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 1fdv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT XXXXXXXXXX DATA SEQUENCE XEVLDRTDIH TFHRFYQYLA LSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 R N -0.553 119.935 120.500 -0.019 0.000 2.197 2 R HA 0.269 4.610 4.340 0.002 0.000 0.188 2 R C 0.186 176.483 176.300 -0.004 0.000 1.015 2 R CA 1.282 57.373 56.100 -0.014 0.000 1.132 2 R CB -0.821 29.458 30.300 -0.035 0.000 1.134 2 R HN 0.689 nan 8.270 nan 0.000 0.560 3 T N 2.643 117.158 114.554 -0.064 0.000 2.775 3 T HA 0.153 4.504 4.350 0.002 0.000 0.281 3 T C -0.108 174.690 174.700 0.162 0.000 0.908 3 T CA 0.072 62.191 62.100 0.032 0.000 1.123 3 T CB 0.423 69.271 68.868 -0.032 0.000 0.879 3 T HN -0.195 nan 8.240 nan 0.000 0.547 4 V N 6.178 126.179 119.914 0.146 0.000 2.405 4 V HA 0.164 4.285 4.120 0.002 0.000 0.264 4 V C 0.416 176.610 176.094 0.166 0.000 1.048 4 V CA -0.376 62.029 62.300 0.175 0.000 0.966 4 V CB 0.389 32.294 31.823 0.137 0.000 1.015 4 V HN 0.586 nan 8.190 nan 0.000 0.477 5 V N 6.797 126.819 119.914 0.181 0.000 2.483 5 V HA 0.518 4.639 4.120 0.002 0.000 0.295 5 V C -0.206 175.934 176.094 0.076 0.000 1.035 5 V CA -0.652 61.705 62.300 0.094 0.000 0.896 5 V CB 1.901 33.760 31.823 0.060 0.000 0.986 5 V HN 0.703 nan 8.190 nan 0.000 0.447 6 L N 5.916 127.118 121.223 -0.034 0.000 2.349 6 L HA 0.712 5.053 4.340 0.002 0.000 0.278 6 L C -1.139 175.665 176.870 -0.109 0.000 0.996 6 L CA -0.252 54.548 54.840 -0.067 0.000 0.825 6 L CB 1.288 43.212 42.059 -0.226 0.000 1.243 6 L HN 0.592 nan 8.230 nan 0.000 0.412 7 I N 3.490 124.017 120.570 -0.073 0.000 2.545 7 I HA 0.414 4.585 4.170 0.002 0.000 0.292 7 I C 0.154 176.233 176.117 -0.064 0.000 1.040 7 I CA -0.454 60.794 61.300 -0.087 0.000 1.068 7 I CB 2.472 40.404 38.000 -0.114 0.000 1.251 7 I HN 0.581 nan 8.210 nan 0.000 0.424 8 T N 1.231 115.753 114.554 -0.054 0.000 2.927 8 T HA 0.631 4.982 4.350 0.002 0.000 0.281 8 T C 0.615 175.296 174.700 -0.031 0.000 0.998 8 T CA -0.160 61.923 62.100 -0.028 0.000 1.019 8 T CB 1.533 70.394 68.868 -0.010 0.000 1.061 8 T HN 1.186 nan 8.240 nan 0.000 0.518 9 G N -0.124 108.667 108.800 -0.016 0.000 2.342 9 G HA2 -0.168 3.793 3.960 0.002 0.000 0.267 9 G HA3 -0.168 3.793 3.960 0.002 0.000 0.267 9 G C 0.346 175.223 174.900 -0.040 0.000 0.922 9 G CA -0.178 44.913 45.100 -0.015 0.000 1.342 9 G HN 1.036 nan 8.290 nan 0.000 0.430 10 C N 1.276 120.547 119.300 -0.048 0.000 3.491 10 C HA 0.325 4.786 4.460 0.002 0.000 0.298 10 C C 2.562 177.507 174.990 -0.075 0.000 1.424 10 C CA 0.620 59.591 59.018 -0.078 0.000 1.772 10 C CB -0.270 27.400 27.740 -0.117 0.000 2.447 10 C HN 1.154 nan 8.230 nan 0.000 0.670 11 S N 1.423 117.098 115.700 -0.042 0.000 2.474 11 S HA 0.013 4.484 4.470 0.002 0.000 0.235 11 S C 0.669 175.258 174.600 -0.018 0.000 0.997 11 S CA 1.271 59.453 58.200 -0.031 0.000 0.949 11 S CB -0.148 63.050 63.200 -0.004 0.000 0.766 11 S HN 0.729 nan 8.310 nan 0.000 0.517 12 S N -1.958 113.738 115.700 -0.006 0.000 2.694 12 S HA 0.693 5.164 4.470 0.002 0.000 0.273 12 S C 0.637 175.264 174.600 0.045 0.000 1.180 12 S CA -0.537 57.681 58.200 0.030 0.000 0.864 12 S CB 0.363 63.583 63.200 0.033 0.000 1.198 12 S HN 1.522 nan 8.310 nan 0.000 0.499 13 G N 1.107 109.950 108.800 0.071 0.000 2.594 13 G HA2 -0.264 3.697 3.960 0.002 0.000 0.297 13 G HA3 -0.264 3.697 3.960 0.002 0.000 0.297 13 G C 0.782 175.696 174.900 0.023 0.000 1.273 13 G CA 0.423 45.541 45.100 0.030 0.000 0.974 13 G HN 1.255 nan 8.290 nan 0.000 0.552 14 I N 1.590 122.127 120.570 -0.055 0.000 2.163 14 I HA -0.120 4.051 4.170 0.002 0.000 0.243 14 I C 3.185 179.203 176.117 -0.166 0.000 1.085 14 I CA 2.553 63.764 61.300 -0.147 0.000 1.347 14 I CB -2.411 35.458 38.000 -0.219 0.000 1.044 14 I HN 0.754 nan 8.210 nan 0.000 0.408 15 G N 1.777 110.501 108.800 -0.126 0.000 2.553 15 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 15 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 15 G C 1.894 176.721 174.900 -0.121 0.000 1.195 15 G CA 1.166 46.189 45.100 -0.129 0.000 0.779 15 G HN 0.415 nan 8.290 nan 0.000 0.577 16 L N -0.799 120.386 121.223 -0.064 0.000 2.056 16 L HA -0.060 4.281 4.340 0.002 0.000 0.207 16 L C 2.845 179.621 176.870 -0.156 0.000 1.078 16 L CA 1.567 56.340 54.840 -0.112 0.000 0.749 16 L CB -0.353 41.662 42.059 -0.074 0.000 0.901 16 L HN 0.336 nan 8.230 nan 0.000 0.433 17 H N -0.914 118.070 119.070 -0.143 0.000 2.321 17 H HA -0.187 4.370 4.556 0.002 0.000 0.300 17 H C 2.120 177.344 175.328 -0.173 0.000 1.087 17 H CA 1.786 57.752 56.048 -0.137 0.000 1.319 17 H CB 0.045 29.741 29.762 -0.109 0.000 1.379 17 H HN 0.304 nan 8.280 nan 0.000 0.501 18 L N 1.247 122.393 121.223 -0.128 0.000 2.056 18 L HA -0.049 4.292 4.340 0.002 0.000 0.207 18 L C 2.554 179.290 176.870 -0.224 0.000 1.078 18 L CA 1.764 56.462 54.840 -0.236 0.000 0.749 18 L CB -1.020 40.785 42.059 -0.424 0.000 0.901 18 L HN 0.144 nan 8.230 nan 0.000 0.433 19 A N -0.585 122.107 122.820 -0.214 0.000 1.858 19 A HA -0.188 4.133 4.320 0.002 0.000 0.216 19 A C 2.375 179.840 177.584 -0.199 0.000 1.190 19 A CA 2.640 54.552 52.037 -0.208 0.000 0.617 19 A CB -1.434 17.436 19.000 -0.217 0.000 0.827 19 A HN 0.514 nan 8.150 nan 0.000 0.443 20 V N -0.796 118.992 119.914 -0.210 0.000 2.667 20 V HA -0.119 4.002 4.120 0.002 0.000 0.252 20 V C 2.348 178.361 176.094 -0.136 0.000 1.065 20 V CA 2.523 64.712 62.300 -0.185 0.000 1.083 20 V CB -0.858 30.841 31.823 -0.207 0.000 0.692 20 V HN 0.532 nan 8.190 nan 0.000 0.468 21 R N 0.519 120.937 120.500 -0.137 0.000 2.096 21 R HA 0.006 4.347 4.340 0.002 0.000 0.235 21 R C 1.983 178.227 176.300 -0.094 0.000 1.127 21 R CA 2.229 58.270 56.100 -0.098 0.000 0.968 21 R CB -0.975 29.269 30.300 -0.094 0.000 0.861 21 R HN 0.592 nan 8.270 nan 0.000 0.440 22 L N -0.229 120.900 121.223 -0.156 0.000 2.044 22 L HA 0.031 4.372 4.340 0.002 0.000 0.205 22 L C 2.542 179.441 176.870 0.048 0.000 1.075 22 L CA 1.274 55.998 54.840 -0.194 0.000 0.747 22 L CB -0.662 41.148 42.059 -0.416 0.000 0.903 22 L HN 0.337 nan 8.230 nan 0.000 0.435 23 A N 0.087 122.908 122.820 0.002 0.000 1.917 23 A HA -0.247 4.074 4.320 0.002 0.000 0.219 23 A C 2.363 179.975 177.584 0.047 0.000 1.182 23 A CA 2.347 54.404 52.037 0.034 0.000 0.633 23 A CB -0.747 18.230 19.000 -0.040 0.000 0.819 23 A HN 0.530 nan 8.150 nan 0.000 0.448 24 S N -0.563 115.149 115.700 0.019 0.000 2.575 24 S HA 0.131 4.602 4.470 0.002 0.000 0.215 24 S C 0.349 174.976 174.600 0.045 0.000 0.966 24 S CA 0.265 58.478 58.200 0.022 0.000 0.911 24 S CB -0.640 62.556 63.200 -0.006 0.000 0.780 24 S HN 0.592 nan 8.310 nan 0.000 0.514 25 D N 2.769 123.221 120.400 0.086 0.000 2.449 25 D HA 0.116 4.757 4.640 0.002 0.000 0.236 25 D C -1.518 174.835 176.300 0.088 0.000 1.149 25 D CA -1.273 52.794 54.000 0.111 0.000 0.878 25 D CB 0.802 41.733 40.800 0.219 0.000 1.198 25 D HN -0.012 nan 8.370 nan 0.000 0.446 26 P HA -0.111 nan 4.420 nan 0.000 0.222 26 P C 0.955 178.271 177.300 0.026 0.000 1.147 26 P CA 0.862 63.985 63.100 0.038 0.000 0.790 26 P CB -0.032 31.686 31.700 0.030 0.000 0.780 27 S N -0.654 115.064 115.700 0.029 0.000 2.561 27 S HA -0.126 4.345 4.470 0.002 0.000 0.225 27 S C 0.974 175.548 174.600 -0.042 0.000 0.977 27 S CA 0.101 58.289 58.200 -0.018 0.000 0.926 27 S CB -1.056 62.115 63.200 -0.049 0.000 0.769 27 S HN 0.193 nan 8.310 nan 0.000 0.533 28 Q N 0.325 120.117 119.800 -0.012 0.000 2.457 28 Q HA -0.169 4.172 4.340 0.002 0.000 0.283 28 Q C 0.614 176.572 176.000 -0.069 0.000 1.234 28 Q CA 0.942 56.737 55.803 -0.015 0.000 0.877 28 Q CB -2.839 25.892 28.738 -0.012 0.000 1.250 28 Q HN 0.941 nan 8.270 nan 0.000 0.481 29 S N -2.198 113.398 115.700 -0.174 0.000 2.559 29 S HA 0.267 4.738 4.470 0.002 0.000 0.226 29 S C 0.117 174.483 174.600 -0.389 0.000 1.030 29 S CA -0.411 57.605 58.200 -0.307 0.000 0.956 29 S CB 0.319 63.247 63.200 -0.453 0.000 0.900 29 S HN 0.231 nan 8.310 nan 0.000 0.510 30 F N 3.295 123.248 119.950 0.005 0.000 2.411 30 F HA 0.643 5.171 4.527 0.001 0.000 0.355 30 F C 0.254 176.054 175.800 -0.000 0.000 1.117 30 F CA -1.023 56.980 58.000 0.005 0.000 1.139 30 F CB 1.072 40.068 39.000 -0.007 0.000 1.120 30 F HN -0.047 nan 8.300 nan 0.000 0.493 31 K N 3.413 123.924 120.400 0.185 0.000 2.263 31 K HA 0.560 4.881 4.320 0.002 0.000 0.272 31 K C -1.607 175.056 176.600 0.105 0.000 1.033 31 K CA -0.403 55.946 56.287 0.103 0.000 0.884 31 K CB 1.007 33.560 32.500 0.089 0.000 1.107 31 K HN 0.402 nan 8.250 nan 0.000 0.460 32 V N 6.310 126.226 119.914 0.003 0.000 2.347 32 V HA 0.277 4.398 4.120 0.002 0.000 0.280 32 V C -0.838 175.168 176.094 -0.148 0.000 1.021 32 V CA -0.723 61.559 62.300 -0.030 0.000 0.847 32 V CB 0.497 32.285 31.823 -0.058 0.000 0.990 32 V HN 0.647 nan 8.190 nan 0.000 0.444 33 Y N 3.773 124.060 120.300 -0.022 0.000 2.691 33 Y HA 0.535 5.085 4.550 0.000 0.000 0.338 33 Y C 0.984 176.850 175.900 -0.056 0.000 1.148 33 Y CA -0.215 57.876 58.100 -0.016 0.000 1.430 33 Y CB 0.634 39.095 38.460 0.002 0.000 1.303 33 Y HN 0.732 nan 8.280 nan 0.000 0.499 34 A N 2.397 125.184 122.820 -0.055 0.000 2.440 34 A HA 0.503 4.824 4.320 0.002 0.000 0.251 34 A C 0.284 177.853 177.584 -0.025 0.000 1.089 34 A CA -0.070 51.911 52.037 -0.093 0.000 0.779 34 A CB 0.243 19.110 19.000 -0.221 0.000 1.022 34 A HN 0.511 nan 8.150 nan 0.000 0.492 35 T N 2.426 116.969 114.554 -0.018 0.000 2.829 35 T HA 0.590 4.941 4.350 0.002 0.000 0.280 35 T C -0.821 173.881 174.700 0.003 0.000 0.999 35 T CA -0.108 62.004 62.100 0.020 0.000 0.983 35 T CB 0.681 69.568 68.868 0.031 0.000 0.968 35 T HN 0.414 nan 8.240 nan 0.000 0.446 36 L N 2.471 123.709 121.223 0.026 0.000 2.381 36 L HA 0.595 4.936 4.340 0.002 0.000 0.268 36 L C 1.517 178.409 176.870 0.035 0.000 0.997 36 L CA -0.668 54.185 54.840 0.022 0.000 0.818 36 L CB 1.706 43.782 42.059 0.029 0.000 1.310 36 L HN 0.496 nan 8.230 nan 0.000 0.416 37 R N 0.754 121.272 120.500 0.030 0.000 2.062 37 R HA -0.047 4.294 4.340 0.002 0.000 0.229 37 R C -0.341 175.981 176.300 0.036 0.000 1.128 37 R CA 1.338 57.458 56.100 0.033 0.000 0.960 37 R CB 0.260 30.577 30.300 0.029 0.000 0.855 37 R HN 0.755 nan 8.270 nan 0.000 0.432 38 D N 0.297 120.719 120.400 0.036 0.000 2.438 38 D HA 0.118 4.759 4.640 0.002 0.000 0.257 38 D C 0.903 177.232 176.300 0.048 0.000 1.148 38 D CA -0.222 53.801 54.000 0.039 0.000 0.902 38 D CB 0.810 41.630 40.800 0.033 0.000 1.062 38 D HN 0.138 nan 8.370 nan 0.000 0.518 39 L N 2.457 123.715 121.223 0.059 0.000 2.456 39 L HA -0.193 4.148 4.340 0.002 0.000 0.225 39 L C 1.931 178.847 176.870 0.076 0.000 1.142 39 L CA 1.008 55.896 54.840 0.080 0.000 0.796 39 L CB -0.231 41.882 42.059 0.090 0.000 0.920 39 L HN 0.370 nan 8.230 nan 0.000 0.446 40 K N -0.705 119.729 120.400 0.056 0.000 2.442 40 K HA -0.099 4.223 4.320 0.002 0.000 0.198 40 K C 1.613 178.244 176.600 0.052 0.000 1.042 40 K CA 1.416 57.732 56.287 0.048 0.000 0.958 40 K CB -0.167 32.354 32.500 0.035 0.000 0.766 40 K HN 0.331 nan 8.250 nan 0.000 0.474 41 T N -0.979 113.608 114.554 0.055 0.000 3.214 41 T HA 0.047 4.398 4.350 0.002 0.000 0.264 41 T C 1.288 176.026 174.700 0.063 0.000 1.012 41 T CA -0.498 61.632 62.100 0.050 0.000 0.901 41 T CB 0.144 69.033 68.868 0.036 0.000 1.070 41 T HN 0.263 nan 8.240 nan 0.000 0.561 42 Q N -0.100 119.763 119.800 0.105 0.000 2.472 42 Q HA 0.202 4.543 4.340 0.002 0.000 0.208 42 Q C 2.104 178.222 176.000 0.197 0.000 0.958 42 Q CA 0.692 56.587 55.803 0.154 0.000 0.932 42 Q CB -0.629 28.284 28.738 0.292 0.000 1.007 42 Q HN 0.468 nan 8.270 nan 0.000 0.508 43 G N 2.438 111.330 108.800 0.154 0.000 2.721 43 G HA2 -0.367 3.594 3.960 0.002 0.000 0.218 43 G HA3 -0.367 3.594 3.960 0.002 0.000 0.218 43 G C 1.450 176.415 174.900 0.110 0.000 1.265 43 G CA 1.238 46.424 45.100 0.143 0.000 0.796 43 G HN 0.349 nan 8.290 nan 0.000 0.620 44 R N -0.436 120.093 120.500 0.049 0.000 2.140 44 R HA -0.093 4.248 4.340 0.002 0.000 0.250 44 R C 2.623 178.900 176.300 -0.038 0.000 1.150 44 R CA 1.432 57.538 56.100 0.009 0.000 0.966 44 R CB -0.640 29.660 30.300 -0.001 0.000 0.869 44 R HN 0.372 nan 8.270 nan 0.000 0.445 45 L N -0.508 120.660 121.223 -0.093 0.000 1.970 45 L HA -0.234 4.107 4.340 0.002 0.000 0.212 45 L C 2.064 178.785 176.870 -0.248 0.000 1.071 45 L CA 1.929 56.622 54.840 -0.246 0.000 0.751 45 L CB -0.448 41.376 42.059 -0.391 0.000 0.889 45 L HN 0.338 nan 8.230 nan 0.000 0.432 46 W N 0.441 121.718 121.300 -0.040 0.000 2.335 46 W HA -0.245 4.416 4.660 0.002 0.000 0.311 46 W C 2.534 179.030 176.519 -0.039 0.000 1.213 46 W CA 1.175 58.497 57.345 -0.038 0.000 1.274 46 W CB -0.318 29.124 29.460 -0.029 0.000 1.148 46 W HN 0.223 nan 8.180 nan 0.000 0.498 47 E N 0.275 120.576 120.200 0.169 0.000 2.049 47 E HA -0.287 4.064 4.350 0.002 0.000 0.198 47 E C 2.272 178.889 176.600 0.027 0.000 1.007 47 E CA 2.101 58.551 56.400 0.083 0.000 0.809 47 E CB -0.500 29.232 29.700 0.053 0.000 0.749 47 E HN 0.193 nan 8.360 nan 0.000 0.450 48 A N 0.984 123.787 122.820 -0.028 0.000 1.849 48 A HA -0.241 4.080 4.320 0.002 0.000 0.217 48 A C 2.422 179.962 177.584 -0.074 0.000 1.202 48 A CA 2.470 54.454 52.037 -0.088 0.000 0.629 48 A CB -1.307 17.588 19.000 -0.174 0.000 0.834 48 A HN 0.397 nan 8.150 nan 0.000 0.447 49 A N -0.726 122.042 122.820 -0.086 0.000 1.873 49 A HA -0.244 4.077 4.320 0.002 0.000 0.218 49 A C 2.260 179.860 177.584 0.026 0.000 1.193 49 A CA 2.088 54.092 52.037 -0.055 0.000 0.629 49 A CB -0.610 18.326 19.000 -0.106 0.000 0.826 49 A HN 0.552 nan 8.150 nan 0.000 0.447 50 R N -0.835 119.719 120.500 0.090 0.000 2.094 50 R HA -0.180 4.161 4.340 0.002 0.000 0.239 50 R C 2.502 178.823 176.300 0.035 0.000 1.137 50 R CA 1.631 57.778 56.100 0.080 0.000 0.943 50 R CB -0.548 29.808 30.300 0.094 0.000 0.850 50 R HN 0.537 nan 8.270 nan 0.000 0.433 51 A N 0.426 123.259 122.820 0.020 0.000 1.948 51 A HA -0.190 4.131 4.320 0.002 0.000 0.220 51 A C 1.958 179.539 177.584 -0.005 0.000 1.177 51 A CA 1.349 53.389 52.037 0.004 0.000 0.636 51 A CB -0.452 18.545 19.000 -0.005 0.000 0.815 51 A HN 0.260 nan 8.150 nan 0.000 0.449 52 L N -1.572 119.642 121.223 -0.016 0.000 2.478 52 L HA 0.351 4.692 4.340 0.002 0.000 0.223 52 L C 1.280 178.146 176.870 -0.006 0.000 1.140 52 L CA 1.024 55.852 54.840 -0.021 0.000 0.842 52 L CB -0.669 41.361 42.059 -0.048 0.000 0.953 52 L HN 0.876 nan 8.230 nan 0.000 0.452 53 A N -1.401 121.423 122.820 0.006 0.000 2.301 53 A HA -0.210 4.111 4.320 0.002 0.000 0.283 53 A C 0.353 177.945 177.584 0.014 0.000 1.419 53 A CA 0.508 52.553 52.037 0.013 0.000 0.730 53 A CB -2.654 16.352 19.000 0.010 0.000 1.161 53 A HN 0.290 nan 8.150 nan 0.000 0.356 54 C N 3.343 122.655 119.300 0.020 0.000 2.273 54 C HA 0.603 5.064 4.460 0.002 0.000 0.328 54 C C -1.447 173.563 174.990 0.033 0.000 1.275 54 C CA -1.093 57.937 59.018 0.021 0.000 1.704 54 C CB 0.537 28.284 27.740 0.013 0.000 2.326 54 C HN 0.758 nan 8.230 nan 0.000 0.517 55 P HA 0.009 nan 4.420 nan 0.000 0.263 55 P C -2.325 174.996 177.300 0.034 0.000 1.162 55 P CA -0.465 62.651 63.100 0.026 0.000 0.758 55 P CB -0.345 31.368 31.700 0.021 0.000 0.773 56 P HA -0.038 nan 4.420 nan 0.000 0.263 56 P C 1.037 178.354 177.300 0.029 0.000 1.195 56 P CA 1.168 64.288 63.100 0.034 0.000 0.762 56 P CB 0.119 31.830 31.700 0.018 0.000 0.799 57 G N 3.203 112.027 108.800 0.040 0.000 2.205 57 G HA2 -0.346 3.615 3.960 0.002 0.000 0.261 57 G HA3 -0.346 3.615 3.960 0.002 0.000 0.261 57 G C 1.250 176.154 174.900 0.006 0.000 0.980 57 G CA 0.611 45.724 45.100 0.021 0.000 0.632 57 G HN 0.605 nan 8.290 nan 0.000 0.533 58 S N -1.056 114.656 115.700 0.020 0.000 2.383 58 S HA 0.360 4.831 4.470 0.002 0.000 0.227 58 S C 0.980 175.563 174.600 -0.029 0.000 1.026 58 S CA 1.360 59.565 58.200 0.008 0.000 0.981 58 S CB 0.209 63.422 63.200 0.023 0.000 0.818 58 S HN 1.082 nan 8.310 nan 0.000 0.472 59 L N 1.358 122.573 121.223 -0.012 0.000 2.317 59 L HA 0.636 4.977 4.340 0.002 0.000 0.281 59 L C -0.626 176.259 176.870 0.026 0.000 1.024 59 L CA -0.346 54.448 54.840 -0.076 0.000 0.810 59 L CB 1.685 43.635 42.059 -0.181 0.000 1.240 59 L HN 0.214 nan 8.230 nan 0.000 0.427 60 E N 1.196 121.329 120.200 -0.112 0.000 2.343 60 E HA 0.515 4.866 4.350 0.002 0.000 0.278 60 E C -1.395 175.206 176.600 0.001 0.000 0.910 60 E CA -0.620 55.769 56.400 -0.018 0.000 0.757 60 E CB 2.213 31.657 29.700 -0.428 0.000 1.218 60 E HN 0.661 nan 8.360 nan 0.000 0.435 61 T N 0.256 114.936 114.554 0.209 0.000 2.856 61 T HA 0.751 5.102 4.350 0.002 0.000 0.283 61 T C -0.312 174.493 174.700 0.176 0.000 1.008 61 T CA -0.717 61.475 62.100 0.154 0.000 0.997 61 T CB 0.794 69.788 68.868 0.210 0.000 0.992 61 T HN 0.266 nan 8.240 nan 0.000 0.454 62 L N 1.147 122.461 121.223 0.153 0.000 2.283 62 L HA 0.600 4.941 4.340 0.002 0.000 0.259 62 L C -0.176 176.760 176.870 0.110 0.000 1.027 62 L CA -1.263 53.669 54.840 0.153 0.000 0.828 62 L CB 2.300 44.470 42.059 0.185 0.000 1.380 62 L HN 0.691 nan 8.230 nan 0.000 0.425 63 Q N 2.116 121.973 119.800 0.094 0.000 2.314 63 Q HA 0.626 4.967 4.340 0.002 0.000 0.259 63 Q C -1.563 174.477 176.000 0.067 0.000 0.951 63 Q CA -0.406 55.441 55.803 0.073 0.000 0.909 63 Q CB 1.738 30.514 28.738 0.063 0.000 1.236 63 Q HN 0.560 nan 8.270 nan 0.000 0.444 64 L N 4.145 125.403 121.223 0.058 0.000 2.528 64 L HA 0.416 4.757 4.340 0.002 0.000 0.267 64 L C -1.929 174.969 176.870 0.047 0.000 0.961 64 L CA -0.575 54.300 54.840 0.058 0.000 0.866 64 L CB 1.862 43.961 42.059 0.067 0.000 1.248 64 L HN 0.655 nan 8.230 nan 0.000 0.404 65 D N 3.601 124.027 120.400 0.044 0.000 2.427 65 D HA 0.196 4.837 4.640 0.002 0.000 0.226 65 D C 1.130 177.453 176.300 0.039 0.000 1.076 65 D CA -0.412 53.611 54.000 0.038 0.000 0.849 65 D CB 1.780 42.600 40.800 0.033 0.000 1.052 65 D HN 0.389 nan 8.370 nan 0.000 0.515 66 V N 2.941 122.879 119.914 0.040 0.000 2.867 66 V HA -0.164 3.957 4.120 0.002 0.000 0.260 66 V C 1.426 177.542 176.094 0.036 0.000 1.099 66 V CA 1.167 63.492 62.300 0.042 0.000 1.122 66 V CB -0.805 31.042 31.823 0.041 0.000 0.708 66 V HN 0.468 nan 8.190 nan 0.000 0.490 67 R N 1.888 122.406 120.500 0.031 0.000 2.340 67 R HA 0.278 4.619 4.340 0.002 0.000 0.215 67 R C 0.033 176.348 176.300 0.024 0.000 1.017 67 R CA 0.714 56.830 56.100 0.026 0.000 1.111 67 R CB -0.538 29.777 30.300 0.025 0.000 1.049 67 R HN 0.715 nan 8.270 nan 0.000 0.490 68 D N -0.528 119.887 120.400 0.026 0.000 2.602 68 D HA 0.097 4.738 4.640 0.002 0.000 0.245 68 D C 0.418 176.730 176.300 0.021 0.000 1.325 68 D CA -0.617 53.395 54.000 0.021 0.000 0.952 68 D CB 1.522 42.334 40.800 0.020 0.000 1.317 68 D HN -0.058 nan 8.370 nan 0.000 0.577 69 S N 3.198 118.906 115.700 0.014 0.000 2.400 69 S HA -0.214 4.257 4.470 0.002 0.000 0.232 69 S C 1.710 176.312 174.600 0.003 0.000 1.025 69 S CA 0.832 59.036 58.200 0.007 0.000 0.993 69 S CB -0.111 63.088 63.200 -0.001 0.000 0.808 69 S HN 0.459 nan 8.310 nan 0.000 0.478 70 K N 1.583 121.986 120.400 0.004 0.000 2.009 70 K HA -0.030 4.291 4.320 0.002 0.000 0.210 70 K C 2.618 179.223 176.600 0.009 0.000 1.049 70 K CA 1.360 57.649 56.287 0.003 0.000 0.929 70 K CB -0.640 31.864 32.500 0.006 0.000 0.714 70 K HN 0.288 nan 8.250 nan 0.000 0.440 71 S N -0.095 115.616 115.700 0.019 0.000 2.365 71 S HA -0.167 4.304 4.470 0.002 0.000 0.225 71 S C 1.903 176.526 174.600 0.039 0.000 1.039 71 S CA 1.636 59.854 58.200 0.030 0.000 1.033 71 S CB -0.384 62.837 63.200 0.035 0.000 0.887 71 S HN 0.139 nan 8.310 nan 0.000 0.447 72 V N 2.273 122.212 119.914 0.042 0.000 2.282 72 V HA -0.258 3.863 4.120 0.002 0.000 0.249 72 V C 2.766 178.880 176.094 0.032 0.000 1.057 72 V CA 2.015 64.354 62.300 0.064 0.000 1.032 72 V CB -1.557 30.301 31.823 0.058 0.000 0.645 72 V HN 0.631 nan 8.190 nan 0.000 0.447 73 A N 0.087 122.899 122.820 -0.013 0.000 1.851 73 A HA -0.163 4.158 4.320 0.002 0.000 0.216 73 A C 2.481 180.047 177.584 -0.031 0.000 1.195 73 A CA 2.595 54.600 52.037 -0.054 0.000 0.622 73 A CB -1.151 17.824 19.000 -0.042 0.000 0.831 73 A HN 0.627 nan 8.150 nan 0.000 0.444 74 A N -0.103 122.716 122.820 -0.002 0.000 1.863 74 A HA -0.043 4.278 4.320 0.002 0.000 0.218 74 A C 2.610 180.211 177.584 0.028 0.000 1.233 74 A CA 3.384 55.429 52.037 0.013 0.000 0.655 74 A CB -1.536 17.480 19.000 0.026 0.000 0.839 74 A HN 1.451 nan 8.150 nan 0.000 0.454 75 A N -0.673 122.181 122.820 0.056 0.000 1.894 75 A HA -0.337 3.984 4.320 0.002 0.000 0.220 75 A C 2.264 179.893 177.584 0.075 0.000 1.237 75 A CA 2.757 54.846 52.037 0.086 0.000 0.660 75 A CB -0.795 18.282 19.000 0.127 0.000 0.835 75 A HN 0.622 nan 8.150 nan 0.000 0.461 76 R N -0.515 120.038 120.500 0.089 0.000 2.112 76 R HA -0.231 4.110 4.340 0.002 0.000 0.242 76 R C 2.201 178.476 176.300 -0.043 0.000 1.137 76 R CA 2.184 58.296 56.100 0.019 0.000 0.944 76 R CB -0.368 29.747 30.300 -0.308 0.000 0.857 76 R HN 0.742 nan 8.270 nan 0.000 0.435 77 E N -0.501 119.671 120.200 -0.046 0.000 2.153 77 E HA -0.148 4.203 4.350 0.002 0.000 0.194 77 E C 1.930 178.522 176.600 -0.014 0.000 0.988 77 E CA 0.722 57.101 56.400 -0.035 0.000 0.811 77 E CB 0.095 29.780 29.700 -0.024 0.000 0.746 77 E HN 0.254 nan 8.360 nan 0.000 0.466 78 R N 0.410 120.914 120.500 0.005 0.000 2.328 78 R HA -0.029 4.312 4.340 0.002 0.000 0.207 78 R C 0.316 176.614 176.300 -0.003 0.000 1.056 78 R CA 0.331 56.455 56.100 0.039 0.000 1.016 78 R CB 0.003 30.358 30.300 0.092 0.000 0.872 78 R HN 0.030 nan 8.270 nan 0.000 0.471 79 V N 2.865 122.680 119.914 -0.164 0.000 2.149 79 V HA -0.049 4.072 4.120 0.002 0.000 0.245 79 V C 1.973 177.991 176.094 -0.127 0.000 1.349 79 V CA 0.508 62.568 62.300 -0.400 0.000 1.289 79 V CB -0.041 31.467 31.823 -0.525 0.000 1.401 79 V HN 0.372 nan 8.190 nan 0.000 0.501 80 T N 0.545 115.114 114.554 0.026 0.000 2.760 80 T HA -0.292 4.059 4.350 0.002 0.000 0.269 80 T C 1.444 176.182 174.700 0.064 0.000 1.047 80 T CA 2.002 64.142 62.100 0.067 0.000 1.139 80 T CB -0.122 68.812 68.868 0.109 0.000 0.855 80 T HN 0.568 nan 8.240 nan 0.000 0.471 81 E N 1.099 121.351 120.200 0.086 0.000 2.160 81 E HA 0.190 4.541 4.350 0.002 0.000 0.195 81 E C 2.026 178.651 176.600 0.041 0.000 0.991 81 E CA 1.285 57.731 56.400 0.078 0.000 0.810 81 E CB -0.828 28.940 29.700 0.114 0.000 0.742 81 E HN 0.765 nan 8.360 nan 0.000 0.466 82 G N 0.417 109.227 108.800 0.017 0.000 2.241 82 G HA2 -0.359 3.602 3.960 0.002 0.000 0.244 82 G HA3 -0.359 3.602 3.960 0.002 0.000 0.244 82 G C 0.444 175.358 174.900 0.024 0.000 0.998 82 G CA 0.493 45.600 45.100 0.012 0.000 0.621 82 G HN 0.393 nan 8.290 nan 0.000 0.519 83 R N -1.155 119.368 120.500 0.038 0.000 2.944 83 R HA 0.878 5.219 4.340 0.002 0.000 0.233 83 R C -0.982 175.359 176.300 0.068 0.000 1.346 83 R CA -0.691 55.441 56.100 0.054 0.000 1.082 83 R CB 1.721 32.051 30.300 0.050 0.000 1.434 83 R HN 0.466 nan 8.270 nan 0.000 0.510 84 V N 1.336 121.298 119.914 0.081 0.000 2.735 84 V HA 0.093 4.214 4.120 0.002 0.000 0.276 84 V C -0.766 175.361 176.094 0.055 0.000 1.083 84 V CA -0.660 61.676 62.300 0.059 0.000 0.923 84 V CB 1.506 33.354 31.823 0.042 0.000 1.053 84 V HN 0.905 nan 8.190 nan 0.000 0.471 85 D N 2.164 122.603 120.400 0.064 0.000 2.213 85 D HA 0.049 4.690 4.640 0.002 0.000 0.205 85 D C 0.542 176.882 176.300 0.067 0.000 0.961 85 D CA 1.214 55.258 54.000 0.072 0.000 0.853 85 D CB 1.167 42.022 40.800 0.091 0.000 0.967 85 D HN 0.364 nan 8.370 nan 0.000 0.496 86 V N 2.188 122.135 119.914 0.054 0.000 2.409 86 V HA 0.212 4.333 4.120 0.002 0.000 0.290 86 V C -0.698 175.368 176.094 -0.046 0.000 1.017 86 V CA -0.844 61.472 62.300 0.028 0.000 0.841 86 V CB 2.301 34.154 31.823 0.050 0.000 1.003 86 V HN -0.052 nan 8.190 nan 0.000 0.426 87 L N 6.713 127.890 121.223 -0.078 0.000 2.265 87 L HA 0.612 4.953 4.340 0.002 0.000 0.289 87 L C -0.325 176.494 176.870 -0.086 0.000 1.033 87 L CA 0.107 54.844 54.840 -0.171 0.000 0.814 87 L CB 1.570 43.508 42.059 -0.202 0.000 1.203 87 L HN 0.442 nan 8.230 nan 0.000 0.423 88 V N 5.530 125.389 119.914 -0.092 0.000 2.275 88 V HA 0.176 4.297 4.120 0.002 0.000 0.272 88 V C -0.086 175.993 176.094 -0.025 0.000 1.028 88 V CA -0.513 61.773 62.300 -0.023 0.000 0.810 88 V CB 0.932 32.741 31.823 -0.023 0.000 1.043 88 V HN 0.849 nan 8.190 nan 0.000 0.453 89 C N 5.359 124.665 119.300 0.009 0.000 2.311 89 C HA 0.279 4.740 4.460 0.002 0.000 0.357 89 C C 0.886 175.907 174.990 0.051 0.000 1.086 89 C CA -0.217 58.811 59.018 0.016 0.000 1.486 89 C CB -1.631 26.122 27.740 0.020 0.000 1.974 89 C HN 0.926 nan 8.230 nan 0.000 0.508 90 N N 1.856 120.576 118.700 0.033 0.000 2.690 90 N HA 0.545 5.286 4.740 0.002 0.000 0.255 90 N C -0.776 174.754 175.510 0.032 0.000 1.195 90 N CA -0.054 53.026 53.050 0.050 0.000 0.790 90 N CB 0.697 39.197 38.487 0.022 0.000 1.216 90 N HN 0.587 nan 8.380 nan 0.000 0.528 91 A N 1.727 124.573 122.820 0.044 0.000 2.893 91 A HA 0.607 4.928 4.320 0.002 0.000 0.298 91 A C 0.005 177.625 177.584 0.060 0.000 1.227 91 A CA -0.425 51.638 52.037 0.043 0.000 0.845 91 A CB -0.104 18.914 19.000 0.030 0.000 1.430 91 A HN 0.592 nan 8.150 nan 0.000 0.493 92 G N 0.234 109.083 108.800 0.082 0.000 2.511 92 G HA2 0.739 4.700 3.960 0.002 0.000 0.316 92 G HA3 0.739 4.700 3.960 0.002 0.000 0.316 92 G C -0.643 174.322 174.900 0.110 0.000 1.210 92 G CA -0.778 44.394 45.100 0.119 0.000 0.969 92 G HN 0.687 nan 8.290 nan 0.000 0.492 93 L N -0.533 120.775 121.223 0.142 0.000 2.466 93 L HA 0.602 4.943 4.340 0.002 0.000 0.258 93 L C 0.431 177.400 176.870 0.165 0.000 0.973 93 L CA -0.986 53.919 54.840 0.108 0.000 0.826 93 L CB 2.355 44.467 42.059 0.089 0.000 1.372 93 L HN 0.791 nan 8.230 nan 0.000 0.409 94 G N 1.026 109.843 108.800 0.030 0.000 2.601 94 G HA2 0.766 4.727 3.960 0.002 0.000 0.317 94 G HA3 0.766 4.727 3.960 0.002 0.000 0.317 94 G C -1.820 173.090 174.900 0.017 0.000 1.246 94 G CA -0.449 44.594 45.100 -0.094 0.000 1.012 94 G HN 0.330 nan 8.290 nan 0.000 0.494 95 L N -0.340 120.900 121.223 0.028 0.000 2.526 95 L HA 0.757 5.098 4.340 0.002 0.000 0.263 95 L C -1.574 175.328 176.870 0.052 0.000 0.943 95 L CA -0.763 54.109 54.840 0.054 0.000 0.859 95 L CB 2.043 44.152 42.059 0.083 0.000 1.313 95 L HN 0.697 nan 8.230 nan 0.000 0.406 96 L N 4.455 125.711 121.223 0.055 0.000 2.455 96 L HA 1.106 5.447 4.340 0.002 0.000 0.264 96 L C -0.497 176.410 176.870 0.062 0.000 0.968 96 L CA 0.844 55.741 54.840 0.096 0.000 0.827 96 L CB 1.994 44.141 42.059 0.146 0.000 1.317 96 L HN 0.972 nan 8.230 nan 0.000 0.407 97 G N 2.970 111.752 108.800 -0.030 0.000 2.368 97 G HA2 0.257 4.218 3.960 0.002 0.000 0.302 97 G HA3 0.257 4.218 3.960 0.002 0.000 0.302 97 G C -3.437 171.299 174.900 -0.272 0.000 1.329 97 G CA -0.594 44.209 45.100 -0.494 0.000 0.935 97 G HN 0.532 nan 8.290 nan 0.000 0.590 98 P HA 0.292 nan 4.420 nan 0.000 0.271 98 P C 1.280 178.535 177.300 -0.075 0.000 1.233 98 P CA -0.444 62.603 63.100 -0.088 0.000 0.764 98 P CB 1.115 32.753 31.700 -0.104 0.000 0.825 99 L N 4.523 125.717 121.223 -0.048 0.000 2.051 99 L HA -0.250 4.091 4.340 0.002 0.000 0.214 99 L C 1.946 178.798 176.870 -0.031 0.000 1.076 99 L CA 1.948 56.762 54.840 -0.043 0.000 0.758 99 L CB -0.764 41.264 42.059 -0.051 0.000 0.890 99 L HN 0.413 nan 8.230 nan 0.000 0.433 100 E N -0.649 119.537 120.200 -0.023 0.000 2.516 100 E HA -0.094 4.257 4.350 0.002 0.000 0.199 100 E C 1.390 177.985 176.600 -0.009 0.000 1.069 100 E CA 0.876 57.270 56.400 -0.011 0.000 0.876 100 E CB -0.112 29.588 29.700 0.000 0.000 0.843 100 E HN 0.610 nan 8.360 nan 0.000 0.530 101 A N 0.851 123.657 122.820 -0.024 0.000 2.431 101 A HA 0.306 4.627 4.320 0.002 0.000 0.239 101 A C 0.846 178.418 177.584 -0.020 0.000 1.230 101 A CA -0.448 51.576 52.037 -0.021 0.000 0.928 101 A CB 0.216 19.189 19.000 -0.045 0.000 1.006 101 A HN 0.118 nan 8.150 nan 0.000 0.520 102 L N 0.961 122.170 121.223 -0.023 0.000 2.349 102 L HA 0.466 4.807 4.340 0.002 0.000 0.275 102 L C 0.877 177.747 176.870 -0.001 0.000 1.115 102 L CA -0.470 54.364 54.840 -0.011 0.000 0.820 102 L CB 1.228 43.280 42.059 -0.012 0.000 1.135 102 L HN 0.283 nan 8.230 nan 0.000 0.445 103 G N 1.151 109.955 108.800 0.007 0.000 2.353 103 G HA2 0.122 4.083 3.960 0.002 0.000 0.284 103 G HA3 0.122 4.083 3.960 0.002 0.000 0.284 103 G C 0.613 175.518 174.900 0.009 0.000 1.172 103 G CA -0.350 44.756 45.100 0.009 0.000 0.854 103 G HN 0.890 nan 8.290 nan 0.000 0.485 104 E N 1.240 121.444 120.200 0.007 0.000 2.217 104 E HA -0.301 4.050 4.350 0.002 0.000 0.219 104 E C 1.483 178.088 176.600 0.010 0.000 1.070 104 E CA 2.212 58.616 56.400 0.006 0.000 0.889 104 E CB 0.178 29.881 29.700 0.005 0.000 0.768 104 E HN 0.592 nan 8.360 nan 0.000 0.465 105 D N -0.744 119.664 120.400 0.012 0.000 2.084 105 D HA -0.105 4.536 4.640 0.002 0.000 0.196 105 D C 1.819 178.130 176.300 0.018 0.000 0.985 105 D CA 1.354 55.363 54.000 0.014 0.000 0.826 105 D CB -0.553 40.256 40.800 0.014 0.000 0.978 105 D HN 0.274 nan 8.370 nan 0.000 0.456 106 A N 0.754 123.585 122.820 0.019 0.000 1.896 106 A HA -0.246 4.075 4.320 0.002 0.000 0.220 106 A C 2.532 180.132 177.584 0.027 0.000 1.206 106 A CA 2.371 54.422 52.037 0.024 0.000 0.647 106 A CB -1.073 17.940 19.000 0.023 0.000 0.828 106 A HN 0.169 nan 8.150 nan 0.000 0.455 107 V N -0.442 119.485 119.914 0.022 0.000 2.332 107 V HA -0.246 3.875 4.120 0.002 0.000 0.248 107 V C 2.946 179.053 176.094 0.021 0.000 1.055 107 V CA 2.138 64.451 62.300 0.021 0.000 1.038 107 V CB -1.382 30.447 31.823 0.011 0.000 0.651 107 V HN 0.660 nan 8.190 nan 0.000 0.450 108 A N -1.125 121.705 122.820 0.017 0.000 2.016 108 A HA -0.124 4.197 4.320 0.002 0.000 0.217 108 A C 2.485 180.081 177.584 0.021 0.000 1.162 108 A CA 1.683 53.729 52.037 0.016 0.000 0.662 108 A CB -0.510 18.497 19.000 0.012 0.000 0.812 108 A HN 0.430 nan 8.150 nan 0.000 0.450 109 S N -0.608 115.107 115.700 0.026 0.000 2.348 109 S HA -0.129 4.342 4.470 0.002 0.000 0.221 109 S C 1.954 176.577 174.600 0.039 0.000 1.033 109 S CA 1.441 59.659 58.200 0.030 0.000 1.010 109 S CB -0.413 62.805 63.200 0.031 0.000 0.891 109 S HN 0.310 nan 8.310 nan 0.000 0.442 110 V N 2.014 121.958 119.914 0.049 0.000 2.250 110 V HA -0.235 3.886 4.120 0.002 0.000 0.250 110 V C 2.252 178.376 176.094 0.049 0.000 1.060 110 V CA 2.093 64.433 62.300 0.067 0.000 1.030 110 V CB -0.604 31.276 31.823 0.094 0.000 0.643 110 V HN 0.453 nan 8.190 nan 0.000 0.445 111 L N -0.211 121.032 121.223 0.033 0.000 2.083 111 L HA -0.198 4.143 4.340 0.002 0.000 0.209 111 L C 2.344 179.226 176.870 0.020 0.000 1.083 111 L CA 1.981 56.833 54.840 0.020 0.000 0.752 111 L CB -0.629 41.437 42.059 0.011 0.000 0.899 111 L HN 0.398 nan 8.230 nan 0.000 0.433 112 D N -0.605 119.809 120.400 0.023 0.000 2.178 112 D HA -0.119 4.522 4.640 0.002 0.000 0.202 112 D C 2.007 178.323 176.300 0.028 0.000 0.974 112 D CA 0.948 54.962 54.000 0.022 0.000 0.841 112 D CB 0.310 41.123 40.800 0.021 0.000 0.953 112 D HN 0.074 nan 8.370 nan 0.000 0.478 113 V N 0.400 120.335 119.914 0.035 0.000 2.575 113 V HA -0.024 4.097 4.120 0.002 0.000 0.242 113 V C 2.034 178.152 176.094 0.040 0.000 1.045 113 V CA 0.920 63.243 62.300 0.039 0.000 1.065 113 V CB -0.404 31.446 31.823 0.046 0.000 0.717 113 V HN 0.133 nan 8.190 nan 0.000 0.467 114 N N 0.667 119.393 118.700 0.043 0.000 2.062 114 N HA -0.094 4.647 4.740 0.002 0.000 0.191 114 N C 1.685 177.206 175.510 0.017 0.000 1.042 114 N CA 1.697 54.768 53.050 0.035 0.000 0.845 114 N CB -0.481 38.027 38.487 0.036 0.000 1.024 114 N HN 0.331 nan 8.380 nan 0.000 0.424 115 V N 0.429 120.350 119.914 0.012 0.000 2.326 115 V HA -0.030 4.091 4.120 0.002 0.000 0.238 115 V C 2.441 178.543 176.094 0.012 0.000 1.038 115 V CA 0.755 63.059 62.300 0.007 0.000 1.032 115 V CB -0.764 31.061 31.823 0.003 0.000 0.675 115 V HN -0.006 nan 8.190 nan 0.000 0.467 116 V N 1.662 121.584 119.914 0.014 0.000 2.324 116 V HA -0.239 3.882 4.120 0.002 0.000 0.250 116 V C 2.706 178.813 176.094 0.020 0.000 1.060 116 V CA 2.358 64.667 62.300 0.015 0.000 1.042 116 V CB -1.762 30.069 31.823 0.013 0.000 0.650 116 V HN 0.626 nan 8.190 nan 0.000 0.450 117 G N 0.013 108.828 108.800 0.025 0.000 2.442 117 G HA2 -0.260 3.701 3.960 0.002 0.000 0.219 117 G HA3 -0.260 3.701 3.960 0.002 0.000 0.219 117 G C 1.635 176.556 174.900 0.035 0.000 1.141 117 G CA 1.687 46.806 45.100 0.032 0.000 0.763 117 G HN 0.532 nan 8.290 nan 0.000 0.554 118 T N 0.511 115.082 114.554 0.029 0.000 2.942 118 T HA 0.022 4.373 4.350 0.002 0.000 0.265 118 T C 2.478 177.196 174.700 0.030 0.000 1.062 118 T CA 0.772 62.889 62.100 0.029 0.000 1.139 118 T CB -0.020 68.859 68.868 0.019 0.000 0.883 118 T HN 0.070 nan 8.240 nan 0.000 0.468 119 V N 1.788 121.716 119.914 0.023 0.000 2.237 119 V HA -0.193 3.928 4.120 0.002 0.000 0.245 119 V C 2.749 178.859 176.094 0.027 0.000 1.046 119 V CA 1.623 63.934 62.300 0.018 0.000 1.007 119 V CB -0.554 31.275 31.823 0.010 0.000 0.638 119 V HN 0.368 nan 8.190 nan 0.000 0.445 120 R N -0.767 119.751 120.500 0.030 0.000 2.112 120 R HA -0.223 4.118 4.340 0.002 0.000 0.242 120 R C 2.359 178.698 176.300 0.065 0.000 1.137 120 R CA 1.930 58.051 56.100 0.036 0.000 0.944 120 R CB -0.433 29.889 30.300 0.038 0.000 0.857 120 R HN 0.384 nan 8.270 nan 0.000 0.435 121 M N 0.352 120.012 119.600 0.099 0.000 2.117 121 M HA -0.160 4.321 4.480 0.002 0.000 0.262 121 M C 2.383 178.829 176.300 0.243 0.000 1.065 121 M CA 1.566 56.981 55.300 0.193 0.000 1.114 121 M CB -0.709 31.966 32.600 0.124 0.000 1.361 121 M HN 0.171 nan 8.290 nan 0.000 0.408 122 L N -0.453 120.846 121.223 0.127 0.000 2.093 122 L HA -0.214 4.127 4.340 0.002 0.000 0.208 122 L C 2.387 179.295 176.870 0.062 0.000 1.085 122 L CA 1.132 56.031 54.840 0.097 0.000 0.755 122 L CB -0.521 41.565 42.059 0.044 0.000 0.904 122 L HN 0.342 nan 8.230 nan 0.000 0.435 123 Q N -0.428 119.389 119.800 0.028 0.000 2.311 123 Q HA -0.027 4.314 4.340 0.002 0.000 0.203 123 Q C 2.377 178.342 176.000 -0.058 0.000 0.954 123 Q CA 1.075 56.868 55.803 -0.018 0.000 0.885 123 Q CB -0.180 28.543 28.738 -0.025 0.000 0.963 123 Q HN 0.510 nan 8.270 nan 0.000 0.471 124 A N 0.154 122.939 122.820 -0.058 0.000 1.873 124 A HA -0.097 4.224 4.320 0.002 0.000 0.215 124 A C 1.379 178.670 177.584 -0.489 0.000 1.186 124 A CA 1.152 53.026 52.037 -0.272 0.000 0.616 124 A CB -0.338 18.502 19.000 -0.266 0.000 0.823 124 A HN 0.368 nan 8.150 nan 0.000 0.442 125 F N -1.269 118.658 119.950 -0.037 0.000 2.720 125 F HA 0.308 4.836 4.527 0.001 0.000 0.301 125 F C 1.704 177.474 175.800 -0.050 0.000 1.103 125 F CA -0.102 57.874 58.000 -0.040 0.000 1.291 125 F CB 0.024 39.005 39.000 -0.032 0.000 1.086 125 F HN 0.038 nan 8.300 nan 0.000 0.592 126 L N 0.414 121.680 121.223 0.073 0.000 2.072 126 L HA -0.063 4.278 4.340 0.002 0.000 0.205 126 L C -0.452 176.379 176.870 -0.065 0.000 1.079 126 L CA 1.050 55.884 54.840 -0.009 0.000 0.752 126 L CB -1.571 40.455 42.059 -0.055 0.000 0.906 126 L HN 0.013 nan 8.230 nan 0.000 0.436 127 P HA -0.256 nan 4.420 nan 0.000 0.213 127 P C 1.189 178.460 177.300 -0.049 0.000 1.176 127 P CA 1.781 64.833 63.100 -0.080 0.000 0.919 127 P CB -0.098 31.555 31.700 -0.078 0.000 0.791 128 D N -0.610 119.769 120.400 -0.036 0.000 2.133 128 D HA -0.192 4.449 4.640 0.002 0.000 0.195 128 D C 1.728 178.035 176.300 0.011 0.000 0.997 128 D CA 1.642 55.636 54.000 -0.010 0.000 0.840 128 D CB -0.426 40.366 40.800 -0.013 0.000 0.947 128 D HN 0.128 nan 8.370 nan 0.000 0.452 129 M N 0.121 119.732 119.600 0.018 0.000 2.086 129 M HA -0.139 4.342 4.480 0.002 0.000 0.261 129 M C 2.453 178.760 176.300 0.011 0.000 1.067 129 M CA 1.316 56.627 55.300 0.018 0.000 1.116 129 M CB -0.337 32.272 32.600 0.014 0.000 1.348 129 M HN -0.162 nan 8.290 nan 0.000 0.407 130 K N 0.281 120.658 120.400 -0.039 0.000 2.034 130 K HA -0.196 4.125 4.320 0.002 0.000 0.214 130 K C 2.078 178.750 176.600 0.121 0.000 1.051 130 K CA 1.752 58.040 56.287 0.001 0.000 0.931 130 K CB -0.201 32.165 32.500 -0.223 0.000 0.715 130 K HN 0.024 nan 8.250 nan 0.000 0.446 131 R N 0.852 121.388 120.500 0.061 0.000 2.168 131 R HA -0.167 4.174 4.340 0.002 0.000 0.242 131 R C 2.047 178.384 176.300 0.062 0.000 1.123 131 R CA 2.033 58.170 56.100 0.062 0.000 0.928 131 R CB -0.460 29.858 30.300 0.030 0.000 0.873 131 R HN 0.267 nan 8.270 nan 0.000 0.434 132 R N -1.246 119.282 120.500 0.046 0.000 2.237 132 R HA 0.087 4.428 4.340 0.002 0.000 0.219 132 R C 1.148 177.476 176.300 0.046 0.000 1.080 132 R CA 0.863 56.987 56.100 0.040 0.000 0.995 132 R CB -0.082 30.238 30.300 0.033 0.000 0.875 132 R HN 0.518 nan 8.270 nan 0.000 0.462 133 G N 1.468 110.309 108.800 0.067 0.000 2.147 133 G HA2 -0.295 3.666 3.960 0.002 0.000 0.244 133 G HA3 -0.295 3.666 3.960 0.002 0.000 0.244 133 G C -0.081 174.831 174.900 0.020 0.000 1.005 133 G CA 0.419 45.556 45.100 0.062 0.000 0.713 133 G HN 0.539 nan 8.290 nan 0.000 0.515 134 S N -1.735 113.971 115.700 0.011 0.000 2.535 134 S HA 0.978 5.449 4.470 0.002 0.000 0.272 134 S C -0.270 174.328 174.600 -0.003 0.000 1.149 134 S CA 0.225 58.418 58.200 -0.011 0.000 0.888 134 S CB 2.319 65.528 63.200 0.015 0.000 1.110 134 S HN 2.334 nan 8.310 nan 0.000 0.463 135 G N 1.051 109.840 108.800 -0.018 0.000 2.358 135 G HA2 0.480 4.441 3.960 0.002 0.000 0.303 135 G HA3 0.480 4.441 3.960 0.002 0.000 0.303 135 G C -2.061 172.859 174.900 0.033 0.000 1.537 135 G CA -1.082 44.028 45.100 0.016 0.000 0.928 135 G HN 0.751 nan 8.290 nan 0.000 0.656 136 R N -0.178 120.369 120.500 0.077 0.000 2.502 136 R HA 0.624 4.965 4.340 0.002 0.000 0.300 136 R C -0.822 175.516 176.300 0.062 0.000 0.984 136 R CA -0.614 55.555 56.100 0.115 0.000 0.882 136 R CB 2.403 32.775 30.300 0.120 0.000 1.180 136 R HN 0.421 nan 8.270 nan 0.000 0.444 137 V N 5.452 125.402 119.914 0.059 0.000 2.384 137 V HA 0.421 4.542 4.120 0.002 0.000 0.287 137 V C -0.281 175.830 176.094 0.028 0.000 1.020 137 V CA -0.689 61.626 62.300 0.025 0.000 0.850 137 V CB 1.635 33.469 31.823 0.019 0.000 0.987 137 V HN 0.589 nan 8.190 nan 0.000 0.436 138 L N 5.574 126.813 121.223 0.027 0.000 2.322 138 L HA 0.703 5.044 4.340 0.002 0.000 0.281 138 L C -0.834 176.066 176.870 0.051 0.000 1.014 138 L CA -0.658 54.196 54.840 0.022 0.000 0.815 138 L CB 2.060 44.156 42.059 0.061 0.000 1.247 138 L HN 0.366 nan 8.230 nan 0.000 0.421 139 V N 1.474 121.387 119.914 -0.002 0.000 2.588 139 V HA 0.254 4.375 4.120 0.002 0.000 0.304 139 V C 0.113 176.208 176.094 0.002 0.000 1.042 139 V CA -0.607 61.708 62.300 0.025 0.000 0.877 139 V CB 2.196 34.017 31.823 -0.005 0.000 0.996 139 V HN 0.699 nan 8.190 nan 0.000 0.425 140 T N 4.548 119.161 114.554 0.099 0.000 2.848 140 T HA 0.358 4.709 4.350 0.002 0.000 0.283 140 T C 0.631 175.352 174.700 0.035 0.000 0.919 140 T CA 0.273 62.452 62.100 0.132 0.000 1.071 140 T CB 0.161 69.169 68.868 0.234 0.000 0.912 140 T HN 0.922 nan 8.240 nan 0.000 0.570 141 G N 1.784 110.558 108.800 -0.043 0.000 2.522 141 G HA2 0.611 4.572 3.960 0.002 0.000 0.304 141 G HA3 0.611 4.572 3.960 0.002 0.000 0.304 141 G C -0.396 174.480 174.900 -0.039 0.000 1.210 141 G CA -0.596 44.461 45.100 -0.072 0.000 0.960 141 G HN 0.680 nan 8.290 nan 0.000 0.497 142 S N -1.514 114.152 115.700 -0.056 0.000 2.627 142 S HA 0.329 4.800 4.470 0.002 0.000 0.283 142 S C 0.802 175.366 174.600 -0.060 0.000 1.127 142 S CA -0.320 57.877 58.200 -0.005 0.000 0.863 142 S CB 1.720 64.985 63.200 0.108 0.000 1.121 142 S HN 0.645 nan 8.310 nan 0.000 0.479 143 V N 2.761 122.631 119.914 -0.073 0.000 2.515 143 V HA 0.088 4.209 4.120 0.002 0.000 0.250 143 V C 2.352 178.379 176.094 -0.112 0.000 1.058 143 V CA 2.573 64.794 62.300 -0.132 0.000 1.064 143 V CB -1.003 30.608 31.823 -0.352 0.000 0.675 143 V HN 1.048 nan 8.190 nan 0.000 0.461 144 G N -0.717 108.064 108.800 -0.031 0.000 2.535 144 G HA2 -0.098 3.863 3.960 0.002 0.000 0.218 144 G HA3 -0.098 3.863 3.960 0.002 0.000 0.218 144 G C 1.391 176.283 174.900 -0.014 0.000 1.122 144 G CA 0.715 45.855 45.100 0.066 0.000 0.769 144 G HN 0.623 nan 8.290 nan 0.000 0.549 145 G N 0.090 108.782 108.800 -0.180 0.000 2.683 145 G HA2 0.102 4.063 3.960 0.002 0.000 0.213 145 G HA3 0.102 4.063 3.960 0.002 0.000 0.213 145 G C 1.554 175.950 174.900 -0.839 0.000 1.142 145 G CA 0.036 44.927 45.100 -0.349 0.000 0.793 145 G HN 0.417 nan 8.290 nan 0.000 0.534 146 L N -0.306 120.586 121.223 -0.551 0.000 2.298 146 L HA 0.420 4.761 4.340 0.002 0.000 0.209 146 L C 1.103 177.648 176.870 -0.541 0.000 1.084 146 L CA 0.393 54.897 54.840 -0.560 0.000 0.816 146 L CB -0.026 41.908 42.059 -0.209 0.000 0.967 146 L HN 0.322 nan 8.230 nan 0.000 0.460 147 M N -1.737 117.733 119.600 -0.218 0.000 2.520 147 M HA 0.541 5.022 4.480 0.002 0.000 0.283 147 M C -0.294 176.182 176.300 0.294 0.000 1.237 147 M CA -0.642 54.676 55.300 0.030 0.000 0.885 147 M CB 1.556 34.028 32.600 -0.213 0.000 1.727 147 M HN -0.102 nan 8.290 nan 0.000 0.468 148 G N 2.373 111.324 108.800 0.251 0.000 2.491 148 G HA2 0.490 4.451 3.960 0.002 0.000 0.238 148 G HA3 0.490 4.451 3.960 0.002 0.000 0.238 148 G C -0.958 174.101 174.900 0.266 0.000 1.277 148 G CA -0.495 44.732 45.100 0.212 0.000 0.851 148 G HN 0.689 nan 8.290 nan 0.000 0.573 149 L N 3.305 124.632 121.223 0.173 0.000 2.470 149 L HA 0.316 4.657 4.340 0.002 0.000 0.268 149 L C -2.204 174.670 176.870 0.008 0.000 0.964 149 L CA -1.913 53.008 54.840 0.135 0.000 0.839 149 L CB 3.101 45.252 42.059 0.154 0.000 1.276 149 L HN 0.398 nan 8.230 nan 0.000 0.403 150 P HA 0.141 nan 4.420 nan 0.000 0.268 150 P C -0.223 176.869 177.300 -0.346 0.000 1.204 150 P CA 0.176 63.124 63.100 -0.254 0.000 0.768 150 P CB 0.319 31.942 31.700 -0.129 0.000 0.842 151 F N 0.730 120.581 119.950 -0.165 0.000 2.926 151 F HA -0.214 4.314 4.527 0.002 0.000 0.288 151 F C 0.506 176.219 175.800 -0.144 0.000 0.756 151 F CA 0.851 58.738 58.000 -0.188 0.000 1.292 151 F CB -2.933 35.987 39.000 -0.133 0.000 1.482 151 F HN 0.426 nan 8.300 nan 0.000 0.400 152 N N -0.737 117.964 118.700 0.001 0.000 2.217 152 N HA 0.049 4.790 4.740 0.002 0.000 0.239 152 N C 0.846 176.412 175.510 0.093 0.000 1.330 152 N CA 0.146 53.248 53.050 0.086 0.000 0.838 152 N CB 0.374 38.950 38.487 0.148 0.000 1.287 152 N HN 0.239 nan 8.380 nan 0.000 0.498 153 D N 0.931 121.337 120.400 0.011 0.000 2.103 153 D HA -0.169 4.473 4.640 0.002 0.000 0.190 153 D C 1.908 178.205 176.300 -0.005 0.000 0.997 153 D CA 1.366 55.351 54.000 -0.025 0.000 0.833 153 D CB -0.253 40.509 40.800 -0.063 0.000 0.961 153 D HN 0.022 nan 8.370 nan 0.000 0.447 154 V N 0.884 120.811 119.914 0.022 0.000 2.287 154 V HA -0.295 3.826 4.120 0.002 0.000 0.248 154 V C 2.378 178.515 176.094 0.072 0.000 1.053 154 V CA 1.700 64.019 62.300 0.032 0.000 1.027 154 V CB -0.943 30.905 31.823 0.042 0.000 0.646 154 V HN 0.130 nan 8.190 nan 0.000 0.447 155 Y N 0.473 120.783 120.300 0.017 0.000 2.070 155 Y HA -0.322 4.229 4.550 0.001 0.000 0.280 155 Y C 2.662 178.597 175.900 0.059 0.000 1.148 155 Y CA 1.762 59.885 58.100 0.039 0.000 1.125 155 Y CB -1.015 37.473 38.460 0.048 0.000 0.975 155 Y HN 0.215 nan 8.280 nan 0.000 0.492 156 C N 0.508 119.807 119.300 -0.002 0.000 2.403 156 C HA -0.199 4.262 4.460 0.002 0.000 0.277 156 C C 3.064 178.042 174.990 -0.020 0.000 1.248 156 C CA 1.207 60.215 59.018 -0.016 0.000 1.762 156 C CB -1.888 25.905 27.740 0.088 0.000 2.014 156 C HN 0.767 nan 8.230 nan 0.000 0.486 157 A N 1.012 123.788 122.820 -0.073 0.000 1.858 157 A HA -0.200 4.121 4.320 0.002 0.000 0.216 157 A C 2.321 179.883 177.584 -0.037 0.000 1.190 157 A CA 2.706 54.693 52.037 -0.083 0.000 0.617 157 A CB -1.187 17.770 19.000 -0.071 0.000 0.827 157 A HN 0.727 nan 8.150 nan 0.000 0.443 158 S N 0.288 115.946 115.700 -0.070 0.000 2.365 158 S HA -0.251 4.220 4.470 0.002 0.000 0.225 158 S C 1.845 176.381 174.600 -0.105 0.000 1.039 158 S CA 1.704 59.858 58.200 -0.077 0.000 1.033 158 S CB -0.463 62.692 63.200 -0.075 0.000 0.887 158 S HN 0.565 nan 8.310 nan 0.000 0.447 159 K N 0.065 120.339 120.400 -0.209 0.000 2.155 159 K HA 0.089 4.410 4.320 0.002 0.000 0.203 159 K C 1.749 178.321 176.600 -0.047 0.000 1.052 159 K CA 0.800 56.973 56.287 -0.190 0.000 0.948 159 K CB -0.495 31.764 32.500 -0.402 0.000 0.728 159 K HN 0.466 nan 8.250 nan 0.000 0.448 160 F N 1.602 121.460 119.950 -0.153 0.000 2.325 160 F HA -0.018 4.510 4.527 0.001 0.000 0.299 160 F C 2.468 178.218 175.800 -0.084 0.000 1.090 160 F CA 0.711 58.646 58.000 -0.107 0.000 1.392 160 F CB -0.467 38.476 39.000 -0.095 0.000 1.053 160 F HN -0.005 nan 8.300 nan 0.000 0.521 161 A N -0.153 122.734 122.820 0.112 0.000 1.902 161 A HA -0.181 4.140 4.320 0.002 0.000 0.217 161 A C 2.216 179.807 177.584 0.011 0.000 1.181 161 A CA 1.413 53.475 52.037 0.042 0.000 0.623 161 A CB -1.074 17.933 19.000 0.011 0.000 0.818 161 A HN 0.396 nan 8.150 nan 0.000 0.443 162 L N -0.814 120.401 121.223 -0.014 0.000 2.201 162 L HA -0.147 4.194 4.340 0.002 0.000 0.212 162 L C 2.536 179.380 176.870 -0.043 0.000 1.105 162 L CA 1.099 55.920 54.840 -0.032 0.000 0.775 162 L CB -0.191 41.839 42.059 -0.048 0.000 0.913 162 L HN 0.336 nan 8.230 nan 0.000 0.440 163 E N -0.250 119.915 120.200 -0.058 0.000 2.015 163 E HA -0.156 4.195 4.350 0.002 0.000 0.191 163 E C 2.060 178.635 176.600 -0.042 0.000 0.991 163 E CA 1.271 57.624 56.400 -0.078 0.000 0.802 163 E CB -0.782 28.841 29.700 -0.128 0.000 0.759 163 E HN 0.513 nan 8.360 nan 0.000 0.447 164 G N 1.990 110.781 108.800 -0.015 0.000 2.529 164 G HA2 -0.287 3.674 3.960 0.002 0.000 0.219 164 G HA3 -0.287 3.674 3.960 0.002 0.000 0.219 164 G C 1.582 176.479 174.900 -0.005 0.000 1.177 164 G CA 1.287 46.387 45.100 0.000 0.000 0.773 164 G HN 0.272 nan 8.290 nan 0.000 0.573 165 L N 0.680 121.900 121.223 -0.006 0.000 2.046 165 L HA -0.034 4.307 4.340 0.002 0.000 0.208 165 L C 2.805 179.669 176.870 -0.010 0.000 1.077 165 L CA 1.604 56.440 54.840 -0.006 0.000 0.747 165 L CB -1.125 40.931 42.059 -0.006 0.000 0.896 165 L HN 0.304 nan 8.230 nan 0.000 0.432 166 C N -0.296 118.993 119.300 -0.019 0.000 2.453 166 C HA -0.137 4.324 4.460 0.002 0.000 0.277 166 C C 2.687 177.667 174.990 -0.016 0.000 1.262 166 C CA 0.982 59.987 59.018 -0.021 0.000 1.718 166 C CB -0.745 26.974 27.740 -0.036 0.000 2.031 166 C HN 0.687 nan 8.230 nan 0.000 0.480 167 E N 1.206 121.394 120.200 -0.021 0.000 2.038 167 E HA -0.194 4.157 4.350 0.002 0.000 0.195 167 E C 2.148 178.747 176.600 -0.002 0.000 1.000 167 E CA 1.988 58.379 56.400 -0.015 0.000 0.803 167 E CB -0.063 29.626 29.700 -0.019 0.000 0.750 167 E HN 0.587 nan 8.360 nan 0.000 0.448 168 S N 0.662 116.361 115.700 -0.001 0.000 2.365 168 S HA -0.204 4.267 4.470 0.002 0.000 0.225 168 S C 2.004 176.609 174.600 0.008 0.000 1.039 168 S CA 1.435 59.638 58.200 0.005 0.000 1.033 168 S CB -0.465 62.737 63.200 0.003 0.000 0.887 168 S HN 0.255 nan 8.310 nan 0.000 0.447 169 L N 1.513 122.737 121.223 0.002 0.000 2.012 169 L HA -0.203 4.138 4.340 0.002 0.000 0.210 169 L C 2.902 179.783 176.870 0.018 0.000 1.073 169 L CA 1.238 56.079 54.840 0.002 0.000 0.748 169 L CB -1.028 41.026 42.059 -0.009 0.000 0.891 169 L HN 0.345 nan 8.230 nan 0.000 0.431 170 A N 0.071 122.904 122.820 0.022 0.000 1.896 170 A HA -0.262 4.059 4.320 0.002 0.000 0.220 170 A C 2.376 179.992 177.584 0.054 0.000 1.206 170 A CA 2.579 54.640 52.037 0.039 0.000 0.647 170 A CB -1.225 17.790 19.000 0.025 0.000 0.828 170 A HN 0.214 nan 8.150 nan 0.000 0.455 171 V N -0.485 119.454 119.914 0.042 0.000 2.324 171 V HA -0.265 3.856 4.120 0.002 0.000 0.250 171 V C 2.532 178.670 176.094 0.073 0.000 1.060 171 V CA 2.278 64.607 62.300 0.048 0.000 1.042 171 V CB -0.733 31.110 31.823 0.034 0.000 0.650 171 V HN 0.687 nan 8.190 nan 0.000 0.450 172 L N -0.966 120.306 121.223 0.082 0.000 2.127 172 L HA 0.049 4.390 4.340 0.002 0.000 0.203 172 L C 2.087 179.102 176.870 0.242 0.000 1.080 172 L CA 1.605 56.528 54.840 0.138 0.000 0.768 172 L CB -0.461 41.656 42.059 0.096 0.000 0.924 172 L HN 0.150 nan 8.230 nan 0.000 0.444 173 L N -0.718 120.596 121.223 0.152 0.000 2.191 173 L HA -0.178 4.163 4.340 0.002 0.000 0.212 173 L C 2.491 179.509 176.870 0.248 0.000 1.103 173 L CA 0.552 55.501 54.840 0.182 0.000 0.769 173 L CB -0.622 41.464 42.059 0.044 0.000 0.908 173 L HN 0.383 nan 8.230 nan 0.000 0.438 174 L N 1.505 122.831 121.223 0.172 0.000 2.056 174 L HA -0.244 4.097 4.340 0.002 0.000 0.237 174 L C -0.213 176.728 176.870 0.119 0.000 1.106 174 L CA 2.644 57.566 54.840 0.136 0.000 0.829 174 L CB -1.938 40.179 42.059 0.096 0.000 0.924 174 L HN 0.186 nan 8.230 nan 0.000 0.447 175 P HA -0.162 nan 4.420 nan 0.000 0.225 175 P C 1.318 178.566 177.300 -0.087 0.000 1.148 175 P CA 1.374 64.442 63.100 -0.053 0.000 0.779 175 P CB -0.254 31.319 31.700 -0.213 0.000 0.780 176 F N -0.381 119.553 119.950 -0.027 0.000 2.773 176 F HA 0.332 4.860 4.527 0.002 0.000 0.304 176 F C 2.045 177.796 175.800 -0.081 0.000 1.129 176 F CA 0.786 58.761 58.000 -0.042 0.000 1.378 176 F CB -0.587 38.392 39.000 -0.035 0.000 1.095 176 F HN 0.073 nan 8.300 nan 0.000 0.565 177 G N -0.294 108.519 108.800 0.022 0.000 2.299 177 G HA2 -0.297 3.664 3.960 0.002 0.000 0.237 177 G HA3 -0.297 3.664 3.960 0.002 0.000 0.237 177 G C 0.337 174.982 174.900 -0.425 0.000 1.027 177 G CA 0.075 45.086 45.100 -0.148 0.000 0.619 177 G HN 0.139 nan 8.290 nan 0.000 0.513 178 V N 1.094 120.883 119.914 -0.208 0.000 2.843 178 V HA 0.477 4.598 4.120 0.002 0.000 0.305 178 V C 0.458 176.405 176.094 -0.245 0.000 1.065 178 V CA 0.165 62.339 62.300 -0.211 0.000 1.116 178 V CB 1.047 32.827 31.823 -0.072 0.000 0.968 178 V HN 0.456 nan 8.190 nan 0.000 0.487 179 H N 3.117 122.216 119.070 0.049 0.000 2.609 179 H HA 0.637 5.195 4.556 0.002 0.000 0.344 179 H C -0.699 174.648 175.328 0.031 0.000 1.040 179 H CA -0.622 55.453 56.048 0.045 0.000 1.216 179 H CB 1.938 31.730 29.762 0.051 0.000 1.529 179 H HN 0.558 nan 8.280 nan 0.000 0.519 180 L N 2.727 124.041 121.223 0.151 0.000 2.341 180 L HA 0.588 4.929 4.340 0.002 0.000 0.278 180 L C -0.944 175.957 176.870 0.052 0.000 1.005 180 L CA -0.245 54.639 54.840 0.074 0.000 0.818 180 L CB 1.121 43.206 42.059 0.043 0.000 1.259 180 L HN 0.578 nan 8.230 nan 0.000 0.418 181 S N 5.400 121.117 115.700 0.028 0.000 2.614 181 S HA 0.556 5.027 4.470 0.002 0.000 0.275 181 S C -1.001 173.565 174.600 -0.057 0.000 1.161 181 S CA -0.594 57.617 58.200 0.018 0.000 0.969 181 S CB 1.553 64.822 63.200 0.114 0.000 1.059 181 S HN 0.435 nan 8.310 nan 0.000 0.482 182 L N 3.252 124.417 121.223 -0.096 0.000 2.275 182 L HA 0.504 4.845 4.340 0.002 0.000 0.288 182 L C -0.285 176.441 176.870 -0.240 0.000 1.046 182 L CA -0.607 54.134 54.840 -0.164 0.000 0.805 182 L CB 0.370 42.329 42.059 -0.166 0.000 1.193 182 L HN 0.530 nan 8.230 nan 0.000 0.426 183 I N 3.257 123.612 120.570 -0.359 0.000 2.281 183 I HA 0.173 4.344 4.170 0.002 0.000 0.293 183 I C 0.350 176.283 176.117 -0.305 0.000 1.085 183 I CA -0.449 60.587 61.300 -0.441 0.000 1.257 183 I CB 0.049 37.469 38.000 -0.966 0.000 1.430 183 I HN 0.586 nan 8.210 nan 0.000 0.489 184 E N 4.637 124.633 120.200 -0.339 0.000 2.376 184 E HA 0.149 4.500 4.350 0.002 0.000 0.266 184 E C -0.436 176.121 176.600 -0.073 0.000 1.009 184 E CA 0.042 56.290 56.400 -0.253 0.000 0.902 184 E CB 1.378 30.802 29.700 -0.459 0.000 0.972 184 E HN 0.488 nan 8.360 nan 0.000 0.439 185 C N 2.187 121.482 119.300 -0.007 0.000 2.595 185 C HA 0.805 5.266 4.460 0.002 0.000 0.338 185 C C 1.069 176.094 174.990 0.057 0.000 1.219 185 C CA -0.375 58.676 59.018 0.055 0.000 1.811 185 C CB 1.633 29.414 27.740 0.068 0.000 2.313 185 C HN 0.857 nan 8.230 nan 0.000 0.499 186 G N 0.870 109.724 108.800 0.089 0.000 2.971 186 G HA2 0.693 4.654 3.960 0.002 0.000 0.235 186 G HA3 0.693 4.654 3.960 0.002 0.000 0.235 186 G C -2.823 172.071 174.900 -0.011 0.000 1.351 186 G CA -0.620 44.515 45.100 0.058 0.000 1.039 186 G HN 0.561 nan 8.290 nan 0.000 0.563 187 P HA 0.264 nan 4.420 nan 0.000 0.266 187 P C -0.845 176.192 177.300 -0.439 0.000 1.193 187 P CA 0.006 62.887 63.100 -0.365 0.000 0.770 187 P CB 1.167 32.331 31.700 -0.893 0.000 0.836 188 V N 2.976 122.645 119.914 -0.409 0.000 2.612 188 V HA 0.106 4.227 4.120 0.002 0.000 0.301 188 V C -0.242 175.756 176.094 -0.159 0.000 1.059 188 V CA -0.633 61.516 62.300 -0.251 0.000 0.886 188 V CB 1.163 32.955 31.823 -0.052 0.000 1.007 188 V HN 0.552 nan 8.190 nan 0.000 0.426 189 H N 4.207 123.247 119.070 -0.051 0.000 3.342 189 H HA 0.324 4.881 4.556 0.002 0.000 0.237 189 H C 0.735 176.099 175.328 0.060 0.000 1.044 189 H CA 1.547 57.632 56.048 0.063 0.000 1.436 189 H CB -0.120 29.651 29.762 0.016 0.000 1.569 189 H HN 0.937 nan 8.280 nan 0.000 0.507 203 V N 3.303 123.299 119.914 0.137 0.000 2.219 203 V HA -0.295 3.826 4.120 0.002 0.000 0.248 203 V C 2.613 178.891 176.094 0.308 0.000 1.053 203 V CA 2.269 64.664 62.300 0.157 0.000 1.009 203 V CB -0.706 31.178 31.823 0.103 0.000 0.636 203 V HN 0.446 nan 8.190 nan 0.000 0.445 204 L N -0.007 121.511 121.223 0.492 0.000 2.010 204 L HA -0.309 4.032 4.340 0.002 0.000 0.219 204 L C 2.473 179.387 176.870 0.073 0.000 1.077 204 L CA 2.627 57.618 54.840 0.251 0.000 0.773 204 L CB -0.831 41.257 42.059 0.047 0.000 0.892 204 L HN 0.534 nan 8.230 nan 0.000 0.436 205 D N -0.741 119.703 120.400 0.072 0.000 2.097 205 D HA -0.181 4.460 4.640 0.002 0.000 0.197 205 D C 2.157 178.483 176.300 0.044 0.000 0.984 205 D CA 1.046 55.066 54.000 0.033 0.000 0.826 205 D CB -0.137 40.682 40.800 0.032 0.000 0.973 205 D HN 0.197 nan 8.370 nan 0.000 0.460 206 R N 0.042 120.580 120.500 0.064 0.000 2.237 206 R HA 0.019 4.360 4.340 0.002 0.000 0.219 206 R C 1.137 177.469 176.300 0.055 0.000 1.080 206 R CA 0.585 56.715 56.100 0.049 0.000 0.995 206 R CB -0.189 30.134 30.300 0.038 0.000 0.875 206 R HN 0.171 nan 8.270 nan 0.000 0.462 207 T N -1.195 113.415 114.554 0.093 0.000 2.831 207 T HA 0.290 4.641 4.350 0.002 0.000 0.287 207 T C -1.600 173.158 174.700 0.098 0.000 1.070 207 T CA -1.109 61.049 62.100 0.097 0.000 1.010 207 T CB 1.323 70.257 68.868 0.110 0.000 1.264 207 T HN 0.108 nan 8.240 nan 0.000 0.532 208 D N 1.215 121.670 120.400 0.090 0.000 2.269 208 D HA 0.349 4.990 4.640 0.002 0.000 0.244 208 D C 1.699 178.030 176.300 0.053 0.000 0.992 208 D CA -0.728 53.302 54.000 0.050 0.000 0.894 208 D CB 1.552 42.385 40.800 0.054 0.000 1.248 208 D HN 0.605 nan 8.370 nan 0.000 0.468 209 I N 0.320 120.846 120.570 -0.074 0.000 3.107 209 I HA -0.480 3.691 4.170 0.002 0.000 0.193 209 I C 2.479 178.456 176.117 -0.232 0.000 0.855 209 I CA 1.765 62.908 61.300 -0.261 0.000 1.147 209 I CB -0.645 37.153 38.000 -0.337 0.000 0.875 209 I HN 0.531 nan 8.210 nan 0.000 0.338 210 H N 0.239 119.293 119.070 -0.026 0.000 2.321 210 H HA -0.171 4.385 4.556 0.002 0.000 0.295 210 H C 2.329 177.750 175.328 0.156 0.000 1.102 210 H CA 2.239 58.330 56.048 0.072 0.000 1.266 210 H CB -0.839 28.965 29.762 0.071 0.000 1.363 210 H HN 0.515 nan 8.280 nan 0.000 0.492 211 T N 1.292 116.010 114.554 0.273 0.000 2.720 211 T HA -0.190 4.161 4.350 0.002 0.000 0.268 211 T C 1.885 176.777 174.700 0.320 0.000 1.037 211 T CA 1.254 63.543 62.100 0.315 0.000 1.144 211 T CB -0.709 68.315 68.868 0.260 0.000 0.864 211 T HN 0.174 nan 8.240 nan 0.000 0.444 212 F N 1.384 121.377 119.950 0.072 0.000 2.120 212 F HA -0.193 4.335 4.527 0.002 0.000 0.300 212 F C 2.365 178.164 175.800 -0.001 0.000 1.095 212 F CA 1.522 59.509 58.000 -0.023 0.000 1.249 212 F CB -0.392 38.492 39.000 -0.193 0.000 0.995 212 F HN 0.365 nan 8.300 nan 0.000 0.480 213 H N -1.091 118.123 119.070 0.240 0.000 2.333 213 H HA -0.059 4.498 4.556 0.002 0.000 0.302 213 H C 2.440 177.899 175.328 0.218 0.000 1.075 213 H CA 0.726 56.877 56.048 0.172 0.000 1.348 213 H CB -0.011 29.832 29.762 0.135 0.000 1.393 213 H HN 0.050 nan 8.280 nan 0.000 0.509 214 R N 0.428 121.191 120.500 0.438 0.000 2.112 214 R HA -0.192 4.149 4.340 0.002 0.000 0.242 214 R C 2.244 178.807 176.300 0.438 0.000 1.137 214 R CA 1.398 57.844 56.100 0.577 0.000 0.944 214 R CB -0.946 29.748 30.300 0.658 0.000 0.857 214 R HN 0.283 nan 8.270 nan 0.000 0.435 215 F N 1.248 121.040 119.950 -0.265 0.000 2.063 215 F HA -0.304 4.224 4.527 0.002 0.000 0.298 215 F C 2.169 177.821 175.800 -0.246 0.000 1.109 215 F CA 1.312 58.670 58.000 -1.070 0.000 1.212 215 F CB -0.898 37.542 39.000 -0.935 0.000 0.973 215 F HN -0.037 nan 8.300 nan 0.000 0.480 216 Y N 0.887 120.905 120.300 -0.471 0.000 2.128 216 Y HA -0.288 4.263 4.550 0.002 0.000 0.284 216 Y C 2.893 178.636 175.900 -0.261 0.000 1.154 216 Y CA 1.913 59.755 58.100 -0.429 0.000 1.149 216 Y CB -1.432 36.941 38.460 -0.144 0.000 0.976 216 Y HN 0.336 nan 8.280 nan 0.000 0.505 217 Q N -1.081 118.787 119.800 0.112 0.000 2.135 217 Q HA -0.289 4.052 4.340 0.002 0.000 0.204 217 Q C 2.240 178.201 176.000 -0.064 0.000 0.981 217 Q CA 2.038 57.883 55.803 0.071 0.000 0.856 217 Q CB -0.590 28.288 28.738 0.233 0.000 0.902 217 Q HN 0.618 nan 8.270 nan 0.000 0.425 218 Y N 0.531 120.770 120.300 -0.100 0.000 2.163 218 Y HA -0.187 4.364 4.550 0.002 0.000 0.288 218 Y C 1.784 177.565 175.900 -0.197 0.000 1.136 218 Y CA 1.447 59.458 58.100 -0.148 0.000 1.147 218 Y CB -0.384 38.130 38.460 0.091 0.000 0.987 218 Y HN 0.102 nan 8.280 nan 0.000 0.509 219 L N 0.282 121.202 121.223 -0.504 0.000 1.963 219 L HA -0.355 3.986 4.340 0.002 0.000 0.220 219 L C 2.854 179.400 176.870 -0.540 0.000 1.076 219 L CA 1.707 56.182 54.840 -0.609 0.000 0.772 219 L CB -1.200 40.427 42.059 -0.721 0.000 0.892 219 L HN 0.449 nan 8.230 nan 0.000 0.435 220 A N -0.269 122.297 122.820 -0.423 0.000 1.859 220 A HA -0.283 4.038 4.320 0.002 0.000 0.218 220 A C 2.254 179.670 177.584 -0.280 0.000 1.209 220 A CA 2.053 53.907 52.037 -0.305 0.000 0.639 220 A CB -1.121 17.748 19.000 -0.219 0.000 0.835 220 A HN 0.435 nan 8.150 nan 0.000 0.450 221 L N 0.405 121.454 121.223 -0.290 0.000 2.021 221 L HA -0.268 4.073 4.340 0.002 0.000 0.215 221 L C 3.012 179.738 176.870 -0.240 0.000 1.074 221 L CA 2.857 57.553 54.840 -0.240 0.000 0.760 221 L CB -0.770 41.136 42.059 -0.254 0.000 0.889 221 L HN 0.721 nan 8.230 nan 0.000 0.433 222 S N -0.223 115.229 115.700 -0.415 0.000 2.353 222 S HA -0.261 4.210 4.470 0.002 0.000 0.222 222 S C 1.862 176.367 174.600 -0.158 0.000 1.035 222 S CA 1.430 59.420 58.200 -0.349 0.000 1.025 222 S CB -0.445 62.317 63.200 -0.729 0.000 0.902 222 S HN 0.459 nan 8.310 nan 0.000 0.440 223 K N 1.031 121.307 120.400 -0.207 0.000 2.127 223 K HA -0.225 4.096 4.320 0.002 0.000 0.208 223 K C 2.607 179.212 176.600 0.009 0.000 1.047 223 K CA 1.729 57.953 56.287 -0.104 0.000 0.927 223 K CB -0.329 32.077 32.500 -0.157 0.000 0.716 223 K HN 0.640 nan 8.250 nan 0.000 0.450 224 Q N 1.046 120.825 119.800 -0.035 0.000 2.083 224 Q HA -0.115 4.226 4.340 0.002 0.000 0.198 224 Q C 2.080 178.102 176.000 0.037 0.000 0.969 224 Q CA 1.195 56.998 55.803 0.001 0.000 0.838 224 Q CB 0.216 28.933 28.738 -0.035 0.000 0.900 224 Q HN 0.151 nan 8.270 nan 0.000 0.436 225 V N 0.880 120.810 119.914 0.027 0.000 2.515 225 V HA -0.206 3.915 4.120 0.002 0.000 0.250 225 V C 2.014 178.168 176.094 0.100 0.000 1.058 225 V CA 1.605 63.938 62.300 0.055 0.000 1.064 225 V CB -0.796 31.058 31.823 0.051 0.000 0.675 225 V HN 0.377 nan 8.190 nan 0.000 0.461 226 F N 1.305 121.243 119.950 -0.020 0.000 2.102 226 F HA -0.173 4.355 4.527 0.001 0.000 0.298 226 F C 2.599 178.377 175.800 -0.037 0.000 1.105 226 F CA 1.908 59.889 58.000 -0.032 0.000 1.239 226 F CB -0.175 38.793 39.000 -0.053 0.000 0.991 226 F HN -0.084 nan 8.300 nan 0.000 0.474 227 R N 0.361 121.018 120.500 0.260 0.000 2.127 227 R HA -0.159 4.182 4.340 0.002 0.000 0.238 227 R C 1.961 178.327 176.300 0.110 0.000 1.134 227 R CA 1.978 58.223 56.100 0.243 0.000 0.975 227 R CB -0.221 30.193 30.300 0.190 0.000 0.865 227 R HN 0.497 nan 8.270 nan 0.000 0.447 228 E N -1.399 118.826 120.200 0.041 0.000 2.318 228 E HA 0.024 4.375 4.350 0.002 0.000 0.193 228 E C 1.524 178.104 176.600 -0.033 0.000 0.998 228 E CA 0.686 57.094 56.400 0.012 0.000 0.859 228 E CB 0.276 29.977 29.700 0.002 0.000 0.812 228 E HN 0.333 nan 8.360 nan 0.000 0.492 229 A N 1.855 124.625 122.820 -0.082 0.000 1.997 229 A HA 0.384 4.705 4.320 0.002 0.000 0.212 229 A C 1.521 178.965 177.584 -0.233 0.000 1.178 229 A CA 0.302 52.269 52.037 -0.117 0.000 0.698 229 A CB -0.075 18.910 19.000 -0.024 0.000 0.842 229 A HN 0.207 nan 8.150 nan 0.000 0.458 230 A N 0.748 123.261 122.820 -0.510 0.000 2.584 230 A HA 0.311 4.632 4.320 0.002 0.000 0.239 230 A C 0.392 177.772 177.584 -0.340 0.000 1.043 230 A CA 0.361 51.912 52.037 -0.810 0.000 0.756 230 A CB -0.155 17.675 19.000 -1.950 0.000 0.963 230 A HN 0.663 nan 8.150 nan 0.000 0.511 231 Q N 1.313 120.977 119.800 -0.228 0.000 2.527 231 Q HA 0.349 4.690 4.340 0.002 0.000 0.220 231 Q C -0.674 175.310 176.000 -0.027 0.000 1.014 231 Q CA -1.203 54.560 55.803 -0.067 0.000 0.978 231 Q CB 0.556 29.269 28.738 -0.041 0.000 1.245 231 Q HN 0.806 nan 8.270 nan 0.000 0.513 232 N N 0.715 119.403 118.700 -0.020 0.000 2.492 232 N HA 0.189 4.930 4.740 0.002 0.000 0.289 232 N C -2.050 173.388 175.510 -0.120 0.000 1.133 232 N CA -1.806 51.210 53.050 -0.057 0.000 0.961 232 N CB 0.554 39.006 38.487 -0.060 0.000 1.186 232 N HN 0.208 nan 8.380 nan 0.000 0.493 233 P HA -0.145 nan 4.420 nan 0.000 0.215 233 P C 1.012 178.168 177.300 -0.240 0.000 1.157 233 P CA 1.401 64.287 63.100 -0.356 0.000 0.874 233 P CB 0.473 31.674 31.700 -0.832 0.000 0.790 234 E N -0.241 119.819 120.200 -0.235 0.000 2.085 234 E HA -0.213 4.138 4.350 0.002 0.000 0.194 234 E C 1.950 178.553 176.600 0.006 0.000 0.994 234 E CA 1.361 57.761 56.400 -0.000 0.000 0.801 234 E CB -0.520 29.236 29.700 0.092 0.000 0.743 234 E HN 0.344 nan 8.360 nan 0.000 0.453 235 E N -0.412 119.784 120.200 -0.008 0.000 2.049 235 E HA -0.225 4.126 4.350 0.002 0.000 0.198 235 E C 2.170 178.800 176.600 0.051 0.000 1.007 235 E CA 1.590 58.002 56.400 0.020 0.000 0.809 235 E CB -0.206 29.501 29.700 0.012 0.000 0.749 235 E HN 0.106 nan 8.360 nan 0.000 0.450 236 V N 1.694 121.641 119.914 0.055 0.000 2.219 236 V HA -0.353 3.768 4.120 0.002 0.000 0.248 236 V C 2.445 178.676 176.094 0.229 0.000 1.053 236 V CA 2.150 64.538 62.300 0.147 0.000 1.009 236 V CB -1.001 30.905 31.823 0.139 0.000 0.636 236 V HN 0.398 nan 8.190 nan 0.000 0.445 237 A N -0.737 122.127 122.820 0.073 0.000 1.958 237 A HA -0.301 4.020 4.320 0.002 0.000 0.221 237 A C 2.124 179.756 177.584 0.080 0.000 1.178 237 A CA 2.172 54.211 52.037 0.004 0.000 0.642 237 A CB -0.600 18.363 19.000 -0.061 0.000 0.816 237 A HN 0.536 nan 8.150 nan 0.000 0.453 238 E N -0.321 119.918 120.200 0.066 0.000 2.204 238 E HA -0.090 4.261 4.350 0.002 0.000 0.195 238 E C 2.090 178.720 176.600 0.051 0.000 0.990 238 E CA 1.259 57.686 56.400 0.046 0.000 0.821 238 E CB -0.400 29.320 29.700 0.034 0.000 0.750 238 E HN 0.498 nan 8.360 nan 0.000 0.477 239 V N -0.404 119.560 119.914 0.084 0.000 2.407 239 V HA -0.144 3.977 4.120 0.002 0.000 0.245 239 V C 1.995 178.029 176.094 -0.100 0.000 1.041 239 V CA 1.122 63.420 62.300 -0.003 0.000 1.040 239 V CB -0.832 30.982 31.823 -0.015 0.000 0.671 239 V HN 0.052 nan 8.190 nan 0.000 0.455 240 F N 0.409 120.267 119.950 -0.155 0.000 2.063 240 F HA -0.237 4.291 4.527 0.002 0.000 0.298 240 F C 2.308 177.971 175.800 -0.229 0.000 1.109 240 F CA 2.056 59.940 58.000 -0.195 0.000 1.212 240 F CB -0.800 38.112 39.000 -0.147 0.000 0.973 240 F HN 0.015 nan 8.300 nan 0.000 0.480 241 L N -0.540 120.699 121.223 0.028 0.000 2.021 241 L HA -0.329 4.012 4.340 0.002 0.000 0.215 241 L C 2.397 179.217 176.870 -0.085 0.000 1.074 241 L CA 2.040 56.846 54.840 -0.055 0.000 0.760 241 L CB -0.738 41.297 42.059 -0.041 0.000 0.889 241 L HN 0.229 nan 8.230 nan 0.000 0.433 242 T N -0.551 113.934 114.554 -0.115 0.000 2.643 242 T HA -0.230 4.121 4.350 0.002 0.000 0.264 242 T C 1.889 176.408 174.700 -0.301 0.000 1.045 242 T CA 1.326 63.340 62.100 -0.144 0.000 1.155 242 T CB -0.553 68.240 68.868 -0.124 0.000 0.863 242 T HN 0.528 nan 8.240 nan 0.000 0.420 243 A N 1.871 124.313 122.820 -0.631 0.000 1.869 243 A HA -0.133 4.188 4.320 0.002 0.000 0.218 243 A C 2.256 179.652 177.584 -0.313 0.000 1.203 243 A CA 1.743 53.241 52.037 -0.899 0.000 0.638 243 A CB -1.168 17.257 19.000 -0.959 0.000 0.831 243 A HN 0.379 nan 8.150 nan 0.000 0.450 244 L N -0.460 120.645 121.223 -0.196 0.000 2.137 244 L HA -0.184 4.157 4.340 0.002 0.000 0.213 244 L C 2.281 179.156 176.870 0.008 0.000 1.085 244 L CA 2.183 56.988 54.840 -0.058 0.000 0.760 244 L CB -0.674 41.353 42.059 -0.052 0.000 0.893 244 L HN 0.439 nan 8.230 nan 0.000 0.434 245 R N -1.066 119.431 120.500 -0.005 0.000 2.290 245 R HA 0.331 4.672 4.340 0.002 0.000 0.197 245 R C 0.823 177.138 176.300 0.025 0.000 0.913 245 R CA 0.426 56.550 56.100 0.040 0.000 1.040 245 R CB -0.075 30.259 30.300 0.055 0.000 0.992 245 R HN 0.323 nan 8.270 nan 0.000 0.500 246 A N 2.846 125.667 122.820 0.002 0.000 2.522 246 A HA 0.114 4.435 4.320 0.002 0.000 0.256 246 A C -1.571 176.013 177.584 0.000 0.000 1.086 246 A CA -1.043 51.010 52.037 0.025 0.000 0.763 246 A CB 0.150 19.200 19.000 0.082 0.000 1.024 246 A HN 0.027 nan 8.150 nan 0.000 0.502 247 P HA -0.072 nan 4.420 nan 0.000 0.217 247 P C 0.402 177.650 177.300 -0.088 0.000 1.151 247 P CA 1.351 64.445 63.100 -0.010 0.000 0.828 247 P CB 0.155 31.865 31.700 0.016 0.000 0.788 248 K N 0.478 120.832 120.400 -0.076 0.000 2.606 248 K HA 0.376 4.697 4.320 0.002 0.000 0.196 248 K C -2.682 173.858 176.600 -0.101 0.000 1.048 248 K CA -2.593 53.610 56.287 -0.139 0.000 1.017 248 K CB 0.034 32.496 32.500 -0.063 0.000 1.413 248 K HN -0.095 nan 8.250 nan 0.000 0.568 249 P HA 0.049 nan 4.420 nan 0.000 0.269 249 P C -0.354 176.950 177.300 0.007 0.000 1.215 249 P CA -0.219 62.923 63.100 0.070 0.000 0.780 249 P CB 0.779 32.534 31.700 0.092 0.000 0.898 250 T N -0.898 113.627 114.554 -0.049 0.000 2.862 250 T HA 0.203 4.554 4.350 0.002 0.000 0.276 250 T C 0.974 175.596 174.700 -0.130 0.000 0.974 250 T CA -0.696 61.291 62.100 -0.188 0.000 0.966 250 T CB 0.331 68.973 68.868 -0.378 0.000 1.072 250 T HN 0.149 nan 8.240 nan 0.000 0.538 251 L N -0.296 120.855 121.223 -0.119 0.000 2.141 251 L HA 0.277 4.618 4.340 0.002 0.000 0.209 251 L C 1.057 177.847 176.870 -0.133 0.000 1.094 251 L CA 1.512 56.302 54.840 -0.083 0.000 0.763 251 L CB -0.682 41.337 42.059 -0.068 0.000 0.908 251 L HN 0.597 nan 8.230 nan 0.000 0.437 252 R N -1.965 118.386 120.500 -0.249 0.000 2.744 252 R HA 0.454 4.795 4.340 0.002 0.000 0.279 252 R C -1.700 174.268 176.300 -0.554 0.000 0.977 252 R CA -0.647 55.239 56.100 -0.357 0.000 0.906 252 R CB 1.776 31.832 30.300 -0.407 0.000 1.197 252 R HN -0.096 nan 8.270 nan 0.000 0.463 253 Y N 1.372 121.406 120.300 -0.443 0.000 2.442 253 Y HA 0.438 4.989 4.550 0.002 0.000 0.344 253 Y C -0.724 174.877 175.900 -0.499 0.000 0.976 253 Y CA -0.629 57.276 58.100 -0.325 0.000 1.040 253 Y CB 1.503 39.817 38.460 -0.244 0.000 1.228 253 Y HN 0.379 nan 8.280 nan 0.000 0.451 254 F N 0.151 120.144 119.950 0.072 0.000 2.458 254 F HA 0.333 4.862 4.527 0.002 0.000 0.330 254 F C 1.262 177.093 175.800 0.053 0.000 1.082 254 F CA -0.844 57.182 58.000 0.044 0.000 0.995 254 F CB 1.842 40.860 39.000 0.030 0.000 1.170 254 F HN 0.525 nan 8.300 nan 0.000 0.478 255 T N -3.028 111.642 114.554 0.192 0.000 3.081 255 T HA 0.204 4.555 4.350 0.002 0.000 0.250 255 T C 0.385 175.164 174.700 0.131 0.000 1.100 255 T CA 0.465 62.642 62.100 0.127 0.000 1.038 255 T CB -0.135 68.790 68.868 0.095 0.000 0.962 255 T HN 0.679 nan 8.240 nan 0.000 0.516 256 T N -0.097 114.565 114.554 0.180 0.000 2.907 256 T HA 0.274 4.625 4.350 0.002 0.000 0.344 256 T C -1.107 173.639 174.700 0.077 0.000 1.675 256 T CA -0.582 61.582 62.100 0.107 0.000 1.076 256 T CB 1.673 70.590 68.868 0.081 0.000 1.483 256 T HN 0.094 nan 8.240 nan 0.000 0.487 257 E N 0.949 121.136 120.200 -0.022 0.000 2.474 257 E HA 0.192 4.543 4.350 0.002 0.000 0.195 257 E C 1.815 178.322 176.600 -0.154 0.000 1.039 257 E CA -0.301 56.047 56.400 -0.088 0.000 0.881 257 E CB 0.340 29.985 29.700 -0.093 0.000 0.970 257 E HN 0.429 nan 8.360 nan 0.000 0.486 258 R N 0.476 120.839 120.500 -0.228 0.000 2.112 258 R HA -0.160 4.181 4.340 0.002 0.000 0.242 258 R C 0.662 176.567 176.300 -0.658 0.000 1.137 258 R CA 1.606 57.395 56.100 -0.519 0.000 0.944 258 R CB -0.157 29.675 30.300 -0.779 0.000 0.857 258 R HN 0.095 nan 8.270 nan 0.000 0.435 259 F N 0.199 120.150 119.950 0.001 0.000 2.757 259 F HA 0.129 4.657 4.527 0.002 0.000 0.292 259 F C 0.886 176.663 175.800 -0.038 0.000 1.204 259 F CA -0.449 57.560 58.000 0.014 0.000 1.417 259 F CB 0.101 39.140 39.000 0.065 0.000 1.001 259 F HN 0.020 nan 8.300 nan 0.000 0.508 260 L N 1.284 122.480 121.223 -0.045 0.000 2.034 260 L HA 0.033 4.374 4.340 0.002 0.000 0.203 260 L C -0.033 176.812 176.870 -0.042 0.000 1.074 260 L CA 1.392 56.171 54.840 -0.102 0.000 0.748 260 L CB -2.054 39.893 42.059 -0.187 0.000 0.905 260 L HN -0.040 nan 8.230 nan 0.000 0.439 261 P HA -0.251 nan 4.420 nan 0.000 0.210 261 P C 1.952 179.285 177.300 0.055 0.000 1.151 261 P CA 1.535 64.636 63.100 0.003 0.000 0.949 261 P CB -0.119 31.581 31.700 -0.001 0.000 0.786 262 L N -1.037 120.250 121.223 0.106 0.000 1.991 262 L HA -0.203 4.138 4.340 0.002 0.000 0.221 262 L C 2.833 179.813 176.870 0.183 0.000 1.079 262 L CA 1.646 56.603 54.840 0.196 0.000 0.778 262 L CB -1.963 40.273 42.059 0.295 0.000 0.893 262 L HN -0.008 nan 8.230 nan 0.000 0.437 263 L N -0.812 120.492 121.223 0.134 0.000 1.951 263 L HA -0.355 3.986 4.340 0.002 0.000 0.222 263 L C 2.816 179.712 176.870 0.043 0.000 1.078 263 L CA 1.784 56.665 54.840 0.068 0.000 0.778 263 L CB -0.332 41.737 42.059 0.016 0.000 0.893 263 L HN 0.320 nan 8.230 nan 0.000 0.436 264 R N -1.002 119.506 120.500 0.014 0.000 2.140 264 R HA -0.285 4.056 4.340 0.002 0.000 0.250 264 R C 2.228 178.552 176.300 0.040 0.000 1.150 264 R CA 1.960 58.064 56.100 0.007 0.000 0.966 264 R CB -0.481 29.812 30.300 -0.012 0.000 0.869 264 R HN 0.457 nan 8.270 nan 0.000 0.445 265 M N 0.284 119.929 119.600 0.074 0.000 2.073 265 M HA -0.268 4.213 4.480 0.002 0.000 0.258 265 M C 2.428 178.803 176.300 0.124 0.000 1.070 265 M CA 1.819 57.184 55.300 0.108 0.000 1.103 265 M CB -0.218 32.471 32.600 0.148 0.000 1.321 265 M HN 0.057 nan 8.290 nan 0.000 0.405 266 R N 0.218 120.801 120.500 0.138 0.000 2.097 266 R HA -0.188 4.153 4.340 0.002 0.000 0.236 266 R C 2.041 178.365 176.300 0.039 0.000 1.135 266 R CA 2.054 58.199 56.100 0.074 0.000 0.934 266 R CB -0.602 29.672 30.300 -0.044 0.000 0.846 266 R HN 0.435 nan 8.270 nan 0.000 0.431 267 L N 0.515 121.753 121.223 0.025 0.000 2.131 267 L HA -0.194 4.147 4.340 0.002 0.000 0.210 267 L C 2.443 179.328 176.870 0.024 0.000 1.092 267 L CA 1.652 56.501 54.840 0.015 0.000 0.759 267 L CB -0.777 41.285 42.059 0.005 0.000 0.903 267 L HN 0.439 nan 8.230 nan 0.000 0.435 268 D N 0.443 120.863 120.400 0.033 0.000 2.117 268 D HA -0.212 4.429 4.640 0.002 0.000 0.198 268 D C 0.392 176.714 176.300 0.037 0.000 0.982 268 D CA 1.101 55.120 54.000 0.032 0.000 0.828 268 D CB 0.154 40.973 40.800 0.033 0.000 0.967 268 D HN 0.348 nan 8.370 nan 0.000 0.464 269 D N -0.299 120.132 120.400 0.051 0.000 2.472 269 D HA 0.220 4.861 4.640 0.002 0.000 0.234 269 D C -1.909 174.420 176.300 0.047 0.000 1.088 269 D CA -1.962 52.068 54.000 0.050 0.000 0.882 269 D CB 1.788 42.627 40.800 0.065 0.000 1.037 269 D HN -0.087 nan 8.370 nan 0.000 0.520 270 P HA -0.127 nan 4.420 nan 0.000 0.222 270 P C 1.138 178.454 177.300 0.027 0.000 1.147 270 P CA 0.649 63.766 63.100 0.027 0.000 0.790 270 P CB 0.172 31.883 31.700 0.019 0.000 0.780 271 S N -1.749 113.969 115.700 0.030 0.000 2.561 271 S HA 0.153 4.624 4.470 0.002 0.000 0.225 271 S C 1.867 176.489 174.600 0.037 0.000 0.977 271 S CA 0.832 59.049 58.200 0.027 0.000 0.926 271 S CB -1.220 61.995 63.200 0.024 0.000 0.769 271 S HN 0.284 nan 8.310 nan 0.000 0.533 272 G N 1.233 110.066 108.800 0.056 0.000 2.304 272 G HA2 -0.425 3.536 3.960 0.002 0.000 0.252 272 G HA3 -0.425 3.536 3.960 0.002 0.000 0.252 272 G C 1.341 176.307 174.900 0.110 0.000 1.014 272 G CA 1.042 46.192 45.100 0.084 0.000 0.619 272 G HN 1.262 nan 8.290 nan 0.000 0.525 273 S N 1.041 116.785 115.700 0.074 0.000 2.404 273 S HA -0.298 4.173 4.470 0.002 0.000 0.230 273 S C 1.735 176.384 174.600 0.082 0.000 1.046 273 S CA 2.031 60.269 58.200 0.063 0.000 1.135 273 S CB -1.129 62.093 63.200 0.038 0.000 1.056 273 S HN 0.781 nan 8.310 nan 0.000 0.426 274 N N 0.647 119.398 118.700 0.084 0.000 2.036 274 N HA -0.243 4.498 4.740 0.002 0.000 0.199 274 N C 1.750 177.326 175.510 0.111 0.000 1.036 274 N CA 1.967 55.068 53.050 0.085 0.000 0.870 274 N CB -0.435 38.104 38.487 0.086 0.000 1.055 274 N HN 0.542 nan 8.380 nan 0.000 0.436 275 Y N 2.429 122.763 120.300 0.056 0.000 2.081 275 Y HA -0.281 4.270 4.550 0.002 0.000 0.280 275 Y C 2.358 178.308 175.900 0.083 0.000 1.163 275 Y CA 1.444 59.587 58.100 0.073 0.000 1.135 275 Y CB -0.634 37.873 38.460 0.078 0.000 0.970 275 Y HN -0.174 nan 8.280 nan 0.000 0.498 276 V N 0.152 120.184 119.914 0.196 0.000 2.250 276 V HA -0.468 3.653 4.120 0.002 0.000 0.253 276 V C 2.248 178.349 176.094 0.011 0.000 1.065 276 V CA 2.753 65.105 62.300 0.087 0.000 1.039 276 V CB -1.611 30.273 31.823 0.101 0.000 0.647 276 V HN 0.604 nan 8.190 nan 0.000 0.446 277 T N 0.446 115.014 114.554 0.024 0.000 2.652 277 T HA -0.203 4.148 4.350 0.002 0.000 0.267 277 T C 2.095 176.815 174.700 0.033 0.000 1.039 277 T CA 1.762 63.890 62.100 0.047 0.000 1.153 277 T CB -0.750 68.141 68.868 0.038 0.000 0.863 277 T HN 0.615 nan 8.240 nan 0.000 0.428 278 A N 1.863 124.659 122.820 -0.039 0.000 1.870 278 A HA -0.262 4.059 4.320 0.002 0.000 0.219 278 A C 2.352 179.860 177.584 -0.127 0.000 1.224 278 A CA 2.680 54.666 52.037 -0.085 0.000 0.650 278 A CB -0.973 17.951 19.000 -0.128 0.000 0.836 278 A HN 0.448 nan 8.150 nan 0.000 0.454 279 M N -1.515 117.897 119.600 -0.314 0.000 2.159 279 M HA -0.127 4.354 4.480 0.002 0.000 0.263 279 M C 1.902 178.216 176.300 0.024 0.000 1.063 279 M CA 2.514 57.672 55.300 -0.237 0.000 1.110 279 M CB -0.669 31.664 32.600 -0.445 0.000 1.374 279 M HN 0.657 nan 8.290 nan 0.000 0.411 280 H N -0.489 118.602 119.070 0.034 0.000 2.387 280 H HA -0.127 4.430 4.556 0.002 0.000 0.299 280 H C 2.136 177.635 175.328 0.286 0.000 1.099 280 H CA 2.446 58.630 56.048 0.226 0.000 1.315 280 H CB -0.050 29.795 29.762 0.138 0.000 1.380 280 H HN 0.442 nan 8.280 nan 0.000 0.513 281 R N 0.150 120.698 120.500 0.080 0.000 2.064 281 R HA -0.115 4.226 4.340 0.002 0.000 0.228 281 R C 2.217 178.513 176.300 -0.007 0.000 1.144 281 R CA 1.610 57.729 56.100 0.031 0.000 0.932 281 R CB -0.302 30.036 30.300 0.064 0.000 0.833 281 R HN 0.193 nan 8.270 nan 0.000 0.429 282 E N -0.203 119.995 120.200 -0.004 0.000 2.169 282 E HA -0.185 4.166 4.350 0.002 0.000 0.202 282 E C 1.725 178.294 176.600 -0.051 0.000 1.016 282 E CA 1.693 58.085 56.400 -0.013 0.000 0.817 282 E CB -0.174 29.528 29.700 0.003 0.000 0.736 282 E HN 0.276 nan 8.360 nan 0.000 0.462 283 V N -1.302 118.543 119.914 -0.115 0.000 2.575 283 V HA -0.044 4.077 4.120 0.002 0.000 0.242 283 V C 1.076 176.849 176.094 -0.534 0.000 1.045 283 V CA 1.216 63.323 62.300 -0.322 0.000 1.065 283 V CB -0.177 31.379 31.823 -0.444 0.000 0.717 283 V HN 0.162 nan 8.190 nan 0.000 0.467 284 F N 0.277 120.147 119.950 -0.134 0.000 2.683 284 F HA 0.636 5.164 4.527 0.002 0.000 0.306 284 F C 1.260 177.005 175.800 -0.091 0.000 1.102 284 F CA 0.167 58.098 58.000 -0.116 0.000 1.244 284 F CB -0.001 38.878 39.000 -0.202 0.000 1.029 284 F HN 0.207 nan 8.300 nan 0.000 0.545 285 G N 0.754 109.578 108.800 0.039 0.000 2.877 285 G HA2 -0.249 3.712 3.960 0.002 0.000 0.279 285 G HA3 -0.249 3.712 3.960 0.002 0.000 0.279 285 G C -0.398 174.535 174.900 0.055 0.000 1.431 285 G CA -0.650 44.475 45.100 0.041 0.000 0.883 285 G HN 0.175 nan 8.290 nan 0.000 0.547 286 D N 0.000 120.431 120.400 0.052 0.000 6.856 286 D HA 0.000 4.641 4.640 0.002 0.000 0.175 286 D CA 0.000 54.038 54.000 0.063 0.000 0.868 286 D CB 0.000 40.829 40.800 0.048 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683