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 1p4a_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFRRSGRLVD LTNYLLTHPH ELIPLTFFSE RYESAKSSIS EDLTIIKQTF DATA SEQUENCE EQQGIGTLLT VPGAAGGVKY IPKMKQAEAE EFVQTLGQSL ANPERILPGG DATA SEQUENCE YVYLTDILGK PSVLSKVGKL FASVFAEREI DVVMTVATKG IPLAYAAASY DATA SEQUENCE LNVPVVIVRK DXXXXXXSTV SINYVSGSSN RIQTMSLAKR SMKTGSNVLI DATA SEQUENCE IDDFMKAGGT INGMINLLDE FNANVAGIGV LVEAEGVDER LVDEYMSLLT DATA SEQUENCE LSTINMKEKS IEIQNGNFLR FFKDN 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 0.000 176.453 176.600 -0.245 0.000 0.988 2 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 2 K CB 0.000 32.553 32.500 0.088 0.000 1.064 3 F N 2.234 122.202 119.950 0.030 0.000 2.493 3 F HA 0.471 4.998 4.527 -0.000 0.000 0.329 3 F C 0.345 176.128 175.800 -0.028 0.000 1.126 3 F CA -0.649 57.354 58.000 0.006 0.000 0.937 3 F CB 1.674 40.679 39.000 0.009 0.000 1.146 3 F HN 0.403 nan 8.300 nan 0.000 0.442 4 R N 2.569 123.131 120.500 0.104 0.000 2.707 4 R HA 0.260 4.600 4.340 -0.000 0.000 0.270 4 R C 1.595 177.915 176.300 0.033 0.000 1.083 4 R CA -0.336 55.793 56.100 0.048 0.000 1.182 4 R CB 0.622 30.932 30.300 0.016 0.000 1.084 4 R HN 0.737 nan 8.270 nan 0.000 0.528 5 R N 1.517 122.007 120.500 -0.015 0.000 2.105 5 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 5 R C 1.522 177.774 176.300 -0.081 0.000 1.135 5 R CA 2.217 58.275 56.100 -0.070 0.000 0.967 5 R CB -0.425 29.834 30.300 -0.067 0.000 0.861 5 R HN 0.802 nan 8.270 nan 0.000 0.442 6 S N -0.428 115.247 115.700 -0.042 0.000 2.353 6 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 6 S C 1.860 176.445 174.600 -0.025 0.000 1.035 6 S CA 1.522 59.700 58.200 -0.036 0.000 1.025 6 S CB -0.508 62.682 63.200 -0.017 0.000 0.902 6 S HN 0.686 nan 8.310 nan 0.000 0.440 7 G N 0.903 109.716 108.800 0.023 0.000 2.432 7 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 7 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 7 G C 1.374 176.311 174.900 0.061 0.000 1.135 7 G CA 0.728 45.883 45.100 0.092 0.000 0.767 7 G HN 0.422 nan 8.290 nan 0.000 0.550 8 R N -0.298 120.148 120.500 -0.089 0.000 2.066 8 R HA 0.121 4.461 4.340 -0.000 0.000 0.232 8 R C 2.528 178.568 176.300 -0.433 0.000 1.131 8 R CA 0.814 56.618 56.100 -0.493 0.000 0.955 8 R CB -0.348 29.554 30.300 -0.662 0.000 0.851 8 R HN 0.363 nan 8.270 nan 0.000 0.432 9 L N 0.223 121.288 121.223 -0.263 0.000 2.042 9 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 9 L C 2.342 179.128 176.870 -0.139 0.000 1.076 9 L CA 1.215 55.928 54.840 -0.211 0.000 0.749 9 L CB -0.262 41.710 42.059 -0.145 0.000 0.893 9 L HN 0.141 nan 8.230 nan 0.000 0.432 10 V N -0.266 119.605 119.914 -0.072 0.000 2.270 10 V HA -0.330 3.790 4.120 -0.000 0.000 0.245 10 V C 2.117 178.229 176.094 0.029 0.000 1.043 10 V CA 2.212 64.510 62.300 -0.004 0.000 1.014 10 V CB -0.511 31.329 31.823 0.030 0.000 0.645 10 V HN 0.501 nan 8.190 nan 0.000 0.447 11 D N -0.304 120.122 120.400 0.042 0.000 2.117 11 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 11 D C 2.149 178.533 176.300 0.141 0.000 0.987 11 D CA 1.241 55.323 54.000 0.137 0.000 0.829 11 D CB -0.120 40.806 40.800 0.210 0.000 0.961 11 D HN 0.328 nan 8.370 nan 0.000 0.460 12 L N -0.085 121.122 121.223 -0.027 0.000 2.012 12 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 12 L C 2.409 179.282 176.870 0.005 0.000 1.073 12 L CA 1.586 56.373 54.840 -0.088 0.000 0.748 12 L CB -0.579 41.266 42.059 -0.357 0.000 0.891 12 L HN 0.191 nan 8.230 nan 0.000 0.431 13 T N -0.778 113.758 114.554 -0.029 0.000 2.684 13 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 13 T C 1.563 176.345 174.700 0.136 0.000 1.036 13 T CA 1.924 64.043 62.100 0.031 0.000 1.148 13 T CB -0.403 68.488 68.868 0.038 0.000 0.863 13 T HN 0.361 nan 8.240 nan 0.000 0.436 14 N N 0.042 118.829 118.700 0.144 0.000 2.069 14 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 14 N C 1.665 177.310 175.510 0.225 0.000 1.031 14 N CA 1.343 54.490 53.050 0.162 0.000 0.852 14 N CB -0.405 38.183 38.487 0.168 0.000 1.018 14 N HN 0.473 nan 8.380 nan 0.000 0.423 15 Y N 0.559 120.984 120.300 0.208 0.000 2.181 15 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 15 Y C 1.915 178.046 175.900 0.385 0.000 1.146 15 Y CA 1.476 59.777 58.100 0.336 0.000 1.164 15 Y CB -0.167 38.509 38.460 0.360 0.000 0.982 15 Y HN 0.109 nan 8.280 nan 0.000 0.515 16 L N -0.716 120.754 121.223 0.411 0.000 2.017 16 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 16 L C 2.368 179.366 176.870 0.213 0.000 1.073 16 L CA 1.235 56.279 54.840 0.340 0.000 0.745 16 L CB -0.692 41.504 42.059 0.229 0.000 0.894 16 L HN 0.258 nan 8.230 nan 0.000 0.432 17 L N -0.416 120.848 121.223 0.068 0.000 2.131 17 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 17 L C 2.431 179.340 176.870 0.065 0.000 1.092 17 L CA 1.807 56.642 54.840 -0.008 0.000 0.759 17 L CB -0.801 41.236 42.059 -0.037 0.000 0.903 17 L HN 0.464 nan 8.230 nan 0.000 0.435 18 T N -5.537 109.021 114.554 0.006 0.000 3.107 18 T HA 0.015 4.365 4.350 -0.000 0.000 0.249 18 T C 0.401 174.851 174.700 -0.416 0.000 1.096 18 T CA 0.034 62.026 62.100 -0.179 0.000 1.012 18 T CB -0.255 68.478 68.868 -0.225 0.000 0.977 18 T HN 0.289 nan 8.240 nan 0.000 0.527 19 H N 2.021 121.056 119.070 -0.058 0.000 2.471 19 H HA 0.366 4.921 4.556 -0.000 0.000 0.234 19 H C -2.749 172.651 175.328 0.119 0.000 1.388 19 H CA -1.893 54.124 56.048 -0.052 0.000 1.198 19 H CB 0.515 30.145 29.762 -0.220 0.000 1.714 19 H HN 0.296 nan 8.280 nan 0.000 0.536 20 P HA -0.040 nan 4.420 nan 0.000 0.271 20 P C 0.161 177.570 177.300 0.183 0.000 1.218 20 P CA 0.405 63.637 63.100 0.220 0.000 0.780 20 P CB 0.843 32.662 31.700 0.198 0.000 0.901 21 H N -1.457 117.629 119.070 0.028 0.000 2.820 21 H HA -0.147 4.409 4.556 -0.000 0.000 0.295 21 H C -0.488 174.865 175.328 0.041 0.000 1.187 21 H CA 1.070 57.129 56.048 0.018 0.000 1.144 21 H CB -1.315 28.447 29.762 0.001 0.000 1.354 21 H HN 0.602 nan 8.280 nan 0.000 0.395 22 E N 0.701 120.982 120.200 0.134 0.000 2.210 22 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 22 E C 0.131 176.772 176.600 0.068 0.000 0.883 22 E CA -0.967 55.489 56.400 0.094 0.000 0.761 22 E CB 2.518 32.275 29.700 0.095 0.000 1.156 22 E HN 0.008 nan 8.360 nan 0.000 0.412 23 L N 5.105 126.349 121.223 0.034 0.000 2.433 23 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 23 L C -0.881 175.964 176.870 -0.041 0.000 1.128 23 L CA 0.339 55.189 54.840 0.016 0.000 0.875 23 L CB -0.182 41.882 42.059 0.009 0.000 1.171 23 L HN 0.626 nan 8.230 nan 0.000 0.463 24 I N 7.822 128.365 120.570 -0.045 0.000 2.355 24 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 24 I C -2.129 173.882 176.117 -0.176 0.000 0.999 24 I CA -2.029 59.146 61.300 -0.209 0.000 1.163 24 I CB 1.648 39.484 38.000 -0.274 0.000 1.316 24 I HN 0.467 nan 8.210 nan 0.000 0.454 25 P HA 0.052 nan 4.420 nan 0.000 0.271 25 P C 0.618 177.877 177.300 -0.068 0.000 1.216 25 P CA -0.396 62.658 63.100 -0.078 0.000 0.776 25 P CB 0.853 32.521 31.700 -0.054 0.000 0.881 26 L N 3.352 124.591 121.223 0.028 0.000 2.079 26 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 26 L C 2.243 179.153 176.870 0.066 0.000 1.081 26 L CA 2.531 57.434 54.840 0.105 0.000 0.752 26 L CB -1.635 40.482 42.059 0.098 0.000 0.896 26 L HN 0.471 nan 8.230 nan 0.000 0.433 27 T N -4.047 110.519 114.554 0.019 0.000 2.833 27 T HA -0.273 4.077 4.350 -0.000 0.000 0.269 27 T C 1.883 176.553 174.700 -0.050 0.000 1.054 27 T CA 1.268 63.365 62.100 -0.005 0.000 1.135 27 T CB -1.038 67.825 68.868 -0.007 0.000 0.869 27 T HN 0.284 nan 8.240 nan 0.000 0.466 28 F N 1.379 121.185 119.950 -0.240 0.000 2.095 28 F HA 0.029 4.556 4.527 0.000 0.000 0.298 28 F C 1.837 177.405 175.800 -0.386 0.000 1.104 28 F CA 1.110 58.891 58.000 -0.365 0.000 1.232 28 F CB -0.520 38.152 39.000 -0.547 0.000 0.987 28 F HN 0.168 nan 8.300 nan 0.000 0.475 29 F N -0.785 119.075 119.950 -0.151 0.000 2.186 29 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 29 F C 2.910 178.539 175.800 -0.284 0.000 1.090 29 F CA 0.914 58.728 58.000 -0.310 0.000 1.307 29 F CB -0.872 38.134 39.000 0.010 0.000 1.019 29 F HN 0.037 nan 8.300 nan 0.000 0.489 30 S N 0.271 115.999 115.700 0.046 0.000 2.359 30 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 30 S C 1.871 176.421 174.600 -0.084 0.000 1.035 30 S CA 1.816 60.024 58.200 0.013 0.000 1.018 30 S CB -0.330 62.879 63.200 0.014 0.000 0.876 30 S HN 0.427 nan 8.310 nan 0.000 0.448 31 E N 0.424 120.517 120.200 -0.178 0.000 2.106 31 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 31 E C 2.412 178.823 176.600 -0.314 0.000 0.984 31 E CA 0.817 57.089 56.400 -0.213 0.000 0.806 31 E CB -0.232 29.333 29.700 -0.225 0.000 0.750 31 E HN 0.490 nan 8.360 nan 0.000 0.458 32 R N 0.459 120.616 120.500 -0.572 0.000 2.096 32 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 32 R C 1.259 177.208 176.300 -0.585 0.000 1.127 32 R CA 1.380 57.033 56.100 -0.745 0.000 0.968 32 R CB -0.017 29.535 30.300 -1.247 0.000 0.861 32 R HN 0.274 nan 8.270 nan 0.000 0.440 33 Y N 0.043 120.200 120.300 -0.238 0.000 2.458 33 Y HA 0.232 4.782 4.550 -0.000 0.000 0.256 33 Y C -0.161 175.719 175.900 -0.033 0.000 1.159 33 Y CA -0.404 57.566 58.100 -0.218 0.000 1.261 33 Y CB 0.622 38.890 38.460 -0.320 0.000 1.119 33 Y HN 0.109 nan 8.280 nan 0.000 0.524 34 E N 0.829 121.067 120.200 0.063 0.000 2.360 34 E HA -0.177 4.173 4.350 -0.000 0.000 0.238 34 E C -0.683 175.956 176.600 0.065 0.000 1.186 34 E CA 0.463 56.895 56.400 0.055 0.000 0.719 34 E CB -1.352 28.393 29.700 0.075 0.000 1.236 34 E HN 0.232 nan 8.360 nan 0.000 0.386 35 S N -0.652 115.087 115.700 0.066 0.000 2.599 35 S HA 0.719 5.189 4.470 -0.000 0.000 0.287 35 S C -0.102 174.521 174.600 0.038 0.000 1.105 35 S CA -0.429 57.802 58.200 0.052 0.000 0.899 35 S CB 1.986 65.218 63.200 0.054 0.000 1.100 35 S HN 0.415 nan 8.310 nan 0.000 0.482 36 A N 1.299 124.133 122.820 0.024 0.000 2.445 36 A HA 0.305 4.625 4.320 -0.000 0.000 0.242 36 A C 1.106 178.706 177.584 0.027 0.000 1.075 36 A CA -0.114 51.935 52.037 0.019 0.000 0.777 36 A CB 0.067 19.073 19.000 0.011 0.000 1.013 36 A HN 0.883 nan 8.150 nan 0.000 0.493 37 K N 1.028 121.446 120.400 0.030 0.000 2.097 37 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 37 K C 2.221 178.839 176.600 0.030 0.000 1.049 37 K CA 1.770 58.082 56.287 0.042 0.000 0.933 37 K CB -0.164 32.359 32.500 0.039 0.000 0.717 37 K HN 0.884 nan 8.250 nan 0.000 0.442 38 S N 0.505 116.215 115.700 0.017 0.000 2.402 38 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 38 S C 2.077 176.675 174.600 -0.003 0.000 1.021 38 S CA 1.274 59.479 58.200 0.007 0.000 0.974 38 S CB -0.091 63.112 63.200 0.005 0.000 0.800 38 S HN 0.066 nan 8.310 nan 0.000 0.484 39 S N 1.842 117.538 115.700 -0.006 0.000 2.371 39 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 39 S C 1.757 176.333 174.600 -0.041 0.000 1.029 39 S CA 0.877 59.062 58.200 -0.024 0.000 0.978 39 S CB -0.367 62.819 63.200 -0.024 0.000 0.833 39 S HN 0.378 nan 8.310 nan 0.000 0.466 40 I N 1.973 122.531 120.570 -0.020 0.000 2.286 40 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 40 I C 2.317 178.408 176.117 -0.043 0.000 1.115 40 I CA 1.073 62.352 61.300 -0.034 0.000 1.392 40 I CB -1.662 36.373 38.000 0.058 0.000 1.065 40 I HN 0.175 nan 8.210 nan 0.000 0.418 41 S N 0.312 116.005 115.700 -0.010 0.000 2.382 41 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 41 S C 1.842 176.421 174.600 -0.035 0.000 1.027 41 S CA 1.056 59.251 58.200 -0.009 0.000 0.991 41 S CB -0.132 63.072 63.200 0.007 0.000 0.823 41 S HN 0.509 nan 8.310 nan 0.000 0.469 42 E N 0.794 120.969 120.200 -0.043 0.000 2.072 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 42 E C 1.544 178.095 176.600 -0.081 0.000 0.985 42 E CA 1.240 57.608 56.400 -0.053 0.000 0.801 42 E CB -0.227 29.445 29.700 -0.046 0.000 0.750 42 E HN 0.406 nan 8.360 nan 0.000 0.452 43 D N 0.847 121.181 120.400 -0.110 0.000 2.123 43 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 43 D C 1.980 178.177 176.300 -0.173 0.000 0.992 43 D CA 0.834 54.740 54.000 -0.158 0.000 0.833 43 D CB -0.180 40.489 40.800 -0.219 0.000 0.954 43 D HN 0.108 nan 8.370 nan 0.000 0.455 44 L N 0.163 121.296 121.223 -0.150 0.000 2.141 44 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 44 L C 2.340 179.137 176.870 -0.122 0.000 1.094 44 L CA 0.958 55.709 54.840 -0.148 0.000 0.763 44 L CB -0.439 41.573 42.059 -0.079 0.000 0.908 44 L HN 0.037 nan 8.230 nan 0.000 0.437 45 T N 0.184 114.687 114.554 -0.085 0.000 2.788 45 T HA -0.133 4.216 4.350 -0.000 0.000 0.268 45 T C 1.889 176.542 174.700 -0.079 0.000 1.044 45 T CA 1.314 63.377 62.100 -0.063 0.000 1.139 45 T CB -0.132 68.711 68.868 -0.042 0.000 0.867 45 T HN 0.190 nan 8.240 nan 0.000 0.454 46 I N 0.357 120.867 120.570 -0.100 0.000 2.202 46 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 46 I C 2.161 178.188 176.117 -0.150 0.000 1.091 46 I CA 1.191 62.430 61.300 -0.102 0.000 1.368 46 I CB -0.336 37.603 38.000 -0.101 0.000 1.058 46 I HN 0.202 nan 8.210 nan 0.000 0.410 47 I N 0.758 121.180 120.570 -0.246 0.000 2.179 47 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 47 I C 2.652 178.505 176.117 -0.441 0.000 1.088 47 I CA 1.470 62.495 61.300 -0.459 0.000 1.357 47 I CB -0.418 37.199 38.000 -0.638 0.000 1.051 47 I HN 0.199 nan 8.210 nan 0.000 0.409 48 K N 0.951 121.204 120.400 -0.245 0.000 2.032 48 K HA -0.267 4.052 4.320 -0.000 0.000 0.209 48 K C 2.106 178.717 176.600 0.019 0.000 1.048 48 K CA 1.796 58.041 56.287 -0.071 0.000 0.927 48 K CB -0.102 32.386 32.500 -0.019 0.000 0.712 48 K HN 0.403 nan 8.250 nan 0.000 0.441 49 Q N -0.400 119.394 119.800 -0.009 0.000 2.079 49 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 49 Q C 2.091 178.125 176.000 0.055 0.000 0.974 49 Q CA 1.912 57.729 55.803 0.024 0.000 0.840 49 Q CB -0.045 28.694 28.738 0.003 0.000 0.898 49 Q HN 0.376 nan 8.270 nan 0.000 0.430 50 T N 0.891 115.470 114.554 0.042 0.000 2.777 50 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 50 T C 1.404 176.250 174.700 0.243 0.000 1.040 50 T CA 0.887 63.048 62.100 0.101 0.000 1.141 50 T CB -0.240 68.668 68.868 0.066 0.000 0.868 50 T HN 0.122 nan 8.240 nan 0.000 0.444 51 F N 1.681 121.640 119.950 0.014 0.000 2.161 51 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 51 F C 2.409 178.245 175.800 0.058 0.000 1.089 51 F CA 0.654 58.676 58.000 0.038 0.000 1.282 51 F CB -0.821 38.214 39.000 0.059 0.000 1.010 51 F HN 0.268 nan 8.300 nan 0.000 0.485 52 E N -0.478 119.867 120.200 0.242 0.000 2.046 52 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 52 E C 2.224 178.884 176.600 0.101 0.000 0.982 52 E CA 1.015 57.502 56.400 0.145 0.000 0.800 52 E CB -0.280 29.488 29.700 0.114 0.000 0.756 52 E HN 0.400 nan 8.360 nan 0.000 0.449 53 Q N 0.175 120.031 119.800 0.093 0.000 2.170 53 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 53 Q C 1.376 177.411 176.000 0.059 0.000 0.976 53 Q CA 1.033 56.875 55.803 0.065 0.000 0.858 53 Q CB 0.253 29.025 28.738 0.055 0.000 0.907 53 Q HN 0.155 nan 8.270 nan 0.000 0.433 54 Q N -0.843 119.001 119.800 0.073 0.000 2.360 54 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 54 Q C 0.676 176.693 176.000 0.028 0.000 0.915 54 Q CA 0.731 56.564 55.803 0.050 0.000 0.943 54 Q CB 0.933 29.706 28.738 0.059 0.000 1.064 54 Q HN 0.575 nan 8.270 nan 0.000 0.511 55 G N 1.522 110.345 108.800 0.038 0.000 2.221 55 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 55 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 55 G C 0.752 175.645 174.900 -0.011 0.000 1.041 55 G CA 0.623 45.736 45.100 0.022 0.000 0.807 55 G HN 0.430 nan 8.290 nan 0.000 0.502 56 I N -0.293 120.257 120.570 -0.034 0.000 2.429 56 I HA 0.421 4.590 4.170 -0.000 0.000 0.247 56 I C 1.775 177.864 176.117 -0.046 0.000 1.099 56 I CA 1.532 62.743 61.300 -0.148 0.000 1.422 56 I CB 0.046 37.766 38.000 -0.466 0.000 1.112 56 I HN 0.669 nan 8.210 nan 0.000 0.430 57 G N -0.532 108.306 108.800 0.063 0.000 2.344 57 G HA2 0.163 4.123 3.960 -0.000 0.000 0.282 57 G HA3 0.163 4.123 3.960 -0.000 0.000 0.282 57 G C -1.198 173.856 174.900 0.257 0.000 1.281 57 G CA -0.608 44.583 45.100 0.153 0.000 0.877 57 G HN -0.153 nan 8.290 nan 0.000 0.494 58 T N 0.765 115.435 114.554 0.194 0.000 2.779 58 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 58 T C -0.799 174.070 174.700 0.282 0.000 0.987 58 T CA -0.209 62.003 62.100 0.188 0.000 0.966 58 T CB 1.454 70.359 68.868 0.061 0.000 0.933 58 T HN 0.555 nan 8.240 nan 0.000 0.442 59 L N 5.108 126.504 121.223 0.288 0.000 2.264 59 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 59 L C -0.957 175.995 176.870 0.136 0.000 1.039 59 L CA -0.731 54.260 54.840 0.251 0.000 0.829 59 L CB 0.481 42.642 42.059 0.171 0.000 1.211 59 L HN 0.463 nan 8.230 nan 0.000 0.427 60 L N 4.440 125.731 121.223 0.114 0.000 2.292 60 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 60 L C 0.196 177.111 176.870 0.074 0.000 1.065 60 L CA 0.455 55.339 54.840 0.072 0.000 0.806 60 L CB 1.405 43.491 42.059 0.045 0.000 1.175 60 L HN 0.584 nan 8.230 nan 0.000 0.431 61 T N 4.319 118.908 114.554 0.059 0.000 2.767 61 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 61 T C -0.540 174.187 174.700 0.045 0.000 0.963 61 T CA -0.281 61.852 62.100 0.055 0.000 1.019 61 T CB 0.800 69.695 68.868 0.045 0.000 0.923 61 T HN 0.296 nan 8.240 nan 0.000 0.468 62 V N 8.383 128.325 119.914 0.046 0.000 2.328 62 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 62 V C -1.779 174.335 176.094 0.032 0.000 1.021 62 V CA -1.816 60.506 62.300 0.036 0.000 0.838 62 V CB 1.200 33.043 31.823 0.034 0.000 0.999 62 V HN 0.733 nan 8.190 nan 0.000 0.447 63 P HA 0.546 nan 4.420 nan 0.000 0.274 63 P C 0.124 177.436 177.300 0.021 0.000 1.246 63 P CA 0.404 63.519 63.100 0.024 0.000 0.795 63 P CB 1.329 33.041 31.700 0.020 0.000 1.006 64 G N -0.746 108.065 108.800 0.019 0.000 2.459 64 G HA2 0.158 4.118 3.960 -0.000 0.000 0.685 64 G HA3 0.158 4.118 3.960 -0.000 0.000 0.685 64 G C 0.598 175.508 174.900 0.016 0.000 1.303 64 G CA -0.119 44.990 45.100 0.016 0.000 0.907 64 G HN 0.460 nan 8.290 nan 0.000 0.632 65 A N -0.212 122.616 122.820 0.013 0.000 1.978 65 A HA 0.368 4.687 4.320 -0.000 0.000 0.220 65 A C 2.372 179.962 177.584 0.011 0.000 1.170 65 A CA 2.800 54.843 52.037 0.011 0.000 0.636 65 A CB -0.344 18.661 19.000 0.009 0.000 0.810 65 A HN 2.440 nan 8.150 nan 0.000 0.448 66 A N -0.683 122.143 122.820 0.009 0.000 2.545 66 A HA 0.556 4.876 4.320 -0.000 0.000 0.277 66 A C 1.063 178.652 177.584 0.008 0.000 1.301 66 A CA 0.460 52.501 52.037 0.006 0.000 0.935 66 A CB -0.703 18.299 19.000 0.004 0.000 1.093 66 A HN 0.636 nan 8.150 nan 0.000 0.519 67 G N -1.530 107.279 108.800 0.015 0.000 2.531 67 G HA2 0.621 4.581 3.960 -0.000 0.000 0.281 67 G HA3 0.621 4.581 3.960 -0.000 0.000 0.281 67 G C 0.317 175.233 174.900 0.027 0.000 1.382 67 G CA 0.006 45.119 45.100 0.021 0.000 1.045 67 G HN 1.157 nan 8.290 nan 0.000 0.533 68 G N -2.502 106.323 108.800 0.043 0.000 2.498 68 G HA2 0.573 4.533 3.960 -0.000 0.000 0.181 68 G HA3 0.573 4.533 3.960 -0.000 0.000 0.181 68 G C -1.106 173.848 174.900 0.090 0.000 1.169 68 G CA 0.469 45.610 45.100 0.067 0.000 0.992 68 G HN 1.775 nan 8.290 nan 0.000 0.490 69 V N -2.233 117.756 119.914 0.126 0.000 3.040 69 V HA 0.932 5.052 4.120 -0.000 0.000 0.312 69 V C -0.744 175.438 176.094 0.148 0.000 1.115 69 V CA -1.024 61.365 62.300 0.147 0.000 0.998 69 V CB 2.006 33.951 31.823 0.203 0.000 1.042 69 V HN 0.970 nan 8.190 nan 0.000 0.433 70 K N 1.755 122.238 120.400 0.140 0.000 2.541 70 K HA 0.433 4.753 4.320 -0.000 0.000 0.250 70 K C -2.133 174.562 176.600 0.158 0.000 0.950 70 K CA -0.642 55.720 56.287 0.125 0.000 0.805 70 K CB 2.161 34.692 32.500 0.052 0.000 1.166 70 K HN 0.911 nan 8.250 nan 0.000 0.430 71 Y N 6.259 126.613 120.300 0.090 0.000 2.336 71 Y HA 0.348 4.898 4.550 -0.000 0.000 0.335 71 Y C -0.809 175.061 175.900 -0.049 0.000 1.046 71 Y CA -0.838 57.328 58.100 0.111 0.000 1.198 71 Y CB 0.636 39.238 38.460 0.236 0.000 1.182 71 Y HN 0.351 nan 8.280 nan 0.000 0.502 72 I N 9.464 129.622 120.570 -0.686 0.000 2.390 72 I HA 0.292 4.462 4.170 -0.000 0.000 0.283 72 I C -2.594 173.042 176.117 -0.802 0.000 1.016 72 I CA -2.523 58.294 61.300 -0.804 0.000 1.151 72 I CB 1.221 38.967 38.000 -0.422 0.000 1.293 72 I HN 0.511 nan 8.210 nan 0.000 0.458 73 P HA 0.136 nan 4.420 nan 0.000 0.264 73 P C -0.492 176.701 177.300 -0.179 0.000 1.193 73 P CA 0.191 63.081 63.100 -0.350 0.000 0.763 73 P CB 0.658 32.313 31.700 -0.074 0.000 0.810 74 K N 2.784 123.121 120.400 -0.105 0.000 2.502 74 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 74 K C -0.767 175.810 176.600 -0.037 0.000 0.938 74 K CA -0.727 55.522 56.287 -0.062 0.000 0.819 74 K CB 2.820 35.306 32.500 -0.023 0.000 1.333 74 K HN 0.471 nan 8.250 nan 0.000 0.434 75 M N 2.392 121.995 119.600 0.005 0.000 2.311 75 M HA 0.301 4.781 4.480 -0.000 0.000 0.325 75 M C -0.571 175.830 176.300 0.169 0.000 1.061 75 M CA -0.626 54.700 55.300 0.044 0.000 0.957 75 M CB 1.044 33.652 32.600 0.014 0.000 1.646 75 M HN 0.235 nan 8.290 nan 0.000 0.434 76 K N 3.004 123.467 120.400 0.104 0.000 2.355 76 K HA -0.031 4.289 4.320 -0.000 0.000 0.270 76 K C 0.516 177.167 176.600 0.085 0.000 1.003 76 K CA 0.066 56.424 56.287 0.118 0.000 0.957 76 K CB 0.734 33.268 32.500 0.057 0.000 0.939 76 K HN 0.830 nan 8.250 nan 0.000 0.482 77 Q N 1.881 121.719 119.800 0.064 0.000 2.135 77 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 77 Q C 1.704 177.600 176.000 -0.173 0.000 0.981 77 Q CA 1.977 57.643 55.803 -0.227 0.000 0.856 77 Q CB -0.008 28.663 28.738 -0.112 0.000 0.902 77 Q HN 0.718 nan 8.270 nan 0.000 0.425 78 A N 0.894 123.678 122.820 -0.060 0.000 1.902 78 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 78 A C 1.896 179.462 177.584 -0.029 0.000 1.181 78 A CA 1.730 53.745 52.037 -0.036 0.000 0.623 78 A CB -0.713 18.281 19.000 -0.011 0.000 0.818 78 A HN 0.639 nan 8.150 nan 0.000 0.443 79 E N -0.263 119.923 120.200 -0.024 0.000 2.106 79 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 79 E C 2.115 178.709 176.600 -0.010 0.000 0.984 79 E CA 0.898 57.291 56.400 -0.011 0.000 0.806 79 E CB -0.240 29.448 29.700 -0.019 0.000 0.750 79 E HN 0.532 nan 8.360 nan 0.000 0.458 80 A N 1.197 123.974 122.820 -0.073 0.000 1.902 80 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 80 A C 1.936 179.465 177.584 -0.092 0.000 1.181 80 A CA 1.659 53.627 52.037 -0.114 0.000 0.623 80 A CB -0.503 18.305 19.000 -0.319 0.000 0.818 80 A HN 0.321 nan 8.150 nan 0.000 0.443 81 E N -0.730 119.460 120.200 -0.017 0.000 2.051 81 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 81 E C 2.097 178.711 176.600 0.024 0.000 0.991 81 E CA 1.348 57.804 56.400 0.093 0.000 0.799 81 E CB -0.155 29.580 29.700 0.057 0.000 0.748 81 E HN 0.810 nan 8.360 nan 0.000 0.449 82 E N 0.250 120.456 120.200 0.011 0.000 2.051 82 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 82 E C 1.890 178.490 176.600 -0.001 0.000 0.991 82 E CA 1.058 57.462 56.400 0.007 0.000 0.799 82 E CB -0.164 29.548 29.700 0.020 0.000 0.748 82 E HN 0.185 nan 8.360 nan 0.000 0.449 83 F N 0.699 120.580 119.950 -0.115 0.000 2.095 83 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 83 F C 2.005 177.705 175.800 -0.168 0.000 1.104 83 F CA 1.323 59.240 58.000 -0.138 0.000 1.232 83 F CB -0.489 38.413 39.000 -0.162 0.000 0.987 83 F HN -0.093 nan 8.300 nan 0.000 0.475 84 V N 0.639 120.321 119.914 -0.388 0.000 2.407 84 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 84 V C 2.436 178.331 176.094 -0.332 0.000 1.055 84 V CA 2.205 64.209 62.300 -0.493 0.000 1.049 84 V CB -0.860 30.628 31.823 -0.558 0.000 0.662 84 V HN 0.521 nan 8.190 nan 0.000 0.455 85 Q N -0.133 119.552 119.800 -0.191 0.000 2.020 85 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 85 Q C 2.239 178.139 176.000 -0.166 0.000 0.982 85 Q CA 2.630 58.358 55.803 -0.124 0.000 0.838 85 Q CB -0.340 28.362 28.738 -0.060 0.000 0.899 85 Q HN 0.621 nan 8.270 nan 0.000 0.423 86 T N 1.618 116.054 114.554 -0.196 0.000 2.665 86 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 86 T C 1.713 176.258 174.700 -0.258 0.000 1.035 86 T CA 1.433 63.418 62.100 -0.191 0.000 1.151 86 T CB -0.400 68.371 68.868 -0.162 0.000 0.862 86 T HN 0.288 nan 8.240 nan 0.000 0.438 87 L N 1.388 122.342 121.223 -0.448 0.000 2.046 87 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 87 L C 2.615 179.323 176.870 -0.269 0.000 1.077 87 L CA 2.075 56.653 54.840 -0.436 0.000 0.747 87 L CB -1.217 40.411 42.059 -0.717 0.000 0.896 87 L HN 0.294 nan 8.230 nan 0.000 0.432 88 G N -1.427 107.228 108.800 -0.242 0.000 2.442 88 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 88 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 88 G C 1.499 176.330 174.900 -0.115 0.000 1.141 88 G CA 0.898 45.905 45.100 -0.154 0.000 0.763 88 G HN 0.548 nan 8.290 nan 0.000 0.554 89 Q N 0.020 119.752 119.800 -0.113 0.000 2.172 89 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 89 Q C 2.857 178.814 176.000 -0.072 0.000 0.964 89 Q CA 1.190 56.945 55.803 -0.079 0.000 0.855 89 Q CB -0.067 28.629 28.738 -0.070 0.000 0.918 89 Q HN 0.551 nan 8.270 nan 0.000 0.444 90 S N 0.298 115.944 115.700 -0.089 0.000 2.368 90 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 90 S C 1.883 176.449 174.600 -0.057 0.000 1.029 90 S CA 0.508 58.668 58.200 -0.067 0.000 0.988 90 S CB -0.130 63.024 63.200 -0.078 0.000 0.838 90 S HN 0.290 nan 8.310 nan 0.000 0.462 91 L N 1.754 122.927 121.223 -0.082 0.000 2.127 91 L HA 0.042 4.381 4.340 -0.000 0.000 0.211 91 L C 2.746 179.583 176.870 -0.055 0.000 1.089 91 L CA 1.950 56.744 54.840 -0.077 0.000 0.757 91 L CB -1.848 40.143 42.059 -0.114 0.000 0.899 91 L HN 0.551 nan 8.230 nan 0.000 0.434 92 A N -0.917 121.872 122.820 -0.053 0.000 2.167 92 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 92 A C 1.134 178.703 177.584 -0.026 0.000 1.151 92 A CA -0.023 51.989 52.037 -0.041 0.000 0.735 92 A CB -0.593 18.382 19.000 -0.042 0.000 0.802 92 A HN 0.480 nan 8.150 nan 0.000 0.467 93 N N 0.876 119.565 118.700 -0.019 0.000 2.301 93 N HA -0.022 4.718 4.740 -0.000 0.000 0.267 93 N C -1.796 173.716 175.510 0.003 0.000 1.304 93 N CA -0.933 52.114 53.050 -0.006 0.000 0.851 93 N CB 0.941 39.429 38.487 0.002 0.000 1.070 93 N HN 0.022 nan 8.380 nan 0.000 0.483 94 P HA -0.129 nan 4.420 nan 0.000 0.218 94 P C 0.532 177.842 177.300 0.018 0.000 1.148 94 P CA 1.298 64.401 63.100 0.004 0.000 0.822 94 P CB 0.179 31.881 31.700 0.002 0.000 0.784 95 E N -0.501 119.710 120.200 0.017 0.000 2.396 95 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 95 E C 1.671 178.292 176.600 0.035 0.000 1.023 95 E CA 0.610 57.021 56.400 0.017 0.000 0.857 95 E CB -0.373 29.332 29.700 0.008 0.000 0.775 95 E HN 0.361 nan 8.360 nan 0.000 0.525 96 R N 0.286 120.823 120.500 0.061 0.000 2.310 96 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 96 R C 0.480 176.859 176.300 0.132 0.000 0.933 96 R CA -0.040 56.132 56.100 0.120 0.000 1.054 96 R CB 0.169 30.541 30.300 0.121 0.000 0.985 96 R HN 0.090 nan 8.270 nan 0.000 0.489 97 I N 2.197 122.825 120.570 0.096 0.000 2.533 97 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 97 I C -0.243 175.977 176.117 0.172 0.000 1.109 97 I CA 0.075 61.458 61.300 0.138 0.000 1.412 97 I CB 0.602 38.661 38.000 0.097 0.000 1.396 97 I HN -0.086 nan 8.210 nan 0.000 0.543 98 L N 7.977 129.353 121.223 0.255 0.000 2.333 98 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 98 L C -2.476 174.476 176.870 0.137 0.000 1.010 98 L CA -2.099 52.842 54.840 0.168 0.000 0.818 98 L CB 0.987 43.135 42.059 0.149 0.000 1.306 98 L HN 0.312 nan 8.230 nan 0.000 0.430 99 P HA 0.272 nan 4.420 nan 0.000 0.271 99 P C 0.489 177.694 177.300 -0.157 0.000 1.226 99 P CA 0.596 63.646 63.100 -0.083 0.000 0.765 99 P CB 1.028 32.703 31.700 -0.041 0.000 0.835 100 G N 3.218 111.805 108.800 -0.355 0.000 2.669 100 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.250 100 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.250 100 G C 1.222 175.965 174.900 -0.262 0.000 1.247 100 G CA 0.351 45.280 45.100 -0.285 0.000 0.958 100 G HN 0.664 nan 8.290 nan 0.000 0.559 101 G N -1.482 107.276 108.800 -0.070 0.000 2.759 101 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.224 101 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.224 101 G C 1.264 176.272 174.900 0.180 0.000 1.173 101 G CA 3.091 48.214 45.100 0.038 0.000 0.770 101 G HN 1.935 nan 8.290 nan 0.000 0.626 102 Y N -3.481 116.870 120.300 0.085 0.000 2.687 102 Y HA -0.245 4.305 4.550 -0.000 0.000 0.467 102 Y C -0.215 175.754 175.900 0.115 0.000 1.392 102 Y CA 0.242 58.397 58.100 0.091 0.000 2.249 102 Y CB -0.344 38.166 38.460 0.084 0.000 1.151 102 Y HN 0.219 nan 8.280 nan 0.000 0.551 103 V N 1.776 121.885 119.914 0.325 0.000 2.350 103 V HA 0.246 4.366 4.120 -0.000 0.000 0.285 103 V C -0.741 175.487 176.094 0.223 0.000 1.014 103 V CA -0.458 61.976 62.300 0.222 0.000 0.831 103 V CB 0.971 32.884 31.823 0.149 0.000 1.000 103 V HN 0.244 nan 8.190 nan 0.000 0.433 104 Y N 5.301 125.656 120.300 0.093 0.000 2.650 104 Y HA 0.247 4.797 4.550 -0.000 0.000 0.342 104 Y C 0.852 176.781 175.900 0.047 0.000 1.110 104 Y CA 0.039 58.182 58.100 0.072 0.000 1.438 104 Y CB 0.508 39.000 38.460 0.054 0.000 1.181 104 Y HN 0.622 nan 8.280 nan 0.000 0.526 105 L N 4.162 125.177 121.223 -0.348 0.000 2.731 105 L HA 0.023 4.363 4.340 -0.000 0.000 0.240 105 L C 1.682 178.304 176.870 -0.412 0.000 1.120 105 L CA 0.286 54.954 54.840 -0.286 0.000 0.913 105 L CB 0.013 41.987 42.059 -0.142 0.000 1.213 105 L HN 0.586 nan 8.230 nan 0.000 0.515 106 T N 0.234 114.308 114.554 -0.800 0.000 2.720 106 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 106 T C 1.530 176.075 174.700 -0.259 0.000 1.037 106 T CA 1.876 63.669 62.100 -0.512 0.000 1.144 106 T CB -0.240 68.298 68.868 -0.550 0.000 0.864 106 T HN 0.508 nan 8.240 nan 0.000 0.444 107 D N 1.650 121.921 120.400 -0.215 0.000 2.117 107 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 107 D C 1.988 178.274 176.300 -0.023 0.000 0.987 107 D CA 0.802 54.804 54.000 0.003 0.000 0.829 107 D CB -0.552 40.328 40.800 0.134 0.000 0.961 107 D HN 0.245 nan 8.370 nan 0.000 0.460 108 I N 1.204 121.740 120.570 -0.057 0.000 2.208 108 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 108 I C 2.572 178.671 176.117 -0.030 0.000 1.097 108 I CA 0.510 61.786 61.300 -0.040 0.000 1.363 108 I CB -1.122 36.838 38.000 -0.067 0.000 1.051 108 I HN 0.071 nan 8.210 nan 0.000 0.413 109 L N -0.066 121.127 121.223 -0.051 0.000 2.549 109 L HA -0.060 4.280 4.340 -0.000 0.000 0.229 109 L C 1.970 178.839 176.870 -0.001 0.000 1.158 109 L CA 0.864 55.692 54.840 -0.020 0.000 0.842 109 L CB -0.662 41.383 42.059 -0.024 0.000 0.952 109 L HN 0.330 nan 8.230 nan 0.000 0.452 110 G N -1.101 107.696 108.800 -0.004 0.000 3.228 110 G HA2 0.018 3.978 3.960 -0.000 0.000 0.245 110 G HA3 0.018 3.978 3.960 -0.000 0.000 0.245 110 G C 0.469 175.378 174.900 0.015 0.000 1.051 110 G CA -0.306 44.799 45.100 0.009 0.000 0.809 110 G HN 0.030 nan 8.290 nan 0.000 0.531 111 K N 1.306 121.716 120.400 0.017 0.000 2.276 111 K HA 0.306 4.626 4.320 -0.000 0.000 0.285 111 K C -1.722 174.892 176.600 0.023 0.000 1.062 111 K CA -1.858 54.442 56.287 0.022 0.000 0.918 111 K CB 2.011 34.527 32.500 0.026 0.000 1.055 111 K HN -0.139 nan 8.250 nan 0.000 0.477 112 P HA -0.166 nan 4.420 nan 0.000 0.217 112 P C 1.143 178.452 177.300 0.015 0.000 1.151 112 P CA 1.008 64.117 63.100 0.015 0.000 0.828 112 P CB 0.235 31.940 31.700 0.008 0.000 0.788 113 S N -1.023 114.688 115.700 0.019 0.000 2.368 113 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 113 S C 1.976 176.588 174.600 0.019 0.000 1.030 113 S CA 1.505 59.715 58.200 0.016 0.000 0.999 113 S CB -1.673 61.544 63.200 0.028 0.000 0.844 113 S HN -0.048 nan 8.310 nan 0.000 0.459 114 V N 2.124 122.073 119.914 0.059 0.000 2.307 114 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 114 V C 2.636 178.751 176.094 0.035 0.000 1.045 114 V CA 1.715 64.084 62.300 0.116 0.000 1.024 114 V CB -0.878 31.015 31.823 0.118 0.000 0.651 114 V HN 0.447 nan 8.190 nan 0.000 0.449 115 L N -0.014 121.222 121.223 0.021 0.000 2.042 115 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 115 L C 2.749 179.622 176.870 0.005 0.000 1.076 115 L CA 1.964 56.812 54.840 0.013 0.000 0.749 115 L CB -0.676 41.404 42.059 0.034 0.000 0.893 115 L HN 0.395 nan 8.230 nan 0.000 0.432 116 S N -0.405 115.304 115.700 0.015 0.000 2.368 116 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 116 S C 2.055 176.622 174.600 -0.055 0.000 1.030 116 S CA 1.508 59.755 58.200 0.078 0.000 0.999 116 S CB 0.011 63.248 63.200 0.063 0.000 0.844 116 S HN 0.183 nan 8.310 nan 0.000 0.459 117 K N 0.922 121.159 120.400 -0.271 0.000 2.026 117 K HA 0.073 4.393 4.320 -0.000 0.000 0.208 117 K C 2.010 178.227 176.600 -0.638 0.000 1.048 117 K CA 1.399 57.302 56.287 -0.641 0.000 0.929 117 K CB -1.016 30.701 32.500 -1.305 0.000 0.713 117 K HN 0.277 nan 8.250 nan 0.000 0.439 118 V N 0.124 119.766 119.914 -0.454 0.000 2.343 118 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 118 V C 2.219 177.970 176.094 -0.571 0.000 1.051 118 V CA 2.152 64.164 62.300 -0.481 0.000 1.036 118 V CB -1.080 30.528 31.823 -0.359 0.000 0.654 118 V HN 0.476 nan 8.190 nan 0.000 0.451 119 G N -0.554 108.087 108.800 -0.265 0.000 2.446 119 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 119 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 119 G C 1.667 176.450 174.900 -0.195 0.000 1.168 119 G CA 1.107 46.183 45.100 -0.039 0.000 0.771 119 G HN 0.467 nan 8.290 nan 0.000 0.551 120 K N -0.196 119.857 120.400 -0.579 0.000 2.097 120 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 120 K C 2.449 178.793 176.600 -0.428 0.000 1.049 120 K CA 0.813 56.537 56.287 -0.939 0.000 0.933 120 K CB -0.220 31.701 32.500 -0.965 0.000 0.717 120 K HN 0.359 nan 8.250 nan 0.000 0.442 121 L N 0.282 121.304 121.223 -0.335 0.000 2.017 121 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 121 L C 2.114 178.982 176.870 -0.004 0.000 1.073 121 L CA 1.370 56.119 54.840 -0.152 0.000 0.745 121 L CB -0.287 41.662 42.059 -0.183 0.000 0.894 121 L HN 0.231 nan 8.230 nan 0.000 0.432 122 F N -0.264 119.637 119.950 -0.082 0.000 2.095 122 F HA -0.306 4.220 4.527 -0.000 0.000 0.298 122 F C 2.627 178.443 175.800 0.028 0.000 1.104 122 F CA 0.501 58.503 58.000 0.002 0.000 1.232 122 F CB -0.412 38.652 39.000 0.106 0.000 0.987 122 F HN 0.262 nan 8.300 nan 0.000 0.475 123 A N -0.925 121.997 122.820 0.170 0.000 1.933 123 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 123 A C 2.211 179.812 177.584 0.028 0.000 1.175 123 A CA 1.905 54.002 52.037 0.100 0.000 0.628 123 A CB -0.928 18.108 19.000 0.060 0.000 0.814 123 A HN 0.342 nan 8.150 nan 0.000 0.444 124 S N -0.917 114.741 115.700 -0.070 0.000 2.387 124 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 124 S C 1.860 176.341 174.600 -0.197 0.000 1.026 124 S CA 1.465 59.599 58.200 -0.109 0.000 0.972 124 S CB -0.324 62.808 63.200 -0.112 0.000 0.814 124 S HN 0.265 nan 8.310 nan 0.000 0.477 125 V N 0.569 120.294 119.914 -0.316 0.000 2.453 125 V HA 0.044 4.164 4.120 -0.000 0.000 0.247 125 V C 1.382 177.201 176.094 -0.458 0.000 1.048 125 V CA 1.364 63.337 62.300 -0.546 0.000 1.049 125 V CB -0.572 30.786 31.823 -0.775 0.000 0.672 125 V HN 0.544 nan 8.190 nan 0.000 0.457 126 F N -0.146 119.765 119.950 -0.065 0.000 2.693 126 F HA 0.432 4.959 4.527 -0.000 0.000 0.303 126 F C 1.968 177.741 175.800 -0.043 0.000 1.097 126 F CA 0.144 58.111 58.000 -0.055 0.000 1.330 126 F CB -0.876 38.071 39.000 -0.089 0.000 1.067 126 F HN 0.041 nan 8.300 nan 0.000 0.565 127 A N 0.333 123.210 122.820 0.094 0.000 1.958 127 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 127 A C 1.922 179.592 177.584 0.142 0.000 1.178 127 A CA 2.067 54.187 52.037 0.139 0.000 0.642 127 A CB -0.451 18.626 19.000 0.127 0.000 0.816 127 A HN 0.346 nan 8.150 nan 0.000 0.453 128 E N -0.587 119.667 120.200 0.090 0.000 2.479 128 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 128 E C 0.584 177.224 176.600 0.066 0.000 1.049 128 E CA -0.123 56.322 56.400 0.074 0.000 0.870 128 E CB 0.240 29.967 29.700 0.044 0.000 0.944 128 E HN 0.490 nan 8.360 nan 0.000 0.492 129 R N 0.790 121.337 120.500 0.079 0.000 2.560 129 R HA 0.264 4.604 4.340 -0.000 0.000 0.270 129 R C -0.115 176.194 176.300 0.015 0.000 1.074 129 R CA -0.339 55.797 56.100 0.059 0.000 1.140 129 R CB 0.475 30.831 30.300 0.093 0.000 1.073 129 R HN 0.017 nan 8.270 nan 0.000 0.527 130 E N 1.488 121.687 120.200 -0.001 0.000 2.152 130 E HA 0.231 4.581 4.350 -0.000 0.000 0.285 130 E C -0.743 175.827 176.600 -0.051 0.000 1.043 130 E CA 0.062 56.449 56.400 -0.020 0.000 0.839 130 E CB 0.515 30.207 29.700 -0.013 0.000 1.069 130 E HN 0.302 nan 8.360 nan 0.000 0.399 131 I N 3.841 124.368 120.570 -0.073 0.000 2.478 131 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 131 I C 0.003 176.060 176.117 -0.101 0.000 1.042 131 I CA -0.508 60.728 61.300 -0.106 0.000 1.067 131 I CB 1.870 39.788 38.000 -0.137 0.000 1.233 131 I HN 0.520 nan 8.210 nan 0.000 0.431 132 D N 4.043 124.384 120.400 -0.098 0.000 2.338 132 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 132 D C 0.212 176.449 176.300 -0.106 0.000 0.997 132 D CA 1.016 54.963 54.000 -0.088 0.000 0.880 132 D CB 1.618 42.373 40.800 -0.076 0.000 0.980 132 D HN 0.215 nan 8.370 nan 0.000 0.509 133 V N 0.474 120.309 119.914 -0.131 0.000 3.147 133 V HA 0.274 4.394 4.120 -0.000 0.000 0.299 133 V C -1.620 174.368 176.094 -0.177 0.000 1.302 133 V CA -0.756 61.454 62.300 -0.150 0.000 1.015 133 V CB 2.576 34.307 31.823 -0.153 0.000 1.086 133 V HN -0.253 nan 8.190 nan 0.000 0.437 134 V N 6.326 126.124 119.914 -0.193 0.000 2.483 134 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 134 V C 0.023 175.988 176.094 -0.215 0.000 1.035 134 V CA -0.356 61.818 62.300 -0.210 0.000 0.896 134 V CB 1.558 33.257 31.823 -0.207 0.000 0.986 134 V HN 0.902 nan 8.190 nan 0.000 0.447 135 M N 4.361 123.841 119.600 -0.200 0.000 2.464 135 M HA 0.734 5.214 4.480 -0.000 0.000 0.308 135 M C -0.812 175.398 176.300 -0.150 0.000 1.127 135 M CA 0.112 55.305 55.300 -0.179 0.000 0.913 135 M CB 2.244 34.737 32.600 -0.179 0.000 1.689 135 M HN 0.740 nan 8.290 nan 0.000 0.445 136 T N 2.409 116.890 114.554 -0.121 0.000 2.792 136 T HA 0.669 5.019 4.350 -0.000 0.000 0.303 136 T C -1.795 172.866 174.700 -0.065 0.000 1.310 136 T CA -0.520 61.529 62.100 -0.084 0.000 1.007 136 T CB 1.703 70.540 68.868 -0.052 0.000 1.335 136 T HN 0.528 nan 8.240 nan 0.000 0.504 137 V N 2.525 122.409 119.914 -0.049 0.000 2.483 137 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 137 V C 0.948 177.045 176.094 0.005 0.000 1.035 137 V CA -0.930 61.350 62.300 -0.034 0.000 0.896 137 V CB 1.089 32.879 31.823 -0.056 0.000 0.986 137 V HN 1.212 nan 8.190 nan 0.000 0.447 138 A N 3.585 126.417 122.820 0.019 0.000 2.587 138 A HA 0.345 4.665 4.320 -0.000 0.000 0.233 138 A C 1.044 178.651 177.584 0.039 0.000 1.049 138 A CA 0.983 53.041 52.037 0.035 0.000 0.754 138 A CB 0.013 19.035 19.000 0.036 0.000 0.977 138 A HN 0.984 nan 8.150 nan 0.000 0.509 139 T N 1.019 115.599 114.554 0.043 0.000 3.177 139 T HA 0.097 4.446 4.350 -0.000 0.000 0.262 139 T C 1.783 176.512 174.700 0.048 0.000 0.959 139 T CA 0.483 62.610 62.100 0.044 0.000 0.996 139 T CB -0.024 68.867 68.868 0.039 0.000 1.185 139 T HN 0.650 nan 8.240 nan 0.000 0.486 140 K N 0.962 121.390 120.400 0.047 0.000 2.147 140 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 140 K C 1.936 178.568 176.600 0.054 0.000 1.049 140 K CA 1.172 57.485 56.287 0.043 0.000 0.936 140 K CB -0.097 32.427 32.500 0.040 0.000 0.722 140 K HN 0.298 nan 8.250 nan 0.000 0.446 141 G N 0.096 108.936 108.800 0.067 0.000 3.141 141 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 141 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 141 G C 1.145 176.101 174.900 0.093 0.000 1.170 141 G CA -0.233 44.916 45.100 0.081 0.000 0.769 141 G HN 0.103 nan 8.290 nan 0.000 0.546 142 I N 1.209 121.837 120.570 0.098 0.000 2.179 142 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 142 I C -0.099 176.157 176.117 0.233 0.000 1.088 142 I CA 1.039 62.431 61.300 0.155 0.000 1.357 142 I CB -0.643 37.447 38.000 0.151 0.000 1.051 142 I HN 0.091 nan 8.210 nan 0.000 0.409 143 P HA -0.199 nan 4.420 nan 0.000 0.215 143 P C 1.829 179.230 177.300 0.169 0.000 1.153 143 P CA 1.174 64.365 63.100 0.152 0.000 0.853 143 P CB 0.020 31.764 31.700 0.073 0.000 0.788 144 L N -0.205 121.099 121.223 0.136 0.000 2.013 144 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 144 L C 2.276 179.246 176.870 0.167 0.000 1.073 144 L CA 2.196 57.123 54.840 0.144 0.000 0.753 144 L CB -1.606 40.545 42.059 0.153 0.000 0.890 144 L HN -0.105 nan 8.230 nan 0.000 0.432 145 A N -1.675 121.220 122.820 0.124 0.000 1.883 145 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 145 A C 2.195 179.754 177.584 -0.042 0.000 1.186 145 A CA 2.058 54.105 52.037 0.018 0.000 0.624 145 A CB -1.145 17.811 19.000 -0.073 0.000 0.822 145 A HN 0.545 nan 8.150 nan 0.000 0.444 146 Y N -0.231 120.091 120.300 0.036 0.000 2.242 146 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 146 Y C 2.889 178.808 175.900 0.031 0.000 1.137 146 Y CA 0.988 59.098 58.100 0.017 0.000 1.181 146 Y CB -0.334 38.126 38.460 -0.001 0.000 0.989 146 Y HN 0.351 nan 8.280 nan 0.000 0.527 147 A N 0.074 123.010 122.820 0.193 0.000 1.858 147 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 147 A C 2.442 180.169 177.584 0.238 0.000 1.190 147 A CA 1.884 54.022 52.037 0.169 0.000 0.617 147 A CB -1.331 17.763 19.000 0.157 0.000 0.827 147 A HN 0.403 nan 8.150 nan 0.000 0.443 148 A N -0.124 122.834 122.820 0.231 0.000 1.883 148 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 148 A C 2.513 180.198 177.584 0.169 0.000 1.186 148 A CA 2.360 54.552 52.037 0.258 0.000 0.624 148 A CB -1.097 18.071 19.000 0.280 0.000 0.822 148 A HN 1.155 nan 8.150 nan 0.000 0.444 149 A N 0.164 123.016 122.820 0.053 0.000 1.972 149 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 149 A C 2.473 180.059 177.584 0.004 0.000 1.169 149 A CA 2.263 54.284 52.037 -0.028 0.000 0.635 149 A CB -0.862 18.047 19.000 -0.153 0.000 0.810 149 A HN 1.003 nan 8.150 nan 0.000 0.446 150 S N -1.545 114.168 115.700 0.022 0.000 2.406 150 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 150 S C 1.834 176.392 174.600 -0.071 0.000 1.020 150 S CA 1.194 59.365 58.200 -0.050 0.000 0.965 150 S CB -0.814 62.317 63.200 -0.114 0.000 0.798 150 S HN 0.583 nan 8.310 nan 0.000 0.488 151 Y N 0.796 121.115 120.300 0.032 0.000 2.314 151 Y HA 0.194 4.744 4.550 -0.000 0.000 0.293 151 Y C 2.113 178.064 175.900 0.086 0.000 1.129 151 Y CA 0.402 58.536 58.100 0.058 0.000 1.201 151 Y CB -0.070 38.418 38.460 0.047 0.000 0.999 151 Y HN 0.253 nan 8.280 nan 0.000 0.541 152 L N 0.155 121.458 121.223 0.134 0.000 2.509 152 L HA -0.029 4.311 4.340 -0.000 0.000 0.222 152 L C 0.657 177.462 176.870 -0.110 0.000 1.123 152 L CA 0.831 55.595 54.840 -0.125 0.000 0.856 152 L CB -1.459 40.509 42.059 -0.152 0.000 0.985 152 L HN 0.398 nan 8.230 nan 0.000 0.456 153 N N 0.672 119.369 118.700 -0.004 0.000 2.727 153 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 153 N C -0.458 175.027 175.510 -0.041 0.000 1.040 153 N CA 0.569 53.614 53.050 -0.007 0.000 0.712 153 N CB -0.508 38.005 38.487 0.043 0.000 0.912 153 N HN 0.182 nan 8.380 nan 0.000 0.545 154 V N -2.162 117.714 119.914 -0.063 0.000 3.040 154 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 154 V C -2.397 173.645 176.094 -0.087 0.000 1.115 154 V CA -1.743 60.510 62.300 -0.079 0.000 0.998 154 V CB 1.677 33.435 31.823 -0.108 0.000 1.042 154 V HN -0.062 nan 8.190 nan 0.000 0.433 155 P HA 0.388 nan 4.420 nan 0.000 0.272 155 P C -0.737 176.453 177.300 -0.183 0.000 1.230 155 P CA -0.186 62.854 63.100 -0.100 0.000 0.788 155 P CB 0.720 32.375 31.700 -0.075 0.000 0.949 156 V N 1.770 121.526 119.914 -0.263 0.000 2.547 156 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 156 V C 0.058 176.018 176.094 -0.222 0.000 1.040 156 V CA -0.586 61.485 62.300 -0.380 0.000 0.913 156 V CB 2.048 33.317 31.823 -0.924 0.000 0.992 156 V HN 0.209 nan 8.190 nan 0.000 0.449 157 V N 5.704 125.500 119.914 -0.197 0.000 2.448 157 V HA 0.504 4.623 4.120 -0.000 0.000 0.295 157 V C -0.317 175.707 176.094 -0.117 0.000 1.025 157 V CA -0.409 61.807 62.300 -0.141 0.000 0.859 157 V CB 1.782 33.502 31.823 -0.172 0.000 0.988 157 V HN 0.666 nan 8.190 nan 0.000 0.431 158 I N 5.132 125.666 120.570 -0.059 0.000 2.321 158 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 158 I C -0.101 175.994 176.117 -0.035 0.000 0.998 158 I CA -0.661 60.621 61.300 -0.030 0.000 1.227 158 I CB 1.741 39.759 38.000 0.030 0.000 1.368 158 I HN 0.267 nan 8.210 nan 0.000 0.466 159 V N 6.927 126.812 119.914 -0.049 0.000 2.583 159 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 159 V C 0.455 176.542 176.094 -0.012 0.000 1.051 159 V CA -0.562 61.713 62.300 -0.042 0.000 1.010 159 V CB 0.924 32.704 31.823 -0.072 0.000 0.988 159 V HN 0.573 nan 8.190 nan 0.000 0.478 160 R N 3.439 123.944 120.500 0.008 0.000 2.474 160 R HA 0.438 4.778 4.340 -0.000 0.000 0.295 160 R C 0.484 176.812 176.300 0.046 0.000 0.980 160 R CA -0.517 55.599 56.100 0.027 0.000 0.934 160 R CB 1.124 31.442 30.300 0.030 0.000 1.101 160 R HN 0.607 nan 8.270 nan 0.000 0.469 161 K N 0.810 121.245 120.400 0.059 0.000 2.374 161 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 161 K C -0.527 176.114 176.600 0.067 0.000 1.023 161 K CA -0.224 56.117 56.287 0.090 0.000 1.103 161 K CB 0.171 32.732 32.500 0.101 0.000 0.848 161 K HN 0.570 nan 8.250 nan 0.000 0.528 170 T N 2.618 117.182 114.554 0.017 0.000 2.861 170 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 170 T C -0.885 173.827 174.700 0.021 0.000 1.003 170 T CA -0.519 61.604 62.100 0.040 0.000 0.977 170 T CB 1.602 70.495 68.868 0.042 0.000 0.996 170 T HN 0.465 nan 8.240 nan 0.000 0.448 171 V N 2.995 122.937 119.914 0.047 0.000 2.383 171 V HA 0.553 4.673 4.120 -0.000 0.000 0.275 171 V C 0.043 176.170 176.094 0.054 0.000 1.036 171 V CA -0.306 61.995 62.300 0.002 0.000 0.889 171 V CB 1.393 33.159 31.823 -0.095 0.000 0.985 171 V HN 0.973 nan 8.190 nan 0.000 0.459 172 S N 5.678 121.395 115.700 0.029 0.000 2.526 172 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 172 S C -0.742 173.884 174.600 0.043 0.000 1.092 172 S CA -0.486 57.741 58.200 0.046 0.000 0.980 172 S CB 1.874 65.098 63.200 0.040 0.000 1.048 172 S HN 0.714 nan 8.310 nan 0.000 0.483 173 I N 1.735 122.344 120.570 0.067 0.000 2.802 173 I HA 0.567 4.737 4.170 -0.000 0.000 0.298 173 I C -1.657 174.540 176.117 0.134 0.000 1.176 173 I CA -0.681 60.663 61.300 0.073 0.000 1.025 173 I CB 2.162 40.195 38.000 0.055 0.000 1.243 173 I HN 0.457 nan 8.210 nan 0.000 0.424 174 N N 5.344 124.118 118.700 0.123 0.000 2.508 174 N HA 0.640 5.379 4.740 -0.000 0.000 0.285 174 N C -1.149 174.504 175.510 0.238 0.000 1.144 174 N CA 0.071 53.207 53.050 0.144 0.000 0.978 174 N CB 1.372 39.891 38.487 0.053 0.000 1.180 174 N HN 0.697 nan 8.380 nan 0.000 0.484 175 Y N -2.786 117.510 120.300 -0.006 0.000 2.779 175 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 175 Y C -1.446 174.446 175.900 -0.013 0.000 1.252 175 Y CA -1.367 56.727 58.100 -0.010 0.000 1.072 175 Y CB 0.557 39.010 38.460 -0.011 0.000 1.343 175 Y HN 0.212 nan 8.280 nan 0.000 0.450 176 V N -0.366 119.477 119.914 -0.118 0.000 2.656 176 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 176 V C -0.332 175.715 176.094 -0.080 0.000 1.051 176 V CA -0.402 61.762 62.300 -0.227 0.000 0.893 176 V CB 1.090 32.852 31.823 -0.102 0.000 0.999 176 V HN 1.020 nan 8.190 nan 0.000 0.426 177 S N 2.923 118.537 115.700 -0.143 0.000 2.585 177 S HA 0.593 5.062 4.470 -0.000 0.000 0.277 177 S C 1.373 175.958 174.600 -0.025 0.000 1.241 177 S CA 0.251 58.452 58.200 0.001 0.000 1.041 177 S CB 1.292 64.487 63.200 -0.007 0.000 0.987 177 S HN 1.453 nan 8.310 nan 0.000 0.512 178 G N 1.814 110.600 108.800 -0.024 0.000 2.421 178 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 178 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 178 G C 0.918 175.771 174.900 -0.078 0.000 1.143 178 G CA 0.285 45.350 45.100 -0.059 0.000 0.784 178 G HN 0.658 nan 8.290 nan 0.000 0.541 179 S N 0.070 115.720 115.700 -0.083 0.000 2.596 179 S HA 0.596 5.066 4.470 -0.000 0.000 0.248 179 S C -0.055 174.513 174.600 -0.052 0.000 1.162 179 S CA -0.186 57.967 58.200 -0.077 0.000 1.185 179 S CB -0.319 62.828 63.200 -0.089 0.000 0.833 179 S HN 0.273 nan 8.310 nan 0.000 0.472 180 S N 0.467 116.135 115.700 -0.053 0.000 2.636 180 S HA 0.419 4.889 4.470 -0.000 0.000 0.266 180 S C -1.142 173.424 174.600 -0.058 0.000 1.147 180 S CA -0.650 57.517 58.200 -0.055 0.000 0.815 180 S CB 1.087 64.246 63.200 -0.068 0.000 1.119 180 S HN 0.333 nan 8.310 nan 0.000 0.470 181 N N 1.289 119.954 118.700 -0.059 0.000 2.466 181 N HA 0.217 4.957 4.740 -0.000 0.000 0.272 181 N C -1.035 174.439 175.510 -0.061 0.000 1.455 181 N CA -0.035 52.983 53.050 -0.053 0.000 0.875 181 N CB 0.340 38.803 38.487 -0.040 0.000 1.372 181 N HN 0.616 nan 8.380 nan 0.000 0.492 182 R N 0.128 120.577 120.500 -0.085 0.000 2.739 182 R HA 0.386 4.726 4.340 -0.000 0.000 0.271 182 R C -0.037 176.177 176.300 -0.144 0.000 1.010 182 R CA -0.758 55.286 56.100 -0.094 0.000 0.897 182 R CB 0.756 31.009 30.300 -0.079 0.000 1.236 182 R HN 0.055 nan 8.270 nan 0.000 0.466 183 I N -0.630 119.860 120.570 -0.133 0.000 2.517 183 I HA 0.165 4.335 4.170 -0.000 0.000 0.285 183 I C -0.173 175.811 176.117 -0.222 0.000 1.106 183 I CA -0.067 61.127 61.300 -0.177 0.000 1.402 183 I CB 0.529 38.466 38.000 -0.105 0.000 1.399 183 I HN 0.384 nan 8.210 nan 0.000 0.535 184 Q N 4.236 123.784 119.800 -0.419 0.000 2.252 184 Q HA 0.591 4.931 4.340 -0.000 0.000 0.256 184 Q C -0.605 175.268 176.000 -0.213 0.000 1.020 184 Q CA -1.056 54.523 55.803 -0.374 0.000 0.913 184 Q CB 2.051 30.470 28.738 -0.532 0.000 1.286 184 Q HN 0.720 nan 8.270 nan 0.000 0.480 185 T N 1.698 116.272 114.554 0.033 0.000 2.841 185 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 185 T C -0.570 174.306 174.700 0.293 0.000 1.000 185 T CA -0.652 61.556 62.100 0.179 0.000 0.977 185 T CB 0.805 69.723 68.868 0.084 0.000 0.979 185 T HN 0.512 nan 8.240 nan 0.000 0.446 186 M N 1.347 121.111 119.600 0.273 0.000 2.535 186 M HA 0.888 5.368 4.480 -0.000 0.000 0.314 186 M C -0.468 175.875 176.300 0.072 0.000 1.153 186 M CA -0.757 54.615 55.300 0.121 0.000 0.924 186 M CB 2.231 34.791 32.600 -0.066 0.000 1.710 186 M HN 0.553 nan 8.290 nan 0.000 0.451 187 S N 2.030 117.763 115.700 0.055 0.000 2.570 187 S HA 0.889 5.359 4.470 -0.000 0.000 0.270 187 S C -1.689 172.950 174.600 0.065 0.000 1.149 187 S CA -0.819 57.421 58.200 0.067 0.000 0.837 187 S CB 2.282 65.519 63.200 0.063 0.000 1.124 187 S HN 0.933 nan 8.310 nan 0.000 0.465 188 L N 1.585 122.874 121.223 0.110 0.000 2.543 188 L HA 0.794 5.133 4.340 -0.000 0.000 0.265 188 L C -0.051 176.928 176.870 0.182 0.000 0.945 188 L CA -0.195 54.712 54.840 0.112 0.000 0.869 188 L CB 1.665 43.770 42.059 0.078 0.000 1.294 188 L HN 1.243 nan 8.230 nan 0.000 0.405 189 A N 3.903 126.792 122.820 0.116 0.000 2.498 189 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 189 A C 0.953 178.664 177.584 0.210 0.000 1.068 189 A CA 0.136 52.247 52.037 0.123 0.000 0.766 189 A CB 0.152 19.193 19.000 0.068 0.000 1.003 189 A HN 0.879 nan 8.150 nan 0.000 0.497 190 K N 1.158 121.684 120.400 0.210 0.000 2.147 190 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 190 K C 1.911 178.624 176.600 0.188 0.000 1.049 190 K CA 1.696 58.151 56.287 0.280 0.000 0.936 190 K CB -0.106 32.462 32.500 0.114 0.000 0.722 190 K HN 0.830 nan 8.250 nan 0.000 0.446 191 R N 0.641 121.202 120.500 0.103 0.000 2.339 191 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 191 R C 0.983 177.304 176.300 0.036 0.000 1.018 191 R CA 1.024 57.160 56.100 0.060 0.000 1.036 191 R CB 0.050 30.374 30.300 0.040 0.000 0.899 191 R HN -0.100 nan 8.270 nan 0.000 0.473 192 S N 0.242 115.961 115.700 0.031 0.000 2.548 192 S HA 0.173 4.643 4.470 -0.000 0.000 0.215 192 S C 0.332 174.877 174.600 -0.091 0.000 0.976 192 S CA 0.093 58.279 58.200 -0.023 0.000 0.908 192 S CB 0.157 63.342 63.200 -0.026 0.000 0.781 192 S HN 0.519 nan 8.310 nan 0.000 0.519 193 M N 1.085 120.618 119.600 -0.112 0.000 2.365 193 M HA 0.374 4.854 4.480 -0.000 0.000 0.288 193 M C -2.191 174.042 176.300 -0.113 0.000 1.152 193 M CA -0.522 54.648 55.300 -0.217 0.000 0.948 193 M CB 1.326 33.620 32.600 -0.509 0.000 1.729 193 M HN -0.275 nan 8.290 nan 0.000 0.487 194 K N 2.242 122.595 120.400 -0.077 0.000 2.237 194 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 194 K C -0.094 176.534 176.600 0.046 0.000 1.015 194 K CA -0.419 55.871 56.287 0.005 0.000 0.949 194 K CB 0.778 33.272 32.500 -0.009 0.000 0.976 194 K HN 0.774 nan 8.250 nan 0.000 0.472 195 T N -1.486 113.144 114.554 0.126 0.000 2.856 195 T HA 0.250 4.600 4.350 -0.000 0.000 0.306 195 T C 1.257 175.997 174.700 0.067 0.000 1.062 195 T CA -0.035 62.156 62.100 0.151 0.000 1.083 195 T CB 0.901 69.843 68.868 0.125 0.000 0.984 195 T HN 0.868 nan 8.240 nan 0.000 0.542 196 G N 1.133 109.968 108.800 0.059 0.000 2.189 196 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.267 196 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.267 196 G C 0.341 175.240 174.900 -0.001 0.000 0.975 196 G CA 0.228 45.342 45.100 0.024 0.000 0.644 196 G HN 1.076 nan 8.290 nan 0.000 0.537 197 S N 1.091 116.781 115.700 -0.017 0.000 2.560 197 S HA 0.296 4.765 4.470 -0.000 0.000 0.284 197 S C 0.475 175.040 174.600 -0.058 0.000 1.327 197 S CA -0.281 57.888 58.200 -0.051 0.000 1.055 197 S CB 0.561 63.707 63.200 -0.090 0.000 0.868 197 S HN 0.430 nan 8.310 nan 0.000 0.506 198 N N 2.123 120.783 118.700 -0.066 0.000 2.408 198 N HA 0.275 5.014 4.740 -0.000 0.000 0.257 198 N C -1.044 174.398 175.510 -0.113 0.000 1.064 198 N CA -0.119 52.885 53.050 -0.077 0.000 0.952 198 N CB 1.236 39.685 38.487 -0.064 0.000 1.093 198 N HN 0.215 nan 8.380 nan 0.000 0.490 199 V N 3.214 123.049 119.914 -0.131 0.000 2.448 199 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 199 V C -0.106 175.855 176.094 -0.222 0.000 1.025 199 V CA -0.920 61.279 62.300 -0.168 0.000 0.859 199 V CB 1.844 33.573 31.823 -0.157 0.000 0.988 199 V HN 0.423 nan 8.190 nan 0.000 0.431 200 L N 6.974 128.036 121.223 -0.268 0.000 2.257 200 L HA 0.575 4.915 4.340 -0.000 0.000 0.290 200 L C -0.307 176.369 176.870 -0.324 0.000 1.044 200 L CA 0.348 54.956 54.840 -0.386 0.000 0.810 200 L CB 0.594 42.384 42.059 -0.449 0.000 1.193 200 L HN 0.520 nan 8.230 nan 0.000 0.425 201 I N 6.049 126.429 120.570 -0.317 0.000 2.395 201 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 201 I C -0.322 175.635 176.117 -0.267 0.000 1.023 201 I CA -0.251 60.904 61.300 -0.242 0.000 1.350 201 I CB 0.935 38.822 38.000 -0.189 0.000 1.409 201 I HN 0.428 nan 8.210 nan 0.000 0.507 202 I N 5.241 125.693 120.570 -0.197 0.000 2.509 202 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 202 I C -0.715 175.368 176.117 -0.058 0.000 1.020 202 I CA -0.347 60.858 61.300 -0.158 0.000 1.088 202 I CB 1.672 39.625 38.000 -0.079 0.000 1.267 202 I HN 0.498 nan 8.210 nan 0.000 0.430 203 D N 2.862 123.259 120.400 -0.006 0.000 2.756 203 D HA 0.298 4.937 4.640 -0.000 0.000 0.226 203 D C 0.249 176.622 176.300 0.123 0.000 1.186 203 D CA -0.310 53.715 54.000 0.042 0.000 0.845 203 D CB 2.152 42.956 40.800 0.007 0.000 1.610 203 D HN 0.529 nan 8.370 nan 0.000 0.465 204 D N 1.338 121.820 120.400 0.135 0.000 2.201 204 D HA 0.019 4.659 4.640 -0.000 0.000 0.209 204 D C 0.174 176.600 176.300 0.210 0.000 0.961 204 D CA 0.490 54.584 54.000 0.157 0.000 0.861 204 D CB 0.133 41.009 40.800 0.127 0.000 0.997 204 D HN 0.172 nan 8.370 nan 0.000 0.486 205 F N 0.960 120.930 119.950 0.034 0.000 2.745 205 F HA 0.429 4.956 4.527 -0.000 0.000 0.343 205 F C -1.387 174.420 175.800 0.011 0.000 1.196 205 F CA -1.898 56.118 58.000 0.027 0.000 1.021 205 F CB 1.355 40.368 39.000 0.023 0.000 1.297 205 F HN -0.183 nan 8.300 nan 0.000 0.486 206 M N 6.192 126.023 119.600 0.386 0.000 2.063 206 M HA 0.184 4.663 4.480 -0.000 0.000 0.348 206 M C 0.467 176.796 176.300 0.049 0.000 1.180 206 M CA -0.216 55.145 55.300 0.102 0.000 1.059 206 M CB 1.174 33.772 32.600 -0.004 0.000 1.544 206 M HN 0.643 nan 8.290 nan 0.000 0.447 207 K N 4.469 124.792 120.400 -0.128 0.000 2.035 207 K HA 0.243 4.563 4.320 -0.000 0.000 0.213 207 K C 1.112 177.679 176.600 -0.056 0.000 1.027 207 K CA 2.001 58.197 56.287 -0.151 0.000 0.950 207 K CB -0.243 32.111 32.500 -0.245 0.000 0.790 207 K HN 0.686 nan 8.250 nan 0.000 0.448 208 A N -1.545 121.242 122.820 -0.055 0.000 2.343 208 A HA 0.432 4.751 4.320 -0.000 0.000 0.223 208 A C 1.143 178.708 177.584 -0.031 0.000 1.214 208 A CA 0.761 52.781 52.037 -0.028 0.000 0.900 208 A CB 0.247 19.235 19.000 -0.019 0.000 0.942 208 A HN 0.656 nan 8.150 nan 0.000 0.507 209 G N -1.639 107.133 108.800 -0.046 0.000 2.176 209 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.232 209 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.232 209 G C 1.328 176.214 174.900 -0.023 0.000 0.986 209 G CA 0.628 45.691 45.100 -0.061 0.000 0.643 209 G HN 1.223 nan 8.290 nan 0.000 0.522 210 G N 0.022 108.835 108.800 0.021 0.000 2.422 210 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 210 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 210 G C 1.648 176.612 174.900 0.106 0.000 1.146 210 G CA 2.456 47.610 45.100 0.090 0.000 0.769 210 G HN 0.625 nan 8.290 nan 0.000 0.547 211 T N 1.238 115.828 114.554 0.061 0.000 2.674 211 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 211 T C 2.393 176.982 174.700 -0.186 0.000 1.039 211 T CA 1.023 63.058 62.100 -0.107 0.000 1.150 211 T CB -0.175 68.670 68.868 -0.038 0.000 0.864 211 T HN 0.218 nan 8.240 nan 0.000 0.427 212 I N 1.540 122.041 120.570 -0.116 0.000 2.286 212 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 212 I C 2.392 178.447 176.117 -0.103 0.000 1.115 212 I CA 0.878 62.107 61.300 -0.119 0.000 1.392 212 I CB -0.294 37.636 38.000 -0.116 0.000 1.065 212 I HN 0.180 nan 8.210 nan 0.000 0.418 213 N N 0.962 119.618 118.700 -0.073 0.000 2.188 213 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 213 N C 1.912 177.389 175.510 -0.056 0.000 1.018 213 N CA 1.486 54.510 53.050 -0.044 0.000 0.858 213 N CB -0.630 37.851 38.487 -0.009 0.000 0.989 213 N HN 0.428 nan 8.380 nan 0.000 0.426 214 G N 1.334 110.070 108.800 -0.107 0.000 2.446 214 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.217 214 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.217 214 G C 1.616 176.414 174.900 -0.171 0.000 1.168 214 G CA 0.628 45.621 45.100 -0.178 0.000 0.771 214 G HN 0.215 nan 8.290 nan 0.000 0.551 215 M N -0.099 119.381 119.600 -0.199 0.000 2.108 215 M HA 0.010 4.490 4.480 -0.000 0.000 0.261 215 M C 2.611 178.859 176.300 -0.086 0.000 1.066 215 M CA 1.214 56.425 55.300 -0.147 0.000 1.107 215 M CB -0.340 32.167 32.600 -0.154 0.000 1.356 215 M HN 0.218 nan 8.290 nan 0.000 0.406 216 I N 0.053 120.579 120.570 -0.073 0.000 2.315 216 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 216 I C 1.768 177.876 176.117 -0.016 0.000 1.117 216 I CA 1.402 62.677 61.300 -0.042 0.000 1.404 216 I CB -0.545 37.434 38.000 -0.034 0.000 1.071 216 I HN 0.417 nan 8.210 nan 0.000 0.419 217 N N 0.604 119.294 118.700 -0.016 0.000 2.084 217 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 217 N C 1.842 177.367 175.510 0.025 0.000 1.030 217 N CA 0.835 53.888 53.050 0.004 0.000 0.849 217 N CB -0.089 38.402 38.487 0.007 0.000 1.012 217 N HN 0.122 nan 8.380 nan 0.000 0.423 218 L N 1.563 122.801 121.223 0.025 0.000 2.012 218 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 218 L C 1.881 178.861 176.870 0.183 0.000 1.073 218 L CA 1.449 56.344 54.840 0.092 0.000 0.748 218 L CB -0.597 41.498 42.059 0.060 0.000 0.891 218 L HN 0.250 nan 8.230 nan 0.000 0.431 219 L N -0.840 120.441 121.223 0.097 0.000 2.079 219 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 219 L C 2.131 179.083 176.870 0.137 0.000 1.081 219 L CA 1.349 56.251 54.840 0.104 0.000 0.752 219 L CB -0.835 41.226 42.059 0.003 0.000 0.896 219 L HN 0.325 nan 8.230 nan 0.000 0.433 220 D N -0.255 120.191 120.400 0.078 0.000 2.178 220 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 220 D C 2.107 178.429 176.300 0.037 0.000 0.980 220 D CA 0.855 54.884 54.000 0.048 0.000 0.842 220 D CB -0.034 40.778 40.800 0.021 0.000 0.948 220 D HN 0.294 nan 8.370 nan 0.000 0.472 221 E N -0.505 119.715 120.200 0.033 0.000 2.274 221 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 221 E C 1.201 177.662 176.600 -0.233 0.000 0.996 221 E CA 0.372 56.705 56.400 -0.111 0.000 0.840 221 E CB -0.149 29.441 29.700 -0.184 0.000 0.772 221 E HN 0.412 nan 8.360 nan 0.000 0.491 222 F N 0.476 120.412 119.950 -0.024 0.000 2.664 222 F HA 0.204 4.731 4.527 -0.000 0.000 0.303 222 F C 0.909 176.695 175.800 -0.024 0.000 1.092 222 F CA -0.200 57.785 58.000 -0.024 0.000 1.305 222 F CB -0.138 38.844 39.000 -0.030 0.000 1.054 222 F HN -0.036 nan 8.300 nan 0.000 0.565 223 N N 0.765 119.532 118.700 0.112 0.000 2.721 223 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 223 N C -0.135 175.415 175.510 0.066 0.000 1.072 223 N CA 0.108 53.197 53.050 0.064 0.000 0.710 223 N CB -0.580 37.931 38.487 0.039 0.000 0.993 223 N HN 0.269 nan 8.380 nan 0.000 0.547 224 A N 0.512 123.381 122.820 0.082 0.000 2.286 224 A HA 0.537 4.857 4.320 -0.000 0.000 0.286 224 A C 0.096 177.681 177.584 0.001 0.000 1.097 224 A CA -0.396 51.658 52.037 0.029 0.000 0.821 224 A CB 0.504 19.504 19.000 0.001 0.000 1.076 224 A HN 0.451 nan 8.150 nan 0.000 0.490 225 N N 0.249 118.935 118.700 -0.023 0.000 2.405 225 N HA 0.361 5.101 4.740 -0.000 0.000 0.299 225 N C -1.090 174.387 175.510 -0.054 0.000 1.075 225 N CA -0.424 52.609 53.050 -0.029 0.000 0.884 225 N CB 1.940 40.412 38.487 -0.025 0.000 1.194 225 N HN 0.283 nan 8.380 nan 0.000 0.491 226 V N 2.056 121.939 119.914 -0.051 0.000 2.370 226 V HA 0.122 4.242 4.120 -0.000 0.000 0.257 226 V C 1.420 177.463 176.094 -0.084 0.000 1.064 226 V CA -0.160 62.093 62.300 -0.078 0.000 0.975 226 V CB 0.130 31.919 31.823 -0.057 0.000 1.067 226 V HN 0.829 nan 8.190 nan 0.000 0.485 227 A N 3.987 126.731 122.820 -0.128 0.000 2.067 227 A HA 0.540 4.859 4.320 -0.000 0.000 0.217 227 A C 1.175 178.652 177.584 -0.178 0.000 1.156 227 A CA 1.085 53.048 52.037 -0.124 0.000 0.683 227 A CB -0.034 18.881 19.000 -0.141 0.000 0.808 227 A HN 1.136 nan 8.150 nan 0.000 0.455 228 G N -1.885 106.725 108.800 -0.318 0.000 2.368 228 G HA2 0.480 4.440 3.960 -0.000 0.000 0.293 228 G HA3 0.480 4.440 3.960 -0.000 0.000 0.293 228 G C -1.592 173.003 174.900 -0.508 0.000 1.467 228 G CA -0.644 44.174 45.100 -0.469 0.000 0.804 228 G HN 0.250 nan 8.290 nan 0.000 0.535 229 I N 0.382 120.736 120.570 -0.360 0.000 2.534 229 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 229 I C 0.221 176.236 176.117 -0.170 0.000 1.077 229 I CA -0.788 60.371 61.300 -0.236 0.000 1.051 229 I CB 2.501 40.490 38.000 -0.017 0.000 1.234 229 I HN 0.774 nan 8.210 nan 0.000 0.425 230 G N 5.198 113.778 108.800 -0.366 0.000 2.544 230 G HA2 0.659 4.619 3.960 -0.000 0.000 0.313 230 G HA3 0.659 4.619 3.960 -0.000 0.000 0.313 230 G C -1.066 173.636 174.900 -0.330 0.000 1.316 230 G CA -0.608 44.169 45.100 -0.539 0.000 0.944 230 G HN 0.512 nan 8.290 nan 0.000 0.489 231 V N 2.425 122.356 119.914 0.029 0.000 2.735 231 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 231 V C 0.743 177.051 176.094 0.357 0.000 1.061 231 V CA -0.834 61.582 62.300 0.193 0.000 0.913 231 V CB 1.786 33.698 31.823 0.148 0.000 1.005 231 V HN 0.631 nan 8.190 nan 0.000 0.428 232 L N 5.088 126.503 121.223 0.320 0.000 2.044 232 L HA 0.332 4.672 4.340 -0.000 0.000 0.205 232 L C 0.643 177.559 176.870 0.077 0.000 1.075 232 L CA 2.047 57.005 54.840 0.196 0.000 0.747 232 L CB 0.155 42.270 42.059 0.095 0.000 0.903 232 L HN 0.660 nan 8.230 nan 0.000 0.435 233 V N 0.695 120.623 119.914 0.025 0.000 2.638 233 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 233 V C -0.632 175.503 176.094 0.069 0.000 1.052 233 V CA -0.811 61.434 62.300 -0.092 0.000 0.885 233 V CB 1.651 33.182 31.823 -0.486 0.000 0.999 233 V HN 0.406 nan 8.190 nan 0.000 0.424 234 E N 3.760 124.043 120.200 0.138 0.000 2.212 234 E HA 0.834 5.184 4.350 -0.000 0.000 0.268 234 E C -0.454 176.307 176.600 0.267 0.000 0.902 234 E CA -0.815 55.733 56.400 0.246 0.000 0.779 234 E CB 2.254 32.099 29.700 0.242 0.000 1.172 234 E HN 0.787 nan 8.360 nan 0.000 0.409 235 A N 2.595 125.615 122.820 0.333 0.000 2.371 235 A HA 0.211 4.530 4.320 -0.000 0.000 0.257 235 A C 0.116 177.794 177.584 0.158 0.000 1.089 235 A CA -0.450 51.741 52.037 0.258 0.000 0.794 235 A CB 0.576 19.696 19.000 0.199 0.000 1.029 235 A HN 0.749 nan 8.150 nan 0.000 0.488 236 E N 0.595 120.871 120.200 0.127 0.000 2.413 236 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 236 E C 0.876 177.527 176.600 0.085 0.000 1.015 236 E CA 1.400 57.859 56.400 0.099 0.000 0.916 236 E CB 0.319 30.065 29.700 0.077 0.000 0.947 236 E HN 1.659 nan 8.360 nan 0.000 0.440 237 G N 2.690 111.538 108.800 0.081 0.000 2.309 237 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.183 237 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.183 237 G C -0.198 174.739 174.900 0.063 0.000 1.063 237 G CA -0.143 44.996 45.100 0.064 0.000 0.768 237 G HN 1.038 nan 8.290 nan 0.000 0.490 238 V N -1.288 118.675 119.914 0.082 0.000 2.174 238 V HA 0.554 4.674 4.120 -0.000 0.000 0.259 238 V C 1.156 177.298 176.094 0.081 0.000 1.261 238 V CA 0.276 62.623 62.300 0.078 0.000 1.137 238 V CB 0.480 32.365 31.823 0.102 0.000 1.290 238 V HN 0.387 nan 8.190 nan 0.000 0.486 239 D N 3.759 124.194 120.400 0.059 0.000 2.251 239 D HA -0.286 4.354 4.640 -0.000 0.000 0.215 239 D C 1.661 177.995 176.300 0.056 0.000 1.047 239 D CA 2.207 56.238 54.000 0.052 0.000 0.920 239 D CB 0.191 41.014 40.800 0.038 0.000 1.186 239 D HN 0.658 nan 8.370 nan 0.000 0.482 240 E N -0.758 119.470 120.200 0.047 0.000 2.494 240 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 240 E C 0.829 177.465 176.600 0.059 0.000 1.074 240 E CA 0.112 56.541 56.400 0.048 0.000 0.867 240 E CB -0.018 29.704 29.700 0.036 0.000 0.924 240 E HN 0.335 nan 8.360 nan 0.000 0.502 241 R N -1.485 119.055 120.500 0.067 0.000 3.852 241 R HA -0.290 4.050 4.340 -0.000 0.000 0.396 241 R C -0.066 176.258 176.300 0.040 0.000 0.269 241 R CA 2.040 58.184 56.100 0.073 0.000 1.262 241 R CB -1.996 28.401 30.300 0.161 0.000 0.922 241 R HN 0.194 nan 8.270 nan 0.000 0.581 242 L N -4.321 116.939 121.223 0.062 0.000 2.612 242 L HA 0.567 4.907 4.340 -0.000 0.000 0.256 242 L C -0.580 176.329 176.870 0.065 0.000 0.949 242 L CA -1.403 53.460 54.840 0.039 0.000 0.867 242 L CB 2.069 44.125 42.059 -0.004 0.000 1.417 242 L HN 0.126 nan 8.230 nan 0.000 0.414 243 V N 1.930 121.871 119.914 0.046 0.000 2.382 243 V HA 0.349 4.469 4.120 -0.000 0.000 0.250 243 V C -0.338 175.789 176.094 0.054 0.000 1.069 243 V CA 0.743 63.072 62.300 0.047 0.000 1.130 243 V CB -1.299 30.543 31.823 0.031 0.000 1.165 243 V HN 0.796 nan 8.190 nan 0.000 0.483 244 D N 2.043 122.494 120.400 0.084 0.000 2.417 244 D HA -0.047 4.593 4.640 -0.000 0.000 0.144 244 D C -0.396 176.014 176.300 0.183 0.000 0.782 244 D CA -0.424 53.636 54.000 0.100 0.000 1.160 244 D CB 0.847 41.688 40.800 0.069 0.000 5.056 244 D HN 0.769 nan 8.370 nan 0.000 0.579 245 E N 2.436 122.741 120.200 0.175 0.000 2.383 245 E HA 0.387 4.737 4.350 -0.000 0.000 0.264 245 E C -1.011 175.780 176.600 0.318 0.000 1.050 245 E CA -0.246 56.285 56.400 0.218 0.000 0.896 245 E CB 0.797 30.586 29.700 0.147 0.000 0.982 245 E HN 0.420 nan 8.360 nan 0.000 0.424 246 Y N 0.934 121.361 120.300 0.211 0.000 2.615 246 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 246 Y C -0.961 175.056 175.900 0.196 0.000 1.089 246 Y CA -1.500 56.691 58.100 0.151 0.000 1.049 246 Y CB 1.216 39.717 38.460 0.069 0.000 1.296 246 Y HN 0.529 nan 8.280 nan 0.000 0.470 247 M N 3.659 123.236 119.600 -0.039 0.000 2.336 247 M HA 0.652 5.132 4.480 -0.000 0.000 0.342 247 M C -1.201 175.177 176.300 0.129 0.000 1.128 247 M CA -0.423 54.721 55.300 -0.259 0.000 1.016 247 M CB 1.396 33.408 32.600 -0.979 0.000 1.665 247 M HN 0.920 nan 8.290 nan 0.000 0.445 248 S N 4.679 120.512 115.700 0.221 0.000 2.542 248 S HA 0.526 4.996 4.470 -0.000 0.000 0.293 248 S C 0.285 175.076 174.600 0.319 0.000 1.089 248 S CA -1.025 57.366 58.200 0.320 0.000 0.961 248 S CB 1.539 64.970 63.200 0.384 0.000 1.062 248 S HN 0.893 nan 8.310 nan 0.000 0.483 249 L N 0.780 122.146 121.223 0.239 0.000 2.168 249 L HA 0.382 4.722 4.340 -0.000 0.000 0.203 249 L C 0.097 177.037 176.870 0.117 0.000 1.078 249 L CA 0.665 55.566 54.840 0.102 0.000 0.780 249 L CB -0.283 41.727 42.059 -0.081 0.000 0.939 249 L HN 0.515 nan 8.230 nan 0.000 0.451 250 L N -0.933 120.338 121.223 0.080 0.000 2.371 250 L HA 0.464 4.803 4.340 -0.000 0.000 0.262 250 L C -0.812 176.094 176.870 0.061 0.000 1.006 250 L CA -0.401 54.462 54.840 0.039 0.000 0.818 250 L CB 2.409 44.431 42.059 -0.061 0.000 1.354 250 L HN -0.164 nan 8.230 nan 0.000 0.415 251 T N 2.484 117.071 114.554 0.055 0.000 2.807 251 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 251 T C -0.841 173.876 174.700 0.028 0.000 0.993 251 T CA -0.372 61.769 62.100 0.068 0.000 0.970 251 T CB 1.923 70.847 68.868 0.092 0.000 0.950 251 T HN 0.325 nan 8.240 nan 0.000 0.441 252 L N 3.442 124.690 121.223 0.042 0.000 2.322 252 L HA 0.760 5.100 4.340 -0.000 0.000 0.281 252 L C 0.265 177.177 176.870 0.069 0.000 1.014 252 L CA 0.017 54.875 54.840 0.030 0.000 0.815 252 L CB 1.244 43.309 42.059 0.008 0.000 1.247 252 L HN 0.858 nan 8.230 nan 0.000 0.421 253 S N 1.059 116.779 115.700 0.033 0.000 3.516 253 S HA 0.434 4.904 4.470 -0.000 0.000 0.288 253 S C -0.302 174.295 174.600 -0.005 0.000 1.051 253 S CA -0.221 57.998 58.200 0.032 0.000 1.109 253 S CB 0.679 63.897 63.200 0.030 0.000 1.338 253 S HN 0.585 nan 8.310 nan 0.000 0.743 254 T N 2.575 117.124 114.554 -0.009 0.000 2.276 254 T HA 0.001 4.351 4.350 -0.000 0.000 0.202 254 T C 0.837 175.476 174.700 -0.101 0.000 1.117 254 T CA 0.704 62.782 62.100 -0.036 0.000 1.808 254 T CB -1.324 67.532 68.868 -0.020 0.000 1.045 254 T HN 0.496 nan 8.240 nan 0.000 0.441 255 I N 1.696 122.146 120.570 -0.199 0.000 3.806 255 I HA 0.228 4.398 4.170 -0.000 0.000 0.321 255 I C 1.092 176.923 176.117 -0.477 0.000 1.315 255 I CA 0.210 61.261 61.300 -0.416 0.000 1.148 255 I CB -0.478 37.078 38.000 -0.740 0.000 1.028 255 I HN 0.677 nan 8.210 nan 0.000 0.415 256 N N 1.676 120.245 118.700 -0.219 0.000 4.193 256 N HA 0.149 4.889 4.740 -0.000 0.000 0.161 256 N C -1.506 173.986 175.510 -0.029 0.000 1.406 256 N CA -0.239 52.749 53.050 -0.102 0.000 0.884 256 N CB 0.664 39.123 38.487 -0.047 0.000 1.738 256 N HN -0.045 nan 8.380 nan 0.000 0.780 257 M N 2.528 122.112 119.600 -0.025 0.000 2.465 257 M HA 0.461 4.941 4.480 -0.000 0.000 0.316 257 M C 0.748 177.046 176.300 -0.002 0.000 1.121 257 M CA -0.053 55.244 55.300 -0.005 0.000 0.934 257 M CB 1.679 34.276 32.600 -0.005 0.000 1.692 257 M HN 0.556 nan 8.290 nan 0.000 0.444 258 K N 1.139 121.542 120.400 0.005 0.000 8.679 258 K HA -0.232 4.088 4.320 -0.000 0.000 0.496 258 K C -0.744 175.862 176.600 0.009 0.000 0.364 258 K CA 1.942 58.233 56.287 0.006 0.000 1.960 258 K CB -0.426 32.075 32.500 0.002 0.000 0.676 258 K HN 0.721 nan 8.250 nan 0.000 0.974 259 E N -0.268 119.937 120.200 0.007 0.000 3.566 259 E HA 0.245 4.595 4.350 -0.000 0.000 0.329 259 E C -1.780 174.824 176.600 0.007 0.000 1.136 259 E CA 0.625 57.032 56.400 0.012 0.000 0.896 259 E CB 0.487 30.196 29.700 0.015 0.000 1.144 259 E HN 0.334 nan 8.360 nan 0.000 0.514 260 K N 0.521 120.928 120.400 0.011 0.000 3.244 260 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 260 K C -1.036 175.560 176.600 -0.007 0.000 1.016 260 K CA 1.313 57.605 56.287 0.007 0.000 0.754 260 K CB -1.566 30.940 32.500 0.010 0.000 1.326 260 K HN 0.539 nan 8.250 nan 0.000 0.465 261 S N -0.231 115.456 115.700 -0.022 0.000 2.564 261 S HA 0.816 5.286 4.470 -0.000 0.000 0.274 261 S C -0.815 173.751 174.600 -0.057 0.000 1.124 261 S CA -1.119 57.062 58.200 -0.031 0.000 0.869 261 S CB 2.421 65.607 63.200 -0.023 0.000 1.105 261 S HN 0.429 nan 8.310 nan 0.000 0.472 262 I N 0.262 120.800 120.570 -0.053 0.000 2.533 262 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 262 I C -1.103 174.984 176.117 -0.050 0.000 1.056 262 I CA -0.360 60.898 61.300 -0.069 0.000 1.057 262 I CB 2.018 39.974 38.000 -0.073 0.000 1.240 262 I HN 0.667 nan 8.210 nan 0.000 0.423 263 E N 7.252 127.424 120.200 -0.047 0.000 2.089 263 E HA 0.461 4.811 4.350 -0.000 0.000 0.284 263 E C -1.219 175.366 176.600 -0.025 0.000 1.023 263 E CA -0.069 56.313 56.400 -0.029 0.000 0.819 263 E CB 0.869 30.557 29.700 -0.019 0.000 1.076 263 E HN 0.594 nan 8.360 nan 0.000 0.396 264 I N 3.390 123.944 120.570 -0.026 0.000 2.465 264 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 264 I C 0.171 176.280 176.117 -0.013 0.000 1.014 264 I CA -0.428 60.855 61.300 -0.027 0.000 1.093 264 I CB 1.565 39.535 38.000 -0.051 0.000 1.267 264 I HN 0.226 nan 8.210 nan 0.000 0.431 265 Q N 3.966 123.769 119.800 0.004 0.000 2.458 265 Q HA 0.480 4.820 4.340 -0.000 0.000 0.282 265 Q C -1.001 175.027 176.000 0.047 0.000 1.106 265 Q CA -1.112 54.704 55.803 0.022 0.000 0.814 265 Q CB 2.028 30.784 28.738 0.030 0.000 1.425 265 Q HN 0.517 nan 8.270 nan 0.000 0.437 266 N N -0.267 118.478 118.700 0.075 0.000 2.479 266 N HA 0.104 4.844 4.740 -0.000 0.000 0.257 266 N C -0.029 175.584 175.510 0.172 0.000 1.232 266 N CA 0.048 53.193 53.050 0.158 0.000 0.920 266 N CB 0.694 39.296 38.487 0.192 0.000 1.105 266 N HN 0.605 nan 8.380 nan 0.000 0.444 267 G N 0.701 109.666 108.800 0.274 0.000 2.531 267 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.253 267 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.253 267 G C 0.707 175.740 174.900 0.222 0.000 1.439 267 G CA -0.224 45.030 45.100 0.256 0.000 1.056 267 G HN 0.764 nan 8.290 nan 0.000 0.555 268 N N -0.688 118.137 118.700 0.208 0.000 2.322 268 N HA 0.013 4.753 4.740 -0.000 0.000 0.194 268 N C 1.503 177.126 175.510 0.189 0.000 1.126 268 N CA 0.390 53.511 53.050 0.117 0.000 0.845 268 N CB -0.465 38.065 38.487 0.073 0.000 0.976 268 N HN 0.497 nan 8.380 nan 0.000 0.475 269 F N -0.831 119.251 119.950 0.221 0.000 2.236 269 F HA -0.051 4.476 4.527 -0.000 0.000 0.302 269 F C 1.498 177.567 175.800 0.448 0.000 1.073 269 F CA 0.408 58.606 58.000 0.331 0.000 1.336 269 F CB -0.460 38.692 39.000 0.252 0.000 1.040 269 F HN -0.003 nan 8.300 nan 0.000 0.507 270 L N 1.248 122.148 121.223 -0.538 0.000 2.131 270 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 270 L C 2.768 179.635 176.870 -0.005 0.000 1.092 270 L CA 1.341 55.973 54.840 -0.346 0.000 0.759 270 L CB -1.283 40.459 42.059 -0.529 0.000 0.903 270 L HN 0.333 nan 8.230 nan 0.000 0.435 271 R N -1.168 119.312 120.500 -0.034 0.000 2.159 271 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 271 R C 1.822 177.989 176.300 -0.223 0.000 1.131 271 R CA 1.531 57.535 56.100 -0.160 0.000 0.982 271 R CB -0.274 29.850 30.300 -0.293 0.000 0.868 271 R HN 0.301 nan 8.270 nan 0.000 0.453 272 F N -1.186 118.771 119.950 0.012 0.000 2.797 272 F HA 0.110 4.637 4.527 -0.000 0.000 0.302 272 F C 0.978 176.654 175.800 -0.208 0.000 1.130 272 F CA 0.268 58.203 58.000 -0.108 0.000 1.387 272 F CB 0.229 39.112 39.000 -0.195 0.000 1.107 272 F HN -0.056 nan 8.300 nan 0.000 0.577 273 F N -0.058 119.931 119.950 0.065 0.000 2.731 273 F HA 0.211 4.738 4.527 -0.000 0.000 0.298 273 F C 0.878 176.670 175.800 -0.014 0.000 1.106 273 F CA -0.050 57.971 58.000 0.035 0.000 1.329 273 F CB 0.006 39.038 39.000 0.054 0.000 1.100 273 F HN -0.338 nan 8.300 nan 0.000 0.592 274 K N 0.164 120.617 120.400 0.089 0.000 2.185 274 K HA 0.302 4.622 4.320 -0.000 0.000 0.240 274 K C -0.972 175.610 176.600 -0.029 0.000 0.983 274 K CA -1.004 55.297 56.287 0.022 0.000 0.873 274 K CB 1.043 33.537 32.500 -0.009 0.000 1.118 274 K HN -0.237 nan 8.250 nan 0.000 0.441 275 D N 1.034 121.419 120.400 -0.026 0.000 2.210 275 D HA 0.145 4.785 4.640 -0.000 0.000 0.249 275 D C -0.076 176.195 176.300 -0.049 0.000 1.062 275 D CA -0.251 53.726 54.000 -0.038 0.000 0.891 275 D CB 0.730 41.517 40.800 -0.022 0.000 1.186 275 D HN 0.396 nan 8.370 nan 0.000 0.432 276 N N 0.000 118.666 118.700 -0.057 0.000 1.763 276 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 276 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 276 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 276 N HN 0.000 nan 8.380 nan 0.000 0.667