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 1to9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFSEECRSAA AEWWEGSFVH PFVQGIGDGT LPIDRFKYYV LQDSYYLTHF DATA SEQUENCE AKVQSFGAAY AKDLYTTGRX ASHAQGTYEA EXALHREFAE LLEISEEERK DATA SEQUENCE AFKPSPTAYS YTSHXYRSVL SGNFAEILAA LLPCYWLYYE VGEKLLHCDP DATA SEQUENCE GHPIYQKWIG TYGGDWFRQQ VEEQINRFDE LAENSTEEVR AKXKENFVIS DATA SEQUENCE SYYEYQFWGX AYRKEGWSDS AIKEV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.678 176.600 0.129 0.000 0.988 2 K CA 0.000 56.344 56.287 0.095 0.000 0.838 2 K CB 0.000 32.532 32.500 0.054 0.000 1.064 3 F N 1.725 121.714 119.950 0.065 0.000 2.374 3 F HA -0.125 4.381 4.527 -0.034 0.000 0.291 3 F C 2.262 178.111 175.800 0.082 0.000 1.084 3 F CA 1.894 59.950 58.000 0.093 0.000 1.413 3 F CB 0.299 39.384 39.000 0.142 0.000 1.099 3 F HN 0.665 nan 8.300 nan 0.000 0.534 4 S N 0.122 115.908 115.700 0.142 0.000 2.359 4 S HA -0.319 4.127 4.470 -0.040 0.000 0.223 4 S C 2.124 176.593 174.600 -0.220 0.000 1.039 4 S CA 1.539 59.578 58.200 -0.268 0.000 1.042 4 S CB -1.112 61.898 63.200 -0.317 0.000 0.915 4 S HN 0.641 nan 8.310 nan 0.000 0.439 5 E N 1.833 121.991 120.200 -0.070 0.000 2.110 5 E HA -0.264 4.062 4.350 -0.040 0.000 0.193 5 E C 2.086 178.584 176.600 -0.169 0.000 0.988 5 E CA 1.657 58.037 56.400 -0.033 0.000 0.804 5 E CB -0.446 29.256 29.700 0.003 0.000 0.745 5 E HN 0.857 nan 8.360 nan 0.000 0.458 6 E N -0.217 119.835 120.200 -0.246 0.000 2.153 6 E HA -0.158 4.167 4.350 -0.040 0.000 0.194 6 E C 2.041 178.410 176.600 -0.385 0.000 0.988 6 E CA 1.331 57.549 56.400 -0.303 0.000 0.811 6 E CB -0.084 29.392 29.700 -0.373 0.000 0.746 6 E HN 0.354 nan 8.360 nan 0.000 0.466 7 C N 0.302 119.268 119.300 -0.558 0.000 2.457 7 C HA 0.048 4.484 4.460 -0.040 0.000 0.278 7 C C 2.716 177.477 174.990 -0.382 0.000 1.309 7 C CA 0.623 59.274 59.018 -0.613 0.000 1.735 7 C CB -0.962 26.040 27.740 -1.231 0.000 1.992 7 C HN 0.465 nan 8.230 nan 0.000 0.493 8 R N 1.069 121.302 120.500 -0.445 0.000 2.148 8 R HA -0.095 4.221 4.340 -0.040 0.000 0.227 8 R C 2.105 178.145 176.300 -0.433 0.000 1.103 8 R CA 1.494 57.243 56.100 -0.585 0.000 0.983 8 R CB -0.142 29.538 30.300 -1.033 0.000 0.874 8 R HN 0.451 nan 8.270 nan 0.000 0.451 9 S N 0.722 116.254 115.700 -0.280 0.000 2.343 9 S HA -0.162 4.284 4.470 -0.040 0.000 0.219 9 S C 2.043 176.566 174.600 -0.128 0.000 1.033 9 S CA 1.317 59.404 58.200 -0.189 0.000 1.014 9 S CB -0.365 62.749 63.200 -0.143 0.000 0.915 9 S HN 0.565 nan 8.310 nan 0.000 0.435 10 A N 1.202 123.973 122.820 -0.081 0.000 1.986 10 A HA 0.064 4.360 4.320 -0.040 0.000 0.220 10 A C 2.030 179.696 177.584 0.137 0.000 1.171 10 A CA 1.711 53.759 52.037 0.018 0.000 0.640 10 A CB -0.732 18.292 19.000 0.040 0.000 0.811 10 A HN 0.545 nan 8.150 nan 0.000 0.451 11 A N -1.018 121.903 122.820 0.170 0.000 2.337 11 A HA 0.581 4.877 4.320 -0.040 0.000 0.227 11 A C 1.978 179.696 177.584 0.224 0.000 1.259 11 A CA 1.013 53.300 52.037 0.417 0.000 0.870 11 A CB -0.658 18.679 19.000 0.562 0.000 0.927 11 A HN 0.835 nan 8.150 nan 0.000 0.497 12 A N 0.646 123.424 122.820 -0.069 0.000 1.883 12 A HA -0.228 4.068 4.320 -0.040 0.000 0.217 12 A C 1.929 179.383 177.584 -0.217 0.000 1.186 12 A CA 1.801 53.748 52.037 -0.150 0.000 0.624 12 A CB -0.571 18.325 19.000 -0.174 0.000 0.822 12 A HN 0.672 nan 8.150 nan 0.000 0.444 13 E N -1.140 118.784 120.200 -0.459 0.000 2.136 13 E HA -0.255 4.071 4.350 -0.040 0.000 0.202 13 E C 1.781 177.925 176.600 -0.761 0.000 1.019 13 E CA 1.868 57.822 56.400 -0.745 0.000 0.819 13 E CB -0.230 28.729 29.700 -1.234 0.000 0.739 13 E HN 0.826 nan 8.360 nan 0.000 0.458 14 W N -0.977 120.218 121.300 -0.176 0.000 2.494 14 W HA -0.028 4.610 4.660 -0.038 0.000 0.286 14 W C 1.757 178.165 176.519 -0.185 0.000 1.218 14 W CA -0.144 57.051 57.345 -0.251 0.000 1.313 14 W CB -1.084 28.321 29.460 -0.091 0.000 1.105 14 W HN 0.256 nan 8.180 nan 0.000 0.561 15 W N 1.081 122.257 121.300 -0.207 0.000 2.378 15 W HA -0.153 4.481 4.660 -0.044 0.000 0.313 15 W C 2.426 178.296 176.519 -1.081 0.000 1.197 15 W CA 1.459 58.498 57.345 -0.510 0.000 1.304 15 W CB -1.201 28.028 29.460 -0.384 0.000 1.148 15 W HN -0.206 nan 8.180 nan 0.000 0.494 16 E N -0.275 119.656 120.200 -0.448 0.000 2.110 16 E HA -0.104 4.221 4.350 -0.040 0.000 0.193 16 E C 2.428 178.826 176.600 -0.337 0.000 0.988 16 E CA 1.752 57.907 56.400 -0.408 0.000 0.804 16 E CB -0.974 28.627 29.700 -0.164 0.000 0.745 16 E HN 0.146 nan 8.360 nan 0.000 0.458 17 G N -0.813 107.798 108.800 -0.315 0.000 2.448 17 G HA2 -0.170 3.766 3.960 -0.040 0.000 0.218 17 G HA3 -0.170 3.766 3.960 -0.040 0.000 0.218 17 G C 1.724 176.686 174.900 0.102 0.000 1.135 17 G CA 0.812 45.806 45.100 -0.178 0.000 0.784 17 G HN 0.258 nan 8.290 nan 0.000 0.543 18 S N 0.675 116.377 115.700 0.004 0.000 2.368 18 S HA -0.020 4.425 4.470 -0.040 0.000 0.224 18 S C 1.952 176.501 174.600 -0.085 0.000 1.029 18 S CA 0.765 58.981 58.200 0.027 0.000 0.988 18 S CB -0.443 62.791 63.200 0.057 0.000 0.838 18 S HN 0.487 nan 8.310 nan 0.000 0.462 19 F N 1.433 121.361 119.950 -0.038 0.000 2.095 19 F HA -0.120 4.383 4.527 -0.040 0.000 0.298 19 F C 2.308 178.044 175.800 -0.106 0.000 1.104 19 F CA 0.948 58.893 58.000 -0.091 0.000 1.232 19 F CB -0.471 38.504 39.000 -0.043 0.000 0.987 19 F HN 0.167 nan 8.300 nan 0.000 0.475 20 V N -2.613 117.368 119.914 0.112 0.000 3.633 20 V HA 0.083 4.179 4.120 -0.040 0.000 0.283 20 V C 0.726 176.800 176.094 -0.033 0.000 1.305 20 V CA -0.044 62.267 62.300 0.019 0.000 1.153 20 V CB -1.406 30.420 31.823 0.005 0.000 0.950 20 V HN 0.261 nan 8.190 nan 0.000 0.432 21 H N 3.230 122.228 119.070 -0.119 0.000 2.964 21 H HA 0.203 4.735 4.556 -0.040 0.000 0.328 21 H C -1.662 173.510 175.328 -0.259 0.000 1.030 21 H CA -1.331 54.616 56.048 -0.168 0.000 1.445 21 H CB 2.007 31.644 29.762 -0.209 0.000 1.449 21 H HN 0.196 nan 8.280 nan 0.000 0.581 22 P HA -0.166 nan 4.420 nan 0.000 0.226 22 P C 1.205 178.420 177.300 -0.141 0.000 1.146 22 P CA 0.921 63.757 63.100 -0.441 0.000 0.773 22 P CB -0.212 30.992 31.700 -0.826 0.000 0.772 23 F N -0.054 119.925 119.950 0.048 0.000 2.387 23 F HA -0.029 4.474 4.527 -0.039 0.000 0.294 23 F C 2.006 177.682 175.800 -0.206 0.000 1.093 23 F CA 0.701 58.770 58.000 0.115 0.000 1.420 23 F CB -0.330 38.803 39.000 0.222 0.000 1.086 23 F HN -0.339 nan 8.300 nan 0.000 0.531 24 V N 0.688 120.495 119.914 -0.178 0.000 2.323 24 V HA -0.245 3.851 4.120 -0.040 0.000 0.244 24 V C 2.384 178.300 176.094 -0.297 0.000 1.041 24 V CA 1.781 63.854 62.300 -0.378 0.000 1.025 24 V CB -0.697 30.850 31.823 -0.460 0.000 0.656 24 V HN 0.304 nan 8.190 nan 0.000 0.451 25 Q N 0.530 120.202 119.800 -0.213 0.000 2.084 25 Q HA -0.147 4.169 4.340 -0.040 0.000 0.202 25 Q C 2.412 178.272 176.000 -0.233 0.000 0.978 25 Q CA 1.923 57.617 55.803 -0.181 0.000 0.844 25 Q CB -0.980 27.680 28.738 -0.129 0.000 0.898 25 Q HN 0.663 nan 8.270 nan 0.000 0.426 26 G N 0.837 109.478 108.800 -0.265 0.000 2.448 26 G HA2 -0.167 3.769 3.960 -0.040 0.000 0.219 26 G HA3 -0.167 3.769 3.960 -0.040 0.000 0.219 26 G C 1.533 176.049 174.900 -0.641 0.000 1.127 26 G CA 0.323 45.225 45.100 -0.330 0.000 0.766 26 G HN 0.249 nan 8.290 nan 0.000 0.552 27 I N 0.687 120.788 120.570 -0.782 0.000 2.339 27 I HA 0.009 4.155 4.170 -0.040 0.000 0.245 27 I C 2.987 178.761 176.117 -0.572 0.000 1.096 27 I CA 0.909 61.572 61.300 -1.062 0.000 1.408 27 I CB -0.262 37.246 38.000 -0.821 0.000 1.092 27 I HN 0.246 nan 8.210 nan 0.000 0.423 28 G N 0.026 108.629 108.800 -0.328 0.000 2.471 28 G HA2 -0.184 3.752 3.960 -0.040 0.000 0.219 28 G HA3 -0.184 3.752 3.960 -0.040 0.000 0.219 28 G C 1.031 175.851 174.900 -0.133 0.000 1.125 28 G CA 0.687 45.685 45.100 -0.170 0.000 0.775 28 G HN 0.312 nan 8.290 nan 0.000 0.548 29 D N -0.177 120.119 120.400 -0.173 0.000 2.379 29 D HA 0.143 4.758 4.640 -0.040 0.000 0.208 29 D C 2.035 178.293 176.300 -0.070 0.000 1.065 29 D CA 0.694 54.634 54.000 -0.100 0.000 0.848 29 D CB 0.030 40.777 40.800 -0.088 0.000 0.949 29 D HN 0.296 nan 8.370 nan 0.000 0.509 30 G N 1.543 110.219 108.800 -0.207 0.000 2.212 30 G HA2 -0.364 3.572 3.960 -0.040 0.000 0.267 30 G HA3 -0.364 3.572 3.960 -0.040 0.000 0.267 30 G C 1.228 176.215 174.900 0.146 0.000 1.002 30 G CA 1.409 46.552 45.100 0.072 0.000 0.729 30 G HN 0.433 nan 8.290 nan 0.000 0.517 31 T N -2.426 112.099 114.554 -0.050 0.000 3.100 31 T HA 0.414 4.740 4.350 -0.040 0.000 0.253 31 T C 1.162 175.859 174.700 -0.006 0.000 1.118 31 T CA 0.507 62.607 62.100 0.001 0.000 1.058 31 T CB 0.439 69.292 68.868 -0.026 0.000 0.953 31 T HN 0.646 nan 8.240 nan 0.000 0.515 32 L N 4.164 125.335 121.223 -0.087 0.000 2.477 32 L HA 0.311 4.627 4.340 -0.040 0.000 0.272 32 L C -2.282 174.628 176.870 0.067 0.000 1.157 32 L CA -1.937 52.838 54.840 -0.108 0.000 0.889 32 L CB 0.101 41.908 42.059 -0.419 0.000 1.158 32 L HN -0.041 nan 8.230 nan 0.000 0.473 33 P HA -0.070 nan 4.420 nan 0.000 0.262 33 P C 0.715 178.097 177.300 0.136 0.000 1.182 33 P CA 0.076 63.212 63.100 0.059 0.000 0.761 33 P CB 0.577 32.272 31.700 -0.009 0.000 0.795 34 I N 3.154 123.817 120.570 0.154 0.000 2.756 34 I HA -0.178 3.967 4.170 -0.040 0.000 0.262 34 I C 1.694 177.938 176.117 0.211 0.000 1.225 34 I CA 1.151 62.567 61.300 0.194 0.000 1.472 34 I CB -0.663 37.423 38.000 0.143 0.000 1.094 34 I HN 0.370 nan 8.210 nan 0.000 0.454 35 D N -0.050 120.439 120.400 0.149 0.000 2.178 35 D HA -0.231 4.384 4.640 -0.040 0.000 0.202 35 D C 1.998 178.408 176.300 0.183 0.000 0.974 35 D CA 1.027 55.110 54.000 0.140 0.000 0.841 35 D CB -0.336 40.511 40.800 0.078 0.000 0.953 35 D HN 0.375 nan 8.370 nan 0.000 0.478 36 R N -0.445 120.170 120.500 0.192 0.000 2.066 36 R HA 0.052 4.368 4.340 -0.040 0.000 0.224 36 R C 2.387 178.965 176.300 0.465 0.000 1.122 36 R CA 0.690 56.943 56.100 0.255 0.000 0.974 36 R CB -0.617 29.797 30.300 0.189 0.000 0.871 36 R HN 0.150 nan 8.270 nan 0.000 0.435 37 F N 2.594 122.719 119.950 0.292 0.000 2.250 37 F HA -0.210 4.293 4.527 -0.040 0.000 0.301 37 F C 2.290 178.274 175.800 0.306 0.000 1.077 37 F CA 1.467 59.646 58.000 0.299 0.000 1.348 37 F CB 0.095 39.192 39.000 0.163 0.000 1.040 37 F HN -0.149 nan 8.300 nan 0.000 0.509 38 K N -0.611 119.905 120.400 0.194 0.000 2.044 38 K HA -0.240 4.055 4.320 -0.040 0.000 0.204 38 K C 2.228 178.903 176.600 0.125 0.000 1.049 38 K CA 1.477 57.822 56.287 0.095 0.000 0.945 38 K CB -0.827 31.780 32.500 0.178 0.000 0.724 38 K HN 0.406 nan 8.250 nan 0.000 0.440 39 Y N 0.783 121.136 120.300 0.087 0.000 2.151 39 Y HA -0.357 4.169 4.550 -0.040 0.000 0.284 39 Y C 2.125 178.047 175.900 0.036 0.000 1.166 39 Y CA 2.131 60.275 58.100 0.074 0.000 1.163 39 Y CB -0.748 37.752 38.460 0.067 0.000 0.974 39 Y HN 0.241 nan 8.280 nan 0.000 0.511 40 Y N 0.103 120.475 120.300 0.119 0.000 2.053 40 Y HA -0.320 4.206 4.550 -0.040 0.000 0.277 40 Y C 2.433 178.258 175.900 -0.126 0.000 1.159 40 Y CA 2.578 60.644 58.100 -0.057 0.000 1.125 40 Y CB -0.904 37.548 38.460 -0.012 0.000 0.969 40 Y HN -0.015 nan 8.280 nan 0.000 0.492 41 V N 0.606 120.538 119.914 0.030 0.000 2.392 41 V HA -0.345 3.751 4.120 -0.040 0.000 0.249 41 V C 2.488 178.542 176.094 -0.068 0.000 1.059 41 V CA 2.051 64.339 62.300 -0.020 0.000 1.051 41 V CB -0.765 30.988 31.823 -0.116 0.000 0.658 41 V HN 0.486 nan 8.190 nan 0.000 0.455 42 L N -0.767 120.386 121.223 -0.117 0.000 2.056 42 L HA -0.151 4.165 4.340 -0.040 0.000 0.207 42 L C 2.787 179.525 176.870 -0.220 0.000 1.078 42 L CA 1.348 56.064 54.840 -0.207 0.000 0.749 42 L CB -0.519 41.446 42.059 -0.157 0.000 0.901 42 L HN 0.338 nan 8.230 nan 0.000 0.433 43 Q N -0.506 119.197 119.800 -0.161 0.000 2.083 43 Q HA -0.229 4.087 4.340 -0.040 0.000 0.198 43 Q C 1.695 177.783 176.000 0.147 0.000 0.969 43 Q CA 1.534 57.326 55.803 -0.018 0.000 0.838 43 Q CB -0.308 28.208 28.738 -0.371 0.000 0.900 43 Q HN 0.437 nan 8.270 nan 0.000 0.436 44 D N 0.334 120.704 120.400 -0.051 0.000 2.218 44 D HA -0.117 4.499 4.640 -0.040 0.000 0.204 44 D C 1.978 178.333 176.300 0.092 0.000 0.976 44 D CA 1.250 55.235 54.000 -0.026 0.000 0.853 44 D CB 0.088 40.745 40.800 -0.239 0.000 0.939 44 D HN 0.138 nan 8.370 nan 0.000 0.481 45 S N -1.357 114.371 115.700 0.048 0.000 2.371 45 S HA -0.212 4.234 4.470 -0.040 0.000 0.224 45 S C 2.129 176.759 174.600 0.050 0.000 1.029 45 S CA 0.823 59.036 58.200 0.021 0.000 0.978 45 S CB -0.759 62.410 63.200 -0.052 0.000 0.833 45 S HN 0.493 nan 8.310 nan 0.000 0.466 46 Y N 0.705 121.005 120.300 -0.000 0.000 2.181 46 Y HA -0.156 4.371 4.550 -0.039 0.000 0.288 46 Y C 2.170 178.189 175.900 0.197 0.000 1.146 46 Y CA 1.951 60.136 58.100 0.140 0.000 1.164 46 Y CB -0.833 37.852 38.460 0.375 0.000 0.982 46 Y HN 0.458 nan 8.280 nan 0.000 0.515 47 Y N 0.485 120.893 120.300 0.179 0.000 2.145 47 Y HA -0.260 4.266 4.550 -0.040 0.000 0.286 47 Y C 2.071 177.868 175.900 -0.172 0.000 1.145 47 Y CA 2.029 60.109 58.100 -0.033 0.000 1.148 47 Y CB -0.641 37.722 38.460 -0.161 0.000 0.981 47 Y HN 0.174 nan 8.280 nan 0.000 0.507 48 L N -0.665 120.462 121.223 -0.160 0.000 2.079 48 L HA -0.263 4.053 4.340 -0.040 0.000 0.210 48 L C 2.321 179.059 176.870 -0.221 0.000 1.081 48 L CA 1.886 56.600 54.840 -0.210 0.000 0.752 48 L CB -0.971 41.056 42.059 -0.053 0.000 0.896 48 L HN 0.263 nan 8.230 nan 0.000 0.433 49 T N -1.807 112.588 114.554 -0.264 0.000 2.720 49 T HA -0.228 4.098 4.350 -0.040 0.000 0.268 49 T C 1.637 176.050 174.700 -0.479 0.000 1.037 49 T CA 1.668 63.553 62.100 -0.358 0.000 1.144 49 T CB -0.287 68.295 68.868 -0.477 0.000 0.864 49 T HN 0.479 nan 8.240 nan 0.000 0.444 50 H N -0.890 117.969 119.070 -0.351 0.000 2.448 50 H HA 0.222 4.754 4.556 -0.041 0.000 0.292 50 H C 1.752 176.801 175.328 -0.464 0.000 1.035 50 H CA 0.530 56.358 56.048 -0.366 0.000 1.349 50 H CB -0.176 29.333 29.762 -0.421 0.000 1.425 50 H HN 0.227 nan 8.280 nan 0.000 0.539 51 F N 1.559 121.121 119.950 -0.647 0.000 2.161 51 F HA -0.233 4.272 4.527 -0.036 0.000 0.300 51 F C 2.372 177.959 175.800 -0.354 0.000 1.089 51 F CA 1.212 58.832 58.000 -0.633 0.000 1.282 51 F CB -0.364 38.154 39.000 -0.802 0.000 1.010 51 F HN 0.157 nan 8.300 nan 0.000 0.485 52 A N -0.252 122.442 122.820 -0.211 0.000 1.929 52 A HA -0.133 4.163 4.320 -0.040 0.000 0.216 52 A C 2.209 179.683 177.584 -0.183 0.000 1.176 52 A CA 1.460 53.395 52.037 -0.170 0.000 0.628 52 A CB -0.534 18.432 19.000 -0.057 0.000 0.816 52 A HN 0.404 nan 8.150 nan 0.000 0.444 53 K N -0.314 119.991 120.400 -0.159 0.000 2.057 53 K HA -0.072 4.224 4.320 -0.040 0.000 0.207 53 K C 1.738 178.314 176.600 -0.039 0.000 1.049 53 K CA 1.469 57.700 56.287 -0.093 0.000 0.931 53 K CB -0.310 32.234 32.500 0.073 0.000 0.714 53 K HN 0.285 nan 8.250 nan 0.000 0.440 54 V N 1.451 121.297 119.914 -0.113 0.000 2.515 54 V HA -0.226 3.870 4.120 -0.040 0.000 0.250 54 V C 2.155 178.189 176.094 -0.100 0.000 1.058 54 V CA 1.564 63.828 62.300 -0.059 0.000 1.064 54 V CB -0.444 31.153 31.823 -0.377 0.000 0.675 54 V HN 0.325 nan 8.190 nan 0.000 0.461 55 Q N -0.082 119.554 119.800 -0.273 0.000 2.119 55 Q HA -0.155 4.161 4.340 -0.040 0.000 0.201 55 Q C 2.491 178.460 176.000 -0.052 0.000 0.972 55 Q CA 1.882 57.565 55.803 -0.201 0.000 0.847 55 Q CB -0.176 28.409 28.738 -0.255 0.000 0.903 55 Q HN 0.635 nan 8.270 nan 0.000 0.433 56 S N 0.234 115.882 115.700 -0.086 0.000 2.399 56 S HA -0.109 4.337 4.470 -0.040 0.000 0.231 56 S C 1.467 176.043 174.600 -0.041 0.000 1.022 56 S CA 0.850 58.989 58.200 -0.102 0.000 0.983 56 S CB -0.231 62.849 63.200 -0.200 0.000 0.803 56 S HN 0.258 nan 8.310 nan 0.000 0.480 57 F N 2.257 122.224 119.950 0.028 0.000 2.186 57 F HA 0.045 4.554 4.527 -0.030 0.000 0.299 57 F C 2.586 178.522 175.800 0.228 0.000 1.090 57 F CA 0.637 58.713 58.000 0.127 0.000 1.307 57 F CB -1.239 37.853 39.000 0.153 0.000 1.019 57 F HN 0.273 nan 8.300 nan 0.000 0.489 58 G N -0.542 108.467 108.800 0.348 0.000 2.446 58 G HA2 -0.246 3.690 3.960 -0.040 0.000 0.217 58 G HA3 -0.246 3.690 3.960 -0.040 0.000 0.217 58 G C 1.918 177.063 174.900 0.407 0.000 1.168 58 G CA 0.949 46.273 45.100 0.373 0.000 0.771 58 G HN 0.465 nan 8.290 nan 0.000 0.551 59 A N 1.100 124.034 122.820 0.189 0.000 1.933 59 A HA 0.287 4.583 4.320 -0.040 0.000 0.218 59 A C 2.763 180.352 177.584 0.007 0.000 1.175 59 A CA 2.158 54.228 52.037 0.056 0.000 0.628 59 A CB -0.704 18.282 19.000 -0.024 0.000 0.814 59 A HN 0.856 nan 8.150 nan 0.000 0.444 60 A N -2.300 120.527 122.820 0.012 0.000 2.121 60 A HA 0.018 4.314 4.320 -0.040 0.000 0.218 60 A C 1.761 179.206 177.584 -0.231 0.000 1.154 60 A CA 1.265 53.228 52.037 -0.123 0.000 0.679 60 A CB -0.548 18.357 19.000 -0.159 0.000 0.795 60 A HN 0.590 nan 8.150 nan 0.000 0.458 61 Y N -0.792 119.574 120.300 0.109 0.000 2.449 61 Y HA 0.486 5.038 4.550 0.003 0.000 0.254 61 Y C 1.525 177.413 175.900 -0.020 0.000 1.140 61 Y CA -0.437 57.728 58.100 0.108 0.000 1.272 61 Y CB -0.146 38.441 38.460 0.212 0.000 1.114 61 Y HN 0.284 nan 8.280 nan 0.000 0.525 62 A N 1.158 123.915 122.820 -0.106 0.000 2.520 62 A HA 0.027 4.323 4.320 -0.040 0.000 0.235 62 A C 1.477 178.893 177.584 -0.281 0.000 1.065 62 A CA 0.084 51.793 52.037 -0.546 0.000 0.764 62 A CB 0.258 18.929 19.000 -0.547 0.000 1.002 62 A HN 0.586 nan 8.150 nan 0.000 0.502 63 K N 0.846 121.072 120.400 -0.291 0.000 2.486 63 K HA 0.013 4.309 4.320 -0.040 0.000 0.194 63 K C 0.010 176.552 176.600 -0.097 0.000 1.033 63 K CA 1.186 57.394 56.287 -0.132 0.000 1.004 63 K CB -0.007 32.436 32.500 -0.094 0.000 0.798 63 K HN 0.800 nan 8.250 nan 0.000 0.495 64 D N -0.828 119.503 120.400 -0.115 0.000 2.615 64 D HA -0.024 4.592 4.640 -0.040 0.000 0.267 64 D C 0.224 176.492 176.300 -0.054 0.000 1.236 64 D CA -0.760 53.207 54.000 -0.055 0.000 0.839 64 D CB 0.862 41.657 40.800 -0.009 0.000 1.380 64 D HN -0.033 nan 8.370 nan 0.000 0.433 65 L N 0.681 121.896 121.223 -0.014 0.000 2.156 65 L HA -0.043 4.273 4.340 -0.040 0.000 0.208 65 L C 2.223 179.099 176.870 0.009 0.000 1.095 65 L CA 1.321 56.151 54.840 -0.015 0.000 0.770 65 L CB -1.093 40.965 42.059 -0.002 0.000 0.914 65 L HN 0.653 nan 8.230 nan 0.000 0.439 66 Y N -0.125 120.128 120.300 -0.078 0.000 2.114 66 Y HA -0.294 4.232 4.550 -0.041 0.000 0.284 66 Y C 2.287 178.130 175.900 -0.094 0.000 1.143 66 Y CA 2.513 60.569 58.100 -0.072 0.000 1.135 66 Y CB -0.614 37.810 38.460 -0.060 0.000 0.980 66 Y HN 0.192 nan 8.280 nan 0.000 0.499 67 T N -0.428 113.936 114.554 -0.317 0.000 2.708 67 T HA -0.201 4.125 4.350 -0.040 0.000 0.266 67 T C 1.720 176.219 174.700 -0.335 0.000 1.037 67 T CA 1.994 63.827 62.100 -0.445 0.000 1.146 67 T CB -0.842 67.815 68.868 -0.351 0.000 0.865 67 T HN 0.434 nan 8.240 nan 0.000 0.435 68 T N 1.285 115.698 114.554 -0.236 0.000 2.685 68 T HA -0.124 4.202 4.350 -0.040 0.000 0.268 68 T C 2.238 176.840 174.700 -0.164 0.000 1.034 68 T CA 1.549 63.548 62.100 -0.168 0.000 1.149 68 T CB -0.909 67.885 68.868 -0.124 0.000 0.860 68 T HN 0.574 nan 8.240 nan 0.000 0.449 69 G N 1.948 110.643 108.800 -0.175 0.000 2.402 69 G HA2 -0.104 3.832 3.960 -0.040 0.000 0.216 69 G HA3 -0.104 3.832 3.960 -0.040 0.000 0.216 69 G C 1.025 175.793 174.900 -0.220 0.000 1.162 69 G CA 0.070 45.078 45.100 -0.153 0.000 0.777 69 G HN 0.302 nan 8.290 nan 0.000 0.539 73 S N 0.178 115.862 115.700 -0.027 0.000 2.368 73 S HA -0.179 4.267 4.470 -0.040 0.000 0.224 73 S C 1.621 176.328 174.600 0.178 0.000 1.029 73 S CA 1.619 59.858 58.200 0.066 0.000 0.988 73 S CB -1.120 62.123 63.200 0.073 0.000 0.838 73 S HN 0.709 nan 8.310 nan 0.000 0.462 74 H N 1.716 120.797 119.070 0.019 0.000 2.353 74 H HA -0.060 4.472 4.556 -0.040 0.000 0.298 74 H C 2.611 177.971 175.328 0.053 0.000 1.103 74 H CA 1.002 57.074 56.048 0.039 0.000 1.293 74 H CB -0.281 29.506 29.762 0.043 0.000 1.372 74 H HN 0.626 nan 8.280 nan 0.000 0.501 75 A N 0.838 123.745 122.820 0.144 0.000 1.933 75 A HA -0.233 4.063 4.320 -0.040 0.000 0.218 75 A C 2.271 179.913 177.584 0.096 0.000 1.175 75 A CA 1.638 53.710 52.037 0.058 0.000 0.628 75 A CB -0.400 18.592 19.000 -0.014 0.000 0.814 75 A HN 0.294 nan 8.150 nan 0.000 0.444 76 Q N -0.055 119.809 119.800 0.106 0.000 2.124 76 Q HA -0.045 4.271 4.340 -0.040 0.000 0.202 76 Q C 1.896 178.025 176.000 0.214 0.000 0.977 76 Q CA 1.901 57.791 55.803 0.146 0.000 0.850 76 Q CB -0.902 27.901 28.738 0.109 0.000 0.901 76 Q HN 0.526 nan 8.270 nan 0.000 0.429 77 G N -1.533 107.385 108.800 0.196 0.000 2.443 77 G HA2 -0.180 3.755 3.960 -0.040 0.000 0.219 77 G HA3 -0.180 3.755 3.960 -0.040 0.000 0.219 77 G C 1.309 176.298 174.900 0.148 0.000 1.131 77 G CA 1.153 46.368 45.100 0.190 0.000 0.775 77 G HN 0.405 nan 8.290 nan 0.000 0.547 78 T N -0.413 114.230 114.554 0.149 0.000 2.942 78 T HA -0.064 4.262 4.350 -0.040 0.000 0.265 78 T C 1.907 176.680 174.700 0.123 0.000 1.062 78 T CA 0.829 63.009 62.100 0.134 0.000 1.139 78 T CB -0.227 68.740 68.868 0.165 0.000 0.883 78 T HN 0.363 nan 8.240 nan 0.000 0.468 79 Y N 2.398 122.721 120.300 0.039 0.000 2.224 79 Y HA -0.115 4.410 4.550 -0.041 0.000 0.289 79 Y C 2.225 178.155 175.900 0.049 0.000 1.146 79 Y CA 1.195 59.307 58.100 0.021 0.000 1.182 79 Y CB -0.105 38.359 38.460 0.005 0.000 0.983 79 Y HN 0.061 nan 8.280 nan 0.000 0.524 80 E N 0.312 120.497 120.200 -0.025 0.000 2.076 80 E HA -0.091 4.235 4.350 -0.040 0.000 0.190 80 E C 2.471 179.051 176.600 -0.033 0.000 0.979 80 E CA 0.967 57.321 56.400 -0.078 0.000 0.807 80 E CB -0.779 28.984 29.700 0.105 0.000 0.761 80 E HN 0.541 nan 8.360 nan 0.000 0.454 81 A N 1.891 124.745 122.820 0.056 0.000 1.892 81 A HA -0.181 4.115 4.320 -0.040 0.000 0.218 81 A C 1.582 179.209 177.584 0.072 0.000 1.188 81 A CA 1.013 53.111 52.037 0.102 0.000 0.631 81 A CB -0.355 18.720 19.000 0.125 0.000 0.822 81 A HN 0.118 nan 8.150 nan 0.000 0.447 85 L N 1.351 122.740 121.223 0.278 0.000 2.922 85 L HA 0.314 4.630 4.340 -0.040 0.000 0.244 85 L C 0.991 178.136 176.870 0.458 0.000 1.324 85 L CA 1.167 56.288 54.840 0.468 0.000 1.172 85 L CB -0.810 41.495 42.059 0.412 0.000 1.545 85 L HN 0.794 nan 8.230 nan 0.000 0.438 86 H N -1.602 117.618 119.070 0.250 0.000 2.192 86 H HA 0.137 4.669 4.556 -0.040 0.000 0.176 86 H C 2.050 177.453 175.328 0.125 0.000 0.901 86 H CA -0.216 55.938 56.048 0.177 0.000 0.923 86 H CB 0.288 30.096 29.762 0.078 0.000 1.057 86 H HN -0.049 nan 8.280 nan 0.000 0.394 87 R N 1.052 121.540 120.500 -0.020 0.000 2.115 87 R HA -0.144 4.171 4.340 -0.040 0.000 0.239 87 R C 1.550 177.756 176.300 -0.156 0.000 1.133 87 R CA 2.013 58.049 56.100 -0.107 0.000 0.935 87 R CB -0.258 30.047 30.300 0.010 0.000 0.853 87 R HN 0.526 nan 8.270 nan 0.000 0.433 88 E N -0.104 120.015 120.200 -0.135 0.000 2.046 88 E HA -0.097 4.229 4.350 -0.040 0.000 0.190 88 E C 1.992 178.387 176.600 -0.343 0.000 0.982 88 E CA 1.199 57.403 56.400 -0.328 0.000 0.800 88 E CB -0.224 29.115 29.700 -0.601 0.000 0.756 88 E HN 0.322 nan 8.360 nan 0.000 0.449 89 F N 0.599 120.590 119.950 0.068 0.000 2.698 89 F HA 0.247 4.750 4.527 -0.040 0.000 0.295 89 F C 2.257 178.088 175.800 0.051 0.000 1.124 89 F CA 0.356 58.433 58.000 0.128 0.000 1.426 89 F CB -0.357 38.799 39.000 0.260 0.000 1.120 89 F HN -0.042 nan 8.300 nan 0.000 0.583 90 A N 0.374 123.236 122.820 0.069 0.000 1.898 90 A HA -0.174 4.122 4.320 -0.040 0.000 0.216 90 A C 2.080 179.660 177.584 -0.007 0.000 1.181 90 A CA 1.741 53.764 52.037 -0.023 0.000 0.620 90 A CB -0.651 18.154 19.000 -0.326 0.000 0.819 90 A HN 0.375 nan 8.150 nan 0.000 0.442 91 E N 0.038 120.207 120.200 -0.051 0.000 2.012 91 E HA -0.164 4.162 4.350 -0.040 0.000 0.197 91 E C 1.841 178.457 176.600 0.025 0.000 1.007 91 E CA 1.383 57.770 56.400 -0.021 0.000 0.816 91 E CB -0.388 29.284 29.700 -0.047 0.000 0.762 91 E HN 0.565 nan 8.360 nan 0.000 0.451 92 L N 0.826 122.072 121.223 0.037 0.000 2.349 92 L HA -0.107 4.209 4.340 -0.040 0.000 0.220 92 L C 0.855 177.794 176.870 0.115 0.000 1.130 92 L CA 0.430 55.311 54.840 0.068 0.000 0.791 92 L CB -0.402 41.699 42.059 0.070 0.000 0.918 92 L HN 0.072 nan 8.230 nan 0.000 0.444 93 L N -1.227 120.078 121.223 0.137 0.000 2.335 93 L HA 0.280 4.596 4.340 -0.040 0.000 0.268 93 L C 0.475 177.405 176.870 0.100 0.000 1.016 93 L CA -0.752 54.174 54.840 0.142 0.000 0.805 93 L CB 0.830 42.999 42.059 0.184 0.000 1.311 93 L HN -0.155 nan 8.230 nan 0.000 0.456 94 E N 1.947 122.205 120.200 0.097 0.000 2.462 94 E HA 0.281 4.606 4.350 -0.040 0.000 0.255 94 E C -0.479 176.168 176.600 0.078 0.000 1.311 94 E CA 0.004 56.450 56.400 0.077 0.000 1.629 94 E CB 0.009 29.752 29.700 0.071 0.000 1.510 94 E HN 0.404 nan 8.360 nan 0.000 0.438 95 I N 2.378 122.995 120.570 0.079 0.000 2.278 95 I HA -0.014 4.132 4.170 -0.040 0.000 0.296 95 I C 0.875 177.035 176.117 0.072 0.000 1.121 95 I CA -0.213 61.135 61.300 0.080 0.000 1.267 95 I CB 0.070 38.120 38.000 0.084 0.000 1.447 95 I HN 0.001 nan 8.210 nan 0.000 0.509 96 S N 3.647 119.389 115.700 0.070 0.000 2.624 96 S HA 0.131 4.576 4.470 -0.040 0.000 0.263 96 S C 0.927 175.567 174.600 0.067 0.000 1.287 96 S CA -0.725 57.513 58.200 0.063 0.000 0.990 96 S CB 1.146 64.380 63.200 0.058 0.000 0.950 96 S HN 0.662 nan 8.310 nan 0.000 0.561 97 E N -0.245 119.992 120.200 0.061 0.000 2.481 97 E HA 0.016 4.342 4.350 -0.040 0.000 0.195 97 E C 1.324 177.961 176.600 0.061 0.000 1.047 97 E CA 0.777 57.213 56.400 0.060 0.000 0.867 97 E CB -0.277 29.454 29.700 0.053 0.000 0.858 97 E HN 0.812 nan 8.360 nan 0.000 0.513 98 E N 0.934 121.170 120.200 0.060 0.000 2.216 98 E HA -0.098 4.228 4.350 -0.040 0.000 0.192 98 E C 1.354 177.999 176.600 0.075 0.000 0.988 98 E CA 0.945 57.381 56.400 0.060 0.000 0.834 98 E CB 0.157 29.888 29.700 0.052 0.000 0.772 98 E HN 0.428 nan 8.360 nan 0.000 0.479 99 E N -0.439 119.813 120.200 0.086 0.000 2.318 99 E HA 0.017 4.343 4.350 -0.040 0.000 0.193 99 E C 1.983 178.671 176.600 0.147 0.000 0.998 99 E CA 0.007 56.476 56.400 0.114 0.000 0.859 99 E CB 0.218 29.986 29.700 0.113 0.000 0.812 99 E HN 0.108 nan 8.360 nan 0.000 0.492 100 R N 1.422 121.988 120.500 0.110 0.000 2.075 100 R HA -0.106 4.209 4.340 -0.040 0.000 0.232 100 R C 2.359 178.750 176.300 0.152 0.000 1.126 100 R CA 1.438 57.598 56.100 0.100 0.000 0.963 100 R CB -0.139 30.193 30.300 0.053 0.000 0.858 100 R HN 0.129 nan 8.270 nan 0.000 0.435 101 K N 0.040 120.512 120.400 0.120 0.000 2.167 101 K HA 0.070 4.366 4.320 -0.040 0.000 0.203 101 K C 1.356 178.028 176.600 0.120 0.000 1.052 101 K CA 1.266 57.620 56.287 0.112 0.000 0.956 101 K CB 0.115 32.660 32.500 0.074 0.000 0.735 101 K HN -0.004 nan 8.250 nan 0.000 0.451 102 A N 1.639 124.529 122.820 0.118 0.000 2.416 102 A HA 0.179 4.475 4.320 -0.040 0.000 0.252 102 A C -0.465 177.193 177.584 0.124 0.000 1.353 102 A CA -0.511 51.582 52.037 0.093 0.000 0.996 102 A CB -0.913 18.132 19.000 0.074 0.000 0.961 102 A HN 0.430 nan 8.150 nan 0.000 0.523 103 F N 0.885 120.850 119.950 0.024 0.000 2.427 103 F HA 0.596 5.098 4.527 -0.041 0.000 0.346 103 F C -0.464 175.342 175.800 0.010 0.000 1.120 103 F CA -0.740 57.270 58.000 0.016 0.000 1.033 103 F CB 1.078 40.089 39.000 0.019 0.000 1.126 103 F HN -0.130 nan 8.300 nan 0.000 0.462 104 K N 7.628 127.435 120.400 -0.988 0.000 2.378 104 K HA 0.443 4.738 4.320 -0.040 0.000 0.252 104 K C -2.813 173.089 176.600 -1.163 0.000 0.931 104 K CA -2.287 53.531 56.287 -0.782 0.000 0.794 104 K CB 1.687 33.993 32.500 -0.322 0.000 1.181 104 K HN 0.378 nan 8.250 nan 0.000 0.425 105 P HA 0.013 nan 4.420 nan 0.000 0.269 105 P C -0.092 177.118 177.300 -0.150 0.000 1.209 105 P CA -0.126 62.568 63.100 -0.677 0.000 0.776 105 P CB 0.584 31.661 31.700 -1.038 0.000 0.876 106 S N 2.031 117.585 115.700 -0.243 0.000 2.652 106 S HA 0.317 4.762 4.470 -0.040 0.000 0.270 106 S C -1.759 172.476 174.600 -0.609 0.000 1.243 106 S CA -1.189 56.764 58.200 -0.412 0.000 0.999 106 S CB 0.153 63.172 63.200 -0.301 0.000 0.973 106 S HN 0.205 nan 8.310 nan 0.000 0.544 107 P HA -0.129 nan 4.420 nan 0.000 0.214 107 P C 1.544 178.679 177.300 -0.276 0.000 1.169 107 P CA 1.964 64.500 63.100 -0.940 0.000 0.908 107 P CB -0.486 30.739 31.700 -0.792 0.000 0.791 108 T N -0.484 113.943 114.554 -0.211 0.000 2.652 108 T HA -0.211 4.115 4.350 -0.040 0.000 0.267 108 T C 1.901 176.640 174.700 0.065 0.000 1.039 108 T CA 1.905 63.978 62.100 -0.046 0.000 1.153 108 T CB -1.176 67.627 68.868 -0.108 0.000 0.863 108 T HN 0.081 nan 8.240 nan 0.000 0.428 109 A N 0.448 123.303 122.820 0.058 0.000 1.908 109 A HA -0.121 4.175 4.320 -0.040 0.000 0.218 109 A C 2.133 179.923 177.584 0.343 0.000 1.181 109 A CA 1.739 53.963 52.037 0.311 0.000 0.627 109 A CB -1.102 18.030 19.000 0.220 0.000 0.818 109 A HN 0.590 nan 8.150 nan 0.000 0.445 110 Y N 1.424 121.803 120.300 0.130 0.000 2.145 110 Y HA -0.203 4.324 4.550 -0.037 0.000 0.286 110 Y C 2.774 178.754 175.900 0.134 0.000 1.145 110 Y CA 1.969 60.188 58.100 0.200 0.000 1.148 110 Y CB -0.315 38.288 38.460 0.238 0.000 0.981 110 Y HN 0.323 nan 8.280 nan 0.000 0.507 111 S N -0.454 115.331 115.700 0.140 0.000 2.382 111 S HA -0.205 4.241 4.470 -0.040 0.000 0.228 111 S C 1.726 176.132 174.600 -0.322 0.000 1.027 111 S CA 1.222 59.416 58.200 -0.010 0.000 0.991 111 S CB -0.787 62.473 63.200 0.101 0.000 0.823 111 S HN 0.600 nan 8.310 nan 0.000 0.469 112 Y N 3.316 123.263 120.300 -0.590 0.000 2.163 112 Y HA -0.162 4.363 4.550 -0.043 0.000 0.288 112 Y C 2.845 178.588 175.900 -0.261 0.000 1.136 112 Y CA 1.604 59.254 58.100 -0.750 0.000 1.147 112 Y CB -1.440 36.804 38.460 -0.361 0.000 0.987 112 Y HN 0.423 nan 8.280 nan 0.000 0.509 113 T N -2.561 111.947 114.554 -0.076 0.000 2.788 113 T HA -0.151 4.175 4.350 -0.040 0.000 0.268 113 T C 2.169 176.770 174.700 -0.165 0.000 1.044 113 T CA 1.587 63.554 62.100 -0.221 0.000 1.139 113 T CB -0.820 67.923 68.868 -0.209 0.000 0.867 113 T HN 0.238 nan 8.240 nan 0.000 0.454 114 S N 0.662 116.258 115.700 -0.174 0.000 2.399 114 S HA -0.034 4.412 4.470 -0.040 0.000 0.231 114 S C 1.066 175.689 174.600 0.039 0.000 1.022 114 S CA 0.843 58.990 58.200 -0.088 0.000 0.983 114 S CB -0.575 62.520 63.200 -0.175 0.000 0.803 114 S HN 0.879 nan 8.310 nan 0.000 0.480 118 R N 1.296 121.786 120.500 -0.017 0.000 2.091 118 R HA -0.156 4.159 4.340 -0.040 0.000 0.238 118 R C 2.060 178.291 176.300 -0.114 0.000 1.136 118 R CA 2.120 58.193 56.100 -0.045 0.000 0.959 118 R CB -0.109 30.201 30.300 0.017 0.000 0.856 118 R HN 0.441 nan 8.270 nan 0.000 0.437 119 S N -0.255 115.333 115.700 -0.187 0.000 2.382 119 S HA -0.098 4.347 4.470 -0.040 0.000 0.228 119 S C 2.084 176.548 174.600 -0.226 0.000 1.027 119 S CA 1.378 59.461 58.200 -0.196 0.000 0.991 119 S CB -0.639 62.422 63.200 -0.231 0.000 0.823 119 S HN 0.161 nan 8.310 nan 0.000 0.469 120 V N 1.584 121.344 119.914 -0.256 0.000 2.453 120 V HA -0.132 3.964 4.120 -0.040 0.000 0.252 120 V C 2.464 178.336 176.094 -0.370 0.000 1.068 120 V CA 1.580 63.663 62.300 -0.362 0.000 1.070 120 V CB -0.884 30.612 31.823 -0.546 0.000 0.664 120 V HN 0.406 nan 8.190 nan 0.000 0.461 121 L N 0.886 121.957 121.223 -0.253 0.000 2.362 121 L HA -0.060 4.256 4.340 -0.040 0.000 0.219 121 L C 2.565 179.332 176.870 -0.172 0.000 1.134 121 L CA 2.021 56.751 54.840 -0.183 0.000 0.807 121 L CB -0.838 41.152 42.059 -0.115 0.000 0.927 121 L HN 0.582 nan 8.230 nan 0.000 0.447 122 S N -1.448 114.131 115.700 -0.201 0.000 2.515 122 S HA 0.049 4.495 4.470 -0.040 0.000 0.231 122 S C 1.794 176.246 174.600 -0.247 0.000 0.987 122 S CA 0.492 58.587 58.200 -0.176 0.000 0.936 122 S CB -0.552 62.559 63.200 -0.149 0.000 0.766 122 S HN 0.529 nan 8.310 nan 0.000 0.528 123 G N 1.698 110.219 108.800 -0.465 0.000 2.200 123 G HA2 -0.326 3.610 3.960 -0.040 0.000 0.268 123 G HA3 -0.326 3.610 3.960 -0.040 0.000 0.268 123 G C 0.003 174.597 174.900 -0.509 0.000 0.986 123 G CA 0.475 45.133 45.100 -0.738 0.000 0.677 123 G HN 0.715 nan 8.290 nan 0.000 0.532 124 N N -0.219 118.285 118.700 -0.326 0.000 2.437 124 N HA 0.393 5.108 4.740 -0.040 0.000 0.259 124 N C 0.942 176.398 175.510 -0.089 0.000 0.983 124 N CA -0.710 52.262 53.050 -0.129 0.000 0.937 124 N CB 0.569 38.999 38.487 -0.095 0.000 1.122 124 N HN 0.047 nan 8.380 nan 0.000 0.499 125 F N 4.610 124.508 119.950 -0.086 0.000 2.161 125 F HA -0.099 4.389 4.527 -0.065 0.000 0.300 125 F C 1.893 177.669 175.800 -0.040 0.000 1.089 125 F CA 1.783 59.770 58.000 -0.022 0.000 1.282 125 F CB -0.020 39.005 39.000 0.043 0.000 1.010 125 F HN 0.635 nan 8.300 nan 0.000 0.485 126 A N 0.188 122.954 122.820 -0.090 0.000 1.873 126 A HA -0.178 4.118 4.320 -0.040 0.000 0.215 126 A C 2.132 179.563 177.584 -0.255 0.000 1.186 126 A CA 1.756 53.662 52.037 -0.218 0.000 0.616 126 A CB -0.860 18.059 19.000 -0.135 0.000 0.823 126 A HN 0.538 nan 8.150 nan 0.000 0.442 127 E N -0.280 119.815 120.200 -0.175 0.000 2.110 127 E HA -0.151 4.175 4.350 -0.040 0.000 0.193 127 E C 1.855 178.374 176.600 -0.135 0.000 0.988 127 E CA 1.206 57.532 56.400 -0.122 0.000 0.804 127 E CB -0.315 29.326 29.700 -0.098 0.000 0.745 127 E HN 0.706 nan 8.360 nan 0.000 0.458 128 I N 0.620 121.063 120.570 -0.211 0.000 2.226 128 I HA -0.254 3.892 4.170 -0.040 0.000 0.245 128 I C 2.398 178.404 176.117 -0.186 0.000 1.100 128 I CA 0.612 61.786 61.300 -0.210 0.000 1.374 128 I CB -0.093 37.779 38.000 -0.213 0.000 1.057 128 I HN 0.112 nan 8.210 nan 0.000 0.413 129 L N 0.924 121.963 121.223 -0.308 0.000 2.093 129 L HA -0.101 4.214 4.340 -0.040 0.000 0.208 129 L C 2.581 179.541 176.870 0.150 0.000 1.085 129 L CA 1.892 56.633 54.840 -0.165 0.000 0.755 129 L CB -0.659 41.183 42.059 -0.361 0.000 0.904 129 L HN 0.185 nan 8.230 nan 0.000 0.435 130 A N -0.648 122.240 122.820 0.113 0.000 1.940 130 A HA -0.156 4.140 4.320 -0.040 0.000 0.219 130 A C 2.393 180.265 177.584 0.481 0.000 1.176 130 A CA 1.742 54.032 52.037 0.421 0.000 0.631 130 A CB -1.011 18.123 19.000 0.222 0.000 0.814 130 A HN 0.513 nan 8.150 nan 0.000 0.446 131 A N -0.882 122.088 122.820 0.250 0.000 2.014 131 A HA 0.177 4.473 4.320 -0.040 0.000 0.218 131 A C 2.005 179.746 177.584 0.261 0.000 1.163 131 A CA 1.149 53.320 52.037 0.225 0.000 0.652 131 A CB -0.363 18.602 19.000 -0.058 0.000 0.808 131 A HN 0.458 nan 8.150 nan 0.000 0.449 132 L N -1.098 120.278 121.223 0.254 0.000 2.375 132 L HA 0.030 4.345 4.340 -0.040 0.000 0.215 132 L C 2.257 179.446 176.870 0.532 0.000 1.108 132 L CA 0.012 55.054 54.840 0.337 0.000 0.830 132 L CB -0.185 42.003 42.059 0.214 0.000 0.959 132 L HN 0.362 nan 8.230 nan 0.000 0.457 133 L N 1.402 122.972 121.223 0.579 0.000 2.017 133 L HA -0.061 4.255 4.340 -0.040 0.000 0.208 133 L C -0.548 176.680 176.870 0.596 0.000 1.073 133 L CA 2.146 57.412 54.840 0.711 0.000 0.745 133 L CB -1.486 41.053 42.059 0.799 0.000 0.894 133 L HN 0.061 nan 8.230 nan 0.000 0.432 134 P HA -0.129 nan 4.420 nan 0.000 0.223 134 P C 2.014 179.355 177.300 0.067 0.000 1.144 134 P CA 1.134 64.266 63.100 0.053 0.000 0.783 134 P CB -0.346 31.224 31.700 -0.216 0.000 0.771 135 C N -2.612 116.757 119.300 0.116 0.000 2.464 135 C HA -0.055 4.381 4.460 -0.040 0.000 0.278 135 C C 2.137 177.070 174.990 -0.094 0.000 1.375 135 C CA 0.466 59.404 59.018 -0.133 0.000 1.761 135 C CB -1.755 25.725 27.740 -0.434 0.000 1.944 135 C HN 0.119 nan 8.230 nan 0.000 0.509 136 Y N -1.301 119.162 120.300 0.271 0.000 2.186 136 Y HA 0.050 4.574 4.550 -0.044 0.000 0.286 136 Y C 2.382 178.579 175.900 0.495 0.000 1.109 136 Y CA 1.828 60.186 58.100 0.429 0.000 1.099 136 Y CB -1.220 37.479 38.460 0.398 0.000 1.030 136 Y HN 0.351 nan 8.280 nan 0.000 0.495 137 W N 1.053 122.645 121.300 0.486 0.000 2.354 137 W HA -0.205 4.428 4.660 -0.044 0.000 0.315 137 W C 2.258 178.975 176.519 0.330 0.000 1.206 137 W CA 1.478 59.114 57.345 0.485 0.000 1.290 137 W CB -0.951 28.878 29.460 0.616 0.000 1.152 137 W HN 0.182 nan 8.180 nan 0.000 0.489 138 L N -0.476 120.688 121.223 -0.099 0.000 2.093 138 L HA -0.228 4.088 4.340 -0.040 0.000 0.208 138 L C 2.555 179.352 176.870 -0.121 0.000 1.085 138 L CA 1.760 56.134 54.840 -0.778 0.000 0.755 138 L CB -0.894 40.255 42.059 -1.516 0.000 0.904 138 L HN -0.022 nan 8.230 nan 0.000 0.435 139 Y N -0.985 119.267 120.300 -0.081 0.000 2.293 139 Y HA -0.323 4.203 4.550 -0.040 0.000 0.291 139 Y C 2.363 178.213 175.900 -0.083 0.000 1.137 139 Y CA 2.023 60.090 58.100 -0.054 0.000 1.202 139 Y CB -0.323 38.055 38.460 -0.137 0.000 0.990 139 Y HN 0.416 nan 8.280 nan 0.000 0.537 140 Y N 0.574 120.860 120.300 -0.023 0.000 2.220 140 Y HA -0.126 4.400 4.550 -0.040 0.000 0.291 140 Y C 2.149 178.026 175.900 -0.038 0.000 1.129 140 Y CA 2.034 60.029 58.100 -0.175 0.000 1.161 140 Y CB -0.511 37.903 38.460 -0.076 0.000 0.997 140 Y HN 0.152 nan 8.280 nan 0.000 0.522 141 E N -0.699 119.450 120.200 -0.085 0.000 2.285 141 E HA -0.073 4.253 4.350 -0.040 0.000 0.194 141 E C 1.992 178.481 176.600 -0.186 0.000 0.997 141 E CA 0.779 57.076 56.400 -0.172 0.000 0.845 141 E CB 0.044 29.868 29.700 0.206 0.000 0.782 141 E HN 0.390 nan 8.360 nan 0.000 0.491 142 V N -0.239 119.636 119.914 -0.064 0.000 2.591 142 V HA -0.100 3.996 4.120 -0.040 0.000 0.249 142 V C 2.158 178.140 176.094 -0.186 0.000 1.053 142 V CA 1.654 63.914 62.300 -0.067 0.000 1.068 142 V CB -0.365 31.445 31.823 -0.022 0.000 0.689 142 V HN 0.420 nan 8.190 nan 0.000 0.462 143 G N 0.962 109.598 108.800 -0.273 0.000 2.421 143 G HA2 -0.234 3.702 3.960 -0.040 0.000 0.216 143 G HA3 -0.234 3.702 3.960 -0.040 0.000 0.216 143 G C 1.424 176.217 174.900 -0.178 0.000 1.171 143 G CA 0.982 45.941 45.100 -0.235 0.000 0.775 143 G HN 0.673 nan 8.290 nan 0.000 0.543 144 E N 0.623 120.661 120.200 -0.269 0.000 2.158 144 E HA -0.017 4.309 4.350 -0.040 0.000 0.191 144 E C 2.143 178.684 176.600 -0.099 0.000 0.982 144 E CA 0.697 56.992 56.400 -0.175 0.000 0.823 144 E CB -0.285 29.266 29.700 -0.249 0.000 0.766 144 E HN 0.325 nan 8.360 nan 0.000 0.468 145 K N 0.738 121.022 120.400 -0.193 0.000 2.152 145 K HA -0.064 4.232 4.320 -0.040 0.000 0.206 145 K C 2.107 178.653 176.600 -0.090 0.000 1.048 145 K CA 1.046 57.223 56.287 -0.183 0.000 0.933 145 K CB -0.100 32.200 32.500 -0.333 0.000 0.721 145 K HN 0.159 nan 8.250 nan 0.000 0.447 146 L N 0.630 121.806 121.223 -0.078 0.000 2.418 146 L HA -0.033 4.283 4.340 -0.040 0.000 0.218 146 L C 2.009 178.876 176.870 -0.005 0.000 1.125 146 L CA 0.146 54.965 54.840 -0.036 0.000 0.835 146 L CB -0.051 42.000 42.059 -0.013 0.000 0.953 146 L HN 0.166 nan 8.230 nan 0.000 0.454 147 L N -0.695 120.524 121.223 -0.006 0.000 2.017 147 L HA -0.251 4.064 4.340 -0.040 0.000 0.208 147 L C 1.872 178.679 176.870 -0.105 0.000 1.073 147 L CA 1.418 56.228 54.840 -0.049 0.000 0.745 147 L CB -0.369 41.643 42.059 -0.078 0.000 0.894 147 L HN 0.374 nan 8.230 nan 0.000 0.432 148 H N -2.458 116.588 119.070 -0.039 0.000 2.547 148 H HA 0.070 4.602 4.556 -0.041 0.000 0.274 148 H C 0.445 175.754 175.328 -0.032 0.000 1.024 148 H CA -0.373 55.657 56.048 -0.031 0.000 1.155 148 H CB -0.299 29.439 29.762 -0.039 0.000 1.344 148 H HN 0.213 nan 8.280 nan 0.000 0.598 149 C N 0.452 119.780 119.300 0.046 0.000 2.382 149 C HA 0.381 4.817 4.460 -0.040 0.000 0.363 149 C C 0.047 175.041 174.990 0.007 0.000 1.213 149 C CA -0.272 58.754 59.018 0.013 0.000 2.363 149 C CB 0.477 28.209 27.740 -0.013 0.000 2.397 149 C HN 0.630 nan 8.230 nan 0.000 0.573 150 D N 2.543 122.946 120.400 0.006 0.000 2.470 150 D HA 0.465 5.080 4.640 -0.040 0.000 0.233 150 D C -2.609 173.702 176.300 0.019 0.000 1.372 150 D CA -0.542 53.468 54.000 0.016 0.000 0.994 150 D CB 1.275 42.084 40.800 0.015 0.000 1.377 150 D HN 0.378 nan 8.370 nan 0.000 0.586 151 P HA 0.394 nan 4.420 nan 0.000 0.287 151 P C 0.310 177.665 177.300 0.092 0.000 1.270 151 P CA -0.668 62.467 63.100 0.057 0.000 0.844 151 P CB 1.616 33.358 31.700 0.069 0.000 1.068 152 G N 0.639 109.496 108.800 0.096 0.000 3.636 152 G HA2 0.196 4.132 3.960 -0.040 0.000 0.260 152 G HA3 0.196 4.132 3.960 -0.040 0.000 0.260 152 G C -0.316 174.672 174.900 0.147 0.000 1.014 152 G CA 0.074 45.227 45.100 0.088 0.000 1.797 152 G HN 0.780 nan 8.290 nan 0.000 0.637 153 H N 0.633 119.718 119.070 0.026 0.000 3.222 153 H HA 0.179 4.711 4.556 -0.040 0.000 0.315 153 H C -2.229 173.074 175.328 -0.042 0.000 1.116 153 H CA -1.442 54.592 56.048 -0.023 0.000 1.511 153 H CB 2.684 32.417 29.762 -0.048 0.000 2.059 153 H HN 0.080 nan 8.280 nan 0.000 0.420 154 P HA -0.209 nan 4.420 nan 0.000 0.218 154 P C 1.474 178.722 177.300 -0.087 0.000 1.152 154 P CA 1.004 64.135 63.100 0.052 0.000 0.857 154 P CB 0.235 31.981 31.700 0.077 0.000 0.787 155 I N -2.172 118.167 120.570 -0.384 0.000 2.226 155 I HA -0.252 3.894 4.170 -0.040 0.000 0.245 155 I C 1.942 177.872 176.117 -0.313 0.000 1.100 155 I CA 1.709 62.748 61.300 -0.434 0.000 1.374 155 I CB -0.738 36.773 38.000 -0.816 0.000 1.057 155 I HN -0.108 nan 8.210 nan 0.000 0.413 156 Y N 0.620 120.690 120.300 -0.382 0.000 2.286 156 Y HA -0.108 4.418 4.550 -0.040 0.000 0.293 156 Y C 2.598 178.496 175.900 -0.004 0.000 1.124 156 Y CA 1.042 58.984 58.100 -0.263 0.000 1.178 156 Y CB -1.153 37.114 38.460 -0.321 0.000 1.010 156 Y HN 0.293 nan 8.280 nan 0.000 0.536 157 Q N 0.176 120.062 119.800 0.142 0.000 2.135 157 Q HA -0.265 4.051 4.340 -0.040 0.000 0.204 157 Q C 2.151 178.247 176.000 0.160 0.000 0.981 157 Q CA 1.959 57.837 55.803 0.126 0.000 0.856 157 Q CB -0.193 28.592 28.738 0.078 0.000 0.902 157 Q HN 0.377 nan 8.270 nan 0.000 0.425 158 K N -0.006 120.509 120.400 0.192 0.000 2.057 158 K HA -0.189 4.107 4.320 -0.040 0.000 0.206 158 K C 1.630 178.498 176.600 0.445 0.000 1.050 158 K CA 1.113 57.541 56.287 0.235 0.000 0.935 158 K CB -0.232 32.361 32.500 0.156 0.000 0.715 158 K HN 0.229 nan 8.250 nan 0.000 0.439 159 W N 1.241 122.787 121.300 0.411 0.000 2.358 159 W HA -0.069 4.567 4.660 -0.041 0.000 0.303 159 W C 1.479 178.165 176.519 0.279 0.000 1.208 159 W CA 1.506 59.093 57.345 0.402 0.000 1.274 159 W CB -0.099 29.502 29.460 0.234 0.000 1.138 159 W HN 0.026 nan 8.180 nan 0.000 0.515 160 I N 0.080 120.860 120.570 0.350 0.000 2.208 160 I HA -0.258 3.888 4.170 -0.040 0.000 0.245 160 I C 2.602 178.760 176.117 0.069 0.000 1.097 160 I CA 1.623 63.025 61.300 0.171 0.000 1.363 160 I CB -1.258 36.828 38.000 0.143 0.000 1.051 160 I HN 0.130 nan 8.210 nan 0.000 0.413 161 G N 0.236 109.086 108.800 0.084 0.000 2.442 161 G HA2 -0.237 3.699 3.960 -0.040 0.000 0.219 161 G HA3 -0.237 3.699 3.960 -0.040 0.000 0.219 161 G C 1.575 176.479 174.900 0.007 0.000 1.141 161 G CA 1.385 46.514 45.100 0.047 0.000 0.763 161 G HN 0.309 nan 8.290 nan 0.000 0.554 162 T N 0.621 115.138 114.554 -0.061 0.000 2.544 162 T HA -0.241 4.085 4.350 -0.040 0.000 0.264 162 T C 2.019 176.574 174.700 -0.242 0.000 1.096 162 T CA 1.860 63.810 62.100 -0.250 0.000 1.181 162 T CB -0.474 67.993 68.868 -0.669 0.000 0.864 162 T HN 0.397 nan 8.240 nan 0.000 0.415 163 Y N 0.980 121.252 120.300 -0.047 0.000 2.523 163 Y HA 0.321 4.847 4.550 -0.040 0.000 0.279 163 Y C 2.569 178.474 175.900 0.009 0.000 1.139 163 Y CA -0.125 57.968 58.100 -0.012 0.000 1.296 163 Y CB -0.723 37.627 38.460 -0.184 0.000 1.045 163 Y HN 0.291 nan 8.280 nan 0.000 0.538 164 G N 0.302 109.168 108.800 0.111 0.000 2.418 164 G HA2 -0.116 3.820 3.960 -0.040 0.000 0.217 164 G HA3 -0.116 3.820 3.960 -0.040 0.000 0.217 164 G C 1.272 176.258 174.900 0.143 0.000 1.158 164 G CA 0.450 45.605 45.100 0.091 0.000 0.771 164 G HN 0.459 nan 8.290 nan 0.000 0.545 165 G N 0.034 108.928 108.800 0.157 0.000 2.368 165 G HA2 0.121 4.057 3.960 -0.040 0.000 0.233 165 G HA3 0.121 4.057 3.960 -0.040 0.000 0.233 165 G C 0.502 175.558 174.900 0.260 0.000 1.267 165 G CA 0.515 45.733 45.100 0.196 0.000 0.873 165 G HN 0.274 nan 8.290 nan 0.000 0.539 166 D N 0.814 121.357 120.400 0.238 0.000 2.310 166 D HA -0.141 4.475 4.640 -0.040 0.000 0.212 166 D C 1.761 178.246 176.300 0.308 0.000 0.965 166 D CA 1.013 55.158 54.000 0.243 0.000 0.879 166 D CB -0.087 40.827 40.800 0.190 0.000 0.921 166 D HN 0.668 nan 8.370 nan 0.000 0.510 167 W N 0.197 121.585 121.300 0.146 0.000 2.301 167 W HA -0.388 4.248 4.660 -0.039 0.000 0.325 167 W C 1.412 178.034 176.519 0.172 0.000 1.250 167 W CA 0.900 58.323 57.345 0.129 0.000 1.261 167 W CB -0.738 28.786 29.460 0.107 0.000 1.157 167 W HN 0.066 nan 8.180 nan 0.000 0.473 168 F N 1.592 121.366 119.950 -0.293 0.000 1.993 168 F HA -0.269 4.234 4.527 -0.041 0.000 0.297 168 F C 2.668 178.267 175.800 -0.335 0.000 1.177 168 F CA 2.956 60.698 58.000 -0.430 0.000 1.182 168 F CB -1.392 37.585 39.000 -0.038 0.000 0.958 168 F HN -0.179 nan 8.300 nan 0.000 0.496 169 R N 0.168 120.823 120.500 0.257 0.000 3.116 169 R HA -0.425 3.890 4.340 -0.040 0.000 0.673 169 R C 1.876 178.104 176.300 -0.119 0.000 0.369 169 R CA 2.372 58.444 56.100 -0.046 0.000 1.431 169 R CB -1.624 28.687 30.300 0.019 0.000 0.628 169 R HN 0.587 nan 8.270 nan 0.000 0.492 170 Q N 0.015 119.760 119.800 -0.091 0.000 2.321 170 Q HA -0.336 3.980 4.340 -0.040 0.000 0.223 170 Q C 2.067 177.976 176.000 -0.153 0.000 1.087 170 Q CA 3.143 58.891 55.803 -0.091 0.000 0.982 170 Q CB -0.621 28.096 28.738 -0.035 0.000 1.093 170 Q HN 0.551 nan 8.270 nan 0.000 0.478 171 Q N -0.342 119.305 119.800 -0.256 0.000 2.103 171 Q HA -0.254 4.062 4.340 -0.040 0.000 0.213 171 Q C 2.187 177.974 176.000 -0.356 0.000 1.008 171 Q CA 2.257 57.814 55.803 -0.411 0.000 0.879 171 Q CB -0.497 27.861 28.738 -0.633 0.000 0.946 171 Q HN 0.430 nan 8.270 nan 0.000 0.413 172 V N 0.857 120.631 119.914 -0.233 0.000 2.287 172 V HA -0.265 3.831 4.120 -0.040 0.000 0.248 172 V C 2.043 178.011 176.094 -0.211 0.000 1.053 172 V CA 2.161 64.351 62.300 -0.183 0.000 1.027 172 V CB -0.577 31.150 31.823 -0.160 0.000 0.646 172 V HN 0.292 nan 8.190 nan 0.000 0.447 173 E N 0.132 120.217 120.200 -0.192 0.000 2.007 173 E HA -0.213 4.113 4.350 -0.040 0.000 0.194 173 E C 2.233 178.781 176.600 -0.087 0.000 0.999 173 E CA 1.530 57.841 56.400 -0.149 0.000 0.811 173 E CB -0.472 29.169 29.700 -0.098 0.000 0.762 173 E HN 0.662 nan 8.360 nan 0.000 0.450 174 E N 0.152 120.320 120.200 -0.054 0.000 2.113 174 E HA -0.356 3.970 4.350 -0.040 0.000 0.210 174 E C 1.997 178.611 176.600 0.024 0.000 1.040 174 E CA 1.758 58.162 56.400 0.006 0.000 0.847 174 E CB 0.047 29.767 29.700 0.033 0.000 0.755 174 E HN 0.192 nan 8.360 nan 0.000 0.459 175 Q N -0.006 119.776 119.800 -0.030 0.000 2.050 175 Q HA -0.147 4.169 4.340 -0.040 0.000 0.202 175 Q C 2.473 178.541 176.000 0.114 0.000 0.980 175 Q CA 1.337 57.153 55.803 0.023 0.000 0.840 175 Q CB -0.364 28.304 28.738 -0.118 0.000 0.898 175 Q HN 0.497 nan 8.270 nan 0.000 0.424 176 I N 1.392 121.959 120.570 -0.006 0.000 2.226 176 I HA -0.283 3.863 4.170 -0.040 0.000 0.245 176 I C 1.847 178.009 176.117 0.074 0.000 1.100 176 I CA 0.887 62.156 61.300 -0.051 0.000 1.374 176 I CB -0.393 37.408 38.000 -0.330 0.000 1.057 176 I HN 0.164 nan 8.210 nan 0.000 0.413 177 N N 0.903 119.630 118.700 0.045 0.000 2.058 177 N HA -0.198 4.518 4.740 -0.040 0.000 0.191 177 N C 1.906 177.499 175.510 0.138 0.000 1.037 177 N CA 1.267 54.362 53.050 0.075 0.000 0.848 177 N CB -0.491 38.026 38.487 0.049 0.000 1.021 177 N HN 0.272 nan 8.380 nan 0.000 0.422 178 R N -0.150 120.442 120.500 0.153 0.000 2.096 178 R HA -0.133 4.183 4.340 -0.040 0.000 0.240 178 R C 2.190 178.625 176.300 0.224 0.000 1.139 178 R CA 1.223 57.434 56.100 0.186 0.000 0.952 178 R CB -0.509 29.912 30.300 0.202 0.000 0.854 178 R HN 0.214 nan 8.270 nan 0.000 0.436 179 F N 1.611 121.621 119.950 0.100 0.000 2.011 179 F HA -0.332 4.181 4.527 -0.024 0.000 0.296 179 F C 2.013 177.877 175.800 0.107 0.000 1.144 179 F CA 2.196 60.267 58.000 0.119 0.000 1.185 179 F CB -0.287 38.807 39.000 0.157 0.000 0.961 179 F HN 0.122 nan 8.300 nan 0.000 0.485 180 D N -0.256 120.451 120.400 0.513 0.000 2.123 180 D HA -0.228 4.388 4.640 -0.040 0.000 0.196 180 D C 1.999 178.399 176.300 0.167 0.000 0.992 180 D CA 1.707 55.918 54.000 0.352 0.000 0.833 180 D CB -0.342 40.602 40.800 0.240 0.000 0.954 180 D HN 0.402 nan 8.370 nan 0.000 0.455 181 E N 1.049 121.331 120.200 0.136 0.000 2.023 181 E HA -0.173 4.153 4.350 -0.040 0.000 0.196 181 E C 2.338 178.965 176.600 0.044 0.000 1.003 181 E CA 0.898 57.347 56.400 0.083 0.000 0.809 181 E CB -0.394 29.359 29.700 0.088 0.000 0.755 181 E HN 0.175 nan 8.360 nan 0.000 0.449 182 L N 0.160 121.408 121.223 0.042 0.000 1.971 182 L HA -0.269 4.046 4.340 -0.040 0.000 0.215 182 L C 2.576 179.389 176.870 -0.096 0.000 1.072 182 L CA 1.665 56.499 54.840 -0.009 0.000 0.758 182 L CB -0.756 41.302 42.059 -0.003 0.000 0.889 182 L HN 0.285 nan 8.230 nan 0.000 0.433 183 A N -0.456 122.262 122.820 -0.172 0.000 1.884 183 A HA -0.320 3.975 4.320 -0.040 0.000 0.219 183 A C 2.186 179.639 177.584 -0.219 0.000 1.197 183 A CA 2.209 54.049 52.037 -0.328 0.000 0.637 183 A CB -0.778 17.986 19.000 -0.394 0.000 0.827 183 A HN 0.507 nan 8.150 nan 0.000 0.450 184 E N 0.055 120.208 120.200 -0.078 0.000 2.169 184 E HA -0.212 4.114 4.350 -0.040 0.000 0.202 184 E C 0.171 176.743 176.600 -0.047 0.000 1.016 184 E CA 1.350 57.733 56.400 -0.029 0.000 0.817 184 E CB -0.239 29.473 29.700 0.021 0.000 0.736 184 E HN 0.912 nan 8.360 nan 0.000 0.462 185 N N -0.182 118.485 118.700 -0.055 0.000 2.644 185 N HA 0.105 4.821 4.740 -0.040 0.000 0.313 185 N C -1.147 174.325 175.510 -0.064 0.000 1.863 185 N CA -0.118 52.904 53.050 -0.047 0.000 0.918 185 N CB 1.273 39.747 38.487 -0.022 0.000 1.320 185 N HN -0.209 nan 8.380 nan 0.000 0.490 186 S N 0.299 115.935 115.700 -0.106 0.000 2.566 186 S HA 0.484 4.930 4.470 -0.040 0.000 0.298 186 S C 0.445 174.983 174.600 -0.103 0.000 1.083 186 S CA -0.601 57.532 58.200 -0.112 0.000 0.978 186 S CB 1.853 64.952 63.200 -0.168 0.000 1.073 186 S HN 0.487 nan 8.310 nan 0.000 0.491 187 T N 0.502 115.011 114.554 -0.075 0.000 2.716 187 T HA 0.068 4.393 4.350 -0.040 0.000 0.335 187 T C 1.009 175.669 174.700 -0.066 0.000 1.081 187 T CA -0.104 61.963 62.100 -0.055 0.000 1.073 187 T CB 0.251 69.096 68.868 -0.037 0.000 0.993 187 T HN 0.538 nan 8.240 nan 0.000 0.547 188 E N 0.278 120.455 120.200 -0.038 0.000 2.072 188 E HA -0.146 4.180 4.350 -0.040 0.000 0.191 188 E C 2.103 178.693 176.600 -0.016 0.000 0.985 188 E CA 1.329 57.715 56.400 -0.024 0.000 0.801 188 E CB -0.386 29.313 29.700 -0.001 0.000 0.750 188 E HN 0.922 nan 8.360 nan 0.000 0.452 189 E N 0.921 121.113 120.200 -0.013 0.000 2.038 189 E HA -0.156 4.169 4.350 -0.040 0.000 0.195 189 E C 2.143 178.735 176.600 -0.013 0.000 1.000 189 E CA 1.357 57.755 56.400 -0.004 0.000 0.803 189 E CB 0.086 29.784 29.700 -0.005 0.000 0.750 189 E HN 0.014 nan 8.360 nan 0.000 0.448 190 V N 1.242 121.132 119.914 -0.041 0.000 2.490 190 V HA -0.238 3.858 4.120 -0.040 0.000 0.250 190 V C 2.503 178.545 176.094 -0.087 0.000 1.061 190 V CA 2.013 64.276 62.300 -0.062 0.000 1.064 190 V CB -0.545 31.229 31.823 -0.082 0.000 0.670 190 V HN 0.254 nan 8.190 nan 0.000 0.461 191 R N 0.258 120.682 120.500 -0.126 0.000 2.066 191 R HA -0.078 4.238 4.340 -0.040 0.000 0.232 191 R C 2.481 178.840 176.300 0.099 0.000 1.131 191 R CA 1.459 57.429 56.100 -0.217 0.000 0.955 191 R CB -0.689 29.418 30.300 -0.322 0.000 0.851 191 R HN 0.499 nan 8.270 nan 0.000 0.432 192 A N 1.533 124.420 122.820 0.111 0.000 1.978 192 A HA -0.131 4.165 4.320 -0.040 0.000 0.220 192 A C 1.246 178.920 177.584 0.149 0.000 1.170 192 A CA 1.076 53.207 52.037 0.157 0.000 0.636 192 A CB -0.221 18.837 19.000 0.097 0.000 0.810 192 A HN 0.021 nan 8.150 nan 0.000 0.448 196 E N 1.570 121.913 120.200 0.239 0.000 2.070 196 E HA -0.223 4.103 4.350 -0.040 0.000 0.197 196 E C 1.125 177.874 176.600 0.247 0.000 1.004 196 E CA 1.942 58.454 56.400 0.188 0.000 0.805 196 E CB -0.130 29.651 29.700 0.136 0.000 0.744 196 E HN 0.369 nan 8.360 nan 0.000 0.451 197 N N -0.766 118.124 118.700 0.317 0.000 2.166 197 N HA -0.151 4.565 4.740 -0.040 0.000 0.186 197 N C 1.827 177.630 175.510 0.489 0.000 1.019 197 N CA 0.976 54.279 53.050 0.421 0.000 0.856 197 N CB -0.221 38.454 38.487 0.313 0.000 0.993 197 N HN 0.143 nan 8.380 nan 0.000 0.426 198 F N 1.874 122.033 119.950 0.349 0.000 2.075 198 F HA -0.184 4.316 4.527 -0.045 0.000 0.297 198 F C 2.156 178.129 175.800 0.288 0.000 1.113 198 F CA 1.146 59.379 58.000 0.388 0.000 1.218 198 F CB -0.429 38.840 39.000 0.449 0.000 0.984 198 F HN -0.234 nan 8.300 nan 0.000 0.472 199 V N 0.796 120.992 119.914 0.469 0.000 2.343 199 V HA -0.312 3.783 4.120 -0.040 0.000 0.247 199 V C 2.380 178.418 176.094 -0.093 0.000 1.051 199 V CA 2.126 64.577 62.300 0.251 0.000 1.036 199 V CB -0.628 31.341 31.823 0.245 0.000 0.654 199 V HN 0.383 nan 8.190 nan 0.000 0.451 200 I N -0.038 120.458 120.570 -0.123 0.000 2.226 200 I HA -0.208 3.938 4.170 -0.040 0.000 0.245 200 I C 2.548 178.468 176.117 -0.328 0.000 1.100 200 I CA 1.577 62.641 61.300 -0.394 0.000 1.374 200 I CB -0.391 37.338 38.000 -0.452 0.000 1.057 200 I HN 0.243 nan 8.210 nan 0.000 0.413 201 S N 0.258 115.945 115.700 -0.022 0.000 2.382 201 S HA -0.168 4.278 4.470 -0.040 0.000 0.228 201 S C 2.197 176.710 174.600 -0.145 0.000 1.027 201 S CA 1.581 59.863 58.200 0.136 0.000 0.991 201 S CB -0.230 63.204 63.200 0.391 0.000 0.823 201 S HN 0.388 nan 8.310 nan 0.000 0.469 202 S N 0.693 116.296 115.700 -0.161 0.000 2.348 202 S HA -0.142 4.304 4.470 -0.040 0.000 0.221 202 S C 1.626 176.076 174.600 -0.249 0.000 1.033 202 S CA 1.421 59.520 58.200 -0.169 0.000 1.010 202 S CB -0.602 62.673 63.200 0.125 0.000 0.891 202 S HN 0.674 nan 8.310 nan 0.000 0.442 203 Y N 1.190 121.062 120.300 -0.713 0.000 2.102 203 Y HA -0.313 4.213 4.550 -0.040 0.000 0.280 203 Y C 2.025 177.549 175.900 -0.628 0.000 1.178 203 Y CA 1.735 59.160 58.100 -1.126 0.000 1.146 203 Y CB -0.594 36.959 38.460 -1.512 0.000 0.968 203 Y HN 0.228 nan 8.280 nan 0.000 0.504 204 Y N 0.209 120.146 120.300 -0.605 0.000 2.314 204 Y HA -0.106 4.418 4.550 -0.043 0.000 0.293 204 Y C 2.497 177.887 175.900 -0.849 0.000 1.129 204 Y CA 1.548 59.143 58.100 -0.841 0.000 1.201 204 Y CB -0.661 37.033 38.460 -1.277 0.000 0.999 204 Y HN 0.189 nan 8.280 nan 0.000 0.541 205 E N -0.605 119.233 120.200 -0.603 0.000 2.077 205 E HA -0.238 4.088 4.350 -0.040 0.000 0.193 205 E C 2.046 178.373 176.600 -0.454 0.000 0.989 205 E CA 1.256 57.352 56.400 -0.507 0.000 0.800 205 E CB -0.627 28.859 29.700 -0.358 0.000 0.746 205 E HN 0.532 nan 8.360 nan 0.000 0.452 206 Y N 0.587 120.697 120.300 -0.317 0.000 2.181 206 Y HA -0.184 4.341 4.550 -0.041 0.000 0.288 206 Y C 2.166 177.974 175.900 -0.152 0.000 1.146 206 Y CA 1.941 60.008 58.100 -0.055 0.000 1.164 206 Y CB -0.389 38.135 38.460 0.106 0.000 0.982 206 Y HN 0.043 nan 8.280 nan 0.000 0.515 207 Q N -0.237 119.292 119.800 -0.451 0.000 2.167 207 Q HA -0.148 4.168 4.340 -0.040 0.000 0.202 207 Q C 2.096 177.873 176.000 -0.372 0.000 0.970 207 Q CA 1.661 57.168 55.803 -0.493 0.000 0.855 207 Q CB -0.862 27.563 28.738 -0.523 0.000 0.911 207 Q HN 0.625 nan 8.270 nan 0.000 0.438 208 F N -1.409 118.210 119.950 -0.551 0.000 2.126 208 F HA -0.239 4.265 4.527 -0.039 0.000 0.299 208 F C 1.299 176.765 175.800 -0.556 0.000 1.096 208 F CA 1.429 59.100 58.000 -0.548 0.000 1.255 208 F CB -0.122 38.463 39.000 -0.692 0.000 0.997 208 F HN 0.185 nan 8.300 nan 0.000 0.479 209 W N 0.441 121.505 121.300 -0.393 0.000 2.333 209 W HA -0.033 4.604 4.660 -0.039 0.000 0.316 209 W C 2.114 178.261 176.519 -0.619 0.000 1.215 209 W CA 0.450 57.334 57.345 -0.770 0.000 1.278 209 W CB -1.388 27.272 29.460 -1.333 0.000 1.154 209 W HN 0.007 nan 8.180 nan 0.000 0.486 213 Y N 1.944 122.266 120.300 0.037 0.000 2.315 213 Y HA -0.086 4.440 4.550 -0.040 0.000 0.288 213 Y C 2.027 177.947 175.900 0.033 0.000 1.154 213 Y CA 2.411 60.648 58.100 0.229 0.000 1.229 213 Y CB 0.039 38.700 38.460 0.334 0.000 0.980 213 Y HN 0.386 nan 8.280 nan 0.000 0.540 214 R N -0.385 120.098 120.500 -0.029 0.000 2.397 214 R HA 0.155 4.471 4.340 -0.040 0.000 0.241 214 R C 0.194 176.303 176.300 -0.320 0.000 0.914 214 R CA 0.115 56.130 56.100 -0.142 0.000 1.071 214 R CB 0.225 30.483 30.300 -0.069 0.000 1.116 214 R HN 0.012 nan 8.270 nan 0.000 0.524 215 K N 1.976 122.005 120.400 -0.618 0.000 3.035 215 K HA -0.219 4.077 4.320 -0.040 0.000 0.262 215 K C -0.391 175.792 176.600 -0.694 0.000 1.024 215 K CA 0.775 56.333 56.287 -1.215 0.000 0.748 215 K CB -1.142 30.963 32.500 -0.660 0.000 1.247 215 K HN 0.432 nan 8.250 nan 0.000 0.482 216 E N 0.460 120.414 120.200 -0.411 0.000 2.608 216 E HA 0.037 4.363 4.350 -0.040 0.000 0.259 216 E C 0.647 177.196 176.600 -0.085 0.000 0.951 216 E CA 0.717 57.011 56.400 -0.178 0.000 0.945 216 E CB 0.378 29.977 29.700 -0.167 0.000 0.916 216 E HN 0.384 nan 8.360 nan 0.000 0.477 217 G N 3.055 111.799 108.800 -0.093 0.000 3.016 217 G HA2 0.251 4.187 3.960 -0.040 0.000 0.270 217 G HA3 0.251 4.187 3.960 -0.040 0.000 0.270 217 G C -0.617 174.217 174.900 -0.110 0.000 1.352 217 G CA -0.722 44.351 45.100 -0.045 0.000 1.060 217 G HN 0.774 nan 8.290 nan 0.000 0.538 218 W N -0.635 120.637 121.300 -0.047 0.000 2.737 218 W HA 0.197 4.831 4.660 -0.042 0.000 0.262 218 W C 2.513 179.010 176.519 -0.036 0.000 1.282 218 W CA 0.620 57.935 57.345 -0.051 0.000 1.386 218 W CB 0.280 29.694 29.460 -0.078 0.000 1.099 218 W HN 0.358 nan 8.180 nan 0.000 0.621 219 S N 0.343 116.148 115.700 0.175 0.000 2.562 219 S HA -0.110 4.336 4.470 -0.040 0.000 0.221 219 S C 0.952 175.583 174.600 0.051 0.000 0.975 219 S CA 0.860 59.117 58.200 0.096 0.000 0.918 219 S CB -0.263 62.978 63.200 0.068 0.000 0.772 219 S HN 0.169 nan 8.310 nan 0.000 0.531 220 D N 2.321 122.737 120.400 0.026 0.000 2.133 220 D HA -0.132 4.484 4.640 -0.040 0.000 0.195 220 D C 2.265 178.569 176.300 0.007 0.000 0.997 220 D CA 1.636 55.636 54.000 -0.000 0.000 0.840 220 D CB -0.618 40.163 40.800 -0.032 0.000 0.947 220 D HN 0.495 nan 8.370 nan 0.000 0.452 221 S N 0.858 116.566 115.700 0.014 0.000 2.369 221 S HA -0.266 4.180 4.470 -0.040 0.000 0.225 221 S C 2.184 176.800 174.600 0.026 0.000 1.043 221 S CA 1.836 60.049 58.200 0.022 0.000 1.074 221 S CB -0.782 62.441 63.200 0.038 0.000 0.962 221 S HN 0.310 nan 8.310 nan 0.000 0.433 222 A N 1.356 124.196 122.820 0.033 0.000 1.930 222 A HA 0.266 4.562 4.320 -0.040 0.000 0.215 222 A C 2.277 179.873 177.584 0.021 0.000 1.176 222 A CA 1.051 53.105 52.037 0.028 0.000 0.632 222 A CB -0.709 18.310 19.000 0.032 0.000 0.819 222 A HN 0.550 nan 8.150 nan 0.000 0.445 223 I N -0.331 120.251 120.570 0.019 0.000 2.252 223 I HA -0.246 3.900 4.170 -0.040 0.000 0.245 223 I C 2.478 178.601 176.117 0.010 0.000 1.102 223 I CA 1.684 62.992 61.300 0.013 0.000 1.385 223 I CB -0.175 37.831 38.000 0.011 0.000 1.064 223 I HN 0.334 nan 8.210 nan 0.000 0.414 224 K N 0.702 121.107 120.400 0.009 0.000 2.152 224 K HA -0.256 4.039 4.320 -0.040 0.000 0.206 224 K C 1.996 178.602 176.600 0.009 0.000 1.048 224 K CA 1.730 58.021 56.287 0.008 0.000 0.933 224 K CB 0.070 32.575 32.500 0.007 0.000 0.721 224 K HN 0.376 nan 8.250 nan 0.000 0.447 225 E N -0.250 119.958 120.200 0.012 0.000 2.083 225 E HA -0.005 4.321 4.350 -0.040 0.000 0.193 225 E C 0.432 177.039 176.600 0.011 0.000 0.950 225 E CA 0.099 56.506 56.400 0.012 0.000 0.849 225 E CB 0.353 30.062 29.700 0.015 0.000 0.827 225 E HN -0.010 nan 8.360 nan 0.000 0.465 226 V N 0.000 119.921 119.914 0.011 0.000 2.409 226 V HA 0.000 4.096 4.120 -0.040 0.000 0.244 226 V CA 0.000 62.306 62.300 0.010 0.000 1.235 226 V CB 0.000 31.829 31.823 0.010 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556