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 2qkm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSFTNATFSQ VLDDLSARFI LNLPAEEQSS VERLCFQIEQ AHWFYEDFIR DATA SEQUENCE AQNDQLPSLG LRVFSAKLFA HCXXXWKWSK VHEEAFDDFL RYKTRIPVRG DATA SEQUENCE AIMLDMSMQQ CVLVXXXXXX XXWGFPKGKI DKDESDVDCA IREVYEETGF DATA SEQUENCE DCSSRINPNE FIDMTIRGQN VRLYIIPGIS LDTRFESRXX XXXXXIEWHN DATA SEQUENCE LMDLPTXXXX XXXXXXXXXY MVIPFLAPLK KWI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 S N -1.353 114.358 115.700 0.018 0.000 3.050 2 S HA 0.382 4.852 4.470 0.001 0.000 0.261 2 S C 0.140 174.556 174.600 -0.307 0.000 1.057 2 S CA -0.196 57.916 58.200 -0.148 0.000 1.012 2 S CB 0.167 63.279 63.200 -0.145 0.000 0.919 2 S HN 0.432 nan 8.310 nan 0.000 0.429 3 F N 1.935 121.926 119.950 0.068 0.000 2.688 3 F HA 0.344 4.871 4.527 -0.000 0.000 0.310 3 F C 1.885 177.727 175.800 0.071 0.000 1.098 3 F CA 0.133 58.183 58.000 0.084 0.000 1.228 3 F CB 0.267 39.335 39.000 0.112 0.000 1.042 3 F HN 0.082 nan 8.300 nan 0.000 0.557 4 T N 0.762 115.421 114.554 0.175 0.000 2.721 4 T HA -0.234 4.116 4.350 0.001 0.000 0.268 4 T C 1.714 176.479 174.700 0.108 0.000 1.038 4 T CA 2.030 64.202 62.100 0.120 0.000 1.145 4 T CB -0.287 68.626 68.868 0.075 0.000 0.858 4 T HN 0.353 nan 8.240 nan 0.000 0.459 5 N N 0.850 119.606 118.700 0.094 0.000 2.205 5 N HA 0.307 5.048 4.740 0.001 0.000 0.201 5 N C 0.187 175.761 175.510 0.108 0.000 1.128 5 N CA -0.045 53.055 53.050 0.084 0.000 0.867 5 N CB -0.101 38.418 38.487 0.053 0.000 0.996 5 N HN 0.338 nan 8.380 nan 0.000 0.503 6 A N 1.281 124.190 122.820 0.149 0.000 2.492 6 A HA 0.381 4.701 4.320 0.001 0.000 0.254 6 A C 0.826 178.532 177.584 0.203 0.000 1.091 6 A CA -0.084 52.062 52.037 0.183 0.000 0.768 6 A CB -0.447 18.727 19.000 0.289 0.000 1.028 6 A HN 0.457 nan 8.150 nan 0.000 0.498 7 T N 0.410 115.073 114.554 0.181 0.000 2.898 7 T HA 0.222 4.572 4.350 0.001 0.000 0.301 7 T C 0.836 175.699 174.700 0.272 0.000 1.049 7 T CA 0.067 62.295 62.100 0.214 0.000 1.095 7 T CB 0.185 69.161 68.868 0.180 0.000 0.976 7 T HN 0.594 nan 8.240 nan 0.000 0.539 8 F N 2.148 122.197 119.950 0.165 0.000 2.147 8 F HA -0.147 4.380 4.527 0.000 0.000 0.301 8 F C 2.754 178.649 175.800 0.160 0.000 1.084 8 F CA 2.220 60.329 58.000 0.181 0.000 1.268 8 F CB -0.769 38.328 39.000 0.162 0.000 1.009 8 F HN 0.703 nan 8.300 nan 0.000 0.486 9 S N -0.588 115.251 115.700 0.232 0.000 2.383 9 S HA -0.211 4.259 4.470 0.001 0.000 0.227 9 S C 1.942 176.566 174.600 0.040 0.000 1.026 9 S CA 1.470 59.783 58.200 0.189 0.000 0.981 9 S CB -0.296 63.085 63.200 0.302 0.000 0.818 9 S HN 0.630 nan 8.310 nan 0.000 0.472 10 Q N -0.048 119.804 119.800 0.087 0.000 2.172 10 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 10 Q C 2.208 178.258 176.000 0.083 0.000 0.964 10 Q CA 1.266 57.118 55.803 0.081 0.000 0.855 10 Q CB -0.142 28.666 28.738 0.116 0.000 0.918 10 Q HN 0.431 nan 8.270 nan 0.000 0.444 11 V N 1.188 121.147 119.914 0.074 0.000 2.358 11 V HA -0.236 3.884 4.120 0.001 0.000 0.246 11 V C 2.166 178.224 176.094 -0.059 0.000 1.047 11 V CA 1.432 63.794 62.300 0.104 0.000 1.035 11 V CB -0.416 31.476 31.823 0.114 0.000 0.658 11 V HN 0.356 nan 8.190 nan 0.000 0.452 12 L N -0.351 120.685 121.223 -0.312 0.000 2.056 12 L HA -0.166 4.174 4.340 0.001 0.000 0.207 12 L C 2.410 179.089 176.870 -0.319 0.000 1.078 12 L CA 1.646 56.239 54.840 -0.411 0.000 0.749 12 L CB -0.931 40.705 42.059 -0.706 0.000 0.901 12 L HN 0.335 nan 8.230 nan 0.000 0.433 13 D N 0.196 120.405 120.400 -0.319 0.000 2.116 13 D HA -0.250 4.391 4.640 0.001 0.000 0.193 13 D C 1.752 178.019 176.300 -0.054 0.000 0.998 13 D CA 1.691 55.590 54.000 -0.167 0.000 0.836 13 D CB -0.274 40.482 40.800 -0.073 0.000 0.951 13 D HN 0.345 nan 8.370 nan 0.000 0.449 14 D N -0.421 119.991 120.400 0.020 0.000 2.117 14 D HA -0.091 4.549 4.640 0.001 0.000 0.197 14 D C 2.085 178.430 176.300 0.075 0.000 0.987 14 D CA 0.680 54.737 54.000 0.094 0.000 0.829 14 D CB -0.045 40.925 40.800 0.284 0.000 0.961 14 D HN 0.116 nan 8.370 nan 0.000 0.460 15 L N -0.179 121.098 121.223 0.090 0.000 2.141 15 L HA -0.080 4.260 4.340 0.001 0.000 0.209 15 L C 2.527 179.485 176.870 0.146 0.000 1.094 15 L CA 0.627 55.575 54.840 0.180 0.000 0.763 15 L CB -0.299 41.867 42.059 0.180 0.000 0.908 15 L HN 0.022 nan 8.230 nan 0.000 0.437 16 S N 0.177 115.886 115.700 0.015 0.000 2.368 16 S HA -0.184 4.286 4.470 0.001 0.000 0.225 16 S C 2.209 176.801 174.600 -0.013 0.000 1.030 16 S CA 1.351 59.538 58.200 -0.021 0.000 0.999 16 S CB -0.278 62.875 63.200 -0.077 0.000 0.844 16 S HN 0.512 nan 8.310 nan 0.000 0.459 17 A N 1.467 124.270 122.820 -0.028 0.000 1.897 17 A HA 0.001 4.322 4.320 0.001 0.000 0.215 17 A C 2.067 179.585 177.584 -0.110 0.000 1.181 17 A CA 1.212 53.215 52.037 -0.055 0.000 0.620 17 A CB -0.474 18.496 19.000 -0.049 0.000 0.821 17 A HN 0.391 nan 8.150 nan 0.000 0.443 18 R N -2.565 117.840 120.500 -0.159 0.000 2.189 18 R HA -0.048 4.292 4.340 0.001 0.000 0.223 18 R C 0.793 176.668 176.300 -0.708 0.000 1.092 18 R CA 1.587 57.414 56.100 -0.454 0.000 0.989 18 R CB -0.078 29.873 30.300 -0.582 0.000 0.876 18 R HN 0.561 nan 8.270 nan 0.000 0.457 19 F N -1.451 118.437 119.950 -0.103 0.000 2.334 19 F HA 0.238 4.765 4.527 0.000 0.000 0.269 19 F C 0.915 176.685 175.800 -0.050 0.000 0.879 19 F CA -0.569 57.386 58.000 -0.075 0.000 1.102 19 F CB 0.147 39.103 39.000 -0.074 0.000 1.032 19 F HN -0.240 nan 8.300 nan 0.000 0.782 20 I N 0.396 121.044 120.570 0.131 0.000 3.653 20 I HA 0.173 4.344 4.170 0.001 0.000 0.268 20 I C 1.799 177.910 176.117 -0.009 0.000 1.287 20 I CA -0.513 60.806 61.300 0.032 0.000 0.839 20 I CB 0.166 38.149 38.000 -0.028 0.000 1.644 20 I HN 0.248 nan 8.210 nan 0.000 0.767 21 L N -0.957 120.245 121.223 -0.035 0.000 4.894 21 L HA -0.307 4.034 4.340 0.001 0.000 0.391 21 L C 0.441 177.289 176.870 -0.037 0.000 0.780 21 L CA 1.519 56.333 54.840 -0.043 0.000 2.289 21 L CB -0.991 41.041 42.059 -0.045 0.000 1.102 21 L HN 0.712 nan 8.230 nan 0.000 0.635 22 N N 0.804 119.483 118.700 -0.034 0.000 2.660 22 N HA 0.457 5.198 4.740 0.001 0.000 0.316 22 N C -0.559 174.936 175.510 -0.024 0.000 1.774 22 N CA -0.011 53.018 53.050 -0.035 0.000 0.946 22 N CB 0.689 39.147 38.487 -0.048 0.000 1.322 22 N HN 0.260 nan 8.380 nan 0.000 0.492 23 L N 0.939 122.153 121.223 -0.016 0.000 2.343 23 L HA 0.520 4.860 4.340 0.001 0.000 0.275 23 L C -1.660 175.205 176.870 -0.008 0.000 1.056 23 L CA -1.639 53.200 54.840 -0.002 0.000 0.804 23 L CB 0.388 42.451 42.059 0.008 0.000 1.203 23 L HN -0.064 nan 8.230 nan 0.000 0.440 24 P HA 0.015 nan 4.420 nan 0.000 0.270 24 P C 0.260 177.554 177.300 -0.011 0.000 1.221 24 P CA -0.128 62.968 63.100 -0.006 0.000 0.788 24 P CB 0.564 32.264 31.700 -0.000 0.000 0.904 25 A N 1.268 124.080 122.820 -0.014 0.000 1.849 25 A HA -0.271 4.049 4.320 0.001 0.000 0.217 25 A C 1.939 179.514 177.584 -0.016 0.000 1.202 25 A CA 2.138 54.164 52.037 -0.018 0.000 0.629 25 A CB -1.479 17.510 19.000 -0.017 0.000 0.834 25 A HN 0.711 nan 8.150 nan 0.000 0.447 26 E N 0.036 120.229 120.200 -0.012 0.000 2.136 26 E HA -0.234 4.117 4.350 0.001 0.000 0.202 26 E C 1.031 177.624 176.600 -0.011 0.000 1.019 26 E CA 1.594 57.987 56.400 -0.011 0.000 0.819 26 E CB -0.246 29.449 29.700 -0.008 0.000 0.739 26 E HN 0.752 nan 8.360 nan 0.000 0.458 27 E N 0.417 120.612 120.200 -0.008 0.000 2.303 27 E HA -0.007 4.344 4.350 0.001 0.000 0.211 27 E C 0.178 176.771 176.600 -0.011 0.000 1.223 27 E CA -0.088 56.309 56.400 -0.005 0.000 1.344 27 E CB 0.321 30.026 29.700 0.008 0.000 1.299 27 E HN -0.008 nan 8.360 nan 0.000 0.441 28 Q N 0.086 119.875 119.800 -0.020 0.000 2.217 28 Q HA 0.224 4.565 4.340 0.001 0.000 0.340 28 Q C -0.534 175.445 176.000 -0.034 0.000 0.893 28 Q CA -0.139 55.647 55.803 -0.029 0.000 1.142 28 Q CB 0.503 29.221 28.738 -0.034 0.000 1.288 28 Q HN -0.034 nan 8.270 nan 0.000 0.426 29 S N -1.273 114.409 115.700 -0.030 0.000 3.022 29 S HA 0.313 4.783 4.470 0.001 0.000 0.247 29 S C -0.849 173.730 174.600 -0.036 0.000 0.845 29 S CA -0.292 57.891 58.200 -0.029 0.000 1.104 29 S CB 0.763 63.953 63.200 -0.018 0.000 1.228 29 S HN 0.097 nan 8.310 nan 0.000 0.532 30 S N 1.299 116.969 115.700 -0.049 0.000 2.571 30 S HA 0.435 4.906 4.470 0.001 0.000 0.284 30 S C 0.990 175.534 174.600 -0.093 0.000 1.128 30 S CA -0.564 57.601 58.200 -0.058 0.000 0.970 30 S CB 1.361 64.541 63.200 -0.033 0.000 1.039 30 S HN 0.274 nan 8.310 nan 0.000 0.485 31 V N 2.415 122.247 119.914 -0.137 0.000 2.788 31 V HA 0.137 4.258 4.120 0.001 0.000 0.251 31 V C 2.065 178.072 176.094 -0.144 0.000 1.068 31 V CA 0.876 63.069 62.300 -0.178 0.000 1.090 31 V CB -0.671 31.012 31.823 -0.235 0.000 0.710 31 V HN 0.772 nan 8.190 nan 0.000 0.467 32 E N 0.954 121.103 120.200 -0.085 0.000 2.033 32 E HA -0.238 4.112 4.350 0.001 0.000 0.199 32 E C 2.423 179.046 176.600 0.038 0.000 1.011 32 E CA 1.595 57.989 56.400 -0.011 0.000 0.815 32 E CB -0.398 29.309 29.700 0.012 0.000 0.755 32 E HN 0.398 nan 8.360 nan 0.000 0.451 33 R N 0.890 121.405 120.500 0.024 0.000 2.103 33 R HA -0.164 4.176 4.340 0.001 0.000 0.242 33 R C 2.454 178.825 176.300 0.120 0.000 1.142 33 R CA 0.938 57.088 56.100 0.084 0.000 0.960 33 R CB -1.028 29.297 30.300 0.041 0.000 0.858 33 R HN 0.190 nan 8.270 nan 0.000 0.439 34 L N 0.248 121.480 121.223 0.015 0.000 1.994 34 L HA -0.179 4.161 4.340 0.001 0.000 0.208 34 L C 2.469 179.302 176.870 -0.063 0.000 1.071 34 L CA 1.787 56.611 54.840 -0.028 0.000 0.745 34 L CB -0.847 41.164 42.059 -0.080 0.000 0.892 34 L HN 0.168 nan 8.230 nan 0.000 0.431 35 C N -0.920 118.279 119.300 -0.169 0.000 2.413 35 C HA -0.184 4.277 4.460 0.001 0.000 0.276 35 C C 2.592 177.591 174.990 0.016 0.000 1.248 35 C CA 0.719 59.547 59.018 -0.318 0.000 1.742 35 C CB -1.456 25.991 27.740 -0.490 0.000 2.017 35 C HN 0.672 nan 8.230 nan 0.000 0.481 36 F N 1.751 121.694 119.950 -0.012 0.000 2.126 36 F HA -0.188 4.340 4.527 0.001 0.000 0.299 36 F C 2.503 178.345 175.800 0.070 0.000 1.096 36 F CA 1.752 59.791 58.000 0.065 0.000 1.255 36 F CB -0.421 38.621 39.000 0.071 0.000 0.997 36 F HN 0.197 nan 8.300 nan 0.000 0.479 37 Q N 0.270 120.089 119.800 0.031 0.000 2.172 37 Q HA -0.053 4.288 4.340 0.001 0.000 0.200 37 Q C 2.502 178.446 176.000 -0.095 0.000 0.964 37 Q CA 1.454 57.240 55.803 -0.028 0.000 0.855 37 Q CB -0.419 28.387 28.738 0.113 0.000 0.918 37 Q HN 0.518 nan 8.270 nan 0.000 0.444 38 I N 0.878 121.424 120.570 -0.040 0.000 2.226 38 I HA -0.249 3.922 4.170 0.001 0.000 0.245 38 I C 2.458 178.567 176.117 -0.013 0.000 1.100 38 I CA 1.138 62.458 61.300 0.033 0.000 1.374 38 I CB -0.191 37.855 38.000 0.077 0.000 1.057 38 I HN 0.254 nan 8.210 nan 0.000 0.413 39 E N 0.532 120.676 120.200 -0.094 0.000 2.153 39 E HA -0.241 4.109 4.350 0.001 0.000 0.194 39 E C 2.172 178.562 176.600 -0.350 0.000 0.988 39 E CA 0.992 57.259 56.400 -0.222 0.000 0.811 39 E CB 0.138 29.803 29.700 -0.057 0.000 0.746 39 E HN 0.487 nan 8.360 nan 0.000 0.466 40 Q N 0.014 119.604 119.800 -0.350 0.000 2.020 40 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 40 Q C 2.253 177.841 176.000 -0.686 0.000 0.982 40 Q CA 1.300 56.889 55.803 -0.355 0.000 0.838 40 Q CB -0.388 28.163 28.738 -0.313 0.000 0.899 40 Q HN 0.312 nan 8.270 nan 0.000 0.423 41 A N 0.989 123.175 122.820 -1.058 0.000 1.873 41 A HA -0.297 4.023 4.320 0.001 0.000 0.218 41 A C 1.945 179.208 177.584 -0.536 0.000 1.193 41 A CA 2.247 53.701 52.037 -0.971 0.000 0.629 41 A CB -1.154 17.631 19.000 -0.360 0.000 0.826 41 A HN 0.535 nan 8.150 nan 0.000 0.447 42 H N -1.846 116.724 119.070 -0.833 0.000 2.319 42 H HA -0.229 4.328 4.556 0.001 0.000 0.297 42 H C 1.877 176.816 175.328 -0.649 0.000 1.097 42 H CA 2.386 57.681 56.048 -1.255 0.000 1.285 42 H CB -0.430 28.581 29.762 -1.252 0.000 1.368 42 H HN 0.719 nan 8.280 nan 0.000 0.495 43 W N -0.872 120.233 121.300 -0.325 0.000 2.388 43 W HA -0.105 4.555 4.660 0.001 0.000 0.294 43 W C 2.267 178.651 176.519 -0.227 0.000 1.212 43 W CA 0.366 57.541 57.345 -0.283 0.000 1.271 43 W CB -0.495 28.876 29.460 -0.148 0.000 1.126 43 W HN 0.153 nan 8.180 nan 0.000 0.535 44 F N -0.039 119.909 119.950 -0.004 0.000 2.102 44 F HA -0.307 4.221 4.527 0.002 0.000 0.298 44 F C 2.568 178.393 175.800 0.042 0.000 1.105 44 F CA 1.920 60.023 58.000 0.172 0.000 1.239 44 F CB -0.943 38.215 39.000 0.264 0.000 0.991 44 F HN -0.063 nan 8.300 nan 0.000 0.474 45 Y N 1.334 121.641 120.300 0.012 0.000 2.097 45 Y HA -0.256 4.295 4.550 0.002 0.000 0.282 45 Y C 2.435 178.191 175.900 -0.240 0.000 1.152 45 Y CA 2.209 60.221 58.100 -0.148 0.000 1.136 45 Y CB -0.559 37.742 38.460 -0.265 0.000 0.975 45 Y HN 0.041 nan 8.280 nan 0.000 0.498 46 E N 0.175 120.188 120.200 -0.312 0.000 2.077 46 E HA -0.173 4.178 4.350 0.001 0.000 0.193 46 E C 1.698 178.073 176.600 -0.374 0.000 0.989 46 E CA 1.585 57.781 56.400 -0.339 0.000 0.800 46 E CB -0.238 29.343 29.700 -0.199 0.000 0.746 46 E HN 0.631 nan 8.360 nan 0.000 0.452 47 D N -1.143 118.968 120.400 -0.482 0.000 2.216 47 D HA -0.005 4.636 4.640 0.001 0.000 0.208 47 D C 1.625 177.409 176.300 -0.860 0.000 0.960 47 D CA 0.675 54.229 54.000 -0.744 0.000 0.861 47 D CB -0.117 40.032 40.800 -1.086 0.000 0.985 47 D HN 0.161 nan 8.370 nan 0.000 0.493 48 F N -0.003 119.696 119.950 -0.417 0.000 2.490 48 F HA 0.314 4.841 4.527 -0.001 0.000 0.280 48 F C 2.224 177.789 175.800 -0.391 0.000 1.030 48 F CA -0.246 57.483 58.000 -0.452 0.000 1.367 48 F CB -0.500 38.044 39.000 -0.760 0.000 1.131 48 F HN -0.200 nan 8.300 nan 0.000 0.632 49 I N 0.429 120.805 120.570 -0.322 0.000 2.142 49 I HA -0.253 3.917 4.170 0.001 0.000 0.240 49 I C 2.497 178.446 176.117 -0.280 0.000 1.078 49 I CA 1.403 62.483 61.300 -0.368 0.000 1.343 49 I CB -0.457 37.277 38.000 -0.444 0.000 1.046 49 I HN 0.053 nan 8.210 nan 0.000 0.405 50 R N 0.938 121.179 120.500 -0.432 0.000 2.083 50 R HA -0.154 4.186 4.340 0.001 0.000 0.237 50 R C 2.353 178.551 176.300 -0.170 0.000 1.137 50 R CA 1.541 57.444 56.100 -0.327 0.000 0.951 50 R CB -0.626 29.431 30.300 -0.405 0.000 0.851 50 R HN 0.377 nan 8.270 nan 0.000 0.434 51 A N 0.784 123.503 122.820 -0.168 0.000 2.194 51 A HA -0.203 4.118 4.320 0.001 0.000 0.220 51 A C 1.782 179.346 177.584 -0.034 0.000 1.162 51 A CA 1.310 53.289 52.037 -0.095 0.000 0.674 51 A CB -0.204 18.735 19.000 -0.101 0.000 0.789 51 A HN 0.396 nan 8.150 nan 0.000 0.470 52 Q N -2.042 117.749 119.800 -0.015 0.000 2.378 52 Q HA 0.117 4.458 4.340 0.001 0.000 0.229 52 Q C -0.412 175.620 176.000 0.054 0.000 0.882 52 Q CA -0.036 55.797 55.803 0.048 0.000 0.936 52 Q CB 0.480 29.293 28.738 0.125 0.000 1.092 52 Q HN 0.533 nan 8.270 nan 0.000 0.535 53 N N -0.210 118.507 118.700 0.028 0.000 2.324 53 N HA 0.078 4.818 4.740 0.001 0.000 0.285 53 N C -1.030 174.492 175.510 0.019 0.000 1.076 53 N CA -0.126 52.951 53.050 0.046 0.000 0.864 53 N CB 1.840 40.385 38.487 0.096 0.000 1.632 53 N HN -0.181 nan 8.380 nan 0.000 0.478 54 D N 1.019 121.435 120.400 0.028 0.000 2.216 54 D HA -0.098 4.543 4.640 0.001 0.000 0.208 54 D C 1.511 177.832 176.300 0.034 0.000 0.960 54 D CA 0.841 54.851 54.000 0.017 0.000 0.861 54 D CB 0.208 41.017 40.800 0.014 0.000 0.985 54 D HN 0.758 nan 8.370 nan 0.000 0.493 55 Q N 0.579 120.410 119.800 0.053 0.000 2.268 55 Q HA -0.143 4.198 4.340 0.001 0.000 0.210 55 Q C 0.497 176.545 176.000 0.080 0.000 0.988 55 Q CA 0.798 56.638 55.803 0.063 0.000 0.883 55 Q CB -0.504 28.281 28.738 0.078 0.000 0.911 55 Q HN 0.254 nan 8.270 nan 0.000 0.430 56 L N 3.620 124.911 121.223 0.113 0.000 2.361 56 L HA 0.334 4.675 4.340 0.001 0.000 0.278 56 L C -2.060 174.893 176.870 0.138 0.000 1.113 56 L CA -2.210 52.747 54.840 0.194 0.000 0.849 56 L CB 0.286 42.499 42.059 0.258 0.000 1.155 56 L HN 0.070 nan 8.230 nan 0.000 0.452 57 P HA 0.078 nan 4.420 nan 0.000 0.282 57 P C -0.596 176.825 177.300 0.200 0.000 1.249 57 P CA -0.529 62.635 63.100 0.105 0.000 0.806 57 P CB 1.579 33.293 31.700 0.023 0.000 0.984 58 S N 2.546 118.320 115.700 0.124 0.000 2.481 58 S HA 0.371 4.842 4.470 0.001 0.000 0.276 58 S C -0.159 174.544 174.600 0.171 0.000 1.247 58 S CA -0.469 57.815 58.200 0.140 0.000 1.053 58 S CB -0.846 62.392 63.200 0.063 0.000 0.925 58 S HN 0.263 nan 8.310 nan 0.000 0.491 59 L N 3.574 124.948 121.223 0.251 0.000 2.301 59 L HA 0.662 5.003 4.340 0.001 0.000 0.264 59 L C 1.049 178.080 176.870 0.268 0.000 1.016 59 L CA -1.276 53.706 54.840 0.237 0.000 0.821 59 L CB 1.709 43.936 42.059 0.279 0.000 1.346 59 L HN 0.732 nan 8.230 nan 0.000 0.429 60 G N -0.053 108.838 108.800 0.152 0.000 2.572 60 G HA2 0.284 4.245 3.960 0.001 0.000 0.261 60 G HA3 0.284 4.245 3.960 0.001 0.000 0.261 60 G C 0.515 175.340 174.900 -0.126 0.000 1.197 60 G CA -0.438 44.692 45.100 0.051 0.000 0.870 60 G HN 0.586 nan 8.290 nan 0.000 0.548 61 L N 0.393 121.356 121.223 -0.434 0.000 2.131 61 L HA 0.008 4.348 4.340 0.001 0.000 0.210 61 L C 2.660 179.388 176.870 -0.237 0.000 1.092 61 L CA 1.842 56.257 54.840 -0.707 0.000 0.759 61 L CB -0.272 41.413 42.059 -0.624 0.000 0.903 61 L HN 0.690 nan 8.230 nan 0.000 0.435 62 R N -1.297 119.096 120.500 -0.178 0.000 2.100 62 R HA -0.041 4.300 4.340 0.001 0.000 0.220 62 R C 1.938 178.198 176.300 -0.067 0.000 1.091 62 R CA 1.359 57.370 56.100 -0.147 0.000 0.986 62 R CB -0.037 30.161 30.300 -0.170 0.000 0.888 62 R HN 0.367 nan 8.270 nan 0.000 0.444 63 V N 0.897 120.799 119.914 -0.020 0.000 2.453 63 V HA -0.186 3.935 4.120 0.001 0.000 0.247 63 V C 1.992 178.138 176.094 0.088 0.000 1.048 63 V CA 1.558 63.875 62.300 0.029 0.000 1.049 63 V CB -0.768 31.086 31.823 0.052 0.000 0.672 63 V HN 0.293 nan 8.190 nan 0.000 0.457 64 F N 1.396 121.328 119.950 -0.030 0.000 2.098 64 F HA -0.127 4.401 4.527 0.001 0.000 0.294 64 F C 2.742 178.543 175.800 0.001 0.000 1.107 64 F CA 1.863 59.861 58.000 -0.002 0.000 1.234 64 F CB -0.627 38.381 39.000 0.013 0.000 1.002 64 F HN 0.054 nan 8.300 nan 0.000 0.472 65 S N 0.306 115.901 115.700 -0.175 0.000 2.365 65 S HA -0.251 4.219 4.470 0.001 0.000 0.225 65 S C 2.300 176.826 174.600 -0.123 0.000 1.039 65 S CA 1.541 59.625 58.200 -0.192 0.000 1.033 65 S CB -1.005 62.268 63.200 0.121 0.000 0.887 65 S HN 0.607 nan 8.310 nan 0.000 0.447 66 A N 1.564 124.319 122.820 -0.109 0.000 1.902 66 A HA -0.080 4.241 4.320 0.001 0.000 0.217 66 A C 2.179 179.745 177.584 -0.031 0.000 1.181 66 A CA 1.442 53.423 52.037 -0.093 0.000 0.623 66 A CB -0.470 18.476 19.000 -0.091 0.000 0.818 66 A HN 0.446 nan 8.150 nan 0.000 0.443 67 K N -0.720 119.652 120.400 -0.046 0.000 2.097 67 K HA -0.050 4.270 4.320 0.001 0.000 0.205 67 K C 1.878 178.470 176.600 -0.013 0.000 1.050 67 K CA 1.048 57.352 56.287 0.027 0.000 0.938 67 K CB -0.691 31.889 32.500 0.134 0.000 0.718 67 K HN 0.457 nan 8.250 nan 0.000 0.442 68 L N 0.152 121.241 121.223 -0.223 0.000 2.056 68 L HA -0.089 4.252 4.340 0.001 0.000 0.207 68 L C 2.124 178.947 176.870 -0.077 0.000 1.078 68 L CA 1.411 56.093 54.840 -0.263 0.000 0.749 68 L CB -0.444 41.283 42.059 -0.553 0.000 0.901 68 L HN -0.051 nan 8.230 nan 0.000 0.433 69 F N 0.131 119.964 119.950 -0.195 0.000 2.202 69 F HA -0.111 4.417 4.527 0.001 0.000 0.301 69 F C 2.153 177.860 175.800 -0.154 0.000 1.082 69 F CA 1.035 58.930 58.000 -0.174 0.000 1.313 69 F CB -0.717 38.154 39.000 -0.215 0.000 1.024 69 F HN 0.145 nan 8.300 nan 0.000 0.495 70 A N -1.849 121.011 122.820 0.066 0.000 2.728 70 A HA 0.027 4.347 4.320 0.001 0.000 0.258 70 A C 1.265 178.905 177.584 0.093 0.000 1.454 70 A CA 0.431 52.505 52.037 0.062 0.000 1.146 70 A CB -1.037 18.013 19.000 0.082 0.000 0.985 70 A HN 0.513 nan 8.150 nan 0.000 0.603 71 H N -2.226 116.850 119.070 0.010 0.000 3.329 71 H HA 0.162 4.718 4.556 0.001 0.000 0.234 71 H C 0.018 175.350 175.328 0.006 0.000 0.957 71 H CA 0.701 56.754 56.048 0.009 0.000 1.066 71 H CB 1.028 30.762 29.762 -0.046 0.000 1.435 71 H HN 0.563 nan 8.280 nan 0.000 0.513 77 K N 2.565 122.882 120.400 -0.139 0.000 2.156 77 K HA 0.306 4.626 4.320 0.001 0.000 0.254 77 K C 0.275 176.910 176.600 0.058 0.000 0.950 77 K CA -0.431 55.830 56.287 -0.043 0.000 0.849 77 K CB 1.055 33.416 32.500 -0.233 0.000 1.100 77 K HN 0.402 nan 8.250 nan 0.000 0.434 78 W N 2.551 123.851 121.300 0.000 0.000 2.402 78 W HA -0.039 4.622 4.660 0.001 0.000 0.286 78 W C 0.701 177.277 176.519 0.095 0.000 1.221 78 W CA 1.126 58.503 57.345 0.054 0.000 1.257 78 W CB 0.243 29.731 29.460 0.047 0.000 1.120 78 W HN 0.505 nan 8.180 nan 0.000 0.551 79 S N 1.165 116.972 115.700 0.178 0.000 2.786 79 S HA -0.093 4.377 4.470 0.001 0.000 0.223 79 S C 1.561 176.284 174.600 0.206 0.000 0.956 79 S CA 0.865 59.160 58.200 0.157 0.000 0.961 79 S CB -0.666 62.691 63.200 0.261 0.000 0.784 79 S HN 0.501 nan 8.310 nan 0.000 0.519 80 K N 0.514 120.918 120.400 0.008 0.000 2.211 80 K HA -0.004 4.316 4.320 0.001 0.000 0.203 80 K C 1.424 177.884 176.600 -0.235 0.000 1.050 80 K CA 1.001 57.203 56.287 -0.142 0.000 0.945 80 K CB -0.365 31.978 32.500 -0.262 0.000 0.732 80 K HN 0.237 nan 8.250 nan 0.000 0.451 81 V N 1.677 121.419 119.914 -0.288 0.000 2.453 81 V HA -0.159 3.961 4.120 0.001 0.000 0.247 81 V C 1.925 177.794 176.094 -0.374 0.000 1.048 81 V CA 1.376 63.465 62.300 -0.352 0.000 1.049 81 V CB -0.801 30.737 31.823 -0.474 0.000 0.672 81 V HN 0.449 nan 8.190 nan 0.000 0.457 82 H N -0.384 118.530 119.070 -0.261 0.000 2.556 82 H HA 0.020 4.577 4.556 0.001 0.000 0.268 82 H C 2.034 177.237 175.328 -0.209 0.000 0.996 82 H CA 0.857 56.779 56.048 -0.211 0.000 1.157 82 H CB 0.392 30.048 29.762 -0.178 0.000 1.355 82 H HN 0.458 nan 8.280 nan 0.000 0.597 83 E N 0.867 120.946 120.200 -0.202 0.000 2.299 83 E HA -0.070 4.280 4.350 0.001 0.000 0.193 83 E C 1.719 178.234 176.600 -0.142 0.000 0.998 83 E CA 0.397 56.628 56.400 -0.282 0.000 0.851 83 E CB 0.404 29.753 29.700 -0.584 0.000 0.795 83 E HN 0.332 nan 8.360 nan 0.000 0.492 84 E N -0.205 119.906 120.200 -0.148 0.000 2.170 84 E HA 0.018 4.368 4.350 0.001 0.000 0.191 84 E C 1.822 178.382 176.600 -0.067 0.000 0.981 84 E CA 0.888 57.222 56.400 -0.110 0.000 0.830 84 E CB -0.210 29.414 29.700 -0.127 0.000 0.775 84 E HN 0.299 nan 8.360 nan 0.000 0.470 85 A N 0.667 123.436 122.820 -0.085 0.000 2.066 85 A HA -0.094 4.227 4.320 0.001 0.000 0.218 85 A C 1.798 179.376 177.584 -0.009 0.000 1.157 85 A CA 0.541 52.535 52.037 -0.071 0.000 0.670 85 A CB -0.487 18.421 19.000 -0.154 0.000 0.804 85 A HN 0.166 nan 8.150 nan 0.000 0.453 86 F N 0.771 120.619 119.950 -0.170 0.000 2.335 86 F HA 0.021 4.548 4.527 0.000 0.000 0.296 86 F C 1.596 177.391 175.800 -0.008 0.000 1.091 86 F CA 0.830 58.761 58.000 -0.115 0.000 1.399 86 F CB -0.178 38.721 39.000 -0.168 0.000 1.067 86 F HN 0.251 nan 8.300 nan 0.000 0.520 87 D N -0.091 120.288 120.400 -0.036 0.000 2.264 87 D HA -0.168 4.473 4.640 0.001 0.000 0.208 87 D C 1.636 177.935 176.300 -0.002 0.000 0.966 87 D CA 0.975 54.915 54.000 -0.101 0.000 0.864 87 D CB -0.079 40.669 40.800 -0.086 0.000 0.933 87 D HN 0.345 nan 8.370 nan 0.000 0.499 88 D N -0.503 119.942 120.400 0.075 0.000 2.162 88 D HA -0.080 4.561 4.640 0.001 0.000 0.203 88 D C 1.004 177.389 176.300 0.140 0.000 0.967 88 D CA 0.330 54.362 54.000 0.053 0.000 0.840 88 D CB 0.087 40.923 40.800 0.059 0.000 0.972 88 D HN 0.121 nan 8.370 nan 0.000 0.482 89 F N 0.526 120.463 119.950 -0.022 0.000 2.676 89 F HA 0.217 4.745 4.527 0.001 0.000 0.300 89 F C 1.742 177.557 175.800 0.025 0.000 1.160 89 F CA 0.152 58.183 58.000 0.052 0.000 1.401 89 F CB -0.019 39.080 39.000 0.164 0.000 1.037 89 F HN -0.062 nan 8.300 nan 0.000 0.522 90 L N -1.603 119.681 121.223 0.101 0.000 2.641 90 L HA 0.197 4.538 4.340 0.001 0.000 0.207 90 L C 2.120 179.016 176.870 0.042 0.000 1.049 90 L CA 0.087 54.920 54.840 -0.011 0.000 0.866 90 L CB 0.001 41.937 42.059 -0.204 0.000 1.264 90 L HN -0.178 nan 8.230 nan 0.000 0.483 91 R N -0.783 119.782 120.500 0.108 0.000 2.319 91 R HA -0.019 4.322 4.340 0.001 0.000 0.204 91 R C 0.941 177.253 176.300 0.020 0.000 0.954 91 R CA 0.736 56.877 56.100 0.070 0.000 1.066 91 R CB 0.226 30.564 30.300 0.063 0.000 0.991 91 R HN 0.353 nan 8.270 nan 0.000 0.486 92 Y N -0.990 119.276 120.300 -0.057 0.000 2.426 92 Y HA 0.107 4.658 4.550 0.001 0.000 0.249 92 Y C 1.472 177.325 175.900 -0.078 0.000 1.103 92 Y CA -0.197 57.855 58.100 -0.079 0.000 1.256 92 Y CB 0.810 39.194 38.460 -0.126 0.000 1.208 92 Y HN 0.041 nan 8.280 nan 0.000 0.519 93 K N -0.519 119.925 120.400 0.074 0.000 2.400 93 K HA 0.110 4.431 4.320 0.001 0.000 0.194 93 K C 0.409 177.024 176.600 0.026 0.000 1.033 93 K CA 0.737 57.052 56.287 0.046 0.000 1.021 93 K CB 0.561 33.106 32.500 0.076 0.000 0.808 93 K HN -0.051 nan 8.250 nan 0.000 0.505 94 T N 0.998 115.554 114.554 0.005 0.000 3.078 94 T HA 0.291 4.641 4.350 0.001 0.000 0.328 94 T C -1.610 173.060 174.700 -0.049 0.000 0.987 94 T CA -0.758 61.335 62.100 -0.011 0.000 1.049 94 T CB 0.641 69.513 68.868 0.007 0.000 1.011 94 T HN 0.165 nan 8.240 nan 0.000 0.463 95 R N 4.290 124.752 120.500 -0.064 0.000 2.239 95 R HA 0.463 4.803 4.340 0.001 0.000 0.332 95 R C 0.013 176.275 176.300 -0.063 0.000 0.988 95 R CA -0.649 55.394 56.100 -0.094 0.000 0.859 95 R CB 1.323 31.545 30.300 -0.130 0.000 1.148 95 R HN 0.695 nan 8.270 nan 0.000 0.482 96 I N 3.618 124.154 120.570 -0.056 0.000 2.428 96 I HA 0.342 4.512 4.170 0.001 0.000 0.289 96 I C -2.213 173.883 176.117 -0.036 0.000 1.019 96 I CA -2.262 59.015 61.300 -0.038 0.000 1.351 96 I CB 1.206 39.190 38.000 -0.028 0.000 1.412 96 I HN 0.358 nan 8.210 nan 0.000 0.513 97 P HA 0.000 nan 4.420 nan 0.000 0.265 97 P C -1.048 176.239 177.300 -0.022 0.000 1.187 97 P CA -0.020 63.062 63.100 -0.029 0.000 0.766 97 P CB 0.509 32.191 31.700 -0.030 0.000 0.820 98 V N 1.428 121.331 119.914 -0.019 0.000 2.680 98 V HA 0.777 4.898 4.120 0.001 0.000 0.309 98 V C -0.382 175.706 176.094 -0.009 0.000 1.052 98 V CA -0.936 61.359 62.300 -0.008 0.000 0.908 98 V CB 2.377 34.197 31.823 -0.004 0.000 1.001 98 V HN 0.264 nan 8.190 nan 0.000 0.431 99 R N 2.078 122.583 120.500 0.010 0.000 2.686 99 R HA 0.928 5.268 4.340 0.001 0.000 0.283 99 R C 0.170 176.498 176.300 0.047 0.000 0.978 99 R CA 0.407 56.528 56.100 0.035 0.000 0.897 99 R CB 2.167 32.525 30.300 0.096 0.000 1.192 99 R HN 1.342 nan 8.270 nan 0.000 0.457 100 G N -0.166 108.664 108.800 0.049 0.000 2.753 100 G HA2 0.737 4.697 3.960 0.001 0.000 0.303 100 G HA3 0.737 4.697 3.960 0.001 0.000 0.303 100 G C -1.728 173.206 174.900 0.056 0.000 1.242 100 G CA -0.059 45.064 45.100 0.038 0.000 0.810 100 G HN 0.674 nan 8.290 nan 0.000 0.515 101 A N -1.032 121.782 122.820 -0.009 0.000 2.527 101 A HA 0.813 5.133 4.320 0.001 0.000 0.293 101 A C -1.332 176.159 177.584 -0.155 0.000 1.117 101 A CA -0.600 51.419 52.037 -0.031 0.000 0.723 101 A CB 1.344 20.372 19.000 0.046 0.000 1.313 101 A HN 0.699 nan 8.150 nan 0.000 0.411 102 I N 1.679 122.117 120.570 -0.221 0.000 2.428 102 I HA 0.237 4.408 4.170 0.001 0.000 0.279 102 I C -0.488 175.573 176.117 -0.093 0.000 1.040 102 I CA 0.095 61.257 61.300 -0.230 0.000 1.171 102 I CB 1.111 38.795 38.000 -0.527 0.000 1.312 102 I HN 0.600 nan 8.210 nan 0.000 0.470 103 M N 6.655 126.222 119.600 -0.055 0.000 2.162 103 M HA 0.440 4.921 4.480 0.001 0.000 0.356 103 M C -0.615 175.716 176.300 0.052 0.000 1.303 103 M CA 0.078 55.346 55.300 -0.054 0.000 1.116 103 M CB 0.943 33.418 32.600 -0.208 0.000 1.632 103 M HN 0.397 nan 8.290 nan 0.000 0.469 104 L N 2.111 123.429 121.223 0.158 0.000 2.319 104 L HA 0.376 4.717 4.340 0.001 0.000 0.267 104 L C 1.088 178.157 176.870 0.332 0.000 1.011 104 L CA -0.750 54.249 54.840 0.265 0.000 0.818 104 L CB 1.701 43.863 42.059 0.170 0.000 1.316 104 L HN 0.726 nan 8.230 nan 0.000 0.432 105 D N 1.254 121.795 120.400 0.236 0.000 2.137 105 D HA -0.106 4.534 4.640 0.001 0.000 0.202 105 D C 1.108 177.386 176.300 -0.036 0.000 0.970 105 D CA 1.328 55.294 54.000 -0.057 0.000 0.837 105 D CB 0.706 41.269 40.800 -0.395 0.000 0.981 105 D HN 0.545 nan 8.370 nan 0.000 0.475 106 M N -0.750 118.858 119.600 0.013 0.000 1.346 106 M HA -0.123 4.358 4.480 0.001 0.000 0.169 106 M C 0.964 177.281 176.300 0.029 0.000 0.882 106 M CA 1.749 57.062 55.300 0.022 0.000 0.598 106 M CB -1.000 31.590 32.600 -0.016 0.000 1.680 106 M HN -0.008 nan 8.290 nan 0.000 0.652 107 S N 1.789 117.489 115.700 0.001 0.000 2.547 107 S HA 0.043 4.514 4.470 0.001 0.000 0.235 107 S C 0.968 175.594 174.600 0.043 0.000 0.980 107 S CA 1.002 59.209 58.200 0.012 0.000 0.941 107 S CB -0.854 62.339 63.200 -0.011 0.000 0.763 107 S HN 0.641 nan 8.310 nan 0.000 0.532 108 M N -0.112 119.527 119.600 0.065 0.000 2.297 108 M HA -0.153 4.328 4.480 0.001 0.000 0.200 108 M C -0.086 176.271 176.300 0.096 0.000 0.414 108 M CA 0.448 55.815 55.300 0.111 0.000 0.449 108 M CB -1.782 30.913 32.600 0.159 0.000 1.436 108 M HN 0.402 nan 8.290 nan 0.000 0.912 109 Q N -0.246 119.592 119.800 0.064 0.000 2.139 109 Q HA 0.369 4.710 4.340 0.001 0.000 0.219 109 Q C -0.223 175.815 176.000 0.063 0.000 0.805 109 Q CA 0.464 56.301 55.803 0.056 0.000 1.024 109 Q CB 1.150 29.903 28.738 0.026 0.000 1.163 109 Q HN 0.712 nan 8.270 nan 0.000 0.485 110 Q N -0.038 119.822 119.800 0.100 0.000 2.379 110 Q HA 0.552 4.893 4.340 0.001 0.000 0.278 110 Q C -1.167 175.040 176.000 0.345 0.000 1.068 110 Q CA -0.657 55.256 55.803 0.184 0.000 0.816 110 Q CB 2.736 31.534 28.738 0.100 0.000 1.387 110 Q HN 0.307 nan 8.270 nan 0.000 0.413 111 C N -0.950 118.546 119.300 0.327 0.000 2.608 111 C HA 0.718 5.178 4.460 0.001 0.000 0.325 111 C C -0.051 174.877 174.990 -0.103 0.000 1.147 111 C CA -1.132 57.994 59.018 0.181 0.000 1.359 111 C CB 0.238 28.082 27.740 0.173 0.000 1.912 111 C HN 0.791 nan 8.230 nan 0.000 0.466 112 V N 5.670 125.278 119.914 -0.509 0.000 2.485 112 V HA 0.488 4.608 4.120 0.001 0.000 0.287 112 V C -0.324 175.447 176.094 -0.539 0.000 1.022 112 V CA 0.763 62.571 62.300 -0.820 0.000 1.067 112 V CB -0.014 30.981 31.823 -1.379 0.000 0.967 112 V HN 0.829 nan 8.190 nan 0.000 0.479 113 L N 6.667 127.586 121.223 -0.506 0.000 2.354 113 L HA 0.879 5.219 4.340 0.001 0.000 0.264 113 L C -0.242 176.433 176.870 -0.326 0.000 1.008 113 L CA -0.800 53.736 54.840 -0.506 0.000 0.819 113 L CB 1.826 43.445 42.059 -0.732 0.000 1.339 113 L HN 0.625 nan 8.230 nan 0.000 0.420 124 G N -0.159 108.651 108.800 0.016 0.000 2.386 124 G HA2 0.406 4.366 3.960 0.001 0.000 0.302 124 G HA3 0.406 4.366 3.960 0.001 0.000 0.302 124 G C -1.707 173.092 174.900 -0.167 0.000 1.629 124 G CA -1.324 43.718 45.100 -0.097 0.000 0.917 124 G HN 0.283 nan 8.290 nan 0.000 0.676 125 F N 1.162 121.043 119.950 -0.114 0.000 2.553 125 F HA 0.326 4.853 4.527 0.001 0.000 0.356 125 F C -1.253 174.463 175.800 -0.140 0.000 1.142 125 F CA -0.749 57.142 58.000 -0.181 0.000 1.322 125 F CB 0.892 39.717 39.000 -0.291 0.000 1.126 125 F HN 0.127 nan 8.300 nan 0.000 0.599 126 P HA 0.096 nan 4.420 nan 0.000 0.268 126 P C -1.305 176.010 177.300 0.024 0.000 1.485 126 P CA -0.235 62.874 63.100 0.014 0.000 1.102 126 P CB 0.106 31.792 31.700 -0.024 0.000 1.501 127 K N 1.343 121.756 120.400 0.022 0.000 2.082 127 K HA 0.955 5.276 4.320 0.001 0.000 0.242 127 K C 0.050 176.662 176.600 0.020 0.000 1.070 127 K CA -1.121 55.174 56.287 0.013 0.000 0.892 127 K CB 0.430 32.923 32.500 -0.012 0.000 1.417 127 K HN 0.300 nan 8.250 nan 0.000 0.541 128 G N -0.623 108.186 108.800 0.015 0.000 2.347 128 G HA2 0.181 4.142 3.960 0.001 0.000 0.303 128 G HA3 0.181 4.142 3.960 0.001 0.000 0.303 128 G C -1.684 173.221 174.900 0.009 0.000 1.481 128 G CA -1.228 43.880 45.100 0.013 0.000 0.914 128 G HN 0.459 nan 8.290 nan 0.000 0.638 129 K N -0.057 120.344 120.400 0.003 0.000 2.436 129 K HA 0.194 4.514 4.320 0.001 0.000 0.275 129 K C 0.457 177.058 176.600 0.003 0.000 0.999 129 K CA -0.157 56.129 56.287 -0.003 0.000 0.980 129 K CB 1.603 34.098 32.500 -0.008 0.000 0.919 129 K HN 0.458 nan 8.250 nan 0.000 0.484 130 I N 2.488 123.057 120.570 -0.001 0.000 2.533 130 I HA -0.085 4.086 4.170 0.001 0.000 0.284 130 I C 0.272 176.390 176.117 0.001 0.000 1.109 130 I CA 0.053 61.354 61.300 0.002 0.000 1.412 130 I CB 0.396 38.395 38.000 -0.002 0.000 1.396 130 I HN 0.530 nan 8.210 nan 0.000 0.543 131 D N 5.831 126.233 120.400 0.003 0.000 2.344 131 D HA 0.040 4.681 4.640 0.001 0.000 0.244 131 D C 0.922 177.222 176.300 0.001 0.000 1.134 131 D CA -0.148 53.854 54.000 0.003 0.000 0.930 131 D CB 1.276 42.080 40.800 0.005 0.000 1.175 131 D HN 0.395 nan 8.370 nan 0.000 0.437 132 K N 1.058 121.459 120.400 0.002 0.000 2.170 132 K HA -0.270 4.050 4.320 0.001 0.000 0.217 132 K C -0.187 176.413 176.600 -0.001 0.000 0.877 132 K CA 2.659 58.947 56.287 0.001 0.000 0.997 132 K CB -0.356 32.145 32.500 0.002 0.000 0.964 132 K HN 0.692 nan 8.250 nan 0.000 0.519 133 D N -0.963 119.435 120.400 -0.003 0.000 3.118 133 D HA 0.176 4.816 4.640 0.001 0.000 0.286 133 D C -0.490 175.807 176.300 -0.006 0.000 1.255 133 D CA -0.450 53.548 54.000 -0.005 0.000 0.748 133 D CB 0.166 40.963 40.800 -0.005 0.000 1.332 133 D HN 0.146 nan 8.370 nan 0.000 0.575 134 E N 0.298 120.494 120.200 -0.007 0.000 3.136 134 E HA 0.320 4.670 4.350 0.001 0.000 0.271 134 E C 0.479 177.073 176.600 -0.009 0.000 1.454 134 E CA -0.324 56.070 56.400 -0.010 0.000 1.194 134 E CB 0.320 30.014 29.700 -0.010 0.000 1.175 134 E HN 0.277 nan 8.360 nan 0.000 0.726 135 S N 0.382 116.074 115.700 -0.013 0.000 2.652 135 S HA 0.043 4.514 4.470 0.001 0.000 0.267 135 S C 0.773 175.373 174.600 -0.001 0.000 1.201 135 S CA -0.633 57.561 58.200 -0.010 0.000 0.996 135 S CB 0.413 63.602 63.200 -0.019 0.000 1.054 135 S HN 0.434 nan 8.310 nan 0.000 0.561 136 D N 0.102 120.510 120.400 0.013 0.000 2.197 136 D HA 0.016 4.657 4.640 0.001 0.000 0.212 136 D C 1.940 178.276 176.300 0.059 0.000 0.963 136 D CA 0.507 54.534 54.000 0.046 0.000 0.864 136 D CB -0.295 40.543 40.800 0.063 0.000 1.009 136 D HN 0.206 nan 8.370 nan 0.000 0.479 137 V N 1.367 121.268 119.914 -0.022 0.000 2.358 137 V HA -0.190 3.930 4.120 0.001 0.000 0.246 137 V C 1.742 177.741 176.094 -0.160 0.000 1.047 137 V CA 1.620 63.786 62.300 -0.222 0.000 1.035 137 V CB -0.452 31.229 31.823 -0.238 0.000 0.658 137 V HN 0.100 nan 8.190 nan 0.000 0.452 138 D N -0.599 119.748 120.400 -0.089 0.000 2.182 138 D HA -0.196 4.445 4.640 0.001 0.000 0.201 138 D C 2.142 178.412 176.300 -0.049 0.000 0.986 138 D CA 1.651 55.606 54.000 -0.074 0.000 0.847 138 D CB -0.554 40.212 40.800 -0.056 0.000 0.942 138 D HN 0.564 nan 8.370 nan 0.000 0.467 139 C N 0.635 119.922 119.300 -0.021 0.000 2.440 139 C HA 0.136 4.596 4.460 0.001 0.000 0.278 139 C C 2.780 177.782 174.990 0.021 0.000 1.295 139 C CA 1.181 60.203 59.018 0.006 0.000 1.738 139 C CB -0.970 26.782 27.740 0.020 0.000 1.987 139 C HN 0.299 nan 8.230 nan 0.000 0.492 140 A N 0.620 123.454 122.820 0.023 0.000 1.873 140 A HA 0.014 4.334 4.320 0.001 0.000 0.215 140 A C 2.086 179.684 177.584 0.024 0.000 1.186 140 A CA 1.763 53.829 52.037 0.049 0.000 0.616 140 A CB -0.690 18.372 19.000 0.103 0.000 0.823 140 A HN 0.643 nan 8.150 nan 0.000 0.442 141 I N -0.944 119.606 120.570 -0.033 0.000 2.127 141 I HA -0.289 3.881 4.170 0.001 0.000 0.241 141 I C 2.740 178.878 176.117 0.034 0.000 1.075 141 I CA 1.786 63.073 61.300 -0.021 0.000 1.334 141 I CB -0.361 37.580 38.000 -0.098 0.000 1.040 141 I HN 0.320 nan 8.210 nan 0.000 0.405 142 R N 0.584 121.091 120.500 0.011 0.000 2.091 142 R HA -0.186 4.155 4.340 0.001 0.000 0.238 142 R C 2.233 178.613 176.300 0.133 0.000 1.136 142 R CA 1.441 57.578 56.100 0.062 0.000 0.959 142 R CB -0.036 30.278 30.300 0.023 0.000 0.856 142 R HN 0.325 nan 8.270 nan 0.000 0.437 143 E N -0.100 120.155 120.200 0.092 0.000 2.152 143 E HA -0.111 4.240 4.350 0.001 0.000 0.192 143 E C 1.904 178.567 176.600 0.105 0.000 0.983 143 E CA 1.355 57.807 56.400 0.086 0.000 0.818 143 E CB 0.121 29.856 29.700 0.057 0.000 0.758 143 E HN 0.356 nan 8.360 nan 0.000 0.467 144 V N -1.173 118.819 119.914 0.130 0.000 3.306 144 V HA -0.060 4.061 4.120 0.001 0.000 0.264 144 V C 2.036 178.272 176.094 0.236 0.000 1.149 144 V CA 0.758 63.154 62.300 0.159 0.000 1.143 144 V CB -0.775 31.148 31.823 0.166 0.000 0.767 144 V HN 0.067 nan 8.190 nan 0.000 0.476 145 Y N 3.221 123.569 120.300 0.080 0.000 2.373 145 Y HA 0.006 4.557 4.550 0.001 0.000 0.293 145 Y C 2.255 178.193 175.900 0.064 0.000 1.129 145 Y CA 1.859 59.995 58.100 0.061 0.000 1.226 145 Y CB 0.237 38.704 38.460 0.012 0.000 1.000 145 Y HN 0.661 nan 8.280 nan 0.000 0.549 146 E N -2.245 117.992 120.200 0.062 0.000 2.641 146 E HA 0.103 4.453 4.350 0.001 0.000 0.224 146 E C 1.267 177.878 176.600 0.018 0.000 0.951 146 E CA 0.181 56.570 56.400 -0.019 0.000 1.102 146 E CB 0.141 29.851 29.700 0.017 0.000 1.091 146 E HN 0.342 nan 8.360 nan 0.000 0.507 147 E N 1.283 121.512 120.200 0.049 0.000 2.099 147 E HA -0.037 4.313 4.350 0.001 0.000 0.191 147 E C 1.768 178.396 176.600 0.046 0.000 0.962 147 E CA 1.901 58.326 56.400 0.041 0.000 0.826 147 E CB 0.455 30.177 29.700 0.038 0.000 0.788 147 E HN 0.307 nan 8.360 nan 0.000 0.461 148 T N -4.235 110.372 114.554 0.088 0.000 2.959 148 T HA 0.309 4.660 4.350 0.001 0.000 0.254 148 T C 1.093 175.973 174.700 0.301 0.000 1.003 148 T CA 0.221 62.416 62.100 0.158 0.000 0.950 148 T CB 0.900 69.806 68.868 0.063 0.000 1.090 148 T HN 0.274 nan 8.240 nan 0.000 0.503 149 G N 1.450 110.353 108.800 0.171 0.000 2.401 149 G HA2 -0.095 3.866 3.960 0.001 0.000 0.283 149 G HA3 -0.095 3.866 3.960 0.001 0.000 0.283 149 G C -0.465 174.532 174.900 0.162 0.000 1.117 149 G CA -0.109 45.021 45.100 0.050 0.000 1.051 149 G HN 0.730 nan 8.290 nan 0.000 0.510 150 F N 0.322 120.319 119.950 0.077 0.000 2.608 150 F HA 0.608 5.135 4.527 0.001 0.000 0.309 150 F C -1.127 174.822 175.800 0.247 0.000 1.103 150 F CA -1.554 56.527 58.000 0.134 0.000 0.954 150 F CB 2.256 41.431 39.000 0.291 0.000 1.267 150 F HN 0.047 nan 8.300 nan 0.000 0.444 151 D N 3.780 123.809 120.400 -0.618 0.000 2.443 151 D HA 0.214 4.854 4.640 0.001 0.000 0.221 151 D C 0.489 176.416 176.300 -0.622 0.000 1.097 151 D CA -0.322 53.452 54.000 -0.376 0.000 0.865 151 D CB 0.617 41.286 40.800 -0.217 0.000 1.034 151 D HN 0.659 nan 8.370 nan 0.000 0.511 152 C N 2.090 121.295 119.300 -0.158 0.000 2.780 152 C HA 0.241 4.702 4.460 0.001 0.000 0.287 152 C C 1.972 176.964 174.990 0.004 0.000 1.288 152 C CA 0.127 59.190 59.018 0.075 0.000 1.713 152 C CB -1.640 26.308 27.740 0.346 0.000 1.955 152 C HN 0.501 nan 8.230 nan 0.000 0.613 153 S N 0.945 116.597 115.700 -0.080 0.000 2.537 153 S HA -0.081 4.389 4.470 0.001 0.000 0.240 153 S C 1.385 175.950 174.600 -0.057 0.000 0.981 153 S CA 1.423 59.571 58.200 -0.086 0.000 0.948 153 S CB -0.589 62.535 63.200 -0.126 0.000 0.759 153 S HN 0.691 nan 8.310 nan 0.000 0.531 154 S N 0.721 116.400 115.700 -0.035 0.000 2.512 154 S HA 0.321 4.791 4.470 0.001 0.000 0.216 154 S C 1.464 176.084 174.600 0.035 0.000 1.006 154 S CA -0.523 57.672 58.200 -0.008 0.000 0.915 154 S CB 0.238 63.428 63.200 -0.017 0.000 0.824 154 S HN 0.536 nan 8.310 nan 0.000 0.497 155 R N 0.102 120.641 120.500 0.065 0.000 2.453 155 R HA 0.343 4.684 4.340 0.001 0.000 0.233 155 R C 0.085 176.438 176.300 0.089 0.000 0.895 155 R CA -0.226 55.934 56.100 0.100 0.000 1.028 155 R CB 0.464 30.863 30.300 0.165 0.000 1.255 155 R HN 0.240 nan 8.270 nan 0.000 0.571 156 I N 3.086 123.688 120.570 0.054 0.000 2.668 156 I HA -0.022 4.148 4.170 0.001 0.000 0.285 156 I C -0.620 175.510 176.117 0.021 0.000 1.168 156 I CA 0.523 61.833 61.300 0.017 0.000 1.424 156 I CB 0.368 38.320 38.000 -0.081 0.000 1.377 156 I HN 0.088 nan 8.210 nan 0.000 0.560 157 N N 10.062 128.811 118.700 0.081 0.000 2.485 157 N HA 0.327 5.068 4.740 0.001 0.000 0.243 157 N C -2.032 173.597 175.510 0.199 0.000 0.987 157 N CA -2.035 51.086 53.050 0.118 0.000 0.940 157 N CB 1.551 40.125 38.487 0.146 0.000 1.122 157 N HN 0.311 nan 8.380 nan 0.000 0.509 158 P HA -0.009 nan 4.420 nan 0.000 0.226 158 P C -0.014 177.549 177.300 0.438 0.000 1.146 158 P CA 0.998 64.261 63.100 0.271 0.000 0.773 158 P CB 0.338 32.117 31.700 0.132 0.000 0.772 159 N N -0.831 118.009 118.700 0.234 0.000 2.204 159 N HA 0.060 4.800 4.740 0.001 0.000 0.219 159 N C -0.142 175.247 175.510 -0.202 0.000 1.151 159 N CA 0.303 53.387 53.050 0.056 0.000 0.867 159 N CB 0.530 39.044 38.487 0.045 0.000 1.043 159 N HN 0.177 nan 8.380 nan 0.000 0.516 160 E N 1.166 121.324 120.200 -0.070 0.000 2.267 160 E HA 0.314 4.665 4.350 0.001 0.000 0.248 160 E C -0.837 175.686 176.600 -0.129 0.000 0.899 160 E CA -0.510 55.822 56.400 -0.114 0.000 0.764 160 E CB 0.954 30.769 29.700 0.191 0.000 1.227 160 E HN 0.110 nan 8.360 nan 0.000 0.421 161 F N -0.408 119.489 119.950 -0.089 0.000 2.741 161 F HA 0.562 5.090 4.527 0.001 0.000 0.313 161 F C -0.261 175.413 175.800 -0.210 0.000 1.153 161 F CA -1.499 56.329 58.000 -0.287 0.000 0.931 161 F CB 0.761 39.436 39.000 -0.542 0.000 1.335 161 F HN 0.160 nan 8.300 nan 0.000 0.460 162 I N -0.138 120.501 120.570 0.114 0.000 2.998 162 I HA 0.355 4.525 4.170 0.001 0.000 0.338 162 I C -0.791 175.448 176.117 0.204 0.000 1.413 162 I CA -0.547 60.846 61.300 0.155 0.000 0.880 162 I CB 0.084 38.136 38.000 0.087 0.000 2.051 162 I HN 0.620 nan 8.210 nan 0.000 0.561 163 D N 3.621 124.113 120.400 0.155 0.000 2.488 163 D HA 0.300 4.940 4.640 0.001 0.000 0.238 163 D C 0.038 176.339 176.300 0.002 0.000 1.138 163 D CA 0.401 54.410 54.000 0.015 0.000 0.873 163 D CB 0.848 41.505 40.800 -0.238 0.000 1.183 163 D HN 0.665 nan 8.370 nan 0.000 0.458 164 M N -0.366 119.216 119.600 -0.030 0.000 2.773 164 M HA 0.455 4.936 4.480 0.001 0.000 0.270 164 M C -1.312 174.937 176.300 -0.085 0.000 1.238 164 M CA -0.985 54.247 55.300 -0.113 0.000 0.832 164 M CB 2.169 34.613 32.600 -0.260 0.000 1.672 164 M HN 0.319 nan 8.290 nan 0.000 0.480 165 T N 0.243 114.745 114.554 -0.088 0.000 2.821 165 T HA 0.685 5.036 4.350 0.001 0.000 0.307 165 T C -0.890 173.774 174.700 -0.060 0.000 1.034 165 T CA -0.439 61.626 62.100 -0.058 0.000 0.953 165 T CB -0.007 68.832 68.868 -0.048 0.000 0.968 165 T HN 0.521 nan 8.240 nan 0.000 0.462 166 I N 4.279 124.824 120.570 -0.041 0.000 2.312 166 I HA 0.420 4.590 4.170 0.001 0.000 0.291 166 I C 1.050 177.149 176.117 -0.031 0.000 1.031 166 I CA -0.245 61.035 61.300 -0.032 0.000 1.293 166 I CB 0.625 38.628 38.000 0.005 0.000 1.403 166 I HN 0.754 nan 8.210 nan 0.000 0.484 167 R N 4.409 124.892 120.500 -0.029 0.000 3.758 167 R HA -0.218 4.123 4.340 0.001 0.000 0.299 167 R C 1.045 177.321 176.300 -0.041 0.000 1.182 167 R CA 0.571 56.654 56.100 -0.028 0.000 0.809 167 R CB -2.140 28.144 30.300 -0.027 0.000 1.249 167 R HN 1.152 nan 8.270 nan 0.000 0.497 168 G N -0.394 108.383 108.800 -0.039 0.000 2.175 168 G HA2 -0.371 3.589 3.960 0.001 0.000 0.244 168 G HA3 -0.371 3.589 3.960 0.001 0.000 0.244 168 G C -0.117 174.755 174.900 -0.047 0.000 0.982 168 G CA 0.354 45.431 45.100 -0.040 0.000 0.641 168 G HN 0.477 nan 8.290 nan 0.000 0.527 169 Q N 0.204 119.973 119.800 -0.051 0.000 2.307 169 Q HA 0.510 4.851 4.340 0.001 0.000 0.262 169 Q C -0.137 175.842 176.000 -0.035 0.000 0.961 169 Q CA -0.764 55.008 55.803 -0.050 0.000 0.882 169 Q CB 0.511 29.211 28.738 -0.064 0.000 1.264 169 Q HN 0.311 nan 8.270 nan 0.000 0.446 170 N N 2.285 120.963 118.700 -0.036 0.000 2.438 170 N HA 0.139 4.879 4.740 0.001 0.000 0.267 170 N C -1.380 174.117 175.510 -0.021 0.000 1.222 170 N CA 0.004 53.031 53.050 -0.037 0.000 0.930 170 N CB 0.658 39.115 38.487 -0.050 0.000 1.083 170 N HN 0.282 nan 8.380 nan 0.000 0.476 171 V N 3.736 123.656 119.914 0.009 0.000 2.384 171 V HA 0.402 4.522 4.120 0.001 0.000 0.287 171 V C 0.121 176.222 176.094 0.012 0.000 1.020 171 V CA -0.768 61.564 62.300 0.053 0.000 0.850 171 V CB 1.295 33.248 31.823 0.216 0.000 0.987 171 V HN 0.591 nan 8.190 nan 0.000 0.436 172 R N 4.967 125.411 120.500 -0.093 0.000 2.393 172 R HA 0.701 5.041 4.340 0.001 0.000 0.315 172 R C -1.608 174.526 176.300 -0.276 0.000 0.952 172 R CA -0.644 55.307 56.100 -0.247 0.000 0.842 172 R CB 1.170 31.190 30.300 -0.466 0.000 1.163 172 R HN 0.748 nan 8.270 nan 0.000 0.450 173 L N 5.981 127.021 121.223 -0.304 0.000 2.353 173 L HA 0.383 4.724 4.340 0.001 0.000 0.270 173 L C -0.902 175.787 176.870 -0.301 0.000 1.003 173 L CA -0.978 53.651 54.840 -0.352 0.000 0.862 173 L CB 1.042 42.700 42.059 -0.668 0.000 1.221 173 L HN 0.616 nan 8.230 nan 0.000 0.430 174 Y N 3.451 123.704 120.300 -0.079 0.000 2.620 174 Y HA 0.143 4.694 4.550 0.001 0.000 0.330 174 Y C 0.644 176.436 175.900 -0.180 0.000 1.186 174 Y CA 0.032 58.114 58.100 -0.030 0.000 1.467 174 Y CB 0.290 38.764 38.460 0.023 0.000 1.262 174 Y HN 0.380 nan 8.280 nan 0.000 0.550 175 I N 5.277 125.744 120.570 -0.172 0.000 2.353 175 I HA 0.258 4.429 4.170 0.001 0.000 0.293 175 I C -0.520 175.474 176.117 -0.206 0.000 0.992 175 I CA -0.415 60.655 61.300 -0.384 0.000 1.268 175 I CB 0.724 38.147 38.000 -0.962 0.000 1.387 175 I HN 0.375 nan 8.210 nan 0.000 0.478 176 I N 7.487 127.996 120.570 -0.101 0.000 2.410 176 I HA 0.416 4.586 4.170 0.001 0.000 0.286 176 I C -2.538 173.621 176.117 0.070 0.000 1.009 176 I CA -2.038 59.281 61.300 0.030 0.000 1.111 176 I CB 1.402 39.451 38.000 0.082 0.000 1.262 176 I HN 0.246 nan 8.210 nan 0.000 0.443 177 P HA 0.291 nan 4.420 nan 0.000 0.281 177 P C 0.326 177.720 177.300 0.157 0.000 1.264 177 P CA -0.116 63.086 63.100 0.169 0.000 0.824 177 P CB 1.144 32.986 31.700 0.237 0.000 1.092 178 G N 1.476 110.363 108.800 0.146 0.000 2.363 178 G HA2 -0.181 3.780 3.960 0.001 0.000 0.286 178 G HA3 -0.181 3.780 3.960 0.001 0.000 0.286 178 G C -0.120 174.865 174.900 0.141 0.000 0.975 178 G CA -0.402 44.768 45.100 0.116 0.000 1.309 178 G HN 0.473 nan 8.290 nan 0.000 0.491 179 I N 1.601 122.290 120.570 0.199 0.000 2.318 179 I HA 0.211 4.382 4.170 0.001 0.000 0.285 179 I C 1.604 177.864 176.117 0.238 0.000 1.127 179 I CA 0.976 62.419 61.300 0.237 0.000 1.243 179 I CB -0.148 38.002 38.000 0.251 0.000 1.498 179 I HN 0.633 nan 8.210 nan 0.000 0.535 180 S N 4.185 119.962 115.700 0.129 0.000 2.050 180 S HA -0.337 4.134 4.470 0.001 0.000 0.207 180 S C 1.492 176.092 174.600 0.000 0.000 1.119 180 S CA 2.568 60.817 58.200 0.082 0.000 1.767 180 S CB -0.692 62.575 63.200 0.112 0.000 2.446 180 S HN 0.767 nan 8.310 nan 0.000 0.584 181 L N -0.490 120.715 121.223 -0.030 0.000 5.044 181 L HA -0.226 4.115 4.340 0.001 0.000 0.412 181 L C -0.431 176.330 176.870 -0.181 0.000 0.971 181 L CA 1.689 56.290 54.840 -0.398 0.000 1.411 181 L CB -0.942 40.859 42.059 -0.429 0.000 1.884 181 L HN 0.821 nan 8.230 nan 0.000 0.631 182 D N -1.282 119.147 120.400 0.048 0.000 3.007 182 D HA 0.182 4.822 4.640 0.001 0.000 0.363 182 D C -0.001 176.369 176.300 0.117 0.000 1.474 182 D CA 0.190 54.245 54.000 0.092 0.000 0.767 182 D CB -0.168 40.641 40.800 0.015 0.000 1.227 182 D HN 0.107 nan 8.370 nan 0.000 0.471 183 T N 1.028 115.701 114.554 0.199 0.000 2.907 183 T HA 0.264 4.614 4.350 0.001 0.000 0.298 183 T C 0.866 175.449 174.700 -0.195 0.000 1.017 183 T CA -0.713 61.340 62.100 -0.077 0.000 1.118 183 T CB 1.187 69.850 68.868 -0.342 0.000 0.948 183 T HN 0.209 nan 8.240 nan 0.000 0.531 184 R N 2.081 122.416 120.500 -0.274 0.000 2.309 184 R HA 0.282 4.622 4.340 0.001 0.000 0.331 184 R C -1.387 174.715 176.300 -0.331 0.000 1.116 184 R CA -0.178 55.810 56.100 -0.187 0.000 0.970 184 R CB -0.600 29.643 30.300 -0.095 0.000 1.024 184 R HN 0.444 nan 8.270 nan 0.000 0.472 185 F N 2.599 122.557 119.950 0.014 0.000 2.388 185 F HA 0.305 4.833 4.527 0.001 0.000 0.358 185 F C 0.491 176.279 175.800 -0.020 0.000 1.122 185 F CA -0.309 57.678 58.000 -0.021 0.000 1.056 185 F CB 1.756 40.695 39.000 -0.102 0.000 1.155 185 F HN 0.619 nan 8.300 nan 0.000 0.461 186 E N -0.133 120.158 120.200 0.152 0.000 4.161 186 E HA 0.158 4.509 4.350 0.001 0.000 0.171 186 E C 0.338 176.971 176.600 0.056 0.000 1.256 186 E CA 0.027 56.479 56.400 0.086 0.000 0.777 186 E CB 0.115 29.843 29.700 0.047 0.000 2.798 186 E HN 0.207 nan 8.360 nan 0.000 0.642 187 S N -0.309 115.399 115.700 0.014 0.000 3.319 187 S HA -0.244 4.227 4.470 0.001 0.000 0.319 187 S C 0.229 174.823 174.600 -0.009 0.000 1.236 187 S CA 1.406 59.594 58.200 -0.020 0.000 0.964 187 S CB -0.638 62.523 63.200 -0.066 0.000 1.040 187 S HN 0.235 nan 8.310 nan 0.000 0.620 197 E N 0.961 120.955 120.200 -0.344 0.000 8.696 197 E HA -0.189 4.162 4.350 0.001 0.000 0.467 197 E C -1.534 174.786 176.600 -0.468 0.000 1.149 197 E CA 1.183 57.386 56.400 -0.327 0.000 1.997 197 E CB -0.476 29.091 29.700 -0.222 0.000 1.008 197 E HN 0.451 nan 8.360 nan 0.000 0.278 198 W N 1.341 122.427 121.300 -0.356 0.000 2.093 198 W HA 0.359 5.019 4.660 0.001 0.000 0.352 198 W C 1.008 177.238 176.519 -0.481 0.000 1.294 198 W CA 0.250 57.413 57.345 -0.302 0.000 1.290 198 W CB 0.416 29.758 29.460 -0.196 0.000 1.149 198 W HN 0.332 nan 8.180 nan 0.000 0.606 199 H N 0.515 119.578 119.070 -0.012 0.000 2.928 199 H HA 0.263 4.820 4.556 0.001 0.000 0.371 199 H C -0.511 174.817 175.328 0.001 0.000 1.186 199 H CA -1.045 54.954 56.048 -0.081 0.000 1.134 199 H CB 1.618 31.256 29.762 -0.208 0.000 1.824 199 H HN 0.290 nan 8.280 nan 0.000 0.554 200 N N 1.275 120.036 118.700 0.102 0.000 2.524 200 N HA 0.048 4.788 4.740 0.001 0.000 0.283 200 N C 0.991 176.544 175.510 0.072 0.000 1.142 200 N CA -0.398 52.694 53.050 0.071 0.000 0.984 200 N CB 2.100 40.607 38.487 0.034 0.000 1.155 200 N HN 0.338 nan 8.380 nan 0.000 0.467 201 L N 1.203 122.470 121.223 0.073 0.000 2.093 201 L HA -0.043 4.297 4.340 0.001 0.000 0.208 201 L C 2.271 179.174 176.870 0.056 0.000 1.085 201 L CA 1.404 56.288 54.840 0.074 0.000 0.755 201 L CB -0.351 41.763 42.059 0.091 0.000 0.904 201 L HN 0.560 nan 8.230 nan 0.000 0.435 202 M N -0.556 119.072 119.600 0.046 0.000 2.319 202 M HA -0.135 4.346 4.480 0.001 0.000 0.265 202 M C 1.762 178.080 176.300 0.029 0.000 1.068 202 M CA 1.312 56.633 55.300 0.035 0.000 1.118 202 M CB -0.385 32.233 32.600 0.029 0.000 1.395 202 M HN 0.304 nan 8.290 nan 0.000 0.435 203 D N -0.121 120.298 120.400 0.032 0.000 2.117 203 D HA -0.092 4.549 4.640 0.001 0.000 0.197 203 D C 0.286 176.601 176.300 0.025 0.000 0.987 203 D CA 0.840 54.859 54.000 0.032 0.000 0.829 203 D CB -0.090 40.736 40.800 0.044 0.000 0.961 203 D HN 0.361 nan 8.370 nan 0.000 0.460 204 L N 1.038 122.271 121.223 0.017 0.000 2.453 204 L HA 0.114 4.455 4.340 0.001 0.000 0.272 204 L C -1.169 175.691 176.870 -0.016 0.000 1.182 204 L CA -1.284 53.546 54.840 -0.016 0.000 0.858 204 L CB 0.419 42.458 42.059 -0.034 0.000 1.120 204 L HN 0.008 nan 8.230 nan 0.000 0.474 205 P HA -0.227 nan 4.420 nan 0.000 0.227 205 P C 0.168 177.466 177.300 -0.003 0.000 1.141 205 P CA 1.639 64.715 63.100 -0.041 0.000 0.964 205 P CB -0.044 31.599 31.700 -0.096 0.000 0.784 221 M N 0.288 120.007 119.600 0.198 0.000 2.659 221 M HA 0.107 4.588 4.480 0.001 0.000 0.243 221 M C 0.230 176.678 176.300 0.247 0.000 1.111 221 M CA 0.797 56.208 55.300 0.185 0.000 1.070 221 M CB 0.160 32.839 32.600 0.130 0.000 1.525 221 M HN 0.224 nan 8.290 nan 0.000 0.517 222 V N -1.469 118.573 119.914 0.214 0.000 3.250 222 V HA -0.003 4.117 4.120 0.001 0.000 0.240 222 V C 1.687 177.986 176.094 0.343 0.000 1.275 222 V CA 0.281 62.758 62.300 0.294 0.000 1.206 222 V CB 0.072 31.882 31.823 -0.021 0.000 0.976 222 V HN 0.267 nan 8.190 nan 0.000 0.467 223 I N 1.322 122.002 120.570 0.184 0.000 2.145 223 I HA -0.192 3.979 4.170 0.001 0.000 0.244 223 I C -0.353 175.842 176.117 0.131 0.000 1.075 223 I CA 2.320 63.701 61.300 0.135 0.000 1.332 223 I CB -1.395 36.656 38.000 0.085 0.000 1.033 223 I HN 0.334 nan 8.210 nan 0.000 0.410 224 P HA -0.167 nan 4.420 nan 0.000 0.221 224 P C 1.506 178.705 177.300 -0.168 0.000 1.145 224 P CA 1.535 64.590 63.100 -0.074 0.000 0.795 224 P CB -0.121 31.468 31.700 -0.184 0.000 0.775 225 F N -1.875 118.106 119.950 0.051 0.000 2.664 225 F HA 0.077 4.604 4.527 0.001 0.000 0.296 225 F C 2.067 177.881 175.800 0.024 0.000 1.125 225 F CA 0.440 58.441 58.000 0.001 0.000 1.444 225 F CB -0.634 38.320 39.000 -0.078 0.000 1.114 225 F HN -0.196 nan 8.300 nan 0.000 0.576 226 L N -0.530 120.827 121.223 0.222 0.000 2.072 226 L HA -0.134 4.206 4.340 0.001 0.000 0.205 226 L C 2.761 179.702 176.870 0.118 0.000 1.079 226 L CA 1.077 56.020 54.840 0.172 0.000 0.752 226 L CB -1.026 41.123 42.059 0.149 0.000 0.906 226 L HN 0.130 nan 8.230 nan 0.000 0.436 227 A N 0.774 123.644 122.820 0.084 0.000 1.865 227 A HA -0.128 4.193 4.320 0.001 0.000 0.217 227 A C 0.006 177.635 177.584 0.074 0.000 1.191 227 A CA 1.761 53.837 52.037 0.064 0.000 0.623 227 A CB -1.855 17.168 19.000 0.038 0.000 0.826 227 A HN 0.286 nan 8.150 nan 0.000 0.444 228 P HA -0.099 nan 4.420 nan 0.000 0.218 228 P C 1.555 178.943 177.300 0.146 0.000 1.149 228 P CA 0.636 63.791 63.100 0.093 0.000 0.817 228 P CB -0.043 31.696 31.700 0.065 0.000 0.785 229 L N 0.171 121.476 121.223 0.137 0.000 2.005 229 L HA -0.102 4.238 4.340 0.001 0.000 0.207 229 L C 2.085 179.079 176.870 0.206 0.000 1.072 229 L CA 2.015 56.944 54.840 0.150 0.000 0.744 229 L CB -1.079 41.046 42.059 0.111 0.000 0.895 229 L HN -0.218 nan 8.230 nan 0.000 0.433 230 K N -0.530 119.962 120.400 0.154 0.000 2.103 230 K HA -0.256 4.064 4.320 0.001 0.000 0.207 230 K C 2.208 178.887 176.600 0.131 0.000 1.048 230 K CA 1.760 58.127 56.287 0.133 0.000 0.930 230 K CB -0.218 32.339 32.500 0.095 0.000 0.716 230 K HN 0.245 nan 8.250 nan 0.000 0.444 231 K N -0.315 120.163 120.400 0.130 0.000 2.211 231 K HA -0.179 4.142 4.320 0.001 0.000 0.203 231 K C 1.680 178.363 176.600 0.138 0.000 1.050 231 K CA 1.004 57.356 56.287 0.107 0.000 0.945 231 K CB -0.069 32.486 32.500 0.092 0.000 0.732 231 K HN 0.252 nan 8.250 nan 0.000 0.451 232 W N 1.567 122.873 121.300 0.010 0.000 2.584 232 W HA 0.001 4.662 4.660 0.001 0.000 0.264 232 W C 0.200 176.722 176.519 0.004 0.000 1.264 232 W CA 0.038 57.383 57.345 0.001 0.000 1.306 232 W CB 0.309 29.770 29.460 0.001 0.000 1.110 232 W HN -0.152 nan 8.180 nan 0.000 0.606 233 I N 0.000 120.660 120.570 0.150 0.000 2.984 233 I HA 0.000 4.170 4.170 0.001 0.000 0.288 233 I CA 0.000 61.327 61.300 0.044 0.000 1.566 233 I CB 0.000 38.061 38.000 0.102 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494