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 1ef8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYQYVNVVT INKVAVIEFN YGRKLNALSK VFIDDLMQAL SDLNRPEIRC DATA SEQUENCE IILRAPSGSK VFSAGHDIHE LXXXXXDPLS YDDPLRQITR MIQKFPKPII DATA SEQUENCE SMVEGSVWGG AFEMIMSSDL IIAASTSTFS MTPVNLGVPY NLVGIHNLTR DATA SEQUENCE DAGFHIVKEL IFTASPITAQ RALAVGILNH VVEVEELEDF TLQMAHHISE DATA SEQUENCE KAPLAIAVIK EELRVLGEAH TMNSDEFERI QGMRRAVYDS EDYQEGMNAF DATA SEQUENCE LEKRKPNFVG H 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 0.000 176.118 176.300 -0.304 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 S N -0.173 115.183 115.700 -0.572 0.000 2.568 2 S HA 0.862 5.349 4.470 0.028 0.000 0.293 2 S C -1.806 172.248 174.600 -0.910 0.000 1.089 2 S CA -0.380 57.513 58.200 -0.512 0.000 0.945 2 S CB 1.472 64.548 63.200 -0.206 0.000 1.077 2 S HN 0.202 nan 8.310 nan 0.000 0.485 3 Y N 0.934 121.228 120.300 -0.011 0.000 2.553 3 Y HA 0.449 5.016 4.550 0.028 0.000 0.347 3 Y C 1.332 177.178 175.900 -0.089 0.000 1.019 3 Y CA -0.881 57.203 58.100 -0.027 0.000 1.032 3 Y CB 1.554 40.027 38.460 0.023 0.000 1.284 3 Y HN 0.649 nan 8.280 nan 0.000 0.466 4 Q N 0.389 120.146 119.800 -0.072 0.000 2.083 4 Q HA -0.116 4.241 4.340 0.028 0.000 0.198 4 Q C 0.192 175.937 176.000 -0.426 0.000 0.969 4 Q CA 1.659 57.220 55.803 -0.403 0.000 0.838 4 Q CB 0.062 28.298 28.738 -0.836 0.000 0.900 4 Q HN 0.816 nan 8.270 nan 0.000 0.436 5 Y N -1.090 119.342 120.300 0.220 0.000 2.485 5 Y HA 0.211 4.777 4.550 0.026 0.000 0.260 5 Y C 0.237 176.301 175.900 0.274 0.000 1.173 5 Y CA -0.576 57.661 58.100 0.228 0.000 1.252 5 Y CB 0.570 39.151 38.460 0.201 0.000 1.123 5 Y HN -0.144 nan 8.280 nan 0.000 0.524 6 V N -2.777 117.341 119.914 0.340 0.000 3.120 6 V HA 0.589 4.726 4.120 0.028 0.000 0.303 6 V C -1.324 174.907 176.094 0.228 0.000 1.238 6 V CA -1.403 61.070 62.300 0.288 0.000 1.008 6 V CB 2.148 34.087 31.823 0.194 0.000 1.064 6 V HN 0.111 nan 8.190 nan 0.000 0.434 7 N N 0.862 119.668 118.700 0.177 0.000 2.314 7 N HA 0.795 5.552 4.740 0.028 0.000 0.294 7 N C -1.188 174.392 175.510 0.116 0.000 1.029 7 N CA -0.603 52.540 53.050 0.155 0.000 0.845 7 N CB 2.385 40.939 38.487 0.113 0.000 1.321 7 N HN 0.702 nan 8.380 nan 0.000 0.481 8 V N 1.890 121.889 119.914 0.140 0.000 2.628 8 V HA 0.665 4.801 4.120 0.028 0.000 0.306 8 V C -0.256 175.890 176.094 0.087 0.000 1.045 8 V CA -0.793 61.565 62.300 0.096 0.000 0.905 8 V CB 1.670 33.564 31.823 0.118 0.000 0.997 8 V HN 0.462 nan 8.190 nan 0.000 0.436 9 V N 0.852 120.801 119.914 0.059 0.000 2.925 9 V HA 0.832 4.969 4.120 0.028 0.000 0.311 9 V C -0.503 175.622 176.094 0.050 0.000 1.104 9 V CA -0.347 61.986 62.300 0.054 0.000 0.954 9 V CB 2.232 34.082 31.823 0.045 0.000 1.022 9 V HN 0.778 nan 8.190 nan 0.000 0.427 10 T N 5.056 119.643 114.554 0.054 0.000 2.807 10 T HA 0.713 5.080 4.350 0.028 0.000 0.279 10 T C -0.413 174.326 174.700 0.064 0.000 0.993 10 T CA -0.091 62.044 62.100 0.057 0.000 0.970 10 T CB 1.041 69.944 68.868 0.058 0.000 0.950 10 T HN 0.684 nan 8.240 nan 0.000 0.441 11 I N 4.088 124.708 120.570 0.084 0.000 2.466 11 I HA 0.300 4.486 4.170 0.028 0.000 0.279 11 I C 0.898 177.113 176.117 0.163 0.000 1.033 11 I CA -0.476 60.898 61.300 0.124 0.000 1.123 11 I CB 0.613 38.710 38.000 0.163 0.000 1.237 11 I HN 0.883 nan 8.210 nan 0.000 0.460 12 N N 4.650 123.406 118.700 0.094 0.000 1.742 12 N HA -0.322 4.434 4.740 0.028 0.000 0.162 12 N C 0.621 176.181 175.510 0.083 0.000 0.678 12 N CA 1.913 55.005 53.050 0.071 0.000 1.210 12 N CB -0.312 38.199 38.487 0.040 0.000 1.358 12 N HN 0.554 nan 8.380 nan 0.000 0.440 13 K N 0.336 120.804 120.400 0.113 0.000 2.372 13 K HA 0.385 4.722 4.320 0.028 0.000 0.200 13 K C -0.796 175.852 176.600 0.080 0.000 1.022 13 K CA -0.109 56.227 56.287 0.083 0.000 1.125 13 K CB 1.228 33.767 32.500 0.065 0.000 0.855 13 K HN 0.141 nan 8.250 nan 0.000 0.524 14 V N 1.264 121.232 119.914 0.091 0.000 2.547 14 V HA 0.607 4.743 4.120 0.028 0.000 0.299 14 V C -0.425 175.688 176.094 0.032 0.000 1.040 14 V CA -1.131 61.186 62.300 0.027 0.000 0.913 14 V CB 1.543 33.318 31.823 -0.081 0.000 0.992 14 V HN 0.155 nan 8.190 nan 0.000 0.449 15 A N 4.214 127.047 122.820 0.023 0.000 2.331 15 A HA 0.832 5.168 4.320 0.028 0.000 0.320 15 A C -0.899 176.684 177.584 -0.000 0.000 1.138 15 A CA -0.523 51.529 52.037 0.025 0.000 0.790 15 A CB 1.514 20.537 19.000 0.038 0.000 1.206 15 A HN 0.637 nan 8.150 nan 0.000 0.470 16 V N 3.831 123.745 119.914 0.001 0.000 2.384 16 V HA 0.361 4.498 4.120 0.028 0.000 0.287 16 V C -0.329 175.755 176.094 -0.017 0.000 1.020 16 V CA -0.145 62.145 62.300 -0.016 0.000 0.850 16 V CB 1.249 33.064 31.823 -0.014 0.000 0.987 16 V HN 0.730 nan 8.190 nan 0.000 0.436 17 I N 4.399 124.946 120.570 -0.039 0.000 2.330 17 I HA 0.404 4.591 4.170 0.028 0.000 0.286 17 I C 0.187 176.272 176.117 -0.054 0.000 1.025 17 I CA -0.147 61.133 61.300 -0.033 0.000 1.197 17 I CB 1.197 39.169 38.000 -0.048 0.000 1.358 17 I HN 0.669 nan 8.210 nan 0.000 0.467 18 E N 6.478 126.667 120.200 -0.018 0.000 2.175 18 E HA 0.378 4.744 4.350 0.028 0.000 0.278 18 E C -0.871 175.803 176.600 0.124 0.000 0.969 18 E CA -0.786 55.572 56.400 -0.070 0.000 0.796 18 E CB 0.990 30.671 29.700 -0.031 0.000 1.104 18 E HN 0.219 nan 8.360 nan 0.000 0.395 19 F N 2.939 122.943 119.950 0.090 0.000 2.553 19 F HA 0.121 4.664 4.527 0.026 0.000 0.356 19 F C 1.059 176.903 175.800 0.074 0.000 1.142 19 F CA -0.476 57.615 58.000 0.152 0.000 1.322 19 F CB 0.194 39.247 39.000 0.088 0.000 1.126 19 F HN 0.462 nan 8.300 nan 0.000 0.599 20 N N 1.443 120.317 118.700 0.290 0.000 2.703 20 N HA 0.093 4.850 4.740 0.028 0.000 0.283 20 N C -1.324 174.299 175.510 0.188 0.000 1.851 20 N CA -0.163 53.005 53.050 0.197 0.000 0.826 20 N CB -0.364 38.246 38.487 0.204 0.000 1.239 20 N HN 0.507 nan 8.380 nan 0.000 0.495 21 Y N -0.446 119.706 120.300 -0.245 0.000 2.734 21 Y HA 0.383 4.951 4.550 0.030 0.000 0.251 21 Y C 1.470 177.185 175.900 -0.308 0.000 1.049 21 Y CA -0.525 57.309 58.100 -0.443 0.000 1.103 21 Y CB 0.425 38.143 38.460 -1.237 0.000 1.201 21 Y HN 0.297 nan 8.280 nan 0.000 0.618 22 G N 0.307 109.011 108.800 -0.160 0.000 2.450 22 G HA2 -0.299 3.677 3.960 0.028 0.000 0.220 22 G HA3 -0.299 3.677 3.960 0.028 0.000 0.220 22 G C 1.762 176.551 174.900 -0.186 0.000 1.130 22 G CA 0.951 45.974 45.100 -0.130 0.000 0.760 22 G HN 0.414 nan 8.290 nan 0.000 0.557 23 R N 0.552 120.895 120.500 -0.262 0.000 2.105 23 R HA -0.040 4.316 4.340 0.028 0.000 0.239 23 R C 1.634 177.784 176.300 -0.251 0.000 1.135 23 R CA 1.313 57.270 56.100 -0.238 0.000 0.967 23 R CB -0.082 30.075 30.300 -0.238 0.000 0.861 23 R HN 0.221 nan 8.270 nan 0.000 0.442 24 K N 0.679 120.852 120.400 -0.379 0.000 2.446 24 K HA 0.096 4.432 4.320 0.028 0.000 0.203 24 K C 0.123 176.637 176.600 -0.144 0.000 1.027 24 K CA 0.022 56.150 56.287 -0.266 0.000 1.166 24 K CB 0.417 32.721 32.500 -0.328 0.000 0.869 24 K HN 0.209 nan 8.250 nan 0.000 0.504 25 L N 1.429 122.572 121.223 -0.133 0.000 3.717 25 L HA -0.304 4.053 4.340 0.028 0.000 0.414 25 L C -0.738 176.123 176.870 -0.015 0.000 1.228 25 L CA 0.062 54.872 54.840 -0.051 0.000 0.918 25 L CB -2.084 39.956 42.059 -0.031 0.000 1.865 25 L HN 0.485 nan 8.230 nan 0.000 0.922 26 N N -3.008 115.651 118.700 -0.068 0.000 2.725 26 N HA -0.182 4.574 4.740 0.028 0.000 0.249 26 N C 0.606 176.168 175.510 0.086 0.000 1.103 26 N CA 1.268 54.263 53.050 -0.092 0.000 0.707 26 N CB -0.955 37.453 38.487 -0.131 0.000 1.043 26 N HN 0.732 nan 8.380 nan 0.000 0.553 27 A N 0.200 123.112 122.820 0.153 0.000 2.466 27 A HA 0.317 4.653 4.320 0.028 0.000 0.238 27 A C 1.237 178.970 177.584 0.248 0.000 1.074 27 A CA -0.136 52.006 52.037 0.175 0.000 0.774 27 A CB 0.198 19.287 19.000 0.149 0.000 1.015 27 A HN 0.339 nan 8.150 nan 0.000 0.498 28 L N 2.754 124.071 121.223 0.156 0.000 2.650 28 L HA 0.074 4.430 4.340 0.028 0.000 0.239 28 L C 0.527 177.428 176.870 0.052 0.000 1.412 28 L CA -0.213 54.675 54.840 0.080 0.000 1.219 28 L CB -1.365 40.687 42.059 -0.012 0.000 1.534 28 L HN 0.551 nan 8.230 nan 0.000 0.430 29 S N 0.244 115.989 115.700 0.075 0.000 2.585 29 S HA 0.032 4.518 4.470 0.028 0.000 0.273 29 S C 1.345 175.910 174.600 -0.059 0.000 1.339 29 S CA -0.543 57.672 58.200 0.025 0.000 1.028 29 S CB 1.780 65.027 63.200 0.077 0.000 0.906 29 S HN 0.505 nan 8.310 nan 0.000 0.528 30 K N 1.365 121.748 120.400 -0.029 0.000 2.020 30 K HA -0.166 4.171 4.320 0.028 0.000 0.212 30 K C 1.892 178.464 176.600 -0.046 0.000 1.050 30 K CA 2.086 58.349 56.287 -0.040 0.000 0.929 30 K CB -0.601 31.893 32.500 -0.010 0.000 0.714 30 K HN 0.606 nan 8.250 nan 0.000 0.443 31 V N -0.653 119.248 119.914 -0.022 0.000 2.392 31 V HA -0.208 3.929 4.120 0.028 0.000 0.249 31 V C 2.179 178.296 176.094 0.038 0.000 1.059 31 V CA 1.735 64.065 62.300 0.050 0.000 1.051 31 V CB -1.084 30.821 31.823 0.137 0.000 0.658 31 V HN 0.302 nan 8.190 nan 0.000 0.455 32 F N 1.343 121.007 119.950 -0.477 0.000 2.084 32 F HA 0.012 4.558 4.527 0.032 0.000 0.296 32 F C 2.166 177.774 175.800 -0.320 0.000 1.111 32 F CA 1.296 58.915 58.000 -0.634 0.000 1.224 32 F CB -0.526 37.687 39.000 -1.311 0.000 0.991 32 F HN 0.064 nan 8.300 nan 0.000 0.471 33 I N 0.975 121.282 120.570 -0.438 0.000 2.264 33 I HA -0.267 3.920 4.170 0.028 0.000 0.248 33 I C 2.123 178.083 176.117 -0.261 0.000 1.111 33 I CA 1.321 62.347 61.300 -0.456 0.000 1.382 33 I CB -1.548 36.267 38.000 -0.307 0.000 1.060 33 I HN 0.130 nan 8.210 nan 0.000 0.418 34 D N 0.753 121.075 120.400 -0.131 0.000 2.123 34 D HA -0.180 4.477 4.640 0.028 0.000 0.196 34 D C 1.814 178.095 176.300 -0.032 0.000 0.992 34 D CA 1.200 55.168 54.000 -0.054 0.000 0.833 34 D CB -0.179 40.627 40.800 0.009 0.000 0.954 34 D HN 0.289 nan 8.370 nan 0.000 0.455 35 D N -0.077 120.329 120.400 0.009 0.000 2.144 35 D HA -0.050 4.606 4.640 0.028 0.000 0.200 35 D C 2.319 178.526 176.300 -0.155 0.000 0.978 35 D CA 0.241 54.264 54.000 0.039 0.000 0.833 35 D CB -0.235 40.684 40.800 0.199 0.000 0.961 35 D HN 0.193 nan 8.370 nan 0.000 0.470 36 L N 0.012 121.101 121.223 -0.223 0.000 2.046 36 L HA -0.150 4.206 4.340 0.028 0.000 0.208 36 L C 2.530 179.247 176.870 -0.256 0.000 1.077 36 L CA 0.928 55.598 54.840 -0.283 0.000 0.747 36 L CB -0.223 41.591 42.059 -0.408 0.000 0.896 36 L HN 0.061 nan 8.230 nan 0.000 0.432 37 M N -1.407 118.069 119.600 -0.206 0.000 2.175 37 M HA -0.219 4.277 4.480 0.028 0.000 0.264 37 M C 2.309 178.547 176.300 -0.104 0.000 1.063 37 M CA 1.408 56.618 55.300 -0.151 0.000 1.119 37 M CB -0.318 32.215 32.600 -0.111 0.000 1.377 37 M HN 0.173 nan 8.290 nan 0.000 0.415 38 Q N 0.836 120.592 119.800 -0.074 0.000 2.084 38 Q HA -0.069 4.288 4.340 0.028 0.000 0.202 38 Q C 1.966 177.946 176.000 -0.033 0.000 0.978 38 Q CA 2.280 58.093 55.803 0.017 0.000 0.844 38 Q CB -0.366 28.457 28.738 0.141 0.000 0.898 38 Q HN 0.462 nan 8.270 nan 0.000 0.426 39 A N 0.193 122.827 122.820 -0.311 0.000 1.883 39 A HA -0.164 4.173 4.320 0.028 0.000 0.217 39 A C 2.163 179.634 177.584 -0.187 0.000 1.186 39 A CA 1.509 53.268 52.037 -0.464 0.000 0.624 39 A CB -0.893 17.640 19.000 -0.780 0.000 0.822 39 A HN 0.457 nan 8.150 nan 0.000 0.444 40 L N -0.713 120.376 121.223 -0.223 0.000 2.012 40 L HA -0.192 4.165 4.340 0.028 0.000 0.210 40 L C 2.992 179.869 176.870 0.012 0.000 1.073 40 L CA 1.661 56.328 54.840 -0.289 0.000 0.748 40 L CB -0.420 41.329 42.059 -0.516 0.000 0.891 40 L HN 0.535 nan 8.230 nan 0.000 0.431 41 S N -0.288 115.451 115.700 0.064 0.000 2.359 41 S HA -0.228 4.259 4.470 0.028 0.000 0.224 41 S C 1.627 176.325 174.600 0.163 0.000 1.035 41 S CA 1.801 60.101 58.200 0.167 0.000 1.018 41 S CB -0.264 62.997 63.200 0.102 0.000 0.876 41 S HN 0.411 nan 8.310 nan 0.000 0.448 42 D N 1.049 121.528 120.400 0.132 0.000 2.218 42 D HA -0.031 4.625 4.640 0.028 0.000 0.204 42 D C 1.533 177.919 176.300 0.143 0.000 0.976 42 D CA 0.788 54.876 54.000 0.146 0.000 0.853 42 D CB -0.271 40.655 40.800 0.211 0.000 0.939 42 D HN 0.425 nan 8.370 nan 0.000 0.481 43 L N 0.121 121.441 121.223 0.162 0.000 2.591 43 L HA 0.072 4.428 4.340 0.028 0.000 0.228 43 L C 0.918 177.943 176.870 0.259 0.000 1.133 43 L CA -0.053 54.898 54.840 0.185 0.000 0.880 43 L CB -0.288 41.859 42.059 0.146 0.000 1.033 43 L HN -0.114 nan 8.230 nan 0.000 0.450 44 N N 1.429 120.281 118.700 0.253 0.000 3.178 44 N HA 0.125 4.881 4.740 0.028 0.000 0.300 44 N C -0.381 175.141 175.510 0.019 0.000 1.242 44 N CA -0.161 52.946 53.050 0.094 0.000 1.192 44 N CB 0.165 38.675 38.487 0.038 0.000 1.463 44 N HN 0.250 nan 8.380 nan 0.000 0.539 45 R N 0.768 121.286 120.500 0.030 0.000 2.807 45 R HA 0.312 4.668 4.340 0.028 0.000 0.276 45 R C -1.841 174.459 176.300 0.000 0.000 0.979 45 R CA -1.850 54.260 56.100 0.015 0.000 0.928 45 R CB 1.342 31.665 30.300 0.037 0.000 1.191 45 R HN 0.113 nan 8.270 nan 0.000 0.471 46 P HA -0.185 nan 4.420 nan 0.000 0.217 46 P C 0.106 177.407 177.300 0.000 0.000 1.148 46 P CA 1.404 64.497 63.100 -0.012 0.000 0.828 46 P CB 0.316 32.009 31.700 -0.011 0.000 0.783 47 E N -1.099 119.108 120.200 0.012 0.000 2.427 47 E HA -0.001 4.365 4.350 0.028 0.000 0.196 47 E C 0.680 177.300 176.600 0.032 0.000 1.028 47 E CA 0.495 56.907 56.400 0.020 0.000 0.864 47 E CB -0.411 29.303 29.700 0.024 0.000 0.813 47 E HN 0.248 nan 8.360 nan 0.000 0.514 48 I N 1.421 122.015 120.570 0.040 0.000 2.336 48 I HA 0.236 4.422 4.170 0.028 0.000 0.292 48 I C 0.845 176.994 176.117 0.053 0.000 0.991 48 I CA -0.331 61.005 61.300 0.060 0.000 1.227 48 I CB 1.482 39.536 38.000 0.090 0.000 1.366 48 I HN 0.011 nan 8.210 nan 0.000 0.466 49 R N 3.001 123.533 120.500 0.053 0.000 2.419 49 R HA 0.256 4.612 4.340 0.028 0.000 0.235 49 R C -0.251 176.080 176.300 0.053 0.000 0.899 49 R CA 0.170 56.294 56.100 0.040 0.000 1.048 49 R CB 0.487 30.802 30.300 0.025 0.000 1.182 49 R HN 0.627 nan 8.270 nan 0.000 0.544 50 C N 1.245 120.583 119.300 0.063 0.000 3.090 50 C HA 0.589 5.066 4.460 0.028 0.000 0.347 50 C C -1.537 173.483 174.990 0.050 0.000 1.147 50 C CA -0.777 58.275 59.018 0.056 0.000 1.305 50 C CB 0.922 28.671 27.740 0.015 0.000 1.692 50 C HN 0.158 nan 8.230 nan 0.000 0.506 51 I N 5.095 125.696 120.570 0.052 0.000 2.562 51 I HA 0.576 4.763 4.170 0.028 0.000 0.301 51 I C -0.190 175.921 176.117 -0.011 0.000 1.003 51 I CA -0.664 60.644 61.300 0.012 0.000 1.127 51 I CB 1.689 39.675 38.000 -0.024 0.000 1.304 51 I HN 0.563 nan 8.210 nan 0.000 0.446 52 I N 5.478 126.033 120.570 -0.025 0.000 2.465 52 I HA 0.396 4.583 4.170 0.028 0.000 0.291 52 I C -0.603 175.498 176.117 -0.026 0.000 1.014 52 I CA -0.543 60.745 61.300 -0.021 0.000 1.093 52 I CB 2.287 40.270 38.000 -0.029 0.000 1.267 52 I HN 0.226 nan 8.210 nan 0.000 0.431 53 L N 7.006 128.228 121.223 -0.001 0.000 2.307 53 L HA 0.686 5.043 4.340 0.028 0.000 0.284 53 L C -0.193 176.643 176.870 -0.057 0.000 1.023 53 L CA -0.594 54.239 54.840 -0.011 0.000 0.810 53 L CB 1.464 43.595 42.059 0.120 0.000 1.231 53 L HN 0.687 nan 8.230 nan 0.000 0.423 54 R N 2.385 122.678 120.500 -0.345 0.000 2.752 54 R HA 0.890 5.246 4.340 0.028 0.000 0.271 54 R C -1.604 174.142 176.300 -0.924 0.000 1.026 54 R CA -0.871 55.030 56.100 -0.332 0.000 0.901 54 R CB 1.646 31.876 30.300 -0.117 0.000 1.243 54 R HN 0.504 nan 8.270 nan 0.000 0.463 55 A N 1.332 123.825 122.820 -0.544 0.000 2.294 55 A HA 0.715 5.052 4.320 0.028 0.000 0.330 55 A C -2.400 175.105 177.584 -0.132 0.000 1.133 55 A CA -2.127 49.654 52.037 -0.427 0.000 0.836 55 A CB 0.465 19.364 19.000 -0.169 0.000 1.190 55 A HN 0.560 nan 8.150 nan 0.000 0.492 56 P HA 0.022 nan 4.420 nan 0.000 0.266 56 P C 0.174 177.485 177.300 0.018 0.000 1.193 56 P CA 0.239 63.337 63.100 -0.002 0.000 0.770 56 P CB 0.421 32.135 31.700 0.024 0.000 0.836 57 S N 2.281 117.993 115.700 0.019 0.000 2.563 57 S HA 0.238 4.724 4.470 0.028 0.000 0.294 57 S C 1.499 176.120 174.600 0.035 0.000 1.279 57 S CA 1.082 59.300 58.200 0.030 0.000 1.069 57 S CB -1.247 61.969 63.200 0.026 0.000 0.828 57 S HN 0.905 nan 8.310 nan 0.000 0.497 58 G N 3.422 112.246 108.800 0.042 0.000 2.179 58 G HA2 -0.247 3.730 3.960 0.028 0.000 0.260 58 G HA3 -0.247 3.730 3.960 0.028 0.000 0.260 58 G C 0.215 175.145 174.900 0.050 0.000 0.977 58 G CA 0.228 45.353 45.100 0.041 0.000 0.641 58 G HN 1.010 nan 8.290 nan 0.000 0.533 59 S N 0.196 115.935 115.700 0.064 0.000 2.546 59 S HA 0.251 4.737 4.470 0.028 0.000 0.290 59 S C 1.476 176.132 174.600 0.093 0.000 1.290 59 S CA 0.635 58.883 58.200 0.079 0.000 1.069 59 S CB 1.666 64.926 63.200 0.100 0.000 0.846 59 S HN 0.558 nan 8.310 nan 0.000 0.495 60 K N 2.570 123.022 120.400 0.085 0.000 2.076 60 K HA 0.030 4.366 4.320 0.028 0.000 0.204 60 K C -0.091 176.595 176.600 0.142 0.000 1.051 60 K CA 0.904 57.246 56.287 0.091 0.000 0.949 60 K CB 0.203 32.744 32.500 0.069 0.000 0.726 60 K HN 0.474 nan 8.250 nan 0.000 0.443 61 V N 2.507 122.520 119.914 0.165 0.000 2.357 61 V HA 0.113 4.249 4.120 0.028 0.000 0.284 61 V C 0.351 176.613 176.094 0.281 0.000 1.018 61 V CA -0.636 61.813 62.300 0.250 0.000 0.841 61 V CB 1.132 33.076 31.823 0.201 0.000 0.991 61 V HN 0.240 nan 8.190 nan 0.000 0.437 62 F N 3.673 123.738 119.950 0.192 0.000 2.113 62 F HA 0.098 4.640 4.527 0.026 0.000 0.297 62 F C 1.193 177.200 175.800 0.344 0.000 1.103 62 F CA 1.692 59.831 58.000 0.233 0.000 1.248 62 F CB 0.461 39.556 39.000 0.159 0.000 0.999 62 F HN 0.549 nan 8.300 nan 0.000 0.475 63 S N -1.342 114.627 115.700 0.449 0.000 2.563 63 S HA 0.550 5.036 4.470 0.028 0.000 0.279 63 S C 0.120 174.967 174.600 0.413 0.000 1.155 63 S CA -0.369 58.012 58.200 0.302 0.000 0.928 63 S CB 1.005 64.342 63.200 0.228 0.000 1.107 63 S HN 0.460 nan 8.310 nan 0.000 0.462 64 A N 3.082 126.043 122.820 0.234 0.000 2.168 64 A HA 0.559 4.895 4.320 0.028 0.000 0.215 64 A C 1.615 179.310 177.584 0.184 0.000 1.152 64 A CA 1.410 53.533 52.037 0.143 0.000 0.716 64 A CB -1.351 17.653 19.000 0.005 0.000 0.794 64 A HN 2.370 nan 8.150 nan 0.000 0.465 65 G N -1.195 107.712 108.800 0.177 0.000 2.484 65 G HA2 -0.182 3.794 3.960 0.028 0.000 0.225 65 G HA3 -0.182 3.794 3.960 0.028 0.000 0.225 65 G C -0.339 174.570 174.900 0.015 0.000 1.250 65 G CA -0.142 44.995 45.100 0.061 0.000 0.926 65 G HN 0.852 nan 8.290 nan 0.000 0.581 66 H N 0.880 120.016 119.070 0.110 0.000 2.948 66 H HA 0.400 4.971 4.556 0.026 0.000 0.351 66 H C 0.117 175.467 175.328 0.037 0.000 1.079 66 H CA 0.678 56.762 56.048 0.060 0.000 1.407 66 H CB 0.674 30.462 29.762 0.042 0.000 1.373 66 H HN 0.498 nan 8.280 nan 0.000 0.605 67 D N 3.134 123.642 120.400 0.179 0.000 2.441 67 D HA 0.015 4.672 4.640 0.028 0.000 0.221 67 D C 0.843 177.205 176.300 0.104 0.000 1.156 67 D CA -0.331 53.748 54.000 0.133 0.000 0.896 67 D CB 0.180 41.055 40.800 0.125 0.000 1.028 67 D HN 0.362 nan 8.370 nan 0.000 0.509 68 I N 3.151 123.772 120.570 0.086 0.000 2.179 68 I HA -0.271 3.916 4.170 0.028 0.000 0.242 68 I C 2.625 178.804 176.117 0.105 0.000 1.088 68 I CA 1.692 63.024 61.300 0.054 0.000 1.357 68 I CB -1.910 36.077 38.000 -0.022 0.000 1.051 68 I HN 0.667 nan 8.210 nan 0.000 0.409 69 H N 0.870 120.027 119.070 0.145 0.000 2.400 69 H HA -0.185 4.388 4.556 0.028 0.000 0.295 69 H C 1.994 177.361 175.328 0.065 0.000 1.118 69 H CA 2.083 58.192 56.048 0.101 0.000 1.256 69 H CB -1.088 28.724 29.762 0.084 0.000 1.365 69 H HN 0.523 nan 8.280 nan 0.000 0.502 70 E N -0.456 119.782 120.200 0.063 0.000 2.409 70 E HA 0.008 4.375 4.350 0.028 0.000 0.198 70 E C 0.290 176.909 176.600 0.031 0.000 1.024 70 E CA -0.175 56.253 56.400 0.045 0.000 0.861 70 E CB -0.014 29.716 29.700 0.049 0.000 0.788 70 E HN 0.400 nan 8.360 nan 0.000 0.521 78 P HA 0.126 nan 4.420 nan 0.000 0.233 78 P C 0.775 178.003 177.300 -0.119 0.000 1.167 78 P CA 0.415 63.436 63.100 -0.132 0.000 0.770 78 P CB 0.352 32.003 31.700 -0.083 0.000 0.837 79 L N -0.307 120.861 121.223 -0.091 0.000 3.154 79 L HA 0.192 4.549 4.340 0.028 0.000 0.266 79 L C 0.849 177.684 176.870 -0.058 0.000 1.300 79 L CA -0.431 54.339 54.840 -0.116 0.000 1.028 79 L CB 0.026 41.955 42.059 -0.218 0.000 1.412 79 L HN -0.096 nan 8.230 nan 0.000 0.564 80 S N -2.049 113.628 115.700 -0.038 0.000 2.600 80 S HA 0.037 4.523 4.470 0.028 0.000 0.265 80 S C 1.197 175.824 174.600 0.044 0.000 1.325 80 S CA -0.245 57.963 58.200 0.013 0.000 1.002 80 S CB 0.687 63.888 63.200 0.002 0.000 0.921 80 S HN 0.318 nan 8.310 nan 0.000 0.554 81 Y N 1.005 121.279 120.300 -0.044 0.000 2.132 81 Y HA -0.234 4.314 4.550 -0.004 0.000 0.280 81 Y C 1.630 177.510 175.900 -0.034 0.000 1.193 81 Y CA 2.424 60.501 58.100 -0.038 0.000 1.157 81 Y CB -0.047 38.391 38.460 -0.037 0.000 0.966 81 Y HN 0.686 nan 8.280 nan 0.000 0.511 82 D N 0.098 120.537 120.400 0.064 0.000 2.325 82 D HA -0.002 4.654 4.640 0.028 0.000 0.225 82 D C -0.390 175.883 176.300 -0.044 0.000 1.096 82 D CA 0.256 54.253 54.000 -0.005 0.000 0.844 82 D CB -0.195 40.636 40.800 0.050 0.000 0.925 82 D HN 0.369 nan 8.370 nan 0.000 0.513 83 D N 1.209 121.575 120.400 -0.058 0.000 2.372 83 D HA 0.020 4.677 4.640 0.028 0.000 0.243 83 D C -1.217 175.040 176.300 -0.073 0.000 1.121 83 D CA -1.414 52.551 54.000 -0.058 0.000 0.898 83 D CB 1.497 42.261 40.800 -0.061 0.000 1.202 83 D HN -0.060 nan 8.370 nan 0.000 0.428 84 P HA -0.214 nan 4.420 nan 0.000 0.216 84 P C 1.643 178.894 177.300 -0.082 0.000 1.167 84 P CA 0.775 63.831 63.100 -0.074 0.000 0.914 84 P CB 0.121 31.780 31.700 -0.068 0.000 0.793 85 L N -0.883 120.317 121.223 -0.038 0.000 2.079 85 L HA -0.148 4.209 4.340 0.028 0.000 0.210 85 L C 2.375 179.212 176.870 -0.054 0.000 1.081 85 L CA 1.925 56.756 54.840 -0.015 0.000 0.752 85 L CB -0.900 41.220 42.059 0.102 0.000 0.896 85 L HN -0.191 nan 8.230 nan 0.000 0.433 86 R N -0.472 119.975 120.500 -0.088 0.000 2.075 86 R HA -0.110 4.247 4.340 0.028 0.000 0.232 86 R C 2.188 178.370 176.300 -0.198 0.000 1.126 86 R CA 1.658 57.668 56.100 -0.150 0.000 0.963 86 R CB -0.616 29.567 30.300 -0.194 0.000 0.858 86 R HN 0.616 nan 8.270 nan 0.000 0.435 87 Q N 0.173 119.867 119.800 -0.177 0.000 2.079 87 Q HA -0.057 4.300 4.340 0.028 0.000 0.200 87 Q C 2.217 178.138 176.000 -0.132 0.000 0.974 87 Q CA 1.018 56.719 55.803 -0.169 0.000 0.840 87 Q CB -0.111 28.550 28.738 -0.129 0.000 0.898 87 Q HN 0.287 nan 8.270 nan 0.000 0.430 88 I N 0.975 121.470 120.570 -0.125 0.000 2.252 88 I HA -0.268 3.919 4.170 0.028 0.000 0.245 88 I C 2.330 178.388 176.117 -0.097 0.000 1.102 88 I CA 1.616 62.842 61.300 -0.123 0.000 1.385 88 I CB -0.157 37.749 38.000 -0.157 0.000 1.064 88 I HN 0.349 nan 8.210 nan 0.000 0.414 89 T N -1.356 113.148 114.554 -0.083 0.000 2.720 89 T HA -0.227 4.140 4.350 0.028 0.000 0.268 89 T C 2.082 176.746 174.700 -0.061 0.000 1.037 89 T CA 1.018 63.081 62.100 -0.062 0.000 1.144 89 T CB -0.538 68.304 68.868 -0.042 0.000 0.864 89 T HN 0.340 nan 8.240 nan 0.000 0.444 90 R N 0.160 120.610 120.500 -0.084 0.000 2.073 90 R HA 0.072 4.428 4.340 0.028 0.000 0.234 90 R C 2.672 178.953 176.300 -0.031 0.000 1.134 90 R CA 1.725 57.782 56.100 -0.071 0.000 0.952 90 R CB -0.475 29.750 30.300 -0.126 0.000 0.850 90 R HN 0.471 nan 8.270 nan 0.000 0.433 91 M N 0.537 120.114 119.600 -0.037 0.000 2.086 91 M HA -0.172 4.324 4.480 0.028 0.000 0.261 91 M C 2.070 178.393 176.300 0.037 0.000 1.067 91 M CA 1.700 57.004 55.300 0.006 0.000 1.116 91 M CB -0.069 32.514 32.600 -0.029 0.000 1.348 91 M HN 0.092 nan 8.290 nan 0.000 0.407 92 I N 0.259 120.815 120.570 -0.023 0.000 2.163 92 I HA -0.365 3.822 4.170 0.028 0.000 0.243 92 I C 2.394 178.541 176.117 0.050 0.000 1.085 92 I CA 1.656 62.945 61.300 -0.017 0.000 1.347 92 I CB -0.453 37.517 38.000 -0.051 0.000 1.044 92 I HN 0.450 nan 8.210 nan 0.000 0.408 93 Q N 0.335 120.147 119.800 0.020 0.000 2.170 93 Q HA -0.199 4.158 4.340 0.028 0.000 0.203 93 Q C 1.921 177.946 176.000 0.042 0.000 0.976 93 Q CA 1.267 57.081 55.803 0.017 0.000 0.858 93 Q CB -0.007 28.722 28.738 -0.015 0.000 0.907 93 Q HN 0.465 nan 8.270 nan 0.000 0.433 94 K N -0.489 119.948 120.400 0.062 0.000 2.379 94 K HA 0.044 4.381 4.320 0.028 0.000 0.194 94 K C -0.096 176.560 176.600 0.093 0.000 1.031 94 K CA -0.326 55.997 56.287 0.060 0.000 1.037 94 K CB 0.256 32.785 32.500 0.048 0.000 0.824 94 K HN 0.002 nan 8.250 nan 0.000 0.516 95 F N 3.673 123.609 119.950 -0.022 0.000 2.571 95 F HA 0.027 4.567 4.527 0.022 0.000 0.384 95 F C -1.568 174.223 175.800 -0.015 0.000 1.058 95 F CA -2.315 55.674 58.000 -0.018 0.000 1.200 95 F CB 0.923 39.910 39.000 -0.020 0.000 1.077 95 F HN -0.030 nan 8.300 nan 0.000 0.558 96 P HA -0.071 nan 4.420 nan 0.000 0.244 96 P C -0.964 176.222 177.300 -0.190 0.000 1.211 96 P CA 0.924 63.861 63.100 -0.271 0.000 0.760 96 P CB -0.047 31.482 31.700 -0.285 0.000 0.961 97 K N 0.231 120.568 120.400 -0.105 0.000 2.328 97 K HA 0.530 4.866 4.320 0.028 0.000 0.246 97 K C -2.854 173.855 176.600 0.181 0.000 0.955 97 K CA -2.831 53.499 56.287 0.072 0.000 0.817 97 K CB 1.198 33.789 32.500 0.152 0.000 1.208 97 K HN -0.225 nan 8.250 nan 0.000 0.432 98 P HA 0.162 nan 4.420 nan 0.000 0.271 98 P C -0.766 176.595 177.300 0.100 0.000 1.218 98 P CA 0.057 63.210 63.100 0.089 0.000 0.780 98 P CB 0.465 32.195 31.700 0.051 0.000 0.901 99 I N 3.482 124.094 120.570 0.070 0.000 2.439 99 I HA 0.367 4.554 4.170 0.028 0.000 0.285 99 I C -0.055 176.075 176.117 0.022 0.000 1.021 99 I CA -0.529 60.792 61.300 0.034 0.000 1.091 99 I CB 1.194 39.196 38.000 0.004 0.000 1.242 99 I HN 0.089 nan 8.210 nan 0.000 0.439 100 I N 4.845 125.426 120.570 0.019 0.000 2.336 100 I HA 0.278 4.465 4.170 0.028 0.000 0.292 100 I C 0.106 176.243 176.117 0.034 0.000 0.991 100 I CA -0.295 61.019 61.300 0.024 0.000 1.227 100 I CB 1.663 39.676 38.000 0.022 0.000 1.366 100 I HN 0.475 nan 8.210 nan 0.000 0.466 101 S N 7.565 123.288 115.700 0.039 0.000 2.452 101 S HA 0.386 4.873 4.470 0.028 0.000 0.284 101 S C -0.216 174.410 174.600 0.043 0.000 1.171 101 S CA -0.509 57.729 58.200 0.064 0.000 1.064 101 S CB 0.725 63.951 63.200 0.043 0.000 0.967 101 S HN 0.562 nan 8.310 nan 0.000 0.484 102 M N 5.503 125.147 119.600 0.075 0.000 2.055 102 M HA 0.378 4.874 4.480 0.028 0.000 0.346 102 M C -1.552 174.798 176.300 0.083 0.000 1.074 102 M CA -0.527 54.815 55.300 0.070 0.000 1.009 102 M CB 0.196 32.836 32.600 0.066 0.000 1.423 102 M HN 0.306 nan 8.290 nan 0.000 0.410 103 V N 4.692 124.592 119.914 -0.023 0.000 2.383 103 V HA 0.408 4.544 4.120 0.028 0.000 0.275 103 V C -0.299 175.801 176.094 0.008 0.000 1.036 103 V CA -0.454 61.759 62.300 -0.145 0.000 0.889 103 V CB 1.361 32.988 31.823 -0.327 0.000 0.985 103 V HN 0.812 nan 8.190 nan 0.000 0.459 104 E N 3.722 124.002 120.200 0.133 0.000 2.246 104 E HA 0.624 4.990 4.350 0.028 0.000 0.266 104 E C -0.021 176.681 176.600 0.170 0.000 0.880 104 E CA 0.233 56.706 56.400 0.121 0.000 0.762 104 E CB 1.818 31.590 29.700 0.121 0.000 1.180 104 E HN 1.061 nan 8.360 nan 0.000 0.416 105 G N 2.232 111.072 108.800 0.067 0.000 2.566 105 G HA2 -0.161 3.816 3.960 0.028 0.000 0.599 105 G HA3 -0.161 3.816 3.960 0.028 0.000 0.599 105 G C -0.590 174.293 174.900 -0.028 0.000 1.292 105 G CA -0.447 44.706 45.100 0.089 0.000 0.922 105 G HN 0.880 nan 8.290 nan 0.000 0.514 106 S N -1.221 114.508 115.700 0.048 0.000 2.537 106 S HA 0.691 5.178 4.470 0.028 0.000 0.275 106 S C 0.035 174.565 174.600 -0.117 0.000 1.272 106 S CA -0.233 57.884 58.200 -0.138 0.000 1.050 106 S CB 1.906 65.161 63.200 0.091 0.000 0.961 106 S HN 1.610 nan 8.310 nan 0.000 0.496 107 V N 2.753 122.330 119.914 -0.563 0.000 2.435 107 V HA 0.523 4.659 4.120 0.028 0.000 0.290 107 V C -0.981 174.804 176.094 -0.515 0.000 1.030 107 V CA -0.681 61.480 62.300 -0.233 0.000 0.881 107 V CB 0.447 32.216 31.823 -0.090 0.000 0.983 107 V HN 0.981 nan 8.190 nan 0.000 0.445 108 W N 2.222 123.606 121.300 0.139 0.000 2.785 108 W HA 0.687 5.362 4.660 0.026 0.000 0.333 108 W C 1.037 177.609 176.519 0.090 0.000 1.062 108 W CA 0.285 57.681 57.345 0.086 0.000 1.233 108 W CB 1.334 30.834 29.460 0.066 0.000 1.413 108 W HN 0.971 nan 8.180 nan 0.000 0.489 109 G N 1.774 110.739 108.800 0.276 0.000 2.693 109 G HA2 -0.428 3.549 3.960 0.028 0.000 0.354 109 G HA3 -0.428 3.549 3.960 0.028 0.000 0.354 109 G C 1.422 176.383 174.900 0.103 0.000 1.207 109 G CA 1.720 46.924 45.100 0.172 0.000 0.958 109 G HN 1.193 nan 8.290 nan 0.000 0.560 110 G N 0.296 108.949 108.800 -0.245 0.000 2.503 110 G HA2 0.081 4.058 3.960 0.028 0.000 0.221 110 G HA3 0.081 4.058 3.960 0.028 0.000 0.221 110 G C 2.127 177.030 174.900 0.005 0.000 1.131 110 G CA 3.050 47.961 45.100 -0.315 0.000 0.756 110 G HN 1.762 nan 8.290 nan 0.000 0.572 111 A N -0.038 122.839 122.820 0.096 0.000 2.015 111 A HA 0.159 4.495 4.320 0.028 0.000 0.219 111 A C 2.126 179.871 177.584 0.269 0.000 1.163 111 A CA 1.330 53.501 52.037 0.224 0.000 0.646 111 A CB -0.424 18.785 19.000 0.349 0.000 0.806 111 A HN 0.448 nan 8.150 nan 0.000 0.448 112 F N 0.465 120.477 119.950 0.104 0.000 2.146 112 F HA -0.126 4.420 4.527 0.031 0.000 0.298 112 F C 2.281 178.115 175.800 0.057 0.000 1.096 112 F CA 1.904 59.952 58.000 0.080 0.000 1.275 112 F CB 0.003 39.027 39.000 0.040 0.000 1.008 112 F HN 0.365 nan 8.300 nan 0.000 0.480 113 E N 0.373 120.563 120.200 -0.015 0.000 2.110 113 E HA -0.289 4.077 4.350 0.028 0.000 0.193 113 E C 2.295 178.843 176.600 -0.088 0.000 0.988 113 E CA 1.426 57.773 56.400 -0.090 0.000 0.804 113 E CB -0.237 29.540 29.700 0.129 0.000 0.745 113 E HN 0.555 nan 8.360 nan 0.000 0.458 114 M N 1.121 120.719 119.600 -0.003 0.000 2.065 114 M HA -0.199 4.297 4.480 0.028 0.000 0.259 114 M C 2.426 178.721 176.300 -0.009 0.000 1.069 114 M CA 1.962 57.269 55.300 0.011 0.000 1.110 114 M CB -0.315 32.320 32.600 0.059 0.000 1.328 114 M HN 0.281 nan 8.290 nan 0.000 0.405 115 I N -1.968 118.603 120.570 0.001 0.000 2.394 115 I HA -0.246 3.940 4.170 0.028 0.000 0.251 115 I C 2.022 178.047 176.117 -0.154 0.000 1.136 115 I CA 1.014 62.294 61.300 -0.034 0.000 1.425 115 I CB -0.644 37.349 38.000 -0.013 0.000 1.079 115 I HN 0.312 nan 8.210 nan 0.000 0.425 116 M N 2.031 121.447 119.600 -0.307 0.000 2.213 116 M HA -0.119 4.377 4.480 0.028 0.000 0.263 116 M C 2.640 178.831 176.300 -0.183 0.000 1.062 116 M CA 2.000 57.104 55.300 -0.327 0.000 1.105 116 M CB -1.188 31.125 32.600 -0.479 0.000 1.385 116 M HN 0.628 nan 8.290 nan 0.000 0.417 117 S N 0.135 115.754 115.700 -0.135 0.000 2.474 117 S HA -0.038 4.449 4.470 0.028 0.000 0.235 117 S C 1.171 175.733 174.600 -0.062 0.000 0.997 117 S CA 0.410 58.558 58.200 -0.087 0.000 0.949 117 S CB -0.634 62.529 63.200 -0.063 0.000 0.766 117 S HN 0.524 nan 8.310 nan 0.000 0.517 118 S N 1.353 117.020 115.700 -0.056 0.000 2.634 118 S HA 0.239 4.726 4.470 0.028 0.000 0.261 118 S C 0.452 175.033 174.600 -0.032 0.000 1.271 118 S CA -0.334 57.848 58.200 -0.030 0.000 0.985 118 S CB 0.396 63.591 63.200 -0.009 0.000 0.968 118 S HN 0.298 nan 8.310 nan 0.000 0.568 119 D N -0.056 120.338 120.400 -0.010 0.000 2.162 119 D HA 0.164 4.820 4.640 0.028 0.000 0.203 119 D C 0.073 176.368 176.300 -0.009 0.000 0.967 119 D CA 1.068 55.064 54.000 -0.007 0.000 0.840 119 D CB -0.246 40.561 40.800 0.013 0.000 0.972 119 D HN 0.261 nan 8.370 nan 0.000 0.482 120 L N -0.155 121.068 121.223 -0.000 0.000 2.424 120 L HA 0.434 4.791 4.340 0.028 0.000 0.258 120 L C -0.921 175.953 176.870 0.007 0.000 0.995 120 L CA -0.512 54.334 54.840 0.010 0.000 0.821 120 L CB 2.955 45.041 42.059 0.045 0.000 1.383 120 L HN -0.204 nan 8.230 nan 0.000 0.410 121 I N 2.882 123.454 120.570 0.003 0.000 2.478 121 I HA 0.496 4.682 4.170 0.028 0.000 0.287 121 I C -1.038 175.102 176.117 0.039 0.000 1.042 121 I CA -0.318 60.979 61.300 -0.005 0.000 1.067 121 I CB 1.790 39.749 38.000 -0.069 0.000 1.233 121 I HN 0.349 nan 8.210 nan 0.000 0.431 122 I N 5.458 126.074 120.570 0.076 0.000 2.406 122 I HA 0.752 4.938 4.170 0.028 0.000 0.290 122 I C -0.045 176.122 176.117 0.084 0.000 0.999 122 I CA -0.279 61.098 61.300 0.128 0.000 1.124 122 I CB 1.921 40.058 38.000 0.228 0.000 1.289 122 I HN 0.673 nan 8.210 nan 0.000 0.441 123 A N 4.480 127.343 122.820 0.071 0.000 2.527 123 A HA 0.924 5.260 4.320 0.028 0.000 0.293 123 A C -0.683 176.929 177.584 0.047 0.000 1.117 123 A CA -0.688 51.397 52.037 0.081 0.000 0.723 123 A CB 1.512 20.628 19.000 0.194 0.000 1.313 123 A HN 0.741 nan 8.150 nan 0.000 0.411 124 A N 0.381 123.227 122.820 0.043 0.000 2.371 124 A HA 0.500 4.837 4.320 0.028 0.000 0.257 124 A C 1.407 179.005 177.584 0.023 0.000 1.089 124 A CA 0.348 52.397 52.037 0.019 0.000 0.794 124 A CB -0.097 18.915 19.000 0.020 0.000 1.029 124 A HN 2.007 nan 8.150 nan 0.000 0.488 125 S N 0.679 116.381 115.700 0.004 0.000 2.465 125 S HA -0.165 4.321 4.470 0.028 0.000 0.241 125 S C 1.252 175.860 174.600 0.013 0.000 1.000 125 S CA 1.755 59.959 58.200 0.007 0.000 0.964 125 S CB -0.803 62.392 63.200 -0.009 0.000 0.763 125 S HN 1.184 nan 8.310 nan 0.000 0.512 126 T N -0.335 114.222 114.554 0.005 0.000 3.086 126 T HA 0.249 4.616 4.350 0.028 0.000 0.250 126 T C 0.835 175.513 174.700 -0.036 0.000 1.074 126 T CA 0.103 62.200 62.100 -0.006 0.000 0.988 126 T CB -0.331 68.536 68.868 -0.001 0.000 0.988 126 T HN 0.532 nan 8.240 nan 0.000 0.530 127 S N 2.242 117.912 115.700 -0.050 0.000 2.584 127 S HA 0.490 4.977 4.470 0.028 0.000 0.270 127 S C 0.215 174.619 174.600 -0.328 0.000 1.346 127 S CA -0.289 57.790 58.200 -0.201 0.000 1.018 127 S CB 0.685 63.747 63.200 -0.230 0.000 0.899 127 S HN 0.706 nan 8.310 nan 0.000 0.542 128 T N -1.172 112.966 114.554 -0.692 0.000 2.896 128 T HA 0.737 5.103 4.350 0.028 0.000 0.297 128 T C -1.233 172.735 174.700 -1.221 0.000 1.108 128 T CA -0.836 60.874 62.100 -0.650 0.000 1.004 128 T CB 0.814 69.473 68.868 -0.349 0.000 1.159 128 T HN 0.518 nan 8.240 nan 0.000 0.499 129 F N 0.750 120.470 119.950 -0.382 0.000 2.547 129 F HA 0.769 5.312 4.527 0.027 0.000 0.316 129 F C 0.326 175.717 175.800 -0.683 0.000 1.121 129 F CA -0.718 56.966 58.000 -0.526 0.000 0.911 129 F CB 2.486 41.233 39.000 -0.421 0.000 1.179 129 F HN 0.827 nan 8.300 nan 0.000 0.443 130 S N 3.391 118.696 115.700 -0.657 0.000 2.546 130 S HA 0.724 5.211 4.470 0.028 0.000 0.272 130 S C -1.563 172.801 174.600 -0.393 0.000 1.140 130 S CA -0.544 57.336 58.200 -0.534 0.000 0.920 130 S CB 1.372 64.267 63.200 -0.509 0.000 1.083 130 S HN 0.609 nan 8.310 nan 0.000 0.476 131 M N 4.484 123.906 119.600 -0.297 0.000 2.101 131 M HA 0.441 4.938 4.480 0.028 0.000 0.340 131 M C 0.593 176.889 176.300 -0.007 0.000 1.057 131 M CA -0.175 55.062 55.300 -0.105 0.000 0.984 131 M CB 1.005 33.554 32.600 -0.085 0.000 1.560 131 M HN 0.775 nan 8.290 nan 0.000 0.435 132 T N 1.457 116.062 114.554 0.085 0.000 3.132 132 T HA 0.350 4.717 4.350 0.028 0.000 0.274 132 T C -1.618 173.168 174.700 0.142 0.000 1.011 132 T CA -0.550 61.631 62.100 0.136 0.000 0.899 132 T CB -0.637 68.365 68.868 0.222 0.000 1.089 132 T HN 0.479 nan 8.240 nan 0.000 0.543 133 P HA -0.115 nan 4.420 nan 0.000 0.217 133 P C 1.879 179.247 177.300 0.113 0.000 1.148 133 P CA 1.159 64.370 63.100 0.185 0.000 0.828 133 P CB -0.365 31.471 31.700 0.227 0.000 0.783 134 V N -3.044 116.914 119.914 0.073 0.000 2.913 134 V HA -0.086 4.050 4.120 0.028 0.000 0.260 134 V C 1.903 178.009 176.094 0.019 0.000 1.098 134 V CA 1.668 63.972 62.300 0.008 0.000 1.121 134 V CB -1.605 30.226 31.823 0.014 0.000 0.714 134 V HN -0.062 nan 8.190 nan 0.000 0.487 135 N N 0.778 119.551 118.700 0.122 0.000 2.270 135 N HA 0.033 4.790 4.740 0.028 0.000 0.181 135 N C 1.295 176.992 175.510 0.312 0.000 1.016 135 N CA 1.459 54.641 53.050 0.220 0.000 0.870 135 N CB -0.217 38.390 38.487 0.200 0.000 0.979 135 N HN 0.478 nan 8.380 nan 0.000 0.431 136 L N -1.199 120.146 121.223 0.203 0.000 2.664 136 L HA 0.356 4.712 4.340 0.028 0.000 0.233 136 L C 1.111 178.083 176.870 0.169 0.000 1.113 136 L CA 0.224 55.186 54.840 0.205 0.000 0.896 136 L CB -0.080 42.020 42.059 0.069 0.000 1.163 136 L HN 0.172 nan 8.230 nan 0.000 0.497 137 G N 0.162 108.971 108.800 0.015 0.000 2.160 137 G HA2 -0.226 3.751 3.960 0.028 0.000 0.244 137 G HA3 -0.226 3.751 3.960 0.028 0.000 0.244 137 G C 0.128 175.121 174.900 0.154 0.000 1.022 137 G CA 0.159 45.212 45.100 -0.078 0.000 0.741 137 G HN 0.093 nan 8.290 nan 0.000 0.508 138 V N 1.755 121.775 119.914 0.177 0.000 2.530 138 V HA 0.430 4.567 4.120 0.028 0.000 0.282 138 V C -1.198 174.907 176.094 0.017 0.000 1.048 138 V CA -1.007 61.416 62.300 0.205 0.000 0.997 138 V CB 1.467 33.444 31.823 0.258 0.000 0.987 138 V HN 0.268 nan 8.190 nan 0.000 0.477 139 P HA 0.194 nan 4.420 nan 0.000 0.251 139 P C -0.604 176.631 177.300 -0.110 0.000 1.718 139 P CA -0.435 62.507 63.100 -0.263 0.000 1.119 139 P CB -0.135 31.206 31.700 -0.598 0.000 1.762 140 Y N 3.678 123.941 120.300 -0.061 0.000 2.788 140 Y HA -0.103 4.464 4.550 0.027 0.000 0.341 140 Y C 1.572 177.480 175.900 0.013 0.000 1.258 140 Y CA 0.741 58.848 58.100 0.013 0.000 1.503 140 Y CB 0.398 38.896 38.460 0.062 0.000 1.325 140 Y HN 0.380 nan 8.280 nan 0.000 0.614 141 N N 3.875 122.554 118.700 -0.035 0.000 2.483 141 N HA 0.014 4.771 4.740 0.028 0.000 0.269 141 N C 0.748 176.344 175.510 0.143 0.000 1.209 141 N CA -0.292 52.781 53.050 0.037 0.000 0.969 141 N CB 0.773 39.248 38.487 -0.020 0.000 1.173 141 N HN 0.832 nan 8.380 nan 0.000 0.475 142 L N 0.752 122.047 121.223 0.121 0.000 1.990 142 L HA -0.225 4.131 4.340 0.028 0.000 0.213 142 L C 2.386 179.367 176.870 0.184 0.000 1.072 142 L CA 1.352 56.277 54.840 0.142 0.000 0.755 142 L CB -0.359 41.776 42.059 0.125 0.000 0.889 142 L HN 0.394 nan 8.230 nan 0.000 0.432 143 V N -0.053 119.961 119.914 0.166 0.000 2.332 143 V HA -0.264 3.873 4.120 0.028 0.000 0.248 143 V C 2.561 178.778 176.094 0.205 0.000 1.055 143 V CA 2.041 64.454 62.300 0.189 0.000 1.038 143 V CB -1.249 30.649 31.823 0.126 0.000 0.651 143 V HN 0.629 nan 8.190 nan 0.000 0.450 144 G N -0.037 108.892 108.800 0.216 0.000 2.421 144 G HA2 -0.212 3.764 3.960 0.028 0.000 0.216 144 G HA3 -0.212 3.764 3.960 0.028 0.000 0.216 144 G C 1.471 176.598 174.900 0.379 0.000 1.171 144 G CA 0.911 46.224 45.100 0.355 0.000 0.775 144 G HN 0.377 nan 8.290 nan 0.000 0.543 145 I N 0.488 121.270 120.570 0.353 0.000 2.252 145 I HA -0.115 4.072 4.170 0.028 0.000 0.245 145 I C 2.212 178.455 176.117 0.210 0.000 1.102 145 I CA 1.254 62.680 61.300 0.209 0.000 1.385 145 I CB -1.509 36.597 38.000 0.176 0.000 1.064 145 I HN 0.363 nan 8.210 nan 0.000 0.414 146 H N 1.128 120.267 119.070 0.115 0.000 2.353 146 H HA -0.207 4.364 4.556 0.024 0.000 0.298 146 H C 1.788 177.146 175.328 0.050 0.000 1.103 146 H CA 1.409 57.514 56.048 0.096 0.000 1.293 146 H CB 0.337 30.154 29.762 0.092 0.000 1.372 146 H HN 0.282 nan 8.280 nan 0.000 0.501 147 N N 0.548 119.305 118.700 0.096 0.000 2.443 147 N HA -0.099 4.658 4.740 0.028 0.000 0.184 147 N C 1.303 176.785 175.510 -0.046 0.000 1.037 147 N CA 0.726 53.758 53.050 -0.028 0.000 0.896 147 N CB 0.006 38.492 38.487 -0.001 0.000 0.959 147 N HN 0.461 nan 8.380 nan 0.000 0.442 148 L N -0.271 120.955 121.223 0.006 0.000 2.607 148 L HA 0.154 4.511 4.340 0.028 0.000 0.228 148 L C 1.167 178.046 176.870 0.014 0.000 1.123 148 L CA 0.346 55.170 54.840 -0.027 0.000 0.890 148 L CB 0.004 42.061 42.059 -0.004 0.000 1.103 148 L HN 0.079 nan 8.230 nan 0.000 0.468 149 T N -4.688 109.906 114.554 0.067 0.000 3.134 149 T HA 0.171 4.538 4.350 0.028 0.000 0.260 149 T C 1.357 176.118 174.700 0.101 0.000 1.027 149 T CA -0.392 61.789 62.100 0.135 0.000 0.913 149 T CB 0.072 69.122 68.868 0.303 0.000 1.046 149 T HN 0.210 nan 8.240 nan 0.000 0.553 150 R N 0.650 121.159 120.500 0.014 0.000 2.362 150 R HA 0.285 4.642 4.340 0.028 0.000 0.227 150 R C 0.500 176.785 176.300 -0.024 0.000 0.905 150 R CA 0.186 56.276 56.100 -0.016 0.000 1.067 150 R CB 0.322 30.577 30.300 -0.075 0.000 1.078 150 R HN 0.457 nan 8.270 nan 0.000 0.516 151 D N 0.438 120.825 120.400 -0.022 0.000 3.099 151 D HA 0.131 4.787 4.640 0.028 0.000 0.291 151 D C 0.303 176.591 176.300 -0.021 0.000 1.209 151 D CA 0.217 54.196 54.000 -0.036 0.000 1.032 151 D CB 0.304 41.063 40.800 -0.067 0.000 1.324 151 D HN 0.084 nan 8.370 nan 0.000 0.440 152 A N 1.138 123.953 122.820 -0.007 0.000 2.282 152 A HA 0.611 4.947 4.320 0.028 0.000 0.319 152 A C 0.591 178.194 177.584 0.031 0.000 1.121 152 A CA -0.038 51.999 52.037 0.000 0.000 0.836 152 A CB 0.964 19.961 19.000 -0.005 0.000 1.146 152 A HN 0.101 nan 8.150 nan 0.000 0.494 153 G N -0.837 107.981 108.800 0.030 0.000 2.651 153 G HA2 0.369 4.345 3.960 0.028 0.000 0.260 153 G HA3 0.369 4.345 3.960 0.028 0.000 0.260 153 G C 0.459 175.425 174.900 0.110 0.000 1.216 153 G CA -0.242 44.890 45.100 0.054 0.000 0.913 153 G HN 0.483 nan 8.290 nan 0.000 0.535 154 F N -0.105 119.754 119.950 -0.152 0.000 2.043 154 F HA -0.120 4.422 4.527 0.025 0.000 0.297 154 F C 2.744 178.467 175.800 -0.129 0.000 1.121 154 F CA 2.177 60.078 58.000 -0.166 0.000 1.199 154 F CB -0.932 37.931 39.000 -0.229 0.000 0.968 154 F HN 0.645 nan 8.300 nan 0.000 0.478 155 H N -1.114 118.024 119.070 0.113 0.000 2.352 155 H HA -0.194 4.379 4.556 0.028 0.000 0.299 155 H C 2.259 177.540 175.328 -0.079 0.000 1.097 155 H CA 1.297 57.343 56.048 -0.002 0.000 1.311 155 H CB -0.115 29.662 29.762 0.026 0.000 1.377 155 H HN 0.108 nan 8.280 nan 0.000 0.504 156 I N 0.431 121.041 120.570 0.067 0.000 2.142 156 I HA -0.228 3.958 4.170 0.028 0.000 0.240 156 I C 2.443 178.507 176.117 -0.088 0.000 1.078 156 I CA 0.973 62.268 61.300 -0.008 0.000 1.343 156 I CB -0.997 37.004 38.000 -0.000 0.000 1.046 156 I HN 0.156 nan 8.210 nan 0.000 0.405 157 V N 1.224 121.074 119.914 -0.106 0.000 2.324 157 V HA -0.302 3.834 4.120 0.028 0.000 0.250 157 V C 2.558 178.455 176.094 -0.328 0.000 1.060 157 V CA 1.807 64.004 62.300 -0.171 0.000 1.042 157 V CB -0.794 30.924 31.823 -0.175 0.000 0.650 157 V HN 0.418 nan 8.190 nan 0.000 0.450 158 K N -0.297 119.834 120.400 -0.448 0.000 2.097 158 K HA -0.242 4.094 4.320 0.028 0.000 0.206 158 K C 2.243 178.380 176.600 -0.771 0.000 1.049 158 K CA 1.734 57.506 56.287 -0.859 0.000 0.933 158 K CB -0.184 31.817 32.500 -0.831 0.000 0.717 158 K HN 0.644 nan 8.250 nan 0.000 0.442 159 E N 1.415 121.413 120.200 -0.337 0.000 2.051 159 E HA -0.190 4.177 4.350 0.028 0.000 0.192 159 E C 2.037 178.550 176.600 -0.146 0.000 0.991 159 E CA 0.861 57.161 56.400 -0.167 0.000 0.799 159 E CB -0.038 29.616 29.700 -0.076 0.000 0.748 159 E HN 0.202 nan 8.360 nan 0.000 0.449 160 L N 0.653 121.774 121.223 -0.169 0.000 2.012 160 L HA -0.220 4.137 4.340 0.028 0.000 0.210 160 L C 2.648 179.443 176.870 -0.125 0.000 1.073 160 L CA 1.237 55.987 54.840 -0.149 0.000 0.748 160 L CB -0.474 41.484 42.059 -0.168 0.000 0.891 160 L HN 0.289 nan 8.230 nan 0.000 0.431 161 I N -1.326 119.142 120.570 -0.170 0.000 2.286 161 I HA -0.236 3.950 4.170 0.028 0.000 0.245 161 I C 2.370 178.559 176.117 0.120 0.000 1.104 161 I CA 1.003 62.257 61.300 -0.077 0.000 1.397 161 I CB -0.291 37.630 38.000 -0.132 0.000 1.072 161 I HN 0.083 nan 8.210 nan 0.000 0.417 162 F N 1.149 121.070 119.950 -0.049 0.000 2.259 162 F HA -0.133 4.411 4.527 0.027 0.000 0.298 162 F C 2.917 178.705 175.800 -0.020 0.000 1.088 162 F CA 1.541 59.520 58.000 -0.036 0.000 1.358 162 F CB -1.765 37.216 39.000 -0.032 0.000 1.040 162 F HN 0.199 nan 8.300 nan 0.000 0.505 163 T N -2.838 111.812 114.554 0.160 0.000 3.035 163 T HA 0.409 4.776 4.350 0.028 0.000 0.259 163 T C 1.625 176.369 174.700 0.073 0.000 1.078 163 T CA 0.644 62.802 62.100 0.096 0.000 1.132 163 T CB -0.229 68.671 68.868 0.053 0.000 0.900 163 T HN 0.319 nan 8.240 nan 0.000 0.480 164 A N 0.686 123.536 122.820 0.050 0.000 2.829 164 A HA -0.166 4.171 4.320 0.028 0.000 0.267 164 A C 0.788 178.389 177.584 0.028 0.000 1.370 164 A CA 0.847 52.910 52.037 0.044 0.000 0.900 164 A CB -2.564 16.495 19.000 0.098 0.000 1.044 164 A HN 0.673 nan 8.150 nan 0.000 0.691 165 S N 1.179 116.879 115.700 -0.001 0.000 2.601 165 S HA 0.568 5.054 4.470 0.028 0.000 0.271 165 S C -1.998 172.553 174.600 -0.082 0.000 1.305 165 S CA -0.642 57.550 58.200 -0.013 0.000 1.022 165 S CB 0.809 64.007 63.200 -0.003 0.000 0.940 165 S HN 0.476 nan 8.310 nan 0.000 0.525 166 P HA 0.413 nan 4.420 nan 0.000 0.278 166 P C -0.704 176.527 177.300 -0.115 0.000 1.238 166 P CA -0.506 62.491 63.100 -0.172 0.000 0.794 166 P CB 0.289 31.882 31.700 -0.179 0.000 0.955 167 I N -1.488 119.016 120.570 -0.110 0.000 2.646 167 I HA 0.612 4.798 4.170 0.028 0.000 0.299 167 I C 0.320 176.460 176.117 0.038 0.000 1.036 167 I CA -0.933 60.342 61.300 -0.041 0.000 1.074 167 I CB 2.211 40.175 38.000 -0.060 0.000 1.258 167 I HN 0.263 nan 8.210 nan 0.000 0.430 168 T N 1.717 116.290 114.554 0.032 0.000 2.766 168 T HA 0.446 4.813 4.350 0.028 0.000 0.295 168 T C 1.179 175.964 174.700 0.141 0.000 1.024 168 T CA -0.004 62.135 62.100 0.064 0.000 1.018 168 T CB 1.405 70.287 68.868 0.023 0.000 1.002 168 T HN 0.864 nan 8.240 nan 0.000 0.532 169 A N 0.355 123.278 122.820 0.170 0.000 1.968 169 A HA -0.018 4.319 4.320 0.028 0.000 0.217 169 A C 2.383 179.984 177.584 0.028 0.000 1.169 169 A CA 1.192 53.346 52.037 0.194 0.000 0.638 169 A CB -0.955 18.166 19.000 0.201 0.000 0.812 169 A HN 0.826 nan 8.150 nan 0.000 0.446 170 Q N -0.514 119.295 119.800 0.015 0.000 2.084 170 Q HA -0.111 4.245 4.340 0.028 0.000 0.202 170 Q C 2.198 178.177 176.000 -0.035 0.000 0.978 170 Q CA 1.891 57.684 55.803 -0.016 0.000 0.844 170 Q CB -0.311 28.421 28.738 -0.011 0.000 0.898 170 Q HN 0.720 nan 8.270 nan 0.000 0.426 171 R N 0.006 120.488 120.500 -0.030 0.000 2.073 171 R HA -0.024 4.333 4.340 0.028 0.000 0.229 171 R C 2.051 178.304 176.300 -0.079 0.000 1.120 171 R CA 1.152 57.225 56.100 -0.045 0.000 0.967 171 R CB -0.303 29.976 30.300 -0.036 0.000 0.862 171 R HN 0.276 nan 8.270 nan 0.000 0.436 172 A N 1.002 123.752 122.820 -0.116 0.000 1.940 172 A HA -0.168 4.168 4.320 0.028 0.000 0.219 172 A C 2.013 179.483 177.584 -0.190 0.000 1.176 172 A CA 1.317 53.220 52.037 -0.222 0.000 0.631 172 A CB -0.556 18.135 19.000 -0.515 0.000 0.814 172 A HN 0.405 nan 8.150 nan 0.000 0.446 173 L N -0.430 120.706 121.223 -0.146 0.000 2.027 173 L HA 0.013 4.369 4.340 0.028 0.000 0.206 173 L C 2.685 179.495 176.870 -0.100 0.000 1.074 173 L CA 2.113 56.877 54.840 -0.126 0.000 0.745 173 L CB -0.706 41.293 42.059 -0.099 0.000 0.898 173 L HN 0.314 nan 8.230 nan 0.000 0.433 174 A N -0.618 122.155 122.820 -0.078 0.000 1.940 174 A HA -0.173 4.164 4.320 0.028 0.000 0.219 174 A C 2.147 179.696 177.584 -0.057 0.000 1.176 174 A CA 2.151 54.152 52.037 -0.060 0.000 0.631 174 A CB -1.317 17.656 19.000 -0.045 0.000 0.814 174 A HN 0.543 nan 8.150 nan 0.000 0.446 175 V N -3.762 116.114 119.914 -0.064 0.000 3.573 175 V HA 0.475 4.611 4.120 0.028 0.000 0.270 175 V C 1.410 177.471 176.094 -0.055 0.000 1.221 175 V CA 1.059 63.329 62.300 -0.051 0.000 1.163 175 V CB -0.733 31.062 31.823 -0.046 0.000 0.847 175 V HN 1.548 nan 8.190 nan 0.000 0.468 176 G N 0.251 109.006 108.800 -0.075 0.000 2.179 176 G HA2 -0.248 3.729 3.960 0.028 0.000 0.220 176 G HA3 -0.248 3.729 3.960 0.028 0.000 0.220 176 G C 0.518 175.361 174.900 -0.095 0.000 0.990 176 G CA 0.353 45.406 45.100 -0.078 0.000 0.646 176 G HN 0.501 nan 8.290 nan 0.000 0.517 177 I N 0.410 120.910 120.570 -0.116 0.000 2.233 177 I HA 0.150 4.337 4.170 0.028 0.000 0.243 177 I C 1.575 177.583 176.117 -0.182 0.000 1.093 177 I CA 0.940 62.154 61.300 -0.144 0.000 1.380 177 I CB -0.123 37.786 38.000 -0.152 0.000 1.067 177 I HN 0.125 nan 8.210 nan 0.000 0.413 178 L N 0.541 121.641 121.223 -0.206 0.000 2.379 178 L HA 0.204 4.561 4.340 0.028 0.000 0.269 178 L C 0.645 177.425 176.870 -0.151 0.000 1.084 178 L CA -0.175 54.554 54.840 -0.185 0.000 0.802 178 L CB 0.939 42.878 42.059 -0.199 0.000 1.175 178 L HN 0.035 nan 8.230 nan 0.000 0.448 179 N N -0.987 117.644 118.700 -0.115 0.000 2.278 179 N HA 0.051 4.808 4.740 0.028 0.000 0.181 179 N C -0.351 174.904 175.510 -0.424 0.000 1.023 179 N CA 0.850 53.794 53.050 -0.177 0.000 0.862 179 N CB 0.313 38.805 38.487 0.009 0.000 1.003 179 N HN 0.446 nan 8.380 nan 0.000 0.431 180 H N -1.347 117.715 119.070 -0.012 0.000 3.046 180 H HA 0.424 4.997 4.556 0.027 0.000 0.361 180 H C -1.368 173.891 175.328 -0.115 0.000 1.235 180 H CA -0.670 55.339 56.048 -0.065 0.000 1.146 180 H CB 1.777 31.502 29.762 -0.061 0.000 1.859 180 H HN -0.289 nan 8.280 nan 0.000 0.548 181 V N 2.615 122.510 119.914 -0.031 0.000 2.588 181 V HA 0.474 4.611 4.120 0.028 0.000 0.304 181 V C -0.046 175.956 176.094 -0.152 0.000 1.042 181 V CA -0.753 61.508 62.300 -0.065 0.000 0.877 181 V CB 1.884 33.683 31.823 -0.039 0.000 0.996 181 V HN 0.591 nan 8.190 nan 0.000 0.425 182 V N 0.922 120.743 119.914 -0.156 0.000 3.181 182 V HA 0.722 4.858 4.120 0.028 0.000 0.308 182 V C -0.570 175.469 176.094 -0.092 0.000 1.214 182 V CA -0.960 61.225 62.300 -0.192 0.000 1.053 182 V CB 2.254 33.862 31.823 -0.358 0.000 1.069 182 V HN 0.671 nan 8.190 nan 0.000 0.441 183 E N 0.901 121.057 120.200 -0.073 0.000 2.384 183 E HA 0.130 4.496 4.350 0.028 0.000 0.266 183 E C 1.020 177.611 176.600 -0.016 0.000 1.012 183 E CA 0.548 56.928 56.400 -0.033 0.000 0.901 183 E CB 1.770 31.456 29.700 -0.024 0.000 0.967 183 E HN 0.748 nan 8.360 nan 0.000 0.435 184 V N 4.024 123.937 119.914 -0.001 0.000 2.370 184 V HA -0.301 3.835 4.120 0.028 0.000 0.252 184 V C 2.130 178.236 176.094 0.021 0.000 1.068 184 V CA 2.643 64.951 62.300 0.014 0.000 1.061 184 V CB -0.276 31.558 31.823 0.019 0.000 0.656 184 V HN 0.700 nan 8.190 nan 0.000 0.455 185 E N -0.722 119.488 120.200 0.017 0.000 2.338 185 E HA -0.200 4.166 4.350 0.028 0.000 0.197 185 E C 1.433 178.052 176.600 0.031 0.000 1.007 185 E CA 1.285 57.698 56.400 0.023 0.000 0.849 185 E CB -0.287 29.424 29.700 0.019 0.000 0.774 185 E HN 0.677 nan 8.360 nan 0.000 0.506 186 E N 0.355 120.573 120.200 0.030 0.000 2.489 186 E HA 0.090 4.457 4.350 0.028 0.000 0.204 186 E C 1.843 178.496 176.600 0.088 0.000 1.006 186 E CA -0.213 56.219 56.400 0.054 0.000 0.936 186 E CB -0.158 29.564 29.700 0.037 0.000 1.002 186 E HN 0.158 nan 8.360 nan 0.000 0.488 187 L N 2.172 123.433 121.223 0.063 0.000 1.978 187 L HA -0.234 4.123 4.340 0.028 0.000 0.218 187 L C 2.305 179.248 176.870 0.122 0.000 1.075 187 L CA 2.243 57.136 54.840 0.089 0.000 0.767 187 L CB -0.405 41.690 42.059 0.061 0.000 0.890 187 L HN 0.122 nan 8.230 nan 0.000 0.434 188 E N -0.993 119.256 120.200 0.083 0.000 2.058 188 E HA -0.317 4.050 4.350 0.028 0.000 0.194 188 E C 1.901 178.541 176.600 0.067 0.000 0.997 188 E CA 1.775 58.213 56.400 0.065 0.000 0.801 188 E CB -0.200 29.527 29.700 0.045 0.000 0.746 188 E HN 0.726 nan 8.360 nan 0.000 0.450 189 D N -0.903 119.548 120.400 0.084 0.000 2.097 189 D HA -0.178 4.479 4.640 0.028 0.000 0.195 189 D C 1.803 178.148 176.300 0.076 0.000 0.989 189 D CA 1.170 55.217 54.000 0.078 0.000 0.827 189 D CB -0.226 40.622 40.800 0.079 0.000 0.966 189 D HN 0.227 nan 8.370 nan 0.000 0.456 190 F N 0.694 120.631 119.950 -0.022 0.000 2.102 190 F HA -0.172 4.371 4.527 0.027 0.000 0.298 190 F C 2.324 178.087 175.800 -0.062 0.000 1.105 190 F CA 1.729 59.699 58.000 -0.051 0.000 1.239 190 F CB -0.732 38.230 39.000 -0.063 0.000 0.991 190 F HN -0.079 nan 8.300 nan 0.000 0.474 191 T N 1.529 116.129 114.554 0.077 0.000 2.708 191 T HA -0.195 4.171 4.350 0.028 0.000 0.266 191 T C 2.139 176.752 174.700 -0.145 0.000 1.037 191 T CA 1.820 63.907 62.100 -0.022 0.000 1.146 191 T CB -0.596 68.313 68.868 0.069 0.000 0.865 191 T HN 0.237 nan 8.240 nan 0.000 0.435 192 L N 0.649 121.797 121.223 -0.126 0.000 2.046 192 L HA -0.155 4.201 4.340 0.028 0.000 0.208 192 L C 2.961 179.675 176.870 -0.259 0.000 1.077 192 L CA 1.385 56.082 54.840 -0.238 0.000 0.747 192 L CB -0.561 41.416 42.059 -0.138 0.000 0.896 192 L HN 0.316 nan 8.230 nan 0.000 0.432 193 Q N -0.718 119.001 119.800 -0.135 0.000 2.061 193 Q HA -0.301 4.056 4.340 0.028 0.000 0.204 193 Q C 2.286 178.213 176.000 -0.122 0.000 0.984 193 Q CA 2.098 57.858 55.803 -0.071 0.000 0.846 193 Q CB -0.218 28.424 28.738 -0.160 0.000 0.902 193 Q HN 0.492 nan 8.270 nan 0.000 0.421 194 M N -0.055 119.375 119.600 -0.283 0.000 2.117 194 M HA -0.168 4.329 4.480 0.028 0.000 0.262 194 M C 2.080 178.336 176.300 -0.073 0.000 1.065 194 M CA 1.639 56.812 55.300 -0.212 0.000 1.114 194 M CB -0.090 32.325 32.600 -0.309 0.000 1.361 194 M HN 0.239 nan 8.290 nan 0.000 0.408 195 A N -0.228 122.506 122.820 -0.144 0.000 1.902 195 A HA -0.223 4.114 4.320 0.028 0.000 0.217 195 A C 1.823 179.355 177.584 -0.087 0.000 1.181 195 A CA 1.804 53.761 52.037 -0.133 0.000 0.623 195 A CB -1.233 17.642 19.000 -0.209 0.000 0.818 195 A HN 0.664 nan 8.150 nan 0.000 0.443 196 H N -1.667 117.404 119.070 0.001 0.000 2.387 196 H HA -0.143 4.429 4.556 0.028 0.000 0.299 196 H C 2.025 177.357 175.328 0.008 0.000 1.090 196 H CA 1.854 57.904 56.048 0.003 0.000 1.332 196 H CB -0.650 29.112 29.762 -0.001 0.000 1.386 196 H HN 0.846 nan 8.280 nan 0.000 0.516 197 H N 0.717 119.823 119.070 0.058 0.000 2.290 197 H HA -0.072 4.500 4.556 0.027 0.000 0.298 197 H C 2.378 177.709 175.328 0.005 0.000 1.087 197 H CA 1.775 57.831 56.048 0.012 0.000 1.291 197 H CB -0.344 29.398 29.762 -0.032 0.000 1.369 197 H HN 0.162 nan 8.280 nan 0.000 0.492 198 I N -0.179 120.424 120.570 0.056 0.000 2.264 198 I HA -0.264 3.923 4.170 0.028 0.000 0.248 198 I C 2.097 178.188 176.117 -0.042 0.000 1.111 198 I CA 1.410 62.709 61.300 -0.002 0.000 1.382 198 I CB -0.245 37.778 38.000 0.038 0.000 1.060 198 I HN 0.258 nan 8.210 nan 0.000 0.418 199 S N 0.185 115.878 115.700 -0.011 0.000 2.537 199 S HA -0.105 4.381 4.470 0.028 0.000 0.240 199 S C 1.592 176.175 174.600 -0.027 0.000 0.981 199 S CA 0.827 59.028 58.200 0.001 0.000 0.948 199 S CB -0.193 63.036 63.200 0.048 0.000 0.759 199 S HN 0.401 nan 8.310 nan 0.000 0.531 200 E N 0.756 120.907 120.200 -0.082 0.000 2.447 200 E HA 0.128 4.495 4.350 0.028 0.000 0.195 200 E C 0.455 176.992 176.600 -0.105 0.000 1.028 200 E CA 0.356 56.697 56.400 -0.099 0.000 0.876 200 E CB 0.219 29.830 29.700 -0.148 0.000 0.885 200 E HN 0.378 nan 8.360 nan 0.000 0.500 201 K N 0.655 120.990 120.400 -0.108 0.000 2.117 201 K HA 0.392 4.728 4.320 0.028 0.000 0.240 201 K C 0.185 176.756 176.600 -0.047 0.000 1.031 201 K CA -0.476 55.763 56.287 -0.080 0.000 0.909 201 K CB 0.384 32.839 32.500 -0.074 0.000 1.097 201 K HN -0.115 nan 8.250 nan 0.000 0.492 202 A N 2.872 125.671 122.820 -0.036 0.000 2.444 202 A HA 0.171 4.508 4.320 0.028 0.000 0.287 202 A C -1.325 176.244 177.584 -0.025 0.000 1.195 202 A CA -1.045 50.975 52.037 -0.028 0.000 0.858 202 A CB -0.263 18.724 19.000 -0.023 0.000 1.117 202 A HN 0.360 nan 8.150 nan 0.000 0.521 203 P HA -0.180 nan 4.420 nan 0.000 0.216 203 P C 1.435 178.716 177.300 -0.032 0.000 1.153 203 P CA 1.050 64.133 63.100 -0.027 0.000 0.848 203 P CB 0.037 31.720 31.700 -0.029 0.000 0.787 204 L N -0.954 120.250 121.223 -0.031 0.000 2.141 204 L HA -0.090 4.266 4.340 0.028 0.000 0.209 204 L C 2.666 179.520 176.870 -0.027 0.000 1.094 204 L CA 1.476 56.297 54.840 -0.032 0.000 0.763 204 L CB -1.130 40.913 42.059 -0.028 0.000 0.908 204 L HN -0.041 nan 8.230 nan 0.000 0.437 205 A N 0.277 123.084 122.820 -0.022 0.000 1.897 205 A HA -0.091 4.246 4.320 0.028 0.000 0.215 205 A C 2.206 179.780 177.584 -0.016 0.000 1.181 205 A CA 0.992 53.018 52.037 -0.017 0.000 0.620 205 A CB -0.445 18.546 19.000 -0.014 0.000 0.821 205 A HN 0.286 nan 8.150 nan 0.000 0.443 206 I N -0.127 120.433 120.570 -0.017 0.000 2.226 206 I HA -0.290 3.897 4.170 0.028 0.000 0.245 206 I C 2.969 179.076 176.117 -0.017 0.000 1.100 206 I CA 1.017 62.310 61.300 -0.012 0.000 1.374 206 I CB -0.252 37.743 38.000 -0.009 0.000 1.057 206 I HN 0.367 nan 8.210 nan 0.000 0.413 207 A N 0.003 122.806 122.820 -0.029 0.000 1.883 207 A HA -0.209 4.127 4.320 0.028 0.000 0.217 207 A C 2.511 180.076 177.584 -0.031 0.000 1.186 207 A CA 2.043 54.056 52.037 -0.040 0.000 0.624 207 A CB -1.114 17.849 19.000 -0.062 0.000 0.822 207 A HN 0.288 nan 8.150 nan 0.000 0.444 208 V N 0.063 119.961 119.914 -0.026 0.000 2.427 208 V HA -0.191 3.946 4.120 0.028 0.000 0.248 208 V C 2.273 178.358 176.094 -0.015 0.000 1.051 208 V CA 2.043 64.331 62.300 -0.021 0.000 1.048 208 V CB -0.384 31.428 31.823 -0.018 0.000 0.666 208 V HN 0.572 nan 8.190 nan 0.000 0.456 209 I N -0.053 120.509 120.570 -0.013 0.000 2.252 209 I HA -0.231 3.955 4.170 0.028 0.000 0.245 209 I C 2.513 178.624 176.117 -0.010 0.000 1.102 209 I CA 1.989 63.283 61.300 -0.010 0.000 1.385 209 I CB -0.468 37.528 38.000 -0.007 0.000 1.064 209 I HN 0.316 nan 8.210 nan 0.000 0.414 210 K N 1.219 121.613 120.400 -0.010 0.000 2.063 210 K HA -0.282 4.054 4.320 0.028 0.000 0.208 210 K C 2.073 178.667 176.600 -0.011 0.000 1.048 210 K CA 2.012 58.295 56.287 -0.007 0.000 0.928 210 K CB -0.033 32.467 32.500 -0.000 0.000 0.713 210 K HN 0.097 nan 8.250 nan 0.000 0.442 211 E N 0.933 121.125 120.200 -0.013 0.000 2.152 211 E HA -0.150 4.217 4.350 0.028 0.000 0.192 211 E C 1.506 178.099 176.600 -0.012 0.000 0.983 211 E CA 1.455 57.848 56.400 -0.012 0.000 0.818 211 E CB 0.097 29.788 29.700 -0.015 0.000 0.758 211 E HN 0.407 nan 8.360 nan 0.000 0.467 212 E N -0.054 120.139 120.200 -0.012 0.000 2.047 212 E HA -0.143 4.224 4.350 0.028 0.000 0.191 212 E C 2.147 178.738 176.600 -0.014 0.000 0.987 212 E CA 1.166 57.560 56.400 -0.010 0.000 0.799 212 E CB -0.136 29.560 29.700 -0.008 0.000 0.752 212 E HN 0.298 nan 8.360 nan 0.000 0.449 213 L N 0.606 121.819 121.223 -0.018 0.000 2.079 213 L HA -0.206 4.151 4.340 0.028 0.000 0.210 213 L C 2.747 179.594 176.870 -0.039 0.000 1.081 213 L CA 1.131 55.955 54.840 -0.026 0.000 0.752 213 L CB -0.358 41.685 42.059 -0.026 0.000 0.896 213 L HN 0.085 nan 8.230 nan 0.000 0.433 214 R N -0.154 120.326 120.500 -0.033 0.000 2.073 214 R HA -0.151 4.206 4.340 0.028 0.000 0.234 214 R C 2.270 178.547 176.300 -0.039 0.000 1.134 214 R CA 1.601 57.676 56.100 -0.041 0.000 0.952 214 R CB -0.231 30.055 30.300 -0.025 0.000 0.850 214 R HN 0.138 nan 8.270 nan 0.000 0.433 215 V N 1.372 121.273 119.914 -0.021 0.000 2.343 215 V HA -0.247 3.890 4.120 0.028 0.000 0.247 215 V C 2.359 178.445 176.094 -0.012 0.000 1.051 215 V CA 1.673 63.967 62.300 -0.009 0.000 1.036 215 V CB -0.310 31.514 31.823 0.000 0.000 0.654 215 V HN 0.346 nan 8.190 nan 0.000 0.451 216 L N 0.103 121.315 121.223 -0.019 0.000 2.083 216 L HA -0.086 4.270 4.340 0.028 0.000 0.209 216 L C 2.586 179.424 176.870 -0.054 0.000 1.083 216 L CA 1.697 56.526 54.840 -0.017 0.000 0.752 216 L CB -1.052 40.998 42.059 -0.014 0.000 0.899 216 L HN 0.469 nan 8.230 nan 0.000 0.433 217 G N -0.689 108.055 108.800 -0.092 0.000 2.448 217 G HA2 -0.182 3.794 3.960 0.028 0.000 0.219 217 G HA3 -0.182 3.794 3.960 0.028 0.000 0.219 217 G C 1.413 176.158 174.900 -0.259 0.000 1.127 217 G CA 0.336 45.324 45.100 -0.187 0.000 0.766 217 G HN 0.358 nan 8.290 nan 0.000 0.552 218 E N 0.661 120.786 120.200 -0.125 0.000 2.385 218 E HA 0.113 4.480 4.350 0.028 0.000 0.194 218 E C 2.118 178.784 176.600 0.111 0.000 1.013 218 E CA 0.402 56.792 56.400 -0.017 0.000 0.866 218 E CB 0.039 29.750 29.700 0.018 0.000 0.832 218 E HN 0.333 nan 8.360 nan 0.000 0.500 219 A N 1.774 124.629 122.820 0.058 0.000 2.088 219 A HA -0.080 4.257 4.320 0.028 0.000 0.218 219 A C -0.183 177.560 177.584 0.264 0.000 1.420 219 A CA 0.278 52.390 52.037 0.124 0.000 1.371 219 A CB -1.311 17.741 19.000 0.087 0.000 0.788 219 A HN 0.216 nan 8.150 nan 0.000 0.575 220 H N 0.996 120.167 119.070 0.167 0.000 2.690 220 H HA 0.284 4.858 4.556 0.029 0.000 0.280 220 H C 0.287 175.663 175.328 0.080 0.000 1.138 220 H CA -0.107 55.995 56.048 0.090 0.000 1.241 220 H CB 0.867 30.636 29.762 0.011 0.000 1.394 220 H HN 0.466 nan 8.280 nan 0.000 0.489 221 T N 1.856 116.517 114.554 0.179 0.000 2.929 221 T HA 0.607 4.974 4.350 0.028 0.000 0.284 221 T C 0.073 174.805 174.700 0.053 0.000 1.014 221 T CA -0.943 61.244 62.100 0.146 0.000 1.051 221 T CB 1.918 70.862 68.868 0.127 0.000 1.028 221 T HN 0.615 nan 8.240 nan 0.000 0.485 222 M N 0.675 120.281 119.600 0.010 0.000 2.683 222 M HA 0.610 5.107 4.480 0.028 0.000 0.274 222 M C -1.430 174.557 176.300 -0.522 0.000 1.272 222 M CA -1.193 53.960 55.300 -0.244 0.000 0.833 222 M CB 1.883 34.310 32.600 -0.287 0.000 1.708 222 M HN 0.664 nan 8.290 nan 0.000 0.463 223 N N 0.495 118.878 118.700 -0.528 0.000 2.463 223 N HA 0.352 5.108 4.740 0.028 0.000 0.270 223 N C -0.014 175.011 175.510 -0.808 0.000 1.205 223 N CA -0.305 52.459 53.050 -0.475 0.000 0.974 223 N CB 0.826 39.182 38.487 -0.218 0.000 1.197 223 N HN 0.728 nan 8.380 nan 0.000 0.504 224 S N -0.726 114.768 115.700 -0.342 0.000 2.383 224 S HA -0.200 4.286 4.470 0.028 0.000 0.229 224 S C 1.144 175.720 174.600 -0.040 0.000 1.030 224 S CA 1.160 59.352 58.200 -0.013 0.000 1.002 224 S CB -0.477 62.816 63.200 0.155 0.000 0.829 224 S HN 0.769 nan 8.310 nan 0.000 0.467 225 D N 0.915 121.253 120.400 -0.102 0.000 2.117 225 D HA -0.144 4.512 4.640 0.028 0.000 0.197 225 D C 1.846 178.103 176.300 -0.070 0.000 0.987 225 D CA 0.974 54.940 54.000 -0.057 0.000 0.829 225 D CB 0.029 40.797 40.800 -0.054 0.000 0.961 225 D HN 0.243 nan 8.370 nan 0.000 0.460 226 E N -0.023 120.075 120.200 -0.169 0.000 2.051 226 E HA -0.150 4.217 4.350 0.028 0.000 0.192 226 E C 2.328 178.903 176.600 -0.041 0.000 0.991 226 E CA 0.637 56.953 56.400 -0.139 0.000 0.799 226 E CB -0.601 28.965 29.700 -0.223 0.000 0.748 226 E HN 0.500 nan 8.360 nan 0.000 0.449 227 F N 1.510 121.464 119.950 0.007 0.000 2.102 227 F HA -0.144 4.405 4.527 0.037 0.000 0.298 227 F C 2.459 178.264 175.800 0.009 0.000 1.105 227 F CA 0.958 58.965 58.000 0.011 0.000 1.239 227 F CB -0.405 38.602 39.000 0.012 0.000 0.991 227 F HN 0.012 nan 8.300 nan 0.000 0.474 228 E N 0.152 120.477 120.200 0.207 0.000 2.153 228 E HA -0.226 4.141 4.350 0.028 0.000 0.194 228 E C 2.222 178.865 176.600 0.071 0.000 0.988 228 E CA 0.777 57.247 56.400 0.117 0.000 0.811 228 E CB -0.258 29.495 29.700 0.089 0.000 0.746 228 E HN 0.366 nan 8.360 nan 0.000 0.466 229 R N 0.679 121.211 120.500 0.053 0.000 2.075 229 R HA -0.120 4.236 4.340 0.028 0.000 0.232 229 R C 2.188 178.510 176.300 0.035 0.000 1.126 229 R CA 0.904 57.022 56.100 0.030 0.000 0.963 229 R CB 0.028 30.334 30.300 0.010 0.000 0.858 229 R HN 0.086 nan 8.270 nan 0.000 0.435 230 I N 1.610 122.212 120.570 0.054 0.000 2.226 230 I HA -0.284 3.903 4.170 0.028 0.000 0.245 230 I C 2.569 178.712 176.117 0.042 0.000 1.100 230 I CA 1.428 62.759 61.300 0.051 0.000 1.374 230 I CB -1.382 36.666 38.000 0.080 0.000 1.057 230 I HN 0.412 nan 8.210 nan 0.000 0.413 231 Q N 0.912 120.749 119.800 0.062 0.000 2.096 231 Q HA -0.184 4.173 4.340 0.028 0.000 0.204 231 Q C 2.206 178.227 176.000 0.035 0.000 0.982 231 Q CA 2.206 58.041 55.803 0.052 0.000 0.850 231 Q CB -0.403 28.375 28.738 0.065 0.000 0.901 231 Q HN 0.488 nan 8.270 nan 0.000 0.422 232 G N 0.779 109.598 108.800 0.031 0.000 2.418 232 G HA2 -0.257 3.719 3.960 0.028 0.000 0.217 232 G HA3 -0.257 3.719 3.960 0.028 0.000 0.217 232 G C 1.391 176.294 174.900 0.005 0.000 1.158 232 G CA 0.958 46.071 45.100 0.021 0.000 0.771 232 G HN 0.326 nan 8.290 nan 0.000 0.545 233 M N -0.141 119.458 119.600 -0.002 0.000 2.117 233 M HA -0.028 4.469 4.480 0.028 0.000 0.262 233 M C 2.823 179.087 176.300 -0.060 0.000 1.065 233 M CA 1.247 56.533 55.300 -0.023 0.000 1.114 233 M CB -0.224 32.364 32.600 -0.020 0.000 1.361 233 M HN 0.145 nan 8.290 nan 0.000 0.408 234 R N -0.522 119.937 120.500 -0.068 0.000 2.091 234 R HA -0.168 4.189 4.340 0.028 0.000 0.238 234 R C 2.293 178.490 176.300 -0.171 0.000 1.136 234 R CA 1.517 57.516 56.100 -0.168 0.000 0.959 234 R CB -0.492 29.735 30.300 -0.123 0.000 0.856 234 R HN 0.356 nan 8.270 nan 0.000 0.437 235 R N 0.655 121.149 120.500 -0.009 0.000 2.083 235 R HA -0.140 4.217 4.340 0.028 0.000 0.237 235 R C 2.257 178.571 176.300 0.023 0.000 1.137 235 R CA 1.603 57.745 56.100 0.070 0.000 0.951 235 R CB -0.289 30.045 30.300 0.058 0.000 0.851 235 R HN 0.253 nan 8.270 nan 0.000 0.434 236 A N -0.030 122.784 122.820 -0.010 0.000 1.940 236 A HA -0.128 4.209 4.320 0.028 0.000 0.219 236 A C 2.215 179.782 177.584 -0.028 0.000 1.176 236 A CA 1.686 53.719 52.037 -0.006 0.000 0.631 236 A CB -0.443 18.553 19.000 -0.007 0.000 0.814 236 A HN 0.242 nan 8.150 nan 0.000 0.446 237 V N -1.799 118.048 119.914 -0.113 0.000 2.379 237 V HA -0.254 3.883 4.120 0.028 0.000 0.245 237 V C 2.260 178.233 176.094 -0.202 0.000 1.044 237 V CA 1.669 63.868 62.300 -0.168 0.000 1.036 237 V CB -1.031 30.628 31.823 -0.272 0.000 0.664 237 V HN 0.702 nan 8.190 nan 0.000 0.453 238 Y N 0.168 120.296 120.300 -0.288 0.000 2.274 238 Y HA -0.197 4.368 4.550 0.026 0.000 0.290 238 Y C 2.304 178.073 175.900 -0.218 0.000 1.145 238 Y CA 1.008 58.785 58.100 -0.538 0.000 1.203 238 Y CB 0.071 38.285 38.460 -0.409 0.000 0.984 238 Y HN 0.309 nan 8.280 nan 0.000 0.533 239 D N -0.337 120.114 120.400 0.085 0.000 2.340 239 D HA -0.018 4.638 4.640 0.028 0.000 0.220 239 D C 0.848 177.229 176.300 0.135 0.000 1.039 239 D CA 0.372 54.437 54.000 0.108 0.000 0.866 239 D CB -0.079 40.766 40.800 0.075 0.000 0.913 239 D HN 0.181 nan 8.370 nan 0.000 0.523 240 S N 0.237 116.026 115.700 0.148 0.000 2.614 240 S HA 0.121 4.608 4.470 0.028 0.000 0.265 240 S C 1.301 176.024 174.600 0.205 0.000 1.303 240 S CA -0.579 57.721 58.200 0.167 0.000 1.000 240 S CB 1.798 65.079 63.200 0.134 0.000 0.935 240 S HN -0.097 nan 8.310 nan 0.000 0.551 241 E N 1.081 121.388 120.200 0.178 0.000 2.072 241 E HA -0.130 4.237 4.350 0.028 0.000 0.191 241 E C 1.324 178.009 176.600 0.143 0.000 0.985 241 E CA 1.146 57.633 56.400 0.144 0.000 0.801 241 E CB -0.617 29.145 29.700 0.103 0.000 0.750 241 E HN 0.710 nan 8.360 nan 0.000 0.452 242 D N 0.307 120.797 120.400 0.149 0.000 2.158 242 D HA -0.179 4.477 4.640 0.028 0.000 0.197 242 D C 1.754 178.244 176.300 0.318 0.000 0.995 242 D CA 0.816 54.973 54.000 0.261 0.000 0.846 242 D CB -0.375 40.541 40.800 0.194 0.000 0.941 242 D HN 0.212 nan 8.370 nan 0.000 0.456 243 Y N 1.312 121.695 120.300 0.139 0.000 2.200 243 Y HA -0.199 4.368 4.550 0.028 0.000 0.290 243 Y C 2.163 178.157 175.900 0.157 0.000 1.137 243 Y CA 1.410 59.596 58.100 0.143 0.000 1.163 243 Y CB -0.076 38.465 38.460 0.136 0.000 0.988 243 Y HN -0.112 nan 8.280 nan 0.000 0.518 244 Q N 0.217 120.074 119.800 0.095 0.000 2.079 244 Q HA -0.214 4.142 4.340 0.028 0.000 0.200 244 Q C 2.201 178.193 176.000 -0.013 0.000 0.974 244 Q CA 1.837 57.639 55.803 -0.002 0.000 0.840 244 Q CB -0.511 28.269 28.738 0.070 0.000 0.898 244 Q HN 0.590 nan 8.270 nan 0.000 0.430 245 E N 0.234 120.461 120.200 0.045 0.000 2.110 245 E HA -0.125 4.242 4.350 0.028 0.000 0.193 245 E C 1.924 178.529 176.600 0.008 0.000 0.988 245 E CA 1.603 58.008 56.400 0.008 0.000 0.804 245 E CB -0.654 29.035 29.700 -0.017 0.000 0.745 245 E HN 0.352 nan 8.360 nan 0.000 0.458 246 G N 0.155 109.048 108.800 0.155 0.000 2.402 246 G HA2 -0.203 3.774 3.960 0.028 0.000 0.216 246 G HA3 -0.203 3.774 3.960 0.028 0.000 0.216 246 G C 1.478 176.436 174.900 0.097 0.000 1.162 246 G CA 1.059 46.298 45.100 0.231 0.000 0.777 246 G HN 0.172 nan 8.290 nan 0.000 0.539 247 M N 0.846 120.419 119.600 -0.044 0.000 2.099 247 M HA -0.014 4.483 4.480 0.028 0.000 0.262 247 M C 2.188 178.533 176.300 0.076 0.000 1.067 247 M CA 0.957 56.240 55.300 -0.029 0.000 1.124 247 M CB -1.570 30.916 32.600 -0.190 0.000 1.353 247 M HN 0.324 nan 8.290 nan 0.000 0.410 248 N N 0.471 119.181 118.700 0.015 0.000 2.058 248 N HA -0.116 4.640 4.740 0.028 0.000 0.191 248 N C 1.786 177.302 175.510 0.010 0.000 1.037 248 N CA 1.358 54.413 53.050 0.009 0.000 0.848 248 N CB -0.172 38.306 38.487 -0.016 0.000 1.021 248 N HN 0.342 nan 8.380 nan 0.000 0.422 249 A N 0.886 123.707 122.820 0.002 0.000 1.948 249 A HA -0.209 4.128 4.320 0.028 0.000 0.220 249 A C 1.974 179.569 177.584 0.019 0.000 1.177 249 A CA 1.227 53.252 52.037 -0.019 0.000 0.636 249 A CB -0.951 18.010 19.000 -0.065 0.000 0.815 249 A HN 0.448 nan 8.150 nan 0.000 0.449 250 F N 0.472 120.400 119.950 -0.036 0.000 2.084 250 F HA -0.128 4.416 4.527 0.029 0.000 0.296 250 F C 1.952 177.732 175.800 -0.033 0.000 1.111 250 F CA 1.882 59.868 58.000 -0.023 0.000 1.224 250 F CB -0.221 38.779 39.000 -0.001 0.000 0.991 250 F HN 0.144 nan 8.300 nan 0.000 0.471 251 L N 0.011 121.217 121.223 -0.030 0.000 2.046 251 L HA -0.206 4.150 4.340 0.028 0.000 0.208 251 L C 2.100 178.867 176.870 -0.173 0.000 1.077 251 L CA 1.645 56.413 54.840 -0.120 0.000 0.747 251 L CB -0.754 41.318 42.059 0.021 0.000 0.896 251 L HN 0.150 nan 8.230 nan 0.000 0.432 252 E N 0.325 120.455 120.200 -0.118 0.000 2.511 252 E HA -0.088 4.279 4.350 0.028 0.000 0.196 252 E C 0.016 176.534 176.600 -0.137 0.000 1.066 252 E CA 0.010 56.346 56.400 -0.106 0.000 0.871 252 E CB 0.095 29.753 29.700 -0.071 0.000 0.863 252 E HN 0.157 nan 8.360 nan 0.000 0.520 253 K N 0.508 120.783 120.400 -0.207 0.000 3.278 253 K HA -0.269 4.068 4.320 0.028 0.000 0.270 253 K C -0.554 175.970 176.600 -0.126 0.000 0.955 253 K CA 0.845 57.008 56.287 -0.208 0.000 0.723 253 K CB -1.457 30.919 32.500 -0.206 0.000 1.382 253 K HN 0.253 nan 8.250 nan 0.000 0.461 254 R N -1.156 119.285 120.500 -0.099 0.000 2.799 254 R HA 0.449 4.806 4.340 0.028 0.000 0.270 254 R C -1.128 175.133 176.300 -0.065 0.000 1.010 254 R CA -1.370 54.685 56.100 -0.075 0.000 0.916 254 R CB 1.161 31.417 30.300 -0.073 0.000 1.228 254 R HN -0.101 nan 8.270 nan 0.000 0.469 255 K N 2.042 122.403 120.400 -0.064 0.000 2.379 255 K HA 0.196 4.533 4.320 0.028 0.000 0.284 255 K C -1.990 174.524 176.600 -0.143 0.000 1.044 255 K CA -1.360 54.884 56.287 -0.073 0.000 0.974 255 K CB 0.578 33.046 32.500 -0.054 0.000 0.962 255 K HN 0.423 nan 8.250 nan 0.000 0.474 256 P HA 0.015 nan 4.420 nan 0.000 0.274 256 P C -1.014 175.950 177.300 -0.560 0.000 1.237 256 P CA -0.343 62.475 63.100 -0.470 0.000 0.793 256 P CB 0.559 31.766 31.700 -0.821 0.000 0.977 257 N N 2.015 120.377 118.700 -0.563 0.000 2.696 257 N HA 0.200 4.957 4.740 0.028 0.000 0.246 257 N C -1.085 174.207 175.510 -0.362 0.000 1.057 257 N CA -0.391 52.438 53.050 -0.370 0.000 0.867 257 N CB 0.145 38.522 38.487 -0.184 0.000 1.141 257 N HN 0.196 nan 8.380 nan 0.000 0.517 258 F N 1.480 121.414 119.950 -0.026 0.000 2.443 258 F HA 0.093 4.637 4.527 0.028 0.000 0.353 258 F C 1.750 177.510 175.800 -0.067 0.000 1.101 258 F CA -0.557 57.417 58.000 -0.043 0.000 1.226 258 F CB 1.273 40.258 39.000 -0.024 0.000 1.140 258 F HN 0.230 nan 8.300 nan 0.000 0.557 259 V N -0.140 119.826 119.914 0.087 0.000 3.432 259 V HA 0.481 4.618 4.120 0.028 0.000 0.298 259 V C 0.906 176.967 176.094 -0.055 0.000 1.464 259 V CA 0.258 62.535 62.300 -0.040 0.000 1.046 259 V CB 0.221 31.944 31.823 -0.168 0.000 0.887 259 V HN 1.157 nan 8.190 nan 0.000 0.441 260 G N 1.390 110.176 108.800 -0.022 0.000 2.132 260 G HA2 -0.207 3.770 3.960 0.028 0.000 0.234 260 G HA3 -0.207 3.770 3.960 0.028 0.000 0.234 260 G C 0.000 174.941 174.900 0.068 0.000 0.989 260 G CA 1.032 46.140 45.100 0.012 0.000 0.676 260 G HN 1.751 nan 8.290 nan 0.000 0.522 261 H N 0.000 119.108 119.070 0.063 0.000 2.539 261 H HA 0.000 4.572 4.556 0.027 0.000 0.296 261 H CA 0.000 56.081 56.048 0.055 0.000 1.023 261 H CB 0.000 29.788 29.762 0.043 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496