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 1ofp_1_D DATA FIRST_RESID 20 DATA SEQUENCE EEDVRILGYD PLASPALLQV QIPATPTSLE TAKRGRREAI DIITGKDDRV DATA SEQUENCE LVIVGPCSIH DLEAAQEYAL RLKKLSDELK GDLSIIMRAY LXXXXXXXXW DATA SEQUENCE KGLINDPDVX NTFNINKGLQ SARQLFVNLT NIGLPIGSEM LDTISPQYLA DATA SEQUENCE DLVSFGAIGA RTTESQLHRE LASGLSFPVG FKNXXXXXLN VAVDACQAAA DATA SEQUENCE HSHHFMGVTK HGVAAITTTK GNEHCFVILR GXXXXXNYDA KSVAEAKAQL DATA SEQUENCE PAGSNGLMID YXXXXXXXXF RNQPKVNDVV CEQIANGENA ITGVMIESNI DATA SEQUENCE NEGNQGIXXX XXXXXKYGVS ITDACIGWET TEDVLRKLAA AVRQRREVNK 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.605 176.600 0.009 0.000 1.382 20 E CA 0.000 56.404 56.400 0.007 0.000 0.976 20 E CB 0.000 29.705 29.700 0.008 0.000 0.812 21 E N -1.850 118.357 120.200 0.013 0.000 2.447 21 E HA 0.612 4.962 4.350 0.000 0.000 0.279 21 E C 0.588 177.201 176.600 0.020 0.000 1.053 21 E CA 0.860 57.270 56.400 0.017 0.000 0.840 21 E CB 0.090 29.804 29.700 0.023 0.000 1.409 21 E HN 1.831 nan 8.360 nan 0.000 0.461 22 D N -2.407 118.007 120.400 0.023 0.000 2.983 22 D HA 0.044 4.684 4.640 0.000 0.000 0.225 22 D C 1.453 177.746 176.300 -0.012 0.000 1.174 22 D CA 2.486 56.493 54.000 0.011 0.000 0.831 22 D CB -2.516 38.309 40.800 0.042 0.000 1.104 22 D HN 2.100 nan 8.370 nan 0.000 0.421 23 V N -1.422 118.485 119.914 -0.012 0.000 3.141 23 V HA 0.149 4.269 4.120 0.000 0.000 0.265 23 V C 2.257 178.331 176.094 -0.033 0.000 1.126 23 V CA 2.060 64.348 62.300 -0.019 0.000 1.141 23 V CB -0.190 31.625 31.823 -0.013 0.000 0.743 23 V HN 0.653 nan 8.190 nan 0.000 0.492 24 R N -0.262 120.214 120.500 -0.039 0.000 2.509 24 R HA 0.361 4.701 4.340 0.000 0.000 0.300 24 R C -0.466 175.784 176.300 -0.082 0.000 0.985 24 R CA -0.207 55.861 56.100 -0.053 0.000 1.092 24 R CB 0.849 31.123 30.300 -0.042 0.000 1.237 24 R HN 0.409 nan 8.270 nan 0.000 0.546 25 I N 2.261 122.769 120.570 -0.102 0.000 2.291 25 I HA 0.071 4.241 4.170 0.000 0.000 0.290 25 I C 1.489 177.487 176.117 -0.199 0.000 1.050 25 I CA -0.119 61.069 61.300 -0.186 0.000 1.245 25 I CB 1.068 38.929 38.000 -0.231 0.000 1.405 25 I HN 0.079 nan 8.210 nan 0.000 0.478 26 L N 5.473 126.584 121.223 -0.187 0.000 2.005 26 L HA 0.043 4.383 4.340 0.000 0.000 0.207 26 L C 1.266 178.032 176.870 -0.174 0.000 1.072 26 L CA 1.065 55.816 54.840 -0.148 0.000 0.744 26 L CB -0.270 41.717 42.059 -0.120 0.000 0.895 26 L HN 0.768 nan 8.230 nan 0.000 0.433 27 G N -2.938 105.709 108.800 -0.255 0.000 2.490 27 G HA2 0.416 4.376 3.960 0.000 0.000 0.308 27 G HA3 0.416 4.376 3.960 0.000 0.000 0.308 27 G C -2.141 172.495 174.900 -0.440 0.000 1.286 27 G CA -0.611 44.303 45.100 -0.310 0.000 0.825 27 G HN -0.124 nan 8.290 nan 0.000 0.479 28 Y N 0.423 120.716 120.300 -0.011 0.000 2.376 28 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 28 Y C -0.562 175.335 175.900 -0.005 0.000 0.965 28 Y CA -0.827 57.267 58.100 -0.009 0.000 1.078 28 Y CB 2.473 40.929 38.460 -0.006 0.000 1.193 28 Y HN 0.257 nan 8.280 nan 0.000 0.452 29 D N 3.650 124.138 120.400 0.146 0.000 2.269 29 D HA 0.378 5.018 4.640 0.000 0.000 0.244 29 D C -2.365 173.982 176.300 0.077 0.000 0.992 29 D CA -1.333 52.717 54.000 0.083 0.000 0.894 29 D CB 1.672 42.503 40.800 0.052 0.000 1.248 29 D HN 0.322 nan 8.370 nan 0.000 0.468 30 P HA 0.360 nan 4.420 nan 0.000 0.277 30 P C -0.975 176.346 177.300 0.036 0.000 1.240 30 P CA -0.639 62.484 63.100 0.038 0.000 0.798 30 P CB 1.024 32.739 31.700 0.025 0.000 0.979 31 L N 1.281 122.528 121.223 0.040 0.000 2.410 31 L HA 0.652 4.992 4.340 0.000 0.000 0.270 31 L C -0.410 176.502 176.870 0.069 0.000 0.983 31 L CA -0.794 54.075 54.840 0.049 0.000 0.822 31 L CB 1.639 43.736 42.059 0.063 0.000 1.285 31 L HN 0.580 nan 8.230 nan 0.000 0.409 32 A N 2.990 125.856 122.820 0.077 0.000 2.445 32 A HA 0.531 4.851 4.320 0.000 0.000 0.242 32 A C 0.416 178.118 177.584 0.196 0.000 1.075 32 A CA 0.339 52.437 52.037 0.100 0.000 0.777 32 A CB -0.069 18.988 19.000 0.094 0.000 1.013 32 A HN 0.971 nan 8.150 nan 0.000 0.493 33 S N 1.929 117.695 115.700 0.110 0.000 2.614 33 S HA 0.356 4.826 4.470 0.000 0.000 0.265 33 S C -1.982 172.606 174.600 -0.020 0.000 1.303 33 S CA -0.752 57.482 58.200 0.057 0.000 1.000 33 S CB 0.559 63.748 63.200 -0.019 0.000 0.935 33 S HN 0.423 nan 8.310 nan 0.000 0.551 34 P HA -0.055 nan 4.420 nan 0.000 0.216 34 P C 1.543 178.764 177.300 -0.132 0.000 1.150 34 P CA 1.956 64.742 63.100 -0.524 0.000 0.837 34 P CB -0.206 31.125 31.700 -0.617 0.000 0.786 35 A N -0.823 121.974 122.820 -0.038 0.000 1.898 35 A HA -0.164 4.156 4.320 0.000 0.000 0.216 35 A C 2.126 179.736 177.584 0.042 0.000 1.181 35 A CA 1.424 53.489 52.037 0.047 0.000 0.620 35 A CB -1.628 17.500 19.000 0.215 0.000 0.819 35 A HN 0.158 nan 8.150 nan 0.000 0.442 36 L N -0.566 120.675 121.223 0.029 0.000 2.027 36 L HA -0.034 4.306 4.340 0.000 0.000 0.206 36 L C 2.159 179.059 176.870 0.050 0.000 1.074 36 L CA 1.509 56.366 54.840 0.028 0.000 0.745 36 L CB -0.391 41.674 42.059 0.011 0.000 0.898 36 L HN 0.351 nan 8.230 nan 0.000 0.433 37 L N -0.757 120.516 121.223 0.083 0.000 2.141 37 L HA -0.218 4.122 4.340 0.000 0.000 0.209 37 L C 2.508 179.423 176.870 0.075 0.000 1.094 37 L CA 1.497 56.398 54.840 0.102 0.000 0.763 37 L CB -0.428 41.755 42.059 0.207 0.000 0.908 37 L HN 0.518 nan 8.230 nan 0.000 0.437 38 Q N -1.245 118.589 119.800 0.057 0.000 2.226 38 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 38 Q C 2.141 178.165 176.000 0.040 0.000 0.975 38 Q CA 1.268 57.098 55.803 0.046 0.000 0.866 38 Q CB 0.135 28.891 28.738 0.030 0.000 0.915 38 Q HN 0.380 nan 8.270 nan 0.000 0.440 39 V N 0.300 120.237 119.914 0.038 0.000 2.446 39 V HA -0.207 3.913 4.120 0.000 0.000 0.244 39 V C 1.966 178.078 176.094 0.030 0.000 1.039 39 V CA 1.479 63.798 62.300 0.032 0.000 1.045 39 V CB -0.373 31.468 31.823 0.030 0.000 0.681 39 V HN 0.341 nan 8.190 nan 0.000 0.459 40 Q N -0.265 119.555 119.800 0.032 0.000 2.170 40 Q HA 0.015 4.355 4.340 0.000 0.000 0.203 40 Q C 0.463 176.481 176.000 0.029 0.000 0.976 40 Q CA 1.114 56.934 55.803 0.028 0.000 0.858 40 Q CB 0.117 28.873 28.738 0.030 0.000 0.907 40 Q HN 0.545 nan 8.270 nan 0.000 0.433 41 I N 1.307 121.898 120.570 0.035 0.000 2.782 41 I HA 0.265 4.435 4.170 0.000 0.000 0.279 41 I C -2.502 173.640 176.117 0.041 0.000 1.247 41 I CA -2.093 59.228 61.300 0.035 0.000 1.062 41 I CB 1.271 39.292 38.000 0.034 0.000 1.421 41 I HN -0.156 nan 8.210 nan 0.000 0.558 42 P HA 0.272 nan 4.420 nan 0.000 0.276 42 P C -0.228 177.097 177.300 0.042 0.000 1.244 42 P CA -0.269 62.854 63.100 0.038 0.000 0.801 42 P CB 0.952 32.670 31.700 0.031 0.000 1.006 43 A N 1.515 124.362 122.820 0.045 0.000 2.340 43 A HA 0.544 4.864 4.320 0.000 0.000 0.268 43 A C 0.615 178.222 177.584 0.039 0.000 1.100 43 A CA -0.143 51.924 52.037 0.050 0.000 0.803 43 A CB -0.408 18.625 19.000 0.056 0.000 1.043 43 A HN 0.636 nan 8.150 nan 0.000 0.488 44 T N -0.246 114.330 114.554 0.036 0.000 2.849 44 T HA 0.398 4.748 4.350 0.000 0.000 0.284 44 T C -1.972 172.744 174.700 0.028 0.000 1.004 44 T CA -1.209 60.908 62.100 0.029 0.000 1.021 44 T CB 0.620 69.504 68.868 0.026 0.000 1.013 44 T HN 0.309 nan 8.240 nan 0.000 0.527 45 P HA -0.015 nan 4.420 nan 0.000 0.218 45 P C 1.520 178.832 177.300 0.021 0.000 1.149 45 P CA 0.918 64.031 63.100 0.021 0.000 0.817 45 P CB -0.133 31.578 31.700 0.017 0.000 0.785 46 T N -1.371 113.195 114.554 0.019 0.000 2.812 46 T HA -0.093 4.257 4.350 0.000 0.000 0.264 46 T C 1.994 176.706 174.700 0.020 0.000 1.042 46 T CA 1.457 63.568 62.100 0.017 0.000 1.140 46 T CB -0.860 68.017 68.868 0.015 0.000 0.870 46 T HN 0.061 nan 8.240 nan 0.000 0.445 47 S N 1.201 116.917 115.700 0.025 0.000 2.359 47 S HA -0.087 4.383 4.470 0.000 0.000 0.223 47 S C 1.945 176.564 174.600 0.031 0.000 1.039 47 S CA 0.934 59.152 58.200 0.031 0.000 1.042 47 S CB -0.438 62.788 63.200 0.043 0.000 0.915 47 S HN 0.160 nan 8.310 nan 0.000 0.439 48 L N 1.403 122.646 121.223 0.034 0.000 2.027 48 L HA -0.006 4.334 4.340 0.000 0.000 0.206 48 L C 2.485 179.374 176.870 0.032 0.000 1.074 48 L CA 1.727 56.589 54.840 0.037 0.000 0.745 48 L CB -1.383 40.698 42.059 0.036 0.000 0.898 48 L HN 0.247 nan 8.230 nan 0.000 0.433 49 E N -0.775 119.441 120.200 0.025 0.000 2.106 49 E HA -0.149 4.201 4.350 0.000 0.000 0.192 49 E C 2.055 178.666 176.600 0.018 0.000 0.984 49 E CA 1.553 57.966 56.400 0.022 0.000 0.806 49 E CB -0.136 29.575 29.700 0.017 0.000 0.750 49 E HN 0.388 nan 8.360 nan 0.000 0.458 50 T N 0.265 114.827 114.554 0.014 0.000 2.684 50 T HA -0.191 4.159 4.350 0.000 0.000 0.267 50 T C 1.807 176.511 174.700 0.006 0.000 1.036 50 T CA 1.759 63.863 62.100 0.007 0.000 1.148 50 T CB -0.569 68.301 68.868 0.004 0.000 0.863 50 T HN 0.357 nan 8.240 nan 0.000 0.436 51 A N 1.554 124.381 122.820 0.011 0.000 1.902 51 A HA -0.030 4.290 4.320 0.000 0.000 0.217 51 A C 2.569 180.172 177.584 0.032 0.000 1.181 51 A CA 2.481 54.525 52.037 0.012 0.000 0.623 51 A CB -1.099 17.915 19.000 0.022 0.000 0.818 51 A HN 0.565 nan 8.150 nan 0.000 0.443 52 K N 0.123 120.547 120.400 0.040 0.000 2.057 52 K HA -0.103 4.217 4.320 0.000 0.000 0.207 52 K C 2.217 178.838 176.600 0.035 0.000 1.049 52 K CA 1.731 58.046 56.287 0.047 0.000 0.931 52 K CB -0.708 31.818 32.500 0.043 0.000 0.714 52 K HN 0.631 nan 8.250 nan 0.000 0.440 53 R N -0.199 120.315 120.500 0.023 0.000 2.073 53 R HA -0.074 4.266 4.340 0.000 0.000 0.234 53 R C 2.662 178.968 176.300 0.010 0.000 1.134 53 R CA 1.748 57.856 56.100 0.014 0.000 0.952 53 R CB -0.940 29.365 30.300 0.008 0.000 0.850 53 R HN 0.459 nan 8.270 nan 0.000 0.433 54 G N 0.486 109.292 108.800 0.009 0.000 2.442 54 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 54 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 54 G C 1.410 176.324 174.900 0.024 0.000 1.141 54 G CA 0.774 45.877 45.100 0.006 0.000 0.763 54 G HN 0.334 nan 8.290 nan 0.000 0.554 55 R N -0.142 120.388 120.500 0.049 0.000 2.073 55 R HA 0.029 4.369 4.340 0.000 0.000 0.234 55 R C 2.848 179.164 176.300 0.027 0.000 1.134 55 R CA 1.136 57.282 56.100 0.077 0.000 0.952 55 R CB -0.295 30.076 30.300 0.118 0.000 0.850 55 R HN 0.264 nan 8.270 nan 0.000 0.433 56 R N 0.740 121.250 120.500 0.017 0.000 2.091 56 R HA -0.164 4.176 4.340 0.000 0.000 0.238 56 R C 2.124 178.406 176.300 -0.030 0.000 1.136 56 R CA 1.643 57.739 56.100 -0.008 0.000 0.959 56 R CB -0.190 30.112 30.300 0.003 0.000 0.856 56 R HN 0.404 nan 8.270 nan 0.000 0.437 57 E N 0.191 120.377 120.200 -0.023 0.000 2.152 57 E HA -0.117 4.233 4.350 0.000 0.000 0.192 57 E C 2.013 178.579 176.600 -0.056 0.000 0.983 57 E CA 0.892 57.270 56.400 -0.037 0.000 0.818 57 E CB -0.028 29.654 29.700 -0.030 0.000 0.758 57 E HN 0.350 nan 8.360 nan 0.000 0.467 58 A N 1.312 124.103 122.820 -0.049 0.000 1.898 58 A HA -0.158 4.162 4.320 0.000 0.000 0.216 58 A C 2.165 179.681 177.584 -0.114 0.000 1.181 58 A CA 0.970 52.964 52.037 -0.073 0.000 0.620 58 A CB -0.518 18.483 19.000 0.003 0.000 0.819 58 A HN 0.110 nan 8.150 nan 0.000 0.442 59 I N -0.019 120.472 120.570 -0.131 0.000 2.142 59 I HA -0.265 3.905 4.170 0.000 0.000 0.240 59 I C 1.972 177.994 176.117 -0.160 0.000 1.078 59 I CA 1.592 62.744 61.300 -0.247 0.000 1.343 59 I CB -0.536 37.247 38.000 -0.361 0.000 1.046 59 I HN 0.249 nan 8.210 nan 0.000 0.405 60 D N 0.948 121.284 120.400 -0.107 0.000 2.149 60 D HA -0.219 4.421 4.640 0.000 0.000 0.194 60 D C 2.144 178.403 176.300 -0.068 0.000 1.001 60 D CA 1.607 55.568 54.000 -0.066 0.000 0.849 60 D CB -0.299 40.473 40.800 -0.046 0.000 0.939 60 D HN 0.379 nan 8.370 nan 0.000 0.449 61 I N 0.743 121.260 120.570 -0.088 0.000 2.286 61 I HA -0.158 4.012 4.170 0.000 0.000 0.245 61 I C 2.419 178.470 176.117 -0.111 0.000 1.104 61 I CA 0.659 61.903 61.300 -0.094 0.000 1.397 61 I CB -0.198 37.736 38.000 -0.110 0.000 1.072 61 I HN 0.036 nan 8.210 nan 0.000 0.417 62 I N -1.316 119.162 120.570 -0.153 0.000 3.059 62 I HA -0.070 4.100 4.170 0.000 0.000 0.270 62 I C 2.019 178.094 176.117 -0.070 0.000 1.238 62 I CA 1.205 62.398 61.300 -0.179 0.000 1.478 62 I CB -0.546 37.242 38.000 -0.353 0.000 1.097 62 I HN 0.158 nan 8.210 nan 0.000 0.455 63 T N -2.257 112.272 114.554 -0.042 0.000 3.144 63 T HA 0.430 4.780 4.350 0.000 0.000 0.249 63 T C 1.495 176.199 174.700 0.006 0.000 1.089 63 T CA 0.283 62.391 62.100 0.014 0.000 0.989 63 T CB 0.088 68.981 68.868 0.042 0.000 0.992 63 T HN 0.707 nan 8.240 nan 0.000 0.540 64 G N 1.722 110.514 108.800 -0.015 0.000 2.143 64 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 64 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 64 G C 0.737 175.633 174.900 -0.007 0.000 0.981 64 G CA 0.408 45.504 45.100 -0.008 0.000 0.665 64 G HN 0.561 nan 8.290 nan 0.000 0.528 65 K N -0.469 119.924 120.400 -0.011 0.000 2.305 65 K HA 0.120 4.440 4.320 0.000 0.000 0.199 65 K C 0.495 177.087 176.600 -0.013 0.000 1.047 65 K CA 0.868 57.150 56.287 -0.008 0.000 0.976 65 K CB 0.222 32.717 32.500 -0.008 0.000 0.765 65 K HN 0.389 nan 8.250 nan 0.000 0.474 66 D N 0.259 120.646 120.400 -0.022 0.000 2.646 66 D HA 0.009 4.649 4.640 0.000 0.000 0.245 66 D C -0.531 175.753 176.300 -0.025 0.000 1.099 66 D CA -0.705 53.281 54.000 -0.023 0.000 0.849 66 D CB 1.567 42.349 40.800 -0.030 0.000 1.448 66 D HN -0.026 nan 8.370 nan 0.000 0.489 67 D N 1.932 122.320 120.400 -0.020 0.000 2.339 67 D HA 0.018 4.658 4.640 0.000 0.000 0.217 67 D C 0.286 176.573 176.300 -0.022 0.000 1.050 67 D CA -0.094 53.895 54.000 -0.018 0.000 0.856 67 D CB -0.001 40.792 40.800 -0.011 0.000 0.922 67 D HN 0.191 nan 8.370 nan 0.000 0.518 68 R N -0.068 120.415 120.500 -0.028 0.000 2.801 68 R HA 0.417 4.757 4.340 0.000 0.000 0.273 68 R C -0.205 176.069 176.300 -0.043 0.000 1.080 68 R CA -0.516 55.564 56.100 -0.033 0.000 1.197 68 R CB 0.916 31.194 30.300 -0.035 0.000 1.109 68 R HN -0.081 nan 8.270 nan 0.000 0.535 69 V N 2.321 122.208 119.914 -0.045 0.000 2.472 69 V HA 0.174 4.294 4.120 0.000 0.000 0.290 69 V C -0.383 175.661 176.094 -0.083 0.000 1.037 69 V CA -0.798 61.467 62.300 -0.059 0.000 0.908 69 V CB 1.588 33.386 31.823 -0.042 0.000 0.985 69 V HN 0.397 nan 8.190 nan 0.000 0.454 70 L N 6.284 127.438 121.223 -0.114 0.000 2.290 70 L HA 0.531 4.871 4.340 0.000 0.000 0.284 70 L C -0.372 176.399 176.870 -0.165 0.000 1.078 70 L CA 0.409 55.159 54.840 -0.149 0.000 0.815 70 L CB 1.320 43.258 42.059 -0.201 0.000 1.162 70 L HN 0.436 nan 8.230 nan 0.000 0.435 71 V N 6.951 126.770 119.914 -0.158 0.000 2.350 71 V HA 0.396 4.516 4.120 0.000 0.000 0.285 71 V C -0.207 175.777 176.094 -0.183 0.000 1.014 71 V CA -0.632 61.569 62.300 -0.164 0.000 0.831 71 V CB 1.375 33.130 31.823 -0.114 0.000 1.000 71 V HN 0.484 nan 8.190 nan 0.000 0.433 72 I N 5.747 126.179 120.570 -0.230 0.000 2.304 72 I HA 0.488 4.658 4.170 0.000 0.000 0.291 72 I C -0.095 175.937 176.117 -0.143 0.000 1.018 72 I CA -0.423 60.750 61.300 -0.213 0.000 1.260 72 I CB 1.254 39.083 38.000 -0.286 0.000 1.390 72 I HN 0.345 nan 8.210 nan 0.000 0.475 73 V N 6.127 125.995 119.914 -0.076 0.000 2.612 73 V HA 0.953 5.073 4.120 0.000 0.000 0.301 73 V C -0.181 175.942 176.094 0.048 0.000 1.059 73 V CA 0.360 62.650 62.300 -0.016 0.000 0.886 73 V CB 1.386 33.226 31.823 0.029 0.000 1.007 73 V HN 1.057 nan 8.190 nan 0.000 0.426 74 G N 6.483 115.261 108.800 -0.036 0.000 2.344 74 G HA2 0.354 4.314 3.960 0.000 0.000 0.282 74 G HA3 0.354 4.314 3.960 0.000 0.000 0.282 74 G C -3.502 171.217 174.900 -0.302 0.000 1.281 74 G CA -0.502 44.498 45.100 -0.166 0.000 0.877 74 G HN 0.580 nan 8.290 nan 0.000 0.494 75 P HA 0.194 nan 4.420 nan 0.000 0.266 75 P C 1.306 178.470 177.300 -0.227 0.000 1.195 75 P CA 0.039 62.953 63.100 -0.310 0.000 0.768 75 P CB 1.033 32.551 31.700 -0.304 0.000 0.838 76 C N 2.394 121.598 119.300 -0.159 0.000 2.413 76 C HA -0.052 4.408 4.460 0.000 0.000 0.277 76 C C 0.888 175.869 174.990 -0.015 0.000 1.265 76 C CA 1.735 60.684 59.018 -0.115 0.000 1.752 76 C CB -1.424 26.281 27.740 -0.058 0.000 1.998 76 C HN 0.747 nan 8.230 nan 0.000 0.489 77 S N -1.115 114.616 115.700 0.052 0.000 2.547 77 S HA 0.651 5.121 4.470 0.000 0.000 0.270 77 S C -1.159 173.566 174.600 0.208 0.000 1.150 77 S CA -0.747 57.568 58.200 0.191 0.000 0.850 77 S CB 0.823 64.229 63.200 0.343 0.000 1.118 77 S HN 0.343 nan 8.310 nan 0.000 0.461 78 I N 3.568 124.283 120.570 0.241 0.000 2.336 78 I HA 0.367 4.537 4.170 0.000 0.000 0.292 78 I C 1.070 177.418 176.117 0.385 0.000 0.991 78 I CA -0.707 60.711 61.300 0.196 0.000 1.227 78 I CB 1.200 39.264 38.000 0.107 0.000 1.366 78 I HN 0.974 nan 8.210 nan 0.000 0.466 79 H N 3.164 122.339 119.070 0.174 0.000 3.046 79 H HA 0.250 4.806 4.556 -0.000 0.000 0.262 79 H C -0.607 174.762 175.328 0.068 0.000 1.044 79 H CA -0.198 55.957 56.048 0.179 0.000 1.209 79 H CB 0.736 30.434 29.762 -0.106 0.000 1.507 79 H HN 0.475 nan 8.280 nan 0.000 0.507 80 D N 1.014 121.137 120.400 -0.462 0.000 2.686 80 D HA 0.138 4.778 4.640 0.000 0.000 0.249 80 D C 0.644 176.839 176.300 -0.175 0.000 1.260 80 D CA -0.619 53.180 54.000 -0.335 0.000 0.910 80 D CB 1.647 42.101 40.800 -0.576 0.000 1.323 80 D HN -0.053 nan 8.370 nan 0.000 0.561 81 L N 3.719 124.904 121.223 -0.064 0.000 2.191 81 L HA -0.028 4.312 4.340 0.000 0.000 0.212 81 L C 2.517 179.379 176.870 -0.013 0.000 1.103 81 L CA 2.332 57.160 54.840 -0.019 0.000 0.769 81 L CB -0.871 41.194 42.059 0.010 0.000 0.908 81 L HN 0.711 nan 8.230 nan 0.000 0.438 82 E N -0.823 119.372 120.200 -0.009 0.000 2.140 82 E HA 0.095 4.445 4.350 0.000 0.000 0.191 82 E C 2.326 178.957 176.600 0.051 0.000 0.973 82 E CA 0.883 57.305 56.400 0.037 0.000 0.829 82 E CB -0.829 28.909 29.700 0.063 0.000 0.781 82 E HN 0.455 nan 8.360 nan 0.000 0.466 83 A N 1.141 123.955 122.820 -0.011 0.000 1.917 83 A HA 0.155 4.475 4.320 0.000 0.000 0.219 83 A C 2.773 180.313 177.584 -0.072 0.000 1.182 83 A CA 2.657 54.609 52.037 -0.142 0.000 0.633 83 A CB -0.701 18.016 19.000 -0.472 0.000 0.819 83 A HN 1.018 nan 8.150 nan 0.000 0.448 84 A N -1.545 121.234 122.820 -0.069 0.000 2.014 84 A HA -0.047 4.273 4.320 0.000 0.000 0.218 84 A C 2.070 179.679 177.584 0.041 0.000 1.163 84 A CA 1.775 53.798 52.037 -0.022 0.000 0.652 84 A CB -0.332 18.649 19.000 -0.032 0.000 0.808 84 A HN 0.517 nan 8.150 nan 0.000 0.449 85 Q N -0.083 119.734 119.800 0.028 0.000 2.230 85 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 85 Q C 1.986 177.993 176.000 0.012 0.000 0.963 85 Q CA 1.798 57.618 55.803 0.027 0.000 0.866 85 Q CB -0.244 28.507 28.738 0.022 0.000 0.931 85 Q HN 0.622 nan 8.270 nan 0.000 0.452 86 E N -1.304 118.908 120.200 0.019 0.000 2.072 86 E HA -0.176 4.174 4.350 0.000 0.000 0.190 86 E C 1.794 178.326 176.600 -0.112 0.000 0.982 86 E CA 1.087 57.472 56.400 -0.025 0.000 0.803 86 E CB -0.688 29.037 29.700 0.041 0.000 0.755 86 E HN 0.709 nan 8.360 nan 0.000 0.453 87 Y N 0.900 121.091 120.300 -0.181 0.000 2.081 87 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 87 Y C 2.455 178.214 175.900 -0.235 0.000 1.163 87 Y CA 2.578 60.526 58.100 -0.252 0.000 1.135 87 Y CB -0.862 37.502 38.460 -0.160 0.000 0.970 87 Y HN 0.316 nan 8.280 nan 0.000 0.498 88 A N -0.006 122.859 122.820 0.075 0.000 1.883 88 A HA -0.204 4.116 4.320 0.000 0.000 0.217 88 A C 2.084 179.607 177.584 -0.101 0.000 1.186 88 A CA 1.877 53.934 52.037 0.034 0.000 0.624 88 A CB -1.168 17.866 19.000 0.057 0.000 0.822 88 A HN 0.479 nan 8.150 nan 0.000 0.444 89 L N -0.099 121.055 121.223 -0.116 0.000 2.013 89 L HA -0.194 4.146 4.340 0.000 0.000 0.212 89 L C 2.650 179.396 176.870 -0.206 0.000 1.073 89 L CA 1.973 56.734 54.840 -0.132 0.000 0.753 89 L CB -1.051 40.940 42.059 -0.113 0.000 0.890 89 L HN 0.399 nan 8.230 nan 0.000 0.432 90 R N -1.281 118.990 120.500 -0.382 0.000 2.092 90 R HA -0.159 4.181 4.340 0.000 0.000 0.231 90 R C 2.125 178.217 176.300 -0.345 0.000 1.119 90 R CA 1.120 56.914 56.100 -0.510 0.000 0.970 90 R CB -0.586 29.026 30.300 -1.147 0.000 0.864 90 R HN 0.222 nan 8.270 nan 0.000 0.440 91 L N 1.531 122.521 121.223 -0.388 0.000 2.093 91 L HA -0.134 4.206 4.340 0.000 0.000 0.208 91 L C 2.193 179.063 176.870 0.000 0.000 1.085 91 L CA 1.805 56.590 54.840 -0.092 0.000 0.755 91 L CB -0.305 41.689 42.059 -0.109 0.000 0.904 91 L HN -0.097 nan 8.230 nan 0.000 0.435 92 K N 0.096 120.470 120.400 -0.043 0.000 2.031 92 K HA -0.176 4.144 4.320 0.000 0.000 0.205 92 K C 2.202 178.800 176.600 -0.004 0.000 1.049 92 K CA 1.606 57.884 56.287 -0.016 0.000 0.939 92 K CB -0.425 32.060 32.500 -0.026 0.000 0.717 92 K HN 0.215 nan 8.250 nan 0.000 0.438 93 K N 0.566 120.957 120.400 -0.014 0.000 2.015 93 K HA -0.191 4.129 4.320 0.000 0.000 0.216 93 K C 2.025 178.650 176.600 0.042 0.000 1.052 93 K CA 1.865 58.157 56.287 0.008 0.000 0.937 93 K CB -0.472 32.025 32.500 -0.005 0.000 0.719 93 K HN 0.325 nan 8.250 nan 0.000 0.446 94 L N 0.866 122.144 121.223 0.091 0.000 2.083 94 L HA -0.179 4.161 4.340 0.000 0.000 0.209 94 L C 2.636 179.536 176.870 0.050 0.000 1.083 94 L CA 1.811 56.710 54.840 0.099 0.000 0.752 94 L CB -0.591 41.574 42.059 0.176 0.000 0.899 94 L HN 0.356 nan 8.230 nan 0.000 0.433 95 S N -0.168 115.560 115.700 0.046 0.000 2.359 95 S HA -0.246 4.224 4.470 0.000 0.000 0.224 95 S C 1.568 176.174 174.600 0.010 0.000 1.035 95 S CA 1.846 60.058 58.200 0.021 0.000 1.018 95 S CB -0.274 62.936 63.200 0.016 0.000 0.876 95 S HN 0.478 nan 8.310 nan 0.000 0.448 96 D N 0.903 121.309 120.400 0.010 0.000 2.149 96 D HA -0.114 4.526 4.640 0.000 0.000 0.198 96 D C 1.950 178.253 176.300 0.005 0.000 0.990 96 D CA 1.405 55.408 54.000 0.005 0.000 0.839 96 D CB -0.473 40.330 40.800 0.004 0.000 0.948 96 D HN 0.740 nan 8.370 nan 0.000 0.460 97 E N -0.082 120.123 120.200 0.009 0.000 2.072 97 E HA -0.071 4.279 4.350 0.000 0.000 0.191 97 E C 1.444 178.044 176.600 -0.000 0.000 0.985 97 E CA 0.556 56.959 56.400 0.006 0.000 0.801 97 E CB 0.071 29.777 29.700 0.010 0.000 0.750 97 E HN 0.232 nan 8.360 nan 0.000 0.452 98 L N 1.077 122.299 121.223 -0.001 0.000 2.685 98 L HA 0.157 4.497 4.340 0.000 0.000 0.233 98 L C 1.630 178.494 176.870 -0.010 0.000 1.173 98 L CA -0.072 54.764 54.840 -0.008 0.000 0.961 98 L CB -0.004 42.047 42.059 -0.013 0.000 1.217 98 L HN 0.071 nan 8.230 nan 0.000 0.478 99 K N -0.110 120.286 120.400 -0.008 0.000 2.365 99 K HA 0.019 4.339 4.320 0.000 0.000 0.199 99 K C 1.839 178.431 176.600 -0.013 0.000 1.045 99 K CA 1.048 57.328 56.287 -0.011 0.000 0.962 99 K CB -0.240 32.255 32.500 -0.008 0.000 0.759 99 K HN 0.170 nan 8.250 nan 0.000 0.469 100 G N 0.643 109.437 108.800 -0.011 0.000 2.511 100 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 100 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 100 G C 1.214 176.106 174.900 -0.013 0.000 1.133 100 G CA 0.860 45.954 45.100 -0.011 0.000 0.792 100 G HN 0.553 nan 8.290 nan 0.000 0.539 101 D N -0.257 120.134 120.400 -0.015 0.000 2.455 101 D HA 0.559 5.199 4.640 0.000 0.000 0.228 101 D C 0.832 177.118 176.300 -0.024 0.000 1.070 101 D CA 0.079 54.069 54.000 -0.017 0.000 0.881 101 D CB 0.186 40.977 40.800 -0.015 0.000 1.087 101 D HN 0.251 nan 8.370 nan 0.000 0.498 102 L N 0.151 121.358 121.223 -0.026 0.000 2.381 102 L HA 0.582 4.922 4.340 0.000 0.000 0.268 102 L C -0.597 176.251 176.870 -0.037 0.000 0.997 102 L CA -0.951 53.868 54.840 -0.035 0.000 0.818 102 L CB 2.543 44.581 42.059 -0.035 0.000 1.310 102 L HN 0.057 nan 8.230 nan 0.000 0.416 103 S N 2.845 118.515 115.700 -0.050 0.000 2.474 103 S HA 0.653 5.123 4.470 0.000 0.000 0.321 103 S C -0.664 173.897 174.600 -0.064 0.000 1.080 103 S CA -0.413 57.756 58.200 -0.052 0.000 1.106 103 S CB 0.324 63.487 63.200 -0.061 0.000 0.984 103 S HN 0.434 nan 8.310 nan 0.000 0.464 104 I N 5.749 126.291 120.570 -0.047 0.000 2.377 104 I HA 0.507 4.677 4.170 0.000 0.000 0.293 104 I C -0.495 175.596 176.117 -0.043 0.000 0.987 104 I CA -0.607 60.666 61.300 -0.045 0.000 1.185 104 I CB 1.531 39.522 38.000 -0.014 0.000 1.341 104 I HN 0.538 nan 8.210 nan 0.000 0.455 105 I N 6.374 126.907 120.570 -0.061 0.000 2.498 105 I HA 0.368 4.538 4.170 0.000 0.000 0.290 105 I C -0.293 175.809 176.117 -0.024 0.000 1.032 105 I CA -0.664 60.606 61.300 -0.050 0.000 1.073 105 I CB 2.115 40.062 38.000 -0.089 0.000 1.251 105 I HN 0.539 nan 8.210 nan 0.000 0.426 106 M N 5.937 125.538 119.600 0.002 0.000 2.185 106 M HA 0.372 4.852 4.480 0.000 0.000 0.357 106 M C -0.339 175.967 176.300 0.010 0.000 1.260 106 M CA -0.172 55.148 55.300 0.032 0.000 1.124 106 M CB 0.508 33.142 32.600 0.057 0.000 1.600 106 M HN 0.474 nan 8.290 nan 0.000 0.467 107 R N 3.796 124.290 120.500 -0.009 0.000 2.389 107 R HA 0.459 4.799 4.340 0.000 0.000 0.295 107 R C -0.556 175.758 176.300 0.024 0.000 1.075 107 R CA -0.168 55.934 56.100 0.002 0.000 1.005 107 R CB 0.495 30.627 30.300 -0.282 0.000 0.987 107 R HN 0.730 nan 8.270 nan 0.000 0.452 108 A N 3.931 126.868 122.820 0.195 0.000 3.030 108 A HA 0.303 4.623 4.320 0.000 0.000 0.335 108 A C -1.366 176.444 177.584 0.376 0.000 1.089 108 A CA -0.641 51.496 52.037 0.167 0.000 0.807 108 A CB 0.319 19.277 19.000 -0.071 0.000 1.099 108 A HN 0.534 nan 8.150 nan 0.000 0.474 109 Y N 1.132 121.475 120.300 0.072 0.000 2.320 109 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 109 Y C 0.293 176.237 175.900 0.075 0.000 1.055 109 Y CA -1.296 56.850 58.100 0.077 0.000 1.143 109 Y CB 1.000 39.490 38.460 0.050 0.000 1.193 109 Y HN 0.436 nan 8.280 nan 0.000 0.477 120 K N 2.791 123.101 120.400 -0.151 0.000 2.459 120 K HA 0.642 4.962 4.320 0.000 0.000 0.193 120 K C 1.036 177.337 176.600 -0.499 0.000 1.030 120 K CA 1.478 57.638 56.287 -0.212 0.000 1.026 120 K CB -0.161 32.282 32.500 -0.095 0.000 0.809 120 K HN 1.607 nan 8.250 nan 0.000 0.504 121 G N -1.234 106.845 108.800 -1.201 0.000 2.298 121 G HA2 0.061 4.021 3.960 0.000 0.000 0.309 121 G HA3 0.061 4.021 3.960 0.000 0.000 0.309 121 G C 0.287 174.391 174.900 -1.326 0.000 1.279 121 G CA -0.094 44.021 45.100 -1.641 0.000 1.042 121 G HN 0.685 nan 8.290 nan 0.000 0.480 122 L N 0.509 121.355 121.223 -0.629 0.000 2.141 122 L HA 0.285 4.625 4.340 0.000 0.000 0.209 122 L C 2.689 179.459 176.870 -0.166 0.000 1.094 122 L CA 2.184 56.922 54.840 -0.169 0.000 0.763 122 L CB -0.528 41.532 42.059 0.001 0.000 0.908 122 L HN 0.595 nan 8.230 nan 0.000 0.437 123 I N -0.470 119.976 120.570 -0.208 0.000 2.202 123 I HA -0.266 3.904 4.170 0.000 0.000 0.242 123 I C 2.141 178.173 176.117 -0.142 0.000 1.091 123 I CA 1.614 62.811 61.300 -0.171 0.000 1.368 123 I CB -0.306 37.585 38.000 -0.182 0.000 1.058 123 I HN 0.383 nan 8.210 nan 0.000 0.410 124 N N 0.006 118.602 118.700 -0.173 0.000 2.300 124 N HA -0.148 4.592 4.740 0.000 0.000 0.179 124 N C 0.106 175.599 175.510 -0.029 0.000 1.016 124 N CA 1.064 54.071 53.050 -0.072 0.000 0.876 124 N CB 0.322 38.764 38.487 -0.075 0.000 0.979 124 N HN 0.147 nan 8.380 nan 0.000 0.432 125 D N -1.393 118.912 120.400 -0.158 0.000 2.668 125 D HA 0.192 4.832 4.640 0.000 0.000 0.247 125 D C -2.299 174.011 176.300 0.018 0.000 1.268 125 D CA -1.329 52.588 54.000 -0.138 0.000 0.842 125 D CB 1.035 41.667 40.800 -0.280 0.000 1.399 125 D HN 0.057 nan 8.370 nan 0.000 0.530 126 P HA 0.051 nan 4.420 nan 0.000 0.229 126 P C 0.706 178.072 177.300 0.110 0.000 1.160 126 P CA 0.842 63.997 63.100 0.091 0.000 0.777 126 P CB 0.513 32.231 31.700 0.030 0.000 0.814 127 D N -0.253 120.181 120.400 0.056 0.000 2.384 127 D HA 0.435 5.075 4.640 0.000 0.000 0.268 127 D C 0.717 177.037 176.300 0.033 0.000 1.288 127 D CA 0.992 55.011 54.000 0.032 0.000 1.013 127 D CB -0.037 40.761 40.800 -0.004 0.000 0.919 127 D HN -0.056 nan 8.370 nan 0.000 0.270 131 T N -2.098 112.254 114.554 -0.337 0.000 3.040 131 T HA 0.169 4.519 4.350 0.000 0.000 0.250 131 T C 0.586 175.290 174.700 0.007 0.000 1.058 131 T CA 0.089 62.130 62.100 -0.099 0.000 0.988 131 T CB -0.410 68.430 68.868 -0.048 0.000 0.993 131 T HN 0.375 nan 8.240 nan 0.000 0.519 132 F N 1.335 121.294 119.950 0.014 0.000 3.090 132 F HA -0.164 4.363 4.527 -0.000 0.000 0.282 132 F C 0.509 176.297 175.800 -0.020 0.000 0.923 132 F CA 0.050 58.044 58.000 -0.010 0.000 0.977 132 F CB -2.357 36.634 39.000 -0.015 0.000 0.954 132 F HN 0.285 nan 8.300 nan 0.000 0.695 133 N N 1.851 120.585 118.700 0.056 0.000 2.671 133 N HA 0.201 4.941 4.740 0.000 0.000 0.274 133 N C 1.028 176.543 175.510 0.008 0.000 1.188 133 N CA 0.210 53.279 53.050 0.033 0.000 1.065 133 N CB -0.044 38.448 38.487 0.009 0.000 1.415 133 N HN 0.490 nan 8.380 nan 0.000 0.511 134 I N 1.246 121.823 120.570 0.013 0.000 2.353 134 I HA -0.220 3.950 4.170 0.000 0.000 0.248 134 I C 1.899 177.971 176.117 -0.075 0.000 1.119 134 I CA 0.482 61.761 61.300 -0.035 0.000 1.417 134 I CB -0.047 37.933 38.000 -0.034 0.000 1.078 134 I HN 0.436 nan 8.210 nan 0.000 0.421 135 N N 1.033 119.701 118.700 -0.053 0.000 2.104 135 N HA -0.254 4.486 4.740 0.000 0.000 0.190 135 N C 1.855 177.329 175.510 -0.060 0.000 1.024 135 N CA 1.317 54.329 53.050 -0.064 0.000 0.853 135 N CB -0.260 38.211 38.487 -0.025 0.000 1.008 135 N HN 0.385 nan 8.380 nan 0.000 0.424 136 K N 0.795 121.172 120.400 -0.038 0.000 2.147 136 K HA -0.086 4.234 4.320 0.000 0.000 0.205 136 K C 2.021 178.592 176.600 -0.048 0.000 1.049 136 K CA 1.302 57.570 56.287 -0.032 0.000 0.936 136 K CB -0.243 32.248 32.500 -0.015 0.000 0.722 136 K HN 0.125 nan 8.250 nan 0.000 0.446 137 G N 1.375 110.136 108.800 -0.065 0.000 2.421 137 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 137 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 137 G C 1.480 176.301 174.900 -0.131 0.000 1.171 137 G CA 0.672 45.719 45.100 -0.088 0.000 0.775 137 G HN 0.202 nan 8.290 nan 0.000 0.543 138 L N -0.194 120.926 121.223 -0.172 0.000 2.027 138 L HA -0.104 4.236 4.340 0.000 0.000 0.206 138 L C 3.189 179.971 176.870 -0.148 0.000 1.074 138 L CA 1.236 55.935 54.840 -0.235 0.000 0.745 138 L CB -0.565 41.265 42.059 -0.381 0.000 0.898 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 Q N -0.333 119.411 119.800 -0.095 0.000 2.077 139 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 139 Q C 2.393 178.363 176.000 -0.049 0.000 0.989 139 Q CA 2.124 57.897 55.803 -0.049 0.000 0.853 139 Q CB -0.225 28.499 28.738 -0.024 0.000 0.907 139 Q HN 0.450 nan 8.270 nan 0.000 0.418 140 S N 0.881 116.550 115.700 -0.052 0.000 2.356 140 S HA -0.181 4.289 4.470 0.000 0.000 0.223 140 S C 2.137 176.700 174.600 -0.061 0.000 1.032 140 S CA 1.003 59.182 58.200 -0.036 0.000 1.005 140 S CB -0.479 62.710 63.200 -0.019 0.000 0.867 140 S HN 0.518 nan 8.310 nan 0.000 0.449 141 A N 1.986 124.728 122.820 -0.129 0.000 1.883 141 A HA -0.178 4.142 4.320 0.000 0.000 0.217 141 A C 2.142 179.527 177.584 -0.331 0.000 1.186 141 A CA 1.869 53.751 52.037 -0.259 0.000 0.624 141 A CB -0.619 18.169 19.000 -0.354 0.000 0.822 141 A HN 0.443 nan 8.150 nan 0.000 0.444 142 R N -1.211 119.156 120.500 -0.221 0.000 2.092 142 R HA -0.165 4.175 4.340 0.000 0.000 0.231 142 R C 2.351 178.649 176.300 -0.004 0.000 1.119 142 R CA 1.638 57.660 56.100 -0.129 0.000 0.970 142 R CB -0.216 30.054 30.300 -0.049 0.000 0.864 142 R HN 0.522 nan 8.270 nan 0.000 0.440 143 Q N 0.735 120.535 119.800 0.001 0.000 2.124 143 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 143 Q C 1.925 177.969 176.000 0.073 0.000 0.977 143 Q CA 1.454 57.278 55.803 0.035 0.000 0.850 143 Q CB -0.303 28.446 28.738 0.020 0.000 0.901 143 Q HN 0.374 nan 8.270 nan 0.000 0.429 144 L N -0.755 120.518 121.223 0.083 0.000 2.017 144 L HA -0.108 4.232 4.340 0.000 0.000 0.208 144 L C 1.783 178.817 176.870 0.275 0.000 1.073 144 L CA 1.798 56.732 54.840 0.157 0.000 0.745 144 L CB -0.639 41.530 42.059 0.184 0.000 0.894 144 L HN 0.185 nan 8.230 nan 0.000 0.432 145 F N -1.068 118.893 119.950 0.019 0.000 2.206 145 F HA -0.050 4.477 4.527 0.000 0.000 0.298 145 F C 2.430 178.241 175.800 0.019 0.000 1.090 145 F CA 0.951 58.962 58.000 0.018 0.000 1.323 145 F CB -1.122 37.889 39.000 0.017 0.000 1.028 145 F HN -0.081 nan 8.300 nan 0.000 0.492 146 V N 0.254 120.297 119.914 0.215 0.000 2.270 146 V HA -0.299 3.821 4.120 0.000 0.000 0.245 146 V C 2.032 178.178 176.094 0.087 0.000 1.043 146 V CA 2.010 64.383 62.300 0.122 0.000 1.014 146 V CB -0.811 31.065 31.823 0.088 0.000 0.645 146 V HN 0.329 nan 8.190 nan 0.000 0.447 147 N N 0.183 118.933 118.700 0.083 0.000 2.037 147 N HA -0.240 4.500 4.740 0.000 0.000 0.196 147 N C 1.824 177.362 175.510 0.047 0.000 1.034 147 N CA 1.765 54.849 53.050 0.058 0.000 0.861 147 N CB -0.327 38.196 38.487 0.059 0.000 1.039 147 N HN 0.360 nan 8.380 nan 0.000 0.427 148 L N 0.272 121.528 121.223 0.055 0.000 2.042 148 L HA -0.184 4.156 4.340 0.000 0.000 0.210 148 L C 2.655 179.530 176.870 0.009 0.000 1.076 148 L CA 1.599 56.454 54.840 0.026 0.000 0.749 148 L CB -1.125 40.939 42.059 0.009 0.000 0.893 148 L HN 0.447 nan 8.230 nan 0.000 0.432 149 T N -4.464 110.097 114.554 0.012 0.000 3.043 149 T HA -0.059 4.291 4.350 0.000 0.000 0.263 149 T C 1.596 176.305 174.700 0.014 0.000 1.094 149 T CA 0.807 62.909 62.100 0.003 0.000 1.127 149 T CB -0.372 68.500 68.868 0.006 0.000 0.905 149 T HN 0.143 nan 8.240 nan 0.000 0.490 150 N N 2.174 120.888 118.700 0.024 0.000 2.289 150 N HA -0.040 4.700 4.740 0.000 0.000 0.184 150 N C 1.563 177.081 175.510 0.013 0.000 1.016 150 N CA 1.189 54.252 53.050 0.021 0.000 0.872 150 N CB -0.579 37.923 38.487 0.026 0.000 0.973 150 N HN 0.802 nan 8.380 nan 0.000 0.433 151 I N -4.492 116.084 120.570 0.009 0.000 3.684 151 I HA 0.417 4.587 4.170 0.000 0.000 0.304 151 I C 1.068 177.185 176.117 -0.000 0.000 1.278 151 I CA 0.413 61.714 61.300 0.002 0.000 1.272 151 I CB -0.089 37.909 38.000 -0.002 0.000 1.029 151 I HN 0.046 nan 8.210 nan 0.000 0.458 152 G N 1.477 110.277 108.800 0.001 0.000 2.131 152 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 152 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 152 G C -0.362 174.536 174.900 -0.004 0.000 0.990 152 G CA 0.052 45.151 45.100 -0.001 0.000 0.671 152 G HN 0.351 nan 8.290 nan 0.000 0.521 153 L N 1.859 123.078 121.223 -0.006 0.000 2.272 153 L HA 0.712 5.052 4.340 0.000 0.000 0.289 153 L C -2.062 174.794 176.870 -0.024 0.000 1.032 153 L CA -2.554 52.281 54.840 -0.010 0.000 0.810 153 L CB 1.032 43.089 42.059 -0.003 0.000 1.205 153 L HN -0.100 nan 8.230 nan 0.000 0.422 154 P HA 0.301 nan 4.420 nan 0.000 0.272 154 P C -0.882 176.377 177.300 -0.070 0.000 1.223 154 P CA -0.110 62.963 63.100 -0.045 0.000 0.784 154 P CB 0.658 32.341 31.700 -0.029 0.000 0.923 155 I N -1.504 118.990 120.570 -0.126 0.000 2.892 155 I HA 0.940 5.110 4.170 0.000 0.000 0.306 155 I C -0.453 175.573 176.117 -0.152 0.000 1.078 155 I CA -1.124 60.067 61.300 -0.182 0.000 1.032 155 I CB 2.580 40.356 38.000 -0.373 0.000 1.229 155 I HN 0.373 nan 8.210 nan 0.000 0.435 156 G N 1.482 110.248 108.800 -0.056 0.000 2.667 156 G HA2 0.614 4.574 3.960 0.000 0.000 0.298 156 G HA3 0.614 4.574 3.960 0.000 0.000 0.298 156 G C -1.778 173.207 174.900 0.142 0.000 1.377 156 G CA -0.522 44.665 45.100 0.145 0.000 0.964 156 G HN 0.703 nan 8.290 nan 0.000 0.493 157 S N -0.772 114.910 115.700 -0.029 0.000 2.556 157 S HA 0.592 5.062 4.470 0.000 0.000 0.271 157 S C -0.981 173.320 174.600 -0.498 0.000 1.135 157 S CA -0.445 57.634 58.200 -0.201 0.000 0.858 157 S CB 2.134 65.332 63.200 -0.002 0.000 1.114 157 S HN 0.550 nan 8.310 nan 0.000 0.468 158 E N 2.896 122.544 120.200 -0.920 0.000 2.223 158 E HA 0.305 4.655 4.350 0.000 0.000 0.282 158 E C -0.519 175.887 176.600 -0.324 0.000 1.046 158 E CA -0.253 55.731 56.400 -0.693 0.000 0.857 158 E CB 0.840 30.079 29.700 -0.767 0.000 1.055 158 E HN 0.519 nan 8.360 nan 0.000 0.409 159 M N 4.456 123.936 119.600 -0.201 0.000 2.111 159 M HA 0.277 4.757 4.480 0.000 0.000 0.351 159 M C 1.074 177.377 176.300 0.005 0.000 1.214 159 M CA 0.106 55.367 55.300 -0.065 0.000 1.120 159 M CB -0.009 32.577 32.600 -0.022 0.000 1.443 159 M HN 0.595 nan 8.290 nan 0.000 0.429 160 L N 1.002 122.232 121.223 0.011 0.000 2.269 160 L HA 0.225 4.565 4.340 0.000 0.000 0.200 160 L C 0.866 177.856 176.870 0.200 0.000 1.069 160 L CA 1.181 56.068 54.840 0.078 0.000 0.804 160 L CB -0.447 41.608 42.059 -0.007 0.000 0.987 160 L HN 0.586 nan 8.230 nan 0.000 0.468 161 D N -0.445 119.998 120.400 0.072 0.000 2.193 161 D HA 0.274 4.914 4.640 0.000 0.000 0.249 161 D C 0.984 177.277 176.300 -0.011 0.000 1.034 161 D CA 0.503 54.520 54.000 0.030 0.000 0.902 161 D CB 1.982 42.787 40.800 0.007 0.000 1.182 161 D HN 0.340 nan 8.370 nan 0.000 0.436 162 T N 0.625 115.140 114.554 -0.065 0.000 3.144 162 T HA 0.210 4.560 4.350 0.000 0.000 0.249 162 T C 1.688 176.400 174.700 0.020 0.000 1.089 162 T CA -0.027 62.034 62.100 -0.064 0.000 0.989 162 T CB -0.089 68.702 68.868 -0.128 0.000 0.992 162 T HN 0.428 nan 8.240 nan 0.000 0.540 163 I N 1.144 121.746 120.570 0.054 0.000 4.032 163 I HA 0.044 4.214 4.170 0.000 0.000 0.313 163 I C 2.549 178.780 176.117 0.190 0.000 1.272 163 I CA 0.535 61.901 61.300 0.110 0.000 1.307 163 I CB 0.203 38.274 38.000 0.119 0.000 1.155 163 I HN 0.337 nan 8.210 nan 0.000 0.431 164 S N 1.645 117.437 115.700 0.154 0.000 2.423 164 S HA 0.019 4.489 4.470 0.000 0.000 0.231 164 S C -0.540 174.182 174.600 0.203 0.000 1.014 164 S CA 0.587 58.903 58.200 0.193 0.000 0.965 164 S CB -1.388 61.826 63.200 0.023 0.000 0.785 164 S HN 0.178 nan 8.310 nan 0.000 0.495 165 P HA -0.083 nan 4.420 nan 0.000 0.216 165 P C 1.635 179.018 177.300 0.138 0.000 1.150 165 P CA 1.102 64.295 63.100 0.154 0.000 0.837 165 P CB -0.152 31.628 31.700 0.133 0.000 0.786 166 Q N -1.693 118.155 119.800 0.081 0.000 2.234 166 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 166 Q C 1.869 177.799 176.000 -0.117 0.000 0.980 166 Q CA 1.549 57.327 55.803 -0.041 0.000 0.869 166 Q CB -0.742 27.916 28.738 -0.132 0.000 0.912 166 Q HN 0.482 nan 8.270 nan 0.000 0.436 167 Y N -1.076 119.234 120.300 0.018 0.000 2.395 167 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 167 Y C 1.777 177.675 175.900 -0.003 0.000 1.123 167 Y CA 0.563 58.661 58.100 -0.004 0.000 1.227 167 Y CB 0.478 38.915 38.460 -0.039 0.000 1.012 167 Y HN 0.028 nan 8.280 nan 0.000 0.552 168 L N -2.173 119.148 121.223 0.162 0.000 3.039 168 L HA 0.367 4.707 4.340 0.000 0.000 0.269 168 L C 1.963 178.964 176.870 0.218 0.000 1.169 168 L CA 0.592 55.517 54.840 0.142 0.000 0.986 168 L CB -0.933 41.140 42.059 0.024 0.000 1.377 168 L HN 0.077 nan 8.230 nan 0.000 0.575 169 A N 1.044 123.990 122.820 0.210 0.000 2.015 169 A HA -0.186 4.134 4.320 0.000 0.000 0.219 169 A C 1.752 179.476 177.584 0.233 0.000 1.163 169 A CA 1.645 53.855 52.037 0.287 0.000 0.646 169 A CB -0.357 18.843 19.000 0.334 0.000 0.806 169 A HN 0.537 nan 8.150 nan 0.000 0.448 170 D N 0.393 120.890 120.400 0.161 0.000 2.311 170 D HA -0.155 4.485 4.640 0.000 0.000 0.212 170 D C 1.315 177.684 176.300 0.116 0.000 0.972 170 D CA 1.016 55.092 54.000 0.128 0.000 0.887 170 D CB -0.458 40.397 40.800 0.092 0.000 0.915 170 D HN 0.518 nan 8.370 nan 0.000 0.497 171 L N -0.145 121.158 121.223 0.132 0.000 2.693 171 L HA 0.202 4.542 4.340 0.000 0.000 0.235 171 L C 0.351 177.212 176.870 -0.016 0.000 1.127 171 L CA -0.204 54.697 54.840 0.100 0.000 0.914 171 L CB 0.889 43.071 42.059 0.204 0.000 1.193 171 L HN -0.191 nan 8.230 nan 0.000 0.502 172 V N -0.646 119.219 119.914 -0.081 0.000 2.532 172 V HA 0.230 4.350 4.120 0.000 0.000 0.295 172 V C 0.776 176.639 176.094 -0.386 0.000 1.041 172 V CA 0.021 62.119 62.300 -0.337 0.000 0.926 172 V CB 1.818 33.311 31.823 -0.550 0.000 0.992 172 V HN 0.114 nan 8.190 nan 0.000 0.457 173 S N 3.069 118.581 115.700 -0.313 0.000 2.603 173 S HA 0.373 4.843 4.470 0.000 0.000 0.232 173 S C -0.343 174.267 174.600 0.016 0.000 1.016 173 S CA -0.034 58.104 58.200 -0.103 0.000 0.976 173 S CB 0.230 63.429 63.200 -0.002 0.000 0.921 173 S HN 0.635 nan 8.310 nan 0.000 0.516 174 F N 0.502 120.228 119.950 -0.372 0.000 2.650 174 F HA 0.639 5.166 4.527 0.000 0.000 0.310 174 F C -0.834 174.845 175.800 -0.203 0.000 1.112 174 F CA -0.456 57.466 58.000 -0.131 0.000 0.986 174 F CB 0.715 39.718 39.000 0.004 0.000 1.285 174 F HN -0.021 nan 8.300 nan 0.000 0.440 175 G N 2.238 110.335 108.800 -1.173 0.000 2.612 175 G HA2 0.792 4.752 3.960 0.000 0.000 0.298 175 G HA3 0.792 4.752 3.960 0.000 0.000 0.298 175 G C -2.165 172.070 174.900 -1.110 0.000 1.336 175 G CA -0.590 43.970 45.100 -0.901 0.000 0.953 175 G HN 1.080 nan 8.290 nan 0.000 0.482 176 A N 1.176 123.604 122.820 -0.654 0.000 2.355 176 A HA 0.721 5.041 4.320 0.000 0.000 0.317 176 A C -0.709 176.657 177.584 -0.364 0.000 1.094 176 A CA -0.592 51.203 52.037 -0.403 0.000 0.764 176 A CB 1.119 20.089 19.000 -0.050 0.000 1.230 176 A HN 0.526 nan 8.150 nan 0.000 0.448 177 I N 2.712 123.024 120.570 -0.429 0.000 2.315 177 I HA 0.293 4.463 4.170 0.000 0.000 0.291 177 I C 1.260 177.272 176.117 -0.174 0.000 1.006 177 I CA -0.140 60.965 61.300 -0.325 0.000 1.265 177 I CB 0.447 38.182 38.000 -0.442 0.000 1.387 177 I HN 0.787 nan 8.210 nan 0.000 0.475 178 G N 4.285 113.002 108.800 -0.139 0.000 2.630 178 G HA2 0.238 4.198 3.960 0.000 0.000 0.236 178 G HA3 0.238 4.198 3.960 0.000 0.000 0.236 178 G C 0.994 175.871 174.900 -0.039 0.000 1.248 178 G CA 0.175 45.236 45.100 -0.064 0.000 0.844 178 G HN 0.811 nan 8.290 nan 0.000 0.588 179 A N 1.159 123.981 122.820 0.003 0.000 2.070 179 A HA -0.074 4.246 4.320 0.000 0.000 0.220 179 A C 2.367 179.947 177.584 -0.007 0.000 1.159 179 A CA 1.315 53.363 52.037 0.018 0.000 0.656 179 A CB -0.191 18.830 19.000 0.036 0.000 0.800 179 A HN 0.676 nan 8.150 nan 0.000 0.453 180 R N -0.753 119.728 120.500 -0.032 0.000 2.276 180 R HA -0.014 4.326 4.340 0.000 0.000 0.203 180 R C 1.075 177.323 176.300 -0.087 0.000 1.017 180 R CA 1.365 57.438 56.100 -0.044 0.000 1.010 180 R CB -0.040 30.236 30.300 -0.041 0.000 0.900 180 R HN 0.671 nan 8.270 nan 0.000 0.469 181 T N -4.535 109.933 114.554 -0.145 0.000 3.091 181 T HA 0.120 4.470 4.350 0.000 0.000 0.277 181 T C 1.363 176.002 174.700 -0.102 0.000 0.996 181 T CA -0.226 61.724 62.100 -0.249 0.000 0.897 181 T CB 0.672 69.114 68.868 -0.710 0.000 1.109 181 T HN -0.123 nan 8.240 nan 0.000 0.534 182 T N 2.107 116.663 114.554 0.003 0.000 2.720 182 T HA -0.030 4.320 4.350 0.000 0.000 0.268 182 T C 2.242 176.964 174.700 0.037 0.000 1.037 182 T CA 1.933 64.106 62.100 0.121 0.000 1.144 182 T CB -0.481 68.447 68.868 0.100 0.000 0.864 182 T HN 0.762 nan 8.240 nan 0.000 0.444 183 E N 1.071 121.270 120.200 -0.001 0.000 2.502 183 E HA 0.236 4.586 4.350 0.000 0.000 0.194 183 E C 1.153 177.746 176.600 -0.011 0.000 1.062 183 E CA 0.286 56.673 56.400 -0.021 0.000 0.867 183 E CB -0.243 29.445 29.700 -0.020 0.000 0.888 183 E HN 0.427 nan 8.360 nan 0.000 0.510 184 S N 0.002 115.714 115.700 0.021 0.000 2.489 184 S HA 0.219 4.689 4.470 0.000 0.000 0.277 184 S C 1.176 175.798 174.600 0.038 0.000 1.230 184 S CA -0.104 58.132 58.200 0.060 0.000 1.053 184 S CB 1.444 64.752 63.200 0.179 0.000 0.955 184 S HN 0.367 nan 8.310 nan 0.000 0.488 185 Q N 4.584 124.370 119.800 -0.023 0.000 2.152 185 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 185 Q C 1.541 177.441 176.000 -0.167 0.000 0.985 185 Q CA 2.092 57.838 55.803 -0.095 0.000 0.863 185 Q CB -0.386 28.302 28.738 -0.085 0.000 0.904 185 Q HN 0.918 nan 8.270 nan 0.000 0.422 186 L N -1.067 120.066 121.223 -0.150 0.000 2.093 186 L HA -0.157 4.183 4.340 0.000 0.000 0.208 186 L C 2.152 178.791 176.870 -0.385 0.000 1.085 186 L CA 1.361 56.011 54.840 -0.315 0.000 0.755 186 L CB -0.608 41.260 42.059 -0.318 0.000 0.904 186 L HN 0.355 nan 8.230 nan 0.000 0.435 187 H N -0.282 118.705 119.070 -0.139 0.000 2.421 187 H HA -0.083 4.473 4.556 0.000 0.000 0.298 187 H C 2.409 177.723 175.328 -0.024 0.000 1.087 187 H CA 1.237 57.242 56.048 -0.072 0.000 1.330 187 H CB -0.046 29.714 29.762 -0.004 0.000 1.388 187 H HN 0.173 nan 8.280 nan 0.000 0.526 188 R N 0.376 120.895 120.500 0.031 0.000 2.093 188 R HA -0.052 4.288 4.340 0.000 0.000 0.224 188 R C 1.982 178.164 176.300 -0.196 0.000 1.101 188 R CA 1.126 57.222 56.100 -0.007 0.000 0.979 188 R CB 0.089 30.305 30.300 -0.140 0.000 0.877 188 R HN 0.494 nan 8.270 nan 0.000 0.441 189 E N 0.730 120.660 120.200 -0.450 0.000 2.072 189 E HA -0.205 4.145 4.350 0.000 0.000 0.191 189 E C 1.886 178.211 176.600 -0.458 0.000 0.985 189 E CA 0.938 56.955 56.400 -0.638 0.000 0.801 189 E CB -0.109 28.958 29.700 -1.055 0.000 0.750 189 E HN 0.107 nan 8.360 nan 0.000 0.452 190 L N 1.241 122.214 121.223 -0.416 0.000 2.017 190 L HA -0.140 4.200 4.340 0.000 0.000 0.208 190 L C 2.267 179.085 176.870 -0.087 0.000 1.073 190 L CA 2.159 56.869 54.840 -0.217 0.000 0.745 190 L CB -0.653 41.287 42.059 -0.199 0.000 0.894 190 L HN 0.053 nan 8.230 nan 0.000 0.432 191 A N -0.755 122.035 122.820 -0.050 0.000 2.024 191 A HA -0.211 4.109 4.320 0.000 0.000 0.220 191 A C 2.411 179.995 177.584 0.000 0.000 1.164 191 A CA 1.797 53.819 52.037 -0.026 0.000 0.643 191 A CB -1.181 17.897 19.000 0.129 0.000 0.806 191 A HN 0.716 nan 8.150 nan 0.000 0.451 192 S N -1.263 114.466 115.700 0.048 0.000 2.547 192 S HA 0.139 4.609 4.470 0.000 0.000 0.235 192 S C 1.453 176.098 174.600 0.076 0.000 0.980 192 S CA 1.178 59.444 58.200 0.109 0.000 0.941 192 S CB -0.322 63.031 63.200 0.255 0.000 0.763 192 S HN 0.704 nan 8.310 nan 0.000 0.532 193 G N 0.217 109.041 108.800 0.039 0.000 3.104 193 G HA2 0.407 4.367 3.960 0.000 0.000 0.237 193 G HA3 0.407 4.367 3.960 0.000 0.000 0.237 193 G C 0.170 175.022 174.900 -0.080 0.000 1.035 193 G CA -0.498 44.619 45.100 0.027 0.000 0.844 193 G HN 0.433 nan 8.290 nan 0.000 0.531 194 L N 1.683 122.785 121.223 -0.202 0.000 2.380 194 L HA 0.219 4.559 4.340 0.000 0.000 0.273 194 L C 0.912 177.497 176.870 -0.476 0.000 1.138 194 L CA -0.378 54.173 54.840 -0.482 0.000 0.832 194 L CB 1.585 43.126 42.059 -0.863 0.000 1.124 194 L HN -0.055 nan 8.230 nan 0.000 0.454 195 S N 2.843 118.264 115.700 -0.465 0.000 2.840 195 S HA 0.220 4.690 4.470 0.000 0.000 0.235 195 S C -0.383 174.222 174.600 0.008 0.000 0.968 195 S CA -0.126 57.983 58.200 -0.153 0.000 1.026 195 S CB -0.873 62.352 63.200 0.043 0.000 0.788 195 S HN 0.465 nan 8.310 nan 0.000 0.487 196 F N -2.089 117.921 119.950 0.099 0.000 2.711 196 F HA 0.689 5.216 4.527 -0.000 0.000 0.313 196 F C -3.523 172.370 175.800 0.156 0.000 1.141 196 F CA -3.535 54.535 58.000 0.117 0.000 0.941 196 F CB -0.105 38.942 39.000 0.079 0.000 1.349 196 F HN -0.326 nan 8.300 nan 0.000 0.464 197 P HA 0.322 nan 4.420 nan 0.000 0.268 197 P C -1.041 176.495 177.300 0.394 0.000 1.205 197 P CA -0.179 63.206 63.100 0.475 0.000 0.771 197 P CB 1.127 33.147 31.700 0.532 0.000 0.858 198 V N 2.728 122.771 119.914 0.215 0.000 2.588 198 V HA 0.654 4.774 4.120 0.000 0.000 0.304 198 V C 0.604 176.373 176.094 -0.543 0.000 1.042 198 V CA -0.544 61.640 62.300 -0.193 0.000 0.877 198 V CB 1.965 33.610 31.823 -0.296 0.000 0.996 198 V HN 0.706 nan 8.190 nan 0.000 0.425 199 G N 2.604 110.940 108.800 -0.772 0.000 2.389 199 G HA2 0.692 4.652 3.960 0.000 0.000 0.328 199 G HA3 0.692 4.652 3.960 0.000 0.000 0.328 199 G C -1.324 173.168 174.900 -0.679 0.000 1.133 199 G CA -0.321 44.164 45.100 -1.024 0.000 0.891 199 G HN 0.411 nan 8.290 nan 0.000 0.485 200 F N 0.610 120.380 119.950 -0.300 0.000 2.467 200 F HA 0.417 4.944 4.527 -0.000 0.000 0.336 200 F C 0.731 176.489 175.800 -0.070 0.000 1.123 200 F CA -0.761 57.156 58.000 -0.137 0.000 0.964 200 F CB 2.398 41.340 39.000 -0.097 0.000 1.136 200 F HN 0.136 nan 8.300 nan 0.000 0.447 201 K N 3.669 124.146 120.400 0.129 0.000 2.218 201 K HA 0.216 4.537 4.320 0.000 0.000 0.276 201 K C 0.226 176.890 176.600 0.105 0.000 1.022 201 K CA -0.701 55.648 56.287 0.102 0.000 0.946 201 K CB 0.737 33.283 32.500 0.077 0.000 1.000 201 K HN 0.708 nan 8.250 nan 0.000 0.468 209 N N 0.490 119.198 118.700 0.013 0.000 2.223 209 N HA -0.124 4.616 4.740 0.000 0.000 0.185 209 N C 1.755 177.257 175.510 -0.014 0.000 1.016 209 N CA 1.846 54.897 53.050 0.002 0.000 0.863 209 N CB -0.314 38.173 38.487 0.000 0.000 0.983 209 N HN 0.533 nan 8.380 nan 0.000 0.429 210 V N -1.872 118.034 119.914 -0.013 0.000 2.515 210 V HA 0.026 4.146 4.120 0.000 0.000 0.250 210 V C 2.109 178.165 176.094 -0.064 0.000 1.058 210 V CA 1.573 63.851 62.300 -0.035 0.000 1.064 210 V CB -1.186 30.625 31.823 -0.020 0.000 0.675 210 V HN 0.219 nan 8.190 nan 0.000 0.461 211 A N 1.291 124.096 122.820 -0.025 0.000 1.930 211 A HA -0.038 4.282 4.320 0.000 0.000 0.217 211 A C 2.414 179.954 177.584 -0.075 0.000 1.175 211 A CA 2.312 54.333 52.037 -0.027 0.000 0.627 211 A CB -0.785 18.255 19.000 0.065 0.000 0.815 211 A HN 1.099 nan 8.150 nan 0.000 0.443 212 V N -1.954 117.938 119.914 -0.037 0.000 2.488 212 V HA 0.059 4.179 4.120 0.000 0.000 0.246 212 V C 2.082 178.132 176.094 -0.072 0.000 1.046 212 V CA 2.067 64.352 62.300 -0.026 0.000 1.053 212 V CB -1.619 30.212 31.823 0.012 0.000 0.679 212 V HN 0.553 nan 8.190 nan 0.000 0.458 213 D N 0.825 121.175 120.400 -0.084 0.000 2.144 213 D HA -0.014 4.626 4.640 0.000 0.000 0.199 213 D C 2.182 178.370 176.300 -0.187 0.000 0.984 213 D CA 2.077 56.020 54.000 -0.095 0.000 0.834 213 D CB -0.465 40.289 40.800 -0.077 0.000 0.955 213 D HN 0.866 nan 8.370 nan 0.000 0.465 214 A N -0.277 122.343 122.820 -0.332 0.000 1.858 214 A HA -0.027 4.293 4.320 0.000 0.000 0.216 214 A C 2.596 179.762 177.584 -0.698 0.000 1.190 214 A CA 1.842 53.471 52.037 -0.679 0.000 0.617 214 A CB -1.029 17.241 19.000 -1.218 0.000 0.827 214 A HN 0.619 nan 8.150 nan 0.000 0.443 215 C N -1.213 117.768 119.300 -0.532 0.000 2.401 215 C HA -0.086 4.374 4.460 0.000 0.000 0.276 215 C C 3.590 178.553 174.990 -0.044 0.000 1.233 215 C CA 1.831 60.741 59.018 -0.180 0.000 1.753 215 C CB -1.533 26.207 27.740 0.000 0.000 2.029 215 C HN 0.796 nan 8.230 nan 0.000 0.478 216 Q N -0.107 119.672 119.800 -0.035 0.000 2.079 216 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 216 Q C 2.251 178.360 176.000 0.182 0.000 0.974 216 Q CA 2.032 57.873 55.803 0.063 0.000 0.840 216 Q CB -0.976 27.795 28.738 0.056 0.000 0.898 216 Q HN 0.776 nan 8.270 nan 0.000 0.430 217 A N 0.754 123.626 122.820 0.087 0.000 1.930 217 A HA 0.291 4.611 4.320 0.000 0.000 0.217 217 A C 2.668 180.407 177.584 0.258 0.000 1.175 217 A CA 1.935 54.063 52.037 0.150 0.000 0.627 217 A CB -0.692 18.306 19.000 -0.003 0.000 0.815 217 A HN 1.137 nan 8.150 nan 0.000 0.443 218 A N -0.378 122.509 122.820 0.110 0.000 2.066 218 A HA 0.297 4.617 4.320 0.000 0.000 0.218 218 A C 2.311 180.001 177.584 0.178 0.000 1.157 218 A CA 1.502 53.637 52.037 0.164 0.000 0.670 218 A CB -0.683 18.432 19.000 0.193 0.000 0.804 218 A HN 0.951 nan 8.150 nan 0.000 0.453 219 A N -0.763 122.142 122.820 0.141 0.000 2.015 219 A HA -0.022 4.298 4.320 0.000 0.000 0.219 219 A C 1.223 178.801 177.584 -0.010 0.000 1.163 219 A CA 0.462 52.518 52.037 0.032 0.000 0.646 219 A CB -0.556 18.419 19.000 -0.042 0.000 0.806 219 A HN 0.668 nan 8.150 nan 0.000 0.448 220 H N -0.499 118.588 119.070 0.027 0.000 2.546 220 H HA 0.276 4.832 4.556 -0.000 0.000 0.365 220 H C 0.015 175.274 175.328 -0.115 0.000 1.220 220 H CA -0.009 55.992 56.048 -0.078 0.000 1.386 220 H CB 0.893 30.544 29.762 -0.185 0.000 1.510 220 H HN 0.268 nan 8.280 nan 0.000 0.591 221 S N 1.286 116.968 115.700 -0.031 0.000 2.531 221 S HA 0.083 4.553 4.470 0.000 0.000 0.279 221 S C -0.459 174.013 174.600 -0.213 0.000 1.305 221 S CA -0.408 57.759 58.200 -0.055 0.000 1.058 221 S CB -0.103 63.076 63.200 -0.036 0.000 0.899 221 S HN 0.458 nan 8.310 nan 0.000 0.493 222 H N 2.714 121.848 119.070 0.107 0.000 2.771 222 H HA 0.420 4.976 4.556 -0.000 0.000 0.367 222 H C -0.731 174.663 175.328 0.109 0.000 1.172 222 H CA -0.633 55.529 56.048 0.189 0.000 1.186 222 H CB 1.506 31.416 29.762 0.247 0.000 1.790 222 H HN 0.683 nan 8.280 nan 0.000 0.556 223 H N 1.882 121.166 119.070 0.356 0.000 2.800 223 H HA 0.237 4.793 4.556 -0.000 0.000 0.322 223 H C -0.908 174.571 175.328 0.252 0.000 0.979 223 H CA -0.336 55.806 56.048 0.157 0.000 1.277 223 H CB 1.144 30.949 29.762 0.072 0.000 1.484 223 H HN 0.469 nan 8.280 nan 0.000 0.512 224 F N -0.211 119.809 119.950 0.115 0.000 2.711 224 F HA 0.531 5.058 4.527 0.000 0.000 0.313 224 F C -1.135 174.684 175.800 0.031 0.000 1.141 224 F CA -1.424 56.615 58.000 0.065 0.000 0.941 224 F CB 1.322 40.339 39.000 0.027 0.000 1.349 224 F HN 0.122 nan 8.300 nan 0.000 0.464 225 M N 1.845 121.568 119.600 0.205 0.000 2.185 225 M HA 0.592 5.072 4.480 0.000 0.000 0.357 225 M C 0.139 176.527 176.300 0.147 0.000 1.260 225 M CA 0.120 55.470 55.300 0.084 0.000 1.124 225 M CB 0.977 33.631 32.600 0.089 0.000 1.600 225 M HN 0.976 nan 8.290 nan 0.000 0.467 226 G N 1.775 110.591 108.800 0.026 0.000 2.687 226 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 226 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 226 G C -1.805 173.103 174.900 0.014 0.000 1.420 226 G CA -0.550 44.593 45.100 0.071 0.000 0.796 226 G HN 0.489 nan 8.290 nan 0.000 0.485 227 V N 0.996 120.924 119.914 0.024 0.000 2.483 227 V HA 0.591 4.711 4.120 0.000 0.000 0.295 227 V C 0.941 177.021 176.094 -0.024 0.000 1.035 227 V CA -0.275 62.027 62.300 0.003 0.000 0.896 227 V CB 1.336 33.174 31.823 0.024 0.000 0.986 227 V HN 1.123 nan 8.190 nan 0.000 0.447 228 T N 1.784 116.319 114.554 -0.031 0.000 2.816 228 T HA 0.271 4.621 4.350 0.000 0.000 0.282 228 T C 1.159 175.828 174.700 -0.052 0.000 0.993 228 T CA -0.609 61.464 62.100 -0.046 0.000 0.994 228 T CB 0.721 69.565 68.868 -0.040 0.000 1.025 228 T HN 0.381 nan 8.240 nan 0.000 0.529 229 K N 0.042 120.401 120.400 -0.067 0.000 2.144 229 K HA -0.172 4.148 4.320 0.000 0.000 0.209 229 K C 1.828 178.451 176.600 0.038 0.000 1.047 229 K CA 1.629 57.877 56.287 -0.065 0.000 0.927 229 K CB -0.866 31.587 32.500 -0.078 0.000 0.716 229 K HN 0.693 nan 8.250 nan 0.000 0.454 230 H N -1.544 117.479 119.070 -0.079 0.000 2.539 230 H HA 0.204 4.760 4.556 0.000 0.000 0.267 230 H C 0.974 176.272 175.328 -0.049 0.000 0.982 230 H CA 0.677 56.691 56.048 -0.058 0.000 1.146 230 H CB 0.341 30.078 29.762 -0.042 0.000 1.382 230 H HN 0.381 nan 8.280 nan 0.000 0.577 231 G N 0.101 108.925 108.800 0.040 0.000 2.144 231 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 231 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 231 G C 0.212 175.119 174.900 0.013 0.000 0.988 231 G CA 0.332 45.440 45.100 0.014 0.000 0.659 231 G HN 0.500 nan 8.290 nan 0.000 0.522 232 V N -2.023 117.901 119.914 0.016 0.000 2.769 232 V HA 0.966 5.086 4.120 0.000 0.000 0.312 232 V C 0.547 176.639 176.094 -0.003 0.000 1.058 232 V CA -0.516 61.787 62.300 0.005 0.000 0.952 232 V CB 1.707 33.535 31.823 0.008 0.000 1.019 232 V HN 1.761 nan 8.190 nan 0.000 0.445 233 A N 2.653 125.468 122.820 -0.007 0.000 2.401 233 A HA 0.890 5.210 4.320 0.000 0.000 0.259 233 A C 0.392 177.964 177.584 -0.020 0.000 1.103 233 A CA 0.346 52.378 52.037 -0.008 0.000 0.789 233 A CB 0.131 19.128 19.000 -0.005 0.000 1.035 233 A HN 2.419 nan 8.150 nan 0.000 0.491 234 A N 1.773 124.572 122.820 -0.035 0.000 2.588 234 A HA 0.699 5.019 4.320 0.000 0.000 0.290 234 A C -0.842 176.691 177.584 -0.085 0.000 1.136 234 A CA -0.633 51.373 52.037 -0.053 0.000 0.681 234 A CB 0.564 19.527 19.000 -0.062 0.000 1.282 234 A HN 0.743 nan 8.150 nan 0.000 0.421 235 I N 1.737 122.254 120.570 -0.088 0.000 2.312 235 I HA 0.281 4.451 4.170 0.000 0.000 0.291 235 I C -0.058 175.929 176.117 -0.216 0.000 1.031 235 I CA 0.100 61.328 61.300 -0.120 0.000 1.293 235 I CB 1.405 39.381 38.000 -0.041 0.000 1.403 235 I HN 0.525 nan 8.210 nan 0.000 0.484 236 T N 4.637 118.930 114.554 -0.434 0.000 2.771 236 T HA 0.281 4.631 4.350 0.000 0.000 0.291 236 T C 0.159 174.505 174.700 -0.591 0.000 0.954 236 T CA -0.350 61.399 62.100 -0.585 0.000 1.045 236 T CB 0.864 69.155 68.868 -0.961 0.000 0.917 236 T HN 0.478 nan 8.240 nan 0.000 0.484 237 T N 3.335 117.638 114.554 -0.418 0.000 2.794 237 T HA 0.594 4.944 4.350 0.000 0.000 0.280 237 T C 0.564 175.103 174.700 -0.268 0.000 0.987 237 T CA -0.819 61.008 62.100 -0.455 0.000 0.993 237 T CB 1.203 69.796 68.868 -0.458 0.000 0.939 237 T HN 0.755 nan 8.240 nan 0.000 0.449 238 T N -0.953 113.506 114.554 -0.158 0.000 2.952 238 T HA 0.711 5.061 4.350 0.000 0.000 0.286 238 T C 1.162 175.843 174.700 -0.032 0.000 1.024 238 T CA -0.645 61.442 62.100 -0.021 0.000 1.029 238 T CB 1.363 70.328 68.868 0.161 0.000 1.094 238 T HN 0.505 nan 8.240 nan 0.000 0.515 239 K N -0.243 120.149 120.400 -0.013 0.000 2.323 239 K HA 0.617 4.937 4.320 0.000 0.000 0.197 239 K C 1.235 177.828 176.600 -0.011 0.000 1.043 239 K CA 0.397 56.670 56.287 -0.024 0.000 0.997 239 K CB -0.883 31.598 32.500 -0.032 0.000 0.807 239 K HN 2.085 nan 8.250 nan 0.000 0.497 240 G N 0.440 109.256 108.800 0.027 0.000 2.907 240 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 240 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 240 G C -1.169 173.722 174.900 -0.014 0.000 1.115 240 G CA -0.238 44.879 45.100 0.027 0.000 0.760 240 G HN 0.592 nan 8.290 nan 0.000 0.620 241 N N 1.306 120.007 118.700 0.002 0.000 2.518 241 N HA 0.269 5.009 4.740 0.000 0.000 0.254 241 N C 1.405 176.883 175.510 -0.053 0.000 0.979 241 N CA -0.201 52.830 53.050 -0.032 0.000 0.930 241 N CB 1.224 39.727 38.487 0.026 0.000 1.152 241 N HN 0.744 nan 8.380 nan 0.000 0.505 242 E N 2.576 122.652 120.200 -0.206 0.000 2.478 242 E HA -0.135 4.215 4.350 0.000 0.000 0.198 242 E C -0.474 176.066 176.600 -0.100 0.000 1.046 242 E CA 0.942 57.214 56.400 -0.214 0.000 0.870 242 E CB -0.392 29.151 29.700 -0.263 0.000 0.818 242 E HN 0.670 nan 8.360 nan 0.000 0.527 243 H N -0.107 119.046 119.070 0.139 0.000 2.539 243 H HA 0.314 4.870 4.556 -0.000 0.000 0.293 243 H C -0.456 175.070 175.328 0.330 0.000 1.156 243 H CA -0.949 55.224 56.048 0.209 0.000 1.012 243 H CB 0.065 29.936 29.762 0.182 0.000 1.600 243 H HN 0.068 nan 8.280 nan 0.000 0.538 244 C N 1.655 121.194 119.300 0.398 0.000 2.370 244 C HA 0.533 4.993 4.460 0.000 0.000 0.354 244 C C -0.163 175.129 174.990 0.504 0.000 1.218 244 C CA -0.609 58.649 59.018 0.400 0.000 2.154 244 C CB -0.674 27.296 27.740 0.383 0.000 2.391 244 C HN 0.601 nan 8.230 nan 0.000 0.540 245 F N -0.529 119.587 119.950 0.277 0.000 2.668 245 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 245 F C -0.837 175.112 175.800 0.248 0.000 1.117 245 F CA -1.448 56.688 58.000 0.227 0.000 0.951 245 F CB 0.062 39.175 39.000 0.187 0.000 1.323 245 F HN 0.225 nan 8.300 nan 0.000 0.451 246 V N 3.124 123.222 119.914 0.307 0.000 2.521 246 V HA 0.160 4.280 4.120 0.000 0.000 0.286 246 V C 0.314 176.564 176.094 0.260 0.000 1.034 246 V CA -0.031 62.399 62.300 0.218 0.000 1.045 246 V CB 0.612 32.547 31.823 0.186 0.000 0.974 246 V HN 0.602 nan 8.190 nan 0.000 0.480 247 I N 5.996 126.668 120.570 0.169 0.000 2.321 247 I HA 0.272 4.442 4.170 0.000 0.000 0.291 247 I C -0.560 175.651 176.117 0.156 0.000 0.998 247 I CA -0.611 60.801 61.300 0.187 0.000 1.227 247 I CB 1.398 39.486 38.000 0.147 0.000 1.368 247 I HN 0.282 nan 8.210 nan 0.000 0.466 248 L N 7.636 128.958 121.223 0.165 0.000 2.260 248 L HA 0.305 4.645 4.340 0.000 0.000 0.289 248 L C 0.554 177.519 176.870 0.159 0.000 1.057 248 L CA -0.179 54.752 54.840 0.151 0.000 0.811 248 L CB 0.656 42.810 42.059 0.158 0.000 1.184 248 L HN 0.722 nan 8.230 nan 0.000 0.429 249 R N 1.013 121.597 120.500 0.140 0.000 2.615 249 R HA 0.492 4.832 4.340 0.000 0.000 0.448 249 R C 0.516 176.894 176.300 0.129 0.000 1.009 249 R CA -0.112 56.070 56.100 0.137 0.000 1.111 249 R CB -0.218 30.152 30.300 0.116 0.000 1.461 249 R HN 0.611 nan 8.270 nan 0.000 0.587 257 Y N -0.632 119.692 120.300 0.040 0.000 2.524 257 Y HA 0.472 5.022 4.550 0.000 0.000 0.266 257 Y C -0.520 175.396 175.900 0.026 0.000 1.180 257 Y CA -1.075 57.052 58.100 0.045 0.000 1.244 257 Y CB 0.004 38.488 38.460 0.040 0.000 1.125 257 Y HN 0.128 nan 8.280 nan 0.000 0.524 258 D N 0.052 120.331 120.400 -0.202 0.000 2.269 258 D HA 0.376 5.016 4.640 0.000 0.000 0.244 258 D C 0.904 177.169 176.300 -0.058 0.000 0.992 258 D CA -0.172 53.734 54.000 -0.157 0.000 0.894 258 D CB 2.328 42.935 40.800 -0.322 0.000 1.248 258 D HN 0.143 nan 8.370 nan 0.000 0.468 259 A N 1.937 124.743 122.820 -0.023 0.000 1.915 259 A HA -0.296 4.024 4.320 0.000 0.000 0.220 259 A C 2.329 179.907 177.584 -0.010 0.000 1.198 259 A CA 3.541 55.576 52.037 -0.003 0.000 0.647 259 A CB -1.347 17.653 19.000 0.000 0.000 0.825 259 A HN 0.812 nan 8.150 nan 0.000 0.456 260 K N -0.834 119.549 120.400 -0.027 0.000 2.057 260 K HA -0.103 4.217 4.320 0.000 0.000 0.207 260 K C 2.247 178.835 176.600 -0.020 0.000 1.049 260 K CA 2.159 58.431 56.287 -0.024 0.000 0.931 260 K CB -1.282 31.196 32.500 -0.036 0.000 0.714 260 K HN 0.522 nan 8.250 nan 0.000 0.440 261 S N 0.229 115.908 115.700 -0.035 0.000 2.428 261 S HA -0.048 4.422 4.470 0.000 0.000 0.230 261 S C 2.157 176.765 174.600 0.014 0.000 1.014 261 S CA 1.102 59.292 58.200 -0.017 0.000 0.957 261 S CB -0.059 63.120 63.200 -0.034 0.000 0.784 261 S HN 0.343 nan 8.310 nan 0.000 0.499 262 V N 1.777 121.704 119.914 0.022 0.000 2.379 262 V HA -0.119 4.001 4.120 0.000 0.000 0.245 262 V C 2.603 178.718 176.094 0.034 0.000 1.044 262 V CA 1.616 63.942 62.300 0.042 0.000 1.036 262 V CB -1.029 30.825 31.823 0.052 0.000 0.664 262 V HN 0.523 nan 8.190 nan 0.000 0.453 263 A N 0.038 122.872 122.820 0.022 0.000 1.930 263 A HA -0.180 4.140 4.320 0.000 0.000 0.217 263 A C 2.300 179.896 177.584 0.021 0.000 1.175 263 A CA 2.076 54.125 52.037 0.021 0.000 0.627 263 A CB -0.697 18.311 19.000 0.014 0.000 0.815 263 A HN 0.610 nan 8.150 nan 0.000 0.443 264 E N -0.305 119.905 120.200 0.017 0.000 2.153 264 E HA 0.067 4.417 4.350 0.000 0.000 0.194 264 E C 2.198 178.814 176.600 0.027 0.000 0.988 264 E CA 1.815 58.225 56.400 0.017 0.000 0.811 264 E CB -1.009 28.698 29.700 0.011 0.000 0.746 264 E HN 0.943 nan 8.360 nan 0.000 0.466 265 A N 1.142 123.983 122.820 0.035 0.000 1.897 265 A HA -0.114 4.206 4.320 0.000 0.000 0.215 265 A C 2.260 179.873 177.584 0.048 0.000 1.181 265 A CA 1.617 53.682 52.037 0.047 0.000 0.620 265 A CB -0.178 18.859 19.000 0.062 0.000 0.821 265 A HN 0.407 nan 8.150 nan 0.000 0.443 266 K N 0.062 120.489 120.400 0.045 0.000 2.286 266 K HA -0.144 4.176 4.320 0.000 0.000 0.203 266 K C 2.042 178.664 176.600 0.036 0.000 1.045 266 K CA 1.014 57.327 56.287 0.042 0.000 0.935 266 K CB -0.344 32.178 32.500 0.038 0.000 0.737 266 K HN 0.475 nan 8.250 nan 0.000 0.460 267 A N 1.215 124.053 122.820 0.030 0.000 2.015 267 A HA -0.150 4.170 4.320 0.000 0.000 0.219 267 A C 1.766 179.366 177.584 0.026 0.000 1.163 267 A CA 1.091 53.143 52.037 0.025 0.000 0.646 267 A CB -0.088 18.924 19.000 0.020 0.000 0.806 267 A HN 0.297 nan 8.150 nan 0.000 0.448 268 Q N -0.868 118.950 119.800 0.031 0.000 2.319 268 Q HA 0.296 4.636 4.340 0.000 0.000 0.202 268 Q C -0.580 175.440 176.000 0.035 0.000 0.896 268 Q CA -0.123 55.698 55.803 0.030 0.000 0.942 268 Q CB 0.322 29.078 28.738 0.031 0.000 1.083 268 Q HN 0.486 nan 8.270 nan 0.000 0.510 269 L N 3.778 125.024 121.223 0.040 0.000 2.255 269 L HA 0.333 4.673 4.340 0.000 0.000 0.289 269 L C -1.883 175.011 176.870 0.041 0.000 1.046 269 L CA -1.607 53.261 54.840 0.047 0.000 0.816 269 L CB 0.631 42.724 42.059 0.057 0.000 1.197 269 L HN -0.023 nan 8.230 nan 0.000 0.427 270 P HA 0.122 nan 4.420 nan 0.000 0.273 270 P C -0.394 176.927 177.300 0.035 0.000 1.250 270 P CA -0.539 62.582 63.100 0.034 0.000 0.793 270 P CB 0.815 32.535 31.700 0.034 0.000 1.011 271 A N -0.001 122.836 122.820 0.029 0.000 2.520 271 A HA 0.392 4.712 4.320 0.000 0.000 0.235 271 A C 1.437 179.039 177.584 0.031 0.000 1.065 271 A CA 0.733 52.786 52.037 0.027 0.000 0.764 271 A CB -1.397 17.615 19.000 0.021 0.000 1.002 271 A HN 0.968 nan 8.150 nan 0.000 0.502 272 G N 1.287 110.107 108.800 0.034 0.000 2.159 272 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 272 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 272 G C 0.531 175.465 174.900 0.057 0.000 0.977 272 G CA 0.451 45.574 45.100 0.038 0.000 0.652 272 G HN 1.222 nan 8.290 nan 0.000 0.531 273 S N 0.209 115.947 115.700 0.063 0.000 2.573 273 S HA 0.335 4.805 4.470 0.000 0.000 0.277 273 S C 0.854 175.514 174.600 0.099 0.000 1.346 273 S CA 0.270 58.523 58.200 0.089 0.000 1.034 273 S CB 0.603 63.855 63.200 0.087 0.000 0.879 273 S HN 0.617 nan 8.310 nan 0.000 0.528 274 N N -0.389 118.393 118.700 0.137 0.000 2.405 274 N HA 0.494 5.234 4.740 0.000 0.000 0.269 274 N C 0.560 176.137 175.510 0.112 0.000 1.249 274 N CA -0.526 52.602 53.050 0.130 0.000 0.974 274 N CB 0.265 38.867 38.487 0.191 0.000 1.204 274 N HN 0.646 nan 8.380 nan 0.000 0.565 275 G N -0.324 108.509 108.800 0.055 0.000 2.572 275 G HA2 0.378 4.338 3.960 0.000 0.000 0.261 275 G HA3 0.378 4.338 3.960 0.000 0.000 0.261 275 G C -0.475 174.477 174.900 0.085 0.000 1.197 275 G CA -0.477 44.645 45.100 0.036 0.000 0.870 275 G HN 0.280 nan 8.290 nan 0.000 0.548 276 L N 0.428 121.710 121.223 0.098 0.000 2.357 276 L HA 0.534 4.874 4.340 0.000 0.000 0.273 276 L C 0.453 177.409 176.870 0.142 0.000 1.080 276 L CA -0.439 54.496 54.840 0.159 0.000 0.803 276 L CB 1.638 43.775 42.059 0.132 0.000 1.174 276 L HN 0.520 nan 8.230 nan 0.000 0.443 277 M N 3.440 123.180 119.600 0.233 0.000 2.535 277 M HA 0.596 5.077 4.480 0.000 0.000 0.314 277 M C -1.573 174.834 176.300 0.179 0.000 1.153 277 M CA -0.377 55.037 55.300 0.189 0.000 0.924 277 M CB 2.101 34.898 32.600 0.328 0.000 1.710 277 M HN 0.440 nan 8.290 nan 0.000 0.451 278 I N 2.981 123.631 120.570 0.134 0.000 2.389 278 I HA 0.281 4.451 4.170 0.000 0.000 0.288 278 I C -0.915 175.279 176.117 0.128 0.000 0.999 278 I CA -0.729 60.677 61.300 0.176 0.000 1.129 278 I CB 1.710 39.862 38.000 0.252 0.000 1.288 278 I HN 0.630 nan 8.210 nan 0.000 0.444 279 D N 6.714 127.205 120.400 0.151 0.000 2.295 279 D HA 0.180 4.820 4.640 0.000 0.000 0.248 279 D C -0.351 176.088 176.300 0.232 0.000 1.154 279 D CA 0.191 54.258 54.000 0.111 0.000 0.857 279 D CB 0.596 41.466 40.800 0.117 0.000 1.117 279 D HN 0.288 nan 8.370 nan 0.000 0.468 290 R N 1.536 121.431 120.500 -1.009 0.000 2.328 290 R HA 0.108 4.448 4.340 0.000 0.000 0.207 290 R C 0.935 177.058 176.300 -0.295 0.000 1.056 290 R CA 1.708 57.383 56.100 -0.709 0.000 1.016 290 R CB -2.167 27.732 30.300 -0.669 0.000 0.872 290 R HN 0.767 nan 8.270 nan 0.000 0.471 291 N N -0.104 118.478 118.700 -0.197 0.000 2.461 291 N HA -0.055 4.685 4.740 0.000 0.000 0.188 291 N C 1.470 176.889 175.510 -0.152 0.000 1.134 291 N CA 0.291 53.258 53.050 -0.139 0.000 0.878 291 N CB 0.238 38.667 38.487 -0.097 0.000 0.972 291 N HN 0.609 nan 8.380 nan 0.000 0.456 292 Q N 0.658 120.404 119.800 -0.091 0.000 2.084 292 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 292 Q C -0.737 175.138 176.000 -0.208 0.000 0.978 292 Q CA 1.236 56.986 55.803 -0.087 0.000 0.844 292 Q CB -0.827 27.981 28.738 0.116 0.000 0.898 292 Q HN 0.358 nan 8.270 nan 0.000 0.426 293 P HA -0.195 nan 4.420 nan 0.000 0.216 293 P C 1.137 178.324 177.300 -0.189 0.000 1.150 293 P CA 2.270 65.284 63.100 -0.142 0.000 0.837 293 P CB -0.131 31.513 31.700 -0.094 0.000 0.786 294 K N -0.333 119.954 120.400 -0.188 0.000 2.155 294 K HA -0.037 4.283 4.320 0.000 0.000 0.203 294 K C 2.097 178.548 176.600 -0.248 0.000 1.052 294 K CA 1.546 57.738 56.287 -0.158 0.000 0.948 294 K CB -1.676 30.759 32.500 -0.109 0.000 0.728 294 K HN -0.009 nan 8.250 nan 0.000 0.448 295 V N 2.198 121.840 119.914 -0.454 0.000 2.453 295 V HA -0.260 3.860 4.120 0.000 0.000 0.247 295 V C 2.431 178.098 176.094 -0.711 0.000 1.048 295 V CA 1.844 63.671 62.300 -0.788 0.000 1.049 295 V CB -0.487 30.681 31.823 -1.091 0.000 0.672 295 V HN 0.759 nan 8.190 nan 0.000 0.457 296 N N 0.348 118.608 118.700 -0.735 0.000 2.069 296 N HA -0.244 4.496 4.740 0.000 0.000 0.191 296 N C 1.514 176.909 175.510 -0.191 0.000 1.031 296 N CA 1.914 54.676 53.050 -0.480 0.000 0.852 296 N CB -0.093 38.255 38.487 -0.232 0.000 1.018 296 N HN 0.468 nan 8.380 nan 0.000 0.423 297 D N 0.460 120.771 120.400 -0.148 0.000 2.123 297 D HA -0.119 4.521 4.640 0.000 0.000 0.196 297 D C 2.061 178.342 176.300 -0.032 0.000 0.992 297 D CA 0.814 54.774 54.000 -0.068 0.000 0.833 297 D CB -0.315 40.451 40.800 -0.058 0.000 0.954 297 D HN 0.170 nan 8.370 nan 0.000 0.455 298 V N 0.596 120.496 119.914 -0.023 0.000 2.515 298 V HA -0.141 3.979 4.120 0.000 0.000 0.250 298 V C 2.527 178.660 176.094 0.065 0.000 1.058 298 V CA 0.806 63.140 62.300 0.057 0.000 1.064 298 V CB -0.069 31.861 31.823 0.179 0.000 0.675 298 V HN 0.045 nan 8.190 nan 0.000 0.461 299 V N -1.511 118.424 119.914 0.034 0.000 2.379 299 V HA -0.182 3.938 4.120 0.000 0.000 0.243 299 V C 2.469 178.601 176.094 0.063 0.000 1.035 299 V CA 1.767 64.117 62.300 0.083 0.000 1.035 299 V CB -0.247 31.647 31.823 0.118 0.000 0.673 299 V HN 0.611 nan 8.190 nan 0.000 0.457 300 C N 0.106 119.429 119.300 0.038 0.000 2.398 300 C HA -0.219 4.241 4.460 0.000 0.000 0.279 300 C C 2.709 177.713 174.990 0.023 0.000 1.250 300 C CA 1.798 60.834 59.018 0.031 0.000 1.786 300 C CB -0.911 26.837 27.740 0.013 0.000 2.018 300 C HN 0.707 nan 8.230 nan 0.000 0.494 301 E N 0.219 120.432 120.200 0.021 0.000 2.047 301 E HA -0.224 4.126 4.350 0.000 0.000 0.191 301 E C 2.204 178.817 176.600 0.023 0.000 0.987 301 E CA 1.231 57.641 56.400 0.017 0.000 0.799 301 E CB -0.103 29.607 29.700 0.018 0.000 0.752 301 E HN 0.674 nan 8.360 nan 0.000 0.449 302 Q N 0.079 119.899 119.800 0.034 0.000 2.079 302 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 302 Q C 2.319 178.337 176.000 0.030 0.000 0.974 302 Q CA 1.342 57.165 55.803 0.034 0.000 0.840 302 Q CB -0.024 28.742 28.738 0.047 0.000 0.898 302 Q HN 0.394 nan 8.270 nan 0.000 0.430 303 I N 0.687 121.277 120.570 0.034 0.000 2.163 303 I HA -0.270 3.900 4.170 0.000 0.000 0.240 303 I C 2.430 178.558 176.117 0.018 0.000 1.081 303 I CA 0.970 62.287 61.300 0.027 0.000 1.353 303 I CB -0.410 37.608 38.000 0.031 0.000 1.054 303 I HN 0.170 nan 8.210 nan 0.000 0.407 304 A N 0.655 123.485 122.820 0.016 0.000 1.978 304 A HA -0.203 4.117 4.320 0.000 0.000 0.220 304 A C 1.810 179.399 177.584 0.009 0.000 1.170 304 A CA 1.821 53.864 52.037 0.010 0.000 0.636 304 A CB -0.585 18.419 19.000 0.007 0.000 0.810 304 A HN 0.457 nan 8.150 nan 0.000 0.448 305 N N -0.776 117.931 118.700 0.011 0.000 2.383 305 N HA 0.202 4.942 4.740 0.000 0.000 0.192 305 N C 0.766 176.282 175.510 0.010 0.000 1.141 305 N CA 0.982 54.038 53.050 0.009 0.000 0.851 305 N CB 0.552 39.045 38.487 0.009 0.000 0.976 305 N HN 0.659 nan 8.380 nan 0.000 0.465 306 G N 1.216 110.023 108.800 0.011 0.000 2.181 306 G HA2 -0.210 3.750 3.960 0.000 0.000 0.152 306 G HA3 -0.210 3.750 3.960 0.000 0.000 0.152 306 G C -0.402 174.506 174.900 0.014 0.000 1.026 306 G CA -0.504 44.602 45.100 0.011 0.000 0.699 306 G HN 0.250 nan 8.290 nan 0.000 0.497 307 E N 0.490 120.701 120.200 0.018 0.000 2.052 307 E HA 0.467 4.817 4.350 0.000 0.000 0.283 307 E C 1.114 177.727 176.600 0.022 0.000 1.071 307 E CA -0.367 56.047 56.400 0.023 0.000 0.851 307 E CB -0.117 29.601 29.700 0.031 0.000 1.066 307 E HN 0.370 nan 8.360 nan 0.000 0.396 308 N N 3.042 121.753 118.700 0.019 0.000 2.463 308 N HA 0.026 4.766 4.740 0.000 0.000 0.181 308 N C 1.026 176.547 175.510 0.018 0.000 1.078 308 N CA 0.724 53.783 53.050 0.015 0.000 0.902 308 N CB 0.351 38.845 38.487 0.011 0.000 0.970 308 N HN 0.516 nan 8.380 nan 0.000 0.451 309 A N 0.293 123.129 122.820 0.027 0.000 2.167 309 A HA 0.132 4.452 4.320 0.000 0.000 0.214 309 A C 0.649 178.256 177.584 0.038 0.000 1.151 309 A CA 0.347 52.404 52.037 0.034 0.000 0.735 309 A CB -0.202 18.822 19.000 0.041 0.000 0.802 309 A HN 0.179 nan 8.150 nan 0.000 0.467 310 I N 1.222 121.813 120.570 0.036 0.000 2.287 310 I HA 0.101 4.271 4.170 0.000 0.000 0.290 310 I C 1.346 177.472 176.117 0.014 0.000 1.069 310 I CA 0.040 61.365 61.300 0.043 0.000 1.237 310 I CB 1.420 39.457 38.000 0.061 0.000 1.418 310 I HN 0.286 nan 8.210 nan 0.000 0.481 311 T N 0.723 115.271 114.554 -0.011 0.000 3.022 311 T HA 0.354 4.704 4.350 0.000 0.000 0.250 311 T C 0.648 175.297 174.700 -0.086 0.000 1.060 311 T CA -0.092 61.975 62.100 -0.055 0.000 1.013 311 T CB 0.490 69.305 68.868 -0.088 0.000 0.982 311 T HN 0.576 nan 8.240 nan 0.000 0.508 312 G N 0.668 109.428 108.800 -0.067 0.000 2.692 312 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 312 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 312 G C -1.395 173.464 174.900 -0.067 0.000 1.423 312 G CA -0.286 44.757 45.100 -0.095 0.000 0.843 312 G HN 0.836 nan 8.290 nan 0.000 0.486 313 V N -3.321 116.508 119.914 -0.143 0.000 3.130 313 V HA 0.920 5.040 4.120 0.000 0.000 0.310 313 V C -0.587 175.314 176.094 -0.322 0.000 1.158 313 V CA -1.047 61.099 62.300 -0.258 0.000 1.029 313 V CB 1.705 33.252 31.823 -0.460 0.000 1.057 313 V HN 1.265 nan 8.190 nan 0.000 0.436 314 M N 3.209 122.568 119.600 -0.402 0.000 2.327 314 M HA 0.852 5.332 4.480 0.000 0.000 0.298 314 M C -1.885 174.201 176.300 -0.357 0.000 1.065 314 M CA -0.280 54.854 55.300 -0.278 0.000 0.916 314 M CB 0.816 33.360 32.600 -0.092 0.000 1.630 314 M HN 0.826 nan 8.290 nan 0.000 0.442 315 I N 1.838 122.262 120.570 -0.243 0.000 2.607 315 I HA 0.415 4.585 4.170 0.000 0.000 0.290 315 I C -0.370 175.705 176.117 -0.070 0.000 1.129 315 I CA -0.665 60.552 61.300 -0.139 0.000 1.042 315 I CB 2.762 40.690 38.000 -0.121 0.000 1.242 315 I HN 0.631 nan 8.210 nan 0.000 0.421 316 E N 3.253 123.440 120.200 -0.022 0.000 2.081 316 E HA 0.560 4.910 4.350 0.000 0.000 0.276 316 E C -0.661 175.933 176.600 -0.010 0.000 0.950 316 E CA -0.468 55.900 56.400 -0.053 0.000 0.776 316 E CB 1.915 31.586 29.700 -0.048 0.000 1.094 316 E HN 0.597 nan 8.360 nan 0.000 0.402 317 S N 3.614 119.300 115.700 -0.022 0.000 2.541 317 S HA 0.637 5.107 4.470 0.000 0.000 0.271 317 S C -1.158 173.450 174.600 0.014 0.000 1.133 317 S CA -0.787 57.462 58.200 0.082 0.000 0.876 317 S CB 1.639 64.976 63.200 0.229 0.000 1.105 317 S HN 0.401 nan 8.310 nan 0.000 0.470 318 N N 1.617 120.400 118.700 0.137 0.000 2.774 318 N HA 0.501 5.241 4.740 0.000 0.000 0.264 318 N C 1.099 176.829 175.510 0.366 0.000 1.415 318 N CA -0.712 52.386 53.050 0.079 0.000 0.815 318 N CB 1.272 39.724 38.487 -0.059 0.000 1.514 318 N HN 0.651 nan 8.380 nan 0.000 0.523 319 I N 0.341 121.099 120.570 0.314 0.000 2.151 319 I HA -0.237 3.933 4.170 0.000 0.000 0.243 319 I C 0.273 176.523 176.117 0.221 0.000 1.080 319 I CA 1.203 62.658 61.300 0.259 0.000 1.339 319 I CB -0.160 37.905 38.000 0.108 0.000 1.039 319 I HN 0.346 nan 8.210 nan 0.000 0.409 320 N N -0.377 118.402 118.700 0.133 0.000 2.380 320 N HA 0.203 4.943 4.740 0.000 0.000 0.290 320 N C -0.628 174.915 175.510 0.056 0.000 1.236 320 N CA -0.476 52.639 53.050 0.109 0.000 0.780 320 N CB 1.162 39.699 38.487 0.082 0.000 1.438 320 N HN -0.183 nan 8.380 nan 0.000 0.491 321 E N -0.550 119.688 120.200 0.064 0.000 2.409 321 E HA 0.461 4.811 4.350 0.000 0.000 0.257 321 E C 0.969 177.495 176.600 -0.124 0.000 1.150 321 E CA 0.328 56.746 56.400 0.030 0.000 0.942 321 E CB 0.220 30.032 29.700 0.186 0.000 0.979 321 E HN 0.812 nan 8.360 nan 0.000 0.447 322 G N 1.331 109.860 108.800 -0.452 0.000 2.547 322 G HA2 -0.228 3.732 3.960 0.000 0.000 0.271 322 G HA3 -0.228 3.732 3.960 0.000 0.000 0.271 322 G C -0.089 174.601 174.900 -0.351 0.000 1.209 322 G CA 0.352 45.181 45.100 -0.451 0.000 0.959 322 G HN 1.372 nan 8.290 nan 0.000 0.563 323 N N -0.580 118.005 118.700 -0.192 0.000 3.348 323 N HA 0.533 5.273 4.740 0.000 0.000 0.233 323 N C -1.066 174.380 175.510 -0.106 0.000 1.440 323 N CA 0.210 53.167 53.050 -0.154 0.000 0.887 323 N CB 0.904 39.300 38.487 -0.153 0.000 1.410 323 N HN 1.724 nan 8.380 nan 0.000 0.502 324 Q N -0.532 119.197 119.800 -0.118 0.000 2.435 324 Q HA 0.599 4.939 4.340 0.000 0.000 0.282 324 Q C -0.907 175.014 176.000 -0.131 0.000 1.020 324 Q CA -1.125 54.615 55.803 -0.104 0.000 0.820 324 Q CB 1.708 30.386 28.738 -0.099 0.000 1.436 324 Q HN 0.773 nan 8.270 nan 0.000 0.395 325 G N 0.900 109.638 108.800 -0.104 0.000 2.442 325 G HA2 0.476 4.436 3.960 0.000 0.000 0.249 325 G HA3 0.476 4.436 3.960 0.000 0.000 0.249 325 G C 0.523 175.331 174.900 -0.152 0.000 1.263 325 G CA 0.170 45.204 45.100 -0.109 0.000 0.846 325 G HN 0.793 nan 8.290 nan 0.000 0.555 336 Y N 1.053 121.365 120.300 0.020 0.000 2.313 336 Y HA 0.459 5.009 4.550 -0.000 0.000 0.332 336 Y C 1.418 177.336 175.900 0.030 0.000 1.071 336 Y CA 0.876 58.990 58.100 0.023 0.000 1.169 336 Y CB 1.578 40.042 38.460 0.007 0.000 1.192 336 Y HN 1.776 nan 8.280 nan 0.000 0.487 337 G N 3.603 112.011 108.800 -0.653 0.000 2.160 337 G HA2 -0.206 3.754 3.960 0.000 0.000 0.251 337 G HA3 -0.206 3.754 3.960 0.000 0.000 0.251 337 G C -0.979 173.828 174.900 -0.155 0.000 1.008 337 G CA 0.291 45.102 45.100 -0.482 0.000 0.724 337 G HN 0.705 nan 8.290 nan 0.000 0.514 338 V N 0.482 120.344 119.914 -0.087 0.000 2.448 338 V HA 0.678 4.798 4.120 0.000 0.000 0.295 338 V C 1.012 177.069 176.094 -0.062 0.000 1.025 338 V CA -0.157 62.107 62.300 -0.060 0.000 0.859 338 V CB 1.700 33.494 31.823 -0.048 0.000 0.988 338 V HN 0.643 nan 8.190 nan 0.000 0.431 339 S N 3.829 119.470 115.700 -0.098 0.000 2.573 339 S HA 0.063 4.533 4.470 0.000 0.000 0.297 339 S C 1.000 175.472 174.600 -0.213 0.000 1.280 339 S CA 0.179 58.305 58.200 -0.123 0.000 1.061 339 S CB 0.075 63.196 63.200 -0.131 0.000 0.812 339 S HN 0.693 nan 8.310 nan 0.000 0.500 340 I N 2.181 122.552 120.570 -0.331 0.000 3.956 340 I HA 0.221 4.391 4.170 0.000 0.000 0.333 340 I C 1.003 176.989 176.117 -0.219 0.000 1.302 340 I CA -0.131 60.940 61.300 -0.382 0.000 1.122 340 I CB -0.390 37.194 38.000 -0.693 0.000 1.013 340 I HN 0.660 nan 8.210 nan 0.000 0.405 341 T N -2.278 112.213 114.554 -0.104 0.000 1.878 341 T HA 0.306 4.656 4.350 0.000 0.000 0.182 341 T C 0.249 174.930 174.700 -0.032 0.000 0.686 341 T CA -0.247 61.847 62.100 -0.009 0.000 1.483 341 T CB -0.268 68.664 68.868 0.106 0.000 3.294 341 T HN -0.003 nan 8.240 nan 0.000 0.405 342 D N 1.781 122.171 120.400 -0.016 0.000 2.360 342 D HA 0.577 5.217 4.640 0.000 0.000 0.242 342 D C -0.055 176.177 176.300 -0.113 0.000 1.184 342 D CA -0.089 53.888 54.000 -0.038 0.000 0.930 342 D CB 0.733 41.529 40.800 -0.007 0.000 1.161 342 D HN 0.798 nan 8.370 nan 0.000 0.447 343 A N 0.599 123.319 122.820 -0.166 0.000 2.327 343 A HA 0.491 4.811 4.320 0.000 0.000 0.283 343 A C -0.353 176.936 177.584 -0.492 0.000 1.127 343 A CA -0.458 51.330 52.037 -0.414 0.000 0.810 343 A CB 0.311 18.973 19.000 -0.565 0.000 1.066 343 A HN 0.613 nan 8.150 nan 0.000 0.492 344 C N 2.233 121.187 119.300 -0.577 0.000 2.507 344 C HA 0.603 5.063 4.460 0.000 0.000 0.319 344 C C 0.609 175.422 174.990 -0.296 0.000 1.208 344 C CA -0.830 57.999 59.018 -0.315 0.000 1.619 344 C CB 0.275 27.915 27.740 -0.167 0.000 2.230 344 C HN 0.880 nan 8.230 nan 0.000 0.492 345 I N 1.379 122.026 120.570 0.129 0.000 3.045 345 I HA 0.521 4.691 4.170 0.000 0.000 0.288 345 I C 0.684 176.904 176.117 0.172 0.000 1.238 345 I CA 0.498 61.973 61.300 0.291 0.000 1.396 345 I CB 0.017 38.168 38.000 0.251 0.000 1.355 345 I HN 0.737 nan 8.210 nan 0.000 0.601 346 G N 2.638 111.553 108.800 0.192 0.000 2.557 346 G HA2 0.121 4.081 3.960 0.000 0.000 0.302 346 G HA3 0.121 4.081 3.960 0.000 0.000 0.302 346 G C 0.069 175.116 174.900 0.244 0.000 1.311 346 G CA -0.713 44.511 45.100 0.208 0.000 1.030 346 G HN 1.064 nan 8.290 nan 0.000 0.509 347 W N 0.014 121.369 121.300 0.092 0.000 2.363 347 W HA -0.101 4.559 4.660 0.000 0.000 0.296 347 W C 1.827 178.363 176.519 0.028 0.000 1.212 347 W CA 1.671 59.051 57.345 0.058 0.000 1.260 347 W CB 0.278 29.753 29.460 0.025 0.000 1.131 347 W HN 0.665 nan 8.180 nan 0.000 0.530 348 E N 0.014 120.156 120.200 -0.096 0.000 2.072 348 E HA -0.159 4.191 4.350 0.000 0.000 0.190 348 E C 2.073 178.530 176.600 -0.239 0.000 0.982 348 E CA 2.428 58.697 56.400 -0.218 0.000 0.803 348 E CB -1.139 28.555 29.700 -0.010 0.000 0.755 348 E HN 0.025 nan 8.360 nan 0.000 0.453 349 T N 0.416 114.901 114.554 -0.115 0.000 2.833 349 T HA -0.139 4.211 4.350 0.000 0.000 0.269 349 T C 1.831 176.437 174.700 -0.157 0.000 1.054 349 T CA 1.728 63.775 62.100 -0.090 0.000 1.135 349 T CB -0.522 68.345 68.868 -0.002 0.000 0.869 349 T HN 0.212 nan 8.240 nan 0.000 0.466 350 T N 1.617 116.025 114.554 -0.243 0.000 2.737 350 T HA -0.080 4.270 4.350 0.000 0.000 0.265 350 T C 1.868 176.301 174.700 -0.446 0.000 1.038 350 T CA 1.134 63.059 62.100 -0.293 0.000 1.144 350 T CB -0.285 68.407 68.868 -0.293 0.000 0.866 350 T HN 0.486 nan 8.240 nan 0.000 0.434 351 E N 0.699 120.434 120.200 -0.776 0.000 2.147 351 E HA -0.232 4.118 4.350 0.000 0.000 0.199 351 E C 2.204 178.624 176.600 -0.300 0.000 1.005 351 E CA 1.647 57.688 56.400 -0.599 0.000 0.810 351 E CB -0.092 29.253 29.700 -0.591 0.000 0.736 351 E HN 0.512 nan 8.360 nan 0.000 0.460 352 D N -1.387 118.869 120.400 -0.240 0.000 2.103 352 D HA -0.093 4.547 4.640 0.000 0.000 0.199 352 D C 2.106 178.344 176.300 -0.103 0.000 0.978 352 D CA 1.022 54.939 54.000 -0.139 0.000 0.829 352 D CB -0.243 40.489 40.800 -0.113 0.000 0.981 352 D HN 0.136 nan 8.370 nan 0.000 0.464 353 V N 0.635 120.490 119.914 -0.099 0.000 2.287 353 V HA -0.171 3.949 4.120 0.000 0.000 0.248 353 V C 2.813 178.888 176.094 -0.033 0.000 1.053 353 V CA 1.651 63.930 62.300 -0.036 0.000 1.027 353 V CB -0.549 31.281 31.823 0.011 0.000 0.646 353 V HN 0.446 nan 8.190 nan 0.000 0.447 354 L N -0.948 120.228 121.223 -0.078 0.000 2.093 354 L HA -0.109 4.231 4.340 0.000 0.000 0.208 354 L C 2.825 179.663 176.870 -0.054 0.000 1.085 354 L CA 1.285 56.086 54.840 -0.066 0.000 0.755 354 L CB -0.543 41.456 42.059 -0.100 0.000 0.904 354 L HN 0.233 nan 8.230 nan 0.000 0.435 355 R N 0.424 120.883 120.500 -0.069 0.000 2.092 355 R HA -0.119 4.221 4.340 0.000 0.000 0.231 355 R C 2.204 178.484 176.300 -0.034 0.000 1.119 355 R CA 1.060 57.130 56.100 -0.052 0.000 0.970 355 R CB -0.182 30.080 30.300 -0.062 0.000 0.864 355 R HN 0.445 nan 8.270 nan 0.000 0.440 356 K N 0.568 120.949 120.400 -0.032 0.000 2.097 356 K HA -0.055 4.265 4.320 0.000 0.000 0.205 356 K C 2.293 178.890 176.600 -0.006 0.000 1.050 356 K CA 0.803 57.078 56.287 -0.019 0.000 0.938 356 K CB -0.178 32.309 32.500 -0.020 0.000 0.718 356 K HN 0.125 nan 8.250 nan 0.000 0.442 357 L N 1.095 122.320 121.223 0.003 0.000 1.970 357 L HA -0.248 4.092 4.340 0.000 0.000 0.212 357 L C 2.707 179.576 176.870 -0.002 0.000 1.071 357 L CA 1.390 56.237 54.840 0.012 0.000 0.751 357 L CB -0.671 41.399 42.059 0.017 0.000 0.889 357 L HN 0.228 nan 8.230 nan 0.000 0.432 358 A N -0.129 122.683 122.820 -0.012 0.000 1.884 358 A HA -0.319 4.001 4.320 0.000 0.000 0.219 358 A C 2.480 180.058 177.584 -0.010 0.000 1.197 358 A CA 2.276 54.304 52.037 -0.014 0.000 0.637 358 A CB -1.008 17.981 19.000 -0.019 0.000 0.827 358 A HN 0.500 nan 8.150 nan 0.000 0.450 359 A N -0.360 122.453 122.820 -0.011 0.000 1.917 359 A HA 0.054 4.374 4.320 0.000 0.000 0.219 359 A C 2.492 180.073 177.584 -0.005 0.000 1.182 359 A CA 2.501 54.533 52.037 -0.009 0.000 0.633 359 A CB -1.070 17.924 19.000 -0.011 0.000 0.819 359 A HN 1.275 nan 8.150 nan 0.000 0.448 360 A N -1.076 121.743 122.820 -0.001 0.000 2.067 360 A HA 0.114 4.434 4.320 0.000 0.000 0.219 360 A C 2.158 179.744 177.584 0.003 0.000 1.158 360 A CA 1.570 53.609 52.037 0.003 0.000 0.661 360 A CB -0.561 18.444 19.000 0.009 0.000 0.801 360 A HN 0.367 nan 8.150 nan 0.000 0.452 361 V N -0.149 119.765 119.914 -0.000 0.000 2.407 361 V HA -0.187 3.933 4.120 0.000 0.000 0.245 361 V C 2.538 178.630 176.094 -0.004 0.000 1.041 361 V CA 1.723 64.021 62.300 -0.003 0.000 1.040 361 V CB -0.676 31.142 31.823 -0.008 0.000 0.671 361 V HN 0.542 nan 8.190 nan 0.000 0.455 362 R N -0.348 120.149 120.500 -0.005 0.000 2.113 362 R HA -0.255 4.085 4.340 0.000 0.000 0.244 362 R C 2.364 178.662 176.300 -0.003 0.000 1.142 362 R CA 1.746 57.843 56.100 -0.005 0.000 0.953 362 R CB -0.463 29.834 30.300 -0.006 0.000 0.860 362 R HN 0.360 nan 8.270 nan 0.000 0.438 363 Q N 0.593 120.392 119.800 -0.002 0.000 2.224 363 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 363 Q C 1.915 177.915 176.000 0.001 0.000 0.970 363 Q CA 1.349 57.151 55.803 -0.000 0.000 0.865 363 Q CB -0.176 28.562 28.738 0.000 0.000 0.922 363 Q HN 0.257 nan 8.270 nan 0.000 0.445 364 R N -0.079 120.422 120.500 0.002 0.000 2.115 364 R HA -0.047 4.293 4.340 0.000 0.000 0.226 364 R C 2.004 178.305 176.300 0.001 0.000 1.100 364 R CA 0.941 57.042 56.100 0.003 0.000 0.980 364 R CB 0.131 30.433 30.300 0.004 0.000 0.875 364 R HN 0.142 nan 8.270 nan 0.000 0.445 365 R N -0.108 120.392 120.500 -0.001 0.000 2.092 365 R HA -0.097 4.243 4.340 0.000 0.000 0.231 365 R C 2.051 178.351 176.300 -0.000 0.000 1.119 365 R CA 1.457 57.557 56.100 -0.001 0.000 0.970 365 R CB -0.213 30.085 30.300 -0.003 0.000 0.864 365 R HN 0.169 nan 8.270 nan 0.000 0.440 366 E N 0.620 120.820 120.200 -0.000 0.000 2.017 366 E HA -0.128 4.222 4.350 0.000 0.000 0.193 366 E C 2.023 178.624 176.600 0.001 0.000 0.997 366 E CA 1.289 57.689 56.400 0.000 0.000 0.804 366 E CB -0.133 29.566 29.700 -0.000 0.000 0.757 366 E HN 0.029 nan 8.360 nan 0.000 0.448 367 V N 1.891 121.806 119.914 0.002 0.000 2.282 367 V HA -0.281 3.839 4.120 0.000 0.000 0.249 367 V C 1.030 177.126 176.094 0.003 0.000 1.057 367 V CA 1.639 63.941 62.300 0.003 0.000 1.032 367 V CB -0.771 31.054 31.823 0.004 0.000 0.645 367 V HN 0.275 nan 8.190 nan 0.000 0.447 368 N N 0.860 119.562 118.700 0.003 0.000 2.322 368 N HA 0.569 5.309 4.740 0.000 0.000 0.270 368 N C -0.085 175.426 175.510 0.002 0.000 1.286 368 N CA 0.737 53.789 53.050 0.003 0.000 0.948 368 N CB 0.432 38.921 38.487 0.003 0.000 1.164 368 N HN 0.501 nan 8.380 nan 0.000 0.551 369 K N 0.000 120.401 120.400 0.002 0.000 2.780 369 K HA 0.000 4.320 4.320 0.000 0.000 0.191 369 K CA 0.000 nan 56.287 nan 0.000 0.838 369 K CB 0.000 nan 32.500 nan 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543