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 2wzy_1_F DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNRSPM YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRER 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.852 176.870 -0.029 0.000 1.165 0 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 0 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 1 H N -0.495 118.576 119.070 0.001 0.000 2.343 1 H HA 0.072 4.628 4.556 -0.000 0.000 0.303 1 H C 1.923 177.254 175.328 0.006 0.000 1.068 1 H CA 1.794 57.843 56.048 0.001 0.000 1.359 1 H CB 0.293 30.055 29.762 0.001 0.000 1.402 1 H HN 0.415 nan 8.280 nan 0.000 0.515 2 S N 0.297 116.083 115.700 0.142 0.000 2.370 2 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 2 S C 2.102 176.734 174.600 0.053 0.000 1.033 2 S CA 1.587 59.840 58.200 0.089 0.000 1.011 2 S CB -0.098 63.145 63.200 0.071 0.000 0.852 2 S HN 0.464 nan 8.310 nan 0.000 0.457 3 Q N -0.393 119.427 119.800 0.032 0.000 2.167 3 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 3 Q C 2.176 178.167 176.000 -0.015 0.000 0.970 3 Q CA 1.202 57.009 55.803 0.005 0.000 0.855 3 Q CB -0.291 28.447 28.738 -0.001 0.000 0.911 3 Q HN 0.686 nan 8.270 nan 0.000 0.438 4 A N 0.719 123.524 122.820 -0.025 0.000 1.930 4 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 4 A C 1.742 179.315 177.584 -0.019 0.000 1.176 4 A CA 1.039 53.048 52.037 -0.046 0.000 0.632 4 A CB -0.418 18.518 19.000 -0.107 0.000 0.819 4 A HN 0.366 nan 8.150 nan 0.000 0.445 5 N N -0.131 118.583 118.700 0.023 0.000 2.166 5 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 5 N C 1.571 177.094 175.510 0.021 0.000 1.019 5 N CA 1.425 54.514 53.050 0.064 0.000 0.856 5 N CB -0.311 38.244 38.487 0.113 0.000 0.993 5 N HN 0.398 nan 8.380 nan 0.000 0.426 6 L N 1.057 122.255 121.223 -0.041 0.000 2.156 6 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 6 L C 2.124 178.878 176.870 -0.193 0.000 1.095 6 L CA 1.164 55.914 54.840 -0.150 0.000 0.770 6 L CB -0.389 41.609 42.059 -0.102 0.000 0.914 6 L HN 0.076 nan 8.230 nan 0.000 0.439 7 M N -1.305 118.230 119.600 -0.108 0.000 2.229 7 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 7 M C 2.356 178.598 176.300 -0.097 0.000 1.063 7 M CA 1.439 56.681 55.300 -0.096 0.000 1.114 7 M CB -0.266 32.300 32.600 -0.058 0.000 1.387 7 M HN 0.182 nan 8.290 nan 0.000 0.420 8 R N 0.484 120.944 120.500 -0.067 0.000 2.093 8 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 8 R C 2.076 178.339 176.300 -0.062 0.000 1.101 8 R CA 0.832 56.917 56.100 -0.026 0.000 0.979 8 R CB -0.087 30.233 30.300 0.033 0.000 0.877 8 R HN 0.245 nan 8.270 nan 0.000 0.441 9 L N 1.561 122.664 121.223 -0.200 0.000 2.005 9 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 9 L C 1.785 178.233 176.870 -0.703 0.000 1.072 9 L CA 1.899 56.356 54.840 -0.637 0.000 0.744 9 L CB -0.384 41.036 42.059 -1.064 0.000 0.895 9 L HN 0.028 nan 8.230 nan 0.000 0.433 10 K N -0.962 119.037 120.400 -0.669 0.000 2.074 10 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 10 K C 2.331 178.789 176.600 -0.236 0.000 1.048 10 K CA 1.615 57.576 56.287 -0.544 0.000 0.926 10 K CB -0.460 31.884 32.500 -0.261 0.000 0.713 10 K HN 0.354 nan 8.250 nan 0.000 0.444 11 S N 1.115 116.725 115.700 -0.150 0.000 2.359 11 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 11 S C 1.424 175.981 174.600 -0.072 0.000 1.035 11 S CA 1.631 59.800 58.200 -0.053 0.000 1.018 11 S CB -0.229 62.948 63.200 -0.038 0.000 0.876 11 S HN 0.218 nan 8.310 nan 0.000 0.448 12 D N 1.015 121.340 120.400 -0.125 0.000 2.144 12 D HA -0.026 4.614 4.640 -0.000 0.000 0.199 12 D C 1.889 178.105 176.300 -0.139 0.000 0.984 12 D CA 0.854 54.802 54.000 -0.087 0.000 0.834 12 D CB -0.276 40.513 40.800 -0.019 0.000 0.955 12 D HN 0.379 nan 8.370 nan 0.000 0.465 13 L N -1.106 119.923 121.223 -0.323 0.000 2.095 13 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 13 L C 2.081 178.802 176.870 -0.247 0.000 1.080 13 L CA 0.736 55.344 54.840 -0.386 0.000 0.759 13 L CB -0.262 41.353 42.059 -0.740 0.000 0.914 13 L HN -0.012 nan 8.230 nan 0.000 0.439 14 F N -0.719 119.212 119.950 -0.031 0.000 2.530 14 F HA 0.053 4.580 4.527 -0.000 0.000 0.292 14 F C 1.998 177.802 175.800 0.008 0.000 1.109 14 F CA 0.360 58.362 58.000 0.004 0.000 1.450 14 F CB 0.134 39.127 39.000 -0.011 0.000 1.114 14 F HN 0.079 nan 8.300 nan 0.000 0.560 15 N N -0.282 118.505 118.700 0.146 0.000 2.591 15 N HA 0.075 4.815 4.740 -0.000 0.000 0.200 15 N C 1.590 177.136 175.510 0.060 0.000 1.040 15 N CA -0.049 53.056 53.050 0.092 0.000 0.911 15 N CB 0.140 38.665 38.487 0.064 0.000 1.259 15 N HN -0.011 nan 8.380 nan 0.000 0.438 16 R N 0.803 121.325 120.500 0.037 0.000 2.189 16 R HA 0.168 4.508 4.340 -0.000 0.000 0.218 16 R C -0.029 176.293 176.300 0.036 0.000 1.074 16 R CA 0.578 56.696 56.100 0.030 0.000 0.991 16 R CB 0.180 30.491 30.300 0.020 0.000 0.883 16 R HN 0.041 nan 8.270 nan 0.000 0.457 17 S N 2.388 118.112 115.700 0.040 0.000 2.442 17 S HA 0.273 4.743 4.470 -0.000 0.000 0.297 17 S C -2.342 172.304 174.600 0.077 0.000 1.131 17 S CA -1.356 56.874 58.200 0.050 0.000 1.092 17 S CB 1.656 64.878 63.200 0.037 0.000 0.998 17 S HN 0.035 nan 8.310 nan 0.000 0.478 18 P HA 0.087 nan 4.420 nan 0.000 0.270 18 P C -0.233 177.134 177.300 0.112 0.000 1.242 18 P CA 0.045 63.195 63.100 0.083 0.000 0.768 18 P CB 0.324 32.061 31.700 0.062 0.000 0.820 19 M N 2.786 122.471 119.600 0.141 0.000 2.036 19 M HA 0.083 4.563 4.480 -0.000 0.000 0.276 19 M C 0.518 176.941 176.300 0.205 0.000 1.262 19 M CA -0.151 55.269 55.300 0.200 0.000 1.097 19 M CB 0.040 32.785 32.600 0.241 0.000 1.386 19 M HN 0.292 nan 8.290 nan 0.000 0.482 20 Y N 3.156 123.516 120.300 0.101 0.000 2.436 20 Y HA 0.179 4.729 4.550 0.000 0.000 0.336 20 Y C -1.541 174.355 175.900 -0.006 0.000 1.049 20 Y CA -2.001 56.112 58.100 0.022 0.000 1.294 20 Y CB 0.287 38.757 38.460 0.016 0.000 1.179 20 Y HN 0.313 nan 8.280 nan 0.000 0.520 21 P HA 0.283 nan 4.420 nan 0.000 0.255 21 P C -0.040 176.910 177.300 -0.583 0.000 1.248 21 P CA 0.862 63.756 63.100 -0.342 0.000 0.807 21 P CB 0.201 31.782 31.700 -0.198 0.000 1.150 22 G N 1.291 109.198 108.800 -1.487 0.000 2.555 22 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 22 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 22 G C -3.286 170.956 174.900 -1.095 0.000 1.275 22 G CA -0.881 43.343 45.100 -1.460 0.000 0.871 22 G HN 0.032 nan 8.290 nan 0.000 0.603 23 P HA 0.486 nan 4.420 nan 0.000 0.274 23 P C 0.325 177.482 177.300 -0.238 0.000 1.237 23 P CA 0.518 63.374 63.100 -0.407 0.000 0.793 23 P CB 1.296 32.722 31.700 -0.457 0.000 0.977 24 T N -2.520 111.963 114.554 -0.118 0.000 2.716 24 T HA 0.379 4.729 4.350 -0.000 0.000 0.286 24 T C 1.082 175.779 174.700 -0.005 0.000 1.052 24 T CA -0.826 61.257 62.100 -0.029 0.000 1.024 24 T CB 1.306 70.156 68.868 -0.029 0.000 1.349 24 T HN 0.188 nan 8.240 nan 0.000 0.525 25 K N 0.140 120.551 120.400 0.019 0.000 2.097 25 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 25 K C 1.364 177.940 176.600 -0.041 0.000 1.050 25 K CA 1.540 57.829 56.287 0.004 0.000 0.938 25 K CB -0.172 32.334 32.500 0.010 0.000 0.718 25 K HN 0.503 nan 8.250 nan 0.000 0.442 26 D N 0.709 121.089 120.400 -0.033 0.000 2.194 26 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 26 D C 0.295 176.576 176.300 -0.031 0.000 0.964 26 D CA 1.101 55.078 54.000 -0.038 0.000 0.846 26 D CB 0.033 40.816 40.800 -0.027 0.000 0.962 26 D HN 0.076 nan 8.370 nan 0.000 0.490 27 D N 0.524 120.908 120.400 -0.027 0.000 2.634 27 D HA 0.160 4.800 4.640 -0.000 0.000 0.318 27 D C -2.532 173.752 176.300 -0.027 0.000 1.226 27 D CA -2.181 51.809 54.000 -0.018 0.000 0.899 27 D CB 0.957 41.758 40.800 0.001 0.000 1.025 27 D HN -0.037 nan 8.370 nan 0.000 0.501 28 P HA 0.242 nan 4.420 nan 0.000 0.273 28 P C -0.691 176.593 177.300 -0.027 0.000 1.250 28 P CA -0.721 62.363 63.100 -0.028 0.000 0.793 28 P CB 1.367 33.068 31.700 0.001 0.000 1.011 29 L N 0.247 121.450 121.223 -0.035 0.000 2.438 29 L HA 0.417 4.756 4.340 -0.000 0.000 0.270 29 L C -0.621 176.264 176.870 0.024 0.000 0.972 29 L CA -0.100 54.729 54.840 -0.019 0.000 0.831 29 L CB 1.952 43.965 42.059 -0.076 0.000 1.273 29 L HN 0.213 nan 8.230 nan 0.000 0.405 30 T N 4.136 118.723 114.554 0.056 0.000 2.780 30 T HA 0.519 4.869 4.350 -0.000 0.000 0.294 30 T C -0.438 174.345 174.700 0.138 0.000 0.949 30 T CA -0.194 61.954 62.100 0.081 0.000 1.074 30 T CB 0.841 69.748 68.868 0.065 0.000 0.910 30 T HN 0.360 nan 8.240 nan 0.000 0.501 31 V N 4.504 124.500 119.914 0.137 0.000 2.409 31 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 31 V C 0.405 176.580 176.094 0.134 0.000 1.020 31 V CA -0.850 61.561 62.300 0.185 0.000 0.848 31 V CB 1.796 33.712 31.823 0.155 0.000 0.990 31 V HN 0.937 nan 8.190 nan 0.000 0.430 32 T N 6.250 120.885 114.554 0.135 0.000 2.837 32 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 32 T C -0.636 174.085 174.700 0.035 0.000 0.984 32 T CA -0.287 61.856 62.100 0.071 0.000 1.049 32 T CB 1.470 70.369 68.868 0.051 0.000 0.947 32 T HN 0.348 nan 8.240 nan 0.000 0.472 33 L N 2.064 123.274 121.223 -0.021 0.000 2.408 33 L HA 0.827 5.167 4.340 -0.000 0.000 0.268 33 L C -0.229 176.525 176.870 -0.193 0.000 0.986 33 L CA 0.047 54.806 54.840 -0.136 0.000 0.820 33 L CB 2.000 43.987 42.059 -0.119 0.000 1.303 33 L HN 0.876 nan 8.230 nan 0.000 0.411 34 G N 2.449 111.022 108.800 -0.379 0.000 2.732 34 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 34 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 34 G C -2.033 172.558 174.900 -0.515 0.000 1.448 34 G CA -0.424 44.500 45.100 -0.293 0.000 0.911 34 G HN 0.255 nan 8.290 nan 0.000 0.528 35 F N 0.370 120.252 119.950 -0.114 0.000 2.508 35 F HA 0.653 5.180 4.527 -0.000 0.000 0.325 35 F C 0.481 176.253 175.800 -0.047 0.000 1.090 35 F CA -0.628 57.298 58.000 -0.123 0.000 0.945 35 F CB 3.074 41.915 39.000 -0.266 0.000 1.156 35 F HN 0.258 nan 8.300 nan 0.000 0.463 36 T N 4.260 118.920 114.554 0.178 0.000 2.833 36 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 36 T C -1.021 173.714 174.700 0.058 0.000 1.015 36 T CA -0.404 61.744 62.100 0.080 0.000 0.963 36 T CB 0.878 69.763 68.868 0.029 0.000 0.955 36 T HN 0.299 nan 8.240 nan 0.000 0.449 37 L N 3.835 125.109 121.223 0.085 0.000 2.265 37 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 37 L C 1.157 178.125 176.870 0.162 0.000 1.058 37 L CA 0.283 55.210 54.840 0.146 0.000 0.809 37 L CB 1.136 43.282 42.059 0.145 0.000 1.179 37 L HN 0.705 nan 8.230 nan 0.000 0.429 38 Q N 1.952 121.765 119.800 0.021 0.000 2.324 38 Q HA 0.139 4.479 4.340 -0.000 0.000 0.207 38 Q C -0.623 175.189 176.000 -0.314 0.000 0.928 38 Q CA 0.386 56.093 55.803 -0.159 0.000 0.890 38 Q CB 0.693 29.252 28.738 -0.298 0.000 1.001 38 Q HN 0.764 nan 8.270 nan 0.000 0.517 39 D N -0.886 119.428 120.400 -0.143 0.000 2.787 39 D HA 0.251 4.891 4.640 -0.000 0.000 0.215 39 D C -1.562 174.799 176.300 0.102 0.000 1.246 39 D CA -0.392 53.506 54.000 -0.171 0.000 0.798 39 D CB 1.378 42.101 40.800 -0.129 0.000 1.649 39 D HN 0.106 nan 8.370 nan 0.000 0.507 40 I N 3.902 124.605 120.570 0.222 0.000 2.301 40 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 40 I C 1.400 177.632 176.117 0.192 0.000 1.046 40 I CA -0.532 60.833 61.300 0.108 0.000 1.282 40 I CB 1.516 39.455 38.000 -0.101 0.000 1.409 40 I HN 0.275 nan 8.210 nan 0.000 0.484 41 V N 5.269 125.253 119.914 0.117 0.000 2.379 41 V HA 0.024 4.144 4.120 -0.000 0.000 0.243 41 V C 0.866 177.086 176.094 0.210 0.000 1.035 41 V CA 1.234 63.619 62.300 0.142 0.000 1.035 41 V CB -0.289 31.576 31.823 0.069 0.000 0.673 41 V HN 0.649 nan 8.190 nan 0.000 0.457 42 K N -0.368 120.109 120.400 0.128 0.000 2.501 42 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 42 K C -1.647 174.947 176.600 -0.010 0.000 0.934 42 K CA -0.365 56.006 56.287 0.139 0.000 0.797 42 K CB 2.317 34.867 32.500 0.084 0.000 1.270 42 K HN 0.203 nan 8.250 nan 0.000 0.431 43 A N 3.075 125.909 122.820 0.024 0.000 2.310 43 A HA 0.296 4.616 4.320 -0.000 0.000 0.304 43 A C -1.309 176.301 177.584 0.044 0.000 1.231 43 A CA -0.606 51.397 52.037 -0.055 0.000 0.799 43 A CB 0.944 19.858 19.000 -0.144 0.000 1.162 43 A HN 0.646 nan 8.150 nan 0.000 0.486 44 D N 2.650 123.049 120.400 -0.001 0.000 2.373 44 D HA 0.266 4.906 4.640 -0.000 0.000 0.227 44 D C 1.091 177.391 176.300 -0.001 0.000 1.091 44 D CA 0.239 54.245 54.000 0.011 0.000 0.840 44 D CB 1.310 42.107 40.800 -0.005 0.000 1.060 44 D HN 0.434 nan 8.370 nan 0.000 0.502 45 S N 1.201 116.911 115.700 0.017 0.000 2.593 45 S HA -0.066 4.404 4.470 -0.000 0.000 0.217 45 S C 1.467 176.067 174.600 0.000 0.000 0.966 45 S CA 0.196 58.400 58.200 0.007 0.000 0.914 45 S CB -0.022 63.189 63.200 0.018 0.000 0.776 45 S HN 0.333 nan 8.310 nan 0.000 0.523 46 S N 1.233 116.934 115.700 0.001 0.000 2.503 46 S HA 0.033 4.503 4.470 -0.000 0.000 0.215 46 S C 1.598 176.194 174.600 -0.007 0.000 1.003 46 S CA 0.520 58.719 58.200 -0.001 0.000 0.910 46 S CB -0.453 62.749 63.200 0.004 0.000 0.790 46 S HN 0.692 nan 8.310 nan 0.000 0.514 47 T N -1.966 112.580 114.554 -0.013 0.000 3.003 47 T HA 0.272 4.622 4.350 -0.000 0.000 0.261 47 T C 0.154 174.833 174.700 -0.035 0.000 1.003 47 T CA -0.153 61.935 62.100 -0.020 0.000 0.917 47 T CB -0.407 68.450 68.868 -0.018 0.000 1.084 47 T HN 0.176 nan 8.240 nan 0.000 0.522 48 N N 2.082 120.757 118.700 -0.043 0.000 2.738 48 N HA -0.125 4.614 4.740 -0.000 0.000 0.249 48 N C -0.978 174.461 175.510 -0.119 0.000 1.047 48 N CA 0.777 53.786 53.050 -0.070 0.000 0.707 48 N CB -1.352 37.101 38.487 -0.056 0.000 0.937 48 N HN 0.758 nan 8.380 nan 0.000 0.545 49 E N -0.625 119.503 120.200 -0.121 0.000 2.199 49 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 49 E C -0.451 176.025 176.600 -0.206 0.000 0.899 49 E CA -0.862 55.434 56.400 -0.173 0.000 0.772 49 E CB 2.248 31.893 29.700 -0.091 0.000 1.155 49 E HN -0.044 nan 8.360 nan 0.000 0.408 50 V N 2.396 122.097 119.914 -0.355 0.000 2.735 50 V HA 0.295 4.415 4.120 -0.000 0.000 0.310 50 V C -1.080 174.937 176.094 -0.127 0.000 1.061 50 V CA -0.894 61.226 62.300 -0.300 0.000 0.913 50 V CB 2.214 33.773 31.823 -0.440 0.000 1.005 50 V HN 0.642 nan 8.190 nan 0.000 0.428 51 D N 3.867 124.247 120.400 -0.034 0.000 2.344 51 D HA 0.638 5.278 4.640 -0.000 0.000 0.239 51 D C -0.684 175.673 176.300 0.096 0.000 1.064 51 D CA -0.053 53.990 54.000 0.071 0.000 0.829 51 D CB 1.650 42.478 40.800 0.046 0.000 1.129 51 D HN 0.285 nan 8.370 nan 0.000 0.506 52 L N 1.353 122.691 121.223 0.191 0.000 2.346 52 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 52 L C -0.486 176.486 176.870 0.170 0.000 1.007 52 L CA -1.268 53.693 54.840 0.202 0.000 0.818 52 L CB 1.986 44.223 42.059 0.296 0.000 1.284 52 L HN -0.016 nan 8.230 nan 0.000 0.424 53 V N 2.823 122.802 119.914 0.109 0.000 2.384 53 V HA 0.488 4.607 4.120 -0.000 0.000 0.287 53 V C -0.848 175.285 176.094 0.065 0.000 1.020 53 V CA -0.515 61.784 62.300 -0.002 0.000 0.850 53 V CB 1.138 32.935 31.823 -0.043 0.000 0.987 53 V HN 0.671 nan 8.190 nan 0.000 0.436 54 Y N 3.338 123.667 120.300 0.049 0.000 2.644 54 Y HA 0.815 5.364 4.550 -0.000 0.000 0.338 54 Y C -1.743 174.266 175.900 0.182 0.000 1.119 54 Y CA -1.831 56.289 58.100 0.033 0.000 1.060 54 Y CB 1.272 39.786 38.460 0.091 0.000 1.294 54 Y HN 0.397 nan 8.280 nan 0.000 0.472 55 Y N 0.762 121.185 120.300 0.206 0.000 2.341 55 Y HA 0.436 4.986 4.550 -0.000 0.000 0.337 55 Y C -0.149 175.836 175.900 0.142 0.000 1.014 55 Y CA -2.020 56.120 58.100 0.066 0.000 1.111 55 Y CB 1.739 40.195 38.460 -0.006 0.000 1.194 55 Y HN 0.732 nan 8.280 nan 0.000 0.462 56 E N 3.275 123.567 120.200 0.154 0.000 2.101 56 E HA 0.151 4.501 4.350 -0.000 0.000 0.260 56 E C -0.925 175.524 176.600 -0.253 0.000 0.897 56 E CA -0.533 55.776 56.400 -0.152 0.000 0.744 56 E CB 0.756 30.424 29.700 -0.053 0.000 1.140 56 E HN 0.705 nan 8.360 nan 0.000 0.419 57 Q N 3.708 123.340 119.800 -0.280 0.000 2.288 57 Q HA 0.118 4.458 4.340 -0.000 0.000 0.258 57 Q C -0.961 174.956 176.000 -0.139 0.000 0.957 57 Q CA 0.033 55.730 55.803 -0.176 0.000 0.919 57 Q CB 0.872 29.540 28.738 -0.117 0.000 1.185 57 Q HN 0.544 nan 8.270 nan 0.000 0.408 58 Q N 3.513 123.314 119.800 0.002 0.000 2.321 58 Q HA 0.491 4.831 4.340 -0.000 0.000 0.270 58 Q C -1.110 175.057 176.000 0.279 0.000 1.032 58 Q CA -0.579 55.338 55.803 0.189 0.000 0.784 58 Q CB 2.516 31.476 28.738 0.370 0.000 1.264 58 Q HN 0.397 nan 8.270 nan 0.000 0.448 59 R N 2.655 123.324 120.500 0.281 0.000 2.532 59 R HA 0.534 4.874 4.340 -0.000 0.000 0.297 59 R C -1.890 174.617 176.300 0.346 0.000 0.984 59 R CA -0.441 55.761 56.100 0.170 0.000 0.884 59 R CB 1.402 31.722 30.300 0.034 0.000 1.182 59 R HN 0.769 nan 8.270 nan 0.000 0.442 60 W N 2.490 123.814 121.300 0.040 0.000 3.075 60 W HA 0.573 5.233 4.660 0.000 0.000 0.334 60 W C -1.677 174.829 176.519 -0.020 0.000 1.243 60 W CA -1.029 56.335 57.345 0.031 0.000 1.170 60 W CB 1.055 30.577 29.460 0.104 0.000 1.452 60 W HN 0.235 nan 8.180 nan 0.000 0.572 61 K N 2.028 122.486 120.400 0.097 0.000 2.316 61 K HA 0.736 5.056 4.320 -0.000 0.000 0.251 61 K C -1.637 174.941 176.600 -0.038 0.000 0.934 61 K CA -0.741 55.511 56.287 -0.057 0.000 0.802 61 K CB 1.583 34.048 32.500 -0.059 0.000 1.171 61 K HN 0.742 nan 8.250 nan 0.000 0.426 62 L N 3.406 124.567 121.223 -0.104 0.000 2.455 62 L HA 0.294 4.634 4.340 -0.000 0.000 0.264 62 L C 0.414 177.222 176.870 -0.102 0.000 0.968 62 L CA -0.934 53.819 54.840 -0.144 0.000 0.827 62 L CB 1.948 43.873 42.059 -0.223 0.000 1.317 62 L HN 0.665 nan 8.230 nan 0.000 0.407 63 N N 0.438 119.087 118.700 -0.085 0.000 2.120 63 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 63 N C 1.705 177.209 175.510 -0.010 0.000 1.024 63 N CA 1.711 54.737 53.050 -0.041 0.000 0.852 63 N CB -0.020 38.452 38.487 -0.024 0.000 1.003 63 N HN 0.707 nan 8.380 nan 0.000 0.424 64 S N -0.427 115.266 115.700 -0.012 0.000 2.595 64 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 64 S C 1.005 175.633 174.600 0.048 0.000 0.974 64 S CA 0.412 58.631 58.200 0.031 0.000 0.942 64 S CB -0.362 62.875 63.200 0.061 0.000 0.766 64 S HN 0.264 nan 8.310 nan 0.000 0.536 65 L N 0.228 121.480 121.223 0.048 0.000 3.122 65 L HA 0.462 4.802 4.340 -0.000 0.000 0.274 65 L C 0.056 177.055 176.870 0.215 0.000 1.222 65 L CA -0.186 54.729 54.840 0.125 0.000 1.028 65 L CB 0.117 42.234 42.059 0.097 0.000 1.386 65 L HN 0.263 nan 8.230 nan 0.000 0.578 66 M N 0.531 120.206 119.600 0.126 0.000 2.274 66 M HA 0.386 4.866 4.480 -0.000 0.000 0.344 66 M C -0.870 175.592 176.300 0.269 0.000 1.161 66 M CA -0.143 55.196 55.300 0.065 0.000 1.126 66 M CB 1.128 33.717 32.600 -0.019 0.000 1.522 66 M HN 0.159 nan 8.290 nan 0.000 0.461 67 W N 0.656 121.975 121.300 0.032 0.000 3.146 67 W HA 0.495 5.155 4.660 -0.000 0.000 0.319 67 W C -1.914 174.683 176.519 0.130 0.000 1.258 67 W CA -0.949 56.430 57.345 0.056 0.000 1.189 67 W CB 0.457 29.858 29.460 -0.098 0.000 1.412 67 W HN 0.408 nan 8.180 nan 0.000 0.567 68 D N 2.408 123.007 120.400 0.331 0.000 2.295 68 D HA 0.300 4.940 4.640 -0.000 0.000 0.248 68 D C -1.502 175.022 176.300 0.374 0.000 1.154 68 D CA -2.293 51.824 54.000 0.194 0.000 0.857 68 D CB 2.080 42.980 40.800 0.167 0.000 1.117 68 D HN 0.105 nan 8.370 nan 0.000 0.468 69 P HA -0.035 nan 4.420 nan 0.000 0.225 69 P C 0.625 178.031 177.300 0.176 0.000 1.148 69 P CA 0.910 64.133 63.100 0.206 0.000 0.779 69 P CB 0.243 31.892 31.700 -0.085 0.000 0.780 70 N N -0.435 118.324 118.700 0.098 0.000 2.309 70 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 70 N C 1.217 176.743 175.510 0.027 0.000 1.018 70 N CA 0.583 53.661 53.050 0.047 0.000 0.876 70 N CB -0.150 38.345 38.487 0.013 0.000 0.972 70 N HN 0.270 nan 8.380 nan 0.000 0.434 71 E N -0.694 119.530 120.200 0.042 0.000 2.465 71 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 71 E C -0.459 175.840 176.600 -0.502 0.000 1.053 71 E CA 0.181 56.460 56.400 -0.201 0.000 0.869 71 E CB 0.425 29.977 29.700 -0.247 0.000 0.977 71 E HN 0.456 nan 8.360 nan 0.000 0.483 72 Y N -0.763 119.581 120.300 0.073 0.000 2.750 72 Y HA 0.265 4.815 4.550 -0.000 0.000 0.247 72 Y C 0.798 176.729 175.900 0.052 0.000 1.098 72 Y CA -0.294 57.832 58.100 0.044 0.000 1.120 72 Y CB 1.362 39.834 38.460 0.020 0.000 1.210 72 Y HN 0.034 nan 8.280 nan 0.000 0.601 73 G N 1.505 110.377 108.800 0.121 0.000 2.272 73 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.280 73 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.280 73 G C 0.469 175.428 174.900 0.098 0.000 1.067 73 G CA 0.512 45.664 45.100 0.087 0.000 0.902 73 G HN 0.512 nan 8.290 nan 0.000 0.500 74 N N -2.103 116.659 118.700 0.103 0.000 2.815 74 N HA -0.198 4.542 4.740 -0.000 0.000 0.247 74 N C 0.796 176.380 175.510 0.122 0.000 1.030 74 N CA 1.532 54.630 53.050 0.081 0.000 0.881 74 N CB -1.111 37.400 38.487 0.039 0.000 1.134 74 N HN 0.804 nan 8.380 nan 0.000 0.582 75 I N 1.822 122.515 120.570 0.205 0.000 2.664 75 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 75 I C 1.841 178.199 176.117 0.401 0.000 1.154 75 I CA 0.824 62.284 61.300 0.266 0.000 1.402 75 I CB 0.522 38.665 38.000 0.238 0.000 1.395 75 I HN 0.181 nan 8.210 nan 0.000 0.545 76 T N 0.792 115.523 114.554 0.296 0.000 3.037 76 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 76 T C 0.195 175.127 174.700 0.387 0.000 1.073 76 T CA -0.142 62.104 62.100 0.243 0.000 1.091 76 T CB 0.080 69.026 68.868 0.129 0.000 0.935 76 T HN 0.729 nan 8.240 nan 0.000 0.488 77 D N 0.357 121.032 120.400 0.460 0.000 2.648 77 D HA 0.422 5.062 4.640 -0.000 0.000 0.244 77 D C -1.179 175.361 176.300 0.401 0.000 1.244 77 D CA -0.830 53.403 54.000 0.388 0.000 0.772 77 D CB 1.475 42.366 40.800 0.151 0.000 1.379 77 D HN 0.340 nan 8.370 nan 0.000 0.428 78 F N -1.497 118.568 119.950 0.190 0.000 2.711 78 F HA 0.803 5.330 4.527 -0.000 0.000 0.313 78 F C -1.480 174.367 175.800 0.078 0.000 1.141 78 F CA -1.120 56.932 58.000 0.086 0.000 0.941 78 F CB 1.222 40.221 39.000 -0.002 0.000 1.349 78 F HN 0.128 nan 8.300 nan 0.000 0.464 79 R N 0.993 121.663 120.500 0.283 0.000 2.460 79 R HA 0.728 5.068 4.340 -0.000 0.000 0.303 79 R C -0.747 175.732 176.300 0.298 0.000 0.968 79 R CA -0.675 55.520 56.100 0.157 0.000 0.889 79 R CB 1.510 31.879 30.300 0.116 0.000 1.123 79 R HN 0.942 nan 8.270 nan 0.000 0.455 80 T N -0.168 114.485 114.554 0.166 0.000 2.883 80 T HA 0.372 4.722 4.350 -0.000 0.000 0.301 80 T C -0.777 173.947 174.700 0.040 0.000 1.158 80 T CA -0.525 61.672 62.100 0.162 0.000 1.007 80 T CB 1.179 70.214 68.868 0.278 0.000 1.186 80 T HN 0.456 nan 8.240 nan 0.000 0.499 81 S N 1.780 117.475 115.700 -0.009 0.000 2.562 81 S HA 0.443 4.912 4.470 -0.000 0.000 0.281 81 S C 1.641 176.191 174.600 -0.084 0.000 1.333 81 S CA 0.141 58.320 58.200 -0.035 0.000 1.052 81 S CB 0.309 63.481 63.200 -0.047 0.000 0.884 81 S HN 0.960 nan 8.310 nan 0.000 0.506 82 A N 4.689 127.439 122.820 -0.117 0.000 2.015 82 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 82 A C 2.304 179.781 177.584 -0.178 0.000 1.163 82 A CA 1.543 53.421 52.037 -0.266 0.000 0.646 82 A CB -1.157 17.525 19.000 -0.530 0.000 0.806 82 A HN 1.210 nan 8.150 nan 0.000 0.448 83 A N 0.048 122.800 122.820 -0.112 0.000 1.969 83 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 83 A C 1.575 179.110 177.584 -0.082 0.000 1.169 83 A CA 1.697 53.684 52.037 -0.084 0.000 0.635 83 A CB -0.400 18.565 19.000 -0.059 0.000 0.810 83 A HN 0.415 nan 8.150 nan 0.000 0.445 84 D N -0.365 119.965 120.400 -0.118 0.000 2.312 84 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 84 D C 0.831 177.057 176.300 -0.122 0.000 0.964 84 D CA 0.825 54.720 54.000 -0.176 0.000 0.877 84 D CB -0.094 40.499 40.800 -0.344 0.000 0.924 84 D HN 0.722 nan 8.370 nan 0.000 0.515 85 I N -4.631 115.927 120.570 -0.021 0.000 2.957 85 I HA 0.481 4.651 4.170 -0.000 0.000 0.310 85 I C -0.516 175.735 176.117 0.224 0.000 1.063 85 I CA -1.536 59.862 61.300 0.163 0.000 1.033 85 I CB 1.518 39.668 38.000 0.250 0.000 1.230 85 I HN -0.247 nan 8.210 nan 0.000 0.447 86 W N 3.682 125.100 121.300 0.197 0.000 2.210 86 W HA 0.495 5.155 4.660 -0.000 0.000 0.330 86 W C -0.380 176.207 176.519 0.114 0.000 1.334 86 W CA 0.601 58.045 57.345 0.164 0.000 1.227 86 W CB 0.854 30.488 29.460 0.291 0.000 1.178 86 W HN 0.756 nan 8.180 nan 0.000 0.560 87 T N 4.923 118.983 114.554 -0.823 0.000 2.900 87 T HA 0.552 4.902 4.350 -0.000 0.000 0.295 87 T C -2.651 170.987 174.700 -1.769 0.000 1.044 87 T CA -2.210 59.274 62.100 -1.026 0.000 0.995 87 T CB 1.678 70.233 68.868 -0.522 0.000 1.072 87 T HN 0.274 nan 8.240 nan 0.000 0.473 88 P HA 0.235 nan 4.420 nan 0.000 0.275 88 P C -0.211 176.851 177.300 -0.397 0.000 1.228 88 P CA -0.241 62.303 63.100 -0.927 0.000 0.786 88 P CB 0.561 32.001 31.700 -0.434 0.000 0.927 89 D N 2.183 122.500 120.400 -0.138 0.000 2.870 89 D HA 0.028 4.668 4.640 -0.000 0.000 0.241 89 D C 0.332 176.720 176.300 0.148 0.000 1.234 89 D CA -0.249 53.764 54.000 0.022 0.000 0.844 89 D CB -0.618 40.254 40.800 0.120 0.000 1.051 89 D HN 0.075 nan 8.370 nan 0.000 0.469 90 I N 1.109 121.756 120.570 0.127 0.000 2.683 90 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 90 I C 0.536 176.802 176.117 0.249 0.000 1.175 90 I CA 0.451 61.878 61.300 0.212 0.000 1.429 90 I CB -0.047 38.057 38.000 0.174 0.000 1.371 90 I HN -0.007 nan 8.210 nan 0.000 0.569 91 T N 4.939 119.681 114.554 0.313 0.000 2.916 91 T HA 0.582 4.932 4.350 -0.000 0.000 0.298 91 T C -0.076 174.727 174.700 0.171 0.000 1.031 91 T CA -0.610 61.643 62.100 0.256 0.000 0.993 91 T CB 1.969 70.994 68.868 0.262 0.000 1.045 91 T HN 0.710 nan 8.240 nan 0.000 0.454 92 A N 1.709 124.521 122.820 -0.013 0.000 2.450 92 A HA 0.425 4.745 4.320 -0.000 0.000 0.255 92 A C 0.247 177.814 177.584 -0.028 0.000 1.096 92 A CA -0.064 51.692 52.037 -0.468 0.000 0.778 92 A CB -0.103 18.573 19.000 -0.539 0.000 1.031 92 A HN 0.886 nan 8.150 nan 0.000 0.494 93 Y N 1.401 121.603 120.300 -0.164 0.000 2.544 93 Y HA 0.046 4.596 4.550 0.000 0.000 0.286 93 Y C 1.660 177.580 175.900 0.035 0.000 1.141 93 Y CA 0.673 58.804 58.100 0.051 0.000 1.299 93 Y CB -0.116 38.391 38.460 0.078 0.000 1.030 93 Y HN 0.734 nan 8.280 nan 0.000 0.543 94 S N -1.771 113.995 115.700 0.110 0.000 3.025 94 S HA 0.198 4.668 4.470 -0.000 0.000 0.251 94 S C 0.186 174.855 174.600 0.115 0.000 0.954 94 S CA -0.499 57.769 58.200 0.112 0.000 1.092 94 S CB -0.610 62.668 63.200 0.131 0.000 1.079 94 S HN 0.142 nan 8.310 nan 0.000 0.543 95 S N 1.493 117.235 115.700 0.069 0.000 2.576 95 S HA 0.343 4.813 4.470 -0.000 0.000 0.272 95 S C 1.079 175.721 174.600 0.070 0.000 1.352 95 S CA 0.443 58.698 58.200 0.092 0.000 1.021 95 S CB 0.745 63.975 63.200 0.049 0.000 0.887 95 S HN 0.688 nan 8.310 nan 0.000 0.542 96 T N -1.590 113.004 114.554 0.067 0.000 2.975 96 T HA 0.371 4.721 4.350 -0.000 0.000 0.257 96 T C 0.443 175.156 174.700 0.022 0.000 1.003 96 T CA -0.458 61.663 62.100 0.034 0.000 0.932 96 T CB -0.081 68.799 68.868 0.020 0.000 1.087 96 T HN 0.655 nan 8.240 nan 0.000 0.512 97 R N 1.145 121.663 120.500 0.029 0.000 2.808 97 R HA 0.587 4.927 4.340 -0.000 0.000 0.272 97 R C -3.121 173.187 176.300 0.014 0.000 0.995 97 R CA -2.236 53.874 56.100 0.017 0.000 0.917 97 R CB 1.200 31.513 30.300 0.022 0.000 1.217 97 R HN 0.054 nan 8.270 nan 0.000 0.471 98 P HA 0.006 nan 4.420 nan 0.000 0.268 98 P C -0.482 176.826 177.300 0.013 0.000 1.204 98 P CA -0.288 62.807 63.100 -0.007 0.000 0.768 98 P CB 0.426 32.115 31.700 -0.017 0.000 0.842 99 V N 3.575 123.504 119.914 0.025 0.000 2.814 99 V HA -0.091 4.029 4.120 -0.000 0.000 0.307 99 V C 0.742 176.845 176.094 0.015 0.000 1.089 99 V CA 0.529 62.855 62.300 0.043 0.000 1.212 99 V CB -0.511 31.358 31.823 0.076 0.000 0.912 99 V HN 0.511 nan 8.190 nan 0.000 0.497 100 Q N 2.233 122.034 119.800 0.001 0.000 2.293 100 Q HA 0.568 4.908 4.340 -0.000 0.000 0.261 100 Q C -0.552 175.426 176.000 -0.037 0.000 0.960 100 Q CA -0.658 55.136 55.803 -0.015 0.000 0.882 100 Q CB 2.280 31.009 28.738 -0.016 0.000 1.275 100 Q HN 0.818 nan 8.270 nan 0.000 0.445 101 V N 2.176 122.072 119.914 -0.030 0.000 2.465 101 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 101 V C 0.138 176.202 176.094 -0.050 0.000 1.045 101 V CA -0.193 62.080 62.300 -0.045 0.000 0.938 101 V CB 0.586 32.398 31.823 -0.017 0.000 0.986 101 V HN 0.876 nan 8.190 nan 0.000 0.467 102 L N 4.014 125.193 121.223 -0.073 0.000 2.664 102 L HA 0.313 4.653 4.340 -0.000 0.000 0.233 102 L C 0.963 177.789 176.870 -0.073 0.000 1.113 102 L CA 0.340 55.141 54.840 -0.065 0.000 0.896 102 L CB 0.161 42.183 42.059 -0.062 0.000 1.163 102 L HN 0.905 nan 8.230 nan 0.000 0.497 103 S N -1.190 114.456 115.700 -0.089 0.000 2.600 103 S HA 0.675 5.145 4.470 -0.000 0.000 0.300 103 S C -2.737 171.835 174.600 -0.047 0.000 1.087 103 S CA -1.545 56.596 58.200 -0.098 0.000 0.965 103 S CB 1.360 64.454 63.200 -0.177 0.000 1.089 103 S HN -0.210 nan 8.310 nan 0.000 0.496 104 P HA 0.181 nan 4.420 nan 0.000 0.267 104 P C -0.624 176.709 177.300 0.055 0.000 1.209 104 P CA -0.090 63.013 63.100 0.006 0.000 0.763 104 P CB 0.212 31.913 31.700 0.001 0.000 0.816 105 Q N 3.190 123.044 119.800 0.091 0.000 3.004 105 Q HA 0.197 4.537 4.340 -0.000 0.000 0.256 105 Q C -0.054 176.068 176.000 0.204 0.000 1.387 105 Q CA 0.485 56.413 55.803 0.208 0.000 0.962 105 Q CB -0.547 28.288 28.738 0.162 0.000 1.676 105 Q HN 0.506 nan 8.270 nan 0.000 0.568 106 I N 0.249 120.970 120.570 0.251 0.000 2.545 106 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 106 I C -0.312 175.949 176.117 0.241 0.000 1.040 106 I CA -1.053 60.342 61.300 0.158 0.000 1.068 106 I CB 2.071 40.120 38.000 0.082 0.000 1.251 106 I HN 0.168 nan 8.210 nan 0.000 0.424 107 A N 5.425 128.316 122.820 0.119 0.000 2.356 107 A HA 0.847 5.167 4.320 -0.000 0.000 0.323 107 A C -0.818 176.744 177.584 -0.037 0.000 1.119 107 A CA -0.581 51.513 52.037 0.094 0.000 0.790 107 A CB 1.613 20.591 19.000 -0.038 0.000 1.273 107 A HN 0.426 nan 8.150 nan 0.000 0.452 108 V N 1.851 121.714 119.914 -0.085 0.000 2.370 108 V HA 0.398 4.518 4.120 -0.000 0.000 0.279 108 V C -0.330 175.602 176.094 -0.270 0.000 1.029 108 V CA -0.477 61.729 62.300 -0.158 0.000 0.870 108 V CB 1.099 32.862 31.823 -0.099 0.000 0.984 108 V HN 0.572 nan 8.190 nan 0.000 0.451 109 V N 4.846 124.509 119.914 -0.419 0.000 2.370 109 V HA 0.490 4.609 4.120 -0.000 0.000 0.283 109 V C 0.558 176.505 176.094 -0.246 0.000 1.023 109 V CA -0.339 61.693 62.300 -0.448 0.000 0.857 109 V CB 1.786 33.144 31.823 -0.775 0.000 0.985 109 V HN 1.030 nan 8.190 nan 0.000 0.443 110 T N -0.021 114.412 114.554 -0.203 0.000 2.944 110 T HA 0.362 4.712 4.350 -0.000 0.000 0.284 110 T C 1.165 175.519 174.700 -0.575 0.000 1.010 110 T CA -0.038 61.930 62.100 -0.220 0.000 1.025 110 T CB 1.077 69.786 68.868 -0.266 0.000 1.079 110 T HN 0.870 nan 8.240 nan 0.000 0.516 111 H N 0.200 118.695 119.070 -0.958 0.000 2.489 111 H HA -0.072 4.484 4.556 -0.000 0.000 0.295 111 H C 1.348 176.109 175.328 -0.944 0.000 1.082 111 H CA 1.684 56.631 56.048 -1.836 0.000 1.295 111 H CB -0.372 28.509 29.762 -1.468 0.000 1.380 111 H HN 0.688 nan 8.280 nan 0.000 0.548 112 D N -0.204 119.558 120.400 -1.063 0.000 2.363 112 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 112 D C 1.625 177.704 176.300 -0.368 0.000 1.020 112 D CA 0.673 54.311 54.000 -0.603 0.000 0.892 112 D CB -0.437 40.028 40.800 -0.559 0.000 0.900 112 D HN 0.699 nan 8.370 nan 0.000 0.531 113 G N 0.429 109.015 108.800 -0.357 0.000 2.175 113 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 113 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 113 G C 0.336 175.100 174.900 -0.226 0.000 0.982 113 G CA 0.363 45.344 45.100 -0.199 0.000 0.641 113 G HN 0.812 nan 8.290 nan 0.000 0.527 114 S N -0.598 114.934 115.700 -0.281 0.000 2.580 114 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 114 S C 0.023 174.388 174.600 -0.391 0.000 1.329 114 S CA -0.018 58.001 58.200 -0.301 0.000 1.036 114 S CB 2.337 65.387 63.200 -0.250 0.000 0.919 114 S HN 1.121 nan 8.310 nan 0.000 0.515 115 V N 4.362 123.920 119.914 -0.593 0.000 2.487 115 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 115 V C -0.221 175.480 176.094 -0.654 0.000 1.028 115 V CA -0.663 61.168 62.300 -0.782 0.000 0.860 115 V CB 1.614 32.574 31.823 -1.440 0.000 0.991 115 V HN 0.912 nan 8.190 nan 0.000 0.427 116 M N 5.364 124.739 119.600 -0.374 0.000 2.149 116 M HA 0.521 5.001 4.480 -0.000 0.000 0.342 116 M C -1.468 174.826 176.300 -0.009 0.000 1.068 116 M CA -0.249 54.946 55.300 -0.175 0.000 0.991 116 M CB 1.502 34.030 32.600 -0.120 0.000 1.596 116 M HN 0.666 nan 8.290 nan 0.000 0.439 117 F N 6.009 125.894 119.950 -0.107 0.000 2.579 117 F HA 0.560 5.087 4.527 -0.000 0.000 0.325 117 F C -1.245 174.557 175.800 0.002 0.000 1.162 117 F CA -1.055 56.939 58.000 -0.010 0.000 0.946 117 F CB 0.950 40.038 39.000 0.146 0.000 1.211 117 F HN 0.461 nan 8.300 nan 0.000 0.447 118 I N 8.250 128.549 120.570 -0.451 0.000 2.782 118 I HA 0.257 4.427 4.170 -0.000 0.000 0.279 118 I C -2.535 173.251 176.117 -0.552 0.000 1.247 118 I CA -1.623 59.421 61.300 -0.427 0.000 1.062 118 I CB 0.974 38.834 38.000 -0.235 0.000 1.421 118 I HN 0.301 nan 8.210 nan 0.000 0.558 119 P HA 0.264 nan 4.420 nan 0.000 0.281 119 P C -0.189 176.938 177.300 -0.290 0.000 1.252 119 P CA -0.102 62.702 63.100 -0.493 0.000 0.778 119 P CB 1.458 32.869 31.700 -0.480 0.000 0.895 120 A N 4.070 126.731 122.820 -0.265 0.000 2.401 120 A HA 0.387 4.707 4.320 -0.000 0.000 0.259 120 A C 0.062 177.538 177.584 -0.180 0.000 1.103 120 A CA -0.054 51.901 52.037 -0.136 0.000 0.789 120 A CB 0.066 18.988 19.000 -0.131 0.000 1.035 120 A HN 0.609 nan 8.150 nan 0.000 0.491 121 Q N 0.260 119.870 119.800 -0.317 0.000 2.416 121 Q HA 0.508 4.848 4.340 -0.000 0.000 0.281 121 Q C -0.808 174.945 176.000 -0.411 0.000 1.067 121 Q CA -0.757 54.816 55.803 -0.383 0.000 0.809 121 Q CB 2.820 31.281 28.738 -0.462 0.000 1.418 121 Q HN 0.771 nan 8.270 nan 0.000 0.411 122 R N 1.833 122.216 120.500 -0.196 0.000 2.437 122 R HA 0.579 4.919 4.340 -0.000 0.000 0.310 122 R C -1.833 174.475 176.300 0.013 0.000 0.955 122 R CA -0.634 55.414 56.100 -0.086 0.000 0.851 122 R CB 0.975 31.253 30.300 -0.036 0.000 1.161 122 R HN 0.555 nan 8.270 nan 0.000 0.446 123 L N 2.472 123.773 121.223 0.130 0.000 2.362 123 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 123 L C -1.091 175.921 176.870 0.237 0.000 0.998 123 L CA -0.063 54.910 54.840 0.222 0.000 0.820 123 L CB 2.392 44.687 42.059 0.392 0.000 1.270 123 L HN 0.508 nan 8.230 nan 0.000 0.415 124 S N 4.774 120.584 115.700 0.184 0.000 2.480 124 S HA 0.786 5.256 4.470 -0.000 0.000 0.286 124 S C -0.846 173.901 174.600 0.245 0.000 1.180 124 S CA -0.312 57.988 58.200 0.167 0.000 1.075 124 S CB 0.576 63.819 63.200 0.071 0.000 0.996 124 S HN 0.516 nan 8.310 nan 0.000 0.487 125 F N 0.023 119.972 119.950 -0.001 0.000 2.686 125 F HA 0.636 5.163 4.527 -0.000 0.000 0.311 125 F C -1.104 174.688 175.800 -0.014 0.000 1.128 125 F CA -1.551 56.438 58.000 -0.017 0.000 0.946 125 F CB 0.979 39.954 39.000 -0.041 0.000 1.336 125 F HN 0.298 nan 8.300 nan 0.000 0.457 126 M N 3.242 122.802 119.600 -0.067 0.000 2.251 126 M HA 0.370 4.850 4.480 -0.000 0.000 0.346 126 M C -0.823 175.309 176.300 -0.281 0.000 1.499 126 M CA 0.020 55.236 55.300 -0.140 0.000 1.128 126 M CB 0.419 33.027 32.600 0.014 0.000 1.809 126 M HN 0.708 nan 8.290 nan 0.000 0.464 127 c N 3.940 122.342 118.600 -0.329 0.000 2.947 127 c HA 0.303 4.873 4.570 -0.000 0.000 0.401 127 c C -1.408 172.594 174.090 -0.147 0.000 1.019 127 c CA -0.942 55.213 56.329 -0.290 0.000 1.230 127 c CB 1.367 43.500 42.510 -0.628 0.000 1.644 127 c HN 0.879 nan 8.230 nan 0.000 0.523 128 D N 6.818 127.178 120.400 -0.067 0.000 2.359 128 D HA 0.414 5.054 4.640 -0.000 0.000 0.230 128 D C -1.574 174.703 176.300 -0.039 0.000 1.118 128 D CA -1.722 52.250 54.000 -0.046 0.000 0.844 128 D CB 1.647 42.428 40.800 -0.033 0.000 1.059 128 D HN 0.537 nan 8.370 nan 0.000 0.493 129 P HA 0.095 nan 4.420 nan 0.000 0.249 129 P C -0.227 177.028 177.300 -0.075 0.000 1.544 129 P CA -0.319 62.752 63.100 -0.048 0.000 0.932 129 P CB -0.269 31.446 31.700 0.025 0.000 1.524 130 T N 0.681 115.196 114.554 -0.064 0.000 2.867 130 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 130 T C 1.508 176.156 174.700 -0.085 0.000 0.989 130 T CA 1.472 63.539 62.100 -0.056 0.000 1.159 130 T CB 0.080 68.924 68.868 -0.041 0.000 0.928 130 T HN 0.400 nan 8.240 nan 0.000 0.538 131 G N 2.338 111.095 108.800 -0.071 0.000 2.217 131 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 131 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 131 G C 1.162 175.997 174.900 -0.108 0.000 0.990 131 G CA 0.192 45.243 45.100 -0.083 0.000 0.627 131 G HN 0.687 nan 8.290 nan 0.000 0.522 132 V N 2.260 122.090 119.914 -0.141 0.000 2.660 132 V HA -0.091 4.029 4.120 -0.000 0.000 0.257 132 V C 1.971 178.054 176.094 -0.018 0.000 1.088 132 V CA 2.874 65.088 62.300 -0.144 0.000 1.106 132 V CB -0.236 31.537 31.823 -0.083 0.000 0.686 132 V HN 0.731 nan 8.190 nan 0.000 0.481 133 D N -0.561 119.834 120.400 -0.008 0.000 2.460 133 D HA 0.089 4.729 4.640 -0.000 0.000 0.229 133 D C 0.523 176.817 176.300 -0.010 0.000 1.170 133 D CA 0.628 54.631 54.000 0.006 0.000 0.827 133 D CB 0.259 41.066 40.800 0.012 0.000 0.973 133 D HN 0.601 nan 8.370 nan 0.000 0.496 134 S N -1.128 114.558 115.700 -0.024 0.000 2.740 134 S HA 0.301 4.770 4.470 -0.000 0.000 0.300 134 S C 0.852 175.437 174.600 -0.025 0.000 1.147 134 S CA -0.636 57.549 58.200 -0.025 0.000 0.871 134 S CB 2.710 65.892 63.200 -0.031 0.000 1.173 134 S HN -0.173 nan 8.310 nan 0.000 0.510 135 E N 0.781 120.968 120.200 -0.021 0.000 2.065 135 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 135 E C 1.509 178.093 176.600 -0.026 0.000 1.016 135 E CA 2.247 58.635 56.400 -0.019 0.000 0.818 135 E CB -0.296 29.394 29.700 -0.016 0.000 0.749 135 E HN 0.743 nan 8.360 nan 0.000 0.453 136 E N -0.819 119.359 120.200 -0.035 0.000 2.285 136 E HA 0.184 4.534 4.350 -0.000 0.000 0.194 136 E C 0.907 177.465 176.600 -0.070 0.000 0.997 136 E CA 0.621 56.995 56.400 -0.044 0.000 0.845 136 E CB -0.028 29.648 29.700 -0.041 0.000 0.782 136 E HN 0.365 nan 8.360 nan 0.000 0.491 137 G N 0.269 109.015 108.800 -0.091 0.000 2.698 137 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.233 137 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.233 137 G C -0.166 174.589 174.900 -0.241 0.000 1.352 137 G CA -0.512 44.487 45.100 -0.168 0.000 0.879 137 G HN 0.577 nan 8.290 nan 0.000 0.567 138 A N -1.198 121.345 122.820 -0.462 0.000 2.337 138 A HA 0.923 5.243 4.320 -0.000 0.000 0.331 138 A C 0.158 177.515 177.584 -0.377 0.000 1.137 138 A CA 0.581 52.345 52.037 -0.454 0.000 0.807 138 A CB 1.684 20.329 19.000 -0.592 0.000 1.250 138 A HN 1.591 nan 8.150 nan 0.000 0.468 139 T N 0.832 115.302 114.554 -0.140 0.000 2.812 139 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 139 T C -0.748 174.012 174.700 0.101 0.000 0.990 139 T CA -0.197 61.911 62.100 0.013 0.000 0.960 139 T CB 0.596 69.468 68.868 0.008 0.000 0.948 139 T HN 0.711 nan 8.240 nan 0.000 0.438 140 c N 2.357 121.098 118.600 0.235 0.000 2.779 140 c HA 1.005 5.575 4.570 -0.000 0.000 0.314 140 c C -0.015 174.221 174.090 0.243 0.000 1.231 140 c CA -0.588 55.900 56.329 0.265 0.000 1.652 140 c CB 1.314 44.044 42.510 0.366 0.000 2.198 140 c HN 1.068 nan 8.230 nan 0.000 0.483 141 A N 0.823 123.793 122.820 0.251 0.000 2.515 141 A HA 0.872 5.192 4.320 -0.000 0.000 0.298 141 A C -1.456 176.175 177.584 0.080 0.000 1.059 141 A CA -0.453 51.650 52.037 0.110 0.000 0.698 141 A CB 1.587 20.623 19.000 0.060 0.000 1.289 141 A HN 1.290 nan 8.150 nan 0.000 0.404 142 V N 1.693 121.499 119.914 -0.180 0.000 2.888 142 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 142 V C -1.139 174.725 176.094 -0.383 0.000 1.114 142 V CA -0.715 61.370 62.300 -0.358 0.000 0.940 142 V CB 2.096 33.393 31.823 -0.877 0.000 1.021 142 V HN 0.922 nan 8.190 nan 0.000 0.426 143 K N 5.318 125.480 120.400 -0.398 0.000 2.159 143 K HA 0.654 4.974 4.320 -0.000 0.000 0.266 143 K C -1.563 174.568 176.600 -0.783 0.000 0.975 143 K CA -0.175 55.877 56.287 -0.392 0.000 0.865 143 K CB 1.783 34.152 32.500 -0.218 0.000 1.087 143 K HN 0.554 nan 8.250 nan 0.000 0.446 144 F N 0.408 120.122 119.950 -0.394 0.000 2.508 144 F HA 0.667 5.194 4.527 0.000 0.000 0.325 144 F C 0.774 176.355 175.800 -0.365 0.000 1.090 144 F CA -0.463 57.337 58.000 -0.335 0.000 0.945 144 F CB 2.428 41.433 39.000 0.008 0.000 1.156 144 F HN 0.638 nan 8.300 nan 0.000 0.463 145 G N 0.251 108.970 108.800 -0.135 0.000 2.488 145 G HA2 0.384 4.344 3.960 -0.000 0.000 0.301 145 G HA3 0.384 4.344 3.960 -0.000 0.000 0.301 145 G C -1.645 173.485 174.900 0.383 0.000 1.339 145 G CA -0.874 44.310 45.100 0.141 0.000 0.803 145 G HN 0.622 nan 8.290 nan 0.000 0.482 146 S N -0.784 115.155 115.700 0.399 0.000 2.572 146 S HA 0.167 4.637 4.470 -0.000 0.000 0.279 146 S C 0.883 175.776 174.600 0.487 0.000 1.341 146 S CA -0.108 58.344 58.200 0.420 0.000 1.043 146 S CB 0.416 63.867 63.200 0.419 0.000 0.887 146 S HN 0.582 nan 8.310 nan 0.000 0.516 147 W N 3.761 125.172 121.300 0.185 0.000 2.523 147 W HA 0.068 4.727 4.660 -0.000 0.000 0.278 147 W C 1.118 177.621 176.519 -0.026 0.000 1.236 147 W CA 1.126 58.514 57.345 0.073 0.000 1.306 147 W CB 0.252 29.733 29.460 0.034 0.000 1.101 147 W HN 0.705 nan 8.180 nan 0.000 0.577 148 V N -3.346 116.562 119.914 -0.010 0.000 3.382 148 V HA 0.300 4.420 4.120 -0.000 0.000 0.296 148 V C -0.996 174.920 176.094 -0.297 0.000 1.529 148 V CA -0.318 61.841 62.300 -0.235 0.000 1.048 148 V CB -0.907 30.755 31.823 -0.269 0.000 0.878 148 V HN -0.055 nan 8.190 nan 0.000 0.442 149 Y N 2.115 122.489 120.300 0.124 0.000 2.352 149 Y HA 0.754 5.304 4.550 0.000 0.000 0.339 149 Y C 1.060 177.033 175.900 0.122 0.000 0.992 149 Y CA -0.280 57.893 58.100 0.122 0.000 1.100 149 Y CB 1.897 40.440 38.460 0.138 0.000 1.192 149 Y HN 0.302 nan 8.280 nan 0.000 0.458 150 S N 0.614 116.418 115.700 0.172 0.000 2.626 150 S HA 0.231 4.701 4.470 -0.000 0.000 0.257 150 S C 1.507 176.020 174.600 -0.144 0.000 1.288 150 S CA -0.157 57.889 58.200 -0.256 0.000 0.980 150 S CB 0.661 63.472 63.200 -0.649 0.000 0.975 150 S HN 0.944 nan 8.310 nan 0.000 0.577 151 G N -0.654 107.938 108.800 -0.348 0.000 2.559 151 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 151 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 151 G C 0.595 175.503 174.900 0.013 0.000 1.126 151 G CA 0.085 45.089 45.100 -0.160 0.000 0.778 151 G HN 0.590 nan 8.290 nan 0.000 0.543 152 F N 0.453 120.339 119.950 -0.107 0.000 2.780 152 F HA 0.260 4.787 4.527 -0.000 0.000 0.299 152 F C 2.165 177.944 175.800 -0.034 0.000 1.146 152 F CA 0.059 58.024 58.000 -0.059 0.000 1.428 152 F CB 0.259 39.223 39.000 -0.060 0.000 1.115 152 F HN 0.228 nan 8.300 nan 0.000 0.583 153 E N -0.729 119.561 120.200 0.149 0.000 2.357 153 E HA 0.279 4.629 4.350 -0.000 0.000 0.202 153 E C 0.159 176.720 176.600 -0.064 0.000 0.855 153 E CA 0.341 56.765 56.400 0.040 0.000 1.048 153 E CB 0.888 30.649 29.700 0.101 0.000 1.037 153 E HN 0.053 nan 8.360 nan 0.000 0.499 154 I N 1.830 122.396 120.570 -0.006 0.000 2.410 154 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 154 I C -1.097 175.058 176.117 0.064 0.000 1.009 154 I CA -0.814 60.491 61.300 0.009 0.000 1.111 154 I CB 1.596 39.625 38.000 0.048 0.000 1.262 154 I HN -0.052 nan 8.210 nan 0.000 0.443 155 D N 7.334 127.770 120.400 0.060 0.000 2.295 155 D HA 0.346 4.986 4.640 -0.000 0.000 0.248 155 D C -0.629 175.718 176.300 0.079 0.000 1.154 155 D CA -0.006 54.036 54.000 0.070 0.000 0.857 155 D CB 1.004 41.844 40.800 0.066 0.000 1.117 155 D HN 0.316 nan 8.370 nan 0.000 0.468 156 L N 3.938 125.211 121.223 0.085 0.000 2.312 156 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 156 L C 0.342 177.256 176.870 0.074 0.000 1.070 156 L CA -0.361 54.532 54.840 0.089 0.000 0.805 156 L CB 1.019 43.139 42.059 0.103 0.000 1.174 156 L HN 0.337 nan 8.230 nan 0.000 0.434 157 K N 1.407 121.847 120.400 0.067 0.000 2.527 157 K HA 0.489 4.809 4.320 -0.000 0.000 0.260 157 K C -1.054 175.573 176.600 0.044 0.000 0.937 157 K CA -0.512 55.808 56.287 0.054 0.000 0.826 157 K CB 2.370 34.901 32.500 0.051 0.000 1.359 157 K HN 0.676 nan 8.250 nan 0.000 0.434 158 T N -1.327 113.251 114.554 0.039 0.000 2.940 158 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 158 T C 0.220 174.933 174.700 0.022 0.000 1.033 158 T CA -0.641 61.475 62.100 0.028 0.000 1.033 158 T CB 1.430 70.321 68.868 0.038 0.000 1.079 158 T HN 0.441 nan 8.240 nan 0.000 0.496 159 D N 0.070 120.477 120.400 0.013 0.000 2.327 159 D HA 0.181 4.821 4.640 -0.000 0.000 0.205 159 D C 0.607 176.915 176.300 0.014 0.000 0.989 159 D CA 0.821 54.827 54.000 0.011 0.000 0.873 159 D CB 0.795 41.597 40.800 0.003 0.000 0.955 159 D HN 0.718 nan 8.370 nan 0.000 0.515 160 T N -0.476 114.089 114.554 0.018 0.000 2.830 160 T HA 0.111 4.461 4.350 -0.000 0.000 0.322 160 T C -0.815 173.902 174.700 0.028 0.000 1.501 160 T CA -0.660 61.453 62.100 0.021 0.000 1.036 160 T CB 1.630 70.508 68.868 0.017 0.000 1.379 160 T HN -0.153 nan 8.240 nan 0.000 0.493 161 D N 1.170 121.586 120.400 0.026 0.000 2.350 161 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 161 D C 0.097 176.412 176.300 0.026 0.000 1.031 161 D CA 0.079 54.096 54.000 0.029 0.000 0.861 161 D CB 0.323 41.137 40.800 0.024 0.000 0.926 161 D HN 0.322 nan 8.370 nan 0.000 0.520 162 Q N 1.298 121.113 119.800 0.024 0.000 2.296 162 Q HA 0.287 4.627 4.340 -0.000 0.000 0.257 162 Q C -0.150 175.868 176.000 0.029 0.000 0.942 162 Q CA -0.594 55.221 55.803 0.020 0.000 0.939 162 Q CB 2.352 31.099 28.738 0.015 0.000 1.198 162 Q HN 0.015 nan 8.270 nan 0.000 0.429 163 V N 2.635 122.565 119.914 0.026 0.000 2.655 163 V HA -0.067 4.053 4.120 -0.000 0.000 0.300 163 V C 0.534 176.649 176.094 0.035 0.000 1.044 163 V CA -0.204 62.121 62.300 0.041 0.000 1.095 163 V CB 0.738 32.567 31.823 0.011 0.000 0.952 163 V HN 0.617 nan 8.190 nan 0.000 0.485 164 D N 4.255 124.685 120.400 0.049 0.000 2.338 164 D HA 0.162 4.802 4.640 -0.000 0.000 0.255 164 D C 0.545 176.873 176.300 0.047 0.000 1.237 164 D CA 0.155 54.180 54.000 0.042 0.000 0.883 164 D CB 0.747 41.574 40.800 0.044 0.000 1.087 164 D HN 0.463 nan 8.370 nan 0.000 0.485 165 L N 2.696 123.944 121.223 0.042 0.000 2.667 165 L HA 0.051 4.391 4.340 -0.000 0.000 0.232 165 L C 2.001 178.926 176.870 0.091 0.000 1.138 165 L CA -0.067 54.813 54.840 0.066 0.000 0.921 165 L CB -0.047 42.017 42.059 0.008 0.000 1.180 165 L HN 0.323 nan 8.230 nan 0.000 0.487 166 S N -2.039 113.699 115.700 0.063 0.000 2.547 166 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 166 S C 1.382 176.020 174.600 0.063 0.000 0.980 166 S CA 0.562 58.798 58.200 0.059 0.000 0.941 166 S CB -0.077 63.149 63.200 0.043 0.000 0.763 166 S HN 0.285 nan 8.310 nan 0.000 0.532 167 S N 0.118 115.854 115.700 0.060 0.000 2.663 167 S HA 0.313 4.783 4.470 -0.000 0.000 0.243 167 S C -0.398 174.229 174.600 0.046 0.000 1.009 167 S CA -0.727 57.492 58.200 0.031 0.000 0.988 167 S CB -0.169 63.009 63.200 -0.037 0.000 0.896 167 S HN 0.634 nan 8.310 nan 0.000 0.502 168 Y N 2.716 123.018 120.300 0.004 0.000 2.544 168 Y HA 0.185 4.734 4.550 -0.000 0.000 0.330 168 Y C 0.079 176.032 175.900 0.087 0.000 1.136 168 Y CA -0.841 57.279 58.100 0.034 0.000 1.417 168 Y CB 0.120 38.596 38.460 0.028 0.000 1.229 168 Y HN 0.320 nan 8.280 nan 0.000 0.532 169 Y N 6.440 126.373 120.300 -0.610 0.000 2.770 169 Y HA 0.174 4.724 4.550 -0.000 0.000 0.342 169 Y C 0.968 176.759 175.900 -0.182 0.000 1.221 169 Y CA -0.277 57.606 58.100 -0.363 0.000 1.560 169 Y CB 0.403 38.632 38.460 -0.385 0.000 1.213 169 Y HN 0.790 nan 8.280 nan 0.000 0.525 170 A N 3.559 126.166 122.820 -0.356 0.000 2.067 170 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 170 A C 1.709 179.021 177.584 -0.452 0.000 1.158 170 A CA 1.591 53.468 52.037 -0.266 0.000 0.661 170 A CB -0.273 18.648 19.000 -0.131 0.000 0.801 170 A HN 0.631 nan 8.150 nan 0.000 0.452 171 S N -0.326 114.739 115.700 -1.059 0.000 2.588 171 S HA 0.228 4.698 4.470 -0.000 0.000 0.245 171 S C 0.513 174.767 174.600 -0.576 0.000 1.021 171 S CA -0.096 57.657 58.200 -0.745 0.000 1.006 171 S CB -0.039 62.842 63.200 -0.532 0.000 0.830 171 S HN 0.481 nan 8.310 nan 0.000 0.468 172 S N 1.793 117.215 115.700 -0.464 0.000 2.573 172 S HA 0.102 4.572 4.470 -0.000 0.000 0.277 172 S C 1.437 176.038 174.600 0.003 0.000 1.346 172 S CA -0.236 57.978 58.200 0.023 0.000 1.034 172 S CB 0.417 63.705 63.200 0.148 0.000 0.879 172 S HN 0.202 nan 8.310 nan 0.000 0.528 173 K N 1.991 122.379 120.400 -0.019 0.000 2.147 173 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 173 K C -0.162 176.187 176.600 -0.417 0.000 1.049 173 K CA 1.359 57.468 56.287 -0.297 0.000 0.936 173 K CB -0.317 31.865 32.500 -0.528 0.000 0.722 173 K HN 0.649 nan 8.250 nan 0.000 0.446 174 Y N 1.148 121.559 120.300 0.186 0.000 2.429 174 Y HA 0.211 4.761 4.550 -0.000 0.000 0.342 174 Y C 0.336 176.393 175.900 0.261 0.000 1.004 174 Y CA -1.390 56.854 58.100 0.241 0.000 1.075 174 Y CB 1.334 39.977 38.460 0.305 0.000 1.214 174 Y HN -0.006 nan 8.280 nan 0.000 0.455 175 E N 2.458 122.844 120.200 0.309 0.000 2.202 175 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 175 E C -1.195 175.438 176.600 0.054 0.000 0.951 175 E CA -0.853 55.638 56.400 0.153 0.000 0.813 175 E CB 1.681 31.435 29.700 0.091 0.000 1.151 175 E HN 0.387 nan 8.360 nan 0.000 0.398 176 I N 4.077 124.532 120.570 -0.193 0.000 2.325 176 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 176 I C 1.027 177.098 176.117 -0.077 0.000 1.019 176 I CA -0.316 60.873 61.300 -0.184 0.000 1.302 176 I CB 0.712 38.451 38.000 -0.435 0.000 1.401 176 I HN 0.788 nan 8.210 nan 0.000 0.485 177 L N 4.485 125.706 121.223 -0.004 0.000 2.162 177 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 177 L C 0.805 177.666 176.870 -0.015 0.000 1.086 177 L CA 0.670 55.506 54.840 -0.006 0.000 0.778 177 L CB -0.188 41.874 42.059 0.006 0.000 0.928 177 L HN 0.824 nan 8.230 nan 0.000 0.446 178 S N -1.305 114.389 115.700 -0.009 0.000 2.578 178 S HA 0.750 5.220 4.470 -0.000 0.000 0.272 178 S C -1.241 173.352 174.600 -0.013 0.000 1.145 178 S CA -0.325 57.867 58.200 -0.014 0.000 0.835 178 S CB 2.079 65.277 63.200 -0.003 0.000 1.104 178 S HN 0.102 nan 8.310 nan 0.000 0.458 179 A N 1.599 124.405 122.820 -0.023 0.000 2.466 179 A HA 0.805 5.125 4.320 -0.000 0.000 0.284 179 A C -0.269 177.300 177.584 -0.025 0.000 1.049 179 A CA -0.155 51.862 52.037 -0.032 0.000 0.760 179 A CB 0.904 19.872 19.000 -0.054 0.000 1.274 179 A HN 1.891 nan 8.150 nan 0.000 0.412 180 T N -0.234 114.304 114.554 -0.027 0.000 2.916 180 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 180 T C -0.738 173.947 174.700 -0.025 0.000 1.055 180 T CA -0.668 61.423 62.100 -0.014 0.000 1.009 180 T CB 1.715 70.582 68.868 -0.002 0.000 1.118 180 T HN 0.972 nan 8.240 nan 0.000 0.497 181 Q N 0.672 120.477 119.800 0.007 0.000 2.414 181 Q HA 0.521 4.861 4.340 -0.000 0.000 0.256 181 Q C -1.490 174.537 176.000 0.046 0.000 0.974 181 Q CA -0.824 54.997 55.803 0.030 0.000 0.723 181 Q CB 1.344 30.145 28.738 0.107 0.000 1.281 181 Q HN 0.598 nan 8.270 nan 0.000 0.470 182 T N 2.379 116.956 114.554 0.039 0.000 2.770 182 T HA 0.340 4.689 4.350 -0.000 0.000 0.283 182 T C -0.397 174.335 174.700 0.053 0.000 0.988 182 T CA -0.670 61.454 62.100 0.041 0.000 0.957 182 T CB 1.348 70.234 68.868 0.029 0.000 0.930 182 T HN 0.493 nan 8.240 nan 0.000 0.443 183 R N 2.923 123.457 120.500 0.056 0.000 2.489 183 R HA 0.155 4.495 4.340 -0.000 0.000 0.287 183 R C -0.440 175.895 176.300 0.058 0.000 1.053 183 R CA 0.264 56.401 56.100 0.062 0.000 1.036 183 R CB 0.377 30.712 30.300 0.058 0.000 0.966 183 R HN 0.645 nan 8.270 nan 0.000 0.432 184 Q N 2.345 122.185 119.800 0.066 0.000 2.394 184 Q HA 0.430 4.770 4.340 -0.000 0.000 0.273 184 Q C -1.336 174.706 176.000 0.071 0.000 1.089 184 Q CA -1.056 54.785 55.803 0.065 0.000 0.812 184 Q CB 3.080 31.857 28.738 0.065 0.000 1.353 184 Q HN 0.356 nan 8.270 nan 0.000 0.438 185 V N 1.984 121.937 119.914 0.065 0.000 2.384 185 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 185 V C -0.705 175.424 176.094 0.060 0.000 1.020 185 V CA -0.671 61.658 62.300 0.049 0.000 0.850 185 V CB 1.396 33.251 31.823 0.052 0.000 0.987 185 V HN 0.659 nan 8.190 nan 0.000 0.436 186 Q N 3.105 122.927 119.800 0.037 0.000 2.353 186 Q HA 0.561 4.901 4.340 -0.000 0.000 0.268 186 Q C -1.277 174.718 176.000 -0.009 0.000 1.045 186 Q CA -0.355 55.478 55.803 0.049 0.000 0.811 186 Q CB 1.663 30.454 28.738 0.089 0.000 1.305 186 Q HN 0.832 nan 8.270 nan 0.000 0.447 187 H N 1.517 120.610 119.070 0.039 0.000 2.573 187 H HA 0.508 5.064 4.556 -0.000 0.000 0.351 187 H C -1.256 174.028 175.328 -0.074 0.000 1.163 187 H CA -0.291 55.822 56.048 0.109 0.000 1.205 187 H CB 1.195 30.988 29.762 0.052 0.000 1.605 187 H HN 0.589 nan 8.280 nan 0.000 0.525 188 Y N -0.014 120.371 120.300 0.141 0.000 2.393 188 Y HA 0.117 4.667 4.550 -0.000 0.000 0.341 188 Y C 1.373 177.307 175.900 0.058 0.000 0.988 188 Y CA -0.536 57.581 58.100 0.028 0.000 1.078 188 Y CB 1.989 40.390 38.460 -0.098 0.000 1.203 188 Y HN 0.778 nan 8.280 nan 0.000 0.453 189 S N -0.715 115.059 115.700 0.123 0.000 2.440 189 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 189 S C 1.861 176.513 174.600 0.086 0.000 1.010 189 S CA 1.214 59.462 58.200 0.079 0.000 0.972 189 S CB -1.114 62.108 63.200 0.037 0.000 0.774 189 S HN 0.916 nan 8.310 nan 0.000 0.501 190 C N 0.337 119.698 119.300 0.102 0.000 2.419 190 C HA 0.318 4.778 4.460 -0.000 0.000 0.281 190 C C 1.084 176.125 174.990 0.085 0.000 1.336 190 C CA -1.010 58.052 59.018 0.073 0.000 1.770 190 C CB -2.081 25.687 27.740 0.047 0.000 1.929 190 C HN 0.654 nan 8.230 nan 0.000 0.509 191 C N -0.463 118.915 119.300 0.130 0.000 2.985 191 C HA 0.500 4.960 4.460 -0.000 0.000 0.314 191 C C -1.577 173.523 174.990 0.182 0.000 1.215 191 C CA -0.539 58.568 59.018 0.148 0.000 1.414 191 C CB 1.469 29.312 27.740 0.172 0.000 1.842 191 C HN 0.172 nan 8.230 nan 0.000 0.477 192 P HA 0.013 nan 4.420 nan 0.000 0.220 192 P C -0.050 177.326 177.300 0.126 0.000 1.152 192 P CA 1.008 64.200 63.100 0.152 0.000 0.812 192 P CB 0.133 31.918 31.700 0.141 0.000 0.792 193 E N 1.669 121.845 120.200 -0.041 0.000 2.437 193 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 193 E C -2.087 174.151 176.600 -0.604 0.000 1.030 193 E CA -1.407 54.672 56.400 -0.536 0.000 0.934 193 E CB -1.112 28.176 29.700 -0.687 0.000 0.943 193 E HN 0.296 nan 8.360 nan 0.000 0.444 194 P HA 0.156 nan 4.420 nan 0.000 0.282 194 P C -1.227 175.564 177.300 -0.849 0.000 1.249 194 P CA -0.294 62.271 63.100 -0.891 0.000 0.806 194 P CB 0.444 31.814 31.700 -0.551 0.000 0.984 195 Y N 1.239 121.351 120.300 -0.313 0.000 2.429 195 Y HA 0.449 4.999 4.550 0.000 0.000 0.342 195 Y C 0.483 176.365 175.900 -0.029 0.000 1.004 195 Y CA -0.866 57.174 58.100 -0.101 0.000 1.075 195 Y CB 1.679 40.138 38.460 -0.001 0.000 1.214 195 Y HN 0.106 nan 8.280 nan 0.000 0.455 196 I N 2.964 123.629 120.570 0.158 0.000 2.474 196 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 196 I C -0.880 175.350 176.117 0.189 0.000 1.005 196 I CA -0.887 60.493 61.300 0.133 0.000 1.113 196 I CB 1.427 39.480 38.000 0.088 0.000 1.289 196 I HN 0.736 nan 8.210 nan 0.000 0.436 197 D N 3.959 124.449 120.400 0.150 0.000 2.570 197 D HA 0.589 5.229 4.640 -0.000 0.000 0.244 197 D C -1.303 175.048 176.300 0.085 0.000 1.178 197 D CA -0.622 53.440 54.000 0.104 0.000 0.881 197 D CB 2.160 43.004 40.800 0.072 0.000 1.453 197 D HN 0.130 nan 8.370 nan 0.000 0.447 198 V N 1.134 121.103 119.914 0.092 0.000 2.384 198 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 198 V C -0.211 175.944 176.094 0.103 0.000 1.020 198 V CA -0.880 61.492 62.300 0.121 0.000 0.850 198 V CB 1.082 33.019 31.823 0.190 0.000 0.987 198 V HN 0.657 nan 8.190 nan 0.000 0.436 199 N N 4.191 122.922 118.700 0.052 0.000 2.437 199 N HA 0.249 4.989 4.740 -0.000 0.000 0.243 199 N C -0.715 174.775 175.510 -0.033 0.000 1.041 199 N CA -0.746 52.307 53.050 0.006 0.000 0.940 199 N CB 0.891 39.384 38.487 0.010 0.000 1.133 199 N HN 0.520 nan 8.380 nan 0.000 0.506 200 L N 6.060 127.223 121.223 -0.101 0.000 2.342 200 L HA 0.261 4.601 4.340 -0.000 0.000 0.285 200 L C -0.990 175.790 176.870 -0.150 0.000 1.095 200 L CA -0.138 54.569 54.840 -0.223 0.000 0.843 200 L CB 0.635 42.417 42.059 -0.461 0.000 1.201 200 L HN 0.182 nan 8.230 nan 0.000 0.445 201 V N 6.215 126.079 119.914 -0.084 0.000 2.370 201 V HA 0.502 4.622 4.120 -0.000 0.000 0.283 201 V C -0.227 175.863 176.094 -0.005 0.000 1.023 201 V CA -0.595 61.692 62.300 -0.020 0.000 0.857 201 V CB 1.700 33.525 31.823 0.003 0.000 0.985 201 V HN 0.467 nan 8.190 nan 0.000 0.443 202 V N 5.086 125.035 119.914 0.057 0.000 2.487 202 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 202 V C -0.132 176.106 176.094 0.240 0.000 1.028 202 V CA -0.922 61.439 62.300 0.102 0.000 0.860 202 V CB 1.902 33.761 31.823 0.059 0.000 0.991 202 V HN 0.801 nan 8.190 nan 0.000 0.427 203 K N 5.072 125.585 120.400 0.188 0.000 2.244 203 K HA 0.746 5.066 4.320 -0.000 0.000 0.260 203 K C -1.480 175.256 176.600 0.227 0.000 0.951 203 K CA -0.395 55.987 56.287 0.160 0.000 0.826 203 K CB 1.601 34.127 32.500 0.045 0.000 1.108 203 K HN 0.660 nan 8.250 nan 0.000 0.433 204 F N 1.034 120.980 119.950 -0.007 0.000 2.686 204 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 204 F C -1.340 174.496 175.800 0.061 0.000 1.128 204 F CA -1.213 56.796 58.000 0.015 0.000 0.946 204 F CB 1.136 40.145 39.000 0.015 0.000 1.336 204 F HN 0.546 nan 8.300 nan 0.000 0.457 205 R N 0.258 120.879 120.500 0.202 0.000 2.692 205 R HA 0.459 4.798 4.340 -0.000 0.000 0.269 205 R C -1.759 174.705 176.300 0.273 0.000 1.030 205 R CA -1.013 55.165 56.100 0.130 0.000 0.882 205 R CB 1.707 32.020 30.300 0.023 0.000 1.250 205 R HN 0.787 nan 8.270 nan 0.000 0.465 206 E N 1.707 122.028 120.200 0.200 0.000 2.442 206 E HA -0.006 4.344 4.350 -0.000 0.000 0.262 206 E C -0.260 176.354 176.600 0.023 0.000 1.004 206 E CA 0.158 56.590 56.400 0.053 0.000 0.928 206 E CB 0.869 30.569 29.700 -0.000 0.000 0.937 206 E HN 0.261 nan 8.360 nan 0.000 0.446 207 R N 0.000 120.487 120.500 -0.021 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 207 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 207 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535