.320 0.000 0.000 0.204 258 K C 0.048 176.732 176.600 0.140 0.000 1.026 258 K CA -0.284 56.057 56.287 0.089 0.000 1.108 258 K CB 0.655 33.229 32.500 0.123 0.000 0.855 258 K HN 0.181 nan 8.250 nan 0.000 0.517 259 M N 1.183 120.828 119.600 0.075 0.000 2.142 259 M HA 0.197 4.677 4.480 0.000 0.000 0.299 259 M C -0.876 175.456 176.300 0.053 0.000 0.960 259 M CA -0.374 54.981 55.300 0.092 0.000 0.920 259 M CB 1.977 34.600 32.600 0.039 0.000 1.541 259 M HN -0.163 nan 8.290 nan 0.000 0.429 260 S N 3.843 119.577 115.700 0.057 0.000 2.510 260 S HA 0.474 4.944 4.470 0.000 0.000 0.279 260 S C -0.888 173.731 174.600 0.031 0.000 1.284 260 S CA -0.385 57.831 58.200 0.027 0.000 1.059 260 S CB 0.172 63.378 63.200 0.011 0.000 0.901 260 S HN 0.586 nan 8.310 nan 0.000 0.491 261 V N 5.209 125.134 119.914 0.018 0.000 2.483 261 V HA 0.515 4.635 4.120 0.000 0.000 0.297 261 V C 0.398 176.500 176.094 0.014 0.000 1.027 261 V CA -0.303 62.006 62.300 0.015 0.000 0.855 261 V CB 1.637 33.460 31.823 -0.001 0.000 0.995 261 V HN 1.019 nan 8.190 nan 0.000 0.424 262 S N 2.212 117.933 115.700 0.036 0.000 2.911 262 S HA 0.044 4.514 4.470 0.000 0.000 0.261 262 S C 1.055 175.687 174.600 0.052 0.000 1.021 262 S CA 0.560 58.785 58.200 0.042 0.000 1.222 262 S CB 0.803 64.092 63.200 0.148 0.000 1.171 262 S HN 0.461 nan 8.310 nan 0.000 0.669 263 V N 3.895 123.833 119.914 0.039 0.000 2.720 263 V HA -0.220 3.901 4.120 0.000 0.000 0.256 263 V C 2.037 178.131 176.094 -0.000 0.000 1.082 263 V CA 2.578 64.900 62.300 0.037 0.000 1.101 263 V CB -1.246 30.574 31.823 -0.005 0.000 0.693 263 V HN 0.850 nan 8.190 nan 0.000 0.479 264 N N 1.198 119.876 118.700 -0.036 0.000 2.289 264 N HA -0.248 4.492 4.740 0.000 0.000 0.184 264 N C 1.627 177.082 175.510 -0.092 0.000 1.016 264 N CA 1.770 54.785 53.050 -0.060 0.000 0.872 264 N CB -0.383 38.066 38.487 -0.063 0.000 0.973 264 N HN 0.705 nan 8.380 nan 0.000 0.433 265 K N -2.441 117.857 120.400 -0.170 0.000 2.367 265 K HA 0.118 4.438 4.320 0.000 0.000 0.195 265 K C 0.487 176.944 176.600 -0.238 0.000 1.060 265 K CA 0.052 56.168 56.287 -0.284 0.000 1.022 265 K CB 0.106 32.304 32.500 -0.502 0.000 0.894 265 K HN 0.128 nan 8.250 nan 0.000 0.540 266 Y N 1.083 121.441 120.300 0.098 0.000 2.535 266 Y HA 0.328 4.879 4.550 0.000 0.000 0.264 266 Y C 1.213 177.188 175.900 0.125 0.000 1.087 266 Y CA 0.013 58.196 58.100 0.138 0.000 1.285 266 Y CB 0.823 39.318 38.460 0.059 0.000 1.200 266 Y HN 0.300 nan 8.280 nan 0.000 0.514 267 G N 1.170 110.094 108.800 0.206 0.000 2.681 267 G HA2 -0.287 3.674 3.960 0.000 0.000 0.220 267 G HA3 -0.287 3.674 3.960 0.000 0.000 0.220 267 G C -0.612 174.373 174.900 0.141 0.000 1.353 267 G CA -0.407 44.770 45.100 0.129 0.000 0.872 267 G HN 0.290 nan 8.290 nan 0.000 0.557 268 N N 0.888 119.651 118.700 0.106 0.000 2.411 268 N HA 0.418 5.159 4.740 0.000 0.000 0.259 268 N C 1.250 176.957 175.510 0.330 0.000 1.103 268 N CA 0.687 53.842 53.050 0.174 0.000 0.954 268 N CB 0.708 39.285 38.487 0.150 0.000 1.085 268 N HN 1.073 nan 8.380 nan 0.000 0.485 269 T N 0.359 115.071 114.554 0.264 0.000 3.215 269 T HA 0.198 4.548 4.350 0.000 0.000 0.271 269 T C 0.864 175.662 174.700 0.162 0.000 1.012 269 T CA 0.059 62.282 62.100 0.205 0.000 0.899 269 T CB -0.303 68.619 68.868 0.089 0.000 1.089 269 T HN 0.473 nan 8.240 nan 0.000 0.552 270 S N 1.734 117.579 115.700 0.241 0.000 4.112 270 S HA -0.383 4.087 4.470 0.000 0.000 0.602 270 S C 1.914 176.517 174.600 0.004 0.000 1.939 270 S CA 1.755 60.010 58.200 0.092 0.000 4.230 270 S CB -1.664 61.545 63.200 0.015 0.000 0.245 270 S HN 1.558 nan 8.310 nan 0.000 0.530 271 A N 0.926 123.727 122.820 -0.031 0.000 2.070 271 A HA 0.328 4.648 4.320 0.000 0.000 0.220 271 A C 2.434 179.973 177.584 -0.074 0.000 1.159 271 A CA 2.388 54.413 52.037 -0.020 0.000 0.656 271 A CB -1.176 17.834 19.000 0.016 0.000 0.800 271 A HN 1.659 nan 8.150 nan 0.000 0.453 272 A N -1.102 121.671 122.820 -0.077 0.000 2.123 272 A HA 0.129 4.449 4.320 0.000 0.000 0.214 272 A C 2.202 179.701 177.584 -0.141 0.000 1.152 272 A CA 1.370 53.310 52.037 -0.162 0.000 0.728 272 A CB -0.677 18.248 19.000 -0.125 0.000 0.814 272 A HN 0.494 nan 8.150 nan 0.000 0.464 273 S N 0.459 116.154 115.700 -0.010 0.000 2.404 273 S HA -0.249 4.221 4.470 0.000 0.000 0.230 273 S C 1.865 176.488 174.600 0.039 0.000 1.046 273 S CA 2.072 60.318 58.200 0.076 0.000 1.135 273 S CB -0.517 62.873 63.200 0.316 0.000 1.056 273 S HN 0.533 nan 8.310 nan 0.000 0.426 274 I N 2.214 122.816 120.570 0.053 0.000 2.208 274 I HA -0.122 4.048 4.170 0.000 0.000 0.245 274 I C -0.896 175.224 176.117 0.004 0.000 1.097 274 I CA 1.204 62.542 61.300 0.063 0.000 1.363 274 I CB -1.256 36.838 38.000 0.157 0.000 1.051 274 I HN 0.357 nan 8.210 nan 0.000 0.413 275 P HA -0.140 nan 4.420 nan 0.000 0.216 275 P C 1.976 179.350 177.300 0.124 0.000 1.153 275 P CA 1.387 64.501 63.100 0.024 0.000 0.848 275 P CB 0.016 31.525 31.700 -0.317 0.000 0.787 276 L N -1.189 120.000 121.223 -0.055 0.000 2.083 276 L HA -0.169 4.171 4.340 0.000 0.000 0.209 276 L C 2.572 179.471 176.870 0.048 0.000 1.083 276 L CA 1.467 56.240 54.840 -0.111 0.000 0.752 276 L CB -0.926 40.854 42.059 -0.465 0.000 0.899 276 L HN 0.051 nan 8.230 nan 0.000 0.433 277 S N -0.012 115.720 115.700 0.054 0.000 2.355 277 S HA -0.107 4.363 4.470 0.000 0.000 0.222 277 S C 1.963 176.558 174.600 -0.008 0.000 1.031 277 S CA 0.949 59.188 58.200 0.065 0.000 0.993 277 S CB -0.139 63.093 63.200 0.055 0.000 0.859 277 S HN 0.258 nan 8.310 nan 0.000 0.453 278 I N 1.406 121.936 120.570 -0.067 0.000 2.194 278 I HA -0.249 3.921 4.170 0.000 0.000 0.246 278 I C 2.299 178.245 176.117 -0.285 0.000 1.093 278 I CA 1.836 62.968 61.300 -0.280 0.000 1.355 278 I CB -0.539 37.191 38.000 -0.449 0.000 1.046 278 I HN 0.376 nan 8.210 nan 0.000 0.413 279 D N 0.621 121.010 120.400 -0.018 0.000 2.103 279 D HA -0.314 4.327 4.640 0.000 0.000 0.190 279 D C 2.204 178.538 176.300 0.057 0.000 0.997 279 D CA 1.944 56.042 54.000 0.163 0.000 0.833 279 D CB -0.151 40.841 40.800 0.321 0.000 0.961 279 D HN 0.356 nan 8.370 nan 0.000 0.447 280 Q N -0.226 119.614 119.800 0.067 0.000 2.077 280 Q HA -0.232 4.109 4.340 0.000 0.000 0.206 280 Q C 1.822 177.810 176.000 -0.021 0.000 0.989 280 Q CA 1.584 57.414 55.803 0.045 0.000 0.853 280 Q CB -0.073 28.708 28.738 0.071 0.000 0.907 280 Q HN 0.268 nan 8.270 nan 0.000 0.418 281 E N 0.533 120.688 120.200 -0.074 0.000 2.153 281 E HA -0.140 4.210 4.350 0.000 0.000 0.194 281 E C 2.117 178.625 176.600 -0.153 0.000 0.988 281 E CA 0.776 57.103 56.400 -0.122 0.000 0.811 281 E CB -0.170 29.426 29.700 -0.174 0.000 0.746 281 E HN 0.467 nan 8.360 nan 0.000 0.466 282 L N 0.460 121.576 121.223 -0.179 0.000 2.044 282 L HA -0.128 4.212 4.340 0.000 0.000 0.205 282 L C 2.364 179.205 176.870 -0.048 0.000 1.075 282 L CA 1.149 55.897 54.840 -0.154 0.000 0.747 282 L CB -0.182 41.789 42.059 -0.146 0.000 0.903 282 L HN 0.016 nan 8.230 nan 0.000 0.435 283 K N -0.164 120.230 120.400 -0.010 0.000 2.209 283 K HA -0.102 4.219 4.320 0.000 0.000 0.204 283 K C 1.254 177.855 176.600 0.002 0.000 1.048 283 K CA 0.994 57.292 56.287 0.017 0.000 0.940 283 K CB -0.079 32.445 32.500 0.040 0.000 0.729 283 K HN 0.233 nan 8.250 nan 0.000 0.451 284 N N -0.170 118.520 118.700 -0.016 0.000 2.322 284 N HA 0.036 4.776 4.740 0.000 0.000 0.194 284 N C 0.463 175.959 175.510 -0.024 0.000 1.126 284 N CA 0.765 53.804 53.050 -0.017 0.000 0.845 284 N CB 1.018 39.492 38.487 -0.021 0.000 0.976 284 N HN 0.312 nan 8.380 nan 0.000 0.475 285 G N 1.096 109.877 108.800 -0.031 0.000 2.179 285 G HA2 -0.296 3.665 3.960 0.000 0.000 0.257 285 G HA3 -0.296 3.665 3.960 0.000 0.000 0.257 285 G C 1.023 175.894 174.900 -0.048 0.000 1.010 285 G CA 0.287 45.367 45.100 -0.032 0.000 0.736 285 G HN 0.232 nan 8.290 nan 0.000 0.513 286 K N -1.251 119.105 120.400 -0.073 0.000 2.379 286 K HA 0.299 4.620 4.320 0.000 0.000 0.194 286 K C 0.640 177.167 176.600 -0.123 0.000 1.031 286 K CA 0.112 56.352 56.287 -0.080 0.000 1.037 286 K CB 0.540 32.996 32.500 -0.073 0.000 0.824 286 K HN 0.530 nan 8.250 nan 0.000 0.516 287 L N 1.703 122.816 121.223 -0.184 0.000 2.372 287 L HA 0.299 4.640 4.340 0.000 0.000 0.274 287 L C -0.972 175.751 176.870 -0.246 0.000 0.988 287 L CA -0.460 54.200 54.840 -0.300 0.000 0.833 287 L CB 1.152 42.879 42.059 -0.552 0.000 1.236 287 L HN 0.050 nan 8.230 nan 0.000 0.410 288 K N 2.051 122.379 120.400 -0.120 0.000 2.443 288 K HA 0.637 4.957 4.320 0.000 0.000 0.251 288 K C -1.102 175.611 176.600 0.189 0.000 0.972 288 K CA -0.977 55.332 56.287 0.036 0.000 0.833 288 K CB 1.399 33.919 32.500 0.034 0.000 1.317 288 K HN 0.291 nan 8.250 nan 0.000 0.441 289 D N 1.596 122.166 120.400 0.282 0.000 2.548 289 D HA -0.034 4.606 4.640 0.000 0.000 0.231 289 D C -0.055 176.345 176.300 0.167 0.000 1.142 289 D CA 1.280 55.443 54.000 0.271 0.000 0.866 289 D CB 0.121 41.013 40.800 0.152 0.000 1.190 289 D HN 0.734 nan 8.370 nan 0.000 0.469 290 D N -0.251 120.242 120.400 0.155 0.000 2.946 290 D HA -0.157 4.483 4.640 0.000 0.000 0.202 290 D C -0.515 175.843 176.300 0.097 0.000 1.068 290 D CA 0.887 54.947 54.000 0.101 0.000 1.011 290 D CB -0.567 40.272 40.800 0.064 0.000 1.105 290 D HN 0.431 nan 8.370 nan 0.000 0.425 291 D N 0.382 120.856 120.400 0.124 0.000 2.341 291 D HA 0.264 4.904 4.640 0.000 0.000 0.245 291 D C 0.251 176.602 176.300 0.084 0.000 1.106 291 D CA 0.572 54.614 54.000 0.071 0.000 0.905 291 D CB 0.839 41.653 40.800 0.022 0.000 1.202 291 D HN -0.144 nan 8.370 nan 0.000 0.426 292 T N 2.214 116.790 114.554 0.036 0.000 2.758 292 T HA 0.538 4.888 4.350 0.000 0.000 0.285 292 T C 0.343 175.021 174.700 -0.036 0.000 0.981 292 T CA -0.605 61.507 62.100 0.021 0.000 0.965 292 T CB 0.309 69.181 68.868 0.006 0.000 0.927 292 T HN 0.268 nan 8.240 nan 0.000 0.448 293 I N -0.005 120.543 120.570 -0.037 0.000 2.846 293 I HA 0.886 5.056 4.170 0.000 0.000 0.307 293 I C -1.171 174.850 176.117 -0.159 0.000 1.053 293 I CA -1.311 59.916 61.300 -0.123 0.000 1.050 293 I CB 1.990 39.933 38.000 -0.094 0.000 1.239 293 I HN 0.206 nan 8.210 nan 0.000 0.439 294 V N 5.367 125.096 119.914 -0.309 0.000 2.409 294 V HA 0.458 4.578 4.120 0.000 0.000 0.291 294 V C -0.063 175.961 176.094 -0.117 0.000 1.020 294 V CA -0.471 61.664 62.300 -0.274 0.000 0.848 294 V CB 1.628 33.100 31.823 -0.585 0.000 0.990 294 V HN 0.521 nan 8.190 nan 0.000 0.430 295 L N 5.610 126.843 121.223 0.016 0.000 2.317 295 L HA 0.795 5.135 4.340 0.000 0.000 0.281 295 L C -0.572 176.386 176.870 0.147 0.000 1.024 295 L CA -0.773 54.129 54.840 0.102 0.000 0.810 295 L CB 1.879 44.028 42.059 0.151 0.000 1.240 295 L HN 0.438 nan 8.230 nan 0.000 0.427 296 V N 2.073 122.100 119.914 0.189 0.000 2.777 296 V HA 0.930 5.050 4.120 0.000 0.000 0.306 296 V C -0.558 175.699 176.094 0.272 0.000 1.112 296 V CA 0.060 62.498 62.300 0.231 0.000 0.917 296 V CB 2.058 34.012 31.823 0.219 0.000 1.018 296 V HN 0.851 nan 8.190 nan 0.000 0.426 297 G N 4.731 113.716 108.800 0.307 0.000 2.690 297 G HA2 0.838 4.798 3.960 0.000 0.000 0.291 297 G HA3 0.838 4.798 3.960 0.000 0.000 0.291 297 G C -1.584 173.539 174.900 0.371 0.000 1.403 297 G CA -0.359 44.922 45.100 0.302 0.000 0.864 297 G HN 1.469 nan 8.290 nan 0.000 0.480 298 F N -0.951 119.133 119.950 0.223 0.000 2.664 298 F HA 0.960 5.487 4.527 0.000 0.000 0.317 298 F C 0.065 175.991 175.800 0.210 0.000 1.108 298 F CA -0.726 57.459 58.000 0.309 0.000 0.957 298 F CB 1.748 40.895 39.000 0.244 0.000 1.365 298 F HN 1.181 nan 8.300 nan 0.000 0.475 299 G N -0.641 108.240 108.800 0.136 0.000 2.441 299 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 299 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 299 G C -0.840 174.197 174.900 0.228 0.000 1.393 299 G CA -0.340 44.721 45.100 -0.067 0.000 0.796 299 G HN 1.185 nan 8.290 nan 0.000 0.494 300 G N -1.396 107.483 108.800 0.131 0.000 2.391 300 G HA2 0.530 4.491 3.960 0.000 0.000 0.234 300 G HA3 0.530 4.491 3.960 0.000 0.000 0.234 300 G C 1.024 175.972 174.900 0.080 0.000 1.284 300 G CA 1.319 46.499 45.100 0.133 0.000 0.873 300 G HN 2.060 nan 8.290 nan 0.000 0.549 301 G N 1.048 109.888 108.800 0.067 0.000 4.278 301 G HA2 -0.093 3.867 3.960 0.000 0.000 0.160 301 G HA3 -0.093 3.867 3.960 0.000 0.000 0.160 301 G C 0.220 175.122 174.900 0.003 0.000 2.002 301 G CA -0.327 44.789 45.100 0.027 0.000 1.013 301 G HN 0.728 nan 8.290 nan 0.000 0.315 302 L N 2.465 123.679 121.223 -0.016 0.000 2.418 302 L HA 0.657 4.997 4.340 0.000 0.000 0.265 302 L C 0.844 177.825 176.870 0.184 0.000 1.143 302 L CA 0.130 54.983 54.840 0.021 0.000 0.809 302 L CB 1.631 43.474 42.059 -0.361 0.000 1.124 302 L HN 0.612 nan 8.230 nan 0.000 0.456 303 T N -2.011 112.745 114.554 0.336 0.000 2.883 303 T HA 0.759 5.109 4.350 0.000 0.000 0.296 303 T C -1.268 173.844 174.700 0.687 0.000 1.117 303 T CA -0.777 61.524 62.100 0.335 0.000 1.006 303 T CB 1.931 70.817 68.868 0.031 0.000 1.191 303 T HN 0.752 nan 8.240 nan 0.000 0.508 304 W N -0.624 120.914 121.300 0.397 0.000 3.153 304 W HA 0.781 5.441 4.660 0.000 0.000 0.316 304 W C -1.044 175.695 176.519 0.366 0.000 1.255 304 W CA -0.972 56.600 57.345 0.378 0.000 1.192 304 W CB 0.766 30.451 29.460 0.375 0.000 1.400 304 W HN 1.089 nan 8.180 nan 0.000 0.568 305 G N 0.474 109.571 108.800 0.496 0.000 2.704 305 G HA2 0.935 4.895 3.960 0.000 0.000 0.293 305 G HA3 0.935 4.895 3.960 0.000 0.000 0.293 305 G C -1.974 173.131 174.900 0.343 0.000 1.421 305 G CA -0.370 44.923 45.100 0.323 0.000 0.870 305 G HN 1.669 nan 8.290 nan 0.000 0.492 306 A N 0.586 123.568 122.820 0.271 0.000 2.594 306 A HA 0.897 5.217 4.320 0.000 0.000 0.296 306 A C -0.606 177.095 177.584 0.194 0.000 1.061 306 A CA -0.154 52.022 52.037 0.232 0.000 0.689 306 A CB 1.506 20.650 19.000 0.240 0.000 1.280 306 A HN 2.046 nan 8.150 nan 0.000 0.406 307 M N -0.438 119.252 119.600 0.150 0.000 2.682 307 M HA 0.729 5.209 4.480 0.000 0.000 0.272 307 M C -1.330 175.016 176.300 0.076 0.000 1.232 307 M CA -0.396 54.986 55.300 0.136 0.000 0.849 307 M CB 1.946 34.632 32.600 0.143 0.000 1.695 307 M HN 0.402 nan 8.290 nan 0.000 0.481 308 T N 2.609 117.202 114.554 0.065 0.000 2.770 308 T HA 0.747 5.097 4.350 0.000 0.000 0.283 308 T C -0.735 173.994 174.700 0.048 0.000 0.988 308 T CA -0.407 61.708 62.100 0.025 0.000 0.957 308 T CB 0.653 69.528 68.868 0.012 0.000 0.930 308 T HN 0.505 nan 8.240 nan 0.000 0.443 309 I N 2.907 123.510 120.570 0.055 0.000 2.498 309 I HA 0.435 4.605 4.170 0.000 0.000 0.290 309 I C -0.091 176.091 176.117 0.108 0.000 1.032 309 I CA -0.980 60.376 61.300 0.092 0.000 1.073 309 I CB 2.404 40.498 38.000 0.157 0.000 1.251 309 I HN 0.304 nan 8.210 nan 0.000 0.426 310 K N 6.535 126.989 120.400 0.090 0.000 2.264 310 K HA 0.175 4.496 4.320 0.000 0.000 0.277 310 K C -0.497 176.185 176.600 0.137 0.000 1.067 310 K CA -0.534 55.813 56.287 0.100 0.000 0.900 310 K CB 1.016 33.548 32.500 0.053 0.000 1.124 310 K HN 0.546 nan 8.250 nan 0.000 0.469 311 W N 4.346 125.635 121.300 -0.020 0.000 2.170 311 W HA 0.195 4.855 4.660 0.000 0.000 0.342 311 W C 0.310 176.825 176.519 -0.007 0.000 1.294 311 W CA 2.013 59.346 57.345 -0.019 0.000 1.246 311 W CB 0.664 30.104 29.460 -0.034 0.000 1.156 311 W HN 0.916 nan 8.180 nan 0.000 0.572 312 G N 0.000 108.398 108.800 -0.670 0.000 5.446 312 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 312 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 312 G CA 0.000 44.867 45.100 -0.389 0.000 0.502 312 G HN 0.000 nan 8.290 nan 0.000 0.925