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 2hjr_1_E DATA FIRST_RESID 13 DATA SEQUENCE MRKKISIIGA GQIGSTIALL LGQKDLGDVY MFDIIEGVPQ GKALDLNHCM DATA SEQUENCE ALIGSPAKIF GENNYEYLQN SDVVIITAGV PRKPNMTRSD LLTVNAKIVG DATA SEQUENCE SVAENVGKYC PNAFVICITN PLDAMVYYFK EKSGIPANKV CGMSGVLDSA DATA SEQUENCE RFRCNLSRAL GVKPSDVSAI VVGGHGDEMI PLTSSVTIGG ILLSDFVEQG DATA SEQUENCE KITHSQINEI IKKTAFGGGE IVELLKTGSA FYAPAASAVA MAQAYLKDSK DATA SEQUENCE SVLVCSTYLT GQYNVNNLFV GVPVVIGKNG IEDVVIVNLS DDEKSLFSKS DATA SEQUENCE VESIQNLVQD LKS 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.334 176.300 0.057 0.000 1.140 13 M CA 0.000 55.328 55.300 0.047 0.000 0.988 13 M CB 0.000 32.627 32.600 0.045 0.000 1.302 14 R N 3.255 123.798 120.500 0.072 0.000 2.698 14 R HA 0.241 4.581 4.340 -0.000 0.000 0.266 14 R C -0.156 176.205 176.300 0.101 0.000 1.026 14 R CA -0.273 55.878 56.100 0.085 0.000 1.102 14 R CB 0.335 30.697 30.300 0.104 0.000 0.978 14 R HN 0.467 nan 8.270 nan 0.000 0.436 15 K N 2.549 123.011 120.400 0.103 0.000 2.414 15 K HA 0.006 4.326 4.320 -0.000 0.000 0.272 15 K C 0.101 176.799 176.600 0.164 0.000 0.993 15 K CA 0.296 56.656 56.287 0.123 0.000 0.964 15 K CB 0.435 33.007 32.500 0.119 0.000 0.925 15 K HN 0.460 nan 8.250 nan 0.000 0.487 16 K N 2.627 123.130 120.400 0.172 0.000 2.376 16 K HA 0.398 4.717 4.320 -0.000 0.000 0.257 16 K C -1.028 175.702 176.600 0.217 0.000 0.939 16 K CA -0.547 55.872 56.287 0.221 0.000 0.809 16 K CB 0.777 33.362 32.500 0.142 0.000 1.121 16 K HN 0.436 nan 8.250 nan 0.000 0.425 17 I N 2.404 123.141 120.570 0.278 0.000 2.436 17 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 17 I C -0.547 175.754 176.117 0.306 0.000 1.010 17 I CA -0.508 60.935 61.300 0.238 0.000 1.098 17 I CB 2.237 40.353 38.000 0.194 0.000 1.266 17 I HN 0.447 nan 8.210 nan 0.000 0.434 18 S N 6.470 122.329 115.700 0.264 0.000 2.475 18 S HA 0.685 5.155 4.470 -0.000 0.000 0.298 18 S C -0.358 174.407 174.600 0.274 0.000 1.119 18 S CA -0.480 57.941 58.200 0.368 0.000 1.085 18 S CB 1.159 64.557 63.200 0.331 0.000 1.028 18 S HN 0.343 nan 8.310 nan 0.000 0.489 19 I N 3.305 124.086 120.570 0.351 0.000 2.410 19 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 19 I C -0.943 175.367 176.117 0.322 0.000 1.009 19 I CA -0.364 61.079 61.300 0.238 0.000 1.111 19 I CB 1.283 39.382 38.000 0.164 0.000 1.262 19 I HN 0.462 nan 8.210 nan 0.000 0.443 20 I N 6.061 126.764 120.570 0.222 0.000 2.307 20 I HA 0.579 4.749 4.170 -0.000 0.000 0.289 20 I C 0.496 176.716 176.117 0.172 0.000 1.021 20 I CA -0.208 61.246 61.300 0.256 0.000 1.224 20 I CB 1.167 39.269 38.000 0.170 0.000 1.376 20 I HN 0.829 nan 8.210 nan 0.000 0.470 21 G N 4.574 113.484 108.800 0.184 0.000 3.017 21 G HA2 0.091 4.051 3.960 -0.000 0.000 0.680 21 G HA3 0.091 4.051 3.960 -0.000 0.000 0.680 21 G C -0.129 174.815 174.900 0.074 0.000 1.179 21 G CA -0.356 44.809 45.100 0.108 0.000 1.142 21 G HN 0.881 nan 8.290 nan 0.000 0.489 22 A N 1.426 124.279 122.820 0.054 0.000 2.640 22 A HA 0.732 5.052 4.320 -0.000 0.000 0.282 22 A C 1.595 179.163 177.584 -0.027 0.000 1.357 22 A CA 1.255 53.301 52.037 0.014 0.000 0.946 22 A CB -0.225 18.774 19.000 -0.001 0.000 1.065 22 A HN 1.910 nan 8.150 nan 0.000 0.541 23 G N -1.209 107.570 108.800 -0.035 0.000 2.624 23 G HA2 0.215 4.175 3.960 -0.000 0.000 0.217 23 G HA3 0.215 4.175 3.960 -0.000 0.000 0.217 23 G C 0.847 175.658 174.900 -0.148 0.000 1.506 23 G CA -0.010 45.038 45.100 -0.087 0.000 1.072 23 G HN 0.268 nan 8.290 nan 0.000 0.568 24 Q N -0.791 118.859 119.800 -0.249 0.000 2.046 24 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 24 Q C 2.756 178.610 176.000 -0.244 0.000 0.975 24 Q CA 1.106 56.614 55.803 -0.491 0.000 0.836 24 Q CB -0.316 27.901 28.738 -0.868 0.000 0.896 24 Q HN 0.588 nan 8.270 nan 0.000 0.428 25 I N 0.259 120.784 120.570 -0.075 0.000 2.202 25 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 25 I C 2.408 178.541 176.117 0.025 0.000 1.091 25 I CA 1.177 62.502 61.300 0.042 0.000 1.368 25 I CB -0.766 37.264 38.000 0.051 0.000 1.058 25 I HN 0.219 nan 8.210 nan 0.000 0.410 26 G N 0.711 109.513 108.800 0.002 0.000 2.446 26 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 26 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 26 G C 1.789 176.700 174.900 0.018 0.000 1.168 26 G CA 1.213 46.326 45.100 0.021 0.000 0.771 26 G HN 0.503 nan 8.290 nan 0.000 0.551 27 S N -0.288 115.405 115.700 -0.011 0.000 2.489 27 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 27 S C 2.163 176.774 174.600 0.018 0.000 0.995 27 S CA 1.749 59.943 58.200 -0.011 0.000 0.934 27 S CB -0.388 62.787 63.200 -0.042 0.000 0.771 27 S HN 0.243 nan 8.310 nan 0.000 0.522 28 T N 2.864 117.443 114.554 0.041 0.000 2.812 28 T HA 0.187 4.536 4.350 -0.000 0.000 0.264 28 T C 1.684 176.433 174.700 0.083 0.000 1.042 28 T CA 1.263 63.418 62.100 0.091 0.000 1.140 28 T CB -0.395 68.551 68.868 0.130 0.000 0.870 28 T HN 0.393 nan 8.240 nan 0.000 0.445 29 I N 1.554 122.165 120.570 0.069 0.000 2.226 29 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 29 I C 2.960 179.113 176.117 0.060 0.000 1.100 29 I CA 1.081 62.420 61.300 0.066 0.000 1.374 29 I CB -0.535 37.501 38.000 0.061 0.000 1.057 29 I HN 0.198 nan 8.210 nan 0.000 0.413 30 A N 0.909 123.757 122.820 0.047 0.000 1.908 30 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 30 A C 2.280 179.878 177.584 0.024 0.000 1.181 30 A CA 1.773 53.829 52.037 0.032 0.000 0.627 30 A CB -0.818 18.185 19.000 0.005 0.000 0.818 30 A HN 0.420 nan 8.150 nan 0.000 0.445 31 L N -0.296 120.947 121.223 0.033 0.000 2.017 31 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 31 L C 2.251 179.147 176.870 0.044 0.000 1.073 31 L CA 1.838 56.700 54.840 0.037 0.000 0.745 31 L CB -0.414 41.683 42.059 0.063 0.000 0.894 31 L HN 0.399 nan 8.230 nan 0.000 0.432 32 L N -1.317 119.941 121.223 0.059 0.000 2.109 32 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 32 L C 2.511 179.412 176.870 0.052 0.000 1.086 32 L CA 0.940 55.816 54.840 0.059 0.000 0.760 32 L CB -0.543 41.558 42.059 0.070 0.000 0.910 32 L HN 0.305 nan 8.230 nan 0.000 0.437 33 L N -0.317 120.939 121.223 0.056 0.000 2.083 33 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 33 L C 2.674 179.572 176.870 0.046 0.000 1.083 33 L CA 1.340 56.216 54.840 0.059 0.000 0.752 33 L CB -1.097 41.006 42.059 0.072 0.000 0.899 33 L HN 0.304 nan 8.230 nan 0.000 0.433 34 G N -0.880 107.938 108.800 0.031 0.000 2.402 34 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 34 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 34 G C 1.507 176.416 174.900 0.015 0.000 1.162 34 G CA 0.272 45.380 45.100 0.013 0.000 0.777 34 G HN 0.363 nan 8.290 nan 0.000 0.539 35 Q N -0.041 119.771 119.800 0.021 0.000 2.124 35 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 35 Q C 2.241 178.254 176.000 0.022 0.000 0.977 35 Q CA 1.116 56.931 55.803 0.020 0.000 0.850 35 Q CB -0.064 28.689 28.738 0.025 0.000 0.901 35 Q HN 0.373 nan 8.270 nan 0.000 0.429 36 K N 0.504 120.922 120.400 0.029 0.000 2.444 36 K HA -0.047 4.273 4.320 -0.000 0.000 0.193 36 K C -0.223 176.396 176.600 0.031 0.000 1.024 36 K CA 0.182 56.487 56.287 0.030 0.000 1.077 36 K CB 0.291 32.813 32.500 0.038 0.000 0.833 36 K HN 0.066 nan 8.250 nan 0.000 0.517 37 D N 0.888 121.306 120.400 0.030 0.000 2.704 37 D HA -0.179 4.461 4.640 -0.000 0.000 0.232 37 D C 0.228 176.555 176.300 0.046 0.000 1.183 37 D CA 0.131 54.152 54.000 0.034 0.000 0.647 37 D CB -0.589 40.227 40.800 0.027 0.000 1.013 37 D HN 0.014 nan 8.370 nan 0.000 0.415 38 L N -0.490 120.766 121.223 0.056 0.000 2.478 38 L HA 0.378 4.718 4.340 -0.000 0.000 0.223 38 L C 1.776 178.698 176.870 0.086 0.000 1.140 38 L CA 1.665 56.546 54.840 0.068 0.000 0.842 38 L CB -0.624 41.482 42.059 0.078 0.000 0.953 38 L HN 0.551 nan 8.230 nan 0.000 0.452 39 G N -2.182 106.672 108.800 0.090 0.000 2.324 39 G HA2 0.082 4.042 3.960 -0.000 0.000 0.293 39 G HA3 0.082 4.042 3.960 -0.000 0.000 0.293 39 G C -1.668 173.306 174.900 0.124 0.000 1.297 39 G CA -0.872 44.297 45.100 0.114 0.000 0.853 39 G HN -0.126 nan 8.290 nan 0.000 0.535 40 D N -0.461 120.045 120.400 0.177 0.000 2.313 40 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 40 D C -0.102 176.354 176.300 0.259 0.000 1.094 40 D CA 0.132 54.254 54.000 0.203 0.000 0.925 40 D CB 2.128 43.123 40.800 0.324 0.000 1.188 40 D HN 0.265 nan 8.370 nan 0.000 0.430 41 V N 1.937 121.948 119.914 0.162 0.000 2.588 41 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 41 V C -1.052 175.123 176.094 0.134 0.000 1.042 41 V CA -0.798 61.613 62.300 0.186 0.000 0.877 41 V CB 1.236 33.105 31.823 0.077 0.000 0.996 41 V HN 0.406 nan 8.190 nan 0.000 0.425 42 Y N 4.239 124.641 120.300 0.170 0.000 2.328 42 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 42 Y C 0.306 176.186 175.900 -0.034 0.000 0.958 42 Y CA -0.573 57.556 58.100 0.049 0.000 1.167 42 Y CB 1.755 40.263 38.460 0.080 0.000 1.151 42 Y HN 0.471 nan 8.280 nan 0.000 0.470 43 M N 4.501 124.039 119.600 -0.103 0.000 2.264 43 M HA 0.443 4.923 4.480 -0.000 0.000 0.352 43 M C -1.361 174.754 176.300 -0.308 0.000 1.173 43 M CA -0.169 55.096 55.300 -0.059 0.000 1.075 43 M CB 0.973 33.541 32.600 -0.054 0.000 1.621 43 M HN 0.479 nan 8.290 nan 0.000 0.457 44 F N 0.625 120.614 119.950 0.065 0.000 2.546 44 F HA 0.586 5.113 4.527 -0.000 0.000 0.320 44 F C -0.006 175.817 175.800 0.039 0.000 1.076 44 F CA -0.672 57.338 58.000 0.016 0.000 0.928 44 F CB 1.654 40.702 39.000 0.080 0.000 1.189 44 F HN 0.466 nan 8.300 nan 0.000 0.465 45 D N 0.781 121.279 120.400 0.164 0.000 2.623 45 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 45 D C 0.443 176.806 176.300 0.105 0.000 1.241 45 D CA -0.402 53.678 54.000 0.132 0.000 0.788 45 D CB 2.247 43.081 40.800 0.058 0.000 1.413 45 D HN 0.457 nan 8.370 nan 0.000 0.429 46 I N 0.019 120.660 120.570 0.117 0.000 2.252 46 I HA 0.080 4.250 4.170 -0.000 0.000 0.245 46 I C 1.175 177.320 176.117 0.046 0.000 1.102 46 I CA 0.824 62.179 61.300 0.093 0.000 1.385 46 I CB -0.356 37.702 38.000 0.096 0.000 1.064 46 I HN 0.269 nan 8.210 nan 0.000 0.414 47 I N 2.670 123.259 120.570 0.032 0.000 2.587 47 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 47 I C 0.404 176.518 176.117 -0.004 0.000 1.134 47 I CA 0.361 61.668 61.300 0.011 0.000 1.410 47 I CB -0.184 37.818 38.000 0.003 0.000 1.392 47 I HN 0.266 nan 8.210 nan 0.000 0.545 48 E N 4.760 124.955 120.200 -0.007 0.000 2.376 48 E HA 0.216 4.566 4.350 -0.000 0.000 0.266 48 E C 1.036 177.620 176.600 -0.026 0.000 1.009 48 E CA 0.806 57.194 56.400 -0.019 0.000 0.902 48 E CB 0.753 30.445 29.700 -0.013 0.000 0.972 48 E HN 0.925 nan 8.360 nan 0.000 0.439 49 G N 1.829 110.605 108.800 -0.039 0.000 2.308 49 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 49 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 49 G C 1.019 175.888 174.900 -0.051 0.000 1.032 49 G CA 0.166 45.240 45.100 -0.043 0.000 0.623 49 G HN 0.443 nan 8.290 nan 0.000 0.506 50 V N 2.417 122.303 119.914 -0.046 0.000 2.270 50 V HA -0.055 4.064 4.120 -0.000 0.000 0.245 50 V C 0.662 176.717 176.094 -0.065 0.000 1.043 50 V CA 2.855 65.125 62.300 -0.049 0.000 1.014 50 V CB -1.054 30.747 31.823 -0.036 0.000 0.645 50 V HN 0.393 nan 8.190 nan 0.000 0.447 51 P HA -0.187 nan 4.420 nan 0.000 0.216 51 P C 1.606 178.829 177.300 -0.128 0.000 1.150 51 P CA 1.403 64.442 63.100 -0.102 0.000 0.837 51 P CB -0.149 31.471 31.700 -0.133 0.000 0.786 52 Q N -1.197 118.531 119.800 -0.121 0.000 2.354 52 Q HA 0.097 4.437 4.340 -0.000 0.000 0.203 52 Q C 2.115 178.042 176.000 -0.121 0.000 0.933 52 Q CA 1.696 57.420 55.803 -0.131 0.000 0.901 52 Q CB -1.396 27.270 28.738 -0.121 0.000 1.007 52 Q HN 0.192 nan 8.270 nan 0.000 0.495 53 G N 1.710 110.452 108.800 -0.097 0.000 2.408 53 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 53 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 53 G C 1.541 176.377 174.900 -0.106 0.000 1.156 53 G CA 0.317 45.365 45.100 -0.087 0.000 0.793 53 G HN 0.278 nan 8.290 nan 0.000 0.535 54 K N 0.411 120.748 120.400 -0.106 0.000 2.103 54 K HA 0.175 4.495 4.320 -0.000 0.000 0.204 54 K C 2.931 179.440 176.600 -0.151 0.000 1.052 54 K CA 0.769 56.991 56.287 -0.109 0.000 0.945 54 K CB -0.144 32.304 32.500 -0.088 0.000 0.722 54 K HN 0.226 nan 8.250 nan 0.000 0.443 55 A N 1.643 124.357 122.820 -0.177 0.000 1.873 55 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 55 A C 2.103 179.505 177.584 -0.303 0.000 1.193 55 A CA 1.429 53.322 52.037 -0.239 0.000 0.629 55 A CB -0.852 17.994 19.000 -0.256 0.000 0.826 55 A HN 0.179 nan 8.150 nan 0.000 0.447 56 L N -0.628 120.413 121.223 -0.303 0.000 1.978 56 L HA -0.284 4.056 4.340 -0.000 0.000 0.218 56 L C 2.564 179.007 176.870 -0.712 0.000 1.075 56 L CA 2.059 56.623 54.840 -0.460 0.000 0.767 56 L CB -0.725 41.158 42.059 -0.293 0.000 0.890 56 L HN 0.489 nan 8.230 nan 0.000 0.434 57 D N 0.121 120.296 120.400 -0.376 0.000 2.116 57 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 57 D C 2.252 178.433 176.300 -0.197 0.000 0.998 57 D CA 1.518 55.388 54.000 -0.216 0.000 0.836 57 D CB -0.110 40.640 40.800 -0.084 0.000 0.951 57 D HN 0.203 nan 8.370 nan 0.000 0.449 58 L N -0.126 120.981 121.223 -0.194 0.000 2.093 58 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 58 L C 2.221 178.990 176.870 -0.169 0.000 1.085 58 L CA 1.225 55.978 54.840 -0.145 0.000 0.755 58 L CB -0.460 41.520 42.059 -0.132 0.000 0.904 58 L HN 0.095 nan 8.230 nan 0.000 0.435 59 N N -1.021 117.518 118.700 -0.269 0.000 2.104 59 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 59 N C 1.700 177.149 175.510 -0.103 0.000 1.024 59 N CA 1.324 54.233 53.050 -0.234 0.000 0.853 59 N CB -0.249 38.054 38.487 -0.306 0.000 1.008 59 N HN 0.464 nan 8.380 nan 0.000 0.424 60 H N -0.788 118.234 119.070 -0.079 0.000 2.421 60 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 60 H C 2.243 177.545 175.328 -0.044 0.000 1.087 60 H CA 0.824 56.839 56.048 -0.056 0.000 1.330 60 H CB -0.124 29.610 29.762 -0.047 0.000 1.388 60 H HN 0.336 nan 8.280 nan 0.000 0.526 61 C N 0.856 120.189 119.300 0.055 0.000 2.446 61 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 61 C C 2.615 177.610 174.990 0.008 0.000 1.275 61 C CA 0.612 59.646 59.018 0.026 0.000 1.727 61 C CB -0.786 26.958 27.740 0.007 0.000 2.010 61 C HN 0.502 nan 8.230 nan 0.000 0.486 62 M N 1.243 120.834 119.600 -0.015 0.000 2.159 62 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 62 M C 2.495 178.791 176.300 -0.008 0.000 1.063 62 M CA 1.935 57.224 55.300 -0.020 0.000 1.110 62 M CB -1.874 30.698 32.600 -0.046 0.000 1.374 62 M HN 0.538 nan 8.290 nan 0.000 0.411 63 A N 0.540 123.360 122.820 0.001 0.000 1.883 63 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 63 A C 2.269 179.856 177.584 0.005 0.000 1.186 63 A CA 1.539 53.580 52.037 0.005 0.000 0.624 63 A CB -0.983 18.029 19.000 0.020 0.000 0.822 63 A HN 0.403 nan 8.150 nan 0.000 0.444 64 L N 0.462 121.691 121.223 0.011 0.000 2.012 64 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 64 L C 2.245 179.117 176.870 0.005 0.000 1.073 64 L CA 2.359 57.203 54.840 0.007 0.000 0.748 64 L CB -0.484 41.582 42.059 0.012 0.000 0.891 64 L HN 0.619 nan 8.230 nan 0.000 0.431 65 I N -4.320 116.253 120.570 0.005 0.000 3.578 65 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 65 I C 1.425 177.544 176.117 0.003 0.000 1.280 65 I CA 0.635 61.938 61.300 0.005 0.000 1.347 65 I CB -0.466 37.538 38.000 0.007 0.000 1.051 65 I HN 0.330 nan 8.210 nan 0.000 0.460 66 G N 1.425 110.226 108.800 0.001 0.000 2.141 66 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.231 66 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.231 66 G C 0.276 175.176 174.900 0.001 0.000 0.984 66 G CA 0.221 45.321 45.100 0.001 0.000 0.660 66 G HN 0.576 nan 8.290 nan 0.000 0.525 67 S N 0.968 116.667 115.700 -0.002 0.000 2.513 67 S HA 0.629 5.099 4.470 -0.000 0.000 0.276 67 S C -0.282 174.312 174.600 -0.009 0.000 1.254 67 S CA -0.661 57.537 58.200 -0.003 0.000 1.053 67 S CB 1.478 64.676 63.200 -0.004 0.000 0.958 67 S HN 0.158 nan 8.310 nan 0.000 0.491 68 P HA 0.180 nan 4.420 nan 0.000 0.249 68 P C 0.122 177.414 177.300 -0.013 0.000 1.229 68 P CA 0.017 63.114 63.100 -0.006 0.000 0.788 68 P CB -0.223 31.481 31.700 0.008 0.000 1.072 69 A N 0.972 123.783 122.820 -0.016 0.000 2.546 69 A HA 0.105 4.425 4.320 -0.000 0.000 0.243 69 A C 0.212 177.741 177.584 -0.092 0.000 1.063 69 A CA 0.472 52.495 52.037 -0.024 0.000 0.757 69 A CB -0.299 18.692 19.000 -0.013 0.000 0.991 69 A HN 0.034 nan 8.150 nan 0.000 0.503 70 K N 1.388 121.716 120.400 -0.120 0.000 2.159 70 K HA 0.601 4.921 4.320 -0.000 0.000 0.266 70 K C -1.116 175.171 176.600 -0.522 0.000 0.975 70 K CA -0.033 56.041 56.287 -0.355 0.000 0.865 70 K CB 1.356 33.633 32.500 -0.371 0.000 1.087 70 K HN 0.584 nan 8.250 nan 0.000 0.446 71 I N 3.705 123.857 120.570 -0.697 0.000 2.404 71 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 71 I C -0.879 174.703 176.117 -0.892 0.000 0.992 71 I CA -0.401 60.548 61.300 -0.585 0.000 1.149 71 I CB 0.927 38.732 38.000 -0.324 0.000 1.315 71 I HN 0.373 nan 8.210 nan 0.000 0.446 72 F N 2.802 122.467 119.950 -0.475 0.000 2.546 72 F HA 0.793 5.320 4.527 -0.000 0.000 0.320 72 F C 0.643 176.185 175.800 -0.430 0.000 1.076 72 F CA -0.856 56.833 58.000 -0.518 0.000 0.928 72 F CB 2.225 40.719 39.000 -0.843 0.000 1.189 72 F HN 0.451 nan 8.300 nan 0.000 0.465 73 G N 1.419 110.096 108.800 -0.206 0.000 2.544 73 G HA2 0.658 4.618 3.960 -0.000 0.000 0.313 73 G HA3 0.658 4.618 3.960 -0.000 0.000 0.313 73 G C -1.528 173.178 174.900 -0.324 0.000 1.316 73 G CA -0.370 44.574 45.100 -0.261 0.000 0.944 73 G HN 0.563 nan 8.290 nan 0.000 0.489 74 E N 0.641 120.559 120.200 -0.469 0.000 2.393 74 E HA 0.342 4.692 4.350 -0.000 0.000 0.273 74 E C 0.123 176.550 176.600 -0.288 0.000 0.918 74 E CA -0.827 55.322 56.400 -0.419 0.000 0.773 74 E CB 1.965 31.347 29.700 -0.531 0.000 1.275 74 E HN 0.361 nan 8.360 nan 0.000 0.451 75 N N 0.713 119.316 118.700 -0.160 0.000 2.220 75 N HA 0.021 4.761 4.740 -0.000 0.000 0.195 75 N C -0.519 174.876 175.510 -0.192 0.000 1.123 75 N CA 0.033 52.998 53.050 -0.142 0.000 0.874 75 N CB 0.352 38.792 38.487 -0.078 0.000 0.995 75 N HN 0.270 nan 8.380 nan 0.000 0.498 76 N N 0.594 119.254 118.700 -0.067 0.000 2.426 76 N HA 0.054 4.793 4.740 -0.000 0.000 0.257 76 N C -0.027 175.505 175.510 0.036 0.000 1.002 76 N CA -0.307 52.736 53.050 -0.012 0.000 0.942 76 N CB 0.408 38.962 38.487 0.112 0.000 1.112 76 N HN -0.090 nan 8.380 nan 0.000 0.499 77 Y N 1.533 121.850 120.300 0.029 0.000 2.632 77 Y HA 0.063 4.612 4.550 -0.000 0.000 0.301 77 Y C 1.469 176.904 175.900 -0.775 0.000 1.172 77 Y CA 0.334 58.278 58.100 -0.260 0.000 1.328 77 Y CB 0.008 38.335 38.460 -0.222 0.000 1.016 77 Y HN 0.658 nan 8.280 nan 0.000 0.529 78 E N -1.278 118.565 120.200 -0.596 0.000 2.274 78 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 78 E C 0.766 177.106 176.600 -0.433 0.000 0.996 78 E CA 0.747 56.681 56.400 -0.777 0.000 0.840 78 E CB -0.156 29.253 29.700 -0.485 0.000 0.772 78 E HN 0.590 nan 8.360 nan 0.000 0.491 79 Y N -0.235 120.005 120.300 -0.101 0.000 2.578 79 Y HA -0.056 4.494 4.550 -0.000 0.000 0.297 79 Y C 1.629 177.529 175.900 -0.001 0.000 1.176 79 Y CA -0.151 57.938 58.100 -0.020 0.000 1.315 79 Y CB 0.297 38.813 38.460 0.093 0.000 1.031 79 Y HN 0.074 nan 8.280 nan 0.000 0.524 80 L N 0.090 121.340 121.223 0.044 0.000 2.291 80 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 80 L C 0.830 177.678 176.870 -0.036 0.000 1.120 80 L CA 1.077 55.880 54.840 -0.063 0.000 0.799 80 L CB -0.648 41.309 42.059 -0.172 0.000 0.925 80 L HN 0.177 nan 8.230 nan 0.000 0.446 81 Q N 0.647 120.423 119.800 -0.039 0.000 2.315 81 Q HA -0.031 4.309 4.340 -0.000 0.000 0.289 81 Q C 0.385 176.362 176.000 -0.037 0.000 1.044 81 Q CA 0.410 56.210 55.803 -0.005 0.000 0.920 81 Q CB 0.152 28.886 28.738 -0.008 0.000 1.214 81 Q HN 0.282 nan 8.270 nan 0.000 0.392 82 N N -0.030 118.668 118.700 -0.002 0.000 2.741 82 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 82 N C -1.094 174.422 175.510 0.011 0.000 1.112 82 N CA 0.865 53.919 53.050 0.005 0.000 0.750 82 N CB -1.403 37.082 38.487 -0.004 0.000 1.119 82 N HN 0.364 nan 8.380 nan 0.000 0.561 83 S N 0.874 116.581 115.700 0.011 0.000 2.516 83 S HA 0.041 4.510 4.470 -0.000 0.000 0.282 83 S C 1.240 175.892 174.600 0.087 0.000 1.286 83 S CA -0.419 57.808 58.200 0.045 0.000 1.066 83 S CB 0.932 64.160 63.200 0.047 0.000 0.884 83 S HN 0.104 nan 8.310 nan 0.000 0.491 84 D N 1.661 122.137 120.400 0.127 0.000 2.149 84 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 84 D C 0.273 176.677 176.300 0.173 0.000 0.972 84 D CA 1.153 55.267 54.000 0.189 0.000 0.835 84 D CB 0.281 41.217 40.800 0.226 0.000 0.966 84 D HN 0.247 nan 8.370 nan 0.000 0.476 85 V N 1.153 121.149 119.914 0.137 0.000 2.709 85 V HA 0.298 4.418 4.120 -0.000 0.000 0.308 85 V C -0.299 175.828 176.094 0.055 0.000 1.062 85 V CA -0.789 61.562 62.300 0.084 0.000 0.901 85 V CB 2.930 34.838 31.823 0.142 0.000 1.003 85 V HN -0.237 nan 8.190 nan 0.000 0.425 86 V N 5.488 125.386 119.914 -0.026 0.000 2.487 86 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 86 V C -0.421 175.606 176.094 -0.113 0.000 1.028 86 V CA -0.435 61.841 62.300 -0.040 0.000 0.860 86 V CB 1.855 33.642 31.823 -0.060 0.000 0.991 86 V HN 0.677 nan 8.190 nan 0.000 0.427 87 I N 5.491 126.030 120.570 -0.052 0.000 2.378 87 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 87 I C -0.863 175.208 176.117 -0.077 0.000 0.992 87 I CA -0.529 60.722 61.300 -0.082 0.000 1.154 87 I CB 1.940 39.933 38.000 -0.011 0.000 1.315 87 I HN 0.444 nan 8.210 nan 0.000 0.448 88 I N 5.489 125.967 120.570 -0.153 0.000 2.306 88 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 88 I C 0.951 177.033 176.117 -0.059 0.000 1.036 88 I CA 0.175 61.407 61.300 -0.113 0.000 1.221 88 I CB 1.127 39.002 38.000 -0.209 0.000 1.385 88 I HN 0.626 nan 8.210 nan 0.000 0.472 89 T N 1.845 116.396 114.554 -0.004 0.000 3.252 89 T HA 0.513 4.863 4.350 -0.000 0.000 0.286 89 T C 0.431 175.148 174.700 0.027 0.000 1.013 89 T CA -0.429 61.676 62.100 0.008 0.000 0.914 89 T CB 0.213 69.090 68.868 0.016 0.000 1.131 89 T HN 0.463 nan 8.240 nan 0.000 0.529 90 A N 0.642 123.486 122.820 0.041 0.000 2.404 90 A HA 0.774 5.094 4.320 -0.000 0.000 0.273 90 A C 0.877 178.489 177.584 0.046 0.000 1.144 90 A CA 0.247 52.318 52.037 0.057 0.000 0.806 90 A CB -0.518 18.530 19.000 0.080 0.000 1.080 90 A HN 1.299 nan 8.150 nan 0.000 0.509 91 G N 0.171 108.995 108.800 0.040 0.000 2.337 91 G HA2 0.433 4.393 3.960 -0.000 0.000 0.298 91 G HA3 0.433 4.393 3.960 -0.000 0.000 0.298 91 G C -1.421 173.493 174.900 0.024 0.000 1.335 91 G CA -0.386 44.735 45.100 0.035 0.000 0.875 91 G HN 1.044 nan 8.290 nan 0.000 0.579 92 V N 2.611 122.538 119.914 0.022 0.000 2.439 92 V HA 0.604 4.723 4.120 -0.000 0.000 0.282 92 V C -1.561 174.543 176.094 0.016 0.000 1.039 92 V CA -1.021 61.288 62.300 0.015 0.000 0.913 92 V CB 1.510 33.342 31.823 0.014 0.000 0.983 92 V HN 0.684 nan 8.190 nan 0.000 0.460 93 P HA 0.358 nan 4.420 nan 0.000 0.279 93 P C -0.476 176.836 177.300 0.020 0.000 1.252 93 P CA -0.894 62.218 63.100 0.020 0.000 0.811 93 P CB 0.944 32.653 31.700 0.016 0.000 1.035 94 R N 1.082 121.598 120.500 0.027 0.000 2.640 94 R HA 0.110 4.450 4.340 -0.000 0.000 0.270 94 R C 0.553 176.867 176.300 0.024 0.000 1.024 94 R CA 0.729 56.843 56.100 0.024 0.000 1.085 94 R CB 0.215 30.533 30.300 0.030 0.000 0.963 94 R HN 0.427 nan 8.270 nan 0.000 0.426 95 K N 3.368 123.779 120.400 0.019 0.000 2.258 95 K HA 0.429 4.749 4.320 -0.000 0.000 0.236 95 K C -2.434 174.177 176.600 0.018 0.000 1.008 95 K CA -2.089 54.209 56.287 0.018 0.000 0.869 95 K CB 1.382 33.889 32.500 0.012 0.000 1.171 95 K HN 0.352 nan 8.250 nan 0.000 0.447 96 P HA -0.004 nan 4.420 nan 0.000 0.266 96 P C -0.778 176.527 177.300 0.008 0.000 1.193 96 P CA 0.470 63.578 63.100 0.014 0.000 0.770 96 P CB 0.290 31.997 31.700 0.011 0.000 0.836 97 N N -1.116 117.587 118.700 0.006 0.000 2.967 97 N HA -0.146 4.594 4.740 -0.000 0.000 0.241 97 N C -0.516 174.997 175.510 0.005 0.000 0.983 97 N CA 0.955 54.006 53.050 0.001 0.000 0.918 97 N CB -1.738 36.748 38.487 -0.002 0.000 1.109 97 N HN 0.476 nan 8.380 nan 0.000 0.567 98 M N 0.294 119.901 119.600 0.011 0.000 2.436 98 M HA 0.281 4.761 4.480 -0.000 0.000 0.331 98 M C 0.657 176.967 176.300 0.016 0.000 1.135 98 M CA -0.212 55.095 55.300 0.011 0.000 0.987 98 M CB 2.258 34.865 32.600 0.010 0.000 1.687 98 M HN -0.059 nan 8.290 nan 0.000 0.445 99 T N 0.559 115.120 114.554 0.012 0.000 2.899 99 T HA 0.301 4.651 4.350 -0.000 0.000 0.284 99 T C 1.171 175.870 174.700 -0.002 0.000 1.004 99 T CA -0.154 61.951 62.100 0.009 0.000 1.043 99 T CB 0.904 69.775 68.868 0.006 0.000 1.013 99 T HN 0.677 nan 8.240 nan 0.000 0.518 100 R N 1.083 121.574 120.500 -0.015 0.000 2.115 100 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 100 R C 2.657 178.949 176.300 -0.012 0.000 1.111 100 R CA 1.234 57.325 56.100 -0.014 0.000 0.976 100 R CB -0.241 30.039 30.300 -0.034 0.000 0.870 100 R HN 0.485 nan 8.270 nan 0.000 0.445 101 S N 1.013 116.701 115.700 -0.021 0.000 2.419 101 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 101 S C 0.947 175.534 174.600 -0.022 0.000 1.019 101 S CA 1.232 59.417 58.200 -0.025 0.000 0.982 101 S CB -0.202 62.980 63.200 -0.031 0.000 0.789 101 S HN 0.292 nan 8.310 nan 0.000 0.490 102 D N 1.060 121.451 120.400 -0.014 0.000 2.384 102 D HA 0.007 4.647 4.640 -0.000 0.000 0.222 102 D C 1.187 177.481 176.300 -0.010 0.000 0.976 102 D CA 0.572 54.565 54.000 -0.012 0.000 0.915 102 D CB -0.101 40.696 40.800 -0.006 0.000 0.896 102 D HN 0.382 nan 8.370 nan 0.000 0.523 103 L N -0.237 120.980 121.223 -0.009 0.000 2.640 103 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 103 L C 1.904 178.766 176.870 -0.013 0.000 1.123 103 L CA -0.176 54.661 54.840 -0.004 0.000 0.900 103 L CB 0.166 42.229 42.059 0.007 0.000 1.146 103 L HN -0.008 nan 8.230 nan 0.000 0.484 104 L N 0.156 121.363 121.223 -0.027 0.000 1.997 104 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 104 L C 2.345 179.179 176.870 -0.060 0.000 1.074 104 L CA 2.370 57.180 54.840 -0.049 0.000 0.763 104 L CB -0.658 41.363 42.059 -0.064 0.000 0.890 104 L HN 0.173 nan 8.230 nan 0.000 0.434 105 T N -0.965 113.560 114.554 -0.050 0.000 2.701 105 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 105 T C 1.921 176.608 174.700 -0.022 0.000 1.040 105 T CA 1.760 63.832 62.100 -0.046 0.000 1.147 105 T CB -0.531 68.314 68.868 -0.037 0.000 0.865 105 T HN 0.271 nan 8.240 nan 0.000 0.426 106 V N 2.707 122.615 119.914 -0.009 0.000 2.252 106 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 106 V C 2.244 178.349 176.094 0.018 0.000 1.056 106 V CA 1.776 64.080 62.300 0.006 0.000 1.022 106 V CB -0.779 31.050 31.823 0.009 0.000 0.641 106 V HN 0.397 nan 8.190 nan 0.000 0.445 107 N N 0.320 119.031 118.700 0.018 0.000 2.376 107 N HA 0.090 4.829 4.740 -0.000 0.000 0.177 107 N C 1.877 177.429 175.510 0.070 0.000 1.024 107 N CA 1.313 54.387 53.050 0.040 0.000 0.893 107 N CB -0.423 38.086 38.487 0.036 0.000 0.980 107 N HN 0.507 nan 8.380 nan 0.000 0.439 108 A N 1.528 124.370 122.820 0.037 0.000 1.883 108 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 108 A C 2.194 179.905 177.584 0.210 0.000 1.186 108 A CA 1.764 53.835 52.037 0.057 0.000 0.624 108 A CB -0.522 18.341 19.000 -0.229 0.000 0.822 108 A HN 0.297 nan 8.150 nan 0.000 0.444 109 K N -0.347 120.116 120.400 0.105 0.000 2.009 109 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 109 K C 1.788 178.448 176.600 0.100 0.000 1.049 109 K CA 1.919 58.269 56.287 0.106 0.000 0.929 109 K CB -0.374 32.158 32.500 0.052 0.000 0.714 109 K HN 0.493 nan 8.250 nan 0.000 0.440 110 I N 0.297 120.916 120.570 0.082 0.000 2.179 110 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 110 I C 2.181 178.339 176.117 0.068 0.000 1.088 110 I CA 0.901 62.240 61.300 0.066 0.000 1.357 110 I CB -0.172 37.865 38.000 0.061 0.000 1.051 110 I HN 0.014 nan 8.210 nan 0.000 0.409 111 V N 0.996 120.979 119.914 0.115 0.000 2.295 111 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 111 V C 2.619 178.714 176.094 0.001 0.000 1.049 111 V CA 2.222 64.600 62.300 0.129 0.000 1.024 111 V CB -1.498 30.457 31.823 0.221 0.000 0.648 111 V HN 0.582 nan 8.190 nan 0.000 0.447 112 G N -0.648 108.155 108.800 0.006 0.000 2.476 112 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 112 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 112 G C 1.947 176.715 174.900 -0.221 0.000 1.164 112 G CA 1.522 46.462 45.100 -0.268 0.000 0.768 112 G HN 0.551 nan 8.290 nan 0.000 0.560 113 S N -0.255 115.384 115.700 -0.102 0.000 2.356 113 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 113 S C 2.473 176.959 174.600 -0.190 0.000 1.032 113 S CA 1.734 59.864 58.200 -0.115 0.000 1.005 113 S CB -0.391 62.781 63.200 -0.047 0.000 0.867 113 S HN 0.129 nan 8.310 nan 0.000 0.449 114 V N 2.635 122.453 119.914 -0.161 0.000 2.255 114 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 114 V C 3.081 179.032 176.094 -0.238 0.000 1.051 114 V CA 1.868 64.057 62.300 -0.186 0.000 1.018 114 V CB -1.659 30.158 31.823 -0.010 0.000 0.641 114 V HN 0.673 nan 8.190 nan 0.000 0.445 115 A N -0.234 122.348 122.820 -0.396 0.000 1.915 115 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 115 A C 2.144 179.375 177.584 -0.587 0.000 1.198 115 A CA 2.450 53.920 52.037 -0.946 0.000 0.647 115 A CB -0.660 17.642 19.000 -1.163 0.000 0.825 115 A HN 0.682 nan 8.150 nan 0.000 0.456 116 E N -0.407 119.541 120.200 -0.420 0.000 2.085 116 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 116 E C 1.885 178.325 176.600 -0.267 0.000 0.994 116 E CA 1.152 57.364 56.400 -0.313 0.000 0.801 116 E CB -0.307 29.247 29.700 -0.242 0.000 0.743 116 E HN 0.631 nan 8.360 nan 0.000 0.453 117 N N 0.662 119.210 118.700 -0.254 0.000 2.084 117 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 117 N C 2.105 177.553 175.510 -0.103 0.000 1.030 117 N CA 1.031 53.978 53.050 -0.171 0.000 0.849 117 N CB -0.213 38.071 38.487 -0.339 0.000 1.012 117 N HN 0.017 nan 8.380 nan 0.000 0.423 118 V N 1.273 121.100 119.914 -0.145 0.000 2.261 118 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 118 V C 2.581 178.632 176.094 -0.072 0.000 1.047 118 V CA 2.063 64.337 62.300 -0.042 0.000 1.015 118 V CB -1.339 30.561 31.823 0.128 0.000 0.642 118 V HN 0.329 nan 8.190 nan 0.000 0.446 119 G N -0.515 108.183 108.800 -0.170 0.000 2.505 119 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 119 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 119 G C 1.681 176.477 174.900 -0.172 0.000 1.145 119 G CA 1.382 46.375 45.100 -0.177 0.000 0.761 119 G HN 0.488 nan 8.290 nan 0.000 0.571 120 K N -0.989 119.270 120.400 -0.235 0.000 2.021 120 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 120 K C 2.215 178.597 176.600 -0.364 0.000 1.047 120 K CA 0.852 56.928 56.287 -0.351 0.000 0.943 120 K CB -0.148 32.035 32.500 -0.528 0.000 0.725 120 K HN 0.392 nan 8.250 nan 0.000 0.439 121 Y N -0.345 119.904 120.300 -0.084 0.000 2.448 121 Y HA 0.019 4.569 4.550 -0.000 0.000 0.289 121 Y C 1.028 176.893 175.900 -0.058 0.000 1.114 121 Y CA 0.062 58.122 58.100 -0.067 0.000 1.235 121 Y CB 0.356 38.779 38.460 -0.061 0.000 1.045 121 Y HN 0.229 nan 8.280 nan 0.000 0.554 122 C N -1.791 117.551 119.300 0.070 0.000 3.493 122 C HA 0.394 4.854 4.460 -0.000 0.000 0.228 122 C C -1.795 173.207 174.990 0.019 0.000 1.227 122 C CA -1.982 57.060 59.018 0.040 0.000 1.291 122 C CB 0.297 28.062 27.740 0.041 0.000 1.820 122 C HN 0.100 nan 8.230 nan 0.000 0.547 123 P HA -0.082 nan 4.420 nan 0.000 0.230 123 P C 0.638 177.949 177.300 0.017 0.000 1.158 123 P CA 1.351 64.445 63.100 -0.010 0.000 0.769 123 P CB 0.101 31.781 31.700 -0.034 0.000 0.807 124 N N -0.553 118.167 118.700 0.034 0.000 2.280 124 N HA 0.197 4.937 4.740 -0.000 0.000 0.192 124 N C 0.535 176.097 175.510 0.086 0.000 1.109 124 N CA -0.375 52.711 53.050 0.060 0.000 0.855 124 N CB 0.134 38.657 38.487 0.060 0.000 0.974 124 N HN 0.078 nan 8.380 nan 0.000 0.482 125 A N 0.789 123.648 122.820 0.064 0.000 2.425 125 A HA 0.168 4.488 4.320 -0.000 0.000 0.242 125 A C -0.454 177.146 177.584 0.027 0.000 1.077 125 A CA -0.155 51.914 52.037 0.054 0.000 0.781 125 A CB -0.008 19.007 19.000 0.027 0.000 1.020 125 A HN 0.257 nan 8.150 nan 0.000 0.494 126 F N 2.643 122.420 119.950 -0.288 0.000 2.438 126 F HA 0.477 5.004 4.527 -0.000 0.000 0.356 126 F C -0.115 175.502 175.800 -0.305 0.000 1.099 126 F CA -0.250 57.472 58.000 -0.463 0.000 1.185 126 F CB 0.940 39.197 39.000 -1.238 0.000 1.115 126 F HN 0.259 nan 8.300 nan 0.000 0.526 127 V N 8.044 127.529 119.914 -0.715 0.000 2.417 127 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 127 V C -0.094 175.537 176.094 -0.771 0.000 1.024 127 V CA -0.735 61.193 62.300 -0.621 0.000 0.861 127 V CB 1.598 33.076 31.823 -0.576 0.000 0.985 127 V HN 0.553 nan 8.190 nan 0.000 0.436 128 I N 4.680 124.923 120.570 -0.546 0.000 2.382 128 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 128 I C -0.146 175.755 176.117 -0.360 0.000 1.007 128 I CA -0.184 60.867 61.300 -0.415 0.000 1.142 128 I CB 1.437 39.301 38.000 -0.226 0.000 1.289 128 I HN 0.612 nan 8.210 nan 0.000 0.453 129 C N 7.130 126.209 119.300 -0.368 0.000 2.369 129 C HA 0.526 4.986 4.460 -0.000 0.000 0.358 129 C C 1.314 176.192 174.990 -0.187 0.000 1.274 129 C CA -0.213 58.618 59.018 -0.312 0.000 1.935 129 C CB -0.145 27.382 27.740 -0.355 0.000 2.431 129 C HN 0.873 nan 8.230 nan 0.000 0.545 130 I N 2.559 123.050 120.570 -0.131 0.000 3.565 130 I HA 0.045 4.215 4.170 -0.000 0.000 0.287 130 I C 1.178 177.270 176.117 -0.043 0.000 1.193 130 I CA 0.297 61.549 61.300 -0.081 0.000 1.402 130 I CB -0.484 37.487 38.000 -0.048 0.000 1.284 130 I HN 0.623 nan 8.210 nan 0.000 0.454 131 T N 3.147 117.683 114.554 -0.030 0.000 2.777 131 T HA -0.110 4.240 4.350 -0.000 0.000 0.273 131 T C 0.017 174.728 174.700 0.019 0.000 1.016 131 T CA 0.573 62.676 62.100 0.004 0.000 1.156 131 T CB -0.506 68.371 68.868 0.015 0.000 1.019 131 T HN 0.234 nan 8.240 nan 0.000 0.503 132 N N 3.966 122.690 118.700 0.040 0.000 2.515 132 N HA 0.292 5.032 4.740 -0.000 0.000 0.279 132 N C -2.441 173.089 175.510 0.034 0.000 1.164 132 N CA -1.793 51.290 53.050 0.054 0.000 0.982 132 N CB 0.815 39.343 38.487 0.068 0.000 1.170 132 N HN 0.368 nan 8.380 nan 0.000 0.474 133 P HA -0.054 nan 4.420 nan 0.000 0.276 133 P C 0.699 178.028 177.300 0.047 0.000 1.264 133 P CA -0.109 63.011 63.100 0.034 0.000 0.769 133 P CB 0.762 32.464 31.700 0.003 0.000 0.840 134 L N 4.154 125.432 121.223 0.091 0.000 1.990 134 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 134 L C 1.255 178.138 176.870 0.022 0.000 1.072 134 L CA 2.310 57.181 54.840 0.050 0.000 0.755 134 L CB -0.997 41.091 42.059 0.048 0.000 0.889 134 L HN 0.306 nan 8.230 nan 0.000 0.432 135 D N -0.129 120.305 120.400 0.057 0.000 2.178 135 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 135 D C 2.105 178.455 176.300 0.083 0.000 0.974 135 D CA 1.327 55.373 54.000 0.078 0.000 0.841 135 D CB 0.261 41.115 40.800 0.091 0.000 0.953 135 D HN 0.502 nan 8.370 nan 0.000 0.478 136 A N 0.940 123.787 122.820 0.045 0.000 1.898 136 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 136 A C 2.171 179.810 177.584 0.091 0.000 1.183 136 A CA 0.825 52.886 52.037 0.040 0.000 0.622 136 A CB -0.220 18.763 19.000 -0.027 0.000 0.824 136 A HN 0.029 nan 8.150 nan 0.000 0.444 137 M N 0.189 119.822 119.600 0.055 0.000 2.086 137 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 137 M C 2.218 178.542 176.300 0.039 0.000 1.067 137 M CA 1.549 56.900 55.300 0.085 0.000 1.116 137 M CB -1.472 31.158 32.600 0.050 0.000 1.348 137 M HN 0.296 nan 8.290 nan 0.000 0.407 138 V N -1.224 118.602 119.914 -0.146 0.000 2.343 138 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 138 V C 2.270 177.966 176.094 -0.664 0.000 1.051 138 V CA 1.747 63.764 62.300 -0.472 0.000 1.036 138 V CB -1.562 29.779 31.823 -0.804 0.000 0.654 138 V HN 0.320 nan 8.190 nan 0.000 0.451 139 Y N -0.004 119.991 120.300 -0.508 0.000 2.097 139 Y HA -0.344 4.206 4.550 -0.000 0.000 0.282 139 Y C 2.615 178.553 175.900 0.063 0.000 1.152 139 Y CA 2.356 60.407 58.100 -0.082 0.000 1.136 139 Y CB -0.424 38.151 38.460 0.191 0.000 0.975 139 Y HN 0.239 nan 8.280 nan 0.000 0.498 140 Y N -0.367 120.047 120.300 0.191 0.000 2.224 140 Y HA -0.283 4.267 4.550 -0.000 0.000 0.289 140 Y C 2.218 178.106 175.900 -0.020 0.000 1.146 140 Y CA 1.421 59.584 58.100 0.105 0.000 1.182 140 Y CB -1.081 37.430 38.460 0.085 0.000 0.983 140 Y HN 0.324 nan 8.280 nan 0.000 0.524 141 F N 0.940 120.801 119.950 -0.149 0.000 2.102 141 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 141 F C 2.541 178.180 175.800 -0.269 0.000 1.105 141 F CA 2.354 60.201 58.000 -0.255 0.000 1.239 141 F CB -0.428 38.430 39.000 -0.237 0.000 0.991 141 F HN -0.010 nan 8.300 nan 0.000 0.474 142 K N 0.348 120.713 120.400 -0.057 0.000 2.057 142 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 142 K C 2.216 178.675 176.600 -0.235 0.000 1.050 142 K CA 1.777 58.004 56.287 -0.100 0.000 0.935 142 K CB -0.420 32.070 32.500 -0.017 0.000 0.715 142 K HN 0.452 nan 8.250 nan 0.000 0.439 143 E N 0.435 120.483 120.200 -0.253 0.000 2.031 143 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 143 E C 1.571 178.008 176.600 -0.272 0.000 0.994 143 E CA 1.180 57.449 56.400 -0.219 0.000 0.800 143 E CB 0.198 29.847 29.700 -0.086 0.000 0.752 143 E HN 0.113 nan 8.360 nan 0.000 0.447 144 K N 0.037 120.181 120.400 -0.426 0.000 2.418 144 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 144 K C 2.025 178.323 176.600 -0.503 0.000 1.035 144 K CA 0.953 56.942 56.287 -0.498 0.000 1.003 144 K CB 0.454 32.507 32.500 -0.745 0.000 0.793 144 K HN 0.182 nan 8.250 nan 0.000 0.494 145 S N -1.677 113.689 115.700 -0.556 0.000 2.506 145 S HA 0.138 4.608 4.470 -0.000 0.000 0.219 145 S C 1.535 175.953 174.600 -0.304 0.000 1.031 145 S CA 0.657 58.536 58.200 -0.535 0.000 0.911 145 S CB 0.497 63.189 63.200 -0.847 0.000 0.812 145 S HN 0.288 nan 8.310 nan 0.000 0.497 146 G N 1.467 110.119 108.800 -0.245 0.000 2.212 146 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.266 146 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.266 146 G C 0.114 174.944 174.900 -0.117 0.000 0.978 146 G CA 0.315 45.317 45.100 -0.164 0.000 0.632 146 G HN 0.603 nan 8.290 nan 0.000 0.537 147 I N 2.867 123.379 120.570 -0.097 0.000 2.710 147 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 147 I C -1.228 174.873 176.117 -0.027 0.000 1.181 147 I CA -1.485 59.799 61.300 -0.026 0.000 1.430 147 I CB 0.673 38.706 38.000 0.054 0.000 1.367 147 I HN -0.027 nan 8.210 nan 0.000 0.577 148 P HA 0.017 nan 4.420 nan 0.000 0.270 148 P C 0.130 177.430 177.300 -0.001 0.000 1.223 148 P CA -0.195 62.895 63.100 -0.017 0.000 0.785 148 P CB 0.685 32.395 31.700 0.017 0.000 0.923 149 A N 2.525 125.323 122.820 -0.037 0.000 1.972 149 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 149 A C 1.672 179.309 177.584 0.087 0.000 1.169 149 A CA 1.622 53.643 52.037 -0.028 0.000 0.635 149 A CB -1.215 17.750 19.000 -0.058 0.000 0.810 149 A HN 0.742 nan 8.150 nan 0.000 0.446 150 N N -1.234 117.531 118.700 0.107 0.000 2.515 150 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 150 N C 0.513 176.181 175.510 0.263 0.000 1.109 150 N CA 0.644 53.795 53.050 0.168 0.000 0.903 150 N CB -0.006 38.565 38.487 0.139 0.000 0.969 150 N HN 0.236 nan 8.380 nan 0.000 0.450 151 K N 0.691 121.209 120.400 0.197 0.000 2.387 151 K HA 0.264 4.584 4.320 -0.000 0.000 0.203 151 K C -0.335 176.198 176.600 -0.112 0.000 1.030 151 K CA -0.079 56.336 56.287 0.213 0.000 1.099 151 K CB 1.521 34.120 32.500 0.164 0.000 0.863 151 K HN 0.046 nan 8.250 nan 0.000 0.529 152 V N 1.339 121.202 119.914 -0.086 0.000 2.686 152 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 152 V C -0.065 176.013 176.094 -0.027 0.000 1.065 152 V CA -1.277 60.915 62.300 -0.180 0.000 0.894 152 V CB 1.712 33.552 31.823 0.028 0.000 1.004 152 V HN 0.333 nan 8.190 nan 0.000 0.424 153 C N 1.207 120.379 119.300 -0.213 0.000 3.291 153 C HA 1.018 5.478 4.460 -0.000 0.000 0.316 153 C C 0.274 175.188 174.990 -0.125 0.000 1.391 153 C CA -0.343 58.675 59.018 -0.000 0.000 1.394 153 C CB 1.405 29.168 27.740 0.039 0.000 1.744 153 C HN 1.278 nan 8.230 nan 0.000 0.461 154 G N 1.314 110.096 108.800 -0.029 0.000 2.416 154 G HA2 0.559 4.519 3.960 -0.000 0.000 0.324 154 G HA3 0.559 4.519 3.960 -0.000 0.000 0.324 154 G C -0.437 174.419 174.900 -0.073 0.000 1.194 154 G CA -0.467 44.576 45.100 -0.096 0.000 0.922 154 G HN 0.915 nan 8.290 nan 0.000 0.467 155 M N 3.160 122.694 119.600 -0.110 0.000 2.435 155 M HA 0.197 4.677 4.480 -0.000 0.000 0.338 155 M C 0.718 176.892 176.300 -0.209 0.000 1.628 155 M CA 0.221 55.457 55.300 -0.107 0.000 1.215 155 M CB 0.067 32.614 32.600 -0.089 0.000 1.905 155 M HN 0.675 nan 8.290 nan 0.000 0.457 156 S N 3.153 118.735 115.700 -0.196 0.000 4.471 156 S HA 0.204 4.674 4.470 -0.000 0.000 0.191 156 S C 1.554 176.078 174.600 -0.127 0.000 1.128 156 S CA 0.252 58.235 58.200 -0.363 0.000 1.153 156 S CB -0.593 62.411 63.200 -0.327 0.000 1.583 156 S HN 0.587 nan 8.310 nan 0.000 0.590 157 G N 2.000 110.785 108.800 -0.025 0.000 2.450 157 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 157 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 157 G C 1.355 176.283 174.900 0.046 0.000 1.130 157 G CA 1.327 46.448 45.100 0.035 0.000 0.760 157 G HN 0.458 nan 8.290 nan 0.000 0.557 158 V N 0.567 120.500 119.914 0.032 0.000 2.295 158 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 158 V C 2.673 178.795 176.094 0.048 0.000 1.049 158 V CA 1.729 64.055 62.300 0.044 0.000 1.024 158 V CB -0.430 31.418 31.823 0.040 0.000 0.648 158 V HN 0.386 nan 8.190 nan 0.000 0.447 159 L N 0.450 121.691 121.223 0.031 0.000 2.017 159 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 159 L C 2.125 179.045 176.870 0.083 0.000 1.073 159 L CA 2.117 56.988 54.840 0.050 0.000 0.745 159 L CB -1.003 41.077 42.059 0.035 0.000 0.894 159 L HN 0.329 nan 8.230 nan 0.000 0.432 160 D N -0.995 119.462 120.400 0.095 0.000 2.144 160 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 160 D C 2.212 178.584 176.300 0.120 0.000 0.978 160 D CA 1.391 55.451 54.000 0.101 0.000 0.833 160 D CB -0.015 40.842 40.800 0.095 0.000 0.961 160 D HN 0.358 nan 8.370 nan 0.000 0.470 161 S N 0.872 116.651 115.700 0.132 0.000 2.368 161 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 161 S C 2.186 176.884 174.600 0.163 0.000 1.030 161 S CA 1.100 59.412 58.200 0.187 0.000 0.999 161 S CB -0.221 63.063 63.200 0.141 0.000 0.844 161 S HN 0.367 nan 8.310 nan 0.000 0.459 162 A N 2.070 124.954 122.820 0.107 0.000 1.908 162 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 162 A C 2.168 179.805 177.584 0.089 0.000 1.181 162 A CA 1.477 53.561 52.037 0.078 0.000 0.627 162 A CB -0.498 18.538 19.000 0.060 0.000 0.818 162 A HN 0.442 nan 8.150 nan 0.000 0.445 163 R N -2.041 118.527 120.500 0.113 0.000 2.081 163 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 163 R C 2.035 178.446 176.300 0.185 0.000 1.131 163 R CA 1.439 57.610 56.100 0.118 0.000 0.960 163 R CB -0.521 29.840 30.300 0.102 0.000 0.856 163 R HN 0.538 nan 8.270 nan 0.000 0.436 164 F N 2.107 122.066 119.950 0.014 0.000 2.102 164 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 164 F C 2.129 177.928 175.800 -0.001 0.000 1.105 164 F CA 1.466 59.471 58.000 0.009 0.000 1.239 164 F CB -0.347 38.660 39.000 0.012 0.000 0.991 164 F HN -0.179 nan 8.300 nan 0.000 0.474 165 R N -0.857 119.664 120.500 0.035 0.000 2.073 165 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 165 R C 2.574 178.835 176.300 -0.064 0.000 1.134 165 R CA 1.707 57.744 56.100 -0.105 0.000 0.952 165 R CB -1.367 28.901 30.300 -0.054 0.000 0.850 165 R HN 0.473 nan 8.270 nan 0.000 0.433 166 C N 1.409 120.709 119.300 0.000 0.000 2.413 166 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 166 C C 2.193 177.183 174.990 -0.000 0.000 1.236 166 C CA 1.158 60.176 59.018 0.000 0.000 1.735 166 C CB -1.025 26.729 27.740 0.022 0.000 2.031 166 C HN 0.487 nan 8.230 nan 0.000 0.474 167 N N 0.787 119.509 118.700 0.037 0.000 2.188 167 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 167 N C 1.572 177.083 175.510 0.000 0.000 1.018 167 N CA 1.063 54.142 53.050 0.047 0.000 0.858 167 N CB -0.615 37.942 38.487 0.117 0.000 0.989 167 N HN 0.346 nan 8.380 nan 0.000 0.426 168 L N 1.475 122.662 121.223 -0.059 0.000 2.012 168 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 168 L C 2.581 179.365 176.870 -0.142 0.000 1.073 168 L CA 1.579 56.331 54.840 -0.147 0.000 0.748 168 L CB -1.617 40.254 42.059 -0.313 0.000 0.891 168 L HN 0.260 nan 8.230 nan 0.000 0.431 169 S N -0.951 114.673 115.700 -0.127 0.000 2.383 169 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 169 S C 2.109 176.661 174.600 -0.081 0.000 1.026 169 S CA 0.710 58.840 58.200 -0.117 0.000 0.981 169 S CB -0.371 62.772 63.200 -0.095 0.000 0.818 169 S HN 0.389 nan 8.310 nan 0.000 0.472 170 R N 1.270 121.739 120.500 -0.052 0.000 2.096 170 R HA 0.069 4.409 4.340 -0.000 0.000 0.235 170 R C 2.773 179.054 176.300 -0.033 0.000 1.127 170 R CA 1.273 57.354 56.100 -0.033 0.000 0.968 170 R CB -0.796 29.495 30.300 -0.014 0.000 0.861 170 R HN 0.597 nan 8.270 nan 0.000 0.440 171 A N 0.930 123.727 122.820 -0.038 0.000 1.902 171 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 171 A C 1.997 179.552 177.584 -0.048 0.000 1.181 171 A CA 1.183 53.200 52.037 -0.033 0.000 0.623 171 A CB -0.291 18.691 19.000 -0.030 0.000 0.818 171 A HN 0.199 nan 8.150 nan 0.000 0.443 172 L N -1.287 119.882 121.223 -0.090 0.000 2.567 172 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 172 L C 1.502 178.332 176.870 -0.066 0.000 1.119 172 L CA 0.439 55.213 54.840 -0.109 0.000 0.871 172 L CB -0.054 41.847 42.059 -0.263 0.000 1.036 172 L HN 0.555 nan 8.230 nan 0.000 0.459 173 G N 1.365 110.133 108.800 -0.052 0.000 2.246 173 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.273 173 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.273 173 G C 0.081 174.962 174.900 -0.033 0.000 1.055 173 G CA 0.422 45.503 45.100 -0.031 0.000 0.851 173 G HN 0.295 nan 8.290 nan 0.000 0.500 174 V N -3.859 116.021 119.914 -0.057 0.000 3.046 174 V HA 0.824 4.944 4.120 -0.000 0.000 0.316 174 V C 0.700 176.764 176.094 -0.050 0.000 1.104 174 V CA -1.356 60.913 62.300 -0.052 0.000 1.006 174 V CB 1.792 33.570 31.823 -0.075 0.000 1.058 174 V HN 0.486 nan 8.190 nan 0.000 0.440 175 K N 2.737 123.114 120.400 -0.037 0.000 2.472 175 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 175 K C -1.705 174.868 176.600 -0.045 0.000 1.028 175 K CA -0.583 55.684 56.287 -0.033 0.000 1.045 175 K CB 0.949 33.436 32.500 -0.022 0.000 0.902 175 K HN 0.575 nan 8.250 nan 0.000 0.478 176 P HA -0.206 nan 4.420 nan 0.000 0.216 176 P C 0.932 178.204 177.300 -0.047 0.000 1.150 176 P CA 1.436 64.506 63.100 -0.049 0.000 0.843 176 P CB 0.106 31.785 31.700 -0.035 0.000 0.787 177 S N -1.735 113.946 115.700 -0.032 0.000 2.547 177 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 177 S C 1.449 176.032 174.600 -0.028 0.000 0.980 177 S CA 0.966 59.151 58.200 -0.024 0.000 0.941 177 S CB -0.995 62.197 63.200 -0.013 0.000 0.763 177 S HN 0.052 nan 8.310 nan 0.000 0.532 178 D N 1.167 121.544 120.400 -0.038 0.000 2.347 178 D HA 0.143 4.782 4.640 -0.000 0.000 0.213 178 D C 0.076 176.339 176.300 -0.061 0.000 0.985 178 D CA 0.239 54.216 54.000 -0.039 0.000 0.879 178 D CB 0.159 40.938 40.800 -0.035 0.000 0.919 178 D HN 0.290 nan 8.370 nan 0.000 0.526 179 V N 1.042 120.904 119.914 -0.087 0.000 2.461 179 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 179 V C 0.453 176.491 176.094 -0.094 0.000 1.047 179 V CA -0.513 61.712 62.300 -0.125 0.000 0.955 179 V CB 1.465 33.178 31.823 -0.182 0.000 0.988 179 V HN -0.053 nan 8.190 nan 0.000 0.471 180 S N 4.517 120.166 115.700 -0.084 0.000 2.420 180 S HA 0.791 5.261 4.470 -0.000 0.000 0.313 180 S C -0.306 174.247 174.600 -0.077 0.000 1.079 180 S CA 0.034 58.203 58.200 -0.052 0.000 1.104 180 S CB 0.551 63.741 63.200 -0.018 0.000 0.969 180 S HN 1.221 nan 8.310 nan 0.000 0.471 181 A N 5.176 127.960 122.820 -0.060 0.000 2.488 181 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 181 A C -0.709 176.968 177.584 0.154 0.000 1.045 181 A CA -0.871 51.133 52.037 -0.055 0.000 0.703 181 A CB 0.908 19.627 19.000 -0.468 0.000 1.271 181 A HN 1.187 nan 8.150 nan 0.000 0.400 182 I N -0.820 119.913 120.570 0.271 0.000 2.892 182 I HA 0.939 5.109 4.170 -0.000 0.000 0.306 182 I C -1.291 174.975 176.117 0.250 0.000 1.078 182 I CA -1.293 60.151 61.300 0.241 0.000 1.032 182 I CB 2.327 40.410 38.000 0.139 0.000 1.229 182 I HN 0.274 nan 8.210 nan 0.000 0.435 183 V N 4.604 124.597 119.914 0.132 0.000 2.531 183 V HA 0.591 4.711 4.120 -0.000 0.000 0.301 183 V C 0.118 176.235 176.094 0.039 0.000 1.034 183 V CA -0.512 61.800 62.300 0.021 0.000 0.865 183 V CB 1.617 33.417 31.823 -0.037 0.000 0.995 183 V HN 0.734 nan 8.190 nan 0.000 0.424 184 V N 1.901 121.837 119.914 0.037 0.000 3.166 184 V HA 1.142 5.262 4.120 -0.000 0.000 0.317 184 V C 0.482 176.625 176.094 0.082 0.000 1.136 184 V CA 0.136 62.480 62.300 0.073 0.000 1.035 184 V CB 1.174 33.046 31.823 0.082 0.000 1.110 184 V HN 1.842 nan 8.190 nan 0.000 0.450 185 G N 0.288 109.150 108.800 0.104 0.000 2.568 185 G HA2 0.265 4.225 3.960 -0.000 0.000 0.222 185 G HA3 0.265 4.225 3.960 -0.000 0.000 0.222 185 G C 0.298 175.135 174.900 -0.105 0.000 1.321 185 G CA -0.033 44.998 45.100 -0.115 0.000 0.893 185 G HN 2.205 nan 8.290 nan 0.000 0.569 186 G N -1.114 107.593 108.800 -0.154 0.000 2.483 186 G HA2 0.490 4.450 3.960 -0.000 0.000 0.248 186 G HA3 0.490 4.450 3.960 -0.000 0.000 0.248 186 G C 0.014 174.907 174.900 -0.011 0.000 1.248 186 G CA 0.606 45.661 45.100 -0.075 0.000 0.838 186 G HN 1.257 nan 8.290 nan 0.000 0.566 187 H N 0.909 119.940 119.070 -0.065 0.000 3.198 187 H HA 0.487 5.043 4.556 -0.000 0.000 0.255 187 H C 0.751 176.037 175.328 -0.071 0.000 1.729 187 H CA 0.751 56.764 56.048 -0.059 0.000 1.495 187 H CB -0.391 29.352 29.762 -0.032 0.000 1.807 187 H HN 0.720 nan 8.280 nan 0.000 0.554 188 G N 2.057 110.693 108.800 -0.274 0.000 2.500 188 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.299 188 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.299 188 G C -0.079 174.640 174.900 -0.301 0.000 1.242 188 G CA -0.429 44.499 45.100 -0.288 0.000 0.859 188 G HN 0.286 nan 8.290 nan 0.000 0.481 189 D N 0.138 120.372 120.400 -0.276 0.000 2.265 189 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 189 D C 1.539 177.628 176.300 -0.351 0.000 0.977 189 D CA 1.128 54.884 54.000 -0.407 0.000 0.871 189 D CB 0.273 40.964 40.800 -0.181 0.000 0.925 189 D HN 0.567 nan 8.370 nan 0.000 0.485 190 E N 0.024 120.090 120.200 -0.222 0.000 2.451 190 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 190 E C 0.482 176.986 176.600 -0.161 0.000 1.027 190 E CA -0.323 55.977 56.400 -0.168 0.000 0.914 190 E CB 0.062 29.689 29.700 -0.122 0.000 1.054 190 E HN 0.411 nan 8.360 nan 0.000 0.461 191 M N -0.162 119.324 119.600 -0.191 0.000 2.252 191 M HA 0.192 4.672 4.480 -0.000 0.000 0.333 191 M C -0.377 175.837 176.300 -0.144 0.000 1.111 191 M CA 0.365 55.577 55.300 -0.148 0.000 1.140 191 M CB 0.423 32.936 32.600 -0.145 0.000 1.538 191 M HN -0.193 nan 8.290 nan 0.000 0.448 192 I N 3.837 124.352 120.570 -0.092 0.000 2.412 192 I HA 0.398 4.568 4.170 -0.000 0.000 0.279 192 I C -2.341 173.694 176.117 -0.136 0.000 1.063 192 I CA -1.804 59.449 61.300 -0.079 0.000 1.193 192 I CB 0.778 38.795 38.000 0.028 0.000 1.370 192 I HN 0.496 nan 8.210 nan 0.000 0.479 193 P HA 0.120 nan 4.420 nan 0.000 0.266 193 P C -0.357 176.829 177.300 -0.191 0.000 1.215 193 P CA -0.030 62.721 63.100 -0.583 0.000 0.763 193 P CB 0.436 31.339 31.700 -1.329 0.000 0.806 194 L N 3.665 124.936 121.223 0.081 0.000 2.387 194 L HA 0.083 4.422 4.340 -0.000 0.000 0.267 194 L C 1.802 178.840 176.870 0.280 0.000 1.197 194 L CA -0.062 54.878 54.840 0.167 0.000 1.070 194 L CB -0.526 41.616 42.059 0.139 0.000 1.349 194 L HN 0.461 nan 8.230 nan 0.000 0.422 195 T N -3.494 111.218 114.554 0.264 0.000 2.881 195 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 195 T C 1.919 176.718 174.700 0.166 0.000 1.068 195 T CA 1.308 63.573 62.100 0.274 0.000 1.131 195 T CB -0.150 68.871 68.868 0.254 0.000 0.871 195 T HN 0.606 nan 8.240 nan 0.000 0.479 196 S N 2.009 117.786 115.700 0.129 0.000 2.469 196 S HA -0.061 4.409 4.470 -0.000 0.000 0.238 196 S C 2.009 176.659 174.600 0.084 0.000 0.998 196 S CA 0.912 59.170 58.200 0.096 0.000 0.957 196 S CB -0.640 62.604 63.200 0.074 0.000 0.764 196 S HN 0.793 nan 8.310 nan 0.000 0.514 197 S N -0.143 115.612 115.700 0.092 0.000 2.629 197 S HA 0.369 4.839 4.470 -0.000 0.000 0.236 197 S C 0.165 174.799 174.600 0.055 0.000 1.010 197 S CA -0.541 57.702 58.200 0.071 0.000 0.981 197 S CB -0.119 63.123 63.200 0.071 0.000 0.919 197 S HN 0.202 nan 8.310 nan 0.000 0.514 198 V N 3.875 123.817 119.914 0.047 0.000 2.599 198 V HA 0.389 4.509 4.120 -0.000 0.000 0.300 198 V C 0.781 176.866 176.094 -0.015 0.000 1.034 198 V CA 0.609 62.891 62.300 -0.031 0.000 1.115 198 V CB 0.456 32.210 31.823 -0.116 0.000 0.934 198 V HN 0.726 nan 8.190 nan 0.000 0.485 199 T N 3.499 118.032 114.554 -0.035 0.000 2.893 199 T HA 0.742 5.092 4.350 -0.000 0.000 0.291 199 T C -0.975 173.697 174.700 -0.047 0.000 1.028 199 T CA -0.820 61.281 62.100 0.002 0.000 0.995 199 T CB 1.865 70.750 68.868 0.028 0.000 1.051 199 T HN 0.284 nan 8.240 nan 0.000 0.470 200 I N 1.903 122.466 120.570 -0.011 0.000 2.411 200 I HA 0.507 4.677 4.170 -0.000 0.000 0.284 200 I C 1.296 177.451 176.117 0.065 0.000 1.012 200 I CA -0.240 61.009 61.300 -0.085 0.000 1.119 200 I CB 0.317 38.060 38.000 -0.429 0.000 1.261 200 I HN 1.230 nan 8.210 nan 0.000 0.448 201 G N 4.645 113.462 108.800 0.028 0.000 2.283 201 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.280 201 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.280 201 G C 1.047 175.984 174.900 0.063 0.000 1.029 201 G CA 0.833 45.965 45.100 0.053 0.000 0.840 201 G HN 1.683 nan 8.290 nan 0.000 0.505 202 G N -1.325 107.506 108.800 0.052 0.000 2.159 202 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.256 202 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.256 202 G C 0.491 175.431 174.900 0.066 0.000 0.977 202 G CA 0.766 45.895 45.100 0.048 0.000 0.652 202 G HN 2.204 nan 8.290 nan 0.000 0.531 203 I N 0.088 120.728 120.570 0.118 0.000 2.404 203 I HA 0.703 4.872 4.170 -0.000 0.000 0.293 203 I C 0.237 176.468 176.117 0.190 0.000 0.992 203 I CA -1.559 59.823 61.300 0.136 0.000 1.149 203 I CB 0.855 38.910 38.000 0.093 0.000 1.315 203 I HN -0.125 nan 8.210 nan 0.000 0.446 204 L N 6.313 127.610 121.223 0.124 0.000 2.615 204 L HA -0.097 4.243 4.340 -0.000 0.000 0.284 204 L C 1.049 178.045 176.870 0.211 0.000 1.237 204 L CA 0.559 55.472 54.840 0.122 0.000 0.905 204 L CB 0.223 42.329 42.059 0.079 0.000 1.149 204 L HN 0.804 nan 8.230 nan 0.000 0.499 205 L N 3.488 124.806 121.223 0.158 0.000 2.043 205 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 205 L C 2.458 179.442 176.870 0.190 0.000 1.075 205 L CA 2.193 57.132 54.840 0.164 0.000 0.752 205 L CB -0.587 41.498 42.059 0.042 0.000 0.891 205 L HN 0.942 nan 8.230 nan 0.000 0.432 206 S N -1.513 114.264 115.700 0.129 0.000 2.400 206 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 206 S C 1.686 176.325 174.600 0.065 0.000 1.025 206 S CA 1.273 59.529 58.200 0.093 0.000 0.993 206 S CB -0.910 62.342 63.200 0.087 0.000 0.808 206 S HN 0.546 nan 8.310 nan 0.000 0.478 207 D N 1.152 121.588 120.400 0.060 0.000 2.144 207 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 207 D C 1.417 177.655 176.300 -0.104 0.000 0.984 207 D CA 0.923 54.895 54.000 -0.047 0.000 0.834 207 D CB -0.528 40.199 40.800 -0.122 0.000 0.955 207 D HN 0.501 nan 8.370 nan 0.000 0.465 208 F N 0.280 120.212 119.950 -0.030 0.000 2.234 208 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 208 F C 2.383 178.151 175.800 -0.053 0.000 1.087 208 F CA 0.366 58.344 58.000 -0.037 0.000 1.340 208 F CB -0.428 38.550 39.000 -0.037 0.000 1.031 208 F HN -0.153 nan 8.300 nan 0.000 0.500 209 V N 0.613 120.584 119.914 0.095 0.000 2.270 209 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 209 V C 2.382 178.450 176.094 -0.044 0.000 1.043 209 V CA 2.192 64.472 62.300 -0.035 0.000 1.014 209 V CB -0.800 30.927 31.823 -0.161 0.000 0.645 209 V HN 0.359 nan 8.190 nan 0.000 0.447 210 E N 0.142 120.322 120.200 -0.033 0.000 2.204 210 E HA -0.228 4.121 4.350 -0.000 0.000 0.194 210 E C 1.934 178.511 176.600 -0.038 0.000 0.989 210 E CA 1.261 57.642 56.400 -0.032 0.000 0.824 210 E CB -0.450 29.238 29.700 -0.021 0.000 0.756 210 E HN 0.521 nan 8.360 nan 0.000 0.477 211 Q N -0.079 119.688 119.800 -0.054 0.000 2.444 211 Q HA 0.129 4.469 4.340 -0.000 0.000 0.206 211 Q C 1.098 177.083 176.000 -0.025 0.000 0.948 211 Q CA 0.884 56.651 55.803 -0.060 0.000 0.946 211 Q CB 0.596 29.260 28.738 -0.123 0.000 1.027 211 Q HN 0.588 nan 8.270 nan 0.000 0.513 212 G N 1.125 109.921 108.800 -0.008 0.000 2.159 212 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.256 212 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.256 212 G C 0.971 175.887 174.900 0.027 0.000 0.977 212 G CA 0.492 45.594 45.100 0.003 0.000 0.652 212 G HN 0.208 nan 8.290 nan 0.000 0.531 213 K N -0.583 119.856 120.400 0.065 0.000 2.296 213 K HA 0.346 4.666 4.320 -0.000 0.000 0.200 213 K C 1.029 177.677 176.600 0.080 0.000 1.048 213 K CA 0.696 57.047 56.287 0.106 0.000 0.966 213 K CB 0.661 33.305 32.500 0.240 0.000 0.754 213 K HN 0.656 nan 8.250 nan 0.000 0.466 214 I N 0.531 121.138 120.570 0.061 0.000 2.775 214 I HA 0.067 4.237 4.170 -0.000 0.000 0.295 214 I C -0.917 175.189 176.117 -0.018 0.000 1.287 214 I CA -0.496 60.817 61.300 0.021 0.000 1.029 214 I CB 2.283 40.290 38.000 0.011 0.000 1.282 214 I HN 0.001 nan 8.210 nan 0.000 0.426 215 T N 1.513 116.055 114.554 -0.019 0.000 2.952 215 T HA 0.407 4.756 4.350 -0.000 0.000 0.286 215 T C 1.026 175.711 174.700 -0.025 0.000 1.024 215 T CA -0.417 61.658 62.100 -0.043 0.000 1.029 215 T CB 1.289 70.161 68.868 0.006 0.000 1.094 215 T HN 0.579 nan 8.240 nan 0.000 0.515 216 H N 0.978 120.076 119.070 0.047 0.000 2.387 216 H HA -0.063 4.492 4.556 -0.000 0.000 0.299 216 H C 2.620 177.976 175.328 0.048 0.000 1.090 216 H CA 2.157 58.234 56.048 0.049 0.000 1.332 216 H CB -0.416 29.372 29.762 0.044 0.000 1.386 216 H HN 0.801 nan 8.280 nan 0.000 0.516 217 S N 0.252 116.048 115.700 0.159 0.000 2.406 217 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 217 S C 1.999 176.650 174.600 0.085 0.000 1.020 217 S CA 0.846 59.109 58.200 0.105 0.000 0.965 217 S CB -0.040 63.207 63.200 0.078 0.000 0.798 217 S HN 0.405 nan 8.310 nan 0.000 0.488 218 Q N 0.431 120.276 119.800 0.074 0.000 2.084 218 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 218 Q C 2.180 178.231 176.000 0.084 0.000 0.978 218 Q CA 1.911 57.752 55.803 0.063 0.000 0.844 218 Q CB -0.361 28.402 28.738 0.042 0.000 0.898 218 Q HN 0.667 nan 8.270 nan 0.000 0.426 219 I N 0.921 121.556 120.570 0.108 0.000 2.252 219 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 219 I C 1.803 178.007 176.117 0.145 0.000 1.102 219 I CA 0.692 62.079 61.300 0.144 0.000 1.385 219 I CB -0.337 37.774 38.000 0.185 0.000 1.064 219 I HN 0.200 nan 8.210 nan 0.000 0.414 220 N N 0.703 119.478 118.700 0.125 0.000 2.069 220 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 220 N C 1.831 177.394 175.510 0.089 0.000 1.031 220 N CA 1.250 54.357 53.050 0.095 0.000 0.852 220 N CB -0.367 38.167 38.487 0.078 0.000 1.018 220 N HN 0.277 nan 8.380 nan 0.000 0.423 221 E N 0.893 121.145 120.200 0.086 0.000 2.110 221 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 221 E C 2.206 178.863 176.600 0.095 0.000 0.988 221 E CA 0.324 56.772 56.400 0.081 0.000 0.804 221 E CB -0.311 29.428 29.700 0.065 0.000 0.745 221 E HN 0.417 nan 8.360 nan 0.000 0.458 222 I N 0.436 121.073 120.570 0.111 0.000 2.226 222 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 222 I C 2.333 178.535 176.117 0.142 0.000 1.100 222 I CA 0.803 62.189 61.300 0.144 0.000 1.374 222 I CB -0.190 37.922 38.000 0.185 0.000 1.057 222 I HN 0.065 nan 8.210 nan 0.000 0.413 223 I N 0.638 121.271 120.570 0.105 0.000 2.163 223 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 223 I C 2.413 178.517 176.117 -0.021 0.000 1.085 223 I CA 1.669 62.956 61.300 -0.022 0.000 1.347 223 I CB -0.285 37.698 38.000 -0.029 0.000 1.044 223 I HN 0.169 nan 8.210 nan 0.000 0.408 224 K N 0.454 120.896 120.400 0.071 0.000 2.103 224 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 224 K C 2.117 178.855 176.600 0.229 0.000 1.052 224 K CA 1.008 57.404 56.287 0.181 0.000 0.945 224 K CB -0.088 32.546 32.500 0.223 0.000 0.722 224 K HN 0.195 nan 8.250 nan 0.000 0.443 225 K N 0.352 120.841 120.400 0.149 0.000 2.057 225 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 225 K C 2.155 178.816 176.600 0.102 0.000 1.049 225 K CA 1.666 58.032 56.287 0.132 0.000 0.931 225 K CB -0.158 32.403 32.500 0.103 0.000 0.714 225 K HN 0.162 nan 8.250 nan 0.000 0.440 226 T N 1.083 115.673 114.554 0.060 0.000 2.643 226 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 226 T C 2.003 176.657 174.700 -0.076 0.000 1.045 226 T CA 1.520 63.624 62.100 0.007 0.000 1.155 226 T CB -0.332 68.504 68.868 -0.053 0.000 0.863 226 T HN 0.323 nan 8.240 nan 0.000 0.420 227 A N 0.835 123.547 122.820 -0.181 0.000 1.940 227 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 227 A C 1.627 178.933 177.584 -0.462 0.000 1.176 227 A CA 1.482 53.283 52.037 -0.392 0.000 0.631 227 A CB -0.807 17.841 19.000 -0.587 0.000 0.814 227 A HN 0.530 nan 8.150 nan 0.000 0.446 228 F N -0.387 119.538 119.950 -0.042 0.000 2.641 228 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 228 F C 2.141 177.931 175.800 -0.017 0.000 1.098 228 F CA -0.176 57.803 58.000 -0.035 0.000 1.318 228 F CB -0.349 38.635 39.000 -0.026 0.000 1.035 228 F HN 0.218 nan 8.300 nan 0.000 0.551 229 G N 0.644 109.506 108.800 0.103 0.000 2.469 229 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.219 229 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.219 229 G C 2.041 176.987 174.900 0.076 0.000 1.150 229 G CA 1.035 46.185 45.100 0.085 0.000 0.763 229 G HN 0.484 nan 8.290 nan 0.000 0.561 230 G N 0.764 109.597 108.800 0.056 0.000 2.446 230 G HA2 0.035 3.995 3.960 -0.000 0.000 0.217 230 G HA3 0.035 3.995 3.960 -0.000 0.000 0.217 230 G C 1.791 176.731 174.900 0.067 0.000 1.168 230 G CA 1.393 46.528 45.100 0.057 0.000 0.771 230 G HN 0.616 nan 8.290 nan 0.000 0.551 231 G N 0.280 109.129 108.800 0.082 0.000 2.408 231 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 231 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 231 G C 1.517 176.460 174.900 0.072 0.000 1.150 231 G CA 1.134 46.285 45.100 0.086 0.000 0.776 231 G HN 0.549 nan 8.290 nan 0.000 0.542 232 E N 0.043 120.293 120.200 0.083 0.000 2.118 232 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 232 E C 2.371 179.002 176.600 0.052 0.000 0.992 232 E CA 0.829 57.265 56.400 0.060 0.000 0.804 232 E CB -0.186 29.554 29.700 0.067 0.000 0.741 232 E HN 0.533 nan 8.360 nan 0.000 0.458 233 I N 0.101 120.708 120.570 0.061 0.000 2.233 233 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 233 I C 2.366 178.522 176.117 0.064 0.000 1.093 233 I CA 0.489 61.826 61.300 0.062 0.000 1.380 233 I CB -0.094 37.948 38.000 0.069 0.000 1.067 233 I HN 0.043 nan 8.210 nan 0.000 0.413 234 V N 0.815 120.767 119.914 0.063 0.000 2.282 234 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 234 V C 2.504 178.624 176.094 0.043 0.000 1.057 234 V CA 1.850 64.183 62.300 0.055 0.000 1.032 234 V CB -0.664 31.189 31.823 0.050 0.000 0.645 234 V HN 0.424 nan 8.190 nan 0.000 0.447 235 E N -0.114 120.108 120.200 0.036 0.000 2.160 235 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 235 E C 2.144 178.760 176.600 0.026 0.000 0.991 235 E CA 1.248 57.663 56.400 0.024 0.000 0.810 235 E CB -0.266 29.443 29.700 0.015 0.000 0.742 235 E HN 0.549 nan 8.360 nan 0.000 0.466 236 L N -0.042 121.201 121.223 0.034 0.000 2.127 236 L HA -0.057 4.283 4.340 -0.000 0.000 0.203 236 L C 2.494 179.389 176.870 0.043 0.000 1.080 236 L CA 0.555 55.416 54.840 0.035 0.000 0.768 236 L CB -0.255 41.826 42.059 0.037 0.000 0.924 236 L HN 0.052 nan 8.230 nan 0.000 0.444 237 L N -0.960 120.295 121.223 0.054 0.000 2.179 237 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 237 L C 1.660 178.559 176.870 0.048 0.000 1.096 237 L CA 0.649 55.527 54.840 0.064 0.000 0.779 237 L CB -0.261 41.853 42.059 0.092 0.000 0.922 237 L HN 0.243 nan 8.230 nan 0.000 0.443 238 K N -1.307 119.117 120.400 0.039 0.000 7.382 238 K HA -0.269 4.051 4.320 -0.000 0.000 0.476 238 K C 0.783 177.398 176.600 0.026 0.000 0.371 238 K CA 2.062 58.366 56.287 0.028 0.000 1.942 238 K CB -1.698 30.815 32.500 0.023 0.000 0.717 238 K HN 0.491 nan 8.250 nan 0.000 0.835 239 T N -0.248 114.322 114.554 0.027 0.000 3.262 239 T HA 0.598 4.948 4.350 -0.000 0.000 0.374 239 T C 0.147 174.861 174.700 0.023 0.000 1.504 239 T CA 0.079 62.190 62.100 0.018 0.000 1.158 239 T CB 1.182 70.056 68.868 0.011 0.000 1.157 239 T HN 0.847 nan 8.240 nan 0.000 0.644 240 G N 1.783 110.600 108.800 0.028 0.000 2.375 240 G HA2 0.362 4.322 3.960 -0.000 0.000 0.663 240 G HA3 0.362 4.322 3.960 -0.000 0.000 0.663 240 G C -0.628 174.316 174.900 0.074 0.000 1.391 240 G CA -0.487 44.636 45.100 0.038 0.000 0.949 240 G HN 1.153 nan 8.290 nan 0.000 0.646 241 S N -0.111 115.644 115.700 0.092 0.000 2.766 241 S HA 0.928 5.398 4.470 -0.000 0.000 0.307 241 S C 0.766 175.493 174.600 0.213 0.000 1.121 241 S CA 0.014 58.288 58.200 0.123 0.000 0.980 241 S CB 1.518 64.773 63.200 0.092 0.000 1.159 241 S HN 2.433 nan 8.310 nan 0.000 0.546 242 A N 0.357 123.276 122.820 0.165 0.000 2.561 242 A HA 0.447 4.767 4.320 -0.000 0.000 0.234 242 A C 0.252 177.964 177.584 0.214 0.000 1.055 242 A CA 0.067 52.187 52.037 0.138 0.000 0.756 242 A CB -0.870 18.179 19.000 0.081 0.000 0.986 242 A HN 1.366 nan 8.150 nan 0.000 0.505 243 F N -1.373 118.537 119.950 -0.067 0.000 2.835 243 F HA 0.268 4.795 4.527 -0.000 0.000 0.341 243 F C 1.068 176.780 175.800 -0.147 0.000 0.940 243 F CA -0.306 57.606 58.000 -0.146 0.000 1.125 243 F CB -0.332 38.523 39.000 -0.242 0.000 0.974 243 F HN 0.427 nan 8.300 nan 0.000 0.601 244 Y N 2.050 122.097 120.300 -0.422 0.000 2.109 244 Y HA 0.130 4.680 4.550 -0.000 0.000 0.285 244 Y C 2.807 178.654 175.900 -0.089 0.000 1.131 244 Y CA 1.937 59.887 58.100 -0.250 0.000 1.121 244 Y CB -1.044 37.217 38.460 -0.331 0.000 0.987 244 Y HN 0.203 nan 8.280 nan 0.000 0.495 245 A N -0.122 122.747 122.820 0.083 0.000 1.929 245 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 245 A C -0.248 177.370 177.584 0.057 0.000 1.176 245 A CA 1.180 53.255 52.037 0.064 0.000 0.628 245 A CB -1.768 17.263 19.000 0.051 0.000 0.816 245 A HN 0.285 nan 8.150 nan 0.000 0.444 246 P HA -0.141 nan 4.420 nan 0.000 0.216 246 P C 1.708 179.037 177.300 0.049 0.000 1.150 246 P CA 1.934 65.064 63.100 0.050 0.000 0.837 246 P CB -0.053 31.686 31.700 0.066 0.000 0.786 247 A N 0.065 122.924 122.820 0.065 0.000 1.873 247 A HA -0.056 4.263 4.320 -0.000 0.000 0.215 247 A C 2.343 179.967 177.584 0.068 0.000 1.186 247 A CA 2.006 54.085 52.037 0.070 0.000 0.616 247 A CB -1.619 17.434 19.000 0.089 0.000 0.823 247 A HN 0.180 nan 8.150 nan 0.000 0.442 248 A N -0.531 122.333 122.820 0.073 0.000 1.972 248 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 248 A C 2.407 180.025 177.584 0.055 0.000 1.169 248 A CA 2.055 54.131 52.037 0.066 0.000 0.635 248 A CB -0.751 18.287 19.000 0.063 0.000 0.810 248 A HN 0.450 nan 8.150 nan 0.000 0.446 249 S N -0.164 115.566 115.700 0.049 0.000 2.368 249 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 249 S C 2.302 176.927 174.600 0.041 0.000 1.029 249 S CA 1.116 59.340 58.200 0.041 0.000 0.988 249 S CB -0.410 62.807 63.200 0.029 0.000 0.838 249 S HN 0.792 nan 8.310 nan 0.000 0.462 250 A N 1.090 123.931 122.820 0.036 0.000 1.930 250 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 250 A C 2.284 179.906 177.584 0.062 0.000 1.175 250 A CA 1.152 53.210 52.037 0.036 0.000 0.627 250 A CB -0.789 18.222 19.000 0.018 0.000 0.815 250 A HN 0.332 nan 8.150 nan 0.000 0.443 251 V N -0.044 119.909 119.914 0.066 0.000 2.407 251 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 251 V C 3.000 179.143 176.094 0.082 0.000 1.055 251 V CA 1.874 64.220 62.300 0.077 0.000 1.049 251 V CB -1.163 30.702 31.823 0.070 0.000 0.662 251 V HN 0.605 nan 8.190 nan 0.000 0.455 252 A N -0.603 122.261 122.820 0.074 0.000 1.969 252 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 252 A C 2.215 179.856 177.584 0.095 0.000 1.169 252 A CA 1.999 54.080 52.037 0.074 0.000 0.635 252 A CB -0.405 18.632 19.000 0.062 0.000 0.810 252 A HN 0.517 nan 8.150 nan 0.000 0.445 253 M N -0.550 119.118 119.600 0.112 0.000 2.099 253 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 253 M C 2.568 179.003 176.300 0.225 0.000 1.067 253 M CA 1.391 56.791 55.300 0.167 0.000 1.124 253 M CB -0.442 32.258 32.600 0.166 0.000 1.353 253 M HN 0.414 nan 8.290 nan 0.000 0.410 254 A N 0.037 122.980 122.820 0.205 0.000 1.908 254 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 254 A C 2.056 179.755 177.584 0.193 0.000 1.181 254 A CA 2.126 54.300 52.037 0.228 0.000 0.627 254 A CB -0.958 18.144 19.000 0.169 0.000 0.818 254 A HN 0.606 nan 8.150 nan 0.000 0.445 255 Q N -0.643 119.237 119.800 0.132 0.000 2.050 255 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 255 Q C 2.212 178.255 176.000 0.071 0.000 0.980 255 Q CA 1.736 57.595 55.803 0.093 0.000 0.840 255 Q CB -0.393 28.387 28.738 0.071 0.000 0.898 255 Q HN 0.601 nan 8.270 nan 0.000 0.424 256 A N 0.018 122.883 122.820 0.075 0.000 1.917 256 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 256 A C 1.916 179.500 177.584 -0.001 0.000 1.182 256 A CA 1.650 53.711 52.037 0.040 0.000 0.633 256 A CB -1.145 17.889 19.000 0.057 0.000 0.819 256 A HN 0.714 nan 8.150 nan 0.000 0.448 257 Y N 0.276 120.498 120.300 -0.130 0.000 2.133 257 Y HA -0.102 4.448 4.550 -0.000 0.000 0.287 257 Y C 1.946 177.758 175.900 -0.147 0.000 1.134 257 Y CA 1.939 59.872 58.100 -0.279 0.000 1.133 257 Y CB -0.290 37.853 38.460 -0.528 0.000 0.987 257 Y HN 0.194 nan 8.280 nan 0.000 0.502 258 L N 0.027 121.258 121.223 0.013 0.000 2.201 258 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 258 L C 1.602 178.420 176.870 -0.087 0.000 1.105 258 L CA 1.011 55.831 54.840 -0.034 0.000 0.775 258 L CB -0.316 41.807 42.059 0.106 0.000 0.913 258 L HN 0.066 nan 8.230 nan 0.000 0.440 259 K N -0.622 119.739 120.400 -0.066 0.000 2.358 259 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 259 K C 0.006 176.555 176.600 -0.085 0.000 1.025 259 K CA -0.001 56.252 56.287 -0.056 0.000 1.104 259 K CB -0.288 32.202 32.500 -0.017 0.000 0.855 259 K HN 0.019 nan 8.250 nan 0.000 0.531 260 D N 1.432 121.744 120.400 -0.146 0.000 2.704 260 D HA -0.161 4.479 4.640 -0.000 0.000 0.232 260 D C 0.509 176.761 176.300 -0.080 0.000 1.183 260 D CA 0.873 54.785 54.000 -0.147 0.000 0.647 260 D CB -0.912 39.800 40.800 -0.148 0.000 1.013 260 D HN 0.246 nan 8.370 nan 0.000 0.415 261 S N 0.072 115.739 115.700 -0.055 0.000 2.528 261 S HA -0.034 4.436 4.470 -0.000 0.000 0.219 261 S C 0.887 175.478 174.600 -0.015 0.000 0.985 261 S CA 0.297 58.482 58.200 -0.025 0.000 0.914 261 S CB 0.298 63.494 63.200 -0.008 0.000 0.776 261 S HN 0.292 nan 8.310 nan 0.000 0.526 262 K N 1.157 121.546 120.400 -0.018 0.000 3.071 262 K HA -0.118 4.202 4.320 -0.000 0.000 0.265 262 K C -0.032 176.575 176.600 0.013 0.000 1.060 262 K CA 0.776 57.061 56.287 -0.004 0.000 0.767 262 K CB -2.803 29.694 32.500 -0.005 0.000 1.241 262 K HN 0.541 nan 8.250 nan 0.000 0.486 263 S N 0.109 115.821 115.700 0.020 0.000 2.564 263 S HA 0.305 4.775 4.470 -0.000 0.000 0.278 263 S C 0.348 174.975 174.600 0.045 0.000 1.333 263 S CA -0.578 57.642 58.200 0.033 0.000 1.048 263 S CB 0.797 64.021 63.200 0.040 0.000 0.900 263 S HN 0.160 nan 8.310 nan 0.000 0.505 264 V N 7.146 127.087 119.914 0.046 0.000 2.348 264 V HA 0.437 4.557 4.120 -0.000 0.000 0.270 264 V C -0.236 175.896 176.094 0.063 0.000 1.037 264 V CA -0.251 62.082 62.300 0.055 0.000 0.872 264 V CB 0.133 31.986 31.823 0.050 0.000 1.002 264 V HN 0.705 nan 8.190 nan 0.000 0.464 265 L N 5.052 126.319 121.223 0.075 0.000 2.401 265 L HA 0.603 4.943 4.340 -0.000 0.000 0.266 265 L C -0.530 176.390 176.870 0.083 0.000 0.991 265 L CA -0.950 53.936 54.840 0.077 0.000 0.818 265 L CB 2.509 44.617 42.059 0.083 0.000 1.321 265 L HN 0.256 nan 8.230 nan 0.000 0.413 266 V N 1.412 121.371 119.914 0.076 0.000 2.408 266 V HA 0.310 4.430 4.120 -0.000 0.000 0.267 266 V C -0.232 175.901 176.094 0.066 0.000 1.047 266 V CA -0.162 62.182 62.300 0.073 0.000 0.937 266 V CB 0.606 32.470 31.823 0.068 0.000 0.999 266 V HN 0.788 nan 8.190 nan 0.000 0.472 267 C N 3.002 122.349 119.300 0.078 0.000 2.898 267 C HA 0.529 4.989 4.460 -0.000 0.000 0.304 267 C C 0.572 175.623 174.990 0.101 0.000 1.237 267 C CA -0.853 58.211 59.018 0.078 0.000 1.529 267 C CB 1.941 29.743 27.740 0.104 0.000 2.021 267 C HN 0.771 nan 8.230 nan 0.000 0.474 268 S N 1.416 117.180 115.700 0.107 0.000 2.465 268 S HA 0.465 4.935 4.470 -0.000 0.000 0.280 268 S C -0.155 174.654 174.600 0.347 0.000 1.232 268 S CA 0.436 58.753 58.200 0.195 0.000 1.066 268 S CB 0.002 63.305 63.200 0.172 0.000 0.929 268 S HN 0.878 nan 8.310 nan 0.000 0.494 269 T N 4.206 118.928 114.554 0.280 0.000 2.903 269 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 269 T C -1.615 172.959 174.700 -0.210 0.000 1.093 269 T CA -0.542 61.647 62.100 0.147 0.000 1.002 269 T CB 0.816 69.754 68.868 0.116 0.000 1.127 269 T HN 0.586 nan 8.240 nan 0.000 0.488 270 Y N 4.529 124.413 120.300 -0.694 0.000 2.539 270 Y HA 0.512 5.062 4.550 -0.000 0.000 0.352 270 Y C -0.469 175.238 175.900 -0.320 0.000 1.004 270 Y CA -0.537 57.035 58.100 -0.881 0.000 1.278 270 Y CB -0.035 37.840 38.460 -0.975 0.000 1.136 270 Y HN 0.451 nan 8.280 nan 0.000 0.528 271 L N 5.679 126.580 121.223 -0.536 0.000 2.325 271 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 271 L C 0.417 177.026 176.870 -0.436 0.000 1.054 271 L CA -0.506 54.150 54.840 -0.306 0.000 0.804 271 L CB 1.536 43.541 42.059 -0.089 0.000 1.200 271 L HN 0.680 nan 8.230 nan 0.000 0.436 272 T N -2.062 112.355 114.554 -0.228 0.000 3.584 272 T HA 0.500 4.850 4.350 -0.000 0.000 0.259 272 T C 0.639 175.298 174.700 -0.069 0.000 1.009 272 T CA 0.100 62.097 62.100 -0.171 0.000 1.103 272 T CB 0.712 69.519 68.868 -0.101 0.000 1.099 272 T HN 0.968 nan 8.240 nan 0.000 0.539 273 G N 1.189 109.962 108.800 -0.045 0.000 2.617 273 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.197 273 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.197 273 G C -0.099 174.806 174.900 0.008 0.000 1.017 273 G CA -0.712 44.381 45.100 -0.012 0.000 0.713 273 G HN 0.640 nan 8.290 nan 0.000 0.481 274 Q N -0.264 119.548 119.800 0.021 0.000 2.330 274 Q HA 0.538 4.878 4.340 -0.000 0.000 0.279 274 Q C 0.476 176.582 176.000 0.176 0.000 1.024 274 Q CA 0.261 56.080 55.803 0.026 0.000 0.900 274 Q CB -0.049 28.736 28.738 0.079 0.000 1.221 274 Q HN 0.611 nan 8.270 nan 0.000 0.396 275 Y N 0.305 120.588 120.300 -0.028 0.000 4.538 275 Y HA -0.424 4.126 4.550 -0.000 0.000 0.225 275 Y C -0.120 175.810 175.900 0.049 0.000 1.074 275 Y CA 0.782 58.857 58.100 -0.042 0.000 1.942 275 Y CB -2.512 35.905 38.460 -0.072 0.000 1.618 275 Y HN 0.977 nan 8.280 nan 0.000 0.642 276 N N -2.531 116.245 118.700 0.125 0.000 2.747 276 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 276 N C -1.133 174.451 175.510 0.122 0.000 1.107 276 N CA 0.439 53.548 53.050 0.098 0.000 0.707 276 N CB -1.022 37.515 38.487 0.084 0.000 1.054 276 N HN 0.187 nan 8.380 nan 0.000 0.555 277 V N 0.761 120.755 119.914 0.134 0.000 2.417 277 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 277 V C -0.015 176.082 176.094 0.004 0.000 1.024 277 V CA -0.610 61.744 62.300 0.089 0.000 0.861 277 V CB 1.861 33.764 31.823 0.134 0.000 0.985 277 V HN 0.229 nan 8.190 nan 0.000 0.436 278 N N 4.437 123.124 118.700 -0.021 0.000 2.399 278 N HA 0.442 5.182 4.740 -0.000 0.000 0.280 278 N C -0.390 175.070 175.510 -0.083 0.000 1.008 278 N CA -0.683 52.331 53.050 -0.059 0.000 0.894 278 N CB 0.913 39.390 38.487 -0.016 0.000 1.273 278 N HN 0.682 nan 8.380 nan 0.000 0.486 279 N N 1.005 119.563 118.700 -0.237 0.000 2.746 279 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 279 N C -1.555 173.984 175.510 0.048 0.000 1.055 279 N CA 0.608 53.527 53.050 -0.218 0.000 0.699 279 N CB -0.679 37.865 38.487 0.095 0.000 0.919 279 N HN 0.357 nan 8.380 nan 0.000 0.548 280 L N 0.019 121.157 121.223 -0.142 0.000 2.465 280 L HA 0.589 4.929 4.340 -0.000 0.000 0.257 280 L C -0.835 176.081 176.870 0.077 0.000 0.988 280 L CA -0.567 54.382 54.840 0.180 0.000 0.827 280 L CB 1.475 43.583 42.059 0.082 0.000 1.397 280 L HN 0.026 nan 8.230 nan 0.000 0.410 281 F N 2.958 123.082 119.950 0.290 0.000 2.420 281 F HA 0.653 5.180 4.527 -0.000 0.000 0.352 281 F C 0.192 176.046 175.800 0.090 0.000 1.108 281 F CA -0.117 58.004 58.000 0.201 0.000 1.162 281 F CB 1.533 40.674 39.000 0.235 0.000 1.118 281 F HN 0.190 nan 8.300 nan 0.000 0.510 282 V N 2.627 122.648 119.914 0.179 0.000 3.048 282 V HA 0.749 4.869 4.120 -0.000 0.000 0.303 282 V C -0.415 175.725 176.094 0.076 0.000 1.214 282 V CA -0.733 61.611 62.300 0.075 0.000 0.984 282 V CB 2.090 33.888 31.823 -0.042 0.000 1.054 282 V HN 0.789 nan 8.190 nan 0.000 0.430 283 G N 4.305 113.136 108.800 0.051 0.000 2.389 283 G HA2 0.541 4.501 3.960 -0.000 0.000 0.287 283 G HA3 0.541 4.501 3.960 -0.000 0.000 0.287 283 G C -0.408 174.514 174.900 0.038 0.000 1.126 283 G CA 0.540 45.673 45.100 0.055 0.000 1.073 283 G HN 1.604 nan 8.290 nan 0.000 0.429 284 V N 0.492 120.423 119.914 0.029 0.000 3.114 284 V HA 0.786 4.905 4.120 -0.000 0.000 0.308 284 V C -2.849 173.285 176.094 0.068 0.000 1.168 284 V CA -3.082 59.208 62.300 -0.017 0.000 1.015 284 V CB 2.323 34.071 31.823 -0.125 0.000 1.050 284 V HN 0.386 nan 8.190 nan 0.000 0.433 285 P HA 0.410 nan 4.420 nan 0.000 0.271 285 P C -0.505 176.866 177.300 0.119 0.000 1.220 285 P CA 0.113 63.277 63.100 0.107 0.000 0.768 285 P CB 0.975 32.740 31.700 0.109 0.000 0.848 286 V N 1.141 121.119 119.914 0.107 0.000 3.040 286 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 286 V C -0.616 175.533 176.094 0.092 0.000 1.115 286 V CA -1.127 61.237 62.300 0.108 0.000 0.998 286 V CB 2.214 34.113 31.823 0.127 0.000 1.042 286 V HN 0.128 nan 8.190 nan 0.000 0.433 287 V N 3.645 123.608 119.914 0.081 0.000 2.383 287 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 287 V C 0.007 176.141 176.094 0.066 0.000 1.036 287 V CA -0.213 62.125 62.300 0.063 0.000 0.889 287 V CB 1.089 32.938 31.823 0.044 0.000 0.985 287 V HN 0.725 nan 8.190 nan 0.000 0.459 288 I N 4.272 124.876 120.570 0.058 0.000 2.377 288 I HA 0.768 4.938 4.170 -0.000 0.000 0.293 288 I C 0.718 176.823 176.117 -0.019 0.000 0.987 288 I CA 0.032 61.355 61.300 0.038 0.000 1.185 288 I CB 1.762 39.807 38.000 0.075 0.000 1.341 288 I HN 0.768 nan 8.210 nan 0.000 0.455 289 G N 4.361 113.120 108.800 -0.067 0.000 2.911 289 G HA2 0.257 4.217 3.960 -0.000 0.000 0.299 289 G HA3 0.257 4.217 3.960 -0.000 0.000 0.299 289 G C 0.275 175.015 174.900 -0.267 0.000 1.283 289 G CA -0.552 44.469 45.100 -0.132 0.000 0.805 289 G HN 0.644 nan 8.290 nan 0.000 0.548 290 K N -0.616 119.581 120.400 -0.338 0.000 2.281 290 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 290 K C 0.674 177.081 176.600 -0.321 0.000 1.046 290 K CA 1.250 57.208 56.287 -0.549 0.000 0.938 290 K CB 0.016 32.309 32.500 -0.346 0.000 0.737 290 K HN 0.194 nan 8.250 nan 0.000 0.458 291 N N 1.155 119.788 118.700 -0.113 0.000 2.322 291 N HA 0.082 4.822 4.740 -0.000 0.000 0.216 291 N C 0.610 176.185 175.510 0.109 0.000 1.144 291 N CA 0.839 53.905 53.050 0.027 0.000 0.830 291 N CB 0.907 39.404 38.487 0.018 0.000 1.034 291 N HN 0.530 nan 8.380 nan 0.000 0.484 292 G N 1.188 110.049 108.800 0.101 0.000 2.498 292 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 292 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 292 G C -0.273 174.702 174.900 0.126 0.000 1.170 292 G CA -0.541 44.593 45.100 0.058 0.000 0.944 292 G HN 0.167 nan 8.290 nan 0.000 0.567 293 I N 2.611 123.350 120.570 0.282 0.000 2.483 293 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 293 I C 1.429 177.624 176.117 0.130 0.000 1.112 293 I CA 0.660 62.085 61.300 0.208 0.000 1.350 293 I CB 0.260 38.391 38.000 0.217 0.000 1.419 293 I HN 0.703 nan 8.210 nan 0.000 0.523 294 E N 2.723 122.977 120.200 0.090 0.000 2.415 294 E HA 0.038 4.388 4.350 -0.000 0.000 0.197 294 E C -0.222 176.411 176.600 0.054 0.000 1.007 294 E CA 0.292 56.728 56.400 0.060 0.000 0.890 294 E CB 0.619 30.339 29.700 0.032 0.000 0.891 294 E HN 0.590 nan 8.360 nan 0.000 0.496 295 D N -0.879 119.559 120.400 0.063 0.000 2.706 295 D HA 0.152 4.792 4.640 -0.000 0.000 0.225 295 D C -1.702 174.641 176.300 0.071 0.000 1.241 295 D CA -0.466 53.567 54.000 0.055 0.000 0.784 295 D CB 2.131 42.955 40.800 0.041 0.000 1.521 295 D HN -0.269 nan 8.370 nan 0.000 0.461 296 V N 2.353 122.307 119.914 0.068 0.000 2.384 296 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 296 V C -0.020 176.122 176.094 0.079 0.000 1.020 296 V CA -0.745 61.613 62.300 0.096 0.000 0.850 296 V CB 1.594 33.484 31.823 0.111 0.000 0.987 296 V HN 0.448 nan 8.190 nan 0.000 0.436 297 V N 6.047 126.025 119.914 0.107 0.000 2.407 297 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 297 V C 0.103 176.252 176.094 0.091 0.000 1.037 297 V CA -0.525 61.819 62.300 0.075 0.000 0.900 297 V CB 1.525 33.394 31.823 0.076 0.000 0.983 297 V HN 0.567 nan 8.190 nan 0.000 0.459 298 I N 5.783 126.323 120.570 -0.050 0.000 2.312 298 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 298 I C 0.137 176.209 176.117 -0.076 0.000 1.031 298 I CA -0.180 60.982 61.300 -0.230 0.000 1.293 298 I CB 1.175 38.952 38.000 -0.371 0.000 1.403 298 I HN 0.262 nan 8.210 nan 0.000 0.484 299 V N 6.883 126.830 119.914 0.055 0.000 2.546 299 V HA 0.186 4.306 4.120 -0.000 0.000 0.284 299 V C 0.841 176.935 176.094 0.000 0.000 1.050 299 V CA -0.772 61.567 62.300 0.066 0.000 0.981 299 V CB 0.850 32.749 31.823 0.127 0.000 0.990 299 V HN 0.631 nan 8.190 nan 0.000 0.474 300 N N 4.968 123.661 118.700 -0.012 0.000 2.482 300 N HA 0.303 5.043 4.740 -0.000 0.000 0.242 300 N C -0.686 174.820 175.510 -0.007 0.000 1.100 300 N CA -0.210 52.823 53.050 -0.028 0.000 0.946 300 N CB 0.843 39.315 38.487 -0.025 0.000 1.227 300 N HN 0.511 nan 8.380 nan 0.000 0.508 301 L N 1.429 122.644 121.223 -0.014 0.000 2.395 301 L HA 0.172 4.512 4.340 -0.000 0.000 0.269 301 L C 1.453 178.324 176.870 0.001 0.000 1.133 301 L CA -0.545 54.292 54.840 -0.005 0.000 0.812 301 L CB 0.773 42.812 42.059 -0.033 0.000 1.125 301 L HN 0.446 nan 8.230 nan 0.000 0.452 302 S N 0.140 115.848 115.700 0.014 0.000 2.612 302 S HA 0.006 4.476 4.470 -0.000 0.000 0.253 302 S C 0.643 175.253 174.600 0.017 0.000 1.346 302 S CA -0.493 57.716 58.200 0.015 0.000 0.976 302 S CB 0.682 63.895 63.200 0.021 0.000 0.949 302 S HN 0.633 nan 8.310 nan 0.000 0.584 303 D N 0.310 120.720 120.400 0.016 0.000 2.183 303 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 303 D C 1.220 177.536 176.300 0.026 0.000 0.969 303 D CA 0.966 54.978 54.000 0.020 0.000 0.842 303 D CB -0.347 40.462 40.800 0.015 0.000 0.957 303 D HN 0.544 nan 8.370 nan 0.000 0.484 304 D N 0.624 121.038 120.400 0.023 0.000 2.149 304 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 304 D C 1.906 178.227 176.300 0.036 0.000 0.972 304 D CA 0.693 54.708 54.000 0.024 0.000 0.835 304 D CB 0.019 40.828 40.800 0.015 0.000 0.966 304 D HN 0.334 nan 8.370 nan 0.000 0.476 305 E N 0.401 120.624 120.200 0.040 0.000 2.076 305 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 305 E C 1.974 178.629 176.600 0.091 0.000 0.979 305 E CA 0.555 56.989 56.400 0.056 0.000 0.807 305 E CB 0.144 29.870 29.700 0.043 0.000 0.761 305 E HN 0.147 nan 8.360 nan 0.000 0.454 306 K N 0.558 120.999 120.400 0.069 0.000 2.074 306 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 306 K C 2.393 179.075 176.600 0.137 0.000 1.048 306 K CA 1.438 57.783 56.287 0.098 0.000 0.926 306 K CB -0.215 32.318 32.500 0.056 0.000 0.713 306 K HN -0.032 nan 8.250 nan 0.000 0.444 307 S N 0.651 116.403 115.700 0.088 0.000 2.348 307 S HA -0.126 4.343 4.470 -0.000 0.000 0.221 307 S C 1.895 176.538 174.600 0.071 0.000 1.033 307 S CA 0.924 59.165 58.200 0.069 0.000 1.010 307 S CB -0.164 63.061 63.200 0.042 0.000 0.891 307 S HN 0.103 nan 8.310 nan 0.000 0.442 308 L N 0.764 122.028 121.223 0.069 0.000 2.079 308 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 308 L C 2.149 179.061 176.870 0.069 0.000 1.081 308 L CA 1.684 56.554 54.840 0.051 0.000 0.752 308 L CB -1.448 40.634 42.059 0.039 0.000 0.896 308 L HN 0.462 nan 8.230 nan 0.000 0.433 309 F N -0.326 119.611 119.950 -0.023 0.000 2.102 309 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 309 F C 2.630 178.417 175.800 -0.023 0.000 1.105 309 F CA 1.706 59.688 58.000 -0.030 0.000 1.239 309 F CB -0.233 38.757 39.000 -0.017 0.000 0.991 309 F HN -0.011 nan 8.300 nan 0.000 0.474 310 S N 0.288 116.066 115.700 0.131 0.000 2.368 310 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 310 S C 1.943 176.513 174.600 -0.050 0.000 1.030 310 S CA 1.399 59.621 58.200 0.037 0.000 0.999 310 S CB -0.298 62.953 63.200 0.085 0.000 0.844 310 S HN 0.361 nan 8.310 nan 0.000 0.459 311 K N 0.867 121.246 120.400 -0.036 0.000 2.063 311 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 311 K C 2.542 179.079 176.600 -0.104 0.000 1.048 311 K CA 1.473 57.727 56.287 -0.055 0.000 0.928 311 K CB -0.420 32.059 32.500 -0.035 0.000 0.713 311 K HN 0.290 nan 8.250 nan 0.000 0.442 312 S N 0.762 116.368 115.700 -0.157 0.000 2.356 312 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 312 S C 2.081 176.528 174.600 -0.254 0.000 1.032 312 S CA 1.139 59.211 58.200 -0.213 0.000 1.005 312 S CB -0.193 62.844 63.200 -0.272 0.000 0.867 312 S HN 0.088 nan 8.310 nan 0.000 0.449 313 V N 1.940 121.640 119.914 -0.357 0.000 2.392 313 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 313 V C 2.559 178.561 176.094 -0.154 0.000 1.059 313 V CA 2.090 64.214 62.300 -0.294 0.000 1.051 313 V CB -0.762 30.861 31.823 -0.334 0.000 0.658 313 V HN 0.541 nan 8.190 nan 0.000 0.455 314 E N -0.040 120.088 120.200 -0.120 0.000 2.058 314 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 314 E C 2.455 179.007 176.600 -0.079 0.000 0.997 314 E CA 1.662 58.014 56.400 -0.079 0.000 0.801 314 E CB -0.221 29.445 29.700 -0.057 0.000 0.746 314 E HN 0.525 nan 8.360 nan 0.000 0.450 315 S N 0.648 116.296 115.700 -0.087 0.000 2.383 315 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 315 S C 1.981 176.532 174.600 -0.081 0.000 1.030 315 S CA 0.903 59.055 58.200 -0.079 0.000 1.002 315 S CB -0.195 62.955 63.200 -0.082 0.000 0.829 315 S HN 0.219 nan 8.310 nan 0.000 0.467 316 I N 1.062 121.575 120.570 -0.093 0.000 2.252 316 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 316 I C 2.679 178.741 176.117 -0.091 0.000 1.102 316 I CA 1.118 62.369 61.300 -0.081 0.000 1.385 316 I CB -0.398 37.559 38.000 -0.072 0.000 1.064 316 I HN 0.275 nan 8.210 nan 0.000 0.414 317 Q N 0.863 120.610 119.800 -0.089 0.000 2.096 317 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 317 Q C 1.936 177.880 176.000 -0.093 0.000 0.982 317 Q CA 2.015 57.764 55.803 -0.090 0.000 0.850 317 Q CB -0.178 28.521 28.738 -0.065 0.000 0.901 317 Q HN 0.569 nan 8.270 nan 0.000 0.422 318 N N -0.258 118.395 118.700 -0.078 0.000 2.188 318 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 318 N C 1.636 177.098 175.510 -0.081 0.000 1.018 318 N CA 0.614 53.622 53.050 -0.070 0.000 0.858 318 N CB 0.035 38.488 38.487 -0.057 0.000 0.989 318 N HN 0.149 nan 8.380 nan 0.000 0.426 319 L N 0.448 121.618 121.223 -0.089 0.000 2.056 319 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 319 L C 2.010 178.800 176.870 -0.133 0.000 1.078 319 L CA 0.943 55.726 54.840 -0.095 0.000 0.749 319 L CB -0.217 41.793 42.059 -0.081 0.000 0.901 319 L HN 0.104 nan 8.230 nan 0.000 0.433 320 V N -0.765 119.041 119.914 -0.179 0.000 2.427 320 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 320 V C 2.351 178.313 176.094 -0.221 0.000 1.051 320 V CA 1.389 63.512 62.300 -0.295 0.000 1.048 320 V CB -0.342 31.170 31.823 -0.518 0.000 0.666 320 V HN 0.425 nan 8.190 nan 0.000 0.456 321 Q N -0.047 119.663 119.800 -0.150 0.000 2.084 321 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 321 Q C 2.001 177.949 176.000 -0.087 0.000 0.978 321 Q CA 1.849 57.594 55.803 -0.097 0.000 0.844 321 Q CB -0.320 28.376 28.738 -0.070 0.000 0.898 321 Q HN 0.583 nan 8.270 nan 0.000 0.426 322 D N -0.254 120.091 120.400 -0.092 0.000 2.178 322 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 322 D C 1.651 177.887 176.300 -0.107 0.000 0.980 322 D CA 0.606 54.555 54.000 -0.085 0.000 0.842 322 D CB -0.082 40.670 40.800 -0.080 0.000 0.948 322 D HN 0.249 nan 8.370 nan 0.000 0.472 323 L N 0.481 121.620 121.223 -0.139 0.000 2.131 323 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 323 L C 1.987 178.764 176.870 -0.155 0.000 1.092 323 L CA 1.279 56.002 54.840 -0.194 0.000 0.759 323 L CB -0.007 41.922 42.059 -0.217 0.000 0.903 323 L HN 0.004 nan 8.230 nan 0.000 0.435 324 K N -0.814 119.532 120.400 -0.090 0.000 2.228 324 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 324 K C 1.143 177.722 176.600 -0.034 0.000 1.051 324 K CA 0.103 56.369 56.287 -0.036 0.000 0.960 324 K CB 0.060 32.552 32.500 -0.012 0.000 0.743 324 K HN 0.212 nan 8.250 nan 0.000 0.458 325 S N 0.000 115.671 115.700 -0.049 0.000 2.498 325 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 325 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 325 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517