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 1o24_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIDILDKGF VELVDVMGND LSAVRAARVS FDMGLXDEER DRHLIEYLMK DATA SEQUENCE HGHETPFEHI VFTFHVKAPI FVARQWFRHR IASYNELSGR YSKLSYEFYI DATA SEQUENCE PSPERLEGYK TTIPPERVTE KISEIVDKAY RTYLELIESG VPREVARIVL DATA SEQUENCE PLNLYTRFFW TVNARSLMNF LNLRADSHAQ WEIQQYALAI ARIFKEKCPW DATA SEQUENCE TFEAFLKYAY KGDIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 5.399 125.789 120.400 -0.018 0.000 2.316 2 K HA 0.844 5.164 4.320 -0.000 0.000 0.251 2 K C -1.859 174.738 176.600 -0.005 0.000 0.934 2 K CA -0.637 55.633 56.287 -0.028 0.000 0.802 2 K CB 1.705 34.127 32.500 -0.129 0.000 1.171 2 K HN 0.767 nan 8.250 nan 0.000 0.426 3 I N 3.118 123.709 120.570 0.034 0.000 2.478 3 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 3 I C -0.907 175.235 176.117 0.042 0.000 1.042 3 I CA -1.068 60.246 61.300 0.023 0.000 1.067 3 I CB 1.989 39.999 38.000 0.017 0.000 1.233 3 I HN 0.573 nan 8.210 nan 0.000 0.431 4 D N 6.749 127.162 120.400 0.022 0.000 2.345 4 D HA 0.420 5.060 4.640 -0.000 0.000 0.247 4 D C -0.241 176.032 176.300 -0.047 0.000 1.108 4 D CA 0.209 54.233 54.000 0.039 0.000 0.894 4 D CB 1.552 42.374 40.800 0.036 0.000 1.203 4 D HN 0.139 nan 8.370 nan 0.000 0.430 5 I N 2.716 123.227 120.570 -0.099 0.000 2.608 5 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 5 I C 1.044 177.095 176.117 -0.110 0.000 1.049 5 I CA -0.617 60.507 61.300 -0.294 0.000 1.063 5 I CB 1.211 38.664 38.000 -0.911 0.000 1.248 5 I HN 0.463 nan 8.210 nan 0.000 0.424 6 L N 2.917 124.112 121.223 -0.047 0.000 7.187 6 L HA -0.345 3.995 4.340 -0.000 0.000 0.053 6 L C 1.188 178.220 176.870 0.271 0.000 1.569 6 L CA 1.490 56.451 54.840 0.202 0.000 1.592 6 L CB -0.913 41.273 42.059 0.212 0.000 2.792 6 L HN 0.811 nan 8.230 nan 0.000 1.114 7 D N -0.708 119.937 120.400 0.407 0.000 2.301 7 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 7 D C 1.116 177.512 176.300 0.160 0.000 0.979 7 D CA 1.432 55.602 54.000 0.283 0.000 0.874 7 D CB 0.146 41.132 40.800 0.310 0.000 0.968 7 D HN 0.663 nan 8.370 nan 0.000 0.510 8 K N -0.134 120.324 120.400 0.096 0.000 2.582 8 K HA 0.325 4.645 4.320 -0.000 0.000 0.204 8 K C 0.695 177.059 176.600 -0.393 0.000 1.221 8 K CA -0.164 55.992 56.287 -0.219 0.000 1.048 8 K CB 2.218 34.446 32.500 -0.453 0.000 1.011 8 K HN 0.068 nan 8.250 nan 0.000 0.597 9 G N 1.175 109.915 108.800 -0.099 0.000 2.531 9 G HA2 0.695 4.655 3.960 -0.000 0.000 0.313 9 G HA3 0.695 4.655 3.960 -0.000 0.000 0.313 9 G C -0.509 174.407 174.900 0.027 0.000 1.238 9 G CA -0.516 44.565 45.100 -0.032 0.000 0.994 9 G HN 0.174 nan 8.290 nan 0.000 0.493 10 F N -3.430 116.529 119.950 0.016 0.000 2.842 10 F HA 0.617 5.144 4.527 -0.000 0.000 0.319 10 F C -1.645 174.148 175.800 -0.012 0.000 1.159 10 F CA -1.392 56.575 58.000 -0.056 0.000 0.902 10 F CB 1.444 40.386 39.000 -0.098 0.000 1.311 10 F HN 0.475 nan 8.300 nan 0.000 0.453 11 V N 1.565 121.698 119.914 0.364 0.000 2.569 11 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 11 V C -1.161 175.114 176.094 0.302 0.000 1.044 11 V CA -0.455 62.021 62.300 0.293 0.000 0.874 11 V CB 1.757 33.714 31.823 0.224 0.000 1.002 11 V HN 0.880 nan 8.190 nan 0.000 0.424 12 E N 4.757 125.136 120.200 0.298 0.000 2.317 12 E HA 0.670 5.020 4.350 -0.000 0.000 0.270 12 E C -1.403 175.290 176.600 0.154 0.000 0.885 12 E CA -1.094 55.404 56.400 0.162 0.000 0.760 12 E CB 2.701 32.411 29.700 0.017 0.000 1.227 12 E HN 0.418 nan 8.360 nan 0.000 0.434 13 L N 3.873 125.129 121.223 0.054 0.000 2.313 13 L HA 0.159 4.499 4.340 -0.000 0.000 0.282 13 L C 0.045 176.831 176.870 -0.139 0.000 1.092 13 L CA 0.162 54.936 54.840 -0.109 0.000 0.831 13 L CB 1.394 43.396 42.059 -0.094 0.000 1.159 13 L HN 0.742 nan 8.230 nan 0.000 0.442 14 V N 3.179 122.956 119.914 -0.229 0.000 2.685 14 V HA 0.236 4.356 4.120 -0.000 0.000 0.244 14 V C 0.375 176.371 176.094 -0.163 0.000 1.054 14 V CA 0.859 63.037 62.300 -0.203 0.000 1.076 14 V CB -0.251 31.358 31.823 -0.357 0.000 0.725 14 V HN 0.872 nan 8.190 nan 0.000 0.467 15 D N -2.293 117.980 120.400 -0.212 0.000 2.671 15 D HA 0.513 5.153 4.640 -0.000 0.000 0.273 15 D C -1.750 174.393 176.300 -0.262 0.000 1.264 15 D CA -0.043 53.845 54.000 -0.187 0.000 0.788 15 D CB 2.650 43.366 40.800 -0.141 0.000 1.324 15 D HN -0.145 nan 8.370 nan 0.000 0.424 16 V N 1.489 121.240 119.914 -0.272 0.000 2.969 16 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 16 V C -0.631 175.262 176.094 -0.335 0.000 1.192 16 V CA -0.751 61.289 62.300 -0.432 0.000 0.962 16 V CB 2.070 33.592 31.823 -0.501 0.000 1.045 16 V HN 0.635 nan 8.190 nan 0.000 0.428 17 M N 3.736 123.116 119.600 -0.367 0.000 2.114 17 M HA 0.698 5.178 4.480 -0.000 0.000 0.332 17 M C 0.373 176.539 176.300 -0.224 0.000 1.014 17 M CA 0.846 56.006 55.300 -0.233 0.000 0.956 17 M CB 1.033 33.529 32.600 -0.174 0.000 1.551 17 M HN 1.305 nan 8.290 nan 0.000 0.427 18 G N 3.808 112.514 108.800 -0.157 0.000 2.725 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 18 G C -1.285 173.540 174.900 -0.125 0.000 1.357 18 G CA -0.070 44.966 45.100 -0.108 0.000 0.866 18 G HN 1.238 nan 8.290 nan 0.000 0.548 19 N N -2.478 116.182 118.700 -0.067 0.000 3.588 19 N HA 0.386 5.126 4.740 -0.000 0.000 0.340 19 N C 0.519 176.034 175.510 0.008 0.000 1.609 19 N CA 0.322 53.338 53.050 -0.057 0.000 0.811 19 N CB -0.121 38.296 38.487 -0.116 0.000 2.184 19 N HN 0.350 nan 8.380 nan 0.000 0.577 20 D N -0.040 120.338 120.400 -0.036 0.000 2.158 20 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 20 D C 1.597 177.965 176.300 0.113 0.000 0.995 20 D CA 1.214 55.257 54.000 0.073 0.000 0.846 20 D CB -0.055 40.713 40.800 -0.052 0.000 0.941 20 D HN 0.389 nan 8.370 nan 0.000 0.456 21 L N 0.808 122.046 121.223 0.024 0.000 2.275 21 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 21 L C 2.455 179.362 176.870 0.061 0.000 1.119 21 L CA 0.408 55.290 54.840 0.071 0.000 0.790 21 L CB -0.223 41.856 42.059 0.033 0.000 0.919 21 L HN -0.082 nan 8.230 nan 0.000 0.443 22 S N 0.213 115.941 115.700 0.047 0.000 2.382 22 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 22 S C 2.212 176.830 174.600 0.029 0.000 1.027 22 S CA 1.202 59.425 58.200 0.039 0.000 0.991 22 S CB -0.135 63.087 63.200 0.036 0.000 0.823 22 S HN 0.527 nan 8.310 nan 0.000 0.469 23 A N 0.944 123.788 122.820 0.041 0.000 1.929 23 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 23 A C 2.288 179.824 177.584 -0.080 0.000 1.176 23 A CA 1.033 53.028 52.037 -0.069 0.000 0.628 23 A CB -0.661 18.238 19.000 -0.169 0.000 0.816 23 A HN 0.334 nan 8.150 nan 0.000 0.444 24 V N 0.113 120.037 119.914 0.017 0.000 2.270 24 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 24 V C 2.620 178.718 176.094 0.006 0.000 1.043 24 V CA 2.185 64.508 62.300 0.039 0.000 1.014 24 V CB -0.808 31.083 31.823 0.114 0.000 0.645 24 V HN 0.515 nan 8.190 nan 0.000 0.447 25 R N 0.057 120.564 120.500 0.013 0.000 2.091 25 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 25 R C 2.427 178.689 176.300 -0.063 0.000 1.136 25 R CA 1.551 57.655 56.100 0.006 0.000 0.959 25 R CB -0.629 29.704 30.300 0.054 0.000 0.856 25 R HN 0.551 nan 8.270 nan 0.000 0.437 26 A N 1.245 123.988 122.820 -0.129 0.000 1.877 26 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 26 A C 2.399 179.888 177.584 -0.158 0.000 1.186 26 A CA 1.668 53.550 52.037 -0.259 0.000 0.620 26 A CB -0.697 18.055 19.000 -0.413 0.000 0.822 26 A HN 0.401 nan 8.150 nan 0.000 0.443 27 A N -0.219 122.538 122.820 -0.104 0.000 1.908 27 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 27 A C 2.206 179.755 177.584 -0.058 0.000 1.181 27 A CA 1.689 53.684 52.037 -0.070 0.000 0.627 27 A CB -0.425 18.545 19.000 -0.051 0.000 0.818 27 A HN 0.544 nan 8.150 nan 0.000 0.445 28 R N -1.336 119.134 120.500 -0.049 0.000 2.299 28 R HA 0.212 4.552 4.340 -0.000 0.000 0.197 28 R C 0.082 176.357 176.300 -0.042 0.000 0.971 28 R CA 0.451 56.527 56.100 -0.040 0.000 1.030 28 R CB 0.021 30.307 30.300 -0.024 0.000 0.932 28 R HN 0.232 nan 8.270 nan 0.000 0.477 29 V N 1.201 121.078 119.914 -0.061 0.000 5.691 29 V HA -0.253 3.867 4.120 -0.000 0.000 0.288 29 V C -0.472 175.605 176.094 -0.029 0.000 0.615 29 V CA 1.396 63.657 62.300 -0.065 0.000 0.619 29 V CB -1.818 29.971 31.823 -0.057 0.000 0.296 29 V HN 0.352 nan 8.190 nan 0.000 0.834 30 S N -0.739 114.959 115.700 -0.003 0.000 2.572 30 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 30 S C -0.087 174.591 174.600 0.129 0.000 1.150 30 S CA -0.466 57.761 58.200 0.045 0.000 0.944 30 S CB 1.554 64.769 63.200 0.024 0.000 1.071 30 S HN 0.329 nan 8.310 nan 0.000 0.479 31 F N 3.612 123.535 119.950 -0.046 0.000 2.149 31 F HA 0.186 4.713 4.527 -0.000 0.000 0.294 31 F C 0.991 176.772 175.800 -0.031 0.000 1.095 31 F CA 0.933 58.907 58.000 -0.042 0.000 1.276 31 F CB -0.452 38.524 39.000 -0.039 0.000 1.023 31 F HN 0.563 nan 8.300 nan 0.000 0.480 32 D N -0.493 119.886 120.400 -0.036 0.000 2.356 32 D HA 0.097 4.737 4.640 -0.000 0.000 0.258 32 D C 1.270 177.529 176.300 -0.069 0.000 1.279 32 D CA 0.278 54.187 54.000 -0.153 0.000 1.016 32 D CB 1.108 41.843 40.800 -0.107 0.000 1.107 32 D HN 0.269 nan 8.370 nan 0.000 0.544 33 M N -1.971 117.587 119.600 -0.069 0.000 1.486 33 M HA 0.173 4.653 4.480 -0.000 0.000 0.169 33 M C -0.835 175.446 176.300 -0.031 0.000 1.166 33 M CA 1.097 56.377 55.300 -0.032 0.000 0.714 33 M CB 0.628 33.218 32.600 -0.017 0.000 1.637 33 M HN 0.583 nan 8.290 nan 0.000 0.625 34 G N 3.249 112.025 108.800 -0.040 0.000 3.399 34 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.685 34 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.685 34 G C -0.413 174.478 174.900 -0.014 0.000 0.952 34 G CA -0.188 44.893 45.100 -0.031 0.000 0.793 34 G HN 1.034 nan 8.290 nan 0.000 0.492 38 E N 0.947 121.196 120.200 0.082 0.000 2.058 38 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 38 E C 1.207 177.720 176.600 -0.146 0.000 0.997 38 E CA 1.165 57.593 56.400 0.047 0.000 0.801 38 E CB 0.388 30.160 29.700 0.120 0.000 0.746 38 E HN 0.570 nan 8.360 nan 0.000 0.450 39 E N 0.512 120.661 120.200 -0.086 0.000 2.070 39 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 39 E C 2.190 178.762 176.600 -0.048 0.000 1.004 39 E CA 1.152 57.501 56.400 -0.084 0.000 0.805 39 E CB -0.124 29.554 29.700 -0.037 0.000 0.744 39 E HN -0.034 nan 8.360 nan 0.000 0.451 40 R N 1.177 121.658 120.500 -0.031 0.000 2.090 40 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 40 R C 1.588 177.902 176.300 0.023 0.000 1.110 40 R CA 1.512 57.600 56.100 -0.019 0.000 0.973 40 R CB -0.206 30.073 30.300 -0.034 0.000 0.869 40 R HN 0.103 nan 8.270 nan 0.000 0.440 41 D N 0.375 120.789 120.400 0.023 0.000 2.084 41 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 41 D C 1.803 178.139 176.300 0.060 0.000 0.990 41 D CA 1.813 55.872 54.000 0.098 0.000 0.826 41 D CB -0.272 40.679 40.800 0.252 0.000 0.971 41 D HN 0.454 nan 8.370 nan 0.000 0.453 42 R N 0.057 120.426 120.500 -0.218 0.000 2.235 42 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 42 R C 2.137 178.415 176.300 -0.037 0.000 1.059 42 R CA 1.003 56.928 56.100 -0.293 0.000 0.997 42 R CB -0.552 29.227 30.300 -0.868 0.000 0.884 42 R HN 0.255 nan 8.270 nan 0.000 0.462 43 H N 1.220 120.253 119.070 -0.062 0.000 2.403 43 H HA 0.034 4.590 4.556 -0.000 0.000 0.298 43 H C 1.802 177.184 175.328 0.090 0.000 1.059 43 H CA 1.268 57.325 56.048 0.015 0.000 1.363 43 H CB 0.130 29.889 29.762 -0.006 0.000 1.410 43 H HN 0.276 nan 8.280 nan 0.000 0.528 44 L N 0.436 121.818 121.223 0.264 0.000 2.046 44 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 44 L C 2.474 179.514 176.870 0.284 0.000 1.077 44 L CA 1.101 56.082 54.840 0.235 0.000 0.747 44 L CB -0.358 41.781 42.059 0.134 0.000 0.896 44 L HN 0.241 nan 8.230 nan 0.000 0.432 45 I N -0.190 120.541 120.570 0.268 0.000 2.286 45 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 45 I C 2.381 178.701 176.117 0.338 0.000 1.115 45 I CA 1.394 62.917 61.300 0.372 0.000 1.392 45 I CB -0.210 38.043 38.000 0.421 0.000 1.065 45 I HN 0.355 nan 8.210 nan 0.000 0.418 46 E N -0.176 120.136 120.200 0.187 0.000 2.107 46 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 46 E C 2.052 178.604 176.600 -0.080 0.000 0.982 46 E CA 1.055 57.480 56.400 0.041 0.000 0.809 46 E CB -0.189 29.515 29.700 0.007 0.000 0.756 46 E HN 0.501 nan 8.360 nan 0.000 0.459 47 Y N 1.882 122.156 120.300 -0.043 0.000 2.128 47 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 47 Y C 2.003 177.998 175.900 0.159 0.000 1.154 47 Y CA 1.548 59.679 58.100 0.052 0.000 1.149 47 Y CB -0.231 38.300 38.460 0.118 0.000 0.976 47 Y HN -0.071 nan 8.280 nan 0.000 0.505 48 L N -0.856 120.585 121.223 0.364 0.000 1.989 48 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 48 L C 2.563 179.584 176.870 0.252 0.000 1.071 48 L CA 1.788 56.856 54.840 0.382 0.000 0.749 48 L CB -0.633 41.714 42.059 0.481 0.000 0.890 48 L HN 0.338 nan 8.230 nan 0.000 0.431 49 M N 0.175 119.914 119.600 0.232 0.000 2.086 49 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 49 M C 2.283 178.526 176.300 -0.095 0.000 1.067 49 M CA 1.794 57.153 55.300 0.099 0.000 1.116 49 M CB -0.362 32.305 32.600 0.111 0.000 1.348 49 M HN 0.026 nan 8.290 nan 0.000 0.407 50 K N -1.299 118.880 120.400 -0.369 0.000 2.032 50 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 50 K C 1.159 177.472 176.600 -0.477 0.000 1.048 50 K CA 2.013 57.954 56.287 -0.576 0.000 0.927 50 K CB -0.252 31.747 32.500 -0.836 0.000 0.712 50 K HN 0.483 nan 8.250 nan 0.000 0.441 51 H N -1.519 117.269 119.070 -0.470 0.000 2.526 51 H HA 0.211 4.767 4.556 -0.000 0.000 0.274 51 H C 0.747 175.749 175.328 -0.544 0.000 0.999 51 H CA 0.664 56.381 56.048 -0.552 0.000 1.157 51 H CB 0.840 30.112 29.762 -0.817 0.000 1.407 51 H HN 0.569 nan 8.280 nan 0.000 0.568 52 G N 0.777 109.443 108.800 -0.223 0.000 2.147 52 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 52 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 52 G C -0.440 174.464 174.900 0.006 0.000 1.005 52 G CA -0.193 44.856 45.100 -0.085 0.000 0.713 52 G HN 0.474 nan 8.290 nan 0.000 0.515 53 H N 1.000 120.170 119.070 0.166 0.000 3.014 53 H HA 0.284 4.840 4.556 -0.000 0.000 0.266 53 H C 1.469 176.973 175.328 0.294 0.000 1.455 53 H CA 0.298 56.456 56.048 0.184 0.000 1.402 53 H CB 0.203 30.062 29.762 0.161 0.000 1.626 53 H HN 0.789 nan 8.280 nan 0.000 0.520 54 E N 0.301 120.737 120.200 0.393 0.000 2.474 54 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 54 E C 1.182 178.019 176.600 0.395 0.000 1.039 54 E CA 0.450 57.163 56.400 0.523 0.000 0.881 54 E CB 0.118 30.036 29.700 0.363 0.000 0.970 54 E HN 0.413 nan 8.360 nan 0.000 0.486 55 T N -0.116 114.580 114.554 0.237 0.000 2.803 55 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 55 T C -0.774 174.000 174.700 0.123 0.000 1.052 55 T CA 0.840 63.030 62.100 0.150 0.000 1.136 55 T CB -1.338 67.603 68.868 0.121 0.000 0.864 55 T HN 0.079 nan 8.240 nan 0.000 0.467 56 P HA 0.032 nan 4.420 nan 0.000 0.219 56 P C 0.816 178.052 177.300 -0.106 0.000 1.146 56 P CA 0.776 63.847 63.100 -0.048 0.000 0.808 56 P CB -0.382 31.129 31.700 -0.315 0.000 0.779 57 F N -0.409 119.651 119.950 0.184 0.000 2.802 57 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 57 F C 1.827 177.664 175.800 0.061 0.000 1.168 57 F CA 0.691 58.782 58.000 0.152 0.000 1.433 57 F CB -0.806 38.288 39.000 0.157 0.000 1.115 57 F HN -0.011 nan 8.300 nan 0.000 0.582 58 E N -0.776 119.458 120.200 0.057 0.000 2.482 58 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 58 E C 1.038 177.451 176.600 -0.311 0.000 1.047 58 E CA 0.347 56.663 56.400 -0.140 0.000 0.869 58 E CB -0.110 29.443 29.700 -0.245 0.000 0.836 58 E HN 0.561 nan 8.360 nan 0.000 0.520 59 H N -0.516 118.569 119.070 0.025 0.000 2.529 59 H HA 0.224 4.780 4.556 -0.000 0.000 0.277 59 H C 0.225 175.542 175.328 -0.019 0.000 1.004 59 H CA 0.284 56.323 56.048 -0.014 0.000 1.167 59 H CB 0.524 30.265 29.762 -0.035 0.000 1.445 59 H HN 0.075 nan 8.280 nan 0.000 0.554 60 I N 1.571 122.185 120.570 0.073 0.000 2.378 60 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 60 I C -0.435 175.645 176.117 -0.062 0.000 0.992 60 I CA -0.703 60.606 61.300 0.014 0.000 1.154 60 I CB 2.334 40.429 38.000 0.159 0.000 1.315 60 I HN -0.259 nan 8.210 nan 0.000 0.448 61 V N 6.287 126.059 119.914 -0.236 0.000 2.876 61 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 61 V C -0.900 174.919 176.094 -0.458 0.000 1.085 61 V CA -0.709 61.459 62.300 -0.220 0.000 0.945 61 V CB 2.232 33.955 31.823 -0.166 0.000 1.017 61 V HN 0.381 nan 8.190 nan 0.000 0.428 62 F N 0.467 120.260 119.950 -0.262 0.000 2.563 62 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 62 F C 0.347 175.882 175.800 -0.441 0.000 1.076 62 F CA -0.574 57.186 58.000 -0.402 0.000 0.921 62 F CB 2.514 41.209 39.000 -0.508 0.000 1.209 62 F HN 0.298 nan 8.300 nan 0.000 0.462 63 T N 3.360 117.721 114.554 -0.322 0.000 2.815 63 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 63 T C -1.028 173.432 174.700 -0.400 0.000 1.000 63 T CA -0.415 61.526 62.100 -0.264 0.000 0.958 63 T CB 0.225 68.981 68.868 -0.187 0.000 0.944 63 T HN 0.188 nan 8.240 nan 0.000 0.442 64 F N 1.588 121.466 119.950 -0.119 0.000 2.507 64 F HA 0.439 4.966 4.527 -0.000 0.000 0.327 64 F C 0.702 176.340 175.800 -0.271 0.000 1.068 64 F CA -1.029 56.914 58.000 -0.096 0.000 0.965 64 F CB 1.366 40.433 39.000 0.111 0.000 1.192 64 F HN 0.527 nan 8.300 nan 0.000 0.476 65 H N 1.892 120.854 119.070 -0.179 0.000 2.587 65 H HA 0.681 5.237 4.556 -0.000 0.000 0.325 65 H C -1.731 173.513 175.328 -0.140 0.000 1.012 65 H CA -0.686 55.187 56.048 -0.291 0.000 1.213 65 H CB 1.256 30.893 29.762 -0.208 0.000 1.431 65 H HN 0.434 nan 8.280 nan 0.000 0.492 66 V N 5.597 125.168 119.914 -0.572 0.000 2.555 66 V HA 0.243 4.363 4.120 -0.000 0.000 0.302 66 V C -0.275 175.227 176.094 -0.987 0.000 1.038 66 V CA -0.857 60.899 62.300 -0.908 0.000 0.887 66 V CB 1.830 32.692 31.823 -1.602 0.000 0.991 66 V HN 0.688 nan 8.190 nan 0.000 0.434 67 K N 3.034 122.848 120.400 -0.977 0.000 2.483 67 K HA 0.811 5.131 4.320 -0.000 0.000 0.256 67 K C -0.817 175.632 176.600 -0.252 0.000 0.961 67 K CA -0.211 55.608 56.287 -0.778 0.000 0.873 67 K CB 1.401 33.045 32.500 -1.427 0.000 1.107 67 K HN 0.950 nan 8.250 nan 0.000 0.432 68 A N 4.705 127.438 122.820 -0.145 0.000 2.587 68 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 68 A C -2.955 174.381 177.584 -0.412 0.000 1.087 68 A CA -1.678 50.212 52.037 -0.245 0.000 0.692 68 A CB 1.440 19.988 19.000 -0.755 0.000 1.291 68 A HN 0.506 nan 8.150 nan 0.000 0.407 69 P HA 0.276 nan 4.420 nan 0.000 0.271 69 P C 0.787 177.733 177.300 -0.590 0.000 1.218 69 P CA -0.212 62.415 63.100 -0.788 0.000 0.780 69 P CB 0.431 31.598 31.700 -0.889 0.000 0.901 70 I N 1.588 121.963 120.570 -0.324 0.000 2.264 70 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 70 I C 2.001 177.972 176.117 -0.244 0.000 1.111 70 I CA 1.747 62.898 61.300 -0.248 0.000 1.382 70 I CB -0.588 37.353 38.000 -0.097 0.000 1.060 70 I HN 0.426 nan 8.210 nan 0.000 0.418 71 F N -0.121 119.729 119.950 -0.167 0.000 2.216 71 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 71 F C 2.142 177.841 175.800 -0.168 0.000 1.085 71 F CA 0.892 58.812 58.000 -0.135 0.000 1.326 71 F CB -1.380 37.579 39.000 -0.068 0.000 1.027 71 F HN -0.226 nan 8.300 nan 0.000 0.497 72 V N 1.134 120.506 119.914 -0.904 0.000 2.407 72 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 72 V C 2.955 178.787 176.094 -0.437 0.000 1.041 72 V CA 1.529 63.442 62.300 -0.644 0.000 1.040 72 V CB -1.203 30.124 31.823 -0.826 0.000 0.671 72 V HN 0.534 nan 8.190 nan 0.000 0.455 73 A N 0.286 122.755 122.820 -0.586 0.000 1.883 73 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 73 A C 2.349 179.323 177.584 -1.018 0.000 1.186 73 A CA 1.903 53.382 52.037 -0.929 0.000 0.624 73 A CB -0.536 17.838 19.000 -1.042 0.000 0.822 73 A HN 0.503 nan 8.150 nan 0.000 0.444 74 R N -0.604 119.538 120.500 -0.597 0.000 2.103 74 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 74 R C 2.428 178.605 176.300 -0.205 0.000 1.142 74 R CA 1.836 57.723 56.100 -0.355 0.000 0.960 74 R CB -0.411 29.791 30.300 -0.163 0.000 0.858 74 R HN 0.721 nan 8.270 nan 0.000 0.439 75 Q N -0.617 119.096 119.800 -0.145 0.000 2.079 75 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 75 Q C 1.904 177.952 176.000 0.080 0.000 0.974 75 Q CA 0.992 56.775 55.803 -0.034 0.000 0.840 75 Q CB -0.169 28.552 28.738 -0.028 0.000 0.898 75 Q HN 0.425 nan 8.270 nan 0.000 0.430 76 W N 0.676 121.857 121.300 -0.198 0.000 2.333 76 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 76 W C 1.438 177.993 176.519 0.060 0.000 1.215 76 W CA 1.164 58.467 57.345 -0.070 0.000 1.278 76 W CB -0.376 28.852 29.460 -0.386 0.000 1.154 76 W HN 0.163 nan 8.180 nan 0.000 0.486 77 F N 1.084 120.959 119.950 -0.125 0.000 2.583 77 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 77 F C 2.124 177.815 175.800 -0.181 0.000 1.131 77 F CA 0.674 58.387 58.000 -0.478 0.000 1.467 77 F CB -1.277 37.328 39.000 -0.657 0.000 1.097 77 F HN -0.173 nan 8.300 nan 0.000 0.586 78 R N -0.306 120.280 120.500 0.143 0.000 2.316 78 R HA -0.059 4.281 4.340 -0.000 0.000 0.202 78 R C 0.147 176.452 176.300 0.009 0.000 1.029 78 R CA 0.323 56.439 56.100 0.027 0.000 1.018 78 R CB -1.012 29.253 30.300 -0.058 0.000 0.888 78 R HN 0.335 nan 8.270 nan 0.000 0.471 79 H N 0.904 120.129 119.070 0.258 0.000 3.008 79 H HA 0.185 4.741 4.556 -0.000 0.000 0.268 79 H C 0.840 176.411 175.328 0.406 0.000 1.323 79 H CA -0.101 56.161 56.048 0.357 0.000 1.401 79 H CB 0.636 30.717 29.762 0.531 0.000 1.556 79 H HN -0.045 nan 8.280 nan 0.000 0.502 80 R N 1.616 122.305 120.500 0.316 0.000 2.148 80 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 80 R C 0.620 177.090 176.300 0.282 0.000 1.088 80 R CA 0.621 56.884 56.100 0.271 0.000 0.985 80 R CB 0.321 30.708 30.300 0.144 0.000 0.880 80 R HN 0.384 nan 8.270 nan 0.000 0.451 81 I N 1.465 122.196 120.570 0.269 0.000 2.280 81 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 81 I C 0.092 176.319 176.117 0.184 0.000 1.121 81 I CA -0.006 61.408 61.300 0.190 0.000 1.798 81 I CB -1.215 36.874 38.000 0.149 0.000 1.489 81 I HN 0.075 nan 8.210 nan 0.000 0.805 82 A N 2.774 125.705 122.820 0.185 0.000 2.483 82 A HA 0.753 5.073 4.320 -0.000 0.000 0.294 82 A C -0.863 176.713 177.584 -0.014 0.000 1.077 82 A CA -0.523 51.534 52.037 0.034 0.000 0.633 82 A CB 0.929 20.003 19.000 0.123 0.000 1.318 82 A HN 0.210 nan 8.150 nan 0.000 0.455 83 S N -0.227 115.361 115.700 -0.187 0.000 2.502 83 S HA 0.767 5.237 4.470 -0.000 0.000 0.304 83 S C -1.624 172.865 174.600 -0.186 0.000 1.097 83 S CA -0.145 58.001 58.200 -0.090 0.000 1.045 83 S CB 0.678 63.847 63.200 -0.050 0.000 1.019 83 S HN 0.460 nan 8.310 nan 0.000 0.481 84 Y N 1.165 121.476 120.300 0.017 0.000 2.499 84 Y HA 0.536 5.086 4.550 -0.000 0.000 0.347 84 Y C 0.313 176.162 175.900 -0.084 0.000 0.987 84 Y CA -1.022 57.043 58.100 -0.059 0.000 1.044 84 Y CB 1.543 39.695 38.460 -0.514 0.000 1.245 84 Y HN 0.508 nan 8.280 nan 0.000 0.461 85 N N 2.198 120.999 118.700 0.169 0.000 2.533 85 N HA 0.129 4.869 4.740 -0.000 0.000 0.289 85 N C -1.565 174.031 175.510 0.143 0.000 1.103 85 N CA -0.472 52.617 53.050 0.066 0.000 0.877 85 N CB 2.171 40.652 38.487 -0.009 0.000 1.419 85 N HN 0.812 nan 8.380 nan 0.000 0.517 86 E N 2.410 122.660 120.200 0.083 0.000 2.242 86 E HA 0.309 4.659 4.350 -0.000 0.000 0.275 86 E C -0.015 176.651 176.600 0.110 0.000 1.002 86 E CA -0.649 55.853 56.400 0.170 0.000 0.841 86 E CB 1.642 31.429 29.700 0.145 0.000 1.109 86 E HN 0.426 nan 8.360 nan 0.000 0.394 87 L N 2.704 124.009 121.223 0.137 0.000 2.593 87 L HA -0.046 4.294 4.340 -0.000 0.000 0.287 87 L C -0.259 176.656 176.870 0.074 0.000 1.243 87 L CA 0.842 55.735 54.840 0.088 0.000 0.890 87 L CB 0.536 42.646 42.059 0.084 0.000 1.134 87 L HN 0.434 nan 8.230 nan 0.000 0.502 88 S N 2.158 117.909 115.700 0.086 0.000 2.548 88 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 88 S C 0.693 175.361 174.600 0.114 0.000 1.129 88 S CA -0.166 58.101 58.200 0.112 0.000 0.931 88 S CB 1.739 65.043 63.200 0.172 0.000 1.068 88 S HN 0.800 nan 8.310 nan 0.000 0.480 89 G N 2.263 111.112 108.800 0.082 0.000 2.559 89 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 89 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 89 G C 1.412 176.332 174.900 0.034 0.000 1.126 89 G CA 0.813 45.951 45.100 0.063 0.000 0.778 89 G HN 0.989 nan 8.290 nan 0.000 0.543 90 R N -0.543 119.979 120.500 0.036 0.000 2.189 90 R HA 0.149 4.489 4.340 -0.000 0.000 0.218 90 R C 1.787 177.859 176.300 -0.380 0.000 1.074 90 R CA 1.459 57.471 56.100 -0.146 0.000 0.991 90 R CB -0.811 nan 30.300 nan 0.000 0.883 90 R HN 0.571 nan 8.270 nan 0.000 0.457 91 Y N -2.211 118.084 120.300 -0.009 0.000 2.437 91 Y HA 0.555 5.105 4.550 -0.000 0.000 0.266 91 Y C 1.267 177.154 175.900 -0.022 0.000 1.077 91 Y CA 0.081 58.168 58.100 -0.021 0.000 1.235 91 Y CB 0.804 39.240 38.460 -0.041 0.000 1.303 91 Y HN 0.468 nan 8.280 nan 0.000 0.536 92 S N 0.562 116.337 115.700 0.125 0.000 2.651 92 S HA 0.758 5.228 4.470 -0.000 0.000 0.279 92 S C -0.307 174.323 174.600 0.051 0.000 1.148 92 S CA -0.591 57.651 58.200 0.071 0.000 0.837 92 S CB 0.745 nan 63.200 nan 0.000 1.138 92 S HN 0.095 nan 8.310 nan 0.000 0.478 93 K N 1.370 121.795 120.400 0.042 0.000 2.270 93 K HA 0.710 5.030 4.320 -0.000 0.000 0.276 93 K C -0.330 176.278 176.600 0.013 0.000 1.023 93 K CA -0.295 56.015 56.287 0.039 0.000 0.955 93 K CB -0.425 nan 32.500 nan 0.000 0.975 93 K HN 0.615 nan 8.250 nan 0.000 0.471 94 L N 1.598 122.816 121.223 -0.008 0.000 2.334 94 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 94 L C 0.770 177.485 176.870 -0.258 0.000 1.075 94 L CA -0.758 53.999 54.840 -0.138 0.000 0.804 94 L CB 1.849 43.811 42.059 -0.161 0.000 1.174 94 L HN 0.771 nan 8.230 nan 0.000 0.438 95 S N 1.459 116.939 115.700 -0.366 0.000 2.607 95 S HA 0.621 5.091 4.470 -0.000 0.000 0.303 95 S C -1.199 173.039 174.600 -0.604 0.000 1.086 95 S CA -0.437 57.575 58.200 -0.314 0.000 0.995 95 S CB 0.915 64.041 63.200 -0.123 0.000 1.084 95 S HN 0.361 nan 8.310 nan 0.000 0.507 96 Y N 1.636 121.916 120.300 -0.033 0.000 2.646 96 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 96 Y C 0.108 175.830 175.900 -0.298 0.000 1.004 96 Y CA -0.569 57.419 58.100 -0.187 0.000 1.301 96 Y CB 0.961 39.387 38.460 -0.057 0.000 1.093 96 Y HN 0.611 nan 8.280 nan 0.000 0.530 97 E N 2.209 122.223 120.200 -0.310 0.000 2.343 97 E HA 0.667 5.017 4.350 -0.000 0.000 0.270 97 E C -1.539 174.899 176.600 -0.271 0.000 0.895 97 E CA -1.043 55.278 56.400 -0.132 0.000 0.767 97 E CB 2.447 32.114 29.700 -0.054 0.000 1.248 97 E HN 0.229 nan 8.360 nan 0.000 0.440 98 F N 0.644 120.766 119.950 0.287 0.000 2.563 98 F HA 0.264 4.791 4.527 -0.000 0.000 0.316 98 F C -0.659 175.385 175.800 0.406 0.000 1.076 98 F CA -1.073 57.103 58.000 0.293 0.000 0.921 98 F CB 1.063 40.138 39.000 0.126 0.000 1.209 98 F HN 0.434 nan 8.300 nan 0.000 0.462 99 Y N 4.436 124.919 120.300 0.305 0.000 2.531 99 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 99 Y C -0.797 175.261 175.900 0.264 0.000 1.024 99 Y CA -0.544 57.728 58.100 0.286 0.000 1.306 99 Y CB 0.142 38.630 38.460 0.046 0.000 1.149 99 Y HN 0.295 nan 8.280 nan 0.000 0.527 100 I N 9.658 130.124 120.570 -0.172 0.000 2.307 100 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 100 I C -2.240 173.576 176.117 -0.502 0.000 1.021 100 I CA -2.822 58.303 61.300 -0.292 0.000 1.224 100 I CB 0.739 38.704 38.000 -0.059 0.000 1.376 100 I HN 0.581 nan 8.210 nan 0.000 0.470 101 P HA 0.045 nan 4.420 nan 0.000 0.267 101 P C 0.008 177.232 177.300 -0.126 0.000 1.200 101 P CA 0.049 62.922 63.100 -0.378 0.000 0.772 101 P CB 0.488 32.045 31.700 -0.238 0.000 0.855 102 S N 2.878 118.568 115.700 -0.017 0.000 2.601 102 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 102 S C -1.782 172.795 174.600 -0.039 0.000 1.305 102 S CA -1.091 57.106 58.200 -0.005 0.000 1.022 102 S CB 0.557 63.782 63.200 0.041 0.000 0.940 102 S HN 0.221 nan 8.310 nan 0.000 0.525 103 P HA -0.130 nan 4.420 nan 0.000 0.216 103 P C 0.962 178.232 177.300 -0.049 0.000 1.150 103 P CA 1.382 64.459 63.100 -0.038 0.000 0.843 103 P CB -0.061 31.625 31.700 -0.023 0.000 0.787 104 E N -0.858 119.311 120.200 -0.052 0.000 2.160 104 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 104 E C 2.138 178.650 176.600 -0.146 0.000 0.991 104 E CA 0.580 56.935 56.400 -0.076 0.000 0.810 104 E CB -0.419 29.244 29.700 -0.061 0.000 0.742 104 E HN 0.007 nan 8.360 nan 0.000 0.466 105 R N 0.880 121.270 120.500 -0.184 0.000 2.159 105 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 105 R C 1.578 177.784 176.300 -0.158 0.000 1.131 105 R CA 1.039 56.965 56.100 -0.290 0.000 0.982 105 R CB -0.269 29.916 30.300 -0.191 0.000 0.868 105 R HN 0.297 nan 8.270 nan 0.000 0.453 106 L N 0.834 122.010 121.223 -0.078 0.000 2.607 106 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 106 L C 0.347 177.277 176.870 0.100 0.000 1.123 106 L CA -0.202 54.641 54.840 0.005 0.000 0.890 106 L CB -0.010 42.026 42.059 -0.037 0.000 1.103 106 L HN -0.086 nan 8.230 nan 0.000 0.468 107 E N 0.671 120.883 120.200 0.020 0.000 2.418 107 E HA 0.087 4.437 4.350 -0.000 0.000 0.261 107 E C 1.199 177.800 176.600 0.001 0.000 1.070 107 E CA 0.970 57.370 56.400 0.002 0.000 0.931 107 E CB 0.632 30.306 29.700 -0.043 0.000 0.954 107 E HN 0.281 nan 8.360 nan 0.000 0.439 108 G N 1.474 110.238 108.800 -0.061 0.000 2.234 108 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 108 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 108 G C -0.162 174.552 174.900 -0.309 0.000 0.987 108 G CA 0.375 45.364 45.100 -0.186 0.000 0.625 108 G HN 0.422 nan 8.290 nan 0.000 0.532 109 Y N 0.926 121.195 120.300 -0.052 0.000 2.328 109 Y HA 0.529 5.079 4.550 -0.000 0.000 0.337 109 Y C 0.722 176.598 175.900 -0.039 0.000 0.966 109 Y CA -0.786 57.287 58.100 -0.045 0.000 1.136 109 Y CB 1.468 39.898 38.460 -0.050 0.000 1.170 109 Y HN -0.056 nan 8.280 nan 0.000 0.470 110 K N 3.541 123.999 120.400 0.096 0.000 2.150 110 K HA 0.153 4.473 4.320 -0.000 0.000 0.261 110 K C -0.216 176.419 176.600 0.059 0.000 1.127 110 K CA -0.275 56.043 56.287 0.051 0.000 0.989 110 K CB -0.107 32.403 32.500 0.017 0.000 1.475 110 K HN 0.621 nan 8.250 nan 0.000 0.391 111 T N -1.674 112.911 114.554 0.051 0.000 2.837 111 T HA 0.058 4.408 4.350 -0.000 0.000 0.285 111 T C 1.474 176.178 174.700 0.007 0.000 0.984 111 T CA -0.870 61.244 62.100 0.023 0.000 1.049 111 T CB 1.432 70.303 68.868 0.005 0.000 0.947 111 T HN 0.484 nan 8.240 nan 0.000 0.472 112 T N 0.659 115.213 114.554 -0.000 0.000 3.155 112 T HA 0.131 4.481 4.350 -0.000 0.000 0.264 112 T C 0.598 175.292 174.700 -0.009 0.000 1.160 112 T CA 0.335 62.432 62.100 -0.005 0.000 1.075 112 T CB -0.657 68.207 68.868 -0.006 0.000 0.921 112 T HN 0.694 nan 8.240 nan 0.000 0.533 113 I N 1.973 122.535 120.570 -0.013 0.000 2.389 113 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 113 I C -2.604 173.503 176.117 -0.017 0.000 0.999 113 I CA -3.136 58.153 61.300 -0.018 0.000 1.129 113 I CB 2.121 40.105 38.000 -0.027 0.000 1.288 113 I HN -0.173 nan 8.210 nan 0.000 0.444 114 P HA -0.006 nan 4.420 nan 0.000 0.261 114 P C -2.025 175.262 177.300 -0.020 0.000 1.173 114 P CA -0.593 62.499 63.100 -0.014 0.000 0.760 114 P CB 0.128 31.820 31.700 -0.013 0.000 0.783 115 P HA -0.240 nan 4.420 nan 0.000 0.216 115 P C 0.925 178.205 177.300 -0.033 0.000 1.154 115 P CA 1.655 64.738 63.100 -0.029 0.000 0.865 115 P CB -0.069 31.617 31.700 -0.022 0.000 0.789 116 E N -1.517 118.668 120.200 -0.025 0.000 2.338 116 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 116 E C 2.039 178.624 176.600 -0.026 0.000 1.007 116 E CA 0.613 56.999 56.400 -0.023 0.000 0.849 116 E CB -0.434 29.257 29.700 -0.015 0.000 0.774 116 E HN 0.041 nan 8.360 nan 0.000 0.506 117 R N 0.239 120.723 120.500 -0.027 0.000 2.173 117 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 117 R C 1.826 178.104 176.300 -0.037 0.000 1.035 117 R CA 0.373 56.456 56.100 -0.028 0.000 1.004 117 R CB -0.142 30.143 30.300 -0.023 0.000 0.917 117 R HN 0.155 nan 8.270 nan 0.000 0.462 118 V N 0.265 120.153 119.914 -0.044 0.000 2.358 118 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 118 V C 2.118 178.172 176.094 -0.065 0.000 1.047 118 V CA 2.059 64.324 62.300 -0.058 0.000 1.035 118 V CB -0.559 31.223 31.823 -0.069 0.000 0.658 118 V HN 0.295 nan 8.190 nan 0.000 0.452 119 T N -0.462 114.055 114.554 -0.062 0.000 2.720 119 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 119 T C 1.881 176.547 174.700 -0.057 0.000 1.037 119 T CA 1.982 64.041 62.100 -0.068 0.000 1.144 119 T CB -0.186 68.650 68.868 -0.054 0.000 0.864 119 T HN 0.648 nan 8.240 nan 0.000 0.444 120 E N 0.780 120.954 120.200 -0.043 0.000 2.072 120 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 120 E C 2.148 178.724 176.600 -0.041 0.000 0.985 120 E CA 1.025 57.404 56.400 -0.035 0.000 0.801 120 E CB 0.025 29.709 29.700 -0.027 0.000 0.750 120 E HN 0.393 nan 8.360 nan 0.000 0.452 121 K N 0.193 120.566 120.400 -0.045 0.000 2.097 121 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 121 K C 2.211 178.776 176.600 -0.057 0.000 1.049 121 K CA 1.251 57.509 56.287 -0.047 0.000 0.933 121 K CB -0.082 32.390 32.500 -0.047 0.000 0.717 121 K HN 0.251 nan 8.250 nan 0.000 0.442 122 I N 0.637 121.166 120.570 -0.068 0.000 2.202 122 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 122 I C 2.228 178.296 176.117 -0.081 0.000 1.091 122 I CA 1.078 62.331 61.300 -0.078 0.000 1.368 122 I CB -0.278 37.665 38.000 -0.095 0.000 1.058 122 I HN 0.042 nan 8.210 nan 0.000 0.410 123 S N 0.133 115.790 115.700 -0.071 0.000 2.383 123 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 123 S C 1.918 176.472 174.600 -0.077 0.000 1.030 123 S CA 1.608 59.767 58.200 -0.068 0.000 1.002 123 S CB -0.352 62.824 63.200 -0.039 0.000 0.829 123 S HN 0.480 nan 8.310 nan 0.000 0.467 124 E N 0.795 120.960 120.200 -0.059 0.000 2.023 124 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 124 E C 1.936 178.498 176.600 -0.062 0.000 1.003 124 E CA 1.201 57.571 56.400 -0.050 0.000 0.809 124 E CB -0.124 29.553 29.700 -0.039 0.000 0.755 124 E HN 0.290 nan 8.360 nan 0.000 0.449 125 I N 1.116 121.644 120.570 -0.070 0.000 2.226 125 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 125 I C 2.565 178.613 176.117 -0.114 0.000 1.100 125 I CA 0.737 61.994 61.300 -0.072 0.000 1.374 125 I CB -0.892 37.071 38.000 -0.062 0.000 1.057 125 I HN 0.120 nan 8.210 nan 0.000 0.413 126 V N 1.048 120.852 119.914 -0.183 0.000 2.255 126 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 126 V C 2.140 178.024 176.094 -0.351 0.000 1.051 126 V CA 2.179 64.244 62.300 -0.392 0.000 1.018 126 V CB -0.654 30.858 31.823 -0.518 0.000 0.641 126 V HN 0.312 nan 8.190 nan 0.000 0.445 127 D N -0.393 119.890 120.400 -0.194 0.000 2.123 127 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 127 D C 2.294 178.599 176.300 0.010 0.000 0.992 127 D CA 1.270 55.237 54.000 -0.055 0.000 0.833 127 D CB -0.161 40.627 40.800 -0.019 0.000 0.954 127 D HN 0.424 nan 8.370 nan 0.000 0.455 128 K N 0.107 120.493 120.400 -0.023 0.000 2.062 128 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 128 K C 2.127 178.733 176.600 0.010 0.000 1.051 128 K CA 0.958 57.242 56.287 -0.005 0.000 0.941 128 K CB -0.046 32.444 32.500 -0.016 0.000 0.719 128 K HN 0.042 nan 8.250 nan 0.000 0.440 129 A N 0.890 123.709 122.820 -0.002 0.000 1.902 129 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 129 A C 2.075 179.732 177.584 0.122 0.000 1.181 129 A CA 1.343 53.404 52.037 0.039 0.000 0.623 129 A CB -0.784 18.223 19.000 0.012 0.000 0.818 129 A HN 0.395 nan 8.150 nan 0.000 0.443 130 Y N 0.559 120.841 120.300 -0.031 0.000 2.181 130 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 130 Y C 2.445 178.414 175.900 0.115 0.000 1.146 130 Y CA 1.968 60.119 58.100 0.084 0.000 1.164 130 Y CB -0.378 38.097 38.460 0.025 0.000 0.982 130 Y HN 0.278 nan 8.280 nan 0.000 0.515 131 R N -1.051 119.432 120.500 -0.028 0.000 2.092 131 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 131 R C 2.240 178.475 176.300 -0.108 0.000 1.119 131 R CA 1.888 57.913 56.100 -0.124 0.000 0.970 131 R CB -0.560 29.718 30.300 -0.037 0.000 0.864 131 R HN 0.249 nan 8.270 nan 0.000 0.440 132 T N 0.240 114.777 114.554 -0.028 0.000 2.746 132 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 132 T C 1.350 176.043 174.700 -0.012 0.000 1.039 132 T CA 1.494 63.587 62.100 -0.012 0.000 1.142 132 T CB -0.424 68.460 68.868 0.026 0.000 0.866 132 T HN 0.302 nan 8.240 nan 0.000 0.444 133 Y N 2.105 122.342 120.300 -0.105 0.000 2.081 133 Y HA -0.157 4.393 4.550 -0.000 0.000 0.280 133 Y C 1.990 177.779 175.900 -0.185 0.000 1.163 133 Y CA 1.186 59.220 58.100 -0.109 0.000 1.135 133 Y CB -0.784 37.632 38.460 -0.072 0.000 0.970 133 Y HN 0.135 nan 8.280 nan 0.000 0.498 134 L N 0.305 121.212 121.223 -0.527 0.000 2.042 134 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 134 L C 2.628 179.278 176.870 -0.366 0.000 1.076 134 L CA 2.025 56.513 54.840 -0.588 0.000 0.749 134 L CB -0.730 41.023 42.059 -0.509 0.000 0.893 134 L HN 0.366 nan 8.230 nan 0.000 0.432 135 E N 0.684 120.738 120.200 -0.244 0.000 2.110 135 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 135 E C 2.334 178.846 176.600 -0.146 0.000 0.988 135 E CA 1.000 57.306 56.400 -0.158 0.000 0.804 135 E CB -0.014 29.624 29.700 -0.103 0.000 0.745 135 E HN 0.477 nan 8.360 nan 0.000 0.458 136 L N 0.669 121.798 121.223 -0.157 0.000 2.056 136 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 136 L C 2.552 179.331 176.870 -0.152 0.000 1.078 136 L CA 0.491 55.261 54.840 -0.116 0.000 0.749 136 L CB -0.413 41.607 42.059 -0.066 0.000 0.901 136 L HN 0.283 nan 8.230 nan 0.000 0.433 137 I N 0.305 120.713 120.570 -0.270 0.000 2.208 137 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 137 I C 2.452 178.472 176.117 -0.162 0.000 1.097 137 I CA 1.645 62.792 61.300 -0.255 0.000 1.363 137 I CB -1.007 36.744 38.000 -0.414 0.000 1.051 137 I HN 0.375 nan 8.210 nan 0.000 0.413 138 E N 0.446 120.548 120.200 -0.164 0.000 2.118 138 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 138 E C 2.117 178.670 176.600 -0.078 0.000 0.992 138 E CA 1.416 57.750 56.400 -0.110 0.000 0.804 138 E CB -0.071 29.565 29.700 -0.107 0.000 0.741 138 E HN 0.341 nan 8.360 nan 0.000 0.458 139 S N -0.939 114.715 115.700 -0.076 0.000 2.561 139 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 139 S C 1.212 175.787 174.600 -0.042 0.000 0.977 139 S CA 0.636 58.805 58.200 -0.052 0.000 0.926 139 S CB 0.552 63.724 63.200 -0.046 0.000 0.769 139 S HN 0.528 nan 8.310 nan 0.000 0.533 140 G N 0.702 109.473 108.800 -0.048 0.000 2.134 140 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.209 140 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.209 140 G C -0.046 174.839 174.900 -0.026 0.000 0.993 140 G CA -0.236 44.844 45.100 -0.034 0.000 0.669 140 G HN 0.357 nan 8.290 nan 0.000 0.519 141 V N 3.008 122.902 119.914 -0.034 0.000 2.461 141 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 141 V C -0.892 175.198 176.094 -0.006 0.000 1.047 141 V CA -1.288 61.003 62.300 -0.015 0.000 0.955 141 V CB 1.348 33.163 31.823 -0.013 0.000 0.988 141 V HN 0.297 nan 8.190 nan 0.000 0.471 142 P HA 0.154 nan 4.420 nan 0.000 0.269 142 P C 0.579 177.922 177.300 0.072 0.000 1.209 142 P CA -0.202 62.920 63.100 0.035 0.000 0.776 142 P CB 0.906 32.628 31.700 0.036 0.000 0.876 143 R N 1.807 122.369 120.500 0.103 0.000 2.103 143 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 143 R C 2.231 178.648 176.300 0.195 0.000 1.142 143 R CA 2.250 58.470 56.100 0.200 0.000 0.960 143 R CB -0.513 29.924 30.300 0.227 0.000 0.858 143 R HN 0.674 nan 8.270 nan 0.000 0.439 144 E N 0.413 120.689 120.200 0.128 0.000 2.267 144 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 144 E C 1.587 178.247 176.600 0.099 0.000 0.998 144 E CA 1.457 57.919 56.400 0.104 0.000 0.830 144 E CB -0.080 29.664 29.700 0.073 0.000 0.751 144 E HN 0.150 nan 8.360 nan 0.000 0.491 145 V N 0.900 120.875 119.914 0.101 0.000 2.581 145 V HA 0.057 4.177 4.120 -0.000 0.000 0.240 145 V C 2.439 178.606 176.094 0.121 0.000 1.054 145 V CA 1.092 63.445 62.300 0.089 0.000 1.076 145 V CB -0.034 31.826 31.823 0.063 0.000 0.748 145 V HN 0.448 nan 8.190 nan 0.000 0.474 146 A N 1.780 124.696 122.820 0.161 0.000 1.902 146 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 146 A C 2.254 180.056 177.584 0.363 0.000 1.181 146 A CA 2.053 54.233 52.037 0.238 0.000 0.623 146 A CB -0.570 18.545 19.000 0.192 0.000 0.818 146 A HN 0.682 nan 8.150 nan 0.000 0.443 147 R N 0.804 121.500 120.500 0.326 0.000 2.293 147 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 147 R C 1.714 178.061 176.300 0.079 0.000 1.091 147 R CA 1.375 57.540 56.100 0.108 0.000 1.004 147 R CB -1.049 29.300 30.300 0.082 0.000 0.865 147 R HN 0.701 nan 8.270 nan 0.000 0.469 148 I N -0.437 120.196 120.570 0.105 0.000 2.916 148 I HA -0.086 4.084 4.170 -0.000 0.000 0.267 148 I C 1.649 177.811 176.117 0.076 0.000 1.263 148 I CA 0.717 62.064 61.300 0.077 0.000 1.471 148 I CB 0.039 38.081 38.000 0.068 0.000 1.089 148 I HN 0.078 nan 8.210 nan 0.000 0.468 149 V N -1.001 118.970 119.914 0.095 0.000 3.608 149 V HA 0.275 4.395 4.120 -0.000 0.000 0.269 149 V C 1.069 177.220 176.094 0.094 0.000 1.245 149 V CA -0.154 62.199 62.300 0.088 0.000 1.138 149 V CB -0.910 30.973 31.823 0.100 0.000 0.841 149 V HN 0.278 nan 8.190 nan 0.000 0.451 150 L N 2.875 124.157 121.223 0.099 0.000 2.439 150 L HA 0.358 4.698 4.340 -0.000 0.000 0.269 150 L C -1.596 175.371 176.870 0.162 0.000 1.179 150 L CA -1.498 53.437 54.840 0.157 0.000 0.828 150 L CB 0.384 42.535 42.059 0.153 0.000 1.106 150 L HN 0.170 nan 8.230 nan 0.000 0.467 151 P HA 0.086 nan 4.420 nan 0.000 0.274 151 P C 0.609 178.025 177.300 0.194 0.000 1.237 151 P CA -0.467 62.733 63.100 0.168 0.000 0.793 151 P CB 1.005 32.787 31.700 0.136 0.000 0.977 152 L N 0.804 122.112 121.223 0.141 0.000 2.549 152 L HA -0.136 4.204 4.340 -0.000 0.000 0.230 152 L C 1.791 178.839 176.870 0.297 0.000 1.162 152 L CA 0.949 55.890 54.840 0.168 0.000 0.834 152 L CB -0.936 41.199 42.059 0.126 0.000 0.947 152 L HN 0.504 nan 8.230 nan 0.000 0.452 153 N N 0.301 119.189 118.700 0.313 0.000 2.322 153 N HA -0.022 4.718 4.740 -0.000 0.000 0.194 153 N C 0.462 176.093 175.510 0.202 0.000 1.126 153 N CA -0.262 53.026 53.050 0.397 0.000 0.845 153 N CB -0.110 38.623 38.487 0.409 0.000 0.976 153 N HN 0.170 nan 8.380 nan 0.000 0.475 154 L N 1.246 122.551 121.223 0.136 0.000 2.490 154 L HA 0.187 4.527 4.340 -0.000 0.000 0.274 154 L C -0.540 176.182 176.870 -0.247 0.000 1.201 154 L CA -0.396 54.312 54.840 -0.220 0.000 0.869 154 L CB -0.082 41.881 42.059 -0.161 0.000 1.123 154 L HN 0.045 nan 8.230 nan 0.000 0.484 155 Y N 3.620 123.749 120.300 -0.285 0.000 2.309 155 Y HA 0.418 4.968 4.550 -0.000 0.000 0.327 155 Y C 0.898 176.677 175.900 -0.202 0.000 1.172 155 Y CA 0.576 58.554 58.100 -0.204 0.000 1.280 155 Y CB 1.340 39.690 38.460 -0.184 0.000 1.234 155 Y HN 0.761 nan 8.280 nan 0.000 0.512 156 T N 3.623 118.174 114.554 -0.006 0.000 2.864 156 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 156 T C -1.069 173.645 174.700 0.024 0.000 1.082 156 T CA -0.864 61.233 62.100 -0.003 0.000 1.009 156 T CB 1.021 69.883 68.868 -0.009 0.000 1.234 156 T HN 0.652 nan 8.240 nan 0.000 0.526 157 R N 0.829 121.385 120.500 0.093 0.000 2.725 157 R HA 0.731 5.071 4.340 -0.000 0.000 0.277 157 R C -1.488 175.002 176.300 0.317 0.000 0.987 157 R CA -0.747 55.406 56.100 0.089 0.000 0.901 157 R CB 1.889 32.263 30.300 0.123 0.000 1.207 157 R HN 0.655 nan 8.270 nan 0.000 0.463 158 F N -0.904 119.161 119.950 0.192 0.000 2.693 158 F HA 0.583 5.110 4.527 -0.000 0.000 0.309 158 F C -1.702 174.358 175.800 0.433 0.000 1.129 158 F CA -1.331 56.830 58.000 0.267 0.000 0.948 158 F CB 0.931 40.066 39.000 0.225 0.000 1.315 158 F HN 0.166 nan 8.300 nan 0.000 0.447 159 F N 2.129 122.254 119.950 0.293 0.000 2.404 159 F HA 0.490 5.017 4.527 -0.000 0.000 0.339 159 F C -1.034 174.990 175.800 0.372 0.000 1.105 159 F CA -0.948 57.178 58.000 0.210 0.000 1.087 159 F CB 1.645 40.694 39.000 0.082 0.000 1.143 159 F HN 0.673 nan 8.300 nan 0.000 0.491 160 W N 4.368 125.758 121.300 0.150 0.000 2.587 160 W HA 0.494 5.154 4.660 -0.000 0.000 0.324 160 W C -1.295 175.232 176.519 0.014 0.000 1.008 160 W CA -1.046 56.309 57.345 0.018 0.000 1.265 160 W CB 1.597 31.105 29.460 0.080 0.000 1.328 160 W HN 0.298 nan 8.180 nan 0.000 0.432 161 T N 5.448 119.887 114.554 -0.191 0.000 2.758 161 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 161 T C -1.263 173.137 174.700 -0.500 0.000 0.981 161 T CA -0.391 61.543 62.100 -0.276 0.000 0.965 161 T CB 1.238 70.029 68.868 -0.127 0.000 0.927 161 T HN 0.317 nan 8.240 nan 0.000 0.448 162 V N 4.701 124.295 119.914 -0.534 0.000 2.932 162 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 162 V C -1.259 174.688 176.094 -0.246 0.000 1.147 162 V CA -1.115 60.869 62.300 -0.527 0.000 0.951 162 V CB 2.302 33.460 31.823 -1.107 0.000 1.031 162 V HN 1.000 nan 8.190 nan 0.000 0.426 163 N N 5.323 123.933 118.700 -0.150 0.000 2.408 163 N HA 0.548 5.288 4.740 -0.000 0.000 0.260 163 N C 0.998 176.489 175.510 -0.033 0.000 1.242 163 N CA 0.135 53.156 53.050 -0.049 0.000 0.959 163 N CB 1.368 39.822 38.487 -0.055 0.000 1.201 163 N HN 0.816 nan 8.380 nan 0.000 0.511 164 A N 0.316 123.179 122.820 0.072 0.000 1.940 164 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 164 A C 2.206 179.725 177.584 -0.108 0.000 1.176 164 A CA 1.693 53.719 52.037 -0.019 0.000 0.631 164 A CB -0.846 18.327 19.000 0.288 0.000 0.814 164 A HN 0.815 nan 8.150 nan 0.000 0.446 165 R N -0.558 119.968 120.500 0.044 0.000 2.070 165 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 165 R C 2.483 178.779 176.300 -0.006 0.000 1.137 165 R CA 1.932 58.060 56.100 0.047 0.000 0.945 165 R CB -0.490 29.888 30.300 0.130 0.000 0.845 165 R HN 0.468 nan 8.270 nan 0.000 0.430 166 S N 0.217 115.919 115.700 0.003 0.000 2.399 166 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 166 S C 1.855 176.476 174.600 0.036 0.000 1.022 166 S CA 0.969 59.202 58.200 0.054 0.000 0.983 166 S CB -0.258 62.977 63.200 0.058 0.000 0.803 166 S HN 0.359 nan 8.310 nan 0.000 0.480 167 L N 1.471 122.608 121.223 -0.143 0.000 2.046 167 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 167 L C 2.215 178.971 176.870 -0.189 0.000 1.077 167 L CA 1.871 56.567 54.840 -0.241 0.000 0.747 167 L CB -0.696 41.008 42.059 -0.591 0.000 0.896 167 L HN 0.385 nan 8.230 nan 0.000 0.432 168 M N -0.968 118.430 119.600 -0.337 0.000 2.229 168 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 168 M C 1.953 178.262 176.300 0.015 0.000 1.063 168 M CA 1.678 56.703 55.300 -0.459 0.000 1.114 168 M CB -0.485 31.642 32.600 -0.788 0.000 1.387 168 M HN 0.416 nan 8.290 nan 0.000 0.420 169 N N 0.770 119.531 118.700 0.101 0.000 2.188 169 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 169 N C 1.517 177.178 175.510 0.253 0.000 1.018 169 N CA 1.183 54.355 53.050 0.203 0.000 0.858 169 N CB -0.223 38.390 38.487 0.210 0.000 0.989 169 N HN 0.257 nan 8.380 nan 0.000 0.426 170 F N 1.053 121.052 119.950 0.082 0.000 2.069 170 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 170 F C 1.807 177.578 175.800 -0.049 0.000 1.113 170 F CA 1.411 59.355 58.000 -0.093 0.000 1.214 170 F CB -0.414 38.489 39.000 -0.160 0.000 0.978 170 F HN 0.067 nan 8.300 nan 0.000 0.474 171 L N 0.232 121.503 121.223 0.080 0.000 2.046 171 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 171 L C 2.279 179.266 176.870 0.194 0.000 1.077 171 L CA 1.306 56.201 54.840 0.092 0.000 0.747 171 L CB -0.972 41.278 42.059 0.318 0.000 0.896 171 L HN 0.197 nan 8.230 nan 0.000 0.432 172 N N 0.156 119.036 118.700 0.300 0.000 2.205 172 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 172 N C 1.821 177.354 175.510 0.037 0.000 1.015 172 N CA 1.334 54.516 53.050 0.220 0.000 0.862 172 N CB -0.089 38.522 38.487 0.207 0.000 0.986 172 N HN 0.364 nan 8.380 nan 0.000 0.429 173 L N -0.241 120.977 121.223 -0.010 0.000 2.316 173 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 173 L C 1.912 178.688 176.870 -0.156 0.000 1.070 173 L CA 0.340 55.145 54.840 -0.058 0.000 0.820 173 L CB 0.062 42.139 42.059 0.030 0.000 0.992 173 L HN -0.063 nan 8.230 nan 0.000 0.466 174 R N 0.626 120.908 120.500 -0.363 0.000 2.175 174 R HA 0.253 4.593 4.340 -0.000 0.000 0.202 174 R C 1.141 177.274 176.300 -0.277 0.000 1.018 174 R CA 0.631 56.454 56.100 -0.462 0.000 1.029 174 R CB -0.380 29.288 30.300 -1.053 0.000 0.959 174 R HN 0.093 nan 8.270 nan 0.000 0.480 175 A N 2.054 124.777 122.820 -0.162 0.000 3.118 175 A HA 0.226 4.546 4.320 -0.000 0.000 0.256 175 A C -0.923 176.736 177.584 0.125 0.000 1.667 175 A CA -0.099 51.944 52.037 0.011 0.000 1.338 175 A CB -0.649 18.420 19.000 0.115 0.000 1.127 175 A HN 0.116 nan 8.150 nan 0.000 0.634 176 D N -1.242 119.186 120.400 0.046 0.000 2.736 176 D HA 0.305 4.945 4.640 -0.000 0.000 0.223 176 D C 1.188 177.558 176.300 0.118 0.000 1.231 176 D CA 0.247 54.295 54.000 0.080 0.000 0.818 176 D CB 1.482 42.290 40.800 0.012 0.000 1.587 176 D HN 0.082 nan 8.370 nan 0.000 0.463 177 S N 1.427 117.229 115.700 0.170 0.000 2.465 177 S HA -0.224 4.246 4.470 -0.000 0.000 0.241 177 S C 1.186 175.842 174.600 0.093 0.000 1.000 177 S CA 1.121 59.399 58.200 0.131 0.000 0.964 177 S CB -0.448 62.802 63.200 0.083 0.000 0.763 177 S HN 0.587 nan 8.310 nan 0.000 0.512 178 H N 1.780 120.857 119.070 0.011 0.000 2.535 178 H HA 0.564 5.120 4.556 -0.000 0.000 0.273 178 H C 1.212 176.547 175.328 0.012 0.000 0.983 178 H CA 0.270 56.324 56.048 0.009 0.000 1.238 178 H CB -0.458 29.296 29.762 -0.013 0.000 1.412 178 H HN 0.629 nan 8.280 nan 0.000 0.562 179 A N 0.594 123.483 122.820 0.115 0.000 2.304 179 A HA 0.181 4.501 4.320 -0.000 0.000 0.271 179 A C 0.306 177.934 177.584 0.074 0.000 1.091 179 A CA -0.553 51.513 52.037 0.048 0.000 0.812 179 A CB 0.317 19.297 19.000 -0.033 0.000 1.056 179 A HN 0.410 nan 8.150 nan 0.000 0.489 180 Q N 0.143 119.990 119.800 0.080 0.000 2.349 180 Q HA -0.042 4.298 4.340 -0.000 0.000 0.287 180 Q C 0.598 176.706 176.000 0.179 0.000 1.044 180 Q CA 0.106 55.999 55.803 0.150 0.000 0.918 180 Q CB 0.299 29.137 28.738 0.168 0.000 1.242 180 Q HN 0.822 nan 8.270 nan 0.000 0.405 181 W N 3.920 125.268 121.300 0.081 0.000 2.304 181 W HA -0.282 4.378 4.660 -0.000 0.000 0.315 181 W C 1.345 177.912 176.519 0.080 0.000 1.233 181 W CA 2.106 59.499 57.345 0.080 0.000 1.261 181 W CB 0.086 29.608 29.460 0.103 0.000 1.150 181 W HN 0.843 nan 8.180 nan 0.000 0.494 182 E N -0.053 120.280 120.200 0.221 0.000 2.070 182 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 182 E C 1.967 178.515 176.600 -0.086 0.000 1.004 182 E CA 2.048 58.445 56.400 -0.004 0.000 0.805 182 E CB -0.876 28.908 29.700 0.140 0.000 0.744 182 E HN 0.344 nan 8.360 nan 0.000 0.451 183 I N 0.774 121.310 120.570 -0.058 0.000 2.546 183 I HA -0.228 3.942 4.170 -0.000 0.000 0.255 183 I C 1.777 177.785 176.117 -0.181 0.000 1.163 183 I CA 1.312 62.546 61.300 -0.110 0.000 1.457 183 I CB -0.116 37.784 38.000 -0.167 0.000 1.092 183 I HN 0.098 nan 8.210 nan 0.000 0.434 184 Q N -0.301 119.368 119.800 -0.218 0.000 2.084 184 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 184 Q C 2.080 177.905 176.000 -0.291 0.000 0.978 184 Q CA 1.448 57.107 55.803 -0.239 0.000 0.844 184 Q CB -0.207 28.399 28.738 -0.219 0.000 0.898 184 Q HN 0.530 nan 8.270 nan 0.000 0.426 185 Q N -0.439 119.084 119.800 -0.460 0.000 2.124 185 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 185 Q C 1.750 177.551 176.000 -0.331 0.000 0.977 185 Q CA 1.453 56.967 55.803 -0.483 0.000 0.850 185 Q CB -0.393 27.894 28.738 -0.752 0.000 0.901 185 Q HN 0.538 nan 8.270 nan 0.000 0.429 186 Y N 0.716 120.877 120.300 -0.232 0.000 2.263 186 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 186 Y C 2.440 178.262 175.900 -0.129 0.000 1.130 186 Y CA 1.054 59.086 58.100 -0.114 0.000 1.179 186 Y CB -0.370 38.074 38.460 -0.026 0.000 0.998 186 Y HN 0.133 nan 8.280 nan 0.000 0.532 187 A N -0.039 122.744 122.820 -0.062 0.000 1.933 187 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 187 A C 2.190 179.772 177.584 -0.005 0.000 1.175 187 A CA 1.357 53.367 52.037 -0.046 0.000 0.628 187 A CB -1.004 17.848 19.000 -0.247 0.000 0.814 187 A HN 0.473 nan 8.150 nan 0.000 0.444 188 L N -0.821 120.369 121.223 -0.055 0.000 2.017 188 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 188 L C 3.141 179.998 176.870 -0.021 0.000 1.073 188 L CA 1.163 55.983 54.840 -0.034 0.000 0.745 188 L CB -0.617 41.398 42.059 -0.073 0.000 0.894 188 L HN 0.445 nan 8.230 nan 0.000 0.432 189 A N 0.233 123.030 122.820 -0.039 0.000 1.908 189 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 189 A C 2.160 179.761 177.584 0.028 0.000 1.181 189 A CA 1.504 53.534 52.037 -0.013 0.000 0.627 189 A CB -0.544 18.441 19.000 -0.025 0.000 0.818 189 A HN 0.289 nan 8.150 nan 0.000 0.445 190 I N -0.030 120.552 120.570 0.020 0.000 2.226 190 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 190 I C 2.920 179.060 176.117 0.037 0.000 1.100 190 I CA 1.464 62.738 61.300 -0.043 0.000 1.374 190 I CB -1.620 36.328 38.000 -0.087 0.000 1.057 190 I HN 0.372 nan 8.210 nan 0.000 0.413 191 A N 0.484 123.348 122.820 0.074 0.000 1.933 191 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 191 A C 2.439 179.937 177.584 -0.143 0.000 1.175 191 A CA 1.655 53.764 52.037 0.119 0.000 0.628 191 A CB -0.499 18.623 19.000 0.204 0.000 0.814 191 A HN 0.251 nan 8.150 nan 0.000 0.444 192 R N 0.135 120.572 120.500 -0.106 0.000 2.066 192 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 192 R C 1.804 178.029 176.300 -0.125 0.000 1.131 192 R CA 1.724 57.728 56.100 -0.161 0.000 0.955 192 R CB -0.654 29.606 30.300 -0.067 0.000 0.851 192 R HN 0.580 nan 8.270 nan 0.000 0.432 193 I N -0.221 120.357 120.570 0.012 0.000 2.315 193 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 193 I C 1.917 178.097 176.117 0.104 0.000 1.117 193 I CA 0.862 62.220 61.300 0.097 0.000 1.404 193 I CB -0.354 37.808 38.000 0.270 0.000 1.071 193 I HN 0.135 nan 8.210 nan 0.000 0.419 194 F N 2.317 122.171 119.950 -0.161 0.000 2.102 194 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 194 F C 2.496 178.202 175.800 -0.156 0.000 1.105 194 F CA 1.820 59.691 58.000 -0.214 0.000 1.239 194 F CB -0.555 38.302 39.000 -0.238 0.000 0.991 194 F HN -0.099 nan 8.300 nan 0.000 0.474 195 K N 0.087 120.108 120.400 -0.633 0.000 2.057 195 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 195 K C 2.140 178.545 176.600 -0.325 0.000 1.049 195 K CA 1.781 57.570 56.287 -0.830 0.000 0.931 195 K CB -0.327 31.387 32.500 -1.310 0.000 0.714 195 K HN 0.266 nan 8.250 nan 0.000 0.440 196 E N 0.895 120.977 120.200 -0.197 0.000 2.077 196 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 196 E C 1.483 178.059 176.600 -0.040 0.000 0.989 196 E CA 1.591 57.940 56.400 -0.086 0.000 0.800 196 E CB 0.163 29.838 29.700 -0.042 0.000 0.746 196 E HN 0.147 nan 8.360 nan 0.000 0.452 197 K N -1.034 119.389 120.400 0.038 0.000 2.262 197 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 197 K C 0.248 176.866 176.600 0.029 0.000 1.049 197 K CA 0.444 56.774 56.287 0.072 0.000 0.979 197 K CB 0.358 32.997 32.500 0.233 0.000 0.773 197 K HN 0.110 nan 8.250 nan 0.000 0.474 198 C N 2.745 122.047 119.300 0.004 0.000 3.495 198 C HA 0.227 4.687 4.460 -0.000 0.000 0.201 198 C C -1.393 173.526 174.990 -0.117 0.000 1.408 198 C CA -1.222 57.770 59.018 -0.043 0.000 1.367 198 C CB 0.895 28.704 27.740 0.114 0.000 1.845 198 C HN 0.192 nan 8.230 nan 0.000 0.500 199 P HA -0.154 nan 4.420 nan 0.000 0.216 199 P C 1.246 178.714 177.300 0.280 0.000 1.153 199 P CA 1.836 64.973 63.100 0.062 0.000 0.858 199 P CB 0.132 31.862 31.700 0.050 0.000 0.789 200 W N 0.633 121.982 121.300 0.081 0.000 2.354 200 W HA -0.054 4.606 4.660 -0.000 0.000 0.315 200 W C 2.608 179.206 176.519 0.131 0.000 1.206 200 W CA 1.292 58.704 57.345 0.113 0.000 1.290 200 W CB -2.436 27.103 29.460 0.132 0.000 1.152 200 W HN 0.003 nan 8.180 nan 0.000 0.489 201 T N 0.735 115.515 114.554 0.378 0.000 2.720 201 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 201 T C 1.617 176.396 174.700 0.132 0.000 1.037 201 T CA 1.660 63.930 62.100 0.283 0.000 1.144 201 T CB -0.804 68.270 68.868 0.342 0.000 0.864 201 T HN 0.012 nan 8.240 nan 0.000 0.444 202 F N 1.773 121.597 119.950 -0.210 0.000 2.134 202 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 202 F C 2.442 178.273 175.800 0.051 0.000 1.097 202 F CA 1.463 59.323 58.000 -0.233 0.000 1.264 202 F CB -0.221 38.494 39.000 -0.476 0.000 1.001 202 F HN 0.155 nan 8.300 nan 0.000 0.479 203 E N 0.067 120.321 120.200 0.090 0.000 2.051 203 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 203 E C 2.311 178.901 176.600 -0.015 0.000 0.991 203 E CA 1.019 57.428 56.400 0.015 0.000 0.799 203 E CB -0.328 29.451 29.700 0.131 0.000 0.748 203 E HN 0.443 nan 8.360 nan 0.000 0.449 204 A N 0.718 123.608 122.820 0.117 0.000 1.933 204 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 204 A C 1.965 179.670 177.584 0.202 0.000 1.175 204 A CA 1.296 53.465 52.037 0.220 0.000 0.628 204 A CB -0.842 18.329 19.000 0.287 0.000 0.814 204 A HN 0.497 nan 8.150 nan 0.000 0.444 205 F N 0.751 120.667 119.950 -0.056 0.000 2.102 205 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 205 F C 1.874 177.607 175.800 -0.111 0.000 1.105 205 F CA 1.666 59.618 58.000 -0.081 0.000 1.239 205 F CB -0.436 38.504 39.000 -0.100 0.000 0.991 205 F HN 0.142 nan 8.300 nan 0.000 0.474 206 L N -0.086 120.885 121.223 -0.420 0.000 2.083 206 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 206 L C 2.519 179.206 176.870 -0.306 0.000 1.083 206 L CA 1.125 55.677 54.840 -0.480 0.000 0.752 206 L CB -0.698 41.065 42.059 -0.493 0.000 0.899 206 L HN 0.046 nan 8.230 nan 0.000 0.433 207 K N -0.445 119.781 120.400 -0.291 0.000 2.062 207 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 207 K C 1.818 178.107 176.600 -0.518 0.000 1.051 207 K CA 1.593 57.615 56.287 -0.442 0.000 0.941 207 K CB -0.183 31.948 32.500 -0.615 0.000 0.719 207 K HN 0.346 nan 8.250 nan 0.000 0.440 208 Y N -1.293 118.938 120.300 -0.115 0.000 2.535 208 Y HA 0.265 4.815 4.550 -0.000 0.000 0.264 208 Y C 1.915 177.743 175.900 -0.119 0.000 1.087 208 Y CA 0.389 58.425 58.100 -0.105 0.000 1.285 208 Y CB 0.305 38.718 38.460 -0.077 0.000 1.200 208 Y HN -0.009 nan 8.280 nan 0.000 0.514 209 A N -1.422 121.401 122.820 0.004 0.000 2.074 209 A HA 0.078 4.398 4.320 -0.000 0.000 0.200 209 A C -0.057 177.387 177.584 -0.234 0.000 1.335 209 A CA -0.237 51.778 52.037 -0.038 0.000 0.922 209 A CB -0.676 18.422 19.000 0.163 0.000 0.972 209 A HN 0.270 nan 8.150 nan 0.000 0.475 210 Y N 2.740 122.532 120.300 -0.846 0.000 2.865 210 Y HA 0.009 4.559 4.550 -0.000 0.000 0.338 210 Y C 1.001 176.669 175.900 -0.387 0.000 1.269 210 Y CA 0.515 58.047 58.100 -0.946 0.000 1.585 210 Y CB 0.359 38.169 38.460 -1.083 0.000 1.224 210 Y HN 0.222 nan 8.280 nan 0.000 0.554 211 K N 4.315 124.367 120.400 -0.581 0.000 2.323 211 K HA 0.156 4.476 4.320 -0.000 0.000 0.197 211 K C 1.290 177.430 176.600 -0.766 0.000 1.043 211 K CA 0.457 56.428 56.287 -0.528 0.000 0.997 211 K CB 0.213 32.561 32.500 -0.252 0.000 0.807 211 K HN 0.831 nan 8.250 nan 0.000 0.497 212 G N 1.712 109.725 108.800 -1.312 0.000 2.525 212 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.276 212 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.276 212 G C 0.213 174.653 174.900 -0.768 0.000 1.388 212 G CA 0.163 44.735 45.100 -0.880 0.000 1.050 212 G HN 0.258 nan 8.290 nan 0.000 0.520 213 D N -2.358 117.962 120.400 -0.133 0.000 2.403 213 D HA -0.083 4.557 4.640 -0.000 0.000 0.280 213 D C 2.221 178.633 176.300 0.188 0.000 1.091 213 D CA 0.493 54.510 54.000 0.028 0.000 0.884 213 D CB -0.409 40.401 40.800 0.016 0.000 1.427 213 D HN 0.499 nan 8.370 nan 0.000 0.504 214 I N -0.431 120.268 120.570 0.216 0.000 2.546 214 I HA 0.091 4.261 4.170 -0.000 0.000 0.255 214 I C 1.048 177.253 176.117 0.146 0.000 1.163 214 I CA 0.052 61.448 61.300 0.161 0.000 1.457 214 I CB -0.221 37.850 38.000 0.118 0.000 1.092 214 I HN -0.160 nan 8.210 nan 0.000 0.434 215 L N 0.000 121.327 121.223 0.173 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 215 L CB 0.000 41.714 42.059 -0.575 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502