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 1ytu_1_B DATA FIRST_RESID 3 DATA SEQUENCE EYKIVENGLT YRIGNGASVP ISNTGELIKG LRNYGPYEVP SLKYNQIALI DATA SEQUENCE HNNQFSSLIN QLKSQISSKI DEVWHIHNIN ISEFIYDSPH FDSIKSQVDN DATA SEQUENCE AIDTGVDGIX LVLPEYNTPL YYKLKSYLIN SIPSQFXRYD ILSNRNLTFY DATA SEQUENCE VDNLLVQFVS KLGGKPWILN VDPEKGSDII IGTGATRIDN VNLFCFAXVF DATA SEQUENCE KKDGTXLWNE ISPIVTSSEY LTYLKSTIKK VVYGFKKSNP DWDVEKLTLH DATA SEQUENCE VSGKRPKXKD GETKILKETV EELKKQEXVS RDVKYAILHL NETHPFWVXG DATA SEQUENCE DPNNRFHPYE GTKVKLSSKR YLLTLLQPYL KRNGLEXVTP IKPLSVEIVS DATA SEQUENCE DNWTSEEYYH NVHEILDEIY YLSKXNWRGF RSRNLPVTVN YPKLVAGIIA DATA SEQUENCE NVNRYGGYPI NPEGNRSLQT NPWFL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.327 176.600 -0.454 0.000 1.382 3 E CA 0.000 56.248 56.400 -0.253 0.000 0.976 3 E CB 0.000 29.615 29.700 -0.142 0.000 0.812 4 Y N 2.633 122.776 120.300 -0.262 0.000 2.327 4 Y HA 0.463 5.012 4.550 -0.001 0.000 0.325 4 Y C -0.138 175.614 175.900 -0.248 0.000 0.999 4 Y CA -0.636 57.212 58.100 -0.420 0.000 1.195 4 Y CB 1.833 39.635 38.460 -1.098 0.000 1.132 4 Y HN 0.215 nan 8.280 nan 0.000 0.455 5 K N 3.785 124.263 120.400 0.130 0.000 2.443 5 K HA 0.736 5.056 4.320 -0.001 0.000 0.251 5 K C -1.433 175.313 176.600 0.245 0.000 0.972 5 K CA -0.951 55.449 56.287 0.189 0.000 0.833 5 K CB 2.976 35.515 32.500 0.065 0.000 1.317 5 K HN 0.482 nan 8.250 nan 0.000 0.441 6 I N 1.621 122.302 120.570 0.184 0.000 2.498 6 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 6 I C -0.178 175.927 176.117 -0.019 0.000 1.032 6 I CA -1.237 60.117 61.300 0.090 0.000 1.073 6 I CB 2.071 40.138 38.000 0.111 0.000 1.251 6 I HN 0.228 nan 8.210 nan 0.000 0.426 7 V N 5.186 125.021 119.914 -0.131 0.000 2.814 7 V HA -0.059 4.061 4.120 -0.001 0.000 0.307 7 V C 0.614 176.656 176.094 -0.088 0.000 1.089 7 V CA -0.059 62.146 62.300 -0.159 0.000 1.212 7 V CB -0.215 31.385 31.823 -0.371 0.000 0.912 7 V HN 0.736 nan 8.190 nan 0.000 0.497 8 E N 2.949 123.149 120.200 -0.001 0.000 2.405 8 E HA 0.229 4.578 4.350 -0.001 0.000 0.253 8 E C -0.252 176.370 176.600 0.037 0.000 1.257 8 E CA -0.675 55.731 56.400 0.010 0.000 0.960 8 E CB 0.357 30.070 29.700 0.022 0.000 1.077 8 E HN 0.636 nan 8.360 nan 0.000 0.512 9 N N -0.678 118.022 118.700 0.000 0.000 2.491 9 N HA 0.255 4.995 4.740 -0.001 0.000 0.279 9 N C 0.145 175.648 175.510 -0.012 0.000 1.236 9 N CA 0.390 53.432 53.050 -0.013 0.000 0.982 9 N CB 0.885 39.335 38.487 -0.062 0.000 1.194 9 N HN 0.689 nan 8.380 nan 0.000 0.582 10 G N 0.246 109.028 108.800 -0.031 0.000 2.379 10 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.297 10 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.297 10 G C 0.035 174.887 174.900 -0.081 0.000 1.004 10 G CA 0.719 45.786 45.100 -0.055 0.000 0.921 10 G HN 0.483 nan 8.290 nan 0.000 0.511 11 L N -0.684 120.485 121.223 -0.090 0.000 2.456 11 L HA 0.669 5.009 4.340 -0.001 0.000 0.272 11 L C 0.830 177.564 176.870 -0.226 0.000 1.189 11 L CA -0.071 54.658 54.840 -0.185 0.000 0.846 11 L CB 0.343 42.258 42.059 -0.240 0.000 1.111 11 L HN 0.332 nan 8.230 nan 0.000 0.475 12 T N -1.483 112.929 114.554 -0.237 0.000 2.901 12 T HA 0.534 4.884 4.350 -0.001 0.000 0.293 12 T C -0.690 173.880 174.700 -0.216 0.000 1.084 12 T CA -0.800 61.165 62.100 -0.225 0.000 1.008 12 T CB 1.168 69.977 68.868 -0.099 0.000 1.170 12 T HN 0.419 nan 8.240 nan 0.000 0.509 13 Y N -0.025 120.257 120.300 -0.030 0.000 2.310 13 Y HA 0.604 5.153 4.550 -0.000 0.000 0.326 13 Y C 0.886 176.819 175.900 0.056 0.000 1.151 13 Y CA -1.233 56.883 58.100 0.027 0.000 1.195 13 Y CB 1.353 39.798 38.460 -0.023 0.000 1.210 13 Y HN 0.502 nan 8.280 nan 0.000 0.483 14 R N 4.380 125.047 120.500 0.277 0.000 2.221 14 R HA 0.376 4.715 4.340 -0.001 0.000 0.327 14 R C -0.494 175.996 176.300 0.316 0.000 1.033 14 R CA -0.153 56.075 56.100 0.212 0.000 0.887 14 R CB -0.097 30.279 30.300 0.126 0.000 1.057 14 R HN 0.731 nan 8.270 nan 0.000 0.455 15 I N 0.160 120.898 120.570 0.280 0.000 4.216 15 I HA 0.760 4.929 4.170 -0.001 0.000 0.234 15 I C 0.627 176.893 176.117 0.247 0.000 1.279 15 I CA -1.392 60.092 61.300 0.307 0.000 1.321 15 I CB 0.192 38.330 38.000 0.231 0.000 1.449 15 I HN 0.537 nan 8.210 nan 0.000 0.506 16 G N 0.211 109.087 108.800 0.126 0.000 2.572 16 G HA2 0.167 4.127 3.960 -0.001 0.000 0.261 16 G HA3 0.167 4.127 3.960 -0.001 0.000 0.261 16 G C 0.074 174.982 174.900 0.014 0.000 1.197 16 G CA -0.279 44.837 45.100 0.026 0.000 0.870 16 G HN 0.873 nan 8.290 nan 0.000 0.548 17 N N -0.733 117.957 118.700 -0.016 0.000 2.725 17 N HA -0.251 4.489 4.740 -0.001 0.000 0.249 17 N C 1.457 176.926 175.510 -0.067 0.000 1.103 17 N CA 1.624 54.668 53.050 -0.009 0.000 0.707 17 N CB -1.050 37.487 38.487 0.085 0.000 1.043 17 N HN 1.799 nan 8.380 nan 0.000 0.553 18 G N -1.475 107.302 108.800 -0.039 0.000 2.175 18 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.265 18 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.265 18 G C 0.293 175.123 174.900 -0.117 0.000 0.979 18 G CA 1.125 46.200 45.100 -0.042 0.000 0.663 18 G HN 1.028 nan 8.290 nan 0.000 0.533 19 A N -0.474 122.217 122.820 -0.215 0.000 2.316 19 A HA 0.820 5.140 4.320 -0.001 0.000 0.284 19 A C 0.501 178.028 177.584 -0.095 0.000 1.115 19 A CA 0.703 52.539 52.037 -0.336 0.000 0.812 19 A CB 0.992 19.539 19.000 -0.755 0.000 1.064 19 A HN 0.959 nan 8.150 nan 0.000 0.489 20 S N -0.365 115.291 115.700 -0.074 0.000 2.542 20 S HA 0.684 5.154 4.470 -0.001 0.000 0.293 20 S C -0.885 173.728 174.600 0.021 0.000 1.089 20 S CA -0.474 57.730 58.200 0.008 0.000 0.961 20 S CB 1.746 64.941 63.200 -0.008 0.000 1.062 20 S HN 0.680 nan 8.310 nan 0.000 0.483 21 V N 3.388 123.337 119.914 0.059 0.000 2.841 21 V HA 0.481 4.601 4.120 -0.001 0.000 0.310 21 V C -2.508 173.588 176.094 0.004 0.000 1.090 21 V CA -2.209 60.119 62.300 0.048 0.000 0.930 21 V CB 2.212 34.084 31.823 0.082 0.000 1.014 21 V HN 0.618 nan 8.190 nan 0.000 0.425 22 P HA 0.149 nan 4.420 nan 0.000 0.266 22 P C -0.230 176.989 177.300 -0.135 0.000 1.193 22 P CA 0.203 63.253 63.100 -0.083 0.000 0.770 22 P CB 0.250 31.921 31.700 -0.049 0.000 0.836 23 I N -2.093 118.316 120.570 -0.268 0.000 3.079 23 I HA 0.263 4.433 4.170 -0.001 0.000 0.295 23 I C 0.398 176.456 176.117 -0.098 0.000 1.094 23 I CA -0.491 60.592 61.300 -0.363 0.000 1.295 23 I CB -0.086 37.620 38.000 -0.490 0.000 1.443 23 I HN 0.301 nan 8.210 nan 0.000 0.607 24 S N 1.041 116.739 115.700 -0.004 0.000 3.641 24 S HA -0.298 4.172 4.470 -0.001 0.000 0.346 24 S C -0.108 174.511 174.600 0.031 0.000 1.074 24 S CA 1.250 59.473 58.200 0.038 0.000 1.026 24 S CB -2.055 61.163 63.200 0.030 0.000 0.908 24 S HN 0.961 nan 8.310 nan 0.000 0.479 25 N N -0.648 118.068 118.700 0.027 0.000 2.653 25 N HA 0.306 5.046 4.740 -0.001 0.000 0.261 25 N C 0.754 176.254 175.510 -0.018 0.000 1.216 25 N CA -0.015 53.039 53.050 0.006 0.000 0.784 25 N CB 0.727 39.211 38.487 -0.006 0.000 1.327 25 N HN 0.021 nan 8.380 nan 0.000 0.539 26 T N 0.403 114.941 114.554 -0.027 0.000 2.720 26 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 26 T C 1.841 176.424 174.700 -0.196 0.000 1.037 26 T CA 1.728 63.752 62.100 -0.127 0.000 1.144 26 T CB -0.339 68.454 68.868 -0.124 0.000 0.864 26 T HN 0.654 nan 8.240 nan 0.000 0.444 27 G N 1.669 110.398 108.800 -0.118 0.000 2.459 27 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 27 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 27 G C 1.557 176.404 174.900 -0.089 0.000 1.183 27 G CA 0.632 45.668 45.100 -0.107 0.000 0.776 27 G HN 0.358 nan 8.290 nan 0.000 0.552 28 E N 0.144 120.311 120.200 -0.054 0.000 2.153 28 E HA -0.078 4.272 4.350 -0.001 0.000 0.194 28 E C 2.453 179.034 176.600 -0.032 0.000 0.988 28 E CA 0.410 56.792 56.400 -0.030 0.000 0.811 28 E CB -0.507 29.187 29.700 -0.010 0.000 0.746 28 E HN 0.374 nan 8.360 nan 0.000 0.466 29 L N 0.857 122.044 121.223 -0.061 0.000 2.017 29 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 29 L C 2.154 178.980 176.870 -0.074 0.000 1.073 29 L CA 1.479 56.275 54.840 -0.074 0.000 0.745 29 L CB -0.536 41.435 42.059 -0.148 0.000 0.894 29 L HN 0.043 nan 8.230 nan 0.000 0.432 30 I N -0.642 119.840 120.570 -0.146 0.000 2.252 30 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 30 I C 2.541 178.596 176.117 -0.102 0.000 1.102 30 I CA 1.333 62.542 61.300 -0.153 0.000 1.385 30 I CB -0.387 37.459 38.000 -0.257 0.000 1.064 30 I HN 0.298 nan 8.210 nan 0.000 0.414 31 K N 1.149 121.500 120.400 -0.081 0.000 2.059 31 K HA -0.216 4.104 4.320 -0.001 0.000 0.212 31 K C 2.117 178.700 176.600 -0.028 0.000 1.050 31 K CA 1.938 58.193 56.287 -0.054 0.000 0.927 31 K CB -0.502 31.976 32.500 -0.037 0.000 0.714 31 K HN 0.397 nan 8.250 nan 0.000 0.447 32 G N 1.128 109.940 108.800 0.020 0.000 2.421 32 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 32 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 32 G C 1.510 176.460 174.900 0.084 0.000 1.171 32 G CA 1.037 46.209 45.100 0.121 0.000 0.775 32 G HN 0.245 nan 8.290 nan 0.000 0.543 33 L N -0.129 121.091 121.223 -0.004 0.000 2.012 33 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 33 L C 3.204 180.052 176.870 -0.037 0.000 1.073 33 L CA 1.410 56.195 54.840 -0.091 0.000 0.748 33 L CB -0.436 41.465 42.059 -0.263 0.000 0.891 33 L HN 0.157 nan 8.230 nan 0.000 0.431 34 R N -0.070 120.417 120.500 -0.022 0.000 2.080 34 R HA -0.145 4.194 4.340 -0.001 0.000 0.236 34 R C 2.191 178.546 176.300 0.092 0.000 1.137 34 R CA 1.631 57.763 56.100 0.053 0.000 0.943 34 R CB -0.570 29.708 30.300 -0.036 0.000 0.846 34 R HN 0.462 nan 8.270 nan 0.000 0.431 35 N N -0.050 118.587 118.700 -0.104 0.000 2.084 35 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 35 N C 1.282 176.542 175.510 -0.416 0.000 1.030 35 N CA 1.628 54.458 53.050 -0.366 0.000 0.849 35 N CB -0.149 37.911 38.487 -0.712 0.000 1.012 35 N HN 0.379 nan 8.380 nan 0.000 0.423 36 Y N -0.766 119.499 120.300 -0.058 0.000 2.471 36 Y HA 0.381 4.930 4.550 -0.000 0.000 0.249 36 Y C 1.283 176.995 175.900 -0.314 0.000 1.116 36 Y CA -0.031 57.996 58.100 -0.122 0.000 1.240 36 Y CB 0.845 39.274 38.460 -0.051 0.000 1.251 36 Y HN 0.055 nan 8.280 nan 0.000 0.527 37 G N 1.722 110.256 108.800 -0.443 0.000 2.781 37 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.683 37 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.683 37 G C -3.008 171.787 174.900 -0.174 0.000 1.390 37 G CA -1.080 43.641 45.100 -0.631 0.000 0.850 37 G HN -0.033 nan 8.290 nan 0.000 0.557 38 P HA 0.213 nan 4.420 nan 0.000 0.276 38 P C 0.723 178.075 177.300 0.087 0.000 1.261 38 P CA -0.280 62.862 63.100 0.071 0.000 0.800 38 P CB 0.554 32.366 31.700 0.187 0.000 1.066 39 Y N 0.477 120.810 120.300 0.053 0.000 2.139 39 Y HA -0.180 4.370 4.550 -0.000 0.000 0.282 39 Y C 0.838 176.751 175.900 0.022 0.000 1.179 39 Y CA 1.911 60.046 58.100 0.058 0.000 1.161 39 Y CB 0.204 38.726 38.460 0.103 0.000 0.970 39 Y HN 0.457 nan 8.280 nan 0.000 0.511 40 E N -0.132 120.018 120.200 -0.083 0.000 2.404 40 E HA 0.325 4.675 4.350 -0.001 0.000 0.298 40 E C -1.494 175.058 176.600 -0.079 0.000 0.908 40 E CA -0.473 55.832 56.400 -0.157 0.000 0.808 40 E CB 1.092 30.714 29.700 -0.131 0.000 1.380 40 E HN -0.084 nan 8.360 nan 0.000 0.392 41 V N 5.365 125.239 119.914 -0.068 0.000 2.673 41 V HA 0.123 4.243 4.120 -0.001 0.000 0.303 41 V C -1.695 174.352 176.094 -0.078 0.000 1.046 41 V CA -0.747 61.524 62.300 -0.048 0.000 1.126 41 V CB 0.118 31.924 31.823 -0.028 0.000 0.934 41 V HN 0.640 nan 8.190 nan 0.000 0.487 42 P HA 0.197 nan 4.420 nan 0.000 0.274 42 P C -0.680 176.563 177.300 -0.095 0.000 1.231 42 P CA -0.369 62.659 63.100 -0.119 0.000 0.790 42 P CB 0.661 32.255 31.700 -0.177 0.000 0.951 43 S N 1.833 117.482 115.700 -0.085 0.000 2.461 43 S HA 0.490 4.960 4.470 -0.001 0.000 0.322 43 S C 0.175 174.719 174.600 -0.093 0.000 1.063 43 S CA -0.833 57.324 58.200 -0.071 0.000 1.120 43 S CB -0.207 62.960 63.200 -0.055 0.000 0.968 43 S HN 0.241 nan 8.310 nan 0.000 0.467 44 L N 2.756 123.922 121.223 -0.095 0.000 2.416 44 L HA 0.467 4.807 4.340 -0.001 0.000 0.262 44 L C 1.673 178.459 176.870 -0.139 0.000 1.093 44 L CA -0.835 53.933 54.840 -0.119 0.000 0.801 44 L CB 0.758 42.758 42.059 -0.099 0.000 1.191 44 L HN 0.615 nan 8.230 nan 0.000 0.459 45 K N 0.420 120.677 120.400 -0.238 0.000 2.044 45 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 45 K C 0.971 177.399 176.600 -0.287 0.000 1.045 45 K CA 1.402 57.452 56.287 -0.395 0.000 0.951 45 K CB 0.172 32.206 32.500 -0.776 0.000 0.738 45 K HN 0.471 nan 8.250 nan 0.000 0.443 46 Y N -0.006 120.284 120.300 -0.016 0.000 2.481 46 Y HA 0.266 4.816 4.550 -0.000 0.000 0.247 46 Y C -0.099 175.801 175.900 0.001 0.000 1.151 46 Y CA -0.722 57.376 58.100 -0.004 0.000 1.238 46 Y CB -0.155 38.306 38.460 0.002 0.000 1.179 46 Y HN 0.091 nan 8.280 nan 0.000 0.524 47 N N 2.018 120.787 118.700 0.114 0.000 2.708 47 N HA -0.282 4.458 4.740 -0.001 0.000 0.251 47 N C -0.087 175.479 175.510 0.092 0.000 1.017 47 N CA 0.841 53.935 53.050 0.075 0.000 0.742 47 N CB -0.526 37.997 38.487 0.060 0.000 0.943 47 N HN 0.530 nan 8.380 nan 0.000 0.539 48 Q N 0.469 120.340 119.800 0.119 0.000 2.331 48 Q HA 0.676 5.016 4.340 -0.001 0.000 0.272 48 Q C -1.503 174.570 176.000 0.122 0.000 1.062 48 Q CA -0.604 55.267 55.803 0.113 0.000 0.806 48 Q CB 1.667 30.471 28.738 0.110 0.000 1.312 48 Q HN 0.267 nan 8.270 nan 0.000 0.431 49 I N 2.300 122.946 120.570 0.128 0.000 2.533 49 I HA 0.612 4.782 4.170 -0.001 0.000 0.290 49 I C -0.616 175.599 176.117 0.163 0.000 1.056 49 I CA -0.874 60.521 61.300 0.159 0.000 1.057 49 I CB 2.121 40.243 38.000 0.202 0.000 1.240 49 I HN 0.721 nan 8.210 nan 0.000 0.423 50 A N 6.251 129.167 122.820 0.161 0.000 2.331 50 A HA 0.659 4.979 4.320 -0.001 0.000 0.283 50 A C -0.893 176.785 177.584 0.156 0.000 1.142 50 A CA -0.279 51.882 52.037 0.207 0.000 0.812 50 A CB 0.712 19.779 19.000 0.112 0.000 1.074 50 A HN 0.608 nan 8.150 nan 0.000 0.497 51 L N 4.273 125.623 121.223 0.212 0.000 2.294 51 L HA 0.599 4.939 4.340 -0.001 0.000 0.283 51 L C -0.949 176.081 176.870 0.267 0.000 1.015 51 L CA -0.063 54.875 54.840 0.163 0.000 0.831 51 L CB 0.642 42.773 42.059 0.119 0.000 1.217 51 L HN 0.577 nan 8.230 nan 0.000 0.420 52 I N 5.955 126.641 120.570 0.193 0.000 2.339 52 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 52 I C -0.299 175.986 176.117 0.279 0.000 0.994 52 I CA -0.487 60.943 61.300 0.215 0.000 1.191 52 I CB 0.939 38.991 38.000 0.086 0.000 1.343 52 I HN 0.855 nan 8.210 nan 0.000 0.458 53 H N 3.828 122.933 119.070 0.058 0.000 3.318 53 H HA 0.509 5.064 4.556 -0.001 0.000 0.291 53 H C -0.840 174.065 175.328 -0.705 0.000 1.628 53 H CA -0.831 55.141 56.048 -0.127 0.000 1.202 53 H CB 1.129 30.839 29.762 -0.086 0.000 1.802 53 H HN 0.320 nan 8.280 nan 0.000 0.671 54 N N -0.994 117.257 118.700 -0.748 0.000 2.361 54 N HA 0.110 4.850 4.740 -0.001 0.000 0.253 54 N C -1.495 173.755 175.510 -0.433 0.000 1.413 54 N CA -0.317 52.180 53.050 -0.921 0.000 0.821 54 N CB 0.223 38.027 38.487 -1.139 0.000 1.380 54 N HN 0.640 nan 8.380 nan 0.000 0.493 55 N N 0.932 119.570 118.700 -0.103 0.000 2.679 55 N HA 0.030 4.769 4.740 -0.001 0.000 0.302 55 N C 0.409 175.928 175.510 0.016 0.000 1.941 55 N CA -0.140 52.864 53.050 -0.077 0.000 0.875 55 N CB 1.102 39.509 38.487 -0.133 0.000 1.278 55 N HN 0.277 nan 8.380 nan 0.000 0.490 56 Q N 0.038 119.695 119.800 -0.240 0.000 2.268 56 Q HA -0.105 4.235 4.340 -0.001 0.000 0.210 56 Q C 0.248 175.950 176.000 -0.497 0.000 0.988 56 Q CA 1.873 57.400 55.803 -0.459 0.000 0.883 56 Q CB 0.056 28.245 28.738 -0.915 0.000 0.911 56 Q HN 0.494 nan 8.270 nan 0.000 0.430 57 F N -1.405 118.565 119.950 0.032 0.000 2.728 57 F HA 0.217 4.744 4.527 -0.000 0.000 0.314 57 F C 0.859 176.671 175.800 0.020 0.000 1.094 57 F CA -0.712 57.298 58.000 0.018 0.000 1.217 57 F CB 0.669 39.668 39.000 -0.002 0.000 1.056 57 F HN -0.174 nan 8.300 nan 0.000 0.577 58 S N 0.391 116.179 115.700 0.146 0.000 2.642 58 S HA -0.110 4.360 4.470 -0.001 0.000 0.308 58 S C 1.518 176.172 174.600 0.091 0.000 1.255 58 S CA 0.133 58.400 58.200 0.111 0.000 1.057 58 S CB 0.831 64.093 63.200 0.104 0.000 0.785 58 S HN 0.261 nan 8.310 nan 0.000 0.500 59 S N 4.069 119.816 115.700 0.078 0.000 2.383 59 S HA -0.015 4.455 4.470 -0.001 0.000 0.227 59 S C 1.739 176.357 174.600 0.030 0.000 1.026 59 S CA 0.846 59.076 58.200 0.050 0.000 0.981 59 S CB -0.387 62.837 63.200 0.040 0.000 0.818 59 S HN 0.753 nan 8.310 nan 0.000 0.472 60 L N 0.513 121.756 121.223 0.034 0.000 2.079 60 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 60 L C 2.008 178.867 176.870 -0.019 0.000 1.081 60 L CA 1.209 56.045 54.840 -0.006 0.000 0.752 60 L CB -0.338 41.703 42.059 -0.029 0.000 0.896 60 L HN 0.330 nan 8.230 nan 0.000 0.433 61 I N 0.050 120.614 120.570 -0.009 0.000 2.226 61 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 61 I C 2.274 178.354 176.117 -0.063 0.000 1.100 61 I CA 1.199 62.443 61.300 -0.093 0.000 1.374 61 I CB -0.645 37.201 38.000 -0.256 0.000 1.057 61 I HN 0.269 nan 8.210 nan 0.000 0.413 62 N N 0.304 118.992 118.700 -0.020 0.000 2.104 62 N HA -0.215 4.525 4.740 -0.001 0.000 0.190 62 N C 1.853 177.364 175.510 0.002 0.000 1.024 62 N CA 1.402 54.452 53.050 0.001 0.000 0.853 62 N CB -0.202 38.298 38.487 0.020 0.000 1.008 62 N HN 0.508 nan 8.380 nan 0.000 0.424 63 Q N -0.139 119.660 119.800 -0.001 0.000 2.119 63 Q HA -0.107 4.233 4.340 -0.001 0.000 0.201 63 Q C 2.055 178.060 176.000 0.009 0.000 0.972 63 Q CA 0.805 56.610 55.803 0.003 0.000 0.847 63 Q CB -0.131 28.605 28.738 -0.004 0.000 0.903 63 Q HN 0.268 nan 8.270 nan 0.000 0.433 64 L N 1.194 122.414 121.223 -0.004 0.000 2.005 64 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 64 L C 2.219 179.107 176.870 0.030 0.000 1.072 64 L CA 1.924 56.772 54.840 0.013 0.000 0.744 64 L CB -0.467 41.583 42.059 -0.016 0.000 0.895 64 L HN -0.022 nan 8.230 nan 0.000 0.433 65 K N -0.529 119.877 120.400 0.009 0.000 2.020 65 K HA -0.227 4.092 4.320 -0.001 0.000 0.212 65 K C 2.253 178.876 176.600 0.038 0.000 1.050 65 K CA 2.107 58.406 56.287 0.021 0.000 0.929 65 K CB -0.308 32.194 32.500 0.005 0.000 0.714 65 K HN 0.667 nan 8.250 nan 0.000 0.443 66 S N 0.065 115.784 115.700 0.032 0.000 2.387 66 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 66 S C 2.000 176.628 174.600 0.047 0.000 1.026 66 S CA 0.773 58.995 58.200 0.036 0.000 0.972 66 S CB -0.160 63.056 63.200 0.026 0.000 0.814 66 S HN 0.337 nan 8.310 nan 0.000 0.477 67 Q N 0.607 120.437 119.800 0.051 0.000 2.079 67 Q HA 0.015 4.355 4.340 -0.001 0.000 0.200 67 Q C 2.275 178.331 176.000 0.093 0.000 0.974 67 Q CA 1.550 57.393 55.803 0.067 0.000 0.840 67 Q CB -0.335 28.445 28.738 0.070 0.000 0.898 67 Q HN 0.638 nan 8.270 nan 0.000 0.430 68 I N 0.604 121.232 120.570 0.097 0.000 2.118 68 I HA -0.337 3.833 4.170 -0.001 0.000 0.241 68 I C 2.716 178.901 176.117 0.115 0.000 1.070 68 I CA 1.619 62.988 61.300 0.115 0.000 1.327 68 I CB -0.453 37.608 38.000 0.101 0.000 1.034 68 I HN 0.238 nan 8.210 nan 0.000 0.405 69 S N 0.413 116.167 115.700 0.090 0.000 2.383 69 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 69 S C 2.200 176.849 174.600 0.082 0.000 1.026 69 S CA 1.439 59.690 58.200 0.084 0.000 0.981 69 S CB -0.505 62.735 63.200 0.067 0.000 0.818 69 S HN 0.562 nan 8.310 nan 0.000 0.472 70 S N 1.975 117.719 115.700 0.073 0.000 2.355 70 S HA 0.011 4.481 4.470 -0.001 0.000 0.222 70 S C 1.905 176.554 174.600 0.082 0.000 1.031 70 S CA 0.849 59.087 58.200 0.063 0.000 0.993 70 S CB -0.631 62.596 63.200 0.044 0.000 0.859 70 S HN 0.616 nan 8.310 nan 0.000 0.453 71 K N 0.836 121.305 120.400 0.114 0.000 2.148 71 K HA 0.154 4.474 4.320 -0.001 0.000 0.204 71 K C 2.057 178.823 176.600 0.276 0.000 1.050 71 K CA 1.243 57.632 56.287 0.170 0.000 0.942 71 K CB -0.388 32.237 32.500 0.207 0.000 0.724 71 K HN 0.378 nan 8.250 nan 0.000 0.446 72 I N 1.200 121.925 120.570 0.257 0.000 2.493 72 I HA -0.268 3.902 4.170 -0.001 0.000 0.254 72 I C 1.877 178.111 176.117 0.196 0.000 1.160 72 I CA 1.291 62.766 61.300 0.292 0.000 1.445 72 I CB 0.050 38.135 38.000 0.140 0.000 1.086 72 I HN 0.161 nan 8.210 nan 0.000 0.433 73 D N 0.284 120.750 120.400 0.109 0.000 2.110 73 D HA -0.178 4.462 4.640 -0.001 0.000 0.202 73 D C 2.078 178.356 176.300 -0.037 0.000 0.975 73 D CA 1.398 55.423 54.000 0.043 0.000 0.839 73 D CB 0.117 40.968 40.800 0.084 0.000 0.996 73 D HN 0.302 nan 8.370 nan 0.000 0.464 74 E N -0.589 119.597 120.200 -0.022 0.000 2.076 74 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 74 E C 2.188 178.718 176.600 -0.117 0.000 0.979 74 E CA 0.601 56.938 56.400 -0.105 0.000 0.807 74 E CB 0.382 30.055 29.700 -0.045 0.000 0.761 74 E HN 0.153 nan 8.360 nan 0.000 0.454 75 V N -0.509 119.373 119.914 -0.053 0.000 2.500 75 V HA -0.116 4.004 4.120 -0.001 0.000 0.243 75 V C 1.167 177.088 176.094 -0.287 0.000 1.039 75 V CA 1.181 63.353 62.300 -0.213 0.000 1.053 75 V CB -0.229 31.396 31.823 -0.329 0.000 0.695 75 V HN 0.359 nan 8.190 nan 0.000 0.463 76 W N -1.485 119.915 121.300 0.167 0.000 3.177 76 W HA 0.353 5.012 4.660 -0.001 0.000 0.309 76 W C 1.004 177.593 176.519 0.116 0.000 1.224 76 W CA -0.079 57.334 57.345 0.113 0.000 1.718 76 W CB -0.197 29.264 29.460 0.001 0.000 1.078 76 W HN 0.327 nan 8.180 nan 0.000 0.618 77 H N -0.304 118.754 119.070 -0.019 0.000 2.820 77 H HA -0.170 4.385 4.556 -0.000 0.000 0.295 77 H C -0.083 174.941 175.328 -0.508 0.000 1.187 77 H CA 0.892 56.789 56.048 -0.252 0.000 1.144 77 H CB -2.047 27.663 29.762 -0.087 0.000 1.354 77 H HN 0.156 nan 8.280 nan 0.000 0.395 78 I N 2.642 123.066 120.570 -0.243 0.000 2.307 78 I HA 0.162 4.332 4.170 -0.001 0.000 0.287 78 I C 0.931 176.895 176.117 -0.256 0.000 1.054 78 I CA -0.278 60.881 61.300 -0.234 0.000 1.218 78 I CB 0.629 38.579 38.000 -0.083 0.000 1.398 78 I HN 0.108 nan 8.210 nan 0.000 0.475 79 H N 6.074 125.166 119.070 0.038 0.000 2.488 79 H HA 0.292 4.848 4.556 -0.000 0.000 0.347 79 H C 0.321 175.663 175.328 0.023 0.000 1.174 79 H CA -0.572 55.489 56.048 0.021 0.000 1.307 79 H CB 0.886 30.653 29.762 0.009 0.000 1.517 79 H HN 0.523 nan 8.280 nan 0.000 0.554 80 N N 0.327 119.118 118.700 0.152 0.000 2.758 80 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 80 N C -0.472 175.080 175.510 0.071 0.000 1.076 80 N CA 0.425 53.531 53.050 0.093 0.000 0.696 80 N CB -1.244 37.294 38.487 0.085 0.000 0.979 80 N HN 0.472 nan 8.380 nan 0.000 0.550 81 I N 0.643 121.252 120.570 0.066 0.000 2.441 81 I HA 0.126 4.296 4.170 -0.001 0.000 0.287 81 I C 0.971 177.124 176.117 0.061 0.000 1.049 81 I CA -0.084 61.252 61.300 0.058 0.000 1.381 81 I CB 0.980 39.012 38.000 0.054 0.000 1.409 81 I HN 0.104 nan 8.210 nan 0.000 0.523 82 N N 7.228 125.966 118.700 0.063 0.000 2.408 82 N HA 0.440 5.180 4.740 -0.001 0.000 0.280 82 N C -1.156 174.396 175.510 0.070 0.000 1.002 82 N CA -0.484 52.601 53.050 0.057 0.000 0.907 82 N CB 1.658 40.173 38.487 0.048 0.000 1.161 82 N HN 0.438 nan 8.380 nan 0.000 0.488 83 I N 2.578 123.187 120.570 0.065 0.000 2.359 83 I HA 0.137 4.306 4.170 -0.001 0.000 0.284 83 I C 0.251 176.403 176.117 0.059 0.000 1.018 83 I CA -0.522 60.825 61.300 0.078 0.000 1.173 83 I CB 1.311 39.357 38.000 0.076 0.000 1.326 83 I HN 0.403 nan 8.210 nan 0.000 0.462 84 S N 4.358 120.103 115.700 0.075 0.000 2.578 84 S HA 0.541 5.011 4.470 -0.001 0.000 0.283 84 S C -0.401 174.214 174.600 0.025 0.000 1.195 84 S CA -0.970 57.231 58.200 0.002 0.000 1.050 84 S CB 1.603 64.787 63.200 -0.027 0.000 1.012 84 S HN 0.504 nan 8.310 nan 0.000 0.511 85 E N 0.607 120.738 120.200 -0.115 0.000 2.204 85 E HA 0.507 4.857 4.350 -0.001 0.000 0.276 85 E C -1.507 174.899 176.600 -0.324 0.000 0.974 85 E CA -0.430 55.949 56.400 -0.037 0.000 0.815 85 E CB 1.148 30.869 29.700 0.035 0.000 1.119 85 E HN 0.593 nan 8.360 nan 0.000 0.393 86 F N 2.063 121.990 119.950 -0.039 0.000 2.536 86 F HA 0.390 4.917 4.527 -0.000 0.000 0.322 86 F C -0.432 175.243 175.800 -0.208 0.000 1.144 86 F CA -0.830 57.115 58.000 -0.091 0.000 0.924 86 F CB 0.999 39.973 39.000 -0.043 0.000 1.181 86 F HN 0.239 nan 8.300 nan 0.000 0.438 87 I N 4.223 124.706 120.570 -0.144 0.000 2.385 87 I HA 0.264 4.433 4.170 -0.001 0.000 0.294 87 I C -0.530 175.496 176.117 -0.152 0.000 0.988 87 I CA -0.779 60.304 61.300 -0.363 0.000 1.265 87 I CB 0.700 38.439 38.000 -0.435 0.000 1.388 87 I HN 0.430 nan 8.210 nan 0.000 0.480 88 Y N 2.255 122.450 120.300 -0.175 0.000 2.457 88 Y HA 0.602 5.151 4.550 -0.000 0.000 0.333 88 Y C 0.302 176.131 175.900 -0.118 0.000 1.119 88 Y CA -1.538 56.490 58.100 -0.120 0.000 1.143 88 Y CB 0.547 38.944 38.460 -0.106 0.000 1.230 88 Y HN 0.648 nan 8.280 nan 0.000 0.469 89 D N -0.222 120.236 120.400 0.097 0.000 2.349 89 D HA 0.169 4.809 4.640 -0.001 0.000 0.214 89 D C -0.285 176.067 176.300 0.088 0.000 1.063 89 D CA 0.418 54.427 54.000 0.016 0.000 0.847 89 D CB 0.087 40.891 40.800 0.006 0.000 0.933 89 D HN 0.534 nan 8.370 nan 0.000 0.513 90 S N -0.916 114.930 115.700 0.242 0.000 2.556 90 S HA 0.402 4.872 4.470 -0.001 0.000 0.280 90 S C -3.196 171.522 174.600 0.197 0.000 1.141 90 S CA -1.196 57.131 58.200 0.212 0.000 0.883 90 S CB 2.087 65.433 63.200 0.244 0.000 1.103 90 S HN -0.140 nan 8.310 nan 0.000 0.453 91 P HA 0.351 nan 4.420 nan 0.000 0.231 91 P C -1.042 175.953 177.300 -0.509 0.000 1.811 91 P CA 0.196 63.194 63.100 -0.170 0.000 1.051 91 P CB -0.732 30.918 31.700 -0.084 0.000 1.951 92 H N 0.513 119.541 119.070 -0.070 0.000 2.895 92 H HA 0.122 4.677 4.556 -0.001 0.000 0.373 92 H C 0.611 175.903 175.328 -0.059 0.000 1.174 92 H CA -0.663 55.371 56.048 -0.022 0.000 1.144 92 H CB 1.449 31.218 29.762 0.012 0.000 1.793 92 H HN 0.027 nan 8.280 nan 0.000 0.551 93 F N 2.350 122.310 119.950 0.017 0.000 2.032 93 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 93 F C 1.876 177.613 175.800 -0.106 0.000 1.125 93 F CA 2.199 60.160 58.000 -0.064 0.000 1.202 93 F CB -0.072 38.909 39.000 -0.031 0.000 0.958 93 F HN 0.590 nan 8.300 nan 0.000 0.491 94 D N -0.756 119.573 120.400 -0.118 0.000 2.123 94 D HA -0.214 4.426 4.640 -0.001 0.000 0.196 94 D C 2.445 178.607 176.300 -0.230 0.000 0.992 94 D CA 1.761 55.629 54.000 -0.220 0.000 0.833 94 D CB -0.373 40.416 40.800 -0.018 0.000 0.954 94 D HN 0.387 nan 8.370 nan 0.000 0.455 95 S N 0.404 116.029 115.700 -0.124 0.000 2.355 95 S HA -0.116 4.354 4.470 -0.001 0.000 0.222 95 S C 2.223 176.700 174.600 -0.206 0.000 1.031 95 S CA 0.600 58.742 58.200 -0.096 0.000 0.993 95 S CB -0.202 63.010 63.200 0.020 0.000 0.859 95 S HN 0.161 nan 8.310 nan 0.000 0.453 96 I N 1.523 121.870 120.570 -0.372 0.000 2.286 96 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 96 I C 2.598 178.452 176.117 -0.439 0.000 1.115 96 I CA 1.422 62.412 61.300 -0.516 0.000 1.392 96 I CB -0.321 37.263 38.000 -0.692 0.000 1.065 96 I HN 0.359 nan 8.210 nan 0.000 0.418 97 K N 1.061 121.102 120.400 -0.597 0.000 2.063 97 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 97 K C 2.227 178.605 176.600 -0.370 0.000 1.048 97 K CA 1.963 57.859 56.287 -0.652 0.000 0.928 97 K CB -0.028 31.852 32.500 -1.034 0.000 0.713 97 K HN 0.216 nan 8.250 nan 0.000 0.442 98 S N 1.214 116.750 115.700 -0.273 0.000 2.374 98 S HA -0.197 4.272 4.470 -0.001 0.000 0.227 98 S C 1.879 176.396 174.600 -0.138 0.000 1.037 98 S CA 1.390 59.495 58.200 -0.158 0.000 1.024 98 S CB -0.324 62.818 63.200 -0.097 0.000 0.861 98 S HN 0.392 nan 8.310 nan 0.000 0.456 99 Q N 0.826 120.544 119.800 -0.136 0.000 2.046 99 Q HA 0.013 4.352 4.340 -0.001 0.000 0.200 99 Q C 2.586 178.402 176.000 -0.306 0.000 0.975 99 Q CA 0.941 56.663 55.803 -0.135 0.000 0.836 99 Q CB -1.153 27.587 28.738 0.003 0.000 0.896 99 Q HN 0.494 nan 8.270 nan 0.000 0.428 100 V N 2.445 122.207 119.914 -0.254 0.000 2.250 100 V HA -0.301 3.818 4.120 -0.001 0.000 0.250 100 V C 1.915 177.881 176.094 -0.213 0.000 1.060 100 V CA 2.344 64.508 62.300 -0.225 0.000 1.030 100 V CB -0.730 31.030 31.823 -0.105 0.000 0.643 100 V HN 0.269 nan 8.190 nan 0.000 0.445 101 D N -0.194 120.118 120.400 -0.146 0.000 2.117 101 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 101 D C 2.057 178.271 176.300 -0.143 0.000 0.987 101 D CA 1.583 55.523 54.000 -0.100 0.000 0.829 101 D CB -0.551 40.218 40.800 -0.053 0.000 0.961 101 D HN 0.618 nan 8.370 nan 0.000 0.460 102 N N 0.753 119.347 118.700 -0.178 0.000 2.036 102 N HA -0.196 4.543 4.740 -0.001 0.000 0.195 102 N C 1.901 177.205 175.510 -0.343 0.000 1.037 102 N CA 1.425 54.381 53.050 -0.156 0.000 0.855 102 N CB -0.081 38.384 38.487 -0.036 0.000 1.033 102 N HN 0.086 nan 8.380 nan 0.000 0.423 103 A N 1.270 123.579 122.820 -0.851 0.000 1.883 103 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 103 A C 2.172 179.566 177.584 -0.316 0.000 1.186 103 A CA 1.228 52.705 52.037 -0.933 0.000 0.624 103 A CB -0.771 17.651 19.000 -0.963 0.000 0.822 103 A HN 0.236 nan 8.150 nan 0.000 0.444 104 I N -0.096 120.331 120.570 -0.237 0.000 2.286 104 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 104 I C 1.773 177.844 176.117 -0.076 0.000 1.115 104 I CA 1.442 62.671 61.300 -0.118 0.000 1.392 104 I CB -0.458 37.482 38.000 -0.100 0.000 1.065 104 I HN 0.270 nan 8.210 nan 0.000 0.418 105 D N 0.377 120.731 120.400 -0.076 0.000 2.144 105 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 105 D C 2.164 178.443 176.300 -0.035 0.000 0.984 105 D CA 1.462 55.438 54.000 -0.040 0.000 0.834 105 D CB -0.471 40.315 40.800 -0.024 0.000 0.955 105 D HN 0.247 nan 8.370 nan 0.000 0.465 106 T N -0.239 114.307 114.554 -0.013 0.000 2.822 106 T HA 0.039 4.389 4.350 -0.001 0.000 0.270 106 T C 1.079 175.702 174.700 -0.129 0.000 1.064 106 T CA 1.291 63.391 62.100 -0.001 0.000 1.131 106 T CB -0.415 68.552 68.868 0.165 0.000 0.858 106 T HN 0.452 nan 8.240 nan 0.000 0.483 107 G N 0.433 109.152 108.800 -0.135 0.000 3.316 107 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.445 107 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.445 107 G C -0.711 174.063 174.900 -0.210 0.000 1.002 107 G CA -0.445 44.492 45.100 -0.271 0.000 0.818 107 G HN 0.489 nan 8.290 nan 0.000 0.404 108 V N 3.240 123.236 119.914 0.136 0.000 3.049 108 V HA 0.530 4.650 4.120 -0.001 0.000 0.309 108 V C 0.516 176.762 176.094 0.252 0.000 1.148 108 V CA -0.356 62.062 62.300 0.197 0.000 0.990 108 V CB 2.071 33.947 31.823 0.089 0.000 1.039 108 V HN 0.689 nan 8.190 nan 0.000 0.430 109 D N 1.840 122.347 120.400 0.178 0.000 2.213 109 D HA 0.203 4.843 4.640 -0.001 0.000 0.205 109 D C 0.585 176.896 176.300 0.018 0.000 0.961 109 D CA 1.352 55.382 54.000 0.050 0.000 0.853 109 D CB 0.806 41.597 40.800 -0.014 0.000 0.967 109 D HN 0.710 nan 8.370 nan 0.000 0.496 110 G N -0.374 108.473 108.800 0.079 0.000 2.646 110 G HA2 0.570 4.530 3.960 -0.001 0.000 0.291 110 G HA3 0.570 4.530 3.960 -0.001 0.000 0.291 110 G C -1.119 173.885 174.900 0.173 0.000 1.445 110 G CA -0.632 44.557 45.100 0.148 0.000 0.814 110 G HN -0.052 nan 8.290 nan 0.000 0.495 114 V N 5.879 125.851 119.914 0.097 0.000 2.406 114 V HA 0.513 4.632 4.120 -0.001 0.000 0.272 114 V C 0.421 176.677 176.094 0.270 0.000 1.043 114 V CA -0.434 61.984 62.300 0.197 0.000 0.915 114 V CB 1.332 33.292 31.823 0.229 0.000 0.988 114 V HN 0.610 nan 8.190 nan 0.000 0.466 115 L N 7.136 128.514 121.223 0.259 0.000 2.331 115 L HA 0.451 4.790 4.340 -0.001 0.000 0.275 115 L C -1.247 175.755 176.870 0.220 0.000 1.022 115 L CA -1.787 53.198 54.840 0.240 0.000 0.812 115 L CB 2.408 44.596 42.059 0.215 0.000 1.257 115 L HN 0.385 nan 8.230 nan 0.000 0.435 116 P HA -0.116 nan 4.420 nan 0.000 0.220 116 P C -0.245 177.157 177.300 0.170 0.000 1.148 116 P CA 1.160 64.347 63.100 0.145 0.000 0.803 116 P CB 0.291 32.030 31.700 0.064 0.000 0.782 117 E N -3.646 116.636 120.200 0.137 0.000 2.429 117 E HA 0.115 4.465 4.350 -0.001 0.000 0.277 117 E C -1.291 175.384 176.600 0.124 0.000 1.130 117 E CA -1.021 55.461 56.400 0.136 0.000 0.875 117 E CB -0.150 29.621 29.700 0.119 0.000 1.443 117 E HN -0.223 nan 8.360 nan 0.000 0.444 118 Y N 1.857 122.158 120.300 0.001 0.000 2.717 118 Y HA 0.191 4.741 4.550 -0.001 0.000 0.330 118 Y C -0.250 175.636 175.900 -0.022 0.000 1.217 118 Y CA 1.084 59.165 58.100 -0.033 0.000 1.506 118 Y CB 0.397 38.841 38.460 -0.026 0.000 1.268 118 Y HN 0.585 nan 8.280 nan 0.000 0.561 119 N N 3.676 122.103 118.700 -0.455 0.000 3.151 119 N HA 0.015 4.755 4.740 -0.001 0.000 0.219 119 N C 0.005 175.289 175.510 -0.376 0.000 1.434 119 N CA 0.200 53.079 53.050 -0.286 0.000 0.767 119 N CB 0.396 38.821 38.487 -0.103 0.000 1.564 119 N HN 0.693 nan 8.380 nan 0.000 0.612 120 T N 1.420 115.671 114.554 -0.506 0.000 2.635 120 T HA -0.067 4.283 4.350 -0.001 0.000 0.267 120 T C -1.151 173.346 174.700 -0.340 0.000 1.040 120 T CA 1.784 63.627 62.100 -0.429 0.000 1.156 120 T CB -0.529 68.072 68.868 -0.444 0.000 0.863 120 T HN 0.408 nan 8.240 nan 0.000 0.430 121 P HA -0.024 nan 4.420 nan 0.000 0.215 121 P C 1.677 178.930 177.300 -0.079 0.000 1.153 121 P CA 0.596 63.536 63.100 -0.268 0.000 0.853 121 P CB -0.182 31.440 31.700 -0.131 0.000 0.788 122 L N -1.377 119.814 121.223 -0.053 0.000 1.994 122 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 122 L C 2.482 179.373 176.870 0.035 0.000 1.071 122 L CA 1.719 56.576 54.840 0.028 0.000 0.745 122 L CB -1.613 40.464 42.059 0.030 0.000 0.892 122 L HN -0.099 nan 8.230 nan 0.000 0.431 123 Y N -0.913 119.262 120.300 -0.207 0.000 2.069 123 Y HA -0.421 4.129 4.550 -0.001 0.000 0.278 123 Y C 2.331 177.959 175.900 -0.452 0.000 1.175 123 Y CA 2.458 60.309 58.100 -0.415 0.000 1.134 123 Y CB -0.545 37.539 38.460 -0.628 0.000 0.965 123 Y HN 0.296 nan 8.280 nan 0.000 0.498 124 Y N 0.061 120.208 120.300 -0.255 0.000 2.314 124 Y HA -0.148 4.401 4.550 -0.000 0.000 0.293 124 Y C 2.513 178.334 175.900 -0.131 0.000 1.129 124 Y CA 1.472 59.412 58.100 -0.268 0.000 1.201 124 Y CB -0.177 38.249 38.460 -0.057 0.000 0.999 124 Y HN 0.065 nan 8.280 nan 0.000 0.541 125 K N 0.128 120.558 120.400 0.050 0.000 2.025 125 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 125 K C 1.899 178.626 176.600 0.211 0.000 1.049 125 K CA 1.210 57.529 56.287 0.052 0.000 0.933 125 K CB -0.318 32.052 32.500 -0.217 0.000 0.714 125 K HN 0.260 nan 8.250 nan 0.000 0.438 126 L N 0.972 122.353 121.223 0.264 0.000 2.046 126 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 126 L C 2.577 179.630 176.870 0.305 0.000 1.077 126 L CA 1.347 56.405 54.840 0.363 0.000 0.747 126 L CB -0.300 41.989 42.059 0.383 0.000 0.896 126 L HN 0.169 nan 8.230 nan 0.000 0.432 127 K N -0.069 120.324 120.400 -0.011 0.000 2.103 127 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 127 K C 2.387 178.986 176.600 -0.002 0.000 1.052 127 K CA 1.443 57.649 56.287 -0.136 0.000 0.945 127 K CB 0.046 32.025 32.500 -0.868 0.000 0.722 127 K HN 0.351 nan 8.250 nan 0.000 0.443 128 S N -0.292 115.431 115.700 0.037 0.000 2.382 128 S HA -0.210 4.260 4.470 -0.001 0.000 0.228 128 S C 2.017 176.656 174.600 0.065 0.000 1.027 128 S CA 0.874 59.123 58.200 0.082 0.000 0.991 128 S CB -0.715 62.591 63.200 0.177 0.000 0.823 128 S HN 0.468 nan 8.310 nan 0.000 0.469 129 Y N 2.266 122.516 120.300 -0.083 0.000 2.145 129 Y HA 0.016 4.566 4.550 -0.001 0.000 0.286 129 Y C 2.049 177.849 175.900 -0.167 0.000 1.145 129 Y CA 1.524 59.449 58.100 -0.292 0.000 1.148 129 Y CB -0.510 37.758 38.460 -0.319 0.000 0.981 129 Y HN 0.210 nan 8.280 nan 0.000 0.507 130 L N -0.288 120.955 121.223 0.033 0.000 2.046 130 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 130 L C 2.408 179.212 176.870 -0.110 0.000 1.077 130 L CA 1.503 56.313 54.840 -0.050 0.000 0.747 130 L CB -0.579 41.531 42.059 0.085 0.000 0.896 130 L HN 0.257 nan 8.230 nan 0.000 0.432 131 I N -0.140 120.379 120.570 -0.085 0.000 2.361 131 I HA -0.279 3.891 4.170 -0.001 0.000 0.251 131 I C 1.873 177.831 176.117 -0.265 0.000 1.133 131 I CA 1.001 62.206 61.300 -0.157 0.000 1.413 131 I CB -0.355 37.523 38.000 -0.203 0.000 1.073 131 I HN 0.371 nan 8.210 nan 0.000 0.424 132 N N 0.123 118.663 118.700 -0.268 0.000 2.512 132 N HA -0.051 4.689 4.740 -0.001 0.000 0.183 132 N C 1.489 176.828 175.510 -0.284 0.000 1.073 132 N CA 1.200 54.084 53.050 -0.278 0.000 0.911 132 N CB 0.249 38.593 38.487 -0.237 0.000 0.964 132 N HN 0.379 nan 8.380 nan 0.000 0.447 133 S N -0.748 114.773 115.700 -0.298 0.000 2.741 133 S HA 0.340 4.810 4.470 -0.001 0.000 0.245 133 S C 0.579 175.077 174.600 -0.170 0.000 1.083 133 S CA -0.294 57.749 58.200 -0.261 0.000 0.873 133 S CB 1.633 64.619 63.200 -0.358 0.000 0.814 133 S HN 0.101 nan 8.310 nan 0.000 0.476 134 I N 1.759 122.245 120.570 -0.140 0.000 2.771 134 I HA 0.317 4.487 4.170 -0.001 0.000 0.291 134 I C -3.196 172.901 176.117 -0.034 0.000 1.527 134 I CA -2.163 59.088 61.300 -0.081 0.000 1.024 134 I CB 2.313 40.271 38.000 -0.070 0.000 1.388 134 I HN -0.085 nan 8.210 nan 0.000 0.447 135 P HA 0.103 nan 4.420 nan 0.000 0.265 135 P C -1.367 176.013 177.300 0.133 0.000 1.187 135 P CA 0.233 63.364 63.100 0.052 0.000 0.766 135 P CB 0.459 32.163 31.700 0.007 0.000 0.820 136 S N 1.064 116.867 115.700 0.172 0.000 2.537 136 S HA 0.629 5.098 4.470 -0.001 0.000 0.270 136 S C -1.453 173.200 174.600 0.089 0.000 1.142 136 S CA -0.782 57.481 58.200 0.105 0.000 0.870 136 S CB 1.931 65.170 63.200 0.065 0.000 1.112 136 S HN 0.287 nan 8.310 nan 0.000 0.466 137 Q N 1.567 121.286 119.800 -0.134 0.000 2.294 137 Q HA 0.658 4.998 4.340 -0.001 0.000 0.264 137 Q C -1.949 173.985 176.000 -0.111 0.000 0.992 137 Q CA -0.434 55.271 55.803 -0.164 0.000 0.747 137 Q CB 0.726 29.071 28.738 -0.655 0.000 1.262 137 Q HN 0.645 nan 8.270 nan 0.000 0.452 141 Y N 2.533 122.870 120.300 0.061 0.000 2.242 141 Y HA -0.238 4.311 4.550 -0.001 0.000 0.291 141 Y C 1.619 177.516 175.900 -0.005 0.000 1.137 141 Y CA 2.343 60.452 58.100 0.014 0.000 1.181 141 Y CB 0.153 38.629 38.460 0.025 0.000 0.989 141 Y HN 0.752 nan 8.280 nan 0.000 0.527 142 D N 0.405 120.894 120.400 0.148 0.000 2.370 142 D HA -0.313 4.326 4.640 -0.001 0.000 0.190 142 D C 2.033 178.318 176.300 -0.025 0.000 1.019 142 D CA 2.618 56.659 54.000 0.068 0.000 0.869 142 D CB -0.430 40.432 40.800 0.104 0.000 0.944 142 D HN 0.488 nan 8.370 nan 0.000 0.456 143 I N -0.832 119.728 120.570 -0.016 0.000 2.731 143 I HA -0.082 4.087 4.170 -0.001 0.000 0.260 143 I C 2.116 178.134 176.117 -0.165 0.000 1.138 143 I CA -0.049 61.242 61.300 -0.015 0.000 1.461 143 I CB 0.146 38.204 38.000 0.097 0.000 1.128 143 I HN 0.028 nan 8.210 nan 0.000 0.438 144 L N 0.439 121.473 121.223 -0.315 0.000 2.043 144 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 144 L C 2.375 178.916 176.870 -0.549 0.000 1.075 144 L CA 1.961 56.399 54.840 -0.669 0.000 0.752 144 L CB -0.543 41.171 42.059 -0.575 0.000 0.891 144 L HN 0.066 nan 8.230 nan 0.000 0.432 145 S N -0.220 115.179 115.700 -0.501 0.000 2.474 145 S HA -0.008 4.462 4.470 -0.001 0.000 0.235 145 S C 0.759 175.231 174.600 -0.214 0.000 0.997 145 S CA 0.932 58.896 58.200 -0.393 0.000 0.949 145 S CB -0.368 62.610 63.200 -0.370 0.000 0.766 145 S HN 0.526 nan 8.310 nan 0.000 0.517 146 N N 1.328 119.925 118.700 -0.171 0.000 2.610 146 N HA 0.303 5.042 4.740 -0.001 0.000 0.307 146 N C -0.758 174.716 175.510 -0.061 0.000 1.813 146 N CA -0.139 52.857 53.050 -0.090 0.000 0.901 146 N CB 0.588 39.040 38.487 -0.058 0.000 1.354 146 N HN 0.034 nan 8.380 nan 0.000 0.491 147 R N -0.211 120.247 120.500 -0.071 0.000 2.680 147 R HA 0.342 4.681 4.340 -0.001 0.000 0.269 147 R C -0.347 175.977 176.300 0.040 0.000 1.026 147 R CA -0.569 55.534 56.100 0.005 0.000 0.889 147 R CB 0.880 31.216 30.300 0.059 0.000 1.241 147 R HN 0.036 nan 8.270 nan 0.000 0.463 148 N N 2.592 121.382 118.700 0.149 0.000 2.410 148 N HA 0.028 4.767 4.740 -0.001 0.000 0.231 148 N C 1.050 176.731 175.510 0.286 0.000 1.172 148 N CA 0.093 53.285 53.050 0.237 0.000 0.849 148 N CB 0.184 38.875 38.487 0.340 0.000 1.116 148 N HN 0.445 nan 8.380 nan 0.000 0.485 149 L N -0.800 120.542 121.223 0.199 0.000 3.437 149 L HA -0.489 3.851 4.340 -0.001 0.000 0.069 149 L C 1.796 178.783 176.870 0.196 0.000 4.438 149 L CA 2.411 57.344 54.840 0.154 0.000 0.479 149 L CB -1.955 40.137 42.059 0.055 0.000 3.549 149 L HN 0.259 nan 8.230 nan 0.000 0.729 150 T N 0.398 115.010 114.554 0.098 0.000 2.531 150 T HA -0.288 4.062 4.350 -0.001 0.000 0.261 150 T C 1.426 176.137 174.700 0.018 0.000 1.141 150 T CA 2.650 64.720 62.100 -0.050 0.000 1.176 150 T CB -0.682 67.980 68.868 -0.343 0.000 0.863 150 T HN 0.371 nan 8.240 nan 0.000 0.424 151 F N -0.006 120.030 119.950 0.143 0.000 2.161 151 F HA -0.005 4.521 4.527 -0.001 0.000 0.300 151 F C 2.351 178.282 175.800 0.219 0.000 1.089 151 F CA 0.975 59.072 58.000 0.163 0.000 1.282 151 F CB -0.857 38.223 39.000 0.134 0.000 1.010 151 F HN 0.166 nan 8.300 nan 0.000 0.485 152 Y N 0.549 121.011 120.300 0.271 0.000 2.133 152 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 152 Y C 2.372 178.370 175.900 0.163 0.000 1.134 152 Y CA 1.537 59.749 58.100 0.187 0.000 1.133 152 Y CB -0.580 37.953 38.460 0.123 0.000 0.987 152 Y HN -0.154 nan 8.280 nan 0.000 0.502 153 V N 0.670 120.783 119.914 0.332 0.000 2.295 153 V HA -0.316 3.803 4.120 -0.001 0.000 0.246 153 V C 2.113 178.333 176.094 0.210 0.000 1.049 153 V CA 2.178 64.610 62.300 0.219 0.000 1.024 153 V CB -0.745 31.212 31.823 0.222 0.000 0.648 153 V HN 0.426 nan 8.190 nan 0.000 0.447 154 D N 0.347 120.914 120.400 0.278 0.000 2.126 154 D HA -0.184 4.456 4.640 -0.001 0.000 0.190 154 D C 2.090 178.716 176.300 0.543 0.000 1.001 154 D CA 1.645 55.912 54.000 0.444 0.000 0.841 154 D CB -0.371 40.649 40.800 0.366 0.000 0.949 154 D HN 0.508 nan 8.370 nan 0.000 0.446 155 N N 0.524 119.461 118.700 0.396 0.000 2.216 155 N HA -0.099 4.641 4.740 -0.001 0.000 0.183 155 N C 2.209 177.733 175.510 0.023 0.000 1.017 155 N CA 0.209 53.407 53.050 0.246 0.000 0.861 155 N CB -0.097 38.542 38.487 0.254 0.000 0.986 155 N HN 0.224 nan 8.380 nan 0.000 0.428 156 L N 1.539 122.730 121.223 -0.053 0.000 2.042 156 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 156 L C 2.140 178.954 176.870 -0.093 0.000 1.076 156 L CA 1.107 55.862 54.840 -0.141 0.000 0.749 156 L CB -0.221 41.688 42.059 -0.250 0.000 0.893 156 L HN 0.094 nan 8.230 nan 0.000 0.432 157 L N -1.147 120.043 121.223 -0.054 0.000 2.141 157 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 157 L C 2.485 179.000 176.870 -0.591 0.000 1.094 157 L CA 0.767 55.478 54.840 -0.215 0.000 0.763 157 L CB -0.507 41.475 42.059 -0.130 0.000 0.908 157 L HN 0.167 nan 8.230 nan 0.000 0.437 158 V N 0.686 120.350 119.914 -0.418 0.000 2.250 158 V HA -0.376 3.744 4.120 -0.001 0.000 0.250 158 V C 2.558 178.318 176.094 -0.555 0.000 1.060 158 V CA 2.545 64.501 62.300 -0.573 0.000 1.030 158 V CB -0.870 30.711 31.823 -0.404 0.000 0.643 158 V HN 0.699 nan 8.190 nan 0.000 0.445 159 Q N -1.230 118.391 119.800 -0.299 0.000 2.269 159 Q HA -0.145 4.195 4.340 -0.001 0.000 0.201 159 Q C 2.190 178.101 176.000 -0.149 0.000 0.946 159 Q CA 1.427 57.113 55.803 -0.194 0.000 0.877 159 Q CB -0.442 28.244 28.738 -0.087 0.000 0.963 159 Q HN 0.499 nan 8.270 nan 0.000 0.472 160 F N 1.884 121.635 119.950 -0.332 0.000 2.146 160 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 160 F C 2.006 177.591 175.800 -0.358 0.000 1.096 160 F CA 0.556 58.385 58.000 -0.286 0.000 1.275 160 F CB -0.462 38.391 39.000 -0.244 0.000 1.008 160 F HN -0.088 nan 8.300 nan 0.000 0.480 161 V N -0.287 119.270 119.914 -0.594 0.000 2.287 161 V HA -0.338 3.782 4.120 -0.001 0.000 0.248 161 V C 2.524 178.276 176.094 -0.570 0.000 1.053 161 V CA 2.254 64.118 62.300 -0.727 0.000 1.027 161 V CB -1.059 30.127 31.823 -1.061 0.000 0.646 161 V HN 0.353 nan 8.190 nan 0.000 0.447 162 S N -0.633 114.742 115.700 -0.542 0.000 2.368 162 S HA -0.243 4.227 4.470 -0.001 0.000 0.225 162 S C 1.960 176.403 174.600 -0.262 0.000 1.030 162 S CA 1.605 59.563 58.200 -0.404 0.000 0.999 162 S CB -0.329 62.699 63.200 -0.286 0.000 0.844 162 S HN 0.560 nan 8.310 nan 0.000 0.459 163 K N 0.980 121.243 120.400 -0.228 0.000 2.152 163 K HA 0.015 4.334 4.320 -0.001 0.000 0.206 163 K C 1.486 177.973 176.600 -0.188 0.000 1.048 163 K CA 0.890 57.085 56.287 -0.154 0.000 0.933 163 K CB -0.325 32.168 32.500 -0.012 0.000 0.721 163 K HN 0.308 nan 8.250 nan 0.000 0.447 164 L N -0.521 120.509 121.223 -0.321 0.000 2.610 164 L HA 0.058 4.398 4.340 -0.001 0.000 0.232 164 L C 1.161 177.890 176.870 -0.235 0.000 1.149 164 L CA 0.472 55.118 54.840 -0.325 0.000 0.872 164 L CB -0.080 41.685 42.059 -0.491 0.000 0.992 164 L HN 0.473 nan 8.230 nan 0.000 0.447 165 G N -0.703 107.977 108.800 -0.200 0.000 2.176 165 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.232 165 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.232 165 G C 0.550 175.360 174.900 -0.150 0.000 0.986 165 G CA -0.285 44.733 45.100 -0.137 0.000 0.643 165 G HN 0.515 nan 8.290 nan 0.000 0.522 166 G N -0.374 108.280 108.800 -0.243 0.000 2.599 166 G HA2 0.541 4.501 3.960 -0.001 0.000 0.264 166 G HA3 0.541 4.501 3.960 -0.001 0.000 0.264 166 G C -0.168 174.496 174.900 -0.393 0.000 1.200 166 G CA -0.386 44.556 45.100 -0.264 0.000 0.896 166 G HN 0.345 nan 8.290 nan 0.000 0.536 167 K N 1.939 122.118 120.400 -0.369 0.000 2.575 167 K HA 0.216 4.536 4.320 -0.001 0.000 0.236 167 K C -2.013 174.249 176.600 -0.562 0.000 0.976 167 K CA -1.484 54.446 56.287 -0.595 0.000 0.985 167 K CB 2.881 35.416 32.500 0.058 0.000 1.198 167 K HN 0.132 nan 8.250 nan 0.000 0.464 168 P HA -0.159 nan 4.420 nan 0.000 0.215 168 P C -0.831 176.367 177.300 -0.170 0.000 1.157 168 P CA 1.364 64.070 63.100 -0.655 0.000 0.874 168 P CB 0.091 30.819 31.700 -1.620 0.000 0.790 169 W N -1.893 119.413 121.300 0.009 0.000 3.298 169 W HA 0.557 5.217 4.660 -0.001 0.000 0.302 169 W C -1.824 174.862 176.519 0.279 0.000 1.255 169 W CA -1.370 56.050 57.345 0.125 0.000 1.196 169 W CB -0.077 29.340 29.460 -0.070 0.000 1.364 169 W HN -0.166 nan 8.180 nan 0.000 0.566 170 I N -0.639 120.180 120.570 0.414 0.000 3.145 170 I HA 0.740 4.909 4.170 -0.001 0.000 0.313 170 I C -0.716 175.606 176.117 0.341 0.000 1.122 170 I CA -1.935 59.548 61.300 0.304 0.000 0.987 170 I CB 1.868 39.822 38.000 -0.077 0.000 1.236 170 I HN 0.483 nan 8.210 nan 0.000 0.453 171 L N 2.462 123.831 121.223 0.244 0.000 2.416 171 L HA 0.240 4.579 4.340 -0.001 0.000 0.272 171 L C 0.217 177.114 176.870 0.044 0.000 1.161 171 L CA -0.210 54.719 54.840 0.148 0.000 0.845 171 L CB -0.213 41.888 42.059 0.070 0.000 1.119 171 L HN 0.527 nan 8.230 nan 0.000 0.464 172 N N 2.729 121.428 118.700 -0.003 0.000 2.416 172 N HA 0.203 4.942 4.740 -0.001 0.000 0.265 172 N C -0.671 174.784 175.510 -0.092 0.000 1.195 172 N CA 0.013 53.040 53.050 -0.038 0.000 0.943 172 N CB 1.048 39.505 38.487 -0.050 0.000 1.115 172 N HN 0.396 nan 8.380 nan 0.000 0.481 173 V N -0.197 119.690 119.914 -0.045 0.000 2.769 173 V HA 0.432 4.551 4.120 -0.001 0.000 0.312 173 V C 0.091 176.181 176.094 -0.007 0.000 1.061 173 V CA -1.213 61.062 62.300 -0.042 0.000 0.931 173 V CB 2.212 34.048 31.823 0.022 0.000 1.010 173 V HN 0.317 nan 8.190 nan 0.000 0.433 174 D N 5.311 125.711 120.400 0.001 0.000 2.382 174 D HA 0.263 4.903 4.640 -0.001 0.000 0.259 174 D C -1.373 174.959 176.300 0.054 0.000 1.224 174 D CA -1.697 52.319 54.000 0.028 0.000 0.894 174 D CB 1.921 42.745 40.800 0.040 0.000 1.127 174 D HN 0.544 nan 8.370 nan 0.000 0.487 175 P HA -0.041 nan 4.420 nan 0.000 0.234 175 P C 0.306 177.653 177.300 0.078 0.000 1.167 175 P CA 0.690 63.830 63.100 0.066 0.000 0.763 175 P CB 0.430 32.159 31.700 0.048 0.000 0.835 176 E N -0.439 119.803 120.200 0.069 0.000 2.481 176 E HA 0.125 4.475 4.350 -0.001 0.000 0.198 176 E C 0.372 177.022 176.600 0.083 0.000 1.027 176 E CA 0.057 56.501 56.400 0.073 0.000 0.900 176 E CB 0.426 30.161 29.700 0.059 0.000 0.993 176 E HN 0.386 nan 8.360 nan 0.000 0.482 177 K N 0.268 120.721 120.400 0.087 0.000 2.295 177 K HA 0.512 4.832 4.320 -0.001 0.000 0.239 177 K C 0.468 177.126 176.600 0.097 0.000 0.991 177 K CA -0.200 56.138 56.287 0.085 0.000 0.845 177 K CB 1.998 34.548 32.500 0.083 0.000 1.197 177 K HN 0.089 nan 8.250 nan 0.000 0.441 178 G N 1.000 109.845 108.800 0.075 0.000 2.575 178 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.267 178 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.267 178 G C -0.599 174.363 174.900 0.103 0.000 1.264 178 G CA -0.398 44.753 45.100 0.085 0.000 0.935 178 G HN 0.512 nan 8.290 nan 0.000 0.568 179 S N 0.493 116.258 115.700 0.108 0.000 2.565 179 S HA 0.531 5.001 4.470 -0.001 0.000 0.290 179 S C 0.785 175.458 174.600 0.122 0.000 1.150 179 S CA -0.045 58.213 58.200 0.098 0.000 1.058 179 S CB 1.748 64.981 63.200 0.054 0.000 1.032 179 S HN 0.553 nan 8.310 nan 0.000 0.510 180 D N 1.182 121.651 120.400 0.115 0.000 2.149 180 D HA 0.071 4.711 4.640 -0.001 0.000 0.201 180 D C 0.800 177.074 176.300 -0.043 0.000 0.972 180 D CA 1.076 55.186 54.000 0.183 0.000 0.835 180 D CB 0.009 40.922 40.800 0.189 0.000 0.966 180 D HN 0.645 nan 8.370 nan 0.000 0.476 181 I N -2.887 117.572 120.570 -0.184 0.000 2.913 181 I HA 0.481 4.650 4.170 -0.001 0.000 0.302 181 I C -1.456 174.553 176.117 -0.180 0.000 1.246 181 I CA -1.220 59.911 61.300 -0.282 0.000 1.010 181 I CB 2.391 39.999 38.000 -0.653 0.000 1.259 181 I HN -0.381 nan 8.210 nan 0.000 0.434 182 I N 4.799 125.281 120.570 -0.147 0.000 2.406 182 I HA 0.447 4.617 4.170 -0.001 0.000 0.290 182 I C -0.486 175.564 176.117 -0.112 0.000 0.999 182 I CA -0.357 60.832 61.300 -0.186 0.000 1.124 182 I CB 1.886 39.708 38.000 -0.297 0.000 1.289 182 I HN 0.415 nan 8.210 nan 0.000 0.441 183 I N 5.475 125.967 120.570 -0.129 0.000 2.297 183 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 183 I C 0.793 176.923 176.117 0.022 0.000 1.033 183 I CA -0.325 60.954 61.300 -0.036 0.000 1.253 183 I CB 0.991 38.948 38.000 -0.071 0.000 1.396 183 I HN 0.704 nan 8.210 nan 0.000 0.476 184 G N 3.858 112.760 108.800 0.170 0.000 2.339 184 G HA2 0.494 4.454 3.960 -0.001 0.000 0.287 184 G HA3 0.494 4.454 3.960 -0.001 0.000 0.287 184 G C -0.394 174.717 174.900 0.352 0.000 1.163 184 G CA 0.006 45.255 45.100 0.249 0.000 0.872 184 G HN 0.540 nan 8.290 nan 0.000 0.464 185 T N 0.111 114.811 114.554 0.243 0.000 2.711 185 T HA 0.826 5.176 4.350 -0.001 0.000 0.302 185 T C 0.207 174.606 174.700 -0.502 0.000 1.373 185 T CA 0.990 62.989 62.100 -0.170 0.000 1.000 185 T CB 1.259 70.037 68.868 -0.150 0.000 1.483 185 T HN 2.100 nan 8.240 nan 0.000 0.499 186 G N 0.464 108.720 108.800 -0.906 0.000 2.250 186 G HA2 0.558 4.518 3.960 -0.001 0.000 0.252 186 G HA3 0.558 4.518 3.960 -0.001 0.000 0.252 186 G C -0.992 173.350 174.900 -0.930 0.000 1.325 186 G CA 0.035 44.727 45.100 -0.681 0.000 1.091 186 G HN 1.746 nan 8.290 nan 0.000 0.476 187 A N -1.860 120.686 122.820 -0.457 0.000 2.612 187 A HA 0.961 5.280 4.320 -0.001 0.000 0.293 187 A C -0.565 176.904 177.584 -0.192 0.000 1.075 187 A CA 0.563 52.407 52.037 -0.321 0.000 0.680 187 A CB 1.595 20.410 19.000 -0.310 0.000 1.279 187 A HN 1.716 nan 8.150 nan 0.000 0.411 188 T N 1.096 115.426 114.554 -0.373 0.000 2.912 188 T HA 0.457 4.807 4.350 -0.001 0.000 0.299 188 T C -0.620 173.923 174.700 -0.260 0.000 1.052 188 T CA -0.596 61.331 62.100 -0.288 0.000 0.996 188 T CB 1.357 70.059 68.868 -0.277 0.000 1.070 188 T HN 0.610 nan 8.240 nan 0.000 0.465 189 R N 2.334 122.749 120.500 -0.141 0.000 2.296 189 R HA 0.336 4.676 4.340 -0.001 0.000 0.323 189 R C 1.139 177.433 176.300 -0.009 0.000 1.067 189 R CA -0.292 55.762 56.100 -0.077 0.000 0.946 189 R CB 0.464 30.719 30.300 -0.074 0.000 0.991 189 R HN 0.615 nan 8.270 nan 0.000 0.448 190 I N 1.838 122.434 120.570 0.043 0.000 2.286 190 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 190 I C 0.233 176.350 176.117 0.001 0.000 1.115 190 I CA 1.409 62.745 61.300 0.059 0.000 1.392 190 I CB -0.190 37.853 38.000 0.072 0.000 1.065 190 I HN 0.765 nan 8.210 nan 0.000 0.418 191 D N -1.524 118.868 120.400 -0.013 0.000 2.764 191 D HA 0.019 4.659 4.640 -0.001 0.000 0.293 191 D C -1.062 175.221 176.300 -0.029 0.000 1.287 191 D CA -0.845 53.139 54.000 -0.027 0.000 0.768 191 D CB -0.022 40.756 40.800 -0.037 0.000 1.288 191 D HN -0.026 nan 8.370 nan 0.000 0.426 192 N N 0.720 119.402 118.700 -0.030 0.000 2.416 192 N HA 0.302 5.041 4.740 -0.001 0.000 0.265 192 N C 0.207 175.700 175.510 -0.028 0.000 1.195 192 N CA -0.144 52.887 53.050 -0.031 0.000 0.943 192 N CB 1.731 40.202 38.487 -0.027 0.000 1.115 192 N HN 0.528 nan 8.380 nan 0.000 0.481 193 V N 0.938 120.834 119.914 -0.030 0.000 0.396 193 V HA -0.170 3.950 4.120 -0.001 0.000 0.092 193 V C -0.419 175.662 176.094 -0.021 0.000 2.710 193 V CA 0.109 62.395 62.300 -0.023 0.000 3.798 193 V CB -0.919 30.892 31.823 -0.020 0.000 1.055 193 V HN 0.731 nan 8.190 nan 0.000 1.111 194 N N 1.342 120.031 118.700 -0.018 0.000 2.405 194 N HA 0.769 5.509 4.740 -0.001 0.000 0.299 194 N C -0.756 174.755 175.510 0.002 0.000 1.075 194 N CA -0.012 53.035 53.050 -0.004 0.000 0.884 194 N CB 2.439 40.929 38.487 0.004 0.000 1.194 194 N HN 0.548 nan 8.380 nan 0.000 0.491 195 L N -1.322 119.909 121.223 0.014 0.000 2.389 195 L HA 0.824 5.163 4.340 -0.001 0.000 0.249 195 L C -0.874 176.076 176.870 0.133 0.000 1.083 195 L CA -1.102 53.741 54.840 0.006 0.000 0.876 195 L CB 0.847 42.834 42.059 -0.121 0.000 1.489 195 L HN 0.470 nan 8.230 nan 0.000 0.412 196 F N -2.298 117.669 119.950 0.028 0.000 2.626 196 F HA 0.878 5.405 4.527 -0.000 0.000 0.311 196 F C -0.841 175.034 175.800 0.125 0.000 1.088 196 F CA -1.268 56.767 58.000 0.059 0.000 0.949 196 F CB 1.055 40.097 39.000 0.071 0.000 1.322 196 F HN 0.667 nan 8.300 nan 0.000 0.461 197 C N 2.540 121.970 119.300 0.215 0.000 2.364 197 C HA 0.831 5.290 4.460 -0.001 0.000 0.356 197 C C -0.405 174.783 174.990 0.329 0.000 1.201 197 C CA -0.551 58.525 59.018 0.097 0.000 2.227 197 C CB 0.372 28.198 27.740 0.144 0.000 2.387 197 C HN 0.769 nan 8.230 nan 0.000 0.546 198 F N 0.251 120.304 119.950 0.171 0.000 2.643 198 F HA 0.946 5.472 4.527 -0.000 0.000 0.314 198 F C -0.303 175.582 175.800 0.141 0.000 1.096 198 F CA -0.902 57.232 58.000 0.224 0.000 0.953 198 F CB 0.911 40.061 39.000 0.250 0.000 1.345 198 F HN 0.784 nan 8.300 nan 0.000 0.468 202 F N 2.376 122.261 119.950 -0.110 0.000 2.546 202 F HA 0.617 5.144 4.527 -0.001 0.000 0.320 202 F C 0.489 176.253 175.800 -0.060 0.000 1.076 202 F CA -0.808 57.157 58.000 -0.059 0.000 0.928 202 F CB 2.123 41.071 39.000 -0.087 0.000 1.189 202 F HN 0.266 nan 8.300 nan 0.000 0.465 203 K N 1.268 121.806 120.400 0.230 0.000 2.168 203 K HA 0.126 4.446 4.320 -0.001 0.000 0.258 203 K C 1.021 177.741 176.600 0.199 0.000 1.010 203 K CA -0.459 55.977 56.287 0.249 0.000 0.929 203 K CB 0.874 33.559 32.500 0.307 0.000 0.998 203 K HN 0.659 nan 8.250 nan 0.000 0.479 204 K N 0.512 121.025 120.400 0.188 0.000 2.360 204 K HA -0.162 4.158 4.320 -0.001 0.000 0.201 204 K C 0.373 177.051 176.600 0.131 0.000 1.046 204 K CA 1.935 58.309 56.287 0.146 0.000 0.940 204 K CB -0.034 32.560 32.500 0.156 0.000 0.748 204 K HN 0.538 nan 8.250 nan 0.000 0.465 205 D N -0.668 119.811 120.400 0.133 0.000 2.339 205 D HA 0.101 4.740 4.640 -0.001 0.000 0.217 205 D C 1.153 177.509 176.300 0.094 0.000 1.050 205 D CA 0.479 54.538 54.000 0.099 0.000 0.856 205 D CB 0.550 41.392 40.800 0.070 0.000 0.922 205 D HN 0.391 nan 8.370 nan 0.000 0.518 206 G N -0.883 107.971 108.800 0.090 0.000 2.213 206 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.226 206 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.226 206 G C 0.612 175.544 174.900 0.054 0.000 0.992 206 G CA 0.179 45.290 45.100 0.019 0.000 0.632 206 G HN 0.453 nan 8.290 nan 0.000 0.511 210 W N 2.201 123.497 121.300 -0.007 0.000 3.571 210 W HA 0.395 5.055 4.660 -0.000 0.000 0.294 210 W C -1.858 174.677 176.519 0.028 0.000 1.257 210 W CA -0.372 57.009 57.345 0.059 0.000 1.206 210 W CB 2.010 31.549 29.460 0.133 0.000 1.325 210 W HN 0.148 nan 8.180 nan 0.000 0.546 211 N N 2.089 120.812 118.700 0.038 0.000 2.260 211 N HA 0.458 5.198 4.740 -0.001 0.000 0.293 211 N C -1.510 174.138 175.510 0.230 0.000 1.058 211 N CA -0.475 52.680 53.050 0.175 0.000 0.824 211 N CB 2.621 41.201 38.487 0.156 0.000 1.551 211 N HN 0.040 nan 8.380 nan 0.000 0.475 212 E N 1.706 122.088 120.200 0.302 0.000 2.256 212 E HA 0.512 4.862 4.350 -0.001 0.000 0.267 212 E C -0.899 175.889 176.600 0.313 0.000 0.892 212 E CA -0.605 55.969 56.400 0.290 0.000 0.775 212 E CB 2.539 32.410 29.700 0.286 0.000 1.207 212 E HN 0.601 nan 8.360 nan 0.000 0.420 213 I N 1.124 121.861 120.570 0.278 0.000 2.498 213 I HA 0.122 4.291 4.170 -0.001 0.000 0.290 213 I C 0.316 176.584 176.117 0.251 0.000 1.032 213 I CA -0.478 61.009 61.300 0.312 0.000 1.073 213 I CB 1.893 40.019 38.000 0.209 0.000 1.251 213 I HN 0.424 nan 8.210 nan 0.000 0.426 214 S N 6.659 122.544 115.700 0.309 0.000 2.593 214 S HA 0.502 4.972 4.470 -0.001 0.000 0.269 214 S C -2.385 172.280 174.600 0.108 0.000 1.334 214 S CA -1.032 57.305 58.200 0.227 0.000 1.015 214 S CB 0.454 63.802 63.200 0.246 0.000 0.912 214 S HN 0.286 nan 8.310 nan 0.000 0.541 215 P HA 0.167 nan 4.420 nan 0.000 0.271 215 P C -0.327 176.935 177.300 -0.064 0.000 1.238 215 P CA -0.333 62.728 63.100 -0.065 0.000 0.794 215 P CB 0.095 31.726 31.700 -0.115 0.000 0.959 216 I N 0.007 120.550 120.570 -0.045 0.000 2.556 216 I HA 0.118 4.288 4.170 -0.001 0.000 0.284 216 I C 0.572 176.648 176.117 -0.069 0.000 1.114 216 I CA 0.420 61.721 61.300 0.001 0.000 1.418 216 I CB 0.155 38.159 38.000 0.006 0.000 1.394 216 I HN 0.022 nan 8.210 nan 0.000 0.552 217 V N 3.053 122.931 119.914 -0.059 0.000 3.103 217 V HA 0.529 4.649 4.120 -0.001 0.000 0.311 217 V C -0.036 176.046 176.094 -0.020 0.000 1.322 217 V CA -0.854 61.394 62.300 -0.087 0.000 1.063 217 V CB 2.120 33.810 31.823 -0.221 0.000 1.090 217 V HN 0.775 nan 8.190 nan 0.000 0.462 218 T N -2.557 111.996 114.554 -0.001 0.000 2.927 218 T HA 0.322 4.671 4.350 -0.001 0.000 0.281 218 T C 1.158 175.881 174.700 0.040 0.000 0.998 218 T CA 0.387 62.494 62.100 0.012 0.000 1.019 218 T CB 1.422 70.298 68.868 0.013 0.000 1.061 218 T HN 0.664 nan 8.240 nan 0.000 0.518 219 S N 0.568 116.279 115.700 0.019 0.000 2.453 219 S HA -0.214 4.256 4.470 -0.001 0.000 0.250 219 S C 1.956 176.612 174.600 0.093 0.000 1.044 219 S CA 2.018 60.239 58.200 0.035 0.000 1.010 219 S CB -0.977 62.224 63.200 0.002 0.000 0.793 219 S HN 0.960 nan 8.310 nan 0.000 0.493 220 S N -0.522 115.225 115.700 0.080 0.000 2.558 220 S HA 0.183 4.652 4.470 -0.001 0.000 0.217 220 S C 0.837 175.503 174.600 0.111 0.000 0.975 220 S CA 0.004 58.253 58.200 0.082 0.000 0.912 220 S CB -0.056 63.178 63.200 0.055 0.000 0.776 220 S HN 0.633 nan 8.310 nan 0.000 0.526 221 E N -0.195 120.097 120.200 0.155 0.000 2.651 221 E HA 0.201 4.551 4.350 -0.001 0.000 0.208 221 E C 0.380 177.144 176.600 0.273 0.000 0.997 221 E CA -0.389 56.143 56.400 0.220 0.000 1.020 221 E CB 0.013 29.898 29.700 0.308 0.000 1.052 221 E HN 0.702 nan 8.360 nan 0.000 0.465 222 Y N 1.603 121.951 120.300 0.080 0.000 2.049 222 Y HA -0.317 4.233 4.550 -0.001 0.000 0.277 222 Y C 1.883 177.812 175.900 0.048 0.000 1.143 222 Y CA 1.488 59.619 58.100 0.051 0.000 1.115 222 Y CB 0.059 38.521 38.460 0.002 0.000 0.975 222 Y HN 0.050 nan 8.280 nan 0.000 0.487 223 L N -0.457 120.603 121.223 -0.272 0.000 2.017 223 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 223 L C 2.442 179.170 176.870 -0.236 0.000 1.073 223 L CA 1.833 56.435 54.840 -0.396 0.000 0.745 223 L CB -1.173 40.735 42.059 -0.252 0.000 0.894 223 L HN 0.298 nan 8.230 nan 0.000 0.432 224 T N -1.064 113.413 114.554 -0.128 0.000 2.665 224 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 224 T C 1.724 176.271 174.700 -0.255 0.000 1.035 224 T CA 1.747 63.737 62.100 -0.183 0.000 1.151 224 T CB -0.344 68.418 68.868 -0.178 0.000 0.862 224 T HN 0.256 nan 8.240 nan 0.000 0.438 225 Y N 0.162 120.432 120.300 -0.051 0.000 2.395 225 Y HA 0.152 4.701 4.550 -0.000 0.000 0.293 225 Y C 2.024 177.891 175.900 -0.056 0.000 1.123 225 Y CA 0.029 58.120 58.100 -0.014 0.000 1.227 225 Y CB -0.243 38.248 38.460 0.052 0.000 1.012 225 Y HN 0.090 nan 8.280 nan 0.000 0.552 226 L N 0.939 122.137 121.223 -0.042 0.000 2.042 226 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 226 L C 2.311 179.096 176.870 -0.142 0.000 1.076 226 L CA 1.918 56.669 54.840 -0.147 0.000 0.749 226 L CB -0.631 41.188 42.059 -0.401 0.000 0.893 226 L HN 0.100 nan 8.230 nan 0.000 0.432 227 K N -0.991 119.309 120.400 -0.167 0.000 2.031 227 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 227 K C 2.087 178.602 176.600 -0.142 0.000 1.049 227 K CA 1.448 57.640 56.287 -0.159 0.000 0.939 227 K CB -0.121 32.283 32.500 -0.161 0.000 0.717 227 K HN 0.561 nan 8.250 nan 0.000 0.438 228 S N -0.340 115.277 115.700 -0.139 0.000 2.428 228 S HA -0.077 4.393 4.470 -0.001 0.000 0.230 228 S C 1.822 176.395 174.600 -0.045 0.000 1.014 228 S CA 1.426 59.561 58.200 -0.108 0.000 0.957 228 S CB -0.337 62.776 63.200 -0.145 0.000 0.784 228 S HN 0.276 nan 8.310 nan 0.000 0.499 229 T N 2.817 117.374 114.554 0.005 0.000 2.851 229 T HA 0.198 4.547 4.350 -0.001 0.000 0.262 229 T C 1.734 176.432 174.700 -0.004 0.000 1.043 229 T CA 1.083 63.220 62.100 0.060 0.000 1.140 229 T CB -0.447 68.494 68.868 0.123 0.000 0.872 229 T HN 0.336 nan 8.240 nan 0.000 0.446 230 I N 1.065 121.596 120.570 -0.064 0.000 2.118 230 I HA -0.259 3.910 4.170 -0.001 0.000 0.241 230 I C 2.637 178.640 176.117 -0.190 0.000 1.070 230 I CA 1.523 62.759 61.300 -0.106 0.000 1.327 230 I CB -0.314 37.608 38.000 -0.130 0.000 1.034 230 I HN 0.187 nan 8.210 nan 0.000 0.405 231 K N 0.658 120.887 120.400 -0.284 0.000 2.009 231 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 231 K C 2.218 178.339 176.600 -0.799 0.000 1.049 231 K CA 1.664 57.591 56.287 -0.601 0.000 0.929 231 K CB -0.244 31.913 32.500 -0.571 0.000 0.714 231 K HN 0.165 nan 8.250 nan 0.000 0.440 232 K N 0.708 120.884 120.400 -0.373 0.000 2.074 232 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 232 K C 2.004 178.589 176.600 -0.025 0.000 1.048 232 K CA 1.042 57.272 56.287 -0.095 0.000 0.926 232 K CB -0.238 32.316 32.500 0.089 0.000 0.713 232 K HN -0.044 nan 8.250 nan 0.000 0.444 233 V N -0.011 119.901 119.914 -0.004 0.000 2.427 233 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 233 V C 1.822 177.887 176.094 -0.049 0.000 1.051 233 V CA 1.406 63.763 62.300 0.095 0.000 1.048 233 V CB 0.117 32.037 31.823 0.162 0.000 0.666 233 V HN 0.121 nan 8.190 nan 0.000 0.456 234 V N -0.599 119.238 119.914 -0.129 0.000 2.323 234 V HA -0.197 3.923 4.120 -0.001 0.000 0.244 234 V C 2.282 178.365 176.094 -0.018 0.000 1.041 234 V CA 2.000 64.268 62.300 -0.053 0.000 1.025 234 V CB -0.945 30.813 31.823 -0.108 0.000 0.656 234 V HN 0.560 nan 8.190 nan 0.000 0.451 235 Y N 1.757 122.001 120.300 -0.093 0.000 2.102 235 Y HA -0.231 4.319 4.550 -0.001 0.000 0.280 235 Y C 2.593 178.298 175.900 -0.324 0.000 1.178 235 Y CA 1.227 59.234 58.100 -0.155 0.000 1.146 235 Y CB -1.723 36.679 38.460 -0.096 0.000 0.968 235 Y HN 0.258 nan 8.280 nan 0.000 0.504 236 G N -0.629 107.975 108.800 -0.328 0.000 2.433 236 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 236 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 236 G C 1.697 175.677 174.900 -1.533 0.000 1.186 236 G CA 0.916 45.304 45.100 -1.186 0.000 0.779 236 G HN 0.452 nan 8.290 nan 0.000 0.543 237 F N 1.819 121.168 119.950 -1.002 0.000 2.134 237 F HA 0.021 4.548 4.527 -0.001 0.000 0.299 237 F C 2.405 178.029 175.800 -0.293 0.000 1.097 237 F CA 2.024 59.744 58.000 -0.467 0.000 1.264 237 F CB -0.148 38.730 39.000 -0.203 0.000 1.001 237 F HN 0.114 nan 8.300 nan 0.000 0.479 238 K N 1.192 121.200 120.400 -0.654 0.000 2.155 238 K HA -0.143 4.177 4.320 -0.001 0.000 0.203 238 K C 2.133 178.486 176.600 -0.411 0.000 1.052 238 K CA 1.510 57.406 56.287 -0.652 0.000 0.948 238 K CB -0.412 31.922 32.500 -0.277 0.000 0.728 238 K HN 0.413 nan 8.250 nan 0.000 0.448 239 K N -0.114 120.076 120.400 -0.351 0.000 2.209 239 K HA -0.078 4.242 4.320 -0.001 0.000 0.204 239 K C 0.948 177.424 176.600 -0.206 0.000 1.048 239 K CA 1.706 57.846 56.287 -0.245 0.000 0.940 239 K CB -0.088 32.279 32.500 -0.221 0.000 0.729 239 K HN 0.186 nan 8.250 nan 0.000 0.451 240 S N -0.972 114.571 115.700 -0.261 0.000 2.749 240 S HA 0.238 4.707 4.470 -0.001 0.000 0.246 240 S C -0.269 174.293 174.600 -0.064 0.000 1.023 240 S CA -0.896 57.251 58.200 -0.088 0.000 1.012 240 S CB 0.182 63.419 63.200 0.063 0.000 0.942 240 S HN 0.256 nan 8.310 nan 0.000 0.531 241 N N 2.209 120.783 118.700 -0.210 0.000 2.664 241 N HA 0.216 4.956 4.740 -0.001 0.000 0.287 241 N C -2.569 172.855 175.510 -0.143 0.000 1.869 241 N CA -0.743 52.239 53.050 -0.114 0.000 0.832 241 N CB 1.690 40.145 38.487 -0.053 0.000 1.293 241 N HN 0.291 nan 8.380 nan 0.000 0.498 242 P HA -0.005 nan 4.420 nan 0.000 0.229 242 P C 0.246 177.541 177.300 -0.008 0.000 1.160 242 P CA 1.014 64.063 63.100 -0.084 0.000 0.777 242 P CB 0.477 32.139 31.700 -0.065 0.000 0.814 243 D N -1.974 118.447 120.400 0.034 0.000 2.325 243 D HA -0.015 4.625 4.640 -0.001 0.000 0.225 243 D C -0.152 176.243 176.300 0.158 0.000 1.096 243 D CA 0.079 54.118 54.000 0.065 0.000 0.844 243 D CB -0.140 40.677 40.800 0.027 0.000 0.925 243 D HN 0.203 nan 8.370 nan 0.000 0.513 244 W N 3.161 124.443 121.300 -0.030 0.000 2.228 244 W HA 0.164 4.824 4.660 -0.001 0.000 0.364 244 W C -0.164 176.397 176.519 0.070 0.000 0.917 244 W CA -1.501 55.869 57.345 0.042 0.000 1.513 244 W CB -0.317 29.199 29.460 0.094 0.000 1.494 244 W HN -0.187 nan 8.180 nan 0.000 0.346 245 D N 3.763 124.415 120.400 0.420 0.000 2.348 245 D HA 0.027 4.666 4.640 -0.001 0.000 0.259 245 D C -0.401 176.074 176.300 0.292 0.000 1.296 245 D CA 0.236 54.394 54.000 0.263 0.000 0.931 245 D CB 0.714 41.624 40.800 0.183 0.000 1.067 245 D HN -0.024 nan 8.370 nan 0.000 0.503 246 V N 5.302 125.298 119.914 0.137 0.000 2.415 246 V HA 0.055 4.175 4.120 -0.001 0.000 0.267 246 V C 1.331 177.474 176.094 0.082 0.000 1.042 246 V CA 0.275 62.595 62.300 0.034 0.000 1.000 246 V CB 0.788 32.559 31.823 -0.087 0.000 1.015 246 V HN 0.584 nan 8.190 nan 0.000 0.478 247 E N 3.102 123.374 120.200 0.121 0.000 2.447 247 E HA 0.162 4.512 4.350 -0.001 0.000 0.204 247 E C -0.003 176.672 176.600 0.126 0.000 0.977 247 E CA 0.166 56.639 56.400 0.122 0.000 0.950 247 E CB 0.651 30.429 29.700 0.130 0.000 0.975 247 E HN 0.559 nan 8.360 nan 0.000 0.496 248 K N 1.140 121.612 120.400 0.120 0.000 2.507 248 K HA 0.435 4.755 4.320 -0.001 0.000 0.252 248 K C -1.497 175.162 176.600 0.099 0.000 0.943 248 K CA -0.517 55.853 56.287 0.138 0.000 0.808 248 K CB 2.442 35.024 32.500 0.137 0.000 1.142 248 K HN -0.140 nan 8.250 nan 0.000 0.426 249 L N 1.204 122.507 121.223 0.134 0.000 2.401 249 L HA 0.638 4.978 4.340 -0.001 0.000 0.266 249 L C -1.344 175.599 176.870 0.122 0.000 0.991 249 L CA 0.120 55.002 54.840 0.070 0.000 0.818 249 L CB 2.633 44.718 42.059 0.045 0.000 1.321 249 L HN 0.570 nan 8.230 nan 0.000 0.413 250 T N 4.862 119.439 114.554 0.039 0.000 2.921 250 T HA 0.659 5.009 4.350 -0.001 0.000 0.297 250 T C -1.346 173.336 174.700 -0.030 0.000 1.013 250 T CA -0.300 61.833 62.100 0.055 0.000 0.990 250 T CB 1.284 70.190 68.868 0.063 0.000 1.023 250 T HN 0.311 nan 8.240 nan 0.000 0.447 251 L N 3.359 124.610 121.223 0.047 0.000 2.322 251 L HA 0.452 4.792 4.340 -0.001 0.000 0.281 251 L C -0.012 176.964 176.870 0.176 0.000 1.014 251 L CA -0.419 54.439 54.840 0.030 0.000 0.815 251 L CB 1.082 43.162 42.059 0.034 0.000 1.247 251 L HN 0.694 nan 8.230 nan 0.000 0.421 252 H N 2.516 121.613 119.070 0.044 0.000 2.581 252 H HA 0.501 5.057 4.556 -0.001 0.000 0.308 252 H C -0.815 174.548 175.328 0.059 0.000 1.040 252 H CA -0.925 55.150 56.048 0.045 0.000 1.231 252 H CB 1.375 31.140 29.762 0.006 0.000 1.396 252 H HN 0.271 nan 8.280 nan 0.000 0.467 253 V N 3.826 123.846 119.914 0.177 0.000 2.439 253 V HA 0.299 4.419 4.120 -0.001 0.000 0.282 253 V C 0.251 176.347 176.094 0.004 0.000 1.039 253 V CA -0.323 62.007 62.300 0.050 0.000 0.913 253 V CB 1.185 32.982 31.823 -0.044 0.000 0.983 253 V HN 0.914 nan 8.190 nan 0.000 0.460 254 S N 2.599 118.335 115.700 0.059 0.000 2.776 254 S HA 0.998 5.467 4.470 -0.001 0.000 0.292 254 S C -0.236 174.424 174.600 0.099 0.000 1.187 254 S CA -0.282 57.951 58.200 0.055 0.000 0.834 254 S CB 1.773 65.032 63.200 0.098 0.000 1.199 254 S HN 2.288 nan 8.310 nan 0.000 0.514 255 G N 0.357 109.192 108.800 0.058 0.000 2.770 255 G HA2 0.050 4.010 3.960 -0.001 0.000 0.686 255 G HA3 0.050 4.010 3.960 -0.001 0.000 0.686 255 G C -1.320 173.548 174.900 -0.053 0.000 1.180 255 G CA -1.038 44.086 45.100 0.040 0.000 0.767 255 G HN 0.754 nan 8.290 nan 0.000 0.646 256 K N 1.621 121.983 120.400 -0.063 0.000 2.382 256 K HA 0.379 4.699 4.320 -0.001 0.000 0.286 256 K C 0.988 177.499 176.600 -0.148 0.000 1.062 256 K CA 0.364 56.599 56.287 -0.088 0.000 1.000 256 K CB 0.361 32.823 32.500 -0.063 0.000 0.954 256 K HN 0.758 nan 8.250 nan 0.000 0.470 257 R N 2.068 122.455 120.500 -0.190 0.000 2.766 257 R HA 0.487 4.826 4.340 -0.001 0.000 0.270 257 R C -3.059 173.067 176.300 -0.290 0.000 1.035 257 R CA -2.022 53.880 56.100 -0.330 0.000 0.911 257 R CB -0.032 29.992 30.300 -0.459 0.000 1.243 257 R HN 0.166 nan 8.270 nan 0.000 0.460 258 P HA 0.083 nan 4.420 nan 0.000 0.268 258 P C -0.831 176.418 177.300 -0.085 0.000 1.208 258 P CA -0.224 62.760 63.100 -0.193 0.000 0.777 258 P CB 0.487 32.087 31.700 -0.168 0.000 0.875 262 D N 0.810 121.237 120.400 0.045 0.000 2.117 262 D HA -0.041 4.599 4.640 -0.001 0.000 0.198 262 D C 1.673 177.979 176.300 0.009 0.000 0.982 262 D CA 1.696 55.707 54.000 0.018 0.000 0.828 262 D CB -0.422 40.381 40.800 0.006 0.000 0.967 262 D HN 0.481 nan 8.370 nan 0.000 0.464 263 G N 0.578 109.384 108.800 0.010 0.000 2.422 263 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 263 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 263 G C 1.458 176.338 174.900 -0.033 0.000 1.146 263 G CA 0.678 45.770 45.100 -0.013 0.000 0.769 263 G HN 0.296 nan 8.290 nan 0.000 0.547 264 E N -0.016 120.179 120.200 -0.009 0.000 2.023 264 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 264 E C 2.638 179.233 176.600 -0.010 0.000 1.003 264 E CA 1.686 58.069 56.400 -0.028 0.000 0.809 264 E CB -0.174 29.564 29.700 0.063 0.000 0.755 264 E HN 0.368 nan 8.360 nan 0.000 0.449 265 T N 1.097 115.669 114.554 0.031 0.000 2.720 265 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 265 T C 1.811 176.505 174.700 -0.009 0.000 1.037 265 T CA 1.632 63.742 62.100 0.017 0.000 1.144 265 T CB -0.240 68.628 68.868 -0.001 0.000 0.864 265 T HN 0.176 nan 8.240 nan 0.000 0.444 266 K N 0.924 121.313 120.400 -0.018 0.000 2.020 266 K HA -0.172 4.148 4.320 -0.001 0.000 0.212 266 K C 2.222 178.794 176.600 -0.048 0.000 1.050 266 K CA 1.883 58.153 56.287 -0.028 0.000 0.929 266 K CB -0.370 32.114 32.500 -0.027 0.000 0.714 266 K HN 0.474 nan 8.250 nan 0.000 0.443 267 I N -0.567 119.960 120.570 -0.071 0.000 2.493 267 I HA -0.159 4.011 4.170 -0.001 0.000 0.254 267 I C 1.880 177.933 176.117 -0.106 0.000 1.160 267 I CA 1.213 62.455 61.300 -0.098 0.000 1.445 267 I CB -0.410 37.508 38.000 -0.136 0.000 1.086 267 I HN 0.062 nan 8.210 nan 0.000 0.433 268 L N 0.543 121.709 121.223 -0.094 0.000 2.056 268 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 268 L C 2.603 179.398 176.870 -0.125 0.000 1.078 268 L CA 1.520 56.298 54.840 -0.103 0.000 0.749 268 L CB -0.653 41.370 42.059 -0.060 0.000 0.901 268 L HN 0.190 nan 8.230 nan 0.000 0.433 269 K N 0.061 120.419 120.400 -0.070 0.000 2.147 269 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 269 K C 1.957 178.495 176.600 -0.103 0.000 1.049 269 K CA 1.321 57.569 56.287 -0.064 0.000 0.936 269 K CB -0.052 32.475 32.500 0.045 0.000 0.722 269 K HN 0.393 nan 8.250 nan 0.000 0.446 270 E N -0.103 120.045 120.200 -0.088 0.000 2.112 270 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 270 E C 1.904 178.438 176.600 -0.111 0.000 0.979 270 E CA 1.253 57.604 56.400 -0.083 0.000 0.814 270 E CB -0.044 29.614 29.700 -0.069 0.000 0.762 270 E HN 0.222 nan 8.360 nan 0.000 0.460 271 T N 1.279 115.752 114.554 -0.134 0.000 2.665 271 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 271 T C 2.153 176.743 174.700 -0.183 0.000 1.035 271 T CA 1.335 63.343 62.100 -0.152 0.000 1.151 271 T CB -0.337 68.433 68.868 -0.164 0.000 0.862 271 T HN -0.023 nan 8.240 nan 0.000 0.438 272 V N 1.630 121.385 119.914 -0.265 0.000 2.261 272 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 272 V C 2.706 178.668 176.094 -0.219 0.000 1.047 272 V CA 1.606 63.696 62.300 -0.350 0.000 1.015 272 V CB -0.629 30.724 31.823 -0.783 0.000 0.642 272 V HN 0.352 nan 8.190 nan 0.000 0.446 273 E N 0.350 120.450 120.200 -0.167 0.000 2.114 273 E HA -0.277 4.073 4.350 -0.001 0.000 0.199 273 E C 2.161 178.726 176.600 -0.057 0.000 1.008 273 E CA 1.792 58.145 56.400 -0.078 0.000 0.810 273 E CB -0.387 29.284 29.700 -0.048 0.000 0.739 273 E HN 0.722 nan 8.360 nan 0.000 0.456 274 E N -0.028 120.132 120.200 -0.065 0.000 2.152 274 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 274 E C 2.201 178.791 176.600 -0.016 0.000 0.983 274 E CA 0.456 56.836 56.400 -0.034 0.000 0.818 274 E CB -0.055 29.625 29.700 -0.034 0.000 0.758 274 E HN 0.221 nan 8.360 nan 0.000 0.467 275 L N 0.703 121.900 121.223 -0.042 0.000 2.313 275 L HA -0.081 4.259 4.340 -0.001 0.000 0.214 275 L C 2.259 179.127 176.870 -0.003 0.000 1.119 275 L CA 0.707 55.538 54.840 -0.015 0.000 0.809 275 L CB -0.223 41.801 42.059 -0.059 0.000 0.933 275 L HN 0.005 nan 8.230 nan 0.000 0.449 276 K N 0.711 121.099 120.400 -0.020 0.000 2.002 276 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 276 K C 2.044 178.649 176.600 0.009 0.000 1.048 276 K CA 1.334 57.620 56.287 -0.001 0.000 0.930 276 K CB -0.034 32.464 32.500 -0.003 0.000 0.714 276 K HN 0.266 nan 8.250 nan 0.000 0.438 277 K N 0.759 121.162 120.400 0.005 0.000 2.296 277 K HA -0.093 4.227 4.320 -0.001 0.000 0.200 277 K C 1.866 178.472 176.600 0.010 0.000 1.048 277 K CA 0.833 57.125 56.287 0.007 0.000 0.966 277 K CB 0.123 32.624 32.500 0.003 0.000 0.754 277 K HN 0.231 nan 8.250 nan 0.000 0.466 278 Q N 0.717 120.529 119.800 0.020 0.000 2.444 278 Q HA 0.010 4.349 4.340 -0.001 0.000 0.206 278 Q C -0.699 175.313 176.000 0.021 0.000 0.948 278 Q CA 0.163 55.980 55.803 0.024 0.000 0.946 278 Q CB 0.190 28.964 28.738 0.059 0.000 1.027 278 Q HN 0.214 nan 8.270 nan 0.000 0.513 282 S N 2.061 117.796 115.700 0.059 0.000 2.561 282 S HA 0.135 4.605 4.470 -0.001 0.000 0.294 282 S C 1.316 175.950 174.600 0.057 0.000 1.294 282 S CA 0.680 58.919 58.200 0.065 0.000 1.055 282 S CB 0.337 63.586 63.200 0.082 0.000 0.819 282 S HN 0.907 nan 8.310 nan 0.000 0.503 283 R N 2.219 122.749 120.500 0.051 0.000 2.241 283 R HA -0.058 4.281 4.340 -0.001 0.000 0.224 283 R C 0.306 176.643 176.300 0.060 0.000 1.101 283 R CA 1.292 57.420 56.100 0.048 0.000 0.995 283 R CB -0.199 30.124 30.300 0.039 0.000 0.870 283 R HN 0.681 nan 8.270 nan 0.000 0.463 284 D N 0.583 121.025 120.400 0.069 0.000 2.388 284 D HA 0.028 4.668 4.640 -0.001 0.000 0.221 284 D C 0.098 176.461 176.300 0.105 0.000 1.133 284 D CA -0.043 54.005 54.000 0.079 0.000 0.831 284 D CB 0.470 41.312 40.800 0.069 0.000 0.962 284 D HN -0.100 nan 8.370 nan 0.000 0.502 285 V N 1.652 121.634 119.914 0.115 0.000 2.720 285 V HA -0.102 4.017 4.120 -0.001 0.000 0.307 285 V C 0.201 176.418 176.094 0.205 0.000 1.071 285 V CA 0.435 62.822 62.300 0.145 0.000 1.199 285 V CB 0.519 32.414 31.823 0.121 0.000 0.900 285 V HN -0.060 nan 8.190 nan 0.000 0.494 286 K N 7.067 127.598 120.400 0.218 0.000 2.235 286 K HA 0.428 4.748 4.320 -0.001 0.000 0.266 286 K C -0.950 175.845 176.600 0.324 0.000 0.980 286 K CA -0.259 56.188 56.287 0.267 0.000 0.849 286 K CB 1.805 34.472 32.500 0.279 0.000 1.098 286 K HN 0.779 nan 8.250 nan 0.000 0.445 287 Y N -0.861 119.506 120.300 0.111 0.000 2.581 287 Y HA 0.776 5.326 4.550 -0.001 0.000 0.345 287 Y C -1.545 174.225 175.900 -0.216 0.000 1.036 287 Y CA -1.288 56.821 58.100 0.015 0.000 1.042 287 Y CB 1.610 40.051 38.460 -0.032 0.000 1.289 287 Y HN 0.505 nan 8.280 nan 0.000 0.471 288 A N 2.667 125.464 122.820 -0.040 0.000 2.515 288 A HA 0.784 5.103 4.320 -0.001 0.000 0.298 288 A C -1.834 175.757 177.584 0.011 0.000 1.059 288 A CA -0.848 51.011 52.037 -0.296 0.000 0.698 288 A CB 1.196 19.948 19.000 -0.412 0.000 1.289 288 A HN 0.757 nan 8.150 nan 0.000 0.404 289 I N 2.179 122.730 120.570 -0.032 0.000 2.355 289 I HA 0.384 4.554 4.170 -0.001 0.000 0.288 289 I C -0.800 175.332 176.117 0.025 0.000 0.999 289 I CA -0.116 61.215 61.300 0.052 0.000 1.163 289 I CB 1.280 39.324 38.000 0.073 0.000 1.316 289 I HN 0.451 nan 8.210 nan 0.000 0.454 290 L N 6.140 127.435 121.223 0.121 0.000 2.341 290 L HA 0.493 4.833 4.340 -0.001 0.000 0.278 290 L C -0.385 176.630 176.870 0.241 0.000 1.005 290 L CA -0.698 54.207 54.840 0.108 0.000 0.818 290 L CB 1.366 43.484 42.059 0.097 0.000 1.259 290 L HN 0.558 nan 8.230 nan 0.000 0.418 291 H N 4.403 123.478 119.070 0.007 0.000 2.562 291 H HA 0.454 5.010 4.556 -0.000 0.000 0.314 291 H C -0.748 174.568 175.328 -0.021 0.000 1.079 291 H CA -0.753 55.298 56.048 0.005 0.000 1.349 291 H CB 1.493 31.261 29.762 0.009 0.000 1.432 291 H HN 0.318 nan 8.280 nan 0.000 0.479 292 L N 3.984 125.249 121.223 0.069 0.000 2.305 292 L HA 0.374 4.714 4.340 -0.001 0.000 0.284 292 L C -0.417 176.455 176.870 0.004 0.000 1.013 292 L CA -0.868 53.969 54.840 -0.005 0.000 0.819 292 L CB 1.050 43.058 42.059 -0.086 0.000 1.227 292 L HN 0.620 nan 8.230 nan 0.000 0.417 293 N N 1.845 120.550 118.700 0.009 0.000 2.249 293 N HA 0.356 5.096 4.740 -0.001 0.000 0.296 293 N C -0.814 174.699 175.510 0.005 0.000 1.051 293 N CA -0.749 52.307 53.050 0.009 0.000 0.815 293 N CB 2.135 40.638 38.487 0.025 0.000 1.487 293 N HN 0.491 nan 8.380 nan 0.000 0.475 294 E N 0.231 120.433 120.200 0.004 0.000 2.374 294 E HA 0.341 4.690 4.350 -0.001 0.000 0.260 294 E C 0.155 176.761 176.600 0.011 0.000 1.101 294 E CA -0.095 56.309 56.400 0.006 0.000 0.907 294 E CB 0.857 30.560 29.700 0.006 0.000 1.014 294 E HN 0.690 nan 8.360 nan 0.000 0.427 295 T N -2.118 112.439 114.554 0.003 0.000 2.858 295 T HA 0.263 4.613 4.350 -0.001 0.000 0.285 295 T C 0.055 174.723 174.700 -0.053 0.000 1.052 295 T CA -1.027 61.056 62.100 -0.030 0.000 1.009 295 T CB 1.149 69.984 68.868 -0.056 0.000 1.241 295 T HN 0.579 nan 8.240 nan 0.000 0.542 296 H N -0.701 118.370 119.070 0.002 0.000 2.597 296 H HA 0.460 5.016 4.556 -0.001 0.000 0.370 296 H C -2.839 172.401 175.328 -0.148 0.000 1.281 296 H CA -1.858 54.124 56.048 -0.110 0.000 1.422 296 H CB -0.535 29.101 29.762 -0.211 0.000 1.524 296 H HN 0.316 nan 8.280 nan 0.000 0.607 297 P HA 0.112 nan 4.420 nan 0.000 0.271 297 P C -1.069 176.130 177.300 -0.169 0.000 1.218 297 P CA 0.210 63.271 63.100 -0.064 0.000 0.780 297 P CB 0.236 31.846 31.700 -0.150 0.000 0.901 298 F N 0.346 120.259 119.950 -0.061 0.000 2.551 298 F HA 0.411 4.938 4.527 -0.001 0.000 0.316 298 F C -0.287 175.442 175.800 -0.119 0.000 1.089 298 F CA -0.382 57.613 58.000 -0.007 0.000 0.915 298 F CB 1.122 40.165 39.000 0.072 0.000 1.186 298 F HN 0.286 nan 8.300 nan 0.000 0.456 299 W N 3.744 125.197 121.300 0.254 0.000 2.304 299 W HA 0.557 5.217 4.660 -0.001 0.000 0.313 299 W C -0.141 176.500 176.519 0.203 0.000 1.323 299 W CA -0.446 57.004 57.345 0.176 0.000 1.223 299 W CB 0.904 30.429 29.460 0.109 0.000 1.237 299 W HN 0.389 nan 8.180 nan 0.000 0.535 303 D N 1.972 122.337 120.400 -0.057 0.000 2.371 303 D HA 0.417 5.057 4.640 -0.001 0.000 0.256 303 D C -1.482 174.794 176.300 -0.039 0.000 1.193 303 D CA -1.033 52.943 54.000 -0.040 0.000 0.881 303 D CB 0.956 41.718 40.800 -0.063 0.000 1.143 303 D HN 0.191 nan 8.370 nan 0.000 0.473 304 P HA -0.048 nan 4.420 nan 0.000 0.263 304 P C 0.358 177.662 177.300 0.006 0.000 1.175 304 P CA 0.080 63.194 63.100 0.023 0.000 0.761 304 P CB 0.522 32.243 31.700 0.034 0.000 0.794 305 N N 2.870 121.583 118.700 0.023 0.000 2.853 305 N HA -0.279 4.460 4.740 -0.001 0.000 0.231 305 N C 0.853 176.357 175.510 -0.011 0.000 0.872 305 N CA 2.174 55.234 53.050 0.018 0.000 1.144 305 N CB -1.605 36.896 38.487 0.023 0.000 1.032 305 N HN 0.527 nan 8.380 nan 0.000 0.622 306 N N 0.722 119.404 118.700 -0.030 0.000 2.512 306 N HA -0.019 4.720 4.740 -0.001 0.000 0.183 306 N C -0.217 175.245 175.510 -0.079 0.000 1.073 306 N CA 0.545 53.569 53.050 -0.043 0.000 0.911 306 N CB -0.046 38.415 38.487 -0.043 0.000 0.964 306 N HN 0.348 nan 8.380 nan 0.000 0.447 307 R N 0.393 120.813 120.500 -0.135 0.000 3.146 307 R HA -0.187 4.153 4.340 -0.001 0.000 0.250 307 R C -1.237 174.791 176.300 -0.453 0.000 0.912 307 R CA 0.280 56.186 56.100 -0.325 0.000 0.633 307 R CB -1.953 28.270 30.300 -0.128 0.000 1.180 307 R HN 0.248 nan 8.270 nan 0.000 0.464 308 F N 2.784 122.380 119.950 -0.591 0.000 2.382 308 F HA 0.309 4.836 4.527 -0.000 0.000 0.361 308 F C 0.191 175.572 175.800 -0.699 0.000 1.109 308 F CA -0.846 56.806 58.000 -0.580 0.000 1.031 308 F CB 0.638 39.406 39.000 -0.386 0.000 1.234 308 F HN 0.116 nan 8.300 nan 0.000 0.445 309 H N 6.695 125.213 119.070 -0.920 0.000 2.705 309 H HA 0.218 4.774 4.556 -0.000 0.000 0.291 309 H C -2.328 172.192 175.328 -1.347 0.000 1.085 309 H CA -2.355 53.051 56.048 -1.070 0.000 1.357 309 H CB 0.575 29.589 29.762 -1.247 0.000 1.419 309 H HN 0.431 nan 8.280 nan 0.000 0.462 310 P HA -0.037 nan 4.420 nan 0.000 0.248 310 P C -0.405 176.712 177.300 -0.306 0.000 1.550 310 P CA 0.282 63.184 63.100 -0.330 0.000 1.252 310 P CB -0.881 30.814 31.700 -0.008 0.000 1.869 311 Y N 0.122 120.303 120.300 -0.197 0.000 2.385 311 Y HA -0.001 4.549 4.550 -0.001 0.000 0.346 311 Y C 2.351 178.221 175.900 -0.049 0.000 1.270 311 Y CA -0.254 57.778 58.100 -0.114 0.000 1.472 311 Y CB 0.174 38.545 38.460 -0.147 0.000 1.354 311 Y HN 0.258 nan 8.280 nan 0.000 0.611 312 E N 1.453 121.761 120.200 0.179 0.000 2.181 312 E HA -0.291 4.059 4.350 -0.001 0.000 0.225 312 E C 1.639 178.227 176.600 -0.019 0.000 1.073 312 E CA 1.635 58.125 56.400 0.150 0.000 0.916 312 E CB -0.412 29.430 29.700 0.238 0.000 0.793 312 E HN 0.943 nan 8.360 nan 0.000 0.472 313 G N 0.510 109.149 108.800 -0.268 0.000 3.424 313 G HA2 0.019 3.978 3.960 -0.001 0.000 0.263 313 G HA3 0.019 3.978 3.960 -0.001 0.000 0.263 313 G C -0.188 174.575 174.900 -0.229 0.000 1.310 313 G CA -0.183 44.524 45.100 -0.655 0.000 1.089 313 G HN 0.016 nan 8.290 nan 0.000 0.534 314 T N 1.273 115.814 114.554 -0.021 0.000 2.834 314 T HA 0.207 4.557 4.350 -0.001 0.000 0.298 314 T C 0.298 175.054 174.700 0.094 0.000 0.966 314 T CA 0.454 62.630 62.100 0.127 0.000 1.141 314 T CB 0.889 69.900 68.868 0.238 0.000 0.905 314 T HN 0.202 nan 8.240 nan 0.000 0.535 315 K N 2.772 123.241 120.400 0.114 0.000 2.265 315 K HA 0.535 4.855 4.320 -0.001 0.000 0.267 315 K C -0.948 175.707 176.600 0.092 0.000 0.994 315 K CA -0.673 55.672 56.287 0.096 0.000 0.860 315 K CB 1.599 34.146 32.500 0.079 0.000 1.099 315 K HN 0.285 nan 8.250 nan 0.000 0.448 316 V N 3.699 123.631 119.914 0.030 0.000 2.357 316 V HA 0.216 4.336 4.120 -0.001 0.000 0.284 316 V C -0.113 175.875 176.094 -0.177 0.000 1.018 316 V CA -0.893 61.283 62.300 -0.207 0.000 0.841 316 V CB 1.304 32.955 31.823 -0.287 0.000 0.991 316 V HN 0.635 nan 8.190 nan 0.000 0.437 317 K N 4.401 124.625 120.400 -0.295 0.000 2.310 317 K HA 0.391 4.711 4.320 -0.001 0.000 0.290 317 K C 0.484 176.800 176.600 -0.473 0.000 1.077 317 K CA -0.336 55.622 56.287 -0.549 0.000 0.922 317 K CB 0.684 32.983 32.500 -0.336 0.000 1.057 317 K HN 0.664 nan 8.250 nan 0.000 0.479 318 L N 2.123 123.063 121.223 -0.471 0.000 2.127 318 L HA -0.023 4.316 4.340 -0.001 0.000 0.203 318 L C 1.092 177.817 176.870 -0.241 0.000 1.080 318 L CA 0.444 55.111 54.840 -0.289 0.000 0.768 318 L CB -0.111 41.825 42.059 -0.205 0.000 0.924 318 L HN 0.692 nan 8.230 nan 0.000 0.444 319 S N -3.090 112.438 115.700 -0.286 0.000 2.843 319 S HA 0.240 4.710 4.470 -0.001 0.000 0.301 319 S C 0.527 175.042 174.600 -0.142 0.000 1.206 319 S CA -0.153 57.951 58.200 -0.160 0.000 0.875 319 S CB 1.268 64.411 63.200 -0.094 0.000 1.248 319 S HN -0.059 nan 8.310 nan 0.000 0.555 320 S N 0.648 116.360 115.700 0.020 0.000 2.481 320 S HA 0.137 4.606 4.470 -0.001 0.000 0.231 320 S C 1.117 175.890 174.600 0.289 0.000 0.996 320 S CA 0.504 58.837 58.200 0.221 0.000 0.942 320 S CB -0.272 63.034 63.200 0.178 0.000 0.768 320 S HN 0.517 nan 8.310 nan 0.000 0.520 321 K N 0.320 120.795 120.400 0.125 0.000 2.435 321 K HA 0.270 4.590 4.320 -0.001 0.000 0.199 321 K C 0.503 177.175 176.600 0.120 0.000 1.153 321 K CA 0.077 56.457 56.287 0.154 0.000 0.974 321 K CB 0.560 33.090 32.500 0.050 0.000 0.997 321 K HN 0.155 nan 8.250 nan 0.000 0.547 322 R N 0.476 120.959 120.500 -0.028 0.000 2.393 322 R HA 0.317 4.656 4.340 -0.001 0.000 0.315 322 R C -1.420 174.741 176.300 -0.231 0.000 0.952 322 R CA -0.367 55.703 56.100 -0.050 0.000 0.842 322 R CB 0.741 31.006 30.300 -0.057 0.000 1.163 322 R HN -0.201 nan 8.270 nan 0.000 0.450 323 Y N 2.963 123.230 120.300 -0.054 0.000 2.524 323 Y HA 0.429 4.979 4.550 -0.001 0.000 0.344 323 Y C -0.117 175.733 175.900 -0.084 0.000 1.012 323 Y CA -0.794 57.257 58.100 -0.082 0.000 1.068 323 Y CB 1.962 40.361 38.460 -0.102 0.000 1.249 323 Y HN 0.311 nan 8.280 nan 0.000 0.468 324 L N 3.396 124.641 121.223 0.038 0.000 2.322 324 L HA 0.552 4.892 4.340 -0.001 0.000 0.279 324 L C -1.255 175.629 176.870 0.023 0.000 1.036 324 L CA -1.029 53.807 54.840 -0.007 0.000 0.807 324 L CB 1.719 43.721 42.059 -0.094 0.000 1.226 324 L HN 0.433 nan 8.230 nan 0.000 0.433 325 L N 2.793 124.024 121.223 0.014 0.000 2.406 325 L HA 0.477 4.816 4.340 -0.001 0.000 0.272 325 L C -0.000 176.895 176.870 0.042 0.000 0.980 325 L CA -0.040 54.814 54.840 0.024 0.000 0.831 325 L CB 2.020 44.084 42.059 0.008 0.000 1.253 325 L HN 0.644 nan 8.230 nan 0.000 0.406 326 T N 2.333 116.924 114.554 0.061 0.000 2.889 326 T HA 0.470 4.819 4.350 -0.001 0.000 0.291 326 T C 0.798 175.591 174.700 0.154 0.000 0.995 326 T CA -0.554 61.598 62.100 0.087 0.000 1.092 326 T CB 0.963 69.885 68.868 0.089 0.000 0.954 326 T HN 0.654 nan 8.240 nan 0.000 0.506 327 L N 1.199 122.515 121.223 0.156 0.000 2.781 327 L HA 0.407 4.746 4.340 -0.001 0.000 0.245 327 L C -0.138 176.845 176.870 0.189 0.000 1.118 327 L CA -0.080 54.881 54.840 0.202 0.000 0.918 327 L CB 0.110 42.234 42.059 0.109 0.000 1.246 327 L HN 0.499 nan 8.230 nan 0.000 0.526 328 L N -0.728 120.587 121.223 0.152 0.000 2.354 328 L HA 0.459 4.798 4.340 -0.001 0.000 0.264 328 L C -0.360 176.597 176.870 0.146 0.000 1.008 328 L CA -0.422 54.500 54.840 0.137 0.000 0.819 328 L CB 1.930 44.050 42.059 0.102 0.000 1.339 328 L HN -0.140 nan 8.230 nan 0.000 0.420 329 Q N 2.452 122.342 119.800 0.151 0.000 2.293 329 Q HA 0.273 4.612 4.340 -0.001 0.000 0.251 329 Q C -1.718 174.386 176.000 0.173 0.000 0.930 329 Q CA -1.290 54.612 55.803 0.165 0.000 0.893 329 Q CB 1.363 30.205 28.738 0.174 0.000 1.215 329 Q HN 0.293 nan 8.270 nan 0.000 0.425 330 P HA -0.002 nan 4.420 nan 0.000 0.252 330 P C -0.937 176.549 177.300 0.310 0.000 1.218 330 P CA 0.571 63.825 63.100 0.257 0.000 0.807 330 P CB 0.545 32.429 31.700 0.308 0.000 1.072 331 Y N 0.502 120.849 120.300 0.078 0.000 2.388 331 Y HA 0.397 4.947 4.550 -0.001 0.000 0.328 331 Y C 0.586 176.528 175.900 0.069 0.000 0.963 331 Y CA -1.243 56.899 58.100 0.070 0.000 1.240 331 Y CB 0.803 39.291 38.460 0.046 0.000 1.118 331 Y HN -0.173 nan 8.280 nan 0.000 0.484 332 L N 3.329 124.652 121.223 0.166 0.000 2.448 332 L HA 0.639 4.979 4.340 -0.001 0.000 0.258 332 L C -0.684 176.246 176.870 0.100 0.000 1.104 332 L CA -0.581 54.331 54.840 0.121 0.000 0.800 332 L CB 1.146 43.258 42.059 0.089 0.000 1.241 332 L HN 0.528 nan 8.230 nan 0.000 0.472 333 K N 1.940 122.387 120.400 0.078 0.000 2.651 333 K HA 0.375 4.695 4.320 -0.001 0.000 0.259 333 K C -1.630 174.999 176.600 0.047 0.000 1.017 333 K CA -0.527 55.795 56.287 0.060 0.000 0.897 333 K CB 1.022 33.558 32.500 0.060 0.000 1.262 333 K HN 0.612 nan 8.250 nan 0.000 0.460 334 R N 3.563 124.087 120.500 0.040 0.000 2.295 334 R HA 0.350 4.689 4.340 -0.001 0.000 0.324 334 R C 0.496 176.813 176.300 0.028 0.000 0.968 334 R CA -0.748 55.372 56.100 0.034 0.000 0.837 334 R CB 0.870 31.189 30.300 0.032 0.000 1.133 334 R HN 0.797 nan 8.270 nan 0.000 0.450 335 N N 1.797 120.512 118.700 0.026 0.000 1.194 335 N HA -0.280 4.459 4.740 -0.001 0.000 0.131 335 N C 0.890 176.412 175.510 0.021 0.000 0.688 335 N CA 1.855 54.918 53.050 0.021 0.000 0.927 335 N CB -1.086 37.413 38.487 0.020 0.000 1.224 335 N HN 0.786 nan 8.380 nan 0.000 0.529 336 G N 0.359 109.169 108.800 0.018 0.000 3.383 336 G HA2 0.396 4.355 3.960 -0.001 0.000 0.251 336 G HA3 0.396 4.355 3.960 -0.001 0.000 0.251 336 G C -0.120 174.790 174.900 0.017 0.000 1.203 336 G CA 0.008 45.118 45.100 0.016 0.000 0.852 336 G HN 0.408 nan 8.290 nan 0.000 0.531 337 L N -0.152 121.083 121.223 0.020 0.000 2.406 337 L HA 0.562 4.902 4.340 -0.001 0.000 0.270 337 L C -0.312 176.573 176.870 0.025 0.000 0.982 337 L CA -0.845 54.006 54.840 0.019 0.000 0.843 337 L CB 1.528 43.598 42.059 0.017 0.000 1.225 337 L HN 0.075 nan 8.230 nan 0.000 0.412 341 T N 1.049 115.721 114.554 0.196 0.000 2.900 341 T HA 0.813 5.162 4.350 -0.001 0.000 0.303 341 T C -3.286 171.369 174.700 -0.075 0.000 1.142 341 T CA -2.229 59.923 62.100 0.087 0.000 1.007 341 T CB 2.490 71.380 68.868 0.037 0.000 1.156 341 T HN 0.463 nan 8.240 nan 0.000 0.490 342 P HA 0.327 nan 4.420 nan 0.000 0.271 342 P C -0.031 177.190 177.300 -0.131 0.000 1.216 342 P CA -0.601 62.221 63.100 -0.463 0.000 0.771 342 P CB 0.152 31.407 31.700 -0.742 0.000 0.864 343 I N -0.782 119.787 120.570 -0.002 0.000 2.612 343 I HA 0.466 4.636 4.170 -0.001 0.000 0.295 343 I C 0.184 176.355 176.117 0.091 0.000 1.011 343 I CA -0.751 60.586 61.300 0.061 0.000 1.326 343 I CB 1.221 39.280 38.000 0.099 0.000 1.427 343 I HN 0.167 nan 8.210 nan 0.000 0.537 344 K N 6.416 126.862 120.400 0.076 0.000 2.562 344 K HA 0.495 4.815 4.320 -0.001 0.000 0.206 344 K C -2.592 174.052 176.600 0.074 0.000 1.033 344 K CA -1.703 54.634 56.287 0.083 0.000 1.029 344 K CB 0.788 33.310 32.500 0.036 0.000 1.393 344 K HN 0.490 nan 8.250 nan 0.000 0.539 345 P HA 0.076 nan 4.420 nan 0.000 0.276 345 P C -0.917 176.396 177.300 0.022 0.000 1.244 345 P CA -0.720 62.400 63.100 0.034 0.000 0.801 345 P CB 0.932 32.615 31.700 -0.028 0.000 1.006 346 L N 1.013 122.244 121.223 0.014 0.000 2.292 346 L HA 0.371 4.710 4.340 -0.001 0.000 0.284 346 L C 0.352 177.221 176.870 -0.002 0.000 1.065 346 L CA -0.063 54.778 54.840 0.002 0.000 0.806 346 L CB 1.110 43.163 42.059 -0.009 0.000 1.175 346 L HN 0.330 nan 8.230 nan 0.000 0.431 347 S N 3.477 119.178 115.700 0.002 0.000 2.537 347 S HA 0.691 5.161 4.470 -0.001 0.000 0.275 347 S C -0.810 173.799 174.600 0.015 0.000 1.272 347 S CA -0.553 57.654 58.200 0.011 0.000 1.050 347 S CB 0.587 63.799 63.200 0.019 0.000 0.961 347 S HN 0.447 nan 8.310 nan 0.000 0.496 348 V N 5.324 125.257 119.914 0.033 0.000 2.525 348 V HA 0.493 4.612 4.120 -0.001 0.000 0.299 348 V C -0.355 175.779 176.094 0.067 0.000 1.034 348 V CA -0.689 61.627 62.300 0.026 0.000 0.863 348 V CB 1.634 33.448 31.823 -0.016 0.000 0.999 348 V HN 0.904 nan 8.190 nan 0.000 0.423 349 E N 4.225 124.455 120.200 0.051 0.000 2.191 349 E HA 0.526 4.876 4.350 -0.001 0.000 0.263 349 E C -1.193 175.397 176.600 -0.016 0.000 0.881 349 E CA -0.832 55.586 56.400 0.030 0.000 0.757 349 E CB 1.668 31.368 29.700 0.001 0.000 1.147 349 E HN 0.666 nan 8.360 nan 0.000 0.414 350 I N 5.377 125.955 120.570 0.015 0.000 2.311 350 I HA 0.017 4.187 4.170 -0.001 0.000 0.297 350 I C 1.054 177.116 176.117 -0.092 0.000 1.131 350 I CA 0.007 61.292 61.300 -0.024 0.000 1.289 350 I CB 0.800 38.833 38.000 0.055 0.000 1.446 350 I HN 0.468 nan 8.210 nan 0.000 0.524 351 V N 3.480 123.290 119.914 -0.173 0.000 2.649 351 V HA 0.003 4.123 4.120 -0.001 0.000 0.248 351 V C 0.933 176.927 176.094 -0.167 0.000 1.054 351 V CA 1.157 63.324 62.300 -0.222 0.000 1.073 351 V CB 0.381 31.954 31.823 -0.416 0.000 0.699 351 V HN 0.769 nan 8.190 nan 0.000 0.463 352 S N -0.844 114.747 115.700 -0.182 0.000 2.547 352 S HA 0.533 5.003 4.470 -0.001 0.000 0.270 352 S C -2.171 172.181 174.600 -0.414 0.000 1.150 352 S CA -0.419 57.649 58.200 -0.219 0.000 0.850 352 S CB 1.929 65.063 63.200 -0.109 0.000 1.118 352 S HN 0.698 nan 8.310 nan 0.000 0.461 353 D N 0.611 120.665 120.400 -0.576 0.000 2.663 353 D HA 0.341 4.981 4.640 -0.001 0.000 0.233 353 D C -0.710 175.104 176.300 -0.810 0.000 1.240 353 D CA -0.729 52.668 54.000 -1.004 0.000 0.774 353 D CB 0.502 40.432 40.800 -1.449 0.000 1.443 353 D HN 0.319 nan 8.370 nan 0.000 0.441 354 N N 0.857 119.013 118.700 -0.907 0.000 2.453 354 N HA 0.116 4.856 4.740 -0.001 0.000 0.270 354 N C -1.002 174.436 175.510 -0.120 0.000 1.195 354 N CA -0.556 52.240 53.050 -0.424 0.000 0.902 354 N CB -0.096 38.189 38.487 -0.336 0.000 1.186 354 N HN 0.358 nan 8.380 nan 0.000 0.510 355 W N 1.851 123.080 121.300 -0.119 0.000 2.202 355 W HA 0.258 4.918 4.660 -0.001 0.000 0.332 355 W C 1.148 177.654 176.519 -0.022 0.000 1.263 355 W CA -0.938 56.383 57.345 -0.040 0.000 1.223 355 W CB 0.221 29.692 29.460 0.020 0.000 1.128 355 W HN 0.013 nan 8.180 nan 0.000 0.573 356 T N -0.854 113.833 114.554 0.220 0.000 2.903 356 T HA 0.023 4.373 4.350 -0.001 0.000 0.314 356 T C 1.389 176.167 174.700 0.130 0.000 1.078 356 T CA 0.251 62.423 62.100 0.119 0.000 1.114 356 T CB 0.831 69.740 68.868 0.069 0.000 0.987 356 T HN 0.419 nan 8.240 nan 0.000 0.548 357 S N 1.534 117.278 115.700 0.073 0.000 2.419 357 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 357 S C 1.461 176.115 174.600 0.091 0.000 1.016 357 S CA 1.078 59.312 58.200 0.057 0.000 0.974 357 S CB -0.574 62.631 63.200 0.007 0.000 0.786 357 S HN 0.868 nan 8.310 nan 0.000 0.492 358 E N 1.405 121.650 120.200 0.075 0.000 2.216 358 E HA 0.066 4.416 4.350 -0.001 0.000 0.192 358 E C 1.932 178.575 176.600 0.071 0.000 0.988 358 E CA 0.856 57.299 56.400 0.071 0.000 0.834 358 E CB -0.181 29.541 29.700 0.036 0.000 0.772 358 E HN 0.688 nan 8.360 nan 0.000 0.479 359 E N -0.390 119.839 120.200 0.049 0.000 2.371 359 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 359 E C 1.164 177.752 176.600 -0.020 0.000 1.012 359 E CA 0.051 56.433 56.400 -0.030 0.000 0.860 359 E CB -0.053 29.590 29.700 -0.095 0.000 0.811 359 E HN 0.270 nan 8.360 nan 0.000 0.502 360 Y N 0.697 120.968 120.300 -0.049 0.000 2.030 360 Y HA -0.379 4.171 4.550 -0.000 0.000 0.272 360 Y C 1.680 177.483 175.900 -0.162 0.000 1.185 360 Y CA 2.008 60.062 58.100 -0.076 0.000 1.120 360 Y CB -0.551 37.826 38.460 -0.139 0.000 0.955 360 Y HN 0.095 nan 8.280 nan 0.000 0.495 361 Y N -1.676 118.643 120.300 0.032 0.000 2.373 361 Y HA -0.200 4.349 4.550 -0.001 0.000 0.293 361 Y C 2.644 178.545 175.900 0.002 0.000 1.129 361 Y CA 1.380 59.477 58.100 -0.006 0.000 1.226 361 Y CB -0.473 38.092 38.460 0.175 0.000 1.000 361 Y HN 0.391 nan 8.280 nan 0.000 0.549 362 H N -0.086 118.984 119.070 -0.000 0.000 2.389 362 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 362 H C 1.795 176.977 175.328 -0.242 0.000 1.081 362 H CA 1.805 57.807 56.048 -0.077 0.000 1.345 362 H CB 0.078 29.786 29.762 -0.090 0.000 1.393 362 H HN 0.111 nan 8.280 nan 0.000 0.520 363 N N 0.002 118.483 118.700 -0.365 0.000 2.216 363 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 363 N C 2.058 177.191 175.510 -0.628 0.000 1.017 363 N CA 1.102 53.697 53.050 -0.758 0.000 0.861 363 N CB -0.356 37.021 38.487 -1.849 0.000 0.986 363 N HN 0.205 nan 8.380 nan 0.000 0.428 364 V N 1.610 121.182 119.914 -0.571 0.000 2.332 364 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 364 V C 2.077 177.859 176.094 -0.520 0.000 1.055 364 V CA 1.573 63.592 62.300 -0.467 0.000 1.038 364 V CB -0.573 30.900 31.823 -0.583 0.000 0.651 364 V HN 0.450 nan 8.190 nan 0.000 0.450 365 H N -0.248 118.623 119.070 -0.332 0.000 2.395 365 H HA -0.058 4.498 4.556 -0.001 0.000 0.299 365 H C 2.394 177.543 175.328 -0.297 0.000 1.070 365 H CA 1.434 57.299 56.048 -0.305 0.000 1.356 365 H CB 0.081 29.699 29.762 -0.241 0.000 1.401 365 H HN 0.573 nan 8.280 nan 0.000 0.524 366 E N 0.323 120.368 120.200 -0.258 0.000 2.085 366 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 366 E C 2.119 178.629 176.600 -0.150 0.000 0.994 366 E CA 0.881 57.154 56.400 -0.212 0.000 0.801 366 E CB -0.014 29.546 29.700 -0.234 0.000 0.743 366 E HN 0.265 nan 8.360 nan 0.000 0.453 367 I N 0.609 121.089 120.570 -0.151 0.000 2.406 367 I HA -0.201 3.969 4.170 -0.001 0.000 0.249 367 I C 2.120 178.162 176.117 -0.125 0.000 1.122 367 I CA 0.757 62.022 61.300 -0.058 0.000 1.431 367 I CB 0.068 38.096 38.000 0.047 0.000 1.087 367 I HN 0.041 nan 8.210 nan 0.000 0.424 368 L N -0.258 120.826 121.223 -0.232 0.000 2.056 368 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 368 L C 2.039 178.773 176.870 -0.227 0.000 1.078 368 L CA 1.131 55.819 54.840 -0.254 0.000 0.749 368 L CB -0.774 41.058 42.059 -0.379 0.000 0.901 368 L HN 0.202 nan 8.230 nan 0.000 0.433 369 D N -0.039 120.196 120.400 -0.275 0.000 2.104 369 D HA -0.241 4.399 4.640 -0.001 0.000 0.194 369 D C 2.001 177.849 176.300 -0.753 0.000 0.994 369 D CA 1.273 54.982 54.000 -0.485 0.000 0.830 369 D CB -0.085 40.452 40.800 -0.438 0.000 0.959 369 D HN 0.347 nan 8.370 nan 0.000 0.452 370 E N 0.249 120.211 120.200 -0.396 0.000 2.097 370 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 370 E C 2.214 178.758 176.600 -0.093 0.000 1.000 370 E CA 0.875 57.184 56.400 -0.152 0.000 0.804 370 E CB -0.167 29.545 29.700 0.020 0.000 0.740 370 E HN 0.259 nan 8.360 nan 0.000 0.454 371 I N 0.128 120.638 120.570 -0.100 0.000 2.226 371 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 371 I C 2.326 178.396 176.117 -0.078 0.000 1.100 371 I CA 1.188 62.434 61.300 -0.091 0.000 1.374 371 I CB -0.343 37.552 38.000 -0.174 0.000 1.057 371 I HN 0.278 nan 8.210 nan 0.000 0.413 372 Y N 1.001 121.176 120.300 -0.209 0.000 2.145 372 Y HA -0.309 4.240 4.550 -0.000 0.000 0.286 372 Y C 2.390 178.275 175.900 -0.025 0.000 1.145 372 Y CA 1.500 59.513 58.100 -0.146 0.000 1.148 372 Y CB -0.762 37.581 38.460 -0.194 0.000 0.981 372 Y HN 0.120 nan 8.280 nan 0.000 0.507 373 Y N -0.273 119.968 120.300 -0.098 0.000 2.207 373 Y HA -0.282 4.268 4.550 -0.000 0.000 0.287 373 Y C 2.380 178.177 175.900 -0.172 0.000 1.156 373 Y CA 0.872 58.876 58.100 -0.161 0.000 1.182 373 Y CB -0.400 38.048 38.460 -0.021 0.000 0.979 373 Y HN 0.139 nan 8.280 nan 0.000 0.521 374 L N -0.113 121.113 121.223 0.004 0.000 2.291 374 L HA -0.161 4.179 4.340 -0.001 0.000 0.214 374 L C 2.484 179.266 176.870 -0.146 0.000 1.120 374 L CA 1.138 55.928 54.840 -0.084 0.000 0.799 374 L CB -0.465 41.523 42.059 -0.119 0.000 0.925 374 L HN 0.268 nan 8.230 nan 0.000 0.446 375 S N -1.481 114.119 115.700 -0.166 0.000 2.515 375 S HA -0.005 4.465 4.470 -0.001 0.000 0.231 375 S C 1.044 175.580 174.600 -0.106 0.000 0.987 375 S CA 0.240 58.348 58.200 -0.154 0.000 0.936 375 S CB -0.020 63.087 63.200 -0.155 0.000 0.766 375 S HN 0.146 nan 8.310 nan 0.000 0.528 379 W N 2.766 124.215 121.300 0.248 0.000 3.438 379 W HA 0.336 4.996 4.660 -0.000 0.000 0.322 379 W C 1.383 177.861 176.519 -0.068 0.000 1.261 379 W CA -0.303 57.020 57.345 -0.037 0.000 1.788 379 W CB -0.368 28.991 29.460 -0.168 0.000 1.065 379 W HN 0.573 nan 8.180 nan 0.000 0.715 380 R N -0.250 120.390 120.500 0.233 0.000 2.236 380 R HA 0.178 4.518 4.340 -0.001 0.000 0.208 380 R C 1.103 177.451 176.300 0.080 0.000 1.036 380 R CA 1.089 57.262 56.100 0.121 0.000 1.001 380 R CB 0.200 30.589 30.300 0.147 0.000 0.896 380 R HN 0.203 nan 8.270 nan 0.000 0.464 381 G N -1.940 106.929 108.800 0.115 0.000 2.325 381 G HA2 0.031 3.991 3.960 -0.001 0.000 0.295 381 G HA3 0.031 3.991 3.960 -0.001 0.000 0.295 381 G C -0.373 174.616 174.900 0.148 0.000 1.274 381 G CA -0.836 44.294 45.100 0.051 0.000 0.857 381 G HN -0.000 nan 8.290 nan 0.000 0.499 382 F N 0.339 120.502 119.950 0.356 0.000 2.456 382 F HA 0.254 4.780 4.527 -0.001 0.000 0.298 382 F C 1.832 177.771 175.800 0.232 0.000 1.104 382 F CA 0.516 58.705 58.000 0.315 0.000 1.435 382 F CB 0.296 39.435 39.000 0.232 0.000 1.078 382 F HN -0.143 nan 8.300 nan 0.000 0.546 383 R N 0.761 121.483 120.500 0.371 0.000 2.198 383 R HA 0.154 4.494 4.340 -0.001 0.000 0.339 383 R C 0.371 176.818 176.300 0.246 0.000 1.020 383 R CA -0.322 55.940 56.100 0.270 0.000 0.864 383 R CB 0.833 31.262 30.300 0.215 0.000 1.105 383 R HN -0.018 nan 8.270 nan 0.000 0.463 384 S N 3.847 119.690 115.700 0.237 0.000 2.870 384 S HA -0.071 4.399 4.470 -0.001 0.000 0.334 384 S C 0.428 175.121 174.600 0.155 0.000 1.115 384 S CA -0.510 57.820 58.200 0.218 0.000 1.570 384 S CB -0.121 63.196 63.200 0.195 0.000 1.405 384 S HN 0.514 nan 8.310 nan 0.000 0.605 385 R N 2.962 123.557 120.500 0.157 0.000 2.494 385 R HA -0.037 4.303 4.340 -0.001 0.000 0.291 385 R C -0.660 175.686 176.300 0.078 0.000 0.953 385 R CA 0.578 56.747 56.100 0.115 0.000 1.098 385 R CB -0.188 30.184 30.300 0.119 0.000 0.911 385 R HN 0.576 nan 8.270 nan 0.000 0.407 386 N N 4.691 123.428 118.700 0.060 0.000 3.083 386 N HA 0.265 5.004 4.740 -0.001 0.000 0.260 386 N C -1.462 174.057 175.510 0.015 0.000 1.163 386 N CA -0.202 52.870 53.050 0.037 0.000 1.060 386 N CB 0.343 38.863 38.487 0.054 0.000 1.345 386 N HN 0.375 nan 8.380 nan 0.000 0.515 387 L N 2.165 123.380 121.223 -0.014 0.000 2.592 387 L HA 0.442 4.782 4.340 -0.001 0.000 0.258 387 L C -2.518 174.295 176.870 -0.095 0.000 0.926 387 L CA -1.586 53.231 54.840 -0.040 0.000 0.885 387 L CB 2.399 44.444 42.059 -0.023 0.000 1.380 387 L HN 0.143 nan 8.230 nan 0.000 0.415 388 P HA 0.045 nan 4.420 nan 0.000 0.266 388 P C 1.143 178.262 177.300 -0.302 0.000 1.195 388 P CA -0.037 62.946 63.100 -0.195 0.000 0.768 388 P CB 0.698 32.298 31.700 -0.168 0.000 0.838 389 V N 1.082 120.704 119.914 -0.486 0.000 2.469 389 V HA -0.237 3.882 4.120 -0.001 0.000 0.251 389 V C 2.208 177.786 176.094 -0.860 0.000 1.064 389 V CA 2.499 64.286 62.300 -0.855 0.000 1.066 389 V CB -2.741 28.372 31.823 -1.183 0.000 0.667 389 V HN 0.634 nan 8.190 nan 0.000 0.461 390 T N -1.789 112.288 114.554 -0.794 0.000 2.881 390 T HA -0.096 4.254 4.350 -0.001 0.000 0.270 390 T C 1.698 176.310 174.700 -0.146 0.000 1.068 390 T CA 1.713 63.501 62.100 -0.520 0.000 1.131 390 T CB -0.336 68.413 68.868 -0.199 0.000 0.871 390 T HN 0.399 nan 8.240 nan 0.000 0.479 391 V N 1.488 121.313 119.914 -0.148 0.000 2.795 391 V HA 0.131 4.251 4.120 -0.001 0.000 0.243 391 V C 2.605 178.624 176.094 -0.125 0.000 1.069 391 V CA 1.082 63.329 62.300 -0.089 0.000 1.089 391 V CB -0.260 31.523 31.823 -0.066 0.000 0.756 391 V HN 0.442 nan 8.190 nan 0.000 0.471 392 N N -0.188 118.431 118.700 -0.135 0.000 2.207 392 N HA -0.144 4.596 4.740 -0.001 0.000 0.182 392 N C 1.796 177.324 175.510 0.030 0.000 1.020 392 N CA 1.485 54.507 53.050 -0.048 0.000 0.858 392 N CB -0.216 38.262 38.487 -0.015 0.000 0.991 392 N HN 0.372 nan 8.380 nan 0.000 0.427 393 Y N 0.878 121.030 120.300 -0.247 0.000 2.070 393 Y HA -0.035 4.515 4.550 -0.000 0.000 0.280 393 Y C -0.537 174.922 175.900 -0.734 0.000 1.148 393 Y CA 0.802 58.587 58.100 -0.524 0.000 1.125 393 Y CB -2.003 36.212 38.460 -0.409 0.000 0.975 393 Y HN 0.195 nan 8.280 nan 0.000 0.492 394 P HA -0.252 nan 4.420 nan 0.000 0.218 394 P C 1.630 178.620 177.300 -0.516 0.000 1.154 394 P CA 2.666 65.317 63.100 -0.749 0.000 0.872 394 P CB -0.170 30.798 31.700 -1.221 0.000 0.790 395 K N -0.002 120.206 120.400 -0.320 0.000 2.057 395 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 395 K C 1.994 178.536 176.600 -0.095 0.000 1.049 395 K CA 1.273 57.463 56.287 -0.162 0.000 0.931 395 K CB -0.660 31.785 32.500 -0.091 0.000 0.714 395 K HN 0.082 nan 8.250 nan 0.000 0.440 396 L N 0.773 121.923 121.223 -0.122 0.000 2.093 396 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 396 L C 2.440 179.254 176.870 -0.094 0.000 1.085 396 L CA 0.599 55.397 54.840 -0.071 0.000 0.755 396 L CB -0.449 41.585 42.059 -0.042 0.000 0.904 396 L HN -0.010 nan 8.230 nan 0.000 0.435 397 V N 0.430 120.176 119.914 -0.280 0.000 2.287 397 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 397 V C 2.838 178.993 176.094 0.101 0.000 1.053 397 V CA 1.961 64.162 62.300 -0.166 0.000 1.027 397 V CB -0.892 30.793 31.823 -0.230 0.000 0.646 397 V HN 0.497 nan 8.190 nan 0.000 0.447 398 A N 0.348 123.267 122.820 0.165 0.000 1.908 398 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 398 A C 2.436 180.130 177.584 0.183 0.000 1.181 398 A CA 1.989 54.216 52.037 0.317 0.000 0.627 398 A CB -1.302 17.810 19.000 0.187 0.000 0.818 398 A HN 0.546 nan 8.150 nan 0.000 0.445 399 G N 0.199 109.071 108.800 0.120 0.000 2.476 399 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 399 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 399 G C 1.528 176.506 174.900 0.130 0.000 1.164 399 G CA 1.321 46.496 45.100 0.126 0.000 0.768 399 G HN 0.499 nan 8.290 nan 0.000 0.560 400 I N 0.219 120.907 120.570 0.196 0.000 2.202 400 I HA -0.095 4.075 4.170 -0.001 0.000 0.242 400 I C 2.680 178.860 176.117 0.104 0.000 1.091 400 I CA 0.804 62.257 61.300 0.255 0.000 1.368 400 I CB -0.179 38.042 38.000 0.369 0.000 1.058 400 I HN 0.132 nan 8.210 nan 0.000 0.410 401 I N 0.524 121.133 120.570 0.064 0.000 2.252 401 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 401 I C 2.763 178.852 176.117 -0.047 0.000 1.102 401 I CA 1.215 62.478 61.300 -0.061 0.000 1.385 401 I CB -0.382 37.429 38.000 -0.314 0.000 1.064 401 I HN 0.181 nan 8.210 nan 0.000 0.414 402 A N 0.865 123.698 122.820 0.021 0.000 1.892 402 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 402 A C 2.110 179.616 177.584 -0.129 0.000 1.188 402 A CA 2.220 54.250 52.037 -0.012 0.000 0.631 402 A CB -0.711 18.302 19.000 0.023 0.000 0.822 402 A HN 0.440 nan 8.150 nan 0.000 0.447 403 N N -0.303 118.260 118.700 -0.230 0.000 2.250 403 N HA -0.060 4.680 4.740 -0.001 0.000 0.181 403 N C 1.829 177.185 175.510 -0.257 0.000 1.017 403 N CA 1.358 54.151 53.050 -0.428 0.000 0.866 403 N CB -0.365 37.408 38.487 -1.190 0.000 0.985 403 N HN 0.252 nan 8.380 nan 0.000 0.429 404 V N 2.101 121.920 119.914 -0.158 0.000 2.219 404 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 404 V C 2.187 178.257 176.094 -0.040 0.000 1.053 404 V CA 1.933 64.234 62.300 0.001 0.000 1.009 404 V CB -0.833 31.009 31.823 0.032 0.000 0.636 404 V HN 0.332 nan 8.190 nan 0.000 0.445 405 N N -0.121 118.530 118.700 -0.081 0.000 2.094 405 N HA -0.258 4.482 4.740 -0.001 0.000 0.191 405 N C 1.987 177.407 175.510 -0.151 0.000 1.023 405 N CA 1.972 54.963 53.050 -0.099 0.000 0.857 405 N CB -0.258 38.178 38.487 -0.086 0.000 1.013 405 N HN 0.398 nan 8.380 nan 0.000 0.426 406 R N -1.295 119.063 120.500 -0.237 0.000 2.092 406 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 406 R C 0.647 176.627 176.300 -0.534 0.000 1.119 406 R CA 1.388 57.225 56.100 -0.438 0.000 0.970 406 R CB -0.128 29.779 30.300 -0.656 0.000 0.864 406 R HN 0.393 nan 8.270 nan 0.000 0.440 407 Y N -0.585 119.666 120.300 -0.081 0.000 2.607 407 Y HA 0.361 4.910 4.550 -0.000 0.000 0.266 407 Y C 0.692 176.553 175.900 -0.065 0.000 1.178 407 Y CA -0.039 58.031 58.100 -0.051 0.000 1.226 407 Y CB 0.986 39.440 38.460 -0.010 0.000 1.144 407 Y HN 0.262 nan 8.280 nan 0.000 0.528 408 G N 0.993 109.791 108.800 -0.004 0.000 2.359 408 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.298 408 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.298 408 G C 0.636 175.486 174.900 -0.083 0.000 1.030 408 G CA 0.101 45.164 45.100 -0.061 0.000 1.149 408 G HN 0.731 nan 8.290 nan 0.000 0.512 409 G N -0.859 107.922 108.800 -0.031 0.000 2.543 409 G HA2 0.575 4.534 3.960 -0.001 0.000 0.267 409 G HA3 0.575 4.534 3.960 -0.001 0.000 0.267 409 G C -0.326 174.537 174.900 -0.062 0.000 1.406 409 G CA -1.094 44.016 45.100 0.016 0.000 1.048 409 G HN 0.313 nan 8.290 nan 0.000 0.548 410 Y N 1.031 121.328 120.300 -0.005 0.000 2.365 410 Y HA 0.338 4.887 4.550 -0.000 0.000 0.340 410 Y C -1.713 174.160 175.900 -0.046 0.000 1.016 410 Y CA -2.041 56.057 58.100 -0.002 0.000 1.196 410 Y CB 0.931 39.424 38.460 0.054 0.000 1.167 410 Y HN 0.157 nan 8.280 nan 0.000 0.509 411 P HA 0.091 nan 4.420 nan 0.000 0.269 411 P C -0.569 176.695 177.300 -0.061 0.000 1.209 411 P CA -0.098 62.980 63.100 -0.037 0.000 0.776 411 P CB 0.700 32.366 31.700 -0.057 0.000 0.876 412 I N 3.211 123.706 120.570 -0.125 0.000 2.337 412 I HA 0.132 4.302 4.170 -0.001 0.000 0.291 412 I C 0.747 176.751 176.117 -0.188 0.000 1.046 412 I CA 0.246 61.411 61.300 -0.225 0.000 1.324 412 I CB 0.054 37.840 38.000 -0.356 0.000 1.409 412 I HN 0.150 nan 8.210 nan 0.000 0.494 413 N N 8.515 127.111 118.700 -0.173 0.000 3.228 413 N HA 0.235 4.975 4.740 -0.001 0.000 0.289 413 N C -1.858 173.595 175.510 -0.096 0.000 1.419 413 N CA -1.563 51.425 53.050 -0.103 0.000 1.088 413 N CB 0.561 39.005 38.487 -0.071 0.000 1.357 413 N HN 0.312 nan 8.380 nan 0.000 0.504 414 P HA -0.061 nan 4.420 nan 0.000 0.225 414 P C 0.887 178.183 177.300 -0.007 0.000 1.148 414 P CA 0.947 64.008 63.100 -0.064 0.000 0.779 414 P CB 0.575 32.290 31.700 0.025 0.000 0.780 415 E N -0.355 119.868 120.200 0.039 0.000 2.106 415 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 415 E C 2.320 178.949 176.600 0.048 0.000 0.984 415 E CA 1.088 57.537 56.400 0.081 0.000 0.806 415 E CB -0.910 28.848 29.700 0.097 0.000 0.750 415 E HN 0.266 nan 8.360 nan 0.000 0.458 416 G N 2.196 110.999 108.800 0.005 0.000 2.517 416 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.222 416 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.222 416 G C 0.709 175.598 174.900 -0.019 0.000 1.109 416 G CA 1.202 46.295 45.100 -0.012 0.000 0.746 416 G HN 0.372 nan 8.290 nan 0.000 0.576 417 N N -2.520 116.158 118.700 -0.036 0.000 2.555 417 N HA 0.124 4.864 4.740 -0.001 0.000 0.265 417 N C 0.225 175.684 175.510 -0.084 0.000 1.135 417 N CA -0.801 52.220 53.050 -0.049 0.000 0.925 417 N CB 0.720 39.163 38.487 -0.074 0.000 1.662 417 N HN -0.089 nan 8.380 nan 0.000 0.489 418 R N 0.320 120.782 120.500 -0.064 0.000 2.303 418 R HA -0.094 4.245 4.340 -0.001 0.000 0.225 418 R C 1.516 177.698 176.300 -0.196 0.000 1.114 418 R CA 1.862 57.883 56.100 -0.131 0.000 1.007 418 R CB 0.016 30.306 30.300 -0.016 0.000 0.861 418 R HN 0.744 nan 8.270 nan 0.000 0.471 419 S N -0.731 114.884 115.700 -0.142 0.000 2.456 419 S HA 0.048 4.518 4.470 -0.001 0.000 0.224 419 S C 1.932 176.469 174.600 -0.106 0.000 1.035 419 S CA -0.056 58.071 58.200 -0.122 0.000 0.940 419 S CB 0.007 63.149 63.200 -0.095 0.000 0.799 419 S HN 0.248 nan 8.310 nan 0.000 0.508 420 L N 0.769 121.906 121.223 -0.143 0.000 2.201 420 L HA 0.007 4.347 4.340 -0.001 0.000 0.212 420 L C 2.532 179.389 176.870 -0.021 0.000 1.105 420 L CA 1.135 55.902 54.840 -0.123 0.000 0.775 420 L CB -0.512 41.360 42.059 -0.312 0.000 0.913 420 L HN 0.445 nan 8.230 nan 0.000 0.440 421 Q N -1.540 118.108 119.800 -0.255 0.000 2.451 421 Q HA -0.029 4.311 4.340 -0.001 0.000 0.206 421 Q C 1.387 177.021 176.000 -0.611 0.000 0.947 421 Q CA 0.801 56.289 55.803 -0.525 0.000 0.937 421 Q CB 0.433 28.543 28.738 -1.046 0.000 1.025 421 Q HN 0.253 nan 8.270 nan 0.000 0.511 422 T N -0.697 113.646 114.554 -0.353 0.000 2.993 422 T HA 0.147 4.497 4.350 -0.001 0.000 0.260 422 T C -0.411 174.241 174.700 -0.080 0.000 0.939 422 T CA -0.150 61.804 62.100 -0.243 0.000 0.886 422 T CB 0.360 69.061 68.868 -0.278 0.000 1.209 422 T HN 0.143 nan 8.240 nan 0.000 0.518 423 N N 2.172 120.851 118.700 -0.036 0.000 2.335 423 N HA 0.415 5.155 4.740 -0.001 0.000 0.304 423 N C -2.866 172.541 175.510 -0.172 0.000 1.135 423 N CA -1.835 51.184 53.050 -0.051 0.000 0.817 423 N CB 1.523 39.982 38.487 -0.046 0.000 1.294 423 N HN -0.113 nan 8.380 nan 0.000 0.497 424 P HA 0.052 nan 4.420 nan 0.000 0.220 424 P C 0.462 177.056 177.300 -1.177 0.000 1.806 424 P CA -0.415 61.936 63.100 -1.249 0.000 0.976 424 P CB -0.551 30.623 31.700 -0.878 0.000 1.952 425 W N 0.995 121.899 121.300 -0.659 0.000 2.662 425 W HA -0.134 4.526 4.660 -0.001 0.000 0.249 425 W C -0.146 176.202 176.519 -0.285 0.000 1.251 425 W CA -0.044 57.088 57.345 -0.354 0.000 1.277 425 W CB -1.608 27.746 29.460 -0.176 0.000 1.140 425 W HN 0.112 nan 8.180 nan 0.000 0.645 426 F N -0.339 119.234 119.950 -0.628 0.000 2.695 426 F HA 0.463 4.990 4.527 -0.000 0.000 0.303 426 F C 0.882 176.496 175.800 -0.310 0.000 1.091 426 F CA -1.494 56.126 58.000 -0.633 0.000 1.300 426 F CB -1.420 36.920 39.000 -1.101 0.000 1.071 426 F HN -0.312 nan 8.300 nan 0.000 0.578 427 L N 0.000 121.058 121.223 -0.275 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 427 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 427 L CB 0.000 41.921 42.059 -0.231 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502