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 2nr6_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKASQIVS TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASYRYTGVPD RFTGSGSGTD FTFTISSVQA EDLAVYYcQQ HYNSPQTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 2.286 122.869 120.570 0.021 0.000 2.342 2 I HA 0.257 4.428 4.170 0.002 0.000 0.291 2 I C 0.270 176.397 176.117 0.016 0.000 1.010 2 I CA -0.733 60.579 61.300 0.020 0.000 1.308 2 I CB 1.576 39.587 38.000 0.019 0.000 1.400 2 I HN 0.060 nan 8.210 nan 0.000 0.488 3 V N 7.289 127.216 119.914 0.022 0.000 2.370 3 V HA 0.347 4.468 4.120 0.002 0.000 0.279 3 V C 0.248 176.358 176.094 0.026 0.000 1.029 3 V CA -0.582 61.734 62.300 0.028 0.000 0.870 3 V CB 1.390 33.233 31.823 0.032 0.000 0.984 3 V HN 0.580 nan 8.190 nan 0.000 0.451 4 M N 4.917 124.532 119.600 0.025 0.000 2.055 4 M HA 0.353 4.834 4.480 0.002 0.000 0.347 4 M C 0.064 176.396 176.300 0.052 0.000 1.123 4 M CA -0.188 55.124 55.300 0.022 0.000 1.035 4 M CB 1.123 33.707 32.600 -0.027 0.000 1.484 4 M HN 0.756 nan 8.290 nan 0.000 0.428 5 T N 1.032 115.622 114.554 0.061 0.000 2.771 5 T HA 0.586 4.937 4.350 0.002 0.000 0.281 5 T C -0.238 174.514 174.700 0.087 0.000 0.982 5 T CA -0.798 61.342 62.100 0.067 0.000 0.978 5 T CB 2.029 70.928 68.868 0.051 0.000 0.930 5 T HN 0.603 nan 8.240 nan 0.000 0.447 6 Q N 1.682 121.539 119.800 0.095 0.000 2.241 6 Q HA 0.394 4.735 4.340 0.002 0.000 0.254 6 Q C 1.341 177.400 176.000 0.097 0.000 0.917 6 Q CA -0.506 55.380 55.803 0.138 0.000 0.919 6 Q CB 1.616 30.449 28.738 0.160 0.000 1.237 6 Q HN 0.874 nan 8.270 nan 0.000 0.434 7 S N 2.231 118.004 115.700 0.122 0.000 2.393 7 S HA -0.208 4.263 4.470 0.002 0.000 0.235 7 S C -0.086 174.368 174.600 -0.243 0.000 1.061 7 S CA 1.709 59.895 58.200 -0.022 0.000 1.129 7 S CB -0.103 63.180 63.200 0.138 0.000 1.011 7 S HN 0.639 nan 8.310 nan 0.000 0.436 8 H N -1.230 117.858 119.070 0.030 0.000 2.690 8 H HA 0.490 5.047 4.556 0.002 0.000 0.368 8 H C 0.487 175.809 175.328 -0.010 0.000 1.150 8 H CA -0.583 55.444 56.048 -0.035 0.000 1.174 8 H CB 1.582 31.314 29.762 -0.049 0.000 1.684 8 H HN 0.079 nan 8.280 nan 0.000 0.538 9 K N 1.515 121.944 120.400 0.048 0.000 2.186 9 K HA 0.095 4.416 4.320 0.002 0.000 0.202 9 K C -0.675 176.077 176.600 0.253 0.000 1.052 9 K CA 0.755 57.114 56.287 0.119 0.000 0.965 9 K CB 0.441 33.020 32.500 0.133 0.000 0.746 9 K HN 0.462 nan 8.250 nan 0.000 0.457 10 F N -0.456 119.573 119.950 0.132 0.000 2.678 10 F HA 0.432 4.960 4.527 0.002 0.000 0.308 10 F C -1.143 174.711 175.800 0.091 0.000 1.118 10 F CA -1.428 56.634 58.000 0.104 0.000 0.959 10 F CB 0.988 40.036 39.000 0.081 0.000 1.305 10 F HN -0.137 nan 8.300 nan 0.000 0.443 11 M N 1.835 121.562 119.600 0.212 0.000 2.569 11 M HA 0.844 5.325 4.480 0.002 0.000 0.279 11 M C -1.729 174.654 176.300 0.138 0.000 1.253 11 M CA -0.608 54.729 55.300 0.061 0.000 0.867 11 M CB 2.444 34.897 32.600 -0.245 0.000 1.727 11 M HN 0.949 nan 8.290 nan 0.000 0.467 12 S N 0.502 116.267 115.700 0.107 0.000 2.566 12 S HA 0.927 5.398 4.470 0.002 0.000 0.298 12 S C -0.711 173.923 174.600 0.056 0.000 1.083 12 S CA -0.481 57.791 58.200 0.121 0.000 0.978 12 S CB 2.274 65.587 63.200 0.188 0.000 1.073 12 S HN 1.051 nan 8.310 nan 0.000 0.491 13 T N 0.572 115.154 114.554 0.045 0.000 2.957 13 T HA 0.576 4.927 4.350 0.002 0.000 0.336 13 T C -0.771 173.926 174.700 -0.004 0.000 1.462 13 T CA -0.423 61.682 62.100 0.007 0.000 1.073 13 T CB 1.205 70.054 68.868 -0.032 0.000 1.319 13 T HN 1.181 nan 8.240 nan 0.000 0.485 14 S N 2.019 117.711 115.700 -0.013 0.000 2.652 14 S HA 0.663 5.134 4.470 0.002 0.000 0.270 14 S C 0.277 174.851 174.600 -0.043 0.000 1.243 14 S CA -0.839 57.342 58.200 -0.032 0.000 0.999 14 S CB 0.891 64.079 63.200 -0.019 0.000 0.973 14 S HN 0.740 nan 8.310 nan 0.000 0.544 15 V N 2.004 121.888 119.914 -0.050 0.000 2.617 15 V HA 0.435 4.556 4.120 0.002 0.000 0.304 15 V C 1.650 177.714 176.094 -0.050 0.000 1.040 15 V CA 1.244 63.513 62.300 -0.051 0.000 1.149 15 V CB -0.497 31.297 31.823 -0.048 0.000 0.914 15 V HN 1.459 nan 8.190 nan 0.000 0.487 16 G N 3.352 112.115 108.800 -0.062 0.000 2.213 16 G HA2 -0.178 3.783 3.960 0.002 0.000 0.236 16 G HA3 -0.178 3.783 3.960 0.002 0.000 0.236 16 G C -0.040 174.815 174.900 -0.074 0.000 0.991 16 G CA 0.019 45.081 45.100 -0.065 0.000 0.629 16 G HN 0.656 nan 8.290 nan 0.000 0.517 17 D N 0.428 120.784 120.400 -0.073 0.000 2.313 17 D HA 0.423 5.064 4.640 0.002 0.000 0.247 17 D C 0.771 177.006 176.300 -0.108 0.000 1.094 17 D CA -0.299 53.655 54.000 -0.077 0.000 0.925 17 D CB 1.092 41.855 40.800 -0.061 0.000 1.188 17 D HN 0.433 nan 8.370 nan 0.000 0.430 18 R N 0.917 121.350 120.500 -0.111 0.000 2.340 18 R HA 0.416 4.757 4.340 0.002 0.000 0.300 18 R C -1.142 175.072 176.300 -0.144 0.000 1.069 18 R CA -0.324 55.691 56.100 -0.143 0.000 0.984 18 R CB 0.619 30.842 30.300 -0.128 0.000 1.003 18 R HN 0.184 nan 8.270 nan 0.000 0.459 19 V N 3.700 123.500 119.914 -0.189 0.000 2.841 19 V HA 0.578 4.699 4.120 0.002 0.000 0.310 19 V C -1.384 174.567 176.094 -0.239 0.000 1.090 19 V CA -0.269 61.918 62.300 -0.187 0.000 0.930 19 V CB 2.512 34.232 31.823 -0.172 0.000 1.014 19 V HN 1.043 nan 8.190 nan 0.000 0.425 20 S N 5.755 121.339 115.700 -0.193 0.000 2.546 20 S HA 0.763 5.234 4.470 0.002 0.000 0.272 20 S C -1.213 173.338 174.600 -0.082 0.000 1.140 20 S CA -0.690 57.396 58.200 -0.190 0.000 0.920 20 S CB 1.593 64.693 63.200 -0.167 0.000 1.083 20 S HN 0.543 nan 8.310 nan 0.000 0.476 21 I N 2.723 123.269 120.570 -0.040 0.000 2.493 21 I HA 0.565 4.736 4.170 0.002 0.000 0.298 21 I C 0.345 176.568 176.117 0.176 0.000 0.998 21 I CA -0.561 60.813 61.300 0.124 0.000 1.137 21 I CB 2.478 40.581 38.000 0.172 0.000 1.310 21 I HN 0.911 nan 8.210 nan 0.000 0.445 22 T N 1.572 116.293 114.554 0.278 0.000 2.918 22 T HA 0.622 4.973 4.350 0.002 0.000 0.286 22 T C -0.763 174.186 174.700 0.414 0.000 1.026 22 T CA -0.725 61.570 62.100 0.324 0.000 1.031 22 T CB 1.809 70.791 68.868 0.191 0.000 1.046 22 T HN 0.684 nan 8.240 nan 0.000 0.479 23 c N 1.840 120.721 118.600 0.468 0.000 2.712 23 c HA 0.872 5.443 4.570 0.002 0.000 0.308 23 c C -0.951 173.314 174.090 0.292 0.000 1.201 23 c CA -0.608 55.928 56.329 0.346 0.000 1.554 23 c CB 1.067 43.731 42.510 0.257 0.000 2.117 23 c HN 1.226 nan 8.230 nan 0.000 0.480 24 K N 2.978 123.493 120.400 0.192 0.000 2.443 24 K HA 0.777 5.098 4.320 0.002 0.000 0.252 24 K C -0.865 175.811 176.600 0.126 0.000 0.933 24 K CA -0.191 56.192 56.287 0.160 0.000 0.792 24 K CB 1.759 34.315 32.500 0.092 0.000 1.185 24 K HN 0.918 nan 8.250 nan 0.000 0.425 25 A N 1.972 124.877 122.820 0.142 0.000 2.306 25 A HA 0.390 4.711 4.320 0.002 0.000 0.330 25 A C 0.578 178.195 177.584 0.056 0.000 1.146 25 A CA -0.528 51.564 52.037 0.092 0.000 0.827 25 A CB 1.140 20.209 19.000 0.115 0.000 1.178 25 A HN 0.870 nan 8.150 nan 0.000 0.490 26 S N 0.515 116.239 115.700 0.039 0.000 2.368 26 S HA -0.082 4.389 4.470 0.002 0.000 0.225 26 S C 0.751 175.366 174.600 0.025 0.000 1.030 26 S CA 1.307 59.525 58.200 0.029 0.000 0.999 26 S CB -0.206 63.010 63.200 0.027 0.000 0.844 26 S HN 0.760 nan 8.310 nan 0.000 0.459 27 Q N -0.738 119.078 119.800 0.026 0.000 2.484 27 Q HA 0.531 4.872 4.340 0.002 0.000 0.285 27 Q C -0.926 175.073 176.000 -0.002 0.000 1.097 27 Q CA -0.759 55.055 55.803 0.019 0.000 0.802 27 Q CB 1.872 30.630 28.738 0.034 0.000 1.444 27 Q HN 0.171 nan 8.270 nan 0.000 0.429 28 I N 1.450 122.005 120.570 -0.024 0.000 2.821 28 I HA -0.161 4.010 4.170 0.002 0.000 0.294 28 I C 0.352 176.323 176.117 -0.243 0.000 1.210 28 I CA 0.590 61.836 61.300 -0.090 0.000 1.430 28 I CB 0.445 38.401 38.000 -0.073 0.000 1.356 28 I HN 0.455 nan 8.210 nan 0.000 0.563 29 V N 4.915 124.632 119.914 -0.328 0.000 3.398 29 V HA 0.001 4.122 4.120 0.002 0.000 0.298 29 V C 0.749 176.355 176.094 -0.814 0.000 1.496 29 V CA 0.954 62.877 62.300 -0.630 0.000 1.044 29 V CB 0.351 32.061 31.823 -0.188 0.000 0.880 29 V HN 1.079 nan 8.190 nan 0.000 0.443 30 S N 1.070 116.505 115.700 -0.442 0.000 4.116 30 S HA -0.366 4.105 4.470 0.002 0.000 0.623 30 S C 1.397 176.046 174.600 0.082 0.000 1.933 30 S CA 2.386 60.475 58.200 -0.185 0.000 4.224 30 S CB -1.385 61.698 63.200 -0.194 0.000 0.208 30 S HN 0.830 nan 8.310 nan 0.000 0.527 31 T N 0.512 115.118 114.554 0.086 0.000 3.145 31 T HA 0.656 5.007 4.350 0.002 0.000 0.281 31 T C 0.137 174.867 174.700 0.050 0.000 1.003 31 T CA 1.023 63.231 62.100 0.181 0.000 0.901 31 T CB -0.221 68.767 68.868 0.200 0.000 1.112 31 T HN 1.318 nan 8.240 nan 0.000 0.535 32 A N 1.694 124.460 122.820 -0.090 0.000 3.063 32 A HA 0.615 4.936 4.320 0.002 0.000 0.263 32 A C -0.205 176.981 177.584 -0.663 0.000 1.736 32 A CA -0.205 51.593 52.037 -0.398 0.000 1.408 32 A CB -0.629 18.194 19.000 -0.295 0.000 1.108 32 A HN 0.410 nan 8.150 nan 0.000 0.621 33 V N 0.450 120.150 119.914 -0.356 0.000 2.760 33 V HA 0.755 4.876 4.120 0.002 0.000 0.309 33 V C 0.068 176.101 176.094 -0.101 0.000 1.077 33 V CA -0.185 61.881 62.300 -0.390 0.000 0.910 33 V CB 1.881 33.154 31.823 -0.916 0.000 1.008 33 V HN 0.876 nan 8.190 nan 0.000 0.424 34 A N 3.475 126.210 122.820 -0.143 0.000 2.413 34 A HA 0.915 5.236 4.320 0.002 0.000 0.307 34 A C -1.955 175.371 177.584 -0.430 0.000 1.087 34 A CA -0.563 51.365 52.037 -0.181 0.000 0.750 34 A CB 1.301 20.172 19.000 -0.214 0.000 1.296 34 A HN 0.793 nan 8.150 nan 0.000 0.423 35 W N 0.761 121.875 121.300 -0.310 0.000 2.471 35 W HA 0.643 5.304 4.660 0.001 0.000 0.318 35 W C -1.174 175.085 176.519 -0.433 0.000 1.034 35 W CA 0.111 57.304 57.345 -0.254 0.000 1.224 35 W CB 1.336 30.685 29.460 -0.185 0.000 1.335 35 W HN 0.603 nan 8.180 nan 0.000 0.452 36 Y N 1.243 121.679 120.300 0.227 0.000 2.509 36 Y HA 0.410 4.961 4.550 0.002 0.000 0.341 36 Y C 0.042 175.977 175.900 0.058 0.000 1.038 36 Y CA -1.396 56.773 58.100 0.116 0.000 1.089 36 Y CB 1.846 40.363 38.460 0.095 0.000 1.241 36 Y HN 0.285 nan 8.280 nan 0.000 0.468 37 Q N 2.678 122.512 119.800 0.056 0.000 2.333 37 Q HA 0.304 4.645 4.340 0.002 0.000 0.268 37 Q C -1.494 174.419 176.000 -0.146 0.000 1.007 37 Q CA -0.820 54.826 55.803 -0.262 0.000 0.810 37 Q CB 1.589 30.117 28.738 -0.350 0.000 1.264 37 Q HN 0.817 nan 8.270 nan 0.000 0.452 38 Q N 4.276 123.996 119.800 -0.134 0.000 2.413 38 Q HA 0.298 4.639 4.340 0.002 0.000 0.258 38 Q C -1.160 174.800 176.000 -0.067 0.000 1.037 38 Q CA -0.425 55.347 55.803 -0.051 0.000 0.764 38 Q CB 1.037 29.800 28.738 0.042 0.000 1.217 38 Q HN 0.481 nan 8.270 nan 0.000 0.490 39 K N 3.926 124.288 120.400 -0.063 0.000 2.295 39 K HA 0.240 4.561 4.320 0.002 0.000 0.270 39 K C -2.237 174.356 176.600 -0.011 0.000 1.011 39 K CA -1.582 54.687 56.287 -0.031 0.000 0.953 39 K CB 0.416 32.904 32.500 -0.020 0.000 0.956 39 K HN 0.469 nan 8.250 nan 0.000 0.477 40 P HA -0.092 nan 4.420 nan 0.000 0.261 40 P C 0.488 177.790 177.300 0.003 0.000 1.183 40 P CA 0.741 63.848 63.100 0.012 0.000 0.761 40 P CB 0.440 32.154 31.700 0.023 0.000 0.785 41 G N 2.063 110.863 108.800 -0.001 0.000 2.184 41 G HA2 -0.240 3.721 3.960 0.002 0.000 0.264 41 G HA3 -0.240 3.721 3.960 0.002 0.000 0.264 41 G C 0.085 174.974 174.900 -0.019 0.000 0.975 41 G CA -0.037 45.058 45.100 -0.008 0.000 0.642 41 G HN 0.608 nan 8.290 nan 0.000 0.536 42 Q N 0.048 119.834 119.800 -0.024 0.000 2.306 42 Q HA 0.644 4.985 4.340 0.002 0.000 0.269 42 Q C 0.574 176.542 176.000 -0.053 0.000 1.053 42 Q CA -0.157 55.626 55.803 -0.034 0.000 0.879 42 Q CB 1.605 30.327 28.738 -0.028 0.000 1.344 42 Q HN 0.532 nan 8.270 nan 0.000 0.464 43 S N 0.257 115.920 115.700 -0.062 0.000 2.614 43 S HA 0.412 4.883 4.470 0.002 0.000 0.265 43 S C -2.456 172.088 174.600 -0.093 0.000 1.303 43 S CA -1.248 56.897 58.200 -0.092 0.000 1.000 43 S CB 0.225 63.373 63.200 -0.088 0.000 0.935 43 S HN 0.276 nan 8.310 nan 0.000 0.551 44 P HA 0.305 nan 4.420 nan 0.000 0.271 44 P C -0.962 176.327 177.300 -0.018 0.000 1.216 44 P CA -0.211 62.829 63.100 -0.101 0.000 0.771 44 P CB 0.258 31.809 31.700 -0.249 0.000 0.864 45 K N 2.668 123.087 120.400 0.032 0.000 2.358 45 K HA 0.346 4.667 4.320 0.002 0.000 0.260 45 K C -0.380 176.266 176.600 0.077 0.000 0.956 45 K CA -0.874 55.434 56.287 0.035 0.000 0.834 45 K CB 1.138 33.630 32.500 -0.014 0.000 1.102 45 K HN 0.422 nan 8.250 nan 0.000 0.431 46 L N 5.838 127.100 121.223 0.065 0.000 2.499 46 L HA 0.007 4.348 4.340 0.002 0.000 0.273 46 L C 0.043 176.853 176.870 -0.099 0.000 1.195 46 L CA 0.818 55.601 54.840 -0.094 0.000 0.882 46 L CB 0.344 42.252 42.059 -0.252 0.000 1.133 46 L HN 0.848 nan 8.230 nan 0.000 0.483 47 L N 5.377 126.561 121.223 -0.065 0.000 2.588 47 L HA 0.274 4.615 4.340 0.002 0.000 0.194 47 L C 0.008 177.002 176.870 0.208 0.000 1.070 47 L CA -0.024 54.856 54.840 0.066 0.000 0.852 47 L CB 0.414 42.496 42.059 0.038 0.000 1.199 47 L HN 0.447 nan 8.230 nan 0.000 0.486 48 I N 0.692 121.388 120.570 0.209 0.000 2.436 48 I HA 0.263 4.434 4.170 0.002 0.000 0.289 48 I C -0.808 175.450 176.117 0.235 0.000 1.010 48 I CA -0.647 60.814 61.300 0.269 0.000 1.098 48 I CB 1.249 39.476 38.000 0.377 0.000 1.266 48 I HN 0.059 nan 8.210 nan 0.000 0.434 49 Y N 2.526 122.950 120.300 0.207 0.000 2.528 49 Y HA 0.570 5.121 4.550 0.001 0.000 0.335 49 Y C 0.954 177.043 175.900 0.315 0.000 1.093 49 Y CA -1.446 56.760 58.100 0.177 0.000 1.134 49 Y CB 1.179 39.715 38.460 0.127 0.000 1.253 49 Y HN 0.647 nan 8.280 nan 0.000 0.478 50 S N 1.604 117.561 115.700 0.428 0.000 3.447 50 S HA -0.154 4.317 4.470 0.002 0.000 0.371 50 S C 0.994 175.776 174.600 0.304 0.000 0.951 50 S CA 1.383 59.809 58.200 0.377 0.000 1.269 50 S CB -1.658 61.803 63.200 0.435 0.000 0.919 50 S HN 2.448 nan 8.310 nan 0.000 0.516 51 A N 0.129 123.080 122.820 0.218 0.000 1.467 51 A HA -0.327 3.994 4.320 0.002 0.000 0.224 51 A C 1.581 179.289 177.584 0.207 0.000 0.387 51 A CA 2.336 54.527 52.037 0.256 0.000 1.098 51 A CB -2.438 16.752 19.000 0.317 0.000 1.464 51 A HN 2.249 nan 8.150 nan 0.000 0.719 52 S N -2.358 113.343 115.700 0.002 0.000 2.900 52 S HA 0.578 5.050 4.470 0.002 0.000 0.253 52 S C -0.194 174.163 174.600 -0.405 0.000 1.029 52 S CA 0.157 58.244 58.200 -0.189 0.000 1.096 52 S CB -0.002 63.030 63.200 -0.281 0.000 1.067 52 S HN 0.796 nan 8.310 nan 0.000 0.610 53 Y N 2.232 122.401 120.300 -0.219 0.000 2.335 53 Y HA 0.551 5.102 4.550 0.001 0.000 0.339 53 Y C 0.516 176.226 175.900 -0.317 0.000 0.987 53 Y CA -1.029 56.810 58.100 -0.435 0.000 1.140 53 Y CB 0.881 38.717 38.460 -1.042 0.000 1.173 53 Y HN 0.134 nan 8.280 nan 0.000 0.486 54 R N 3.165 123.697 120.500 0.054 0.000 2.316 54 R HA 0.106 4.447 4.340 0.002 0.000 0.314 54 R C -0.908 175.587 176.300 0.324 0.000 1.069 54 R CA -0.368 55.842 56.100 0.183 0.000 0.959 54 R CB 0.178 30.570 30.300 0.155 0.000 0.987 54 R HN 0.708 nan 8.270 nan 0.000 0.446 55 Y N 3.418 123.901 120.300 0.305 0.000 2.480 55 Y HA -0.011 4.541 4.550 0.003 0.000 0.338 55 Y C 0.531 176.550 175.900 0.199 0.000 1.220 55 Y CA 0.577 58.881 58.100 0.341 0.000 1.430 55 Y CB 0.801 39.416 38.460 0.258 0.000 1.311 55 Y HN 0.700 nan 8.280 nan 0.000 0.575 56 T N 3.725 117.991 114.554 -0.479 0.000 2.905 56 T HA 0.334 4.686 4.350 0.002 0.000 0.299 56 T C 1.099 175.698 174.700 -0.168 0.000 1.024 56 T CA 0.999 62.903 62.100 -0.327 0.000 1.151 56 T CB -0.429 68.199 68.868 -0.400 0.000 0.987 56 T HN 1.438 nan 8.240 nan 0.000 0.535 57 G N 3.065 111.855 108.800 -0.015 0.000 2.317 57 G HA2 -0.245 3.716 3.960 0.002 0.000 0.227 57 G HA3 -0.245 3.716 3.960 0.002 0.000 0.227 57 G C 0.221 175.189 174.900 0.113 0.000 1.042 57 G CA -0.113 45.021 45.100 0.056 0.000 0.623 57 G HN 1.171 nan 8.290 nan 0.000 0.509 58 V N 4.178 124.185 119.914 0.155 0.000 2.540 58 V HA 0.318 4.439 4.120 0.002 0.000 0.297 58 V C -0.974 175.261 176.094 0.235 0.000 1.024 58 V CA -0.330 62.080 62.300 0.183 0.000 1.105 58 V CB 0.744 32.686 31.823 0.199 0.000 0.938 58 V HN 0.303 nan 8.190 nan 0.000 0.482 59 P HA 0.074 nan 4.420 nan 0.000 0.269 59 P C 0.629 178.080 177.300 0.252 0.000 1.217 59 P CA -0.234 63.038 63.100 0.287 0.000 0.783 59 P CB 0.507 32.415 31.700 0.348 0.000 0.898 60 D N 0.950 121.414 120.400 0.107 0.000 2.221 60 D HA -0.155 4.486 4.640 0.002 0.000 0.204 60 D C 1.756 178.034 176.300 -0.038 0.000 0.982 60 D CA 1.269 55.291 54.000 0.037 0.000 0.857 60 D CB -0.060 40.741 40.800 0.001 0.000 0.934 60 D HN 0.417 nan 8.370 nan 0.000 0.475 61 R N -0.027 120.385 120.500 -0.146 0.000 2.091 61 R HA -0.086 4.255 4.340 0.002 0.000 0.238 61 R C 0.730 176.777 176.300 -0.421 0.000 1.136 61 R CA 0.543 56.420 56.100 -0.371 0.000 0.959 61 R CB -0.540 29.376 30.300 -0.639 0.000 0.856 61 R HN 0.117 nan 8.270 nan 0.000 0.437 62 F N 1.818 121.724 119.950 -0.074 0.000 2.467 62 F HA 0.198 4.726 4.527 0.001 0.000 0.362 62 F C 0.867 176.596 175.800 -0.119 0.000 1.090 62 F CA -0.151 57.778 58.000 -0.119 0.000 1.202 62 F CB 0.961 40.049 39.000 0.147 0.000 1.113 62 F HN -0.002 nan 8.300 nan 0.000 0.541 63 T N 0.155 114.634 114.554 -0.125 0.000 2.894 63 T HA 0.840 5.191 4.350 0.002 0.000 0.309 63 T C -0.505 174.114 174.700 -0.135 0.000 1.208 63 T CA -0.874 61.175 62.100 -0.085 0.000 1.016 63 T CB 1.702 70.497 68.868 -0.122 0.000 1.192 63 T HN 0.828 nan 8.240 nan 0.000 0.491 64 G N 0.146 108.934 108.800 -0.020 0.000 2.569 64 G HA2 0.789 4.750 3.960 0.002 0.000 0.300 64 G HA3 0.789 4.750 3.960 0.002 0.000 0.300 64 G C -0.760 174.163 174.900 0.038 0.000 1.269 64 G CA -0.413 44.710 45.100 0.037 0.000 0.959 64 G HN 1.627 nan 8.290 nan 0.000 0.478 65 S N -1.505 114.266 115.700 0.119 0.000 2.643 65 S HA 0.915 5.386 4.470 0.002 0.000 0.270 65 S C -0.208 174.504 174.600 0.187 0.000 1.166 65 S CA 0.310 58.563 58.200 0.090 0.000 0.815 65 S CB 1.473 64.675 63.200 0.003 0.000 1.139 65 S HN 2.747 nan 8.310 nan 0.000 0.472 66 G N 0.045 108.890 108.800 0.076 0.000 2.539 66 G HA2 0.462 4.423 3.960 0.002 0.000 0.686 66 G HA3 0.462 4.423 3.960 0.002 0.000 0.686 66 G C -0.564 174.272 174.900 -0.107 0.000 1.258 66 G CA 0.082 45.136 45.100 -0.077 0.000 0.846 66 G HN 2.403 nan 8.290 nan 0.000 0.647 67 S N -0.430 115.024 115.700 -0.411 0.000 2.565 67 S HA 0.998 5.469 4.470 0.002 0.000 0.269 67 S C 0.983 175.338 174.600 -0.410 0.000 1.153 67 S CA 0.711 58.766 58.200 -0.243 0.000 0.835 67 S CB 1.471 64.639 63.200 -0.054 0.000 1.122 67 S HN 3.092 nan 8.310 nan 0.000 0.462 68 G N 1.603 110.294 108.800 -0.182 0.000 3.487 68 G HA2 -0.315 3.646 3.960 0.002 0.000 0.295 68 G HA3 -0.315 3.646 3.960 0.002 0.000 0.295 68 G C 0.788 175.614 174.900 -0.123 0.000 1.454 68 G CA 1.333 46.339 45.100 -0.156 0.000 1.039 68 G HN 2.206 nan 8.290 nan 0.000 0.624 69 T N -2.446 111.958 114.554 -0.251 0.000 3.009 69 T HA 0.401 4.752 4.350 0.002 0.000 0.267 69 T C -0.170 174.417 174.700 -0.188 0.000 0.942 69 T CA 0.909 62.961 62.100 -0.079 0.000 0.883 69 T CB 0.865 69.714 68.868 -0.032 0.000 1.192 69 T HN 0.459 nan 8.240 nan 0.000 0.524 70 D N 1.377 121.454 120.400 -0.538 0.000 2.414 70 D HA 0.543 5.184 4.640 0.002 0.000 0.232 70 D C -1.315 174.620 176.300 -0.608 0.000 1.070 70 D CA -0.254 53.528 54.000 -0.363 0.000 0.839 70 D CB 1.236 41.916 40.800 -0.201 0.000 1.079 70 D HN 0.248 nan 8.370 nan 0.000 0.521 71 F N 0.242 120.275 119.950 0.137 0.000 2.563 71 F HA 0.436 4.964 4.527 0.001 0.000 0.316 71 F C 0.583 176.584 175.800 0.335 0.000 1.076 71 F CA -0.663 57.481 58.000 0.240 0.000 0.921 71 F CB 2.274 41.446 39.000 0.286 0.000 1.209 71 F HN -0.120 nan 8.300 nan 0.000 0.462 72 T N 2.669 117.494 114.554 0.452 0.000 2.879 72 T HA 0.399 4.750 4.350 0.002 0.000 0.290 72 T C -1.567 173.129 174.700 -0.005 0.000 0.993 72 T CA -0.460 61.768 62.100 0.212 0.000 0.975 72 T CB 1.075 69.979 68.868 0.059 0.000 0.981 72 T HN 0.384 nan 8.240 nan 0.000 0.439 73 F N 2.993 122.581 119.950 -0.603 0.000 2.436 73 F HA 0.682 5.210 4.527 0.001 0.000 0.340 73 F C 0.025 175.519 175.800 -0.509 0.000 1.113 73 F CA -0.366 57.054 58.000 -0.966 0.000 1.022 73 F CB 1.553 39.337 39.000 -2.027 0.000 1.128 73 F HN 0.499 nan 8.300 nan 0.000 0.466 74 T N 7.430 121.306 114.554 -1.130 0.000 2.991 74 T HA 0.584 4.935 4.350 0.002 0.000 0.303 74 T C -1.041 173.132 174.700 -0.878 0.000 1.015 74 T CA -0.549 61.070 62.100 -0.802 0.000 1.007 74 T CB 0.561 69.176 68.868 -0.422 0.000 1.034 74 T HN 0.513 nan 8.240 nan 0.000 0.446 75 I N 5.040 125.184 120.570 -0.709 0.000 2.312 75 I HA 0.247 4.418 4.170 0.002 0.000 0.290 75 I C 1.666 177.542 176.117 -0.400 0.000 1.008 75 I CA -0.638 60.308 61.300 -0.590 0.000 1.226 75 I CB 1.851 39.536 38.000 -0.526 0.000 1.371 75 I HN 0.851 nan 8.210 nan 0.000 0.468 76 S N 2.779 118.267 115.700 -0.353 0.000 2.428 76 S HA -0.046 4.425 4.470 0.002 0.000 0.230 76 S C 0.887 175.364 174.600 -0.206 0.000 1.014 76 S CA 0.358 58.412 58.200 -0.244 0.000 0.957 76 S CB 0.081 63.160 63.200 -0.202 0.000 0.784 76 S HN 0.599 nan 8.310 nan 0.000 0.499 77 S N 0.783 116.342 115.700 -0.234 0.000 2.446 77 S HA 0.444 4.915 4.470 0.002 0.000 0.230 77 S C -0.785 173.700 174.600 -0.191 0.000 1.051 77 S CA -0.718 57.376 58.200 -0.178 0.000 1.113 77 S CB 0.865 63.982 63.200 -0.138 0.000 1.184 77 S HN 0.219 nan 8.310 nan 0.000 0.435 78 V N 5.204 125.021 119.914 -0.162 0.000 2.655 78 V HA 0.262 4.383 4.120 0.002 0.000 0.300 78 V C 0.555 176.600 176.094 -0.082 0.000 1.044 78 V CA 0.342 62.564 62.300 -0.129 0.000 1.095 78 V CB 1.098 32.866 31.823 -0.091 0.000 0.952 78 V HN 0.831 nan 8.190 nan 0.000 0.485 79 Q N 2.093 121.864 119.800 -0.049 0.000 2.378 79 Q HA 0.634 4.975 4.340 0.002 0.000 0.276 79 Q C 1.169 177.174 176.000 0.008 0.000 1.083 79 Q CA -0.268 55.524 55.803 -0.018 0.000 0.856 79 Q CB 1.790 30.526 28.738 -0.004 0.000 1.383 79 Q HN 0.751 nan 8.270 nan 0.000 0.458 80 A N 1.053 123.871 122.820 -0.003 0.000 1.908 80 A HA -0.228 4.093 4.320 0.002 0.000 0.218 80 A C 1.631 179.223 177.584 0.014 0.000 1.181 80 A CA 2.116 54.146 52.037 -0.012 0.000 0.627 80 A CB -0.496 18.487 19.000 -0.028 0.000 0.818 80 A HN 0.824 nan 8.150 nan 0.000 0.445 81 E N -0.079 120.147 120.200 0.043 0.000 2.482 81 E HA -0.130 4.221 4.350 0.002 0.000 0.196 81 E C -0.034 176.638 176.600 0.121 0.000 1.047 81 E CA 0.910 57.348 56.400 0.064 0.000 0.869 81 E CB -0.492 29.247 29.700 0.066 0.000 0.836 81 E HN 0.467 nan 8.360 nan 0.000 0.520 82 D N 1.746 122.244 120.400 0.163 0.000 2.392 82 D HA -0.010 4.631 4.640 0.002 0.000 0.228 82 D C 0.628 177.106 176.300 0.297 0.000 1.003 82 D CA 0.265 54.438 54.000 0.289 0.000 0.917 82 D CB -0.403 40.563 40.800 0.278 0.000 0.890 82 D HN 0.354 nan 8.370 nan 0.000 0.532 83 L N -1.047 120.280 121.223 0.173 0.000 2.433 83 L HA 0.541 4.882 4.340 0.002 0.000 0.275 83 L C -0.083 176.865 176.870 0.130 0.000 1.128 83 L CA -0.283 54.651 54.840 0.156 0.000 0.875 83 L CB 0.782 42.883 42.059 0.070 0.000 1.171 83 L HN -0.115 nan 8.230 nan 0.000 0.463 84 A N 2.889 125.806 122.820 0.162 0.000 2.522 84 A HA 0.672 4.993 4.320 0.002 0.000 0.291 84 A C -1.124 176.466 177.584 0.011 0.000 1.039 84 A CA -0.570 51.464 52.037 -0.006 0.000 0.643 84 A CB 0.624 19.490 19.000 -0.223 0.000 1.310 84 A HN 0.565 nan 8.150 nan 0.000 0.436 85 V N 0.822 120.699 119.914 -0.062 0.000 2.509 85 V HA 0.469 4.590 4.120 0.002 0.000 0.284 85 V C -0.925 175.057 176.094 -0.187 0.000 1.047 85 V CA 0.071 62.352 62.300 -0.032 0.000 0.952 85 V CB 0.625 32.442 31.823 -0.009 0.000 0.988 85 V HN 0.670 nan 8.190 nan 0.000 0.469 86 Y N 3.504 123.761 120.300 -0.072 0.000 2.393 86 Y HA 0.649 5.199 4.550 0.001 0.000 0.341 86 Y C -0.621 175.254 175.900 -0.041 0.000 0.988 86 Y CA -0.608 57.506 58.100 0.023 0.000 1.078 86 Y CB 1.768 40.224 38.460 -0.005 0.000 1.203 86 Y HN 0.526 nan 8.280 nan 0.000 0.453 87 Y N 1.590 122.102 120.300 0.353 0.000 2.391 87 Y HA 0.482 5.033 4.550 0.002 0.000 0.341 87 Y C 0.044 175.986 175.900 0.070 0.000 0.965 87 Y CA -1.588 56.675 58.100 0.271 0.000 1.067 87 Y CB 1.210 39.837 38.460 0.279 0.000 1.199 87 Y HN 0.722 nan 8.280 nan 0.000 0.450 88 c N 1.770 120.207 118.600 -0.271 0.000 2.534 88 c HA 0.729 5.300 4.570 0.002 0.000 0.385 88 c C -0.261 173.637 174.090 -0.320 0.000 1.264 88 c CA -0.632 55.128 56.329 -0.949 0.000 2.342 88 c CB 0.833 42.563 42.510 -1.300 0.000 2.564 88 c HN 0.899 nan 8.230 nan 0.000 0.603 89 Q N 1.286 120.844 119.800 -0.403 0.000 2.345 89 Q HA 0.501 4.842 4.340 0.002 0.000 0.275 89 Q C -1.504 174.294 176.000 -0.335 0.000 1.063 89 Q CA -0.179 55.411 55.803 -0.355 0.000 0.819 89 Q CB 2.147 30.707 28.738 -0.297 0.000 1.356 89 Q HN 0.936 nan 8.270 nan 0.000 0.418 90 Q N 1.450 121.065 119.800 -0.308 0.000 2.293 90 Q HA 0.372 4.713 4.340 0.002 0.000 0.261 90 Q C -1.188 174.740 176.000 -0.119 0.000 0.960 90 Q CA -0.316 55.339 55.803 -0.246 0.000 0.882 90 Q CB 1.033 29.650 28.738 -0.202 0.000 1.275 90 Q HN 0.755 nan 8.270 nan 0.000 0.445 91 H N 0.619 119.633 119.070 -0.094 0.000 2.591 91 H HA 0.290 4.847 4.556 0.002 0.000 0.241 91 H C -0.791 174.559 175.328 0.036 0.000 1.292 91 H CA -0.647 55.370 56.048 -0.051 0.000 1.022 91 H CB -0.098 29.631 29.762 -0.055 0.000 1.875 91 H HN 0.723 nan 8.280 nan 0.000 0.570 92 Y N 0.687 120.882 120.300 -0.175 0.000 2.441 92 Y HA 0.325 4.876 4.550 0.001 0.000 0.288 92 Y C -0.169 175.699 175.900 -0.053 0.000 1.118 92 Y CA -0.013 58.010 58.100 -0.128 0.000 1.215 92 Y CB 0.693 39.074 38.460 -0.132 0.000 1.118 92 Y HN 0.282 nan 8.280 nan 0.000 0.547 93 N N -1.433 117.281 118.700 0.024 0.000 2.577 93 N HA 0.232 4.973 4.740 0.002 0.000 0.285 93 N C 0.579 176.078 175.510 -0.019 0.000 1.309 93 N CA 0.376 53.411 53.050 -0.025 0.000 0.798 93 N CB 1.638 40.161 38.487 0.060 0.000 1.463 93 N HN 0.046 nan 8.380 nan 0.000 0.518 94 S N 0.717 116.403 115.700 -0.022 0.000 1.997 94 S HA -0.187 4.284 4.470 0.002 0.000 0.506 94 S C -1.844 172.749 174.600 -0.011 0.000 0.944 94 S CA 1.503 59.693 58.200 -0.016 0.000 3.123 94 S CB -1.878 61.318 63.200 -0.007 0.000 2.202 94 S HN 0.674 nan 8.310 nan 0.000 0.542 95 P HA 0.348 nan 4.420 nan 0.000 0.294 95 P C -1.102 176.189 177.300 -0.015 0.000 1.294 95 P CA -0.642 62.455 63.100 -0.005 0.000 0.827 95 P CB 0.635 32.337 31.700 0.004 0.000 0.992 96 Q N 1.257 121.038 119.800 -0.030 0.000 2.364 96 Q HA 0.442 4.783 4.340 0.002 0.000 0.267 96 Q C -0.531 175.398 176.000 -0.118 0.000 0.999 96 Q CA -0.213 55.536 55.803 -0.090 0.000 0.886 96 Q CB 0.040 28.703 28.738 -0.124 0.000 1.243 96 Q HN 0.531 nan 8.270 nan 0.000 0.415 97 T N -0.158 114.283 114.554 -0.188 0.000 2.900 97 T HA 0.668 5.019 4.350 0.002 0.000 0.295 97 T C -0.777 173.764 174.700 -0.265 0.000 1.044 97 T CA -0.744 61.287 62.100 -0.115 0.000 0.995 97 T CB 0.817 69.673 68.868 -0.019 0.000 1.072 97 T HN 0.463 nan 8.240 nan 0.000 0.473 98 F N 0.349 120.288 119.950 -0.017 0.000 2.497 98 F HA 0.714 5.242 4.527 0.002 0.000 0.331 98 F C 1.333 177.169 175.800 0.061 0.000 1.060 98 F CA -0.497 57.508 58.000 0.008 0.000 0.989 98 F CB 1.331 40.311 39.000 -0.033 0.000 1.245 98 F HN 0.995 nan 8.300 nan 0.000 0.486 99 G N -0.146 108.838 108.800 0.307 0.000 2.616 99 G HA2 0.377 4.338 3.960 0.002 0.000 0.268 99 G HA3 0.377 4.338 3.960 0.002 0.000 0.268 99 G C 0.964 176.049 174.900 0.308 0.000 1.213 99 G CA -0.231 45.004 45.100 0.225 0.000 0.926 99 G HN 0.906 nan 8.290 nan 0.000 0.523 100 G N -1.271 107.639 108.800 0.183 0.000 2.443 100 G HA2 0.438 4.399 3.960 0.002 0.000 0.219 100 G HA3 0.438 4.399 3.960 0.002 0.000 0.219 100 G C 0.993 175.936 174.900 0.071 0.000 1.131 100 G CA 1.048 46.244 45.100 0.160 0.000 0.775 100 G HN 2.024 nan 8.290 nan 0.000 0.547 101 G N -2.332 106.394 108.800 -0.123 0.000 2.617 101 G HA2 0.248 4.209 3.960 0.002 0.000 0.686 101 G HA3 0.248 4.209 3.960 0.002 0.000 0.686 101 G C -0.661 174.151 174.900 -0.147 0.000 1.214 101 G CA -0.349 44.413 45.100 -0.562 0.000 0.796 101 G HN 0.671 nan 8.290 nan 0.000 0.654 102 T N 1.875 116.383 114.554 -0.077 0.000 2.930 102 T HA 0.415 4.766 4.350 0.002 0.000 0.313 102 T C 0.154 174.969 174.700 0.192 0.000 1.019 102 T CA -0.665 61.511 62.100 0.127 0.000 1.004 102 T CB 1.418 70.405 68.868 0.199 0.000 0.987 102 T HN 0.684 nan 8.240 nan 0.000 0.456 103 K N 3.531 124.054 120.400 0.205 0.000 2.383 103 K HA 0.261 4.582 4.320 0.002 0.000 0.286 103 K C -0.580 176.179 176.600 0.265 0.000 1.051 103 K CA -0.575 55.844 56.287 0.221 0.000 0.974 103 K CB 0.402 33.009 32.500 0.179 0.000 0.968 103 K HN 0.384 nan 8.250 nan 0.000 0.475 104 L N 5.888 127.285 121.223 0.290 0.000 2.264 104 L HA 0.203 4.544 4.340 0.002 0.000 0.289 104 L C -0.491 176.499 176.870 0.200 0.000 1.044 104 L CA 0.209 55.194 54.840 0.241 0.000 0.807 104 L CB 0.868 43.094 42.059 0.279 0.000 1.192 104 L HN 0.630 nan 8.230 nan 0.000 0.425 105 E N 4.945 125.253 120.200 0.179 0.000 2.244 105 E HA 0.475 4.826 4.350 0.002 0.000 0.266 105 E C -0.905 175.769 176.600 0.124 0.000 0.914 105 E CA -0.912 55.588 56.400 0.167 0.000 0.794 105 E CB 2.242 32.083 29.700 0.235 0.000 1.210 105 E HN 0.460 nan 8.360 nan 0.000 0.414 106 I N 1.713 122.319 120.570 0.060 0.000 2.396 106 I HA 0.161 4.332 4.170 0.002 0.000 0.292 106 I C 0.250 176.310 176.117 -0.095 0.000 0.999 106 I CA -0.676 60.602 61.300 -0.036 0.000 1.310 106 I CB 1.069 38.997 38.000 -0.119 0.000 1.404 106 I HN 0.306 nan 8.210 nan 0.000 0.496 107 K N 6.651 127.017 120.400 -0.057 0.000 2.276 107 K HA 0.425 4.746 4.320 0.002 0.000 0.283 107 K C -0.297 176.146 176.600 -0.261 0.000 1.044 107 K CA -0.397 55.861 56.287 -0.049 0.000 0.944 107 K CB 1.369 33.920 32.500 0.086 0.000 1.012 107 K HN 0.522 nan 8.250 nan 0.000 0.472 108 R N 1.134 121.340 120.500 -0.490 0.000 2.831 108 R HA 0.488 4.829 4.340 0.002 0.000 0.266 108 R C -1.290 175.021 176.300 0.018 0.000 1.051 108 R CA -0.705 55.174 56.100 -0.369 0.000 0.943 108 R CB 1.622 31.519 30.300 -0.672 0.000 1.228 108 R HN 0.697 nan 8.270 nan 0.000 0.467 109 A N 1.416 124.270 122.820 0.057 0.000 2.445 109 A HA 0.159 4.480 4.320 0.002 0.000 0.242 109 A C -0.555 177.198 177.584 0.281 0.000 1.075 109 A CA -0.086 52.042 52.037 0.151 0.000 0.777 109 A CB 0.069 19.123 19.000 0.089 0.000 1.013 109 A HN 0.664 nan 8.150 nan 0.000 0.493 110 D N 0.571 121.136 120.400 0.275 0.000 2.443 110 D HA 0.421 5.062 4.640 0.002 0.000 0.239 110 D C 0.135 176.595 176.300 0.267 0.000 1.136 110 D CA 1.224 55.402 54.000 0.297 0.000 0.879 110 D CB 1.096 42.010 40.800 0.191 0.000 1.195 110 D HN 0.698 nan 8.370 nan 0.000 0.443 111 A N 1.078 124.097 122.820 0.332 0.000 2.393 111 A HA 0.660 4.981 4.320 0.002 0.000 0.306 111 A C -0.426 177.302 177.584 0.240 0.000 1.050 111 A CA -0.741 51.451 52.037 0.259 0.000 0.724 111 A CB 1.525 20.671 19.000 0.243 0.000 1.248 111 A HN 0.533 nan 8.150 nan 0.000 0.424 112 A N 3.884 126.783 122.820 0.133 0.000 2.363 112 A HA 0.703 5.024 4.320 0.002 0.000 0.270 112 A C -2.264 175.311 177.584 -0.014 0.000 1.121 112 A CA -1.304 50.746 52.037 0.022 0.000 0.800 112 A CB -0.291 18.733 19.000 0.040 0.000 1.052 112 A HN 0.600 nan 8.150 nan 0.000 0.493 113 P HA 0.275 nan 4.420 nan 0.000 0.277 113 P C -0.554 176.735 177.300 -0.018 0.000 1.240 113 P CA -0.063 63.002 63.100 -0.057 0.000 0.798 113 P CB 0.856 32.332 31.700 -0.373 0.000 0.979 114 T N 1.415 116.001 114.554 0.054 0.000 2.756 114 T HA 0.325 4.676 4.350 0.002 0.000 0.290 114 T C 0.164 174.896 174.700 0.054 0.000 0.985 114 T CA -0.371 61.754 62.100 0.043 0.000 0.955 114 T CB 0.429 69.331 68.868 0.058 0.000 0.930 114 T HN 0.075 nan 8.240 nan 0.000 0.451 115 V N 2.916 122.840 119.914 0.016 0.000 2.539 115 V HA 0.687 4.808 4.120 0.002 0.000 0.292 115 V C 0.318 176.433 176.094 0.036 0.000 1.045 115 V CA -0.539 61.771 62.300 0.017 0.000 0.945 115 V CB 1.843 33.636 31.823 -0.051 0.000 0.993 115 V HN 0.857 nan 8.190 nan 0.000 0.464 116 S N 4.004 119.755 115.700 0.086 0.000 2.736 116 S HA 0.593 5.064 4.470 0.002 0.000 0.285 116 S C -1.033 173.557 174.600 -0.017 0.000 1.163 116 S CA -0.443 57.777 58.200 0.035 0.000 1.025 116 S CB 0.933 64.272 63.200 0.231 0.000 1.030 116 S HN 0.652 nan 8.310 nan 0.000 0.486 117 I N 4.819 125.267 120.570 -0.204 0.000 2.392 117 I HA 0.624 4.795 4.170 0.002 0.000 0.295 117 I C -1.661 174.233 176.117 -0.373 0.000 0.985 117 I CA -0.843 60.404 61.300 -0.089 0.000 1.221 117 I CB 0.672 38.724 38.000 0.086 0.000 1.366 117 I HN 0.593 nan 8.210 nan 0.000 0.467 118 F N 8.016 127.981 119.950 0.026 0.000 2.518 118 F HA 0.518 5.046 4.527 0.002 0.000 0.323 118 F C -2.114 173.548 175.800 -0.230 0.000 1.129 118 F CA -1.990 55.944 58.000 -0.110 0.000 0.920 118 F CB 1.543 40.512 39.000 -0.052 0.000 1.160 118 F HN 0.300 nan 8.300 nan 0.000 0.440 119 P HA 0.226 nan 4.420 nan 0.000 0.274 119 P C -2.719 174.459 177.300 -0.204 0.000 1.246 119 P CA -1.571 61.238 63.100 -0.484 0.000 0.795 119 P CB 0.069 31.333 31.700 -0.728 0.000 1.006 120 P HA 0.082 nan 4.420 nan 0.000 0.271 120 P C 0.168 177.354 177.300 -0.190 0.000 1.216 120 P CA 0.037 62.968 63.100 -0.282 0.000 0.771 120 P CB 0.149 31.538 31.700 -0.519 0.000 0.864 121 S N 1.158 116.779 115.700 -0.132 0.000 2.593 121 S HA 0.100 4.571 4.470 0.002 0.000 0.269 121 S C 1.237 175.792 174.600 -0.075 0.000 1.334 121 S CA -0.238 57.912 58.200 -0.083 0.000 1.015 121 S CB 0.301 63.462 63.200 -0.064 0.000 0.912 121 S HN 0.334 nan 8.310 nan 0.000 0.541 122 S N 1.579 117.253 115.700 -0.043 0.000 2.383 122 S HA -0.138 4.333 4.470 0.002 0.000 0.229 122 S C 1.966 176.547 174.600 -0.032 0.000 1.030 122 S CA 1.381 59.565 58.200 -0.027 0.000 1.002 122 S CB -0.533 62.661 63.200 -0.010 0.000 0.829 122 S HN 0.915 nan 8.310 nan 0.000 0.467 123 E N 1.489 121.668 120.200 -0.036 0.000 2.268 123 E HA -0.170 4.181 4.350 0.002 0.000 0.195 123 E C 1.897 178.471 176.600 -0.043 0.000 0.995 123 E CA 0.705 57.085 56.400 -0.034 0.000 0.836 123 E CB -0.323 29.358 29.700 -0.031 0.000 0.763 123 E HN 0.631 nan 8.360 nan 0.000 0.491 124 Q N 0.146 119.909 119.800 -0.062 0.000 2.123 124 Q HA -0.013 4.328 4.340 0.002 0.000 0.196 124 Q C 2.056 178.013 176.000 -0.071 0.000 0.958 124 Q CA 0.205 55.963 55.803 -0.075 0.000 0.841 124 Q CB 0.220 28.895 28.738 -0.106 0.000 0.915 124 Q HN 0.164 nan 8.270 nan 0.000 0.455 125 L N 0.697 121.875 121.223 -0.074 0.000 2.265 125 L HA -0.125 4.216 4.340 0.002 0.000 0.215 125 L C 2.077 178.935 176.870 -0.020 0.000 1.117 125 L CA 1.578 56.389 54.840 -0.049 0.000 0.782 125 L CB -1.327 40.714 42.059 -0.030 0.000 0.914 125 L HN 0.302 nan 8.230 nan 0.000 0.441 126 T N -0.814 113.727 114.554 -0.021 0.000 2.857 126 T HA -0.101 4.250 4.350 0.002 0.000 0.266 126 T C 2.070 176.762 174.700 -0.013 0.000 1.048 126 T CA 1.343 63.436 62.100 -0.012 0.000 1.139 126 T CB -0.040 68.821 68.868 -0.012 0.000 0.874 126 T HN 0.535 nan 8.240 nan 0.000 0.455 127 S N 0.846 116.533 115.700 -0.021 0.000 2.402 127 S HA 0.196 4.667 4.470 0.002 0.000 0.229 127 S C 1.858 176.448 174.600 -0.016 0.000 1.021 127 S CA 1.061 59.249 58.200 -0.020 0.000 0.974 127 S CB -0.412 62.771 63.200 -0.028 0.000 0.800 127 S HN 0.762 nan 8.310 nan 0.000 0.484 128 G N -0.530 108.259 108.800 -0.018 0.000 2.155 128 G HA2 0.263 4.225 3.960 0.002 0.000 0.130 128 G HA3 0.263 4.225 3.960 0.002 0.000 0.130 128 G C 0.104 174.995 174.900 -0.015 0.000 1.027 128 G CA -0.327 44.767 45.100 -0.010 0.000 0.705 128 G HN 1.168 nan 8.290 nan 0.000 0.496 129 G N -1.062 107.717 108.800 -0.035 0.000 2.672 129 G HA2 0.997 4.958 3.960 0.002 0.000 0.292 129 G HA3 0.997 4.958 3.960 0.002 0.000 0.292 129 G C -0.752 174.088 174.900 -0.099 0.000 1.375 129 G CA 0.069 45.138 45.100 -0.052 0.000 0.890 129 G HN 1.644 nan 8.290 nan 0.000 0.476 130 A N 0.182 122.923 122.820 -0.131 0.000 2.455 130 A HA 0.884 5.205 4.320 0.002 0.000 0.300 130 A C -0.305 177.135 177.584 -0.241 0.000 1.040 130 A CA -0.216 51.669 52.037 -0.254 0.000 0.697 130 A CB 1.683 20.430 19.000 -0.421 0.000 1.265 130 A HN 1.940 nan 8.150 nan 0.000 0.407 131 S N 0.517 116.057 115.700 -0.267 0.000 2.571 131 S HA 0.708 5.179 4.470 0.002 0.000 0.284 131 S C -0.541 173.913 174.600 -0.244 0.000 1.128 131 S CA -0.546 57.507 58.200 -0.245 0.000 0.970 131 S CB 0.978 64.065 63.200 -0.188 0.000 1.039 131 S HN 1.762 nan 8.310 nan 0.000 0.485 132 V N 0.667 120.420 119.914 -0.268 0.000 2.427 132 V HA 0.813 4.934 4.120 0.002 0.000 0.286 132 V C -0.185 175.897 176.094 -0.021 0.000 1.034 132 V CA -0.778 61.453 62.300 -0.116 0.000 0.893 132 V CB 0.839 32.644 31.823 -0.029 0.000 0.982 132 V HN 0.754 nan 8.190 nan 0.000 0.452 133 V N 3.415 123.393 119.914 0.107 0.000 2.483 133 V HA 0.474 4.595 4.120 0.002 0.000 0.295 133 V C -0.039 176.147 176.094 0.153 0.000 1.035 133 V CA -0.360 61.952 62.300 0.019 0.000 0.896 133 V CB 1.642 33.296 31.823 -0.282 0.000 0.986 133 V HN 1.108 nan 8.190 nan 0.000 0.447 134 c N 5.843 124.466 118.600 0.040 0.000 2.344 134 c HA 0.649 5.220 4.570 0.002 0.000 0.326 134 c C -0.559 173.445 174.090 -0.143 0.000 1.201 134 c CA -0.743 55.580 56.329 -0.011 0.000 1.410 134 c CB -0.556 41.892 42.510 -0.102 0.000 2.070 134 c HN 0.690 nan 8.230 nan 0.000 0.445 135 F N 5.626 125.676 119.950 0.167 0.000 2.404 135 F HA 0.613 5.141 4.527 0.002 0.000 0.345 135 F C 0.104 175.944 175.800 0.067 0.000 1.110 135 F CA -0.597 57.472 58.000 0.115 0.000 1.130 135 F CB 0.975 40.075 39.000 0.167 0.000 1.129 135 F HN 0.263 nan 8.300 nan 0.000 0.500 136 L N 4.991 126.368 121.223 0.258 0.000 2.345 136 L HA 0.415 4.756 4.340 0.002 0.000 0.274 136 L C -0.605 176.482 176.870 0.362 0.000 0.999 136 L CA -0.324 54.623 54.840 0.177 0.000 0.849 136 L CB 0.806 42.867 42.059 0.004 0.000 1.220 136 L HN 0.444 nan 8.230 nan 0.000 0.422 137 N N 2.997 121.878 118.700 0.301 0.000 2.321 137 N HA 0.398 5.139 4.740 0.002 0.000 0.299 137 N C -0.707 174.979 175.510 0.293 0.000 1.048 137 N CA -0.756 52.456 53.050 0.269 0.000 0.836 137 N CB 1.717 40.286 38.487 0.137 0.000 1.269 137 N HN 0.530 nan 8.380 nan 0.000 0.486 138 N N 0.691 119.495 118.700 0.174 0.000 2.525 138 N HA -0.210 4.531 4.740 0.002 0.000 0.283 138 N C -1.465 174.170 175.510 0.208 0.000 1.259 138 N CA 0.396 53.499 53.050 0.088 0.000 0.689 138 N CB -1.244 37.284 38.487 0.068 0.000 0.899 138 N HN 0.455 nan 8.380 nan 0.000 0.541 139 F N -1.092 118.943 119.950 0.141 0.000 2.613 139 F HA 0.608 5.136 4.527 0.002 0.000 0.310 139 F C -0.957 175.074 175.800 0.384 0.000 1.085 139 F CA -1.327 56.767 58.000 0.158 0.000 0.945 139 F CB 1.197 40.154 39.000 -0.071 0.000 1.298 139 F HN 0.088 nan 8.300 nan 0.000 0.455 140 Y N 3.024 123.589 120.300 0.443 0.000 2.511 140 Y HA 0.614 5.165 4.550 0.002 0.000 0.356 140 Y C -3.206 172.908 175.900 0.356 0.000 1.002 140 Y CA -2.023 56.300 58.100 0.372 0.000 1.127 140 Y CB 0.926 39.513 38.460 0.212 0.000 1.137 140 Y HN 0.461 nan 8.280 nan 0.000 0.652 141 P HA 0.359 nan 4.420 nan 0.000 0.307 141 P C -0.210 177.101 177.300 0.019 0.000 1.385 141 P CA -0.839 62.062 63.100 -0.332 0.000 1.108 141 P CB 2.777 34.310 31.700 -0.278 0.000 1.505 142 K N 0.109 120.374 120.400 -0.226 0.000 2.217 142 K HA -0.012 4.309 4.320 0.002 0.000 0.202 142 K C -0.245 176.328 176.600 -0.045 0.000 1.051 142 K CA 0.782 56.843 56.287 -0.377 0.000 0.952 142 K CB -0.099 31.924 32.500 -0.795 0.000 0.736 142 K HN 0.477 nan 8.250 nan 0.000 0.453 143 D N 1.658 122.014 120.400 -0.073 0.000 2.346 143 D HA 0.055 4.696 4.640 0.002 0.000 0.260 143 D C -0.280 176.036 176.300 0.027 0.000 1.252 143 D CA 0.484 54.456 54.000 -0.047 0.000 0.895 143 D CB 0.750 41.493 40.800 -0.096 0.000 1.097 143 D HN 0.215 nan 8.370 nan 0.000 0.489 144 I N 1.510 122.148 120.570 0.114 0.000 2.722 144 I HA 0.210 4.381 4.170 0.002 0.000 0.295 144 I C -1.199 174.987 176.117 0.115 0.000 1.161 144 I CA -0.790 60.578 61.300 0.113 0.000 1.032 144 I CB 2.411 40.469 38.000 0.098 0.000 1.244 144 I HN 0.136 nan 8.210 nan 0.000 0.421 145 N N 5.807 124.535 118.700 0.047 0.000 2.372 145 N HA 0.575 5.316 4.740 0.002 0.000 0.291 145 N C -1.853 173.655 175.510 -0.003 0.000 1.024 145 N CA -0.425 52.649 53.050 0.041 0.000 0.873 145 N CB 2.016 40.512 38.487 0.014 0.000 1.206 145 N HN 0.315 nan 8.380 nan 0.000 0.486 146 V N 3.470 123.387 119.914 0.005 0.000 2.483 146 V HA 0.366 4.487 4.120 0.002 0.000 0.297 146 V C -0.526 175.528 176.094 -0.066 0.000 1.027 146 V CA -0.697 61.556 62.300 -0.079 0.000 0.855 146 V CB 1.516 33.275 31.823 -0.108 0.000 0.995 146 V HN 0.607 nan 8.190 nan 0.000 0.424 147 K N 3.788 124.112 120.400 -0.127 0.000 2.244 147 K HA 0.480 4.801 4.320 0.002 0.000 0.260 147 K C -1.444 175.068 176.600 -0.147 0.000 0.951 147 K CA -0.396 55.852 56.287 -0.065 0.000 0.826 147 K CB 2.122 34.598 32.500 -0.039 0.000 1.108 147 K HN 0.577 nan 8.250 nan 0.000 0.433 148 W N 3.242 124.541 121.300 -0.002 0.000 2.314 148 W HA 0.295 4.956 4.660 0.002 0.000 0.310 148 W C -0.064 176.446 176.519 -0.016 0.000 1.075 148 W CA -0.542 56.806 57.345 0.005 0.000 1.253 148 W CB 1.147 30.618 29.460 0.019 0.000 1.238 148 W HN 0.136 nan 8.180 nan 0.000 0.440 149 K N 5.202 125.728 120.400 0.210 0.000 2.292 149 K HA 0.585 4.906 4.320 0.002 0.000 0.257 149 K C -0.867 175.736 176.600 0.004 0.000 0.940 149 K CA -0.961 55.367 56.287 0.069 0.000 0.811 149 K CB 2.309 34.806 32.500 -0.005 0.000 1.120 149 K HN 0.387 nan 8.250 nan 0.000 0.428 150 I N 2.445 122.942 120.570 -0.122 0.000 2.389 150 I HA 0.081 4.252 4.170 0.002 0.000 0.288 150 I C -0.231 175.696 176.117 -0.316 0.000 0.999 150 I CA -0.420 60.668 61.300 -0.354 0.000 1.129 150 I CB 1.429 39.132 38.000 -0.496 0.000 1.288 150 I HN 0.627 nan 8.210 nan 0.000 0.444 151 D N 5.372 125.580 120.400 -0.320 0.000 2.811 151 D HA -0.219 4.423 4.640 0.002 0.000 0.231 151 D C 1.069 177.297 176.300 -0.121 0.000 1.157 151 D CA 1.683 55.569 54.000 -0.190 0.000 0.716 151 D CB -0.642 40.085 40.800 -0.122 0.000 1.077 151 D HN 1.163 nan 8.370 nan 0.000 0.428 152 G N -1.223 107.509 108.800 -0.113 0.000 2.397 152 G HA2 -0.265 3.697 3.960 0.002 0.000 0.211 152 G HA3 -0.265 3.697 3.960 0.002 0.000 0.211 152 G C 0.283 175.146 174.900 -0.061 0.000 1.077 152 G CA 0.560 45.616 45.100 -0.074 0.000 0.649 152 G HN 1.144 nan 8.290 nan 0.000 0.511 153 S N 1.579 117.238 115.700 -0.069 0.000 2.537 153 S HA 0.606 5.077 4.470 0.002 0.000 0.275 153 S C 0.203 174.777 174.600 -0.043 0.000 1.272 153 S CA 0.343 58.513 58.200 -0.050 0.000 1.050 153 S CB 1.745 64.916 63.200 -0.047 0.000 0.961 153 S HN 1.068 nan 8.310 nan 0.000 0.496 154 E N 1.677 121.869 120.200 -0.012 0.000 2.369 154 E HA 0.454 4.805 4.350 0.002 0.000 0.255 154 E C -0.370 176.247 176.600 0.029 0.000 1.172 154 E CA -0.964 55.450 56.400 0.023 0.000 0.932 154 E CB 0.502 30.222 29.700 0.034 0.000 1.040 154 E HN 0.582 nan 8.360 nan 0.000 0.454 155 R N 0.315 120.861 120.500 0.077 0.000 2.513 155 R HA 0.115 4.456 4.340 0.002 0.000 0.301 155 R C -0.117 176.233 176.300 0.083 0.000 0.968 155 R CA -0.366 55.770 56.100 0.059 0.000 0.872 155 R CB 1.579 31.905 30.300 0.043 0.000 1.177 155 R HN 0.696 nan 8.270 nan 0.000 0.444 156 Q N 1.626 121.457 119.800 0.051 0.000 2.324 156 Q HA 0.300 4.641 4.340 0.002 0.000 0.207 156 Q C -0.342 175.683 176.000 0.041 0.000 0.928 156 Q CA 0.772 56.609 55.803 0.056 0.000 0.890 156 Q CB 0.509 29.273 28.738 0.043 0.000 1.001 156 Q HN 0.539 nan 8.270 nan 0.000 0.517 157 N N -0.062 118.650 118.700 0.019 0.000 2.530 157 N HA 0.298 5.039 4.740 0.002 0.000 0.277 157 N C 0.147 175.644 175.510 -0.021 0.000 1.168 157 N CA 0.996 54.049 53.050 0.005 0.000 0.979 157 N CB 1.094 39.583 38.487 0.003 0.000 1.141 157 N HN 0.411 nan 8.380 nan 0.000 0.459 158 G N -0.109 108.676 108.800 -0.025 0.000 2.176 158 G HA2 -0.226 3.735 3.960 0.002 0.000 0.252 158 G HA3 -0.226 3.735 3.960 0.002 0.000 0.252 158 G C -0.415 174.431 174.900 -0.090 0.000 1.024 158 G CA 0.005 45.072 45.100 -0.055 0.000 0.755 158 G HN 0.413 nan 8.290 nan 0.000 0.507 159 V N 0.560 120.446 119.914 -0.046 0.000 2.347 159 V HA 0.668 4.789 4.120 0.002 0.000 0.280 159 V C -0.011 176.092 176.094 0.015 0.000 1.021 159 V CA -0.790 61.489 62.300 -0.034 0.000 0.847 159 V CB 1.551 33.409 31.823 0.059 0.000 0.990 159 V HN 0.234 nan 8.190 nan 0.000 0.444 160 L N 6.731 127.952 121.223 -0.004 0.000 2.342 160 L HA 0.538 4.879 4.340 0.002 0.000 0.276 160 L C 0.099 176.977 176.870 0.013 0.000 0.997 160 L CA -0.024 54.827 54.840 0.019 0.000 0.838 160 L CB 1.507 43.565 42.059 -0.001 0.000 1.224 160 L HN 0.769 nan 8.230 nan 0.000 0.416 161 N N 1.403 120.115 118.700 0.020 0.000 2.292 161 N HA 0.669 5.410 4.740 0.002 0.000 0.303 161 N C -1.056 174.385 175.510 -0.116 0.000 1.140 161 N CA -0.706 52.277 53.050 -0.110 0.000 0.788 161 N CB 2.505 40.842 38.487 -0.251 0.000 1.361 161 N HN 0.328 nan 8.380 nan 0.000 0.489 162 S N 0.492 116.053 115.700 -0.232 0.000 2.571 162 S HA 0.445 4.916 4.470 0.002 0.000 0.284 162 S C -1.481 173.069 174.600 -0.082 0.000 1.128 162 S CA -0.773 57.426 58.200 -0.002 0.000 0.970 162 S CB 0.975 64.216 63.200 0.068 0.000 1.039 162 S HN 0.575 nan 8.310 nan 0.000 0.485 163 W N 2.884 124.255 121.300 0.118 0.000 2.516 163 W HA 0.382 5.043 4.660 0.002 0.000 0.343 163 W C 0.670 177.266 176.519 0.128 0.000 1.094 163 W CA -0.780 56.651 57.345 0.143 0.000 1.250 163 W CB 1.724 31.259 29.460 0.125 0.000 1.308 163 W HN 0.760 nan 8.180 nan 0.000 0.588 164 T N -1.440 113.323 114.554 0.348 0.000 2.881 164 T HA 0.201 4.552 4.350 0.002 0.000 0.278 164 T C -0.090 174.755 174.700 0.242 0.000 0.982 164 T CA -0.790 61.446 62.100 0.226 0.000 0.989 164 T CB 1.393 70.343 68.868 0.138 0.000 1.058 164 T HN 0.162 nan 8.240 nan 0.000 0.529 165 D N 1.067 121.553 120.400 0.143 0.000 2.372 165 D HA 0.087 4.728 4.640 0.002 0.000 0.243 165 D C 0.358 176.664 176.300 0.009 0.000 1.121 165 D CA -0.074 53.991 54.000 0.108 0.000 0.898 165 D CB 0.729 41.565 40.800 0.061 0.000 1.202 165 D HN 0.623 nan 8.370 nan 0.000 0.428 166 Q N 1.439 121.183 119.800 -0.092 0.000 2.283 166 Q HA -0.089 4.252 4.340 0.002 0.000 0.301 166 Q C -0.158 175.693 176.000 -0.248 0.000 1.063 166 Q CA 0.279 55.811 55.803 -0.450 0.000 0.952 166 Q CB 0.583 29.015 28.738 -0.510 0.000 1.166 166 Q HN 0.345 nan 8.270 nan 0.000 0.381 167 D N 1.656 121.894 120.400 -0.269 0.000 2.390 167 D HA -0.031 4.610 4.640 0.002 0.000 0.249 167 D C 0.646 176.868 176.300 -0.130 0.000 1.144 167 D CA 0.303 54.210 54.000 -0.154 0.000 0.880 167 D CB 1.053 41.771 40.800 -0.136 0.000 1.182 167 D HN 0.718 nan 8.370 nan 0.000 0.451 168 S N 3.719 119.373 115.700 -0.076 0.000 2.481 168 S HA -0.080 4.391 4.470 0.002 0.000 0.231 168 S C 1.317 175.890 174.600 -0.046 0.000 0.996 168 S CA 0.459 58.629 58.200 -0.049 0.000 0.942 168 S CB 0.254 63.443 63.200 -0.019 0.000 0.768 168 S HN 0.428 nan 8.310 nan 0.000 0.520 169 K N 1.969 122.337 120.400 -0.053 0.000 2.102 169 K HA 0.052 4.373 4.320 0.002 0.000 0.206 169 K C 1.225 177.790 176.600 -0.057 0.000 1.031 169 K CA 1.395 57.656 56.287 -0.044 0.000 0.962 169 K CB -0.596 31.883 32.500 -0.035 0.000 0.811 169 K HN 0.606 nan 8.250 nan 0.000 0.453 170 D N -0.165 120.193 120.400 -0.071 0.000 2.369 170 D HA 0.064 4.705 4.640 0.002 0.000 0.211 170 D C -0.261 175.968 176.300 -0.118 0.000 1.077 170 D CA -0.036 53.919 54.000 -0.075 0.000 0.842 170 D CB 0.345 41.115 40.800 -0.051 0.000 0.947 170 D HN -0.036 nan 8.370 nan 0.000 0.509 171 S N -0.715 114.889 115.700 -0.160 0.000 3.635 171 S HA -0.166 4.305 4.470 0.002 0.000 0.328 171 S C 0.435 174.861 174.600 -0.290 0.000 1.135 171 S CA 0.992 59.044 58.200 -0.247 0.000 0.942 171 S CB -2.641 60.392 63.200 -0.279 0.000 0.930 171 S HN 0.828 nan 8.310 nan 0.000 0.512 172 T N -1.232 113.176 114.554 -0.242 0.000 2.943 172 T HA 0.759 5.110 4.350 0.002 0.000 0.284 172 T C -0.288 174.175 174.700 -0.395 0.000 1.015 172 T CA -0.666 61.310 62.100 -0.206 0.000 1.042 172 T CB 1.151 69.962 68.868 -0.094 0.000 1.055 172 T HN 0.155 nan 8.240 nan 0.000 0.500 173 Y N -0.102 119.984 120.300 -0.356 0.000 2.534 173 Y HA 0.670 5.221 4.550 0.002 0.000 0.329 173 Y C 0.682 176.166 175.900 -0.694 0.000 1.154 173 Y CA -0.708 57.106 58.100 -0.477 0.000 1.192 173 Y CB 2.313 40.477 38.460 -0.493 0.000 1.275 173 Y HN 0.784 nan 8.280 nan 0.000 0.491 174 S N 1.894 117.557 115.700 -0.061 0.000 2.536 174 S HA 0.698 5.169 4.470 0.002 0.000 0.271 174 S C -1.187 173.579 174.600 0.278 0.000 1.134 174 S CA -0.955 57.336 58.200 0.152 0.000 0.897 174 S CB 1.403 64.672 63.200 0.115 0.000 1.094 174 S HN 0.607 nan 8.310 nan 0.000 0.473 175 M N 0.541 120.311 119.600 0.284 0.000 2.572 175 M HA 0.853 5.334 4.480 0.002 0.000 0.299 175 M C -0.883 175.404 176.300 -0.020 0.000 1.205 175 M CA -0.546 54.701 55.300 -0.087 0.000 0.876 175 M CB 2.214 34.371 32.600 -0.738 0.000 1.728 175 M HN 0.428 nan 8.290 nan 0.000 0.458 176 S N 0.941 116.573 115.700 -0.112 0.000 2.500 176 S HA 0.733 5.204 4.470 0.002 0.000 0.301 176 S C -1.395 173.106 174.600 -0.164 0.000 1.092 176 S CA -0.487 57.676 58.200 -0.061 0.000 1.030 176 S CB 1.813 65.053 63.200 0.067 0.000 1.031 176 S HN 0.837 nan 8.310 nan 0.000 0.483 177 S N 2.756 118.397 115.700 -0.099 0.000 2.502 177 S HA 0.731 5.202 4.470 0.002 0.000 0.304 177 S C -1.129 173.585 174.600 0.190 0.000 1.097 177 S CA -0.365 57.874 58.200 0.066 0.000 1.045 177 S CB 1.329 64.633 63.200 0.172 0.000 1.019 177 S HN 0.744 nan 8.310 nan 0.000 0.481 178 T N 4.774 119.377 114.554 0.082 0.000 2.840 178 T HA 0.437 4.788 4.350 0.002 0.000 0.287 178 T C -1.060 173.471 174.700 -0.281 0.000 0.991 178 T CA -0.387 61.663 62.100 -0.083 0.000 0.964 178 T CB 1.066 69.870 68.868 -0.106 0.000 0.954 178 T HN 0.538 nan 8.240 nan 0.000 0.438 179 L N 4.311 125.143 121.223 -0.650 0.000 2.262 179 L HA 0.587 4.928 4.340 0.002 0.000 0.288 179 L C -0.316 176.301 176.870 -0.421 0.000 1.035 179 L CA 0.173 54.580 54.840 -0.722 0.000 0.820 179 L CB 0.769 42.031 42.059 -1.328 0.000 1.204 179 L HN 0.576 nan 8.230 nan 0.000 0.424 180 T N 6.515 120.915 114.554 -0.257 0.000 2.794 180 T HA 0.758 5.109 4.350 0.002 0.000 0.280 180 T C -0.446 174.185 174.700 -0.115 0.000 0.987 180 T CA -0.409 61.588 62.100 -0.171 0.000 0.993 180 T CB 1.234 70.028 68.868 -0.124 0.000 0.939 180 T HN 0.520 nan 8.240 nan 0.000 0.449 181 L N -0.214 120.959 121.223 -0.084 0.000 2.485 181 L HA 0.859 5.200 4.340 0.002 0.000 0.245 181 L C 0.245 177.111 176.870 -0.006 0.000 1.137 181 L CA -1.325 53.501 54.840 -0.023 0.000 0.954 181 L CB 0.264 42.338 42.059 0.025 0.000 1.560 181 L HN 0.584 nan 8.230 nan 0.000 0.403 182 T N -3.251 111.322 114.554 0.030 0.000 2.874 182 T HA 0.294 4.645 4.350 0.002 0.000 0.281 182 T C 0.841 175.579 174.700 0.064 0.000 0.994 182 T CA -0.111 62.008 62.100 0.032 0.000 1.015 182 T CB 1.249 70.137 68.868 0.033 0.000 1.028 182 T HN 0.894 nan 8.240 nan 0.000 0.523 183 K N 0.800 121.228 120.400 0.046 0.000 2.020 183 K HA -0.227 4.094 4.320 0.002 0.000 0.212 183 K C 1.534 178.205 176.600 0.117 0.000 1.050 183 K CA 2.409 58.737 56.287 0.069 0.000 0.929 183 K CB -0.565 31.958 32.500 0.040 0.000 0.714 183 K HN 0.852 nan 8.250 nan 0.000 0.443 184 D N -0.451 119.999 120.400 0.082 0.000 2.347 184 D HA -0.137 4.504 4.640 0.002 0.000 0.215 184 D C 1.535 177.881 176.300 0.076 0.000 0.976 184 D CA 0.720 54.761 54.000 0.070 0.000 0.884 184 D CB -0.027 40.796 40.800 0.038 0.000 0.915 184 D HN 0.493 nan 8.370 nan 0.000 0.526 185 E N -1.152 119.118 120.200 0.116 0.000 2.250 185 E HA -0.118 4.233 4.350 0.002 0.000 0.192 185 E C 1.503 178.262 176.600 0.267 0.000 0.986 185 E CA -0.058 56.435 56.400 0.154 0.000 0.849 185 E CB -0.045 29.747 29.700 0.153 0.000 0.797 185 E HN 0.270 nan 8.360 nan 0.000 0.482 186 Y N 2.139 122.523 120.300 0.140 0.000 2.163 186 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 186 Y C 1.195 177.227 175.900 0.220 0.000 1.136 186 Y CA 2.039 60.248 58.100 0.182 0.000 1.147 186 Y CB 0.073 38.556 38.460 0.039 0.000 0.987 186 Y HN -0.004 nan 8.280 nan 0.000 0.509 187 E N -0.070 120.151 120.200 0.035 0.000 2.359 187 E HA 0.096 4.447 4.350 0.002 0.000 0.187 187 E C 1.200 177.756 176.600 -0.074 0.000 1.081 187 E CA 0.194 56.552 56.400 -0.071 0.000 0.929 187 E CB -0.110 29.617 29.700 0.045 0.000 1.086 187 E HN 0.324 nan 8.360 nan 0.000 0.462 188 R N 0.607 121.045 120.500 -0.102 0.000 2.546 188 R HA 0.171 4.512 4.340 0.002 0.000 0.320 188 R C -0.458 175.517 176.300 -0.541 0.000 1.021 188 R CA -0.087 55.859 56.100 -0.258 0.000 1.088 188 R CB 0.237 30.384 30.300 -0.255 0.000 1.278 188 R HN 0.205 nan 8.270 nan 0.000 0.557 189 H N -1.983 117.032 119.070 -0.092 0.000 2.985 189 H HA 0.278 4.835 4.556 0.002 0.000 0.360 189 H C -0.195 175.007 175.328 -0.209 0.000 1.221 189 H CA -0.808 55.135 56.048 -0.176 0.000 1.121 189 H CB 1.933 31.538 29.762 -0.262 0.000 1.854 189 H HN -0.076 nan 8.280 nan 0.000 0.551 190 N N -0.250 118.368 118.700 -0.137 0.000 2.724 190 N HA -0.039 4.702 4.740 0.002 0.000 0.226 190 N C 0.283 175.646 175.510 -0.244 0.000 1.030 190 N CA 0.365 53.332 53.050 -0.140 0.000 1.038 190 N CB 0.325 38.755 38.487 -0.094 0.000 1.475 190 N HN 0.298 nan 8.380 nan 0.000 0.472 191 S N 0.379 115.866 115.700 -0.355 0.000 2.438 191 S HA 0.417 4.888 4.470 0.002 0.000 0.293 191 S C -1.418 172.848 174.600 -0.556 0.000 1.141 191 S CA -0.398 57.592 58.200 -0.351 0.000 1.080 191 S CB -0.240 62.833 63.200 -0.212 0.000 0.978 191 S HN 0.117 nan 8.310 nan 0.000 0.479 192 Y N 2.800 122.867 120.300 -0.389 0.000 2.328 192 Y HA 0.414 4.965 4.550 0.002 0.000 0.336 192 Y C 0.535 176.375 175.900 -0.101 0.000 0.960 192 Y CA -0.656 57.301 58.100 -0.238 0.000 1.134 192 Y CB 2.089 40.348 38.460 -0.334 0.000 1.166 192 Y HN 0.464 nan 8.280 nan 0.000 0.464 193 T N 2.554 117.192 114.554 0.140 0.000 2.861 193 T HA 0.352 4.704 4.350 0.002 0.000 0.287 193 T C -0.938 173.690 174.700 -0.121 0.000 1.003 193 T CA -0.562 61.549 62.100 0.018 0.000 0.977 193 T CB 0.912 69.757 68.868 -0.038 0.000 0.996 193 T HN 0.567 nan 8.240 nan 0.000 0.448 194 c N 2.846 121.292 118.600 -0.257 0.000 2.265 194 c HA 0.508 5.079 4.570 0.002 0.000 0.332 194 c C 0.701 174.609 174.090 -0.304 0.000 1.248 194 c CA -0.551 55.479 56.329 -0.498 0.000 1.727 194 c CB -0.551 41.674 42.510 -0.476 0.000 2.348 194 c HN 0.912 nan 8.230 nan 0.000 0.519 195 E N 2.301 122.318 120.200 -0.304 0.000 2.063 195 E HA 0.564 4.916 4.350 0.002 0.000 0.265 195 E C -0.448 176.044 176.600 -0.179 0.000 0.919 195 E CA 0.018 56.307 56.400 -0.184 0.000 0.756 195 E CB 0.693 30.318 29.700 -0.126 0.000 1.120 195 E HN 0.793 nan 8.360 nan 0.000 0.414 196 A N 3.868 126.596 122.820 -0.153 0.000 2.271 196 A HA 0.543 4.864 4.320 0.002 0.000 0.317 196 A C -0.403 177.133 177.584 -0.081 0.000 1.245 196 A CA -0.641 51.313 52.037 -0.137 0.000 0.857 196 A CB 1.046 19.945 19.000 -0.169 0.000 1.175 196 A HN 0.540 nan 8.150 nan 0.000 0.512 197 T N 2.408 116.930 114.554 -0.053 0.000 2.771 197 T HA 0.565 4.916 4.350 0.002 0.000 0.281 197 T C -0.789 173.926 174.700 0.025 0.000 0.982 197 T CA 0.114 62.204 62.100 -0.017 0.000 0.978 197 T CB 0.473 69.327 68.868 -0.023 0.000 0.930 197 T HN 0.760 nan 8.240 nan 0.000 0.447 198 H N 1.071 120.090 119.070 -0.086 0.000 2.996 198 H HA 0.356 4.913 4.556 0.002 0.000 0.368 198 H C 0.750 176.052 175.328 -0.043 0.000 1.185 198 H CA -0.930 55.068 56.048 -0.084 0.000 1.160 198 H CB 1.515 31.203 29.762 -0.123 0.000 1.820 198 H HN 0.543 nan 8.280 nan 0.000 0.547 199 K N 1.195 121.386 120.400 -0.348 0.000 2.504 199 K HA -0.025 4.296 4.320 0.002 0.000 0.195 199 K C 0.398 176.978 176.600 -0.033 0.000 1.036 199 K CA 1.602 57.789 56.287 -0.167 0.000 0.984 199 K CB 0.167 32.544 32.500 -0.205 0.000 0.788 199 K HN 0.447 nan 8.250 nan 0.000 0.488 200 T N 0.066 114.679 114.554 0.099 0.000 2.857 200 T HA -0.014 4.337 4.350 0.002 0.000 0.266 200 T C 0.465 175.215 174.700 0.084 0.000 1.048 200 T CA 0.760 62.945 62.100 0.141 0.000 1.139 200 T CB 0.018 69.030 68.868 0.240 0.000 0.874 200 T HN 0.208 nan 8.240 nan 0.000 0.455 201 S N 1.239 116.985 115.700 0.077 0.000 2.472 201 S HA 0.344 4.815 4.470 0.002 0.000 0.303 201 S C 1.425 176.037 174.600 0.020 0.000 1.099 201 S CA -0.749 57.475 58.200 0.041 0.000 1.077 201 S CB 1.757 64.977 63.200 0.035 0.000 1.031 201 S HN 0.499 nan 8.310 nan 0.000 0.487 202 T N -0.627 113.934 114.554 0.011 0.000 2.904 202 T HA -0.030 4.321 4.350 0.002 0.000 0.267 202 T C 0.897 175.596 174.700 -0.002 0.000 1.059 202 T CA 0.653 62.754 62.100 0.002 0.000 1.137 202 T CB -0.356 68.513 68.868 0.001 0.000 0.879 202 T HN 0.611 nan 8.240 nan 0.000 0.467 203 S N 2.254 117.953 115.700 -0.001 0.000 2.489 203 S HA 0.629 5.100 4.470 0.002 0.000 0.291 203 S C -3.008 171.587 174.600 -0.010 0.000 1.151 203 S CA -1.760 56.436 58.200 -0.007 0.000 1.082 203 S CB 1.114 64.309 63.200 -0.008 0.000 1.019 203 S HN 0.097 nan 8.310 nan 0.000 0.492 204 P HA 0.255 nan 4.420 nan 0.000 0.268 204 P C -0.797 176.481 177.300 -0.036 0.000 1.205 204 P CA -0.400 62.683 63.100 -0.028 0.000 0.771 204 P CB 0.132 31.810 31.700 -0.037 0.000 0.858 205 I N 2.463 123.005 120.570 -0.047 0.000 2.436 205 I HA 0.059 4.230 4.170 0.002 0.000 0.289 205 I C 0.081 176.153 176.117 -0.074 0.000 1.083 205 I CA 0.337 61.603 61.300 -0.057 0.000 1.372 205 I CB 0.230 38.187 38.000 -0.071 0.000 1.408 205 I HN 0.007 nan 8.210 nan 0.000 0.516 206 V N 7.587 127.464 119.914 -0.060 0.000 2.409 206 V HA 0.476 4.597 4.120 0.002 0.000 0.291 206 V C 0.049 176.110 176.094 -0.055 0.000 1.020 206 V CA -0.812 61.449 62.300 -0.065 0.000 0.848 206 V CB 1.444 33.238 31.823 -0.050 0.000 0.990 206 V HN 0.586 nan 8.190 nan 0.000 0.430 207 K N 3.352 123.713 120.400 -0.065 0.000 2.507 207 K HA 0.720 5.042 4.320 0.002 0.000 0.251 207 K C -0.816 175.783 176.600 -0.003 0.000 0.943 207 K CA -0.382 55.884 56.287 -0.035 0.000 0.794 207 K CB 2.441 34.914 32.500 -0.045 0.000 1.188 207 K HN 0.846 nan 8.250 nan 0.000 0.428 208 S N 1.536 117.263 115.700 0.045 0.000 2.651 208 S HA 0.806 5.277 4.470 0.002 0.000 0.279 208 S C -0.920 173.797 174.600 0.195 0.000 1.148 208 S CA -0.959 57.294 58.200 0.088 0.000 0.837 208 S CB 1.299 64.502 63.200 0.006 0.000 1.138 208 S HN 0.542 nan 8.310 nan 0.000 0.478 209 F N -0.792 119.216 119.950 0.098 0.000 2.631 209 F HA 0.692 5.220 4.527 0.002 0.000 0.308 209 F C -1.091 174.792 175.800 0.138 0.000 1.097 209 F CA -0.904 57.155 58.000 0.097 0.000 0.952 209 F CB 1.105 40.160 39.000 0.092 0.000 1.307 209 F HN 0.632 nan 8.300 nan 0.000 0.450 210 N N 1.674 120.510 118.700 0.227 0.000 2.483 210 N HA 0.535 5.276 4.740 0.002 0.000 0.285 210 N C -0.914 174.792 175.510 0.326 0.000 1.210 210 N CA -0.896 52.234 53.050 0.134 0.000 0.931 210 N CB 2.145 40.678 38.487 0.077 0.000 1.220 210 N HN 0.586 nan 8.380 nan 0.000 0.542 211 R N 0.000 120.625 120.500 0.209 0.000 2.786 211 R HA 0.000 4.341 4.340 0.002 0.000 0.208 211 R CA 0.000 56.236 56.100 0.227 0.000 0.921 211 R CB 0.000 30.387 30.300 0.146 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535