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 2dzo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNYPLHQAC MENEFFKVQE LLHSKPSLLL QKDQDGRIPL HWSVSFQAHE DATA SEQUENCE ITSFLLSKME NVNLDDYPDD SGWTPFHIAC SVGNLEVVKS LYDRPLKPDL DATA SEQUENCE NKITNQGVTC LHLAVGKKWF EVSQFLIENG ASVRIKDKFN QIPLHRAASV DATA SEQUENCE GSLKLIELLC GLGKSAVNWQ DKQGWTPLFH ALAEGHGDAA VLLVEKYGAE DATA SEQUENCE YDLVDNKGAK AEDVALNEQV KKFFLNNV 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 0.000 176.004 176.300 -0.494 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.307 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.279 0.000 1.302 2 S N 1.484 117.051 115.700 -0.222 0.000 2.615 2 S HA -0.259 4.211 4.470 0.001 0.000 0.330 2 S C 0.613 175.111 174.600 -0.170 0.000 1.300 2 S CA 2.419 60.548 58.200 -0.117 0.000 1.166 2 S CB -0.451 62.715 63.200 -0.056 0.000 1.246 2 S HN 0.722 nan 8.310 nan 0.000 0.442 3 N N -0.497 118.050 118.700 -0.255 0.000 2.430 3 N HA 0.406 5.147 4.740 0.001 0.000 0.292 3 N C -1.647 173.651 175.510 -0.353 0.000 1.051 3 N CA -0.351 52.604 53.050 -0.159 0.000 0.917 3 N CB 1.046 39.493 38.487 -0.066 0.000 1.164 3 N HN 0.248 nan 8.380 nan 0.000 0.484 4 Y N 2.095 122.389 120.300 -0.011 0.000 2.919 4 Y HA 0.269 4.819 4.550 0.001 0.000 0.341 4 Y C -1.531 174.307 175.900 -0.104 0.000 1.045 4 Y CA -2.019 56.017 58.100 -0.106 0.000 1.218 4 Y CB 0.584 38.951 38.460 -0.154 0.000 1.137 4 Y HN 0.555 nan 8.280 nan 0.000 0.577 5 P HA -0.267 nan 4.420 nan 0.000 0.216 5 P C 1.828 179.162 177.300 0.057 0.000 1.153 5 P CA 1.189 64.306 63.100 0.028 0.000 0.858 5 P CB 0.621 32.324 31.700 0.005 0.000 0.789 6 L N 0.008 121.249 121.223 0.030 0.000 2.013 6 L HA -0.198 4.142 4.340 0.001 0.000 0.212 6 L C 2.625 179.633 176.870 0.229 0.000 1.073 6 L CA 1.895 56.796 54.840 0.102 0.000 0.753 6 L CB -1.776 40.330 42.059 0.078 0.000 0.890 6 L HN 0.058 nan 8.230 nan 0.000 0.432 7 H N -1.747 117.449 119.070 0.211 0.000 2.293 7 H HA -0.197 4.360 4.556 0.001 0.000 0.300 7 H C 2.234 177.617 175.328 0.091 0.000 1.082 7 H CA 1.089 57.281 56.048 0.239 0.000 1.308 7 H CB 0.047 29.993 29.762 0.305 0.000 1.375 7 H HN 0.374 nan 8.280 nan 0.000 0.495 8 Q N 1.005 120.897 119.800 0.152 0.000 2.045 8 Q HA -0.202 4.138 4.340 0.001 0.000 0.206 8 Q C 2.529 178.548 176.000 0.032 0.000 0.991 8 Q CA 1.831 57.638 55.803 0.006 0.000 0.851 8 Q CB -0.439 28.307 28.738 0.013 0.000 0.911 8 Q HN 0.490 nan 8.270 nan 0.000 0.418 9 A N -0.872 122.001 122.820 0.089 0.000 2.042 9 A HA -0.268 4.052 4.320 0.001 0.000 0.222 9 A C 2.289 179.961 177.584 0.147 0.000 1.167 9 A CA 1.768 53.870 52.037 0.109 0.000 0.649 9 A CB -1.045 18.036 19.000 0.136 0.000 0.809 9 A HN 0.630 nan 8.150 nan 0.000 0.457 10 C N -1.419 118.000 119.300 0.198 0.000 2.485 10 C HA 0.079 4.540 4.460 0.001 0.000 0.278 10 C C 2.821 177.958 174.990 0.244 0.000 1.356 10 C CA 0.887 60.065 59.018 0.266 0.000 1.747 10 C CB -1.036 26.927 27.740 0.371 0.000 2.001 10 C HN 0.644 nan 8.230 nan 0.000 0.501 11 M N 0.717 120.382 119.600 0.108 0.000 2.077 11 M HA -0.130 4.350 4.480 0.001 0.000 0.261 11 M C 1.901 177.999 176.300 -0.337 0.000 1.070 11 M CA 1.741 56.949 55.300 -0.155 0.000 1.125 11 M CB -0.718 31.657 32.600 -0.375 0.000 1.339 11 M HN 0.422 nan 8.290 nan 0.000 0.409 12 E N 0.196 120.289 120.200 -0.178 0.000 2.478 12 E HA -0.096 4.255 4.350 0.001 0.000 0.198 12 E C 0.196 176.773 176.600 -0.038 0.000 1.046 12 E CA -0.098 56.220 56.400 -0.136 0.000 0.870 12 E CB -0.162 29.487 29.700 -0.085 0.000 0.818 12 E HN 0.368 nan 8.360 nan 0.000 0.527 13 N N 1.717 120.437 118.700 0.033 0.000 2.754 13 N HA -0.153 4.588 4.740 0.001 0.000 0.248 13 N C -1.054 174.539 175.510 0.138 0.000 1.093 13 N CA 0.534 53.648 53.050 0.107 0.000 0.699 13 N CB -0.812 37.726 38.487 0.084 0.000 1.016 13 N HN 0.198 nan 8.380 nan 0.000 0.552 14 E N 0.544 120.827 120.200 0.138 0.000 2.110 14 E HA 0.005 4.355 4.350 0.001 0.000 0.300 14 E C 1.279 178.023 176.600 0.240 0.000 1.278 14 E CA -0.533 55.960 56.400 0.154 0.000 1.365 14 E CB -0.663 29.098 29.700 0.101 0.000 1.283 14 E HN 0.350 nan 8.360 nan 0.000 0.490 15 F N 1.585 121.597 119.950 0.104 0.000 2.076 15 F HA -0.373 4.154 4.527 0.001 0.000 0.294 15 F C 1.492 177.343 175.800 0.084 0.000 1.078 15 F CA 1.678 59.729 58.000 0.086 0.000 1.247 15 F CB -0.482 38.550 39.000 0.052 0.000 0.984 15 F HN 0.328 nan 8.300 nan 0.000 0.491 16 F N 1.144 120.945 119.950 -0.247 0.000 2.031 16 F HA -0.149 4.378 4.527 0.001 0.000 0.295 16 F C 2.661 178.347 175.800 -0.189 0.000 1.133 16 F CA 2.413 60.194 58.000 -0.364 0.000 1.188 16 F CB -1.010 37.875 39.000 -0.193 0.000 0.974 16 F HN -0.135 nan 8.300 nan 0.000 0.473 17 K N 0.458 121.070 120.400 0.353 0.000 2.066 17 K HA -0.272 4.049 4.320 0.001 0.000 0.221 17 K C 2.014 178.698 176.600 0.141 0.000 1.056 17 K CA 2.473 58.903 56.287 0.238 0.000 0.950 17 K CB -1.035 31.554 32.500 0.148 0.000 0.726 17 K HN 0.281 nan 8.250 nan 0.000 0.456 18 V N 0.796 120.784 119.914 0.123 0.000 2.214 18 V HA -0.292 3.829 4.120 0.001 0.000 0.245 18 V C 2.639 178.787 176.094 0.091 0.000 1.047 18 V CA 2.375 64.763 62.300 0.146 0.000 0.998 18 V CB -0.648 31.317 31.823 0.237 0.000 0.633 18 V HN 0.498 nan 8.190 nan 0.000 0.446 19 Q N -0.784 118.968 119.800 -0.079 0.000 2.308 19 Q HA -0.270 4.071 4.340 0.001 0.000 0.209 19 Q C 2.261 178.150 176.000 -0.185 0.000 0.985 19 Q CA 1.734 57.403 55.803 -0.224 0.000 0.881 19 Q CB -0.072 28.178 28.738 -0.814 0.000 0.917 19 Q HN 0.622 nan 8.270 nan 0.000 0.443 20 E N -0.184 119.934 120.200 -0.136 0.000 2.250 20 E HA -0.058 4.292 4.350 0.001 0.000 0.192 20 E C 1.735 178.395 176.600 0.100 0.000 0.986 20 E CA 0.373 56.772 56.400 -0.001 0.000 0.849 20 E CB 0.121 29.915 29.700 0.157 0.000 0.797 20 E HN 0.443 nan 8.360 nan 0.000 0.482 21 L N 0.287 121.568 121.223 0.097 0.000 2.209 21 L HA -0.015 4.325 4.340 0.001 0.000 0.207 21 L C 2.523 179.456 176.870 0.104 0.000 1.094 21 L CA 0.356 55.252 54.840 0.094 0.000 0.790 21 L CB -0.194 41.918 42.059 0.088 0.000 0.932 21 L HN 0.092 nan 8.230 nan 0.000 0.447 22 L N -1.072 120.227 121.223 0.126 0.000 2.093 22 L HA -0.239 4.101 4.340 0.001 0.000 0.208 22 L C 2.536 179.495 176.870 0.148 0.000 1.085 22 L CA 1.213 56.128 54.840 0.125 0.000 0.755 22 L CB -0.691 41.455 42.059 0.145 0.000 0.904 22 L HN 0.366 nan 8.230 nan 0.000 0.435 23 H N -0.941 118.147 119.070 0.030 0.000 2.293 23 H HA -0.210 4.347 4.556 0.001 0.000 0.300 23 H C 2.613 177.948 175.328 0.012 0.000 1.082 23 H CA 1.468 57.523 56.048 0.011 0.000 1.308 23 H CB 0.366 30.116 29.762 -0.021 0.000 1.375 23 H HN 0.210 nan 8.280 nan 0.000 0.495 24 S N -0.233 115.521 115.700 0.089 0.000 2.368 24 S HA -0.094 4.376 4.470 0.001 0.000 0.224 24 S C 0.847 175.461 174.600 0.023 0.000 1.029 24 S CA 0.909 59.109 58.200 0.000 0.000 0.988 24 S CB 0.102 63.301 63.200 -0.002 0.000 0.838 24 S HN 0.341 nan 8.310 nan 0.000 0.462 25 K N 0.402 120.830 120.400 0.047 0.000 2.690 25 K HA 0.360 4.680 4.320 0.001 0.000 0.243 25 K C -2.745 173.887 176.600 0.054 0.000 0.982 25 K CA -1.847 54.464 56.287 0.041 0.000 0.955 25 K CB 1.737 34.254 32.500 0.027 0.000 1.185 25 K HN -0.037 nan 8.250 nan 0.000 0.467 26 P HA -0.135 nan 4.420 nan 0.000 0.219 26 P C 0.839 178.165 177.300 0.043 0.000 1.150 26 P CA 0.883 64.011 63.100 0.048 0.000 0.814 26 P CB 0.261 31.986 31.700 0.042 0.000 0.787 27 S N -1.521 114.206 115.700 0.045 0.000 2.584 27 S HA -0.065 4.406 4.470 0.001 0.000 0.240 27 S C 1.539 176.181 174.600 0.069 0.000 0.975 27 S CA 0.692 58.923 58.200 0.052 0.000 0.949 27 S CB -1.099 62.132 63.200 0.051 0.000 0.761 27 S HN -0.052 nan 8.310 nan 0.000 0.536 28 L N 0.376 121.640 121.223 0.068 0.000 2.249 28 L HA 0.323 4.663 4.340 0.001 0.000 0.207 28 L C 2.145 179.081 176.870 0.110 0.000 1.090 28 L CA 0.704 55.596 54.840 0.087 0.000 0.802 28 L CB -1.235 40.864 42.059 0.066 0.000 0.947 28 L HN 0.351 nan 8.230 nan 0.000 0.453 29 L N -0.311 120.955 121.223 0.070 0.000 2.064 29 L HA -0.208 4.132 4.340 0.001 0.000 0.216 29 L C 1.238 178.125 176.870 0.028 0.000 1.077 29 L CA 2.004 56.868 54.840 0.039 0.000 0.766 29 L CB -0.282 41.765 42.059 -0.021 0.000 0.890 29 L HN 0.212 nan 8.230 nan 0.000 0.435 30 L N -0.257 120.985 121.223 0.032 0.000 3.168 30 L HA 0.307 4.648 4.340 0.001 0.000 0.277 30 L C 0.097 177.041 176.870 0.123 0.000 1.308 30 L CA -0.238 54.602 54.840 0.001 0.000 0.976 30 L CB 0.071 42.099 42.059 -0.051 0.000 1.383 30 L HN 0.321 nan 8.230 nan 0.000 0.572 31 Q N 1.753 121.677 119.800 0.206 0.000 2.230 31 Q HA 0.376 4.717 4.340 0.001 0.000 0.253 31 Q C -0.800 175.388 176.000 0.314 0.000 0.919 31 Q CA -0.609 55.347 55.803 0.256 0.000 0.908 31 Q CB 1.438 30.328 28.738 0.253 0.000 1.245 31 Q HN 0.185 nan 8.270 nan 0.000 0.437 32 K N 3.563 124.099 120.400 0.226 0.000 2.240 32 K HA 0.183 4.503 4.320 0.001 0.000 0.271 32 K C -0.790 175.811 176.600 0.002 0.000 1.018 32 K CA -0.705 55.656 56.287 0.122 0.000 0.874 32 K CB 0.973 33.535 32.500 0.104 0.000 1.098 32 K HN 0.706 nan 8.250 nan 0.000 0.458 33 D N 1.350 121.641 120.400 -0.183 0.000 2.398 33 D HA -0.066 4.575 4.640 0.001 0.000 0.264 33 D C 0.703 176.817 176.300 -0.309 0.000 1.263 33 D CA -0.297 53.286 54.000 -0.695 0.000 1.037 33 D CB 0.520 40.947 40.800 -0.623 0.000 1.101 33 D HN 0.199 nan 8.370 nan 0.000 0.551 34 Q N -0.661 119.001 119.800 -0.231 0.000 2.591 34 Q HA -0.050 4.291 4.340 0.001 0.000 0.219 34 Q C -0.153 175.825 176.000 -0.036 0.000 0.981 34 Q CA 0.809 56.599 55.803 -0.022 0.000 0.945 34 Q CB -0.187 28.599 28.738 0.079 0.000 0.985 34 Q HN 0.514 nan 8.270 nan 0.000 0.542 35 D N -1.416 118.930 120.400 -0.091 0.000 2.500 35 D HA 0.140 4.780 4.640 0.001 0.000 0.217 35 D C 0.867 177.059 176.300 -0.181 0.000 1.159 35 D CA 0.520 54.445 54.000 -0.124 0.000 0.828 35 D CB 1.145 41.860 40.800 -0.142 0.000 1.039 35 D HN 0.295 nan 8.370 nan 0.000 0.512 36 G N 2.126 110.841 108.800 -0.143 0.000 2.148 36 G HA2 -0.319 3.641 3.960 0.001 0.000 0.254 36 G HA3 -0.319 3.641 3.960 0.001 0.000 0.254 36 G C 0.386 175.189 174.900 -0.162 0.000 0.981 36 G CA -0.061 44.976 45.100 -0.104 0.000 0.670 36 G HN 0.238 nan 8.290 nan 0.000 0.528 37 R N 0.025 120.328 120.500 -0.329 0.000 2.457 37 R HA 0.672 5.012 4.340 0.001 0.000 0.284 37 R C 1.170 177.344 176.300 -0.210 0.000 1.024 37 R CA -0.218 55.577 56.100 -0.507 0.000 1.025 37 R CB 0.953 30.674 30.300 -0.965 0.000 1.063 37 R HN 0.571 nan 8.270 nan 0.000 0.493 38 I N -0.511 120.134 120.570 0.125 0.000 3.062 38 I HA 0.458 4.629 4.170 0.001 0.000 0.316 38 I C -2.025 174.025 176.117 -0.112 0.000 1.041 38 I CA -2.844 58.468 61.300 0.019 0.000 1.069 38 I CB 1.247 39.286 38.000 0.064 0.000 1.300 38 I HN 0.279 nan 8.210 nan 0.000 0.518 39 P HA -0.229 nan 4.420 nan 0.000 0.211 39 P C 1.842 179.243 177.300 0.169 0.000 1.181 39 P CA 1.318 64.577 63.100 0.265 0.000 0.929 39 P CB -0.067 31.838 31.700 0.340 0.000 0.789 40 L N -1.118 120.149 121.223 0.074 0.000 2.113 40 L HA -0.312 4.028 4.340 0.001 0.000 0.221 40 L C 2.276 179.157 176.870 0.017 0.000 1.084 40 L CA 2.085 56.936 54.840 0.019 0.000 0.787 40 L CB -1.613 40.390 42.059 -0.093 0.000 0.893 40 L HN 0.133 nan 8.230 nan 0.000 0.440 41 H N -1.117 117.906 119.070 -0.078 0.000 2.296 41 H HA -0.281 4.276 4.556 0.001 0.000 0.291 41 H C 2.053 177.297 175.328 -0.140 0.000 1.074 41 H CA 2.962 58.892 56.048 -0.196 0.000 1.176 41 H CB -1.102 28.396 29.762 -0.440 0.000 1.357 41 H HN 0.582 nan 8.280 nan 0.000 0.520 42 W N 1.056 122.423 121.300 0.111 0.000 2.350 42 W HA -0.183 4.477 4.660 0.001 0.000 0.289 42 W C 2.948 179.560 176.519 0.155 0.000 1.215 42 W CA 1.139 58.538 57.345 0.091 0.000 1.236 42 W CB -0.242 29.328 29.460 0.183 0.000 1.130 42 W HN 0.266 nan 8.180 nan 0.000 0.541 43 S N -0.431 115.493 115.700 0.373 0.000 2.507 43 S HA -0.093 4.378 4.470 0.001 0.000 0.235 43 S C 1.355 176.060 174.600 0.175 0.000 0.988 43 S CA 1.238 59.608 58.200 0.283 0.000 0.944 43 S CB -0.653 62.683 63.200 0.227 0.000 0.762 43 S HN 0.105 nan 8.310 nan 0.000 0.526 44 V N 0.663 120.647 119.914 0.117 0.000 2.922 44 V HA 0.078 4.199 4.120 0.001 0.000 0.242 44 V C 2.730 178.826 176.094 0.004 0.000 1.094 44 V CA 0.949 63.268 62.300 0.030 0.000 1.106 44 V CB -0.735 31.087 31.823 -0.001 0.000 0.799 44 V HN 0.582 nan 8.190 nan 0.000 0.474 45 S N 0.733 116.414 115.700 -0.031 0.000 2.365 45 S HA -0.183 4.288 4.470 0.001 0.000 0.225 45 S C 1.575 176.027 174.600 -0.246 0.000 1.039 45 S CA 2.055 60.132 58.200 -0.204 0.000 1.033 45 S CB -0.346 62.638 63.200 -0.361 0.000 0.887 45 S HN 0.535 nan 8.310 nan 0.000 0.447 46 F N 1.253 121.312 119.950 0.183 0.000 2.727 46 F HA 0.426 4.954 4.527 0.001 0.000 0.302 46 F C 1.016 176.872 175.800 0.093 0.000 1.097 46 F CA -0.043 58.039 58.000 0.136 0.000 1.330 46 F CB -0.367 38.718 39.000 0.140 0.000 1.084 46 F HN 0.225 nan 8.300 nan 0.000 0.578 47 Q N -0.451 119.447 119.800 0.164 0.000 2.481 47 Q HA -0.187 4.154 4.340 0.001 0.000 0.283 47 Q C 0.271 176.317 176.000 0.078 0.000 1.292 47 Q CA 0.371 56.188 55.803 0.024 0.000 0.819 47 Q CB -1.884 26.885 28.738 0.052 0.000 1.202 47 Q HN 0.377 nan 8.270 nan 0.000 0.446 48 A N 0.214 123.118 122.820 0.140 0.000 2.981 48 A HA 0.276 4.596 4.320 0.001 0.000 0.280 48 A C 0.608 178.267 177.584 0.125 0.000 1.743 48 A CA 0.046 52.190 52.037 0.178 0.000 1.430 48 A CB -0.164 18.957 19.000 0.201 0.000 1.085 48 A HN 0.443 nan 8.150 nan 0.000 0.597 49 H N 0.608 119.695 119.070 0.029 0.000 2.265 49 H HA -0.235 4.321 4.556 0.001 0.000 0.293 49 H C 1.960 177.263 175.328 -0.041 0.000 1.089 49 H CA 2.395 58.444 56.048 0.001 0.000 1.244 49 H CB -0.086 29.666 29.762 -0.017 0.000 1.355 49 H HN 0.739 nan 8.280 nan 0.000 0.485 50 E N 0.588 120.786 120.200 -0.003 0.000 2.012 50 E HA -0.135 4.216 4.350 0.001 0.000 0.197 50 E C 2.250 178.763 176.600 -0.146 0.000 1.007 50 E CA 1.366 57.606 56.400 -0.265 0.000 0.816 50 E CB -0.376 28.886 29.700 -0.730 0.000 0.762 50 E HN 0.395 nan 8.360 nan 0.000 0.451 51 I N 0.505 121.047 120.570 -0.048 0.000 2.091 51 I HA -0.420 3.751 4.170 0.001 0.000 0.240 51 I C 2.293 178.577 176.117 0.278 0.000 1.046 51 I CA 1.962 63.427 61.300 0.276 0.000 1.306 51 I CB -0.840 37.338 38.000 0.297 0.000 1.018 51 I HN 0.302 nan 8.210 nan 0.000 0.404 52 T N -0.142 114.511 114.554 0.165 0.000 2.486 52 T HA -0.303 4.047 4.350 0.001 0.000 0.257 52 T C 2.027 176.795 174.700 0.113 0.000 1.175 52 T CA 2.154 64.323 62.100 0.115 0.000 1.207 52 T CB -0.662 68.237 68.868 0.052 0.000 0.864 52 T HN 0.350 nan 8.240 nan 0.000 0.405 53 S N 0.342 116.102 115.700 0.100 0.000 2.406 53 S HA -0.234 4.236 4.470 0.001 0.000 0.242 53 S C 1.669 176.354 174.600 0.142 0.000 1.079 53 S CA 2.104 60.363 58.200 0.099 0.000 1.133 53 S CB -0.716 62.539 63.200 0.091 0.000 1.005 53 S HN 0.431 nan 8.310 nan 0.000 0.443 54 F N 1.908 121.889 119.950 0.051 0.000 2.010 54 F HA -0.069 4.458 4.527 0.001 0.000 0.296 54 F C 2.017 177.861 175.800 0.072 0.000 1.146 54 F CA 1.874 59.928 58.000 0.091 0.000 1.181 54 F CB -1.056 38.066 39.000 0.203 0.000 0.965 54 F HN 0.217 nan 8.300 nan 0.000 0.480 55 L N 0.112 121.280 121.223 -0.091 0.000 2.123 55 L HA -0.341 4.000 4.340 0.001 0.000 0.217 55 L C 2.544 179.289 176.870 -0.209 0.000 1.081 55 L CA 1.628 56.343 54.840 -0.207 0.000 0.772 55 L CB -0.899 41.163 42.059 0.006 0.000 0.890 55 L HN 0.340 nan 8.230 nan 0.000 0.437 56 L N -0.765 120.390 121.223 -0.113 0.000 2.017 56 L HA -0.191 4.149 4.340 0.001 0.000 0.208 56 L C 2.862 179.661 176.870 -0.118 0.000 1.073 56 L CA 1.546 56.330 54.840 -0.093 0.000 0.745 56 L CB -1.064 40.973 42.059 -0.037 0.000 0.894 56 L HN 0.446 nan 8.230 nan 0.000 0.432 57 S N 0.642 116.267 115.700 -0.126 0.000 2.413 57 S HA -0.270 4.200 4.470 0.001 0.000 0.237 57 S C 1.568 176.086 174.600 -0.136 0.000 1.044 57 S CA 1.598 59.732 58.200 -0.110 0.000 1.024 57 S CB -0.478 62.667 63.200 -0.092 0.000 0.829 57 S HN 0.511 nan 8.310 nan 0.000 0.475 58 K N 0.009 120.287 120.400 -0.204 0.000 2.437 58 K HA 0.407 4.727 4.320 0.001 0.000 0.205 58 K C 0.487 177.009 176.600 -0.131 0.000 1.026 58 K CA 0.015 56.203 56.287 -0.165 0.000 1.153 58 K CB 0.185 32.556 32.500 -0.214 0.000 0.863 58 K HN 0.436 nan 8.250 nan 0.000 0.502 59 M N -0.177 119.350 119.600 -0.123 0.000 2.511 59 M HA 0.111 4.592 4.480 0.001 0.000 0.387 59 M C 0.277 176.530 176.300 -0.079 0.000 1.112 59 M CA 0.146 55.379 55.300 -0.112 0.000 0.921 59 M CB 0.833 33.346 32.600 -0.145 0.000 1.501 59 M HN 0.094 nan 8.290 nan 0.000 0.538 60 E N 1.056 121.216 120.200 -0.067 0.000 2.333 60 E HA -0.086 4.265 4.350 0.001 0.000 0.198 60 E C 1.073 177.648 176.600 -0.041 0.000 1.007 60 E CA 0.685 57.053 56.400 -0.052 0.000 0.845 60 E CB 0.068 29.741 29.700 -0.046 0.000 0.766 60 E HN 0.487 nan 8.360 nan 0.000 0.507 61 N N 0.302 118.982 118.700 -0.033 0.000 2.205 61 N HA 0.044 4.784 4.740 0.001 0.000 0.201 61 N C -0.636 174.876 175.510 0.002 0.000 1.128 61 N CA 0.111 53.151 53.050 -0.017 0.000 0.867 61 N CB 1.316 39.797 38.487 -0.011 0.000 0.996 61 N HN -0.089 nan 8.380 nan 0.000 0.503 62 V N 2.297 122.209 119.914 -0.003 0.000 2.383 62 V HA 0.119 4.239 4.120 0.001 0.000 0.275 62 V C 0.255 176.384 176.094 0.059 0.000 1.036 62 V CA -0.833 61.494 62.300 0.044 0.000 0.889 62 V CB 1.277 33.077 31.823 -0.037 0.000 0.985 62 V HN 0.124 nan 8.190 nan 0.000 0.459 63 N N 4.822 123.590 118.700 0.114 0.000 2.420 63 N HA 0.175 4.915 4.740 0.001 0.000 0.262 63 N C 0.963 176.560 175.510 0.145 0.000 1.144 63 N CA 0.079 53.172 53.050 0.072 0.000 0.952 63 N CB 0.912 39.419 38.487 0.035 0.000 1.081 63 N HN 0.626 nan 8.380 nan 0.000 0.480 64 L N 2.133 123.397 121.223 0.069 0.000 2.043 64 L HA -0.227 4.114 4.340 0.001 0.000 0.212 64 L C 1.127 178.068 176.870 0.119 0.000 1.075 64 L CA 1.295 56.190 54.840 0.092 0.000 0.752 64 L CB -0.282 41.783 42.059 0.011 0.000 0.891 64 L HN 0.525 nan 8.230 nan 0.000 0.432 65 D N 0.032 120.458 120.400 0.043 0.000 2.228 65 D HA -0.190 4.451 4.640 0.001 0.000 0.203 65 D C 1.439 177.734 176.300 -0.008 0.000 0.988 65 D CA 1.171 55.184 54.000 0.022 0.000 0.864 65 D CB -0.302 40.489 40.800 -0.015 0.000 0.928 65 D HN 0.356 nan 8.370 nan 0.000 0.469 66 D N -0.837 119.530 120.400 -0.055 0.000 2.352 66 D HA -0.071 4.570 4.640 0.001 0.000 0.232 66 D C -0.113 175.787 176.300 -0.668 0.000 1.055 66 D CA 0.276 54.090 54.000 -0.311 0.000 0.891 66 D CB -0.041 40.533 40.800 -0.377 0.000 0.897 66 D HN 0.359 nan 8.370 nan 0.000 0.529 67 Y N 0.562 120.877 120.300 0.024 0.000 2.562 67 Y HA 0.256 4.806 4.550 0.001 0.000 0.363 67 Y C -2.289 173.683 175.900 0.120 0.000 0.991 67 Y CA -2.047 56.082 58.100 0.049 0.000 1.121 67 Y CB 1.328 39.785 38.460 -0.005 0.000 1.159 67 Y HN -0.127 nan 8.280 nan 0.000 0.651 68 P HA 0.156 nan 4.420 nan 0.000 0.294 68 P C -0.474 176.936 177.300 0.184 0.000 1.294 68 P CA -0.331 62.898 63.100 0.215 0.000 0.827 68 P CB 2.112 33.881 31.700 0.114 0.000 0.992 69 D N 1.991 122.484 120.400 0.156 0.000 2.356 69 D HA -0.015 4.626 4.640 0.001 0.000 0.258 69 D C 0.344 176.622 176.300 -0.037 0.000 1.279 69 D CA -0.089 53.858 54.000 -0.088 0.000 1.016 69 D CB -0.305 40.258 40.800 -0.396 0.000 1.107 69 D HN 0.138 nan 8.370 nan 0.000 0.544 70 D N -1.532 118.814 120.400 -0.090 0.000 2.411 70 D HA -0.043 4.598 4.640 0.001 0.000 0.226 70 D C 0.353 176.639 176.300 -0.022 0.000 0.988 70 D CA 0.822 54.790 54.000 -0.052 0.000 0.938 70 D CB -0.095 40.663 40.800 -0.069 0.000 0.883 70 D HN 0.187 nan 8.370 nan 0.000 0.525 71 S N -1.610 114.102 115.700 0.020 0.000 2.846 71 S HA 0.376 4.847 4.470 0.001 0.000 0.249 71 S C 1.373 176.105 174.600 0.220 0.000 1.028 71 S CA -0.003 58.269 58.200 0.121 0.000 1.043 71 S CB 1.242 64.501 63.200 0.097 0.000 0.990 71 S HN 0.310 nan 8.310 nan 0.000 0.564 72 G N 1.076 109.944 108.800 0.114 0.000 2.168 72 G HA2 -0.271 3.690 3.960 0.001 0.000 0.263 72 G HA3 -0.271 3.690 3.960 0.001 0.000 0.263 72 G C -0.211 174.693 174.900 0.007 0.000 0.977 72 G CA -0.067 45.057 45.100 0.039 0.000 0.659 72 G HN 0.484 nan 8.290 nan 0.000 0.533 73 W N 0.742 121.958 121.300 -0.141 0.000 2.304 73 W HA 0.625 5.286 4.660 0.001 0.000 0.313 73 W C 0.790 177.417 176.519 0.179 0.000 1.323 73 W CA 0.022 57.296 57.345 -0.119 0.000 1.223 73 W CB 0.950 30.337 29.460 -0.122 0.000 1.237 73 W HN 0.023 nan 8.180 nan 0.000 0.535 74 T N 4.789 119.648 114.554 0.509 0.000 2.902 74 T HA 0.202 4.553 4.350 0.001 0.000 0.283 74 T C -1.530 173.289 174.700 0.198 0.000 1.009 74 T CA -1.749 60.564 62.100 0.355 0.000 1.051 74 T CB 1.467 70.531 68.868 0.326 0.000 0.999 74 T HN 0.096 nan 8.240 nan 0.000 0.474 75 P HA -0.077 nan 4.420 nan 0.000 0.221 75 P C 0.778 178.111 177.300 0.055 0.000 1.141 75 P CA 0.719 63.732 63.100 -0.144 0.000 0.794 75 P CB 0.050 31.587 31.700 -0.272 0.000 0.764 76 F N -1.723 118.194 119.950 -0.055 0.000 2.569 76 F HA -0.005 4.523 4.527 0.001 0.000 0.295 76 F C 2.199 177.943 175.800 -0.093 0.000 1.115 76 F CA 0.964 58.913 58.000 -0.085 0.000 1.450 76 F CB -0.257 38.661 39.000 -0.135 0.000 1.107 76 F HN -0.031 nan 8.300 nan 0.000 0.563 77 H N 0.350 119.377 119.070 -0.071 0.000 2.284 77 H HA -0.027 4.530 4.556 0.001 0.000 0.304 77 H C 2.527 177.828 175.328 -0.045 0.000 1.069 77 H CA 2.237 58.174 56.048 -0.184 0.000 1.327 77 H CB -0.528 29.128 29.762 -0.176 0.000 1.387 77 H HN 0.227 nan 8.280 nan 0.000 0.498 78 I N 0.791 121.559 120.570 0.329 0.000 2.248 78 I HA -0.308 3.862 4.170 0.001 0.000 0.248 78 I C 2.815 178.986 176.117 0.090 0.000 1.107 78 I CA 1.052 62.525 61.300 0.289 0.000 1.373 78 I CB -0.446 37.648 38.000 0.156 0.000 1.055 78 I HN 0.173 nan 8.210 nan 0.000 0.418 79 A N 0.238 123.040 122.820 -0.029 0.000 1.883 79 A HA -0.261 4.059 4.320 0.001 0.000 0.217 79 A C 2.445 179.936 177.584 -0.154 0.000 1.186 79 A CA 2.152 54.122 52.037 -0.111 0.000 0.624 79 A CB -1.237 17.669 19.000 -0.156 0.000 0.822 79 A HN 0.570 nan 8.150 nan 0.000 0.444 80 C N -1.061 118.065 119.300 -0.291 0.000 2.435 80 C HA 0.001 4.461 4.460 0.001 0.000 0.279 80 C C 3.306 178.344 174.990 0.080 0.000 1.321 80 C CA 1.139 60.026 59.018 -0.217 0.000 1.752 80 C CB -1.139 26.348 27.740 -0.423 0.000 1.959 80 C HN 0.716 nan 8.230 nan 0.000 0.500 81 S N 0.714 116.497 115.700 0.138 0.000 2.383 81 S HA -0.109 4.362 4.470 0.001 0.000 0.227 81 S C 1.857 176.729 174.600 0.453 0.000 1.026 81 S CA 1.724 60.100 58.200 0.294 0.000 0.981 81 S CB -0.235 63.205 63.200 0.400 0.000 0.818 81 S HN 0.392 nan 8.310 nan 0.000 0.472 82 V N 1.001 121.073 119.914 0.263 0.000 2.295 82 V HA 0.079 4.199 4.120 0.001 0.000 0.246 82 V C 2.096 178.180 176.094 -0.017 0.000 1.049 82 V CA 1.598 64.001 62.300 0.171 0.000 1.024 82 V CB -1.372 30.467 31.823 0.027 0.000 0.648 82 V HN 0.841 nan 8.190 nan 0.000 0.447 83 G N 0.254 108.876 108.800 -0.297 0.000 2.143 83 G HA2 -0.235 3.726 3.960 0.001 0.000 0.175 83 G HA3 -0.235 3.726 3.960 0.001 0.000 0.175 83 G C -0.025 174.478 174.900 -0.663 0.000 1.004 83 G CA 0.091 44.475 45.100 -1.193 0.000 0.671 83 G HN 0.556 nan 8.290 nan 0.000 0.512 84 N N 0.475 118.991 118.700 -0.307 0.000 2.485 84 N HA 0.434 5.174 4.740 0.001 0.000 0.243 84 N C 1.561 177.030 175.510 -0.068 0.000 0.987 84 N CA -0.802 52.147 53.050 -0.169 0.000 0.940 84 N CB 0.644 39.066 38.487 -0.108 0.000 1.122 84 N HN 0.123 nan 8.380 nan 0.000 0.509 85 L N 4.298 125.504 121.223 -0.028 0.000 2.043 85 L HA -0.178 4.163 4.340 0.001 0.000 0.212 85 L C 2.095 179.029 176.870 0.107 0.000 1.075 85 L CA 1.941 56.826 54.840 0.075 0.000 0.752 85 L CB -0.640 41.454 42.059 0.059 0.000 0.891 85 L HN 0.697 nan 8.230 nan 0.000 0.432 86 E N -0.734 119.507 120.200 0.069 0.000 2.000 86 E HA -0.233 4.118 4.350 0.001 0.000 0.199 86 E C 2.054 178.710 176.600 0.093 0.000 1.011 86 E CA 2.411 58.865 56.400 0.089 0.000 0.836 86 E CB -0.287 29.484 29.700 0.118 0.000 0.778 86 E HN 0.305 nan 8.360 nan 0.000 0.462 87 V N 0.755 120.685 119.914 0.026 0.000 2.363 87 V HA -0.318 3.803 4.120 0.001 0.000 0.254 87 V C 2.437 178.574 176.094 0.072 0.000 1.074 87 V CA 1.800 64.087 62.300 -0.022 0.000 1.069 87 V CB -0.559 31.184 31.823 -0.132 0.000 0.659 87 V HN 0.265 nan 8.190 nan 0.000 0.455 88 V N -0.727 119.254 119.914 0.111 0.000 2.283 88 V HA -0.215 3.906 4.120 0.001 0.000 0.243 88 V C 2.394 178.723 176.094 0.392 0.000 1.039 88 V CA 2.013 64.442 62.300 0.216 0.000 1.016 88 V CB -0.625 31.275 31.823 0.128 0.000 0.650 88 V HN 0.507 nan 8.190 nan 0.000 0.449 89 K N 0.278 120.934 120.400 0.427 0.000 2.113 89 K HA -0.177 4.143 4.320 0.001 0.000 0.208 89 K C 2.374 179.161 176.600 0.312 0.000 1.047 89 K CA 1.779 58.354 56.287 0.479 0.000 0.928 89 K CB -0.338 32.307 32.500 0.243 0.000 0.716 89 K HN 0.412 nan 8.250 nan 0.000 0.446 90 S N 1.584 117.410 115.700 0.209 0.000 2.353 90 S HA -0.133 4.337 4.470 0.001 0.000 0.222 90 S C 1.886 176.566 174.600 0.133 0.000 1.035 90 S CA 1.289 59.571 58.200 0.137 0.000 1.025 90 S CB -0.296 62.962 63.200 0.096 0.000 0.902 90 S HN 0.220 nan 8.310 nan 0.000 0.440 91 L N -0.574 120.754 121.223 0.176 0.000 2.376 91 L HA -0.014 4.326 4.340 0.001 0.000 0.219 91 L C 2.219 179.154 176.870 0.108 0.000 1.133 91 L CA 0.856 55.785 54.840 0.150 0.000 0.816 91 L CB -0.401 41.807 42.059 0.249 0.000 0.933 91 L HN 0.281 nan 8.230 nan 0.000 0.449 92 Y N 0.762 121.081 120.300 0.031 0.000 2.205 92 Y HA -0.006 4.544 4.550 0.001 0.000 0.292 92 Y C 0.866 176.752 175.900 -0.022 0.000 1.119 92 Y CA 0.223 58.280 58.100 -0.072 0.000 1.117 92 Y CB 0.016 38.494 38.460 0.030 0.000 1.037 92 Y HN 0.046 nan 8.280 nan 0.000 0.510 93 D N 2.019 122.423 120.400 0.007 0.000 2.429 93 D HA 0.189 4.830 4.640 0.001 0.000 0.253 93 D C -0.744 175.495 176.300 -0.102 0.000 1.294 93 D CA 0.548 54.492 54.000 -0.093 0.000 1.063 93 D CB -0.163 40.652 40.800 0.026 0.000 1.096 93 D HN 0.200 nan 8.370 nan 0.000 0.516 94 R N 2.258 122.649 120.500 -0.181 0.000 2.663 94 R HA 0.213 4.553 4.340 0.001 0.000 0.267 94 R C -1.895 174.316 176.300 -0.149 0.000 1.038 94 R CA -1.536 54.487 56.100 -0.128 0.000 0.886 94 R CB 1.055 31.292 30.300 -0.105 0.000 1.249 94 R HN 0.028 nan 8.270 nan 0.000 0.463 95 P HA -0.230 nan 4.420 nan 0.000 0.216 95 P C -0.271 176.961 177.300 -0.113 0.000 1.151 95 P CA 1.490 64.535 63.100 -0.092 0.000 0.953 95 P CB 0.118 31.779 31.700 -0.065 0.000 0.789 96 L N -0.591 120.568 121.223 -0.107 0.000 2.255 96 L HA 0.205 4.546 4.340 0.001 0.000 0.289 96 L C 0.587 177.360 176.870 -0.162 0.000 1.046 96 L CA 0.173 54.946 54.840 -0.111 0.000 0.816 96 L CB 0.648 42.664 42.059 -0.071 0.000 1.197 96 L HN -0.148 nan 8.230 nan 0.000 0.427 97 K N 4.706 124.974 120.400 -0.220 0.000 2.118 97 K HA 0.486 4.807 4.320 0.001 0.000 0.264 97 K C -2.191 174.283 176.600 -0.210 0.000 1.000 97 K CA -1.607 54.487 56.287 -0.321 0.000 0.929 97 K CB 0.702 32.862 32.500 -0.567 0.000 1.021 97 K HN 0.345 nan 8.250 nan 0.000 0.463 98 P HA 0.015 nan 4.420 nan 0.000 0.277 98 P C -0.951 176.234 177.300 -0.192 0.000 1.240 98 P CA -0.292 62.654 63.100 -0.256 0.000 0.798 98 P CB 0.658 32.062 31.700 -0.493 0.000 0.979 99 D N 1.547 121.870 120.400 -0.128 0.000 2.358 99 D HA 0.036 4.677 4.640 0.001 0.000 0.258 99 D C 1.281 177.528 176.300 -0.089 0.000 1.223 99 D CA -0.061 53.891 54.000 -0.080 0.000 0.886 99 D CB 0.273 41.045 40.800 -0.048 0.000 1.120 99 D HN 0.222 nan 8.370 nan 0.000 0.482 100 L N 3.257 124.432 121.223 -0.080 0.000 2.549 100 L HA -0.069 4.272 4.340 0.001 0.000 0.229 100 L C 0.877 177.728 176.870 -0.031 0.000 1.158 100 L CA 0.495 55.299 54.840 -0.060 0.000 0.842 100 L CB -0.237 41.759 42.059 -0.105 0.000 0.952 100 L HN 0.347 nan 8.230 nan 0.000 0.452 101 N N -0.580 118.106 118.700 -0.024 0.000 2.171 101 N HA 0.038 4.779 4.740 0.001 0.000 0.212 101 N C 0.402 175.919 175.510 0.012 0.000 1.184 101 N CA 0.076 53.125 53.050 -0.000 0.000 0.888 101 N CB 0.490 38.979 38.487 0.003 0.000 1.038 101 N HN 0.188 nan 8.380 nan 0.000 0.517 102 K N 2.118 122.521 120.400 0.004 0.000 2.448 102 K HA 0.082 4.402 4.320 0.001 0.000 0.278 102 K C 0.325 176.986 176.600 0.102 0.000 1.009 102 K CA 0.030 56.340 56.287 0.038 0.000 0.995 102 K CB 0.463 32.986 32.500 0.040 0.000 0.917 102 K HN 0.148 nan 8.250 nan 0.000 0.481 103 I N 0.033 120.636 120.570 0.055 0.000 3.062 103 I HA 0.454 4.625 4.170 0.001 0.000 0.316 103 I C 0.185 176.242 176.117 -0.099 0.000 1.041 103 I CA -0.944 60.351 61.300 -0.010 0.000 1.069 103 I CB 1.703 39.662 38.000 -0.069 0.000 1.300 103 I HN 0.581 nan 8.210 nan 0.000 0.518 104 T N -1.077 113.301 114.554 -0.293 0.000 2.936 104 T HA 0.299 4.650 4.350 0.001 0.000 0.282 104 T C 0.715 175.308 174.700 -0.177 0.000 1.003 104 T CA -0.579 61.307 62.100 -0.357 0.000 1.005 104 T CB 1.097 69.543 68.868 -0.704 0.000 1.097 104 T HN 0.659 nan 8.240 nan 0.000 0.532 105 N N 0.579 119.223 118.700 -0.092 0.000 2.202 105 N HA -0.173 4.567 4.740 0.001 0.000 0.197 105 N C 1.137 176.601 175.510 -0.075 0.000 0.995 105 N CA 1.569 54.587 53.050 -0.054 0.000 0.894 105 N CB -0.459 38.025 38.487 -0.006 0.000 1.010 105 N HN 0.644 nan 8.380 nan 0.000 0.453 106 Q N -1.203 118.546 119.800 -0.085 0.000 2.189 106 Q HA 0.411 4.752 4.340 0.001 0.000 0.221 106 Q C 0.494 176.395 176.000 -0.166 0.000 0.848 106 Q CA 0.171 55.908 55.803 -0.109 0.000 1.007 106 Q CB 0.417 29.142 28.738 -0.021 0.000 1.116 106 Q HN 0.265 nan 8.270 nan 0.000 0.481 107 G N 0.718 109.413 108.800 -0.174 0.000 2.356 107 G HA2 -0.255 3.705 3.960 0.001 0.000 0.296 107 G HA3 -0.255 3.705 3.960 0.001 0.000 0.296 107 G C 0.067 174.809 174.900 -0.263 0.000 1.022 107 G CA 0.555 45.544 45.100 -0.184 0.000 0.961 107 G HN 0.533 nan 8.290 nan 0.000 0.510 108 V N -0.963 118.740 119.914 -0.353 0.000 2.630 108 V HA 0.951 5.072 4.120 0.001 0.000 0.305 108 V C 0.534 176.426 176.094 -0.337 0.000 1.046 108 V CA 0.272 62.226 62.300 -0.577 0.000 0.934 108 V CB 1.861 33.367 31.823 -0.529 0.000 1.003 108 V HN 1.045 nan 8.190 nan 0.000 0.451 109 T N 1.410 115.874 114.554 -0.150 0.000 2.912 109 T HA 0.280 4.631 4.350 0.001 0.000 0.280 109 T C 1.109 175.858 174.700 0.081 0.000 0.989 109 T CA 0.073 62.231 62.100 0.097 0.000 0.995 109 T CB 1.014 69.988 68.868 0.176 0.000 1.077 109 T HN 0.885 nan 8.240 nan 0.000 0.531 110 C N 0.633 119.928 119.300 -0.009 0.000 2.409 110 C HA -0.020 4.441 4.460 0.001 0.000 0.284 110 C C 2.553 177.505 174.990 -0.064 0.000 1.354 110 C CA -0.093 58.860 59.018 -0.110 0.000 1.787 110 C CB -1.767 25.800 27.740 -0.287 0.000 1.900 110 C HN 0.774 nan 8.230 nan 0.000 0.520 111 L N 0.538 121.750 121.223 -0.018 0.000 2.056 111 L HA -0.063 4.277 4.340 0.001 0.000 0.207 111 L C 2.287 179.121 176.870 -0.061 0.000 1.078 111 L CA 1.982 56.782 54.840 -0.066 0.000 0.749 111 L CB -1.388 40.607 42.059 -0.107 0.000 0.901 111 L HN 0.381 nan 8.230 nan 0.000 0.433 112 H N -0.706 118.311 119.070 -0.087 0.000 2.269 112 H HA -0.128 4.429 4.556 0.001 0.000 0.299 112 H C 2.241 177.511 175.328 -0.097 0.000 1.058 112 H CA 2.084 58.083 56.048 -0.082 0.000 1.246 112 H CB -0.709 29.011 29.762 -0.071 0.000 1.376 112 H HN 0.135 nan 8.280 nan 0.000 0.503 113 L N -0.014 121.247 121.223 0.063 0.000 2.058 113 L HA -0.384 3.956 4.340 0.001 0.000 0.226 113 L C 2.672 179.521 176.870 -0.036 0.000 1.089 113 L CA 1.485 56.324 54.840 -0.002 0.000 0.799 113 L CB -0.839 41.189 42.059 -0.051 0.000 0.900 113 L HN 0.436 nan 8.230 nan 0.000 0.442 114 A N -0.437 122.367 122.820 -0.025 0.000 1.835 114 A HA -0.153 4.167 4.320 0.001 0.000 0.215 114 A C 2.277 179.774 177.584 -0.145 0.000 1.199 114 A CA 1.982 54.011 52.037 -0.013 0.000 0.615 114 A CB -0.992 18.022 19.000 0.023 0.000 0.838 114 A HN 0.179 nan 8.150 nan 0.000 0.444 115 V N 0.256 120.101 119.914 -0.114 0.000 2.231 115 V HA -0.275 3.846 4.120 0.001 0.000 0.248 115 V C 2.880 178.867 176.094 -0.179 0.000 1.054 115 V CA 2.278 64.498 62.300 -0.133 0.000 1.015 115 V CB -1.811 29.930 31.823 -0.137 0.000 0.638 115 V HN 0.664 nan 8.190 nan 0.000 0.444 116 G N -0.053 108.654 108.800 -0.155 0.000 2.574 116 G HA2 -0.325 3.635 3.960 0.001 0.000 0.220 116 G HA3 -0.325 3.635 3.960 0.001 0.000 0.220 116 G C 1.557 176.299 174.900 -0.263 0.000 1.173 116 G CA 1.254 46.258 45.100 -0.159 0.000 0.772 116 G HN 0.531 nan 8.290 nan 0.000 0.585 117 K N 0.108 120.246 120.400 -0.437 0.000 2.432 117 K HA 0.073 4.393 4.320 0.001 0.000 0.196 117 K C 0.442 176.453 176.600 -0.982 0.000 1.038 117 K CA 0.581 56.408 56.287 -0.767 0.000 0.986 117 K CB 0.143 31.984 32.500 -1.099 0.000 0.782 117 K HN 0.323 nan 8.250 nan 0.000 0.485 118 K N -0.990 119.042 120.400 -0.614 0.000 3.330 118 K HA -0.132 4.189 4.320 0.001 0.000 0.284 118 K C -1.237 175.369 176.600 0.009 0.000 1.264 118 K CA 0.408 56.531 56.287 -0.273 0.000 0.832 118 K CB -1.967 30.426 32.500 -0.178 0.000 1.394 118 K HN 0.284 nan 8.250 nan 0.000 0.516 119 W N 1.532 122.872 121.300 0.067 0.000 2.072 119 W HA 0.201 4.862 4.660 0.001 0.000 0.413 119 W C 1.445 178.025 176.519 0.101 0.000 0.865 119 W CA -1.376 56.017 57.345 0.079 0.000 1.579 119 W CB -0.169 29.312 29.460 0.036 0.000 1.720 119 W HN 0.140 nan 8.180 nan 0.000 0.301 120 F N 2.094 122.188 119.950 0.241 0.000 2.063 120 F HA -0.365 4.162 4.527 0.001 0.000 0.298 120 F C 2.096 177.975 175.800 0.132 0.000 1.105 120 F CA 2.261 60.343 58.000 0.137 0.000 1.215 120 F CB -0.052 39.010 39.000 0.103 0.000 0.972 120 F HN 0.097 nan 8.300 nan 0.000 0.483 121 E N 0.047 120.391 120.200 0.239 0.000 2.021 121 E HA -0.205 4.146 4.350 0.001 0.000 0.200 121 E C 2.385 179.045 176.600 0.100 0.000 1.015 121 E CA 1.857 58.333 56.400 0.126 0.000 0.824 121 E CB -1.121 28.662 29.700 0.137 0.000 0.762 121 E HN 0.276 nan 8.360 nan 0.000 0.454 122 V N 0.950 120.955 119.914 0.152 0.000 2.231 122 V HA -0.356 3.765 4.120 0.001 0.000 0.250 122 V C 2.239 178.357 176.094 0.039 0.000 1.058 122 V CA 2.281 64.662 62.300 0.135 0.000 1.022 122 V CB -0.971 30.953 31.823 0.168 0.000 0.640 122 V HN 0.223 nan 8.190 nan 0.000 0.445 123 S N -0.611 115.091 115.700 0.003 0.000 2.369 123 S HA -0.412 4.059 4.470 0.001 0.000 0.225 123 S C 2.000 176.506 174.600 -0.157 0.000 1.043 123 S CA 2.368 60.507 58.200 -0.102 0.000 1.074 123 S CB -0.539 62.575 63.200 -0.144 0.000 0.962 123 S HN 0.732 nan 8.310 nan 0.000 0.433 124 Q N 0.514 120.160 119.800 -0.257 0.000 2.030 124 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 124 Q C 1.922 177.912 176.000 -0.016 0.000 0.986 124 Q CA 1.542 57.201 55.803 -0.239 0.000 0.843 124 Q CB -0.383 28.108 28.738 -0.411 0.000 0.904 124 Q HN 0.654 nan 8.270 nan 0.000 0.420 125 F N 0.799 120.662 119.950 -0.146 0.000 2.045 125 F HA -0.362 4.165 4.527 0.001 0.000 0.297 125 F C 1.861 177.583 175.800 -0.130 0.000 1.114 125 F CA 1.444 59.380 58.000 -0.107 0.000 1.207 125 F CB -0.165 38.787 39.000 -0.080 0.000 0.964 125 F HN 0.153 nan 8.300 nan 0.000 0.486 126 L N 0.744 121.889 121.223 -0.129 0.000 1.990 126 L HA -0.326 4.014 4.340 0.001 0.000 0.213 126 L C 2.447 179.232 176.870 -0.142 0.000 1.072 126 L CA 1.845 56.515 54.840 -0.283 0.000 0.755 126 L CB -0.824 41.094 42.059 -0.236 0.000 0.889 126 L HN 0.260 nan 8.230 nan 0.000 0.432 127 I N -0.277 120.234 120.570 -0.097 0.000 2.236 127 I HA -0.337 3.834 4.170 0.001 0.000 0.249 127 I C 2.387 178.479 176.117 -0.041 0.000 1.102 127 I CA 1.521 62.773 61.300 -0.079 0.000 1.365 127 I CB -0.415 37.529 38.000 -0.094 0.000 1.051 127 I HN 0.370 nan 8.210 nan 0.000 0.420 128 E N 0.451 120.652 120.200 0.001 0.000 2.208 128 E HA -0.102 4.248 4.350 0.001 0.000 0.193 128 E C 0.939 177.567 176.600 0.047 0.000 0.988 128 E CA 0.675 57.099 56.400 0.039 0.000 0.828 128 E CB -0.092 29.661 29.700 0.088 0.000 0.763 128 E HN 0.552 nan 8.360 nan 0.000 0.478 129 N N 0.015 118.723 118.700 0.015 0.000 2.320 129 N HA 0.102 4.842 4.740 0.001 0.000 0.237 129 N C 0.430 175.924 175.510 -0.027 0.000 1.129 129 N CA 0.521 53.576 53.050 0.008 0.000 0.854 129 N CB 1.601 40.047 38.487 -0.068 0.000 1.083 129 N HN 0.196 nan 8.380 nan 0.000 0.504 130 G N 1.438 110.221 108.800 -0.028 0.000 2.938 130 G HA2 -0.152 3.808 3.960 0.001 0.000 0.234 130 G HA3 -0.152 3.808 3.960 0.001 0.000 0.234 130 G C -0.483 174.387 174.900 -0.050 0.000 1.707 130 G CA 0.043 45.126 45.100 -0.029 0.000 1.299 130 G HN 0.703 nan 8.290 nan 0.000 0.515 131 A N -0.698 122.084 122.820 -0.063 0.000 1.658 131 A HA 0.289 4.610 4.320 0.001 0.000 0.220 131 A C 0.898 178.451 177.584 -0.053 0.000 1.266 131 A CA 1.952 53.949 52.037 -0.066 0.000 0.697 131 A CB -1.405 17.535 19.000 -0.101 0.000 1.180 131 A HN 2.454 nan 8.150 nan 0.000 0.226 132 S N 1.506 117.189 115.700 -0.030 0.000 2.544 132 S HA 0.214 4.684 4.470 0.001 0.000 0.290 132 S C 1.126 175.695 174.600 -0.050 0.000 1.276 132 S CA 0.255 58.441 58.200 -0.023 0.000 1.075 132 S CB 0.805 64.011 63.200 0.010 0.000 0.849 132 S HN 1.625 nan 8.310 nan 0.000 0.494 133 V N 6.521 126.388 119.914 -0.079 0.000 3.646 133 V HA 0.197 4.317 4.120 0.001 0.000 0.277 133 V C 1.297 177.295 176.094 -0.159 0.000 1.274 133 V CA 0.774 62.994 62.300 -0.134 0.000 1.164 133 V CB -0.672 31.060 31.823 -0.150 0.000 0.926 133 V HN 0.802 nan 8.190 nan 0.000 0.442 134 R N -0.335 120.116 120.500 -0.081 0.000 2.662 134 R HA 0.388 4.729 4.340 0.001 0.000 0.396 134 R C -0.150 176.241 176.300 0.152 0.000 1.096 134 R CA -0.204 55.870 56.100 -0.043 0.000 1.081 134 R CB 0.648 30.942 30.300 -0.010 0.000 1.382 134 R HN 0.330 nan 8.270 nan 0.000 0.580 135 I N 2.301 122.947 120.570 0.127 0.000 2.396 135 I HA 0.088 4.258 4.170 0.001 0.000 0.289 135 I C 0.225 176.510 176.117 0.279 0.000 1.056 135 I CA -0.098 61.320 61.300 0.198 0.000 1.365 135 I CB 0.784 38.885 38.000 0.168 0.000 1.407 135 I HN -0.121 nan 8.210 nan 0.000 0.509 136 K N 5.578 126.120 120.400 0.237 0.000 2.297 136 K HA 0.124 4.445 4.320 0.001 0.000 0.286 136 K C -0.329 176.320 176.600 0.082 0.000 1.053 136 K CA -0.621 55.789 56.287 0.206 0.000 0.940 136 K CB 0.672 33.267 32.500 0.159 0.000 1.019 136 K HN 0.518 nan 8.250 nan 0.000 0.475 137 D N 1.959 122.389 120.400 0.049 0.000 2.388 137 D HA 0.039 4.679 4.640 0.001 0.000 0.254 137 D C 0.135 176.343 176.300 -0.153 0.000 1.111 137 D CA -0.597 53.343 54.000 -0.101 0.000 0.993 137 D CB 0.683 41.377 40.800 -0.177 0.000 1.118 137 D HN 0.220 nan 8.370 nan 0.000 0.502 138 K N -0.454 119.760 120.400 -0.309 0.000 2.703 138 K HA -0.101 4.219 4.320 0.001 0.000 0.198 138 K C -0.165 175.874 176.600 -0.934 0.000 1.017 138 K CA 0.655 56.604 56.287 -0.563 0.000 0.961 138 K CB -0.525 31.581 32.500 -0.657 0.000 0.793 138 K HN 0.364 nan 8.250 nan 0.000 0.489 139 F N -0.222 119.691 119.950 -0.062 0.000 2.859 139 F HA 0.185 4.713 4.527 0.001 0.000 0.324 139 F C 0.005 175.760 175.800 -0.074 0.000 1.158 139 F CA -0.941 57.017 58.000 -0.071 0.000 1.147 139 F CB 0.145 39.091 39.000 -0.089 0.000 1.137 139 F HN -0.021 nan 8.300 nan 0.000 0.516 140 N N 1.217 119.936 118.700 0.031 0.000 2.725 140 N HA -0.223 4.518 4.740 0.001 0.000 0.249 140 N C -0.369 175.184 175.510 0.071 0.000 1.103 140 N CA 0.719 53.802 53.050 0.055 0.000 0.707 140 N CB -1.261 37.251 38.487 0.041 0.000 1.043 140 N HN 0.503 nan 8.380 nan 0.000 0.553 141 Q N 0.264 120.106 119.800 0.070 0.000 2.271 141 Q HA 0.644 4.984 4.340 0.001 0.000 0.258 141 Q C 0.635 176.830 176.000 0.325 0.000 0.936 141 Q CA -0.553 55.260 55.803 0.018 0.000 0.909 141 Q CB 1.645 30.364 28.738 -0.033 0.000 1.253 141 Q HN 0.430 nan 8.270 nan 0.000 0.440 142 I N -1.011 119.814 120.570 0.424 0.000 2.863 142 I HA 0.432 4.603 4.170 0.001 0.000 0.311 142 I C -2.115 173.934 176.117 -0.113 0.000 1.026 142 I CA -3.011 58.383 61.300 0.157 0.000 1.077 142 I CB 1.094 39.133 38.000 0.065 0.000 1.262 142 I HN 0.283 nan 8.210 nan 0.000 0.461 143 P HA -0.233 nan 4.420 nan 0.000 0.218 143 P C 1.702 178.869 177.300 -0.223 0.000 1.152 143 P CA 1.259 64.091 63.100 -0.448 0.000 0.857 143 P CB 0.101 31.530 31.700 -0.452 0.000 0.787 144 L N -1.845 119.248 121.223 -0.217 0.000 2.191 144 L HA -0.180 4.160 4.340 0.001 0.000 0.212 144 L C 2.124 178.888 176.870 -0.176 0.000 1.103 144 L CA 1.923 56.632 54.840 -0.218 0.000 0.769 144 L CB -1.056 40.829 42.059 -0.290 0.000 0.908 144 L HN 0.049 nan 8.230 nan 0.000 0.438 145 H N -1.208 117.799 119.070 -0.106 0.000 2.353 145 H HA -0.084 4.472 4.556 0.001 0.000 0.300 145 H C 2.416 177.646 175.328 -0.162 0.000 1.090 145 H CA 1.873 57.868 56.048 -0.088 0.000 1.327 145 H CB 0.094 29.811 29.762 -0.076 0.000 1.383 145 H HN 0.236 nan 8.280 nan 0.000 0.508 146 R N 0.025 120.513 120.500 -0.019 0.000 2.070 146 R HA -0.094 4.246 4.340 0.001 0.000 0.232 146 R C 2.583 178.824 176.300 -0.097 0.000 1.138 146 R CA 1.048 57.105 56.100 -0.072 0.000 0.936 146 R CB -0.378 29.887 30.300 -0.059 0.000 0.839 146 R HN 0.305 nan 8.270 nan 0.000 0.429 147 A N 1.002 123.756 122.820 -0.110 0.000 1.927 147 A HA -0.244 4.077 4.320 0.001 0.000 0.220 147 A C 2.313 179.829 177.584 -0.114 0.000 1.185 147 A CA 2.129 54.099 52.037 -0.113 0.000 0.639 147 A CB -0.790 18.141 19.000 -0.117 0.000 0.820 147 A HN 0.492 nan 8.150 nan 0.000 0.451 148 A N -1.355 121.411 122.820 -0.091 0.000 1.897 148 A HA -0.018 4.303 4.320 0.001 0.000 0.215 148 A C 2.436 179.970 177.584 -0.083 0.000 1.181 148 A CA 1.934 53.933 52.037 -0.063 0.000 0.620 148 A CB -1.013 17.987 19.000 -0.001 0.000 0.821 148 A HN 0.549 nan 8.150 nan 0.000 0.443 149 S N -0.308 115.372 115.700 -0.032 0.000 2.368 149 S HA -0.210 4.260 4.470 0.001 0.000 0.226 149 S C 2.089 176.592 174.600 -0.161 0.000 1.044 149 S CA 2.589 60.788 58.200 -0.001 0.000 1.062 149 S CB -0.789 62.389 63.200 -0.037 0.000 0.931 149 S HN 1.010 nan 8.310 nan 0.000 0.440 150 V N -1.657 118.133 119.914 -0.208 0.000 2.379 150 V HA 0.358 4.478 4.120 0.001 0.000 0.245 150 V C 1.725 177.455 176.094 -0.608 0.000 1.044 150 V CA 1.456 63.596 62.300 -0.267 0.000 1.036 150 V CB -1.405 30.324 31.823 -0.156 0.000 0.664 150 V HN 0.935 nan 8.190 nan 0.000 0.453 151 G N 0.951 109.474 108.800 -0.462 0.000 2.131 151 G HA2 -0.185 3.775 3.960 0.001 0.000 0.201 151 G HA3 -0.185 3.775 3.960 0.001 0.000 0.201 151 G C 0.267 175.099 174.900 -0.112 0.000 1.000 151 G CA 0.390 45.241 45.100 -0.415 0.000 0.680 151 G HN 1.662 nan 8.290 nan 0.000 0.514 152 S N 1.256 116.906 115.700 -0.082 0.000 2.423 152 S HA 0.506 4.976 4.470 0.001 0.000 0.302 152 S C 1.907 176.512 174.600 0.009 0.000 1.143 152 S CA -0.467 57.725 58.200 -0.014 0.000 1.080 152 S CB 0.652 63.849 63.200 -0.004 0.000 1.081 152 S HN 0.319 nan 8.310 nan 0.000 0.522 153 L N 3.393 124.636 121.223 0.033 0.000 2.043 153 L HA -0.160 4.180 4.340 0.001 0.000 0.212 153 L C 2.577 179.480 176.870 0.055 0.000 1.075 153 L CA 2.072 56.944 54.840 0.054 0.000 0.752 153 L CB -1.801 40.302 42.059 0.074 0.000 0.891 153 L HN 0.782 nan 8.230 nan 0.000 0.432 154 K N -0.130 120.295 120.400 0.042 0.000 2.059 154 K HA -0.221 4.099 4.320 0.001 0.000 0.212 154 K C 1.983 178.708 176.600 0.208 0.000 1.050 154 K CA 1.421 57.738 56.287 0.050 0.000 0.927 154 K CB 0.032 32.491 32.500 -0.068 0.000 0.714 154 K HN 0.169 nan 8.250 nan 0.000 0.447 155 L N 0.781 122.104 121.223 0.166 0.000 2.341 155 L HA 0.014 4.355 4.340 0.001 0.000 0.214 155 L C 2.142 179.006 176.870 -0.010 0.000 1.115 155 L CA 0.984 55.901 54.840 0.128 0.000 0.820 155 L CB -0.584 41.515 42.059 0.065 0.000 0.944 155 L HN 0.304 nan 8.230 nan 0.000 0.452 156 I N 0.550 121.098 120.570 -0.036 0.000 2.252 156 I HA -0.279 3.892 4.170 0.001 0.000 0.245 156 I C 2.333 178.301 176.117 -0.249 0.000 1.102 156 I CA 1.217 62.434 61.300 -0.139 0.000 1.385 156 I CB -0.063 37.888 38.000 -0.082 0.000 1.064 156 I HN 0.355 nan 8.210 nan 0.000 0.414 157 E N 0.916 121.067 120.200 -0.083 0.000 2.418 157 E HA -0.196 4.154 4.350 0.001 0.000 0.197 157 E C 2.009 178.604 176.600 -0.007 0.000 1.026 157 E CA 0.683 57.075 56.400 -0.013 0.000 0.862 157 E CB -0.047 29.760 29.700 0.178 0.000 0.799 157 E HN 0.367 nan 8.360 nan 0.000 0.518 158 L N 0.295 121.511 121.223 -0.012 0.000 2.200 158 L HA 0.159 4.499 4.340 0.001 0.000 0.200 158 L C 1.988 178.793 176.870 -0.108 0.000 1.072 158 L CA 1.071 55.903 54.840 -0.013 0.000 0.787 158 L CB -0.244 41.817 42.059 0.002 0.000 0.957 158 L HN 0.168 nan 8.230 nan 0.000 0.459 159 L N -1.028 120.098 121.223 -0.162 0.000 1.994 159 L HA -0.263 4.077 4.340 0.001 0.000 0.208 159 L C 2.604 179.334 176.870 -0.233 0.000 1.071 159 L CA 1.723 56.444 54.840 -0.198 0.000 0.745 159 L CB -0.839 41.087 42.059 -0.222 0.000 0.892 159 L HN 0.352 nan 8.230 nan 0.000 0.431 160 C N -0.355 118.727 119.300 -0.363 0.000 2.446 160 C HA -0.036 4.425 4.460 0.001 0.000 0.277 160 C C 2.611 177.475 174.990 -0.209 0.000 1.275 160 C CA 0.395 59.144 59.018 -0.448 0.000 1.727 160 C CB -1.700 25.391 27.740 -1.082 0.000 2.010 160 C HN 0.681 nan 8.230 nan 0.000 0.486 161 G N 0.154 108.867 108.800 -0.145 0.000 2.630 161 G HA2 -0.047 3.913 3.960 0.001 0.000 0.195 161 G HA3 -0.047 3.913 3.960 0.001 0.000 0.195 161 G C 1.408 176.334 174.900 0.044 0.000 1.493 161 G CA 0.425 45.603 45.100 0.129 0.000 0.890 161 G HN 0.449 nan 8.290 nan 0.000 0.475 162 L N 0.584 121.825 121.223 0.029 0.000 2.010 162 L HA -0.129 4.211 4.340 0.001 0.000 0.219 162 L C 2.537 179.395 176.870 -0.020 0.000 1.077 162 L CA 2.059 56.903 54.840 0.008 0.000 0.773 162 L CB -0.609 41.450 42.059 0.000 0.000 0.892 162 L HN 0.386 nan 8.230 nan 0.000 0.436 163 G N -0.950 107.817 108.800 -0.054 0.000 3.155 163 G HA2 -0.113 3.847 3.960 0.001 0.000 0.213 163 G HA3 -0.113 3.847 3.960 0.001 0.000 0.213 163 G C 0.526 175.379 174.900 -0.078 0.000 1.196 163 G CA -0.189 44.868 45.100 -0.073 0.000 0.846 163 G HN 0.342 nan 8.290 nan 0.000 0.516 164 K N 0.693 121.062 120.400 -0.052 0.000 3.985 164 K HA -0.196 4.125 4.320 0.001 0.000 0.274 164 K C 0.785 177.327 176.600 -0.097 0.000 0.799 164 K CA 0.530 56.790 56.287 -0.044 0.000 0.661 164 K CB -1.357 31.133 32.500 -0.016 0.000 1.778 164 K HN 0.369 nan 8.250 nan 0.000 0.429 165 S N 0.199 115.806 115.700 -0.156 0.000 2.580 165 S HA 0.656 5.126 4.470 0.001 0.000 0.274 165 S C 0.292 174.718 174.600 -0.289 0.000 1.329 165 S CA -0.337 57.716 58.200 -0.246 0.000 1.036 165 S CB 0.766 63.795 63.200 -0.285 0.000 0.919 165 S HN 0.489 nan 8.310 nan 0.000 0.515 166 A N 2.519 125.056 122.820 -0.473 0.000 2.371 166 A HA 0.490 4.810 4.320 0.001 0.000 0.257 166 A C 1.031 178.293 177.584 -0.538 0.000 1.089 166 A CA -0.074 51.631 52.037 -0.553 0.000 0.794 166 A CB 0.324 18.654 19.000 -1.116 0.000 1.029 166 A HN 1.669 nan 8.150 nan 0.000 0.488 167 V N -1.257 118.466 119.914 -0.318 0.000 3.548 167 V HA 0.224 4.344 4.120 0.001 0.000 0.279 167 V C 0.544 176.571 176.094 -0.111 0.000 1.446 167 V CA 0.875 63.042 62.300 -0.221 0.000 1.023 167 V CB -0.671 31.093 31.823 -0.098 0.000 0.820 167 V HN 0.701 nan 8.190 nan 0.000 0.438 168 N N -0.131 118.567 118.700 -0.003 0.000 2.235 168 N HA 0.206 4.946 4.740 0.001 0.000 0.209 168 N C -0.379 175.310 175.510 0.297 0.000 1.122 168 N CA -0.352 52.775 53.050 0.128 0.000 0.845 168 N CB 0.113 38.683 38.487 0.137 0.000 1.004 168 N HN 0.529 nan 8.380 nan 0.000 0.499 169 W N 1.897 123.212 121.300 0.025 0.000 2.190 169 W HA 0.274 4.934 4.660 0.001 0.000 0.330 169 W C 0.348 176.965 176.519 0.164 0.000 1.299 169 W CA -0.873 56.524 57.345 0.087 0.000 1.215 169 W CB 0.052 29.587 29.460 0.125 0.000 1.147 169 W HN -0.007 nan 8.180 nan 0.000 0.563 170 Q N 2.088 122.084 119.800 0.327 0.000 2.331 170 Q HA 0.168 4.509 4.340 0.001 0.000 0.267 170 Q C 0.114 176.225 176.000 0.185 0.000 1.006 170 Q CA -0.892 55.058 55.803 0.245 0.000 0.818 170 Q CB 1.838 30.630 28.738 0.090 0.000 1.276 170 Q HN 0.423 nan 8.270 nan 0.000 0.450 171 D N 1.747 122.233 120.400 0.143 0.000 2.174 171 D HA -0.079 4.561 4.640 0.001 0.000 0.245 171 D C 0.842 177.181 176.300 0.066 0.000 1.301 171 D CA -0.204 53.812 54.000 0.028 0.000 0.959 171 D CB 0.708 41.474 40.800 -0.057 0.000 1.231 171 D HN 0.143 nan 8.370 nan 0.000 0.535 172 K N -0.872 119.571 120.400 0.072 0.000 2.002 172 K HA -0.202 4.119 4.320 0.001 0.000 0.209 172 K C 1.940 178.565 176.600 0.041 0.000 1.048 172 K CA 1.339 57.669 56.287 0.071 0.000 0.930 172 K CB -0.640 31.947 32.500 0.144 0.000 0.714 172 K HN 0.602 nan 8.250 nan 0.000 0.438 173 Q N 0.186 119.976 119.800 -0.017 0.000 2.515 173 Q HA -0.094 4.247 4.340 0.001 0.000 0.215 173 Q C 0.062 176.110 176.000 0.079 0.000 0.983 173 Q CA 0.820 56.571 55.803 -0.086 0.000 0.905 173 Q CB -0.139 28.358 28.738 -0.401 0.000 0.961 173 Q HN 0.531 nan 8.270 nan 0.000 0.503 174 G N 0.304 109.177 108.800 0.123 0.000 2.248 174 G HA2 -0.213 3.748 3.960 0.001 0.000 0.263 174 G HA3 -0.213 3.748 3.960 0.001 0.000 0.263 174 G C -1.006 174.018 174.900 0.208 0.000 1.082 174 G CA 0.133 45.331 45.100 0.164 0.000 0.863 174 G HN 0.238 nan 8.290 nan 0.000 0.495 175 W N 1.057 122.251 121.300 -0.177 0.000 2.475 175 W HA 0.648 5.309 4.660 0.001 0.000 0.317 175 W C 1.074 177.505 176.519 -0.147 0.000 1.046 175 W CA -0.375 56.722 57.345 -0.413 0.000 1.215 175 W CB 1.076 30.391 29.460 -0.242 0.000 1.335 175 W HN 0.445 nan 8.180 nan 0.000 0.471 176 T N 0.784 115.155 114.554 -0.305 0.000 2.816 176 T HA 0.234 4.585 4.350 0.001 0.000 0.282 176 T C -1.831 172.948 174.700 0.132 0.000 0.993 176 T CA -1.442 60.660 62.100 0.004 0.000 0.994 176 T CB 1.167 69.972 68.868 -0.106 0.000 1.025 176 T HN 0.079 nan 8.240 nan 0.000 0.529 177 P HA -0.036 nan 4.420 nan 0.000 0.221 177 P C 1.498 178.868 177.300 0.116 0.000 1.145 177 P CA 0.244 63.312 63.100 -0.052 0.000 0.795 177 P CB -0.039 31.493 31.700 -0.280 0.000 0.775 178 L N -1.626 119.652 121.223 0.092 0.000 2.027 178 L HA -0.080 4.261 4.340 0.001 0.000 0.206 178 L C 2.149 179.072 176.870 0.089 0.000 1.074 178 L CA 1.664 56.564 54.840 0.100 0.000 0.745 178 L CB -1.292 40.852 42.059 0.143 0.000 0.898 178 L HN -0.093 nan 8.230 nan 0.000 0.433 179 F N -0.675 119.110 119.950 -0.275 0.000 2.025 179 F HA -0.359 4.169 4.527 0.001 0.000 0.297 179 F C 2.706 178.228 175.800 -0.464 0.000 1.132 179 F CA 1.351 58.940 58.000 -0.686 0.000 1.191 179 F CB -0.626 37.526 39.000 -1.412 0.000 0.963 179 F HN 0.252 nan 8.300 nan 0.000 0.481 180 H N -0.002 119.237 119.070 0.282 0.000 2.267 180 H HA -0.207 4.350 4.556 0.001 0.000 0.291 180 H C 1.964 177.405 175.328 0.188 0.000 1.094 180 H CA 1.506 57.795 56.048 0.401 0.000 1.227 180 H CB -0.947 29.050 29.762 0.391 0.000 1.351 180 H HN 0.241 nan 8.280 nan 0.000 0.483 181 A N 0.382 123.335 122.820 0.221 0.000 2.233 181 A HA 0.187 4.507 4.320 0.001 0.000 0.230 181 A C 1.812 179.453 177.584 0.094 0.000 1.347 181 A CA 0.372 52.492 52.037 0.138 0.000 1.087 181 A CB -0.554 18.492 19.000 0.077 0.000 0.871 181 A HN 0.362 nan 8.150 nan 0.000 0.519 182 L N -3.287 117.952 121.223 0.026 0.000 3.122 182 L HA 0.148 4.489 4.340 0.001 0.000 0.296 182 L C 2.369 179.195 176.870 -0.073 0.000 1.040 182 L CA 0.872 55.645 54.840 -0.112 0.000 1.164 182 L CB -0.286 41.561 42.059 -0.353 0.000 1.990 182 L HN 0.331 nan 8.230 nan 0.000 0.579 183 A N 0.115 122.924 122.820 -0.018 0.000 1.968 183 A HA -0.098 4.222 4.320 0.001 0.000 0.217 183 A C 1.684 179.347 177.584 0.132 0.000 1.169 183 A CA 1.194 53.275 52.037 0.072 0.000 0.638 183 A CB -0.156 19.025 19.000 0.302 0.000 0.812 183 A HN 0.389 nan 8.150 nan 0.000 0.446 184 E N -0.801 119.522 120.200 0.205 0.000 2.479 184 E HA 0.225 4.575 4.350 0.001 0.000 0.193 184 E C 0.696 177.368 176.600 0.121 0.000 1.049 184 E CA 0.227 56.767 56.400 0.234 0.000 0.870 184 E CB -0.136 29.783 29.700 0.365 0.000 0.944 184 E HN 0.672 nan 8.360 nan 0.000 0.492 185 G N 2.561 111.401 108.800 0.066 0.000 2.350 185 G HA2 -0.262 3.699 3.960 0.001 0.000 0.298 185 G HA3 -0.262 3.699 3.960 0.001 0.000 0.298 185 G C -0.363 174.412 174.900 -0.207 0.000 1.037 185 G CA 0.241 45.298 45.100 -0.072 0.000 1.074 185 G HN 0.400 nan 8.290 nan 0.000 0.511 186 H N -0.232 118.844 119.070 0.009 0.000 2.540 186 H HA 0.430 4.986 4.556 0.001 0.000 0.264 186 H C 2.056 177.426 175.328 0.071 0.000 1.427 186 H CA 0.237 56.302 56.048 0.029 0.000 1.103 186 H CB 0.294 30.077 29.762 0.036 0.000 1.572 186 H HN 0.410 nan 8.280 nan 0.000 0.511 187 G N 1.516 110.401 108.800 0.142 0.000 2.830 187 G HA2 -0.492 3.469 3.960 0.001 0.000 0.230 187 G HA3 -0.492 3.469 3.960 0.001 0.000 0.230 187 G C 1.633 176.774 174.900 0.401 0.000 1.172 187 G CA 1.655 46.950 45.100 0.325 0.000 0.764 187 G HN 0.642 nan 8.290 nan 0.000 0.640 188 D N 1.449 122.075 120.400 0.377 0.000 2.133 188 D HA -0.120 4.520 4.640 0.001 0.000 0.195 188 D C 2.582 179.025 176.300 0.239 0.000 0.997 188 D CA 1.883 56.081 54.000 0.330 0.000 0.840 188 D CB -0.942 39.987 40.800 0.214 0.000 0.947 188 D HN 0.486 nan 8.370 nan 0.000 0.452 189 A N 1.642 124.590 122.820 0.213 0.000 1.873 189 A HA 0.127 4.448 4.320 0.001 0.000 0.215 189 A C 2.585 180.269 177.584 0.167 0.000 1.186 189 A CA 2.552 54.689 52.037 0.167 0.000 0.616 189 A CB -1.018 18.070 19.000 0.147 0.000 0.823 189 A HN 0.374 nan 8.150 nan 0.000 0.442 190 A N 0.140 123.064 122.820 0.172 0.000 1.859 190 A HA -0.131 4.190 4.320 0.001 0.000 0.217 190 A C 2.421 180.175 177.584 0.283 0.000 1.198 190 A CA 3.085 55.208 52.037 0.142 0.000 0.629 190 A CB -1.576 17.408 19.000 -0.026 0.000 0.830 190 A HN 1.276 nan 8.150 nan 0.000 0.446 191 V N -1.609 118.511 119.914 0.344 0.000 2.332 191 V HA -0.244 3.876 4.120 0.001 0.000 0.248 191 V C 2.318 178.534 176.094 0.203 0.000 1.055 191 V CA 2.258 64.727 62.300 0.281 0.000 1.038 191 V CB -1.199 30.711 31.823 0.145 0.000 0.651 191 V HN 0.414 nan 8.190 nan 0.000 0.450 192 L N 0.085 121.426 121.223 0.196 0.000 2.089 192 L HA -0.152 4.188 4.340 0.001 0.000 0.213 192 L C 2.243 179.271 176.870 0.264 0.000 1.079 192 L CA 2.123 57.084 54.840 0.202 0.000 0.758 192 L CB -0.660 41.528 42.059 0.215 0.000 0.891 192 L HN 0.409 nan 8.230 nan 0.000 0.433 193 L N -2.123 119.247 121.223 0.244 0.000 1.925 193 L HA -0.232 4.108 4.340 0.001 0.000 0.215 193 L C 2.377 179.385 176.870 0.229 0.000 1.082 193 L CA 1.605 56.590 54.840 0.242 0.000 0.764 193 L CB -1.213 40.948 42.059 0.170 0.000 0.887 193 L HN 0.047 nan 8.230 nan 0.000 0.432 194 V N 0.079 120.137 119.914 0.241 0.000 2.226 194 V HA -0.418 3.702 4.120 0.001 0.000 0.254 194 V C 2.557 178.731 176.094 0.134 0.000 1.065 194 V CA 2.516 64.957 62.300 0.234 0.000 1.039 194 V CB -0.720 31.314 31.823 0.351 0.000 0.653 194 V HN 0.587 nan 8.190 nan 0.000 0.450 195 E N -0.177 120.086 120.200 0.105 0.000 2.017 195 E HA -0.274 4.076 4.350 0.001 0.000 0.193 195 E C 2.351 178.935 176.600 -0.027 0.000 0.997 195 E CA 1.878 58.296 56.400 0.030 0.000 0.804 195 E CB -0.118 29.590 29.700 0.014 0.000 0.757 195 E HN 0.579 nan 8.360 nan 0.000 0.448 196 K N -1.070 119.296 120.400 -0.058 0.000 2.211 196 K HA -0.044 4.276 4.320 0.001 0.000 0.201 196 K C 0.340 176.637 176.600 -0.505 0.000 1.052 196 K CA 0.504 56.615 56.287 -0.294 0.000 0.973 196 K CB 0.265 32.527 32.500 -0.397 0.000 0.766 196 K HN 0.132 nan 8.250 nan 0.000 0.466 197 Y N 0.567 120.879 120.300 0.021 0.000 2.736 197 Y HA 0.312 4.862 4.550 0.001 0.000 0.293 197 Y C 0.219 176.126 175.900 0.011 0.000 1.062 197 Y CA -0.533 57.571 58.100 0.007 0.000 1.247 197 Y CB 0.856 39.314 38.460 -0.004 0.000 1.200 197 Y HN 0.120 nan 8.280 nan 0.000 0.552 198 G N 1.739 110.586 108.800 0.079 0.000 2.130 198 G HA2 -0.055 3.905 3.960 0.001 0.000 0.234 198 G HA3 -0.055 3.905 3.960 0.001 0.000 0.234 198 G C 0.115 175.066 174.900 0.085 0.000 0.562 198 G CA 0.504 45.642 45.100 0.063 0.000 1.039 198 G HN 0.658 nan 8.290 nan 0.000 0.378 199 A N 2.762 125.653 122.820 0.119 0.000 2.271 199 A HA 0.675 4.995 4.320 0.001 0.000 0.317 199 A C 0.467 178.129 177.584 0.130 0.000 1.245 199 A CA -0.624 51.487 52.037 0.125 0.000 0.857 199 A CB 0.757 19.851 19.000 0.157 0.000 1.175 199 A HN 0.679 nan 8.150 nan 0.000 0.512 200 E N 0.822 121.070 120.200 0.080 0.000 2.398 200 E HA 0.170 4.521 4.350 0.001 0.000 0.263 200 E C -0.539 176.155 176.600 0.157 0.000 1.046 200 E CA 0.371 56.787 56.400 0.025 0.000 0.908 200 E CB 0.360 30.072 29.700 0.021 0.000 0.963 200 E HN 0.786 nan 8.360 nan 0.000 0.431 201 Y N -0.183 120.202 120.300 0.143 0.000 2.717 201 Y HA 0.272 4.822 4.550 0.001 0.000 0.250 201 Y C 0.110 176.113 175.900 0.173 0.000 1.149 201 Y CA -0.703 57.518 58.100 0.201 0.000 1.211 201 Y CB -0.273 38.367 38.460 0.299 0.000 1.289 201 Y HN 0.378 nan 8.280 nan 0.000 0.552 202 D N -0.087 120.439 120.400 0.209 0.000 2.349 202 D HA 0.125 4.765 4.640 0.001 0.000 0.214 202 D C 0.304 176.708 176.300 0.174 0.000 1.063 202 D CA 0.131 54.244 54.000 0.189 0.000 0.847 202 D CB 0.261 41.093 40.800 0.053 0.000 0.933 202 D HN 0.164 nan 8.370 nan 0.000 0.513 203 L N 0.932 122.273 121.223 0.197 0.000 2.468 203 L HA 0.353 4.693 4.340 0.001 0.000 0.253 203 L C 0.554 177.590 176.870 0.278 0.000 1.237 203 L CA -0.650 54.296 54.840 0.177 0.000 0.823 203 L CB 0.635 42.765 42.059 0.118 0.000 1.124 203 L HN 0.146 nan 8.230 nan 0.000 0.504 204 V N -2.329 117.728 119.914 0.237 0.000 2.925 204 V HA 0.658 4.779 4.120 0.001 0.000 0.311 204 V C -0.830 175.438 176.094 0.291 0.000 1.104 204 V CA -1.089 61.398 62.300 0.312 0.000 0.954 204 V CB 1.790 33.724 31.823 0.184 0.000 1.022 204 V HN 0.815 nan 8.190 nan 0.000 0.427 205 D N 2.185 122.859 120.400 0.458 0.000 2.393 205 D HA 0.071 4.711 4.640 0.001 0.000 0.246 205 D C 0.289 176.745 176.300 0.260 0.000 1.275 205 D CA -0.368 53.881 54.000 0.415 0.000 0.979 205 D CB -0.060 41.196 40.800 0.759 0.000 1.101 205 D HN 0.706 nan 8.370 nan 0.000 0.505 206 N N -0.300 118.532 118.700 0.221 0.000 3.115 206 N HA 0.065 4.805 4.740 0.001 0.000 0.305 206 N C 0.115 175.704 175.510 0.131 0.000 1.305 206 N CA -0.052 53.082 53.050 0.140 0.000 1.154 206 N CB 0.125 38.673 38.487 0.102 0.000 1.454 206 N HN 0.302 nan 8.380 nan 0.000 0.551 207 K N -1.288 119.199 120.400 0.146 0.000 2.504 207 K HA 0.087 4.407 4.320 0.001 0.000 0.189 207 K C 0.672 177.335 176.600 0.104 0.000 1.803 207 K CA 0.293 56.650 56.287 0.118 0.000 1.040 207 K CB 1.193 33.773 32.500 0.134 0.000 1.587 207 K HN 0.233 nan 8.250 nan 0.000 0.584 208 G N 1.270 110.143 108.800 0.122 0.000 2.168 208 G HA2 -0.141 3.820 3.960 0.001 0.000 0.197 208 G HA3 -0.141 3.820 3.960 0.001 0.000 0.197 208 G C -0.096 174.856 174.900 0.087 0.000 0.997 208 G CA -0.059 45.099 45.100 0.097 0.000 0.658 208 G HN 0.399 nan 8.290 nan 0.000 0.513 209 A N -0.138 122.745 122.820 0.105 0.000 2.306 209 A HA 0.865 5.185 4.320 0.001 0.000 0.330 209 A C 0.248 177.803 177.584 -0.049 0.000 1.146 209 A CA -0.302 51.739 52.037 0.006 0.000 0.827 209 A CB 1.062 20.034 19.000 -0.047 0.000 1.178 209 A HN 0.319 nan 8.150 nan 0.000 0.490 210 K N 0.454 120.735 120.400 -0.199 0.000 2.168 210 K HA 0.578 4.899 4.320 0.001 0.000 0.239 210 K C 1.178 177.227 176.600 -0.919 0.000 0.999 210 K CA -0.106 56.022 56.287 -0.266 0.000 0.900 210 K CB 1.387 33.869 32.500 -0.030 0.000 1.111 210 K HN 0.668 nan 8.250 nan 0.000 0.452 211 A N 1.289 123.512 122.820 -0.995 0.000 1.986 211 A HA -0.256 4.065 4.320 0.001 0.000 0.220 211 A C 1.946 179.086 177.584 -0.740 0.000 1.171 211 A CA 2.154 53.513 52.037 -1.129 0.000 0.640 211 A CB -0.807 17.968 19.000 -0.376 0.000 0.811 211 A HN 0.914 nan 8.150 nan 0.000 0.451 212 E N -0.361 119.572 120.200 -0.444 0.000 2.072 212 E HA -0.208 4.143 4.350 0.001 0.000 0.191 212 E C 0.921 177.358 176.600 -0.271 0.000 0.985 212 E CA 1.195 57.426 56.400 -0.281 0.000 0.801 212 E CB -0.478 29.173 29.700 -0.083 0.000 0.750 212 E HN 0.504 nan 8.360 nan 0.000 0.452 213 D N 1.516 121.741 120.400 -0.292 0.000 2.178 213 D HA -0.106 4.535 4.640 0.001 0.000 0.202 213 D C 1.814 177.964 176.300 -0.250 0.000 0.974 213 D CA 1.612 55.479 54.000 -0.222 0.000 0.841 213 D CB 0.148 40.841 40.800 -0.178 0.000 0.953 213 D HN 0.315 nan 8.370 nan 0.000 0.478 214 V N -1.605 118.053 119.914 -0.426 0.000 3.140 214 V HA 0.619 4.740 4.120 0.001 0.000 0.379 214 V C 0.517 176.418 176.094 -0.321 0.000 1.296 214 V CA -0.749 61.338 62.300 -0.356 0.000 1.351 214 V CB -0.651 30.849 31.823 -0.538 0.000 1.311 214 V HN -0.004 nan 8.190 nan 0.000 0.508 215 A N 0.252 122.915 122.820 -0.262 0.000 2.287 215 A HA 0.677 4.998 4.320 0.001 0.000 0.273 215 A C 0.948 178.475 177.584 -0.096 0.000 1.091 215 A CA -0.233 51.684 52.037 -0.200 0.000 0.817 215 A CB 0.840 19.725 19.000 -0.191 0.000 1.069 215 A HN 0.440 nan 8.150 nan 0.000 0.492 216 L N 0.792 121.977 121.223 -0.062 0.000 1.943 216 L HA -0.062 4.278 4.340 0.001 0.000 0.215 216 L C 0.990 177.843 176.870 -0.028 0.000 1.074 216 L CA 2.575 57.398 54.840 -0.028 0.000 0.759 216 L CB -0.692 41.348 42.059 -0.031 0.000 0.888 216 L HN 0.964 nan 8.230 nan 0.000 0.433 217 N N -2.903 115.777 118.700 -0.033 0.000 2.647 217 N HA 0.083 4.824 4.740 0.001 0.000 0.266 217 N C 0.233 175.731 175.510 -0.021 0.000 1.373 217 N CA -0.405 52.630 53.050 -0.025 0.000 0.807 217 N CB 1.223 39.696 38.487 -0.023 0.000 1.513 217 N HN -0.075 nan 8.380 nan 0.000 0.505 218 E N 0.292 120.484 120.200 -0.013 0.000 2.118 218 E HA -0.251 4.100 4.350 0.001 0.000 0.195 218 E C 1.731 178.339 176.600 0.013 0.000 0.992 218 E CA 1.630 58.028 56.400 -0.003 0.000 0.804 218 E CB -0.139 29.560 29.700 -0.002 0.000 0.741 218 E HN 0.571 nan 8.360 nan 0.000 0.458 219 Q N 0.276 120.079 119.800 0.005 0.000 2.045 219 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 219 Q C 2.177 178.200 176.000 0.039 0.000 0.991 219 Q CA 1.895 57.705 55.803 0.011 0.000 0.851 219 Q CB -0.511 28.216 28.738 -0.019 0.000 0.911 219 Q HN 0.330 nan 8.270 nan 0.000 0.418 220 V N 1.326 121.249 119.914 0.016 0.000 2.214 220 V HA -0.305 3.815 4.120 0.001 0.000 0.244 220 V C 2.550 178.710 176.094 0.111 0.000 1.045 220 V CA 2.334 64.659 62.300 0.042 0.000 0.993 220 V CB -0.826 30.986 31.823 -0.018 0.000 0.633 220 V HN 0.455 nan 8.190 nan 0.000 0.449 221 K N 0.327 120.752 120.400 0.041 0.000 2.005 221 K HA -0.392 3.928 4.320 0.001 0.000 0.229 221 K C 2.271 178.945 176.600 0.123 0.000 1.050 221 K CA 2.911 59.226 56.287 0.046 0.000 0.994 221 K CB -0.481 32.017 32.500 -0.003 0.000 0.736 221 K HN 0.373 nan 8.250 nan 0.000 0.448 222 K N -0.340 120.113 120.400 0.090 0.000 2.052 222 K HA -0.252 4.068 4.320 0.001 0.000 0.215 222 K C 2.086 178.752 176.600 0.111 0.000 1.053 222 K CA 2.208 58.543 56.287 0.080 0.000 0.934 222 K CB -0.483 32.057 32.500 0.068 0.000 0.717 222 K HN 0.310 nan 8.250 nan 0.000 0.450 223 F N 0.802 120.772 119.950 0.033 0.000 2.236 223 F HA -0.222 4.306 4.527 0.001 0.000 0.302 223 F C 1.664 177.509 175.800 0.075 0.000 1.073 223 F CA 1.277 59.300 58.000 0.038 0.000 1.336 223 F CB -0.310 38.712 39.000 0.037 0.000 1.040 223 F HN 0.151 nan 8.300 nan 0.000 0.507 224 F N 0.363 120.249 119.950 -0.108 0.000 2.025 224 F HA -0.121 4.407 4.527 0.001 0.000 0.291 224 F C 2.023 177.664 175.800 -0.265 0.000 1.150 224 F CA 1.435 59.312 58.000 -0.205 0.000 1.166 224 F CB -0.929 37.982 39.000 -0.148 0.000 0.995 224 F HN -0.211 nan 8.300 nan 0.000 0.474 225 L N 0.598 121.651 121.223 -0.283 0.000 2.043 225 L HA -0.270 4.070 4.340 0.001 0.000 0.212 225 L C 1.209 177.899 176.870 -0.300 0.000 1.075 225 L CA 1.682 56.298 54.840 -0.374 0.000 0.752 225 L CB -2.199 39.760 42.059 -0.167 0.000 0.891 225 L HN 0.326 nan 8.230 nan 0.000 0.432 226 N N 0.787 119.352 118.700 -0.223 0.000 2.715 226 N HA -0.059 4.681 4.740 0.001 0.000 0.254 226 N C 0.730 176.054 175.510 -0.310 0.000 1.306 226 N CA -0.058 52.872 53.050 -0.200 0.000 0.956 226 N CB 0.002 38.421 38.487 -0.114 0.000 1.296 226 N HN 0.389 nan 8.380 nan 0.000 0.512 227 N N -0.512 117.972 118.700 -0.359 0.000 2.146 227 N HA -0.093 4.648 4.740 0.001 0.000 0.302 227 N C 0.057 175.357 175.510 -0.349 0.000 1.273 227 N CA 0.210 53.037 53.050 -0.373 0.000 1.214 227 N CB 0.118 38.259 38.487 -0.577 0.000 1.768 227 N HN 0.011 nan 8.380 nan 0.000 0.835 228 V N 0.000 119.636 119.914 -0.462 0.000 2.409 228 V HA 0.000 4.121 4.120 0.001 0.000 0.244 228 V CA 0.000 62.042 62.300 -0.431 0.000 1.235 228 V CB 0.000 31.376 31.823 -0.745 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556