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 2j8k_1_A DATA FIRST_RESID -5 DATA SEQUENCE VPRGSHMDVE KLRQLYAAGE RDFSIVDLRG AVLENINLSG AILHGAMLDE DATA SEQUENCE ANLQQANLSR ADLSGATLNG ADLRGANLSK ADLSDAILDN AILEGAILDE DATA SEQUENCE AVLNQANLKA ANLEQAILSH ANIREADLSE ANLEAADLSG ADLAIADLHQ DATA SEQUENCE ANLHQAALER ANLTGANLED ANLEGTILEG G 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 -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.141 176.094 0.078 0.000 1.182 -5 V CA 0.000 62.358 62.300 0.097 0.000 1.235 -5 V CB 0.000 31.862 31.823 0.066 0.000 1.184 -4 P HA 0.320 nan 4.420 nan 0.000 0.260 -4 P C -0.332 176.998 177.300 0.049 0.000 1.185 -4 P CA 0.371 63.502 63.100 0.052 0.000 0.763 -4 P CB 0.339 32.064 31.700 0.042 0.000 0.776 -3 R N 1.735 122.258 120.500 0.038 0.000 2.686 -3 R HA 0.555 4.895 4.340 -0.001 0.000 0.286 -3 R C 0.871 177.188 176.300 0.029 0.000 0.969 -3 R CA -0.306 55.814 56.100 0.033 0.000 0.898 -3 R CB 1.971 32.291 30.300 0.033 0.000 1.183 -3 R HN 0.661 nan 8.270 nan 0.000 0.456 -2 G N 0.762 109.579 108.800 0.028 0.000 2.225 -2 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.254 -2 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.254 -2 G C -0.035 174.888 174.900 0.037 0.000 0.988 -2 G CA 0.490 45.608 45.100 0.029 0.000 0.625 -2 G HN 0.751 nan 8.290 nan 0.000 0.527 -1 S N -0.814 114.912 115.700 0.042 0.000 2.599 -1 S HA 0.646 5.116 4.470 -0.001 0.000 0.287 -1 S C -0.386 174.259 174.600 0.074 0.000 1.105 -1 S CA -0.542 57.696 58.200 0.063 0.000 0.899 -1 S CB 1.965 65.199 63.200 0.056 0.000 1.100 -1 S HN 0.589 nan 8.310 nan 0.000 0.482 0 H N 1.521 120.599 119.070 0.012 0.000 2.886 0 H HA 0.190 4.746 4.556 -0.000 0.000 0.329 0 H C -0.200 175.134 175.328 0.010 0.000 1.044 0 H CA 0.192 56.245 56.048 0.009 0.000 1.456 0 H CB 0.625 30.389 29.762 0.003 0.000 1.464 0 H HN 0.725 nan 8.280 nan 0.000 0.573 1 M N 4.753 124.162 119.600 -0.318 0.000 2.162 1 M HA 0.067 4.547 4.480 -0.001 0.000 0.356 1 M C -0.533 175.710 176.300 -0.094 0.000 1.303 1 M CA -0.154 55.053 55.300 -0.156 0.000 1.116 1 M CB 0.345 32.847 32.600 -0.163 0.000 1.632 1 M HN 0.587 nan 8.290 nan 0.000 0.469 2 D N 3.181 123.583 120.400 0.003 0.000 2.350 2 D HA 0.151 4.791 4.640 -0.001 0.000 0.249 2 D C 0.726 177.016 176.300 -0.017 0.000 1.119 2 D CA -0.311 53.707 54.000 0.029 0.000 0.886 2 D CB 1.056 41.878 40.800 0.036 0.000 1.195 2 D HN 0.535 nan 8.370 nan 0.000 0.437 3 V N 3.017 122.923 119.914 -0.015 0.000 2.407 3 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 3 V C 2.158 178.227 176.094 -0.042 0.000 1.055 3 V CA 1.736 64.008 62.300 -0.048 0.000 1.049 3 V CB -0.768 31.033 31.823 -0.037 0.000 0.662 3 V HN 0.664 nan 8.190 nan 0.000 0.455 4 E N 0.976 121.166 120.200 -0.016 0.000 2.085 4 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 4 E C 2.065 178.666 176.600 0.002 0.000 0.994 4 E CA 1.617 58.013 56.400 -0.006 0.000 0.801 4 E CB -0.304 29.399 29.700 0.004 0.000 0.743 4 E HN 0.480 nan 8.360 nan 0.000 0.453 5 K N 0.038 120.442 120.400 0.006 0.000 2.026 5 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 5 K C 2.058 178.673 176.600 0.025 0.000 1.048 5 K CA 1.285 57.587 56.287 0.024 0.000 0.929 5 K CB -0.805 31.713 32.500 0.030 0.000 0.713 5 K HN 0.251 nan 8.250 nan 0.000 0.439 6 L N 1.196 122.394 121.223 -0.041 0.000 2.012 6 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 6 L C 2.046 178.869 176.870 -0.078 0.000 1.073 6 L CA 1.802 56.555 54.840 -0.145 0.000 0.748 6 L CB -0.507 41.389 42.059 -0.272 0.000 0.891 6 L HN 0.163 nan 8.230 nan 0.000 0.431 7 R N -0.926 119.545 120.500 -0.048 0.000 2.083 7 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 7 R C 2.287 178.641 176.300 0.090 0.000 1.137 7 R CA 2.030 58.133 56.100 0.005 0.000 0.951 7 R CB -0.504 29.789 30.300 -0.012 0.000 0.851 7 R HN 0.572 nan 8.270 nan 0.000 0.434 8 Q N 0.449 120.293 119.800 0.073 0.000 2.084 8 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 8 Q C 2.273 178.348 176.000 0.126 0.000 0.978 8 Q CA 1.211 57.066 55.803 0.086 0.000 0.844 8 Q CB -0.088 28.687 28.738 0.061 0.000 0.898 8 Q HN 0.323 nan 8.270 nan 0.000 0.426 9 L N -0.747 120.577 121.223 0.170 0.000 2.017 9 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 9 L C 2.359 179.411 176.870 0.304 0.000 1.073 9 L CA 1.403 56.390 54.840 0.244 0.000 0.745 9 L CB -0.519 41.775 42.059 0.391 0.000 0.894 9 L HN 0.266 nan 8.230 nan 0.000 0.432 10 Y N 0.534 120.987 120.300 0.255 0.000 2.165 10 Y HA -0.324 4.226 4.550 -0.001 0.000 0.286 10 Y C 2.458 178.427 175.900 0.115 0.000 1.155 10 Y CA 1.467 59.703 58.100 0.226 0.000 1.164 10 Y CB -0.259 38.267 38.460 0.110 0.000 0.978 10 Y HN 0.137 nan 8.280 nan 0.000 0.513 11 A N 0.202 123.171 122.820 0.249 0.000 1.972 11 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 11 A C 2.254 179.861 177.584 0.038 0.000 1.169 11 A CA 1.558 53.678 52.037 0.137 0.000 0.635 11 A CB -1.336 17.741 19.000 0.127 0.000 0.810 11 A HN 0.566 nan 8.150 nan 0.000 0.446 12 A N -2.020 120.824 122.820 0.041 0.000 2.239 12 A HA 0.386 4.706 4.320 -0.001 0.000 0.209 12 A C 1.813 179.375 177.584 -0.036 0.000 1.171 12 A CA 1.346 53.389 52.037 0.009 0.000 0.768 12 A CB -0.820 18.196 19.000 0.026 0.000 0.790 12 A HN 1.841 nan 8.150 nan 0.000 0.478 13 G N -0.907 107.838 108.800 -0.092 0.000 2.195 13 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.224 13 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.224 13 G C 0.066 174.868 174.900 -0.163 0.000 0.990 13 G CA 0.303 45.313 45.100 -0.150 0.000 0.639 13 G HN 0.665 nan 8.290 nan 0.000 0.514 14 E N 0.725 120.859 120.200 -0.110 0.000 2.384 14 E HA 0.553 4.903 4.350 -0.001 0.000 0.266 14 E C 1.435 177.908 176.600 -0.212 0.000 1.012 14 E CA -0.101 56.198 56.400 -0.168 0.000 0.901 14 E CB 0.378 29.995 29.700 -0.137 0.000 0.967 14 E HN 0.231 nan 8.360 nan 0.000 0.435 15 R N 2.778 123.096 120.500 -0.305 0.000 2.469 15 R HA 0.114 4.454 4.340 -0.001 0.000 0.250 15 R C -0.456 175.632 176.300 -0.353 0.000 0.909 15 R CA -0.136 55.852 56.100 -0.186 0.000 1.050 15 R CB 0.302 30.561 30.300 -0.067 0.000 1.256 15 R HN 0.463 nan 8.270 nan 0.000 0.550 16 D N 0.569 120.632 120.400 -0.563 0.000 2.456 16 D HA 0.121 4.761 4.640 -0.001 0.000 0.219 16 D C -0.548 175.404 176.300 -0.580 0.000 1.126 16 D CA -0.374 53.389 54.000 -0.396 0.000 0.890 16 D CB 0.014 40.677 40.800 -0.230 0.000 1.025 16 D HN -0.092 nan 8.370 nan 0.000 0.511 17 F N 1.090 121.068 119.950 0.047 0.000 2.850 17 F HA 0.234 4.761 4.527 -0.001 0.000 0.306 17 F C 1.116 176.939 175.800 0.039 0.000 1.162 17 F CA -0.631 57.393 58.000 0.039 0.000 1.327 17 F CB -0.080 38.946 39.000 0.042 0.000 0.953 17 F HN 0.023 nan 8.300 nan 0.000 0.507 18 S N 1.728 117.504 115.700 0.126 0.000 2.558 18 S HA 0.095 4.565 4.470 -0.001 0.000 0.293 18 S C 1.385 176.046 174.600 0.102 0.000 1.292 18 S CA 0.325 58.603 58.200 0.131 0.000 1.063 18 S CB -0.090 63.184 63.200 0.123 0.000 0.831 18 S HN 0.697 nan 8.310 nan 0.000 0.499 19 I N -0.457 120.158 120.570 0.074 0.000 5.742 19 I HA -0.201 3.968 4.170 -0.001 0.000 0.228 19 I C 0.171 176.310 176.117 0.036 0.000 1.807 19 I CA 0.110 61.433 61.300 0.038 0.000 1.937 19 I CB -2.108 35.914 38.000 0.037 0.000 3.356 19 I HN 0.379 nan 8.210 nan 0.000 0.226 20 V N 2.278 122.227 119.914 0.059 0.000 2.872 20 V HA 0.084 4.204 4.120 -0.001 0.000 0.307 20 V C 0.692 176.770 176.094 -0.027 0.000 1.072 20 V CA 0.990 63.311 62.300 0.035 0.000 1.148 20 V CB 1.159 33.027 31.823 0.076 0.000 0.954 20 V HN 0.456 nan 8.190 nan 0.000 0.490 21 D N 5.451 125.806 120.400 -0.075 0.000 2.428 21 D HA 0.266 4.905 4.640 -0.001 0.000 0.221 21 D C 0.078 176.173 176.300 -0.342 0.000 1.123 21 D CA 0.068 53.995 54.000 -0.121 0.000 0.869 21 D CB 0.573 41.340 40.800 -0.055 0.000 1.032 21 D HN 0.524 nan 8.370 nan 0.000 0.506 22 L N 3.556 124.643 121.223 -0.226 0.000 3.110 22 L HA 0.314 4.653 4.340 -0.001 0.000 0.266 22 L C 0.766 177.629 176.870 -0.012 0.000 1.257 22 L CA -0.474 54.222 54.840 -0.240 0.000 1.038 22 L CB 0.158 42.126 42.059 -0.152 0.000 1.395 22 L HN 0.077 nan 8.230 nan 0.000 0.566 23 R N 0.436 121.001 120.500 0.108 0.000 2.538 23 R HA 0.186 4.526 4.340 -0.001 0.000 0.282 23 R C 1.364 177.790 176.300 0.210 0.000 1.009 23 R CA 0.869 57.063 56.100 0.157 0.000 1.063 23 R CB 0.170 30.554 30.300 0.140 0.000 0.945 23 R HN 0.366 nan 8.270 nan 0.000 0.414 24 G N 1.431 110.286 108.800 0.091 0.000 2.186 24 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.266 24 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.266 24 G C 0.320 175.261 174.900 0.068 0.000 0.982 24 G CA 0.324 45.459 45.100 0.057 0.000 0.670 24 G HN 0.874 nan 8.290 nan 0.000 0.533 25 A N -0.628 122.249 122.820 0.095 0.000 2.386 25 A HA 0.612 4.932 4.320 -0.001 0.000 0.248 25 A C 0.658 178.256 177.584 0.023 0.000 1.082 25 A CA 0.347 52.432 52.037 0.080 0.000 0.789 25 A CB 0.953 19.981 19.000 0.047 0.000 1.025 25 A HN 1.085 nan 8.150 nan 0.000 0.490 26 V N 3.674 123.596 119.914 0.013 0.000 2.299 26 V HA 0.124 4.243 4.120 -0.001 0.000 0.255 26 V C 0.527 176.607 176.094 -0.024 0.000 1.100 26 V CA 0.350 62.646 62.300 -0.006 0.000 0.938 26 V CB -0.232 31.587 31.823 -0.005 0.000 1.139 26 V HN 0.752 nan 8.190 nan 0.000 0.490 27 L N 3.714 124.916 121.223 -0.035 0.000 2.769 27 L HA 0.259 4.599 4.340 -0.001 0.000 0.240 27 L C 1.263 178.099 176.870 -0.056 0.000 1.163 27 L CA -0.109 54.696 54.840 -0.058 0.000 0.962 27 L CB 0.093 42.110 42.059 -0.071 0.000 1.258 27 L HN 0.716 nan 8.230 nan 0.000 0.513 28 E N -0.088 120.087 120.200 -0.041 0.000 2.442 28 E HA -0.101 4.248 4.350 -0.001 0.000 0.262 28 E C -0.122 176.452 176.600 -0.044 0.000 1.004 28 E CA 0.207 56.584 56.400 -0.037 0.000 0.928 28 E CB 0.034 29.718 29.700 -0.027 0.000 0.937 28 E HN 0.333 nan 8.360 nan 0.000 0.446 29 N N -0.101 118.573 118.700 -0.044 0.000 2.815 29 N HA -0.248 4.491 4.740 -0.001 0.000 0.247 29 N C -0.067 175.403 175.510 -0.066 0.000 1.030 29 N CA 0.811 53.834 53.050 -0.046 0.000 0.881 29 N CB -1.356 37.109 38.487 -0.036 0.000 1.134 29 N HN 0.649 nan 8.380 nan 0.000 0.582 30 I N 0.977 121.495 120.570 -0.087 0.000 2.692 30 I HA -0.002 4.168 4.170 -0.001 0.000 0.284 30 I C 0.282 176.305 176.117 -0.157 0.000 1.159 30 I CA -0.024 61.198 61.300 -0.130 0.000 1.423 30 I CB 0.439 38.346 38.000 -0.156 0.000 1.380 30 I HN 0.153 nan 8.210 nan 0.000 0.580 31 N N 7.998 126.572 118.700 -0.210 0.000 2.485 31 N HA 0.265 5.004 4.740 -0.001 0.000 0.243 31 N C -0.732 174.456 175.510 -0.537 0.000 0.987 31 N CA -0.224 52.678 53.050 -0.246 0.000 0.940 31 N CB 0.808 39.209 38.487 -0.144 0.000 1.122 31 N HN 0.622 nan 8.380 nan 0.000 0.509 32 L N 2.185 123.149 121.223 -0.432 0.000 3.218 32 L HA 0.190 4.529 4.340 -0.001 0.000 0.279 32 L C 0.595 177.413 176.870 -0.086 0.000 1.287 32 L CA -0.389 54.136 54.840 -0.525 0.000 1.024 32 L CB 0.117 41.995 42.059 -0.302 0.000 1.409 32 L HN 0.430 nan 8.230 nan 0.000 0.580 33 S N -0.500 115.202 115.700 0.003 0.000 2.552 33 S HA 0.292 4.761 4.470 -0.001 0.000 0.289 33 S C 1.429 176.170 174.600 0.235 0.000 1.304 33 S CA 0.380 58.652 58.200 0.120 0.000 1.063 33 S CB 1.098 64.360 63.200 0.104 0.000 0.848 33 S HN 0.654 nan 8.310 nan 0.000 0.499 34 G N 1.589 110.485 108.800 0.159 0.000 2.184 34 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.264 34 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.264 34 G C 0.389 175.402 174.900 0.189 0.000 0.975 34 G CA 0.130 45.320 45.100 0.149 0.000 0.642 34 G HN 1.758 nan 8.290 nan 0.000 0.536 35 A N -0.129 122.856 122.820 0.274 0.000 2.483 35 A HA 0.590 4.910 4.320 -0.001 0.000 0.238 35 A C 0.596 178.315 177.584 0.226 0.000 1.070 35 A CA 0.278 52.517 52.037 0.337 0.000 0.770 35 A CB 0.206 19.457 19.000 0.419 0.000 1.008 35 A HN 0.827 nan 8.150 nan 0.000 0.497 36 I N 2.285 122.980 120.570 0.209 0.000 2.301 36 I HA 0.147 4.317 4.170 -0.001 0.000 0.292 36 I C -0.027 176.220 176.117 0.217 0.000 1.046 36 I CA 0.324 61.717 61.300 0.156 0.000 1.282 36 I CB 0.628 38.673 38.000 0.075 0.000 1.409 36 I HN 0.533 nan 8.210 nan 0.000 0.484 37 L N 6.174 127.509 121.223 0.187 0.000 3.141 37 L HA 0.208 4.548 4.340 -0.001 0.000 0.267 37 L C 0.282 177.224 176.870 0.120 0.000 1.281 37 L CA -0.504 54.431 54.840 0.160 0.000 1.037 37 L CB -0.314 41.810 42.059 0.108 0.000 1.407 37 L HN 0.565 nan 8.230 nan 0.000 0.566 38 H N 0.827 119.932 119.070 0.059 0.000 3.070 38 H HA 0.223 4.779 4.556 -0.001 0.000 0.313 38 H C 1.384 176.733 175.328 0.035 0.000 0.997 38 H CA 1.073 57.144 56.048 0.038 0.000 1.438 38 H CB 0.662 30.441 29.762 0.029 0.000 1.455 38 H HN 0.389 nan 8.280 nan 0.000 0.575 39 G N 2.642 111.126 108.800 -0.528 0.000 2.175 39 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.265 39 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.265 39 G C 0.533 175.363 174.900 -0.117 0.000 0.979 39 G CA 0.424 45.325 45.100 -0.333 0.000 0.663 39 G HN 1.009 nan 8.290 nan 0.000 0.533 40 A N -0.356 122.427 122.820 -0.062 0.000 2.425 40 A HA 0.680 5.000 4.320 -0.001 0.000 0.242 40 A C 0.673 178.239 177.584 -0.029 0.000 1.077 40 A CA 0.577 52.604 52.037 -0.018 0.000 0.781 40 A CB 0.205 19.211 19.000 0.009 0.000 1.020 40 A HN 0.661 nan 8.150 nan 0.000 0.494 41 M N 2.254 121.841 119.600 -0.021 0.000 2.080 41 M HA 0.305 4.785 4.480 -0.001 0.000 0.350 41 M C -0.358 175.933 176.300 -0.016 0.000 1.143 41 M CA 0.413 55.704 55.300 -0.015 0.000 1.064 41 M CB 0.505 33.103 32.600 -0.002 0.000 1.429 41 M HN 0.566 nan 8.290 nan 0.000 0.418 42 L N 1.582 122.797 121.223 -0.013 0.000 3.122 42 L HA 0.269 4.608 4.340 -0.001 0.000 0.274 42 L C -0.502 176.367 176.870 -0.002 0.000 1.222 42 L CA -0.298 54.535 54.840 -0.013 0.000 1.028 42 L CB 0.252 42.299 42.059 -0.021 0.000 1.386 42 L HN 0.605 nan 8.230 nan 0.000 0.578 43 D N 1.312 121.715 120.400 0.005 0.000 2.488 43 D HA 0.036 4.675 4.640 -0.001 0.000 0.238 43 D C 0.672 176.979 176.300 0.013 0.000 1.138 43 D CA 0.351 54.355 54.000 0.007 0.000 0.873 43 D CB 0.392 41.197 40.800 0.009 0.000 1.183 43 D HN 0.069 nan 8.370 nan 0.000 0.458 44 E N -1.363 118.841 120.200 0.006 0.000 3.799 44 E HA -0.277 4.073 4.350 -0.001 0.000 0.320 44 E C 0.048 176.652 176.600 0.007 0.000 0.760 44 E CA 1.099 57.502 56.400 0.006 0.000 1.153 44 E CB -1.996 27.709 29.700 0.008 0.000 1.589 44 E HN 0.557 nan 8.360 nan 0.000 0.448 45 A N 1.333 124.156 122.820 0.006 0.000 2.425 45 A HA 0.302 4.621 4.320 -0.001 0.000 0.242 45 A C 0.550 178.131 177.584 -0.006 0.000 1.077 45 A CA 0.185 52.224 52.037 0.003 0.000 0.781 45 A CB 0.297 19.293 19.000 -0.006 0.000 1.020 45 A HN 0.131 nan 8.150 nan 0.000 0.494 46 N N 1.642 120.337 118.700 -0.008 0.000 2.469 46 N HA 0.305 5.044 4.740 -0.001 0.000 0.239 46 N C -0.666 174.831 175.510 -0.022 0.000 1.053 46 N CA -0.095 52.947 53.050 -0.013 0.000 0.937 46 N CB 0.177 38.657 38.487 -0.012 0.000 1.163 46 N HN 0.516 nan 8.380 nan 0.000 0.509 47 L N 2.395 123.604 121.223 -0.024 0.000 3.062 47 L HA 0.267 4.607 4.340 -0.001 0.000 0.255 47 L C 0.506 177.359 176.870 -0.028 0.000 1.274 47 L CA -0.254 54.567 54.840 -0.032 0.000 1.047 47 L CB 0.056 42.096 42.059 -0.032 0.000 1.402 47 L HN 0.385 nan 8.230 nan 0.000 0.550 48 Q N 1.042 120.828 119.800 -0.024 0.000 2.263 48 Q HA -0.031 4.309 4.340 -0.001 0.000 0.289 48 Q C 0.171 176.157 176.000 -0.024 0.000 1.061 48 Q CA 0.418 56.209 55.803 -0.020 0.000 0.927 48 Q CB 0.240 28.967 28.738 -0.017 0.000 1.154 48 Q HN 0.242 nan 8.270 nan 0.000 0.378 49 Q N -1.065 118.723 119.800 -0.021 0.000 2.461 49 Q HA -0.271 4.069 4.340 -0.001 0.000 0.273 49 Q C -0.641 175.341 176.000 -0.031 0.000 1.163 49 Q CA 0.378 56.168 55.803 -0.022 0.000 0.929 49 Q CB -1.443 27.284 28.738 -0.019 0.000 1.334 49 Q HN 0.718 nan 8.270 nan 0.000 0.499 50 A N 1.104 123.902 122.820 -0.037 0.000 2.407 50 A HA 0.342 4.662 4.320 -0.001 0.000 0.248 50 A C 0.339 177.895 177.584 -0.046 0.000 1.082 50 A CA -0.231 51.776 52.037 -0.052 0.000 0.785 50 A CB 0.474 19.438 19.000 -0.060 0.000 1.020 50 A HN 0.281 nan 8.150 nan 0.000 0.489 51 N N 1.886 120.550 118.700 -0.060 0.000 2.469 51 N HA 0.318 5.058 4.740 -0.001 0.000 0.239 51 N C -0.501 174.979 175.510 -0.049 0.000 1.053 51 N CA -0.089 52.934 53.050 -0.045 0.000 0.937 51 N CB 0.262 38.724 38.487 -0.042 0.000 1.163 51 N HN 0.550 nan 8.380 nan 0.000 0.509 52 L N 1.814 123.022 121.223 -0.025 0.000 3.110 52 L HA 0.206 4.545 4.340 -0.001 0.000 0.266 52 L C 0.616 177.495 176.870 0.015 0.000 1.257 52 L CA -0.364 54.470 54.840 -0.009 0.000 1.038 52 L CB -0.047 42.006 42.059 -0.010 0.000 1.395 52 L HN 0.416 nan 8.230 nan 0.000 0.566 53 S N 0.158 115.869 115.700 0.017 0.000 2.537 53 S HA 0.177 4.646 4.470 -0.001 0.000 0.286 53 S C 1.000 175.625 174.600 0.042 0.000 1.299 53 S CA -0.362 57.854 58.200 0.027 0.000 1.067 53 S CB 0.605 63.819 63.200 0.023 0.000 0.864 53 S HN 0.556 nan 8.310 nan 0.000 0.494 54 R N -0.537 119.987 120.500 0.040 0.000 3.946 54 R HA -0.201 4.138 4.340 -0.001 0.000 0.329 54 R C 0.506 176.841 176.300 0.060 0.000 1.209 54 R CA 0.811 56.939 56.100 0.046 0.000 0.909 54 R CB -2.498 27.830 30.300 0.045 0.000 1.355 54 R HN 0.974 nan 8.270 nan 0.000 0.539 55 A N 1.253 124.110 122.820 0.062 0.000 2.407 55 A HA 0.223 4.543 4.320 -0.001 0.000 0.248 55 A C 0.097 177.725 177.584 0.073 0.000 1.082 55 A CA -0.077 52.007 52.037 0.078 0.000 0.785 55 A CB 0.487 19.528 19.000 0.068 0.000 1.020 55 A HN 0.195 nan 8.150 nan 0.000 0.489 56 D N 1.798 122.252 120.400 0.090 0.000 2.428 56 D HA 0.375 5.014 4.640 -0.001 0.000 0.221 56 D C -0.101 176.264 176.300 0.109 0.000 1.123 56 D CA -0.023 54.034 54.000 0.095 0.000 0.869 56 D CB 0.293 41.153 40.800 0.100 0.000 1.032 56 D HN 0.332 nan 8.370 nan 0.000 0.506 57 L N 2.596 123.868 121.223 0.082 0.000 2.818 57 L HA 0.144 4.484 4.340 -0.001 0.000 0.243 57 L C 0.675 177.570 176.870 0.043 0.000 1.185 57 L CA -0.320 54.553 54.840 0.054 0.000 0.988 57 L CB -0.010 42.067 42.059 0.030 0.000 1.292 57 L HN 0.302 nan 8.230 nan 0.000 0.519 58 S N -0.396 115.367 115.700 0.106 0.000 2.549 58 S HA 0.303 4.772 4.470 -0.001 0.000 0.286 58 S C 1.459 176.034 174.600 -0.043 0.000 1.314 58 S CA 0.125 58.390 58.200 0.108 0.000 1.062 58 S CB 1.012 64.345 63.200 0.222 0.000 0.865 58 S HN 0.549 nan 8.310 nan 0.000 0.498 59 G N 1.517 110.281 108.800 -0.060 0.000 2.196 59 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.268 59 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.268 59 G C 0.417 175.222 174.900 -0.158 0.000 0.975 59 G CA 0.236 45.251 45.100 -0.141 0.000 0.648 59 G HN 1.652 nan 8.290 nan 0.000 0.538 60 A N 0.030 122.778 122.820 -0.119 0.000 2.406 60 A HA 0.670 4.990 4.320 -0.001 0.000 0.243 60 A C 0.922 178.475 177.584 -0.052 0.000 1.082 60 A CA 1.177 53.163 52.037 -0.085 0.000 0.786 60 A CB 0.263 19.234 19.000 -0.048 0.000 1.029 60 A HN 1.730 nan 8.150 nan 0.000 0.495 61 T N -0.608 113.922 114.554 -0.040 0.000 2.771 61 T HA 0.612 4.961 4.350 -0.001 0.000 0.281 61 T C -0.331 174.359 174.700 -0.016 0.000 0.982 61 T CA -0.401 61.684 62.100 -0.024 0.000 0.978 61 T CB 0.603 69.459 68.868 -0.019 0.000 0.930 61 T HN 0.398 nan 8.240 nan 0.000 0.447 62 L N 2.452 123.668 121.223 -0.012 0.000 3.393 62 L HA 0.324 4.663 4.340 -0.001 0.000 0.319 62 L C 0.414 177.280 176.870 -0.007 0.000 1.309 62 L CA -0.603 54.231 54.840 -0.009 0.000 0.962 62 L CB 0.150 42.203 42.059 -0.010 0.000 1.391 62 L HN 0.665 nan 8.230 nan 0.000 0.607 63 N N 1.536 120.232 118.700 -0.005 0.000 2.412 63 N HA 0.062 4.801 4.740 -0.001 0.000 0.258 63 N C 1.315 176.823 175.510 -0.003 0.000 1.236 63 N CA 1.296 54.343 53.050 -0.004 0.000 0.882 63 N CB 1.074 39.560 38.487 -0.002 0.000 1.066 63 N HN 0.494 nan 8.380 nan 0.000 0.465 64 G N 0.705 109.502 108.800 -0.004 0.000 2.180 64 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.263 64 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.263 64 G C 0.379 175.276 174.900 -0.005 0.000 0.989 64 G CA 0.567 45.664 45.100 -0.004 0.000 0.692 64 G HN 0.914 nan 8.290 nan 0.000 0.526 65 A N -0.370 122.447 122.820 -0.005 0.000 2.386 65 A HA 0.508 4.828 4.320 -0.001 0.000 0.248 65 A C 0.357 177.937 177.584 -0.008 0.000 1.082 65 A CA 0.519 52.552 52.037 -0.006 0.000 0.789 65 A CB 0.478 19.473 19.000 -0.008 0.000 1.025 65 A HN 0.387 nan 8.150 nan 0.000 0.490 66 D N 1.877 122.271 120.400 -0.009 0.000 2.473 66 D HA 0.322 4.961 4.640 -0.001 0.000 0.226 66 D C -0.061 176.231 176.300 -0.012 0.000 1.089 66 D CA -0.159 53.835 54.000 -0.010 0.000 0.883 66 D CB 0.402 41.196 40.800 -0.009 0.000 1.029 66 D HN 0.315 nan 8.370 nan 0.000 0.517 67 L N 3.382 124.598 121.223 -0.011 0.000 2.872 67 L HA 0.268 4.608 4.340 -0.001 0.000 0.245 67 L C 0.809 177.672 176.870 -0.011 0.000 1.211 67 L CA -0.243 54.590 54.840 -0.012 0.000 1.013 67 L CB -0.163 41.889 42.059 -0.010 0.000 1.326 67 L HN 0.137 nan 8.230 nan 0.000 0.525 68 R N 0.497 120.991 120.500 -0.010 0.000 2.502 68 R HA 0.129 4.469 4.340 -0.001 0.000 0.292 68 R C 1.336 177.631 176.300 -0.009 0.000 0.998 68 R CA 0.868 56.964 56.100 -0.008 0.000 1.056 68 R CB 0.157 30.453 30.300 -0.008 0.000 0.939 68 R HN 0.428 nan 8.270 nan 0.000 0.411 69 G N 1.649 110.445 108.800 -0.007 0.000 2.175 69 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.265 69 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.265 69 G C 0.335 175.229 174.900 -0.009 0.000 0.979 69 G CA 0.265 45.361 45.100 -0.007 0.000 0.663 69 G HN 0.876 nan 8.290 nan 0.000 0.533 70 A N -0.332 122.482 122.820 -0.011 0.000 2.425 70 A HA 0.530 4.850 4.320 -0.001 0.000 0.242 70 A C 0.573 178.151 177.584 -0.009 0.000 1.077 70 A CA 0.212 52.240 52.037 -0.014 0.000 0.781 70 A CB 0.328 19.319 19.000 -0.016 0.000 1.020 70 A HN 0.452 nan 8.150 nan 0.000 0.494 71 N N 1.468 120.163 118.700 -0.010 0.000 2.457 71 N HA 0.402 5.142 4.740 -0.001 0.000 0.250 71 N C -0.788 174.722 175.510 0.000 0.000 0.982 71 N CA -0.159 52.889 53.050 -0.003 0.000 0.941 71 N CB 0.895 39.380 38.487 -0.002 0.000 1.120 71 N HN 0.536 nan 8.380 nan 0.000 0.505 72 L N 1.800 123.027 121.223 0.005 0.000 3.141 72 L HA 0.258 4.598 4.340 -0.001 0.000 0.267 72 L C 0.466 177.346 176.870 0.017 0.000 1.281 72 L CA -0.163 54.684 54.840 0.011 0.000 1.037 72 L CB 0.332 42.396 42.059 0.010 0.000 1.407 72 L HN 0.304 nan 8.230 nan 0.000 0.566 73 S N 0.872 116.582 115.700 0.016 0.000 2.544 73 S HA 0.050 4.520 4.470 -0.001 0.000 0.290 73 S C 0.846 175.459 174.600 0.022 0.000 1.276 73 S CA 0.006 58.217 58.200 0.019 0.000 1.075 73 S CB 0.309 63.519 63.200 0.016 0.000 0.849 73 S HN 0.381 nan 8.310 nan 0.000 0.494 74 K N -0.615 119.799 120.400 0.024 0.000 3.274 74 K HA -0.205 4.114 4.320 -0.001 0.000 0.300 74 K C 0.204 176.821 176.600 0.029 0.000 1.230 74 K CA 0.995 57.297 56.287 0.026 0.000 0.884 74 K CB -2.135 30.378 32.500 0.022 0.000 1.242 74 K HN 0.715 nan 8.250 nan 0.000 0.467 75 A N 0.672 123.510 122.820 0.030 0.000 2.313 75 A HA 0.408 4.728 4.320 -0.001 0.000 0.261 75 A C -0.112 177.493 177.584 0.036 0.000 1.090 75 A CA -0.129 51.929 52.037 0.034 0.000 0.807 75 A CB 0.512 19.530 19.000 0.031 0.000 1.055 75 A HN 0.182 nan 8.150 nan 0.000 0.492 76 D N 0.794 121.219 120.400 0.043 0.000 2.349 76 D HA 0.462 5.101 4.640 -0.001 0.000 0.232 76 D C -0.329 175.999 176.300 0.047 0.000 1.071 76 D CA -0.057 53.970 54.000 0.046 0.000 0.832 76 D CB 0.851 41.684 40.800 0.055 0.000 1.086 76 D HN 0.321 nan 8.370 nan 0.000 0.504 77 L N 2.312 123.557 121.223 0.037 0.000 3.168 77 L HA 0.199 4.539 4.340 -0.001 0.000 0.277 77 L C 0.490 177.377 176.870 0.028 0.000 1.245 77 L CA -0.274 54.583 54.840 0.029 0.000 1.035 77 L CB 0.476 42.547 42.059 0.019 0.000 1.399 77 L HN 0.183 nan 8.230 nan 0.000 0.580 78 S N 1.095 116.817 115.700 0.038 0.000 2.593 78 S HA -0.076 4.393 4.470 -0.001 0.000 0.300 78 S C 0.591 175.211 174.600 0.034 0.000 1.267 78 S CA 0.223 58.445 58.200 0.037 0.000 1.065 78 S CB 0.139 63.368 63.200 0.048 0.000 0.807 78 S HN 0.462 nan 8.310 nan 0.000 0.499 79 D N -0.887 119.527 120.400 0.024 0.000 3.077 79 D HA -0.200 4.439 4.640 -0.001 0.000 0.217 79 D C 0.319 176.621 176.300 0.002 0.000 1.162 79 D CA 1.275 55.285 54.000 0.016 0.000 0.943 79 D CB -1.385 39.430 40.800 0.025 0.000 1.122 79 D HN 0.700 nan 8.370 nan 0.000 0.413 80 A N 0.194 123.015 122.820 0.001 0.000 2.332 80 A HA 0.554 4.874 4.320 -0.001 0.000 0.258 80 A C 0.590 178.169 177.584 -0.008 0.000 1.087 80 A CA -0.110 51.920 52.037 -0.011 0.000 0.802 80 A CB 0.604 19.601 19.000 -0.006 0.000 1.042 80 A HN 0.238 nan 8.150 nan 0.000 0.489 81 I N 1.306 121.868 120.570 -0.013 0.000 2.328 81 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 81 I C -0.614 175.498 176.117 -0.008 0.000 1.012 81 I CA 0.077 61.372 61.300 -0.009 0.000 1.195 81 I CB 1.118 39.112 38.000 -0.009 0.000 1.350 81 I HN 0.487 nan 8.210 nan 0.000 0.464 82 L N 4.692 125.912 121.223 -0.006 0.000 3.202 82 L HA 0.281 4.620 4.340 -0.001 0.000 0.278 82 L C -0.301 176.565 176.870 -0.007 0.000 1.268 82 L CA -0.266 54.570 54.840 -0.006 0.000 1.034 82 L CB -0.145 41.911 42.059 -0.005 0.000 1.407 82 L HN 0.437 nan 8.230 nan 0.000 0.581 83 D N 1.102 121.498 120.400 -0.006 0.000 2.493 83 D HA 0.013 4.652 4.640 -0.001 0.000 0.240 83 D C 0.723 177.018 176.300 -0.008 0.000 1.142 83 D CA 0.654 54.649 54.000 -0.007 0.000 0.872 83 D CB 0.293 41.090 40.800 -0.005 0.000 1.173 83 D HN 0.196 nan 8.370 nan 0.000 0.467 84 N N -0.637 118.057 118.700 -0.010 0.000 2.778 84 N HA -0.230 4.509 4.740 -0.001 0.000 0.249 84 N C -0.324 175.181 175.510 -0.008 0.000 1.069 84 N CA 0.870 53.915 53.050 -0.010 0.000 0.831 84 N CB -0.865 37.618 38.487 -0.008 0.000 1.142 84 N HN 0.520 nan 8.380 nan 0.000 0.573 85 A N 0.706 123.521 122.820 -0.008 0.000 2.346 85 A HA 0.583 4.902 4.320 -0.001 0.000 0.252 85 A C 0.650 178.229 177.584 -0.008 0.000 1.089 85 A CA -0.153 51.880 52.037 -0.008 0.000 0.797 85 A CB 0.268 19.264 19.000 -0.007 0.000 1.047 85 A HN 0.443 nan 8.150 nan 0.000 0.494 86 I N -0.990 119.576 120.570 -0.007 0.000 2.382 86 I HA 0.531 4.701 4.170 -0.001 0.000 0.285 86 I C -1.145 174.968 176.117 -0.007 0.000 1.007 86 I CA -0.501 60.795 61.300 -0.007 0.000 1.142 86 I CB 1.172 39.167 38.000 -0.007 0.000 1.289 86 I HN 0.339 nan 8.210 nan 0.000 0.453 87 L N 5.096 126.316 121.223 -0.006 0.000 3.110 87 L HA 0.342 4.682 4.340 -0.001 0.000 0.266 87 L C 0.711 177.579 176.870 -0.004 0.000 1.257 87 L CA 0.058 54.895 54.840 -0.005 0.000 1.038 87 L CB 0.084 42.141 42.059 -0.004 0.000 1.395 87 L HN 0.689 nan 8.230 nan 0.000 0.566 88 E N 1.093 121.291 120.200 -0.003 0.000 2.493 88 E HA 0.203 4.553 4.350 -0.001 0.000 0.255 88 E C 1.321 177.920 176.600 -0.002 0.000 0.999 88 E CA 0.865 57.264 56.400 -0.002 0.000 0.934 88 E CB 0.304 30.003 29.700 -0.001 0.000 0.940 88 E HN 0.431 nan 8.360 nan 0.000 0.473 89 G N 2.739 111.538 108.800 -0.001 0.000 2.168 89 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.263 89 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.263 89 G C 0.338 175.238 174.900 -0.001 0.000 0.977 89 G CA 0.201 45.301 45.100 -0.001 0.000 0.659 89 G HN 0.850 nan 8.290 nan 0.000 0.533 90 A N -0.525 122.294 122.820 -0.001 0.000 2.366 90 A HA 0.682 5.002 4.320 -0.001 0.000 0.249 90 A C 0.413 177.998 177.584 0.002 0.000 1.084 90 A CA 0.211 52.248 52.037 -0.001 0.000 0.794 90 A CB 0.377 19.375 19.000 -0.002 0.000 1.034 90 A HN 0.829 nan 8.150 nan 0.000 0.491 91 I N 1.355 121.927 120.570 0.003 0.000 2.354 91 I HA 0.238 4.407 4.170 -0.001 0.000 0.286 91 I C -0.737 175.386 176.117 0.010 0.000 1.007 91 I CA 0.023 61.327 61.300 0.007 0.000 1.167 91 I CB 1.289 39.293 38.000 0.006 0.000 1.320 91 I HN 0.449 nan 8.210 nan 0.000 0.458 92 L N 4.933 126.164 121.223 0.013 0.000 3.209 92 L HA 0.266 4.605 4.340 -0.001 0.000 0.279 92 L C 0.061 176.947 176.870 0.026 0.000 1.301 92 L CA -0.213 54.637 54.840 0.017 0.000 1.004 92 L CB 0.015 42.083 42.059 0.014 0.000 1.402 92 L HN 0.462 nan 8.230 nan 0.000 0.577 93 D N 1.615 122.032 120.400 0.028 0.000 2.520 93 D HA -0.034 4.605 4.640 -0.001 0.000 0.243 93 D C 0.687 177.013 176.300 0.043 0.000 1.160 93 D CA 0.819 54.842 54.000 0.040 0.000 0.877 93 D CB 0.462 41.280 40.800 0.031 0.000 1.150 93 D HN 0.372 nan 8.370 nan 0.000 0.494 94 E N 0.126 120.365 120.200 0.065 0.000 2.883 94 E HA -0.283 4.066 4.350 -0.001 0.000 0.271 94 E C -0.191 176.436 176.600 0.045 0.000 1.049 94 E CA 0.435 56.874 56.400 0.064 0.000 0.817 94 E CB -1.595 28.130 29.700 0.040 0.000 1.407 94 E HN 0.547 nan 8.360 nan 0.000 0.434 95 A N 0.278 123.121 122.820 0.039 0.000 2.310 95 A HA 0.504 4.824 4.320 -0.001 0.000 0.260 95 A C 0.361 177.965 177.584 0.032 0.000 1.112 95 A CA -0.100 51.956 52.037 0.032 0.000 0.804 95 A CB 0.904 19.920 19.000 0.026 0.000 1.081 95 A HN 0.101 nan 8.150 nan 0.000 0.499 96 V N 0.745 120.677 119.914 0.030 0.000 2.407 96 V HA 0.347 4.467 4.120 -0.001 0.000 0.291 96 V C -0.554 175.556 176.094 0.026 0.000 1.018 96 V CA 0.041 62.358 62.300 0.029 0.000 0.842 96 V CB 1.050 32.892 31.823 0.030 0.000 0.996 96 V HN 0.689 nan 8.190 nan 0.000 0.426 97 L N 3.522 124.758 121.223 0.022 0.000 3.289 97 L HA 0.359 4.699 4.340 -0.001 0.000 0.291 97 L C 0.650 177.530 176.870 0.017 0.000 1.279 97 L CA -0.063 54.788 54.840 0.018 0.000 1.025 97 L CB 0.018 42.084 42.059 0.013 0.000 1.413 97 L HN 0.622 nan 8.230 nan 0.000 0.593 98 N N 1.125 119.836 118.700 0.020 0.000 2.294 98 N HA -0.082 4.657 4.740 -0.001 0.000 0.263 98 N C 0.684 176.205 175.510 0.018 0.000 1.281 98 N CA 0.785 53.846 53.050 0.019 0.000 0.846 98 N CB 0.428 38.928 38.487 0.021 0.000 1.061 98 N HN 0.207 nan 8.380 nan 0.000 0.478 99 Q N -0.981 118.828 119.800 0.016 0.000 2.393 99 Q HA -0.250 4.089 4.340 -0.001 0.000 0.235 99 Q C -0.326 175.682 176.000 0.014 0.000 0.823 99 Q CA 1.330 57.142 55.803 0.016 0.000 1.284 99 Q CB -2.116 26.633 28.738 0.017 0.000 1.669 99 Q HN 0.729 nan 8.270 nan 0.000 0.597 100 A N 0.561 123.388 122.820 0.012 0.000 2.406 100 A HA 0.412 4.731 4.320 -0.001 0.000 0.243 100 A C 0.290 177.878 177.584 0.006 0.000 1.082 100 A CA -0.133 51.909 52.037 0.009 0.000 0.786 100 A CB 0.411 19.416 19.000 0.008 0.000 1.029 100 A HN 0.293 nan 8.150 nan 0.000 0.495 101 N N 0.912 119.614 118.700 0.003 0.000 2.437 101 N HA 0.440 5.180 4.740 -0.001 0.000 0.259 101 N C -1.080 174.428 175.510 -0.002 0.000 0.983 101 N CA -0.054 52.997 53.050 0.002 0.000 0.937 101 N CB 1.330 39.818 38.487 0.002 0.000 1.122 101 N HN 0.490 nan 8.380 nan 0.000 0.499 102 L N 1.842 123.061 121.223 -0.006 0.000 3.291 102 L HA 0.238 4.578 4.340 -0.001 0.000 0.307 102 L C 0.483 177.342 176.870 -0.019 0.000 1.303 102 L CA -0.186 54.647 54.840 -0.011 0.000 0.949 102 L CB 0.435 42.488 42.059 -0.010 0.000 1.375 102 L HN 0.279 nan 8.230 nan 0.000 0.596 103 K N 1.650 122.039 120.400 -0.018 0.000 2.412 103 K HA 0.342 4.662 4.320 -0.001 0.000 0.281 103 K C 1.276 177.857 176.600 -0.031 0.000 1.027 103 K CA 0.876 57.145 56.287 -0.030 0.000 0.989 103 K CB 0.581 33.069 32.500 -0.019 0.000 0.935 103 K HN 0.291 nan 8.250 nan 0.000 0.475 104 A N 1.878 124.672 122.820 -0.044 0.000 2.816 104 A HA -0.237 4.082 4.320 -0.001 0.000 0.270 104 A C 0.370 177.940 177.584 -0.025 0.000 1.413 104 A CA 1.157 53.172 52.037 -0.036 0.000 0.866 104 A CB -2.218 16.765 19.000 -0.028 0.000 1.032 104 A HN 0.941 nan 8.150 nan 0.000 0.642 105 A N -0.200 122.606 122.820 -0.023 0.000 2.386 105 A HA 0.501 4.821 4.320 -0.001 0.000 0.248 105 A C 0.477 178.052 177.584 -0.015 0.000 1.082 105 A CA 0.440 52.467 52.037 -0.016 0.000 0.789 105 A CB 0.093 19.085 19.000 -0.014 0.000 1.025 105 A HN 1.033 nan 8.150 nan 0.000 0.490 106 N N 1.250 119.943 118.700 -0.011 0.000 2.485 106 N HA 0.408 5.147 4.740 -0.001 0.000 0.243 106 N C -0.854 174.653 175.510 -0.006 0.000 0.987 106 N CA -0.264 52.781 53.050 -0.008 0.000 0.940 106 N CB 0.515 38.998 38.487 -0.007 0.000 1.122 106 N HN 0.457 nan 8.380 nan 0.000 0.509 107 L N 2.089 123.309 121.223 -0.005 0.000 3.141 107 L HA 0.316 4.655 4.340 -0.001 0.000 0.267 107 L C 0.677 177.547 176.870 0.000 0.000 1.281 107 L CA -0.249 54.589 54.840 -0.003 0.000 1.037 107 L CB 0.010 42.066 42.059 -0.004 0.000 1.407 107 L HN 0.511 nan 8.230 nan 0.000 0.566 108 E N 1.414 121.615 120.200 0.003 0.000 2.480 108 E HA -0.063 4.286 4.350 -0.001 0.000 0.258 108 E C 0.158 176.760 176.600 0.005 0.000 0.984 108 E CA 0.357 56.761 56.400 0.007 0.000 0.930 108 E CB 0.275 29.982 29.700 0.010 0.000 0.936 108 E HN 0.273 nan 8.360 nan 0.000 0.466 109 Q N -0.343 119.460 119.800 0.004 0.000 2.406 109 Q HA -0.276 4.063 4.340 -0.001 0.000 0.236 109 Q C -0.447 175.554 176.000 0.001 0.000 0.799 109 Q CA 0.600 56.404 55.803 0.001 0.000 1.286 109 Q CB -1.824 26.916 28.738 0.003 0.000 1.615 109 Q HN 0.617 nan 8.270 nan 0.000 0.621 110 A N 0.727 123.547 122.820 0.000 0.000 2.386 110 A HA 0.534 4.853 4.320 -0.001 0.000 0.248 110 A C 0.269 177.854 177.584 0.002 0.000 1.082 110 A CA -0.142 51.895 52.037 0.001 0.000 0.789 110 A CB 0.401 19.402 19.000 0.000 0.000 1.025 110 A HN 0.314 nan 8.150 nan 0.000 0.490 111 I N 1.633 122.206 120.570 0.005 0.000 2.312 111 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 111 I C -0.301 175.823 176.117 0.013 0.000 1.008 111 I CA 0.177 61.482 61.300 0.009 0.000 1.226 111 I CB 1.048 39.055 38.000 0.012 0.000 1.371 111 I HN 0.531 nan 8.210 nan 0.000 0.468 112 L N 5.825 127.054 121.223 0.011 0.000 3.289 112 L HA 0.169 4.509 4.340 -0.001 0.000 0.291 112 L C 0.558 177.438 176.870 0.017 0.000 1.279 112 L CA -0.180 54.668 54.840 0.012 0.000 1.025 112 L CB 0.394 42.454 42.059 0.002 0.000 1.413 112 L HN 0.579 nan 8.230 nan 0.000 0.593 113 S N -0.872 114.849 115.700 0.036 0.000 2.544 113 S HA 0.014 4.484 4.470 -0.001 0.000 0.290 113 S C 0.823 175.503 174.600 0.133 0.000 1.276 113 S CA -0.135 58.105 58.200 0.065 0.000 1.075 113 S CB -0.040 63.227 63.200 0.111 0.000 0.849 113 S HN 0.507 nan 8.310 nan 0.000 0.494 114 H N -0.883 118.188 119.070 0.002 0.000 2.822 114 H HA -0.201 4.355 4.556 -0.001 0.000 0.295 114 H C 0.683 176.013 175.328 0.004 0.000 1.151 114 H CA 0.877 56.927 56.048 0.003 0.000 1.151 114 H CB -1.822 27.942 29.762 0.003 0.000 1.343 114 H HN 0.986 nan 8.280 nan 0.000 0.382 115 A N 1.059 123.913 122.820 0.056 0.000 2.340 115 A HA 0.297 4.617 4.320 -0.001 0.000 0.268 115 A C 0.864 178.463 177.584 0.025 0.000 1.100 115 A CA -0.310 51.752 52.037 0.042 0.000 0.803 115 A CB 0.592 19.607 19.000 0.025 0.000 1.043 115 A HN 0.341 nan 8.150 nan 0.000 0.488 116 N N 1.386 120.103 118.700 0.028 0.000 2.406 116 N HA 0.307 5.046 4.740 -0.001 0.000 0.251 116 N C -0.416 175.102 175.510 0.015 0.000 1.069 116 N CA -0.155 52.907 53.050 0.020 0.000 0.947 116 N CB 0.198 38.700 38.487 0.025 0.000 1.111 116 N HN 0.495 nan 8.380 nan 0.000 0.497 117 I N 2.663 123.238 120.570 0.008 0.000 3.491 117 I HA 0.222 4.392 4.170 -0.001 0.000 0.332 117 I C 0.300 176.421 176.117 0.007 0.000 1.565 117 I CA -0.471 60.833 61.300 0.006 0.000 1.050 117 I CB 0.089 38.090 38.000 0.001 0.000 1.348 117 I HN 0.150 nan 8.210 nan 0.000 0.506 118 R N 2.201 122.706 120.500 0.009 0.000 2.489 118 R HA 0.110 4.450 4.340 -0.001 0.000 0.287 118 R C 0.271 176.578 176.300 0.011 0.000 1.053 118 R CA 0.263 56.368 56.100 0.009 0.000 1.036 118 R CB 0.143 30.449 30.300 0.010 0.000 0.966 118 R HN 0.324 nan 8.270 nan 0.000 0.432 119 E N -1.161 119.046 120.200 0.012 0.000 2.971 119 E HA -0.255 4.094 4.350 -0.001 0.000 0.278 119 E C -0.556 176.053 176.600 0.015 0.000 1.009 119 E CA 0.590 56.998 56.400 0.014 0.000 0.862 119 E CB -1.061 28.648 29.700 0.014 0.000 1.436 119 E HN 0.757 nan 8.360 nan 0.000 0.434 120 A N 1.228 124.056 122.820 0.013 0.000 2.351 120 A HA 0.279 4.599 4.320 -0.001 0.000 0.257 120 A C 0.098 177.690 177.584 0.013 0.000 1.087 120 A CA -0.072 51.971 52.037 0.011 0.000 0.798 120 A CB 0.635 19.639 19.000 0.007 0.000 1.033 120 A HN 0.145 nan 8.150 nan 0.000 0.488 121 D N 1.573 121.980 120.400 0.011 0.000 2.428 121 D HA 0.370 5.010 4.640 -0.001 0.000 0.221 121 D C -0.177 176.119 176.300 -0.007 0.000 1.123 121 D CA 0.068 54.075 54.000 0.011 0.000 0.869 121 D CB 0.243 41.052 40.800 0.016 0.000 1.032 121 D HN 0.336 nan 8.370 nan 0.000 0.506 122 L N 2.723 123.936 121.223 -0.016 0.000 2.965 122 L HA 0.145 4.485 4.340 -0.001 0.000 0.254 122 L C 0.652 177.473 176.870 -0.083 0.000 1.220 122 L CA -0.346 54.472 54.840 -0.036 0.000 1.023 122 L CB 0.093 42.138 42.059 -0.024 0.000 1.355 122 L HN 0.297 nan 8.230 nan 0.000 0.545 123 S N -0.491 115.136 115.700 -0.122 0.000 2.549 123 S HA 0.089 4.558 4.470 -0.001 0.000 0.286 123 S C 0.730 175.179 174.600 -0.251 0.000 1.314 123 S CA -0.269 57.741 58.200 -0.317 0.000 1.062 123 S CB 0.785 63.684 63.200 -0.501 0.000 0.865 123 S HN 0.514 nan 8.310 nan 0.000 0.498 124 E N -1.075 118.963 120.200 -0.270 0.000 3.370 124 E HA -0.249 4.100 4.350 -0.001 0.000 0.291 124 E C 0.372 176.920 176.600 -0.086 0.000 0.916 124 E CA 0.735 57.045 56.400 -0.151 0.000 0.981 124 E CB -2.124 27.503 29.700 -0.122 0.000 1.498 124 E HN 0.993 nan 8.360 nan 0.000 0.452 125 A N 1.114 123.886 122.820 -0.079 0.000 2.351 125 A HA 0.407 4.727 4.320 -0.001 0.000 0.257 125 A C 0.203 177.769 177.584 -0.031 0.000 1.087 125 A CA -0.117 51.892 52.037 -0.046 0.000 0.798 125 A CB 0.525 19.502 19.000 -0.039 0.000 1.033 125 A HN 0.164 nan 8.150 nan 0.000 0.488 126 N N 1.003 119.692 118.700 -0.019 0.000 2.485 126 N HA 0.409 5.149 4.740 -0.001 0.000 0.243 126 N C -0.733 174.777 175.510 -0.001 0.000 0.987 126 N CA -0.198 52.848 53.050 -0.007 0.000 0.940 126 N CB 0.350 38.834 38.487 -0.004 0.000 1.122 126 N HN 0.474 nan 8.380 nan 0.000 0.509 127 L N 2.000 123.226 121.223 0.005 0.000 3.110 127 L HA 0.304 4.643 4.340 -0.001 0.000 0.266 127 L C 0.456 177.335 176.870 0.015 0.000 1.257 127 L CA -0.327 54.516 54.840 0.005 0.000 1.038 127 L CB -0.044 42.015 42.059 -0.001 0.000 1.395 127 L HN 0.533 nan 8.230 nan 0.000 0.566 128 E N 1.622 121.840 120.200 0.031 0.000 2.558 128 E HA 0.134 4.484 4.350 -0.001 0.000 0.255 128 E C 1.257 177.870 176.600 0.021 0.000 0.968 128 E CA 0.833 57.265 56.400 0.053 0.000 0.939 128 E CB 0.496 30.245 29.700 0.083 0.000 0.921 128 E HN 0.360 nan 8.360 nan 0.000 0.477 129 A N 2.444 125.259 122.820 -0.008 0.000 2.816 129 A HA -0.238 4.082 4.320 -0.001 0.000 0.270 129 A C 0.623 178.197 177.584 -0.017 0.000 1.413 129 A CA 0.909 52.930 52.037 -0.027 0.000 0.866 129 A CB -2.307 16.684 19.000 -0.016 0.000 1.032 129 A HN 0.999 nan 8.150 nan 0.000 0.642 130 A N -0.099 122.714 122.820 -0.012 0.000 2.407 130 A HA 0.475 4.794 4.320 -0.001 0.000 0.248 130 A C 0.281 177.856 177.584 -0.014 0.000 1.082 130 A CA 0.590 52.622 52.037 -0.009 0.000 0.785 130 A CB 0.161 19.157 19.000 -0.007 0.000 1.020 130 A HN 0.743 nan 8.150 nan 0.000 0.489 131 D N 1.990 122.384 120.400 -0.010 0.000 2.411 131 D HA 0.356 4.995 4.640 -0.001 0.000 0.225 131 D C -0.094 176.198 176.300 -0.012 0.000 1.156 131 D CA 0.055 54.049 54.000 -0.010 0.000 0.874 131 D CB 0.242 41.041 40.800 -0.000 0.000 1.034 131 D HN 0.356 nan 8.370 nan 0.000 0.502 132 L N 2.393 123.602 121.223 -0.023 0.000 2.928 132 L HA 0.202 4.541 4.340 -0.001 0.000 0.246 132 L C 0.540 177.373 176.870 -0.062 0.000 1.239 132 L CA -0.293 54.526 54.840 -0.035 0.000 1.035 132 L CB 0.213 42.253 42.059 -0.032 0.000 1.360 132 L HN 0.166 nan 8.230 nan 0.000 0.529 133 S N 0.906 116.573 115.700 -0.055 0.000 2.546 133 S HA 0.190 4.659 4.470 -0.001 0.000 0.290 133 S C 1.376 175.847 174.600 -0.215 0.000 1.262 133 S CA 0.705 58.856 58.200 -0.082 0.000 1.083 133 S CB 0.529 63.714 63.200 -0.024 0.000 0.859 133 S HN 0.706 nan 8.310 nan 0.000 0.495 134 G N 2.107 110.743 108.800 -0.274 0.000 2.166 134 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.260 134 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.260 134 G C 0.253 174.890 174.900 -0.438 0.000 0.986 134 G CA 0.114 44.898 45.100 -0.526 0.000 0.683 134 G HN 1.169 nan 8.290 nan 0.000 0.527 135 A N -0.520 122.165 122.820 -0.225 0.000 2.332 135 A HA 0.567 4.886 4.320 -0.001 0.000 0.258 135 A C 0.209 177.745 177.584 -0.080 0.000 1.087 135 A CA 0.419 52.384 52.037 -0.120 0.000 0.802 135 A CB 0.587 19.548 19.000 -0.066 0.000 1.042 135 A HN 0.389 nan 8.150 nan 0.000 0.489 136 D N 0.978 121.353 120.400 -0.041 0.000 2.441 136 D HA 0.441 5.080 4.640 -0.001 0.000 0.231 136 D C -0.420 175.872 176.300 -0.013 0.000 1.073 136 D CA -0.072 53.914 54.000 -0.024 0.000 0.850 136 D CB 0.593 41.387 40.800 -0.008 0.000 1.062 136 D HN 0.306 nan 8.370 nan 0.000 0.524 137 L N 2.708 123.923 121.223 -0.014 0.000 3.017 137 L HA 0.426 4.766 4.340 -0.001 0.000 0.255 137 L C 0.803 177.673 176.870 -0.001 0.000 1.247 137 L CA -0.559 54.277 54.840 -0.006 0.000 1.038 137 L CB 0.315 42.369 42.059 -0.008 0.000 1.380 137 L HN 0.392 nan 8.230 nan 0.000 0.548 138 A N 1.117 123.936 122.820 -0.000 0.000 2.567 138 A HA 0.149 4.468 4.320 -0.001 0.000 0.240 138 A C 1.552 179.140 177.584 0.007 0.000 1.053 138 A CA 0.355 52.394 52.037 0.003 0.000 0.755 138 A CB -0.479 18.523 19.000 0.003 0.000 0.978 138 A HN 0.735 nan 8.150 nan 0.000 0.507 139 I N -1.772 118.803 120.570 0.009 0.000 6.151 139 I HA -0.283 3.887 4.170 -0.001 0.000 0.126 139 I C 0.526 176.653 176.117 0.017 0.000 1.812 139 I CA 0.447 61.755 61.300 0.012 0.000 2.108 139 I CB -2.224 35.783 38.000 0.011 0.000 3.427 139 I HN 1.027 nan 8.210 nan 0.000 0.191 140 A N 1.258 124.087 122.820 0.016 0.000 2.351 140 A HA 0.429 4.749 4.320 -0.001 0.000 0.257 140 A C 0.282 177.884 177.584 0.031 0.000 1.087 140 A CA 0.320 52.368 52.037 0.019 0.000 0.798 140 A CB 0.476 19.483 19.000 0.011 0.000 1.033 140 A HN 0.491 nan 8.150 nan 0.000 0.488 141 D N 1.540 121.964 120.400 0.041 0.000 2.347 141 D HA 0.397 5.037 4.640 -0.001 0.000 0.235 141 D C -0.097 176.230 176.300 0.045 0.000 1.149 141 D CA 0.071 54.117 54.000 0.076 0.000 0.850 141 D CB 0.584 41.451 40.800 0.112 0.000 1.061 141 D HN 0.358 nan 8.370 nan 0.000 0.487 142 L N 4.302 125.556 121.223 0.051 0.000 3.014 142 L HA 0.098 4.437 4.340 -0.001 0.000 0.263 142 L C 0.808 177.683 176.870 0.009 0.000 1.207 142 L CA -0.585 54.259 54.840 0.007 0.000 1.017 142 L CB -0.025 42.041 42.059 0.012 0.000 1.360 142 L HN 0.506 nan 8.230 nan 0.000 0.560 143 H N 0.325 119.397 119.070 0.003 0.000 2.928 143 H HA 0.008 4.564 4.556 -0.001 0.000 0.338 143 H C -0.148 175.182 175.328 0.003 0.000 1.047 143 H CA 0.207 56.257 56.048 0.003 0.000 1.435 143 H CB 0.913 30.676 29.762 0.002 0.000 1.428 143 H HN 0.226 nan 8.280 nan 0.000 0.590 144 Q N -0.552 119.262 119.800 0.023 0.000 2.406 144 Q HA -0.198 4.142 4.340 -0.001 0.000 0.236 144 Q C 0.063 176.026 176.000 -0.062 0.000 0.799 144 Q CA 1.149 56.938 55.803 -0.024 0.000 1.286 144 Q CB -1.824 26.895 28.738 -0.033 0.000 1.615 144 Q HN 0.903 nan 8.270 nan 0.000 0.621 145 A N 1.313 124.097 122.820 -0.059 0.000 2.371 145 A HA 0.447 4.766 4.320 -0.001 0.000 0.257 145 A C 0.405 177.982 177.584 -0.011 0.000 1.089 145 A CA -0.023 51.988 52.037 -0.044 0.000 0.794 145 A CB 0.394 19.371 19.000 -0.039 0.000 1.029 145 A HN 0.215 nan 8.150 nan 0.000 0.488 146 N N 1.876 120.574 118.700 -0.004 0.000 2.462 146 N HA 0.269 5.008 4.740 -0.001 0.000 0.242 146 N C -0.275 175.256 175.510 0.035 0.000 1.010 146 N CA -0.283 52.780 53.050 0.021 0.000 0.939 146 N CB 0.370 38.869 38.487 0.020 0.000 1.127 146 N HN 0.440 nan 8.380 nan 0.000 0.509 147 L N 2.693 123.944 121.223 0.046 0.000 2.965 147 L HA 0.126 4.465 4.340 -0.001 0.000 0.254 147 L C 0.289 177.191 176.870 0.054 0.000 1.220 147 L CA -0.437 54.425 54.840 0.036 0.000 1.023 147 L CB -1.434 40.634 42.059 0.015 0.000 1.355 147 L HN 0.652 nan 8.230 nan 0.000 0.545 148 H N 2.334 121.400 119.070 -0.007 0.000 3.157 148 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 148 H C 0.801 176.126 175.328 -0.005 0.000 0.961 148 H CA 0.996 57.041 56.048 -0.005 0.000 1.428 148 H CB 0.519 30.278 29.762 -0.005 0.000 1.459 148 H HN 0.155 nan 8.280 nan 0.000 0.566 149 Q N 0.551 120.074 119.800 -0.461 0.000 2.406 149 Q HA -0.233 4.107 4.340 -0.001 0.000 0.236 149 Q C 0.095 176.003 176.000 -0.154 0.000 0.799 149 Q CA 1.148 56.738 55.803 -0.354 0.000 1.286 149 Q CB -1.996 26.480 28.738 -0.438 0.000 1.615 149 Q HN 0.816 nan 8.270 nan 0.000 0.621 150 A N 0.213 122.976 122.820 -0.094 0.000 2.425 150 A HA 0.582 4.902 4.320 -0.001 0.000 0.242 150 A C 0.573 178.127 177.584 -0.049 0.000 1.077 150 A CA 0.551 52.557 52.037 -0.052 0.000 0.781 150 A CB 0.489 19.472 19.000 -0.028 0.000 1.020 150 A HN 0.505 nan 8.150 nan 0.000 0.494 151 A N 1.876 124.673 122.820 -0.038 0.000 2.366 151 A HA 0.552 4.872 4.320 -0.001 0.000 0.322 151 A C 0.255 177.819 177.584 -0.033 0.000 1.397 151 A CA -0.392 51.625 52.037 -0.034 0.000 0.984 151 A CB -0.362 18.622 19.000 -0.027 0.000 1.149 151 A HN 0.808 nan 8.150 nan 0.000 0.540 152 L N 1.443 122.647 121.223 -0.033 0.000 2.769 152 L HA 0.168 4.507 4.340 -0.001 0.000 0.240 152 L C -0.040 176.808 176.870 -0.036 0.000 1.163 152 L CA -0.154 54.666 54.840 -0.034 0.000 0.962 152 L CB 0.031 42.075 42.059 -0.026 0.000 1.258 152 L HN 0.576 nan 8.230 nan 0.000 0.513 153 E N 1.160 121.339 120.200 -0.034 0.000 2.417 153 E HA 0.064 4.414 4.350 -0.001 0.000 0.261 153 E C 0.381 176.954 176.600 -0.045 0.000 1.000 153 E CA 0.172 56.553 56.400 -0.031 0.000 0.919 153 E CB 0.170 29.857 29.700 -0.021 0.000 0.955 153 E HN 0.088 nan 8.360 nan 0.000 0.455 154 R N 0.143 120.619 120.500 -0.041 0.000 3.994 154 R HA -0.242 4.098 4.340 -0.001 0.000 0.403 154 R C -0.115 176.139 176.300 -0.077 0.000 1.126 154 R CA 0.732 56.800 56.100 -0.052 0.000 1.143 154 R CB -2.084 28.183 30.300 -0.056 0.000 1.695 154 R HN 0.506 nan 8.270 nan 0.000 0.555 155 A N 1.629 124.408 122.820 -0.070 0.000 2.388 155 A HA 0.371 4.691 4.320 -0.001 0.000 0.257 155 A C 0.228 177.784 177.584 -0.046 0.000 1.095 155 A CA -0.154 51.841 52.037 -0.069 0.000 0.791 155 A CB 0.458 19.424 19.000 -0.057 0.000 1.029 155 A HN 0.255 nan 8.150 nan 0.000 0.489 156 N N 1.495 120.170 118.700 -0.041 0.000 2.426 156 N HA 0.404 5.144 4.740 -0.001 0.000 0.257 156 N C -0.418 175.082 175.510 -0.017 0.000 1.002 156 N CA -0.210 52.825 53.050 -0.024 0.000 0.942 156 N CB 0.494 38.969 38.487 -0.020 0.000 1.112 156 N HN 0.498 nan 8.380 nan 0.000 0.499 157 L N 2.045 123.261 121.223 -0.011 0.000 3.014 157 L HA 0.257 4.597 4.340 -0.001 0.000 0.263 157 L C 0.102 176.972 176.870 -0.001 0.000 1.207 157 L CA -0.195 54.642 54.840 -0.005 0.000 1.017 157 L CB 0.196 42.253 42.059 -0.004 0.000 1.360 157 L HN 0.452 nan 8.230 nan 0.000 0.560 158 T N 0.725 115.278 114.554 -0.001 0.000 2.831 158 T HA 0.225 4.575 4.350 -0.001 0.000 0.291 158 T C 1.310 176.012 174.700 0.004 0.000 0.981 158 T CA 1.062 63.162 62.100 0.001 0.000 1.174 158 T CB 0.771 69.639 68.868 0.000 0.000 0.929 158 T HN 0.617 nan 8.240 nan 0.000 0.532 159 G N 2.241 111.044 108.800 0.005 0.000 2.184 159 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.264 159 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.264 159 G C 0.338 175.244 174.900 0.010 0.000 0.975 159 G CA -0.016 45.088 45.100 0.007 0.000 0.642 159 G HN 1.196 nan 8.290 nan 0.000 0.536 160 A N -0.205 122.622 122.820 0.011 0.000 2.386 160 A HA 0.574 4.894 4.320 -0.001 0.000 0.248 160 A C 0.514 178.112 177.584 0.024 0.000 1.082 160 A CA 0.409 52.456 52.037 0.018 0.000 0.789 160 A CB 0.357 19.365 19.000 0.014 0.000 1.025 160 A HN 0.701 nan 8.150 nan 0.000 0.490 161 N N 1.497 120.219 118.700 0.038 0.000 2.437 161 N HA 0.288 5.028 4.740 -0.001 0.000 0.243 161 N C -0.235 175.314 175.510 0.064 0.000 1.041 161 N CA -0.106 52.974 53.050 0.050 0.000 0.940 161 N CB 0.292 38.821 38.487 0.071 0.000 1.133 161 N HN 0.539 nan 8.380 nan 0.000 0.506 162 L N 1.708 122.959 121.223 0.048 0.000 2.769 162 L HA 0.257 4.597 4.340 -0.001 0.000 0.240 162 L C 0.731 177.634 176.870 0.054 0.000 1.163 162 L CA -0.178 54.689 54.840 0.045 0.000 0.962 162 L CB -0.094 41.982 42.059 0.027 0.000 1.258 162 L HN 0.540 nan 8.230 nan 0.000 0.513 163 E N 1.484 121.725 120.200 0.068 0.000 2.480 163 E HA -0.137 4.212 4.350 -0.001 0.000 0.258 163 E C -0.061 176.588 176.600 0.081 0.000 0.984 163 E CA 0.244 56.680 56.400 0.060 0.000 0.930 163 E CB 0.265 29.989 29.700 0.040 0.000 0.936 163 E HN 0.198 nan 8.360 nan 0.000 0.466 164 D N 1.000 121.431 120.400 0.053 0.000 3.077 164 D HA -0.229 4.411 4.640 -0.001 0.000 0.217 164 D C -0.426 175.898 176.300 0.040 0.000 1.162 164 D CA 1.090 55.118 54.000 0.047 0.000 0.943 164 D CB -1.453 39.383 40.800 0.061 0.000 1.122 164 D HN 0.506 nan 8.370 nan 0.000 0.413 165 A N 0.504 123.347 122.820 0.039 0.000 2.425 165 A HA 0.334 4.653 4.320 -0.001 0.000 0.249 165 A C 0.614 178.214 177.584 0.027 0.000 1.084 165 A CA -0.109 51.944 52.037 0.027 0.000 0.781 165 A CB 0.518 19.534 19.000 0.026 0.000 1.019 165 A HN 0.123 nan 8.150 nan 0.000 0.490 166 N N 1.814 120.531 118.700 0.028 0.000 2.406 166 N HA 0.277 5.016 4.740 -0.001 0.000 0.251 166 N C -0.053 175.491 175.510 0.056 0.000 1.069 166 N CA -0.090 52.985 53.050 0.042 0.000 0.947 166 N CB 0.343 38.858 38.487 0.045 0.000 1.111 166 N HN 0.553 nan 8.380 nan 0.000 0.497 167 L N 1.670 122.923 121.223 0.051 0.000 2.808 167 L HA 0.279 4.618 4.340 -0.001 0.000 0.246 167 L C 0.786 177.685 176.870 0.047 0.000 1.153 167 L CA -0.195 54.668 54.840 0.039 0.000 0.956 167 L CB -0.078 41.996 42.059 0.024 0.000 1.270 167 L HN 0.540 nan 8.230 nan 0.000 0.528 168 E N 0.856 121.113 120.200 0.096 0.000 2.414 168 E HA 0.165 4.515 4.350 -0.001 0.000 0.263 168 E C 1.238 177.862 176.600 0.041 0.000 1.000 168 E CA 0.948 57.418 56.400 0.116 0.000 0.914 168 E CB 0.477 30.306 29.700 0.215 0.000 0.948 168 E HN 0.315 nan 8.360 nan 0.000 0.444 169 G N 3.051 111.844 108.800 -0.010 0.000 2.205 169 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.261 169 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.261 169 G C 0.399 175.253 174.900 -0.077 0.000 0.980 169 G CA 0.652 45.701 45.100 -0.085 0.000 0.632 169 G HN 0.826 nan 8.290 nan 0.000 0.533 170 T N -2.071 112.455 114.554 -0.046 0.000 2.897 170 T HA 0.646 4.996 4.350 -0.001 0.000 0.278 170 T C 1.512 176.199 174.700 -0.022 0.000 0.981 170 T CA -0.018 62.060 62.100 -0.037 0.000 0.973 170 T CB 1.533 70.387 68.868 -0.024 0.000 1.092 170 T HN 0.641 nan 8.240 nan 0.000 0.543 171 I N 0.294 120.852 120.570 -0.021 0.000 2.700 171 I HA 0.039 4.208 4.170 -0.001 0.000 0.261 171 I C 1.674 177.786 176.117 -0.009 0.000 1.219 171 I CA 1.128 62.419 61.300 -0.015 0.000 1.463 171 I CB -0.561 37.430 38.000 -0.016 0.000 1.092 171 I HN 0.642 nan 8.210 nan 0.000 0.452 172 L N -0.427 120.792 121.223 -0.007 0.000 2.529 172 L HA 0.118 4.458 4.340 -0.001 0.000 0.223 172 L C 1.061 177.932 176.870 0.003 0.000 1.113 172 L CA -0.088 54.751 54.840 -0.001 0.000 0.861 172 L CB -0.568 41.491 42.059 0.000 0.000 1.012 172 L HN 0.182 nan 8.230 nan 0.000 0.461 173 E N 1.097 121.299 120.200 0.003 0.000 2.529 173 E HA 0.065 4.414 4.350 -0.001 0.000 0.259 173 E C 1.183 177.787 176.600 0.008 0.000 0.966 173 E CA 0.868 57.274 56.400 0.009 0.000 0.937 173 E CB 0.329 30.035 29.700 0.011 0.000 0.923 173 E HN 0.327 nan 8.360 nan 0.000 0.468 174 G N 2.716 111.522 108.800 0.010 0.000 2.205 174 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.261 174 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.261 174 G C 0.477 175.380 174.900 0.006 0.000 0.980 174 G CA 0.063 45.167 45.100 0.008 0.000 0.632 174 G HN 0.885 nan 8.290 nan 0.000 0.533 175 G N 0.000 108.803 108.800 0.005 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 175 G CA 0.000 45.102 45.100 0.004 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925