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 3d0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.041 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 L N 1.427 122.618 121.223 -0.053 0.000 2.433 2 L HA 0.322 4.645 4.340 -0.028 0.000 0.275 2 L C -0.010 176.864 176.870 0.007 0.000 1.128 2 L CA 0.151 54.963 54.840 -0.047 0.000 0.875 2 L CB 0.466 42.503 42.059 -0.037 0.000 1.171 2 L HN 0.629 nan 8.230 nan 0.000 0.463 3 Q N 6.144 125.952 119.800 0.013 0.000 2.256 3 Q HA 0.394 4.717 4.340 -0.028 0.000 0.254 3 Q C -0.967 175.059 176.000 0.043 0.000 0.916 3 Q CA -0.250 55.573 55.803 0.032 0.000 0.932 3 Q CB 2.208 30.965 28.738 0.030 0.000 1.207 3 Q HN 0.656 nan 8.270 nan 0.000 0.426 4 L N 2.561 123.813 121.223 0.049 0.000 2.319 4 L HA 0.380 4.703 4.340 -0.028 0.000 0.281 4 L C -0.480 176.430 176.870 0.067 0.000 1.005 4 L CA -0.379 54.489 54.840 0.045 0.000 0.828 4 L CB 1.809 43.877 42.059 0.015 0.000 1.227 4 L HN 0.484 nan 8.230 nan 0.000 0.415 5 T N 2.674 117.273 114.554 0.075 0.000 2.758 5 T HA 0.329 4.662 4.350 -0.028 0.000 0.285 5 T C -0.225 174.538 174.700 0.105 0.000 0.981 5 T CA -0.467 61.684 62.100 0.085 0.000 0.965 5 T CB 1.515 70.428 68.868 0.075 0.000 0.927 5 T HN 0.459 nan 8.240 nan 0.000 0.448 6 Q N 1.830 121.699 119.800 0.115 0.000 2.257 6 Q HA 0.578 4.901 4.340 -0.028 0.000 0.255 6 Q C -0.664 175.414 176.000 0.130 0.000 0.920 6 Q CA -0.434 55.458 55.803 0.149 0.000 0.927 6 Q CB 1.214 30.049 28.738 0.162 0.000 1.229 6 Q HN 0.573 nan 8.270 nan 0.000 0.433 7 S N 3.725 119.511 115.700 0.144 0.000 2.571 7 S HA 0.539 4.992 4.470 -0.028 0.000 0.284 7 S C -2.565 172.090 174.600 0.092 0.000 1.128 7 S CA -1.087 57.175 58.200 0.103 0.000 0.970 7 S CB 1.809 65.061 63.200 0.086 0.000 1.039 7 S HN 0.461 nan 8.310 nan 0.000 0.485 8 P HA 0.243 nan 4.420 nan 0.000 0.281 8 P C 0.726 178.067 177.300 0.069 0.000 1.249 8 P CA -0.491 62.645 63.100 0.060 0.000 0.810 8 P CB 1.255 32.981 31.700 0.044 0.000 1.008 9 S N 0.981 116.718 115.700 0.060 0.000 2.399 9 S HA -0.061 4.392 4.470 -0.028 0.000 0.231 9 S C 0.928 175.562 174.600 0.057 0.000 1.022 9 S CA 1.126 59.361 58.200 0.059 0.000 0.983 9 S CB -0.531 62.699 63.200 0.050 0.000 0.803 9 S HN 0.653 nan 8.310 nan 0.000 0.480 10 S N -0.442 115.290 115.700 0.053 0.000 2.549 10 S HA 0.734 5.187 4.470 -0.028 0.000 0.280 10 S C -1.277 173.365 174.600 0.070 0.000 1.109 10 S CA -0.885 57.352 58.200 0.061 0.000 0.905 10 S CB 1.650 64.870 63.200 0.034 0.000 1.081 10 S HN 0.633 nan 8.310 nan 0.000 0.477 11 L N 3.073 124.359 121.223 0.105 0.000 2.526 11 L HA 0.653 4.976 4.340 -0.028 0.000 0.263 11 L C -1.154 175.822 176.870 0.178 0.000 0.943 11 L CA -0.278 54.630 54.840 0.113 0.000 0.859 11 L CB 2.174 44.285 42.059 0.087 0.000 1.313 11 L HN 0.861 nan 8.230 nan 0.000 0.406 12 S N 3.322 119.132 115.700 0.184 0.000 2.451 12 S HA 0.972 5.425 4.470 -0.028 0.000 0.301 12 S C -0.333 174.404 174.600 0.228 0.000 1.116 12 S CA -0.222 58.136 58.200 0.264 0.000 1.093 12 S CB 1.863 65.264 63.200 0.335 0.000 1.017 12 S HN 0.932 nan 8.310 nan 0.000 0.482 13 A N 2.256 125.256 122.820 0.299 0.000 2.583 13 A HA 0.913 5.216 4.320 -0.028 0.000 0.289 13 A C -0.593 177.201 177.584 0.350 0.000 1.151 13 A CA -0.894 51.294 52.037 0.252 0.000 0.695 13 A CB 1.251 20.352 19.000 0.168 0.000 1.290 13 A HN 0.772 nan 8.150 nan 0.000 0.419 14 S N -0.791 115.055 115.700 0.244 0.000 2.600 14 S HA 0.597 5.050 4.470 -0.028 0.000 0.300 14 S C -0.332 174.402 174.600 0.223 0.000 1.087 14 S CA -0.622 57.734 58.200 0.261 0.000 0.965 14 S CB 1.637 64.908 63.200 0.119 0.000 1.089 14 S HN 0.857 nan 8.310 nan 0.000 0.496 15 V N 1.997 122.060 119.914 0.248 0.000 2.617 15 V HA 0.344 4.447 4.120 -0.028 0.000 0.304 15 V C 1.482 177.602 176.094 0.043 0.000 1.040 15 V CA 1.626 64.002 62.300 0.127 0.000 1.149 15 V CB -0.190 31.714 31.823 0.134 0.000 0.914 15 V HN 1.358 nan 8.190 nan 0.000 0.487 16 G N 3.403 112.195 108.800 -0.012 0.000 2.175 16 G HA2 -0.180 3.763 3.960 -0.028 0.000 0.244 16 G HA3 -0.180 3.763 3.960 -0.028 0.000 0.244 16 G C -0.093 174.784 174.900 -0.038 0.000 0.982 16 G CA 0.057 45.140 45.100 -0.028 0.000 0.641 16 G HN 0.686 nan 8.290 nan 0.000 0.527 17 D N -0.233 120.146 120.400 -0.036 0.000 2.358 17 D HA 0.508 5.131 4.640 -0.028 0.000 0.244 17 D C 0.744 176.995 176.300 -0.080 0.000 1.163 17 D CA -0.194 53.782 54.000 -0.039 0.000 0.945 17 D CB 0.655 41.448 40.800 -0.012 0.000 1.152 17 D HN 0.364 nan 8.370 nan 0.000 0.451 18 R N 1.702 122.158 120.500 -0.075 0.000 2.288 18 R HA 0.455 4.778 4.340 -0.028 0.000 0.326 18 R C -0.777 175.464 176.300 -0.099 0.000 0.959 18 R CA -0.506 55.534 56.100 -0.101 0.000 0.834 18 R CB 0.023 30.272 30.300 -0.085 0.000 1.157 18 R HN 0.555 nan 8.270 nan 0.000 0.470 19 I N 0.104 120.593 120.570 -0.134 0.000 2.646 19 I HA 0.620 4.773 4.170 -0.028 0.000 0.299 19 I C -1.041 174.977 176.117 -0.165 0.000 1.036 19 I CA -0.683 60.540 61.300 -0.129 0.000 1.074 19 I CB 2.717 40.639 38.000 -0.130 0.000 1.258 19 I HN 0.319 nan 8.210 nan 0.000 0.430 20 T N 6.528 120.998 114.554 -0.140 0.000 2.886 20 T HA 0.656 4.989 4.350 -0.028 0.000 0.292 20 T C -0.358 174.258 174.700 -0.140 0.000 1.012 20 T CA -0.490 61.514 62.100 -0.160 0.000 0.982 20 T CB 1.633 70.434 68.868 -0.112 0.000 1.018 20 T HN 0.674 nan 8.240 nan 0.000 0.451 21 I N 0.231 120.685 120.570 -0.193 0.000 2.828 21 I HA 0.859 5.012 4.170 -0.028 0.000 0.302 21 I C -0.261 175.862 176.117 0.010 0.000 1.101 21 I CA -0.933 60.312 61.300 -0.092 0.000 1.031 21 I CB 2.530 40.469 38.000 -0.101 0.000 1.231 21 I HN 0.683 nan 8.210 nan 0.000 0.427 22 T N 1.386 116.040 114.554 0.166 0.000 2.942 22 T HA 0.619 4.952 4.350 -0.028 0.000 0.289 22 T C -0.771 174.180 174.700 0.419 0.000 1.044 22 T CA -0.723 61.561 62.100 0.307 0.000 1.023 22 T CB 1.641 70.620 68.868 0.184 0.000 1.123 22 T HN 0.937 nan 8.240 nan 0.000 0.512 23 c N 2.240 121.094 118.600 0.422 0.000 2.522 23 c HA 0.709 5.262 4.570 -0.028 0.000 0.344 23 c C -0.333 173.901 174.090 0.240 0.000 1.104 23 c CA -0.607 55.871 56.329 0.248 0.000 1.317 23 c CB -0.043 42.470 42.510 0.004 0.000 1.896 23 c HN 1.104 nan 8.230 nan 0.000 0.443 24 R N 3.435 124.036 120.500 0.169 0.000 2.368 24 R HA 0.764 5.088 4.340 -0.028 0.000 0.302 24 R C -0.223 176.154 176.300 0.129 0.000 1.002 24 R CA 0.038 56.232 56.100 0.156 0.000 0.929 24 R CB 1.571 31.936 30.300 0.109 0.000 1.073 24 R HN 0.898 nan 8.270 nan 0.000 0.464 25 A N 1.345 124.256 122.820 0.152 0.000 2.342 25 A HA 0.291 4.594 4.320 -0.028 0.000 0.323 25 A C 0.719 178.361 177.584 0.097 0.000 1.125 25 A CA -0.662 51.448 52.037 0.122 0.000 0.785 25 A CB 1.424 20.526 19.000 0.169 0.000 1.221 25 A HN 0.903 nan 8.150 nan 0.000 0.463 26 S N 1.452 117.190 115.700 0.064 0.000 2.423 26 S HA -0.037 4.416 4.470 -0.028 0.000 0.231 26 S C 0.674 175.298 174.600 0.041 0.000 1.014 26 S CA 1.006 59.230 58.200 0.040 0.000 0.965 26 S CB -0.184 63.024 63.200 0.013 0.000 0.785 26 S HN 0.755 nan 8.310 nan 0.000 0.495 27 Q N -0.303 119.537 119.800 0.066 0.000 2.451 27 Q HA 0.593 4.916 4.340 -0.028 0.000 0.281 27 Q C -0.346 175.779 176.000 0.208 0.000 1.099 27 Q CA -0.786 55.078 55.803 0.101 0.000 0.806 27 Q CB 1.954 30.701 28.738 0.016 0.000 1.419 27 Q HN 0.393 nan 8.270 nan 0.000 0.427 28 G N -0.093 108.834 108.800 0.212 0.000 2.340 28 G HA2 0.272 4.216 3.960 -0.028 0.000 0.245 28 G HA3 0.272 4.216 3.960 -0.028 0.000 0.245 28 G C 0.450 175.465 174.900 0.192 0.000 1.294 28 G CA -0.152 45.052 45.100 0.173 0.000 0.896 28 G HN 0.453 nan 8.290 nan 0.000 0.522 29 V N 0.365 120.311 119.914 0.052 0.000 3.070 29 V HA 0.328 4.431 4.120 -0.028 0.000 0.345 29 V C 1.209 177.040 176.094 -0.440 0.000 1.403 29 V CA 0.817 62.987 62.300 -0.217 0.000 1.155 29 V CB -1.286 30.532 31.823 -0.009 0.000 1.140 29 V HN 1.576 nan 8.190 nan 0.000 0.505 30 T N -0.336 114.027 114.554 -0.317 0.000 13.962 30 T HA -0.417 3.916 4.350 -0.028 0.000 0.419 30 T C 1.273 175.992 174.700 0.032 0.000 1.441 30 T CA 2.849 64.834 62.100 -0.193 0.000 2.338 30 T CB -2.334 66.327 68.868 -0.346 0.000 2.769 30 T HN 1.974 nan 8.240 nan 0.000 0.367 31 S N 1.296 116.984 115.700 -0.019 0.000 2.559 31 S HA 0.655 5.108 4.470 -0.028 0.000 0.226 31 S C 1.181 175.754 174.600 -0.045 0.000 1.000 31 S CA 0.460 58.701 58.200 0.069 0.000 0.948 31 S CB 0.282 63.506 63.200 0.039 0.000 0.870 31 S HN 1.593 nan 8.310 nan 0.000 0.497 32 A N 1.779 124.519 122.820 -0.133 0.000 3.051 32 A HA 0.605 4.908 4.320 -0.028 0.000 0.257 32 A C -0.174 177.219 177.584 -0.318 0.000 1.785 32 A CA -0.260 51.669 52.037 -0.181 0.000 1.420 32 A CB -0.909 18.009 19.000 -0.137 0.000 1.063 32 A HN 0.695 nan 8.150 nan 0.000 0.630 33 L N 0.775 121.759 121.223 -0.399 0.000 2.409 33 L HA 0.785 5.108 4.340 -0.028 0.000 0.272 33 L C -0.210 176.390 176.870 -0.451 0.000 0.980 33 L CA -0.236 54.243 54.840 -0.601 0.000 0.826 33 L CB 1.856 43.202 42.059 -1.188 0.000 1.268 33 L HN 0.339 nan 8.230 nan 0.000 0.407 34 A N 3.723 126.266 122.820 -0.462 0.000 2.330 34 A HA 0.810 5.113 4.320 -0.028 0.000 0.329 34 A C -1.980 175.277 177.584 -0.545 0.000 1.135 34 A CA -0.455 51.342 52.037 -0.399 0.000 0.817 34 A CB 0.827 19.606 19.000 -0.369 0.000 1.269 34 A HN 0.758 nan 8.150 nan 0.000 0.469 35 W N -0.093 120.970 121.300 -0.394 0.000 2.702 35 W HA 0.663 5.309 4.660 -0.023 0.000 0.331 35 W C -1.292 175.000 176.519 -0.378 0.000 1.049 35 W CA 0.050 57.267 57.345 -0.213 0.000 1.230 35 W CB 1.697 31.124 29.460 -0.054 0.000 1.408 35 W HN 0.624 nan 8.180 nan 0.000 0.492 36 Y N 1.046 121.609 120.300 0.438 0.000 2.545 36 Y HA 0.564 5.100 4.550 -0.023 0.000 0.348 36 Y C -0.132 175.899 175.900 0.218 0.000 1.002 36 Y CA -1.678 56.588 58.100 0.276 0.000 1.039 36 Y CB 1.973 40.582 38.460 0.248 0.000 1.271 36 Y HN 0.262 nan 8.280 nan 0.000 0.467 37 R N 2.076 122.682 120.500 0.177 0.000 2.445 37 R HA 0.452 4.775 4.340 -0.028 0.000 0.308 37 R C -1.421 174.834 176.300 -0.074 0.000 0.961 37 R CA -0.618 55.359 56.100 -0.205 0.000 0.862 37 R CB 1.426 31.580 30.300 -0.243 0.000 1.144 37 R HN 0.894 nan 8.270 nan 0.000 0.447 38 Q N 4.274 124.004 119.800 -0.117 0.000 2.309 38 Q HA 0.280 4.603 4.340 -0.028 0.000 0.270 38 Q C -1.246 174.739 176.000 -0.025 0.000 1.023 38 Q CA -0.750 55.051 55.803 -0.002 0.000 0.758 38 Q CB 1.535 30.341 28.738 0.112 0.000 1.247 38 Q HN 0.519 nan 8.270 nan 0.000 0.455 39 K N 4.285 124.681 120.400 -0.007 0.000 2.144 39 K HA 0.401 4.704 4.320 -0.028 0.000 0.270 39 K C -2.324 174.295 176.600 0.032 0.000 1.005 39 K CA -1.856 54.441 56.287 0.018 0.000 0.932 39 K CB 0.747 33.263 32.500 0.027 0.000 1.021 39 K HN 0.466 nan 8.250 nan 0.000 0.462 40 P HA -0.133 nan 4.420 nan 0.000 0.261 40 P C 0.585 177.903 177.300 0.031 0.000 1.183 40 P CA 0.948 64.076 63.100 0.046 0.000 0.761 40 P CB 0.424 32.158 31.700 0.057 0.000 0.785 41 G N 2.290 111.103 108.800 0.022 0.000 2.199 41 G HA2 -0.211 3.732 3.960 -0.028 0.000 0.254 41 G HA3 -0.211 3.732 3.960 -0.028 0.000 0.254 41 G C 0.193 175.095 174.900 0.004 0.000 0.982 41 G CA 0.167 45.274 45.100 0.012 0.000 0.632 41 G HN 0.645 nan 8.290 nan 0.000 0.529 42 S N 2.110 117.813 115.700 0.005 0.000 2.621 42 S HA 0.758 5.211 4.470 -0.028 0.000 0.302 42 S C -2.202 172.390 174.600 -0.014 0.000 1.093 42 S CA -0.900 57.299 58.200 -0.000 0.000 1.017 42 S CB 2.796 66.001 63.200 0.008 0.000 1.077 42 S HN 0.342 nan 8.310 nan 0.000 0.517 43 P HA 0.333 nan 4.420 nan 0.000 0.274 43 P C -2.831 174.448 177.300 -0.036 0.000 1.246 43 P CA -1.531 61.541 63.100 -0.046 0.000 0.795 43 P CB -0.871 30.804 31.700 -0.041 0.000 1.006 44 P HA 0.114 nan 4.420 nan 0.000 0.267 44 P C -0.461 176.880 177.300 0.068 0.000 1.200 44 P CA 0.420 63.494 63.100 -0.045 0.000 0.772 44 P CB 0.300 31.836 31.700 -0.274 0.000 0.855 45 Q N 2.483 122.391 119.800 0.180 0.000 2.320 45 Q HA 0.354 4.677 4.340 -0.028 0.000 0.268 45 Q C -1.098 175.070 176.000 0.281 0.000 1.023 45 Q CA -1.064 54.849 55.803 0.183 0.000 0.744 45 Q CB 0.899 29.678 28.738 0.070 0.000 1.246 45 Q HN 0.284 nan 8.270 nan 0.000 0.462 46 L N 4.740 126.149 121.223 0.310 0.000 2.540 46 L HA 0.014 4.337 4.340 -0.028 0.000 0.276 46 L C -0.566 176.298 176.870 -0.009 0.000 1.212 46 L CA 1.035 55.931 54.840 0.094 0.000 0.893 46 L CB 0.399 42.515 42.059 0.094 0.000 1.138 46 L HN 0.926 nan 8.230 nan 0.000 0.491 47 L N 5.107 126.282 121.223 -0.079 0.000 2.519 47 L HA 0.336 4.659 4.340 -0.028 0.000 0.194 47 L C -0.087 176.776 176.870 -0.012 0.000 1.072 47 L CA -0.126 54.651 54.840 -0.105 0.000 0.845 47 L CB 0.092 42.028 42.059 -0.206 0.000 1.138 47 L HN 0.431 nan 8.230 nan 0.000 0.487 48 I N 0.301 120.882 120.570 0.019 0.000 2.498 48 I HA 0.278 4.431 4.170 -0.028 0.000 0.290 48 I C -1.096 175.043 176.117 0.037 0.000 1.032 48 I CA -0.644 60.681 61.300 0.042 0.000 1.073 48 I CB 1.574 39.660 38.000 0.142 0.000 1.251 48 I HN 0.040 nan 8.210 nan 0.000 0.426 49 Y N 2.063 122.345 120.300 -0.031 0.000 2.468 49 Y HA 0.595 5.135 4.550 -0.017 0.000 0.342 49 Y C 0.351 176.230 175.900 -0.034 0.000 1.021 49 Y CA -1.293 56.766 58.100 -0.068 0.000 1.079 49 Y CB 1.041 39.466 38.460 -0.059 0.000 1.226 49 Y HN 0.683 nan 8.280 nan 0.000 0.460 50 D N 1.900 122.335 120.400 0.059 0.000 2.837 50 D HA -0.279 4.344 4.640 -0.028 0.000 0.230 50 D C 0.997 177.275 176.300 -0.036 0.000 1.152 50 D CA 1.850 55.851 54.000 0.001 0.000 0.736 50 D CB -1.133 39.703 40.800 0.060 0.000 1.084 50 D HN 1.685 nan 8.370 nan 0.000 0.429 51 A N -1.699 121.109 122.820 -0.020 0.000 2.617 51 A HA -0.365 3.939 4.320 -0.028 0.000 0.236 51 A C 1.791 179.457 177.584 0.138 0.000 0.551 51 A CA 2.977 55.088 52.037 0.123 0.000 1.144 51 A CB -2.116 17.050 19.000 0.277 0.000 1.384 51 A HN 1.457 nan 8.150 nan 0.000 0.694 52 S N -1.809 113.891 115.700 -0.001 0.000 2.733 52 S HA 0.537 4.990 4.470 -0.028 0.000 0.247 52 S C 0.317 174.825 174.600 -0.153 0.000 1.043 52 S CA 0.866 59.043 58.200 -0.037 0.000 1.066 52 S CB 0.293 63.482 63.200 -0.018 0.000 1.045 52 S HN 1.006 nan 8.310 nan 0.000 0.586 53 S N 2.490 117.979 115.700 -0.352 0.000 2.452 53 S HA 0.429 4.882 4.470 -0.028 0.000 0.284 53 S C -0.291 174.008 174.600 -0.502 0.000 1.171 53 S CA -0.622 57.242 58.200 -0.560 0.000 1.064 53 S CB 0.892 63.438 63.200 -1.090 0.000 0.967 53 S HN 0.538 nan 8.310 nan 0.000 0.484 54 L N 3.388 124.492 121.223 -0.198 0.000 2.462 54 L HA 0.177 4.500 4.340 -0.028 0.000 0.272 54 L C 0.533 177.456 176.870 0.089 0.000 1.166 54 L CA -0.284 54.536 54.840 -0.033 0.000 0.880 54 L CB 0.537 42.609 42.059 0.022 0.000 1.142 54 L HN 0.604 nan 8.230 nan 0.000 0.473 55 E N 3.886 124.190 120.200 0.174 0.000 2.344 55 E HA 0.007 4.340 4.350 -0.028 0.000 0.270 55 E C -0.184 176.512 176.600 0.160 0.000 1.021 55 E CA 0.060 56.629 56.400 0.281 0.000 0.887 55 E CB 1.043 30.862 29.700 0.199 0.000 0.997 55 E HN 0.517 nan 8.360 nan 0.000 0.429 56 S N 3.419 119.208 115.700 0.148 0.000 2.563 56 S HA 0.294 4.747 4.470 -0.028 0.000 0.294 56 S C 1.134 175.775 174.600 0.069 0.000 1.279 56 S CA 1.125 59.380 58.200 0.092 0.000 1.069 56 S CB -0.447 62.792 63.200 0.065 0.000 0.828 56 S HN 1.129 nan 8.310 nan 0.000 0.497 57 G N 2.771 111.610 108.800 0.065 0.000 2.195 57 G HA2 -0.218 3.725 3.960 -0.028 0.000 0.246 57 G HA3 -0.218 3.725 3.960 -0.028 0.000 0.246 57 G C 0.049 174.990 174.900 0.068 0.000 0.984 57 G CA 0.044 45.179 45.100 0.058 0.000 0.633 57 G HN 1.045 nan 8.290 nan 0.000 0.525 58 V N 2.063 122.025 119.914 0.079 0.000 2.509 58 V HA 0.494 4.597 4.120 -0.028 0.000 0.284 58 V C -1.376 174.826 176.094 0.180 0.000 1.047 58 V CA -1.544 60.815 62.300 0.099 0.000 0.952 58 V CB 1.381 33.231 31.823 0.045 0.000 0.988 58 V HN 0.122 nan 8.190 nan 0.000 0.469 59 P HA 0.010 nan 4.420 nan 0.000 0.265 59 P C 0.896 178.325 177.300 0.216 0.000 1.187 59 P CA 0.236 63.486 63.100 0.251 0.000 0.766 59 P CB 0.470 32.353 31.700 0.306 0.000 0.820 60 S N 3.541 119.289 115.700 0.079 0.000 2.469 60 S HA -0.205 4.248 4.470 -0.028 0.000 0.238 60 S C 1.549 176.125 174.600 -0.040 0.000 0.998 60 S CA 0.667 58.886 58.200 0.031 0.000 0.957 60 S CB -0.682 62.520 63.200 0.004 0.000 0.764 60 S HN 0.560 nan 8.310 nan 0.000 0.514 61 R N 0.257 120.667 120.500 -0.150 0.000 2.152 61 R HA 0.059 4.382 4.340 -0.028 0.000 0.232 61 R C -0.202 175.854 176.300 -0.407 0.000 1.117 61 R CA 0.527 56.431 56.100 -0.327 0.000 0.981 61 R CB -0.738 29.273 30.300 -0.481 0.000 0.870 61 R HN 0.443 nan 8.270 nan 0.000 0.451 62 F N 2.055 121.967 119.950 -0.065 0.000 2.396 62 F HA 0.290 4.798 4.527 -0.031 0.000 0.343 62 F C 0.572 176.312 175.800 -0.100 0.000 1.104 62 F CA -0.310 57.635 58.000 -0.093 0.000 1.161 62 F CB 1.452 40.419 39.000 -0.056 0.000 1.146 62 F HN 0.095 nan 8.300 nan 0.000 0.522 63 S N 0.707 116.421 115.700 0.024 0.000 2.570 63 S HA 0.929 5.382 4.470 -0.028 0.000 0.270 63 S C -0.765 173.778 174.600 -0.095 0.000 1.149 63 S CA -0.851 57.329 58.200 -0.033 0.000 0.837 63 S CB 1.730 64.896 63.200 -0.057 0.000 1.124 63 S HN 1.003 nan 8.310 nan 0.000 0.465 64 G N 0.041 108.804 108.800 -0.061 0.000 2.659 64 G HA2 0.767 4.710 3.960 -0.028 0.000 0.296 64 G HA3 0.767 4.710 3.960 -0.028 0.000 0.296 64 G C -0.964 173.958 174.900 0.036 0.000 1.369 64 G CA -0.336 44.742 45.100 -0.037 0.000 0.937 64 G HN 1.671 nan 8.290 nan 0.000 0.485 65 S N -0.923 114.836 115.700 0.097 0.000 2.596 65 S HA 0.966 5.419 4.470 -0.028 0.000 0.270 65 S C -0.139 174.523 174.600 0.104 0.000 1.155 65 S CA 0.088 58.334 58.200 0.076 0.000 0.827 65 S CB 1.738 64.939 63.200 0.001 0.000 1.130 65 S HN 2.720 nan 8.310 nan 0.000 0.467 66 G N -0.105 108.673 108.800 -0.036 0.000 2.357 66 G HA2 0.440 4.383 3.960 -0.028 0.000 0.643 66 G HA3 0.440 4.383 3.960 -0.028 0.000 0.643 66 G C -0.774 173.847 174.900 -0.465 0.000 1.358 66 G CA -0.142 44.748 45.100 -0.350 0.000 0.986 66 G HN 1.741 nan 8.290 nan 0.000 0.620 67 S N -1.085 114.118 115.700 -0.828 0.000 2.558 67 S HA 0.786 5.239 4.470 -0.028 0.000 0.277 67 S C 0.878 175.219 174.600 -0.430 0.000 1.143 67 S CA 1.419 59.367 58.200 -0.419 0.000 0.865 67 S CB 0.966 64.079 63.200 -0.146 0.000 1.102 67 S HN 2.965 nan 8.310 nan 0.000 0.454 68 G N 2.655 111.417 108.800 -0.064 0.000 2.950 68 G HA2 -0.344 3.599 3.960 -0.028 0.000 0.299 68 G HA3 -0.344 3.599 3.960 -0.028 0.000 0.299 68 G C 0.987 175.954 174.900 0.111 0.000 1.310 68 G CA 1.479 46.577 45.100 -0.003 0.000 0.994 68 G HN 1.883 nan 8.290 nan 0.000 0.575 69 T N -1.606 112.939 114.554 -0.016 0.000 2.985 69 T HA 0.557 4.890 4.350 -0.028 0.000 0.254 69 T C 0.513 175.245 174.700 0.054 0.000 1.021 69 T CA 1.345 63.502 62.100 0.095 0.000 0.957 69 T CB 0.931 69.835 68.868 0.060 0.000 1.047 69 T HN 0.480 nan 8.240 nan 0.000 0.511 70 E N 0.575 120.625 120.200 -0.251 0.000 2.187 70 E HA 0.705 5.038 4.350 -0.028 0.000 0.268 70 E C -1.611 174.660 176.600 -0.549 0.000 0.896 70 E CA -0.586 55.693 56.400 -0.201 0.000 0.766 70 E CB 1.347 30.965 29.700 -0.137 0.000 1.142 70 E HN 0.345 nan 8.360 nan 0.000 0.408 71 F N 0.473 120.497 119.950 0.124 0.000 2.591 71 F HA 0.530 5.039 4.527 -0.030 0.000 0.309 71 F C -0.015 175.982 175.800 0.329 0.000 1.098 71 F CA -0.832 57.297 58.000 0.216 0.000 0.937 71 F CB 2.221 41.363 39.000 0.237 0.000 1.250 71 F HN 0.293 nan 8.300 nan 0.000 0.447 72 T N 0.330 115.128 114.554 0.407 0.000 2.906 72 T HA 0.821 5.154 4.350 -0.028 0.000 0.295 72 T C -1.777 172.803 174.700 -0.199 0.000 1.075 72 T CA -0.823 61.361 62.100 0.140 0.000 1.005 72 T CB 2.052 70.925 68.868 0.009 0.000 1.136 72 T HN 0.602 nan 8.240 nan 0.000 0.498 73 L N 1.321 122.164 121.223 -0.634 0.000 2.381 73 L HA 0.766 5.089 4.340 -0.028 0.000 0.274 73 L C -0.809 175.768 176.870 -0.489 0.000 0.988 73 L CA -0.023 54.282 54.840 -0.892 0.000 0.824 73 L CB 2.097 43.136 42.059 -1.698 0.000 1.263 73 L HN 0.986 nan 8.230 nan 0.000 0.410 74 T N 6.193 120.554 114.554 -0.322 0.000 2.841 74 T HA 0.627 4.960 4.350 -0.028 0.000 0.283 74 T C -0.284 174.274 174.700 -0.236 0.000 1.000 74 T CA -0.166 61.788 62.100 -0.243 0.000 0.977 74 T CB 1.273 70.037 68.868 -0.173 0.000 0.979 74 T HN 0.459 nan 8.240 nan 0.000 0.446 75 I N 3.062 123.472 120.570 -0.266 0.000 2.428 75 I HA 0.159 4.312 4.170 -0.028 0.000 0.279 75 I C 1.710 177.661 176.117 -0.276 0.000 1.040 75 I CA -0.581 60.511 61.300 -0.347 0.000 1.171 75 I CB 1.359 39.132 38.000 -0.378 0.000 1.312 75 I HN 0.807 nan 8.210 nan 0.000 0.470 76 S N 2.848 118.397 115.700 -0.251 0.000 2.389 76 S HA -0.194 4.259 4.470 -0.028 0.000 0.231 76 S C 1.026 175.526 174.600 -0.167 0.000 1.052 76 S CA 1.612 59.704 58.200 -0.180 0.000 1.053 76 S CB -0.188 62.916 63.200 -0.159 0.000 0.886 76 S HN 0.661 nan 8.310 nan 0.000 0.456 77 T N 1.054 115.484 114.554 -0.207 0.000 3.143 77 T HA 0.428 4.761 4.350 -0.028 0.000 0.312 77 T C -1.012 173.562 174.700 -0.211 0.000 0.986 77 T CA -0.762 61.238 62.100 -0.168 0.000 1.024 77 T CB 0.853 69.644 68.868 -0.128 0.000 1.030 77 T HN 0.319 nan 8.240 nan 0.000 0.448 78 L N 5.723 126.833 121.223 -0.190 0.000 2.367 78 L HA 0.521 4.845 4.340 -0.028 0.000 0.275 78 L C 0.351 177.112 176.870 -0.182 0.000 1.129 78 L CA -0.221 54.481 54.840 -0.231 0.000 0.839 78 L CB 0.543 42.454 42.059 -0.246 0.000 1.133 78 L HN 0.669 nan 8.230 nan 0.000 0.453 79 R N 4.849 125.239 120.500 -0.183 0.000 2.797 79 R HA 0.399 4.722 4.340 -0.028 0.000 0.251 79 R C -1.772 174.478 176.300 -0.083 0.000 1.107 79 R CA -2.055 53.996 56.100 -0.082 0.000 1.084 79 R CB -0.062 30.218 30.300 -0.033 0.000 1.205 79 R HN 0.309 nan 8.270 nan 0.000 0.515 80 P HA -0.163 nan 4.420 nan 0.000 0.216 80 P C 0.903 178.325 177.300 0.204 0.000 1.153 80 P CA 1.294 64.545 63.100 0.252 0.000 0.848 80 P CB 0.160 31.974 31.700 0.189 0.000 0.787 81 E N -0.135 120.136 120.200 0.117 0.000 2.401 81 E HA -0.197 4.136 4.350 -0.028 0.000 0.199 81 E C 0.468 177.142 176.600 0.124 0.000 1.023 81 E CA 1.071 57.543 56.400 0.121 0.000 0.859 81 E CB -0.611 29.156 29.700 0.112 0.000 0.780 81 E HN 0.196 nan 8.360 nan 0.000 0.523 82 D N -0.035 120.395 120.400 0.050 0.000 2.339 82 D HA 0.032 4.655 4.640 -0.028 0.000 0.217 82 D C -0.550 175.751 176.300 0.001 0.000 1.050 82 D CA 0.165 54.209 54.000 0.072 0.000 0.856 82 D CB -0.128 40.669 40.800 -0.005 0.000 0.922 82 D HN 0.150 nan 8.370 nan 0.000 0.518 83 F N 1.472 121.525 119.950 0.173 0.000 2.509 83 F HA 0.459 4.971 4.527 -0.024 0.000 0.350 83 F C 0.864 176.737 175.800 0.122 0.000 1.220 83 F CA -0.409 57.684 58.000 0.156 0.000 1.151 83 F CB 0.104 39.167 39.000 0.105 0.000 1.379 83 F HN -0.164 nan 8.300 nan 0.000 0.610 84 A N 1.358 124.321 122.820 0.238 0.000 2.594 84 A HA 0.803 5.106 4.320 -0.028 0.000 0.307 84 A C -0.742 176.848 177.584 0.010 0.000 1.203 84 A CA -0.752 51.324 52.037 0.065 0.000 0.644 84 A CB 0.784 19.723 19.000 -0.102 0.000 1.349 84 A HN 0.194 nan 8.150 nan 0.000 0.510 85 T N 0.717 115.197 114.554 -0.123 0.000 2.824 85 T HA 0.636 4.969 4.350 -0.028 0.000 0.280 85 T C -1.518 172.973 174.700 -0.349 0.000 0.995 85 T CA 0.292 62.315 62.100 -0.128 0.000 1.009 85 T CB 0.412 69.236 68.868 -0.075 0.000 0.955 85 T HN 0.331 nan 8.240 nan 0.000 0.452 86 Y N 1.506 121.738 120.300 -0.113 0.000 2.409 86 Y HA 0.602 5.138 4.550 -0.024 0.000 0.339 86 Y C -0.524 175.315 175.900 -0.101 0.000 1.033 86 Y CA -0.923 57.202 58.100 0.041 0.000 1.094 86 Y CB 1.283 39.840 38.460 0.162 0.000 1.210 86 Y HN 0.587 nan 8.280 nan 0.000 0.456 87 Y N 0.914 121.520 120.300 0.510 0.000 2.512 87 Y HA 0.605 5.138 4.550 -0.028 0.000 0.348 87 Y C -0.256 175.835 175.900 0.319 0.000 0.990 87 Y CA -1.357 56.987 58.100 0.406 0.000 1.033 87 Y CB 1.678 40.355 38.460 0.363 0.000 1.259 87 Y HN 0.739 nan 8.280 nan 0.000 0.461 88 c N 0.844 119.510 118.600 0.109 0.000 2.529 88 c HA 0.852 5.405 4.570 -0.028 0.000 0.329 88 c C -0.823 173.136 174.090 -0.219 0.000 1.194 88 c CA -0.749 55.283 56.329 -0.495 0.000 1.779 88 c CB 1.413 43.235 42.510 -1.147 0.000 2.322 88 c HN 0.900 nan 8.230 nan 0.000 0.500 89 Q N 1.365 120.932 119.800 -0.387 0.000 2.289 89 Q HA 0.501 4.824 4.340 -0.028 0.000 0.270 89 Q C -1.493 174.220 176.000 -0.479 0.000 1.038 89 Q CA -0.093 55.405 55.803 -0.509 0.000 0.812 89 Q CB 2.169 30.476 28.738 -0.718 0.000 1.300 89 Q HN 0.936 nan 8.270 nan 0.000 0.427 90 Q N 2.551 122.105 119.800 -0.409 0.000 2.256 90 Q HA 0.517 4.840 4.340 -0.028 0.000 0.257 90 Q C -1.179 174.604 176.000 -0.362 0.000 0.936 90 Q CA -0.390 55.209 55.803 -0.339 0.000 0.903 90 Q CB 1.405 30.028 28.738 -0.192 0.000 1.263 90 Q HN 0.623 nan 8.270 nan 0.000 0.440 91 L N 1.991 122.962 121.223 -0.420 0.000 3.255 91 L HA 0.309 4.632 4.340 -0.028 0.000 0.293 91 L C 0.272 176.914 176.870 -0.379 0.000 1.302 91 L CA -0.025 54.371 54.840 -0.740 0.000 0.977 91 L CB -0.047 41.526 42.059 -0.809 0.000 1.390 91 L HN 0.927 nan 8.230 nan 0.000 0.588 92 H N -0.326 118.544 119.070 -0.334 0.000 2.516 92 H HA 0.346 4.886 4.556 -0.026 0.000 0.284 92 H C -0.194 174.814 175.328 -0.533 0.000 0.999 92 H CA 0.488 56.277 56.048 -0.431 0.000 1.303 92 H CB 0.473 29.940 29.762 -0.492 0.000 1.452 92 H HN 0.084 nan 8.280 nan 0.000 0.530 93 F N -0.587 119.283 119.950 -0.133 0.000 2.561 93 F HA 0.354 4.864 4.527 -0.028 0.000 0.321 93 F C -1.003 174.729 175.800 -0.113 0.000 1.065 93 F CA -1.070 56.836 58.000 -0.158 0.000 0.934 93 F CB 1.103 40.089 39.000 -0.023 0.000 1.215 93 F HN -0.141 nan 8.300 nan 0.000 0.471 94 Y N 2.583 123.014 120.300 0.218 0.000 2.323 94 Y HA 0.463 4.997 4.550 -0.027 0.000 0.331 94 Y C -1.685 174.253 175.900 0.064 0.000 1.092 94 Y CA -2.317 55.810 58.100 0.045 0.000 1.150 94 Y CB 0.304 38.738 38.460 -0.043 0.000 1.200 94 Y HN 0.320 nan 8.280 nan 0.000 0.472 95 P HA 0.185 nan 4.420 nan 0.000 0.276 95 P C -1.154 176.268 177.300 0.204 0.000 1.261 95 P CA -0.484 62.724 63.100 0.179 0.000 0.800 95 P CB 0.928 32.695 31.700 0.111 0.000 1.066 96 H N -0.188 118.951 119.070 0.114 0.000 2.934 96 H HA 0.207 4.747 4.556 -0.026 0.000 0.273 96 H C 0.168 175.467 175.328 -0.048 0.000 1.121 96 H CA -0.509 55.529 56.048 -0.017 0.000 1.451 96 H CB 0.289 30.023 29.762 -0.046 0.000 1.469 96 H HN 0.323 nan 8.280 nan 0.000 0.476 97 T N 3.531 118.109 114.554 0.041 0.000 2.909 97 T HA 0.247 4.580 4.350 -0.028 0.000 0.289 97 T C -0.102 174.511 174.700 -0.144 0.000 1.005 97 T CA -0.487 61.627 62.100 0.023 0.000 1.084 97 T CB 0.916 69.813 68.868 0.047 0.000 0.975 97 T HN 0.215 nan 8.240 nan 0.000 0.509 98 F N 0.270 120.234 119.950 0.023 0.000 2.507 98 F HA 0.624 5.135 4.527 -0.028 0.000 0.327 98 F C 1.125 176.963 175.800 0.062 0.000 1.068 98 F CA -0.635 57.377 58.000 0.020 0.000 0.965 98 F CB 1.457 40.435 39.000 -0.036 0.000 1.192 98 F HN 0.774 nan 8.300 nan 0.000 0.476 99 G N 0.054 109.036 108.800 0.303 0.000 2.588 99 G HA2 0.389 4.332 3.960 -0.028 0.000 0.281 99 G HA3 0.389 4.332 3.960 -0.028 0.000 0.281 99 G C 0.921 176.019 174.900 0.330 0.000 1.236 99 G CA -0.262 44.979 45.100 0.235 0.000 0.969 99 G HN 0.904 nan 8.290 nan 0.000 0.504 100 G N -1.531 107.408 108.800 0.231 0.000 2.650 100 G HA2 0.462 4.405 3.960 -0.028 0.000 0.214 100 G HA3 0.462 4.405 3.960 -0.028 0.000 0.214 100 G C 0.975 176.012 174.900 0.229 0.000 1.136 100 G CA 0.990 46.226 45.100 0.227 0.000 0.789 100 G HN 1.980 nan 8.290 nan 0.000 0.536 101 G N -1.928 106.940 108.800 0.113 0.000 2.675 101 G HA2 0.147 4.090 3.960 -0.028 0.000 0.686 101 G HA3 0.147 4.090 3.960 -0.028 0.000 0.686 101 G C -0.624 174.225 174.900 -0.085 0.000 1.215 101 G CA -0.359 44.572 45.100 -0.281 0.000 0.777 101 G HN 0.566 nan 8.290 nan 0.000 0.638 102 T N 1.850 116.365 114.554 -0.066 0.000 2.847 102 T HA 0.549 4.882 4.350 -0.028 0.000 0.291 102 T C 0.378 175.141 174.700 0.105 0.000 0.998 102 T CA -0.601 61.542 62.100 0.073 0.000 0.967 102 T CB 1.291 70.248 68.868 0.147 0.000 0.954 102 T HN 0.690 nan 8.240 nan 0.000 0.441 103 R N 3.467 124.025 120.500 0.096 0.000 2.221 103 R HA 0.517 4.840 4.340 -0.028 0.000 0.327 103 R C -1.186 175.233 176.300 0.198 0.000 1.033 103 R CA -0.327 55.853 56.100 0.133 0.000 0.887 103 R CB 0.470 30.829 30.300 0.099 0.000 1.057 103 R HN 0.393 nan 8.270 nan 0.000 0.455 104 V N 5.743 125.825 119.914 0.279 0.000 2.357 104 V HA 0.175 4.278 4.120 -0.028 0.000 0.284 104 V C -0.230 176.141 176.094 0.461 0.000 1.018 104 V CA -0.713 61.785 62.300 0.329 0.000 0.841 104 V CB 1.233 33.248 31.823 0.320 0.000 0.991 104 V HN 0.854 nan 8.190 nan 0.000 0.437 105 D N 3.833 124.500 120.400 0.444 0.000 2.467 105 D HA 0.476 5.099 4.640 -0.028 0.000 0.245 105 D C -0.393 176.041 176.300 0.223 0.000 1.038 105 D CA -0.834 53.399 54.000 0.388 0.000 1.038 105 D CB 1.931 42.960 40.800 0.382 0.000 1.278 105 D HN 0.185 nan 8.370 nan 0.000 0.564 106 V N 0.704 120.419 119.914 -0.331 0.000 2.508 106 V HA 0.192 4.295 4.120 -0.028 0.000 0.281 106 V C 1.021 176.969 176.094 -0.243 0.000 1.041 106 V CA -0.406 61.547 62.300 -0.579 0.000 1.016 106 V CB 0.334 31.652 31.823 -0.843 0.000 0.984 106 V HN 0.464 nan 8.190 nan 0.000 0.478 107 R N 5.356 125.799 120.500 -0.095 0.000 2.390 107 R HA 0.555 4.879 4.340 -0.028 0.000 0.291 107 R C 0.059 176.199 176.300 -0.266 0.000 1.070 107 R CA -0.410 55.643 56.100 -0.077 0.000 1.014 107 R CB 0.635 30.997 30.300 0.103 0.000 1.007 107 R HN 0.953 nan 8.270 nan 0.000 0.466 108 R N 0.219 120.446 120.500 -0.455 0.000 2.795 108 R HA 0.345 4.668 4.340 -0.028 0.000 0.268 108 R C -0.992 175.251 176.300 -0.095 0.000 1.041 108 R CA -0.935 54.970 56.100 -0.324 0.000 0.927 108 R CB 0.513 30.534 30.300 -0.465 0.000 1.235 108 R HN 0.569 nan 8.270 nan 0.000 0.463 109 T N -0.823 113.723 114.554 -0.013 0.000 2.926 109 T HA 0.198 4.531 4.350 -0.028 0.000 0.307 109 T C 0.659 175.484 174.700 0.209 0.000 1.059 109 T CA -0.770 61.385 62.100 0.092 0.000 1.122 109 T CB 0.763 69.666 68.868 0.059 0.000 0.972 109 T HN 0.324 nan 8.240 nan 0.000 0.545 110 V N 2.233 122.297 119.914 0.251 0.000 2.617 110 V HA 0.390 4.493 4.120 -0.028 0.000 0.304 110 V C 0.794 177.043 176.094 0.259 0.000 1.040 110 V CA 0.308 62.793 62.300 0.308 0.000 1.149 110 V CB -0.395 31.552 31.823 0.207 0.000 0.914 110 V HN 1.228 nan 8.190 nan 0.000 0.487 111 A N 5.089 128.103 122.820 0.323 0.000 2.332 111 A HA 0.825 5.128 4.320 -0.028 0.000 0.300 111 A C 0.059 177.741 177.584 0.163 0.000 1.153 111 A CA -0.207 51.959 52.037 0.214 0.000 0.764 111 A CB 1.189 20.303 19.000 0.190 0.000 1.174 111 A HN 1.269 nan 8.150 nan 0.000 0.467 112 A N 4.493 127.360 122.820 0.079 0.000 2.371 112 A HA 0.704 5.007 4.320 -0.028 0.000 0.257 112 A C -2.132 175.408 177.584 -0.074 0.000 1.089 112 A CA -1.251 50.749 52.037 -0.063 0.000 0.794 112 A CB -0.245 18.757 19.000 0.004 0.000 1.029 112 A HN 0.627 nan 8.150 nan 0.000 0.488 113 P HA 0.182 nan 4.420 nan 0.000 0.274 113 P C -0.574 176.716 177.300 -0.016 0.000 1.237 113 P CA -0.198 62.890 63.100 -0.020 0.000 0.793 113 P CB 0.885 32.456 31.700 -0.215 0.000 0.977 114 S N 0.659 116.406 115.700 0.078 0.000 2.420 114 S HA 0.314 4.767 4.470 -0.028 0.000 0.313 114 S C 0.095 174.670 174.600 -0.042 0.000 1.079 114 S CA -0.591 57.614 58.200 0.008 0.000 1.104 114 S CB 0.303 63.634 63.200 0.219 0.000 0.969 114 S HN 0.171 nan 8.310 nan 0.000 0.471 115 V N 4.863 124.598 119.914 -0.298 0.000 2.439 115 V HA 0.582 4.685 4.120 -0.028 0.000 0.282 115 V C -0.716 175.042 176.094 -0.561 0.000 1.039 115 V CA -0.480 61.669 62.300 -0.253 0.000 0.913 115 V CB 0.408 32.105 31.823 -0.210 0.000 0.983 115 V HN 0.710 nan 8.190 nan 0.000 0.460 116 F N 4.029 123.907 119.950 -0.120 0.000 2.576 116 F HA 0.666 5.176 4.527 -0.029 0.000 0.313 116 F C -0.235 175.320 175.800 -0.408 0.000 1.078 116 F CA -0.739 57.093 58.000 -0.282 0.000 0.921 116 F CB 1.944 40.740 39.000 -0.339 0.000 1.232 116 F HN 0.319 nan 8.300 nan 0.000 0.459 117 I N 2.483 122.864 120.570 -0.316 0.000 2.509 117 I HA 0.562 4.715 4.170 -0.028 0.000 0.293 117 I C -1.756 174.095 176.117 -0.443 0.000 1.020 117 I CA -0.705 60.484 61.300 -0.185 0.000 1.088 117 I CB 1.264 39.344 38.000 0.133 0.000 1.267 117 I HN 0.417 nan 8.210 nan 0.000 0.430 118 F N 8.303 128.347 119.950 0.156 0.000 2.427 118 F HA 0.537 5.047 4.527 -0.029 0.000 0.348 118 F C -2.095 173.609 175.800 -0.160 0.000 1.125 118 F CA -2.350 55.638 58.000 -0.020 0.000 0.989 118 F CB 1.137 40.144 39.000 0.012 0.000 1.165 118 F HN 0.258 nan 8.300 nan 0.000 0.442 119 P HA 0.238 nan 4.420 nan 0.000 0.274 119 P C -2.701 174.464 177.300 -0.224 0.000 1.246 119 P CA -1.473 61.299 63.100 -0.546 0.000 0.795 119 P CB 0.338 31.474 31.700 -0.941 0.000 1.006 120 P HA 0.075 nan 4.420 nan 0.000 0.272 120 P C 0.103 177.298 177.300 -0.176 0.000 1.223 120 P CA 0.038 62.975 63.100 -0.271 0.000 0.784 120 P CB 0.201 31.593 31.700 -0.513 0.000 0.923 121 S N 0.312 115.935 115.700 -0.127 0.000 2.617 121 S HA 0.176 4.629 4.470 -0.028 0.000 0.269 121 S C 0.674 175.236 174.600 -0.063 0.000 1.292 121 S CA -0.404 57.748 58.200 -0.080 0.000 1.010 121 S CB 0.573 63.732 63.200 -0.069 0.000 0.944 121 S HN 0.325 nan 8.310 nan 0.000 0.536 122 D N 0.618 121.000 120.400 -0.030 0.000 2.178 122 D HA -0.087 4.536 4.640 -0.028 0.000 0.202 122 D C 1.650 177.942 176.300 -0.014 0.000 0.974 122 D CA 1.016 55.012 54.000 -0.007 0.000 0.841 122 D CB -0.170 40.635 40.800 0.008 0.000 0.953 122 D HN 0.843 nan 8.370 nan 0.000 0.478 123 E N 0.726 120.911 120.200 -0.024 0.000 2.072 123 E HA -0.202 4.132 4.350 -0.028 0.000 0.191 123 E C 1.980 178.562 176.600 -0.030 0.000 0.985 123 E CA 0.728 57.114 56.400 -0.024 0.000 0.801 123 E CB 0.116 29.800 29.700 -0.027 0.000 0.750 123 E HN 0.255 nan 8.360 nan 0.000 0.452 124 Q N 0.416 120.188 119.800 -0.046 0.000 2.123 124 Q HA -0.127 4.196 4.340 -0.028 0.000 0.199 124 Q C 2.375 178.346 176.000 -0.049 0.000 0.966 124 Q CA 0.759 56.530 55.803 -0.054 0.000 0.845 124 Q CB -0.038 28.653 28.738 -0.079 0.000 0.907 124 Q HN 0.350 nan 8.270 nan 0.000 0.439 125 L N 0.684 121.878 121.223 -0.048 0.000 2.189 125 L HA -0.251 4.072 4.340 -0.028 0.000 0.214 125 L C 2.234 179.104 176.870 0.000 0.000 1.097 125 L CA 1.614 56.441 54.840 -0.022 0.000 0.764 125 L CB -0.321 41.747 42.059 0.015 0.000 0.900 125 L HN 0.266 nan 8.230 nan 0.000 0.436 126 K N -0.372 120.026 120.400 -0.003 0.000 2.116 126 K HA -0.095 4.208 4.320 -0.028 0.000 0.203 126 K C 2.208 178.807 176.600 -0.003 0.000 1.052 126 K CA 1.359 57.647 56.287 0.002 0.000 0.952 126 K CB -0.338 32.162 32.500 -0.000 0.000 0.729 126 K HN 0.266 nan 8.250 nan 0.000 0.446 127 S N 0.544 116.237 115.700 -0.011 0.000 2.441 127 S HA -0.143 4.310 4.470 -0.028 0.000 0.242 127 S C 1.602 176.197 174.600 -0.008 0.000 1.018 127 S CA 1.369 59.562 58.200 -0.013 0.000 0.988 127 S CB -0.594 62.594 63.200 -0.021 0.000 0.778 127 S HN 0.568 nan 8.310 nan 0.000 0.498 128 G N -1.153 107.644 108.800 -0.005 0.000 2.168 128 G HA2 -0.121 3.822 3.960 -0.028 0.000 0.197 128 G HA3 -0.121 3.822 3.960 -0.028 0.000 0.197 128 G C 0.106 175.006 174.900 -0.000 0.000 0.997 128 G CA 0.075 45.178 45.100 0.004 0.000 0.658 128 G HN 0.768 nan 8.290 nan 0.000 0.513 129 T N 0.025 114.567 114.554 -0.020 0.000 2.906 129 T HA 0.784 5.117 4.350 -0.028 0.000 0.295 129 T C -0.410 174.239 174.700 -0.085 0.000 1.061 129 T CA 0.360 62.438 62.100 -0.037 0.000 1.000 129 T CB 2.001 70.845 68.868 -0.039 0.000 1.103 129 T HN 1.470 nan 8.240 nan 0.000 0.486 130 A N 1.695 124.442 122.820 -0.121 0.000 2.311 130 A HA 0.716 5.019 4.320 -0.028 0.000 0.306 130 A C -0.350 177.093 177.584 -0.235 0.000 1.189 130 A CA -0.625 51.256 52.037 -0.260 0.000 0.791 130 A CB 0.903 19.641 19.000 -0.436 0.000 1.172 130 A HN 0.620 nan 8.150 nan 0.000 0.481 131 S N 1.254 116.823 115.700 -0.219 0.000 2.474 131 S HA 0.505 4.958 4.470 -0.028 0.000 0.321 131 S C -0.353 174.150 174.600 -0.162 0.000 1.080 131 S CA -0.515 57.583 58.200 -0.170 0.000 1.106 131 S CB 1.251 64.386 63.200 -0.107 0.000 0.984 131 S HN 1.274 nan 8.310 nan 0.000 0.464 132 V N 5.398 125.208 119.914 -0.173 0.000 2.483 132 V HA 0.883 4.986 4.120 -0.028 0.000 0.295 132 V C -0.375 175.770 176.094 0.086 0.000 1.035 132 V CA -0.537 61.747 62.300 -0.028 0.000 0.896 132 V CB 1.468 33.316 31.823 0.041 0.000 0.986 132 V HN 0.689 nan 8.190 nan 0.000 0.447 133 V N 4.597 124.731 119.914 0.366 0.000 2.769 133 V HA 0.763 4.866 4.120 -0.028 0.000 0.312 133 V C -0.487 176.016 176.094 0.682 0.000 1.061 133 V CA -0.564 62.054 62.300 0.530 0.000 0.931 133 V CB 1.196 33.239 31.823 0.366 0.000 1.010 133 V HN 1.171 nan 8.190 nan 0.000 0.433 134 c N 6.313 125.279 118.600 0.610 0.000 2.319 134 c HA 0.787 5.341 4.570 -0.028 0.000 0.323 134 c C -0.507 173.742 174.090 0.265 0.000 1.277 134 c CA -0.539 55.959 56.329 0.282 0.000 1.517 134 c CB 0.361 42.788 42.510 -0.138 0.000 2.206 134 c HN 1.101 nan 8.230 nan 0.000 0.486 135 L N 7.011 128.409 121.223 0.291 0.000 2.272 135 L HA 0.699 5.022 4.340 -0.028 0.000 0.289 135 L C -1.112 175.925 176.870 0.278 0.000 1.032 135 L CA -0.013 55.025 54.840 0.329 0.000 0.810 135 L CB 1.055 43.388 42.059 0.457 0.000 1.205 135 L HN 0.564 nan 8.230 nan 0.000 0.422 136 L N 5.466 126.833 121.223 0.241 0.000 2.283 136 L HA 0.474 4.797 4.340 -0.028 0.000 0.281 136 L C -0.283 176.836 176.870 0.415 0.000 1.033 136 L CA -0.002 54.962 54.840 0.208 0.000 0.848 136 L CB 0.653 42.718 42.059 0.011 0.000 1.226 136 L HN 0.637 nan 8.230 nan 0.000 0.429 137 N N 2.551 121.475 118.700 0.374 0.000 2.438 137 N HA 0.302 5.025 4.740 -0.028 0.000 0.282 137 N C -0.374 175.310 175.510 0.291 0.000 1.037 137 N CA -0.207 53.038 53.050 0.326 0.000 0.942 137 N CB 0.555 39.222 38.487 0.300 0.000 1.136 137 N HN 0.495 nan 8.380 nan 0.000 0.481 138 N N 1.729 120.523 118.700 0.158 0.000 2.614 138 N HA -0.239 4.484 4.740 -0.028 0.000 0.276 138 N C -1.295 174.286 175.510 0.119 0.000 1.119 138 N CA 0.430 53.510 53.050 0.050 0.000 0.742 138 N CB -1.201 37.318 38.487 0.054 0.000 0.900 138 N HN 0.396 nan 8.380 nan 0.000 0.549 139 F N -0.731 119.269 119.950 0.084 0.000 2.618 139 F HA 0.856 5.366 4.527 -0.028 0.000 0.332 139 F C -0.496 175.479 175.800 0.292 0.000 1.061 139 F CA -1.309 56.714 58.000 0.039 0.000 0.974 139 F CB 1.146 40.001 39.000 -0.242 0.000 1.310 139 F HN 0.042 nan 8.300 nan 0.000 0.491 140 Y N 1.476 122.031 120.300 0.425 0.000 2.409 140 Y HA 0.424 4.956 4.550 -0.029 0.000 0.321 140 Y C -2.977 173.221 175.900 0.496 0.000 1.209 140 Y CA -2.175 56.184 58.100 0.430 0.000 1.086 140 Y CB 2.141 40.729 38.460 0.213 0.000 1.320 140 Y HN 0.526 nan 8.280 nan 0.000 0.440 141 P HA 0.139 nan 4.420 nan 0.000 0.277 141 P C 0.268 177.579 177.300 0.018 0.000 1.276 141 P CA -0.043 62.588 63.100 -0.781 0.000 0.788 141 P CB 1.084 32.361 31.700 -0.704 0.000 1.114 142 R N 0.238 120.622 120.500 -0.194 0.000 2.096 142 R HA -0.125 4.198 4.340 -0.028 0.000 0.235 142 R C 0.923 177.269 176.300 0.077 0.000 1.127 142 R CA 1.131 57.071 56.100 -0.266 0.000 0.968 142 R CB -0.271 29.515 30.300 -0.856 0.000 0.861 142 R HN 0.620 nan 8.270 nan 0.000 0.440 143 E N 0.244 120.421 120.200 -0.038 0.000 2.338 143 E HA 0.399 4.732 4.350 -0.028 0.000 0.272 143 E C -1.257 175.330 176.600 -0.021 0.000 1.029 143 E CA -0.220 56.163 56.400 -0.029 0.000 0.872 143 E CB 1.367 31.020 29.700 -0.078 0.000 1.015 143 E HN 0.295 nan 8.360 nan 0.000 0.417 144 A N 3.128 125.929 122.820 -0.031 0.000 2.606 144 A HA 0.577 4.880 4.320 -0.028 0.000 0.293 144 A C -1.285 176.244 177.584 -0.091 0.000 1.082 144 A CA -1.012 50.964 52.037 -0.102 0.000 0.685 144 A CB 2.054 20.856 19.000 -0.330 0.000 1.284 144 A HN 0.493 nan 8.150 nan 0.000 0.408 145 K N 1.051 121.387 120.400 -0.107 0.000 2.471 145 K HA 0.593 4.896 4.320 -0.028 0.000 0.252 145 K C -1.649 174.880 176.600 -0.118 0.000 0.938 145 K CA -0.398 55.837 56.287 -0.086 0.000 0.796 145 K CB 2.079 34.537 32.500 -0.071 0.000 1.161 145 K HN 0.492 nan 8.250 nan 0.000 0.425 146 V N 3.707 123.555 119.914 -0.111 0.000 2.409 146 V HA 0.357 4.460 4.120 -0.028 0.000 0.291 146 V C -0.398 175.592 176.094 -0.172 0.000 1.020 146 V CA -0.759 61.426 62.300 -0.192 0.000 0.848 146 V CB 1.692 33.390 31.823 -0.208 0.000 0.990 146 V HN 0.642 nan 8.190 nan 0.000 0.430 147 Q N 3.194 122.861 119.800 -0.221 0.000 2.330 147 Q HA 0.415 4.738 4.340 -0.028 0.000 0.269 147 Q C -1.576 174.325 176.000 -0.164 0.000 1.022 147 Q CA -0.476 55.257 55.803 -0.116 0.000 0.796 147 Q CB 2.422 31.122 28.738 -0.063 0.000 1.271 147 Q HN 0.733 nan 8.270 nan 0.000 0.450 148 W N 2.540 123.843 121.300 0.005 0.000 2.376 148 W HA 0.428 5.071 4.660 -0.028 0.000 0.322 148 W C -0.015 176.489 176.519 -0.025 0.000 1.160 148 W CA -0.371 56.980 57.345 0.011 0.000 1.218 148 W CB 1.132 30.615 29.460 0.038 0.000 1.205 148 W HN 0.208 nan 8.180 nan 0.000 0.559 149 K N 2.162 122.697 120.400 0.226 0.000 2.482 149 K HA 0.585 4.888 4.320 -0.028 0.000 0.251 149 K C -1.540 175.029 176.600 -0.052 0.000 0.936 149 K CA -0.982 55.335 56.287 0.051 0.000 0.791 149 K CB 2.519 35.013 32.500 -0.010 0.000 1.213 149 K HN 0.139 nan 8.250 nan 0.000 0.428 150 V N 2.841 122.650 119.914 -0.176 0.000 2.407 150 V HA 0.130 4.233 4.120 -0.028 0.000 0.291 150 V C -0.444 175.440 176.094 -0.350 0.000 1.018 150 V CA -0.726 61.320 62.300 -0.422 0.000 0.842 150 V CB 1.372 32.898 31.823 -0.495 0.000 0.996 150 V HN 0.863 nan 8.190 nan 0.000 0.426 151 D N 4.039 124.246 120.400 -0.323 0.000 2.701 151 D HA -0.256 4.367 4.640 -0.028 0.000 0.235 151 D C 1.090 177.317 176.300 -0.121 0.000 1.155 151 D CA 1.455 55.352 54.000 -0.172 0.000 0.649 151 D CB -0.997 39.760 40.800 -0.071 0.000 1.050 151 D HN 1.002 nan 8.370 nan 0.000 0.425 152 N N -2.511 116.116 118.700 -0.122 0.000 2.863 152 N HA -0.296 4.427 4.740 -0.028 0.000 0.245 152 N C -0.066 175.402 175.510 -0.070 0.000 1.001 152 N CA 0.823 53.824 53.050 -0.081 0.000 0.901 152 N CB -0.566 37.885 38.487 -0.059 0.000 1.124 152 N HN 0.452 nan 8.380 nan 0.000 0.582 153 A N 1.114 123.877 122.820 -0.095 0.000 2.320 153 A HA 0.484 4.787 4.320 -0.028 0.000 0.287 153 A C 0.165 177.719 177.584 -0.051 0.000 1.181 153 A CA -0.361 51.630 52.037 -0.076 0.000 0.831 153 A CB 0.840 19.774 19.000 -0.110 0.000 1.102 153 A HN 0.315 nan 8.150 nan 0.000 0.513 154 L N 2.872 124.082 121.223 -0.022 0.000 2.477 154 L HA 0.168 4.491 4.340 -0.028 0.000 0.272 154 L C 0.017 176.901 176.870 0.023 0.000 1.157 154 L CA 0.576 55.422 54.840 0.010 0.000 0.889 154 L CB 0.303 42.367 42.059 0.009 0.000 1.158 154 L HN 0.656 nan 8.230 nan 0.000 0.473 155 Q N 3.719 123.560 119.800 0.069 0.000 2.267 155 Q HA 0.396 4.720 4.340 -0.028 0.000 0.255 155 Q C -0.569 175.481 176.000 0.083 0.000 0.923 155 Q CA -0.059 55.786 55.803 0.069 0.000 0.925 155 Q CB 1.522 30.322 28.738 0.103 0.000 1.195 155 Q HN 0.699 nan 8.270 nan 0.000 0.417 156 S N 0.022 115.750 115.700 0.048 0.000 2.575 156 S HA 0.581 5.034 4.470 -0.028 0.000 0.278 156 S C 0.369 174.989 174.600 0.033 0.000 1.139 156 S CA 0.375 58.605 58.200 0.049 0.000 0.954 156 S CB 0.905 64.127 63.200 0.036 0.000 1.054 156 S HN 0.867 nan 8.310 nan 0.000 0.483 157 G N 3.963 112.786 108.800 0.038 0.000 2.176 157 G HA2 -0.244 3.699 3.960 -0.028 0.000 0.253 157 G HA3 -0.244 3.699 3.960 -0.028 0.000 0.253 157 G C 0.053 174.960 174.900 0.013 0.000 0.979 157 G CA 0.520 45.635 45.100 0.025 0.000 0.641 157 G HN 1.143 nan 8.290 nan 0.000 0.530 158 N N 0.060 118.762 118.700 0.002 0.000 2.291 158 N HA 0.410 5.134 4.740 -0.028 0.000 0.244 158 N C 0.210 175.680 175.510 -0.065 0.000 1.216 158 N CA 0.538 53.569 53.050 -0.032 0.000 0.879 158 N CB 0.426 38.884 38.487 -0.049 0.000 1.167 158 N HN 0.897 nan 8.380 nan 0.000 0.515 159 S N -1.236 114.457 115.700 -0.011 0.000 2.599 159 S HA 0.656 5.109 4.470 -0.028 0.000 0.287 159 S C -0.918 173.726 174.600 0.073 0.000 1.105 159 S CA -0.686 57.522 58.200 0.012 0.000 0.899 159 S CB 2.561 65.832 63.200 0.118 0.000 1.100 159 S HN 0.122 nan 8.310 nan 0.000 0.482 160 Q N 0.071 119.929 119.800 0.097 0.000 2.456 160 Q HA 0.578 4.901 4.340 -0.028 0.000 0.284 160 Q C -1.633 174.449 176.000 0.136 0.000 1.061 160 Q CA -0.724 55.137 55.803 0.097 0.000 0.799 160 Q CB 2.693 31.468 28.738 0.061 0.000 1.445 160 Q HN 0.912 nan 8.270 nan 0.000 0.411 161 E N -0.630 119.643 120.200 0.121 0.000 2.412 161 E HA 0.728 5.061 4.350 -0.028 0.000 0.279 161 E C -1.507 175.159 176.600 0.110 0.000 0.984 161 E CA -0.891 55.590 56.400 0.135 0.000 0.788 161 E CB 1.935 31.725 29.700 0.150 0.000 1.277 161 E HN 0.498 nan 8.360 nan 0.000 0.455 162 S N 0.126 115.897 115.700 0.118 0.000 2.564 162 S HA 0.715 5.169 4.470 -0.028 0.000 0.274 162 S C -0.983 173.695 174.600 0.130 0.000 1.124 162 S CA -0.746 57.518 58.200 0.106 0.000 0.869 162 S CB 1.646 64.898 63.200 0.087 0.000 1.105 162 S HN 0.458 nan 8.310 nan 0.000 0.472 163 V N 2.044 122.035 119.914 0.128 0.000 2.680 163 V HA 0.693 4.796 4.120 -0.028 0.000 0.309 163 V C 0.717 176.898 176.094 0.144 0.000 1.052 163 V CA -0.559 61.837 62.300 0.159 0.000 0.908 163 V CB 1.835 33.753 31.823 0.157 0.000 1.001 163 V HN 1.170 nan 8.190 nan 0.000 0.431 164 T N 0.677 115.319 114.554 0.147 0.000 2.816 164 T HA 0.489 4.822 4.350 -0.028 0.000 0.282 164 T C -0.044 174.752 174.700 0.160 0.000 0.993 164 T CA -0.625 61.540 62.100 0.108 0.000 0.994 164 T CB 0.973 69.874 68.868 0.056 0.000 1.025 164 T HN 0.672 nan 8.240 nan 0.000 0.529 165 E N 0.209 120.464 120.200 0.091 0.000 2.371 165 E HA 0.140 4.473 4.350 -0.028 0.000 0.257 165 E C 0.091 176.633 176.600 -0.097 0.000 1.134 165 E CA -0.565 55.890 56.400 0.091 0.000 0.919 165 E CB 0.550 30.277 29.700 0.045 0.000 1.025 165 E HN 0.634 nan 8.360 nan 0.000 0.438 166 Q N 1.683 121.329 119.800 -0.257 0.000 2.263 166 Q HA -0.093 4.230 4.340 -0.028 0.000 0.289 166 Q C -0.757 175.026 176.000 -0.360 0.000 1.061 166 Q CA 0.081 55.483 55.803 -0.669 0.000 0.927 166 Q CB 0.465 28.861 28.738 -0.571 0.000 1.154 166 Q HN 0.360 nan 8.270 nan 0.000 0.378 167 D N 1.116 121.298 120.400 -0.364 0.000 2.443 167 D HA -0.059 4.564 4.640 -0.028 0.000 0.239 167 D C 0.797 176.976 176.300 -0.201 0.000 1.136 167 D CA 0.656 54.521 54.000 -0.225 0.000 0.879 167 D CB 0.873 41.552 40.800 -0.202 0.000 1.195 167 D HN 0.575 nan 8.370 nan 0.000 0.443 168 S N 2.460 118.076 115.700 -0.140 0.000 2.496 168 S HA -0.030 4.423 4.470 -0.028 0.000 0.224 168 S C 1.179 175.709 174.600 -0.117 0.000 0.996 168 S CA 0.496 58.623 58.200 -0.123 0.000 0.927 168 S CB 0.055 63.208 63.200 -0.079 0.000 0.774 168 S HN 0.501 nan 8.310 nan 0.000 0.524 169 K N 1.021 121.354 120.400 -0.112 0.000 2.306 169 K HA 0.114 4.417 4.320 -0.028 0.000 0.200 169 K C 0.996 177.528 176.600 -0.113 0.000 1.083 169 K CA 0.961 57.191 56.287 -0.096 0.000 0.959 169 K CB 0.038 32.495 32.500 -0.071 0.000 0.994 169 K HN 0.501 nan 8.250 nan 0.000 0.492 170 D N -0.691 119.630 120.400 -0.131 0.000 2.398 170 D HA 0.070 4.693 4.640 -0.028 0.000 0.210 170 D C -0.058 176.119 176.300 -0.205 0.000 1.094 170 D CA -0.043 53.873 54.000 -0.139 0.000 0.839 170 D CB 0.540 41.279 40.800 -0.101 0.000 0.963 170 D HN -0.120 nan 8.370 nan 0.000 0.506 171 S N -0.786 114.758 115.700 -0.260 0.000 3.445 171 S HA -0.194 4.259 4.470 -0.028 0.000 0.319 171 S C 0.587 174.941 174.600 -0.411 0.000 1.209 171 S CA 1.145 59.123 58.200 -0.370 0.000 0.934 171 S CB -2.561 60.385 63.200 -0.423 0.000 0.999 171 S HN 0.840 nan 8.310 nan 0.000 0.582 172 T N -1.352 113.005 114.554 -0.327 0.000 2.897 172 T HA 0.749 5.082 4.350 -0.028 0.000 0.278 172 T C -0.214 174.182 174.700 -0.506 0.000 0.981 172 T CA -0.609 61.326 62.100 -0.275 0.000 0.973 172 T CB 1.007 69.787 68.868 -0.146 0.000 1.092 172 T HN 0.177 nan 8.240 nan 0.000 0.543 173 Y N -0.880 119.168 120.300 -0.420 0.000 2.587 173 Y HA 0.659 5.192 4.550 -0.029 0.000 0.337 173 Y C 0.421 175.851 175.900 -0.783 0.000 1.065 173 Y CA -0.892 56.864 58.100 -0.573 0.000 1.126 173 Y CB 2.602 40.654 38.460 -0.680 0.000 1.279 173 Y HN 0.730 nan 8.280 nan 0.000 0.489 174 S N 1.574 117.157 115.700 -0.195 0.000 2.548 174 S HA 0.609 5.062 4.470 -0.028 0.000 0.276 174 S C -1.742 173.030 174.600 0.287 0.000 1.129 174 S CA -0.684 57.565 58.200 0.082 0.000 0.931 174 S CB 1.548 64.799 63.200 0.085 0.000 1.068 174 S HN 0.558 nan 8.310 nan 0.000 0.480 175 L N 1.993 123.511 121.223 0.491 0.000 2.354 175 L HA 0.863 5.187 4.340 -0.028 0.000 0.269 175 L C -0.686 176.336 176.870 0.253 0.000 1.005 175 L CA -0.162 54.891 54.840 0.355 0.000 0.819 175 L CB 2.080 44.369 42.059 0.382 0.000 1.311 175 L HN 0.640 nan 8.230 nan 0.000 0.423 176 S N 1.880 117.704 115.700 0.207 0.000 2.557 176 S HA 0.645 5.098 4.470 -0.028 0.000 0.291 176 S C -1.232 173.495 174.600 0.211 0.000 1.116 176 S CA -0.409 57.913 58.200 0.204 0.000 0.992 176 S CB 1.558 64.858 63.200 0.167 0.000 1.028 176 S HN 0.682 nan 8.310 nan 0.000 0.484 177 S N 2.879 118.745 115.700 0.277 0.000 2.521 177 S HA 0.757 5.210 4.470 -0.028 0.000 0.295 177 S C -1.106 173.780 174.600 0.476 0.000 1.098 177 S CA -0.336 58.086 58.200 0.369 0.000 0.999 177 S CB 1.503 64.949 63.200 0.410 0.000 1.034 177 S HN 0.676 nan 8.310 nan 0.000 0.483 178 T N 4.661 119.402 114.554 0.311 0.000 2.840 178 T HA 0.444 4.777 4.350 -0.028 0.000 0.287 178 T C -1.106 173.510 174.700 -0.141 0.000 0.991 178 T CA -0.392 61.778 62.100 0.116 0.000 0.964 178 T CB 1.066 69.967 68.868 0.055 0.000 0.954 178 T HN 0.533 nan 8.240 nan 0.000 0.438 179 L N 4.148 125.039 121.223 -0.552 0.000 2.264 179 L HA 0.614 4.937 4.340 -0.028 0.000 0.289 179 L C -0.269 176.369 176.870 -0.386 0.000 1.044 179 L CA 0.249 54.624 54.840 -0.774 0.000 0.807 179 L CB 0.959 42.084 42.059 -1.556 0.000 1.192 179 L HN 0.580 nan 8.230 nan 0.000 0.425 180 T N 6.680 121.094 114.554 -0.234 0.000 2.786 180 T HA 0.679 5.013 4.350 -0.028 0.000 0.283 180 T C -0.346 174.300 174.700 -0.090 0.000 0.992 180 T CA -0.340 61.676 62.100 -0.140 0.000 0.954 180 T CB 0.795 69.610 68.868 -0.089 0.000 0.934 180 T HN 0.461 nan 8.240 nan 0.000 0.440 181 L N 1.768 122.955 121.223 -0.061 0.000 2.327 181 L HA 0.660 4.983 4.340 -0.028 0.000 0.258 181 L C 0.550 177.435 176.870 0.025 0.000 1.024 181 L CA -1.294 53.553 54.840 0.011 0.000 0.825 181 L CB 2.158 44.273 42.059 0.093 0.000 1.386 181 L HN 0.675 nan 8.230 nan 0.000 0.417 182 S N -0.496 115.240 115.700 0.060 0.000 2.592 182 S HA 0.142 4.595 4.470 -0.028 0.000 0.271 182 S C 0.816 175.476 174.600 0.101 0.000 1.326 182 S CA -0.439 57.796 58.200 0.058 0.000 1.024 182 S CB 1.411 64.646 63.200 0.059 0.000 0.921 182 S HN 0.775 nan 8.310 nan 0.000 0.527 183 K N 1.660 122.109 120.400 0.082 0.000 2.044 183 K HA -0.197 4.106 4.320 -0.028 0.000 0.210 183 K C 2.181 178.876 176.600 0.157 0.000 1.049 183 K CA 1.564 57.926 56.287 0.124 0.000 0.927 183 K CB -0.975 31.573 32.500 0.079 0.000 0.713 183 K HN 0.800 nan 8.250 nan 0.000 0.443 184 A N 1.742 124.625 122.820 0.103 0.000 1.873 184 A HA -0.239 4.064 4.320 -0.028 0.000 0.218 184 A C 1.764 179.410 177.584 0.104 0.000 1.193 184 A CA 2.248 54.334 52.037 0.082 0.000 0.629 184 A CB -0.840 18.193 19.000 0.056 0.000 0.826 184 A HN 0.472 nan 8.150 nan 0.000 0.447 185 D N -1.838 118.651 120.400 0.148 0.000 2.104 185 D HA -0.164 4.459 4.640 -0.028 0.000 0.194 185 D C 1.712 178.215 176.300 0.338 0.000 0.994 185 D CA 1.630 55.766 54.000 0.226 0.000 0.830 185 D CB -0.556 40.378 40.800 0.222 0.000 0.959 185 D HN 0.569 nan 8.370 nan 0.000 0.452 186 Y N 2.040 122.456 120.300 0.194 0.000 2.151 186 Y HA -0.211 4.322 4.550 -0.028 0.000 0.284 186 Y C 1.847 177.881 175.900 0.223 0.000 1.166 186 Y CA 1.557 59.794 58.100 0.229 0.000 1.163 186 Y CB -0.027 38.475 38.460 0.070 0.000 0.974 186 Y HN -0.041 nan 8.280 nan 0.000 0.511 187 E N 0.064 120.265 120.200 0.002 0.000 2.358 187 E HA -0.115 4.219 4.350 -0.028 0.000 0.195 187 E C 1.667 178.191 176.600 -0.127 0.000 1.010 187 E CA 0.758 57.089 56.400 -0.114 0.000 0.856 187 E CB -0.161 29.533 29.700 -0.009 0.000 0.795 187 E HN 0.563 nan 8.360 nan 0.000 0.504 188 K N 0.185 120.500 120.400 -0.141 0.000 2.459 188 K HA 0.032 4.335 4.320 -0.028 0.000 0.193 188 K C 0.136 176.331 176.600 -0.674 0.000 1.030 188 K CA 0.397 56.463 56.287 -0.368 0.000 1.026 188 K CB 0.169 32.407 32.500 -0.438 0.000 0.809 188 K HN 0.186 nan 8.250 nan 0.000 0.504 189 H N -1.868 117.176 119.070 -0.042 0.000 2.907 189 H HA 0.211 4.750 4.556 -0.028 0.000 0.361 189 H C 0.426 175.701 175.328 -0.088 0.000 1.194 189 H CA -0.823 55.171 56.048 -0.090 0.000 1.152 189 H CB 1.881 31.550 29.762 -0.155 0.000 1.867 189 H HN -0.304 nan 8.280 nan 0.000 0.561 190 K N 0.187 120.573 120.400 -0.024 0.000 2.274 190 K HA 0.213 4.516 4.320 -0.028 0.000 0.219 190 K C -0.510 176.026 176.600 -0.107 0.000 1.058 190 K CA 0.453 56.718 56.287 -0.036 0.000 0.920 190 K CB 0.384 32.861 32.500 -0.039 0.000 1.124 190 K HN 0.363 nan 8.250 nan 0.000 0.464 191 V N 2.309 122.076 119.914 -0.244 0.000 2.498 191 V HA 0.311 4.414 4.120 -0.028 0.000 0.279 191 V C -0.820 174.922 176.094 -0.586 0.000 1.048 191 V CA -0.642 61.485 62.300 -0.288 0.000 0.967 191 V CB 0.454 32.167 31.823 -0.184 0.000 0.988 191 V HN 0.120 nan 8.190 nan 0.000 0.473 192 Y N 3.368 123.389 120.300 -0.465 0.000 2.328 192 Y HA 0.532 5.065 4.550 -0.028 0.000 0.333 192 Y C 0.496 176.290 175.900 -0.177 0.000 0.958 192 Y CA -0.686 57.182 58.100 -0.386 0.000 1.167 192 Y CB 1.500 39.476 38.460 -0.807 0.000 1.151 192 Y HN 0.811 nan 8.280 nan 0.000 0.470 193 E N 1.492 121.740 120.200 0.081 0.000 2.288 193 E HA 0.630 4.963 4.350 -0.028 0.000 0.268 193 E C -1.483 175.143 176.600 0.043 0.000 0.885 193 E CA -1.095 55.345 56.400 0.066 0.000 0.767 193 E CB 2.247 31.934 29.700 -0.021 0.000 1.220 193 E HN 0.523 nan 8.360 nan 0.000 0.427 194 c N 2.322 120.837 118.600 -0.142 0.000 2.316 194 c HA 0.411 4.964 4.570 -0.028 0.000 0.324 194 c C -0.455 173.451 174.090 -0.307 0.000 1.226 194 c CA -0.282 55.762 56.329 -0.474 0.000 1.450 194 c CB -0.027 42.096 42.510 -0.645 0.000 2.123 194 c HN 0.920 nan 8.230 nan 0.000 0.454 195 E N 4.651 124.682 120.200 -0.283 0.000 2.113 195 E HA 0.583 4.916 4.350 -0.028 0.000 0.273 195 E C -1.157 175.322 176.600 -0.201 0.000 0.924 195 E CA -0.361 55.925 56.400 -0.191 0.000 0.764 195 E CB 1.322 30.944 29.700 -0.130 0.000 1.104 195 E HN 0.655 nan 8.360 nan 0.000 0.406 196 V N 4.196 124.003 119.914 -0.178 0.000 2.435 196 V HA 0.314 4.418 4.120 -0.028 0.000 0.290 196 V C -0.019 176.003 176.094 -0.120 0.000 1.030 196 V CA -0.560 61.638 62.300 -0.170 0.000 0.881 196 V CB 1.800 33.506 31.823 -0.194 0.000 0.983 196 V HN 0.732 nan 8.190 nan 0.000 0.445 197 T N 4.904 119.396 114.554 -0.104 0.000 2.797 197 T HA 0.551 4.884 4.350 -0.028 0.000 0.279 197 T C -0.797 173.886 174.700 -0.029 0.000 0.991 197 T CA -0.262 61.798 62.100 -0.066 0.000 0.979 197 T CB 0.364 69.189 68.868 -0.070 0.000 0.943 197 T HN 0.781 nan 8.240 nan 0.000 0.444 198 H N 2.069 121.062 119.070 -0.129 0.000 3.123 198 H HA 0.123 4.662 4.556 -0.028 0.000 0.346 198 H C 0.594 175.878 175.328 -0.072 0.000 1.138 198 H CA -0.395 55.576 56.048 -0.128 0.000 1.273 198 H CB 1.719 31.366 29.762 -0.192 0.000 1.926 198 H HN 0.726 nan 8.280 nan 0.000 0.524 199 Q N 2.790 122.324 119.800 -0.444 0.000 2.290 199 Q HA -0.114 4.209 4.340 -0.028 0.000 0.211 199 Q C 1.026 177.036 176.000 0.018 0.000 0.991 199 Q CA 2.214 57.887 55.803 -0.216 0.000 0.893 199 Q CB -0.182 28.376 28.738 -0.300 0.000 0.913 199 Q HN 0.779 nan 8.270 nan 0.000 0.428 200 G N 0.187 109.175 108.800 0.314 0.000 2.920 200 G HA2 0.151 4.094 3.960 -0.028 0.000 0.208 200 G HA3 0.151 4.094 3.960 -0.028 0.000 0.208 200 G C 0.144 175.131 174.900 0.145 0.000 1.159 200 G CA -0.216 45.043 45.100 0.265 0.000 0.784 200 G HN 0.212 nan 8.290 nan 0.000 0.535 201 L N 1.368 122.665 121.223 0.123 0.000 2.305 201 L HA 0.245 4.568 4.340 -0.028 0.000 0.284 201 L C 1.652 178.534 176.870 0.019 0.000 1.013 201 L CA -0.588 54.279 54.840 0.046 0.000 0.819 201 L CB 2.015 44.088 42.059 0.023 0.000 1.227 201 L HN 0.145 nan 8.230 nan 0.000 0.417 202 S N 0.527 116.232 115.700 0.009 0.000 2.383 202 S HA -0.057 4.396 4.470 -0.028 0.000 0.229 202 S C 0.843 175.436 174.600 -0.011 0.000 1.030 202 S CA 0.512 58.712 58.200 -0.001 0.000 1.002 202 S CB 0.013 63.212 63.200 -0.002 0.000 0.829 202 S HN 0.527 nan 8.310 nan 0.000 0.467 203 S N 1.745 117.436 115.700 -0.016 0.000 2.541 203 S HA 0.609 5.062 4.470 -0.028 0.000 0.280 203 S C -2.948 171.632 174.600 -0.033 0.000 1.112 203 S CA -1.431 56.754 58.200 -0.024 0.000 0.925 203 S CB 1.492 64.677 63.200 -0.025 0.000 1.067 203 S HN 0.078 nan 8.310 nan 0.000 0.479 204 P HA 0.029 nan 4.420 nan 0.000 0.261 204 P C -0.964 176.297 177.300 -0.064 0.000 1.173 204 P CA -0.010 63.057 63.100 -0.056 0.000 0.760 204 P CB 0.357 32.022 31.700 -0.059 0.000 0.783 205 V N 4.048 123.914 119.914 -0.081 0.000 2.532 205 V HA 0.470 4.573 4.120 -0.028 0.000 0.295 205 V C -0.377 175.652 176.094 -0.107 0.000 1.041 205 V CA 0.074 62.320 62.300 -0.090 0.000 0.926 205 V CB 1.657 33.418 31.823 -0.103 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.457 206 T N 6.989 121.486 114.554 -0.096 0.000 2.809 206 T HA 0.519 4.852 4.350 -0.028 0.000 0.284 206 T C -0.803 173.844 174.700 -0.088 0.000 0.992 206 T CA -0.664 61.378 62.100 -0.097 0.000 0.957 206 T CB 1.037 69.861 68.868 -0.074 0.000 0.942 206 T HN 0.620 nan 8.240 nan 0.000 0.439 207 K N 2.553 122.896 120.400 -0.095 0.000 2.182 207 K HA 0.775 5.078 4.320 -0.028 0.000 0.262 207 K C -0.100 176.509 176.600 0.015 0.000 0.957 207 K CA -0.635 55.615 56.287 -0.062 0.000 0.842 207 K CB 1.884 34.321 32.500 -0.105 0.000 1.099 207 K HN 0.805 nan 8.250 nan 0.000 0.438 208 S N 1.132 116.878 115.700 0.076 0.000 2.656 208 S HA 0.851 5.304 4.470 -0.028 0.000 0.273 208 S C -1.022 173.743 174.600 0.275 0.000 1.168 208 S CA -0.924 57.360 58.200 0.140 0.000 0.817 208 S CB 1.299 64.518 63.200 0.032 0.000 1.146 208 S HN 0.514 nan 8.310 nan 0.000 0.475 209 F N -1.052 118.985 119.950 0.146 0.000 2.693 209 F HA 0.702 5.212 4.527 -0.028 0.000 0.309 209 F C -1.711 174.208 175.800 0.198 0.000 1.129 209 F CA -0.997 57.090 58.000 0.146 0.000 0.948 209 F CB 0.926 40.014 39.000 0.146 0.000 1.315 209 F HN 0.528 nan 8.300 nan 0.000 0.447 210 N N 2.231 121.114 118.700 0.305 0.000 2.400 210 N HA 0.301 5.024 4.740 -0.028 0.000 0.288 210 N C 0.742 176.468 175.510 0.360 0.000 1.024 210 N CA -0.630 52.536 53.050 0.192 0.000 0.894 210 N CB 2.305 40.866 38.487 0.123 0.000 1.173 210 N HN 0.916 nan 8.380 nan 0.000 0.487 211 R N 2.128 122.807 120.500 0.298 0.000 2.113 211 R HA -0.165 4.158 4.340 -0.028 0.000 0.244 211 R C 1.643 178.066 176.300 0.204 0.000 1.142 211 R CA 2.284 58.562 56.100 0.297 0.000 0.953 211 R CB -0.405 29.896 30.300 0.002 0.000 0.860 211 R HN 0.692 nan 8.270 nan 0.000 0.438 212 G N 0.185 109.061 108.800 0.126 0.000 2.395 212 G HA2 -0.139 3.805 3.960 -0.028 0.000 0.214 212 G HA3 -0.139 3.805 3.960 -0.028 0.000 0.214 212 G C 0.099 175.063 174.900 0.107 0.000 1.177 212 G CA 0.377 45.535 45.100 0.096 0.000 0.794 212 G HN 0.478 nan 8.290 nan 0.000 0.532 213 E N 0.000 120.269 120.200 0.115 0.000 2.725 213 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 213 E CA 0.000 56.460 56.400 0.101 0.000 0.976 213 E CB 0.000 29.750 29.700 0.084 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440