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 1a8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGLISDADKK VIKEEFFSKM VNPVKLIVFV RKDHCQYCDQ LKQLVQELSE DATA SEQUENCE LTDKLSYEIV DFDTPEGKEL AKRYRIDRAP ATTITQDGKD FGVRYFGLPA DATA SEQUENCE GHEFAAFLED IVDVSREETN LMDETKQAIR NIDQDVRILV FVTPTCPYCP DATA SEQUENCE LAVRMAHKFA IENTKAGKGK ILGDMVEAIE YPEWADQYNV MAVPKIVIQV DATA SEQUENCE NGEDRVEFEG AYPEKMFLEK LLSALS 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 0.000 176.279 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 G N 3.484 112.261 108.800 -0.037 0.000 2.800 2 G HA2 0.195 4.155 3.960 0.001 0.000 0.268 2 G HA3 0.195 4.155 3.960 0.001 0.000 0.268 2 G C 0.766 175.620 174.900 -0.076 0.000 0.707 2 G CA -0.078 44.992 45.100 -0.050 0.000 2.070 2 G HN 0.433 nan 8.290 nan 0.000 0.579 3 L N 0.055 121.226 121.223 -0.087 0.000 2.376 3 L HA 0.237 4.578 4.340 0.001 0.000 0.219 3 L C 0.755 177.521 176.870 -0.174 0.000 1.133 3 L CA 1.111 55.873 54.840 -0.130 0.000 0.816 3 L CB -0.033 41.949 42.059 -0.128 0.000 0.933 3 L HN 0.334 nan 8.230 nan 0.000 0.449 4 I N -0.578 119.920 120.570 -0.120 0.000 2.497 4 I HA 0.068 4.238 4.170 0.001 0.000 0.284 4 I C 0.445 176.526 176.117 -0.060 0.000 1.060 4 I CA -0.329 60.907 61.300 -0.108 0.000 1.071 4 I CB 1.905 39.872 38.000 -0.055 0.000 1.216 4 I HN -0.063 nan 8.210 nan 0.000 0.442 5 S N 3.249 118.913 115.700 -0.061 0.000 2.584 5 S HA 0.107 4.577 4.470 0.001 0.000 0.270 5 S C 0.783 175.374 174.600 -0.015 0.000 1.346 5 S CA -0.337 57.841 58.200 -0.036 0.000 1.018 5 S CB 0.981 64.159 63.200 -0.036 0.000 0.899 5 S HN 0.596 nan 8.310 nan 0.000 0.542 6 D N 1.567 121.962 120.400 -0.008 0.000 2.178 6 D HA -0.069 4.571 4.640 0.001 0.000 0.201 6 D C 2.117 178.421 176.300 0.008 0.000 0.980 6 D CA 1.548 55.550 54.000 0.003 0.000 0.842 6 D CB -0.437 40.365 40.800 0.004 0.000 0.948 6 D HN 0.736 nan 8.370 nan 0.000 0.472 7 A N 1.113 123.935 122.820 0.004 0.000 1.930 7 A HA -0.168 4.152 4.320 0.001 0.000 0.217 7 A C 1.871 179.465 177.584 0.017 0.000 1.175 7 A CA 1.340 53.383 52.037 0.010 0.000 0.627 7 A CB -0.192 18.811 19.000 0.006 0.000 0.815 7 A HN -0.012 nan 8.150 nan 0.000 0.443 8 D N -0.134 120.273 120.400 0.012 0.000 2.117 8 D HA -0.099 4.541 4.640 0.001 0.000 0.197 8 D C 1.934 178.251 176.300 0.029 0.000 0.987 8 D CA 1.236 55.250 54.000 0.024 0.000 0.829 8 D CB -0.200 40.602 40.800 0.003 0.000 0.961 8 D HN 0.469 nan 8.370 nan 0.000 0.460 9 K N 0.542 120.955 120.400 0.021 0.000 2.063 9 K HA -0.120 4.200 4.320 0.001 0.000 0.208 9 K C 2.048 178.662 176.600 0.024 0.000 1.048 9 K CA 0.987 57.288 56.287 0.023 0.000 0.928 9 K CB 0.054 32.572 32.500 0.031 0.000 0.713 9 K HN 0.108 nan 8.250 nan 0.000 0.442 10 K N 0.505 120.921 120.400 0.027 0.000 2.057 10 K HA -0.115 4.205 4.320 0.001 0.000 0.207 10 K C 2.133 178.753 176.600 0.035 0.000 1.049 10 K CA 1.295 57.600 56.287 0.030 0.000 0.931 10 K CB -0.187 32.328 32.500 0.025 0.000 0.714 10 K HN -0.047 nan 8.250 nan 0.000 0.440 11 V N 1.934 121.875 119.914 0.045 0.000 2.295 11 V HA -0.254 3.867 4.120 0.001 0.000 0.246 11 V C 2.246 178.408 176.094 0.115 0.000 1.049 11 V CA 1.666 64.011 62.300 0.076 0.000 1.024 11 V CB -0.395 31.489 31.823 0.103 0.000 0.648 11 V HN 0.246 nan 8.190 nan 0.000 0.447 12 I N -0.472 120.130 120.570 0.054 0.000 2.127 12 I HA -0.280 3.890 4.170 0.001 0.000 0.241 12 I C 2.621 178.670 176.117 -0.114 0.000 1.075 12 I CA 1.723 62.976 61.300 -0.079 0.000 1.334 12 I CB -0.487 37.324 38.000 -0.314 0.000 1.040 12 I HN 0.249 nan 8.210 nan 0.000 0.405 13 K N 0.182 120.558 120.400 -0.040 0.000 2.032 13 K HA -0.258 4.063 4.320 0.001 0.000 0.209 13 K C 2.108 178.752 176.600 0.073 0.000 1.048 13 K CA 1.827 58.150 56.287 0.060 0.000 0.927 13 K CB -0.237 32.313 32.500 0.084 0.000 0.712 13 K HN 0.242 nan 8.250 nan 0.000 0.441 14 E N 1.172 121.397 120.200 0.042 0.000 2.076 14 E HA -0.129 4.221 4.350 0.001 0.000 0.190 14 E C 1.531 178.112 176.600 -0.031 0.000 0.979 14 E CA 1.267 57.677 56.400 0.016 0.000 0.807 14 E CB 0.197 29.900 29.700 0.006 0.000 0.761 14 E HN 0.146 nan 8.360 nan 0.000 0.454 15 E N -1.288 118.868 120.200 -0.073 0.000 2.447 15 E HA 0.055 4.405 4.350 0.001 0.000 0.195 15 E C 0.840 177.100 176.600 -0.567 0.000 1.028 15 E CA 0.279 56.498 56.400 -0.302 0.000 0.876 15 E CB 0.250 29.714 29.700 -0.394 0.000 0.885 15 E HN 0.328 nan 8.360 nan 0.000 0.500 16 F N -1.262 118.640 119.950 -0.081 0.000 2.362 16 F HA 0.117 4.644 4.527 0.001 0.000 0.264 16 F C 1.647 177.524 175.800 0.129 0.000 0.905 16 F CA -0.242 57.724 58.000 -0.057 0.000 1.142 16 F CB -0.354 38.498 39.000 -0.247 0.000 1.250 16 F HN -0.160 nan 8.300 nan 0.000 0.771 17 F N 1.535 121.591 119.950 0.176 0.000 2.451 17 F HA -0.099 4.429 4.527 0.000 0.000 0.299 17 F C 2.648 178.468 175.800 0.035 0.000 1.101 17 F CA 0.884 58.929 58.000 0.075 0.000 1.436 17 F CB -1.836 37.199 39.000 0.059 0.000 1.074 17 F HN 0.030 nan 8.300 nan 0.000 0.553 18 S N -0.278 115.543 115.700 0.202 0.000 2.474 18 S HA -0.135 4.335 4.470 0.001 0.000 0.235 18 S C 1.483 176.123 174.600 0.067 0.000 0.997 18 S CA 0.613 58.874 58.200 0.102 0.000 0.949 18 S CB -0.485 62.748 63.200 0.054 0.000 0.766 18 S HN 0.417 nan 8.310 nan 0.000 0.517 19 K N 0.299 120.746 120.400 0.078 0.000 2.404 19 K HA 0.316 4.636 4.320 0.001 0.000 0.194 19 K C 0.181 176.804 176.600 0.038 0.000 1.023 19 K CA -0.084 56.228 56.287 0.042 0.000 1.094 19 K CB -0.055 32.459 32.500 0.024 0.000 0.841 19 K HN 0.433 nan 8.250 nan 0.000 0.523 20 M N 0.548 120.175 119.600 0.045 0.000 2.240 20 M HA 0.003 4.483 4.480 0.001 0.000 0.333 20 M C 0.910 177.197 176.300 -0.023 0.000 1.110 20 M CA -0.077 55.218 55.300 -0.007 0.000 1.173 20 M CB 1.308 33.874 32.600 -0.058 0.000 1.458 20 M HN -0.157 nan 8.290 nan 0.000 0.458 21 V N 0.492 120.382 119.914 -0.041 0.000 3.444 21 V HA 0.128 4.248 4.120 0.001 0.000 0.210 21 V C 0.561 176.627 176.094 -0.046 0.000 1.217 21 V CA 0.149 62.428 62.300 -0.034 0.000 1.302 21 V CB 0.161 31.970 31.823 -0.024 0.000 1.341 21 V HN 0.751 nan 8.190 nan 0.000 0.522 22 N N 2.069 120.733 118.700 -0.059 0.000 2.515 22 N HA 0.299 5.040 4.740 0.001 0.000 0.279 22 N C -2.671 172.783 175.510 -0.094 0.000 1.164 22 N CA -1.233 51.779 53.050 -0.063 0.000 0.982 22 N CB 1.300 39.755 38.487 -0.054 0.000 1.170 22 N HN 0.231 nan 8.380 nan 0.000 0.474 23 P HA 0.063 nan 4.420 nan 0.000 0.268 23 P C -0.645 176.581 177.300 -0.123 0.000 1.204 23 P CA 0.026 63.065 63.100 -0.102 0.000 0.768 23 P CB 0.832 32.488 31.700 -0.074 0.000 0.842 24 V N 4.057 123.877 119.914 -0.156 0.000 2.628 24 V HA 0.415 4.535 4.120 0.001 0.000 0.306 24 V C 0.312 176.324 176.094 -0.137 0.000 1.045 24 V CA -0.543 61.654 62.300 -0.172 0.000 0.905 24 V CB 2.053 33.738 31.823 -0.229 0.000 0.997 24 V HN 0.492 nan 8.190 nan 0.000 0.436 25 K N 4.355 124.688 120.400 -0.112 0.000 2.413 25 K HA 0.589 4.909 4.320 0.001 0.000 0.257 25 K C -1.421 175.129 176.600 -0.083 0.000 0.946 25 K CA -0.647 55.590 56.287 -0.083 0.000 0.823 25 K CB 1.455 33.915 32.500 -0.067 0.000 1.109 25 K HN 0.596 nan 8.250 nan 0.000 0.427 26 L N 6.597 127.797 121.223 -0.037 0.000 2.261 26 L HA 0.399 4.740 4.340 0.001 0.000 0.289 26 L C -0.036 176.821 176.870 -0.022 0.000 1.059 26 L CA -0.555 54.274 54.840 -0.019 0.000 0.816 26 L CB 0.610 42.702 42.059 0.055 0.000 1.191 26 L HN 0.469 nan 8.230 nan 0.000 0.431 27 I N 4.461 124.967 120.570 -0.106 0.000 2.297 27 I HA 0.265 4.435 4.170 0.001 0.000 0.291 27 I C -0.232 175.788 176.117 -0.162 0.000 1.033 27 I CA -0.553 60.620 61.300 -0.210 0.000 1.253 27 I CB 1.444 39.205 38.000 -0.399 0.000 1.396 27 I HN 0.240 nan 8.210 nan 0.000 0.476 28 V N 7.104 126.909 119.914 -0.183 0.000 2.435 28 V HA 0.393 4.514 4.120 0.001 0.000 0.290 28 V C -0.406 175.555 176.094 -0.221 0.000 1.030 28 V CA -0.518 61.730 62.300 -0.087 0.000 0.881 28 V CB 1.458 33.272 31.823 -0.016 0.000 0.983 28 V HN 0.356 nan 8.190 nan 0.000 0.445 29 F N 4.420 124.377 119.950 0.012 0.000 2.427 29 F HA 0.724 5.252 4.527 0.001 0.000 0.346 29 F C 0.254 176.083 175.800 0.048 0.000 1.120 29 F CA -0.572 57.462 58.000 0.056 0.000 1.033 29 F CB 1.930 40.955 39.000 0.041 0.000 1.126 29 F HN 0.424 nan 8.300 nan 0.000 0.462 30 V N 1.598 121.648 119.914 0.226 0.000 3.158 30 V HA 0.872 4.992 4.120 0.001 0.000 0.311 30 V C -0.851 175.364 176.094 0.201 0.000 1.181 30 V CA -1.055 61.343 62.300 0.163 0.000 1.054 30 V CB 2.331 34.211 31.823 0.095 0.000 1.085 30 V HN 0.881 nan 8.190 nan 0.000 0.446 31 R N -0.118 120.471 120.500 0.147 0.000 2.766 31 R HA 0.609 4.950 4.340 0.001 0.000 0.270 31 R C -0.494 175.851 176.300 0.075 0.000 1.035 31 R CA -0.959 55.228 56.100 0.146 0.000 0.911 31 R CB 1.354 31.769 30.300 0.193 0.000 1.243 31 R HN 0.433 nan 8.270 nan 0.000 0.460 32 K N 0.117 120.546 120.400 0.048 0.000 2.166 32 K HA 0.157 4.477 4.320 0.001 0.000 0.201 32 K C -0.327 176.258 176.600 -0.024 0.000 1.052 32 K CA 0.950 57.243 56.287 0.010 0.000 0.969 32 K CB -0.020 32.481 32.500 0.002 0.000 0.761 32 K HN 0.488 nan 8.250 nan 0.000 0.459 33 D N 0.860 121.220 120.400 -0.067 0.000 2.232 33 D HA 0.142 4.782 4.640 0.001 0.000 0.242 33 D C -0.576 175.627 176.300 -0.163 0.000 1.093 33 D CA -0.051 53.824 54.000 -0.208 0.000 0.845 33 D CB 0.423 40.991 40.800 -0.387 0.000 1.124 33 D HN 0.238 nan 8.370 nan 0.000 0.467 34 H N 0.205 119.269 119.070 -0.010 0.000 2.882 34 H HA -0.164 4.392 4.556 0.000 0.000 0.314 34 H C -0.400 174.902 175.328 -0.044 0.000 1.270 34 H CA -0.293 55.736 56.048 -0.031 0.000 1.165 34 H CB -1.311 28.435 29.762 -0.026 0.000 1.436 34 H HN 0.192 nan 8.280 nan 0.000 0.431 35 C N 1.640 120.976 119.300 0.061 0.000 3.414 35 C HA 0.099 4.559 4.460 0.001 0.000 0.208 35 C C 1.949 176.914 174.990 -0.041 0.000 1.422 35 C CA -0.205 58.827 59.018 0.023 0.000 1.437 35 C CB -0.091 27.671 27.740 0.037 0.000 1.850 35 C HN 0.796 nan 8.230 nan 0.000 0.481 36 Q N 0.506 120.241 119.800 -0.109 0.000 2.112 36 Q HA -0.186 4.154 4.340 0.001 0.000 0.206 36 Q C 0.313 175.997 176.000 -0.527 0.000 0.987 36 Q CA 2.212 57.803 55.803 -0.354 0.000 0.858 36 Q CB 0.053 28.479 28.738 -0.520 0.000 0.905 36 Q HN 0.852 nan 8.270 nan 0.000 0.420 37 Y N -1.751 118.542 120.300 -0.012 0.000 2.658 37 Y HA 0.176 4.726 4.550 0.000 0.000 0.276 37 Y C 1.596 177.485 175.900 -0.020 0.000 1.167 37 Y CA -0.760 57.328 58.100 -0.020 0.000 1.230 37 Y CB -0.070 38.377 38.460 -0.022 0.000 1.144 37 Y HN 0.227 nan 8.280 nan 0.000 0.529 38 C N 0.147 119.483 119.300 0.060 0.000 2.425 38 C HA -0.179 4.281 4.460 0.001 0.000 0.277 38 C C 2.331 177.333 174.990 0.020 0.000 1.280 38 C CA 1.647 60.693 59.018 0.047 0.000 1.744 38 C CB -0.537 27.224 27.740 0.034 0.000 1.989 38 C HN 0.574 nan 8.230 nan 0.000 0.491 39 D N -0.250 120.151 120.400 0.001 0.000 2.144 39 D HA -0.111 4.529 4.640 0.001 0.000 0.200 39 D C 2.384 178.675 176.300 -0.014 0.000 0.978 39 D CA 1.066 55.059 54.000 -0.012 0.000 0.833 39 D CB -0.450 40.336 40.800 -0.023 0.000 0.961 39 D HN 0.625 nan 8.370 nan 0.000 0.470 40 Q N -0.195 119.611 119.800 0.011 0.000 2.079 40 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 40 Q C 2.225 178.201 176.000 -0.040 0.000 0.974 40 Q CA 0.545 56.348 55.803 -0.001 0.000 0.840 40 Q CB -0.142 28.632 28.738 0.061 0.000 0.898 40 Q HN 0.216 nan 8.270 nan 0.000 0.430 41 L N 1.456 122.666 121.223 -0.022 0.000 2.017 41 L HA -0.177 4.164 4.340 0.001 0.000 0.208 41 L C 2.124 178.943 176.870 -0.086 0.000 1.073 41 L CA 1.844 56.647 54.840 -0.062 0.000 0.745 41 L CB -0.379 41.669 42.059 -0.019 0.000 0.894 41 L HN 0.005 nan 8.230 nan 0.000 0.432 42 K N -0.736 119.624 120.400 -0.067 0.000 2.020 42 K HA -0.285 4.035 4.320 0.001 0.000 0.212 42 K C 2.125 178.632 176.600 -0.155 0.000 1.050 42 K CA 2.192 58.418 56.287 -0.101 0.000 0.929 42 K CB -0.293 32.173 32.500 -0.058 0.000 0.714 42 K HN 0.615 nan 8.250 nan 0.000 0.443 43 Q N 0.955 120.689 119.800 -0.110 0.000 2.224 43 Q HA -0.178 4.163 4.340 0.001 0.000 0.203 43 Q C 2.111 178.039 176.000 -0.119 0.000 0.970 43 Q CA 1.062 56.799 55.803 -0.110 0.000 0.865 43 Q CB -0.088 28.607 28.738 -0.071 0.000 0.922 43 Q HN 0.227 nan 8.270 nan 0.000 0.445 44 L N 0.527 121.680 121.223 -0.117 0.000 1.994 44 L HA -0.128 4.212 4.340 0.001 0.000 0.208 44 L C 2.241 179.069 176.870 -0.071 0.000 1.071 44 L CA 1.449 56.233 54.840 -0.094 0.000 0.745 44 L CB -0.546 41.437 42.059 -0.127 0.000 0.892 44 L HN 0.120 nan 8.230 nan 0.000 0.431 45 V N 0.347 120.180 119.914 -0.135 0.000 2.490 45 V HA -0.312 3.809 4.120 0.001 0.000 0.250 45 V C 2.621 178.518 176.094 -0.328 0.000 1.061 45 V CA 1.911 64.119 62.300 -0.152 0.000 1.064 45 V CB -0.909 30.797 31.823 -0.195 0.000 0.670 45 V HN 0.780 nan 8.190 nan 0.000 0.461 46 Q N 0.378 119.890 119.800 -0.481 0.000 2.079 46 Q HA -0.229 4.111 4.340 0.001 0.000 0.200 46 Q C 1.973 177.918 176.000 -0.093 0.000 0.974 46 Q CA 2.115 57.650 55.803 -0.447 0.000 0.840 46 Q CB -0.377 28.155 28.738 -0.343 0.000 0.898 46 Q HN 0.675 nan 8.270 nan 0.000 0.430 47 E N 0.712 120.880 120.200 -0.055 0.000 2.106 47 E HA -0.085 4.266 4.350 0.001 0.000 0.192 47 E C 2.128 178.780 176.600 0.087 0.000 0.984 47 E CA 1.027 57.439 56.400 0.019 0.000 0.806 47 E CB 0.001 29.704 29.700 0.006 0.000 0.750 47 E HN 0.408 nan 8.360 nan 0.000 0.458 48 L N 0.928 122.221 121.223 0.117 0.000 2.093 48 L HA -0.138 4.202 4.340 0.001 0.000 0.208 48 L C 2.556 179.563 176.870 0.227 0.000 1.085 48 L CA 1.204 56.189 54.840 0.242 0.000 0.755 48 L CB -0.404 41.835 42.059 0.300 0.000 0.904 48 L HN 0.187 nan 8.230 nan 0.000 0.435 49 S N -1.059 114.729 115.700 0.147 0.000 2.507 49 S HA -0.134 4.337 4.470 0.001 0.000 0.235 49 S C 1.458 176.128 174.600 0.117 0.000 0.988 49 S CA 0.672 58.953 58.200 0.136 0.000 0.944 49 S CB -0.283 63.086 63.200 0.282 0.000 0.762 49 S HN 0.498 nan 8.310 nan 0.000 0.526 50 E N 0.873 121.149 120.200 0.126 0.000 2.435 50 E HA 0.184 4.535 4.350 0.001 0.000 0.195 50 E C 1.308 177.974 176.600 0.109 0.000 1.029 50 E CA 0.275 56.736 56.400 0.102 0.000 0.865 50 E CB -0.159 29.593 29.700 0.087 0.000 0.833 50 E HN 0.560 nan 8.360 nan 0.000 0.510 51 L N 0.209 121.531 121.223 0.166 0.000 2.558 51 L HA 0.129 4.470 4.340 0.001 0.000 0.225 51 L C 0.965 177.956 176.870 0.203 0.000 1.128 51 L CA 0.323 55.290 54.840 0.211 0.000 0.868 51 L CB 0.326 42.578 42.059 0.322 0.000 1.006 51 L HN -0.042 nan 8.230 nan 0.000 0.454 52 T N -1.561 113.054 114.554 0.101 0.000 2.886 52 T HA 0.112 4.462 4.350 0.001 0.000 0.330 52 T C -0.592 174.088 174.700 -0.034 0.000 1.488 52 T CA -0.587 61.525 62.100 0.020 0.000 1.054 52 T CB 1.609 70.436 68.868 -0.069 0.000 1.348 52 T HN 0.218 nan 8.240 nan 0.000 0.489 53 D N 1.802 122.182 120.400 -0.033 0.000 2.340 53 D HA 0.099 4.739 4.640 0.001 0.000 0.220 53 D C 0.841 177.099 176.300 -0.071 0.000 1.039 53 D CA 0.079 54.055 54.000 -0.040 0.000 0.866 53 D CB 0.240 41.026 40.800 -0.023 0.000 0.913 53 D HN 0.529 nan 8.370 nan 0.000 0.523 54 K N -0.169 120.162 120.400 -0.114 0.000 2.372 54 K HA 0.188 4.508 4.320 0.001 0.000 0.200 54 K C -0.057 176.428 176.600 -0.192 0.000 1.022 54 K CA -0.408 55.795 56.287 -0.140 0.000 1.125 54 K CB 1.019 33.430 32.500 -0.148 0.000 0.855 54 K HN 0.091 nan 8.250 nan 0.000 0.524 55 L N 1.104 122.208 121.223 -0.197 0.000 2.381 55 L HA 0.274 4.614 4.340 0.001 0.000 0.274 55 L C -0.600 176.221 176.870 -0.081 0.000 0.988 55 L CA -0.232 54.490 54.840 -0.197 0.000 0.824 55 L CB 1.881 43.741 42.059 -0.332 0.000 1.263 55 L HN 0.081 nan 8.230 nan 0.000 0.410 56 S N 3.011 118.678 115.700 -0.056 0.000 2.697 56 S HA 0.886 5.356 4.470 0.001 0.000 0.289 56 S C -1.020 173.602 174.600 0.036 0.000 1.149 56 S CA -0.579 57.598 58.200 -0.039 0.000 0.850 56 S CB 1.881 65.011 63.200 -0.116 0.000 1.151 56 S HN 0.711 nan 8.310 nan 0.000 0.491 57 Y N -1.422 118.841 120.300 -0.062 0.000 2.655 57 Y HA 0.839 5.389 4.550 0.000 0.000 0.336 57 Y C -1.086 174.769 175.900 -0.075 0.000 1.154 57 Y CA -0.932 57.127 58.100 -0.067 0.000 1.055 57 Y CB 1.318 39.753 38.460 -0.042 0.000 1.295 57 Y HN 0.946 nan 8.280 nan 0.000 0.465 58 E N 2.251 122.486 120.200 0.059 0.000 2.287 58 E HA 0.408 4.758 4.350 0.001 0.000 0.274 58 E C -1.865 174.731 176.600 -0.008 0.000 0.896 58 E CA -0.726 55.646 56.400 -0.047 0.000 0.788 58 E CB 1.443 31.068 29.700 -0.126 0.000 1.244 58 E HN 0.680 nan 8.360 nan 0.000 0.408 59 I N 4.476 125.071 120.570 0.041 0.000 2.342 59 I HA 0.290 4.461 4.170 0.001 0.000 0.291 59 I C -0.123 175.939 176.117 -0.091 0.000 1.010 59 I CA -0.734 60.560 61.300 -0.009 0.000 1.308 59 I CB 0.948 38.985 38.000 0.062 0.000 1.400 59 I HN 0.326 nan 8.210 nan 0.000 0.488 60 V N 5.137 124.935 119.914 -0.193 0.000 2.495 60 V HA 0.262 4.382 4.120 0.001 0.000 0.298 60 V C -0.044 176.061 176.094 0.019 0.000 1.031 60 V CA -0.787 61.409 62.300 -0.173 0.000 0.871 60 V CB 2.303 33.829 31.823 -0.496 0.000 0.988 60 V HN 0.600 nan 8.190 nan 0.000 0.432 61 D N 2.810 123.260 120.400 0.084 0.000 2.393 61 D HA 0.123 4.764 4.640 0.001 0.000 0.232 61 D C 0.651 177.098 176.300 0.244 0.000 1.192 61 D CA -0.239 53.850 54.000 0.149 0.000 0.882 61 D CB 0.755 41.607 40.800 0.086 0.000 1.038 61 D HN 0.445 nan 8.370 nan 0.000 0.499 62 F N 3.264 123.329 119.950 0.193 0.000 2.250 62 F HA -0.174 4.354 4.527 0.000 0.000 0.301 62 F C 1.581 177.456 175.800 0.126 0.000 1.077 62 F CA 1.223 59.355 58.000 0.221 0.000 1.348 62 F CB 0.337 39.470 39.000 0.220 0.000 1.040 62 F HN 0.354 nan 8.300 nan 0.000 0.509 63 D N -0.300 120.170 120.400 0.118 0.000 2.178 63 D HA -0.086 4.554 4.640 0.001 0.000 0.202 63 D C 1.246 177.517 176.300 -0.048 0.000 0.974 63 D CA 1.330 55.333 54.000 0.007 0.000 0.841 63 D CB -0.642 40.189 40.800 0.053 0.000 0.953 63 D HN 0.336 nan 8.370 nan 0.000 0.478 64 T N -0.879 113.667 114.554 -0.015 0.000 2.868 64 T HA 0.157 4.507 4.350 0.001 0.000 0.292 64 T C -1.645 173.027 174.700 -0.046 0.000 1.028 64 T CA -1.379 60.711 62.100 -0.018 0.000 1.059 64 T CB 2.048 70.924 68.868 0.013 0.000 0.991 64 T HN -0.173 nan 8.240 nan 0.000 0.531 65 P HA -0.082 nan 4.420 nan 0.000 0.220 65 P C 1.220 178.512 177.300 -0.012 0.000 1.148 65 P CA 0.987 64.065 63.100 -0.037 0.000 0.803 65 P CB 0.220 31.906 31.700 -0.022 0.000 0.782 66 E N 0.197 120.403 120.200 0.009 0.000 2.046 66 E HA -0.088 4.262 4.350 0.001 0.000 0.190 66 E C 2.291 178.936 176.600 0.075 0.000 0.982 66 E CA 1.196 57.618 56.400 0.036 0.000 0.800 66 E CB -0.792 28.928 29.700 0.034 0.000 0.756 66 E HN 0.145 nan 8.360 nan 0.000 0.449 67 G N 0.915 109.764 108.800 0.082 0.000 2.422 67 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 67 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 67 G C 1.599 176.617 174.900 0.197 0.000 1.146 67 G CA 0.776 45.989 45.100 0.188 0.000 0.769 67 G HN 0.153 nan 8.290 nan 0.000 0.547 68 K N 0.279 120.665 120.400 -0.023 0.000 2.147 68 K HA -0.059 4.261 4.320 0.001 0.000 0.205 68 K C 2.406 179.018 176.600 0.021 0.000 1.049 68 K CA 1.373 57.581 56.287 -0.131 0.000 0.936 68 K CB -0.064 32.303 32.500 -0.221 0.000 0.722 68 K HN 0.582 nan 8.250 nan 0.000 0.446 69 E N 0.319 120.552 120.200 0.056 0.000 2.107 69 E HA -0.203 4.147 4.350 0.001 0.000 0.191 69 E C 1.875 178.558 176.600 0.139 0.000 0.982 69 E CA 0.807 57.250 56.400 0.072 0.000 0.809 69 E CB -0.017 29.716 29.700 0.054 0.000 0.756 69 E HN 0.084 nan 8.360 nan 0.000 0.459 70 L N 1.240 122.605 121.223 0.236 0.000 2.056 70 L HA 0.005 4.345 4.340 0.001 0.000 0.207 70 L C 2.487 179.672 176.870 0.525 0.000 1.078 70 L CA 1.991 57.065 54.840 0.390 0.000 0.749 70 L CB -0.965 41.360 42.059 0.443 0.000 0.901 70 L HN 0.286 nan 8.230 nan 0.000 0.433 71 A N -0.821 122.280 122.820 0.468 0.000 1.883 71 A HA -0.297 4.023 4.320 0.001 0.000 0.217 71 A C 2.449 180.104 177.584 0.118 0.000 1.186 71 A CA 2.110 54.203 52.037 0.093 0.000 0.624 71 A CB -0.612 18.461 19.000 0.121 0.000 0.822 71 A HN 0.417 nan 8.150 nan 0.000 0.444 72 K N -0.444 120.029 120.400 0.122 0.000 2.063 72 K HA -0.247 4.073 4.320 0.001 0.000 0.208 72 K C 2.305 178.936 176.600 0.052 0.000 1.048 72 K CA 1.857 58.190 56.287 0.076 0.000 0.928 72 K CB -0.150 32.381 32.500 0.051 0.000 0.713 72 K HN 0.458 nan 8.250 nan 0.000 0.442 73 R N -0.544 119.983 120.500 0.045 0.000 2.115 73 R HA -0.144 4.197 4.340 0.001 0.000 0.230 73 R C 1.020 177.200 176.300 -0.200 0.000 1.111 73 R CA 1.593 57.638 56.100 -0.092 0.000 0.976 73 R CB -0.359 29.857 30.300 -0.141 0.000 0.870 73 R HN 0.218 nan 8.270 nan 0.000 0.445 74 Y N 0.890 121.258 120.300 0.114 0.000 2.532 74 Y HA 0.364 4.914 4.550 0.000 0.000 0.283 74 Y C -0.152 175.784 175.900 0.061 0.000 1.181 74 Y CA -0.201 57.967 58.100 0.112 0.000 1.256 74 Y CB 0.203 38.788 38.460 0.208 0.000 1.112 74 Y HN 0.031 nan 8.280 nan 0.000 0.521 75 R N 0.101 120.678 120.500 0.129 0.000 3.416 75 R HA -0.173 4.167 4.340 0.001 0.000 0.263 75 R C -1.069 175.300 176.300 0.115 0.000 1.053 75 R CA 0.288 56.451 56.100 0.106 0.000 0.705 75 R CB -2.007 28.357 30.300 0.108 0.000 1.124 75 R HN 0.111 nan 8.270 nan 0.000 0.444 76 I N 1.672 122.269 120.570 0.045 0.000 2.336 76 I HA 0.079 4.249 4.170 0.001 0.000 0.292 76 I C 1.209 177.344 176.117 0.030 0.000 0.991 76 I CA -0.337 60.945 61.300 -0.031 0.000 1.227 76 I CB 1.464 39.175 38.000 -0.481 0.000 1.366 76 I HN 0.159 nan 8.210 nan 0.000 0.466 77 D N 5.183 125.624 120.400 0.069 0.000 2.433 77 D HA 0.128 4.768 4.640 0.001 0.000 0.211 77 D C 0.478 176.735 176.300 -0.072 0.000 1.114 77 D CA 0.000 54.031 54.000 0.052 0.000 0.837 77 D CB 0.754 41.553 40.800 -0.001 0.000 0.984 77 D HN 0.399 nan 8.370 nan 0.000 0.505 78 R N -0.539 119.837 120.500 -0.207 0.000 2.764 78 R HA 0.809 5.150 4.340 0.001 0.000 0.270 78 R C -1.475 174.574 176.300 -0.418 0.000 1.014 78 R CA -0.771 55.143 56.100 -0.310 0.000 0.904 78 R CB 2.398 32.637 30.300 -0.103 0.000 1.236 78 R HN 0.057 nan 8.270 nan 0.000 0.466 79 A N 1.557 124.190 122.820 -0.311 0.000 2.449 79 A HA 0.705 5.026 4.320 0.001 0.000 0.302 79 A C -2.652 175.019 177.584 0.144 0.000 1.048 79 A CA -1.749 50.215 52.037 -0.123 0.000 0.708 79 A CB 1.338 20.197 19.000 -0.236 0.000 1.274 79 A HN 0.466 nan 8.150 nan 0.000 0.410 80 P HA 0.498 nan 4.420 nan 0.000 0.276 80 P C -0.519 176.898 177.300 0.196 0.000 1.230 80 P CA 0.174 63.389 63.100 0.192 0.000 0.776 80 P CB 1.465 33.267 31.700 0.170 0.000 0.888 81 A N 2.334 125.187 122.820 0.055 0.000 2.574 81 A HA 0.716 5.037 4.320 0.001 0.000 0.297 81 A C -0.922 176.660 177.584 -0.003 0.000 1.062 81 A CA -0.441 51.466 52.037 -0.216 0.000 0.686 81 A CB 1.406 20.050 19.000 -0.594 0.000 1.285 81 A HN 0.411 nan 8.150 nan 0.000 0.403 82 T N 1.337 115.865 114.554 -0.044 0.000 2.879 82 T HA 0.618 4.969 4.350 0.001 0.000 0.290 82 T C -0.627 174.114 174.700 0.068 0.000 0.993 82 T CA -0.230 61.925 62.100 0.092 0.000 0.975 82 T CB 1.529 70.510 68.868 0.188 0.000 0.981 82 T HN 0.862 nan 8.240 nan 0.000 0.439 83 T N 3.287 117.872 114.554 0.052 0.000 2.807 83 T HA 0.663 5.013 4.350 0.001 0.000 0.279 83 T C -0.449 174.237 174.700 -0.025 0.000 0.993 83 T CA -0.701 61.412 62.100 0.022 0.000 0.970 83 T CB 0.199 69.090 68.868 0.038 0.000 0.950 83 T HN 0.475 nan 8.240 nan 0.000 0.441 84 I N 5.592 126.136 120.570 -0.044 0.000 2.291 84 I HA 0.294 4.464 4.170 0.001 0.000 0.290 84 I C 0.994 177.057 176.117 -0.090 0.000 1.050 84 I CA -0.550 60.677 61.300 -0.121 0.000 1.245 84 I CB 1.119 38.989 38.000 -0.217 0.000 1.405 84 I HN 0.684 nan 8.210 nan 0.000 0.478 85 T N 2.191 116.697 114.554 -0.081 0.000 2.950 85 T HA 0.342 4.693 4.350 0.001 0.000 0.288 85 T C -0.403 174.231 174.700 -0.109 0.000 1.035 85 T CA -0.808 61.286 62.100 -0.010 0.000 1.028 85 T CB 1.946 70.865 68.868 0.084 0.000 1.109 85 T HN 0.541 nan 8.240 nan 0.000 0.514 86 Q N 1.206 120.958 119.800 -0.080 0.000 2.456 86 Q HA 0.201 4.541 4.340 0.001 0.000 0.234 86 Q C -0.616 175.395 176.000 0.018 0.000 1.061 86 Q CA -0.066 55.663 55.803 -0.123 0.000 0.896 86 Q CB 0.086 28.712 28.738 -0.187 0.000 1.233 86 Q HN 0.925 nan 8.270 nan 0.000 0.506 87 D N 2.909 123.299 120.400 -0.017 0.000 2.723 87 D HA -0.219 4.421 4.640 0.001 0.000 0.236 87 D C 0.613 176.949 176.300 0.060 0.000 1.138 87 D CA 1.794 55.799 54.000 0.009 0.000 0.676 87 D CB -1.123 39.685 40.800 0.014 0.000 1.069 87 D HN 1.017 nan 8.370 nan 0.000 0.430 88 G N -0.321 108.529 108.800 0.084 0.000 2.217 88 G HA2 -0.365 3.595 3.960 0.001 0.000 0.246 88 G HA3 -0.365 3.595 3.960 0.001 0.000 0.246 88 G C 0.346 175.423 174.900 0.294 0.000 0.990 88 G CA 0.594 45.801 45.100 0.179 0.000 0.627 88 G HN 0.748 nan 8.290 nan 0.000 0.522 89 K N 1.344 121.895 120.400 0.251 0.000 2.339 89 K HA 0.355 4.675 4.320 0.001 0.000 0.286 89 K C -0.488 176.362 176.600 0.417 0.000 1.050 89 K CA -0.456 56.006 56.287 0.291 0.000 0.956 89 K CB 0.395 33.074 32.500 0.298 0.000 0.990 89 K HN 0.056 nan 8.250 nan 0.000 0.475 90 D N 4.034 124.643 120.400 0.349 0.000 2.417 90 D HA -0.025 4.615 4.640 0.001 0.000 0.250 90 D C -0.380 176.078 176.300 0.264 0.000 1.166 90 D CA 0.156 54.373 54.000 0.361 0.000 0.881 90 D CB 0.303 41.252 40.800 0.250 0.000 1.164 90 D HN 0.483 nan 8.370 nan 0.000 0.467 91 F N 0.976 120.978 119.950 0.087 0.000 2.661 91 F HA 0.253 4.780 4.527 0.000 0.000 0.306 91 F C 1.868 177.696 175.800 0.046 0.000 1.094 91 F CA 0.154 58.184 58.000 0.049 0.000 1.254 91 F CB 0.464 39.475 39.000 0.019 0.000 1.040 91 F HN 0.621 nan 8.300 nan 0.000 0.562 92 G N 0.952 109.866 108.800 0.190 0.000 2.160 92 G HA2 -0.249 3.711 3.960 0.001 0.000 0.251 92 G HA3 -0.249 3.711 3.960 0.001 0.000 0.251 92 G C -0.172 174.792 174.900 0.107 0.000 1.008 92 G CA 0.333 45.518 45.100 0.141 0.000 0.724 92 G HN 0.146 nan 8.290 nan 0.000 0.514 93 V N 0.677 120.618 119.914 0.045 0.000 2.277 93 V HA 0.648 4.769 4.120 0.001 0.000 0.269 93 V C 0.473 176.451 176.094 -0.193 0.000 1.036 93 V CA -0.481 61.684 62.300 -0.224 0.000 0.821 93 V CB 0.846 32.514 31.823 -0.259 0.000 1.052 93 V HN 0.438 nan 8.190 nan 0.000 0.462 94 R N 3.207 123.630 120.500 -0.127 0.000 2.807 94 R HA 0.729 5.069 4.340 0.001 0.000 0.276 94 R C -1.665 174.661 176.300 0.042 0.000 0.979 94 R CA -0.679 55.428 56.100 0.011 0.000 0.928 94 R CB 2.005 32.329 30.300 0.040 0.000 1.191 94 R HN 0.510 nan 8.270 nan 0.000 0.471 95 Y N 0.894 121.207 120.300 0.021 0.000 2.338 95 Y HA 0.434 4.984 4.550 0.000 0.000 0.333 95 Y C -0.957 174.909 175.900 -0.058 0.000 0.968 95 Y CA -0.655 57.520 58.100 0.124 0.000 1.123 95 Y CB 1.322 39.905 38.460 0.206 0.000 1.165 95 Y HN 0.441 nan 8.280 nan 0.000 0.452 96 F N 2.815 122.876 119.950 0.186 0.000 2.308 96 F HA 0.651 5.178 4.527 0.001 0.000 0.370 96 F C 0.751 176.758 175.800 0.344 0.000 1.100 96 F CA -0.329 57.784 58.000 0.188 0.000 1.108 96 F CB 0.966 39.931 39.000 -0.057 0.000 1.293 96 F HN 0.672 nan 8.300 nan 0.000 0.478 97 G N 1.789 110.862 108.800 0.455 0.000 2.373 97 G HA2 0.009 3.969 3.960 0.001 0.000 0.634 97 G HA3 0.009 3.969 3.960 0.001 0.000 0.634 97 G C -2.060 172.948 174.900 0.179 0.000 1.267 97 G CA -1.349 43.968 45.100 0.362 0.000 1.008 97 G HN 0.486 nan 8.290 nan 0.000 0.497 98 L N 2.309 123.580 121.223 0.080 0.000 2.319 98 L HA 0.609 4.949 4.340 0.001 0.000 0.280 98 L C -1.440 175.393 176.870 -0.061 0.000 1.099 98 L CA -1.817 52.996 54.840 -0.046 0.000 0.828 98 L CB 0.876 42.865 42.059 -0.117 0.000 1.150 98 L HN 0.389 nan 8.230 nan 0.000 0.442 99 P HA 0.218 nan 4.420 nan 0.000 0.225 99 P C -0.787 176.463 177.300 -0.084 0.000 1.813 99 P CA -0.177 62.845 63.100 -0.131 0.000 1.013 99 P CB 0.265 31.662 31.700 -0.505 0.000 1.961 100 A N 1.422 124.192 122.820 -0.083 0.000 2.242 100 A HA 0.786 5.107 4.320 0.001 0.000 0.304 100 A C 1.017 178.549 177.584 -0.088 0.000 1.100 100 A CA 0.281 52.243 52.037 -0.125 0.000 0.860 100 A CB -0.326 18.567 19.000 -0.178 0.000 1.168 100 A HN 0.569 nan 8.150 nan 0.000 0.503 101 G N -0.521 108.184 108.800 -0.159 0.000 2.569 101 G HA2 -0.245 3.715 3.960 0.001 0.000 0.259 101 G HA3 -0.245 3.715 3.960 0.001 0.000 0.259 101 G C 0.454 175.233 174.900 -0.201 0.000 1.263 101 G CA 0.436 45.399 45.100 -0.227 0.000 0.928 101 G HN 1.104 nan 8.290 nan 0.000 0.572 102 H N 1.432 120.525 119.070 0.038 0.000 2.563 102 H HA 0.050 4.606 4.556 0.001 0.000 0.272 102 H C 2.282 177.670 175.328 0.099 0.000 1.005 102 H CA 1.231 57.318 56.048 0.065 0.000 1.171 102 H CB 0.188 29.969 29.762 0.031 0.000 1.351 102 H HN 0.486 nan 8.280 nan 0.000 0.602 103 E N 0.141 120.443 120.200 0.170 0.000 2.347 103 E HA -0.108 4.242 4.350 0.001 0.000 0.196 103 E C 1.782 178.498 176.600 0.193 0.000 1.008 103 E CA 0.031 56.554 56.400 0.206 0.000 0.852 103 E CB -0.303 29.519 29.700 0.203 0.000 0.783 103 E HN 0.374 nan 8.360 nan 0.000 0.505 104 F N 1.888 121.821 119.950 -0.028 0.000 2.102 104 F HA -0.157 4.370 4.527 0.000 0.000 0.298 104 F C 2.224 177.996 175.800 -0.046 0.000 1.105 104 F CA 1.392 59.336 58.000 -0.092 0.000 1.239 104 F CB -0.368 38.543 39.000 -0.149 0.000 0.991 104 F HN -0.012 nan 8.300 nan 0.000 0.474 105 A N 0.180 122.983 122.820 -0.028 0.000 1.933 105 A HA -0.010 4.311 4.320 0.001 0.000 0.218 105 A C 2.408 179.961 177.584 -0.053 0.000 1.175 105 A CA 1.649 53.596 52.037 -0.149 0.000 0.628 105 A CB -1.504 17.548 19.000 0.087 0.000 0.814 105 A HN 0.472 nan 8.150 nan 0.000 0.444 106 A N -1.223 121.653 122.820 0.093 0.000 1.933 106 A HA -0.036 4.284 4.320 0.001 0.000 0.218 106 A C 2.015 179.725 177.584 0.211 0.000 1.175 106 A CA 1.533 53.680 52.037 0.182 0.000 0.628 106 A CB -0.695 18.462 19.000 0.262 0.000 0.814 106 A HN 0.620 nan 8.150 nan 0.000 0.444 107 F N 0.659 120.559 119.950 -0.084 0.000 2.095 107 F HA -0.159 4.368 4.527 0.001 0.000 0.298 107 F C 1.947 177.593 175.800 -0.257 0.000 1.104 107 F CA 1.834 59.650 58.000 -0.306 0.000 1.232 107 F CB -0.256 38.410 39.000 -0.557 0.000 0.987 107 F HN 0.144 nan 8.300 nan 0.000 0.475 108 L N -0.184 120.870 121.223 -0.283 0.000 2.046 108 L HA -0.201 4.139 4.340 0.001 0.000 0.208 108 L C 2.323 179.147 176.870 -0.078 0.000 1.077 108 L CA 1.666 56.296 54.840 -0.351 0.000 0.747 108 L CB -0.815 40.683 42.059 -0.936 0.000 0.896 108 L HN 0.166 nan 8.230 nan 0.000 0.432 109 E N -0.059 120.150 120.200 0.015 0.000 2.106 109 E HA -0.209 4.141 4.350 0.001 0.000 0.192 109 E C 1.722 178.359 176.600 0.062 0.000 0.984 109 E CA 1.088 57.573 56.400 0.142 0.000 0.806 109 E CB -0.019 29.783 29.700 0.170 0.000 0.750 109 E HN 0.424 nan 8.360 nan 0.000 0.458 110 D N 0.630 121.042 120.400 0.021 0.000 2.144 110 D HA -0.114 4.527 4.640 0.001 0.000 0.200 110 D C 1.943 178.165 176.300 -0.129 0.000 0.978 110 D CA 0.763 54.753 54.000 -0.016 0.000 0.833 110 D CB -0.076 40.745 40.800 0.035 0.000 0.961 110 D HN 0.178 nan 8.370 nan 0.000 0.470 111 I N 0.386 120.836 120.570 -0.200 0.000 2.226 111 I HA -0.238 3.932 4.170 0.001 0.000 0.245 111 I C 2.374 178.418 176.117 -0.123 0.000 1.100 111 I CA 0.618 61.785 61.300 -0.223 0.000 1.374 111 I CB -0.041 37.822 38.000 -0.228 0.000 1.057 111 I HN -0.108 nan 8.210 nan 0.000 0.413 112 V N 0.583 120.492 119.914 -0.008 0.000 2.343 112 V HA -0.292 3.828 4.120 0.001 0.000 0.247 112 V C 1.991 178.067 176.094 -0.030 0.000 1.051 112 V CA 1.976 64.290 62.300 0.022 0.000 1.036 112 V CB -0.671 31.220 31.823 0.113 0.000 0.654 112 V HN 0.392 nan 8.190 nan 0.000 0.451 113 D N -0.088 120.295 120.400 -0.027 0.000 2.178 113 D HA -0.104 4.537 4.640 0.001 0.000 0.202 113 D C 2.134 178.373 176.300 -0.101 0.000 0.974 113 D CA 1.004 54.986 54.000 -0.031 0.000 0.841 113 D CB -0.212 40.593 40.800 0.008 0.000 0.953 113 D HN 0.312 nan 8.370 nan 0.000 0.478 114 V N 0.374 120.169 119.914 -0.198 0.000 2.358 114 V HA -0.189 3.932 4.120 0.001 0.000 0.246 114 V C 2.552 178.404 176.094 -0.404 0.000 1.047 114 V CA 1.655 63.692 62.300 -0.438 0.000 1.035 114 V CB -0.454 31.072 31.823 -0.495 0.000 0.658 114 V HN 0.191 nan 8.190 nan 0.000 0.452 115 S N -0.121 115.428 115.700 -0.251 0.000 2.370 115 S HA -0.212 4.258 4.470 0.001 0.000 0.226 115 S C 2.089 176.617 174.600 -0.120 0.000 1.033 115 S CA 1.611 59.701 58.200 -0.184 0.000 1.011 115 S CB -0.220 62.897 63.200 -0.139 0.000 0.852 115 S HN 0.586 nan 8.310 nan 0.000 0.457 116 R N 0.455 120.905 120.500 -0.083 0.000 2.275 116 R HA 0.163 4.503 4.340 0.001 0.000 0.199 116 R C 0.514 176.808 176.300 -0.009 0.000 0.989 116 R CA 0.573 56.653 56.100 -0.034 0.000 1.016 116 R CB -0.132 30.161 30.300 -0.012 0.000 0.918 116 R HN 0.549 nan 8.270 nan 0.000 0.473 117 E N 1.135 121.316 120.200 -0.032 0.000 2.360 117 E HA -0.250 4.101 4.350 0.001 0.000 0.238 117 E C -0.800 175.867 176.600 0.113 0.000 1.186 117 E CA 0.797 57.245 56.400 0.081 0.000 0.719 117 E CB -0.650 29.141 29.700 0.151 0.000 1.236 117 E HN 0.329 nan 8.360 nan 0.000 0.386 118 E N -0.511 119.734 120.200 0.076 0.000 2.429 118 E HA 0.541 4.891 4.350 0.001 0.000 0.280 118 E C -0.973 175.666 176.600 0.064 0.000 1.068 118 E CA 0.066 56.510 56.400 0.074 0.000 0.837 118 E CB 1.464 31.195 29.700 0.052 0.000 1.357 118 E HN 0.190 nan 8.360 nan 0.000 0.455 119 T N -0.610 113.983 114.554 0.066 0.000 2.804 119 T HA 0.450 4.800 4.350 0.001 0.000 0.290 119 T C -0.028 174.702 174.700 0.050 0.000 1.099 119 T CA -0.403 61.733 62.100 0.061 0.000 1.011 119 T CB 0.763 69.680 68.868 0.081 0.000 1.291 119 T HN 0.526 nan 8.240 nan 0.000 0.523 120 N N 0.507 119.234 118.700 0.045 0.000 2.279 120 N HA 0.145 4.885 4.740 0.001 0.000 0.226 120 N C 0.117 175.654 175.510 0.046 0.000 1.126 120 N CA -0.437 52.636 53.050 0.038 0.000 0.846 120 N CB -0.570 37.934 38.487 0.028 0.000 1.050 120 N HN 0.650 nan 8.380 nan 0.000 0.502 121 L N 0.808 122.069 121.223 0.063 0.000 2.506 121 L HA 0.088 4.428 4.340 0.001 0.000 0.281 121 L C 1.216 178.123 176.870 0.062 0.000 1.228 121 L CA 0.010 54.898 54.840 0.081 0.000 0.850 121 L CB 0.342 42.474 42.059 0.122 0.000 1.110 121 L HN 0.042 nan 8.230 nan 0.000 0.496 122 M N 1.704 121.341 119.600 0.062 0.000 2.250 122 M HA -0.048 4.433 4.480 0.001 0.000 0.325 122 M C 0.993 177.314 176.300 0.036 0.000 1.084 122 M CA -0.268 55.059 55.300 0.044 0.000 1.161 122 M CB 0.347 32.974 32.600 0.045 0.000 1.481 122 M HN 0.541 nan 8.290 nan 0.000 0.449 123 D N 1.458 121.873 120.400 0.025 0.000 2.116 123 D HA -0.164 4.476 4.640 0.001 0.000 0.193 123 D C 1.633 177.940 176.300 0.011 0.000 0.998 123 D CA 1.793 55.803 54.000 0.017 0.000 0.836 123 D CB -0.102 40.706 40.800 0.013 0.000 0.951 123 D HN 0.626 nan 8.370 nan 0.000 0.449 124 E N -0.245 119.962 120.200 0.011 0.000 2.085 124 E HA -0.124 4.227 4.350 0.001 0.000 0.194 124 E C 2.088 178.684 176.600 -0.007 0.000 0.994 124 E CA 1.461 57.862 56.400 0.003 0.000 0.801 124 E CB 0.006 29.711 29.700 0.007 0.000 0.743 124 E HN 0.212 nan 8.360 nan 0.000 0.453 125 T N 0.748 115.304 114.554 0.004 0.000 2.737 125 T HA -0.136 4.214 4.350 0.001 0.000 0.265 125 T C 1.677 176.349 174.700 -0.048 0.000 1.038 125 T CA 1.147 63.236 62.100 -0.018 0.000 1.144 125 T CB -0.122 68.775 68.868 0.047 0.000 0.866 125 T HN 0.075 nan 8.240 nan 0.000 0.434 126 K N 0.863 121.259 120.400 -0.007 0.000 2.063 126 K HA -0.152 4.168 4.320 0.001 0.000 0.208 126 K C 2.633 179.217 176.600 -0.027 0.000 1.048 126 K CA 1.346 57.629 56.287 -0.006 0.000 0.928 126 K CB -0.166 32.344 32.500 0.017 0.000 0.713 126 K HN 0.351 nan 8.250 nan 0.000 0.442 127 Q N -0.134 119.652 119.800 -0.023 0.000 2.061 127 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 127 Q C 2.094 178.068 176.000 -0.042 0.000 0.984 127 Q CA 1.766 57.554 55.803 -0.025 0.000 0.846 127 Q CB -0.116 28.611 28.738 -0.017 0.000 0.902 127 Q HN 0.389 nan 8.270 nan 0.000 0.421 128 A N 0.524 123.308 122.820 -0.060 0.000 1.873 128 A HA -0.160 4.160 4.320 0.001 0.000 0.215 128 A C 1.913 179.431 177.584 -0.111 0.000 1.186 128 A CA 1.091 53.080 52.037 -0.080 0.000 0.616 128 A CB -0.505 18.441 19.000 -0.090 0.000 0.823 128 A HN 0.347 nan 8.150 nan 0.000 0.442 129 I N -0.074 120.402 120.570 -0.157 0.000 2.286 129 I HA -0.178 3.992 4.170 0.001 0.000 0.248 129 I C 2.322 178.384 176.117 -0.092 0.000 1.115 129 I CA 1.317 62.506 61.300 -0.185 0.000 1.392 129 I CB -1.179 36.675 38.000 -0.242 0.000 1.065 129 I HN 0.361 nan 8.210 nan 0.000 0.418 130 R N 0.511 120.975 120.500 -0.060 0.000 2.280 130 R HA -0.082 4.258 4.340 0.001 0.000 0.207 130 R C 1.382 177.661 176.300 -0.035 0.000 1.043 130 R CA 0.742 56.821 56.100 -0.036 0.000 1.006 130 R CB -0.350 29.937 30.300 -0.022 0.000 0.885 130 R HN 0.527 nan 8.270 nan 0.000 0.467 131 N N 0.087 118.762 118.700 -0.041 0.000 2.325 131 N HA 0.124 4.864 4.740 0.001 0.000 0.182 131 N C -0.079 175.411 175.510 -0.032 0.000 1.088 131 N CA -0.194 52.836 53.050 -0.033 0.000 0.879 131 N CB 0.462 38.930 38.487 -0.032 0.000 0.983 131 N HN 0.015 nan 8.380 nan 0.000 0.471 132 I N 1.166 121.712 120.570 -0.040 0.000 2.587 132 I HA -0.085 4.086 4.170 0.001 0.000 0.284 132 I C 0.479 176.584 176.117 -0.020 0.000 1.134 132 I CA 0.555 61.836 61.300 -0.031 0.000 1.410 132 I CB 0.569 38.546 38.000 -0.038 0.000 1.392 132 I HN 0.065 nan 8.210 nan 0.000 0.545 133 D N 4.852 125.244 120.400 -0.013 0.000 2.469 133 D HA 0.092 4.733 4.640 0.001 0.000 0.215 133 D C 0.315 176.614 176.300 -0.003 0.000 1.154 133 D CA 0.260 54.255 54.000 -0.009 0.000 0.832 133 D CB 0.544 41.338 40.800 -0.010 0.000 1.008 133 D HN 0.515 nan 8.370 nan 0.000 0.506 134 Q N 0.363 120.163 119.800 0.001 0.000 2.226 134 Q HA 0.211 4.551 4.340 0.001 0.000 0.256 134 Q C -0.686 175.323 176.000 0.015 0.000 0.962 134 Q CA -0.720 55.088 55.803 0.008 0.000 0.887 134 Q CB 1.599 30.343 28.738 0.010 0.000 1.282 134 Q HN 0.072 nan 8.270 nan 0.000 0.449 135 D N 1.711 122.123 120.400 0.019 0.000 2.358 135 D HA 0.121 4.761 4.640 0.001 0.000 0.258 135 D C -0.921 175.399 176.300 0.035 0.000 1.223 135 D CA 0.386 54.403 54.000 0.027 0.000 0.886 135 D CB 0.890 41.707 40.800 0.028 0.000 1.120 135 D HN 0.076 nan 8.370 nan 0.000 0.482 136 V N 3.690 123.630 119.914 0.043 0.000 2.588 136 V HA 0.393 4.513 4.120 0.001 0.000 0.304 136 V C 0.179 176.309 176.094 0.059 0.000 1.042 136 V CA -0.846 61.485 62.300 0.052 0.000 0.877 136 V CB 2.514 34.374 31.823 0.062 0.000 0.996 136 V HN 0.379 nan 8.190 nan 0.000 0.425 137 R N 4.414 124.942 120.500 0.047 0.000 2.439 137 R HA 0.669 5.009 4.340 0.001 0.000 0.310 137 R C -1.492 174.807 176.300 -0.001 0.000 0.955 137 R CA -0.561 55.559 56.100 0.032 0.000 0.853 137 R CB 1.301 31.617 30.300 0.026 0.000 1.171 137 R HN 0.727 nan 8.270 nan 0.000 0.449 138 I N 6.575 127.144 120.570 -0.002 0.000 2.330 138 I HA 0.255 4.425 4.170 0.001 0.000 0.289 138 I C -0.425 175.587 176.117 -0.175 0.000 1.001 138 I CA -0.682 60.594 61.300 -0.040 0.000 1.193 138 I CB 1.472 39.513 38.000 0.068 0.000 1.345 138 I HN 0.432 nan 8.210 nan 0.000 0.461 139 L N 7.211 128.246 121.223 -0.314 0.000 2.275 139 L HA 0.486 4.827 4.340 0.001 0.000 0.288 139 L C -0.484 176.053 176.870 -0.555 0.000 1.046 139 L CA -0.777 53.719 54.840 -0.573 0.000 0.805 139 L CB 1.610 43.182 42.059 -0.813 0.000 1.193 139 L HN 0.293 nan 8.230 nan 0.000 0.426 140 V N 3.938 123.506 119.914 -0.578 0.000 2.284 140 V HA 0.303 4.423 4.120 0.001 0.000 0.274 140 V C -0.249 175.573 176.094 -0.453 0.000 1.023 140 V CA -0.440 61.615 62.300 -0.408 0.000 0.808 140 V CB 0.670 32.317 31.823 -0.292 0.000 1.035 140 V HN 0.385 nan 8.190 nan 0.000 0.445 141 F N 4.643 124.414 119.950 -0.298 0.000 2.467 141 F HA 0.563 5.091 4.527 0.001 0.000 0.362 141 F C 0.515 176.238 175.800 -0.129 0.000 1.090 141 F CA -0.061 57.802 58.000 -0.229 0.000 1.202 141 F CB 1.375 40.232 39.000 -0.238 0.000 1.113 141 F HN 0.415 nan 8.300 nan 0.000 0.541 142 V N -0.301 119.660 119.914 0.079 0.000 3.167 142 V HA 0.928 5.048 4.120 0.001 0.000 0.310 142 V C -0.593 175.553 176.094 0.086 0.000 1.207 142 V CA -0.858 61.483 62.300 0.067 0.000 1.059 142 V CB 1.898 33.745 31.823 0.039 0.000 1.079 142 V HN 0.710 nan 8.190 nan 0.000 0.446 143 T N -1.917 112.677 114.554 0.067 0.000 2.906 143 T HA 0.644 4.994 4.350 0.001 0.000 0.295 143 T C -2.307 172.414 174.700 0.035 0.000 1.075 143 T CA -1.641 60.491 62.100 0.053 0.000 1.005 143 T CB 1.563 70.459 68.868 0.045 0.000 1.136 143 T HN 0.501 nan 8.240 nan 0.000 0.498 144 P HA -0.016 nan 4.420 nan 0.000 0.216 144 P C 0.424 177.716 177.300 -0.012 0.000 1.153 144 P CA 1.033 64.120 63.100 -0.021 0.000 0.858 144 P CB -0.125 31.535 31.700 -0.067 0.000 0.789 145 T N 0.185 114.739 114.554 -0.000 0.000 2.910 145 T HA 0.393 4.743 4.350 0.001 0.000 0.323 145 T C -0.506 174.215 174.700 0.035 0.000 1.091 145 T CA -0.182 61.926 62.100 0.013 0.000 0.960 145 T CB -0.454 68.416 68.868 0.004 0.000 1.024 145 T HN 0.034 nan 8.240 nan 0.000 0.509 146 C N 7.582 126.913 119.300 0.052 0.000 3.199 146 C HA 0.327 4.787 4.460 0.001 0.000 0.376 146 C C -1.751 173.253 174.990 0.023 0.000 1.023 146 C CA -1.418 57.630 59.018 0.050 0.000 1.304 146 C CB 0.691 28.470 27.740 0.066 0.000 1.676 146 C HN 0.536 nan 8.230 nan 0.000 0.553 147 P HA -0.148 nan 4.420 nan 0.000 0.217 147 P C 0.667 177.731 177.300 -0.393 0.000 1.151 147 P CA 1.837 64.755 63.100 -0.304 0.000 0.849 147 P CB 0.037 31.414 31.700 -0.539 0.000 0.787 148 Y N -2.015 118.313 120.300 0.046 0.000 2.457 148 Y HA 0.113 4.663 4.550 0.000 0.000 0.263 148 Y C 2.591 178.524 175.900 0.055 0.000 1.164 148 Y CA -0.444 57.685 58.100 0.048 0.000 1.274 148 Y CB -1.230 37.264 38.460 0.057 0.000 1.097 148 Y HN -0.009 nan 8.280 nan 0.000 0.523 149 C N 1.037 120.427 119.300 0.149 0.000 2.413 149 C HA -0.148 4.312 4.460 0.001 0.000 0.276 149 C C 0.140 175.176 174.990 0.076 0.000 1.248 149 C CA 1.120 60.201 59.018 0.105 0.000 1.742 149 C CB -1.354 26.434 27.740 0.080 0.000 2.017 149 C HN 0.387 nan 8.230 nan 0.000 0.481 150 P HA -0.106 nan 4.420 nan 0.000 0.216 150 P C 1.553 178.879 177.300 0.042 0.000 1.150 150 P CA 1.325 64.471 63.100 0.077 0.000 0.837 150 P CB -0.250 31.513 31.700 0.105 0.000 0.786 151 L N -1.045 120.221 121.223 0.072 0.000 2.012 151 L HA -0.210 4.130 4.340 0.001 0.000 0.210 151 L C 2.473 179.334 176.870 -0.015 0.000 1.073 151 L CA 1.864 56.736 54.840 0.053 0.000 0.748 151 L CB -1.283 40.854 42.059 0.130 0.000 0.891 151 L HN -0.018 nan 8.230 nan 0.000 0.431 152 A N -0.573 122.264 122.820 0.029 0.000 1.930 152 A HA -0.110 4.210 4.320 0.001 0.000 0.217 152 A C 2.333 179.810 177.584 -0.177 0.000 1.175 152 A CA 1.448 53.495 52.037 0.018 0.000 0.627 152 A CB -0.677 18.397 19.000 0.122 0.000 0.815 152 A HN 0.191 nan 8.150 nan 0.000 0.443 153 V N 0.138 119.932 119.914 -0.199 0.000 2.307 153 V HA -0.203 3.917 4.120 0.001 0.000 0.245 153 V C 2.712 178.498 176.094 -0.513 0.000 1.045 153 V CA 1.884 63.938 62.300 -0.410 0.000 1.024 153 V CB -0.720 30.916 31.823 -0.312 0.000 0.651 153 V HN 0.452 nan 8.190 nan 0.000 0.449 154 R N -0.846 119.501 120.500 -0.255 0.000 2.096 154 R HA -0.092 4.248 4.340 0.001 0.000 0.235 154 R C 2.158 178.284 176.300 -0.290 0.000 1.127 154 R CA 1.575 57.577 56.100 -0.163 0.000 0.968 154 R CB -0.650 29.621 30.300 -0.048 0.000 0.861 154 R HN 0.449 nan 8.270 nan 0.000 0.440 155 M N -0.010 119.315 119.600 -0.458 0.000 2.086 155 M HA -0.119 4.362 4.480 0.001 0.000 0.261 155 M C 2.225 177.858 176.300 -1.111 0.000 1.067 155 M CA 1.894 56.696 55.300 -0.829 0.000 1.116 155 M CB -0.188 31.733 32.600 -1.131 0.000 1.348 155 M HN 0.174 nan 8.290 nan 0.000 0.407 156 A N -1.010 121.305 122.820 -0.842 0.000 1.933 156 A HA -0.223 4.097 4.320 0.001 0.000 0.218 156 A C 1.763 179.223 177.584 -0.206 0.000 1.175 156 A CA 1.881 53.597 52.037 -0.536 0.000 0.628 156 A CB -1.314 17.483 19.000 -0.337 0.000 0.814 156 A HN 0.699 nan 8.150 nan 0.000 0.444 157 H N -0.836 118.105 119.070 -0.216 0.000 2.395 157 H HA -0.006 4.550 4.556 0.000 0.000 0.299 157 H C 2.052 177.368 175.328 -0.021 0.000 1.070 157 H CA 1.153 57.151 56.048 -0.084 0.000 1.356 157 H CB 0.090 29.808 29.762 -0.073 0.000 1.401 157 H HN 0.433 nan 8.280 nan 0.000 0.524 158 K N 0.268 120.689 120.400 0.036 0.000 2.097 158 K HA -0.105 4.215 4.320 0.001 0.000 0.205 158 K C 1.593 178.334 176.600 0.236 0.000 1.050 158 K CA 0.843 57.182 56.287 0.087 0.000 0.938 158 K CB 0.039 32.545 32.500 0.010 0.000 0.718 158 K HN 0.151 nan 8.250 nan 0.000 0.442 159 F N 1.151 121.101 119.950 -0.001 0.000 2.134 159 F HA -0.108 4.419 4.527 0.000 0.000 0.299 159 F C 2.531 178.355 175.800 0.040 0.000 1.097 159 F CA 0.763 58.767 58.000 0.006 0.000 1.264 159 F CB -1.229 37.763 39.000 -0.013 0.000 1.001 159 F HN 0.012 nan 8.300 nan 0.000 0.479 160 A N 0.396 123.378 122.820 0.270 0.000 1.902 160 A HA -0.145 4.176 4.320 0.001 0.000 0.217 160 A C 2.361 180.044 177.584 0.165 0.000 1.181 160 A CA 1.508 53.658 52.037 0.187 0.000 0.623 160 A CB -1.063 18.046 19.000 0.182 0.000 0.818 160 A HN 0.334 nan 8.150 nan 0.000 0.443 161 I N -0.429 120.270 120.570 0.215 0.000 2.179 161 I HA -0.223 3.948 4.170 0.001 0.000 0.242 161 I C 2.504 178.728 176.117 0.178 0.000 1.088 161 I CA 1.307 62.777 61.300 0.284 0.000 1.357 161 I CB -0.351 37.811 38.000 0.271 0.000 1.051 161 I HN 0.284 nan 8.210 nan 0.000 0.409 162 E N 0.578 120.866 120.200 0.146 0.000 2.077 162 E HA -0.229 4.121 4.350 0.001 0.000 0.193 162 E C 1.841 178.463 176.600 0.036 0.000 0.989 162 E CA 0.987 57.442 56.400 0.091 0.000 0.800 162 E CB -0.653 29.100 29.700 0.090 0.000 0.746 162 E HN 0.500 nan 8.360 nan 0.000 0.452 163 N N 0.337 119.056 118.700 0.031 0.000 2.223 163 N HA -0.107 4.633 4.740 0.001 0.000 0.185 163 N C 1.491 176.968 175.510 -0.055 0.000 1.016 163 N CA 1.382 54.427 53.050 -0.008 0.000 0.863 163 N CB 0.186 38.678 38.487 0.008 0.000 0.983 163 N HN 0.068 nan 8.380 nan 0.000 0.429 164 T N 0.856 115.350 114.554 -0.099 0.000 2.812 164 T HA -0.068 4.282 4.350 0.001 0.000 0.264 164 T C 1.870 176.423 174.700 -0.245 0.000 1.042 164 T CA 0.772 62.713 62.100 -0.265 0.000 1.140 164 T CB -0.029 68.486 68.868 -0.588 0.000 0.870 164 T HN 0.263 nan 8.240 nan 0.000 0.445 165 K N 1.076 121.396 120.400 -0.133 0.000 2.063 165 K HA -0.068 4.253 4.320 0.001 0.000 0.208 165 K C 2.380 178.956 176.600 -0.041 0.000 1.048 165 K CA 1.304 57.565 56.287 -0.044 0.000 0.928 165 K CB -0.302 32.226 32.500 0.046 0.000 0.713 165 K HN 0.292 nan 8.250 nan 0.000 0.442 166 A N -0.108 122.690 122.820 -0.037 0.000 2.178 166 A HA -0.000 4.320 4.320 0.001 0.000 0.218 166 A C 1.445 179.005 177.584 -0.040 0.000 1.157 166 A CA 1.559 53.578 52.037 -0.030 0.000 0.689 166 A CB -0.536 18.449 19.000 -0.026 0.000 0.787 166 A HN 0.614 nan 8.150 nan 0.000 0.465 167 G N -1.834 106.927 108.800 -0.064 0.000 2.176 167 G HA2 -0.257 3.704 3.960 0.001 0.000 0.232 167 G HA3 -0.257 3.704 3.960 0.001 0.000 0.232 167 G C 0.885 175.749 174.900 -0.060 0.000 0.986 167 G CA 0.887 45.950 45.100 -0.063 0.000 0.643 167 G HN 0.512 nan 8.290 nan 0.000 0.522 168 K N -0.242 120.123 120.400 -0.059 0.000 2.108 168 K HA 0.472 4.792 4.320 0.001 0.000 0.204 168 K C 1.876 178.444 176.600 -0.054 0.000 1.036 168 K CA 1.044 57.303 56.287 -0.046 0.000 0.965 168 K CB -0.230 32.250 32.500 -0.033 0.000 0.804 168 K HN 1.344 nan 8.250 nan 0.000 0.454 169 G N 1.783 110.542 108.800 -0.070 0.000 2.295 169 G HA2 -0.285 3.675 3.960 0.001 0.000 0.287 169 G HA3 -0.285 3.675 3.960 0.001 0.000 0.287 169 G C 0.281 175.167 174.900 -0.025 0.000 1.055 169 G CA 0.704 45.761 45.100 -0.072 0.000 0.922 169 G HN 0.220 nan 8.290 nan 0.000 0.503 170 K N -0.855 119.540 120.400 -0.008 0.000 2.358 170 K HA 0.288 4.608 4.320 0.001 0.000 0.197 170 K C 0.984 177.604 176.600 0.033 0.000 1.025 170 K CA 0.071 56.364 56.287 0.011 0.000 1.104 170 K CB 1.009 33.513 32.500 0.006 0.000 0.855 170 K HN 0.532 nan 8.250 nan 0.000 0.531 171 I N 2.388 122.985 120.570 0.046 0.000 2.336 171 I HA 0.240 4.410 4.170 0.001 0.000 0.292 171 I C -0.350 175.825 176.117 0.097 0.000 0.991 171 I CA -0.743 60.605 61.300 0.079 0.000 1.227 171 I CB 1.246 39.310 38.000 0.107 0.000 1.366 171 I HN -0.201 nan 8.210 nan 0.000 0.466 172 L N 5.929 127.213 121.223 0.101 0.000 2.305 172 L HA 0.550 4.890 4.340 0.001 0.000 0.284 172 L C 0.409 177.351 176.870 0.120 0.000 1.013 172 L CA -0.538 54.372 54.840 0.116 0.000 0.819 172 L CB 1.622 43.748 42.059 0.111 0.000 1.227 172 L HN 0.670 nan 8.230 nan 0.000 0.417 173 G N 1.771 110.667 108.800 0.161 0.000 2.415 173 G HA2 0.489 4.449 3.960 0.001 0.000 0.317 173 G HA3 0.489 4.449 3.960 0.001 0.000 0.317 173 G C -0.998 174.016 174.900 0.190 0.000 1.152 173 G CA -0.340 44.859 45.100 0.165 0.000 0.956 173 G HN 0.487 nan 8.290 nan 0.000 0.458 174 D N 2.705 123.123 120.400 0.030 0.000 2.414 174 D HA 0.178 4.818 4.640 0.001 0.000 0.232 174 D C 0.412 176.613 176.300 -0.165 0.000 1.070 174 D CA -0.409 53.620 54.000 0.048 0.000 0.839 174 D CB 1.769 42.565 40.800 -0.006 0.000 1.079 174 D HN 0.294 nan 8.370 nan 0.000 0.521 175 M N 2.995 122.511 119.600 -0.140 0.000 2.200 175 M HA 0.249 4.729 4.480 0.001 0.000 0.355 175 M C -1.540 174.687 176.300 -0.122 0.000 1.283 175 M CA -0.205 54.939 55.300 -0.259 0.000 1.124 175 M CB 0.788 33.150 32.600 -0.396 0.000 1.625 175 M HN 0.015 nan 8.290 nan 0.000 0.463 176 V N 5.752 125.481 119.914 -0.309 0.000 2.407 176 V HA 0.255 4.375 4.120 0.001 0.000 0.291 176 V C 0.029 176.099 176.094 -0.039 0.000 1.018 176 V CA -0.818 61.297 62.300 -0.308 0.000 0.842 176 V CB 1.508 32.692 31.823 -1.065 0.000 0.996 176 V HN 0.764 nan 8.190 nan 0.000 0.426 177 E N 3.607 123.924 120.200 0.194 0.000 1.932 177 E HA 0.292 4.643 4.350 0.001 0.000 0.275 177 E C 1.179 177.964 176.600 0.308 0.000 1.159 177 E CA 0.245 56.780 56.400 0.224 0.000 0.905 177 E CB 1.452 31.288 29.700 0.227 0.000 1.059 177 E HN 0.798 nan 8.360 nan 0.000 0.400 178 A N 5.964 128.942 122.820 0.263 0.000 1.927 178 A HA -0.231 4.089 4.320 0.001 0.000 0.220 178 A C 1.843 179.566 177.584 0.232 0.000 1.185 178 A CA 1.073 53.286 52.037 0.293 0.000 0.639 178 A CB -0.284 18.843 19.000 0.212 0.000 0.820 178 A HN 0.677 nan 8.150 nan 0.000 0.451 179 I N -0.025 120.638 120.570 0.155 0.000 2.264 179 I HA -0.218 3.952 4.170 0.001 0.000 0.248 179 I C 2.142 178.334 176.117 0.125 0.000 1.111 179 I CA 1.697 63.063 61.300 0.110 0.000 1.382 179 I CB -1.496 36.535 38.000 0.052 0.000 1.060 179 I HN 0.488 nan 8.210 nan 0.000 0.418 180 E N -1.269 119.020 120.200 0.148 0.000 2.385 180 E HA -0.083 4.267 4.350 0.001 0.000 0.194 180 E C -0.038 176.476 176.600 -0.144 0.000 1.013 180 E CA 0.389 56.815 56.400 0.043 0.000 0.866 180 E CB 0.198 29.933 29.700 0.058 0.000 0.832 180 E HN 0.436 nan 8.360 nan 0.000 0.500 181 Y N 0.130 120.575 120.300 0.242 0.000 2.495 181 Y HA 0.181 4.731 4.550 0.000 0.000 0.362 181 Y C -1.819 174.251 175.900 0.283 0.000 0.956 181 Y CA -2.041 56.246 58.100 0.312 0.000 1.127 181 Y CB 0.975 39.746 38.460 0.519 0.000 1.173 181 Y HN 0.047 nan 8.280 nan 0.000 0.639 182 P HA -0.160 nan 4.420 nan 0.000 0.217 182 P C 0.726 178.135 177.300 0.181 0.000 1.150 182 P CA 1.522 64.729 63.100 0.177 0.000 0.832 182 P CB 0.644 32.398 31.700 0.090 0.000 0.787 183 E N -1.105 119.212 120.200 0.195 0.000 2.077 183 E HA -0.169 4.181 4.350 0.001 0.000 0.193 183 E C 1.853 178.612 176.600 0.265 0.000 0.989 183 E CA 1.018 57.518 56.400 0.166 0.000 0.800 183 E CB -0.806 28.968 29.700 0.124 0.000 0.746 183 E HN 0.244 nan 8.360 nan 0.000 0.452 184 W N 1.107 122.510 121.300 0.172 0.000 2.379 184 W HA 0.033 4.693 4.660 0.000 0.000 0.307 184 W C 2.347 178.957 176.519 0.151 0.000 1.200 184 W CA 1.383 58.866 57.345 0.229 0.000 1.297 184 W CB -0.809 28.860 29.460 0.348 0.000 1.140 184 W HN 0.103 nan 8.180 nan 0.000 0.507 185 A N 0.016 122.988 122.820 0.252 0.000 1.902 185 A HA -0.207 4.113 4.320 0.001 0.000 0.217 185 A C 1.757 179.239 177.584 -0.170 0.000 1.181 185 A CA 2.105 54.014 52.037 -0.213 0.000 0.623 185 A CB -0.882 18.098 19.000 -0.033 0.000 0.818 185 A HN 0.187 nan 8.150 nan 0.000 0.443 186 D N -0.794 119.591 120.400 -0.025 0.000 2.144 186 D HA -0.159 4.481 4.640 0.001 0.000 0.199 186 D C 2.007 178.252 176.300 -0.092 0.000 0.984 186 D CA 1.332 55.305 54.000 -0.045 0.000 0.834 186 D CB -0.404 40.395 40.800 -0.002 0.000 0.955 186 D HN 0.644 nan 8.370 nan 0.000 0.465 187 Q N -0.879 118.865 119.800 -0.094 0.000 2.135 187 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 187 Q C 0.657 176.363 176.000 -0.490 0.000 0.981 187 Q CA 1.184 56.833 55.803 -0.257 0.000 0.856 187 Q CB 0.030 28.631 28.738 -0.228 0.000 0.902 187 Q HN 0.396 nan 8.270 nan 0.000 0.425 188 Y N 0.141 120.326 120.300 -0.192 0.000 2.658 188 Y HA 0.209 4.760 4.550 0.001 0.000 0.276 188 Y C -0.226 175.524 175.900 -0.251 0.000 1.167 188 Y CA -0.552 57.398 58.100 -0.251 0.000 1.230 188 Y CB 0.330 38.536 38.460 -0.423 0.000 1.144 188 Y HN 0.058 nan 8.280 nan 0.000 0.529 189 N N 0.232 118.864 118.700 -0.113 0.000 2.705 189 N HA -0.166 4.575 4.740 0.001 0.000 0.255 189 N C -0.848 174.594 175.510 -0.113 0.000 1.008 189 N CA 0.546 53.541 53.050 -0.091 0.000 0.742 189 N CB -1.153 37.300 38.487 -0.056 0.000 0.906 189 N HN 0.046 nan 8.380 nan 0.000 0.541 190 V N 1.320 121.126 119.914 -0.180 0.000 2.455 190 V HA 0.189 4.309 4.120 0.001 0.000 0.273 190 V C 1.277 177.314 176.094 -0.095 0.000 1.045 190 V CA 0.283 62.467 62.300 -0.194 0.000 0.976 190 V CB 1.456 33.072 31.823 -0.345 0.000 0.993 190 V HN 0.287 nan 8.190 nan 0.000 0.475 191 M N 3.075 122.640 119.600 -0.059 0.000 2.701 191 M HA 0.393 4.874 4.480 0.001 0.000 0.189 191 M C 0.946 177.242 176.300 -0.006 0.000 2.002 191 M CA 0.279 55.565 55.300 -0.024 0.000 1.262 191 M CB -0.259 32.332 32.600 -0.016 0.000 1.322 191 M HN 0.546 nan 8.290 nan 0.000 0.606 192 A N 2.185 125.006 122.820 0.000 0.000 2.425 192 A HA 0.509 4.830 4.320 0.001 0.000 0.249 192 A C -0.032 177.563 177.584 0.018 0.000 1.084 192 A CA -0.338 51.711 52.037 0.020 0.000 0.781 192 A CB -0.045 18.973 19.000 0.030 0.000 1.019 192 A HN 0.396 nan 8.150 nan 0.000 0.490 193 V N -0.106 119.832 119.914 0.041 0.000 3.001 193 V HA 0.824 4.944 4.120 0.001 0.000 0.314 193 V C -2.714 173.424 176.094 0.074 0.000 1.099 193 V CA -2.353 59.974 62.300 0.044 0.000 0.989 193 V CB 1.686 33.542 31.823 0.054 0.000 1.040 193 V HN 0.792 nan 8.190 nan 0.000 0.434 194 P HA 0.371 nan 4.420 nan 0.000 0.279 194 P C -1.299 175.970 177.300 -0.052 0.000 1.239 194 P CA -0.266 62.845 63.100 0.017 0.000 0.789 194 P CB 1.272 32.982 31.700 0.017 0.000 0.933 195 K N 2.706 123.065 120.400 -0.068 0.000 2.307 195 K HA 0.513 4.834 4.320 0.001 0.000 0.263 195 K C -1.066 175.385 176.600 -0.248 0.000 0.973 195 K CA -0.589 55.604 56.287 -0.157 0.000 0.846 195 K CB 0.320 32.753 32.500 -0.111 0.000 1.100 195 K HN 0.230 nan 8.250 nan 0.000 0.438 196 I N 4.302 124.519 120.570 -0.587 0.000 2.404 196 I HA 0.317 4.487 4.170 0.001 0.000 0.293 196 I C -1.000 174.756 176.117 -0.603 0.000 0.992 196 I CA -0.715 60.160 61.300 -0.708 0.000 1.149 196 I CB 2.060 39.312 38.000 -1.247 0.000 1.315 196 I HN 0.298 nan 8.210 nan 0.000 0.446 197 V N 7.248 126.914 119.914 -0.412 0.000 2.444 197 V HA 0.474 4.594 4.120 0.001 0.000 0.294 197 V C -0.164 175.792 176.094 -0.231 0.000 1.022 197 V CA -0.512 61.584 62.300 -0.338 0.000 0.850 197 V CB 1.619 33.122 31.823 -0.534 0.000 0.992 197 V HN 0.459 nan 8.190 nan 0.000 0.426 198 I N 4.895 125.397 120.570 -0.113 0.000 2.339 198 I HA 0.452 4.622 4.170 0.001 0.000 0.290 198 I C -0.025 176.089 176.117 -0.006 0.000 0.994 198 I CA -0.241 61.043 61.300 -0.027 0.000 1.191 198 I CB 1.484 39.513 38.000 0.048 0.000 1.343 198 I HN 0.586 nan 8.210 nan 0.000 0.458 199 Q N 5.207 125.008 119.800 0.002 0.000 2.309 199 Q HA 0.682 5.022 4.340 0.001 0.000 0.264 199 Q C -1.282 174.741 176.000 0.038 0.000 1.008 199 Q CA -0.870 54.950 55.803 0.029 0.000 0.853 199 Q CB 3.377 32.138 28.738 0.038 0.000 1.314 199 Q HN 0.386 nan 8.270 nan 0.000 0.448 200 V N 3.141 123.079 119.914 0.040 0.000 2.443 200 V HA 0.258 4.379 4.120 0.001 0.000 0.293 200 V C -0.062 176.054 176.094 0.036 0.000 1.021 200 V CA -0.779 61.543 62.300 0.037 0.000 0.848 200 V CB 1.450 33.292 31.823 0.032 0.000 0.998 200 V HN 0.910 nan 8.190 nan 0.000 0.424 201 N N 3.856 122.577 118.700 0.035 0.000 2.780 201 N HA -0.209 4.531 4.740 0.001 0.000 0.248 201 N C 1.173 176.708 175.510 0.040 0.000 1.102 201 N CA 1.260 54.330 53.050 0.034 0.000 0.697 201 N CB -0.864 37.640 38.487 0.028 0.000 1.028 201 N HN 1.550 nan 8.380 nan 0.000 0.554 202 G N 0.003 108.832 108.800 0.049 0.000 2.212 202 G HA2 -0.347 3.613 3.960 0.001 0.000 0.266 202 G HA3 -0.347 3.613 3.960 0.001 0.000 0.266 202 G C -0.157 174.786 174.900 0.070 0.000 0.978 202 G CA 1.111 46.247 45.100 0.060 0.000 0.632 202 G HN 0.832 nan 8.290 nan 0.000 0.537 203 E N 0.914 121.152 120.200 0.062 0.000 2.195 203 E HA 0.544 4.894 4.350 0.001 0.000 0.271 203 E C -1.046 175.598 176.600 0.073 0.000 0.923 203 E CA -1.034 55.407 56.400 0.068 0.000 0.790 203 E CB 1.290 31.021 29.700 0.052 0.000 1.155 203 E HN 0.076 nan 8.360 nan 0.000 0.402 204 D N 2.455 122.912 120.400 0.096 0.000 2.455 204 D HA 0.056 4.696 4.640 0.001 0.000 0.241 204 D C 0.495 176.834 176.300 0.065 0.000 1.138 204 D CA 0.043 54.101 54.000 0.097 0.000 0.877 204 D CB 1.012 41.904 40.800 0.154 0.000 1.187 204 D HN 0.440 nan 8.370 nan 0.000 0.451 205 R N 0.709 121.240 120.500 0.051 0.000 2.428 205 R HA 0.218 4.558 4.340 0.001 0.000 0.193 205 R C -0.267 176.058 176.300 0.042 0.000 0.852 205 R CA 0.264 56.389 56.100 0.042 0.000 1.055 205 R CB 0.790 31.111 30.300 0.037 0.000 1.343 205 R HN 0.239 nan 8.270 nan 0.000 0.655 206 V N 2.148 122.089 119.914 0.045 0.000 2.851 206 V HA 0.351 4.472 4.120 0.001 0.000 0.307 206 V C -1.432 174.698 176.094 0.060 0.000 1.129 206 V CA -0.836 61.504 62.300 0.066 0.000 0.932 206 V CB 2.717 34.590 31.823 0.083 0.000 1.024 206 V HN 0.072 nan 8.190 nan 0.000 0.426 207 E N 4.087 124.334 120.200 0.078 0.000 2.256 207 E HA 0.826 5.176 4.350 0.001 0.000 0.268 207 E C -1.159 175.494 176.600 0.088 0.000 0.877 207 E CA -0.428 55.966 56.400 -0.009 0.000 0.757 207 E CB 2.439 32.135 29.700 -0.006 0.000 1.183 207 E HN 0.584 nan 8.360 nan 0.000 0.418 208 F N -1.242 118.600 119.950 -0.180 0.000 2.713 208 F HA 0.683 5.211 4.527 0.001 0.000 0.311 208 F C -0.970 174.722 175.800 -0.181 0.000 1.141 208 F CA -1.132 56.752 58.000 -0.194 0.000 0.939 208 F CB 1.398 40.198 39.000 -0.334 0.000 1.325 208 F HN 0.181 nan 8.300 nan 0.000 0.453 209 E N 0.543 120.788 120.200 0.074 0.000 2.212 209 E HA 0.679 5.029 4.350 0.001 0.000 0.268 209 E C -0.444 176.285 176.600 0.216 0.000 0.902 209 E CA -0.920 55.497 56.400 0.028 0.000 0.779 209 E CB 2.061 31.789 29.700 0.047 0.000 1.172 209 E HN 1.258 nan 8.360 nan 0.000 0.409 210 G N 0.758 109.655 108.800 0.162 0.000 2.617 210 G HA2 0.187 4.147 3.960 0.001 0.000 0.686 210 G HA3 0.187 4.147 3.960 0.001 0.000 0.686 210 G C -0.874 174.246 174.900 0.367 0.000 1.214 210 G CA -0.616 44.658 45.100 0.289 0.000 0.796 210 G HN 0.647 nan 8.290 nan 0.000 0.654 211 A N 1.500 124.503 122.820 0.305 0.000 2.343 211 A HA 0.674 4.995 4.320 0.001 0.000 0.305 211 A C -0.266 177.575 177.584 0.429 0.000 1.308 211 A CA -0.213 52.023 52.037 0.332 0.000 0.949 211 A CB -0.012 19.122 19.000 0.223 0.000 1.148 211 A HN 0.991 nan 8.150 nan 0.000 0.545 212 Y N 2.618 123.058 120.300 0.233 0.000 2.320 212 Y HA 0.435 4.986 4.550 0.001 0.000 0.324 212 Y C -1.835 174.179 175.900 0.190 0.000 1.190 212 Y CA -2.551 55.642 58.100 0.155 0.000 1.215 212 Y CB 0.330 38.839 38.460 0.081 0.000 1.221 212 Y HN 0.500 nan 8.280 nan 0.000 0.486 213 P HA 0.007 nan 4.420 nan 0.000 0.271 213 P C 0.865 178.303 177.300 0.230 0.000 1.233 213 P CA -0.088 63.108 63.100 0.160 0.000 0.789 213 P CB 0.736 32.480 31.700 0.073 0.000 0.951 214 E N 1.013 121.312 120.200 0.165 0.000 2.065 214 E HA -0.304 4.047 4.350 0.001 0.000 0.201 214 E C 1.490 178.232 176.600 0.237 0.000 1.016 214 E CA 1.601 58.113 56.400 0.187 0.000 0.818 214 E CB -0.067 29.708 29.700 0.125 0.000 0.749 214 E HN 0.246 nan 8.360 nan 0.000 0.453 215 K N -0.086 120.411 120.400 0.161 0.000 2.032 215 K HA -0.161 4.160 4.320 0.001 0.000 0.209 215 K C 2.234 178.925 176.600 0.151 0.000 1.048 215 K CA 1.746 58.111 56.287 0.130 0.000 0.927 215 K CB -0.346 32.200 32.500 0.076 0.000 0.712 215 K HN 0.388 nan 8.250 nan 0.000 0.441 216 M N -0.605 119.094 119.600 0.164 0.000 2.175 216 M HA -0.106 4.374 4.480 0.001 0.000 0.264 216 M C 2.206 178.627 176.300 0.201 0.000 1.063 216 M CA 1.253 56.650 55.300 0.161 0.000 1.119 216 M CB -0.518 32.177 32.600 0.158 0.000 1.377 216 M HN -0.049 nan 8.290 nan 0.000 0.415 217 F N 1.746 121.791 119.950 0.157 0.000 2.102 217 F HA -0.189 4.338 4.527 0.001 0.000 0.298 217 F C 2.139 178.056 175.800 0.195 0.000 1.105 217 F CA 1.313 59.407 58.000 0.156 0.000 1.239 217 F CB -0.477 38.656 39.000 0.222 0.000 0.991 217 F HN -0.017 nan 8.300 nan 0.000 0.474 218 L N 0.656 122.197 121.223 0.530 0.000 2.012 218 L HA -0.207 4.134 4.340 0.001 0.000 0.210 218 L C 2.153 179.106 176.870 0.138 0.000 1.073 218 L CA 2.009 57.025 54.840 0.294 0.000 0.748 218 L CB -1.027 41.113 42.059 0.135 0.000 0.891 218 L HN 0.199 nan 8.230 nan 0.000 0.431 219 E N -0.587 119.670 120.200 0.095 0.000 2.097 219 E HA -0.249 4.102 4.350 0.001 0.000 0.196 219 E C 2.122 178.711 176.600 -0.018 0.000 1.000 219 E CA 1.464 57.879 56.400 0.023 0.000 0.804 219 E CB -0.077 29.631 29.700 0.012 0.000 0.740 219 E HN 0.376 nan 8.360 nan 0.000 0.454 220 K N 0.434 120.786 120.400 -0.079 0.000 2.032 220 K HA -0.178 4.142 4.320 0.001 0.000 0.209 220 K C 2.268 178.846 176.600 -0.038 0.000 1.048 220 K CA 0.792 56.969 56.287 -0.183 0.000 0.927 220 K CB -0.497 31.665 32.500 -0.564 0.000 0.712 220 K HN 0.141 nan 8.250 nan 0.000 0.441 221 L N 1.397 122.661 121.223 0.068 0.000 2.056 221 L HA -0.104 4.236 4.340 0.001 0.000 0.207 221 L C 2.093 178.989 176.870 0.043 0.000 1.078 221 L CA 1.425 56.333 54.840 0.113 0.000 0.749 221 L CB -0.532 41.654 42.059 0.212 0.000 0.901 221 L HN 0.073 nan 8.230 nan 0.000 0.433 222 L N -0.397 120.837 121.223 0.017 0.000 2.083 222 L HA -0.178 4.163 4.340 0.001 0.000 0.209 222 L C 2.721 179.589 176.870 -0.002 0.000 1.083 222 L CA 1.452 56.289 54.840 -0.004 0.000 0.752 222 L CB -0.834 41.216 42.059 -0.014 0.000 0.899 222 L HN 0.570 nan 8.230 nan 0.000 0.433 223 S N 0.098 115.794 115.700 -0.006 0.000 2.419 223 S HA -0.132 4.338 4.470 0.001 0.000 0.233 223 S C 2.015 176.615 174.600 -0.000 0.000 1.016 223 S CA 0.839 59.033 58.200 -0.010 0.000 0.974 223 S CB -0.265 62.920 63.200 -0.024 0.000 0.786 223 S HN 0.349 nan 8.310 nan 0.000 0.492 224 A N 1.051 123.877 122.820 0.009 0.000 2.119 224 A HA 0.404 4.724 4.320 0.001 0.000 0.216 224 A C 2.101 179.696 177.584 0.018 0.000 1.152 224 A CA 0.532 52.581 52.037 0.019 0.000 0.708 224 A CB -0.503 18.518 19.000 0.035 0.000 0.805 224 A HN 0.567 nan 8.150 nan 0.000 0.460 225 L N -0.931 120.300 121.223 0.013 0.000 2.446 225 L HA 0.042 4.382 4.340 0.001 0.000 0.219 225 L C 1.199 178.072 176.870 0.005 0.000 1.116 225 L CA -0.224 54.621 54.840 0.009 0.000 0.844 225 L CB -0.482 41.579 42.059 0.003 0.000 0.970 225 L HN 0.233 nan 8.230 nan 0.000 0.457 226 S N 0.000 115.702 115.700 0.003 0.000 2.498 226 S HA 0.000 4.470 4.470 0.001 0.000 0.327 226 S CA 0.000 58.201 58.200 0.002 0.000 1.107 226 S CB 0.000 63.202 63.200 0.003 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517