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 1cbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVTGGARS GKSRHAEALI GDAPQVLYIA TSQILDDEMA ARIQHHKDGR DATA SEQUENCE PAHWRTAECW RHLDTLITAD LAPDDAILLE CITTMVTNLL FALGGENDPE DATA SEQUENCE QWDYAAMERA IDDEIQILIA ACQRCPAKVV LVTNEVGMGI VPENRLARHF DATA SEQUENCE RDIAGRVNQR LAAAADEVWL VVSGIGVKIK 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 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 I N 2.339 122.960 120.570 0.084 0.000 2.569 2 I HA 0.541 4.711 4.170 0.000 0.000 0.296 2 I C -1.338 174.864 176.117 0.142 0.000 1.028 2 I CA -0.983 60.401 61.300 0.139 0.000 1.082 2 I CB 2.169 40.267 38.000 0.164 0.000 1.264 2 I HN 0.640 nan 8.210 nan 0.000 0.429 3 L N 7.177 128.509 121.223 0.182 0.000 2.329 3 L HA 0.674 5.014 4.340 0.000 0.000 0.279 3 L C -1.044 175.968 176.870 0.237 0.000 1.014 3 L CA -0.401 54.536 54.840 0.162 0.000 0.814 3 L CB 1.875 43.999 42.059 0.108 0.000 1.257 3 L HN 0.298 nan 8.230 nan 0.000 0.424 4 V N 3.870 123.896 119.914 0.187 0.000 2.531 4 V HA 0.738 4.858 4.120 0.000 0.000 0.301 4 V C -0.136 176.040 176.094 0.137 0.000 1.034 4 V CA -0.368 62.053 62.300 0.201 0.000 0.865 4 V CB 1.579 33.511 31.823 0.181 0.000 0.995 4 V HN 0.897 nan 8.190 nan 0.000 0.424 5 T N 2.321 116.951 114.554 0.126 0.000 2.841 5 T HA 0.939 5.289 4.350 0.000 0.000 0.296 5 T C -0.238 174.501 174.700 0.065 0.000 1.166 5 T CA 0.367 62.518 62.100 0.085 0.000 1.007 5 T CB 1.993 70.903 68.868 0.070 0.000 1.253 5 T HN 1.458 nan 8.240 nan 0.000 0.511 6 G N -0.153 108.677 108.800 0.051 0.000 2.345 6 G HA2 0.478 4.438 3.960 0.000 0.000 0.285 6 G HA3 0.478 4.438 3.960 0.000 0.000 0.285 6 G C -0.026 174.897 174.900 0.039 0.000 1.297 6 G CA 0.061 45.183 45.100 0.037 0.000 0.875 6 G HN 1.017 nan 8.290 nan 0.000 0.506 7 G N -0.620 108.200 108.800 0.033 0.000 2.494 7 G HA2 0.686 4.646 3.960 0.000 0.000 0.270 7 G HA3 0.686 4.646 3.960 0.000 0.000 0.270 7 G C 0.549 175.474 174.900 0.042 0.000 1.423 7 G CA 0.705 45.827 45.100 0.037 0.000 1.055 7 G HN 1.811 nan 8.290 nan 0.000 0.536 8 A N -1.036 121.809 122.820 0.041 0.000 2.362 8 A HA 0.588 4.908 4.320 0.000 0.000 0.276 8 A C 0.700 178.304 177.584 0.033 0.000 1.153 8 A CA -0.231 51.830 52.037 0.041 0.000 0.813 8 A CB 0.042 19.066 19.000 0.040 0.000 1.081 8 A HN 0.770 nan 8.150 nan 0.000 0.507 9 R N 0.926 121.446 120.500 0.033 0.000 3.267 9 R HA -0.158 4.182 4.340 0.000 0.000 0.254 9 R C 0.950 177.264 176.300 0.024 0.000 0.993 9 R CA 1.171 57.287 56.100 0.026 0.000 0.670 9 R CB -2.592 27.720 30.300 0.021 0.000 1.125 9 R HN 1.061 nan 8.270 nan 0.000 0.434 10 S N -2.245 113.471 115.700 0.028 0.000 2.524 10 S HA 0.357 4.827 4.470 0.000 0.000 0.215 10 S C 1.338 175.951 174.600 0.022 0.000 0.986 10 S CA 0.255 58.469 58.200 0.023 0.000 0.911 10 S CB 1.275 64.490 63.200 0.025 0.000 0.805 10 S HN 1.201 nan 8.310 nan 0.000 0.501 11 G N 2.605 111.422 108.800 0.027 0.000 2.142 11 G HA2 -0.273 3.687 3.960 0.000 0.000 0.225 11 G HA3 -0.273 3.687 3.960 0.000 0.000 0.225 11 G C 0.551 175.479 174.900 0.046 0.000 1.015 11 G CA 0.260 45.378 45.100 0.030 0.000 0.716 11 G HN 0.618 nan 8.290 nan 0.000 0.508 12 K N 0.213 120.643 120.400 0.051 0.000 2.148 12 K HA 0.045 4.365 4.320 0.000 0.000 0.204 12 K C 2.410 179.067 176.600 0.096 0.000 1.050 12 K CA 1.648 57.978 56.287 0.072 0.000 0.942 12 K CB -0.260 32.283 32.500 0.072 0.000 0.724 12 K HN 0.334 nan 8.250 nan 0.000 0.446 13 S N 1.995 117.744 115.700 0.082 0.000 2.414 13 S HA -0.116 4.354 4.470 0.000 0.000 0.227 13 S C 2.040 176.672 174.600 0.053 0.000 1.022 13 S CA 1.077 59.330 58.200 0.088 0.000 0.958 13 S CB -0.238 63.016 63.200 0.090 0.000 0.797 13 S HN 0.438 nan 8.310 nan 0.000 0.493 14 R N 1.558 122.077 120.500 0.032 0.000 2.081 14 R HA -0.174 4.166 4.340 0.000 0.000 0.235 14 R C 2.241 178.543 176.300 0.003 0.000 1.131 14 R CA 1.956 58.055 56.100 -0.002 0.000 0.960 14 R CB -0.789 29.504 30.300 -0.013 0.000 0.856 14 R HN 0.517 nan 8.270 nan 0.000 0.436 15 H N 0.138 119.167 119.070 -0.068 0.000 2.353 15 H HA 0.065 4.621 4.556 0.000 0.000 0.300 15 H C 1.952 177.188 175.328 -0.152 0.000 1.090 15 H CA 2.058 58.027 56.048 -0.131 0.000 1.327 15 H CB -0.169 29.506 29.762 -0.144 0.000 1.383 15 H HN 0.425 nan 8.280 nan 0.000 0.508 16 A N 0.761 123.580 122.820 -0.003 0.000 1.940 16 A HA -0.202 4.118 4.320 0.000 0.000 0.219 16 A C 2.212 179.780 177.584 -0.027 0.000 1.176 16 A CA 1.915 53.939 52.037 -0.021 0.000 0.631 16 A CB -0.398 18.652 19.000 0.084 0.000 0.814 16 A HN 0.688 nan 8.150 nan 0.000 0.446 17 E N -0.530 119.673 120.200 0.006 0.000 2.107 17 E HA -0.010 4.340 4.350 0.000 0.000 0.191 17 E C 2.007 178.596 176.600 -0.019 0.000 0.982 17 E CA 0.770 57.205 56.400 0.058 0.000 0.809 17 E CB -0.205 29.488 29.700 -0.011 0.000 0.756 17 E HN 0.593 nan 8.360 nan 0.000 0.459 18 A N 0.560 123.303 122.820 -0.128 0.000 2.235 18 A HA -0.018 4.302 4.320 0.000 0.000 0.208 18 A C 1.808 179.248 177.584 -0.240 0.000 1.172 18 A CA 0.425 52.362 52.037 -0.166 0.000 0.786 18 A CB -0.032 18.847 19.000 -0.201 0.000 0.804 18 A HN 0.075 nan 8.150 nan 0.000 0.479 19 L N -1.298 119.761 121.223 -0.272 0.000 2.354 19 L HA 0.283 4.623 4.340 0.000 0.000 0.212 19 L C 1.938 178.735 176.870 -0.122 0.000 1.091 19 L CA 1.068 55.734 54.840 -0.289 0.000 0.828 19 L CB -0.211 41.602 42.059 -0.410 0.000 0.973 19 L HN 0.377 nan 8.230 nan 0.000 0.461 20 I N -1.429 119.110 120.570 -0.052 0.000 2.716 20 I HA 0.063 4.233 4.170 0.000 0.000 0.259 20 I C 1.856 177.980 176.117 0.012 0.000 1.172 20 I CA 0.825 62.120 61.300 -0.008 0.000 1.478 20 I CB -0.398 37.617 38.000 0.025 0.000 1.104 20 I HN 0.387 nan 8.210 nan 0.000 0.439 21 G N 1.786 110.597 108.800 0.018 0.000 2.620 21 G HA2 -0.401 3.559 3.960 0.000 0.000 0.315 21 G HA3 -0.401 3.559 3.960 0.000 0.000 0.315 21 G C 0.173 175.114 174.900 0.068 0.000 1.179 21 G CA 0.652 45.767 45.100 0.024 0.000 0.971 21 G HN 0.445 nan 8.290 nan 0.000 0.544 22 D N 1.915 122.345 120.400 0.050 0.000 2.722 22 D HA 0.586 5.226 4.640 0.000 0.000 0.239 22 D C 0.741 177.073 176.300 0.053 0.000 1.249 22 D CA 0.502 54.540 54.000 0.064 0.000 0.830 22 D CB -0.041 40.789 40.800 0.049 0.000 1.025 22 D HN 0.897 nan 8.370 nan 0.000 0.486 23 A N 2.052 124.896 122.820 0.040 0.000 2.491 23 A HA 0.325 4.646 4.320 0.000 0.000 0.261 23 A C -0.944 176.645 177.584 0.008 0.000 1.101 23 A CA -0.924 51.114 52.037 0.002 0.000 0.772 23 A CB 0.597 19.571 19.000 -0.043 0.000 1.043 23 A HN 0.029 nan 8.150 nan 0.000 0.501 24 P HA -0.186 nan 4.420 nan 0.000 0.216 24 P C 0.384 177.704 177.300 0.032 0.000 1.167 24 P CA 1.403 64.524 63.100 0.035 0.000 0.914 24 P CB 0.171 31.884 31.700 0.022 0.000 0.793 25 Q N -0.763 119.027 119.800 -0.016 0.000 2.322 25 Q HA 0.510 4.851 4.340 0.000 0.000 0.265 25 Q C -1.396 174.496 176.000 -0.179 0.000 0.985 25 Q CA -0.591 55.195 55.803 -0.029 0.000 0.849 25 Q CB 1.658 30.399 28.738 0.005 0.000 1.274 25 Q HN -0.184 nan 8.270 nan 0.000 0.449 26 V N 3.746 123.441 119.914 -0.364 0.000 2.656 26 V HA 0.533 4.653 4.120 0.000 0.000 0.307 26 V C -1.345 174.443 176.094 -0.510 0.000 1.051 26 V CA -0.958 60.949 62.300 -0.655 0.000 0.893 26 V CB 1.853 32.853 31.823 -1.372 0.000 0.999 26 V HN 0.644 nan 8.190 nan 0.000 0.426 27 L N 4.960 125.975 121.223 -0.347 0.000 2.319 27 L HA 0.578 4.918 4.340 0.000 0.000 0.281 27 L C -1.228 175.594 176.870 -0.080 0.000 1.005 27 L CA -0.446 54.299 54.840 -0.158 0.000 0.828 27 L CB 1.165 43.172 42.059 -0.087 0.000 1.227 27 L HN 0.662 nan 8.230 nan 0.000 0.415 28 Y N 6.048 126.295 120.300 -0.088 0.000 2.341 28 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 28 Y C -0.434 175.489 175.900 0.038 0.000 0.997 28 Y CA -0.736 57.376 58.100 0.019 0.000 1.149 28 Y CB 0.808 39.363 38.460 0.157 0.000 1.171 28 Y HN 0.545 nan 8.280 nan 0.000 0.494 29 I N 7.043 127.365 120.570 -0.413 0.000 2.330 29 I HA 0.409 4.579 4.170 0.000 0.000 0.286 29 I C -0.107 175.709 176.117 -0.502 0.000 1.025 29 I CA -0.761 60.358 61.300 -0.302 0.000 1.197 29 I CB 0.709 38.610 38.000 -0.164 0.000 1.358 29 I HN 0.730 nan 8.210 nan 0.000 0.467 30 A N 3.949 126.575 122.820 -0.324 0.000 2.328 30 A HA 0.421 4.741 4.320 0.000 0.000 0.284 30 A C 1.094 178.693 177.584 0.024 0.000 1.160 30 A CA -0.404 51.539 52.037 -0.155 0.000 0.818 30 A CB 0.241 19.334 19.000 0.155 0.000 1.087 30 A HN 0.806 nan 8.150 nan 0.000 0.504 31 T N -0.748 113.830 114.554 0.041 0.000 3.169 31 T HA 0.323 4.673 4.350 0.000 0.000 0.250 31 T C 0.527 175.271 174.700 0.073 0.000 1.111 31 T CA 0.458 62.635 62.100 0.128 0.000 1.010 31 T CB -0.817 68.098 68.868 0.078 0.000 0.984 31 T HN 1.335 nan 8.240 nan 0.000 0.537 32 S N -1.015 114.736 115.700 0.086 0.000 2.596 32 S HA 0.420 4.890 4.470 0.000 0.000 0.270 32 S C 0.473 175.134 174.600 0.101 0.000 1.155 32 S CA -0.888 57.347 58.200 0.058 0.000 0.827 32 S CB 1.975 65.177 63.200 0.004 0.000 1.130 32 S HN 0.043 nan 8.310 nan 0.000 0.467 33 Q N 0.247 120.097 119.800 0.084 0.000 2.020 33 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 33 Q C 1.986 178.036 176.000 0.084 0.000 0.982 33 Q CA 2.605 58.459 55.803 0.086 0.000 0.838 33 Q CB -0.403 28.372 28.738 0.061 0.000 0.899 33 Q HN 0.833 nan 8.270 nan 0.000 0.423 34 I N -0.471 120.137 120.570 0.065 0.000 2.264 34 I HA -0.270 3.900 4.170 0.000 0.000 0.248 34 I C 2.155 178.325 176.117 0.088 0.000 1.111 34 I CA 1.405 62.742 61.300 0.060 0.000 1.382 34 I CB -1.522 36.501 38.000 0.039 0.000 1.060 34 I HN 0.291 nan 8.210 nan 0.000 0.418 35 L N 1.151 122.447 121.223 0.121 0.000 2.083 35 L HA -0.229 4.111 4.340 0.000 0.000 0.209 35 L C 2.448 179.492 176.870 0.289 0.000 1.083 35 L CA 2.226 57.187 54.840 0.201 0.000 0.752 35 L CB -0.612 41.570 42.059 0.205 0.000 0.899 35 L HN 0.354 nan 8.230 nan 0.000 0.433 36 D N -0.338 120.209 120.400 0.246 0.000 2.137 36 D HA -0.214 4.426 4.640 0.000 0.000 0.202 36 D C 1.665 178.043 176.300 0.129 0.000 0.970 36 D CA 0.966 55.112 54.000 0.243 0.000 0.837 36 D CB 0.112 41.027 40.800 0.192 0.000 0.981 36 D HN 0.083 nan 8.370 nan 0.000 0.475 37 D N -0.294 120.162 120.400 0.094 0.000 2.265 37 D HA -0.128 4.513 4.640 0.000 0.000 0.208 37 D C 1.630 177.950 176.300 0.034 0.000 0.977 37 D CA 0.913 54.946 54.000 0.056 0.000 0.871 37 D CB 0.057 40.886 40.800 0.049 0.000 0.925 37 D HN 0.534 nan 8.370 nan 0.000 0.485 38 E N -1.037 119.178 120.200 0.026 0.000 2.132 38 E HA -0.014 4.336 4.350 0.000 0.000 0.193 38 E C 1.730 178.287 176.600 -0.072 0.000 0.951 38 E CA -0.010 56.385 56.400 -0.009 0.000 0.843 38 E CB -0.086 29.609 29.700 -0.008 0.000 0.807 38 E HN 0.064 nan 8.360 nan 0.000 0.467 39 M N 1.988 121.499 119.600 -0.149 0.000 2.144 39 M HA -0.112 4.368 4.480 0.000 0.000 0.260 39 M C 2.120 178.320 176.300 -0.168 0.000 1.067 39 M CA 1.514 56.617 55.300 -0.328 0.000 1.095 39 M CB -0.789 31.350 32.600 -0.767 0.000 1.365 39 M HN 0.136 nan 8.290 nan 0.000 0.406 40 A N -0.473 122.309 122.820 -0.062 0.000 1.845 40 A HA -0.012 4.308 4.320 0.000 0.000 0.215 40 A C 2.392 179.944 177.584 -0.054 0.000 1.195 40 A CA 2.650 54.671 52.037 -0.027 0.000 0.616 40 A CB -1.535 17.471 19.000 0.010 0.000 0.832 40 A HN 0.589 nan 8.150 nan 0.000 0.443 41 A N -0.205 122.593 122.820 -0.036 0.000 1.917 41 A HA -0.239 4.081 4.320 0.000 0.000 0.219 41 A C 2.263 179.859 177.584 0.020 0.000 1.182 41 A CA 2.129 54.144 52.037 -0.036 0.000 0.633 41 A CB -0.544 18.488 19.000 0.052 0.000 0.819 41 A HN 0.620 nan 8.150 nan 0.000 0.448 42 R N -0.651 119.874 120.500 0.042 0.000 2.148 42 R HA 0.005 4.345 4.340 0.000 0.000 0.227 42 R C 1.742 178.023 176.300 -0.031 0.000 1.103 42 R CA 1.399 57.530 56.100 0.052 0.000 0.983 42 R CB -0.344 29.893 30.300 -0.104 0.000 0.874 42 R HN 0.517 nan 8.270 nan 0.000 0.451 43 I N 0.967 121.472 120.570 -0.109 0.000 2.277 43 I HA -0.192 3.978 4.170 0.000 0.000 0.243 43 I C 3.041 179.118 176.117 -0.066 0.000 1.094 43 I CA 1.611 62.835 61.300 -0.127 0.000 1.393 43 I CB -0.404 37.549 38.000 -0.078 0.000 1.078 43 I HN 0.387 nan 8.210 nan 0.000 0.417 44 Q N 0.130 119.859 119.800 -0.118 0.000 2.112 44 Q HA -0.324 4.016 4.340 0.000 0.000 0.206 44 Q C 1.931 177.825 176.000 -0.175 0.000 0.987 44 Q CA 2.446 58.142 55.803 -0.178 0.000 0.858 44 Q CB -1.592 26.969 28.738 -0.296 0.000 0.905 44 Q HN 0.683 nan 8.270 nan 0.000 0.420 45 H N -1.743 117.324 119.070 -0.006 0.000 2.423 45 H HA 0.040 4.596 4.556 0.000 0.000 0.297 45 H C 1.448 176.718 175.328 -0.097 0.000 1.075 45 H CA 1.399 57.425 56.048 -0.036 0.000 1.342 45 H CB 0.206 29.956 29.762 -0.020 0.000 1.395 45 H HN 0.720 nan 8.280 nan 0.000 0.530 46 H N -0.600 118.461 119.070 -0.017 0.000 2.652 46 H HA 0.071 4.627 4.556 0.000 0.000 0.274 46 H C 1.590 176.869 175.328 -0.081 0.000 1.021 46 H CA -0.020 55.984 56.048 -0.073 0.000 1.187 46 H CB 0.501 30.159 29.762 -0.174 0.000 1.505 46 H HN 0.318 nan 8.280 nan 0.000 0.530 47 K N -0.036 120.395 120.400 0.052 0.000 2.360 47 K HA -0.093 4.227 4.320 0.000 0.000 0.201 47 K C 0.141 176.771 176.600 0.049 0.000 1.046 47 K CA 2.056 58.368 56.287 0.042 0.000 0.945 47 K CB 0.175 32.692 32.500 0.029 0.000 0.750 47 K HN 0.254 nan 8.250 nan 0.000 0.464 48 D N -0.260 120.154 120.400 0.024 0.000 2.423 48 D HA 0.073 4.713 4.640 0.000 0.000 0.212 48 D C 1.492 177.797 176.300 0.010 0.000 1.060 48 D CA 0.412 54.423 54.000 0.018 0.000 0.872 48 D CB 0.288 41.091 40.800 0.004 0.000 1.012 48 D HN 0.336 nan 8.370 nan 0.000 0.503 49 G N -0.440 108.355 108.800 -0.008 0.000 3.284 49 G HA2 0.410 4.370 3.960 0.000 0.000 0.236 49 G HA3 0.410 4.370 3.960 0.000 0.000 0.236 49 G C 0.413 175.334 174.900 0.036 0.000 1.158 49 G CA -0.261 44.829 45.100 -0.016 0.000 0.774 49 G HN 0.392 nan 8.290 nan 0.000 0.545 50 R N 0.607 121.144 120.500 0.061 0.000 2.515 50 R HA 0.637 4.977 4.340 0.000 0.000 0.291 50 R C -2.109 174.252 176.300 0.100 0.000 1.046 50 R CA -1.147 55.002 56.100 0.082 0.000 0.914 50 R CB 0.554 30.895 30.300 0.068 0.000 1.191 50 R HN 0.019 nan 8.270 nan 0.000 0.435 51 P HA -0.030 nan 4.420 nan 0.000 0.215 51 P C 0.739 178.131 177.300 0.153 0.000 1.157 51 P CA 1.447 64.610 63.100 0.105 0.000 0.863 51 P CB -0.009 31.739 31.700 0.079 0.000 0.787 52 A N 1.008 123.940 122.820 0.188 0.000 2.587 52 A HA -0.086 4.234 4.320 0.000 0.000 0.235 52 A C 0.426 178.219 177.584 0.349 0.000 1.044 52 A CA 0.329 52.515 52.037 0.249 0.000 0.754 52 A CB -0.873 18.310 19.000 0.304 0.000 0.968 52 A HN 0.326 nan 8.150 nan 0.000 0.509 53 H N 2.130 121.305 119.070 0.176 0.000 2.604 53 H HA 0.309 4.865 4.556 0.000 0.000 0.306 53 H C -1.437 173.988 175.328 0.162 0.000 1.075 53 H CA -0.228 55.925 56.048 0.175 0.000 1.357 53 H CB 0.388 30.196 29.762 0.077 0.000 1.426 53 H HN 0.666 nan 8.280 nan 0.000 0.470 54 W N 6.102 127.078 121.300 -0.540 0.000 2.520 54 W HA 0.382 5.042 4.660 0.000 0.000 0.323 54 W C 0.239 176.455 176.519 -0.504 0.000 1.062 54 W CA -0.675 56.443 57.345 -0.379 0.000 1.215 54 W CB 1.037 30.375 29.460 -0.204 0.000 1.340 54 W HN 0.545 nan 8.180 nan 0.000 0.516 55 R N 1.474 121.914 120.500 -0.099 0.000 2.795 55 R HA 0.780 5.120 4.340 0.000 0.000 0.275 55 R C -0.816 175.550 176.300 0.110 0.000 0.981 55 R CA -0.504 55.596 56.100 0.001 0.000 0.917 55 R CB 1.948 32.289 30.300 0.068 0.000 1.202 55 R HN 0.501 nan 8.270 nan 0.000 0.469 56 T N -0.711 113.923 114.554 0.134 0.000 2.926 56 T HA 0.881 5.231 4.350 0.000 0.000 0.289 56 T C -0.961 173.819 174.700 0.134 0.000 1.054 56 T CA -0.360 61.860 62.100 0.200 0.000 1.015 56 T CB 1.925 70.954 68.868 0.268 0.000 1.167 56 T HN 0.966 nan 8.240 nan 0.000 0.526 57 A N 1.104 124.006 122.820 0.136 0.000 2.583 57 A HA 0.602 4.922 4.320 0.000 0.000 0.298 57 A C -1.014 176.615 177.584 0.074 0.000 1.055 57 A CA -0.802 51.284 52.037 0.083 0.000 0.714 57 A CB 1.142 20.171 19.000 0.048 0.000 1.277 57 A HN 1.050 nan 8.150 nan 0.000 0.406 58 E N 0.575 120.823 120.200 0.079 0.000 2.175 58 E HA 0.590 4.940 4.350 0.000 0.000 0.278 58 E C -1.005 175.642 176.600 0.079 0.000 0.969 58 E CA -0.456 56.006 56.400 0.104 0.000 0.796 58 E CB 1.510 31.296 29.700 0.144 0.000 1.104 58 E HN 1.151 nan 8.360 nan 0.000 0.395 59 C N 7.020 126.390 119.300 0.116 0.000 3.247 59 C HA 0.522 4.982 4.460 0.000 0.000 0.375 59 C C -1.625 173.460 174.990 0.158 0.000 1.102 59 C CA -0.491 58.541 59.018 0.022 0.000 1.227 59 C CB 0.722 28.443 27.740 -0.032 0.000 1.586 59 C HN 1.017 nan 8.230 nan 0.000 0.544 60 W N 4.803 126.112 121.300 0.016 0.000 0.830 60 W HA 0.476 5.136 4.660 0.000 0.000 0.261 60 W C -0.362 176.174 176.519 0.028 0.000 0.827 60 W CA -0.461 56.893 57.345 0.016 0.000 1.701 60 W CB -0.475 28.998 29.460 0.022 0.000 1.057 60 W HN 0.751 nan 8.180 nan 0.000 0.445 61 R N 0.874 121.286 120.500 -0.147 0.000 2.633 61 R HA 0.127 4.467 4.340 0.000 0.000 0.256 61 R C -0.875 175.424 176.300 -0.002 0.000 1.131 61 R CA -0.896 55.129 56.100 -0.126 0.000 0.994 61 R CB 0.614 30.681 30.300 -0.387 0.000 1.261 61 R HN 0.377 nan 8.270 nan 0.000 0.446 62 H N 2.259 121.273 119.070 -0.093 0.000 2.750 62 H HA -0.153 4.403 4.556 0.000 0.000 0.327 62 H C 0.878 176.167 175.328 -0.065 0.000 1.199 62 H CA 0.708 56.712 56.048 -0.075 0.000 1.149 62 H CB -1.016 28.689 29.762 -0.093 0.000 1.543 62 H HN 0.510 nan 8.280 nan 0.000 0.427 63 L N 0.296 121.506 121.223 -0.022 0.000 2.362 63 L HA -0.111 4.229 4.340 0.000 0.000 0.219 63 L C 2.064 178.930 176.870 -0.007 0.000 1.134 63 L CA 1.558 56.391 54.840 -0.012 0.000 0.807 63 L CB -0.163 41.889 42.059 -0.013 0.000 0.927 63 L HN 0.527 nan 8.230 nan 0.000 0.447 64 D N -2.444 117.952 120.400 -0.007 0.000 2.392 64 D HA -0.141 4.499 4.640 0.000 0.000 0.228 64 D C 1.701 178.008 176.300 0.012 0.000 1.003 64 D CA 0.746 54.746 54.000 0.000 0.000 0.917 64 D CB -0.502 40.299 40.800 0.002 0.000 0.890 64 D HN 0.098 nan 8.370 nan 0.000 0.532 65 T N -0.366 114.200 114.554 0.020 0.000 3.057 65 T HA 0.227 4.577 4.350 0.000 0.000 0.254 65 T C 1.622 176.320 174.700 -0.003 0.000 1.094 65 T CA 0.150 62.257 62.100 0.012 0.000 1.088 65 T CB 0.216 69.097 68.868 0.020 0.000 0.934 65 T HN 0.149 nan 8.240 nan 0.000 0.497 66 L N -0.323 120.897 121.223 -0.006 0.000 2.577 66 L HA 0.455 4.796 4.340 0.000 0.000 0.225 66 L C 0.241 177.102 176.870 -0.015 0.000 1.053 66 L CA 0.258 55.090 54.840 -0.012 0.000 0.866 66 L CB 0.517 42.566 42.059 -0.016 0.000 1.132 66 L HN 0.101 nan 8.230 nan 0.000 0.486 67 I N 1.537 122.099 120.570 -0.014 0.000 2.276 67 I HA 0.151 4.321 4.170 0.000 0.000 0.290 67 I C 0.048 176.159 176.117 -0.011 0.000 1.109 67 I CA -0.071 61.220 61.300 -0.015 0.000 1.229 67 I CB 0.349 38.340 38.000 -0.015 0.000 1.452 67 I HN 0.153 nan 8.210 nan 0.000 0.497 68 T N 1.342 115.890 114.554 -0.011 0.000 2.927 68 T HA 0.569 4.919 4.350 0.000 0.000 0.286 68 T C 0.787 175.482 174.700 -0.009 0.000 1.040 68 T CA -0.754 61.341 62.100 -0.008 0.000 1.010 68 T CB 2.211 71.074 68.868 -0.008 0.000 1.177 68 T HN 0.418 nan 8.240 nan 0.000 0.546 69 A N 0.074 122.890 122.820 -0.007 0.000 2.276 69 A HA 0.233 4.554 4.320 0.000 0.000 0.212 69 A C 0.906 178.486 177.584 -0.007 0.000 1.230 69 A CA 0.585 52.618 52.037 -0.006 0.000 0.844 69 A CB -1.186 17.811 19.000 -0.005 0.000 0.860 69 A HN 0.931 nan 8.150 nan 0.000 0.486 70 D N -1.678 118.718 120.400 -0.008 0.000 2.593 70 D HA 0.398 5.038 4.640 0.000 0.000 0.241 70 D C -0.194 176.100 176.300 -0.010 0.000 1.257 70 D CA -0.292 53.703 54.000 -0.008 0.000 0.828 70 D CB -0.084 40.711 40.800 -0.008 0.000 1.049 70 D HN 0.254 nan 8.370 nan 0.000 0.490 71 L N 0.615 121.831 121.223 -0.012 0.000 2.334 71 L HA 0.742 5.082 4.340 0.000 0.000 0.270 71 L C 0.332 177.194 176.870 -0.014 0.000 1.018 71 L CA -1.355 53.476 54.840 -0.015 0.000 0.811 71 L CB 1.692 43.739 42.059 -0.020 0.000 1.271 71 L HN 0.064 nan 8.230 nan 0.000 0.443 72 A N 2.092 124.902 122.820 -0.016 0.000 2.354 72 A HA 0.487 4.807 4.320 0.000 0.000 0.269 72 A C -1.767 175.808 177.584 -0.014 0.000 1.109 72 A CA -1.271 50.758 52.037 -0.013 0.000 0.800 72 A CB 0.065 19.058 19.000 -0.012 0.000 1.045 72 A HN 0.608 nan 8.150 nan 0.000 0.489 73 P HA -0.168 nan 4.420 nan 0.000 0.221 73 P C 0.437 177.731 177.300 -0.010 0.000 1.141 73 P CA 1.471 64.567 63.100 -0.008 0.000 0.794 73 P CB 0.155 31.853 31.700 -0.003 0.000 0.764 74 D N -1.474 118.919 120.400 -0.012 0.000 2.346 74 D HA -0.009 4.632 4.640 0.000 0.000 0.206 74 D C 0.245 176.529 176.300 -0.027 0.000 1.001 74 D CA 0.384 54.376 54.000 -0.014 0.000 0.871 74 D CB -0.064 40.731 40.800 -0.008 0.000 0.943 74 D HN 0.180 nan 8.370 nan 0.000 0.518 75 D N 0.905 121.285 120.400 -0.033 0.000 2.399 75 D HA 0.354 4.994 4.640 0.000 0.000 0.241 75 D C -0.044 176.215 176.300 -0.068 0.000 1.133 75 D CA 0.255 54.223 54.000 -0.052 0.000 0.890 75 D CB 1.200 41.973 40.800 -0.045 0.000 1.201 75 D HN 0.012 nan 8.370 nan 0.000 0.432 76 A N 1.970 124.724 122.820 -0.111 0.000 2.386 76 A HA 0.822 5.142 4.320 0.000 0.000 0.308 76 A C -0.847 176.648 177.584 -0.149 0.000 1.128 76 A CA -0.633 51.326 52.037 -0.130 0.000 0.789 76 A CB 1.268 20.163 19.000 -0.175 0.000 1.325 76 A HN 0.504 nan 8.150 nan 0.000 0.437 77 I N 1.157 121.656 120.570 -0.119 0.000 2.586 77 I HA 0.279 4.449 4.170 0.000 0.000 0.288 77 I C -1.384 174.690 176.117 -0.072 0.000 1.147 77 I CA -0.079 61.160 61.300 -0.102 0.000 1.047 77 I CB 1.828 39.788 38.000 -0.067 0.000 1.244 77 I HN 0.539 nan 8.210 nan 0.000 0.429 78 L N 7.517 128.704 121.223 -0.059 0.000 2.408 78 L HA 0.494 4.834 4.340 0.000 0.000 0.257 78 L C -0.950 175.888 176.870 -0.054 0.000 1.053 78 L CA -0.550 54.305 54.840 0.025 0.000 0.922 78 L CB 1.350 43.518 42.059 0.181 0.000 1.261 78 L HN 0.539 nan 8.230 nan 0.000 0.458 79 L N 4.499 125.674 121.223 -0.080 0.000 2.290 79 L HA 0.482 4.823 4.340 0.000 0.000 0.284 79 L C -0.547 176.257 176.870 -0.109 0.000 1.078 79 L CA 0.121 54.870 54.840 -0.152 0.000 0.815 79 L CB 1.087 43.100 42.059 -0.077 0.000 1.162 79 L HN 0.629 nan 8.230 nan 0.000 0.435 80 E N 5.057 125.139 120.200 -0.198 0.000 2.304 80 E HA 0.311 4.661 4.350 0.000 0.000 0.277 80 E C -2.096 174.482 176.600 -0.035 0.000 0.898 80 E CA -0.817 55.555 56.400 -0.046 0.000 0.764 80 E CB 1.982 31.733 29.700 0.084 0.000 1.216 80 E HN 0.782 nan 8.360 nan 0.000 0.419 81 C N 5.472 124.787 119.300 0.026 0.000 2.455 81 C HA 0.441 4.901 4.460 0.000 0.000 0.320 81 C C 1.677 176.700 174.990 0.054 0.000 1.226 81 C CA -0.560 58.488 59.018 0.050 0.000 1.569 81 C CB -0.098 27.681 27.740 0.065 0.000 2.200 81 C HN 1.032 nan 8.230 nan 0.000 0.491 82 I N 3.360 123.967 120.570 0.062 0.000 2.145 82 I HA -0.218 3.952 4.170 0.000 0.000 0.244 82 I C 2.744 178.917 176.117 0.093 0.000 1.075 82 I CA 2.868 64.211 61.300 0.073 0.000 1.332 82 I CB -0.181 37.858 38.000 0.066 0.000 1.033 82 I HN 0.946 nan 8.210 nan 0.000 0.410 83 T N -3.449 111.174 114.554 0.115 0.000 2.759 83 T HA -0.199 4.151 4.350 0.000 0.000 0.269 83 T C 1.866 176.647 174.700 0.134 0.000 1.042 83 T CA 1.978 64.191 62.100 0.188 0.000 1.140 83 T CB -1.056 67.963 68.868 0.252 0.000 0.864 83 T HN 0.275 nan 8.240 nan 0.000 0.455 84 T N 1.727 116.314 114.554 0.055 0.000 2.915 84 T HA 0.106 4.457 4.350 0.000 0.000 0.269 84 T C 1.790 176.437 174.700 -0.088 0.000 1.071 84 T CA 1.296 63.379 62.100 -0.029 0.000 1.132 84 T CB -0.390 68.453 68.868 -0.041 0.000 0.878 84 T HN 0.509 nan 8.240 nan 0.000 0.479 85 M N 0.798 120.388 119.600 -0.016 0.000 2.229 85 M HA -0.057 4.423 4.480 0.000 0.000 0.264 85 M C 1.899 178.217 176.300 0.029 0.000 1.063 85 M CA 1.425 56.730 55.300 0.009 0.000 1.114 85 M CB -0.141 32.534 32.600 0.125 0.000 1.387 85 M HN 0.054 nan 8.290 nan 0.000 0.420 86 V N 0.898 120.859 119.914 0.078 0.000 2.453 86 V HA -0.203 3.917 4.120 0.000 0.000 0.247 86 V C 2.491 178.631 176.094 0.076 0.000 1.048 86 V CA 2.164 64.536 62.300 0.120 0.000 1.049 86 V CB -1.363 30.581 31.823 0.202 0.000 0.672 86 V HN 0.670 nan 8.190 nan 0.000 0.457 87 T N -0.702 113.866 114.554 0.023 0.000 2.708 87 T HA -0.226 4.124 4.350 0.000 0.000 0.266 87 T C 1.824 176.512 174.700 -0.021 0.000 1.037 87 T CA 1.629 63.703 62.100 -0.044 0.000 1.146 87 T CB -0.523 68.276 68.868 -0.115 0.000 0.865 87 T HN 0.351 nan 8.240 nan 0.000 0.435 88 N N 1.462 120.042 118.700 -0.200 0.000 2.149 88 N HA 0.007 4.747 4.740 0.000 0.000 0.188 88 N C 1.880 177.227 175.510 -0.271 0.000 1.019 88 N CA 0.973 53.723 53.050 -0.501 0.000 0.857 88 N CB -0.507 37.134 38.487 -1.409 0.000 0.997 88 N HN 0.403 nan 8.380 nan 0.000 0.426 89 L N 0.490 121.684 121.223 -0.049 0.000 2.072 89 L HA -0.072 4.268 4.340 0.000 0.000 0.205 89 L C 2.333 179.207 176.870 0.007 0.000 1.079 89 L CA 0.514 55.441 54.840 0.145 0.000 0.752 89 L CB -0.378 41.779 42.059 0.162 0.000 0.906 89 L HN 0.121 nan 8.230 nan 0.000 0.436 90 L N -1.213 119.962 121.223 -0.080 0.000 1.956 90 L HA -0.284 4.057 4.340 0.000 0.000 0.216 90 L C 2.595 179.201 176.870 -0.440 0.000 1.073 90 L CA 1.627 56.303 54.840 -0.274 0.000 0.762 90 L CB -0.621 41.295 42.059 -0.238 0.000 0.889 90 L HN 0.113 nan 8.230 nan 0.000 0.433 91 F N -0.030 119.876 119.950 -0.073 0.000 2.154 91 F HA -0.285 4.242 4.527 0.000 0.000 0.301 91 F C 2.510 178.271 175.800 -0.065 0.000 1.087 91 F CA 1.383 59.399 58.000 0.027 0.000 1.274 91 F CB -0.867 38.178 39.000 0.074 0.000 1.009 91 F HN 0.085 nan 8.300 nan 0.000 0.485 92 A N -0.440 122.473 122.820 0.156 0.000 1.929 92 A HA -0.054 4.267 4.320 0.000 0.000 0.216 92 A C 2.206 179.777 177.584 -0.022 0.000 1.176 92 A CA 1.209 53.327 52.037 0.135 0.000 0.628 92 A CB -0.891 18.280 19.000 0.285 0.000 0.816 92 A HN 0.367 nan 8.150 nan 0.000 0.444 93 L N -0.865 120.263 121.223 -0.158 0.000 2.131 93 L HA 0.023 4.363 4.340 0.000 0.000 0.206 93 L C 2.748 179.340 176.870 -0.464 0.000 1.087 93 L CA 0.949 55.634 54.840 -0.259 0.000 0.767 93 L CB -0.586 41.321 42.059 -0.252 0.000 0.917 93 L HN 0.445 nan 8.230 nan 0.000 0.441 94 G N -0.911 107.372 108.800 -0.861 0.000 2.454 94 G HA2 0.244 4.204 3.960 0.000 0.000 0.214 94 G HA3 0.244 4.204 3.960 0.000 0.000 0.214 94 G C 1.124 175.803 174.900 -0.369 0.000 1.217 94 G CA 0.804 45.083 45.100 -1.368 0.000 0.799 94 G HN 0.521 nan 8.290 nan 0.000 0.538 95 G N 0.484 109.255 108.800 -0.049 0.000 2.561 95 G HA2 -0.412 3.548 3.960 0.000 0.000 0.289 95 G HA3 -0.412 3.548 3.960 0.000 0.000 0.289 95 G C 1.171 176.237 174.900 0.277 0.000 1.169 95 G CA 0.908 46.108 45.100 0.166 0.000 0.980 95 G HN 0.543 nan 8.290 nan 0.000 0.550 96 E N 1.916 122.216 120.200 0.167 0.000 2.233 96 E HA -0.181 4.169 4.350 0.000 0.000 0.199 96 E C 0.745 177.458 176.600 0.189 0.000 1.004 96 E CA 1.686 58.174 56.400 0.147 0.000 0.819 96 E CB -0.524 29.230 29.700 0.090 0.000 0.738 96 E HN 0.603 nan 8.360 nan 0.000 0.478 97 N N 1.828 120.700 118.700 0.286 0.000 2.509 97 N HA 0.064 4.804 4.740 0.000 0.000 0.287 97 N C -0.471 175.244 175.510 0.341 0.000 1.121 97 N CA -0.457 52.781 53.050 0.313 0.000 0.977 97 N CB 0.718 39.374 38.487 0.282 0.000 1.167 97 N HN -0.065 nan 8.380 nan 0.000 0.476 98 D N 0.797 121.233 120.400 0.061 0.000 2.455 98 D HA 0.097 4.737 4.640 0.000 0.000 0.241 98 D C -1.591 174.350 176.300 -0.599 0.000 1.138 98 D CA -1.406 52.489 54.000 -0.175 0.000 0.877 98 D CB 0.743 41.488 40.800 -0.092 0.000 1.187 98 D HN 0.226 nan 8.370 nan 0.000 0.451 99 P HA -0.179 nan 4.420 nan 0.000 0.218 99 P C 0.439 177.364 177.300 -0.625 0.000 1.146 99 P CA 1.289 63.361 63.100 -1.713 0.000 0.820 99 P CB 0.071 31.078 31.700 -1.155 0.000 0.778 100 E N -0.628 119.382 120.200 -0.316 0.000 2.516 100 E HA -0.124 4.226 4.350 0.000 0.000 0.199 100 E C 1.352 177.947 176.600 -0.007 0.000 1.069 100 E CA 0.364 56.713 56.400 -0.084 0.000 0.876 100 E CB -0.176 29.491 29.700 -0.056 0.000 0.843 100 E HN 0.578 nan 8.360 nan 0.000 0.530 101 Q N -0.433 119.355 119.800 -0.019 0.000 2.155 101 Q HA 0.074 4.414 4.340 0.000 0.000 0.220 101 Q C -0.400 175.732 176.000 0.221 0.000 0.819 101 Q CA -0.476 55.383 55.803 0.093 0.000 1.032 101 Q CB 0.130 28.916 28.738 0.080 0.000 1.151 101 Q HN 0.039 nan 8.270 nan 0.000 0.487 102 W N 1.886 123.107 121.300 -0.131 0.000 2.261 102 W HA 0.277 4.937 4.660 0.000 0.000 0.323 102 W C 0.185 176.530 176.519 -0.289 0.000 1.243 102 W CA -0.842 56.289 57.345 -0.357 0.000 1.210 102 W CB 0.733 29.723 29.460 -0.784 0.000 1.149 102 W HN 0.063 nan 8.180 nan 0.000 0.562 103 D N 2.260 122.587 120.400 -0.121 0.000 2.505 103 D HA 0.081 4.722 4.640 0.000 0.000 0.242 103 D C 0.678 176.926 176.300 -0.085 0.000 1.136 103 D CA -0.413 53.565 54.000 -0.038 0.000 0.954 103 D CB -0.091 40.686 40.800 -0.038 0.000 1.002 103 D HN 0.193 nan 8.370 nan 0.000 0.512 104 Y N 1.783 122.069 120.300 -0.023 0.000 2.165 104 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 104 Y C 2.487 178.393 175.900 0.010 0.000 1.155 104 Y CA 1.252 59.338 58.100 -0.023 0.000 1.164 104 Y CB -0.759 37.668 38.460 -0.055 0.000 0.978 104 Y HN 0.449 nan 8.280 nan 0.000 0.513 105 A N 0.420 123.343 122.820 0.172 0.000 1.883 105 A HA -0.196 4.124 4.320 0.000 0.000 0.217 105 A C 2.489 180.102 177.584 0.048 0.000 1.186 105 A CA 2.274 54.374 52.037 0.104 0.000 0.624 105 A CB -1.323 17.728 19.000 0.086 0.000 0.822 105 A HN 0.436 nan 8.150 nan 0.000 0.444 106 A N -1.071 121.758 122.820 0.014 0.000 2.015 106 A HA -0.003 4.317 4.320 0.000 0.000 0.219 106 A C 2.182 179.738 177.584 -0.047 0.000 1.163 106 A CA 1.619 53.643 52.037 -0.021 0.000 0.646 106 A CB -0.476 18.502 19.000 -0.036 0.000 0.806 106 A HN 0.545 nan 8.150 nan 0.000 0.448 107 M N -1.300 118.256 119.600 -0.073 0.000 2.349 107 M HA -0.054 4.426 4.480 0.000 0.000 0.266 107 M C 2.001 178.283 176.300 -0.030 0.000 1.076 107 M CA 1.435 56.671 55.300 -0.107 0.000 1.126 107 M CB -0.116 32.349 32.600 -0.224 0.000 1.392 107 M HN 0.605 nan 8.290 nan 0.000 0.440 108 E N 0.772 120.985 120.200 0.022 0.000 2.152 108 E HA -0.146 4.204 4.350 0.000 0.000 0.192 108 E C 2.032 178.645 176.600 0.021 0.000 0.983 108 E CA 1.032 57.457 56.400 0.043 0.000 0.818 108 E CB 0.232 29.975 29.700 0.071 0.000 0.758 108 E HN 0.380 nan 8.360 nan 0.000 0.467 109 R N -0.020 120.486 120.500 0.010 0.000 2.066 109 R HA -0.064 4.276 4.340 0.000 0.000 0.232 109 R C 2.449 178.746 176.300 -0.004 0.000 1.131 109 R CA 1.144 57.246 56.100 0.003 0.000 0.955 109 R CB -0.341 29.959 30.300 0.001 0.000 0.851 109 R HN 0.177 nan 8.270 nan 0.000 0.432 110 A N 1.423 124.235 122.820 -0.013 0.000 1.908 110 A HA -0.172 4.148 4.320 0.000 0.000 0.218 110 A C 2.142 179.724 177.584 -0.005 0.000 1.181 110 A CA 1.295 53.324 52.037 -0.014 0.000 0.627 110 A CB -0.554 18.429 19.000 -0.027 0.000 0.818 110 A HN 0.179 nan 8.150 nan 0.000 0.445 111 I N -0.027 120.545 120.570 0.003 0.000 2.142 111 I HA -0.247 3.923 4.170 0.000 0.000 0.240 111 I C 1.955 178.079 176.117 0.013 0.000 1.078 111 I CA 1.870 63.181 61.300 0.019 0.000 1.343 111 I CB -0.944 37.075 38.000 0.032 0.000 1.046 111 I HN 0.295 nan 8.210 nan 0.000 0.405 112 D N 1.015 121.421 120.400 0.009 0.000 2.133 112 D HA -0.217 4.424 4.640 0.000 0.000 0.195 112 D C 1.712 178.007 176.300 -0.009 0.000 0.997 112 D CA 1.350 55.352 54.000 0.004 0.000 0.840 112 D CB -0.549 40.253 40.800 0.003 0.000 0.947 112 D HN 0.262 nan 8.370 nan 0.000 0.452 113 D N 0.157 120.549 120.400 -0.014 0.000 2.265 113 D HA -0.121 4.519 4.640 0.000 0.000 0.208 113 D C 1.821 178.088 176.300 -0.055 0.000 0.977 113 D CA 0.688 54.671 54.000 -0.027 0.000 0.871 113 D CB 0.092 40.879 40.800 -0.022 0.000 0.925 113 D HN 0.178 nan 8.370 nan 0.000 0.485 114 E N -0.300 119.870 120.200 -0.050 0.000 2.190 114 E HA 0.010 4.361 4.350 0.000 0.000 0.191 114 E C 2.239 178.807 176.600 -0.054 0.000 0.978 114 E CA -0.025 56.327 56.400 -0.080 0.000 0.839 114 E CB 0.276 29.956 29.700 -0.033 0.000 0.787 114 E HN 0.295 nan 8.360 nan 0.000 0.473 115 I N 1.695 122.253 120.570 -0.021 0.000 2.202 115 I HA -0.244 3.926 4.170 0.000 0.000 0.242 115 I C 2.311 178.416 176.117 -0.019 0.000 1.091 115 I CA 1.068 62.363 61.300 -0.009 0.000 1.368 115 I CB -1.197 36.806 38.000 0.006 0.000 1.058 115 I HN 0.159 nan 8.210 nan 0.000 0.410 116 Q N 0.834 120.620 119.800 -0.023 0.000 2.045 116 Q HA -0.222 4.119 4.340 0.000 0.000 0.206 116 Q C 2.403 178.384 176.000 -0.032 0.000 0.991 116 Q CA 1.635 57.425 55.803 -0.023 0.000 0.851 116 Q CB -0.417 28.307 28.738 -0.023 0.000 0.911 116 Q HN 0.497 nan 8.270 nan 0.000 0.418 117 I N 0.863 121.400 120.570 -0.055 0.000 2.113 117 I HA -0.320 3.851 4.170 0.000 0.000 0.242 117 I C 2.519 178.605 176.117 -0.052 0.000 1.064 117 I CA 1.310 62.567 61.300 -0.071 0.000 1.320 117 I CB -0.389 37.526 38.000 -0.142 0.000 1.028 117 I HN 0.217 nan 8.210 nan 0.000 0.406 118 L N 0.590 121.784 121.223 -0.049 0.000 2.056 118 L HA -0.155 4.185 4.340 0.000 0.000 0.207 118 L C 2.229 179.090 176.870 -0.015 0.000 1.078 118 L CA 1.768 56.592 54.840 -0.028 0.000 0.749 118 L CB -0.455 41.594 42.059 -0.017 0.000 0.901 118 L HN 0.080 nan 8.230 nan 0.000 0.433 119 I N 0.210 120.773 120.570 -0.012 0.000 2.163 119 I HA -0.239 3.931 4.170 0.000 0.000 0.240 119 I C 2.657 178.770 176.117 -0.006 0.000 1.081 119 I CA 1.503 62.800 61.300 -0.005 0.000 1.353 119 I CB -0.600 37.398 38.000 -0.004 0.000 1.054 119 I HN 0.366 nan 8.210 nan 0.000 0.407 120 A N 0.278 123.091 122.820 -0.011 0.000 1.972 120 A HA -0.170 4.150 4.320 0.000 0.000 0.219 120 A C 2.459 180.038 177.584 -0.009 0.000 1.169 120 A CA 1.810 53.841 52.037 -0.009 0.000 0.635 120 A CB -0.929 18.064 19.000 -0.012 0.000 0.810 120 A HN 0.452 nan 8.150 nan 0.000 0.446 121 A N -0.836 121.977 122.820 -0.012 0.000 1.898 121 A HA -0.154 4.166 4.320 0.000 0.000 0.216 121 A C 2.248 179.828 177.584 -0.007 0.000 1.181 121 A CA 1.631 53.662 52.037 -0.010 0.000 0.620 121 A CB -1.245 17.746 19.000 -0.014 0.000 0.819 121 A HN 0.642 nan 8.150 nan 0.000 0.442 122 C N -1.016 118.281 119.300 -0.005 0.000 2.432 122 C HA -0.074 4.386 4.460 0.000 0.000 0.280 122 C C 2.769 177.759 174.990 0.000 0.000 1.353 122 C CA 0.977 59.994 59.018 -0.002 0.000 1.766 122 C CB -1.496 26.245 27.740 0.003 0.000 1.924 122 C HN 0.683 nan 8.230 nan 0.000 0.509 123 Q N 0.478 120.278 119.800 0.000 0.000 2.084 123 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 123 Q C 2.533 178.533 176.000 -0.000 0.000 0.978 123 Q CA 1.513 57.316 55.803 0.001 0.000 0.844 123 Q CB -0.041 28.697 28.738 0.000 0.000 0.898 123 Q HN 0.655 nan 8.270 nan 0.000 0.426 124 R N -0.559 119.939 120.500 -0.002 0.000 2.073 124 R HA 0.018 4.358 4.340 0.000 0.000 0.229 124 R C 1.046 177.344 176.300 -0.004 0.000 1.120 124 R CA 0.519 56.618 56.100 -0.003 0.000 0.967 124 R CB -0.655 29.643 30.300 -0.004 0.000 0.862 124 R HN 0.206 nan 8.270 nan 0.000 0.436 125 C N 4.597 123.894 119.300 -0.005 0.000 2.648 125 C HA 0.114 4.575 4.460 0.000 0.000 0.406 125 C C -1.093 173.894 174.990 -0.006 0.000 1.406 125 C CA -1.784 57.229 59.018 -0.007 0.000 1.610 125 C CB 0.361 28.095 27.740 -0.010 0.000 2.451 125 C HN 0.329 nan 8.230 nan 0.000 0.608 126 P HA 0.081 nan 4.420 nan 0.000 0.237 126 P C 0.394 177.690 177.300 -0.007 0.000 1.178 126 P CA 0.923 64.020 63.100 -0.005 0.000 0.766 126 P CB -0.066 31.631 31.700 -0.006 0.000 0.876 127 A N 0.231 123.043 122.820 -0.012 0.000 2.271 127 A HA 0.309 4.629 4.320 0.000 0.000 0.288 127 A C 0.315 177.890 177.584 -0.015 0.000 1.094 127 A CA -0.656 51.370 52.037 -0.018 0.000 0.828 127 A CB 0.309 19.292 19.000 -0.029 0.000 1.091 127 A HN -0.147 nan 8.150 nan 0.000 0.493 128 K N 1.343 121.732 120.400 -0.019 0.000 2.336 128 K HA 0.304 4.624 4.320 0.000 0.000 0.290 128 K C -1.067 175.523 176.600 -0.016 0.000 1.067 128 K CA 0.069 56.350 56.287 -0.011 0.000 0.962 128 K CB -0.129 32.362 32.500 -0.015 0.000 1.008 128 K HN 0.410 nan 8.250 nan 0.000 0.467 129 V N 5.184 125.097 119.914 -0.002 0.000 2.383 129 V HA 0.226 4.346 4.120 0.000 0.000 0.275 129 V C -0.071 176.033 176.094 0.016 0.000 1.036 129 V CA -0.833 61.466 62.300 -0.002 0.000 0.889 129 V CB 1.548 33.371 31.823 -0.000 0.000 0.985 129 V HN 0.366 nan 8.190 nan 0.000 0.459 130 V N 6.928 126.849 119.914 0.012 0.000 2.409 130 V HA 0.510 4.630 4.120 0.000 0.000 0.291 130 V C -0.258 175.858 176.094 0.037 0.000 1.020 130 V CA -0.430 61.889 62.300 0.033 0.000 0.848 130 V CB 1.613 33.451 31.823 0.024 0.000 0.990 130 V HN 0.656 nan 8.190 nan 0.000 0.430 131 L N 5.361 126.618 121.223 0.055 0.000 2.334 131 L HA 0.768 5.109 4.340 0.000 0.000 0.276 131 L C -0.710 176.205 176.870 0.075 0.000 1.014 131 L CA -0.944 53.927 54.840 0.053 0.000 0.815 131 L CB 2.081 44.169 42.059 0.047 0.000 1.268 131 L HN 0.307 nan 8.230 nan 0.000 0.428 132 V N 1.040 120.996 119.914 0.069 0.000 2.495 132 V HA 0.700 4.820 4.120 0.000 0.000 0.298 132 V C -0.008 176.132 176.094 0.075 0.000 1.031 132 V CA -0.322 62.029 62.300 0.083 0.000 0.871 132 V CB 1.838 33.718 31.823 0.096 0.000 0.988 132 V HN 0.901 nan 8.190 nan 0.000 0.432 133 T N 3.248 117.850 114.554 0.079 0.000 2.812 133 T HA 0.596 4.946 4.350 0.000 0.000 0.294 133 T C -1.164 173.581 174.700 0.075 0.000 1.159 133 T CA -0.596 61.549 62.100 0.075 0.000 1.008 133 T CB 2.021 70.928 68.868 0.066 0.000 1.289 133 T HN 0.687 nan 8.240 nan 0.000 0.514 134 N N 1.207 119.953 118.700 0.076 0.000 2.328 134 N HA 0.591 5.331 4.740 0.000 0.000 0.299 134 N C -1.682 173.859 175.510 0.051 0.000 1.179 134 N CA -0.695 52.398 53.050 0.072 0.000 0.793 134 N CB 1.652 40.196 38.487 0.095 0.000 1.366 134 N HN 0.509 nan 8.380 nan 0.000 0.493 135 E N 0.460 120.685 120.200 0.041 0.000 2.081 135 E HA 0.265 4.615 4.350 0.000 0.000 0.276 135 E C -0.224 176.390 176.600 0.023 0.000 0.950 135 E CA -0.446 55.965 56.400 0.019 0.000 0.776 135 E CB 0.674 30.384 29.700 0.017 0.000 1.094 135 E HN 0.439 nan 8.360 nan 0.000 0.402 136 V N 1.588 121.502 119.914 0.001 0.000 3.253 136 V HA 0.526 4.646 4.120 0.000 0.000 0.320 136 V C 0.851 176.931 176.094 -0.024 0.000 1.442 136 V CA 0.461 62.770 62.300 0.016 0.000 1.097 136 V CB 0.792 32.649 31.823 0.058 0.000 1.008 136 V HN 0.497 nan 8.190 nan 0.000 0.463 137 G N 0.317 109.093 108.800 -0.041 0.000 3.605 137 G HA2 0.325 4.285 3.960 0.000 0.000 0.277 137 G HA3 0.325 4.285 3.960 0.000 0.000 0.277 137 G C 0.491 175.374 174.900 -0.029 0.000 1.093 137 G CA -0.130 44.941 45.100 -0.049 0.000 0.821 137 G HN 0.387 nan 8.290 nan 0.000 0.532 138 M N 1.413 121.005 119.600 -0.013 0.000 2.560 138 M HA 0.377 4.857 4.480 0.000 0.000 0.297 138 M C 1.078 177.375 176.300 -0.004 0.000 1.201 138 M CA -0.169 55.126 55.300 -0.009 0.000 0.973 138 M CB 0.813 33.411 32.600 -0.004 0.000 1.401 138 M HN 0.140 nan 8.290 nan 0.000 0.497 139 G N -0.606 108.192 108.800 -0.003 0.000 2.971 139 G HA2 0.613 4.573 3.960 0.000 0.000 0.235 139 G HA3 0.613 4.573 3.960 0.000 0.000 0.235 139 G C -0.957 173.940 174.900 -0.005 0.000 1.351 139 G CA -0.649 44.452 45.100 0.001 0.000 1.039 139 G HN 0.075 nan 8.290 nan 0.000 0.563 140 I N -0.038 120.530 120.570 -0.002 0.000 2.532 140 I HA 0.236 4.406 4.170 0.000 0.000 0.292 140 I C 0.567 176.679 176.117 -0.009 0.000 1.014 140 I CA -0.062 61.234 61.300 -0.006 0.000 1.340 140 I CB 1.853 39.852 38.000 -0.003 0.000 1.422 140 I HN 0.119 nan 8.210 nan 0.000 0.528 141 V N 8.219 128.123 119.914 -0.017 0.000 2.617 141 V HA 0.086 4.206 4.120 0.000 0.000 0.304 141 V C -1.924 174.161 176.094 -0.015 0.000 1.040 141 V CA -0.868 61.418 62.300 -0.025 0.000 1.149 141 V CB -0.354 31.447 31.823 -0.037 0.000 0.914 141 V HN 0.663 nan 8.190 nan 0.000 0.487 142 P HA 0.362 nan 4.420 nan 0.000 0.284 142 P C 0.356 177.653 177.300 -0.005 0.000 1.253 142 P CA -0.551 62.551 63.100 0.004 0.000 0.800 142 P CB 1.378 33.095 31.700 0.028 0.000 0.961 143 E N 0.808 121.009 120.200 0.002 0.000 2.112 143 E HA -0.103 4.247 4.350 0.000 0.000 0.190 143 E C 0.639 177.243 176.600 0.006 0.000 0.979 143 E CA 0.397 56.796 56.400 -0.000 0.000 0.814 143 E CB -0.105 29.596 29.700 0.001 0.000 0.762 143 E HN 0.430 nan 8.360 nan 0.000 0.460 144 N N 1.273 119.983 118.700 0.017 0.000 2.452 144 N HA -0.079 4.661 4.740 0.000 0.000 0.266 144 N C 0.829 176.362 175.510 0.038 0.000 1.209 144 N CA 0.031 53.097 53.050 0.026 0.000 0.929 144 N CB 0.556 39.063 38.487 0.033 0.000 1.063 144 N HN 0.011 nan 8.380 nan 0.000 0.472 145 R N 3.776 124.301 120.500 0.042 0.000 2.094 145 R HA -0.204 4.136 4.340 0.000 0.000 0.239 145 R C 1.818 178.217 176.300 0.164 0.000 1.137 145 R CA 1.302 57.449 56.100 0.078 0.000 0.943 145 R CB -1.505 28.831 30.300 0.061 0.000 0.850 145 R HN 0.664 nan 8.270 nan 0.000 0.433 146 L N 1.005 122.302 121.223 0.123 0.000 2.083 146 L HA -0.021 4.319 4.340 0.000 0.000 0.209 146 L C 2.531 179.537 176.870 0.227 0.000 1.083 146 L CA 1.815 56.763 54.840 0.181 0.000 0.752 146 L CB -0.390 41.730 42.059 0.102 0.000 0.899 146 L HN 0.271 nan 8.230 nan 0.000 0.433 147 A N -0.196 122.726 122.820 0.170 0.000 1.873 147 A HA -0.239 4.081 4.320 0.000 0.000 0.215 147 A C 2.444 180.145 177.584 0.195 0.000 1.186 147 A CA 1.701 53.872 52.037 0.223 0.000 0.616 147 A CB -0.651 18.434 19.000 0.141 0.000 0.823 147 A HN 0.479 nan 8.150 nan 0.000 0.442 148 R N -1.333 119.204 120.500 0.062 0.000 2.103 148 R HA -0.235 4.105 4.340 0.000 0.000 0.242 148 R C 2.076 178.269 176.300 -0.180 0.000 1.142 148 R CA 2.228 58.276 56.100 -0.086 0.000 0.960 148 R CB -0.401 29.797 30.300 -0.170 0.000 0.858 148 R HN 0.756 nan 8.270 nan 0.000 0.439 149 H N -1.497 117.509 119.070 -0.108 0.000 2.326 149 H HA -0.118 4.438 4.556 0.000 0.000 0.301 149 H C 1.607 176.935 175.328 0.001 0.000 1.081 149 H CA 1.955 57.915 56.048 -0.146 0.000 1.334 149 H CB -0.340 29.152 29.762 -0.450 0.000 1.385 149 H HN 0.227 nan 8.280 nan 0.000 0.504 150 F N 1.870 121.894 119.950 0.123 0.000 2.120 150 F HA -0.252 4.275 4.527 0.000 0.000 0.300 150 F C 2.572 178.400 175.800 0.045 0.000 1.095 150 F CA 1.798 59.855 58.000 0.095 0.000 1.249 150 F CB -0.293 38.759 39.000 0.088 0.000 0.995 150 F HN -0.068 nan 8.300 nan 0.000 0.480 151 R N 0.243 120.442 120.500 -0.501 0.000 2.091 151 R HA -0.191 4.149 4.340 0.000 0.000 0.238 151 R C 1.969 178.041 176.300 -0.380 0.000 1.136 151 R CA 2.165 57.941 56.100 -0.541 0.000 0.959 151 R CB -0.653 29.531 30.300 -0.194 0.000 0.856 151 R HN 0.288 nan 8.270 nan 0.000 0.437 152 D N 0.390 120.647 120.400 -0.240 0.000 2.084 152 D HA -0.130 4.510 4.640 0.000 0.000 0.194 152 D C 1.914 178.134 176.300 -0.133 0.000 0.990 152 D CA 1.477 55.380 54.000 -0.161 0.000 0.826 152 D CB -0.129 40.590 40.800 -0.135 0.000 0.971 152 D HN 0.298 nan 8.370 nan 0.000 0.453 153 I N 0.651 121.157 120.570 -0.107 0.000 2.394 153 I HA -0.188 3.983 4.170 0.000 0.000 0.251 153 I C 2.314 178.369 176.117 -0.104 0.000 1.136 153 I CA 0.837 62.108 61.300 -0.048 0.000 1.425 153 I CB -0.520 37.507 38.000 0.045 0.000 1.079 153 I HN -0.080 nan 8.210 nan 0.000 0.425 154 A N 1.269 123.931 122.820 -0.262 0.000 1.969 154 A HA -0.011 4.309 4.320 0.000 0.000 0.218 154 A C 2.442 179.929 177.584 -0.162 0.000 1.169 154 A CA 1.610 53.491 52.037 -0.261 0.000 0.635 154 A CB -1.063 17.604 19.000 -0.555 0.000 0.810 154 A HN 0.442 nan 8.150 nan 0.000 0.445 155 G N -0.570 108.131 108.800 -0.166 0.000 2.403 155 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 155 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 155 G C 1.715 176.576 174.900 -0.064 0.000 1.154 155 G CA 0.618 45.656 45.100 -0.103 0.000 0.784 155 G HN 0.534 nan 8.290 nan 0.000 0.538 156 R N -0.237 120.227 120.500 -0.061 0.000 2.152 156 R HA 0.025 4.365 4.340 0.000 0.000 0.232 156 R C 2.485 178.773 176.300 -0.021 0.000 1.117 156 R CA 0.747 56.827 56.100 -0.034 0.000 0.981 156 R CB -0.222 30.063 30.300 -0.024 0.000 0.870 156 R HN 0.304 nan 8.270 nan 0.000 0.451 157 V N 1.282 121.183 119.914 -0.022 0.000 2.407 157 V HA -0.173 3.947 4.120 0.000 0.000 0.245 157 V C 1.585 177.678 176.094 -0.001 0.000 1.041 157 V CA 1.451 63.749 62.300 -0.003 0.000 1.040 157 V CB -0.407 31.422 31.823 0.010 0.000 0.671 157 V HN 0.302 nan 8.190 nan 0.000 0.455 158 N N 0.192 118.886 118.700 -0.009 0.000 2.205 158 N HA -0.206 4.534 4.740 0.000 0.000 0.186 158 N C 1.880 177.389 175.510 -0.000 0.000 1.015 158 N CA 1.335 54.385 53.050 -0.000 0.000 0.862 158 N CB -0.252 38.230 38.487 -0.007 0.000 0.986 158 N HN 0.587 nan 8.380 nan 0.000 0.429 159 Q N 0.040 119.835 119.800 -0.008 0.000 2.123 159 Q HA 0.030 4.370 4.340 0.000 0.000 0.199 159 Q C 2.075 178.074 176.000 -0.002 0.000 0.966 159 Q CA 0.750 56.548 55.803 -0.008 0.000 0.845 159 Q CB 0.048 28.778 28.738 -0.014 0.000 0.907 159 Q HN 0.259 nan 8.270 nan 0.000 0.439 160 R N 0.315 120.814 120.500 -0.000 0.000 2.073 160 R HA -0.117 4.223 4.340 0.000 0.000 0.234 160 R C 2.151 178.456 176.300 0.007 0.000 1.134 160 R CA 1.250 57.351 56.100 0.003 0.000 0.952 160 R CB -0.125 30.177 30.300 0.004 0.000 0.850 160 R HN 0.197 nan 8.270 nan 0.000 0.433 161 L N -0.613 120.617 121.223 0.012 0.000 2.156 161 L HA -0.026 4.314 4.340 0.000 0.000 0.208 161 L C 2.523 179.406 176.870 0.022 0.000 1.095 161 L CA 0.953 55.805 54.840 0.019 0.000 0.770 161 L CB -0.462 41.613 42.059 0.027 0.000 0.914 161 L HN 0.253 nan 8.230 nan 0.000 0.439 162 A N 0.411 123.242 122.820 0.018 0.000 1.873 162 A HA -0.137 4.184 4.320 0.000 0.000 0.215 162 A C 2.579 180.168 177.584 0.009 0.000 1.186 162 A CA 1.672 53.718 52.037 0.016 0.000 0.616 162 A CB -0.709 18.295 19.000 0.008 0.000 0.823 162 A HN 0.360 nan 8.150 nan 0.000 0.442 163 A N -0.249 122.574 122.820 0.004 0.000 1.902 163 A HA 0.149 4.470 4.320 0.000 0.000 0.217 163 A C 2.421 180.008 177.584 0.005 0.000 1.181 163 A CA 2.138 54.176 52.037 0.001 0.000 0.623 163 A CB -0.856 18.143 19.000 -0.001 0.000 0.818 163 A HN 1.077 nan 8.150 nan 0.000 0.443 164 A N -0.597 122.228 122.820 0.009 0.000 2.072 164 A HA 0.548 4.868 4.320 0.000 0.000 0.216 164 A C 1.525 179.120 177.584 0.018 0.000 1.156 164 A CA 0.874 52.918 52.037 0.011 0.000 0.701 164 A CB -0.858 18.147 19.000 0.010 0.000 0.816 164 A HN 1.011 nan 8.150 nan 0.000 0.458 165 A N 0.018 122.853 122.820 0.024 0.000 2.429 165 A HA 0.331 4.651 4.320 0.000 0.000 0.242 165 A C 0.534 178.137 177.584 0.031 0.000 1.088 165 A CA 0.480 52.539 52.037 0.037 0.000 0.784 165 A CB 0.181 19.212 19.000 0.051 0.000 1.038 165 A HN 0.305 nan 8.150 nan 0.000 0.501 166 D N -0.498 119.928 120.400 0.043 0.000 2.379 166 D HA 0.138 4.778 4.640 0.000 0.000 0.218 166 D C 0.133 176.454 176.300 0.035 0.000 1.006 166 D CA 0.861 54.882 54.000 0.035 0.000 0.893 166 D CB 0.405 41.230 40.800 0.042 0.000 1.019 166 D HN 0.688 nan 8.370 nan 0.000 0.503 167 E N 0.114 120.354 120.200 0.066 0.000 2.293 167 E HA 0.519 4.869 4.350 0.000 0.000 0.270 167 E C -1.344 175.305 176.600 0.081 0.000 0.879 167 E CA -0.639 55.798 56.400 0.063 0.000 0.756 167 E CB 3.404 33.221 29.700 0.195 0.000 1.208 167 E HN -0.287 nan 8.360 nan 0.000 0.428 168 V N 2.505 122.384 119.914 -0.058 0.000 2.577 168 V HA 0.430 4.550 4.120 0.000 0.000 0.303 168 V C -1.298 174.687 176.094 -0.181 0.000 1.042 168 V CA -0.840 61.454 62.300 -0.011 0.000 0.872 168 V CB 1.169 32.982 31.823 -0.017 0.000 0.998 168 V HN 0.631 nan 8.190 nan 0.000 0.423 169 W N 4.323 125.646 121.300 0.039 0.000 2.689 169 W HA 0.806 5.466 4.660 0.000 0.000 0.340 169 W C -0.647 175.853 176.519 -0.032 0.000 1.060 169 W CA -0.623 56.731 57.345 0.016 0.000 1.218 169 W CB 1.966 31.467 29.460 0.069 0.000 1.410 169 W HN 0.465 nan 8.180 nan 0.000 0.528 170 L N 3.373 124.693 121.223 0.162 0.000 2.356 170 L HA 0.782 5.122 4.340 0.000 0.000 0.277 170 L C -1.378 175.517 176.870 0.041 0.000 0.996 170 L CA -0.670 54.214 54.840 0.073 0.000 0.822 170 L CB 1.436 43.507 42.059 0.019 0.000 1.256 170 L HN 0.183 nan 8.230 nan 0.000 0.413 171 V N 5.634 125.555 119.914 0.011 0.000 2.384 171 V HA 0.573 4.693 4.120 0.000 0.000 0.287 171 V C -0.572 175.519 176.094 -0.004 0.000 1.020 171 V CA -0.576 61.706 62.300 -0.031 0.000 0.850 171 V CB 1.623 33.412 31.823 -0.056 0.000 0.987 171 V HN 0.605 nan 8.190 nan 0.000 0.436 172 V N 3.882 123.794 119.914 -0.003 0.000 2.447 172 V HA 0.563 4.683 4.120 0.000 0.000 0.292 172 V C 0.375 176.474 176.094 0.008 0.000 1.021 172 V CA 0.250 62.554 62.300 0.006 0.000 0.850 172 V CB 1.310 33.138 31.823 0.008 0.000 1.005 172 V HN 1.025 nan 8.190 nan 0.000 0.426 173 S N 4.760 120.466 115.700 0.010 0.000 3.641 173 S HA -0.160 4.310 4.470 0.000 0.000 0.346 173 S C 1.511 176.119 174.600 0.013 0.000 1.074 173 S CA 1.585 59.792 58.200 0.012 0.000 1.026 173 S CB -1.381 61.826 63.200 0.012 0.000 0.908 173 S HN 2.743 nan 8.310 nan 0.000 0.479 174 G N -0.404 108.404 108.800 0.012 0.000 2.336 174 G HA2 -0.287 3.673 3.960 0.000 0.000 0.233 174 G HA3 -0.287 3.673 3.960 0.000 0.000 0.233 174 G C 0.092 175.004 174.900 0.020 0.000 1.053 174 G CA 0.031 45.142 45.100 0.018 0.000 0.625 174 G HN 0.803 nan 8.290 nan 0.000 0.511 175 I N 2.584 123.165 120.570 0.018 0.000 2.371 175 I HA 0.520 4.690 4.170 0.000 0.000 0.290 175 I C 1.252 177.371 176.117 0.003 0.000 1.028 175 I CA -0.108 61.210 61.300 0.030 0.000 1.345 175 I CB 1.177 39.201 38.000 0.041 0.000 1.407 175 I HN 0.210 nan 8.210 nan 0.000 0.501 176 G N 5.217 114.018 108.800 0.002 0.000 2.420 176 G HA2 0.529 4.489 3.960 0.000 0.000 0.284 176 G HA3 0.529 4.489 3.960 0.000 0.000 0.284 176 G C -0.665 174.367 174.900 0.220 0.000 1.177 176 G CA -0.285 44.804 45.100 -0.018 0.000 0.841 176 G HN 0.412 nan 8.290 nan 0.000 0.527 177 V N 1.927 121.960 119.914 0.198 0.000 2.462 177 V HA 0.249 4.369 4.120 0.000 0.000 0.288 177 V C 0.122 176.071 176.094 -0.242 0.000 1.020 177 V CA -1.051 61.257 62.300 0.014 0.000 0.857 177 V CB 1.426 33.244 31.823 -0.009 0.000 1.013 177 V HN 0.844 nan 8.190 nan 0.000 0.431 178 K N 4.761 124.780 120.400 -0.634 0.000 2.351 178 K HA 0.245 4.565 4.320 0.000 0.000 0.287 178 K C 1.051 177.368 176.600 -0.472 0.000 1.068 178 K CA -0.018 55.669 56.287 -1.000 0.000 0.998 178 K CB 0.385 32.178 32.500 -1.179 0.000 0.968 178 K HN 0.849 nan 8.250 nan 0.000 0.464 179 I N 0.951 121.302 120.570 -0.364 0.000 3.783 179 I HA 0.193 4.363 4.170 0.000 0.000 0.310 179 I C 0.313 176.327 176.117 -0.171 0.000 1.274 179 I CA -0.166 61.012 61.300 -0.202 0.000 1.294 179 I CB 0.197 38.120 38.000 -0.128 0.000 1.051 179 I HN 0.369 nan 8.210 nan 0.000 0.435 180 K N 0.000 120.269 120.400 -0.218 0.000 2.780 180 K HA 0.000 4.320 4.320 0.000 0.000 0.191 180 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 180 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543