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 1sqs_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKIFIYAGVR NHNSKTLEYT KRLSSIISSR NNVDISFRTP FNSELEISNS DATA SEQUENCE DSEELFKKGI DRQSNADDGG VIKKELLESD IIIISSPVYL QNVSVDTKNF DATA SEQUENCE IERIGGWSHL FRLAGKFVVT LDVAESNGSD NVSEYLRDIF SYXGGQILHQ DATA SEQUENCE VSITNSLKDI AEAQLXEATY KIEDVLEGKI KYKTTDYQER AYQTLKLILE DATA SEQUENCE NYDSEHFEKX YWEKKRLFEA NSLEEWYYVE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.556 175.510 0.076 0.000 1.280 2 N CA 0.000 53.089 53.050 0.065 0.000 0.885 2 N CB 0.000 38.520 38.487 0.056 0.000 1.341 3 K N 2.313 122.769 120.400 0.093 0.000 2.244 3 K HA 0.601 4.922 4.320 0.001 0.000 0.260 3 K C -0.926 175.754 176.600 0.133 0.000 0.951 3 K CA -0.457 55.896 56.287 0.110 0.000 0.826 3 K CB 2.115 34.685 32.500 0.117 0.000 1.108 3 K HN 0.344 nan 8.250 nan 0.000 0.433 4 I N 3.175 123.825 120.570 0.133 0.000 2.433 4 I HA 0.329 4.499 4.170 0.001 0.000 0.292 4 I C -0.919 175.302 176.117 0.173 0.000 1.001 4 I CA -0.953 60.430 61.300 0.138 0.000 1.119 4 I CB 1.142 39.192 38.000 0.083 0.000 1.289 4 I HN 0.494 nan 8.210 nan 0.000 0.438 5 F N 7.854 127.838 119.950 0.056 0.000 2.427 5 F HA 0.663 5.190 4.527 0.001 0.000 0.346 5 F C -0.808 174.981 175.800 -0.018 0.000 1.120 5 F CA -0.518 57.516 58.000 0.056 0.000 1.033 5 F CB 0.860 39.924 39.000 0.107 0.000 1.126 5 F HN 0.186 nan 8.300 nan 0.000 0.462 6 I N 7.124 127.184 120.570 -0.849 0.000 2.436 6 I HA 0.280 4.450 4.170 0.001 0.000 0.289 6 I C -1.675 173.827 176.117 -1.025 0.000 1.010 6 I CA -1.008 59.812 61.300 -0.801 0.000 1.098 6 I CB 1.991 39.490 38.000 -0.834 0.000 1.266 6 I HN 0.585 nan 8.210 nan 0.000 0.434 7 Y N 5.481 125.289 120.300 -0.820 0.000 2.338 7 Y HA 0.721 5.271 4.550 0.001 0.000 0.333 7 Y C -0.666 174.941 175.900 -0.487 0.000 0.968 7 Y CA -0.688 57.028 58.100 -0.641 0.000 1.123 7 Y CB 1.771 39.842 38.460 -0.648 0.000 1.165 7 Y HN 0.602 nan 8.280 nan 0.000 0.452 8 A N 3.901 126.201 122.820 -0.867 0.000 2.273 8 A HA 0.568 4.888 4.320 0.001 0.000 0.315 8 A C 0.256 177.504 177.584 -0.560 0.000 1.256 8 A CA -0.304 51.440 52.037 -0.490 0.000 0.851 8 A CB 0.221 19.073 19.000 -0.246 0.000 1.172 8 A HN 1.122 nan 8.150 nan 0.000 0.508 9 G N 2.221 110.892 108.800 -0.214 0.000 3.101 9 G HA2 0.462 4.422 3.960 0.001 0.000 0.272 9 G HA3 0.462 4.422 3.960 0.001 0.000 0.272 9 G C 0.091 174.972 174.900 -0.032 0.000 0.801 9 G CA 0.449 45.540 45.100 -0.016 0.000 1.978 9 G HN 1.531 nan 8.290 nan 0.000 0.591 10 V N -0.386 119.464 119.914 -0.108 0.000 2.680 10 V HA 0.813 4.933 4.120 0.001 0.000 0.309 10 V C 0.410 176.411 176.094 -0.154 0.000 1.052 10 V CA -1.375 60.898 62.300 -0.044 0.000 0.908 10 V CB 2.107 33.966 31.823 0.060 0.000 1.001 10 V HN 0.307 nan 8.190 nan 0.000 0.431 11 R N 2.469 122.930 120.500 -0.066 0.000 2.513 11 R HA 0.315 4.656 4.340 0.001 0.000 0.245 11 R C 0.465 176.863 176.300 0.163 0.000 0.908 11 R CA 0.254 56.290 56.100 -0.108 0.000 1.023 11 R CB -0.099 30.164 30.300 -0.063 0.000 1.338 11 R HN 0.871 nan 8.270 nan 0.000 0.575 12 N N 1.014 119.797 118.700 0.138 0.000 2.408 12 N HA -0.043 4.697 4.740 0.001 0.000 0.257 12 N C 0.728 176.305 175.510 0.113 0.000 1.064 12 N CA 0.023 53.091 53.050 0.030 0.000 0.952 12 N CB 0.505 38.940 38.487 -0.086 0.000 1.093 12 N HN 0.307 nan 8.380 nan 0.000 0.490 13 H N 1.987 121.152 119.070 0.158 0.000 2.545 13 H HA -0.052 4.504 4.556 0.001 0.000 0.282 13 H C 0.131 175.377 175.328 -0.138 0.000 1.020 13 H CA 0.660 56.614 56.048 -0.157 0.000 1.243 13 H CB 0.153 29.715 29.762 -0.334 0.000 1.377 13 H HN 0.471 nan 8.280 nan 0.000 0.581 14 N N 1.215 119.795 118.700 -0.201 0.000 2.276 14 N HA -0.054 4.687 4.740 0.001 0.000 0.212 14 N C -0.280 175.171 175.510 -0.098 0.000 1.127 14 N CA -0.026 52.957 53.050 -0.111 0.000 0.834 14 N CB 0.179 38.585 38.487 -0.136 0.000 1.014 14 N HN 0.184 nan 8.380 nan 0.000 0.491 15 S N 0.312 115.975 115.700 -0.062 0.000 2.626 15 S HA -0.038 4.433 4.470 0.001 0.000 0.303 15 S C 1.289 175.853 174.600 -0.061 0.000 1.256 15 S CA 0.183 58.361 58.200 -0.037 0.000 1.069 15 S CB 0.359 63.582 63.200 0.040 0.000 0.807 15 S HN 0.318 nan 8.310 nan 0.000 0.500 16 K N 3.141 123.499 120.400 -0.071 0.000 2.155 16 K HA -0.052 4.269 4.320 0.001 0.000 0.203 16 K C 2.132 178.696 176.600 -0.061 0.000 1.052 16 K CA 1.492 57.695 56.287 -0.140 0.000 0.948 16 K CB -0.340 32.109 32.500 -0.084 0.000 0.728 16 K HN 0.654 nan 8.250 nan 0.000 0.448 17 T N 2.131 116.727 114.554 0.069 0.000 2.720 17 T HA -0.146 4.205 4.350 0.001 0.000 0.268 17 T C 1.700 176.470 174.700 0.116 0.000 1.037 17 T CA 1.016 63.205 62.100 0.148 0.000 1.144 17 T CB -0.174 68.750 68.868 0.093 0.000 0.864 17 T HN 0.074 nan 8.240 nan 0.000 0.444 18 L N 1.287 122.552 121.223 0.070 0.000 2.046 18 L HA 0.012 4.352 4.340 0.001 0.000 0.208 18 L C 2.400 179.302 176.870 0.052 0.000 1.077 18 L CA 1.833 56.732 54.840 0.098 0.000 0.747 18 L CB -0.693 41.421 42.059 0.092 0.000 0.896 18 L HN 0.261 nan 8.230 nan 0.000 0.432 19 E N -1.556 118.608 120.200 -0.060 0.000 2.051 19 E HA -0.273 4.078 4.350 0.001 0.000 0.192 19 E C 2.164 178.715 176.600 -0.082 0.000 0.991 19 E CA 1.633 57.948 56.400 -0.142 0.000 0.799 19 E CB -0.257 29.264 29.700 -0.298 0.000 0.748 19 E HN 0.590 nan 8.360 nan 0.000 0.449 20 Y N 0.546 120.859 120.300 0.021 0.000 2.242 20 Y HA -0.139 4.411 4.550 0.001 0.000 0.291 20 Y C 2.620 178.545 175.900 0.042 0.000 1.137 20 Y CA 1.558 59.670 58.100 0.020 0.000 1.181 20 Y CB -0.674 37.792 38.460 0.010 0.000 0.989 20 Y HN 0.083 nan 8.280 nan 0.000 0.527 21 T N -0.173 114.517 114.554 0.227 0.000 2.777 21 T HA -0.135 4.216 4.350 0.001 0.000 0.266 21 T C 1.820 176.710 174.700 0.317 0.000 1.040 21 T CA 1.300 63.524 62.100 0.207 0.000 1.141 21 T CB -0.106 68.864 68.868 0.170 0.000 0.868 21 T HN 0.290 nan 8.240 nan 0.000 0.444 22 K N 0.724 121.283 120.400 0.266 0.000 2.097 22 K HA -0.016 4.305 4.320 0.001 0.000 0.205 22 K C 2.536 179.187 176.600 0.085 0.000 1.050 22 K CA 0.831 57.191 56.287 0.121 0.000 0.938 22 K CB -0.110 32.334 32.500 -0.095 0.000 0.718 22 K HN 0.032 nan 8.250 nan 0.000 0.442 23 R N 1.822 122.371 120.500 0.082 0.000 2.073 23 R HA -0.119 4.222 4.340 0.001 0.000 0.234 23 R C 2.099 178.442 176.300 0.071 0.000 1.134 23 R CA 1.130 57.270 56.100 0.066 0.000 0.952 23 R CB -0.827 29.529 30.300 0.094 0.000 0.850 23 R HN 0.133 nan 8.270 nan 0.000 0.433 24 L N 0.199 121.478 121.223 0.094 0.000 2.046 24 L HA -0.078 4.262 4.340 0.001 0.000 0.208 24 L C 2.261 179.168 176.870 0.062 0.000 1.077 24 L CA 2.381 57.256 54.840 0.059 0.000 0.747 24 L CB -1.214 40.876 42.059 0.052 0.000 0.896 24 L HN 0.331 nan 8.230 nan 0.000 0.432 25 S N -1.409 114.361 115.700 0.118 0.000 2.368 25 S HA -0.191 4.279 4.470 0.001 0.000 0.225 25 S C 2.104 176.749 174.600 0.075 0.000 1.030 25 S CA 1.644 59.923 58.200 0.131 0.000 0.999 25 S CB -0.392 62.980 63.200 0.285 0.000 0.844 25 S HN 0.659 nan 8.310 nan 0.000 0.459 26 S N 1.242 116.974 115.700 0.053 0.000 2.368 26 S HA 0.003 4.474 4.470 0.001 0.000 0.225 26 S C 1.747 176.357 174.600 0.017 0.000 1.030 26 S CA 1.448 59.661 58.200 0.022 0.000 0.999 26 S CB -0.446 62.757 63.200 0.005 0.000 0.844 26 S HN 0.532 nan 8.310 nan 0.000 0.459 27 I N 1.266 121.844 120.570 0.014 0.000 2.179 27 I HA -0.196 3.975 4.170 0.001 0.000 0.242 27 I C 2.055 178.173 176.117 0.002 0.000 1.088 27 I CA 1.247 62.546 61.300 -0.002 0.000 1.357 27 I CB -0.444 37.541 38.000 -0.024 0.000 1.051 27 I HN 0.248 nan 8.210 nan 0.000 0.409 28 I N 0.701 121.276 120.570 0.008 0.000 2.163 28 I HA -0.316 3.854 4.170 0.001 0.000 0.243 28 I C 2.781 178.912 176.117 0.024 0.000 1.085 28 I CA 1.939 63.248 61.300 0.015 0.000 1.347 28 I CB -0.500 37.512 38.000 0.021 0.000 1.044 28 I HN 0.324 nan 8.210 nan 0.000 0.408 29 S N 0.280 115.998 115.700 0.029 0.000 2.423 29 S HA -0.156 4.315 4.470 0.001 0.000 0.231 29 S C 2.089 176.702 174.600 0.022 0.000 1.014 29 S CA 1.130 59.348 58.200 0.030 0.000 0.965 29 S CB -0.683 62.537 63.200 0.033 0.000 0.785 29 S HN 0.572 nan 8.310 nan 0.000 0.495 30 S N 2.087 117.798 115.700 0.018 0.000 2.387 30 S HA 0.068 4.538 4.470 0.001 0.000 0.226 30 S C 1.942 176.554 174.600 0.019 0.000 1.026 30 S CA 0.315 58.525 58.200 0.015 0.000 0.972 30 S CB -0.388 62.818 63.200 0.011 0.000 0.814 30 S HN 0.579 nan 8.310 nan 0.000 0.477 31 R N 1.292 121.806 120.500 0.022 0.000 2.223 31 R HA 0.329 4.669 4.340 0.001 0.000 0.198 31 R C -0.092 176.225 176.300 0.028 0.000 0.984 31 R CA 0.409 56.526 56.100 0.029 0.000 1.018 31 R CB 0.094 30.417 30.300 0.039 0.000 0.945 31 R HN 0.459 nan 8.270 nan 0.000 0.479 32 N N 0.406 119.122 118.700 0.027 0.000 2.321 32 N HA 0.076 4.817 4.740 0.001 0.000 0.290 32 N C -1.555 173.970 175.510 0.027 0.000 1.212 32 N CA -0.757 52.308 53.050 0.026 0.000 0.767 32 N CB 1.542 40.046 38.487 0.027 0.000 1.494 32 N HN -0.133 nan 8.380 nan 0.000 0.479 33 N N 0.977 119.692 118.700 0.026 0.000 2.469 33 N HA 0.361 5.101 4.740 0.001 0.000 0.239 33 N C -1.069 174.461 175.510 0.033 0.000 1.053 33 N CA -0.358 52.709 53.050 0.028 0.000 0.937 33 N CB 0.254 38.756 38.487 0.025 0.000 1.163 33 N HN 0.398 nan 8.380 nan 0.000 0.509 34 V N -0.234 119.704 119.914 0.039 0.000 3.188 34 V HA 0.621 4.742 4.120 0.001 0.000 0.305 34 V C -1.072 175.055 176.094 0.055 0.000 1.232 34 V CA -1.171 61.157 62.300 0.048 0.000 1.043 34 V CB 2.068 33.921 31.823 0.050 0.000 1.068 34 V HN 0.352 nan 8.190 nan 0.000 0.439 35 D N 2.433 122.872 120.400 0.065 0.000 2.373 35 D HA 0.669 5.310 4.640 0.001 0.000 0.227 35 D C -0.457 175.896 176.300 0.089 0.000 1.091 35 D CA 0.107 54.152 54.000 0.074 0.000 0.840 35 D CB 1.367 42.213 40.800 0.077 0.000 1.060 35 D HN 0.633 nan 8.370 nan 0.000 0.502 36 I N 1.313 121.936 120.570 0.088 0.000 2.377 36 I HA 0.269 4.440 4.170 0.001 0.000 0.293 36 I C 0.057 176.242 176.117 0.113 0.000 0.987 36 I CA -0.705 60.654 61.300 0.097 0.000 1.185 36 I CB 1.773 39.833 38.000 0.099 0.000 1.341 36 I HN 0.224 nan 8.210 nan 0.000 0.455 37 S N 6.652 122.416 115.700 0.107 0.000 2.520 37 S HA 0.437 4.908 4.470 0.001 0.000 0.324 37 S C -0.927 173.664 174.600 -0.016 0.000 1.069 37 S CA -0.435 57.834 58.200 0.116 0.000 1.121 37 S CB 0.185 63.523 63.200 0.229 0.000 0.971 37 S HN 0.361 nan 8.310 nan 0.000 0.463 38 F N 6.672 126.563 119.950 -0.098 0.000 2.361 38 F HA 0.577 5.104 4.527 0.001 0.000 0.364 38 F C 0.264 175.984 175.800 -0.134 0.000 1.120 38 F CA -0.770 57.133 58.000 -0.161 0.000 1.102 38 F CB 0.531 39.473 39.000 -0.096 0.000 1.183 38 F HN 0.461 nan 8.300 nan 0.000 0.476 39 R N 3.127 123.585 120.500 -0.070 0.000 2.711 39 R HA 0.667 5.008 4.340 0.001 0.000 0.284 39 R C -0.403 175.807 176.300 -0.150 0.000 0.968 39 R CA -0.495 55.642 56.100 0.062 0.000 0.924 39 R CB 1.882 32.319 30.300 0.228 0.000 1.162 39 R HN 0.748 nan 8.270 nan 0.000 0.465 40 T N -2.140 112.377 114.554 -0.062 0.000 2.762 40 T HA 0.347 4.697 4.350 0.001 0.000 0.301 40 T C -2.507 172.124 174.700 -0.115 0.000 1.299 40 T CA -1.488 60.453 62.100 -0.266 0.000 1.005 40 T CB 2.276 71.154 68.868 0.015 0.000 1.377 40 T HN 0.108 nan 8.240 nan 0.000 0.504 41 P HA 0.182 nan 4.420 nan 0.000 0.234 41 P C 0.543 177.667 177.300 -0.292 0.000 1.167 41 P CA 0.482 63.442 63.100 -0.233 0.000 0.763 41 P CB -0.211 31.277 31.700 -0.353 0.000 0.835 42 F N -0.206 119.769 119.950 0.042 0.000 2.569 42 F HA 0.073 4.601 4.527 0.001 0.000 0.295 42 F C 1.686 177.510 175.800 0.040 0.000 1.115 42 F CA 0.827 58.848 58.000 0.035 0.000 1.450 42 F CB -0.886 38.124 39.000 0.017 0.000 1.107 42 F HN 0.111 nan 8.300 nan 0.000 0.563 43 N N -1.815 117.001 118.700 0.193 0.000 2.170 43 N HA 0.180 4.920 4.740 0.001 0.000 0.222 43 N C -0.393 175.201 175.510 0.140 0.000 1.218 43 N CA -0.043 53.097 53.050 0.151 0.000 0.889 43 N CB 0.604 39.174 38.487 0.138 0.000 1.083 43 N HN -0.082 nan 8.380 nan 0.000 0.520 44 S N 0.181 115.966 115.700 0.141 0.000 2.541 44 S HA 0.318 4.788 4.470 0.001 0.000 0.271 44 S C -1.538 173.141 174.600 0.132 0.000 1.133 44 S CA -0.802 57.495 58.200 0.162 0.000 0.876 44 S CB 2.358 65.710 63.200 0.253 0.000 1.105 44 S HN 0.105 nan 8.310 nan 0.000 0.470 45 E N 1.881 122.148 120.200 0.112 0.000 2.155 45 E HA 0.430 4.780 4.350 0.001 0.000 0.264 45 E C -1.278 175.365 176.600 0.071 0.000 0.886 45 E CA -0.314 56.133 56.400 0.079 0.000 0.752 45 E CB 1.685 31.418 29.700 0.054 0.000 1.133 45 E HN 0.455 nan 8.360 nan 0.000 0.414 46 L N 3.282 124.547 121.223 0.069 0.000 2.388 46 L HA 0.229 4.569 4.340 0.001 0.000 0.267 46 L C 0.306 177.183 176.870 0.012 0.000 0.995 46 L CA -0.698 54.161 54.840 0.033 0.000 0.864 46 L CB 1.232 43.319 42.059 0.047 0.000 1.216 46 L HN 0.204 nan 8.230 nan 0.000 0.430 47 E N 2.783 122.977 120.200 -0.009 0.000 2.418 47 E HA 0.150 4.501 4.350 0.001 0.000 0.261 47 E C 0.136 176.719 176.600 -0.027 0.000 1.070 47 E CA 0.006 56.397 56.400 -0.016 0.000 0.931 47 E CB 1.335 31.020 29.700 -0.025 0.000 0.954 47 E HN 0.419 nan 8.360 nan 0.000 0.439 48 I N 1.619 122.176 120.570 -0.021 0.000 2.668 48 I HA -0.121 4.049 4.170 0.001 0.000 0.285 48 I C 1.226 177.313 176.117 -0.051 0.000 1.168 48 I CA 0.320 61.603 61.300 -0.027 0.000 1.424 48 I CB 0.299 38.289 38.000 -0.017 0.000 1.377 48 I HN 0.264 nan 8.210 nan 0.000 0.560 49 S N 5.203 120.863 115.700 -0.067 0.000 2.563 49 S HA -0.038 4.432 4.470 0.001 0.000 0.294 49 S C 0.650 175.199 174.600 -0.085 0.000 1.279 49 S CA -0.165 57.977 58.200 -0.096 0.000 1.069 49 S CB -0.005 63.126 63.200 -0.115 0.000 0.828 49 S HN 0.781 nan 8.310 nan 0.000 0.497 50 N N 1.560 120.202 118.700 -0.097 0.000 2.240 50 N HA 0.094 4.835 4.740 0.001 0.000 0.240 50 N C -0.211 175.235 175.510 -0.106 0.000 1.277 50 N CA -0.167 52.831 53.050 -0.087 0.000 0.873 50 N CB -0.147 38.298 38.487 -0.070 0.000 1.222 50 N HN 0.442 nan 8.380 nan 0.000 0.507 51 S N -0.188 115.429 115.700 -0.138 0.000 2.580 51 S HA 0.140 4.610 4.470 0.001 0.000 0.266 51 S C -0.132 174.368 174.600 -0.166 0.000 1.354 51 S CA -0.557 57.539 58.200 -0.173 0.000 1.008 51 S CB 1.131 64.191 63.200 -0.234 0.000 0.898 51 S HN 0.295 nan 8.310 nan 0.000 0.555 52 D N 0.041 120.331 120.400 -0.183 0.000 2.308 52 D HA 0.252 4.892 4.640 0.001 0.000 0.242 52 D C 1.360 177.527 176.300 -0.222 0.000 1.059 52 D CA -0.260 53.645 54.000 -0.158 0.000 0.830 52 D CB 2.058 42.786 40.800 -0.120 0.000 1.161 52 D HN 0.620 nan 8.370 nan 0.000 0.494 53 S N 3.550 119.138 115.700 -0.186 0.000 2.374 53 S HA -0.302 4.169 4.470 0.001 0.000 0.227 53 S C 1.595 176.107 174.600 -0.147 0.000 1.037 53 S CA 1.469 59.541 58.200 -0.214 0.000 1.024 53 S CB -0.203 63.018 63.200 0.035 0.000 0.861 53 S HN 0.599 nan 8.310 nan 0.000 0.456 54 E N 1.695 121.852 120.200 -0.071 0.000 2.013 54 E HA -0.187 4.163 4.350 0.001 0.000 0.202 54 E C 2.235 178.769 176.600 -0.109 0.000 1.018 54 E CA 1.898 58.269 56.400 -0.047 0.000 0.834 54 E CB -0.343 29.330 29.700 -0.046 0.000 0.770 54 E HN 0.535 nan 8.360 nan 0.000 0.459 55 E N 0.071 120.183 120.200 -0.147 0.000 2.085 55 E HA -0.188 4.163 4.350 0.001 0.000 0.194 55 E C 2.214 178.661 176.600 -0.255 0.000 0.994 55 E CA 0.805 57.099 56.400 -0.177 0.000 0.801 55 E CB -0.535 29.067 29.700 -0.163 0.000 0.743 55 E HN 0.255 nan 8.360 nan 0.000 0.453 56 L N 0.113 121.129 121.223 -0.345 0.000 1.989 56 L HA -0.168 4.172 4.340 0.001 0.000 0.211 56 L C 2.173 178.799 176.870 -0.405 0.000 1.071 56 L CA 1.727 56.273 54.840 -0.488 0.000 0.749 56 L CB -0.525 41.089 42.059 -0.742 0.000 0.890 56 L HN -0.033 nan 8.230 nan 0.000 0.431 57 F N -0.775 119.125 119.950 -0.083 0.000 2.270 57 F HA 0.016 4.544 4.527 0.001 0.000 0.295 57 F C 2.333 178.043 175.800 -0.150 0.000 1.087 57 F CA 0.703 58.715 58.000 0.019 0.000 1.365 57 F CB -0.850 38.241 39.000 0.151 0.000 1.056 57 F HN -0.029 nan 8.300 nan 0.000 0.506 58 K N 0.541 120.857 120.400 -0.140 0.000 2.103 58 K HA -0.034 4.286 4.320 0.001 0.000 0.204 58 K C 1.552 177.974 176.600 -0.296 0.000 1.052 58 K CA 1.277 57.272 56.287 -0.487 0.000 0.945 58 K CB -0.121 32.224 32.500 -0.258 0.000 0.722 58 K HN 0.133 nan 8.250 nan 0.000 0.443 59 K N -1.818 118.459 120.400 -0.205 0.000 2.380 59 K HA 0.225 4.545 4.320 0.001 0.000 0.198 59 K C 0.406 176.747 176.600 -0.433 0.000 1.070 59 K CA 0.500 56.685 56.287 -0.169 0.000 1.040 59 K CB 1.208 33.620 32.500 -0.146 0.000 0.903 59 K HN 0.194 nan 8.250 nan 0.000 0.549 60 G N 2.645 110.993 108.800 -0.753 0.000 2.249 60 G HA2 -0.266 3.694 3.960 0.001 0.000 0.273 60 G HA3 -0.266 3.694 3.960 0.001 0.000 0.273 60 G C -0.015 174.440 174.900 -0.743 0.000 1.036 60 G CA 0.083 44.326 45.100 -1.428 0.000 0.824 60 G HN 0.252 nan 8.290 nan 0.000 0.504 61 I N 0.571 120.879 120.570 -0.436 0.000 2.342 61 I HA 0.268 4.439 4.170 0.001 0.000 0.291 61 I C -0.226 175.743 176.117 -0.247 0.000 1.010 61 I CA -0.483 60.652 61.300 -0.276 0.000 1.308 61 I CB 1.325 39.207 38.000 -0.197 0.000 1.400 61 I HN 0.013 nan 8.210 nan 0.000 0.488 62 D N 7.042 127.325 120.400 -0.195 0.000 2.460 62 D HA 0.198 4.839 4.640 0.001 0.000 0.232 62 D C 0.689 176.909 176.300 -0.133 0.000 1.079 62 D CA -0.484 53.408 54.000 -0.179 0.000 0.864 62 D CB 1.031 41.730 40.800 -0.169 0.000 1.048 62 D HN 0.361 nan 8.370 nan 0.000 0.523 63 R N 2.201 122.623 120.500 -0.130 0.000 2.313 63 R HA 0.068 4.409 4.340 0.001 0.000 0.199 63 R C 1.089 177.337 176.300 -0.086 0.000 0.958 63 R CA 0.420 56.461 56.100 -0.098 0.000 1.047 63 R CB 0.420 30.663 30.300 -0.094 0.000 0.955 63 R HN 0.600 nan 8.270 nan 0.000 0.481 64 Q N -1.060 118.679 119.800 -0.101 0.000 2.431 64 Q HA 0.178 4.518 4.340 0.001 0.000 0.244 64 Q C 1.709 177.661 176.000 -0.080 0.000 0.880 64 Q CA 0.166 55.916 55.803 -0.088 0.000 0.954 64 Q CB 0.451 29.128 28.738 -0.101 0.000 1.105 64 Q HN 0.078 nan 8.270 nan 0.000 0.558 65 S N 1.959 117.600 115.700 -0.097 0.000 2.387 65 S HA -0.108 4.363 4.470 0.001 0.000 0.230 65 S C 1.372 175.945 174.600 -0.045 0.000 1.035 65 S CA 1.148 59.297 58.200 -0.084 0.000 1.014 65 S CB -0.180 62.961 63.200 -0.099 0.000 0.836 65 S HN 0.348 nan 8.310 nan 0.000 0.466 66 N N 0.739 119.417 118.700 -0.038 0.000 2.449 66 N HA 0.232 4.972 4.740 0.001 0.000 0.191 66 N C 0.911 176.413 175.510 -0.015 0.000 1.161 66 N CA 0.510 53.549 53.050 -0.018 0.000 0.863 66 N CB 0.256 38.734 38.487 -0.015 0.000 0.980 66 N HN 0.421 nan 8.380 nan 0.000 0.458 67 A N 0.038 122.845 122.820 -0.022 0.000 2.127 67 A HA 0.099 4.419 4.320 0.001 0.000 0.204 67 A C 0.608 178.188 177.584 -0.006 0.000 1.243 67 A CA 0.349 52.377 52.037 -0.015 0.000 0.887 67 A CB 0.413 19.399 19.000 -0.024 0.000 0.933 67 A HN 0.321 nan 8.150 nan 0.000 0.479 68 D N -2.040 118.355 120.400 -0.008 0.000 3.096 68 D HA 0.211 4.852 4.640 0.001 0.000 0.277 68 D C -0.586 175.724 176.300 0.016 0.000 1.256 68 D CA -0.311 53.693 54.000 0.007 0.000 1.044 68 D CB -0.333 40.468 40.800 0.003 0.000 1.318 68 D HN -0.179 nan 8.370 nan 0.000 0.622 69 D N -0.765 119.656 120.400 0.035 0.000 2.324 69 D HA 0.145 4.785 4.640 0.001 0.000 0.235 69 D C 1.776 178.096 176.300 0.034 0.000 1.095 69 D CA 0.445 54.479 54.000 0.057 0.000 0.871 69 D CB -0.041 40.821 40.800 0.103 0.000 0.906 69 D HN 0.561 nan 8.370 nan 0.000 0.522 70 G N 1.064 109.853 108.800 -0.018 0.000 2.442 70 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 70 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 70 G C 1.651 176.508 174.900 -0.072 0.000 1.141 70 G CA 0.911 45.960 45.100 -0.085 0.000 0.763 70 G HN 0.374 nan 8.290 nan 0.000 0.554 71 G N 0.099 108.882 108.800 -0.028 0.000 2.433 71 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 71 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 71 G C 1.787 176.706 174.900 0.032 0.000 1.186 71 G CA 1.185 46.286 45.100 0.001 0.000 0.779 71 G HN 0.391 nan 8.290 nan 0.000 0.543 72 V N 0.816 120.761 119.914 0.051 0.000 2.427 72 V HA -0.053 4.067 4.120 0.001 0.000 0.248 72 V C 2.740 178.892 176.094 0.096 0.000 1.051 72 V CA 1.473 63.822 62.300 0.083 0.000 1.048 72 V CB -0.272 31.613 31.823 0.103 0.000 0.666 72 V HN 0.446 nan 8.190 nan 0.000 0.456 73 I N -0.324 120.298 120.570 0.087 0.000 2.226 73 I HA -0.256 3.914 4.170 0.001 0.000 0.245 73 I C 2.589 178.653 176.117 -0.089 0.000 1.100 73 I CA 1.858 63.205 61.300 0.078 0.000 1.374 73 I CB -0.391 37.674 38.000 0.107 0.000 1.057 73 I HN 0.273 nan 8.210 nan 0.000 0.413 74 K N 0.646 121.006 120.400 -0.066 0.000 2.057 74 K HA -0.233 4.087 4.320 0.001 0.000 0.207 74 K C 2.178 178.873 176.600 0.158 0.000 1.049 74 K CA 1.277 57.592 56.287 0.047 0.000 0.931 74 K CB -0.163 32.372 32.500 0.059 0.000 0.714 74 K HN 0.213 nan 8.250 nan 0.000 0.440 75 K N 1.655 122.113 120.400 0.097 0.000 2.026 75 K HA -0.202 4.119 4.320 0.001 0.000 0.208 75 K C 1.734 178.368 176.600 0.057 0.000 1.048 75 K CA 1.693 58.034 56.287 0.089 0.000 0.929 75 K CB 0.071 32.620 32.500 0.081 0.000 0.713 75 K HN 0.165 nan 8.250 nan 0.000 0.439 76 E N 0.670 120.892 120.200 0.036 0.000 2.153 76 E HA -0.176 4.174 4.350 0.001 0.000 0.194 76 E C 2.177 178.723 176.600 -0.090 0.000 0.988 76 E CA 0.928 57.356 56.400 0.046 0.000 0.811 76 E CB -0.065 29.753 29.700 0.198 0.000 0.746 76 E HN 0.309 nan 8.360 nan 0.000 0.466 77 L N 0.653 121.709 121.223 -0.277 0.000 2.017 77 L HA -0.209 4.132 4.340 0.001 0.000 0.208 77 L C 2.434 179.293 176.870 -0.018 0.000 1.073 77 L CA 1.060 55.756 54.840 -0.241 0.000 0.745 77 L CB -0.302 41.699 42.059 -0.097 0.000 0.894 77 L HN 0.178 nan 8.230 nan 0.000 0.432 78 L N -0.823 120.408 121.223 0.014 0.000 2.201 78 L HA -0.181 4.160 4.340 0.001 0.000 0.212 78 L C 2.253 179.123 176.870 -0.001 0.000 1.105 78 L CA 1.094 55.918 54.840 -0.028 0.000 0.775 78 L CB -0.442 41.585 42.059 -0.054 0.000 0.913 78 L HN 0.317 nan 8.230 nan 0.000 0.440 79 E N -0.157 120.060 120.200 0.028 0.000 2.371 79 E HA -0.034 4.317 4.350 0.001 0.000 0.194 79 E C 1.040 177.682 176.600 0.070 0.000 1.012 79 E CA 0.270 56.698 56.400 0.047 0.000 0.860 79 E CB 0.209 29.947 29.700 0.064 0.000 0.811 79 E HN 0.449 nan 8.360 nan 0.000 0.502 80 S N 0.494 116.245 115.700 0.085 0.000 2.592 80 S HA 0.055 4.525 4.470 0.001 0.000 0.271 80 S C 0.453 175.121 174.600 0.113 0.000 1.326 80 S CA -0.614 57.663 58.200 0.128 0.000 1.024 80 S CB 1.290 64.604 63.200 0.190 0.000 0.921 80 S HN -0.055 nan 8.310 nan 0.000 0.527 81 D N 0.626 121.111 120.400 0.140 0.000 2.379 81 D HA 0.300 4.940 4.640 0.001 0.000 0.218 81 D C 0.252 176.691 176.300 0.231 0.000 1.006 81 D CA 0.727 54.827 54.000 0.167 0.000 0.893 81 D CB 0.298 41.199 40.800 0.168 0.000 1.019 81 D HN 0.512 nan 8.370 nan 0.000 0.503 82 I N 1.216 121.910 120.570 0.206 0.000 2.545 82 I HA 0.350 4.520 4.170 0.001 0.000 0.292 82 I C -0.780 175.450 176.117 0.188 0.000 1.040 82 I CA -0.689 60.739 61.300 0.214 0.000 1.068 82 I CB 2.904 41.005 38.000 0.169 0.000 1.251 82 I HN -0.331 nan 8.210 nan 0.000 0.424 83 I N 6.439 127.108 120.570 0.166 0.000 2.436 83 I HA 0.467 4.637 4.170 0.001 0.000 0.289 83 I C -0.701 175.437 176.117 0.035 0.000 1.010 83 I CA -0.453 60.945 61.300 0.163 0.000 1.098 83 I CB 2.062 40.163 38.000 0.168 0.000 1.266 83 I HN 0.322 nan 8.210 nan 0.000 0.434 84 I N 6.745 127.300 120.570 -0.025 0.000 2.389 84 I HA 0.427 4.597 4.170 0.001 0.000 0.288 84 I C -0.753 175.238 176.117 -0.210 0.000 0.999 84 I CA -0.665 60.562 61.300 -0.121 0.000 1.129 84 I CB 1.675 39.595 38.000 -0.134 0.000 1.288 84 I HN 0.274 nan 8.210 nan 0.000 0.444 85 I N 5.377 125.801 120.570 -0.244 0.000 2.389 85 I HA 0.334 4.504 4.170 0.001 0.000 0.288 85 I C 0.155 176.172 176.117 -0.166 0.000 0.999 85 I CA -0.324 60.816 61.300 -0.267 0.000 1.129 85 I CB 1.711 39.465 38.000 -0.410 0.000 1.288 85 I HN 0.565 nan 8.210 nan 0.000 0.444 86 S N 4.062 119.675 115.700 -0.145 0.000 2.513 86 S HA 0.810 5.281 4.470 0.001 0.000 0.299 86 S C -0.551 174.035 174.600 -0.024 0.000 1.087 86 S CA -0.642 57.512 58.200 -0.075 0.000 1.012 86 S CB 2.490 65.640 63.200 -0.082 0.000 1.044 86 S HN 0.583 nan 8.310 nan 0.000 0.485 87 S N 1.980 117.695 115.700 0.024 0.000 2.536 87 S HA 0.724 5.194 4.470 0.001 0.000 0.271 87 S C -3.166 171.474 174.600 0.066 0.000 1.134 87 S CA -1.234 57.001 58.200 0.059 0.000 0.897 87 S CB 1.451 64.713 63.200 0.103 0.000 1.094 87 S HN 0.560 nan 8.310 nan 0.000 0.473 88 P HA 0.282 nan 4.420 nan 0.000 0.274 88 P C -1.257 176.100 177.300 0.096 0.000 1.237 88 P CA -0.481 62.661 63.100 0.071 0.000 0.793 88 P CB 0.615 32.344 31.700 0.049 0.000 0.977 89 V N 3.515 123.490 119.914 0.102 0.000 2.275 89 V HA 0.263 4.383 4.120 0.001 0.000 0.272 89 V C -0.742 175.465 176.094 0.189 0.000 1.028 89 V CA -0.322 62.048 62.300 0.116 0.000 0.810 89 V CB -0.443 31.430 31.823 0.084 0.000 1.043 89 V HN 0.475 nan 8.190 nan 0.000 0.453 90 Y N 4.883 125.193 120.300 0.017 0.000 2.331 90 Y HA 0.548 5.099 4.550 0.001 0.000 0.334 90 Y C 0.555 176.456 175.900 0.002 0.000 0.960 90 Y CA -1.263 56.844 58.100 0.011 0.000 1.130 90 Y CB 1.388 39.855 38.460 0.012 0.000 1.164 90 Y HN 0.540 nan 8.280 nan 0.000 0.458 91 L N 6.024 127.164 121.223 -0.138 0.000 3.608 91 L HA -0.352 3.988 4.340 0.001 0.000 0.422 91 L C 0.098 176.917 176.870 -0.085 0.000 1.260 91 L CA 0.462 55.179 54.840 -0.206 0.000 0.889 91 L CB -1.504 40.339 42.059 -0.361 0.000 1.821 91 L HN 0.845 nan 8.230 nan 0.000 0.884 92 Q N -1.710 118.077 119.800 -0.021 0.000 2.457 92 Q HA -0.205 4.135 4.340 0.001 0.000 0.283 92 Q C 0.119 176.106 176.000 -0.022 0.000 1.234 92 Q CA 1.705 57.502 55.803 -0.010 0.000 0.877 92 Q CB -1.006 27.720 28.738 -0.021 0.000 1.250 92 Q HN 0.700 nan 8.270 nan 0.000 0.481 93 N N -1.759 116.934 118.700 -0.012 0.000 3.020 93 N HA 0.529 5.269 4.740 0.001 0.000 0.248 93 N C -0.837 174.684 175.510 0.017 0.000 1.480 93 N CA -0.089 52.940 53.050 -0.037 0.000 0.874 93 N CB 1.400 39.839 38.487 -0.081 0.000 1.433 93 N HN 0.063 nan 8.380 nan 0.000 0.530 94 V N -0.017 119.906 119.914 0.014 0.000 3.237 94 V HA 0.460 4.581 4.120 0.001 0.000 0.305 94 V C 1.001 177.147 176.094 0.087 0.000 1.096 94 V CA -0.493 61.859 62.300 0.087 0.000 1.130 94 V CB 0.193 32.106 31.823 0.151 0.000 1.048 94 V HN 0.730 nan 8.190 nan 0.000 0.484 95 S N 1.546 117.315 115.700 0.115 0.000 2.600 95 S HA 0.258 4.728 4.470 0.001 0.000 0.265 95 S C 0.983 175.646 174.600 0.106 0.000 1.325 95 S CA -0.037 58.233 58.200 0.116 0.000 1.002 95 S CB 1.195 64.460 63.200 0.109 0.000 0.921 95 S HN 0.868 nan 8.310 nan 0.000 0.554 96 V N 1.193 121.164 119.914 0.094 0.000 2.282 96 V HA -0.191 3.929 4.120 0.001 0.000 0.249 96 V C 2.264 178.418 176.094 0.100 0.000 1.057 96 V CA 2.330 64.676 62.300 0.078 0.000 1.032 96 V CB -0.895 30.966 31.823 0.063 0.000 0.645 96 V HN 0.871 nan 8.190 nan 0.000 0.447 97 D N -0.518 119.951 120.400 0.116 0.000 2.178 97 D HA -0.107 4.533 4.640 0.001 0.000 0.202 97 D C 2.231 178.693 176.300 0.270 0.000 0.974 97 D CA 1.643 55.746 54.000 0.173 0.000 0.841 97 D CB -0.088 40.801 40.800 0.149 0.000 0.953 97 D HN 0.431 nan 8.370 nan 0.000 0.478 98 T N 0.756 115.454 114.554 0.241 0.000 2.812 98 T HA -0.135 4.215 4.350 0.001 0.000 0.264 98 T C 1.906 176.776 174.700 0.284 0.000 1.042 98 T CA 1.069 63.342 62.100 0.289 0.000 1.140 98 T CB 0.073 69.080 68.868 0.232 0.000 0.870 98 T HN -0.025 nan 8.240 nan 0.000 0.445 99 K N 1.826 122.347 120.400 0.202 0.000 2.097 99 K HA -0.043 4.278 4.320 0.001 0.000 0.206 99 K C 2.062 178.738 176.600 0.128 0.000 1.049 99 K CA 1.257 57.642 56.287 0.164 0.000 0.933 99 K CB -0.459 32.095 32.500 0.091 0.000 0.717 99 K HN 0.169 nan 8.250 nan 0.000 0.442 100 N N -0.526 118.246 118.700 0.120 0.000 2.142 100 N HA -0.141 4.599 4.740 0.001 0.000 0.186 100 N C 1.515 177.047 175.510 0.036 0.000 1.023 100 N CA 1.174 54.261 53.050 0.062 0.000 0.852 100 N CB -0.312 38.213 38.487 0.063 0.000 0.998 100 N HN 0.247 nan 8.380 nan 0.000 0.424 101 F N 0.903 120.820 119.950 -0.054 0.000 2.095 101 F HA -0.073 4.454 4.527 0.001 0.000 0.298 101 F C 1.939 177.665 175.800 -0.124 0.000 1.104 101 F CA 1.365 59.254 58.000 -0.184 0.000 1.232 101 F CB -0.286 38.532 39.000 -0.303 0.000 0.987 101 F HN 0.059 nan 8.300 nan 0.000 0.475 102 I N 0.285 120.954 120.570 0.165 0.000 2.179 102 I HA -0.288 3.883 4.170 0.001 0.000 0.242 102 I C 2.308 178.341 176.117 -0.141 0.000 1.088 102 I CA 1.758 63.069 61.300 0.019 0.000 1.357 102 I CB -0.574 37.490 38.000 0.108 0.000 1.051 102 I HN 0.215 nan 8.210 nan 0.000 0.409 103 E N 0.299 120.441 120.200 -0.097 0.000 2.106 103 E HA -0.173 4.177 4.350 0.001 0.000 0.192 103 E C 2.236 178.694 176.600 -0.236 0.000 0.984 103 E CA 0.620 56.939 56.400 -0.136 0.000 0.806 103 E CB 0.008 29.657 29.700 -0.085 0.000 0.750 103 E HN 0.305 nan 8.360 nan 0.000 0.458 104 R N 0.776 121.100 120.500 -0.293 0.000 2.189 104 R HA -0.082 4.259 4.340 0.001 0.000 0.223 104 R C 2.157 178.133 176.300 -0.539 0.000 1.092 104 R CA 0.808 56.680 56.100 -0.380 0.000 0.989 104 R CB -0.369 29.704 30.300 -0.378 0.000 0.876 104 R HN 0.410 nan 8.270 nan 0.000 0.457 105 I N -3.819 116.380 120.570 -0.618 0.000 3.941 105 I HA 0.323 4.494 4.170 0.001 0.000 0.335 105 I C 1.411 177.203 176.117 -0.541 0.000 1.402 105 I CA 0.102 60.914 61.300 -0.813 0.000 1.112 105 I CB 0.124 37.595 38.000 -0.881 0.000 1.043 105 I HN -0.169 nan 8.210 nan 0.000 0.395 106 G N 1.755 110.337 108.800 -0.364 0.000 2.479 106 G HA2 -0.173 3.787 3.960 0.001 0.000 0.220 106 G HA3 -0.173 3.787 3.960 0.001 0.000 0.220 106 G C 1.493 176.331 174.900 -0.102 0.000 1.115 106 G CA 0.736 45.718 45.100 -0.197 0.000 0.757 106 G HN 0.557 nan 8.290 nan 0.000 0.560 107 G N -0.425 108.236 108.800 -0.231 0.000 2.498 107 G HA2 -0.134 3.826 3.960 0.001 0.000 0.219 107 G HA3 -0.134 3.826 3.960 0.001 0.000 0.219 107 G C 1.168 176.206 174.900 0.229 0.000 1.119 107 G CA 0.366 45.418 45.100 -0.080 0.000 0.766 107 G HN 0.423 nan 8.290 nan 0.000 0.552 108 W N 0.834 122.105 121.300 -0.049 0.000 3.290 108 W HA 0.349 5.009 4.660 0.001 0.000 0.287 108 W C 1.998 178.426 176.519 -0.151 0.000 1.288 108 W CA -0.846 56.444 57.345 -0.091 0.000 1.725 108 W CB -0.808 28.591 29.460 -0.101 0.000 1.103 108 W HN 0.106 nan 8.180 nan 0.000 0.670 109 S N -0.031 115.678 115.700 0.015 0.000 2.389 109 S HA -0.246 4.224 4.470 0.001 0.000 0.231 109 S C 0.819 175.231 174.600 -0.313 0.000 1.052 109 S CA 1.894 59.953 58.200 -0.236 0.000 1.053 109 S CB -0.444 62.430 63.200 -0.543 0.000 0.886 109 S HN 0.516 nan 8.310 nan 0.000 0.456 110 H N -0.758 118.289 119.070 -0.038 0.000 2.528 110 H HA 0.410 4.967 4.556 0.001 0.000 0.282 110 H C 0.856 176.149 175.328 -0.058 0.000 1.097 110 H CA -0.120 55.850 56.048 -0.131 0.000 1.121 110 H CB 0.189 29.884 29.762 -0.110 0.000 1.590 110 H HN 0.230 nan 8.280 nan 0.000 0.553 111 L N -0.745 120.403 121.223 -0.125 0.000 2.664 111 L HA 0.203 4.543 4.340 0.001 0.000 0.233 111 L C -0.135 176.636 176.870 -0.165 0.000 1.113 111 L CA -0.087 54.649 54.840 -0.173 0.000 0.896 111 L CB 0.102 41.853 42.059 -0.512 0.000 1.163 111 L HN 0.214 nan 8.230 nan 0.000 0.497 112 F N 0.581 120.470 119.950 -0.102 0.000 3.090 112 F HA -0.279 4.248 4.527 0.001 0.000 0.282 112 F C 1.593 177.322 175.800 -0.119 0.000 0.923 112 F CA 0.110 58.027 58.000 -0.138 0.000 0.977 112 F CB -1.393 37.439 39.000 -0.280 0.000 0.954 112 F HN 0.160 nan 8.300 nan 0.000 0.695 113 R N 0.152 120.607 120.500 -0.075 0.000 2.237 113 R HA -0.001 4.339 4.340 0.001 0.000 0.219 113 R C 1.505 177.731 176.300 -0.124 0.000 1.080 113 R CA 0.972 56.950 56.100 -0.202 0.000 0.995 113 R CB -0.069 29.798 30.300 -0.722 0.000 0.875 113 R HN 0.496 nan 8.270 nan 0.000 0.462 114 L N 0.759 121.978 121.223 -0.007 0.000 2.628 114 L HA 0.243 4.583 4.340 0.001 0.000 0.229 114 L C 0.728 177.537 176.870 -0.101 0.000 1.137 114 L CA -0.539 54.307 54.840 0.010 0.000 0.909 114 L CB -0.021 42.128 42.059 0.150 0.000 1.137 114 L HN -0.004 nan 8.230 nan 0.000 0.470 115 A N 0.313 123.070 122.820 -0.106 0.000 2.540 115 A HA 0.387 4.708 4.320 0.001 0.000 0.239 115 A C 1.445 178.437 177.584 -0.987 0.000 1.061 115 A CA 0.898 52.674 52.037 -0.435 0.000 0.758 115 A CB -0.067 18.902 19.000 -0.050 0.000 0.991 115 A HN 0.594 nan 8.150 nan 0.000 0.502 116 G N 1.685 109.123 108.800 -2.270 0.000 2.241 116 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 116 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 116 G C 0.310 174.614 174.900 -0.993 0.000 0.998 116 G CA 0.640 44.546 45.100 -1.991 0.000 0.621 116 G HN 0.858 nan 8.290 nan 0.000 0.519 117 K N -0.148 119.852 120.400 -0.668 0.000 2.118 117 K HA 0.635 4.956 4.320 0.001 0.000 0.267 117 K C -0.752 175.615 176.600 -0.388 0.000 0.991 117 K CA -0.548 55.535 56.287 -0.340 0.000 0.916 117 K CB 0.876 33.319 32.500 -0.095 0.000 1.041 117 K HN 0.074 nan 8.250 nan 0.000 0.455 118 F N 1.050 121.047 119.950 0.078 0.000 2.427 118 F HA 0.290 4.817 4.527 0.001 0.000 0.346 118 F C -0.001 175.848 175.800 0.083 0.000 1.120 118 F CA -0.992 57.070 58.000 0.103 0.000 1.033 118 F CB 1.387 40.444 39.000 0.095 0.000 1.126 118 F HN 0.023 nan 8.300 nan 0.000 0.462 119 V N 4.352 124.398 119.914 0.220 0.000 2.459 119 V HA 0.568 4.689 4.120 0.001 0.000 0.295 119 V C -0.487 175.662 176.094 0.092 0.000 1.029 119 V CA -0.827 61.536 62.300 0.105 0.000 0.874 119 V CB 1.871 33.725 31.823 0.051 0.000 0.985 119 V HN 0.498 nan 8.190 nan 0.000 0.438 120 V N 3.776 123.709 119.914 0.033 0.000 2.540 120 V HA 0.652 4.773 4.120 0.001 0.000 0.302 120 V C 0.180 176.247 176.094 -0.044 0.000 1.035 120 V CA -0.395 61.928 62.300 0.037 0.000 0.873 120 V CB 2.311 34.171 31.823 0.062 0.000 0.992 120 V HN 1.044 nan 8.190 nan 0.000 0.428 121 T N 2.821 117.350 114.554 -0.041 0.000 2.885 121 T HA 0.823 5.173 4.350 0.001 0.000 0.285 121 T C -1.051 173.621 174.700 -0.047 0.000 1.019 121 T CA -0.751 61.309 62.100 -0.066 0.000 1.010 121 T CB 1.858 70.702 68.868 -0.039 0.000 1.022 121 T HN 0.479 nan 8.240 nan 0.000 0.466 122 L N 2.852 124.048 121.223 -0.044 0.000 2.406 122 L HA 0.592 4.933 4.340 0.001 0.000 0.272 122 L C -1.475 175.387 176.870 -0.013 0.000 0.980 122 L CA -0.424 54.395 54.840 -0.034 0.000 0.831 122 L CB 1.724 43.764 42.059 -0.031 0.000 1.253 122 L HN 0.947 nan 8.230 nan 0.000 0.406 123 D N 4.493 124.886 120.400 -0.011 0.000 2.646 123 D HA 0.518 5.159 4.640 0.001 0.000 0.245 123 D C -1.311 174.992 176.300 0.005 0.000 1.099 123 D CA -0.485 53.525 54.000 0.017 0.000 0.849 123 D CB 2.517 43.339 40.800 0.037 0.000 1.448 123 D HN 0.299 nan 8.370 nan 0.000 0.489 124 V N 0.508 120.443 119.914 0.036 0.000 2.483 124 V HA 0.673 4.793 4.120 0.001 0.000 0.297 124 V C -0.112 176.020 176.094 0.062 0.000 1.027 124 V CA -0.734 61.594 62.300 0.046 0.000 0.855 124 V CB 1.177 33.072 31.823 0.119 0.000 0.995 124 V HN 0.901 nan 8.190 nan 0.000 0.424 125 A N 3.094 125.945 122.820 0.051 0.000 2.350 125 A HA 0.819 5.140 4.320 0.001 0.000 0.324 125 A C 0.367 177.987 177.584 0.060 0.000 1.118 125 A CA -0.466 51.607 52.037 0.060 0.000 0.783 125 A CB 1.204 20.234 19.000 0.051 0.000 1.236 125 A HN 0.717 nan 8.150 nan 0.000 0.457 126 E N 0.810 121.047 120.200 0.060 0.000 2.474 126 E HA 0.037 4.387 4.350 0.001 0.000 0.195 126 E C 0.739 177.368 176.600 0.048 0.000 1.039 126 E CA 1.061 57.490 56.400 0.049 0.000 0.881 126 E CB 0.421 30.135 29.700 0.023 0.000 0.970 126 E HN 0.775 nan 8.360 nan 0.000 0.486 127 S N -1.358 114.375 115.700 0.054 0.000 2.702 127 S HA 0.069 4.539 4.470 0.001 0.000 0.257 127 S C 0.560 175.183 174.600 0.040 0.000 0.981 127 S CA 0.107 58.335 58.200 0.047 0.000 1.414 127 S CB -0.080 63.154 63.200 0.056 0.000 1.239 127 S HN 0.259 nan 8.310 nan 0.000 0.676 128 N N 1.379 120.103 118.700 0.039 0.000 1.202 128 N HA -0.223 4.517 4.740 0.001 0.000 0.108 128 N C 0.578 176.105 175.510 0.029 0.000 0.816 128 N CA 1.780 54.848 53.050 0.030 0.000 0.848 128 N CB -1.414 37.085 38.487 0.021 0.000 0.972 128 N HN 1.563 nan 8.380 nan 0.000 0.645 129 G N -1.133 107.679 108.800 0.021 0.000 2.147 129 G HA2 -0.008 3.952 3.960 0.001 0.000 0.128 129 G HA3 -0.008 3.952 3.960 0.001 0.000 0.128 129 G C -0.065 174.842 174.900 0.012 0.000 1.026 129 G CA 0.757 45.867 45.100 0.016 0.000 0.693 129 G HN 1.489 nan 8.290 nan 0.000 0.499 130 S N -0.105 115.602 115.700 0.012 0.000 3.391 130 S HA -0.054 4.416 4.470 0.001 0.000 0.458 130 S C 0.175 174.781 174.600 0.010 0.000 0.812 130 S CA 1.709 59.915 58.200 0.010 0.000 1.366 130 S CB -1.212 61.993 63.200 0.008 0.000 0.943 130 S HN 1.727 nan 8.310 nan 0.000 0.680 131 D N 0.212 120.621 120.400 0.014 0.000 2.467 131 D HA 0.699 5.339 4.640 0.001 0.000 0.245 131 D C 0.057 176.371 176.300 0.022 0.000 1.038 131 D CA -1.240 52.770 54.000 0.016 0.000 1.038 131 D CB 0.591 41.403 40.800 0.021 0.000 1.278 131 D HN 0.160 nan 8.370 nan 0.000 0.564 132 N N -0.440 118.277 118.700 0.028 0.000 2.416 132 N HA 0.166 4.906 4.740 0.001 0.000 0.267 132 N C 0.436 175.998 175.510 0.087 0.000 1.294 132 N CA -0.174 52.905 53.050 0.048 0.000 0.891 132 N CB 1.221 39.734 38.487 0.045 0.000 1.238 132 N HN 0.201 nan 8.380 nan 0.000 0.508 133 V N 0.063 120.026 119.914 0.082 0.000 2.295 133 V HA -0.248 3.872 4.120 0.001 0.000 0.246 133 V C 2.296 178.485 176.094 0.159 0.000 1.049 133 V CA 2.321 64.700 62.300 0.132 0.000 1.024 133 V CB -0.604 31.279 31.823 0.100 0.000 0.648 133 V HN 0.552 nan 8.190 nan 0.000 0.447 134 S N 0.246 116.001 115.700 0.092 0.000 2.382 134 S HA -0.258 4.213 4.470 0.001 0.000 0.228 134 S C 1.777 176.422 174.600 0.074 0.000 1.027 134 S CA 1.662 59.903 58.200 0.068 0.000 0.991 134 S CB -0.471 62.740 63.200 0.018 0.000 0.823 134 S HN 0.612 nan 8.310 nan 0.000 0.469 135 E N 0.593 120.839 120.200 0.076 0.000 2.106 135 E HA -0.031 4.319 4.350 0.001 0.000 0.192 135 E C 1.738 178.391 176.600 0.087 0.000 0.984 135 E CA 1.239 57.673 56.400 0.057 0.000 0.806 135 E CB -0.546 29.183 29.700 0.048 0.000 0.750 135 E HN 0.797 nan 8.360 nan 0.000 0.458 136 Y N 0.761 121.080 120.300 0.032 0.000 2.145 136 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 136 Y C 1.773 177.729 175.900 0.092 0.000 1.145 136 Y CA 1.424 59.551 58.100 0.046 0.000 1.148 136 Y CB -0.048 38.440 38.460 0.046 0.000 0.981 136 Y HN -0.032 nan 8.280 nan 0.000 0.507 137 L N 0.242 121.507 121.223 0.070 0.000 2.083 137 L HA -0.221 4.120 4.340 0.001 0.000 0.209 137 L C 2.760 179.725 176.870 0.158 0.000 1.083 137 L CA 1.596 56.512 54.840 0.126 0.000 0.752 137 L CB -0.620 41.579 42.059 0.233 0.000 0.899 137 L HN 0.228 nan 8.230 nan 0.000 0.433 138 R N 0.436 120.985 120.500 0.082 0.000 2.070 138 R HA -0.193 4.147 4.340 0.001 0.000 0.233 138 R C 1.834 178.158 176.300 0.040 0.000 1.137 138 R CA 2.124 58.268 56.100 0.072 0.000 0.945 138 R CB -0.230 30.078 30.300 0.013 0.000 0.845 138 R HN 0.311 nan 8.270 nan 0.000 0.430 139 D N 0.693 121.056 120.400 -0.061 0.000 2.097 139 D HA -0.163 4.478 4.640 0.001 0.000 0.195 139 D C 2.014 178.336 176.300 0.036 0.000 0.989 139 D CA 1.103 55.060 54.000 -0.070 0.000 0.827 139 D CB -0.169 40.568 40.800 -0.106 0.000 0.966 139 D HN 0.225 nan 8.370 nan 0.000 0.456 140 I N 0.242 120.696 120.570 -0.194 0.000 2.142 140 I HA -0.221 3.949 4.170 0.001 0.000 0.240 140 I C 2.306 178.291 176.117 -0.219 0.000 1.078 140 I CA 1.076 62.192 61.300 -0.308 0.000 1.343 140 I CB -1.136 36.474 38.000 -0.650 0.000 1.046 140 I HN -0.057 nan 8.210 nan 0.000 0.405 141 F N 1.461 121.449 119.950 0.063 0.000 2.325 141 F HA -0.139 4.389 4.527 0.001 0.000 0.299 141 F C 2.868 178.774 175.800 0.177 0.000 1.090 141 F CA 1.285 59.361 58.000 0.128 0.000 1.392 141 F CB -0.710 38.357 39.000 0.112 0.000 1.053 141 F HN 0.139 nan 8.300 nan 0.000 0.521 142 S N -1.096 114.799 115.700 0.325 0.000 2.395 142 S HA -0.162 4.308 4.470 0.001 0.000 0.225 142 S C 1.122 175.955 174.600 0.390 0.000 1.027 142 S CA 0.076 58.480 58.200 0.339 0.000 0.965 142 S CB -1.039 62.357 63.200 0.327 0.000 0.812 142 S HN 0.314 nan 8.310 nan 0.000 0.482 146 G N 0.205 109.142 108.800 0.229 0.000 2.483 146 G HA2 0.439 4.400 3.960 0.001 0.000 0.248 146 G HA3 0.439 4.400 3.960 0.001 0.000 0.248 146 G C -0.125 174.907 174.900 0.219 0.000 1.248 146 G CA -0.032 45.181 45.100 0.189 0.000 0.838 146 G HN 0.366 nan 8.290 nan 0.000 0.566 147 Q N 0.782 120.679 119.800 0.162 0.000 2.274 147 Q HA 0.249 4.589 4.340 0.001 0.000 0.256 147 Q C -0.179 175.926 176.000 0.175 0.000 0.927 147 Q CA -0.820 55.060 55.803 0.129 0.000 0.939 147 Q CB 0.771 29.539 28.738 0.050 0.000 1.201 147 Q HN 0.294 nan 8.270 nan 0.000 0.426 148 I N 6.452 127.119 120.570 0.161 0.000 2.311 148 I HA -0.063 4.108 4.170 0.001 0.000 0.297 148 I C 0.937 177.159 176.117 0.174 0.000 1.131 148 I CA 0.201 61.593 61.300 0.154 0.000 1.289 148 I CB 0.038 38.108 38.000 0.115 0.000 1.446 148 I HN 0.841 nan 8.210 nan 0.000 0.524 149 L N 6.822 128.182 121.223 0.227 0.000 2.056 149 L HA 0.041 4.382 4.340 0.001 0.000 0.207 149 L C 0.750 177.766 176.870 0.243 0.000 1.078 149 L CA 1.761 56.747 54.840 0.244 0.000 0.749 149 L CB -0.176 42.038 42.059 0.258 0.000 0.901 149 L HN 0.642 nan 8.230 nan 0.000 0.433 150 H N -1.167 117.946 119.070 0.072 0.000 3.094 150 H HA 0.306 4.862 4.556 0.001 0.000 0.335 150 H C -1.502 173.842 175.328 0.027 0.000 1.254 150 H CA -0.738 55.336 56.048 0.043 0.000 1.240 150 H CB 1.001 30.782 29.762 0.031 0.000 1.936 150 H HN 0.140 nan 8.280 nan 0.000 0.536 151 Q N 2.721 122.194 119.800 -0.544 0.000 2.337 151 Q HA 0.481 4.822 4.340 0.001 0.000 0.270 151 Q C -1.224 174.514 176.000 -0.438 0.000 1.043 151 Q CA -1.084 54.518 55.803 -0.334 0.000 0.794 151 Q CB 3.518 32.151 28.738 -0.175 0.000 1.281 151 Q HN 0.241 nan 8.270 nan 0.000 0.446 152 V N 1.607 121.400 119.914 -0.202 0.000 2.487 152 V HA 0.432 4.552 4.120 0.001 0.000 0.298 152 V C -0.558 175.481 176.094 -0.092 0.000 1.028 152 V CA -0.532 61.693 62.300 -0.126 0.000 0.860 152 V CB 1.896 33.692 31.823 -0.046 0.000 0.991 152 V HN 0.712 nan 8.190 nan 0.000 0.427 153 S N 5.758 121.408 115.700 -0.085 0.000 2.640 153 S HA 0.668 5.138 4.470 0.001 0.000 0.320 153 S C -0.422 174.130 174.600 -0.081 0.000 1.097 153 S CA -0.338 57.824 58.200 -0.063 0.000 1.092 153 S CB 0.844 64.019 63.200 -0.041 0.000 0.988 153 S HN 0.536 nan 8.310 nan 0.000 0.470 154 I N 3.071 123.576 120.570 -0.108 0.000 2.525 154 I HA 0.537 4.708 4.170 0.001 0.000 0.301 154 I C 0.342 176.414 176.117 -0.075 0.000 0.992 154 I CA -0.454 60.754 61.300 -0.154 0.000 1.162 154 I CB 2.077 39.860 38.000 -0.361 0.000 1.332 154 I HN 0.570 nan 8.210 nan 0.000 0.458 155 T N 0.089 114.613 114.554 -0.050 0.000 2.909 155 T HA 0.259 4.609 4.350 0.001 0.000 0.299 155 T C 0.237 174.951 174.700 0.023 0.000 1.073 155 T CA -0.824 61.277 62.100 0.000 0.000 0.999 155 T CB 1.715 70.585 68.868 0.003 0.000 1.098 155 T HN 0.535 nan 8.240 nan 0.000 0.477 156 N N 1.313 120.042 118.700 0.049 0.000 2.289 156 N HA -0.143 4.597 4.740 0.001 0.000 0.184 156 N C 1.984 177.519 175.510 0.042 0.000 1.016 156 N CA 1.788 54.875 53.050 0.062 0.000 0.872 156 N CB -0.167 38.353 38.487 0.056 0.000 0.973 156 N HN 0.726 nan 8.380 nan 0.000 0.433 157 S N -1.097 114.621 115.700 0.029 0.000 2.453 157 S HA -0.022 4.449 4.470 0.001 0.000 0.231 157 S C 0.835 175.446 174.600 0.017 0.000 1.005 157 S CA 0.584 58.797 58.200 0.022 0.000 0.949 157 S CB 0.045 63.256 63.200 0.018 0.000 0.774 157 S HN 0.184 nan 8.310 nan 0.000 0.510 158 L N 1.414 122.645 121.223 0.013 0.000 3.255 158 L HA 0.392 4.733 4.340 0.001 0.000 0.293 158 L C 1.416 178.287 176.870 0.001 0.000 1.302 158 L CA -0.164 54.679 54.840 0.005 0.000 0.977 158 L CB 0.433 42.489 42.059 -0.006 0.000 1.390 158 L HN 0.288 nan 8.230 nan 0.000 0.588 159 K N -1.880 118.535 120.400 0.026 0.000 2.362 159 K HA -0.084 4.237 4.320 0.001 0.000 0.200 159 K C 0.443 177.071 176.600 0.047 0.000 1.046 159 K CA 1.471 57.789 56.287 0.053 0.000 0.952 159 K CB -0.104 32.464 32.500 0.114 0.000 0.753 159 K HN 0.225 nan 8.250 nan 0.000 0.466 160 D N 1.733 122.151 120.400 0.030 0.000 2.312 160 D HA -0.059 4.582 4.640 0.001 0.000 0.211 160 D C 1.589 177.898 176.300 0.015 0.000 0.964 160 D CA 1.011 55.027 54.000 0.027 0.000 0.877 160 D CB -0.018 40.794 40.800 0.021 0.000 0.924 160 D HN 0.584 nan 8.370 nan 0.000 0.515 161 I N -3.589 116.981 120.570 -0.000 0.000 4.018 161 I HA 0.417 4.588 4.170 0.001 0.000 0.337 161 I C 1.843 177.940 176.117 -0.034 0.000 1.327 161 I CA -0.309 60.985 61.300 -0.010 0.000 1.100 161 I CB 0.238 38.231 38.000 -0.011 0.000 1.025 161 I HN -0.164 nan 8.210 nan 0.000 0.396 162 A N 1.844 124.632 122.820 -0.053 0.000 1.892 162 A HA -0.193 4.127 4.320 0.001 0.000 0.218 162 A C 2.291 179.832 177.584 -0.071 0.000 1.188 162 A CA 1.872 53.829 52.037 -0.133 0.000 0.631 162 A CB -0.514 18.366 19.000 -0.201 0.000 0.822 162 A HN 0.479 nan 8.150 nan 0.000 0.447 163 E N -0.265 119.934 120.200 -0.002 0.000 2.058 163 E HA -0.188 4.163 4.350 0.001 0.000 0.194 163 E C 2.385 178.965 176.600 -0.033 0.000 0.997 163 E CA 1.361 57.763 56.400 0.003 0.000 0.801 163 E CB -0.565 29.147 29.700 0.020 0.000 0.746 163 E HN 0.575 nan 8.360 nan 0.000 0.450 164 A N 1.064 123.868 122.820 -0.027 0.000 1.933 164 A HA -0.225 4.096 4.320 0.001 0.000 0.218 164 A C 2.109 179.664 177.584 -0.049 0.000 1.175 164 A CA 1.518 53.536 52.037 -0.031 0.000 0.628 164 A CB -0.462 18.536 19.000 -0.004 0.000 0.814 164 A HN 0.244 nan 8.150 nan 0.000 0.444 165 Q N -0.439 119.336 119.800 -0.043 0.000 2.119 165 Q HA 0.028 4.368 4.340 0.001 0.000 0.201 165 Q C 0.574 176.549 176.000 -0.043 0.000 0.972 165 Q CA 0.426 56.213 55.803 -0.027 0.000 0.847 165 Q CB -0.291 28.420 28.738 -0.046 0.000 0.903 165 Q HN 0.626 nan 8.270 nan 0.000 0.433 169 A N 0.939 123.599 122.820 -0.265 0.000 1.902 169 A HA -0.119 4.202 4.320 0.001 0.000 0.217 169 A C 2.186 179.674 177.584 -0.160 0.000 1.181 169 A CA 2.241 54.156 52.037 -0.202 0.000 0.623 169 A CB -0.958 18.056 19.000 0.023 0.000 0.818 169 A HN 0.349 nan 8.150 nan 0.000 0.443 170 T N -1.022 113.416 114.554 -0.193 0.000 2.746 170 T HA -0.166 4.185 4.350 0.001 0.000 0.267 170 T C 1.690 176.360 174.700 -0.051 0.000 1.039 170 T CA 1.650 63.666 62.100 -0.139 0.000 1.142 170 T CB -0.521 68.232 68.868 -0.192 0.000 0.866 170 T HN 0.640 nan 8.240 nan 0.000 0.444 171 Y N 1.307 121.554 120.300 -0.089 0.000 2.181 171 Y HA -0.132 4.418 4.550 0.001 0.000 0.288 171 Y C 2.725 178.560 175.900 -0.109 0.000 1.146 171 Y CA 0.317 58.363 58.100 -0.090 0.000 1.164 171 Y CB -0.063 38.341 38.460 -0.093 0.000 0.982 171 Y HN 0.023 nan 8.280 nan 0.000 0.515 172 K N 0.479 120.879 120.400 -0.000 0.000 2.057 172 K HA -0.138 4.183 4.320 0.001 0.000 0.206 172 K C 1.893 178.461 176.600 -0.053 0.000 1.050 172 K CA 1.165 57.414 56.287 -0.063 0.000 0.935 172 K CB -0.510 31.894 32.500 -0.160 0.000 0.715 172 K HN 0.426 nan 8.250 nan 0.000 0.439 173 I N 1.278 121.825 120.570 -0.039 0.000 2.252 173 I HA -0.246 3.925 4.170 0.001 0.000 0.245 173 I C 2.056 178.149 176.117 -0.041 0.000 1.102 173 I CA 1.232 62.510 61.300 -0.037 0.000 1.385 173 I CB -0.239 37.755 38.000 -0.010 0.000 1.064 173 I HN 0.223 nan 8.210 nan 0.000 0.414 174 E N 0.680 120.877 120.200 -0.004 0.000 2.153 174 E HA -0.229 4.122 4.350 0.001 0.000 0.194 174 E C 1.586 178.167 176.600 -0.031 0.000 0.988 174 E CA 1.116 57.518 56.400 0.003 0.000 0.811 174 E CB -0.109 29.622 29.700 0.052 0.000 0.746 174 E HN 0.477 nan 8.360 nan 0.000 0.466 175 D N 0.344 120.714 120.400 -0.050 0.000 2.144 175 D HA -0.122 4.519 4.640 0.001 0.000 0.199 175 D C 2.051 178.275 176.300 -0.127 0.000 0.984 175 D CA 0.790 54.745 54.000 -0.076 0.000 0.834 175 D CB -0.043 40.711 40.800 -0.077 0.000 0.955 175 D HN 0.049 nan 8.370 nan 0.000 0.465 176 V N 1.150 120.944 119.914 -0.200 0.000 2.323 176 V HA -0.175 3.945 4.120 0.001 0.000 0.244 176 V C 2.648 178.655 176.094 -0.144 0.000 1.041 176 V CA 0.935 63.045 62.300 -0.315 0.000 1.025 176 V CB -0.407 31.098 31.823 -0.530 0.000 0.656 176 V HN 0.181 nan 8.190 nan 0.000 0.451 177 L N -0.214 120.961 121.223 -0.079 0.000 2.127 177 L HA -0.194 4.146 4.340 0.001 0.000 0.211 177 L C 2.175 179.036 176.870 -0.015 0.000 1.089 177 L CA 1.594 56.420 54.840 -0.023 0.000 0.757 177 L CB -0.526 41.530 42.059 -0.005 0.000 0.899 177 L HN 0.402 nan 8.230 nan 0.000 0.434 178 E N -0.362 119.822 120.200 -0.027 0.000 2.479 178 E HA 0.087 4.437 4.350 0.001 0.000 0.193 178 E C 1.234 177.825 176.600 -0.015 0.000 1.049 178 E CA 0.402 56.792 56.400 -0.017 0.000 0.870 178 E CB 0.298 29.987 29.700 -0.019 0.000 0.944 178 E HN 0.481 nan 8.360 nan 0.000 0.492 179 G N 2.068 110.855 108.800 -0.022 0.000 2.179 179 G HA2 -0.366 3.595 3.960 0.001 0.000 0.257 179 G HA3 -0.366 3.595 3.960 0.001 0.000 0.257 179 G C 0.767 175.663 174.900 -0.006 0.000 1.010 179 G CA 0.723 45.822 45.100 -0.002 0.000 0.736 179 G HN 0.277 nan 8.290 nan 0.000 0.513 180 K N -0.904 119.477 120.400 -0.032 0.000 2.400 180 K HA 0.350 4.671 4.320 0.001 0.000 0.194 180 K C 0.920 177.506 176.600 -0.022 0.000 1.033 180 K CA 0.536 56.807 56.287 -0.026 0.000 1.021 180 K CB 0.511 32.989 32.500 -0.036 0.000 0.808 180 K HN 0.513 nan 8.250 nan 0.000 0.505 181 I N 1.623 122.165 120.570 -0.047 0.000 2.533 181 I HA 0.231 4.401 4.170 0.001 0.000 0.290 181 I C -0.594 175.575 176.117 0.086 0.000 1.056 181 I CA -1.053 60.237 61.300 -0.017 0.000 1.057 181 I CB 1.846 39.787 38.000 -0.099 0.000 1.240 181 I HN -0.183 nan 8.210 nan 0.000 0.423 182 K N 4.311 124.845 120.400 0.223 0.000 2.208 182 K HA 0.345 4.665 4.320 0.001 0.000 0.247 182 K C -0.836 176.081 176.600 0.529 0.000 0.953 182 K CA -0.947 55.586 56.287 0.411 0.000 0.837 182 K CB 1.867 34.546 32.500 0.298 0.000 1.131 182 K HN 0.399 nan 8.250 nan 0.000 0.431 183 Y N 1.932 122.490 120.300 0.431 0.000 2.632 183 Y HA -0.021 4.530 4.550 0.001 0.000 0.329 183 Y C -0.405 175.585 175.900 0.151 0.000 1.174 183 Y CA 0.942 59.081 58.100 0.065 0.000 1.469 183 Y CB 0.419 38.630 38.460 -0.414 0.000 1.242 183 Y HN 0.305 nan 8.280 nan 0.000 0.540 184 K N 4.658 124.752 120.400 -0.510 0.000 2.513 184 K HA 0.275 4.595 4.320 0.001 0.000 0.251 184 K C -0.636 175.610 176.600 -0.589 0.000 0.939 184 K CA -0.882 55.169 56.287 -0.394 0.000 0.793 184 K CB 1.718 34.150 32.500 -0.114 0.000 1.241 184 K HN 0.715 nan 8.250 nan 0.000 0.431 185 T N -1.027 113.244 114.554 -0.473 0.000 2.882 185 T HA 0.287 4.637 4.350 0.001 0.000 0.287 185 T C 0.647 175.263 174.700 -0.140 0.000 1.014 185 T CA -0.529 61.374 62.100 -0.328 0.000 1.049 185 T CB 1.033 69.761 68.868 -0.233 0.000 1.001 185 T HN 0.604 nan 8.240 nan 0.000 0.525 186 T N -0.830 113.691 114.554 -0.054 0.000 2.936 186 T HA 0.351 4.702 4.350 0.001 0.000 0.282 186 T C 0.597 175.327 174.700 0.051 0.000 1.003 186 T CA -0.865 61.249 62.100 0.023 0.000 1.005 186 T CB 1.029 69.952 68.868 0.091 0.000 1.097 186 T HN 0.533 nan 8.240 nan 0.000 0.532 187 D N -0.392 120.054 120.400 0.076 0.000 2.144 187 D HA -0.116 4.525 4.640 0.001 0.000 0.199 187 D C 1.502 177.878 176.300 0.126 0.000 0.984 187 D CA 1.390 55.439 54.000 0.082 0.000 0.834 187 D CB -0.394 40.456 40.800 0.083 0.000 0.955 187 D HN 0.678 nan 8.370 nan 0.000 0.465 188 Y N 1.900 122.229 120.300 0.049 0.000 2.114 188 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 188 Y C 2.339 178.292 175.900 0.089 0.000 1.165 188 Y CA 1.880 60.028 58.100 0.080 0.000 1.148 188 Y CB -0.270 38.246 38.460 0.092 0.000 0.972 188 Y HN -0.013 nan 8.280 nan 0.000 0.504 189 Q N -0.477 119.365 119.800 0.070 0.000 2.119 189 Q HA -0.163 4.177 4.340 0.001 0.000 0.201 189 Q C 2.094 178.048 176.000 -0.076 0.000 0.972 189 Q CA 1.391 57.170 55.803 -0.038 0.000 0.847 189 Q CB -0.094 28.660 28.738 0.027 0.000 0.903 189 Q HN 0.472 nan 8.270 nan 0.000 0.433 190 E N 0.792 120.968 120.200 -0.040 0.000 2.106 190 E HA -0.133 4.217 4.350 0.001 0.000 0.192 190 E C 1.936 178.571 176.600 0.058 0.000 0.984 190 E CA 0.899 57.296 56.400 -0.005 0.000 0.806 190 E CB -0.046 29.654 29.700 0.000 0.000 0.750 190 E HN 0.314 nan 8.360 nan 0.000 0.458 191 R N 0.452 120.962 120.500 0.017 0.000 2.075 191 R HA -0.017 4.323 4.340 0.001 0.000 0.232 191 R C 2.360 178.660 176.300 -0.001 0.000 1.126 191 R CA 1.096 57.206 56.100 0.016 0.000 0.963 191 R CB -0.301 30.008 30.300 0.015 0.000 0.858 191 R HN 0.088 nan 8.270 nan 0.000 0.435 192 A N 0.630 123.409 122.820 -0.068 0.000 1.902 192 A HA -0.236 4.084 4.320 0.001 0.000 0.217 192 A C 2.005 179.668 177.584 0.131 0.000 1.181 192 A CA 1.306 53.306 52.037 -0.061 0.000 0.623 192 A CB -0.782 17.995 19.000 -0.371 0.000 0.818 192 A HN 0.505 nan 8.150 nan 0.000 0.443 193 Y N 0.207 120.537 120.300 0.049 0.000 2.145 193 Y HA -0.257 4.294 4.550 0.001 0.000 0.286 193 Y C 2.546 178.522 175.900 0.126 0.000 1.145 193 Y CA 2.239 60.389 58.100 0.082 0.000 1.148 193 Y CB -0.107 38.150 38.460 -0.338 0.000 0.981 193 Y HN 0.285 nan 8.280 nan 0.000 0.507 194 Q N -0.301 119.480 119.800 -0.032 0.000 2.119 194 Q HA -0.127 4.213 4.340 0.001 0.000 0.201 194 Q C 2.237 178.164 176.000 -0.122 0.000 0.972 194 Q CA 1.910 57.635 55.803 -0.130 0.000 0.847 194 Q CB -0.713 28.023 28.738 -0.003 0.000 0.903 194 Q HN 0.505 nan 8.270 nan 0.000 0.433 195 T N 1.801 116.315 114.554 -0.068 0.000 2.708 195 T HA -0.058 4.292 4.350 0.001 0.000 0.266 195 T C 2.073 176.676 174.700 -0.162 0.000 1.037 195 T CA 0.821 62.870 62.100 -0.085 0.000 1.146 195 T CB -0.215 68.633 68.868 -0.034 0.000 0.865 195 T HN 0.163 nan 8.240 nan 0.000 0.435 196 L N 0.717 121.849 121.223 -0.152 0.000 2.093 196 L HA -0.066 4.275 4.340 0.001 0.000 0.208 196 L C 2.685 179.212 176.870 -0.572 0.000 1.085 196 L CA 1.235 55.882 54.840 -0.322 0.000 0.755 196 L CB -0.469 41.497 42.059 -0.155 0.000 0.904 196 L HN 0.230 nan 8.230 nan 0.000 0.435 197 K N 0.826 120.958 120.400 -0.447 0.000 2.032 197 K HA -0.197 4.123 4.320 0.001 0.000 0.209 197 K C 2.132 178.599 176.600 -0.223 0.000 1.048 197 K CA 1.424 57.487 56.287 -0.372 0.000 0.927 197 K CB -0.103 32.280 32.500 -0.194 0.000 0.712 197 K HN 0.235 nan 8.250 nan 0.000 0.441 198 L N 0.684 121.774 121.223 -0.222 0.000 2.083 198 L HA -0.176 4.165 4.340 0.001 0.000 0.209 198 L C 2.376 179.070 176.870 -0.294 0.000 1.083 198 L CA 1.022 55.742 54.840 -0.200 0.000 0.752 198 L CB -0.317 41.647 42.059 -0.158 0.000 0.899 198 L HN 0.246 nan 8.230 nan 0.000 0.433 199 I N -0.844 119.486 120.570 -0.399 0.000 2.193 199 I HA -0.257 3.913 4.170 0.001 0.000 0.240 199 I C 2.248 177.800 176.117 -0.942 0.000 1.084 199 I CA 0.936 61.891 61.300 -0.575 0.000 1.365 199 I CB -0.172 37.495 38.000 -0.554 0.000 1.064 199 I HN 0.135 nan 8.210 nan 0.000 0.410 200 L N 0.548 121.217 121.223 -0.924 0.000 2.131 200 L HA -0.179 4.161 4.340 0.001 0.000 0.210 200 L C 2.491 179.126 176.870 -0.392 0.000 1.092 200 L CA 1.569 55.870 54.840 -0.897 0.000 0.759 200 L CB -0.927 40.665 42.059 -0.778 0.000 0.903 200 L HN 0.271 nan 8.230 nan 0.000 0.435 201 E N 0.172 120.213 120.200 -0.266 0.000 2.204 201 E HA -0.220 4.131 4.350 0.001 0.000 0.195 201 E C 1.431 177.850 176.600 -0.301 0.000 0.990 201 E CA 1.213 57.397 56.400 -0.360 0.000 0.821 201 E CB -0.051 29.459 29.700 -0.316 0.000 0.750 201 E HN 0.676 nan 8.360 nan 0.000 0.477 202 N N -0.865 117.650 118.700 -0.307 0.000 2.412 202 N HA -0.039 4.701 4.740 0.001 0.000 0.184 202 N C -0.069 175.393 175.510 -0.080 0.000 1.101 202 N CA -0.355 52.575 53.050 -0.200 0.000 0.881 202 N CB 0.196 38.562 38.487 -0.202 0.000 0.969 202 N HN 0.019 nan 8.380 nan 0.000 0.459 203 Y N 1.736 121.934 120.300 -0.170 0.000 2.279 203 Y HA -0.029 4.522 4.550 0.001 0.000 0.350 203 Y C 1.111 176.975 175.900 -0.061 0.000 1.288 203 Y CA -0.989 57.014 58.100 -0.161 0.000 1.547 203 Y CB 0.045 38.293 38.460 -0.353 0.000 1.381 203 Y HN -0.027 nan 8.280 nan 0.000 0.630 204 D N -0.235 120.277 120.400 0.187 0.000 2.372 204 D HA -0.021 4.619 4.640 0.001 0.000 0.243 204 D C 0.957 177.343 176.300 0.143 0.000 1.121 204 D CA 0.431 54.508 54.000 0.127 0.000 0.898 204 D CB 1.102 41.968 40.800 0.109 0.000 1.202 204 D HN 0.611 nan 8.370 nan 0.000 0.428 205 S N 2.166 117.922 115.700 0.094 0.000 2.469 205 S HA -0.160 4.311 4.470 0.001 0.000 0.238 205 S C 1.062 175.731 174.600 0.115 0.000 0.998 205 S CA 0.915 59.170 58.200 0.092 0.000 0.957 205 S CB -0.160 63.073 63.200 0.055 0.000 0.764 205 S HN 0.611 nan 8.310 nan 0.000 0.514 206 E N 0.045 120.317 120.200 0.119 0.000 2.474 206 E HA 0.092 4.443 4.350 0.001 0.000 0.195 206 E C 0.180 176.868 176.600 0.145 0.000 1.039 206 E CA -0.234 56.233 56.400 0.113 0.000 0.881 206 E CB 0.057 29.803 29.700 0.076 0.000 0.970 206 E HN 0.588 nan 8.360 nan 0.000 0.486 207 H N 0.410 119.530 119.070 0.083 0.000 2.848 207 H HA -0.046 4.510 4.556 0.001 0.000 0.317 207 H C 0.616 176.045 175.328 0.168 0.000 1.046 207 H CA 0.164 56.261 56.048 0.081 0.000 1.470 207 H CB 0.377 30.138 29.762 -0.002 0.000 1.483 207 H HN 0.105 nan 8.280 nan 0.000 0.548 208 F N 4.772 124.679 119.950 -0.072 0.000 2.091 208 F HA -0.244 4.284 4.527 0.001 0.000 0.299 208 F C 1.962 177.953 175.800 0.318 0.000 1.103 208 F CA 2.039 60.099 58.000 0.101 0.000 1.228 208 F CB 0.207 39.209 39.000 0.003 0.000 0.984 208 F HN 0.675 nan 8.300 nan 0.000 0.477 209 E N 0.229 120.763 120.200 0.556 0.000 2.106 209 E HA -0.177 4.173 4.350 0.001 0.000 0.192 209 E C 1.194 178.000 176.600 0.343 0.000 0.984 209 E CA 0.669 57.329 56.400 0.434 0.000 0.806 209 E CB -0.177 29.821 29.700 0.497 0.000 0.750 209 E HN 0.345 nan 8.360 nan 0.000 0.458 213 W N 2.667 124.012 121.300 0.075 0.000 2.363 213 W HA -0.031 4.630 4.660 0.001 0.000 0.296 213 W C 2.133 178.600 176.519 -0.086 0.000 1.212 213 W CA 2.403 59.644 57.345 -0.174 0.000 1.260 213 W CB -0.344 28.723 29.460 -0.656 0.000 1.131 213 W HN 0.276 nan 8.180 nan 0.000 0.530 214 E N -0.113 120.303 120.200 0.361 0.000 2.072 214 E HA -0.222 4.129 4.350 0.001 0.000 0.191 214 E C 2.030 178.708 176.600 0.131 0.000 0.985 214 E CA 1.260 57.861 56.400 0.334 0.000 0.801 214 E CB -0.350 29.531 29.700 0.300 0.000 0.750 214 E HN 0.217 nan 8.360 nan 0.000 0.452 215 K N 0.977 121.394 120.400 0.027 0.000 2.057 215 K HA -0.135 4.185 4.320 0.001 0.000 0.207 215 K C 1.647 178.189 176.600 -0.098 0.000 1.049 215 K CA 1.019 57.270 56.287 -0.060 0.000 0.931 215 K CB 0.247 32.663 32.500 -0.139 0.000 0.714 215 K HN -0.144 nan 8.250 nan 0.000 0.440 216 K N 0.687 120.982 120.400 -0.175 0.000 2.487 216 K HA 0.043 4.363 4.320 0.001 0.000 0.192 216 K C 0.020 176.709 176.600 0.148 0.000 1.027 216 K CA 0.262 56.501 56.287 -0.080 0.000 1.054 216 K CB 0.143 32.515 32.500 -0.214 0.000 0.824 216 K HN 0.222 nan 8.250 nan 0.000 0.510 217 R N 0.028 120.585 120.500 0.094 0.000 3.531 217 R HA -0.167 4.174 4.340 0.001 0.000 0.280 217 R C 0.833 177.227 176.300 0.157 0.000 1.130 217 R CA 0.190 56.391 56.100 0.169 0.000 0.757 217 R CB -2.424 27.979 30.300 0.173 0.000 1.218 217 R HN 0.138 nan 8.270 nan 0.000 0.454 218 L N -0.922 120.195 121.223 -0.177 0.000 2.291 218 L HA -0.059 4.282 4.340 0.001 0.000 0.214 218 L C 1.874 178.644 176.870 -0.168 0.000 1.120 218 L CA 1.067 55.536 54.840 -0.618 0.000 0.799 218 L CB -0.179 40.972 42.059 -1.513 0.000 0.925 218 L HN 0.151 nan 8.230 nan 0.000 0.446 219 F N 0.462 120.518 119.950 0.178 0.000 2.163 219 F HA -0.153 4.374 4.527 0.001 0.000 0.297 219 F C 2.407 178.295 175.800 0.146 0.000 1.094 219 F CA 1.060 59.185 58.000 0.209 0.000 1.290 219 F CB -0.396 38.709 39.000 0.175 0.000 1.017 219 F HN 0.007 nan 8.300 nan 0.000 0.483 220 E N 0.607 121.000 120.200 0.321 0.000 2.150 220 E HA -0.007 4.343 4.350 0.001 0.000 0.193 220 E C 1.171 177.893 176.600 0.203 0.000 0.985 220 E CA 0.720 57.252 56.400 0.221 0.000 0.814 220 E CB -0.530 29.274 29.700 0.175 0.000 0.752 220 E HN 0.247 nan 8.360 nan 0.000 0.466 221 A N 1.134 124.099 122.820 0.242 0.000 2.448 221 A HA 0.023 4.343 4.320 0.001 0.000 0.239 221 A C 0.860 178.584 177.584 0.233 0.000 1.080 221 A CA -0.077 52.099 52.037 0.232 0.000 0.779 221 A CB 0.185 19.358 19.000 0.288 0.000 1.026 221 A HN 0.139 nan 8.150 nan 0.000 0.499 222 N N -0.518 118.284 118.700 0.170 0.000 2.415 222 N HA 0.026 4.766 4.740 0.001 0.000 0.176 222 N C 0.203 175.821 175.510 0.180 0.000 1.042 222 N CA 1.170 54.315 53.050 0.157 0.000 0.902 222 N CB 0.051 38.597 38.487 0.098 0.000 0.986 222 N HN 0.818 nan 8.380 nan 0.000 0.447 223 S N -1.120 114.634 115.700 0.090 0.000 2.615 223 S HA 0.278 4.749 4.470 0.001 0.000 0.269 223 S C 0.413 174.709 174.600 -0.506 0.000 1.161 223 S CA -0.786 57.359 58.200 -0.093 0.000 0.817 223 S CB 1.247 64.422 63.200 -0.040 0.000 1.131 223 S HN -0.078 nan 8.310 nan 0.000 0.467 224 L N 1.294 121.967 121.223 -0.917 0.000 2.056 224 L HA 0.183 4.523 4.340 0.001 0.000 0.207 224 L C 2.444 179.203 176.870 -0.185 0.000 1.078 224 L CA 2.372 56.660 54.840 -0.919 0.000 0.749 224 L CB -0.834 40.633 42.059 -0.988 0.000 0.901 224 L HN 1.006 nan 8.230 nan 0.000 0.433 225 E N -0.669 119.478 120.200 -0.088 0.000 2.072 225 E HA -0.287 4.064 4.350 0.001 0.000 0.191 225 E C 2.111 178.858 176.600 0.245 0.000 0.985 225 E CA 1.286 57.766 56.400 0.134 0.000 0.801 225 E CB -0.147 29.600 29.700 0.079 0.000 0.750 225 E HN 0.673 nan 8.360 nan 0.000 0.452 226 E N -0.211 120.066 120.200 0.128 0.000 2.077 226 E HA -0.222 4.128 4.350 0.001 0.000 0.193 226 E C 1.828 178.496 176.600 0.114 0.000 0.989 226 E CA 1.320 57.800 56.400 0.134 0.000 0.800 226 E CB -0.357 29.390 29.700 0.078 0.000 0.746 226 E HN 0.427 nan 8.360 nan 0.000 0.452 227 W N 0.609 121.848 121.300 -0.101 0.000 2.318 227 W HA -0.313 4.347 4.660 0.001 0.000 0.313 227 W C 2.053 178.495 176.519 -0.128 0.000 1.221 227 W CA 2.182 59.441 57.345 -0.142 0.000 1.266 227 W CB -0.823 28.473 29.460 -0.273 0.000 1.150 227 W HN 0.238 nan 8.180 nan 0.000 0.496 228 Y N -0.341 119.745 120.300 -0.357 0.000 2.165 228 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 228 Y C 2.047 177.526 175.900 -0.703 0.000 1.155 228 Y CA 2.553 60.207 58.100 -0.743 0.000 1.164 228 Y CB -1.106 37.066 38.460 -0.479 0.000 0.978 228 Y HN 0.095 nan 8.280 nan 0.000 0.513 229 Y N -2.148 117.986 120.300 -0.277 0.000 2.448 229 Y HA -0.049 4.502 4.550 0.001 0.000 0.289 229 Y C 2.308 178.035 175.900 -0.289 0.000 1.114 229 Y CA 0.980 58.908 58.100 -0.286 0.000 1.235 229 Y CB -0.098 38.322 38.460 -0.066 0.000 1.045 229 Y HN -0.088 nan 8.280 nan 0.000 0.554 230 V N 0.111 119.950 119.914 -0.126 0.000 2.535 230 V HA -0.099 4.021 4.120 0.001 0.000 0.246 230 V C 0.204 176.156 176.094 -0.236 0.000 1.045 230 V CA 1.263 63.486 62.300 -0.129 0.000 1.058 230 V CB -0.272 31.517 31.823 -0.055 0.000 0.689 230 V HN 0.374 nan 8.190 nan 0.000 0.461 231 E N 1.112 121.056 120.200 -0.428 0.000 2.908 231 E HA 0.462 4.812 4.350 0.001 0.000 0.291 231 E C -0.719 175.374 176.600 -0.846 0.000 1.154 231 E CA -0.306 55.806 56.400 -0.481 0.000 0.784 231 E CB 0.890 30.423 29.700 -0.279 0.000 1.500 231 E HN 0.335 nan 8.360 nan 0.000 0.382 232 N N 0.000 118.245 118.700 -0.758 0.000 1.763 232 N HA 0.000 4.740 4.740 0.001 0.000 0.220 232 N CA 0.000 52.541 53.050 -0.848 0.000 0.885 232 N CB 0.000 37.656 38.487 -1.385 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667