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 2a61_1_A DATA FIRST_RESID 5 DATA SEQUENCE KQPFERILRE ICFMVKVEGR KVLRDFGITP AQFDILQKIY FEGPKRPGEL DATA SEQUENCE SVLLGVAKST VTGLVKRLEA DGYLTRTPDP ADRRAYFLVI TRKGEEVIEK DATA SEQUENCE VIERRENFIE KITSDLGKEK SSKILDYLKE LKGVMERNFS KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.659 176.600 0.098 0.000 0.988 5 K CA 0.000 56.332 56.287 0.075 0.000 0.838 5 K CB 0.000 32.504 32.500 0.007 0.000 1.064 6 Q N 1.690 121.534 119.800 0.074 0.000 2.049 6 Q HA 0.029 4.356 4.340 -0.021 0.000 0.198 6 Q C -1.132 174.913 176.000 0.076 0.000 0.971 6 Q CA 1.545 57.384 55.803 0.060 0.000 0.833 6 Q CB -0.273 28.486 28.738 0.036 0.000 0.896 6 Q HN 0.277 nan 8.270 nan 0.000 0.434 7 P HA -0.103 nan 4.420 nan 0.000 0.220 7 P C 1.073 178.421 177.300 0.080 0.000 1.152 7 P CA 0.835 63.968 63.100 0.056 0.000 0.812 7 P CB -0.298 31.420 31.700 0.029 0.000 0.792 8 F N 1.510 121.455 119.950 -0.009 0.000 2.065 8 F HA -0.208 4.306 4.527 -0.021 0.000 0.298 8 F C 2.620 178.419 175.800 -0.001 0.000 1.112 8 F CA 1.569 59.564 58.000 -0.009 0.000 1.212 8 F CB -0.215 38.777 39.000 -0.014 0.000 0.975 8 F HN -0.105 nan 8.300 nan 0.000 0.476 9 E N 0.666 121.030 120.200 0.272 0.000 2.077 9 E HA -0.229 4.108 4.350 -0.021 0.000 0.193 9 E C 2.279 178.943 176.600 0.106 0.000 0.989 9 E CA 1.424 57.922 56.400 0.163 0.000 0.800 9 E CB -0.155 29.603 29.700 0.096 0.000 0.746 9 E HN 0.442 nan 8.360 nan 0.000 0.452 10 R N -0.172 120.373 120.500 0.074 0.000 2.092 10 R HA -0.028 4.299 4.340 -0.021 0.000 0.231 10 R C 2.613 178.930 176.300 0.028 0.000 1.119 10 R CA 1.243 57.366 56.100 0.037 0.000 0.970 10 R CB -0.236 30.075 30.300 0.019 0.000 0.864 10 R HN 0.229 nan 8.270 nan 0.000 0.440 11 I N 0.669 121.249 120.570 0.016 0.000 2.286 11 I HA -0.238 3.919 4.170 -0.021 0.000 0.245 11 I C 2.145 178.268 176.117 0.011 0.000 1.104 11 I CA 1.116 62.406 61.300 -0.016 0.000 1.397 11 I CB -0.168 37.777 38.000 -0.091 0.000 1.072 11 I HN 0.095 nan 8.210 nan 0.000 0.417 12 L N 0.228 121.479 121.223 0.047 0.000 2.083 12 L HA -0.223 4.104 4.340 -0.021 0.000 0.209 12 L C 2.775 179.699 176.870 0.089 0.000 1.083 12 L CA 1.261 56.151 54.840 0.082 0.000 0.752 12 L CB -0.561 41.584 42.059 0.144 0.000 0.899 12 L HN 0.218 nan 8.230 nan 0.000 0.433 13 R N 0.376 120.927 120.500 0.084 0.000 2.091 13 R HA -0.217 4.111 4.340 -0.021 0.000 0.238 13 R C 2.098 178.467 176.300 0.115 0.000 1.136 13 R CA 1.919 58.071 56.100 0.088 0.000 0.959 13 R CB -0.075 30.257 30.300 0.053 0.000 0.856 13 R HN 0.438 nan 8.270 nan 0.000 0.437 14 E N -0.122 120.130 120.200 0.086 0.000 2.107 14 E HA -0.119 4.218 4.350 -0.021 0.000 0.191 14 E C 2.033 178.740 176.600 0.178 0.000 0.982 14 E CA 0.994 57.465 56.400 0.118 0.000 0.809 14 E CB 0.008 29.743 29.700 0.058 0.000 0.756 14 E HN 0.371 nan 8.360 nan 0.000 0.459 15 I N 0.584 121.227 120.570 0.122 0.000 2.179 15 I HA -0.341 3.816 4.170 -0.021 0.000 0.242 15 I C 2.297 178.503 176.117 0.147 0.000 1.088 15 I CA 0.828 62.198 61.300 0.117 0.000 1.357 15 I CB -0.216 37.823 38.000 0.065 0.000 1.051 15 I HN 0.263 nan 8.210 nan 0.000 0.409 16 C N 0.069 119.453 119.300 0.141 0.000 2.446 16 C HA -0.186 4.261 4.460 -0.021 0.000 0.277 16 C C 2.723 177.804 174.990 0.151 0.000 1.275 16 C CA 0.323 59.419 59.018 0.130 0.000 1.727 16 C CB -1.098 26.711 27.740 0.116 0.000 2.010 16 C HN 0.536 nan 8.230 nan 0.000 0.486 17 F N 1.456 121.439 119.950 0.055 0.000 2.095 17 F HA -0.212 4.304 4.527 -0.018 0.000 0.298 17 F C 2.383 178.211 175.800 0.047 0.000 1.104 17 F CA 1.880 59.907 58.000 0.045 0.000 1.232 17 F CB -0.421 38.601 39.000 0.036 0.000 0.987 17 F HN 0.117 nan 8.300 nan 0.000 0.475 18 M N -0.787 118.900 119.600 0.145 0.000 2.117 18 M HA -0.177 4.290 4.480 -0.021 0.000 0.262 18 M C 2.292 178.596 176.300 0.007 0.000 1.065 18 M CA 1.633 56.973 55.300 0.066 0.000 1.114 18 M CB -0.652 32.110 32.600 0.270 0.000 1.361 18 M HN 0.223 nan 8.290 nan 0.000 0.408 19 V N 0.447 120.451 119.914 0.150 0.000 2.453 19 V HA -0.245 3.862 4.120 -0.021 0.000 0.247 19 V C 2.308 178.387 176.094 -0.026 0.000 1.048 19 V CA 1.861 64.260 62.300 0.165 0.000 1.049 19 V CB -0.465 31.497 31.823 0.232 0.000 0.672 19 V HN 0.456 nan 8.190 nan 0.000 0.457 20 K N -0.410 119.948 120.400 -0.069 0.000 2.009 20 K HA -0.155 4.153 4.320 -0.021 0.000 0.210 20 K C 2.000 178.466 176.600 -0.224 0.000 1.049 20 K CA 2.230 58.452 56.287 -0.109 0.000 0.929 20 K CB -0.269 32.176 32.500 -0.092 0.000 0.714 20 K HN 0.424 nan 8.250 nan 0.000 0.440 21 V N 1.405 121.087 119.914 -0.387 0.000 2.343 21 V HA -0.213 3.894 4.120 -0.021 0.000 0.247 21 V C 2.376 178.265 176.094 -0.342 0.000 1.051 21 V CA 2.214 64.260 62.300 -0.423 0.000 1.036 21 V CB -0.563 30.883 31.823 -0.629 0.000 0.654 21 V HN 0.456 nan 8.190 nan 0.000 0.451 22 E N 1.034 120.996 120.200 -0.397 0.000 2.058 22 E HA -0.154 4.183 4.350 -0.021 0.000 0.194 22 E C 2.229 178.644 176.600 -0.308 0.000 0.997 22 E CA 1.778 57.892 56.400 -0.476 0.000 0.801 22 E CB -0.907 28.213 29.700 -0.966 0.000 0.746 22 E HN 0.463 nan 8.360 nan 0.000 0.450 23 G N 0.149 108.816 108.800 -0.222 0.000 2.440 23 G HA2 -0.304 3.644 3.960 -0.021 0.000 0.218 23 G HA3 -0.304 3.644 3.960 -0.021 0.000 0.218 23 G C 1.611 176.381 174.900 -0.216 0.000 1.154 23 G CA 0.846 45.854 45.100 -0.153 0.000 0.767 23 G HN 0.219 nan 8.290 nan 0.000 0.552 24 R N 0.149 120.494 120.500 -0.259 0.000 2.316 24 R HA 0.105 4.432 4.340 -0.021 0.000 0.202 24 R C 2.321 178.469 176.300 -0.253 0.000 1.029 24 R CA 0.403 56.302 56.100 -0.336 0.000 1.018 24 R CB -0.018 30.099 30.300 -0.306 0.000 0.888 24 R HN 0.316 nan 8.270 nan 0.000 0.471 25 K N 0.347 120.625 120.400 -0.204 0.000 2.209 25 K HA -0.108 4.200 4.320 -0.021 0.000 0.204 25 K C 1.981 178.512 176.600 -0.116 0.000 1.048 25 K CA 1.457 57.651 56.287 -0.154 0.000 0.940 25 K CB -0.047 32.359 32.500 -0.156 0.000 0.729 25 K HN 0.161 nan 8.250 nan 0.000 0.451 26 V N -0.845 119.006 119.914 -0.107 0.000 2.759 26 V HA -0.138 3.969 4.120 -0.021 0.000 0.256 26 V C 1.710 177.844 176.094 0.066 0.000 1.080 26 V CA 1.282 63.571 62.300 -0.019 0.000 1.101 26 V CB -0.699 31.153 31.823 0.047 0.000 0.698 26 V HN 0.196 nan 8.190 nan 0.000 0.477 27 L N -0.180 121.013 121.223 -0.050 0.000 2.261 27 L HA -0.114 4.213 4.340 -0.021 0.000 0.216 27 L C 2.976 179.867 176.870 0.036 0.000 1.114 27 L CA 1.908 56.742 54.840 -0.010 0.000 0.777 27 L CB -0.759 41.186 42.059 -0.190 0.000 0.910 27 L HN 0.343 nan 8.230 nan 0.000 0.440 28 R N 0.496 120.980 120.500 -0.027 0.000 2.096 28 R HA -0.173 4.154 4.340 -0.021 0.000 0.235 28 R C 1.571 177.830 176.300 -0.069 0.000 1.127 28 R CA 1.697 57.771 56.100 -0.043 0.000 0.968 28 R CB -0.132 30.131 30.300 -0.063 0.000 0.861 28 R HN 0.366 nan 8.270 nan 0.000 0.440 29 D N -0.511 119.809 120.400 -0.134 0.000 2.218 29 D HA -0.151 4.476 4.640 -0.021 0.000 0.204 29 D C 1.229 177.258 176.300 -0.453 0.000 0.976 29 D CA 1.167 54.969 54.000 -0.330 0.000 0.853 29 D CB -0.097 40.397 40.800 -0.512 0.000 0.939 29 D HN 0.292 nan 8.370 nan 0.000 0.481 30 F N -0.619 119.309 119.950 -0.037 0.000 2.731 30 F HA 0.262 4.789 4.527 -0.000 0.000 0.298 30 F C 1.856 177.649 175.800 -0.011 0.000 1.106 30 F CA 0.198 58.192 58.000 -0.010 0.000 1.329 30 F CB 0.425 39.377 39.000 -0.082 0.000 1.100 30 F HN -0.040 nan 8.300 nan 0.000 0.592 31 G N 1.808 110.671 108.800 0.104 0.000 2.179 31 G HA2 -0.323 3.624 3.960 -0.021 0.000 0.257 31 G HA3 -0.323 3.624 3.960 -0.021 0.000 0.257 31 G C 0.138 175.066 174.900 0.047 0.000 1.010 31 G CA -0.038 45.100 45.100 0.064 0.000 0.736 31 G HN 0.331 nan 8.290 nan 0.000 0.513 32 I N 1.889 122.475 120.570 0.027 0.000 2.371 32 I HA 0.358 4.515 4.170 -0.021 0.000 0.290 32 I C 1.369 177.477 176.117 -0.013 0.000 1.028 32 I CA -0.027 61.250 61.300 -0.038 0.000 1.345 32 I CB 1.230 39.141 38.000 -0.149 0.000 1.407 32 I HN 0.297 nan 8.210 nan 0.000 0.501 33 T N 3.039 117.598 114.554 0.008 0.000 2.849 33 T HA 0.279 4.616 4.350 -0.021 0.000 0.284 33 T C -1.823 172.906 174.700 0.049 0.000 1.004 33 T CA -1.679 60.433 62.100 0.020 0.000 1.021 33 T CB 1.336 70.220 68.868 0.026 0.000 1.013 33 T HN 0.287 nan 8.240 nan 0.000 0.527 34 P HA -0.116 nan 4.420 nan 0.000 0.216 34 P C 1.630 179.002 177.300 0.120 0.000 1.157 34 P CA 1.846 65.001 63.100 0.093 0.000 0.880 34 P CB -0.319 31.416 31.700 0.059 0.000 0.791 35 A N -0.676 122.188 122.820 0.075 0.000 1.930 35 A HA -0.233 4.074 4.320 -0.021 0.000 0.217 35 A C 2.267 179.883 177.584 0.053 0.000 1.175 35 A CA 1.440 53.512 52.037 0.059 0.000 0.627 35 A CB -1.227 17.798 19.000 0.042 0.000 0.815 35 A HN 0.189 nan 8.150 nan 0.000 0.443 36 Q N -1.808 118.026 119.800 0.056 0.000 2.084 36 Q HA -0.174 4.153 4.340 -0.021 0.000 0.202 36 Q C 1.919 177.948 176.000 0.049 0.000 0.978 36 Q CA 1.638 57.466 55.803 0.041 0.000 0.844 36 Q CB -0.301 28.452 28.738 0.024 0.000 0.898 36 Q HN 0.733 nan 8.270 nan 0.000 0.426 37 F N 2.112 122.019 119.950 -0.071 0.000 2.171 37 F HA -0.199 4.317 4.527 -0.018 0.000 0.300 37 F C 1.544 177.319 175.800 -0.041 0.000 1.090 37 F CA 1.370 59.318 58.000 -0.087 0.000 1.293 37 F CB -0.114 38.832 39.000 -0.090 0.000 1.013 37 F HN 0.018 nan 8.300 nan 0.000 0.486 38 D N 0.662 121.013 120.400 -0.081 0.000 2.123 38 D HA -0.201 4.426 4.640 -0.021 0.000 0.196 38 D C 2.476 178.698 176.300 -0.130 0.000 0.992 38 D CA 1.768 55.689 54.000 -0.132 0.000 0.833 38 D CB -0.398 40.401 40.800 -0.002 0.000 0.954 38 D HN 0.366 nan 8.370 nan 0.000 0.455 39 I N 0.504 121.029 120.570 -0.075 0.000 2.179 39 I HA -0.245 3.912 4.170 -0.021 0.000 0.242 39 I C 2.476 178.544 176.117 -0.081 0.000 1.088 39 I CA 0.740 62.012 61.300 -0.046 0.000 1.357 39 I CB -0.159 37.837 38.000 -0.006 0.000 1.051 39 I HN -0.022 nan 8.210 nan 0.000 0.409 40 L N 0.367 121.505 121.223 -0.142 0.000 2.056 40 L HA -0.234 4.093 4.340 -0.021 0.000 0.207 40 L C 2.809 179.544 176.870 -0.225 0.000 1.078 40 L CA 1.596 56.345 54.840 -0.152 0.000 0.749 40 L CB -0.664 41.298 42.059 -0.161 0.000 0.901 40 L HN 0.414 nan 8.230 nan 0.000 0.433 41 Q N 0.075 119.601 119.800 -0.458 0.000 2.167 41 Q HA -0.245 4.082 4.340 -0.021 0.000 0.202 41 Q C 2.050 178.037 176.000 -0.022 0.000 0.970 41 Q CA 1.283 56.849 55.803 -0.394 0.000 0.855 41 Q CB -0.218 28.126 28.738 -0.656 0.000 0.911 41 Q HN 0.122 nan 8.270 nan 0.000 0.438 42 K N 1.524 121.915 120.400 -0.015 0.000 2.026 42 K HA -0.074 4.233 4.320 -0.021 0.000 0.208 42 K C 1.772 178.424 176.600 0.087 0.000 1.048 42 K CA 1.653 57.989 56.287 0.081 0.000 0.929 42 K CB -0.340 32.181 32.500 0.036 0.000 0.713 42 K HN 0.421 nan 8.250 nan 0.000 0.439 43 I N -0.418 120.174 120.570 0.036 0.000 2.353 43 I HA -0.212 3.945 4.170 -0.021 0.000 0.248 43 I C 2.022 178.143 176.117 0.007 0.000 1.119 43 I CA 0.945 62.264 61.300 0.031 0.000 1.417 43 I CB -0.311 37.706 38.000 0.029 0.000 1.078 43 I HN 0.170 nan 8.210 nan 0.000 0.421 44 Y N 1.089 121.282 120.300 -0.179 0.000 2.165 44 Y HA -0.293 4.245 4.550 -0.020 0.000 0.286 44 Y C 2.058 177.767 175.900 -0.319 0.000 1.155 44 Y CA 1.823 59.733 58.100 -0.318 0.000 1.164 44 Y CB -0.134 37.997 38.460 -0.548 0.000 0.978 44 Y HN -0.017 nan 8.280 nan 0.000 0.513 45 F N -0.053 119.975 119.950 0.130 0.000 2.317 45 F HA 0.050 4.565 4.527 -0.021 0.000 0.293 45 F C 1.967 177.761 175.800 -0.011 0.000 1.085 45 F CA 1.229 59.266 58.000 0.062 0.000 1.390 45 F CB -0.165 38.904 39.000 0.116 0.000 1.077 45 F HN 0.050 nan 8.300 nan 0.000 0.517 46 E N -0.579 119.720 120.200 0.164 0.000 2.489 46 E HA 0.360 4.697 4.350 -0.021 0.000 0.204 46 E C 1.165 177.782 176.600 0.028 0.000 1.006 46 E CA 0.404 56.858 56.400 0.090 0.000 0.936 46 E CB 0.502 30.259 29.700 0.095 0.000 1.002 46 E HN 0.278 nan 8.360 nan 0.000 0.488 47 G N 2.437 111.236 108.800 -0.001 0.000 2.632 47 G HA2 -0.212 3.736 3.960 -0.021 0.000 0.224 47 G HA3 -0.212 3.736 3.960 -0.021 0.000 0.224 47 G C -2.673 172.227 174.900 -0.000 0.000 1.341 47 G CA -1.054 44.027 45.100 -0.033 0.000 0.880 47 G HN -0.042 nan 8.290 nan 0.000 0.566 48 P HA 0.273 nan 4.420 nan 0.000 0.264 48 P C -0.400 177.015 177.300 0.193 0.000 1.183 48 P CA 0.507 63.630 63.100 0.039 0.000 0.763 48 P CB 0.515 32.102 31.700 -0.190 0.000 0.807 49 K N 3.442 124.002 120.400 0.267 0.000 2.378 49 K HA 0.388 4.695 4.320 -0.021 0.000 0.252 49 K C 0.268 176.953 176.600 0.141 0.000 0.931 49 K CA -0.745 55.672 56.287 0.217 0.000 0.794 49 K CB 2.490 35.048 32.500 0.098 0.000 1.181 49 K HN 0.377 nan 8.250 nan 0.000 0.425 50 R N 1.690 122.170 120.500 -0.033 0.000 2.615 50 R HA 0.124 4.451 4.340 -0.021 0.000 0.270 50 R C -1.531 174.634 176.300 -0.225 0.000 1.081 50 R CA -1.584 54.316 56.100 -0.334 0.000 1.154 50 R CB 0.002 30.056 30.300 -0.410 0.000 1.063 50 R HN 0.212 nan 8.270 nan 0.000 0.519 51 P HA -0.142 nan 4.420 nan 0.000 0.216 51 P C 1.228 178.456 177.300 -0.120 0.000 1.150 51 P CA 1.358 64.347 63.100 -0.185 0.000 0.837 51 P CB 0.045 31.606 31.700 -0.232 0.000 0.786 52 G N 0.203 108.916 108.800 -0.145 0.000 2.442 52 G HA2 -0.269 3.679 3.960 -0.021 0.000 0.219 52 G HA3 -0.269 3.679 3.960 -0.021 0.000 0.219 52 G C 1.441 176.303 174.900 -0.063 0.000 1.141 52 G CA 0.699 45.743 45.100 -0.093 0.000 0.763 52 G HN 0.295 nan 8.290 nan 0.000 0.554 53 E N -0.009 120.153 120.200 -0.064 0.000 2.106 53 E HA -0.016 4.322 4.350 -0.021 0.000 0.192 53 E C 2.561 179.154 176.600 -0.012 0.000 0.984 53 E CA 0.422 56.806 56.400 -0.027 0.000 0.806 53 E CB -0.167 29.528 29.700 -0.009 0.000 0.750 53 E HN 0.402 nan 8.360 nan 0.000 0.458 54 L N 0.586 121.800 121.223 -0.015 0.000 2.083 54 L HA -0.175 4.152 4.340 -0.021 0.000 0.209 54 L C 2.693 179.563 176.870 -0.001 0.000 1.083 54 L CA 0.923 55.762 54.840 -0.001 0.000 0.752 54 L CB -0.473 41.588 42.059 0.003 0.000 0.899 54 L HN 0.142 nan 8.230 nan 0.000 0.433 55 S N -0.183 115.511 115.700 -0.011 0.000 2.370 55 S HA -0.153 4.304 4.470 -0.021 0.000 0.226 55 S C 1.962 176.561 174.600 -0.003 0.000 1.033 55 S CA 1.473 59.669 58.200 -0.007 0.000 1.011 55 S CB -0.152 63.039 63.200 -0.015 0.000 0.852 55 S HN 0.184 nan 8.310 nan 0.000 0.457 56 V N 2.038 121.948 119.914 -0.007 0.000 2.358 56 V HA -0.089 4.018 4.120 -0.021 0.000 0.246 56 V C 2.445 178.541 176.094 0.004 0.000 1.047 56 V CA 1.744 64.042 62.300 -0.003 0.000 1.035 56 V CB -0.822 30.997 31.823 -0.007 0.000 0.658 56 V HN 0.576 nan 8.190 nan 0.000 0.452 57 L N -0.116 121.111 121.223 0.007 0.000 1.989 57 L HA -0.175 4.152 4.340 -0.021 0.000 0.211 57 L C 2.190 179.070 176.870 0.016 0.000 1.071 57 L CA 2.105 56.954 54.840 0.014 0.000 0.749 57 L CB -0.470 41.599 42.059 0.016 0.000 0.890 57 L HN 0.200 nan 8.230 nan 0.000 0.431 58 L N -0.351 120.880 121.223 0.015 0.000 2.156 58 L HA 0.115 4.442 4.340 -0.021 0.000 0.208 58 L C 1.582 178.463 176.870 0.018 0.000 1.095 58 L CA 0.687 55.538 54.840 0.018 0.000 0.770 58 L CB -0.814 41.256 42.059 0.018 0.000 0.914 58 L HN 0.628 nan 8.230 nan 0.000 0.439 59 G N 0.841 109.648 108.800 0.013 0.000 2.182 59 G HA2 -0.206 3.741 3.960 -0.021 0.000 0.248 59 G HA3 -0.206 3.741 3.960 -0.021 0.000 0.248 59 G C 0.023 174.929 174.900 0.011 0.000 1.042 59 G CA 0.225 45.332 45.100 0.011 0.000 0.775 59 G HN 0.305 nan 8.290 nan 0.000 0.501 60 V N -3.308 116.612 119.914 0.011 0.000 2.960 60 V HA 0.976 5.083 4.120 -0.021 0.000 0.315 60 V C 0.785 176.884 176.094 0.007 0.000 1.087 60 V CA -0.662 61.645 62.300 0.011 0.000 0.982 60 V CB 1.487 33.319 31.823 0.015 0.000 1.039 60 V HN 1.859 nan 8.190 nan 0.000 0.437 61 A N 2.455 125.280 122.820 0.008 0.000 2.536 61 A HA 0.276 4.583 4.320 -0.021 0.000 0.234 61 A C 1.336 178.924 177.584 0.006 0.000 1.076 61 A CA 0.130 52.170 52.037 0.005 0.000 0.769 61 A CB -0.024 18.980 19.000 0.007 0.000 1.020 61 A HN 0.964 nan 8.150 nan 0.000 0.508 62 K N 0.961 121.362 120.400 0.003 0.000 2.097 62 K HA -0.138 4.169 4.320 -0.021 0.000 0.206 62 K C 2.357 178.966 176.600 0.014 0.000 1.049 62 K CA 1.700 57.989 56.287 0.003 0.000 0.933 62 K CB -0.628 31.870 32.500 -0.003 0.000 0.717 62 K HN 0.905 nan 8.250 nan 0.000 0.442 63 S N 0.700 116.409 115.700 0.014 0.000 2.370 63 S HA -0.152 4.305 4.470 -0.021 0.000 0.226 63 S C 2.153 176.766 174.600 0.022 0.000 1.033 63 S CA 1.871 60.082 58.200 0.019 0.000 1.011 63 S CB -0.875 62.334 63.200 0.015 0.000 0.852 63 S HN 0.210 nan 8.310 nan 0.000 0.457 64 T N 2.437 117.003 114.554 0.019 0.000 2.737 64 T HA -0.014 4.323 4.350 -0.021 0.000 0.265 64 T C 1.975 176.691 174.700 0.026 0.000 1.038 64 T CA 1.381 63.494 62.100 0.022 0.000 1.144 64 T CB -0.698 68.181 68.868 0.019 0.000 0.866 64 T HN 0.283 nan 8.240 nan 0.000 0.434 65 V N 1.866 121.795 119.914 0.024 0.000 2.282 65 V HA -0.242 3.865 4.120 -0.021 0.000 0.249 65 V C 2.802 178.921 176.094 0.042 0.000 1.057 65 V CA 2.242 64.559 62.300 0.029 0.000 1.032 65 V CB -1.377 30.458 31.823 0.020 0.000 0.645 65 V HN 0.548 nan 8.190 nan 0.000 0.447 66 T N 0.353 114.933 114.554 0.043 0.000 2.665 66 T HA -0.176 4.161 4.350 -0.021 0.000 0.268 66 T C 1.902 176.631 174.700 0.048 0.000 1.035 66 T CA 1.724 63.857 62.100 0.055 0.000 1.151 66 T CB -0.785 68.113 68.868 0.050 0.000 0.862 66 T HN 0.647 nan 8.240 nan 0.000 0.438 67 G N 1.289 110.112 108.800 0.039 0.000 2.418 67 G HA2 -0.130 3.817 3.960 -0.021 0.000 0.217 67 G HA3 -0.130 3.817 3.960 -0.021 0.000 0.217 67 G C 1.509 176.434 174.900 0.043 0.000 1.158 67 G CA 0.593 45.715 45.100 0.037 0.000 0.771 67 G HN 0.452 nan 8.290 nan 0.000 0.545 68 L N 0.112 121.361 121.223 0.043 0.000 2.017 68 L HA -0.089 4.238 4.340 -0.021 0.000 0.208 68 L C 2.976 179.881 176.870 0.057 0.000 1.073 68 L CA 0.603 55.470 54.840 0.046 0.000 0.745 68 L CB -0.681 41.402 42.059 0.040 0.000 0.894 68 L HN 0.083 nan 8.230 nan 0.000 0.432 69 V N 0.064 120.016 119.914 0.062 0.000 2.358 69 V HA -0.281 3.827 4.120 -0.021 0.000 0.246 69 V C 2.598 178.738 176.094 0.076 0.000 1.047 69 V CA 1.856 64.202 62.300 0.077 0.000 1.035 69 V CB -0.531 31.347 31.823 0.091 0.000 0.658 69 V HN 0.450 nan 8.190 nan 0.000 0.452 70 K N 0.084 120.522 120.400 0.064 0.000 2.063 70 K HA -0.227 4.080 4.320 -0.021 0.000 0.208 70 K C 2.368 179.002 176.600 0.058 0.000 1.048 70 K CA 1.690 58.008 56.287 0.050 0.000 0.928 70 K CB -0.137 32.387 32.500 0.040 0.000 0.713 70 K HN 0.328 nan 8.250 nan 0.000 0.442 71 R N 0.242 120.783 120.500 0.068 0.000 2.073 71 R HA -0.022 4.305 4.340 -0.021 0.000 0.229 71 R C 2.443 178.822 176.300 0.131 0.000 1.120 71 R CA 1.246 57.398 56.100 0.086 0.000 0.967 71 R CB -0.244 30.106 30.300 0.082 0.000 0.862 71 R HN 0.235 nan 8.270 nan 0.000 0.436 72 L N 0.548 121.855 121.223 0.141 0.000 2.083 72 L HA -0.182 4.145 4.340 -0.021 0.000 0.209 72 L C 2.236 179.212 176.870 0.177 0.000 1.083 72 L CA 1.427 56.398 54.840 0.220 0.000 0.752 72 L CB -0.344 41.813 42.059 0.164 0.000 0.899 72 L HN 0.253 nan 8.230 nan 0.000 0.433 73 E N 0.057 120.318 120.200 0.103 0.000 2.047 73 E HA -0.201 4.136 4.350 -0.021 0.000 0.191 73 E C 2.326 178.944 176.600 0.030 0.000 0.987 73 E CA 1.130 57.564 56.400 0.056 0.000 0.799 73 E CB -0.151 29.572 29.700 0.039 0.000 0.752 73 E HN 0.485 nan 8.360 nan 0.000 0.449 74 A N 1.743 124.586 122.820 0.038 0.000 1.933 74 A HA -0.188 4.119 4.320 -0.021 0.000 0.218 74 A C 1.522 179.110 177.584 0.007 0.000 1.175 74 A CA 1.630 53.680 52.037 0.021 0.000 0.628 74 A CB -0.238 18.780 19.000 0.031 0.000 0.814 74 A HN 0.094 nan 8.150 nan 0.000 0.444 75 D N -1.311 119.109 120.400 0.033 0.000 2.349 75 D HA 0.260 4.887 4.640 -0.021 0.000 0.224 75 D C 1.278 177.401 176.300 -0.296 0.000 1.029 75 D CA 1.038 55.020 54.000 -0.030 0.000 0.879 75 D CB 0.010 40.911 40.800 0.169 0.000 0.906 75 D HN 0.626 nan 8.370 nan 0.000 0.528 76 G N 0.517 109.191 108.800 -0.211 0.000 2.132 76 G HA2 -0.346 3.601 3.960 -0.021 0.000 0.234 76 G HA3 -0.346 3.601 3.960 -0.021 0.000 0.234 76 G C 0.613 175.319 174.900 -0.324 0.000 0.989 76 G CA 0.119 45.064 45.100 -0.258 0.000 0.676 76 G HN 0.333 nan 8.290 nan 0.000 0.522 77 Y N -0.492 119.818 120.300 0.017 0.000 2.448 77 Y HA 0.533 5.066 4.550 -0.027 0.000 0.289 77 Y C 1.774 177.679 175.900 0.007 0.000 1.114 77 Y CA 0.469 58.571 58.100 0.003 0.000 1.235 77 Y CB 0.364 38.821 38.460 -0.005 0.000 1.045 77 Y HN 0.295 nan 8.280 nan 0.000 0.554 78 L N -1.153 120.156 121.223 0.144 0.000 2.333 78 L HA 0.549 4.876 4.340 -0.021 0.000 0.263 78 L C -0.011 176.896 176.870 0.062 0.000 1.014 78 L CA -0.538 54.362 54.840 0.099 0.000 0.820 78 L CB 2.423 44.547 42.059 0.108 0.000 1.352 78 L HN -0.149 nan 8.230 nan 0.000 0.421 79 T N 0.112 114.702 114.554 0.059 0.000 2.591 79 T HA 0.581 4.918 4.350 -0.021 0.000 0.274 79 T C -1.380 173.365 174.700 0.075 0.000 0.945 79 T CA -0.546 61.582 62.100 0.046 0.000 1.087 79 T CB 2.067 70.949 68.868 0.024 0.000 1.416 79 T HN 0.602 nan 8.240 nan 0.000 0.514 80 R N 0.021 120.561 120.500 0.065 0.000 2.698 80 R HA 0.649 4.977 4.340 -0.021 0.000 0.275 80 R C -1.781 174.583 176.300 0.107 0.000 1.001 80 R CA -0.509 55.654 56.100 0.106 0.000 0.896 80 R CB 2.194 32.491 30.300 -0.004 0.000 1.218 80 R HN 0.658 nan 8.270 nan 0.000 0.462 81 T N 3.468 118.134 114.554 0.187 0.000 2.956 81 T HA 0.523 4.861 4.350 -0.021 0.000 0.312 81 T C -2.793 172.063 174.700 0.259 0.000 1.151 81 T CA -1.774 60.426 62.100 0.167 0.000 1.024 81 T CB 1.669 70.606 68.868 0.116 0.000 1.140 81 T HN 0.391 nan 8.240 nan 0.000 0.473 82 P HA 0.223 nan 4.420 nan 0.000 0.272 82 P C -0.860 176.615 177.300 0.291 0.000 1.230 82 P CA -0.229 62.999 63.100 0.213 0.000 0.788 82 P CB 0.474 32.249 31.700 0.125 0.000 0.949 83 D N 2.438 123.000 120.400 0.270 0.000 2.338 83 D HA 0.073 4.700 4.640 -0.021 0.000 0.255 83 D C -1.262 175.147 176.300 0.181 0.000 1.237 83 D CA -2.223 51.967 54.000 0.317 0.000 0.883 83 D CB 0.407 41.293 40.800 0.143 0.000 1.087 83 D HN 0.152 nan 8.370 nan 0.000 0.485 84 P HA -0.065 nan 4.420 nan 0.000 0.225 84 P C 0.640 177.983 177.300 0.072 0.000 1.148 84 P CA 0.523 63.676 63.100 0.089 0.000 0.779 84 P CB 0.277 32.014 31.700 0.062 0.000 0.780 85 A N -1.111 121.760 122.820 0.085 0.000 2.238 85 A HA 0.104 4.411 4.320 -0.021 0.000 0.210 85 A C 0.508 178.120 177.584 0.047 0.000 1.179 85 A CA 0.406 52.479 52.037 0.060 0.000 0.827 85 A CB -0.242 18.795 19.000 0.061 0.000 0.856 85 A HN 0.096 nan 8.150 nan 0.000 0.488 86 D N -1.012 119.419 120.400 0.052 0.000 2.470 86 D HA 0.216 4.843 4.640 -0.021 0.000 0.233 86 D C 0.538 176.861 176.300 0.037 0.000 1.372 86 D CA -0.448 53.571 54.000 0.031 0.000 0.994 86 D CB 0.638 41.444 40.800 0.010 0.000 1.377 86 D HN 0.109 nan 8.370 nan 0.000 0.586 87 R N 1.969 122.490 120.500 0.035 0.000 2.357 87 R HA 0.056 4.383 4.340 -0.021 0.000 0.202 87 R C 1.177 177.502 176.300 0.042 0.000 1.047 87 R CA 0.594 56.718 56.100 0.040 0.000 1.034 87 R CB 0.389 30.707 30.300 0.030 0.000 0.875 87 R HN 0.223 nan 8.270 nan 0.000 0.473 88 R N -0.105 120.416 120.500 0.034 0.000 2.334 88 R HA 0.224 4.551 4.340 -0.021 0.000 0.212 88 R C 0.150 176.479 176.300 0.049 0.000 0.897 88 R CA 0.045 56.168 56.100 0.038 0.000 1.056 88 R CB 0.970 31.281 30.300 0.018 0.000 1.046 88 R HN 0.032 nan 8.270 nan 0.000 0.513 89 A N 0.230 123.067 122.820 0.028 0.000 2.350 89 A HA 0.661 4.968 4.320 -0.021 0.000 0.318 89 A C -1.103 176.501 177.584 0.033 0.000 1.132 89 A CA -0.650 51.357 52.037 -0.050 0.000 0.811 89 A CB 0.737 19.641 19.000 -0.161 0.000 1.313 89 A HN 0.230 nan 8.150 nan 0.000 0.454 90 Y N -2.243 117.947 120.300 -0.184 0.000 2.655 90 Y HA 0.822 5.359 4.550 -0.022 0.000 0.336 90 Y C -1.631 174.112 175.900 -0.262 0.000 1.154 90 Y CA -1.845 56.188 58.100 -0.112 0.000 1.055 90 Y CB 0.969 39.417 38.460 -0.020 0.000 1.295 90 Y HN 0.461 nan 8.280 nan 0.000 0.465 91 F N 1.426 121.467 119.950 0.152 0.000 2.546 91 F HA 0.657 5.171 4.527 -0.022 0.000 0.320 91 F C -0.760 175.145 175.800 0.175 0.000 1.076 91 F CA -0.969 57.066 58.000 0.059 0.000 0.928 91 F CB 1.978 40.999 39.000 0.035 0.000 1.189 91 F HN 0.325 nan 8.300 nan 0.000 0.465 92 L N 3.797 125.197 121.223 0.295 0.000 2.292 92 L HA 0.675 5.002 4.340 -0.021 0.000 0.284 92 L C -0.374 176.599 176.870 0.172 0.000 1.065 92 L CA -0.719 54.258 54.840 0.228 0.000 0.806 92 L CB 1.036 43.199 42.059 0.173 0.000 1.175 92 L HN 0.433 nan 8.230 nan 0.000 0.431 93 V N 1.239 121.230 119.914 0.128 0.000 3.001 93 V HA 0.592 4.699 4.120 -0.021 0.000 0.314 93 V C -0.370 175.758 176.094 0.056 0.000 1.099 93 V CA -0.918 61.426 62.300 0.073 0.000 0.989 93 V CB 2.158 34.009 31.823 0.047 0.000 1.040 93 V HN 0.639 nan 8.190 nan 0.000 0.434 94 I N 2.515 123.105 120.570 0.033 0.000 2.577 94 I HA 0.602 4.759 4.170 -0.021 0.000 0.300 94 I C 0.858 176.993 176.117 0.031 0.000 0.990 94 I CA 0.146 61.471 61.300 0.041 0.000 1.283 94 I CB 1.929 39.953 38.000 0.039 0.000 1.411 94 I HN 1.142 nan 8.210 nan 0.000 0.515 95 T N 3.268 117.848 114.554 0.043 0.000 2.897 95 T HA 0.353 4.691 4.350 -0.021 0.000 0.278 95 T C 1.213 175.931 174.700 0.030 0.000 0.981 95 T CA -0.655 61.458 62.100 0.023 0.000 0.973 95 T CB 1.370 70.242 68.868 0.005 0.000 1.092 95 T HN 0.529 nan 8.240 nan 0.000 0.543 96 R N 0.488 120.998 120.500 0.017 0.000 2.083 96 R HA -0.089 4.238 4.340 -0.021 0.000 0.237 96 R C 2.275 178.600 176.300 0.042 0.000 1.137 96 R CA 1.850 57.966 56.100 0.026 0.000 0.951 96 R CB -0.843 29.465 30.300 0.015 0.000 0.851 96 R HN 0.849 nan 8.270 nan 0.000 0.434 97 K N -0.804 119.610 120.400 0.024 0.000 2.057 97 K HA -0.107 4.200 4.320 -0.021 0.000 0.207 97 K C 1.958 178.638 176.600 0.133 0.000 1.049 97 K CA 1.655 57.964 56.287 0.036 0.000 0.931 97 K CB -0.425 32.021 32.500 -0.090 0.000 0.714 97 K HN 0.288 nan 8.250 nan 0.000 0.440 98 G N 0.874 109.772 108.800 0.162 0.000 2.418 98 G HA2 -0.258 3.689 3.960 -0.021 0.000 0.217 98 G HA3 -0.258 3.689 3.960 -0.021 0.000 0.217 98 G C 1.135 176.081 174.900 0.077 0.000 1.158 98 G CA 0.845 46.062 45.100 0.197 0.000 0.771 98 G HN 0.430 nan 8.290 nan 0.000 0.545 99 E N 0.357 120.617 120.200 0.100 0.000 2.077 99 E HA -0.116 4.221 4.350 -0.021 0.000 0.193 99 E C 2.414 179.040 176.600 0.044 0.000 0.989 99 E CA 0.983 57.473 56.400 0.149 0.000 0.800 99 E CB -0.107 29.698 29.700 0.174 0.000 0.746 99 E HN 0.561 nan 8.360 nan 0.000 0.452 100 E N 0.314 120.533 120.200 0.033 0.000 2.160 100 E HA -0.170 4.168 4.350 -0.021 0.000 0.195 100 E C 2.128 178.680 176.600 -0.081 0.000 0.991 100 E CA 0.983 57.394 56.400 0.017 0.000 0.810 100 E CB 0.072 29.815 29.700 0.072 0.000 0.742 100 E HN 0.064 nan 8.360 nan 0.000 0.466 101 V N 0.903 120.681 119.914 -0.226 0.000 2.261 101 V HA -0.268 3.839 4.120 -0.021 0.000 0.246 101 V C 2.144 178.103 176.094 -0.224 0.000 1.047 101 V CA 1.572 63.583 62.300 -0.482 0.000 1.015 101 V CB -0.356 31.104 31.823 -0.604 0.000 0.642 101 V HN 0.199 nan 8.190 nan 0.000 0.446 102 I N 0.180 120.624 120.570 -0.210 0.000 2.208 102 I HA -0.257 3.900 4.170 -0.021 0.000 0.245 102 I C 2.471 178.440 176.117 -0.247 0.000 1.097 102 I CA 1.677 62.793 61.300 -0.306 0.000 1.363 102 I CB -0.577 36.819 38.000 -1.008 0.000 1.051 102 I HN 0.370 nan 8.210 nan 0.000 0.413 103 E N 0.169 120.259 120.200 -0.183 0.000 2.118 103 E HA -0.257 4.080 4.350 -0.021 0.000 0.195 103 E C 2.168 178.763 176.600 -0.009 0.000 0.992 103 E CA 1.152 57.520 56.400 -0.054 0.000 0.804 103 E CB -0.136 29.572 29.700 0.015 0.000 0.741 103 E HN 0.456 nan 8.360 nan 0.000 0.458 104 K N 0.354 120.754 120.400 -0.000 0.000 2.097 104 K HA -0.087 4.220 4.320 -0.021 0.000 0.205 104 K C 2.148 178.757 176.600 0.016 0.000 1.050 104 K CA 0.770 57.085 56.287 0.047 0.000 0.938 104 K CB 0.047 32.636 32.500 0.148 0.000 0.718 104 K HN -0.029 nan 8.250 nan 0.000 0.442 105 V N 1.817 121.714 119.914 -0.029 0.000 2.295 105 V HA -0.270 3.837 4.120 -0.021 0.000 0.246 105 V C 2.152 178.247 176.094 0.002 0.000 1.049 105 V CA 1.716 63.985 62.300 -0.051 0.000 1.024 105 V CB -0.361 31.414 31.823 -0.079 0.000 0.648 105 V HN 0.278 nan 8.190 nan 0.000 0.447 106 I N -0.091 120.491 120.570 0.020 0.000 2.179 106 I HA -0.265 3.892 4.170 -0.021 0.000 0.242 106 I C 2.624 178.772 176.117 0.052 0.000 1.088 106 I CA 1.980 63.311 61.300 0.051 0.000 1.357 106 I CB -0.424 37.611 38.000 0.058 0.000 1.051 106 I HN 0.443 nan 8.210 nan 0.000 0.409 107 E N 1.301 121.526 120.200 0.042 0.000 2.070 107 E HA -0.335 4.002 4.350 -0.021 0.000 0.197 107 E C 2.303 178.931 176.600 0.048 0.000 1.004 107 E CA 1.655 58.082 56.400 0.045 0.000 0.805 107 E CB -0.025 29.701 29.700 0.043 0.000 0.744 107 E HN 0.195 nan 8.360 nan 0.000 0.451 108 R N 0.817 121.338 120.500 0.034 0.000 2.081 108 R HA -0.089 4.238 4.340 -0.021 0.000 0.235 108 R C 2.287 178.628 176.300 0.069 0.000 1.131 108 R CA 1.841 57.958 56.100 0.027 0.000 0.960 108 R CB -0.274 30.014 30.300 -0.021 0.000 0.856 108 R HN 0.140 nan 8.270 nan 0.000 0.436 109 R N 0.227 120.771 120.500 0.072 0.000 2.073 109 R HA -0.111 4.216 4.340 -0.021 0.000 0.234 109 R C 2.317 178.710 176.300 0.155 0.000 1.134 109 R CA 1.993 58.177 56.100 0.141 0.000 0.952 109 R CB -0.316 30.047 30.300 0.106 0.000 0.850 109 R HN 0.421 nan 8.270 nan 0.000 0.433 110 E N 0.292 120.550 120.200 0.098 0.000 2.085 110 E HA -0.179 4.158 4.350 -0.021 0.000 0.194 110 E C 1.736 178.381 176.600 0.075 0.000 0.994 110 E CA 1.176 57.620 56.400 0.073 0.000 0.801 110 E CB -0.075 29.659 29.700 0.057 0.000 0.743 110 E HN 0.327 nan 8.360 nan 0.000 0.453 111 N N 0.435 119.189 118.700 0.091 0.000 2.142 111 N HA -0.151 4.576 4.740 -0.021 0.000 0.186 111 N C 1.580 177.174 175.510 0.140 0.000 1.023 111 N CA 0.731 53.834 53.050 0.090 0.000 0.852 111 N CB -0.465 38.068 38.487 0.076 0.000 0.998 111 N HN 0.108 nan 8.380 nan 0.000 0.424 112 F N 2.073 122.021 119.950 -0.004 0.000 2.095 112 F HA -0.092 4.422 4.527 -0.022 0.000 0.298 112 F C 1.973 177.772 175.800 -0.001 0.000 1.104 112 F CA 0.995 58.992 58.000 -0.006 0.000 1.232 112 F CB -0.279 38.714 39.000 -0.012 0.000 0.987 112 F HN -0.107 nan 8.300 nan 0.000 0.475 113 I N 0.430 120.959 120.570 -0.069 0.000 2.394 113 I HA -0.224 3.933 4.170 -0.021 0.000 0.251 113 I C 2.377 178.427 176.117 -0.112 0.000 1.136 113 I CA 1.358 62.555 61.300 -0.172 0.000 1.425 113 I CB -1.463 36.499 38.000 -0.064 0.000 1.079 113 I HN 0.325 nan 8.210 nan 0.000 0.425 114 E N 1.514 121.690 120.200 -0.042 0.000 2.118 114 E HA -0.240 4.097 4.350 -0.021 0.000 0.195 114 E C 2.094 178.670 176.600 -0.041 0.000 0.992 114 E CA 1.364 57.748 56.400 -0.027 0.000 0.804 114 E CB 0.136 29.838 29.700 0.003 0.000 0.741 114 E HN 0.412 nan 8.360 nan 0.000 0.458 115 K N 0.002 120.376 120.400 -0.044 0.000 2.097 115 K HA -0.110 4.197 4.320 -0.021 0.000 0.205 115 K C 2.196 178.743 176.600 -0.088 0.000 1.050 115 K CA 1.308 57.569 56.287 -0.044 0.000 0.938 115 K CB -0.091 32.408 32.500 -0.003 0.000 0.718 115 K HN 0.223 nan 8.250 nan 0.000 0.442 116 I N 1.180 121.648 120.570 -0.169 0.000 2.252 116 I HA -0.258 3.899 4.170 -0.021 0.000 0.245 116 I C 2.613 178.664 176.117 -0.111 0.000 1.102 116 I CA 1.550 62.741 61.300 -0.181 0.000 1.385 116 I CB -0.541 37.274 38.000 -0.309 0.000 1.064 116 I HN 0.289 nan 8.210 nan 0.000 0.414 117 T N -2.866 111.631 114.554 -0.096 0.000 2.904 117 T HA -0.140 4.197 4.350 -0.021 0.000 0.267 117 T C 2.013 176.685 174.700 -0.046 0.000 1.059 117 T CA 1.321 63.383 62.100 -0.063 0.000 1.137 117 T CB -0.392 68.444 68.868 -0.052 0.000 0.879 117 T HN 0.253 nan 8.240 nan 0.000 0.467 118 S N 1.375 117.049 115.700 -0.043 0.000 2.356 118 S HA -0.157 4.300 4.470 -0.021 0.000 0.223 118 S C 1.811 176.394 174.600 -0.028 0.000 1.032 118 S CA 1.451 59.634 58.200 -0.029 0.000 1.005 118 S CB -0.838 62.349 63.200 -0.022 0.000 0.867 118 S HN 0.493 nan 8.310 nan 0.000 0.449 119 D N 1.200 121.579 120.400 -0.035 0.000 2.117 119 D HA -0.047 4.581 4.640 -0.021 0.000 0.197 119 D C 1.924 178.207 176.300 -0.028 0.000 0.987 119 D CA 0.956 54.938 54.000 -0.029 0.000 0.829 119 D CB -0.409 40.371 40.800 -0.034 0.000 0.961 119 D HN 0.391 nan 8.370 nan 0.000 0.460 120 L N -0.231 120.970 121.223 -0.035 0.000 2.141 120 L HA 0.070 4.397 4.340 -0.021 0.000 0.209 120 L C 1.259 178.114 176.870 -0.025 0.000 1.094 120 L CA 0.766 55.587 54.840 -0.030 0.000 0.763 120 L CB -0.521 41.516 42.059 -0.036 0.000 0.908 120 L HN 0.141 nan 8.230 nan 0.000 0.437 121 G N -0.542 108.242 108.800 -0.026 0.000 2.690 121 G HA2 -0.217 3.730 3.960 -0.021 0.000 0.686 121 G HA3 -0.217 3.730 3.960 -0.021 0.000 0.686 121 G C 0.231 175.115 174.900 -0.025 0.000 1.277 121 G CA -0.011 45.075 45.100 -0.022 0.000 0.799 121 G HN 0.045 nan 8.290 nan 0.000 0.613 122 K N 0.079 120.465 120.400 -0.023 0.000 2.009 122 K HA -0.149 4.158 4.320 -0.021 0.000 0.210 122 K C 2.237 178.819 176.600 -0.031 0.000 1.049 122 K CA 2.164 58.436 56.287 -0.025 0.000 0.929 122 K CB -0.205 32.283 32.500 -0.021 0.000 0.714 122 K HN 0.675 nan 8.250 nan 0.000 0.440 123 E N 0.705 120.888 120.200 -0.029 0.000 2.031 123 E HA -0.251 4.086 4.350 -0.021 0.000 0.193 123 E C 2.093 178.667 176.600 -0.043 0.000 0.994 123 E CA 1.545 57.924 56.400 -0.034 0.000 0.800 123 E CB 0.003 29.687 29.700 -0.026 0.000 0.752 123 E HN 0.210 nan 8.360 nan 0.000 0.447 124 K N -0.017 120.363 120.400 -0.034 0.000 2.057 124 K HA -0.086 4.221 4.320 -0.021 0.000 0.206 124 K C 2.254 178.829 176.600 -0.043 0.000 1.050 124 K CA 1.494 57.761 56.287 -0.033 0.000 0.935 124 K CB -0.007 32.481 32.500 -0.019 0.000 0.715 124 K HN -0.005 nan 8.250 nan 0.000 0.439 125 S N 0.460 116.135 115.700 -0.041 0.000 2.370 125 S HA -0.128 4.329 4.470 -0.021 0.000 0.226 125 S C 1.971 176.537 174.600 -0.057 0.000 1.033 125 S CA 1.558 59.732 58.200 -0.044 0.000 1.011 125 S CB -0.223 62.953 63.200 -0.039 0.000 0.852 125 S HN 0.315 nan 8.310 nan 0.000 0.457 126 S N 1.275 116.937 115.700 -0.064 0.000 2.356 126 S HA -0.083 4.374 4.470 -0.021 0.000 0.223 126 S C 1.919 176.438 174.600 -0.136 0.000 1.032 126 S CA 1.270 59.422 58.200 -0.081 0.000 1.005 126 S CB -0.235 62.923 63.200 -0.070 0.000 0.867 126 S HN 0.366 nan 8.310 nan 0.000 0.449 127 K N 1.067 121.368 120.400 -0.166 0.000 2.032 127 K HA 0.022 4.329 4.320 -0.021 0.000 0.209 127 K C 1.873 178.228 176.600 -0.408 0.000 1.048 127 K CA 1.240 57.336 56.287 -0.318 0.000 0.927 127 K CB -0.338 32.018 32.500 -0.239 0.000 0.712 127 K HN 0.311 nan 8.250 nan 0.000 0.441 128 I N 0.155 120.631 120.570 -0.156 0.000 2.252 128 I HA -0.244 3.913 4.170 -0.021 0.000 0.245 128 I C 2.013 178.120 176.117 -0.016 0.000 1.102 128 I CA 0.515 61.807 61.300 -0.013 0.000 1.385 128 I CB -0.146 37.868 38.000 0.024 0.000 1.064 128 I HN 0.134 nan 8.210 nan 0.000 0.414 129 L N 0.824 122.014 121.223 -0.055 0.000 2.046 129 L HA -0.238 4.089 4.340 -0.021 0.000 0.208 129 L C 1.959 178.806 176.870 -0.038 0.000 1.077 129 L CA 1.984 56.804 54.840 -0.033 0.000 0.747 129 L CB -0.895 41.142 42.059 -0.037 0.000 0.896 129 L HN 0.194 nan 8.230 nan 0.000 0.432 130 D N -1.463 118.870 120.400 -0.111 0.000 2.123 130 D HA -0.230 4.397 4.640 -0.021 0.000 0.196 130 D C 2.138 178.431 176.300 -0.013 0.000 0.992 130 D CA 1.399 55.334 54.000 -0.108 0.000 0.833 130 D CB -0.237 40.442 40.800 -0.202 0.000 0.954 130 D HN 0.336 nan 8.370 nan 0.000 0.455 131 Y N 0.830 121.138 120.300 0.014 0.000 2.181 131 Y HA -0.052 4.485 4.550 -0.022 0.000 0.288 131 Y C 2.500 178.423 175.900 0.037 0.000 1.146 131 Y CA 0.307 58.424 58.100 0.028 0.000 1.164 131 Y CB -0.880 37.597 38.460 0.029 0.000 0.982 131 Y HN -0.022 nan 8.280 nan 0.000 0.515 132 L N -0.401 120.933 121.223 0.186 0.000 2.093 132 L HA -0.217 4.110 4.340 -0.021 0.000 0.208 132 L C 2.293 179.209 176.870 0.077 0.000 1.085 132 L CA 1.365 56.274 54.840 0.115 0.000 0.755 132 L CB -0.474 41.629 42.059 0.072 0.000 0.904 132 L HN 0.108 nan 8.230 nan 0.000 0.435 133 K N 0.000 120.436 120.400 0.059 0.000 2.057 133 K HA -0.182 4.125 4.320 -0.021 0.000 0.207 133 K C 2.034 178.662 176.600 0.047 0.000 1.049 133 K CA 1.382 57.691 56.287 0.037 0.000 0.931 133 K CB -0.085 32.427 32.500 0.020 0.000 0.714 133 K HN 0.327 nan 8.250 nan 0.000 0.440 134 E N 0.834 121.082 120.200 0.079 0.000 2.058 134 E HA -0.203 4.134 4.350 -0.021 0.000 0.194 134 E C 2.131 178.769 176.600 0.063 0.000 0.997 134 E CA 1.001 57.449 56.400 0.080 0.000 0.801 134 E CB -0.116 29.660 29.700 0.128 0.000 0.746 134 E HN 0.230 nan 8.360 nan 0.000 0.450 135 L N 1.051 122.325 121.223 0.085 0.000 1.989 135 L HA -0.247 4.080 4.340 -0.021 0.000 0.211 135 L C 2.713 179.596 176.870 0.022 0.000 1.071 135 L CA 1.436 56.314 54.840 0.063 0.000 0.749 135 L CB -0.308 41.822 42.059 0.119 0.000 0.890 135 L HN 0.077 nan 8.230 nan 0.000 0.431 136 K N -0.253 120.159 120.400 0.018 0.000 2.063 136 K HA -0.186 4.121 4.320 -0.021 0.000 0.208 136 K C 1.967 178.551 176.600 -0.026 0.000 1.048 136 K CA 1.540 57.815 56.287 -0.019 0.000 0.928 136 K CB -0.356 32.133 32.500 -0.019 0.000 0.713 136 K HN 0.387 nan 8.250 nan 0.000 0.442 137 G N 0.465 109.262 108.800 -0.005 0.000 2.446 137 G HA2 -0.224 3.723 3.960 -0.021 0.000 0.217 137 G HA3 -0.224 3.723 3.960 -0.021 0.000 0.217 137 G C 1.470 176.368 174.900 -0.002 0.000 1.168 137 G CA 1.082 46.181 45.100 -0.001 0.000 0.771 137 G HN 0.220 nan 8.290 nan 0.000 0.551 138 V N 0.910 120.823 119.914 -0.003 0.000 2.427 138 V HA -0.164 3.943 4.120 -0.021 0.000 0.248 138 V C 2.867 178.955 176.094 -0.010 0.000 1.051 138 V CA 1.906 64.201 62.300 -0.008 0.000 1.048 138 V CB -0.417 31.393 31.823 -0.021 0.000 0.666 138 V HN 0.354 nan 8.190 nan 0.000 0.456 139 M N -0.467 119.119 119.600 -0.023 0.000 2.086 139 M HA -0.197 4.270 4.480 -0.021 0.000 0.261 139 M C 2.266 178.561 176.300 -0.008 0.000 1.067 139 M CA 1.864 57.148 55.300 -0.026 0.000 1.116 139 M CB -0.515 32.040 32.600 -0.075 0.000 1.348 139 M HN 0.344 nan 8.290 nan 0.000 0.407 140 E N -0.037 120.143 120.200 -0.035 0.000 2.130 140 E HA -0.253 4.084 4.350 -0.021 0.000 0.196 140 E C 2.043 178.682 176.600 0.066 0.000 0.998 140 E CA 1.141 57.541 56.400 -0.000 0.000 0.806 140 E CB -0.238 29.450 29.700 -0.020 0.000 0.738 140 E HN 0.382 nan 8.360 nan 0.000 0.459 141 R N 0.674 121.199 120.500 0.042 0.000 2.189 141 R HA -0.093 4.234 4.340 -0.021 0.000 0.223 141 R C 0.781 177.115 176.300 0.056 0.000 1.092 141 R CA 1.431 57.556 56.100 0.041 0.000 0.989 141 R CB 0.067 30.380 30.300 0.021 0.000 0.876 141 R HN 0.108 nan 8.270 nan 0.000 0.457 142 N N -1.115 117.632 118.700 0.078 0.000 2.184 142 N HA 0.023 4.750 4.740 -0.021 0.000 0.206 142 N C 0.319 175.916 175.510 0.145 0.000 1.151 142 N CA -0.206 52.893 53.050 0.082 0.000 0.878 142 N CB 0.267 38.785 38.487 0.051 0.000 1.014 142 N HN 0.041 nan 8.380 nan 0.000 0.512 143 F N 1.553 121.494 119.950 -0.014 0.000 2.604 143 F HA 0.018 4.533 4.527 -0.021 0.000 0.298 143 F C 2.101 177.894 175.800 -0.011 0.000 1.131 143 F CA 0.529 58.521 58.000 -0.013 0.000 1.457 143 F CB -0.150 38.842 39.000 -0.012 0.000 1.095 143 F HN 0.012 nan 8.300 nan 0.000 0.574 144 S N -0.957 114.742 115.700 -0.002 0.000 2.527 144 S HA -0.055 4.402 4.470 -0.021 0.000 0.222 144 S C 1.041 175.578 174.600 -0.106 0.000 0.985 144 S CA -0.301 57.844 58.200 -0.092 0.000 0.921 144 S CB -0.535 62.652 63.200 -0.022 0.000 0.772 144 S HN 0.322 nan 8.310 nan 0.000 0.529 145 K N 1.878 122.231 120.400 -0.077 0.000 2.412 145 K HA 0.081 4.388 4.320 -0.021 0.000 0.281 145 K C 0.154 176.701 176.600 -0.088 0.000 1.027 145 K CA -0.122 56.128 56.287 -0.061 0.000 0.989 145 K CB 0.375 32.856 32.500 -0.031 0.000 0.935 145 K HN 0.238 nan 8.250 nan 0.000 0.475 146 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 146 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 146 Q CA 0.000 55.761 55.803 -0.071 0.000 1.022 146 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481