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 2df8_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTLIEIKQTP DGIIKADKVF NKVKDKISLP NRILYLGCGS SHFLSKLLAM DATA SEQUENCE VTNMHGGLGI ALPCSEFLYS KETYPIGEVE LAVGISRSGE TTEILLALEK DATA SEQUENCE INVKKLGITT RESSLTRMCD YSLVVPAIEE SVVMTHSFTS FYFAYLQLLR DATA SEQUENCE YSYGLPPLNA GEISKATEKS LEYERYIREI VESFDFQNII FLGSGLLYPV DATA SEQUENCE ALEASLKMKE MSIFWSEAYP TFEVRHGFKA IADEKTLVVL MVEEPFEWHE DATA SEQUENCE KLVKEFKNQG AKVLVISNSP QDLGQDYSIE LPRLSKDANP IPYLPIVQLL DATA SEQUENCE SYYKAVSRGL NPDNPRFLDK VVRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.540 176.600 -0.100 0.000 0.988 2 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 2 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 3 T N 2.976 117.481 114.554 -0.080 0.000 2.665 3 T HA -0.154 4.199 4.350 0.005 0.000 0.268 3 T C 1.801 176.315 174.700 -0.310 0.000 1.035 3 T CA 1.735 63.763 62.100 -0.120 0.000 1.151 3 T CB -0.170 68.703 68.868 0.007 0.000 0.862 3 T HN 0.036 nan 8.240 nan 0.000 0.438 4 L N 0.776 121.665 121.223 -0.557 0.000 2.056 4 L HA 0.098 4.441 4.340 0.005 0.000 0.207 4 L C 2.167 178.813 176.870 -0.374 0.000 1.078 4 L CA 1.398 55.800 54.840 -0.730 0.000 0.749 4 L CB -0.637 40.831 42.059 -0.986 0.000 0.901 4 L HN 0.282 nan 8.230 nan 0.000 0.433 5 I N -0.565 119.845 120.570 -0.267 0.000 2.208 5 I HA -0.317 3.856 4.170 0.005 0.000 0.245 5 I C 2.347 178.321 176.117 -0.238 0.000 1.097 5 I CA 1.515 62.697 61.300 -0.197 0.000 1.363 5 I CB -0.260 37.655 38.000 -0.141 0.000 1.051 5 I HN 0.353 nan 8.210 nan 0.000 0.413 6 E N 0.746 120.792 120.200 -0.258 0.000 2.106 6 E HA -0.175 4.178 4.350 0.005 0.000 0.192 6 E C 2.250 178.611 176.600 -0.399 0.000 0.984 6 E CA 1.089 57.262 56.400 -0.377 0.000 0.806 6 E CB -0.014 29.559 29.700 -0.211 0.000 0.750 6 E HN 0.466 nan 8.360 nan 0.000 0.458 7 I N 1.092 121.514 120.570 -0.247 0.000 2.226 7 I HA -0.280 3.893 4.170 0.005 0.000 0.245 7 I C 1.924 177.952 176.117 -0.149 0.000 1.100 7 I CA 1.218 62.420 61.300 -0.163 0.000 1.374 7 I CB -0.140 37.760 38.000 -0.166 0.000 1.057 7 I HN -0.009 nan 8.210 nan 0.000 0.413 8 K N 0.477 120.772 120.400 -0.175 0.000 2.504 8 K HA -0.096 4.228 4.320 0.005 0.000 0.195 8 K C 1.490 178.015 176.600 -0.126 0.000 1.036 8 K CA 0.585 56.798 56.287 -0.124 0.000 0.984 8 K CB -0.013 32.420 32.500 -0.113 0.000 0.788 8 K HN 0.462 nan 8.250 nan 0.000 0.488 9 Q N -0.263 119.406 119.800 -0.219 0.000 2.320 9 Q HA 0.031 4.374 4.340 0.005 0.000 0.201 9 Q C 1.138 177.122 176.000 -0.026 0.000 0.910 9 Q CA 0.316 56.004 55.803 -0.191 0.000 0.946 9 Q CB 0.398 28.896 28.738 -0.399 0.000 1.062 9 Q HN 0.191 nan 8.270 nan 0.000 0.503 10 T N 1.759 116.313 114.554 0.000 0.000 2.665 10 T HA -0.133 4.220 4.350 0.005 0.000 0.268 10 T C -0.989 173.750 174.700 0.064 0.000 1.035 10 T CA 1.290 63.450 62.100 0.100 0.000 1.151 10 T CB -1.002 67.903 68.868 0.061 0.000 0.862 10 T HN 0.246 nan 8.240 nan 0.000 0.438 11 P HA -0.077 nan 4.420 nan 0.000 0.215 11 P C 1.095 178.403 177.300 0.013 0.000 1.157 11 P CA 1.200 64.299 63.100 -0.001 0.000 0.868 11 P CB -0.069 31.625 31.700 -0.009 0.000 0.788 12 D N -1.034 119.387 120.400 0.035 0.000 2.178 12 D HA -0.089 4.554 4.640 0.005 0.000 0.202 12 D C 2.161 178.514 176.300 0.089 0.000 0.974 12 D CA 1.458 55.489 54.000 0.052 0.000 0.841 12 D CB -0.944 39.886 40.800 0.049 0.000 0.953 12 D HN 0.010 nan 8.370 nan 0.000 0.478 13 G N 0.621 109.504 108.800 0.139 0.000 2.422 13 G HA2 -0.201 3.762 3.960 0.005 0.000 0.218 13 G HA3 -0.201 3.762 3.960 0.005 0.000 0.218 13 G C 1.552 176.517 174.900 0.109 0.000 1.146 13 G CA 0.531 45.719 45.100 0.146 0.000 0.769 13 G HN 0.266 nan 8.290 nan 0.000 0.547 14 I N 1.335 121.935 120.570 0.050 0.000 2.226 14 I HA -0.090 4.083 4.170 0.005 0.000 0.245 14 I C 2.705 178.859 176.117 0.062 0.000 1.100 14 I CA 0.710 61.987 61.300 -0.037 0.000 1.374 14 I CB -0.775 37.066 38.000 -0.265 0.000 1.057 14 I HN 0.098 nan 8.210 nan 0.000 0.413 15 I N 1.017 121.619 120.570 0.054 0.000 2.252 15 I HA -0.241 3.933 4.170 0.005 0.000 0.245 15 I C 2.406 178.601 176.117 0.131 0.000 1.102 15 I CA 1.318 62.672 61.300 0.090 0.000 1.385 15 I CB -1.158 36.876 38.000 0.056 0.000 1.064 15 I HN 0.265 nan 8.210 nan 0.000 0.414 16 K N 0.884 121.356 120.400 0.122 0.000 2.097 16 K HA -0.110 4.213 4.320 0.005 0.000 0.206 16 K C 2.229 178.924 176.600 0.157 0.000 1.049 16 K CA 1.509 57.869 56.287 0.122 0.000 0.933 16 K CB -0.177 32.389 32.500 0.110 0.000 0.717 16 K HN 0.289 nan 8.250 nan 0.000 0.442 17 A N 1.625 124.574 122.820 0.215 0.000 1.902 17 A HA -0.235 4.089 4.320 0.005 0.000 0.217 17 A C 1.854 179.593 177.584 0.259 0.000 1.181 17 A CA 2.032 54.227 52.037 0.263 0.000 0.623 17 A CB -0.570 18.668 19.000 0.396 0.000 0.818 17 A HN 0.285 nan 8.150 nan 0.000 0.443 18 D N -0.595 120.015 120.400 0.350 0.000 2.144 18 D HA -0.179 4.465 4.640 0.005 0.000 0.199 18 D C 1.957 178.395 176.300 0.231 0.000 0.984 18 D CA 1.623 55.825 54.000 0.337 0.000 0.834 18 D CB -0.104 40.938 40.800 0.402 0.000 0.955 18 D HN 0.528 nan 8.370 nan 0.000 0.465 19 K N -0.205 120.287 120.400 0.154 0.000 2.057 19 K HA -0.109 4.214 4.320 0.005 0.000 0.207 19 K C 1.918 178.541 176.600 0.038 0.000 1.049 19 K CA 1.135 57.467 56.287 0.075 0.000 0.931 19 K CB -0.063 32.476 32.500 0.065 0.000 0.714 19 K HN 0.022 nan 8.250 nan 0.000 0.440 20 V N 1.434 121.392 119.914 0.074 0.000 2.343 20 V HA -0.222 3.901 4.120 0.005 0.000 0.247 20 V C 2.107 178.215 176.094 0.022 0.000 1.051 20 V CA 1.875 64.202 62.300 0.046 0.000 1.036 20 V CB -0.724 31.143 31.823 0.073 0.000 0.654 20 V HN 0.396 nan 8.190 nan 0.000 0.451 21 F N 2.194 122.090 119.950 -0.090 0.000 2.069 21 F HA -0.217 4.313 4.527 0.006 0.000 0.298 21 F C 2.269 177.953 175.800 -0.193 0.000 1.113 21 F CA 2.074 59.973 58.000 -0.169 0.000 1.214 21 F CB -0.735 38.122 39.000 -0.237 0.000 0.978 21 F HN 0.171 nan 8.300 nan 0.000 0.474 22 N N 0.789 119.107 118.700 -0.638 0.000 2.289 22 N HA -0.151 4.593 4.740 0.005 0.000 0.184 22 N C 1.732 176.974 175.510 -0.447 0.000 1.016 22 N CA 1.220 53.827 53.050 -0.737 0.000 0.872 22 N CB -0.257 38.005 38.487 -0.376 0.000 0.973 22 N HN 0.493 nan 8.380 nan 0.000 0.433 23 K N 0.423 120.664 120.400 -0.265 0.000 2.103 23 K HA -0.021 4.302 4.320 0.005 0.000 0.204 23 K C 1.893 178.398 176.600 -0.159 0.000 1.052 23 K CA 0.909 57.098 56.287 -0.164 0.000 0.945 23 K CB 0.223 32.673 32.500 -0.084 0.000 0.722 23 K HN 0.126 nan 8.250 nan 0.000 0.443 24 V N -0.839 118.969 119.914 -0.178 0.000 3.644 24 V HA 0.020 4.143 4.120 0.005 0.000 0.267 24 V C 1.823 177.811 176.094 -0.177 0.000 1.277 24 V CA 0.260 62.488 62.300 -0.120 0.000 1.096 24 V CB -0.072 31.725 31.823 -0.045 0.000 0.828 24 V HN 0.178 nan 8.190 nan 0.000 0.446 25 K N 0.898 121.081 120.400 -0.362 0.000 2.127 25 K HA -0.221 4.102 4.320 0.005 0.000 0.208 25 K C 1.067 177.592 176.600 -0.124 0.000 1.047 25 K CA 2.366 58.415 56.287 -0.397 0.000 0.927 25 K CB -0.520 31.306 32.500 -1.124 0.000 0.716 25 K HN 0.469 nan 8.250 nan 0.000 0.450 26 D N 0.356 120.684 120.400 -0.119 0.000 2.388 26 D HA 0.088 4.731 4.640 0.005 0.000 0.221 26 D C 0.654 176.941 176.300 -0.023 0.000 1.133 26 D CA 0.267 54.267 54.000 -0.000 0.000 0.831 26 D CB 0.689 41.487 40.800 -0.003 0.000 0.962 26 D HN 0.362 nan 8.370 nan 0.000 0.502 27 K N -0.053 120.315 120.400 -0.053 0.000 2.367 27 K HA 0.285 4.608 4.320 0.005 0.000 0.195 27 K C 0.611 177.079 176.600 -0.221 0.000 1.060 27 K CA 0.149 56.411 56.287 -0.042 0.000 1.022 27 K CB 1.956 34.485 32.500 0.049 0.000 0.894 27 K HN 0.041 nan 8.250 nan 0.000 0.540 28 I N 0.146 120.571 120.570 -0.243 0.000 2.644 28 I HA 0.170 4.343 4.170 0.005 0.000 0.291 28 I C -1.746 174.269 176.117 -0.171 0.000 1.180 28 I CA -0.597 60.476 61.300 -0.377 0.000 1.040 28 I CB 2.349 40.025 38.000 -0.541 0.000 1.255 28 I HN -0.191 nan 8.210 nan 0.000 0.422 29 S N 7.707 123.320 115.700 -0.146 0.000 2.474 29 S HA 0.584 5.057 4.470 0.005 0.000 0.321 29 S C -0.644 173.927 174.600 -0.048 0.000 1.080 29 S CA -0.697 57.467 58.200 -0.061 0.000 1.106 29 S CB 0.670 63.844 63.200 -0.043 0.000 0.984 29 S HN 0.524 nan 8.310 nan 0.000 0.464 30 L N 7.477 128.682 121.223 -0.029 0.000 2.410 30 L HA 0.365 4.708 4.340 0.005 0.000 0.273 30 L C -1.485 175.465 176.870 0.134 0.000 1.144 30 L CA -1.399 53.445 54.840 0.007 0.000 0.863 30 L CB 0.279 42.283 42.059 -0.092 0.000 1.140 30 L HN 0.532 nan 8.230 nan 0.000 0.463 31 P HA 0.089 nan 4.420 nan 0.000 0.302 31 P C -0.063 177.356 177.300 0.198 0.000 1.307 31 P CA -0.551 62.619 63.100 0.118 0.000 0.754 31 P CB 1.037 32.765 31.700 0.046 0.000 1.298 32 N N -0.407 118.345 118.700 0.088 0.000 2.173 32 N HA -0.048 4.696 4.740 0.005 0.000 0.184 32 N C 0.236 175.817 175.510 0.119 0.000 1.025 32 N CA 0.546 53.640 53.050 0.074 0.000 0.852 32 N CB 0.213 38.687 38.487 -0.023 0.000 0.998 32 N HN 0.309 nan 8.380 nan 0.000 0.427 33 R N 1.161 121.704 120.500 0.073 0.000 2.204 33 R HA 0.430 4.773 4.340 0.005 0.000 0.341 33 R C -0.708 175.610 176.300 0.030 0.000 1.035 33 R CA -0.060 56.078 56.100 0.062 0.000 0.887 33 R CB 1.076 31.400 30.300 0.040 0.000 1.114 33 R HN 0.217 nan 8.270 nan 0.000 0.473 34 I N 3.917 124.501 120.570 0.024 0.000 2.498 34 I HA 0.272 4.445 4.170 0.005 0.000 0.290 34 I C -0.876 175.096 176.117 -0.241 0.000 1.032 34 I CA -1.291 59.919 61.300 -0.149 0.000 1.073 34 I CB 2.029 39.895 38.000 -0.222 0.000 1.251 34 I HN 0.297 nan 8.210 nan 0.000 0.426 35 L N 7.208 128.230 121.223 -0.334 0.000 2.295 35 L HA 0.508 4.851 4.340 0.005 0.000 0.285 35 L C -1.570 175.024 176.870 -0.459 0.000 1.035 35 L CA -0.075 54.609 54.840 -0.261 0.000 0.806 35 L CB 0.724 42.667 42.059 -0.193 0.000 1.214 35 L HN 0.304 nan 8.230 nan 0.000 0.426 36 Y N 5.581 125.817 120.300 -0.106 0.000 2.335 36 Y HA 0.655 5.208 4.550 0.005 0.000 0.338 36 Y C -0.503 175.312 175.900 -0.142 0.000 0.977 36 Y CA -0.558 57.460 58.100 -0.136 0.000 1.114 36 Y CB 1.559 39.947 38.460 -0.120 0.000 1.182 36 Y HN 0.434 nan 8.280 nan 0.000 0.463 37 L N 3.009 124.202 121.223 -0.050 0.000 2.365 37 L HA 0.971 5.314 4.340 0.005 0.000 0.273 37 L C 0.134 176.977 176.870 -0.044 0.000 1.000 37 L CA -0.687 54.094 54.840 -0.099 0.000 0.819 37 L CB 2.327 44.238 42.059 -0.245 0.000 1.284 37 L HN 0.832 nan 8.230 nan 0.000 0.418 38 G N 1.012 109.802 108.800 -0.017 0.000 2.506 38 G HA2 0.541 4.505 3.960 0.005 0.000 0.292 38 G HA3 0.541 4.505 3.960 0.005 0.000 0.292 38 G C -2.024 172.877 174.900 0.002 0.000 1.425 38 G CA -0.430 44.673 45.100 0.005 0.000 0.788 38 G HN 0.591 nan 8.290 nan 0.000 0.490 39 C N -0.235 119.068 119.300 0.005 0.000 2.634 39 C HA 0.978 5.441 4.460 0.005 0.000 0.313 39 C C 1.399 176.363 174.990 -0.045 0.000 1.198 39 C CA 0.705 59.711 59.018 -0.020 0.000 1.605 39 C CB 0.693 28.439 27.740 0.009 0.000 2.196 39 C HN 2.287 nan 8.230 nan 0.000 0.486 40 G N 2.462 111.189 108.800 -0.122 0.000 2.622 40 G HA2 -0.313 3.650 3.960 0.005 0.000 0.307 40 G HA3 -0.313 3.650 3.960 0.005 0.000 0.307 40 G C 1.261 175.952 174.900 -0.347 0.000 1.226 40 G CA 0.702 45.675 45.100 -0.213 0.000 0.997 40 G HN 0.844 nan 8.290 nan 0.000 0.551 41 S N 0.153 115.788 115.700 -0.109 0.000 2.399 41 S HA -0.046 4.427 4.470 0.005 0.000 0.231 41 S C 2.578 177.264 174.600 0.144 0.000 1.022 41 S CA 1.896 60.148 58.200 0.087 0.000 0.983 41 S CB -0.289 63.024 63.200 0.189 0.000 0.803 41 S HN 0.673 nan 8.310 nan 0.000 0.480 42 S N -0.150 115.585 115.700 0.058 0.000 2.453 42 S HA -0.063 4.410 4.470 0.005 0.000 0.231 42 S C 1.612 176.227 174.600 0.024 0.000 1.005 42 S CA 0.449 58.680 58.200 0.052 0.000 0.949 42 S CB -0.297 62.942 63.200 0.065 0.000 0.774 42 S HN 0.699 nan 8.310 nan 0.000 0.510 43 H N -0.183 118.803 119.070 -0.140 0.000 2.372 43 H HA -0.010 4.549 4.556 0.005 0.000 0.301 43 H C 1.453 176.763 175.328 -0.030 0.000 1.065 43 H CA 1.145 57.102 56.048 -0.151 0.000 1.364 43 H CB -0.094 29.502 29.762 -0.276 0.000 1.406 43 H HN 0.347 nan 8.280 nan 0.000 0.521 44 F N 0.805 120.643 119.950 -0.187 0.000 2.216 44 F HA -0.129 4.400 4.527 0.004 0.000 0.300 44 F C 2.483 178.219 175.800 -0.107 0.000 1.085 44 F CA 0.450 58.313 58.000 -0.228 0.000 1.326 44 F CB -0.865 38.086 39.000 -0.082 0.000 1.027 44 F HN 0.210 nan 8.300 nan 0.000 0.497 45 L N -0.455 120.816 121.223 0.081 0.000 2.093 45 L HA -0.124 4.219 4.340 0.005 0.000 0.208 45 L C 2.324 179.053 176.870 -0.234 0.000 1.085 45 L CA 1.603 56.257 54.840 -0.310 0.000 0.755 45 L CB -1.134 40.552 42.059 -0.621 0.000 0.904 45 L HN -0.045 nan 8.230 nan 0.000 0.435 46 S N -0.297 115.313 115.700 -0.150 0.000 2.370 46 S HA -0.198 4.275 4.470 0.005 0.000 0.226 46 S C 1.887 176.360 174.600 -0.211 0.000 1.033 46 S CA 1.531 59.641 58.200 -0.150 0.000 1.011 46 S CB -0.245 62.979 63.200 0.039 0.000 0.852 46 S HN 0.489 nan 8.310 nan 0.000 0.457 47 K N 0.547 120.855 120.400 -0.154 0.000 2.057 47 K HA -0.038 4.286 4.320 0.005 0.000 0.207 47 K C 2.091 178.604 176.600 -0.143 0.000 1.049 47 K CA 0.930 57.144 56.287 -0.122 0.000 0.931 47 K CB -0.340 32.081 32.500 -0.132 0.000 0.714 47 K HN 0.185 nan 8.250 nan 0.000 0.440 48 L N 1.542 122.669 121.223 -0.159 0.000 2.046 48 L HA -0.133 4.210 4.340 0.005 0.000 0.208 48 L C 1.859 178.650 176.870 -0.132 0.000 1.077 48 L CA 1.532 56.281 54.840 -0.152 0.000 0.747 48 L CB -0.329 41.602 42.059 -0.213 0.000 0.896 48 L HN 0.126 nan 8.230 nan 0.000 0.432 49 L N -0.794 120.261 121.223 -0.279 0.000 2.093 49 L HA -0.153 4.191 4.340 0.005 0.000 0.208 49 L C 2.658 179.164 176.870 -0.606 0.000 1.085 49 L CA 1.064 55.632 54.840 -0.453 0.000 0.755 49 L CB -0.982 40.510 42.059 -0.944 0.000 0.904 49 L HN 0.377 nan 8.230 nan 0.000 0.435 50 A N -0.096 122.332 122.820 -0.653 0.000 1.902 50 A HA -0.219 4.104 4.320 0.005 0.000 0.217 50 A C 2.328 179.886 177.584 -0.044 0.000 1.181 50 A CA 1.624 53.505 52.037 -0.261 0.000 0.623 50 A CB -0.425 18.546 19.000 -0.048 0.000 0.818 50 A HN 0.308 nan 8.150 nan 0.000 0.443 51 M N -1.241 118.329 119.600 -0.050 0.000 2.086 51 M HA -0.119 4.364 4.480 0.005 0.000 0.261 51 M C 2.176 178.483 176.300 0.012 0.000 1.067 51 M CA 1.556 56.860 55.300 0.006 0.000 1.116 51 M CB -0.390 32.211 32.600 0.002 0.000 1.348 51 M HN 0.302 nan 8.290 nan 0.000 0.407 52 V N -0.033 119.891 119.914 0.016 0.000 2.626 52 V HA -0.199 3.924 4.120 0.005 0.000 0.252 52 V C 2.046 178.161 176.094 0.036 0.000 1.067 52 V CA 2.043 64.347 62.300 0.008 0.000 1.081 52 V CB -0.402 31.491 31.823 0.117 0.000 0.686 52 V HN 0.517 nan 8.190 nan 0.000 0.468 53 T N 0.751 115.370 114.554 0.109 0.000 2.777 53 T HA -0.135 4.218 4.350 0.005 0.000 0.266 53 T C 1.752 176.595 174.700 0.238 0.000 1.040 53 T CA 1.695 63.930 62.100 0.225 0.000 1.141 53 T CB -0.348 68.709 68.868 0.315 0.000 0.868 53 T HN 0.510 nan 8.240 nan 0.000 0.444 54 N N 1.170 119.962 118.700 0.154 0.000 2.142 54 N HA -0.012 4.732 4.740 0.005 0.000 0.186 54 N C 1.845 177.411 175.510 0.092 0.000 1.023 54 N CA 0.857 53.983 53.050 0.127 0.000 0.852 54 N CB -0.432 38.112 38.487 0.095 0.000 0.998 54 N HN 0.382 nan 8.380 nan 0.000 0.424 55 M N 0.478 120.091 119.600 0.022 0.000 2.149 55 M HA -0.160 4.323 4.480 0.005 0.000 0.261 55 M C 0.780 177.061 176.300 -0.032 0.000 1.064 55 M CA 1.646 56.909 55.300 -0.062 0.000 1.102 55 M CB -0.050 32.433 32.600 -0.195 0.000 1.369 55 M HN 0.118 nan 8.290 nan 0.000 0.408 56 H N -0.484 118.676 119.070 0.150 0.000 2.536 56 H HA 0.276 4.836 4.556 0.006 0.000 0.276 56 H C 1.354 176.816 175.328 0.223 0.000 1.019 56 H CA 0.756 56.925 56.048 0.201 0.000 1.159 56 H CB -0.161 29.748 29.762 0.245 0.000 1.373 56 H HN 0.689 nan 8.280 nan 0.000 0.584 57 G N -0.245 108.698 108.800 0.239 0.000 2.176 57 G HA2 -0.222 3.741 3.960 0.005 0.000 0.232 57 G HA3 -0.222 3.741 3.960 0.005 0.000 0.232 57 G C 0.855 175.800 174.900 0.076 0.000 0.986 57 G CA 0.115 45.283 45.100 0.114 0.000 0.643 57 G HN 0.741 nan 8.290 nan 0.000 0.522 58 G N -1.051 107.884 108.800 0.226 0.000 2.531 58 G HA2 0.645 4.608 3.960 0.005 0.000 0.281 58 G HA3 0.645 4.608 3.960 0.005 0.000 0.281 58 G C -0.542 174.465 174.900 0.177 0.000 1.382 58 G CA -0.376 44.850 45.100 0.210 0.000 1.045 58 G HN 0.845 nan 8.290 nan 0.000 0.533 59 L N 1.323 122.653 121.223 0.179 0.000 2.427 59 L HA 0.607 4.950 4.340 0.005 0.000 0.264 59 L C 0.016 176.999 176.870 0.188 0.000 0.989 59 L CA -0.268 54.662 54.840 0.150 0.000 0.865 59 L CB 0.527 42.648 42.059 0.103 0.000 1.209 59 L HN 0.646 nan 8.230 nan 0.000 0.430 60 G N 5.115 114.049 108.800 0.223 0.000 2.416 60 G HA2 0.638 4.602 3.960 0.005 0.000 0.329 60 G HA3 0.638 4.602 3.960 0.005 0.000 0.329 60 G C -1.430 173.617 174.900 0.246 0.000 1.173 60 G CA -0.451 44.836 45.100 0.312 0.000 0.929 60 G HN 0.573 nan 8.290 nan 0.000 0.475 61 I N 1.108 121.838 120.570 0.266 0.000 2.582 61 I HA 0.757 4.930 4.170 0.005 0.000 0.292 61 I C -0.441 175.813 176.117 0.228 0.000 1.066 61 I CA -1.074 60.346 61.300 0.200 0.000 1.053 61 I CB 2.091 40.181 38.000 0.149 0.000 1.241 61 I HN 0.635 nan 8.210 nan 0.000 0.421 62 A N 8.119 131.045 122.820 0.177 0.000 2.355 62 A HA 0.899 5.222 4.320 0.005 0.000 0.317 62 A C -1.567 176.087 177.584 0.117 0.000 1.094 62 A CA -0.530 51.608 52.037 0.168 0.000 0.764 62 A CB 1.356 20.439 19.000 0.139 0.000 1.230 62 A HN 0.676 nan 8.150 nan 0.000 0.448 63 L N 1.785 123.031 121.223 0.037 0.000 2.466 63 L HA 0.472 4.815 4.340 0.005 0.000 0.258 63 L C -2.759 173.964 176.870 -0.246 0.000 0.973 63 L CA -2.197 52.544 54.840 -0.163 0.000 0.826 63 L CB 2.837 44.701 42.059 -0.325 0.000 1.372 63 L HN 0.398 nan 8.230 nan 0.000 0.409 64 P HA 0.142 nan 4.420 nan 0.000 0.271 64 P C 0.288 177.460 177.300 -0.213 0.000 1.218 64 P CA -0.421 62.371 63.100 -0.512 0.000 0.780 64 P CB 0.850 32.217 31.700 -0.555 0.000 0.901 65 C N 1.152 120.374 119.300 -0.131 0.000 2.398 65 C HA -0.176 4.287 4.460 0.005 0.000 0.276 65 C C 2.765 177.730 174.990 -0.042 0.000 1.222 65 C CA 2.143 61.126 59.018 -0.059 0.000 1.746 65 C CB -1.823 25.893 27.740 -0.041 0.000 2.039 65 C HN 0.702 nan 8.230 nan 0.000 0.470 66 S N 0.593 116.263 115.700 -0.051 0.000 2.419 66 S HA -0.147 4.326 4.470 0.005 0.000 0.233 66 S C 1.543 176.138 174.600 -0.009 0.000 1.016 66 S CA 1.298 59.474 58.200 -0.039 0.000 0.974 66 S CB -0.415 62.840 63.200 0.091 0.000 0.786 66 S HN 0.621 nan 8.310 nan 0.000 0.492 67 E N 0.618 120.813 120.200 -0.007 0.000 2.152 67 E HA 0.054 4.407 4.350 0.005 0.000 0.192 67 E C 1.549 178.170 176.600 0.035 0.000 0.983 67 E CA 0.526 56.956 56.400 0.050 0.000 0.818 67 E CB -0.399 29.275 29.700 -0.043 0.000 0.758 67 E HN 0.702 nan 8.360 nan 0.000 0.467 68 F N 1.242 121.089 119.950 -0.172 0.000 2.206 68 F HA -0.060 4.470 4.527 0.005 0.000 0.298 68 F C 2.016 177.713 175.800 -0.171 0.000 1.090 68 F CA 0.855 58.767 58.000 -0.146 0.000 1.323 68 F CB -0.125 38.778 39.000 -0.162 0.000 1.028 68 F HN -0.099 nan 8.300 nan 0.000 0.492 69 L N -1.132 119.909 121.223 -0.303 0.000 2.056 69 L HA -0.216 4.127 4.340 0.005 0.000 0.207 69 L C 1.680 178.132 176.870 -0.696 0.000 1.078 69 L CA 1.385 55.836 54.840 -0.648 0.000 0.749 69 L CB -0.665 40.786 42.059 -1.013 0.000 0.901 69 L HN 0.172 nan 8.230 nan 0.000 0.433 70 Y N -3.083 117.160 120.300 -0.096 0.000 2.430 70 Y HA 0.196 4.749 4.550 0.005 0.000 0.248 70 Y C 1.618 177.493 175.900 -0.041 0.000 1.108 70 Y CA -0.227 57.826 58.100 -0.077 0.000 1.264 70 Y CB 0.562 38.982 38.460 -0.068 0.000 1.172 70 Y HN -0.065 nan 8.280 nan 0.000 0.520 71 S N 0.357 116.123 115.700 0.110 0.000 2.941 71 S HA 0.145 4.618 4.470 0.005 0.000 0.248 71 S C 1.213 175.921 174.600 0.180 0.000 0.962 71 S CA -0.465 57.812 58.200 0.129 0.000 1.092 71 S CB -0.312 62.995 63.200 0.177 0.000 1.113 71 S HN 0.446 nan 8.310 nan 0.000 0.512 72 K N 1.345 121.781 120.400 0.060 0.000 2.211 72 K HA -0.151 4.172 4.320 0.005 0.000 0.204 72 K C 1.527 178.209 176.600 0.137 0.000 1.047 72 K CA 1.817 58.169 56.287 0.110 0.000 0.935 72 K CB -0.486 31.888 32.500 -0.210 0.000 0.728 72 K HN 0.653 nan 8.250 nan 0.000 0.452 73 E N 1.605 121.827 120.200 0.035 0.000 2.265 73 E HA -0.170 4.183 4.350 0.005 0.000 0.196 73 E C 1.224 177.805 176.600 -0.031 0.000 0.996 73 E CA 1.591 57.995 56.400 0.006 0.000 0.832 73 E CB -0.410 29.281 29.700 -0.014 0.000 0.756 73 E HN 0.509 nan 8.360 nan 0.000 0.491 74 T N -2.356 112.128 114.554 -0.117 0.000 3.129 74 T HA 0.067 4.421 4.350 0.005 0.000 0.251 74 T C -0.177 174.230 174.700 -0.488 0.000 1.117 74 T CA -0.262 61.649 62.100 -0.315 0.000 1.034 74 T CB -0.309 68.292 68.868 -0.444 0.000 0.968 74 T HN 0.111 nan 8.240 nan 0.000 0.526 75 Y N 1.813 122.145 120.300 0.054 0.000 2.429 75 Y HA 0.488 5.042 4.550 0.006 0.000 0.342 75 Y C -2.314 173.629 175.900 0.073 0.000 1.004 75 Y CA -3.037 55.108 58.100 0.074 0.000 1.075 75 Y CB 1.594 40.113 38.460 0.098 0.000 1.214 75 Y HN -0.084 nan 8.280 nan 0.000 0.455 76 P HA 0.209 nan 4.420 nan 0.000 0.225 76 P C 0.306 177.700 177.300 0.157 0.000 1.813 76 P CA 0.444 63.635 63.100 0.151 0.000 1.013 76 P CB -0.192 31.585 31.700 0.128 0.000 1.961 77 I N 0.122 120.791 120.570 0.166 0.000 2.277 77 I HA 0.007 4.180 4.170 0.005 0.000 0.243 77 I C 1.661 177.841 176.117 0.105 0.000 1.094 77 I CA 1.056 62.444 61.300 0.147 0.000 1.393 77 I CB -0.848 37.263 38.000 0.186 0.000 1.078 77 I HN 0.319 nan 8.210 nan 0.000 0.417 78 G N 1.347 110.203 108.800 0.093 0.000 2.578 78 G HA2 -0.240 3.724 3.960 0.005 0.000 0.275 78 G HA3 -0.240 3.724 3.960 0.005 0.000 0.275 78 G C -0.207 174.730 174.900 0.061 0.000 1.271 78 G CA -0.423 44.718 45.100 0.069 0.000 0.941 78 G HN 0.304 nan 8.290 nan 0.000 0.564 79 E N -0.152 120.076 120.200 0.047 0.000 2.344 79 E HA 0.418 4.771 4.350 0.005 0.000 0.270 79 E C 0.214 176.834 176.600 0.033 0.000 1.021 79 E CA -0.123 56.300 56.400 0.038 0.000 0.887 79 E CB 1.391 31.108 29.700 0.029 0.000 0.997 79 E HN 0.551 nan 8.360 nan 0.000 0.429 80 V N 3.454 123.383 119.914 0.026 0.000 2.417 80 V HA 0.125 4.248 4.120 0.005 0.000 0.291 80 V C 1.106 177.199 176.094 -0.003 0.000 1.024 80 V CA -0.439 61.864 62.300 0.005 0.000 0.861 80 V CB 1.512 33.331 31.823 -0.008 0.000 0.985 80 V HN 0.644 nan 8.190 nan 0.000 0.436 81 E N 3.094 123.289 120.200 -0.008 0.000 2.340 81 E HA 0.201 4.554 4.350 0.005 0.000 0.194 81 E C -0.262 176.326 176.600 -0.020 0.000 0.996 81 E CA 0.351 56.747 56.400 -0.006 0.000 0.869 81 E CB 0.799 30.501 29.700 0.004 0.000 0.835 81 E HN 0.416 nan 8.360 nan 0.000 0.493 82 L N -0.292 120.902 121.223 -0.049 0.000 2.513 82 L HA 0.519 4.862 4.340 0.005 0.000 0.261 82 L C -1.987 174.795 176.870 -0.147 0.000 0.945 82 L CA -0.674 54.122 54.840 -0.074 0.000 0.848 82 L CB 1.949 43.971 42.059 -0.061 0.000 1.334 82 L HN -0.158 nan 8.230 nan 0.000 0.407 83 A N 4.378 127.110 122.820 -0.147 0.000 2.303 83 A HA 0.788 5.112 4.320 0.005 0.000 0.320 83 A C -1.267 176.189 177.584 -0.214 0.000 1.192 83 A CA -0.527 51.380 52.037 -0.217 0.000 0.821 83 A CB 1.295 20.178 19.000 -0.195 0.000 1.188 83 A HN 0.537 nan 8.150 nan 0.000 0.492 84 V N 2.434 122.167 119.914 -0.301 0.000 2.370 84 V HA 0.620 4.743 4.120 0.005 0.000 0.283 84 V C 0.791 176.782 176.094 -0.170 0.000 1.023 84 V CA -0.154 62.011 62.300 -0.224 0.000 0.857 84 V CB 1.558 33.202 31.823 -0.298 0.000 0.985 84 V HN 1.069 nan 8.190 nan 0.000 0.443 85 G N 5.464 114.185 108.800 -0.131 0.000 2.384 85 G HA2 0.690 4.653 3.960 0.005 0.000 0.316 85 G HA3 0.690 4.653 3.960 0.005 0.000 0.316 85 G C -0.678 174.162 174.900 -0.100 0.000 1.160 85 G CA -0.443 44.590 45.100 -0.113 0.000 0.936 85 G HN 0.639 nan 8.290 nan 0.000 0.455 86 I N 1.808 122.331 120.570 -0.078 0.000 2.339 86 I HA 0.484 4.657 4.170 0.005 0.000 0.290 86 I C 0.084 176.198 176.117 -0.006 0.000 0.994 86 I CA -0.460 60.796 61.300 -0.074 0.000 1.191 86 I CB 1.982 39.949 38.000 -0.055 0.000 1.343 86 I HN 0.427 nan 8.210 nan 0.000 0.458 87 S N 5.684 121.395 115.700 0.019 0.000 2.652 87 S HA 0.264 4.737 4.470 0.005 0.000 0.273 87 S C 0.572 175.276 174.600 0.173 0.000 1.172 87 S CA -0.755 57.495 58.200 0.084 0.000 1.009 87 S CB 1.206 64.430 63.200 0.040 0.000 1.094 87 S HN 0.786 nan 8.310 nan 0.000 0.471 88 R N 2.818 123.475 120.500 0.262 0.000 2.083 88 R HA -0.102 4.241 4.340 0.005 0.000 0.237 88 R C 2.041 178.453 176.300 0.187 0.000 1.137 88 R CA 2.732 59.015 56.100 0.305 0.000 0.951 88 R CB -0.461 29.921 30.300 0.138 0.000 0.851 88 R HN 0.718 nan 8.270 nan 0.000 0.434 89 S N -1.473 114.297 115.700 0.116 0.000 2.395 89 S HA 0.081 4.555 4.470 0.005 0.000 0.225 89 S C 1.514 176.154 174.600 0.067 0.000 1.027 89 S CA 0.714 58.963 58.200 0.081 0.000 0.965 89 S CB 0.067 63.304 63.200 0.061 0.000 0.812 89 S HN 0.645 nan 8.310 nan 0.000 0.482 90 G N 0.900 109.737 108.800 0.061 0.000 2.143 90 G HA2 -0.196 3.767 3.960 0.005 0.000 0.248 90 G HA3 -0.196 3.767 3.960 0.005 0.000 0.248 90 G C 0.434 175.353 174.900 0.032 0.000 0.991 90 G CA 0.477 45.599 45.100 0.035 0.000 0.689 90 G HN 0.529 nan 8.290 nan 0.000 0.522 91 E N -0.303 119.922 120.200 0.041 0.000 2.641 91 E HA 0.095 4.448 4.350 0.005 0.000 0.224 91 E C 0.685 177.316 176.600 0.051 0.000 0.951 91 E CA 0.285 56.710 56.400 0.041 0.000 1.102 91 E CB 0.304 30.027 29.700 0.038 0.000 1.091 91 E HN 0.373 nan 8.360 nan 0.000 0.507 92 T N 2.359 116.947 114.554 0.056 0.000 2.792 92 T HA -0.003 4.350 4.350 0.005 0.000 0.286 92 T C 1.357 176.112 174.700 0.092 0.000 0.970 92 T CA 0.552 62.697 62.100 0.075 0.000 1.187 92 T CB 0.804 69.714 68.868 0.070 0.000 0.915 92 T HN 0.031 nan 8.240 nan 0.000 0.529 93 T N 3.832 118.468 114.554 0.136 0.000 2.653 93 T HA -0.190 4.163 4.350 0.005 0.000 0.268 93 T C 1.903 176.676 174.700 0.121 0.000 1.035 93 T CA 1.597 63.790 62.100 0.155 0.000 1.154 93 T CB -0.185 68.844 68.868 0.267 0.000 0.862 93 T HN 0.687 nan 8.240 nan 0.000 0.441 94 E N 0.280 120.566 120.200 0.143 0.000 2.118 94 E HA -0.063 4.290 4.350 0.005 0.000 0.195 94 E C 2.146 178.757 176.600 0.017 0.000 0.992 94 E CA 0.840 57.274 56.400 0.057 0.000 0.804 94 E CB -0.245 29.501 29.700 0.076 0.000 0.741 94 E HN 0.469 nan 8.360 nan 0.000 0.458 95 I N 0.640 121.225 120.570 0.024 0.000 2.439 95 I HA -0.214 3.959 4.170 0.005 0.000 0.251 95 I C 1.818 177.930 176.117 -0.008 0.000 1.139 95 I CA 0.740 62.035 61.300 -0.007 0.000 1.438 95 I CB 0.189 38.184 38.000 -0.009 0.000 1.085 95 I HN 0.105 nan 8.210 nan 0.000 0.427 96 L N 0.039 121.270 121.223 0.012 0.000 2.093 96 L HA -0.193 4.151 4.340 0.005 0.000 0.208 96 L C 2.432 179.307 176.870 0.009 0.000 1.085 96 L CA 1.083 55.929 54.840 0.011 0.000 0.755 96 L CB -0.561 41.514 42.059 0.025 0.000 0.904 96 L HN 0.269 nan 8.230 nan 0.000 0.435 97 L N -0.285 120.943 121.223 0.009 0.000 2.093 97 L HA -0.170 4.174 4.340 0.005 0.000 0.208 97 L C 2.895 179.769 176.870 0.007 0.000 1.085 97 L CA 1.074 55.912 54.840 -0.004 0.000 0.755 97 L CB -0.663 41.375 42.059 -0.034 0.000 0.904 97 L HN 0.237 nan 8.230 nan 0.000 0.435 98 A N 0.177 123.009 122.820 0.021 0.000 1.877 98 A HA -0.155 4.168 4.320 0.005 0.000 0.216 98 A C 2.215 179.847 177.584 0.080 0.000 1.186 98 A CA 1.352 53.455 52.037 0.110 0.000 0.620 98 A CB -0.697 18.333 19.000 0.050 0.000 0.822 98 A HN 0.350 nan 8.150 nan 0.000 0.443 99 L N 0.086 121.305 121.223 -0.006 0.000 2.141 99 L HA -0.195 4.149 4.340 0.005 0.000 0.209 99 L C 2.575 179.451 176.870 0.010 0.000 1.094 99 L CA 1.568 56.395 54.840 -0.023 0.000 0.763 99 L CB -0.635 41.399 42.059 -0.041 0.000 0.908 99 L HN 0.707 nan 8.230 nan 0.000 0.437 100 E N 0.395 120.606 120.200 0.018 0.000 2.418 100 E HA -0.197 4.157 4.350 0.005 0.000 0.197 100 E C 1.549 178.167 176.600 0.030 0.000 1.026 100 E CA 0.759 57.169 56.400 0.017 0.000 0.862 100 E CB -0.076 29.631 29.700 0.011 0.000 0.799 100 E HN 0.466 nan 8.360 nan 0.000 0.518 101 K N 0.482 120.917 120.400 0.059 0.000 2.393 101 K HA 0.233 4.557 4.320 0.005 0.000 0.193 101 K C 0.377 177.038 176.600 0.102 0.000 1.026 101 K CA 0.042 56.371 56.287 0.070 0.000 1.064 101 K CB 0.494 33.038 32.500 0.074 0.000 0.833 101 K HN 0.153 nan 8.250 nan 0.000 0.521 102 I N 1.476 122.105 120.570 0.099 0.000 2.365 102 I HA 0.051 4.224 4.170 0.005 0.000 0.291 102 I C 0.579 176.719 176.117 0.037 0.000 1.004 102 I CA -0.165 61.183 61.300 0.080 0.000 1.311 102 I CB 1.369 39.382 38.000 0.022 0.000 1.401 102 I HN 0.129 nan 8.210 nan 0.000 0.491 103 N N 3.409 122.131 118.700 0.037 0.000 2.388 103 N HA 0.016 4.759 4.740 0.005 0.000 0.176 103 N C 0.413 175.933 175.510 0.017 0.000 1.062 103 N CA -0.052 53.012 53.050 0.023 0.000 0.895 103 N CB 0.551 39.053 38.487 0.024 0.000 1.018 103 N HN 0.498 nan 8.380 nan 0.000 0.456 104 V N 0.070 119.992 119.914 0.014 0.000 3.441 104 V HA 0.137 4.260 4.120 0.005 0.000 0.300 104 V C 0.600 176.697 176.094 0.005 0.000 1.091 104 V CA -1.027 61.278 62.300 0.008 0.000 1.099 104 V CB 0.570 32.394 31.823 0.000 0.000 1.138 104 V HN 0.055 nan 8.190 nan 0.000 0.471 105 K N 1.031 121.438 120.400 0.012 0.000 2.527 105 K HA 0.129 4.452 4.320 0.005 0.000 0.278 105 K C -0.317 176.290 176.600 0.011 0.000 0.981 105 K CA 0.395 56.701 56.287 0.032 0.000 1.009 105 K CB 0.181 32.706 32.500 0.043 0.000 0.895 105 K HN 0.810 nan 8.250 nan 0.000 0.493 106 K N 3.949 124.368 120.400 0.032 0.000 2.345 106 K HA 0.343 4.666 4.320 0.005 0.000 0.255 106 K C -1.363 175.263 176.600 0.042 0.000 0.934 106 K CA -0.961 55.327 56.287 0.003 0.000 0.801 106 K CB 1.542 34.031 32.500 -0.018 0.000 1.137 106 K HN 0.298 nan 8.250 nan 0.000 0.424 107 L N 1.581 122.809 121.223 0.010 0.000 2.333 107 L HA 0.602 4.945 4.340 0.005 0.000 0.280 107 L C -0.439 176.422 176.870 -0.016 0.000 1.004 107 L CA 0.042 54.905 54.840 0.038 0.000 0.820 107 L CB 1.719 43.809 42.059 0.052 0.000 1.247 107 L HN 0.696 nan 8.230 nan 0.000 0.416 108 G N 5.428 114.217 108.800 -0.017 0.000 2.410 108 G HA2 0.659 4.622 3.960 0.005 0.000 0.330 108 G HA3 0.659 4.622 3.960 0.005 0.000 0.330 108 G C -0.999 173.831 174.900 -0.117 0.000 1.142 108 G CA -0.538 44.521 45.100 -0.068 0.000 0.902 108 G HN 0.614 nan 8.290 nan 0.000 0.491 109 I N 1.173 121.615 120.570 -0.213 0.000 2.439 109 I HA 0.463 4.636 4.170 0.005 0.000 0.285 109 I C -0.030 175.747 176.117 -0.567 0.000 1.021 109 I CA -0.387 60.651 61.300 -0.436 0.000 1.091 109 I CB 2.239 39.931 38.000 -0.514 0.000 1.242 109 I HN 0.565 nan 8.210 nan 0.000 0.439 110 T N 1.544 115.780 114.554 -0.530 0.000 2.739 110 T HA 0.262 4.615 4.350 0.005 0.000 0.303 110 T C 0.664 175.402 174.700 0.063 0.000 1.389 110 T CA 0.085 62.074 62.100 -0.185 0.000 1.001 110 T CB 1.717 70.561 68.868 -0.040 0.000 1.436 110 T HN 0.666 nan 8.240 nan 0.000 0.500 111 T N -0.398 114.332 114.554 0.293 0.000 3.060 111 T HA 0.339 4.692 4.350 0.005 0.000 0.249 111 T C 0.624 175.400 174.700 0.126 0.000 1.079 111 T CA -0.156 62.099 62.100 0.258 0.000 1.013 111 T CB -0.223 68.770 68.868 0.208 0.000 0.975 111 T HN 0.816 nan 8.240 nan 0.000 0.518 112 R N -0.219 120.333 120.500 0.086 0.000 2.716 112 R HA 0.502 4.846 4.340 0.005 0.000 0.271 112 R C -1.335 174.984 176.300 0.031 0.000 1.028 112 R CA -1.003 55.130 56.100 0.054 0.000 0.883 112 R CB 0.977 31.310 30.300 0.054 0.000 1.250 112 R HN 0.130 nan 8.270 nan 0.000 0.465 113 E N 1.521 121.735 120.200 0.022 0.000 2.415 113 E HA 0.151 4.504 4.350 0.005 0.000 0.263 113 E C -0.853 175.755 176.600 0.013 0.000 0.995 113 E CA 0.478 56.884 56.400 0.011 0.000 0.915 113 E CB 0.569 30.274 29.700 0.008 0.000 0.951 113 E HN 0.671 nan 8.360 nan 0.000 0.449 114 S N 1.819 117.524 115.700 0.007 0.000 2.724 114 S HA 0.185 4.658 4.470 0.005 0.000 0.278 114 S C 0.594 175.197 174.600 0.005 0.000 1.190 114 S CA -0.481 57.726 58.200 0.011 0.000 0.860 114 S CB 1.067 64.278 63.200 0.019 0.000 1.206 114 S HN 0.361 nan 8.310 nan 0.000 0.507 115 S N 0.298 116.004 115.700 0.010 0.000 2.383 115 S HA -0.098 4.375 4.470 0.005 0.000 0.229 115 S C 1.788 176.388 174.600 0.000 0.000 1.030 115 S CA 1.612 59.816 58.200 0.007 0.000 1.002 115 S CB -0.788 62.421 63.200 0.015 0.000 0.829 115 S HN 0.625 nan 8.310 nan 0.000 0.467 116 L N 2.274 123.497 121.223 -0.000 0.000 1.994 116 L HA -0.133 4.210 4.340 0.005 0.000 0.208 116 L C 2.608 179.466 176.870 -0.020 0.000 1.071 116 L CA 2.493 57.326 54.840 -0.011 0.000 0.745 116 L CB -1.545 40.506 42.059 -0.013 0.000 0.892 116 L HN 0.487 nan 8.230 nan 0.000 0.431 117 T N -3.132 111.411 114.554 -0.019 0.000 2.881 117 T HA -0.208 4.146 4.350 0.005 0.000 0.270 117 T C 2.004 176.685 174.700 -0.031 0.000 1.068 117 T CA 1.264 63.349 62.100 -0.025 0.000 1.131 117 T CB -0.577 68.279 68.868 -0.021 0.000 0.871 117 T HN 0.411 nan 8.240 nan 0.000 0.479 118 R N 0.881 121.367 120.500 -0.024 0.000 2.235 118 R HA 0.189 4.533 4.340 0.005 0.000 0.213 118 R C 2.229 178.512 176.300 -0.029 0.000 1.059 118 R CA 1.305 57.389 56.100 -0.027 0.000 0.997 118 R CB -0.316 29.974 30.300 -0.017 0.000 0.884 118 R HN 0.682 nan 8.270 nan 0.000 0.462 119 M N -2.601 116.984 119.600 -0.025 0.000 2.356 119 M HA 0.295 4.779 4.480 0.005 0.000 0.262 119 M C -0.213 176.070 176.300 -0.028 0.000 1.097 119 M CA -0.100 55.185 55.300 -0.024 0.000 0.991 119 M CB 0.688 33.278 32.600 -0.016 0.000 1.450 119 M HN -0.192 nan 8.290 nan 0.000 0.495 120 C N 1.256 120.535 119.300 -0.034 0.000 2.399 120 C HA 0.393 4.857 4.460 0.005 0.000 0.348 120 C C 1.344 176.304 174.990 -0.051 0.000 1.183 120 C CA -0.513 58.489 59.018 -0.027 0.000 2.023 120 C CB 1.827 29.556 27.740 -0.017 0.000 2.361 120 C HN 0.524 nan 8.230 nan 0.000 0.521 121 D N -0.482 119.904 120.400 -0.023 0.000 2.194 121 D HA 0.038 4.682 4.640 0.005 0.000 0.204 121 D C -0.405 175.667 176.300 -0.381 0.000 0.964 121 D CA 1.719 55.644 54.000 -0.126 0.000 0.846 121 D CB 0.243 41.082 40.800 0.064 0.000 0.962 121 D HN 0.604 nan 8.370 nan 0.000 0.490 122 Y N -0.898 119.388 120.300 -0.025 0.000 2.625 122 Y HA 0.389 4.942 4.550 0.005 0.000 0.338 122 Y C -0.324 175.558 175.900 -0.031 0.000 1.123 122 Y CA -0.851 57.235 58.100 -0.024 0.000 1.046 122 Y CB 2.214 40.663 38.460 -0.019 0.000 1.299 122 Y HN -0.403 nan 8.280 nan 0.000 0.464 123 S N 1.162 116.936 115.700 0.124 0.000 2.537 123 S HA 0.590 5.063 4.470 0.005 0.000 0.270 123 S C -1.650 172.964 174.600 0.024 0.000 1.142 123 S CA -0.838 57.386 58.200 0.040 0.000 0.870 123 S CB 1.365 64.561 63.200 -0.006 0.000 1.112 123 S HN 0.481 nan 8.310 nan 0.000 0.466 124 L N 2.533 123.742 121.223 -0.023 0.000 2.287 124 L HA 0.465 4.808 4.340 0.005 0.000 0.280 124 L C -0.908 175.912 176.870 -0.082 0.000 1.055 124 L CA -0.619 54.200 54.840 -0.035 0.000 0.863 124 L CB 0.982 43.017 42.059 -0.041 0.000 1.245 124 L HN 0.353 nan 8.230 nan 0.000 0.432 125 V N 4.800 124.699 119.914 -0.025 0.000 2.304 125 V HA 0.157 4.280 4.120 0.005 0.000 0.262 125 V C 0.292 176.415 176.094 0.050 0.000 1.061 125 V CA -0.425 61.873 62.300 -0.004 0.000 0.872 125 V CB 1.366 33.197 31.823 0.012 0.000 1.077 125 V HN 0.363 nan 8.190 nan 0.000 0.480 126 V N 8.383 128.359 119.914 0.103 0.000 2.334 126 V HA 0.263 4.386 4.120 0.005 0.000 0.267 126 V C -1.358 174.862 176.094 0.210 0.000 1.040 126 V CA -1.505 60.911 62.300 0.194 0.000 0.866 126 V CB 1.513 33.535 31.823 0.331 0.000 1.019 126 V HN 0.692 nan 8.190 nan 0.000 0.468 127 P HA 0.060 nan 4.420 nan 0.000 0.262 127 P C 0.290 177.636 177.300 0.076 0.000 1.647 127 P CA 0.120 63.279 63.100 0.098 0.000 0.865 127 P CB 0.099 31.847 31.700 0.079 0.000 1.834 128 A N 2.208 125.037 122.820 0.015 0.000 3.126 128 A HA 0.255 4.579 4.320 0.005 0.000 0.268 128 A C 0.721 178.254 177.584 -0.084 0.000 1.605 128 A CA -0.579 51.354 52.037 -0.173 0.000 1.305 128 A CB -0.699 17.932 19.000 -0.615 0.000 1.160 128 A HN 0.133 nan 8.150 nan 0.000 0.609 129 I N 1.057 121.680 120.570 0.089 0.000 2.775 129 I HA 0.040 4.213 4.170 0.005 0.000 0.290 129 I C 0.473 176.683 176.117 0.155 0.000 1.203 129 I CA 0.908 62.268 61.300 0.100 0.000 1.433 129 I CB -0.358 37.693 38.000 0.085 0.000 1.354 129 I HN 0.562 nan 8.210 nan 0.000 0.579 130 E N 4.518 124.776 120.200 0.097 0.000 2.263 130 E HA 0.199 4.552 4.350 0.005 0.000 0.268 130 E C 0.232 176.860 176.600 0.047 0.000 0.884 130 E CA -0.451 56.002 56.400 0.088 0.000 0.766 130 E CB 2.335 32.088 29.700 0.088 0.000 1.196 130 E HN 0.605 nan 8.360 nan 0.000 0.416 131 E N 2.113 122.331 120.200 0.030 0.000 2.250 131 E HA -0.010 4.343 4.350 0.005 0.000 0.192 131 E C 0.592 177.201 176.600 0.015 0.000 0.986 131 E CA 0.151 56.563 56.400 0.019 0.000 0.849 131 E CB 0.479 30.184 29.700 0.009 0.000 0.797 131 E HN 0.311 nan 8.360 nan 0.000 0.482 132 S N -0.217 115.491 115.700 0.013 0.000 2.572 132 S HA 0.020 4.493 4.470 0.005 0.000 0.279 132 S C 1.255 175.866 174.600 0.018 0.000 1.341 132 S CA -0.423 57.783 58.200 0.011 0.000 1.043 132 S CB 1.549 64.753 63.200 0.006 0.000 0.887 132 S HN 0.124 nan 8.310 nan 0.000 0.516 133 V N 4.474 124.398 119.914 0.016 0.000 2.515 133 V HA -0.041 4.082 4.120 0.005 0.000 0.250 133 V C 0.677 176.785 176.094 0.023 0.000 1.058 133 V CA 1.000 63.312 62.300 0.020 0.000 1.064 133 V CB -0.222 31.611 31.823 0.017 0.000 0.675 133 V HN 0.699 nan 8.190 nan 0.000 0.461 134 V N 1.867 121.794 119.914 0.021 0.000 2.432 134 V HA 0.188 4.311 4.120 0.005 0.000 0.271 134 V C 0.182 176.288 176.094 0.020 0.000 1.046 134 V CA -0.095 62.218 62.300 0.021 0.000 0.945 134 V CB 1.128 32.962 31.823 0.018 0.000 0.992 134 V HN 0.436 nan 8.190 nan 0.000 0.471 135 M N 5.717 125.332 119.600 0.025 0.000 2.246 135 M HA 0.197 4.680 4.480 0.005 0.000 0.350 135 M C 0.825 177.136 176.300 0.019 0.000 1.406 135 M CA 0.519 55.835 55.300 0.026 0.000 1.089 135 M CB 0.837 33.467 32.600 0.051 0.000 1.782 135 M HN 1.016 nan 8.290 nan 0.000 0.457 136 T N -0.027 114.550 114.554 0.039 0.000 2.964 136 T HA 0.115 4.469 4.350 0.005 0.000 0.161 136 T C 1.562 176.321 174.700 0.098 0.000 0.859 136 T CA 0.291 62.414 62.100 0.039 0.000 1.015 136 T CB -0.673 68.207 68.868 0.020 0.000 2.138 136 T HN 0.775 nan 8.240 nan 0.000 0.367 137 H N 2.145 121.186 119.070 -0.048 0.000 2.518 137 H HA 0.068 4.627 4.556 0.005 0.000 0.289 137 H C 2.001 177.291 175.328 -0.063 0.000 1.051 137 H CA 1.888 57.917 56.048 -0.032 0.000 1.280 137 H CB -0.970 28.772 29.762 -0.033 0.000 1.380 137 H HN 0.562 nan 8.280 nan 0.000 0.566 138 S N -0.028 115.414 115.700 -0.430 0.000 2.423 138 S HA -0.146 4.328 4.470 0.005 0.000 0.231 138 S C 2.077 176.272 174.600 -0.676 0.000 1.014 138 S CA 0.588 58.340 58.200 -0.746 0.000 0.965 138 S CB -0.993 61.722 63.200 -0.808 0.000 0.785 138 S HN 0.380 nan 8.310 nan 0.000 0.495 139 F N 3.315 123.028 119.950 -0.395 0.000 2.075 139 F HA -0.074 4.456 4.527 0.005 0.000 0.297 139 F C 2.471 178.255 175.800 -0.028 0.000 1.113 139 F CA 1.979 59.868 58.000 -0.186 0.000 1.218 139 F CB -1.048 37.892 39.000 -0.099 0.000 0.984 139 F HN 0.187 nan 8.300 nan 0.000 0.472 140 T N -0.604 114.148 114.554 0.330 0.000 2.746 140 T HA -0.161 4.193 4.350 0.005 0.000 0.267 140 T C 2.172 177.028 174.700 0.261 0.000 1.039 140 T CA 1.648 63.935 62.100 0.312 0.000 1.142 140 T CB -0.539 68.456 68.868 0.212 0.000 0.866 140 T HN 0.235 nan 8.240 nan 0.000 0.444 141 S N 1.077 116.853 115.700 0.127 0.000 2.368 141 S HA 0.005 4.478 4.470 0.005 0.000 0.224 141 S C 1.703 176.500 174.600 0.327 0.000 1.029 141 S CA 0.720 59.025 58.200 0.175 0.000 0.988 141 S CB -0.420 62.793 63.200 0.021 0.000 0.838 141 S HN 0.310 nan 8.310 nan 0.000 0.462 142 F N 0.886 120.873 119.950 0.062 0.000 2.102 142 F HA -0.050 4.480 4.527 0.005 0.000 0.298 142 F C 2.254 178.096 175.800 0.069 0.000 1.105 142 F CA 0.237 58.252 58.000 0.026 0.000 1.239 142 F CB -1.509 37.451 39.000 -0.067 0.000 0.991 142 F HN 0.214 nan 8.300 nan 0.000 0.474 143 Y N -0.155 120.237 120.300 0.154 0.000 2.097 143 Y HA -0.318 4.236 4.550 0.006 0.000 0.282 143 Y C 2.542 178.541 175.900 0.165 0.000 1.152 143 Y CA 1.589 59.743 58.100 0.089 0.000 1.136 143 Y CB -1.116 37.378 38.460 0.057 0.000 0.975 143 Y HN 0.005 nan 8.280 nan 0.000 0.498 144 F N 0.398 120.349 119.950 0.001 0.000 2.134 144 F HA -0.138 4.392 4.527 0.005 0.000 0.299 144 F C 2.362 178.071 175.800 -0.152 0.000 1.097 144 F CA 1.543 59.469 58.000 -0.125 0.000 1.264 144 F CB -1.034 37.970 39.000 0.005 0.000 1.001 144 F HN 0.097 nan 8.300 nan 0.000 0.479 145 A N -0.673 122.095 122.820 -0.086 0.000 1.883 145 A HA -0.281 4.042 4.320 0.005 0.000 0.217 145 A C 2.177 179.620 177.584 -0.236 0.000 1.186 145 A CA 1.857 53.799 52.037 -0.157 0.000 0.624 145 A CB -1.720 17.320 19.000 0.067 0.000 0.822 145 A HN 0.583 nan 8.150 nan 0.000 0.444 146 Y N -0.433 119.722 120.300 -0.242 0.000 2.242 146 Y HA -0.098 4.456 4.550 0.006 0.000 0.291 146 Y C 2.046 177.730 175.900 -0.360 0.000 1.137 146 Y CA 1.558 59.518 58.100 -0.233 0.000 1.181 146 Y CB -0.198 38.174 38.460 -0.147 0.000 0.989 146 Y HN 0.259 nan 8.280 nan 0.000 0.527 147 L N 0.376 121.342 121.223 -0.429 0.000 2.046 147 L HA -0.241 4.102 4.340 0.005 0.000 0.208 147 L C 2.205 178.691 176.870 -0.640 0.000 1.077 147 L CA 1.846 56.368 54.840 -0.530 0.000 0.747 147 L CB -0.956 40.712 42.059 -0.651 0.000 0.896 147 L HN 0.239 nan 8.230 nan 0.000 0.432 148 Q N -0.811 118.439 119.800 -0.917 0.000 2.061 148 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 148 Q C 2.298 177.659 176.000 -1.064 0.000 0.984 148 Q CA 1.855 56.891 55.803 -1.278 0.000 0.846 148 Q CB -0.675 26.802 28.738 -2.103 0.000 0.902 148 Q HN 0.476 nan 8.270 nan 0.000 0.421 149 L N 0.545 121.332 121.223 -0.727 0.000 2.083 149 L HA -0.150 4.193 4.340 0.005 0.000 0.209 149 L C 2.188 178.848 176.870 -0.350 0.000 1.083 149 L CA 1.238 55.923 54.840 -0.258 0.000 0.752 149 L CB -0.712 41.192 42.059 -0.258 0.000 0.899 149 L HN 0.181 nan 8.230 nan 0.000 0.433 150 L N -0.575 120.282 121.223 -0.610 0.000 2.027 150 L HA -0.155 4.188 4.340 0.005 0.000 0.206 150 L C 2.682 179.222 176.870 -0.551 0.000 1.074 150 L CA 1.618 56.063 54.840 -0.658 0.000 0.745 150 L CB -0.538 41.147 42.059 -0.623 0.000 0.898 150 L HN 0.194 nan 8.230 nan 0.000 0.433 151 R N -1.879 118.361 120.500 -0.434 0.000 2.083 151 R HA -0.238 4.105 4.340 0.005 0.000 0.237 151 R C 2.290 178.505 176.300 -0.141 0.000 1.137 151 R CA 1.968 57.861 56.100 -0.345 0.000 0.951 151 R CB -0.831 29.277 30.300 -0.319 0.000 0.851 151 R HN 0.404 nan 8.270 nan 0.000 0.434 152 Y N 1.458 121.639 120.300 -0.198 0.000 2.145 152 Y HA -0.228 4.325 4.550 0.005 0.000 0.286 152 Y C 2.391 178.279 175.900 -0.021 0.000 1.145 152 Y CA 1.740 59.819 58.100 -0.036 0.000 1.148 152 Y CB -0.234 38.314 38.460 0.147 0.000 0.981 152 Y HN -0.057 nan 8.280 nan 0.000 0.507 153 S N -0.824 114.877 115.700 0.001 0.000 2.399 153 S HA -0.175 4.298 4.470 0.005 0.000 0.231 153 S C 1.179 175.870 174.600 0.152 0.000 1.022 153 S CA 1.089 59.290 58.200 0.001 0.000 0.983 153 S CB -0.488 62.720 63.200 0.013 0.000 0.803 153 S HN 0.477 nan 8.310 nan 0.000 0.480 154 Y N 1.065 121.279 120.300 -0.142 0.000 2.470 154 Y HA 0.333 4.886 4.550 0.005 0.000 0.284 154 Y C 1.757 177.572 175.900 -0.142 0.000 1.188 154 Y CA -0.894 57.130 58.100 -0.127 0.000 1.269 154 Y CB -0.830 37.558 38.460 -0.120 0.000 1.094 154 Y HN 0.316 nan 8.280 nan 0.000 0.518 155 G N 0.507 109.286 108.800 -0.035 0.000 2.147 155 G HA2 -0.273 3.690 3.960 0.005 0.000 0.244 155 G HA3 -0.273 3.690 3.960 0.005 0.000 0.244 155 G C -0.057 174.806 174.900 -0.062 0.000 1.005 155 G CA 0.135 45.183 45.100 -0.087 0.000 0.713 155 G HN 0.291 nan 8.290 nan 0.000 0.515 156 L N 1.100 122.286 121.223 -0.062 0.000 2.344 156 L HA 0.551 4.894 4.340 0.005 0.000 0.272 156 L C -1.292 175.561 176.870 -0.028 0.000 1.035 156 L CA -2.407 52.395 54.840 -0.063 0.000 0.807 156 L CB 1.301 43.276 42.059 -0.141 0.000 1.237 156 L HN -0.040 nan 8.230 nan 0.000 0.442 157 P HA 0.149 nan 4.420 nan 0.000 0.272 157 P C -2.645 174.668 177.300 0.021 0.000 1.223 157 P CA -1.144 61.973 63.100 0.027 0.000 0.784 157 P CB -0.096 31.619 31.700 0.026 0.000 0.923 158 P HA 0.174 nan 4.420 nan 0.000 0.272 158 P C -0.121 177.188 177.300 0.015 0.000 1.223 158 P CA -0.034 63.078 63.100 0.021 0.000 0.784 158 P CB 0.796 32.562 31.700 0.110 0.000 0.923 159 L N 2.032 123.244 121.223 -0.017 0.000 2.439 159 L HA 0.253 4.596 4.340 0.005 0.000 0.261 159 L C 1.335 178.295 176.870 0.150 0.000 1.153 159 L CA -0.468 54.423 54.840 0.085 0.000 0.808 159 L CB 0.069 42.228 42.059 0.166 0.000 1.126 159 L HN 0.426 nan 8.230 nan 0.000 0.460 160 N N 1.064 119.847 118.700 0.139 0.000 2.439 160 N HA 0.143 4.887 4.740 0.005 0.000 0.243 160 N C 0.543 176.126 175.510 0.122 0.000 1.088 160 N CA 0.101 53.222 53.050 0.118 0.000 0.940 160 N CB 1.657 40.187 38.487 0.072 0.000 1.180 160 N HN 0.750 nan 8.380 nan 0.000 0.505 161 A N 3.550 126.481 122.820 0.185 0.000 1.940 161 A HA -0.112 4.211 4.320 0.005 0.000 0.219 161 A C 1.962 179.515 177.584 -0.052 0.000 1.176 161 A CA 1.950 54.033 52.037 0.077 0.000 0.631 161 A CB -0.891 18.249 19.000 0.233 0.000 0.814 161 A HN 0.668 nan 8.150 nan 0.000 0.446 162 G N -0.760 108.046 108.800 0.009 0.000 2.418 162 G HA2 -0.248 3.716 3.960 0.005 0.000 0.217 162 G HA3 -0.248 3.716 3.960 0.005 0.000 0.217 162 G C 1.488 176.374 174.900 -0.024 0.000 1.158 162 G CA 1.062 46.157 45.100 -0.008 0.000 0.771 162 G HN 0.671 nan 8.290 nan 0.000 0.545 163 E N 0.001 120.194 120.200 -0.012 0.000 2.077 163 E HA -0.080 4.274 4.350 0.005 0.000 0.193 163 E C 2.486 179.065 176.600 -0.036 0.000 0.989 163 E CA 0.674 57.068 56.400 -0.010 0.000 0.800 163 E CB -0.157 29.551 29.700 0.013 0.000 0.746 163 E HN 0.525 nan 8.360 nan 0.000 0.452 164 I N 0.324 120.845 120.570 -0.081 0.000 2.252 164 I HA -0.216 3.957 4.170 0.005 0.000 0.245 164 I C 2.693 178.720 176.117 -0.149 0.000 1.102 164 I CA 0.816 62.035 61.300 -0.135 0.000 1.385 164 I CB -0.282 37.547 38.000 -0.284 0.000 1.064 164 I HN 0.120 nan 8.210 nan 0.000 0.414 165 S N 1.033 116.633 115.700 -0.167 0.000 2.368 165 S HA -0.199 4.274 4.470 0.005 0.000 0.225 165 S C 2.023 176.588 174.600 -0.059 0.000 1.030 165 S CA 1.478 59.609 58.200 -0.116 0.000 0.999 165 S CB -0.104 63.041 63.200 -0.092 0.000 0.844 165 S HN 0.334 nan 8.310 nan 0.000 0.459 166 K N 0.858 121.231 120.400 -0.045 0.000 2.147 166 K HA 0.035 4.359 4.320 0.005 0.000 0.205 166 K C 2.342 178.930 176.600 -0.019 0.000 1.049 166 K CA 1.033 57.304 56.287 -0.026 0.000 0.936 166 K CB -0.331 32.158 32.500 -0.018 0.000 0.722 166 K HN 0.446 nan 8.250 nan 0.000 0.446 167 A N 1.452 124.259 122.820 -0.022 0.000 1.933 167 A HA -0.162 4.161 4.320 0.005 0.000 0.218 167 A C 2.298 179.880 177.584 -0.004 0.000 1.175 167 A CA 2.127 54.159 52.037 -0.009 0.000 0.628 167 A CB -1.004 17.994 19.000 -0.004 0.000 0.814 167 A HN 0.473 nan 8.150 nan 0.000 0.444 168 T N -2.086 112.461 114.554 -0.013 0.000 2.995 168 T HA -0.064 4.289 4.350 0.005 0.000 0.269 168 T C 1.458 176.161 174.700 0.006 0.000 1.091 168 T CA 1.322 63.422 62.100 -0.001 0.000 1.128 168 T CB -0.344 68.521 68.868 -0.005 0.000 0.891 168 T HN 0.635 nan 8.240 nan 0.000 0.492 169 E N 0.958 121.156 120.200 -0.004 0.000 2.150 169 E HA -0.075 4.278 4.350 0.005 0.000 0.193 169 E C 2.281 178.883 176.600 0.003 0.000 0.985 169 E CA 0.686 57.084 56.400 -0.004 0.000 0.814 169 E CB 0.001 29.694 29.700 -0.013 0.000 0.752 169 E HN 0.343 nan 8.360 nan 0.000 0.466 170 K N 0.658 121.063 120.400 0.009 0.000 2.097 170 K HA -0.020 4.303 4.320 0.005 0.000 0.205 170 K C 2.279 178.937 176.600 0.096 0.000 1.050 170 K CA 0.745 57.044 56.287 0.020 0.000 0.938 170 K CB -0.362 32.152 32.500 0.024 0.000 0.718 170 K HN -0.032 nan 8.250 nan 0.000 0.442 171 S N 1.779 117.540 115.700 0.102 0.000 2.370 171 S HA -0.066 4.408 4.470 0.005 0.000 0.226 171 S C 2.024 176.734 174.600 0.182 0.000 1.033 171 S CA 0.969 59.261 58.200 0.153 0.000 1.011 171 S CB -0.265 62.960 63.200 0.041 0.000 0.852 171 S HN 0.211 nan 8.310 nan 0.000 0.457 172 L N 1.305 122.583 121.223 0.090 0.000 2.362 172 L HA -0.067 4.277 4.340 0.005 0.000 0.219 172 L C 2.309 179.215 176.870 0.060 0.000 1.134 172 L CA 0.920 55.802 54.840 0.070 0.000 0.807 172 L CB -0.556 41.519 42.059 0.026 0.000 0.927 172 L HN 0.357 nan 8.230 nan 0.000 0.447 173 E N -0.598 119.612 120.200 0.018 0.000 2.338 173 E HA -0.191 4.162 4.350 0.005 0.000 0.197 173 E C 1.369 177.904 176.600 -0.109 0.000 1.007 173 E CA 0.903 57.252 56.400 -0.085 0.000 0.849 173 E CB 0.026 29.609 29.700 -0.196 0.000 0.774 173 E HN 0.533 nan 8.360 nan 0.000 0.506 174 Y N 0.927 121.237 120.300 0.016 0.000 2.529 174 Y HA -0.032 4.522 4.550 0.006 0.000 0.290 174 Y C 2.101 178.053 175.900 0.086 0.000 1.177 174 Y CA 0.358 58.495 58.100 0.062 0.000 1.305 174 Y CB -0.010 38.495 38.460 0.074 0.000 1.047 174 Y HN 0.094 nan 8.280 nan 0.000 0.522 175 E N 0.938 121.237 120.200 0.165 0.000 2.065 175 E HA -0.299 4.054 4.350 0.005 0.000 0.201 175 E C 2.018 178.615 176.600 -0.006 0.000 1.016 175 E CA 1.806 58.272 56.400 0.110 0.000 0.818 175 E CB 0.033 29.796 29.700 0.106 0.000 0.749 175 E HN 0.427 nan 8.360 nan 0.000 0.453 176 R N -0.933 119.569 120.500 0.002 0.000 2.096 176 R HA -0.170 4.173 4.340 0.005 0.000 0.235 176 R C 2.408 178.715 176.300 0.013 0.000 1.127 176 R CA 1.544 57.620 56.100 -0.041 0.000 0.968 176 R CB -0.492 29.803 30.300 -0.008 0.000 0.861 176 R HN 0.341 nan 8.270 nan 0.000 0.440 177 Y N 1.289 121.581 120.300 -0.015 0.000 2.181 177 Y HA -0.152 4.401 4.550 0.005 0.000 0.288 177 Y C 1.846 177.743 175.900 -0.005 0.000 1.146 177 Y CA 1.298 59.419 58.100 0.033 0.000 1.164 177 Y CB -0.146 38.404 38.460 0.150 0.000 0.982 177 Y HN -0.053 nan 8.280 nan 0.000 0.515 178 I N -0.279 120.278 120.570 -0.021 0.000 2.315 178 I HA -0.289 3.884 4.170 0.005 0.000 0.248 178 I C 2.670 178.653 176.117 -0.222 0.000 1.117 178 I CA 1.449 62.666 61.300 -0.137 0.000 1.404 178 I CB -0.419 37.600 38.000 0.032 0.000 1.071 178 I HN 0.111 nan 8.210 nan 0.000 0.419 179 R N 0.722 121.030 120.500 -0.320 0.000 2.096 179 R HA -0.193 4.151 4.340 0.005 0.000 0.235 179 R C 2.337 178.489 176.300 -0.247 0.000 1.127 179 R CA 1.285 57.120 56.100 -0.441 0.000 0.968 179 R CB -0.085 29.832 30.300 -0.638 0.000 0.861 179 R HN 0.245 nan 8.270 nan 0.000 0.440 180 E N 0.731 120.804 120.200 -0.211 0.000 2.106 180 E HA -0.166 4.187 4.350 0.005 0.000 0.192 180 E C 1.928 178.419 176.600 -0.182 0.000 0.984 180 E CA 1.090 57.400 56.400 -0.150 0.000 0.806 180 E CB -0.041 29.601 29.700 -0.095 0.000 0.750 180 E HN 0.415 nan 8.360 nan 0.000 0.458 181 I N 0.247 120.609 120.570 -0.346 0.000 2.179 181 I HA -0.273 3.900 4.170 0.005 0.000 0.242 181 I C 2.481 178.504 176.117 -0.157 0.000 1.088 181 I CA 0.790 61.818 61.300 -0.454 0.000 1.357 181 I CB -0.338 37.229 38.000 -0.721 0.000 1.051 181 I HN -0.044 nan 8.210 nan 0.000 0.409 182 V N 0.549 120.398 119.914 -0.107 0.000 2.407 182 V HA -0.229 3.894 4.120 0.005 0.000 0.248 182 V C 2.481 178.528 176.094 -0.078 0.000 1.055 182 V CA 1.691 63.959 62.300 -0.054 0.000 1.049 182 V CB -0.609 31.178 31.823 -0.060 0.000 0.662 182 V HN 0.402 nan 8.190 nan 0.000 0.455 183 E N 0.543 120.702 120.200 -0.069 0.000 2.107 183 E HA -0.101 4.252 4.350 0.005 0.000 0.191 183 E C 2.489 179.095 176.600 0.009 0.000 0.982 183 E CA 1.546 57.921 56.400 -0.043 0.000 0.809 183 E CB -0.258 29.414 29.700 -0.046 0.000 0.756 183 E HN 0.754 nan 8.360 nan 0.000 0.459 184 S N -0.457 115.273 115.700 0.051 0.000 2.478 184 S HA 0.010 4.483 4.470 0.005 0.000 0.222 184 S C 0.503 175.261 174.600 0.263 0.000 1.008 184 S CA -0.202 58.076 58.200 0.131 0.000 0.928 184 S CB 0.040 63.328 63.200 0.147 0.000 0.781 184 S HN 0.105 nan 8.310 nan 0.000 0.518 185 F N 2.790 122.783 119.950 0.072 0.000 2.610 185 F HA 0.459 4.989 4.527 0.005 0.000 0.355 185 F C -0.986 174.891 175.800 0.129 0.000 1.140 185 F CA -2.089 55.994 58.000 0.138 0.000 1.037 185 F CB 1.415 40.552 39.000 0.229 0.000 1.287 185 F HN -0.072 nan 8.300 nan 0.000 0.457 186 D N 6.987 127.284 120.400 -0.173 0.000 2.608 186 D HA 0.084 4.727 4.640 0.005 0.000 0.224 186 D C -0.054 175.900 176.300 -0.576 0.000 1.123 186 D CA -0.154 53.624 54.000 -0.370 0.000 1.030 186 D CB -0.713 39.981 40.800 -0.176 0.000 1.093 186 D HN 0.236 nan 8.370 nan 0.000 0.497 187 F N -0.281 119.136 119.950 -0.887 0.000 2.506 187 F HA 0.257 4.787 4.527 0.004 0.000 0.351 187 F C 1.216 176.948 175.800 -0.113 0.000 1.136 187 F CA -0.448 57.104 58.000 -0.746 0.000 1.298 187 F CB 0.634 39.193 39.000 -0.736 0.000 1.145 187 F HN -0.056 nan 8.300 nan 0.000 0.593 188 Q N 1.191 121.032 119.800 0.068 0.000 2.378 188 Q HA 0.131 4.474 4.340 0.005 0.000 0.216 188 Q C -0.402 175.455 176.000 -0.237 0.000 0.892 188 Q CA 0.330 56.140 55.803 0.011 0.000 0.931 188 Q CB -0.095 28.626 28.738 -0.029 0.000 1.086 188 Q HN 0.897 nan 8.270 nan 0.000 0.528 189 N N -0.332 118.313 118.700 -0.092 0.000 2.825 189 N HA 0.445 5.188 4.740 0.005 0.000 0.253 189 N C -1.426 174.075 175.510 -0.016 0.000 1.426 189 N CA -0.673 52.154 53.050 -0.371 0.000 0.851 189 N CB 1.832 39.665 38.487 -1.089 0.000 1.470 189 N HN 0.008 nan 8.380 nan 0.000 0.517 190 I N -0.307 120.205 120.570 -0.097 0.000 2.913 190 I HA 0.557 4.730 4.170 0.005 0.000 0.302 190 I C -1.557 174.383 176.117 -0.295 0.000 1.246 190 I CA -0.976 60.193 61.300 -0.219 0.000 1.010 190 I CB 2.051 39.935 38.000 -0.193 0.000 1.259 190 I HN 0.572 nan 8.210 nan 0.000 0.434 191 I N 6.128 126.440 120.570 -0.431 0.000 2.466 191 I HA 0.370 4.543 4.170 0.005 0.000 0.289 191 I C -1.340 174.508 176.117 -0.448 0.000 1.026 191 I CA -0.438 60.683 61.300 -0.300 0.000 1.078 191 I CB 1.823 39.715 38.000 -0.181 0.000 1.249 191 I HN 0.318 nan 8.210 nan 0.000 0.429 192 F N 6.309 126.179 119.950 -0.133 0.000 2.420 192 F HA 0.599 5.129 4.527 0.004 0.000 0.342 192 F C -0.139 175.603 175.800 -0.097 0.000 1.113 192 F CA -0.487 57.434 58.000 -0.132 0.000 1.059 192 F CB 1.347 40.257 39.000 -0.150 0.000 1.128 192 F HN 0.107 nan 8.300 nan 0.000 0.475 193 L N 2.576 123.853 121.223 0.089 0.000 2.386 193 L HA 0.936 5.280 4.340 0.005 0.000 0.271 193 L C -0.060 176.834 176.870 0.040 0.000 0.993 193 L CA -0.711 54.165 54.840 0.060 0.000 0.819 193 L CB 2.160 44.226 42.059 0.011 0.000 1.294 193 L HN 0.769 nan 8.230 nan 0.000 0.414 194 G N 0.356 109.185 108.800 0.048 0.000 2.667 194 G HA2 0.491 4.455 3.960 0.005 0.000 0.294 194 G HA3 0.491 4.455 3.960 0.005 0.000 0.294 194 G C -2.037 172.891 174.900 0.046 0.000 1.467 194 G CA -0.334 44.775 45.100 0.015 0.000 0.852 194 G HN 0.424 nan 8.290 nan 0.000 0.521 195 S N -0.503 115.211 115.700 0.024 0.000 2.566 195 S HA 0.813 5.287 4.470 0.005 0.000 0.298 195 S C 1.015 175.647 174.600 0.053 0.000 1.083 195 S CA 1.258 59.485 58.200 0.046 0.000 0.978 195 S CB 1.076 64.325 63.200 0.082 0.000 1.073 195 S HN 2.646 nan 8.310 nan 0.000 0.491 196 G N 3.184 112.025 108.800 0.067 0.000 2.583 196 G HA2 -0.267 3.696 3.960 0.005 0.000 0.292 196 G HA3 -0.267 3.696 3.960 0.005 0.000 0.292 196 G C 0.790 175.714 174.900 0.040 0.000 1.203 196 G CA 0.438 45.571 45.100 0.055 0.000 0.987 196 G HN 0.934 nan 8.290 nan 0.000 0.554 197 L N 0.452 121.669 121.223 -0.009 0.000 2.261 197 L HA 0.035 4.378 4.340 0.005 0.000 0.216 197 L C 2.788 179.586 176.870 -0.120 0.000 1.114 197 L CA 1.003 55.808 54.840 -0.058 0.000 0.777 197 L CB -0.458 41.567 42.059 -0.056 0.000 0.910 197 L HN 0.411 nan 8.230 nan 0.000 0.440 198 L N -1.834 119.314 121.223 -0.126 0.000 2.554 198 L HA -0.137 4.206 4.340 0.005 0.000 0.226 198 L C 2.346 179.151 176.870 -0.109 0.000 1.137 198 L CA 0.097 54.814 54.840 -0.204 0.000 0.863 198 L CB -0.365 41.523 42.059 -0.286 0.000 0.985 198 L HN 0.219 nan 8.230 nan 0.000 0.451 199 Y N 2.113 122.317 120.300 -0.160 0.000 2.184 199 Y HA -0.050 4.503 4.550 0.004 0.000 0.290 199 Y C -0.631 175.135 175.900 -0.224 0.000 1.129 199 Y CA 0.639 58.645 58.100 -0.156 0.000 1.144 199 Y CB -1.398 37.004 38.460 -0.097 0.000 0.995 199 Y HN 0.086 nan 8.280 nan 0.000 0.513 200 P HA -0.138 nan 4.420 nan 0.000 0.220 200 P C 1.924 178.944 177.300 -0.466 0.000 1.148 200 P CA 1.667 64.452 63.100 -0.525 0.000 0.803 200 P CB 0.042 31.588 31.700 -0.257 0.000 0.782 201 V N 0.009 119.707 119.914 -0.359 0.000 2.427 201 V HA -0.206 3.917 4.120 0.005 0.000 0.248 201 V C 2.407 178.230 176.094 -0.451 0.000 1.051 201 V CA 2.110 64.182 62.300 -0.379 0.000 1.048 201 V CB -1.635 30.000 31.823 -0.312 0.000 0.666 201 V HN 0.103 nan 8.190 nan 0.000 0.456 202 A N -0.154 122.431 122.820 -0.392 0.000 1.898 202 A HA -0.112 4.211 4.320 0.005 0.000 0.216 202 A C 2.211 179.475 177.584 -0.533 0.000 1.181 202 A CA 1.547 53.375 52.037 -0.349 0.000 0.620 202 A CB -0.462 18.470 19.000 -0.113 0.000 0.819 202 A HN 0.490 nan 8.150 nan 0.000 0.442 203 L N -0.853 119.921 121.223 -0.749 0.000 2.017 203 L HA -0.202 4.142 4.340 0.005 0.000 0.208 203 L C 2.686 178.980 176.870 -0.961 0.000 1.073 203 L CA 1.824 56.022 54.840 -1.070 0.000 0.745 203 L CB -0.455 40.517 42.059 -1.812 0.000 0.894 203 L HN 0.512 nan 8.230 nan 0.000 0.432 204 E N 0.576 120.316 120.200 -0.767 0.000 2.077 204 E HA -0.199 4.154 4.350 0.005 0.000 0.193 204 E C 2.100 178.423 176.600 -0.462 0.000 0.989 204 E CA 1.501 57.650 56.400 -0.419 0.000 0.800 204 E CB -0.124 29.225 29.700 -0.585 0.000 0.746 204 E HN 0.347 nan 8.360 nan 0.000 0.452 205 A N 0.084 122.504 122.820 -0.665 0.000 1.908 205 A HA -0.215 4.108 4.320 0.005 0.000 0.218 205 A C 2.496 179.545 177.584 -0.892 0.000 1.181 205 A CA 2.126 53.607 52.037 -0.926 0.000 0.627 205 A CB -1.197 16.898 19.000 -1.507 0.000 0.818 205 A HN 0.350 nan 8.150 nan 0.000 0.445 206 S N -0.957 114.324 115.700 -0.697 0.000 2.382 206 S HA -0.135 4.338 4.470 0.005 0.000 0.228 206 S C 1.902 176.493 174.600 -0.015 0.000 1.027 206 S CA 1.505 59.619 58.200 -0.143 0.000 0.991 206 S CB -0.425 62.760 63.200 -0.026 0.000 0.823 206 S HN 0.478 nan 8.310 nan 0.000 0.469 207 L N 1.865 123.062 121.223 -0.042 0.000 2.093 207 L HA 0.032 4.375 4.340 0.005 0.000 0.208 207 L C 2.122 179.014 176.870 0.036 0.000 1.085 207 L CA 1.798 56.687 54.840 0.082 0.000 0.755 207 L CB -0.707 41.479 42.059 0.212 0.000 0.904 207 L HN 0.094 nan 8.230 nan 0.000 0.435 208 K N -0.851 119.517 120.400 -0.053 0.000 2.032 208 K HA -0.204 4.119 4.320 0.005 0.000 0.209 208 K C 2.096 178.706 176.600 0.016 0.000 1.048 208 K CA 1.886 58.147 56.287 -0.044 0.000 0.927 208 K CB -0.753 31.676 32.500 -0.118 0.000 0.712 208 K HN 0.320 nan 8.250 nan 0.000 0.441 209 M N 1.732 121.363 119.600 0.052 0.000 2.117 209 M HA -0.116 4.367 4.480 0.005 0.000 0.262 209 M C 2.030 178.443 176.300 0.188 0.000 1.065 209 M CA 1.667 57.053 55.300 0.142 0.000 1.114 209 M CB -0.215 32.574 32.600 0.314 0.000 1.361 209 M HN 0.038 nan 8.290 nan 0.000 0.408 210 K N -0.333 120.187 120.400 0.199 0.000 2.026 210 K HA -0.192 4.131 4.320 0.005 0.000 0.208 210 K C 1.820 178.506 176.600 0.144 0.000 1.048 210 K CA 1.965 58.376 56.287 0.207 0.000 0.929 210 K CB -0.124 32.485 32.500 0.182 0.000 0.713 210 K HN 0.512 nan 8.250 nan 0.000 0.439 211 E N 0.139 120.399 120.200 0.100 0.000 2.016 211 E HA -0.160 4.194 4.350 0.005 0.000 0.190 211 E C 2.188 178.813 176.600 0.042 0.000 0.985 211 E CA 1.421 57.861 56.400 0.067 0.000 0.802 211 E CB -0.081 29.651 29.700 0.053 0.000 0.762 211 E HN 0.308 nan 8.360 nan 0.000 0.448 212 M N 0.243 119.861 119.600 0.030 0.000 2.117 212 M HA -0.107 4.376 4.480 0.005 0.000 0.262 212 M C 2.327 178.610 176.300 -0.027 0.000 1.065 212 M CA 1.055 56.352 55.300 -0.005 0.000 1.114 212 M CB -0.015 32.577 32.600 -0.013 0.000 1.361 212 M HN -0.029 nan 8.290 nan 0.000 0.408 213 S N -0.417 115.287 115.700 0.007 0.000 2.539 213 S HA 0.186 4.659 4.470 0.005 0.000 0.221 213 S C 0.706 175.382 174.600 0.126 0.000 0.987 213 S CA -0.320 57.884 58.200 0.006 0.000 0.929 213 S CB 0.031 63.161 63.200 -0.117 0.000 0.832 213 S HN 0.380 nan 8.310 nan 0.000 0.492 214 I N 1.699 122.348 120.570 0.132 0.000 6.679 214 I HA -0.218 3.955 4.170 0.005 0.000 0.126 214 I C -0.251 176.011 176.117 0.241 0.000 1.811 214 I CA 0.604 61.986 61.300 0.136 0.000 2.117 214 I CB -2.791 35.244 38.000 0.058 0.000 3.492 214 I HN 0.313 nan 8.210 nan 0.000 0.193 215 F N 1.327 121.330 119.950 0.088 0.000 2.497 215 F HA 0.593 5.124 4.527 0.007 0.000 0.331 215 F C 0.059 176.007 175.800 0.247 0.000 1.060 215 F CA -0.862 57.224 58.000 0.142 0.000 0.989 215 F CB 1.226 40.303 39.000 0.128 0.000 1.245 215 F HN 0.173 nan 8.300 nan 0.000 0.486 216 W N 5.120 126.137 121.300 -0.472 0.000 2.433 216 W HA 0.471 5.133 4.660 0.004 0.000 0.331 216 W C -1.006 175.477 176.519 -0.060 0.000 1.110 216 W CA -1.173 56.022 57.345 -0.250 0.000 1.450 216 W CB -0.047 29.209 29.460 -0.340 0.000 1.348 216 W HN 0.425 nan 8.180 nan 0.000 0.415 217 S N 4.184 120.164 115.700 0.468 0.000 2.536 217 S HA 0.743 5.216 4.470 0.005 0.000 0.287 217 S C -0.877 173.898 174.600 0.291 0.000 1.101 217 S CA -0.927 57.486 58.200 0.355 0.000 0.950 217 S CB 2.743 66.213 63.200 0.451 0.000 1.056 217 S HN 0.494 nan 8.310 nan 0.000 0.481 218 E N 0.231 120.531 120.200 0.167 0.000 2.392 218 E HA 0.794 5.148 4.350 0.005 0.000 0.269 218 E C -1.203 175.316 176.600 -0.134 0.000 0.924 218 E CA -1.425 54.983 56.400 0.014 0.000 0.784 218 E CB 2.373 32.132 29.700 0.098 0.000 1.292 218 E HN 0.932 nan 8.360 nan 0.000 0.447 219 A N 1.491 124.004 122.820 -0.511 0.000 2.488 219 A HA 0.716 5.039 4.320 0.005 0.000 0.298 219 A C -1.952 175.172 177.584 -0.767 0.000 1.044 219 A CA -0.480 51.307 52.037 -0.417 0.000 0.693 219 A CB 0.765 19.608 19.000 -0.261 0.000 1.272 219 A HN 0.518 nan 8.150 nan 0.000 0.402 220 Y N 0.085 120.431 120.300 0.077 0.000 2.597 220 Y HA 0.556 5.109 4.550 0.005 0.000 0.340 220 Y C -2.704 173.175 175.900 -0.035 0.000 1.097 220 Y CA -2.478 55.619 58.100 -0.005 0.000 1.037 220 Y CB 1.767 40.097 38.460 -0.216 0.000 1.305 220 Y HN 0.424 nan 8.280 nan 0.000 0.463 221 P HA 0.103 nan 4.420 nan 0.000 0.271 221 P C 0.547 177.806 177.300 -0.067 0.000 1.220 221 P CA 0.521 63.435 63.100 -0.309 0.000 0.768 221 P CB 0.838 32.257 31.700 -0.467 0.000 0.848 222 T N 2.657 117.150 114.554 -0.101 0.000 2.442 222 T HA -0.280 4.073 4.350 0.005 0.000 0.237 222 T C 1.131 175.676 174.700 -0.258 0.000 1.361 222 T CA 2.015 63.961 62.100 -0.257 0.000 1.127 222 T CB -1.212 67.313 68.868 -0.572 0.000 0.845 222 T HN 0.374 nan 8.240 nan 0.000 0.433 223 F N 1.280 121.319 119.950 0.149 0.000 2.748 223 F HA 0.166 4.695 4.527 0.004 0.000 0.299 223 F C 2.397 178.315 175.800 0.196 0.000 1.154 223 F CA -0.009 58.087 58.000 0.159 0.000 1.446 223 F CB -0.459 38.681 39.000 0.232 0.000 1.112 223 F HN 0.103 nan 8.300 nan 0.000 0.584 224 E N 0.180 120.550 120.200 0.283 0.000 2.204 224 E HA -0.128 4.225 4.350 0.005 0.000 0.194 224 E C 2.581 179.385 176.600 0.340 0.000 0.989 224 E CA 0.470 57.056 56.400 0.311 0.000 0.824 224 E CB -0.513 29.259 29.700 0.120 0.000 0.756 224 E HN 0.286 nan 8.360 nan 0.000 0.477 225 V N 1.218 121.249 119.914 0.194 0.000 2.568 225 V HA -0.257 3.866 4.120 0.005 0.000 0.253 225 V C 2.055 178.265 176.094 0.192 0.000 1.072 225 V CA 1.594 64.001 62.300 0.178 0.000 1.084 225 V CB -0.250 31.740 31.823 0.279 0.000 0.676 225 V HN 0.200 nan 8.190 nan 0.000 0.469 226 R N -0.969 119.575 120.500 0.074 0.000 2.237 226 R HA -0.032 4.311 4.340 0.005 0.000 0.219 226 R C 0.781 176.926 176.300 -0.259 0.000 1.080 226 R CA 0.561 56.564 56.100 -0.162 0.000 0.995 226 R CB -0.259 29.871 30.300 -0.284 0.000 0.875 226 R HN 0.632 nan 8.270 nan 0.000 0.462 227 H N 0.097 119.186 119.070 0.032 0.000 2.970 227 H HA 0.117 4.675 4.556 0.003 0.000 0.226 227 H C 1.205 176.331 175.328 -0.336 0.000 1.909 227 H CA 0.751 56.752 56.048 -0.079 0.000 1.388 227 H CB 0.269 30.037 29.762 0.009 0.000 1.773 227 H HN 0.495 nan 8.280 nan 0.000 0.559 228 G N 0.982 109.639 108.800 -0.239 0.000 2.454 228 G HA2 -0.373 3.590 3.960 0.005 0.000 0.225 228 G HA3 -0.373 3.590 3.960 0.005 0.000 0.225 228 G C 0.999 175.729 174.900 -0.284 0.000 1.138 228 G CA 0.330 45.239 45.100 -0.319 0.000 0.667 228 G HN 0.437 nan 8.290 nan 0.000 0.512 229 F N 2.557 122.450 119.950 -0.095 0.000 2.161 229 F HA -0.025 4.510 4.527 0.013 0.000 0.300 229 F C 2.697 178.501 175.800 0.007 0.000 1.089 229 F CA 2.078 60.003 58.000 -0.125 0.000 1.282 229 F CB -0.362 38.299 39.000 -0.566 0.000 1.010 229 F HN 0.525 nan 8.300 nan 0.000 0.485 230 K N 0.914 121.415 120.400 0.168 0.000 2.442 230 K HA 0.043 4.366 4.320 0.005 0.000 0.198 230 K C 1.938 178.607 176.600 0.115 0.000 1.044 230 K CA 1.004 57.395 56.287 0.175 0.000 0.948 230 K CB -0.618 31.849 32.500 -0.056 0.000 0.762 230 K HN 0.185 nan 8.250 nan 0.000 0.472 231 A N 2.041 124.903 122.820 0.070 0.000 2.070 231 A HA -0.082 4.241 4.320 0.005 0.000 0.220 231 A C 1.929 179.574 177.584 0.103 0.000 1.159 231 A CA 1.264 53.336 52.037 0.057 0.000 0.656 231 A CB -0.600 18.419 19.000 0.032 0.000 0.800 231 A HN 0.559 nan 8.150 nan 0.000 0.453 232 I N -3.097 117.563 120.570 0.150 0.000 3.810 232 I HA 0.494 4.668 4.170 0.005 0.000 0.322 232 I C 0.656 176.781 176.117 0.014 0.000 1.288 232 I CA -0.519 60.863 61.300 0.136 0.000 1.143 232 I CB -0.526 37.638 38.000 0.275 0.000 1.012 232 I HN 0.126 nan 8.210 nan 0.000 0.423 233 A N 1.469 124.340 122.820 0.085 0.000 2.271 233 A HA 0.733 5.056 4.320 0.005 0.000 0.317 233 A C -0.505 177.137 177.584 0.097 0.000 1.245 233 A CA -0.313 51.774 52.037 0.083 0.000 0.857 233 A CB 0.390 19.544 19.000 0.257 0.000 1.175 233 A HN 0.498 nan 8.150 nan 0.000 0.512 234 D N 0.805 121.241 120.400 0.060 0.000 3.225 234 D HA 0.199 4.842 4.640 0.005 0.000 0.294 234 D C 0.948 177.306 176.300 0.098 0.000 1.306 234 D CA 0.092 54.138 54.000 0.075 0.000 1.019 234 D CB -0.104 40.732 40.800 0.059 0.000 1.344 234 D HN 0.282 nan 8.370 nan 0.000 0.615 235 E N 0.441 120.700 120.200 0.099 0.000 2.401 235 E HA -0.187 4.166 4.350 0.005 0.000 0.199 235 E C 0.558 177.312 176.600 0.257 0.000 1.023 235 E CA 1.011 57.495 56.400 0.140 0.000 0.859 235 E CB -0.302 29.461 29.700 0.106 0.000 0.780 235 E HN 0.525 nan 8.360 nan 0.000 0.523 236 K N 0.612 121.125 120.400 0.189 0.000 2.372 236 K HA 0.156 4.480 4.320 0.005 0.000 0.200 236 K C -0.173 176.517 176.600 0.149 0.000 1.022 236 K CA 0.087 56.475 56.287 0.169 0.000 1.125 236 K CB 0.784 33.322 32.500 0.063 0.000 0.855 236 K HN -0.027 nan 8.250 nan 0.000 0.524 237 T N 1.480 116.154 114.554 0.200 0.000 2.824 237 T HA 0.358 4.711 4.350 0.005 0.000 0.280 237 T C -1.005 173.804 174.700 0.182 0.000 0.995 237 T CA -0.690 61.460 62.100 0.083 0.000 1.009 237 T CB 1.666 70.503 68.868 -0.052 0.000 0.955 237 T HN -0.056 nan 8.240 nan 0.000 0.452 238 L N 4.072 125.268 121.223 -0.045 0.000 2.296 238 L HA 0.692 5.036 4.340 0.005 0.000 0.286 238 L C -1.029 175.607 176.870 -0.390 0.000 1.023 238 L CA -0.526 54.213 54.840 -0.167 0.000 0.812 238 L CB 1.246 42.886 42.059 -0.698 0.000 1.223 238 L HN 0.448 nan 8.230 nan 0.000 0.421 239 V N 5.943 125.634 119.914 -0.372 0.000 2.398 239 V HA 0.455 4.578 4.120 0.005 0.000 0.286 239 V C -0.401 175.451 176.094 -0.404 0.000 1.026 239 V CA -0.662 61.330 62.300 -0.513 0.000 0.868 239 V CB 1.727 33.085 31.823 -0.776 0.000 0.982 239 V HN 0.519 nan 8.190 nan 0.000 0.443 240 V N 6.516 126.165 119.914 -0.442 0.000 2.313 240 V HA 0.366 4.489 4.120 0.005 0.000 0.278 240 V C -0.292 175.730 176.094 -0.121 0.000 1.017 240 V CA -0.467 61.667 62.300 -0.276 0.000 0.823 240 V CB 1.325 32.937 31.823 -0.351 0.000 1.010 240 V HN 0.661 nan 8.190 nan 0.000 0.443 241 L N 7.001 128.184 121.223 -0.066 0.000 2.264 241 L HA 0.620 4.963 4.340 0.005 0.000 0.289 241 L C -0.204 176.688 176.870 0.037 0.000 1.044 241 L CA 0.187 55.020 54.840 -0.012 0.000 0.807 241 L CB 1.102 43.164 42.059 0.005 0.000 1.192 241 L HN 0.594 nan 8.230 nan 0.000 0.425 242 M N 6.548 126.177 119.600 0.048 0.000 2.101 242 M HA 0.548 5.031 4.480 0.005 0.000 0.340 242 M C -1.118 175.179 176.300 -0.004 0.000 1.057 242 M CA -0.617 54.739 55.300 0.093 0.000 0.984 242 M CB 1.807 34.435 32.600 0.047 0.000 1.560 242 M HN 0.471 nan 8.290 nan 0.000 0.435 243 V N 3.488 123.423 119.914 0.035 0.000 2.777 243 V HA 0.232 4.356 4.120 0.005 0.000 0.306 243 V C 0.207 176.319 176.094 0.029 0.000 1.112 243 V CA -0.244 62.021 62.300 -0.058 0.000 0.917 243 V CB 2.175 33.825 31.823 -0.289 0.000 1.018 243 V HN 1.015 nan 8.190 nan 0.000 0.426 244 E N 4.091 124.311 120.200 0.034 0.000 2.016 244 E HA -0.068 4.285 4.350 0.005 0.000 0.190 244 E C 0.424 177.061 176.600 0.062 0.000 0.985 244 E CA 1.231 57.686 56.400 0.091 0.000 0.802 244 E CB 0.291 30.037 29.700 0.076 0.000 0.762 244 E HN 0.700 nan 8.360 nan 0.000 0.448 245 E N 1.517 121.750 120.200 0.055 0.000 2.437 245 E HA 0.240 4.594 4.350 0.005 0.000 0.238 245 E C -2.540 174.126 176.600 0.111 0.000 0.969 245 E CA -2.844 53.603 56.400 0.078 0.000 0.759 245 E CB 1.271 31.028 29.700 0.094 0.000 1.283 245 E HN 0.066 nan 8.360 nan 0.000 0.416 246 P HA 0.248 nan 4.420 nan 0.000 0.274 246 P C -0.661 176.858 177.300 0.364 0.000 1.231 246 P CA -0.311 62.770 63.100 -0.032 0.000 0.790 246 P CB 0.501 32.091 31.700 -0.184 0.000 0.951 247 F N -1.774 118.450 119.950 0.456 0.000 2.764 247 F HA 0.532 5.062 4.527 0.005 0.000 0.347 247 F C 1.822 177.807 175.800 0.309 0.000 1.151 247 F CA -1.384 56.783 58.000 0.278 0.000 1.021 247 F CB 0.009 39.101 39.000 0.154 0.000 1.438 247 F HN 0.357 nan 8.300 nan 0.000 0.516 248 E N -0.066 120.350 120.200 0.360 0.000 2.136 248 E HA -0.229 4.124 4.350 0.005 0.000 0.202 248 E C 1.473 178.175 176.600 0.170 0.000 1.019 248 E CA 2.743 59.291 56.400 0.247 0.000 0.819 248 E CB -0.211 29.670 29.700 0.302 0.000 0.739 248 E HN 0.642 nan 8.360 nan 0.000 0.458 249 W N 0.232 121.309 121.300 -0.371 0.000 2.350 249 W HA -0.133 4.530 4.660 0.006 0.000 0.289 249 W C 2.151 178.498 176.519 -0.286 0.000 1.215 249 W CA 1.573 58.620 57.345 -0.497 0.000 1.236 249 W CB -0.985 27.866 29.460 -1.014 0.000 1.130 249 W HN 0.382 nan 8.180 nan 0.000 0.541 250 H N -0.939 118.130 119.070 -0.002 0.000 2.389 250 H HA -0.096 4.464 4.556 0.006 0.000 0.299 250 H C 1.958 177.332 175.328 0.076 0.000 1.081 250 H CA 1.998 58.100 56.048 0.089 0.000 1.345 250 H CB -0.206 29.553 29.762 -0.004 0.000 1.393 250 H HN 0.193 nan 8.280 nan 0.000 0.520 251 E N 0.918 121.216 120.200 0.165 0.000 2.077 251 E HA -0.156 4.197 4.350 0.005 0.000 0.193 251 E C 1.911 178.554 176.600 0.072 0.000 0.989 251 E CA 0.981 57.446 56.400 0.109 0.000 0.800 251 E CB 0.012 29.767 29.700 0.091 0.000 0.746 251 E HN 0.438 nan 8.360 nan 0.000 0.452 252 K N 0.500 120.927 120.400 0.045 0.000 2.097 252 K HA -0.156 4.168 4.320 0.005 0.000 0.206 252 K C 2.209 178.799 176.600 -0.017 0.000 1.049 252 K CA 0.801 57.077 56.287 -0.018 0.000 0.933 252 K CB -0.160 32.282 32.500 -0.097 0.000 0.717 252 K HN 0.027 nan 8.250 nan 0.000 0.442 253 L N 0.942 122.194 121.223 0.049 0.000 2.056 253 L HA -0.154 4.190 4.340 0.005 0.000 0.207 253 L C 2.042 179.007 176.870 0.159 0.000 1.078 253 L CA 1.379 56.270 54.840 0.086 0.000 0.749 253 L CB -0.244 41.946 42.059 0.218 0.000 0.901 253 L HN -0.102 nan 8.230 nan 0.000 0.433 254 V N 0.028 120.045 119.914 0.171 0.000 2.295 254 V HA -0.342 3.781 4.120 0.005 0.000 0.246 254 V C 2.629 178.795 176.094 0.120 0.000 1.049 254 V CA 2.201 64.604 62.300 0.172 0.000 1.024 254 V CB -0.755 31.132 31.823 0.108 0.000 0.648 254 V HN 0.551 nan 8.190 nan 0.000 0.447 255 K N 0.172 120.605 120.400 0.055 0.000 2.097 255 K HA -0.276 4.047 4.320 0.005 0.000 0.206 255 K C 2.208 178.800 176.600 -0.013 0.000 1.049 255 K CA 2.114 58.409 56.287 0.014 0.000 0.933 255 K CB -0.170 32.326 32.500 -0.007 0.000 0.717 255 K HN 0.613 nan 8.250 nan 0.000 0.442 256 E N -0.492 119.673 120.200 -0.059 0.000 2.077 256 E HA -0.196 4.157 4.350 0.005 0.000 0.193 256 E C 1.724 178.221 176.600 -0.172 0.000 0.989 256 E CA 1.291 57.592 56.400 -0.165 0.000 0.800 256 E CB -0.123 29.406 29.700 -0.285 0.000 0.746 256 E HN 0.311 nan 8.360 nan 0.000 0.452 257 F N 1.180 121.112 119.950 -0.030 0.000 2.186 257 F HA -0.024 4.506 4.527 0.004 0.000 0.299 257 F C 2.259 178.037 175.800 -0.036 0.000 1.090 257 F CA 1.120 59.102 58.000 -0.029 0.000 1.307 257 F CB -0.076 38.908 39.000 -0.027 0.000 1.019 257 F HN -0.068 nan 8.300 nan 0.000 0.489 258 K N -0.269 120.214 120.400 0.138 0.000 2.148 258 K HA -0.205 4.118 4.320 0.005 0.000 0.204 258 K C 1.711 178.323 176.600 0.019 0.000 1.050 258 K CA 1.403 57.719 56.287 0.049 0.000 0.942 258 K CB -0.421 32.086 32.500 0.011 0.000 0.724 258 K HN 0.163 nan 8.250 nan 0.000 0.446 259 N N 1.409 120.111 118.700 0.003 0.000 2.381 259 N HA -0.149 4.594 4.740 0.005 0.000 0.182 259 N C 1.251 176.755 175.510 -0.010 0.000 1.025 259 N CA 1.054 54.094 53.050 -0.018 0.000 0.888 259 N CB 0.201 38.663 38.487 -0.043 0.000 0.965 259 N HN 0.213 nan 8.380 nan 0.000 0.438 260 Q N -1.464 118.342 119.800 0.010 0.000 2.403 260 Q HA 0.212 4.555 4.340 0.005 0.000 0.203 260 Q C 0.760 176.787 176.000 0.045 0.000 0.932 260 Q CA 0.447 56.265 55.803 0.025 0.000 0.945 260 Q CB 0.507 29.271 28.738 0.044 0.000 1.045 260 Q HN 0.496 nan 8.270 nan 0.000 0.511 261 G N 0.444 109.267 108.800 0.038 0.000 2.194 261 G HA2 -0.282 3.681 3.960 0.005 0.000 0.236 261 G HA3 -0.282 3.681 3.960 0.005 0.000 0.236 261 G C 0.307 175.227 174.900 0.033 0.000 0.987 261 G CA -0.092 45.026 45.100 0.029 0.000 0.635 261 G HN 0.517 nan 8.290 nan 0.000 0.520 262 A N 0.159 123.020 122.820 0.068 0.000 2.366 262 A HA 0.661 4.984 4.320 0.005 0.000 0.249 262 A C 0.536 178.096 177.584 -0.040 0.000 1.084 262 A CA 0.420 52.492 52.037 0.058 0.000 0.794 262 A CB 0.424 19.480 19.000 0.093 0.000 1.034 262 A HN 0.393 nan 8.150 nan 0.000 0.491 263 K N 0.082 120.413 120.400 -0.114 0.000 2.123 263 K HA 0.599 4.922 4.320 0.005 0.000 0.259 263 K C -1.336 175.206 176.600 -0.096 0.000 0.960 263 K CA -0.573 55.583 56.287 -0.217 0.000 0.872 263 K CB 1.928 34.095 32.500 -0.555 0.000 1.079 263 K HN 0.379 nan 8.250 nan 0.000 0.440 264 V N 3.291 123.159 119.914 -0.077 0.000 2.540 264 V HA 0.297 4.420 4.120 0.005 0.000 0.302 264 V C -1.016 175.100 176.094 0.037 0.000 1.035 264 V CA -1.022 61.247 62.300 -0.052 0.000 0.873 264 V CB 1.532 33.330 31.823 -0.042 0.000 0.992 264 V HN 0.536 nan 8.190 nan 0.000 0.428 265 L N 6.536 127.775 121.223 0.026 0.000 2.287 265 L HA 0.739 5.083 4.340 0.005 0.000 0.287 265 L C -0.623 176.259 176.870 0.020 0.000 1.022 265 L CA 0.036 54.926 54.840 0.084 0.000 0.814 265 L CB 1.665 43.725 42.059 0.002 0.000 1.217 265 L HN 0.425 nan 8.230 nan 0.000 0.420 266 V N 6.996 126.937 119.914 0.045 0.000 2.370 266 V HA 0.464 4.587 4.120 0.005 0.000 0.283 266 V C 0.093 176.195 176.094 0.014 0.000 1.023 266 V CA -0.328 61.987 62.300 0.025 0.000 0.857 266 V CB 1.464 33.301 31.823 0.023 0.000 0.985 266 V HN 0.639 nan 8.190 nan 0.000 0.443 267 I N 5.523 126.110 120.570 0.028 0.000 2.355 267 I HA 0.620 4.794 4.170 0.005 0.000 0.288 267 I C 0.226 176.390 176.117 0.078 0.000 0.999 267 I CA 0.153 61.441 61.300 -0.019 0.000 1.163 267 I CB 1.535 39.545 38.000 0.017 0.000 1.316 267 I HN 0.773 nan 8.210 nan 0.000 0.454 268 S N 3.233 118.918 115.700 -0.025 0.000 2.776 268 S HA 0.468 4.941 4.470 0.005 0.000 0.292 268 S C -0.533 174.069 174.600 0.003 0.000 1.187 268 S CA -0.940 57.300 58.200 0.066 0.000 0.834 268 S CB 1.725 64.944 63.200 0.032 0.000 1.199 268 S HN 0.580 nan 8.310 nan 0.000 0.514 269 N N 0.387 119.127 118.700 0.065 0.000 2.401 269 N HA 0.388 5.131 4.740 0.005 0.000 0.264 269 N C -0.891 174.641 175.510 0.038 0.000 1.238 269 N CA -0.177 52.899 53.050 0.044 0.000 0.889 269 N CB 1.294 39.835 38.487 0.090 0.000 1.196 269 N HN 0.557 nan 8.380 nan 0.000 0.511 270 S N 0.383 116.099 115.700 0.027 0.000 2.542 270 S HA 0.464 4.937 4.470 0.005 0.000 0.293 270 S C -2.155 172.456 174.600 0.019 0.000 1.089 270 S CA -1.666 56.550 58.200 0.027 0.000 0.961 270 S CB 1.413 64.631 63.200 0.030 0.000 1.062 270 S HN -0.024 nan 8.310 nan 0.000 0.483 271 P HA 0.095 nan 4.420 nan 0.000 0.255 271 P C -0.275 177.036 177.300 0.020 0.000 1.248 271 P CA 0.057 63.167 63.100 0.018 0.000 0.807 271 P CB 0.091 31.801 31.700 0.017 0.000 1.150 272 Q N 1.174 120.990 119.800 0.026 0.000 2.330 272 Q HA 0.066 4.409 4.340 0.005 0.000 0.279 272 Q C 0.014 176.030 176.000 0.027 0.000 1.024 272 Q CA 0.268 56.090 55.803 0.031 0.000 0.900 272 Q CB 0.196 28.960 28.738 0.044 0.000 1.221 272 Q HN 0.009 nan 8.270 nan 0.000 0.396 273 D N 2.946 123.362 120.400 0.026 0.000 2.396 273 D HA 0.126 4.769 4.640 0.005 0.000 0.225 273 D C -0.065 176.253 176.300 0.030 0.000 1.121 273 D CA -0.128 53.885 54.000 0.021 0.000 0.853 273 D CB 0.591 41.399 40.800 0.014 0.000 1.043 273 D HN 0.484 nan 8.370 nan 0.000 0.500 274 L N 2.932 124.175 121.223 0.033 0.000 2.607 274 L HA 0.323 4.666 4.340 0.005 0.000 0.228 274 L C 1.591 178.482 176.870 0.036 0.000 1.123 274 L CA 0.186 55.054 54.840 0.047 0.000 0.890 274 L CB 0.028 42.125 42.059 0.064 0.000 1.103 274 L HN 0.727 nan 8.230 nan 0.000 0.468 275 G N 0.137 108.946 108.800 0.016 0.000 2.159 275 G HA2 -0.212 3.752 3.960 0.005 0.000 0.227 275 G HA3 -0.212 3.752 3.960 0.005 0.000 0.227 275 G C 0.293 175.182 174.900 -0.018 0.000 0.986 275 G CA 0.021 45.120 45.100 -0.001 0.000 0.651 275 G HN 0.425 nan 8.290 nan 0.000 0.523 276 Q N 0.544 120.336 119.800 -0.012 0.000 2.454 276 Q HA 0.243 4.586 4.340 0.005 0.000 0.247 276 Q C 0.191 176.135 176.000 -0.094 0.000 1.028 276 Q CA 0.613 56.398 55.803 -0.031 0.000 0.910 276 Q CB 1.010 29.750 28.738 0.005 0.000 1.276 276 Q HN 0.311 nan 8.270 nan 0.000 0.489 277 D N 0.180 120.472 120.400 -0.181 0.000 2.216 277 D HA 0.022 4.665 4.640 0.005 0.000 0.208 277 D C -0.186 175.779 176.300 -0.558 0.000 0.960 277 D CA 1.172 54.914 54.000 -0.430 0.000 0.861 277 D CB 0.242 40.660 40.800 -0.637 0.000 0.985 277 D HN 0.449 nan 8.370 nan 0.000 0.493 278 Y N -0.273 120.035 120.300 0.013 0.000 2.462 278 Y HA 0.424 4.977 4.550 0.005 0.000 0.346 278 Y C -0.104 175.866 175.900 0.118 0.000 0.976 278 Y CA -0.927 57.238 58.100 0.108 0.000 1.044 278 Y CB 2.336 40.808 38.460 0.019 0.000 1.230 278 Y HN -0.364 nan 8.280 nan 0.000 0.455 279 S N 3.190 119.101 115.700 0.353 0.000 2.575 279 S HA 0.756 5.229 4.470 0.005 0.000 0.278 279 S C -1.515 173.127 174.600 0.071 0.000 1.139 279 S CA -0.470 57.820 58.200 0.150 0.000 0.954 279 S CB 0.416 63.658 63.200 0.070 0.000 1.054 279 S HN 0.569 nan 8.310 nan 0.000 0.483 280 I N 3.794 124.322 120.570 -0.071 0.000 2.468 280 I HA 0.373 4.547 4.170 0.005 0.000 0.284 280 I C -0.478 175.458 176.117 -0.301 0.000 1.038 280 I CA -0.429 60.637 61.300 -0.390 0.000 1.083 280 I CB 1.940 39.579 38.000 -0.601 0.000 1.223 280 I HN 0.571 nan 8.210 nan 0.000 0.443 281 E N 7.068 127.176 120.200 -0.153 0.000 2.156 281 E HA 0.585 4.938 4.350 0.005 0.000 0.279 281 E C -1.055 175.514 176.600 -0.050 0.000 0.965 281 E CA -0.574 55.786 56.400 -0.066 0.000 0.789 281 E CB 2.148 31.860 29.700 0.019 0.000 1.098 281 E HN 0.430 nan 8.360 nan 0.000 0.397 282 L N 3.915 125.057 121.223 -0.136 0.000 2.330 282 L HA 0.498 4.841 4.340 0.005 0.000 0.271 282 L C -2.282 174.560 176.870 -0.046 0.000 1.013 282 L CA -2.601 52.166 54.840 -0.123 0.000 0.816 282 L CB 1.220 43.077 42.059 -0.337 0.000 1.287 282 L HN 0.269 nan 8.230 nan 0.000 0.435 283 P HA 0.083 nan 4.420 nan 0.000 0.267 283 P C -0.897 176.420 177.300 0.029 0.000 1.205 283 P CA -0.164 62.944 63.100 0.012 0.000 0.765 283 P CB 0.442 32.150 31.700 0.014 0.000 0.828 284 R N 3.668 124.193 120.500 0.042 0.000 2.340 284 R HA 0.421 4.764 4.340 0.005 0.000 0.300 284 R C -0.406 175.935 176.300 0.068 0.000 1.069 284 R CA -0.201 55.938 56.100 0.066 0.000 0.984 284 R CB 0.041 30.378 30.300 0.062 0.000 1.003 284 R HN 0.471 nan 8.270 nan 0.000 0.459 285 L N 1.246 122.522 121.223 0.088 0.000 2.211 285 L HA 0.413 4.756 4.340 0.005 0.000 0.259 285 L C 0.202 177.129 176.870 0.096 0.000 1.031 285 L CA -1.192 53.701 54.840 0.087 0.000 0.877 285 L CB 1.442 43.561 42.059 0.099 0.000 1.457 285 L HN 0.560 nan 8.230 nan 0.000 0.466 286 S N 0.043 115.803 115.700 0.099 0.000 2.573 286 S HA -0.080 4.394 4.470 0.005 0.000 0.297 286 S C 1.112 175.781 174.600 0.115 0.000 1.280 286 S CA 0.119 58.381 58.200 0.104 0.000 1.061 286 S CB 0.352 63.620 63.200 0.112 0.000 0.812 286 S HN 0.659 nan 8.310 nan 0.000 0.500 287 K N 2.756 123.216 120.400 0.100 0.000 2.077 287 K HA -0.239 4.084 4.320 0.005 0.000 0.213 287 K C 1.458 178.118 176.600 0.100 0.000 1.051 287 K CA 2.423 58.762 56.287 0.087 0.000 0.929 287 K CB -0.327 32.209 32.500 0.061 0.000 0.715 287 K HN 0.882 nan 8.250 nan 0.000 0.451 288 D N -0.291 120.180 120.400 0.118 0.000 2.178 288 D HA -0.140 4.504 4.640 0.005 0.000 0.202 288 D C 1.528 177.985 176.300 0.261 0.000 0.974 288 D CA 1.425 55.517 54.000 0.154 0.000 0.841 288 D CB -0.287 40.616 40.800 0.172 0.000 0.953 288 D HN 0.297 nan 8.370 nan 0.000 0.478 289 A N -0.052 122.906 122.820 0.231 0.000 2.132 289 A HA 0.029 4.352 4.320 0.005 0.000 0.213 289 A C 1.944 179.681 177.584 0.255 0.000 1.154 289 A CA 0.636 52.845 52.037 0.287 0.000 0.753 289 A CB -0.821 18.319 19.000 0.233 0.000 0.826 289 A HN 0.203 nan 8.150 nan 0.000 0.469 290 N N 0.761 119.579 118.700 0.197 0.000 2.184 290 N HA -0.118 4.625 4.740 0.005 0.000 0.190 290 N C -1.278 174.375 175.510 0.238 0.000 1.011 290 N CA 1.915 55.080 53.050 0.192 0.000 0.867 290 N CB -0.537 38.043 38.487 0.155 0.000 0.993 290 N HN 0.307 nan 8.380 nan 0.000 0.433 291 P HA 0.007 nan 4.420 nan 0.000 0.225 291 P C 1.160 178.581 177.300 0.201 0.000 1.156 291 P CA 0.666 63.805 63.100 0.065 0.000 0.787 291 P CB 0.120 31.752 31.700 -0.115 0.000 0.802 292 I N 0.375 121.078 120.570 0.223 0.000 2.113 292 I HA -0.227 3.946 4.170 0.005 0.000 0.242 292 I C -0.595 175.616 176.117 0.157 0.000 1.064 292 I CA 2.116 63.539 61.300 0.205 0.000 1.320 292 I CB -1.898 36.231 38.000 0.215 0.000 1.028 292 I HN 0.035 nan 8.210 nan 0.000 0.406 293 P HA -0.145 nan 4.420 nan 0.000 0.225 293 P C 1.052 178.346 177.300 -0.010 0.000 1.148 293 P CA 1.277 64.400 63.100 0.038 0.000 0.779 293 P CB -0.082 31.605 31.700 -0.021 0.000 0.780 294 Y N -1.231 119.050 120.300 -0.031 0.000 2.314 294 Y HA -0.089 4.465 4.550 0.006 0.000 0.293 294 Y C 2.228 178.073 175.900 -0.092 0.000 1.129 294 Y CA 0.644 58.706 58.100 -0.064 0.000 1.201 294 Y CB -0.923 37.491 38.460 -0.077 0.000 0.999 294 Y HN -0.141 nan 8.280 nan 0.000 0.541 295 L N 0.818 122.077 121.223 0.060 0.000 1.989 295 L HA -0.159 4.184 4.340 0.005 0.000 0.211 295 L C -0.258 176.582 176.870 -0.050 0.000 1.071 295 L CA 2.035 56.840 54.840 -0.058 0.000 0.749 295 L CB -2.603 39.418 42.059 -0.064 0.000 0.890 295 L HN 0.168 nan 8.230 nan 0.000 0.431 296 P HA -0.154 nan 4.420 nan 0.000 0.218 296 P C 1.974 179.275 177.300 0.001 0.000 1.149 296 P CA 1.184 64.280 63.100 -0.007 0.000 0.817 296 P CB 0.030 31.736 31.700 0.010 0.000 0.785 297 I N 0.498 121.062 120.570 -0.010 0.000 2.142 297 I HA -0.153 4.020 4.170 0.005 0.000 0.240 297 I C 2.673 178.800 176.117 0.016 0.000 1.078 297 I CA 1.557 62.853 61.300 -0.007 0.000 1.343 297 I CB -1.734 36.220 38.000 -0.076 0.000 1.046 297 I HN -0.069 nan 8.210 nan 0.000 0.405 298 V N -0.985 118.922 119.914 -0.012 0.000 2.626 298 V HA -0.199 3.924 4.120 0.005 0.000 0.252 298 V C 2.204 178.274 176.094 -0.040 0.000 1.067 298 V CA 1.185 63.468 62.300 -0.028 0.000 1.081 298 V CB -1.088 30.620 31.823 -0.191 0.000 0.686 298 V HN 0.389 nan 8.190 nan 0.000 0.468 299 Q N 0.293 120.062 119.800 -0.052 0.000 2.079 299 Q HA 0.024 4.367 4.340 0.005 0.000 0.200 299 Q C 2.327 178.349 176.000 0.037 0.000 0.974 299 Q CA 1.952 57.733 55.803 -0.037 0.000 0.840 299 Q CB -0.291 28.413 28.738 -0.057 0.000 0.898 299 Q HN 0.606 nan 8.270 nan 0.000 0.430 300 L N 0.153 121.417 121.223 0.068 0.000 2.046 300 L HA -0.190 4.153 4.340 0.005 0.000 0.208 300 L C 2.325 179.350 176.870 0.258 0.000 1.077 300 L CA 0.486 55.431 54.840 0.174 0.000 0.747 300 L CB -0.368 41.814 42.059 0.204 0.000 0.896 300 L HN 0.275 nan 8.230 nan 0.000 0.432 301 L N -0.676 120.649 121.223 0.170 0.000 2.046 301 L HA -0.186 4.157 4.340 0.005 0.000 0.208 301 L C 2.556 179.509 176.870 0.138 0.000 1.077 301 L CA 1.834 56.769 54.840 0.158 0.000 0.747 301 L CB -0.486 41.648 42.059 0.124 0.000 0.896 301 L HN 0.082 nan 8.230 nan 0.000 0.432 302 S N -1.591 114.172 115.700 0.105 0.000 2.383 302 S HA -0.207 4.267 4.470 0.005 0.000 0.227 302 S C 1.818 176.417 174.600 -0.003 0.000 1.026 302 S CA 1.330 59.559 58.200 0.047 0.000 0.981 302 S CB -0.652 62.567 63.200 0.033 0.000 0.818 302 S HN 0.639 nan 8.310 nan 0.000 0.472 303 Y N 1.157 121.398 120.300 -0.098 0.000 2.114 303 Y HA -0.206 4.347 4.550 0.005 0.000 0.284 303 Y C 1.960 177.696 175.900 -0.274 0.000 1.143 303 Y CA 1.417 59.387 58.100 -0.216 0.000 1.135 303 Y CB -0.598 37.670 38.460 -0.320 0.000 0.980 303 Y HN 0.204 nan 8.280 nan 0.000 0.499 304 Y N 0.209 120.461 120.300 -0.081 0.000 2.293 304 Y HA -0.121 4.432 4.550 0.005 0.000 0.291 304 Y C 2.432 178.187 175.900 -0.242 0.000 1.137 304 Y CA 1.711 59.704 58.100 -0.179 0.000 1.202 304 Y CB -0.446 38.002 38.460 -0.020 0.000 0.990 304 Y HN 0.076 nan 8.280 nan 0.000 0.537 305 K N 0.638 120.975 120.400 -0.105 0.000 2.097 305 K HA -0.059 4.264 4.320 0.005 0.000 0.205 305 K C 2.140 178.555 176.600 -0.308 0.000 1.050 305 K CA 1.244 57.370 56.287 -0.268 0.000 0.938 305 K CB -0.525 31.754 32.500 -0.367 0.000 0.718 305 K HN 0.155 nan 8.250 nan 0.000 0.442 306 A N 0.117 122.759 122.820 -0.296 0.000 1.877 306 A HA -0.105 4.218 4.320 0.005 0.000 0.216 306 A C 2.298 179.706 177.584 -0.294 0.000 1.186 306 A CA 1.883 53.754 52.037 -0.277 0.000 0.620 306 A CB -0.857 17.980 19.000 -0.272 0.000 0.822 306 A HN 0.109 nan 8.150 nan 0.000 0.443 307 V N 1.129 120.798 119.914 -0.408 0.000 2.407 307 V HA -0.237 3.886 4.120 0.005 0.000 0.248 307 V C 2.909 178.888 176.094 -0.191 0.000 1.055 307 V CA 2.300 64.400 62.300 -0.333 0.000 1.049 307 V CB -0.913 30.659 31.823 -0.419 0.000 0.662 307 V HN 0.828 nan 8.190 nan 0.000 0.455 308 S N 0.360 115.954 115.700 -0.176 0.000 2.474 308 S HA -0.139 4.334 4.470 0.005 0.000 0.235 308 S C 1.744 176.260 174.600 -0.140 0.000 0.997 308 S CA 0.980 59.095 58.200 -0.142 0.000 0.949 308 S CB -0.358 62.742 63.200 -0.166 0.000 0.766 308 S HN 0.652 nan 8.310 nan 0.000 0.517 309 R N 0.288 120.697 120.500 -0.151 0.000 2.468 309 R HA 0.348 4.691 4.340 0.005 0.000 0.280 309 R C 1.302 177.546 176.300 -0.094 0.000 0.963 309 R CA 0.330 56.363 56.100 -0.112 0.000 1.083 309 R CB 0.157 30.396 30.300 -0.102 0.000 1.200 309 R HN 0.487 nan 8.270 nan 0.000 0.541 310 G N 1.396 110.133 108.800 -0.105 0.000 2.179 310 G HA2 -0.290 3.674 3.960 0.005 0.000 0.257 310 G HA3 -0.290 3.674 3.960 0.005 0.000 0.257 310 G C 0.065 174.908 174.900 -0.094 0.000 1.010 310 G CA 0.170 45.216 45.100 -0.090 0.000 0.736 310 G HN 0.182 nan 8.290 nan 0.000 0.513 311 L N -0.489 120.665 121.223 -0.117 0.000 2.399 311 L HA 0.524 4.868 4.340 0.005 0.000 0.265 311 L C 0.488 177.285 176.870 -0.122 0.000 1.089 311 L CA -1.154 53.620 54.840 -0.110 0.000 0.802 311 L CB 1.161 43.157 42.059 -0.105 0.000 1.180 311 L HN 0.133 nan 8.230 nan 0.000 0.454 312 N N 2.089 120.733 118.700 -0.093 0.000 2.546 312 N HA 0.246 4.989 4.740 0.005 0.000 0.238 312 N C -1.772 173.704 175.510 -0.057 0.000 0.984 312 N CA -2.176 50.831 53.050 -0.072 0.000 0.935 312 N CB 1.194 39.651 38.487 -0.051 0.000 1.122 312 N HN 0.237 nan 8.380 nan 0.000 0.510 313 P HA -0.066 nan 4.420 nan 0.000 0.222 313 P C 0.096 177.405 177.300 0.015 0.000 1.147 313 P CA 0.874 63.968 63.100 -0.011 0.000 0.790 313 P CB 0.590 32.309 31.700 0.032 0.000 0.780 314 D N 0.149 120.560 120.400 0.017 0.000 2.144 314 D HA -0.080 4.563 4.640 0.005 0.000 0.200 314 D C 0.296 176.597 176.300 0.002 0.000 0.978 314 D CA 1.283 55.291 54.000 0.013 0.000 0.833 314 D CB -0.509 40.297 40.800 0.010 0.000 0.961 314 D HN 0.240 nan 8.370 nan 0.000 0.470 315 N N -0.090 118.604 118.700 -0.011 0.000 2.750 315 N HA 0.264 5.007 4.740 0.005 0.000 0.253 315 N C -2.747 172.742 175.510 -0.034 0.000 1.408 315 N CA -0.930 52.110 53.050 -0.016 0.000 0.780 315 N CB 1.998 40.475 38.487 -0.017 0.000 1.191 315 N HN -0.100 nan 8.380 nan 0.000 0.511 316 P HA 0.028 nan 4.420 nan 0.000 0.269 316 P C -0.243 177.005 177.300 -0.086 0.000 1.209 316 P CA -0.257 62.813 63.100 -0.050 0.000 0.776 316 P CB 0.535 32.226 31.700 -0.015 0.000 0.876 317 R N 2.273 122.660 120.500 -0.188 0.000 2.697 317 R HA 0.027 4.370 4.340 0.005 0.000 0.265 317 R C -0.349 175.792 176.300 -0.265 0.000 1.009 317 R CA -0.079 55.791 56.100 -0.382 0.000 1.099 317 R CB -0.600 29.254 30.300 -0.743 0.000 0.965 317 R HN 0.371 nan 8.270 nan 0.000 0.428 318 F N -1.706 118.238 119.950 -0.010 0.000 2.732 318 F HA -0.276 4.254 4.527 0.005 0.000 0.443 318 F C 0.045 175.833 175.800 -0.021 0.000 0.572 318 F CA 0.281 58.271 58.000 -0.016 0.000 1.050 318 F CB -1.697 37.295 39.000 -0.013 0.000 1.665 318 F HN 0.432 nan 8.300 nan 0.000 0.278 319 L N 1.450 122.753 121.223 0.134 0.000 2.357 319 L HA 0.452 4.795 4.340 0.005 0.000 0.273 319 L C 0.440 177.334 176.870 0.040 0.000 1.080 319 L CA -0.497 54.388 54.840 0.075 0.000 0.803 319 L CB 0.877 42.968 42.059 0.054 0.000 1.174 319 L HN -0.127 nan 8.230 nan 0.000 0.443 320 D N 0.989 121.402 120.400 0.020 0.000 2.228 320 D HA 0.143 4.786 4.640 0.005 0.000 0.247 320 D C 0.489 176.796 176.300 0.011 0.000 0.995 320 D CA -0.531 53.472 54.000 0.006 0.000 0.903 320 D CB 2.534 43.323 40.800 -0.018 0.000 1.205 320 D HN 0.408 nan 8.370 nan 0.000 0.459 321 K N 0.153 120.560 120.400 0.012 0.000 2.097 321 K HA -0.012 4.311 4.320 0.005 0.000 0.205 321 K C 0.049 176.662 176.600 0.021 0.000 1.050 321 K CA 0.894 57.191 56.287 0.018 0.000 0.938 321 K CB 0.354 32.865 32.500 0.019 0.000 0.718 321 K HN 0.171 nan 8.250 nan 0.000 0.442 322 V N 1.732 121.655 119.914 0.015 0.000 2.531 322 V HA 0.211 4.334 4.120 0.005 0.000 0.301 322 V C -0.674 175.421 176.094 0.002 0.000 1.034 322 V CA -1.021 61.291 62.300 0.020 0.000 0.865 322 V CB 1.787 33.625 31.823 0.026 0.000 0.995 322 V HN -0.162 nan 8.190 nan 0.000 0.424 323 V N 6.475 126.394 119.914 0.009 0.000 2.427 323 V HA 0.411 4.535 4.120 0.005 0.000 0.268 323 V C 0.439 176.529 176.094 -0.007 0.000 1.046 323 V CA -0.122 62.161 62.300 -0.029 0.000 0.970 323 V CB 0.461 32.289 31.823 0.008 0.000 1.001 323 V HN 0.796 nan 8.190 nan 0.000 0.476 324 R N 2.954 123.401 120.500 -0.090 0.000 2.854 324 R HA 0.606 4.949 4.340 0.005 0.000 0.271 324 R C -1.405 174.811 176.300 -0.141 0.000 0.996 324 R CA -0.604 55.490 56.100 -0.010 0.000 0.961 324 R CB 2.366 32.671 30.300 0.009 0.000 1.182 324 R HN 0.603 nan 8.270 nan 0.000 0.479 325 W N 0.000 121.317 121.300 0.028 0.000 2.388 325 W HA 0.000 4.662 4.660 0.004 0.000 0.303 325 W CA 0.000 57.363 57.345 0.029 0.000 1.226 325 W CB 0.000 29.485 29.460 0.042 0.000 1.126 325 W HN 0.000 nan 8.180 nan 0.000 0.535