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 3grp_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMFKLTGRKA LVTGATGGIG EAIARCFHAQ GAIVGLHGTR EDKLKEIAAD DATA SEQUENCE LGKDVFVFSA NLSDRKSIKQ LAEVAEREME GIDILVNNAG XXXXXXXVRM DATA SEQUENCE QDQDWDDVLA VNLTAASTLT RELIHSMMRR RYGRIINITS IXXXXXXXGQ DATA SEQUENCE TNYCAAKAGL IGFSKALAQE IASRNITVNC IAPGFIKSXX XXXXXXXXXX DATA SEQUENCE AIMAMIPMKR MGIGEEIAFA TVYLASDEAA YLTGQTLHIN GGMAM 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.568 174.600 -0.053 0.000 1.055 0 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 M N 2.531 122.094 119.600 -0.063 0.000 2.216 1 M HA 0.469 4.952 4.480 0.005 0.000 0.356 1 M C -0.688 175.568 176.300 -0.073 0.000 1.205 1 M CA 0.271 55.438 55.300 -0.222 0.000 1.122 1 M CB -0.291 32.143 32.600 -0.277 0.000 1.571 1 M HN 0.849 nan 8.290 nan 0.000 0.464 2 F N 0.838 120.815 119.950 0.045 0.000 2.988 2 F HA -0.268 4.262 4.527 0.005 0.000 0.287 2 F C 0.177 175.997 175.800 0.034 0.000 0.781 2 F CA 0.213 58.250 58.000 0.061 0.000 1.221 2 F CB -1.398 37.660 39.000 0.098 0.000 1.392 2 F HN 0.468 nan 8.300 nan 0.000 0.425 3 K N 1.379 121.840 120.400 0.101 0.000 2.154 3 K HA 0.525 4.848 4.320 0.005 0.000 0.264 3 K C 0.763 177.374 176.600 0.018 0.000 1.008 3 K CA -0.377 55.944 56.287 0.057 0.000 0.937 3 K CB 0.907 33.418 32.500 0.019 0.000 1.002 3 K HN 0.283 nan 8.250 nan 0.000 0.469 4 L N 1.524 122.739 121.223 -0.013 0.000 3.110 4 L HA 0.125 4.468 4.340 0.005 0.000 0.266 4 L C -0.018 176.826 176.870 -0.043 0.000 1.257 4 L CA -0.267 54.537 54.840 -0.060 0.000 1.038 4 L CB 0.348 42.306 42.059 -0.169 0.000 1.395 4 L HN 0.465 nan 8.230 nan 0.000 0.566 5 T N 1.184 115.721 114.554 -0.029 0.000 2.822 5 T HA 0.182 4.535 4.350 0.005 0.000 0.288 5 T C 1.354 176.040 174.700 -0.023 0.000 0.991 5 T CA 1.279 63.363 62.100 -0.027 0.000 1.176 5 T CB 0.698 69.550 68.868 -0.026 0.000 0.951 5 T HN 0.707 nan 8.240 nan 0.000 0.526 6 G N 3.173 111.966 108.800 -0.010 0.000 2.225 6 G HA2 -0.247 3.716 3.960 0.005 0.000 0.254 6 G HA3 -0.247 3.716 3.960 0.005 0.000 0.254 6 G C 0.282 175.194 174.900 0.021 0.000 0.988 6 G CA -0.482 44.620 45.100 0.003 0.000 0.625 6 G HN 0.640 nan 8.290 nan 0.000 0.527 7 R N 0.451 120.963 120.500 0.020 0.000 2.441 7 R HA 0.588 4.931 4.340 0.005 0.000 0.284 7 R C -0.025 176.312 176.300 0.062 0.000 1.070 7 R CA -0.349 55.782 56.100 0.052 0.000 1.047 7 R CB 0.675 31.001 30.300 0.044 0.000 1.016 7 R HN 0.190 nan 8.270 nan 0.000 0.477 8 K N 1.015 121.463 120.400 0.081 0.000 2.211 8 K HA 0.533 4.856 4.320 0.005 0.000 0.275 8 K C -0.658 176.002 176.600 0.099 0.000 1.024 8 K CA -0.175 56.169 56.287 0.095 0.000 0.887 8 K CB 1.916 34.456 32.500 0.066 0.000 1.084 8 K HN 0.721 nan 8.250 nan 0.000 0.463 9 A N 3.083 125.999 122.820 0.160 0.000 2.356 9 A HA 0.625 4.948 4.320 0.005 0.000 0.310 9 A C -1.639 176.088 177.584 0.238 0.000 1.075 9 A CA -0.718 51.452 52.037 0.222 0.000 0.746 9 A CB 0.731 19.952 19.000 0.368 0.000 1.221 9 A HN 0.567 nan 8.150 nan 0.000 0.443 10 L N 3.526 124.855 121.223 0.178 0.000 2.287 10 L HA 0.678 5.021 4.340 0.005 0.000 0.287 10 L C -0.984 175.970 176.870 0.140 0.000 1.022 10 L CA -0.201 54.730 54.840 0.151 0.000 0.814 10 L CB 1.633 43.721 42.059 0.048 0.000 1.217 10 L HN 0.407 nan 8.230 nan 0.000 0.420 11 V N 3.898 123.898 119.914 0.145 0.000 2.378 11 V HA 0.493 4.616 4.120 0.005 0.000 0.288 11 V C 0.365 176.530 176.094 0.117 0.000 1.016 11 V CA -0.449 61.895 62.300 0.074 0.000 0.840 11 V CB 1.410 33.229 31.823 -0.006 0.000 0.994 11 V HN 0.879 nan 8.190 nan 0.000 0.431 12 T N 0.716 115.329 114.554 0.099 0.000 2.899 12 T HA 0.567 4.919 4.350 0.005 0.000 0.284 12 T C 1.043 175.840 174.700 0.162 0.000 1.004 12 T CA 0.251 62.472 62.100 0.201 0.000 1.043 12 T CB 1.436 70.345 68.868 0.067 0.000 1.013 12 T HN 1.873 nan 8.240 nan 0.000 0.518 13 G N 0.534 109.474 108.800 0.234 0.000 2.323 13 G HA2 -0.058 3.905 3.960 0.005 0.000 0.292 13 G HA3 -0.058 3.905 3.960 0.005 0.000 0.292 13 G C 0.753 175.658 174.900 0.008 0.000 1.040 13 G CA 0.096 45.239 45.100 0.071 0.000 0.942 13 G HN 1.506 nan 8.290 nan 0.000 0.506 14 A N -0.582 122.239 122.820 0.002 0.000 2.238 14 A HA 0.368 4.691 4.320 0.005 0.000 0.208 14 A C 2.384 179.944 177.584 -0.040 0.000 1.177 14 A CA 1.959 53.985 52.037 -0.020 0.000 0.804 14 A CB -0.336 18.668 19.000 0.007 0.000 0.823 14 A HN 1.396 nan 8.150 nan 0.000 0.482 15 T N -3.456 111.067 114.554 -0.052 0.000 3.023 15 T HA 0.350 4.703 4.350 0.005 0.000 0.266 15 T C 0.934 175.607 174.700 -0.046 0.000 1.093 15 T CA 0.850 62.918 62.100 -0.054 0.000 1.129 15 T CB 0.003 68.833 68.868 -0.064 0.000 0.899 15 T HN 0.521 nan 8.240 nan 0.000 0.491 16 G N -1.379 107.395 108.800 -0.043 0.000 2.733 16 G HA2 0.553 4.516 3.960 0.005 0.000 0.288 16 G HA3 0.553 4.516 3.960 0.005 0.000 0.288 16 G C 0.526 175.398 174.900 -0.047 0.000 1.373 16 G CA -0.212 44.864 45.100 -0.041 0.000 0.895 16 G HN 0.615 nan 8.290 nan 0.000 0.479 17 G N -0.158 108.614 108.800 -0.047 0.000 2.690 17 G HA2 -0.371 3.592 3.960 0.005 0.000 0.334 17 G HA3 -0.371 3.592 3.960 0.005 0.000 0.334 17 G C 1.435 176.293 174.900 -0.070 0.000 1.250 17 G CA 1.164 46.232 45.100 -0.053 0.000 0.994 17 G HN 0.995 nan 8.290 nan 0.000 0.549 18 I N 1.870 122.395 120.570 -0.074 0.000 2.252 18 I HA -0.012 4.160 4.170 0.005 0.000 0.245 18 I C 3.139 179.190 176.117 -0.109 0.000 1.102 18 I CA 1.614 62.857 61.300 -0.095 0.000 1.385 18 I CB -0.753 37.196 38.000 -0.085 0.000 1.064 18 I HN 0.580 nan 8.210 nan 0.000 0.414 19 G N 0.344 109.092 108.800 -0.088 0.000 2.446 19 G HA2 -0.327 3.636 3.960 0.005 0.000 0.217 19 G HA3 -0.327 3.636 3.960 0.005 0.000 0.217 19 G C 1.532 176.373 174.900 -0.099 0.000 1.168 19 G CA 1.065 46.111 45.100 -0.090 0.000 0.771 19 G HN 0.469 nan 8.290 nan 0.000 0.551 20 E N 0.492 120.645 120.200 -0.078 0.000 2.077 20 E HA -0.042 4.311 4.350 0.005 0.000 0.193 20 E C 2.767 179.317 176.600 -0.083 0.000 0.989 20 E CA 1.048 57.406 56.400 -0.070 0.000 0.800 20 E CB -0.283 29.383 29.700 -0.057 0.000 0.746 20 E HN 0.337 nan 8.360 nan 0.000 0.452 21 A N 1.055 123.813 122.820 -0.103 0.000 1.902 21 A HA -0.163 4.160 4.320 0.005 0.000 0.217 21 A C 2.167 179.662 177.584 -0.149 0.000 1.181 21 A CA 1.346 53.309 52.037 -0.123 0.000 0.623 21 A CB -0.623 18.280 19.000 -0.161 0.000 0.818 21 A HN 0.350 nan 8.150 nan 0.000 0.443 22 I N -0.264 120.182 120.570 -0.207 0.000 2.163 22 I HA -0.312 3.861 4.170 0.005 0.000 0.243 22 I C 3.007 178.903 176.117 -0.368 0.000 1.085 22 I CA 1.156 62.242 61.300 -0.355 0.000 1.347 22 I CB -0.366 37.351 38.000 -0.471 0.000 1.044 22 I HN 0.367 nan 8.210 nan 0.000 0.408 23 A N 0.800 123.488 122.820 -0.221 0.000 1.883 23 A HA -0.227 4.096 4.320 0.005 0.000 0.217 23 A C 2.391 180.018 177.584 0.071 0.000 1.186 23 A CA 1.676 53.676 52.037 -0.062 0.000 0.624 23 A CB -0.610 18.377 19.000 -0.023 0.000 0.822 23 A HN 0.328 nan 8.150 nan 0.000 0.444 24 R N -1.421 119.099 120.500 0.033 0.000 2.075 24 R HA -0.132 4.211 4.340 0.005 0.000 0.232 24 R C 2.376 178.778 176.300 0.168 0.000 1.126 24 R CA 1.390 57.541 56.100 0.085 0.000 0.963 24 R CB -0.857 29.463 30.300 0.033 0.000 0.858 24 R HN 0.659 nan 8.270 nan 0.000 0.435 25 C N 0.271 119.659 119.300 0.147 0.000 2.446 25 C HA -0.067 4.396 4.460 0.005 0.000 0.277 25 C C 2.421 177.639 174.990 0.380 0.000 1.275 25 C CA 0.327 59.490 59.018 0.242 0.000 1.727 25 C CB -1.077 26.784 27.740 0.202 0.000 2.010 25 C HN 0.380 nan 8.230 nan 0.000 0.486 26 F N 0.678 120.706 119.950 0.129 0.000 2.091 26 F HA -0.132 4.398 4.527 0.005 0.000 0.299 26 F C 2.567 178.452 175.800 0.142 0.000 1.103 26 F CA 2.042 60.120 58.000 0.131 0.000 1.228 26 F CB -1.640 37.434 39.000 0.123 0.000 0.984 26 F HN 0.469 nan 8.300 nan 0.000 0.477 27 H N -0.098 119.132 119.070 0.268 0.000 2.321 27 H HA -0.126 4.433 4.556 0.005 0.000 0.300 27 H C 2.158 177.563 175.328 0.129 0.000 1.087 27 H CA 1.550 57.697 56.048 0.164 0.000 1.319 27 H CB -0.115 29.721 29.762 0.123 0.000 1.379 27 H HN 0.200 nan 8.280 nan 0.000 0.501 28 A N 0.812 123.775 122.820 0.238 0.000 1.978 28 A HA -0.144 4.178 4.320 0.005 0.000 0.220 28 A C 2.137 179.778 177.584 0.094 0.000 1.170 28 A CA 1.309 53.442 52.037 0.159 0.000 0.636 28 A CB -0.191 18.919 19.000 0.183 0.000 0.810 28 A HN 0.444 nan 8.150 nan 0.000 0.448 29 Q N -1.449 118.417 119.800 0.111 0.000 2.320 29 Q HA 0.212 4.555 4.340 0.005 0.000 0.201 29 Q C 1.073 177.082 176.000 0.016 0.000 0.910 29 Q CA 0.705 56.554 55.803 0.078 0.000 0.946 29 Q CB 0.267 29.072 28.738 0.111 0.000 1.062 29 Q HN 0.966 nan 8.270 nan 0.000 0.503 30 G N 0.364 109.145 108.800 -0.031 0.000 2.175 30 G HA2 -0.257 3.705 3.960 0.005 0.000 0.244 30 G HA3 -0.257 3.705 3.960 0.005 0.000 0.244 30 G C 0.339 175.206 174.900 -0.056 0.000 0.982 30 G CA 0.038 45.098 45.100 -0.067 0.000 0.641 30 G HN 0.554 nan 8.290 nan 0.000 0.527 31 A N -0.033 122.771 122.820 -0.027 0.000 2.407 31 A HA 0.695 5.018 4.320 0.005 0.000 0.248 31 A C 0.542 178.172 177.584 0.077 0.000 1.082 31 A CA -0.061 51.984 52.037 0.013 0.000 0.785 31 A CB 0.308 19.305 19.000 -0.004 0.000 1.020 31 A HN 0.779 nan 8.150 nan 0.000 0.489 32 I N 2.464 123.105 120.570 0.118 0.000 2.337 32 I HA 0.205 4.378 4.170 0.005 0.000 0.291 32 I C -0.494 175.792 176.117 0.282 0.000 1.046 32 I CA -0.063 61.360 61.300 0.205 0.000 1.324 32 I CB 0.989 39.118 38.000 0.215 0.000 1.409 32 I HN 0.251 nan 8.210 nan 0.000 0.494 33 V N 5.749 125.872 119.914 0.348 0.000 2.435 33 V HA 0.590 4.713 4.120 0.005 0.000 0.290 33 V C 0.556 176.889 176.094 0.398 0.000 1.030 33 V CA -0.543 61.972 62.300 0.358 0.000 0.881 33 V CB 1.640 33.669 31.823 0.343 0.000 0.983 33 V HN 0.860 nan 8.190 nan 0.000 0.445 34 G N 4.874 113.906 108.800 0.387 0.000 2.422 34 G HA2 0.655 4.618 3.960 0.005 0.000 0.317 34 G HA3 0.655 4.618 3.960 0.005 0.000 0.317 34 G C -0.932 174.195 174.900 0.377 0.000 1.210 34 G CA -0.546 44.843 45.100 0.481 0.000 0.930 34 G HN 0.610 nan 8.290 nan 0.000 0.468 35 L N 3.549 124.951 121.223 0.299 0.000 2.264 35 L HA 0.384 4.727 4.340 0.005 0.000 0.289 35 L C 0.438 177.480 176.870 0.287 0.000 1.044 35 L CA -1.013 53.951 54.840 0.206 0.000 0.807 35 L CB 1.255 43.362 42.059 0.080 0.000 1.192 35 L HN 0.563 nan 8.230 nan 0.000 0.425 36 H N 2.714 121.895 119.070 0.185 0.000 2.479 36 H HA 0.776 5.334 4.556 0.004 0.000 0.335 36 H C -0.574 174.804 175.328 0.083 0.000 1.142 36 H CA 0.010 56.156 56.048 0.163 0.000 1.234 36 H CB 2.099 31.932 29.762 0.118 0.000 1.503 36 H HN 0.715 nan 8.280 nan 0.000 0.510 37 G N 1.546 109.743 108.800 -1.005 0.000 2.490 37 G HA2 0.164 4.127 3.960 0.005 0.000 0.308 37 G HA3 0.164 4.127 3.960 0.005 0.000 0.308 37 G C -0.311 174.260 174.900 -0.549 0.000 1.286 37 G CA 0.089 44.750 45.100 -0.731 0.000 0.825 37 G HN 0.526 nan 8.290 nan 0.000 0.479 38 T N -0.158 114.253 114.554 -0.238 0.000 3.056 38 T HA 0.160 4.512 4.350 0.005 0.000 0.241 38 T C 0.989 175.648 174.700 -0.068 0.000 1.006 38 T CA 0.235 62.273 62.100 -0.104 0.000 1.115 38 T CB 0.129 68.971 68.868 -0.043 0.000 0.939 38 T HN 0.279 nan 8.240 nan 0.000 0.462 39 R N 2.620 123.078 120.500 -0.070 0.000 2.325 39 R HA 0.342 4.685 4.340 0.005 0.000 0.323 39 R C 0.889 177.158 176.300 -0.052 0.000 1.177 39 R CA -0.062 56.009 56.100 -0.049 0.000 1.018 39 R CB 0.111 30.386 30.300 -0.042 0.000 1.070 39 R HN 0.395 nan 8.270 nan 0.000 0.495 40 E N 1.469 121.644 120.200 -0.041 0.000 2.097 40 E HA -0.274 4.079 4.350 0.005 0.000 0.196 40 E C 1.188 177.764 176.600 -0.040 0.000 1.000 40 E CA 1.875 58.252 56.400 -0.038 0.000 0.804 40 E CB 0.108 29.793 29.700 -0.024 0.000 0.740 40 E HN 0.659 nan 8.360 nan 0.000 0.454 41 D N 0.982 121.361 120.400 -0.034 0.000 2.117 41 D HA -0.198 4.445 4.640 0.005 0.000 0.197 41 D C 1.517 177.795 176.300 -0.038 0.000 0.987 41 D CA 1.173 55.153 54.000 -0.033 0.000 0.829 41 D CB -0.382 40.401 40.800 -0.027 0.000 0.961 41 D HN 0.084 nan 8.370 nan 0.000 0.460 42 K N -0.423 119.952 120.400 -0.040 0.000 2.057 42 K HA -0.060 4.263 4.320 0.005 0.000 0.207 42 K C 2.186 178.756 176.600 -0.049 0.000 1.049 42 K CA 0.464 56.725 56.287 -0.043 0.000 0.931 42 K CB -0.156 32.317 32.500 -0.043 0.000 0.714 42 K HN 0.073 nan 8.250 nan 0.000 0.440 43 L N 1.806 122.996 121.223 -0.055 0.000 2.013 43 L HA -0.224 4.119 4.340 0.005 0.000 0.212 43 L C 2.056 178.890 176.870 -0.060 0.000 1.073 43 L CA 1.800 56.605 54.840 -0.058 0.000 0.753 43 L CB -0.506 41.515 42.059 -0.063 0.000 0.890 43 L HN 0.094 nan 8.230 nan 0.000 0.432 44 K N -0.696 119.670 120.400 -0.058 0.000 2.097 44 K HA -0.153 4.170 4.320 0.005 0.000 0.205 44 K C 2.000 178.566 176.600 -0.057 0.000 1.050 44 K CA 1.217 57.468 56.287 -0.060 0.000 0.938 44 K CB -0.136 32.332 32.500 -0.053 0.000 0.718 44 K HN 0.423 nan 8.250 nan 0.000 0.442 45 E N 0.896 121.066 120.200 -0.050 0.000 2.051 45 E HA -0.165 4.188 4.350 0.005 0.000 0.192 45 E C 2.040 178.608 176.600 -0.053 0.000 0.991 45 E CA 1.089 57.462 56.400 -0.046 0.000 0.799 45 E CB -0.114 29.562 29.700 -0.039 0.000 0.748 45 E HN 0.256 nan 8.360 nan 0.000 0.449 46 I N 0.989 121.526 120.570 -0.056 0.000 2.202 46 I HA -0.241 3.931 4.170 0.005 0.000 0.242 46 I C 2.545 178.612 176.117 -0.083 0.000 1.091 46 I CA 0.898 62.160 61.300 -0.062 0.000 1.368 46 I CB -0.297 37.670 38.000 -0.055 0.000 1.058 46 I HN 0.076 nan 8.210 nan 0.000 0.410 47 A N 0.844 123.615 122.820 -0.083 0.000 1.908 47 A HA -0.195 4.128 4.320 0.005 0.000 0.218 47 A C 2.546 180.064 177.584 -0.110 0.000 1.181 47 A CA 1.959 53.934 52.037 -0.103 0.000 0.627 47 A CB -0.907 18.034 19.000 -0.099 0.000 0.818 47 A HN 0.433 nan 8.150 nan 0.000 0.445 48 A N -0.100 122.668 122.820 -0.086 0.000 1.933 48 A HA -0.188 4.135 4.320 0.005 0.000 0.218 48 A C 1.748 179.287 177.584 -0.075 0.000 1.175 48 A CA 1.983 53.975 52.037 -0.074 0.000 0.628 48 A CB -0.582 18.384 19.000 -0.057 0.000 0.814 48 A HN 0.464 nan 8.150 nan 0.000 0.444 49 D N 0.011 120.364 120.400 -0.079 0.000 2.117 49 D HA -0.085 4.558 4.640 0.005 0.000 0.198 49 D C 1.931 178.164 176.300 -0.112 0.000 0.982 49 D CA 1.039 54.994 54.000 -0.075 0.000 0.828 49 D CB -0.258 40.504 40.800 -0.063 0.000 0.967 49 D HN 0.479 nan 8.370 nan 0.000 0.464 50 L N -0.803 120.302 121.223 -0.196 0.000 2.131 50 L HA 0.120 4.463 4.340 0.005 0.000 0.206 50 L C 2.001 178.696 176.870 -0.292 0.000 1.087 50 L CA 0.870 55.462 54.840 -0.412 0.000 0.767 50 L CB -0.513 41.122 42.059 -0.706 0.000 0.917 50 L HN 0.220 nan 8.230 nan 0.000 0.441 51 G N -0.426 108.274 108.800 -0.167 0.000 4.257 51 G HA2 -0.315 3.648 3.960 0.005 0.000 0.270 51 G HA3 -0.315 3.648 3.960 0.005 0.000 0.270 51 G C 0.259 175.134 174.900 -0.042 0.000 1.717 51 G CA 0.149 45.208 45.100 -0.069 0.000 1.170 51 G HN 0.479 nan 8.290 nan 0.000 0.642 52 K N 0.665 121.094 120.400 0.048 0.000 2.166 52 K HA 0.791 5.114 4.320 0.005 0.000 0.245 52 K C 0.923 177.623 176.600 0.166 0.000 0.967 52 K CA 1.262 57.583 56.287 0.057 0.000 0.863 52 K CB 0.134 32.666 32.500 0.054 0.000 1.107 52 K HN 2.537 nan 8.250 nan 0.000 0.436 53 D N -1.412 119.019 120.400 0.052 0.000 2.907 53 D HA -0.026 4.617 4.640 0.005 0.000 0.226 53 D C -0.090 176.287 176.300 0.128 0.000 1.141 53 D CA 1.046 55.106 54.000 0.100 0.000 0.779 53 D CB -2.389 38.500 40.800 0.148 0.000 1.095 53 D HN 1.186 nan 8.370 nan 0.000 0.430 54 V N -0.874 118.997 119.914 -0.071 0.000 2.588 54 V HA 0.855 4.978 4.120 0.005 0.000 0.304 54 V C -0.224 175.704 176.094 -0.277 0.000 1.042 54 V CA -1.092 61.181 62.300 -0.046 0.000 0.877 54 V CB 1.743 33.534 31.823 -0.055 0.000 0.996 54 V HN 0.409 nan 8.190 nan 0.000 0.425 55 F N 2.456 122.383 119.950 -0.038 0.000 2.507 55 F HA 0.767 5.296 4.527 0.005 0.000 0.327 55 F C 0.038 175.610 175.800 -0.379 0.000 1.068 55 F CA -0.918 56.944 58.000 -0.230 0.000 0.965 55 F CB 2.196 41.079 39.000 -0.195 0.000 1.192 55 F HN 0.182 nan 8.300 nan 0.000 0.476 56 V N 3.115 122.762 119.914 -0.445 0.000 2.531 56 V HA 0.493 4.616 4.120 0.005 0.000 0.301 56 V C -1.122 174.599 176.094 -0.623 0.000 1.034 56 V CA -0.913 61.161 62.300 -0.377 0.000 0.865 56 V CB 1.659 33.367 31.823 -0.192 0.000 0.995 56 V HN 0.519 nan 8.190 nan 0.000 0.424 57 F N 1.833 121.846 119.950 0.105 0.000 2.547 57 F HA 0.610 5.140 4.527 0.005 0.000 0.316 57 F C 0.369 176.222 175.800 0.089 0.000 1.121 57 F CA -0.528 57.539 58.000 0.112 0.000 0.911 57 F CB 2.346 41.433 39.000 0.145 0.000 1.179 57 F HN 0.300 nan 8.300 nan 0.000 0.443 58 S N 1.948 117.790 115.700 0.238 0.000 2.475 58 S HA 0.933 5.406 4.470 0.005 0.000 0.298 58 S C -0.745 173.984 174.600 0.215 0.000 1.119 58 S CA -0.660 57.623 58.200 0.138 0.000 1.085 58 S CB 1.719 64.953 63.200 0.057 0.000 1.028 58 S HN 0.854 nan 8.310 nan 0.000 0.489 59 A N 1.673 124.650 122.820 0.262 0.000 2.583 59 A HA 0.673 4.996 4.320 0.005 0.000 0.298 59 A C -0.575 177.163 177.584 0.257 0.000 1.055 59 A CA -0.551 51.627 52.037 0.236 0.000 0.714 59 A CB 0.113 19.224 19.000 0.184 0.000 1.277 59 A HN 0.960 nan 8.150 nan 0.000 0.406 60 N N 1.412 120.185 118.700 0.122 0.000 2.420 60 N HA 0.460 5.203 4.740 0.005 0.000 0.262 60 N C 0.515 176.055 175.510 0.050 0.000 1.144 60 N CA 0.025 53.127 53.050 0.086 0.000 0.952 60 N CB 0.062 38.576 38.487 0.044 0.000 1.081 60 N HN 0.667 nan 8.380 nan 0.000 0.480 61 L N 0.967 122.219 121.223 0.049 0.000 2.650 61 L HA -0.007 4.336 4.340 0.005 0.000 0.235 61 L C 1.811 178.664 176.870 -0.027 0.000 1.149 61 L CA 0.539 55.365 54.840 -0.023 0.000 0.887 61 L CB -0.331 41.707 42.059 -0.035 0.000 1.021 61 L HN 0.778 nan 8.230 nan 0.000 0.441 62 S N -2.804 112.890 115.700 -0.010 0.000 2.503 62 S HA 0.006 4.479 4.470 0.005 0.000 0.217 62 S C 0.520 175.106 174.600 -0.022 0.000 0.999 62 S CA -0.308 57.881 58.200 -0.018 0.000 0.914 62 S CB 0.055 63.252 63.200 -0.006 0.000 0.782 62 S HN 0.310 nan 8.310 nan 0.000 0.520 63 D N 1.146 121.535 120.400 -0.019 0.000 2.256 63 D HA 0.381 5.024 4.640 0.005 0.000 0.240 63 D C 0.867 177.147 176.300 -0.032 0.000 1.062 63 D CA -0.767 53.220 54.000 -0.021 0.000 0.832 63 D CB 1.595 42.389 40.800 -0.011 0.000 1.135 63 D HN 0.021 nan 8.370 nan 0.000 0.484 64 R N 3.342 123.820 120.500 -0.036 0.000 2.080 64 R HA -0.121 4.222 4.340 0.005 0.000 0.236 64 R C 1.511 177.786 176.300 -0.041 0.000 1.137 64 R CA 1.555 57.628 56.100 -0.045 0.000 0.943 64 R CB 0.102 30.377 30.300 -0.042 0.000 0.846 64 R HN 0.381 nan 8.270 nan 0.000 0.431 65 K N -0.270 120.111 120.400 -0.031 0.000 2.103 65 K HA -0.148 4.175 4.320 0.005 0.000 0.207 65 K C 2.246 178.829 176.600 -0.028 0.000 1.048 65 K CA 1.589 57.859 56.287 -0.028 0.000 0.930 65 K CB -0.235 32.253 32.500 -0.019 0.000 0.716 65 K HN 0.162 nan 8.250 nan 0.000 0.444 66 S N 0.951 116.637 115.700 -0.024 0.000 2.383 66 S HA -0.055 4.418 4.470 0.005 0.000 0.227 66 S C 1.903 176.478 174.600 -0.041 0.000 1.026 66 S CA 0.681 58.870 58.200 -0.018 0.000 0.981 66 S CB -0.104 63.095 63.200 -0.003 0.000 0.818 66 S HN 0.183 nan 8.310 nan 0.000 0.472 67 I N 0.710 121.244 120.570 -0.060 0.000 2.252 67 I HA -0.113 4.060 4.170 0.005 0.000 0.245 67 I C 2.515 178.578 176.117 -0.090 0.000 1.102 67 I CA 1.077 62.321 61.300 -0.093 0.000 1.385 67 I CB -0.200 37.741 38.000 -0.098 0.000 1.064 67 I HN 0.176 nan 8.210 nan 0.000 0.414 68 K N 0.553 120.911 120.400 -0.070 0.000 2.057 68 K HA -0.239 4.084 4.320 0.005 0.000 0.207 68 K C 2.152 178.713 176.600 -0.066 0.000 1.049 68 K CA 1.323 57.571 56.287 -0.066 0.000 0.931 68 K CB -0.203 32.266 32.500 -0.053 0.000 0.714 68 K HN 0.246 nan 8.250 nan 0.000 0.440 69 Q N 0.244 120.012 119.800 -0.053 0.000 2.084 69 Q HA -0.162 4.181 4.340 0.005 0.000 0.202 69 Q C 1.975 177.935 176.000 -0.067 0.000 0.978 69 Q CA 1.342 57.119 55.803 -0.043 0.000 0.844 69 Q CB -0.114 28.613 28.738 -0.018 0.000 0.898 69 Q HN 0.254 nan 8.270 nan 0.000 0.426 70 L N 0.453 121.624 121.223 -0.086 0.000 2.017 70 L HA -0.101 4.242 4.340 0.005 0.000 0.208 70 L C 2.170 178.907 176.870 -0.221 0.000 1.073 70 L CA 2.317 57.070 54.840 -0.145 0.000 0.745 70 L CB -0.962 41.003 42.059 -0.157 0.000 0.894 70 L HN 0.240 nan 8.230 nan 0.000 0.432 71 A N -0.855 121.864 122.820 -0.169 0.000 1.883 71 A HA -0.226 4.097 4.320 0.005 0.000 0.217 71 A C 2.306 179.803 177.584 -0.145 0.000 1.186 71 A CA 1.761 53.703 52.037 -0.158 0.000 0.624 71 A CB -0.787 18.148 19.000 -0.108 0.000 0.822 71 A HN 0.582 nan 8.150 nan 0.000 0.444 72 E N -0.074 120.061 120.200 -0.109 0.000 2.023 72 E HA -0.154 4.199 4.350 0.005 0.000 0.196 72 E C 2.195 178.738 176.600 -0.095 0.000 1.003 72 E CA 1.790 58.141 56.400 -0.081 0.000 0.809 72 E CB -0.330 29.337 29.700 -0.055 0.000 0.755 72 E HN 0.333 nan 8.360 nan 0.000 0.449 73 V N 1.237 121.085 119.914 -0.109 0.000 2.307 73 V HA -0.249 3.874 4.120 0.005 0.000 0.245 73 V C 2.539 178.518 176.094 -0.192 0.000 1.045 73 V CA 1.857 64.108 62.300 -0.081 0.000 1.024 73 V CB -0.917 30.906 31.823 -0.000 0.000 0.651 73 V HN 0.331 nan 8.190 nan 0.000 0.449 74 A N 0.028 122.544 122.820 -0.506 0.000 1.902 74 A HA -0.291 4.032 4.320 0.005 0.000 0.217 74 A C 2.252 179.629 177.584 -0.345 0.000 1.181 74 A CA 2.104 53.659 52.037 -0.803 0.000 0.623 74 A CB -0.567 17.795 19.000 -1.063 0.000 0.818 74 A HN 0.670 nan 8.150 nan 0.000 0.443 75 E N -0.421 119.640 120.200 -0.230 0.000 2.110 75 E HA -0.219 4.134 4.350 0.005 0.000 0.193 75 E C 2.232 178.776 176.600 -0.093 0.000 0.988 75 E CA 1.286 57.607 56.400 -0.131 0.000 0.804 75 E CB -0.143 29.507 29.700 -0.084 0.000 0.745 75 E HN 0.564 nan 8.360 nan 0.000 0.458 76 R N 0.281 120.735 120.500 -0.077 0.000 2.055 76 R HA -0.103 4.240 4.340 0.005 0.000 0.228 76 R C 2.164 178.446 176.300 -0.031 0.000 1.143 76 R CA 1.695 57.775 56.100 -0.033 0.000 0.945 76 R CB -0.107 30.190 30.300 -0.006 0.000 0.841 76 R HN 0.282 nan 8.270 nan 0.000 0.429 77 E N 0.072 120.258 120.200 -0.024 0.000 2.106 77 E HA -0.177 4.175 4.350 0.005 0.000 0.192 77 E C 1.949 178.392 176.600 -0.262 0.000 0.984 77 E CA 1.273 57.668 56.400 -0.009 0.000 0.806 77 E CB -0.038 29.762 29.700 0.168 0.000 0.750 77 E HN 0.413 nan 8.360 nan 0.000 0.458 78 M N 0.022 119.374 119.600 -0.413 0.000 2.558 78 M HA -0.008 4.475 4.480 0.005 0.000 0.255 78 M C -0.318 175.885 176.300 -0.162 0.000 1.113 78 M CA 0.580 55.577 55.300 -0.506 0.000 1.097 78 M CB 0.096 32.450 32.600 -0.411 0.000 1.426 78 M HN -0.044 nan 8.290 nan 0.000 0.488 79 E N 0.968 121.113 120.200 -0.093 0.000 2.287 79 E HA -0.106 4.247 4.350 0.005 0.000 0.229 79 E C 0.070 176.659 176.600 -0.019 0.000 1.194 79 E CA 0.288 56.671 56.400 -0.028 0.000 0.704 79 E CB -2.143 27.562 29.700 0.009 0.000 1.216 79 E HN 0.750 nan 8.360 nan 0.000 0.381 80 G N -0.093 108.687 108.800 -0.033 0.000 3.069 80 G HA2 -0.051 3.912 3.960 0.005 0.000 0.686 80 G HA3 -0.051 3.912 3.960 0.005 0.000 0.686 80 G C -0.493 174.396 174.900 -0.017 0.000 1.161 80 G CA -0.526 44.565 45.100 -0.016 0.000 0.804 80 G HN 0.201 nan 8.290 nan 0.000 0.608 81 I N 2.223 122.782 120.570 -0.018 0.000 2.406 81 I HA 0.339 4.512 4.170 0.005 0.000 0.290 81 I C 0.267 176.382 176.117 -0.003 0.000 0.999 81 I CA -0.987 60.307 61.300 -0.011 0.000 1.124 81 I CB 1.796 39.775 38.000 -0.035 0.000 1.289 81 I HN 0.553 nan 8.210 nan 0.000 0.441 82 D N 5.669 126.081 120.400 0.020 0.000 2.262 82 D HA 0.227 4.870 4.640 0.005 0.000 0.212 82 D C 0.420 176.656 176.300 -0.106 0.000 0.964 82 D CA 1.229 55.217 54.000 -0.020 0.000 0.875 82 D CB 0.975 41.868 40.800 0.155 0.000 0.996 82 D HN 0.304 nan 8.370 nan 0.000 0.497 83 I N 1.516 122.072 120.570 -0.023 0.000 2.418 83 I HA 0.203 4.376 4.170 0.005 0.000 0.287 83 I C -1.101 175.056 176.117 0.067 0.000 1.008 83 I CA -0.909 60.394 61.300 0.005 0.000 1.104 83 I CB 2.620 40.640 38.000 0.034 0.000 1.264 83 I HN -0.208 nan 8.210 nan 0.000 0.438 84 L N 8.462 129.713 121.223 0.047 0.000 2.305 84 L HA 0.592 4.935 4.340 0.005 0.000 0.284 84 L C -0.907 176.009 176.870 0.076 0.000 1.013 84 L CA -0.383 54.489 54.840 0.053 0.000 0.819 84 L CB 1.614 43.681 42.059 0.012 0.000 1.227 84 L HN 0.317 nan 8.230 nan 0.000 0.417 85 V N 5.452 125.418 119.914 0.086 0.000 2.328 85 V HA 0.433 4.556 4.120 0.005 0.000 0.278 85 V C -0.177 175.926 176.094 0.015 0.000 1.021 85 V CA -0.715 61.615 62.300 0.050 0.000 0.838 85 V CB 0.988 32.815 31.823 0.005 0.000 0.999 85 V HN 0.711 nan 8.190 nan 0.000 0.447 86 N N 4.186 122.892 118.700 0.009 0.000 2.415 86 N HA 0.185 4.928 4.740 0.005 0.000 0.246 86 N C 0.545 176.049 175.510 -0.011 0.000 1.078 86 N CA 0.065 53.111 53.050 -0.007 0.000 0.942 86 N CB 1.436 39.920 38.487 -0.006 0.000 1.140 86 N HN 0.785 nan 8.380 nan 0.000 0.501 87 N N 1.504 120.198 118.700 -0.010 0.000 2.372 87 N HA 0.055 4.798 4.740 0.005 0.000 0.242 87 N C -0.189 175.320 175.510 -0.002 0.000 1.124 87 N CA -0.143 52.898 53.050 -0.014 0.000 0.824 87 N CB 0.132 38.603 38.487 -0.027 0.000 1.468 87 N HN 0.409 nan 8.380 nan 0.000 0.470 88 A N 0.562 123.396 122.820 0.023 0.000 2.600 88 A HA 0.422 4.745 4.320 0.005 0.000 0.253 88 A C 0.726 178.318 177.584 0.014 0.000 0.997 88 A CA 1.010 53.071 52.037 0.040 0.000 0.820 88 A CB -0.887 18.157 19.000 0.073 0.000 0.888 88 A HN 0.485 nan 8.150 nan 0.000 0.508 98 R N 4.000 124.510 120.500 0.016 0.000 2.389 98 R HA 0.552 4.895 4.340 0.005 0.000 0.295 98 R C 0.051 176.365 176.300 0.023 0.000 1.075 98 R CA -0.496 55.614 56.100 0.017 0.000 1.005 98 R CB 0.942 31.252 30.300 0.016 0.000 0.987 98 R HN 0.838 nan 8.270 nan 0.000 0.452 99 M N 4.968 124.582 119.600 0.023 0.000 2.220 99 M HA 0.008 4.491 4.480 0.005 0.000 0.343 99 M C -0.076 176.242 176.300 0.031 0.000 1.470 99 M CA 0.658 55.976 55.300 0.030 0.000 1.161 99 M CB 0.839 33.456 32.600 0.028 0.000 1.737 99 M HN 0.786 nan 8.290 nan 0.000 0.464 100 Q N 1.905 121.731 119.800 0.042 0.000 2.462 100 Q HA 0.000 4.343 4.340 0.005 0.000 0.224 100 Q C 0.723 176.746 176.000 0.038 0.000 0.911 100 Q CA 0.555 56.382 55.803 0.040 0.000 0.925 100 Q CB 0.698 29.470 28.738 0.058 0.000 1.063 100 Q HN 0.754 nan 8.270 nan 0.000 0.572 101 D N 0.746 121.197 120.400 0.085 0.000 2.234 101 D HA -0.092 4.551 4.640 0.005 0.000 0.205 101 D C 1.073 177.394 176.300 0.035 0.000 0.962 101 D CA 0.981 55.051 54.000 0.117 0.000 0.855 101 D CB 0.173 41.108 40.800 0.224 0.000 0.951 101 D HN 0.276 nan 8.370 nan 0.000 0.500 102 Q N 0.175 120.005 119.800 0.050 0.000 2.220 102 Q HA 0.043 4.386 4.340 0.005 0.000 0.205 102 Q C -0.168 175.870 176.000 0.063 0.000 0.865 102 Q CA 0.030 55.868 55.803 0.060 0.000 0.960 102 Q CB 0.836 29.609 28.738 0.059 0.000 1.097 102 Q HN 0.077 nan 8.270 nan 0.000 0.493 103 D N 0.826 121.246 120.400 0.035 0.000 2.499 103 D HA -0.026 4.617 4.640 0.005 0.000 0.225 103 D C 0.475 176.799 176.300 0.039 0.000 1.124 103 D CA -0.450 53.578 54.000 0.045 0.000 0.938 103 D CB 0.069 40.879 40.800 0.017 0.000 1.014 103 D HN 0.264 nan 8.370 nan 0.000 0.517 104 W N 4.235 125.487 121.300 -0.081 0.000 2.302 104 W HA -0.251 4.411 4.660 0.003 0.000 0.320 104 W C 0.612 177.075 176.519 -0.092 0.000 1.241 104 W CA 1.411 58.698 57.345 -0.097 0.000 1.264 104 W CB -0.016 29.403 29.460 -0.069 0.000 1.154 104 W HN 0.342 nan 8.180 nan 0.000 0.483 105 D N 0.188 120.702 120.400 0.190 0.000 2.133 105 D HA -0.218 4.425 4.640 0.005 0.000 0.195 105 D C 1.623 177.874 176.300 -0.082 0.000 0.997 105 D CA 2.198 56.238 54.000 0.067 0.000 0.840 105 D CB -0.819 40.042 40.800 0.100 0.000 0.947 105 D HN 0.245 nan 8.370 nan 0.000 0.452 106 D N -0.493 119.860 120.400 -0.079 0.000 2.123 106 D HA -0.081 4.562 4.640 0.005 0.000 0.200 106 D C 2.026 178.220 176.300 -0.175 0.000 0.976 106 D CA 0.437 54.379 54.000 -0.097 0.000 0.831 106 D CB 0.186 40.953 40.800 -0.056 0.000 0.974 106 D HN -0.056 nan 8.370 nan 0.000 0.469 107 V N 0.776 120.522 119.914 -0.279 0.000 2.343 107 V HA -0.188 3.935 4.120 0.005 0.000 0.247 107 V C 2.490 178.337 176.094 -0.412 0.000 1.051 107 V CA 0.928 62.981 62.300 -0.411 0.000 1.036 107 V CB -0.366 31.052 31.823 -0.674 0.000 0.654 107 V HN 0.364 nan 8.190 nan 0.000 0.451 108 L N -0.013 120.907 121.223 -0.504 0.000 2.056 108 L HA -0.134 4.209 4.340 0.005 0.000 0.207 108 L C 2.753 179.467 176.870 -0.259 0.000 1.078 108 L CA 2.330 56.902 54.840 -0.448 0.000 0.749 108 L CB -1.559 40.174 42.059 -0.543 0.000 0.901 108 L HN 0.402 nan 8.230 nan 0.000 0.433 109 A N 0.065 122.767 122.820 -0.198 0.000 1.883 109 A HA -0.178 4.145 4.320 0.005 0.000 0.217 109 A C 2.251 179.762 177.584 -0.123 0.000 1.186 109 A CA 2.368 54.326 52.037 -0.133 0.000 0.624 109 A CB -0.771 18.174 19.000 -0.091 0.000 0.822 109 A HN 0.357 nan 8.150 nan 0.000 0.444 110 V N -2.585 117.259 119.914 -0.117 0.000 2.725 110 V HA -0.008 4.115 4.120 0.005 0.000 0.247 110 V C 1.387 177.431 176.094 -0.083 0.000 1.058 110 V CA 2.100 64.352 62.300 -0.081 0.000 1.080 110 V CB -0.929 30.866 31.823 -0.047 0.000 0.713 110 V HN 0.469 nan 8.190 nan 0.000 0.465 111 N N -0.263 118.371 118.700 -0.111 0.000 2.325 111 N HA 0.252 4.995 4.740 0.005 0.000 0.182 111 N C 1.062 176.501 175.510 -0.118 0.000 1.088 111 N CA 0.794 53.791 53.050 -0.088 0.000 0.879 111 N CB 0.948 39.397 38.487 -0.063 0.000 0.983 111 N HN 0.474 nan 8.380 nan 0.000 0.471 112 L N -1.273 119.853 121.223 -0.162 0.000 2.775 112 L HA 0.302 4.645 4.340 0.005 0.000 0.175 112 L C 1.566 178.297 176.870 -0.233 0.000 1.110 112 L CA 1.290 56.017 54.840 -0.189 0.000 0.862 112 L CB -0.605 41.339 42.059 -0.193 0.000 1.381 112 L HN -0.139 nan 8.230 nan 0.000 0.499 113 T N 0.798 115.230 114.554 -0.204 0.000 2.788 113 T HA -0.072 4.281 4.350 0.005 0.000 0.268 113 T C 1.821 176.406 174.700 -0.192 0.000 1.044 113 T CA 1.446 63.426 62.100 -0.201 0.000 1.139 113 T CB -0.430 68.350 68.868 -0.146 0.000 0.867 113 T HN 0.465 nan 8.240 nan 0.000 0.454 114 A N 1.576 124.303 122.820 -0.156 0.000 1.877 114 A HA 0.123 4.446 4.320 0.005 0.000 0.216 114 A C 2.669 180.162 177.584 -0.152 0.000 1.186 114 A CA 1.877 53.833 52.037 -0.135 0.000 0.620 114 A CB -1.188 17.748 19.000 -0.106 0.000 0.822 114 A HN 0.504 nan 8.150 nan 0.000 0.443 115 A N 0.236 122.959 122.820 -0.163 0.000 1.933 115 A HA -0.105 4.218 4.320 0.005 0.000 0.218 115 A C 2.528 179.980 177.584 -0.221 0.000 1.175 115 A CA 2.476 54.423 52.037 -0.150 0.000 0.628 115 A CB -0.963 17.966 19.000 -0.117 0.000 0.814 115 A HN 1.014 nan 8.150 nan 0.000 0.444 116 S N -0.979 114.467 115.700 -0.424 0.000 2.387 116 S HA -0.133 4.340 4.470 0.005 0.000 0.226 116 S C 1.867 176.312 174.600 -0.257 0.000 1.026 116 S CA 1.812 59.620 58.200 -0.654 0.000 0.972 116 S CB -1.154 61.417 63.200 -1.049 0.000 0.814 116 S HN 0.477 nan 8.310 nan 0.000 0.477 117 T N 2.875 117.313 114.554 -0.193 0.000 2.708 117 T HA 0.012 4.365 4.350 0.005 0.000 0.266 117 T C 1.692 176.343 174.700 -0.081 0.000 1.037 117 T CA 1.452 63.484 62.100 -0.112 0.000 1.146 117 T CB -0.607 68.197 68.868 -0.107 0.000 0.865 117 T HN 0.274 nan 8.240 nan 0.000 0.435 118 L N 1.087 122.254 121.223 -0.093 0.000 2.056 118 L HA -0.039 4.303 4.340 0.005 0.000 0.207 118 L C 2.542 179.389 176.870 -0.037 0.000 1.078 118 L CA 1.835 56.627 54.840 -0.080 0.000 0.749 118 L CB -1.348 40.648 42.059 -0.105 0.000 0.901 118 L HN 0.196 nan 8.230 nan 0.000 0.433 119 T N -0.165 114.387 114.554 -0.003 0.000 2.665 119 T HA -0.213 4.140 4.350 0.005 0.000 0.268 119 T C 1.998 176.740 174.700 0.072 0.000 1.035 119 T CA 1.637 63.777 62.100 0.066 0.000 1.151 119 T CB -0.223 68.763 68.868 0.197 0.000 0.862 119 T HN 0.334 nan 8.240 nan 0.000 0.438 120 R N 0.660 121.204 120.500 0.073 0.000 2.148 120 R HA 0.012 4.355 4.340 0.005 0.000 0.223 120 R C 2.330 178.647 176.300 0.029 0.000 1.088 120 R CA 0.700 56.841 56.100 0.069 0.000 0.985 120 R CB -0.104 30.238 30.300 0.069 0.000 0.880 120 R HN 0.419 nan 8.270 nan 0.000 0.451 121 E N 0.619 120.818 120.200 -0.001 0.000 2.204 121 E HA -0.084 4.269 4.350 0.005 0.000 0.194 121 E C 1.881 178.486 176.600 0.008 0.000 0.989 121 E CA 0.840 57.230 56.400 -0.016 0.000 0.824 121 E CB 0.147 29.820 29.700 -0.046 0.000 0.756 121 E HN 0.347 nan 8.360 nan 0.000 0.477 122 L N 0.429 121.659 121.223 0.011 0.000 2.556 122 L HA 0.178 4.521 4.340 0.005 0.000 0.226 122 L C 2.294 179.178 176.870 0.023 0.000 1.089 122 L CA 0.074 54.920 54.840 0.009 0.000 0.864 122 L CB -0.139 41.906 42.059 -0.023 0.000 1.067 122 L HN 0.079 nan 8.230 nan 0.000 0.477 123 I N -2.998 117.592 120.570 0.033 0.000 2.614 123 I HA -0.235 3.938 4.170 0.005 0.000 0.258 123 I C 2.443 178.577 176.117 0.028 0.000 1.189 123 I CA 1.136 62.444 61.300 0.013 0.000 1.462 123 I CB -0.664 37.341 38.000 0.009 0.000 1.092 123 I HN 0.185 nan 8.210 nan 0.000 0.442 124 H N 2.255 121.312 119.070 -0.021 0.000 2.267 124 H HA -0.207 4.351 4.556 0.005 0.000 0.291 124 H C 2.229 177.548 175.328 -0.016 0.000 1.094 124 H CA 2.657 58.695 56.048 -0.017 0.000 1.227 124 H CB -0.431 29.320 29.762 -0.017 0.000 1.351 124 H HN 0.353 nan 8.280 nan 0.000 0.483 125 S N -0.146 115.464 115.700 -0.150 0.000 2.406 125 S HA -0.108 4.364 4.470 0.005 0.000 0.228 125 S C 2.294 176.822 174.600 -0.121 0.000 1.020 125 S CA 1.285 59.376 58.200 -0.182 0.000 0.965 125 S CB -0.186 62.991 63.200 -0.038 0.000 0.798 125 S HN 0.415 nan 8.310 nan 0.000 0.488 126 M N 0.709 120.261 119.600 -0.080 0.000 2.108 126 M HA -0.105 4.378 4.480 0.005 0.000 0.261 126 M C 2.228 178.485 176.300 -0.071 0.000 1.066 126 M CA 1.499 56.756 55.300 -0.073 0.000 1.107 126 M CB -0.556 31.988 32.600 -0.094 0.000 1.356 126 M HN 0.313 nan 8.290 nan 0.000 0.406 127 M N -0.958 118.587 119.600 -0.090 0.000 2.132 127 M HA -0.192 4.291 4.480 0.005 0.000 0.263 127 M C 2.318 178.566 176.300 -0.086 0.000 1.065 127 M CA 1.591 56.844 55.300 -0.078 0.000 1.122 127 M CB -0.473 32.085 32.600 -0.070 0.000 1.365 127 M HN 0.198 nan 8.290 nan 0.000 0.411 128 R N 0.576 120.987 120.500 -0.147 0.000 2.081 128 R HA -0.110 4.233 4.340 0.005 0.000 0.235 128 R C 1.990 178.253 176.300 -0.061 0.000 1.131 128 R CA 1.549 57.572 56.100 -0.128 0.000 0.960 128 R CB -0.023 30.153 30.300 -0.206 0.000 0.856 128 R HN 0.283 nan 8.270 nan 0.000 0.436 129 R N 0.143 120.619 120.500 -0.040 0.000 2.307 129 R HA 0.089 4.432 4.340 0.005 0.000 0.199 129 R C 0.077 176.406 176.300 0.048 0.000 1.000 129 R CA 0.301 56.409 56.100 0.013 0.000 1.023 129 R CB 0.022 30.351 30.300 0.049 0.000 0.908 129 R HN 0.207 nan 8.270 nan 0.000 0.473 130 R N -0.103 120.414 120.500 0.028 0.000 3.251 130 R HA -0.245 4.098 4.340 0.005 0.000 0.249 130 R C -1.362 175.021 176.300 0.138 0.000 0.949 130 R CA 0.897 57.025 56.100 0.048 0.000 0.645 130 R CB -1.787 28.534 30.300 0.034 0.000 1.065 130 R HN 0.335 nan 8.270 nan 0.000 0.452 131 Y N -1.535 118.745 120.300 -0.033 0.000 2.409 131 Y HA 0.500 5.053 4.550 0.005 0.000 0.321 131 Y C -0.357 175.525 175.900 -0.029 0.000 1.209 131 Y CA 0.106 58.189 58.100 -0.029 0.000 1.086 131 Y CB 1.472 39.915 38.460 -0.028 0.000 1.320 131 Y HN 0.246 nan 8.280 nan 0.000 0.440 132 G N 4.503 112.776 108.800 -0.878 0.000 2.349 132 G HA2 0.600 4.563 3.960 0.005 0.000 0.294 132 G HA3 0.600 4.563 3.960 0.005 0.000 0.294 132 G C -2.329 172.264 174.900 -0.511 0.000 1.380 132 G CA -1.284 43.347 45.100 -0.781 0.000 0.811 132 G HN 0.474 nan 8.290 nan 0.000 0.519 133 R N 0.035 120.341 120.500 -0.324 0.000 2.515 133 R HA 0.433 4.775 4.340 0.005 0.000 0.291 133 R C -1.234 175.013 176.300 -0.088 0.000 1.046 133 R CA -0.719 55.275 56.100 -0.176 0.000 0.914 133 R CB 1.829 32.045 30.300 -0.141 0.000 1.191 133 R HN 0.454 nan 8.270 nan 0.000 0.435 134 I N 5.209 125.743 120.570 -0.060 0.000 2.362 134 I HA 0.485 4.657 4.170 0.005 0.000 0.289 134 I C 0.190 176.308 176.117 0.002 0.000 0.994 134 I CA -0.692 60.599 61.300 -0.016 0.000 1.158 134 I CB 1.402 39.395 38.000 -0.011 0.000 1.315 134 I HN 0.495 nan 8.210 nan 0.000 0.451 135 I N 6.383 126.972 120.570 0.031 0.000 2.447 135 I HA 0.326 4.499 4.170 0.005 0.000 0.287 135 I C -0.380 175.755 176.117 0.031 0.000 1.023 135 I CA -0.511 60.810 61.300 0.035 0.000 1.083 135 I CB 1.652 39.693 38.000 0.069 0.000 1.245 135 I HN 0.401 nan 8.210 nan 0.000 0.434 136 N N 7.297 126.011 118.700 0.023 0.000 2.424 136 N HA 0.430 5.173 4.740 0.005 0.000 0.271 136 N C -0.775 174.732 175.510 -0.004 0.000 0.985 136 N CA -0.526 52.535 53.050 0.018 0.000 0.921 136 N CB 2.270 40.782 38.487 0.043 0.000 1.149 136 N HN 0.352 nan 8.380 nan 0.000 0.492 137 I N 2.054 122.616 120.570 -0.014 0.000 2.304 137 I HA 0.116 4.289 4.170 0.005 0.000 0.291 137 I C 1.461 177.560 176.117 -0.030 0.000 1.018 137 I CA -0.462 60.821 61.300 -0.029 0.000 1.260 137 I CB 0.096 38.072 38.000 -0.039 0.000 1.390 137 I HN 0.409 nan 8.210 nan 0.000 0.475 138 T N 2.726 117.259 114.554 -0.036 0.000 2.816 138 T HA 0.338 4.690 4.350 0.005 0.000 0.282 138 T C 0.656 175.333 174.700 -0.037 0.000 0.993 138 T CA -0.705 61.378 62.100 -0.029 0.000 0.994 138 T CB 0.914 69.764 68.868 -0.029 0.000 1.025 138 T HN 0.635 nan 8.240 nan 0.000 0.529 139 S N 1.623 117.309 115.700 -0.024 0.000 2.568 139 S HA 0.232 4.705 4.470 0.005 0.000 0.282 139 S C 0.776 175.317 174.600 -0.098 0.000 1.338 139 S CA -1.041 57.126 58.200 -0.056 0.000 1.045 139 S CB -0.294 62.887 63.200 -0.030 0.000 0.873 139 S HN 0.589 nan 8.310 nan 0.000 0.516 149 Q N 1.281 121.202 119.800 0.201 0.000 2.124 149 Q HA 0.058 4.401 4.340 0.005 0.000 0.202 149 Q C 2.421 178.526 176.000 0.175 0.000 0.977 149 Q CA 2.544 58.464 55.803 0.196 0.000 0.850 149 Q CB -0.759 28.045 28.738 0.110 0.000 0.901 149 Q HN 0.427 nan 8.270 nan 0.000 0.429 150 T N 0.921 115.559 114.554 0.141 0.000 2.788 150 T HA -0.101 4.252 4.350 0.005 0.000 0.268 150 T C 1.345 176.131 174.700 0.144 0.000 1.044 150 T CA 1.318 63.500 62.100 0.137 0.000 1.139 150 T CB -0.232 68.715 68.868 0.132 0.000 0.867 150 T HN 0.352 nan 8.240 nan 0.000 0.454 151 N N 0.501 119.262 118.700 0.101 0.000 2.120 151 N HA -0.056 4.687 4.740 0.005 0.000 0.188 151 N C 1.599 176.936 175.510 -0.288 0.000 1.024 151 N CA 1.199 54.192 53.050 -0.095 0.000 0.852 151 N CB -0.573 37.789 38.487 -0.208 0.000 1.003 151 N HN 0.464 nan 8.380 nan 0.000 0.424 152 Y N 0.935 121.193 120.300 -0.069 0.000 2.181 152 Y HA -0.133 4.419 4.550 0.003 0.000 0.288 152 Y C 2.694 178.552 175.900 -0.070 0.000 1.146 152 Y CA 0.606 58.655 58.100 -0.086 0.000 1.164 152 Y CB -0.770 37.656 38.460 -0.057 0.000 0.982 152 Y HN 0.076 nan 8.280 nan 0.000 0.515 153 C N -0.523 118.847 119.300 0.117 0.000 2.413 153 C HA -0.216 4.246 4.460 0.005 0.000 0.276 153 C C 3.003 178.015 174.990 0.037 0.000 1.248 153 C CA 1.046 60.107 59.018 0.072 0.000 1.742 153 C CB -1.537 26.249 27.740 0.078 0.000 2.017 153 C HN 0.633 nan 8.230 nan 0.000 0.481 154 A N 0.459 123.287 122.820 0.013 0.000 1.873 154 A HA 0.105 4.428 4.320 0.005 0.000 0.215 154 A C 2.388 179.917 177.584 -0.092 0.000 1.186 154 A CA 2.016 54.055 52.037 0.004 0.000 0.616 154 A CB -1.007 18.041 19.000 0.080 0.000 0.823 154 A HN 0.559 nan 8.150 nan 0.000 0.442 155 A N -0.088 122.603 122.820 -0.215 0.000 1.902 155 A HA -0.192 4.131 4.320 0.005 0.000 0.217 155 A C 2.142 179.675 177.584 -0.084 0.000 1.181 155 A CA 2.122 54.035 52.037 -0.206 0.000 0.623 155 A CB -0.490 18.343 19.000 -0.278 0.000 0.818 155 A HN 0.588 nan 8.150 nan 0.000 0.443 156 K N -0.284 120.097 120.400 -0.031 0.000 2.026 156 K HA -0.096 4.227 4.320 0.005 0.000 0.208 156 K C 2.143 178.753 176.600 0.016 0.000 1.048 156 K CA 1.369 57.657 56.287 0.003 0.000 0.929 156 K CB -0.378 32.137 32.500 0.025 0.000 0.713 156 K HN 0.335 nan 8.250 nan 0.000 0.439 157 A N 0.738 123.573 122.820 0.025 0.000 1.933 157 A HA -0.059 4.264 4.320 0.005 0.000 0.218 157 A C 2.369 179.979 177.584 0.043 0.000 1.175 157 A CA 1.833 53.895 52.037 0.042 0.000 0.628 157 A CB -1.205 17.825 19.000 0.050 0.000 0.814 157 A HN 0.584 nan 8.150 nan 0.000 0.444 158 G N -0.214 108.602 108.800 0.026 0.000 2.418 158 G HA2 -0.155 3.808 3.960 0.005 0.000 0.217 158 G HA3 -0.155 3.808 3.960 0.005 0.000 0.217 158 G C 1.467 176.403 174.900 0.060 0.000 1.158 158 G CA 1.219 46.339 45.100 0.033 0.000 0.771 158 G HN 0.476 nan 8.290 nan 0.000 0.545 159 L N 0.766 122.011 121.223 0.036 0.000 2.056 159 L HA 0.114 4.457 4.340 0.005 0.000 0.207 159 L C 2.651 179.601 176.870 0.133 0.000 1.078 159 L CA 1.284 56.171 54.840 0.078 0.000 0.749 159 L CB -0.411 41.662 42.059 0.023 0.000 0.901 159 L HN 0.273 nan 8.230 nan 0.000 0.433 160 I N -0.750 119.865 120.570 0.075 0.000 2.252 160 I HA -0.189 3.984 4.170 0.005 0.000 0.245 160 I C 2.446 178.599 176.117 0.059 0.000 1.102 160 I CA 1.173 62.506 61.300 0.055 0.000 1.385 160 I CB -1.056 36.967 38.000 0.038 0.000 1.064 160 I HN 0.402 nan 8.210 nan 0.000 0.414 161 G N 0.880 109.725 108.800 0.076 0.000 2.421 161 G HA2 -0.321 3.641 3.960 0.005 0.000 0.216 161 G HA3 -0.321 3.641 3.960 0.005 0.000 0.216 161 G C 1.604 176.555 174.900 0.084 0.000 1.171 161 G CA 0.612 45.753 45.100 0.068 0.000 0.775 161 G HN 0.344 nan 8.290 nan 0.000 0.543 162 F N 2.472 122.414 119.950 -0.012 0.000 2.065 162 F HA -0.180 4.350 4.527 0.004 0.000 0.298 162 F C 2.873 178.661 175.800 -0.020 0.000 1.112 162 F CA 2.129 60.119 58.000 -0.017 0.000 1.212 162 F CB -0.457 38.530 39.000 -0.022 0.000 0.975 162 F HN 0.165 nan 8.300 nan 0.000 0.476 163 S N 0.359 115.999 115.700 -0.099 0.000 2.368 163 S HA -0.197 4.276 4.470 0.005 0.000 0.225 163 S C 1.896 176.374 174.600 -0.204 0.000 1.030 163 S CA 1.531 59.607 58.200 -0.207 0.000 0.999 163 S CB -0.363 62.828 63.200 -0.016 0.000 0.844 163 S HN 0.416 nan 8.310 nan 0.000 0.459 164 K N 1.347 121.678 120.400 -0.116 0.000 2.057 164 K HA 0.014 4.337 4.320 0.005 0.000 0.207 164 K C 2.436 178.961 176.600 -0.125 0.000 1.049 164 K CA 1.196 57.425 56.287 -0.095 0.000 0.931 164 K CB -0.311 32.162 32.500 -0.045 0.000 0.714 164 K HN 0.338 nan 8.250 nan 0.000 0.440 165 A N 1.334 124.067 122.820 -0.145 0.000 1.898 165 A HA -0.126 4.197 4.320 0.005 0.000 0.216 165 A C 2.094 179.555 177.584 -0.205 0.000 1.181 165 A CA 0.997 52.950 52.037 -0.140 0.000 0.620 165 A CB -0.476 18.464 19.000 -0.101 0.000 0.819 165 A HN 0.224 nan 8.150 nan 0.000 0.442 166 L N -0.110 120.893 121.223 -0.365 0.000 2.046 166 L HA -0.051 4.292 4.340 0.005 0.000 0.208 166 L C 2.651 179.381 176.870 -0.234 0.000 1.077 166 L CA 2.065 56.677 54.840 -0.379 0.000 0.747 166 L CB -0.742 40.912 42.059 -0.674 0.000 0.896 166 L HN 0.348 nan 8.230 nan 0.000 0.432 167 A N -1.000 121.694 122.820 -0.211 0.000 1.917 167 A HA -0.269 4.054 4.320 0.005 0.000 0.219 167 A C 2.155 179.671 177.584 -0.113 0.000 1.182 167 A CA 1.888 53.839 52.037 -0.144 0.000 0.633 167 A CB -0.609 18.316 19.000 -0.124 0.000 0.819 167 A HN 0.621 nan 8.150 nan 0.000 0.448 168 Q N -0.390 119.346 119.800 -0.107 0.000 2.124 168 Q HA -0.195 4.148 4.340 0.005 0.000 0.202 168 Q C 1.895 177.853 176.000 -0.071 0.000 0.977 168 Q CA 1.721 57.476 55.803 -0.081 0.000 0.850 168 Q CB -0.406 28.290 28.738 -0.070 0.000 0.901 168 Q HN 0.823 nan 8.270 nan 0.000 0.429 169 E N 0.333 120.484 120.200 -0.082 0.000 2.072 169 E HA -0.112 4.241 4.350 0.005 0.000 0.191 169 E C 1.846 178.412 176.600 -0.056 0.000 0.985 169 E CA 1.138 57.499 56.400 -0.065 0.000 0.801 169 E CB 0.065 29.721 29.700 -0.073 0.000 0.750 169 E HN 0.486 nan 8.360 nan 0.000 0.452 170 I N -3.883 116.646 120.570 -0.068 0.000 4.025 170 I HA 0.384 4.557 4.170 0.005 0.000 0.336 170 I C 1.836 177.921 176.117 -0.052 0.000 1.390 170 I CA -0.071 61.195 61.300 -0.057 0.000 1.099 170 I CB 0.502 38.464 38.000 -0.064 0.000 1.049 170 I HN -0.146 nan 8.210 nan 0.000 0.394 171 A N 2.419 125.205 122.820 -0.055 0.000 1.917 171 A HA -0.237 4.086 4.320 0.005 0.000 0.219 171 A C 2.543 180.115 177.584 -0.020 0.000 1.182 171 A CA 2.514 54.523 52.037 -0.047 0.000 0.633 171 A CB -0.915 18.050 19.000 -0.058 0.000 0.819 171 A HN 0.695 nan 8.150 nan 0.000 0.448 172 S N -0.858 114.832 115.700 -0.016 0.000 2.474 172 S HA -0.079 4.393 4.470 0.005 0.000 0.235 172 S C 1.478 176.080 174.600 0.003 0.000 0.997 172 S CA 0.823 59.023 58.200 -0.001 0.000 0.949 172 S CB -0.244 62.954 63.200 -0.003 0.000 0.766 172 S HN 0.503 nan 8.310 nan 0.000 0.517 173 R N 1.570 122.066 120.500 -0.007 0.000 2.356 173 R HA 0.251 4.594 4.340 0.005 0.000 0.234 173 R C -0.154 176.150 176.300 0.007 0.000 0.929 173 R CA 0.005 56.103 56.100 -0.004 0.000 1.084 173 R CB -0.975 29.313 30.300 -0.020 0.000 1.105 173 R HN 0.435 nan 8.270 nan 0.000 0.515 174 N N 0.750 119.459 118.700 0.014 0.000 2.754 174 N HA -0.193 4.550 4.740 0.005 0.000 0.248 174 N C -0.636 174.867 175.510 -0.011 0.000 1.093 174 N CA 0.859 53.930 53.050 0.035 0.000 0.699 174 N CB -1.563 36.977 38.487 0.088 0.000 1.016 174 N HN 0.333 nan 8.380 nan 0.000 0.552 175 I N 0.752 121.290 120.570 -0.055 0.000 2.362 175 I HA 0.209 4.382 4.170 0.005 0.000 0.289 175 I C 0.933 176.993 176.117 -0.094 0.000 0.994 175 I CA -0.604 60.629 61.300 -0.111 0.000 1.158 175 I CB 1.710 39.644 38.000 -0.110 0.000 1.315 175 I HN 0.049 nan 8.210 nan 0.000 0.451 176 T N 3.417 117.909 114.554 -0.104 0.000 2.928 176 T HA 0.720 5.073 4.350 0.005 0.000 0.284 176 T C -0.438 174.208 174.700 -0.089 0.000 1.008 176 T CA -0.645 61.402 62.100 -0.087 0.000 1.057 176 T CB 1.793 70.617 68.868 -0.074 0.000 1.018 176 T HN 0.241 nan 8.240 nan 0.000 0.493 177 V N 3.574 123.437 119.914 -0.086 0.000 2.524 177 V HA 0.563 4.685 4.120 0.005 0.000 0.297 177 V C -0.735 175.319 176.094 -0.066 0.000 1.035 177 V CA -0.917 61.335 62.300 -0.080 0.000 0.867 177 V CB 1.242 32.992 31.823 -0.121 0.000 1.004 177 V HN 0.976 nan 8.190 nan 0.000 0.426 178 N N 2.028 120.703 118.700 -0.042 0.000 2.416 178 N HA 0.659 5.402 4.740 0.005 0.000 0.276 178 N C -1.389 174.110 175.510 -0.018 0.000 1.261 178 N CA -0.328 52.703 53.050 -0.032 0.000 0.790 178 N CB 2.436 40.907 38.487 -0.027 0.000 1.554 178 N HN 0.573 nan 8.380 nan 0.000 0.481 179 C N 0.731 120.013 119.300 -0.030 0.000 2.562 179 C HA 0.669 5.132 4.460 0.005 0.000 0.332 179 C C 0.109 175.061 174.990 -0.064 0.000 1.201 179 C CA -0.597 58.398 59.018 -0.038 0.000 1.803 179 C CB 0.855 28.566 27.740 -0.048 0.000 2.328 179 C HN 0.567 nan 8.230 nan 0.000 0.500 180 I N 2.011 122.544 120.570 -0.061 0.000 2.418 180 I HA 0.509 4.681 4.170 0.005 0.000 0.287 180 I C 0.112 176.168 176.117 -0.100 0.000 1.008 180 I CA -0.122 61.133 61.300 -0.075 0.000 1.104 180 I CB 1.399 39.383 38.000 -0.028 0.000 1.264 180 I HN 0.769 nan 8.210 nan 0.000 0.438 181 A N 8.484 131.208 122.820 -0.159 0.000 2.412 181 A HA 0.699 5.022 4.320 0.005 0.000 0.334 181 A C -2.607 174.946 177.584 -0.052 0.000 1.419 181 A CA -1.528 50.440 52.037 -0.115 0.000 0.930 181 A CB -0.199 18.708 19.000 -0.154 0.000 1.149 181 A HN 0.305 nan 8.150 nan 0.000 0.515 182 P HA 0.317 nan 4.420 nan 0.000 0.275 182 P C 0.867 178.121 177.300 -0.076 0.000 1.228 182 P CA 0.139 63.210 63.100 -0.048 0.000 0.786 182 P CB 1.251 32.916 31.700 -0.059 0.000 0.927 183 G N 1.175 109.939 108.800 -0.061 0.000 2.873 183 G HA2 0.238 4.201 3.960 0.005 0.000 0.170 183 G HA3 0.238 4.201 3.960 0.005 0.000 0.170 183 G C -0.776 174.000 174.900 -0.206 0.000 1.608 183 G CA -0.461 44.558 45.100 -0.135 0.000 1.084 183 G HN 0.334 nan 8.290 nan 0.000 0.563 184 F N 0.904 120.851 119.950 -0.004 0.000 2.471 184 F HA 0.377 4.906 4.527 0.003 0.000 0.365 184 F C 0.294 176.084 175.800 -0.017 0.000 1.095 184 F CA -0.113 57.879 58.000 -0.014 0.000 1.174 184 F CB 0.900 39.893 39.000 -0.012 0.000 1.105 184 F HN -0.145 nan 8.300 nan 0.000 0.535 185 I N 3.827 124.473 120.570 0.128 0.000 2.433 185 I HA 0.208 4.381 4.170 0.005 0.000 0.292 185 I C 0.075 176.224 176.117 0.054 0.000 1.001 185 I CA -1.232 60.103 61.300 0.059 0.000 1.119 185 I CB 1.677 39.678 38.000 0.001 0.000 1.289 185 I HN 0.457 nan 8.210 nan 0.000 0.438 186 K N 3.711 124.133 120.400 0.036 0.000 2.491 186 K HA 0.058 4.380 4.320 0.005 0.000 0.279 186 K C 0.693 177.296 176.600 0.005 0.000 1.026 186 K CA 0.133 56.432 56.287 0.020 0.000 1.070 186 K CB 0.551 33.056 32.500 0.009 0.000 0.887 186 K HN 0.795 nan 8.250 nan 0.000 0.481 201 I N -0.140 120.296 120.570 -0.222 0.000 2.118 201 I HA -0.283 3.890 4.170 0.005 0.000 0.241 201 I C 2.214 178.103 176.117 -0.380 0.000 1.070 201 I CA 2.770 63.792 61.300 -0.462 0.000 1.327 201 I CB -0.062 37.546 38.000 -0.654 0.000 1.034 201 I HN 0.443 nan 8.210 nan 0.000 0.405 202 M N 1.011 120.465 119.600 -0.243 0.000 2.296 202 M HA -0.042 4.440 4.480 0.005 0.000 0.265 202 M C 2.081 178.331 176.300 -0.084 0.000 1.064 202 M CA 1.798 57.009 55.300 -0.149 0.000 1.109 202 M CB -0.565 31.973 32.600 -0.104 0.000 1.396 202 M HN 0.430 nan 8.290 nan 0.000 0.430 203 A N -0.710 122.065 122.820 -0.075 0.000 2.067 203 A HA -0.129 4.193 4.320 0.005 0.000 0.219 203 A C 1.993 179.568 177.584 -0.014 0.000 1.158 203 A CA 1.415 53.431 52.037 -0.037 0.000 0.661 203 A CB -0.700 18.281 19.000 -0.031 0.000 0.801 203 A HN 0.564 nan 8.150 nan 0.000 0.452 204 M N -0.805 118.787 119.600 -0.012 0.000 2.541 204 M HA 0.263 4.746 4.480 0.005 0.000 0.252 204 M C -0.339 176.003 176.300 0.070 0.000 1.125 204 M CA 0.615 55.942 55.300 0.045 0.000 1.091 204 M CB 0.176 32.838 32.600 0.104 0.000 1.420 204 M HN 0.164 nan 8.290 nan 0.000 0.486 205 I N 1.316 121.913 120.570 0.046 0.000 2.330 205 I HA 0.181 4.354 4.170 0.005 0.000 0.286 205 I C -1.760 174.378 176.117 0.036 0.000 1.025 205 I CA -1.976 59.364 61.300 0.066 0.000 1.197 205 I CB 1.096 39.138 38.000 0.071 0.000 1.358 205 I HN -0.161 nan 8.210 nan 0.000 0.467 206 P HA -0.182 nan 4.420 nan 0.000 0.217 206 P C 1.655 178.967 177.300 0.020 0.000 1.148 206 P CA 1.381 64.495 63.100 0.023 0.000 0.828 206 P CB 0.205 31.919 31.700 0.023 0.000 0.783 207 M N -1.163 118.453 119.600 0.027 0.000 2.630 207 M HA -0.016 4.467 4.480 0.005 0.000 0.254 207 M C -0.056 176.254 176.300 0.018 0.000 1.092 207 M CA 1.057 56.371 55.300 0.024 0.000 1.087 207 M CB -0.356 32.263 32.600 0.032 0.000 1.453 207 M HN -0.266 nan 8.290 nan 0.000 0.509 208 K N 1.583 121.991 120.400 0.013 0.000 3.069 208 K HA -0.201 4.122 4.320 0.005 0.000 0.267 208 K C -0.669 175.931 176.600 -0.000 0.000 1.082 208 K CA 1.222 57.509 56.287 0.000 0.000 0.782 208 K CB -2.069 30.429 32.500 -0.002 0.000 1.230 208 K HN 0.743 nan 8.250 nan 0.000 0.488 209 R N -1.914 118.592 120.500 0.010 0.000 2.710 209 R HA 0.583 4.926 4.340 0.005 0.000 0.270 209 R C -0.352 175.966 176.300 0.029 0.000 1.021 209 R CA -1.129 54.978 56.100 0.011 0.000 0.889 209 R CB 0.903 31.212 30.300 0.016 0.000 1.243 209 R HN -0.059 nan 8.270 nan 0.000 0.464 210 M N 1.364 120.980 119.600 0.027 0.000 2.255 210 M HA 0.323 4.806 4.480 0.005 0.000 0.336 210 M C 0.751 177.085 176.300 0.057 0.000 1.135 210 M CA -0.269 55.067 55.300 0.061 0.000 1.145 210 M CB 1.434 34.062 32.600 0.048 0.000 1.473 210 M HN 0.913 nan 8.290 nan 0.000 0.462 211 G N 1.771 110.613 108.800 0.070 0.000 2.537 211 G HA2 0.610 4.573 3.960 0.005 0.000 0.273 211 G HA3 0.610 4.573 3.960 0.005 0.000 0.273 211 G C -0.460 174.455 174.900 0.025 0.000 1.189 211 G CA -0.788 44.339 45.100 0.045 0.000 0.881 211 G HN 0.805 nan 8.290 nan 0.000 0.535 212 I N -1.774 118.799 120.570 0.005 0.000 2.863 212 I HA 0.685 4.858 4.170 0.005 0.000 0.311 212 I C 1.338 177.417 176.117 -0.064 0.000 1.026 212 I CA -0.922 60.366 61.300 -0.021 0.000 1.077 212 I CB 1.888 39.877 38.000 -0.017 0.000 1.262 212 I HN 0.568 nan 8.210 nan 0.000 0.461 213 G N 2.111 110.862 108.800 -0.081 0.000 2.469 213 G HA2 -0.295 3.668 3.960 0.005 0.000 0.220 213 G HA3 -0.295 3.668 3.960 0.005 0.000 0.220 213 G C 1.230 176.004 174.900 -0.211 0.000 1.136 213 G CA 1.214 46.242 45.100 -0.119 0.000 0.759 213 G HN 0.957 nan 8.290 nan 0.000 0.562 214 E N 0.640 120.677 120.200 -0.272 0.000 2.153 214 E HA -0.151 4.202 4.350 0.005 0.000 0.194 214 E C 1.987 178.050 176.600 -0.895 0.000 0.988 214 E CA 1.327 57.382 56.400 -0.574 0.000 0.811 214 E CB -0.410 28.993 29.700 -0.495 0.000 0.746 214 E HN 0.590 nan 8.360 nan 0.000 0.466 215 E N 0.476 120.430 120.200 -0.410 0.000 2.106 215 E HA -0.151 4.201 4.350 0.005 0.000 0.192 215 E C 2.082 178.614 176.600 -0.113 0.000 0.984 215 E CA 0.923 57.231 56.400 -0.153 0.000 0.806 215 E CB -0.009 29.706 29.700 0.025 0.000 0.750 215 E HN 0.367 nan 8.360 nan 0.000 0.458 216 I N 1.269 121.755 120.570 -0.139 0.000 2.252 216 I HA -0.184 3.989 4.170 0.005 0.000 0.245 216 I C 2.543 178.597 176.117 -0.105 0.000 1.102 216 I CA 0.997 62.245 61.300 -0.087 0.000 1.385 216 I CB -1.592 36.356 38.000 -0.086 0.000 1.064 216 I HN -0.006 nan 8.210 nan 0.000 0.414 217 A N 1.160 123.843 122.820 -0.228 0.000 1.917 217 A HA -0.232 4.091 4.320 0.005 0.000 0.219 217 A C 2.110 179.674 177.584 -0.035 0.000 1.182 217 A CA 1.764 53.675 52.037 -0.210 0.000 0.633 217 A CB -1.012 17.791 19.000 -0.328 0.000 0.819 217 A HN 0.315 nan 8.150 nan 0.000 0.448 218 F N 0.039 120.020 119.950 0.051 0.000 2.186 218 F HA 0.018 4.548 4.527 0.005 0.000 0.299 218 F C 2.774 178.620 175.800 0.076 0.000 1.090 218 F CA 0.278 58.310 58.000 0.054 0.000 1.307 218 F CB -1.121 37.882 39.000 0.005 0.000 1.019 218 F HN 0.259 nan 8.300 nan 0.000 0.489 219 A N -0.105 122.855 122.820 0.234 0.000 1.902 219 A HA -0.163 4.160 4.320 0.005 0.000 0.217 219 A C 2.267 179.988 177.584 0.228 0.000 1.181 219 A CA 2.240 54.402 52.037 0.209 0.000 0.623 219 A CB -1.344 17.736 19.000 0.133 0.000 0.818 219 A HN 0.359 nan 8.150 nan 0.000 0.443 220 T N -0.239 114.428 114.554 0.189 0.000 2.746 220 T HA -0.122 4.230 4.350 0.005 0.000 0.267 220 T C 1.856 176.788 174.700 0.387 0.000 1.039 220 T CA 1.525 63.767 62.100 0.236 0.000 1.142 220 T CB -0.490 68.460 68.868 0.137 0.000 0.866 220 T HN 0.155 nan 8.240 nan 0.000 0.444 221 V N 0.785 120.955 119.914 0.427 0.000 2.287 221 V HA -0.195 3.928 4.120 0.005 0.000 0.248 221 V C 2.081 178.319 176.094 0.241 0.000 1.053 221 V CA 1.728 64.238 62.300 0.350 0.000 1.027 221 V CB -0.776 31.251 31.823 0.339 0.000 0.646 221 V HN 0.507 nan 8.190 nan 0.000 0.447 222 Y N 0.686 121.055 120.300 0.116 0.000 2.097 222 Y HA -0.231 4.322 4.550 0.004 0.000 0.282 222 Y C 2.185 178.170 175.900 0.142 0.000 1.152 222 Y CA 1.689 59.836 58.100 0.079 0.000 1.136 222 Y CB -0.494 37.947 38.460 -0.032 0.000 0.975 222 Y HN 0.154 nan 8.280 nan 0.000 0.498 223 L N -0.136 120.989 121.223 -0.163 0.000 2.046 223 L HA -0.180 4.162 4.340 0.005 0.000 0.208 223 L C 2.747 179.542 176.870 -0.125 0.000 1.077 223 L CA 1.185 55.885 54.840 -0.234 0.000 0.747 223 L CB -1.028 41.005 42.059 -0.045 0.000 0.896 223 L HN 0.341 nan 8.230 nan 0.000 0.432 224 A N -0.118 122.691 122.820 -0.017 0.000 2.067 224 A HA -0.084 4.239 4.320 0.005 0.000 0.219 224 A C 1.528 179.085 177.584 -0.045 0.000 1.158 224 A CA 0.967 52.977 52.037 -0.045 0.000 0.661 224 A CB -0.581 18.342 19.000 -0.129 0.000 0.801 224 A HN 0.504 nan 8.150 nan 0.000 0.452 225 S N -0.249 115.445 115.700 -0.010 0.000 2.593 225 S HA 0.145 4.618 4.470 0.005 0.000 0.269 225 S C 0.348 174.970 174.600 0.038 0.000 1.334 225 S CA -0.037 58.194 58.200 0.051 0.000 1.015 225 S CB 0.658 63.982 63.200 0.206 0.000 0.912 225 S HN 0.323 nan 8.310 nan 0.000 0.541 226 D N 1.167 121.593 120.400 0.043 0.000 2.221 226 D HA -0.087 4.556 4.640 0.005 0.000 0.204 226 D C 1.559 177.868 176.300 0.014 0.000 0.982 226 D CA 1.312 55.333 54.000 0.035 0.000 0.857 226 D CB -0.296 40.497 40.800 -0.011 0.000 0.934 226 D HN 0.740 nan 8.370 nan 0.000 0.475 227 E N 0.257 120.459 120.200 0.003 0.000 2.338 227 E HA -0.023 4.330 4.350 0.005 0.000 0.197 227 E C 1.301 177.952 176.600 0.086 0.000 1.007 227 E CA 0.743 57.159 56.400 0.026 0.000 0.849 227 E CB -0.031 29.653 29.700 -0.026 0.000 0.774 227 E HN 0.182 nan 8.360 nan 0.000 0.506 228 A N 0.029 122.835 122.820 -0.023 0.000 2.577 228 A HA 0.525 4.847 4.320 0.005 0.000 0.280 228 A C 1.768 179.340 177.584 -0.020 0.000 1.331 228 A CA 0.456 52.419 52.037 -0.124 0.000 0.935 228 A CB -0.197 18.476 19.000 -0.545 0.000 1.082 228 A HN 0.204 nan 8.150 nan 0.000 0.525 229 A N -0.985 121.866 122.820 0.051 0.000 2.024 229 A HA -0.140 4.182 4.320 0.005 0.000 0.220 229 A C 1.659 179.336 177.584 0.156 0.000 1.164 229 A CA 1.477 53.568 52.037 0.089 0.000 0.643 229 A CB -0.495 18.565 19.000 0.100 0.000 0.806 229 A HN 0.631 nan 8.150 nan 0.000 0.451 230 Y N -1.183 119.120 120.300 0.004 0.000 2.457 230 Y HA 0.455 5.008 4.550 0.005 0.000 0.263 230 Y C 0.408 176.315 175.900 0.013 0.000 1.164 230 Y CA -0.756 57.351 58.100 0.011 0.000 1.274 230 Y CB 0.151 38.626 38.460 0.023 0.000 1.097 230 Y HN 0.208 nan 8.280 nan 0.000 0.523 231 L N 0.974 122.217 121.223 0.034 0.000 2.262 231 L HA 0.483 4.826 4.340 0.005 0.000 0.288 231 L C -0.492 176.343 176.870 -0.060 0.000 1.035 231 L CA 0.026 54.856 54.840 -0.016 0.000 0.820 231 L CB 0.927 43.006 42.059 0.034 0.000 1.204 231 L HN -0.030 nan 8.230 nan 0.000 0.424 232 T N 2.245 116.745 114.554 -0.091 0.000 2.868 232 T HA 0.550 4.903 4.350 0.005 0.000 0.306 232 T C 0.351 175.002 174.700 -0.082 0.000 1.224 232 T CA 0.254 62.302 62.100 -0.087 0.000 1.012 232 T CB 1.539 70.346 68.868 -0.102 0.000 1.221 232 T HN 0.906 nan 8.240 nan 0.000 0.499 233 G N 2.525 111.281 108.800 -0.075 0.000 2.198 233 G HA2 -0.161 3.802 3.960 0.005 0.000 0.260 233 G HA3 -0.161 3.802 3.960 0.005 0.000 0.260 233 G C -0.132 174.743 174.900 -0.042 0.000 1.025 233 G CA 0.311 45.371 45.100 -0.067 0.000 0.769 233 G HN 0.689 nan 8.290 nan 0.000 0.507 234 Q N -0.348 119.433 119.800 -0.032 0.000 2.297 234 Q HA 0.708 5.050 4.340 0.005 0.000 0.268 234 Q C -0.263 175.722 176.000 -0.026 0.000 1.045 234 Q CA -0.318 55.478 55.803 -0.011 0.000 0.861 234 Q CB 1.720 30.463 28.738 0.010 0.000 1.344 234 Q HN 0.201 nan 8.270 nan 0.000 0.452 235 T N 1.389 115.921 114.554 -0.037 0.000 2.786 235 T HA 0.479 4.832 4.350 0.005 0.000 0.283 235 T C 0.028 174.626 174.700 -0.170 0.000 0.992 235 T CA -0.546 61.464 62.100 -0.150 0.000 0.954 235 T CB 0.457 69.169 68.868 -0.260 0.000 0.934 235 T HN 0.245 nan 8.240 nan 0.000 0.440 236 L N 4.974 126.118 121.223 -0.133 0.000 2.283 236 L HA 0.284 4.626 4.340 0.005 0.000 0.287 236 L C 0.451 177.233 176.870 -0.147 0.000 1.073 236 L CA -0.595 54.211 54.840 -0.056 0.000 0.822 236 L CB 0.103 42.177 42.059 0.026 0.000 1.186 236 L HN 0.579 nan 8.230 nan 0.000 0.436 237 H N 5.950 125.033 119.070 0.023 0.000 2.705 237 H HA 0.323 4.882 4.556 0.005 0.000 0.291 237 H C -0.147 175.188 175.328 0.013 0.000 1.085 237 H CA -0.216 55.839 56.048 0.010 0.000 1.357 237 H CB 1.241 31.007 29.762 0.006 0.000 1.419 237 H HN 0.476 nan 8.280 nan 0.000 0.462 238 I N 4.292 124.914 120.570 0.087 0.000 2.412 238 I HA 0.033 4.205 4.170 0.005 0.000 0.279 238 I C 0.088 176.238 176.117 0.055 0.000 1.063 238 I CA -0.374 60.963 61.300 0.063 0.000 1.193 238 I CB 0.388 38.411 38.000 0.039 0.000 1.370 238 I HN 0.577 nan 8.210 nan 0.000 0.479 239 N N 3.269 122.008 118.700 0.065 0.000 2.162 239 N HA 0.114 4.857 4.740 0.005 0.000 0.232 239 N C 0.720 176.275 175.510 0.075 0.000 1.361 239 N CA 0.115 53.203 53.050 0.062 0.000 0.786 239 N CB 0.641 39.160 38.487 0.053 0.000 1.290 239 N HN 0.581 nan 8.380 nan 0.000 0.505 240 G N -0.154 108.685 108.800 0.065 0.000 2.168 240 G HA2 0.023 3.985 3.960 0.005 0.000 0.257 240 G HA3 0.023 3.985 3.960 0.005 0.000 0.257 240 G C 0.945 175.875 174.900 0.051 0.000 0.997 240 G CA 0.710 45.846 45.100 0.059 0.000 0.708 240 G HN 1.574 nan 8.290 nan 0.000 0.520 241 G N -1.465 107.363 108.800 0.046 0.000 2.131 241 G HA2 -0.191 3.772 3.960 0.005 0.000 0.223 241 G HA3 -0.191 3.772 3.960 0.005 0.000 0.223 241 G C 0.461 175.379 174.900 0.031 0.000 0.990 241 G CA 0.593 45.712 45.100 0.033 0.000 0.671 241 G HN 1.069 nan 8.290 nan 0.000 0.521 242 M N 0.951 120.577 119.600 0.043 0.000 2.250 242 M HA 0.385 4.868 4.480 0.005 0.000 0.337 242 M C 1.172 177.476 176.300 0.007 0.000 1.161 242 M CA 0.822 56.148 55.300 0.044 0.000 1.088 242 M CB 0.564 33.201 32.600 0.062 0.000 1.639 242 M HN 0.566 nan 8.290 nan 0.000 0.447 243 A N 4.486 127.312 122.820 0.009 0.000 2.351 243 A HA 0.496 4.819 4.320 0.005 0.000 0.257 243 A C 0.280 177.850 177.584 -0.023 0.000 1.087 243 A CA -0.480 51.550 52.037 -0.011 0.000 0.798 243 A CB 0.431 19.431 19.000 0.001 0.000 1.033 243 A HN 1.066 nan 8.150 nan 0.000 0.488 244 M N 0.000 119.572 119.600 -0.047 0.000 2.572 244 M HA 0.000 4.483 4.480 0.005 0.000 0.227 244 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 244 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411