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 3gly_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLDSWLSNE ATVARTAILN NIGADGAWVS GADSGIVVAS PSTDNPDYFY DATA SEQUENCE TWTRDSGLVI KTLVDLFRNG DTDLLSTIEH YISSQAIIQG VSNPSGDLSS DATA SEQUENCE GXGLGEPKFN VDETAYTGSW GRPQRDGPAL RATAMIGFGQ WLLDNGYTSA DATA SEQUENCE ATEIVWPLVR NDLSYVAQYW NQTGYDLWEE VNGSSFFTIA VQHRALVEGS DATA SEQUENCE AFATAVGSSC SWCDSQAPQI LcYLQSFWTG SYILANFDSS RSGKDTNTLL DATA SEQUENCE GSIHTFDPEA GcDDSTFQPc SPRALANHKE VVDSFRSIYT LNDGLSDSEA DATA SEQUENCE VAVGRYPEDS YYNGNPWFLC TLAAAEQLYD ALYQWDKQGS LEITDVSLDF DATA SEQUENCE FKALYSGAAT GTYSSSSSTY SSIVSAVKTF ADGFVSIVET HAASNGSLSE DATA SEQUENCE QFDKSDGDEL SARDLTWSYA ALLTANNRRN SVVPPSWGET SASSVPGTcA DATA SEQUENCE ATSASGTYSS VTVTSWPSIV A 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 T N -0.239 114.350 114.554 0.058 0.000 2.668 2 T HA -0.069 4.279 4.350 -0.003 0.000 0.262 2 T C 1.891 176.665 174.700 0.124 0.000 1.045 2 T CA 2.226 64.368 62.100 0.070 0.000 1.152 2 T CB -0.479 68.405 68.868 0.026 0.000 0.864 2 T HN 0.582 nan 8.240 nan 0.000 0.419 3 L N 1.357 122.644 121.223 0.107 0.000 1.970 3 L HA -0.024 4.315 4.340 -0.003 0.000 0.212 3 L C 2.162 179.151 176.870 0.199 0.000 1.071 3 L CA 2.448 57.385 54.840 0.161 0.000 0.751 3 L CB -1.169 40.961 42.059 0.118 0.000 0.889 3 L HN 0.329 nan 8.230 nan 0.000 0.432 4 D N -1.450 119.028 120.400 0.129 0.000 2.133 4 D HA -0.223 4.416 4.640 -0.003 0.000 0.195 4 D C 2.315 178.669 176.300 0.090 0.000 0.997 4 D CA 1.605 55.663 54.000 0.096 0.000 0.840 4 D CB -0.079 40.760 40.800 0.066 0.000 0.947 4 D HN 0.340 nan 8.370 nan 0.000 0.452 5 S N -1.248 114.516 115.700 0.106 0.000 2.371 5 S HA -0.118 4.350 4.470 -0.003 0.000 0.224 5 S C 1.539 176.200 174.600 0.101 0.000 1.029 5 S CA 0.670 58.921 58.200 0.086 0.000 0.978 5 S CB -0.342 62.909 63.200 0.084 0.000 0.833 5 S HN 0.491 nan 8.310 nan 0.000 0.466 6 W N 2.056 123.359 121.300 0.006 0.000 2.358 6 W HA -0.045 4.613 4.660 -0.003 0.000 0.303 6 W C 1.702 178.227 176.519 0.011 0.000 1.208 6 W CA 1.219 58.567 57.345 0.006 0.000 1.274 6 W CB -0.463 28.999 29.460 0.002 0.000 1.138 6 W HN 0.242 nan 8.180 nan 0.000 0.515 7 L N 0.007 121.255 121.223 0.042 0.000 2.083 7 L HA -0.259 4.079 4.340 -0.003 0.000 0.209 7 L C 2.620 179.377 176.870 -0.188 0.000 1.083 7 L CA 1.670 56.439 54.840 -0.119 0.000 0.752 7 L CB -0.999 41.109 42.059 0.082 0.000 0.899 7 L HN -0.101 nan 8.230 nan 0.000 0.433 8 S N -0.450 115.182 115.700 -0.113 0.000 2.368 8 S HA -0.188 4.280 4.470 -0.003 0.000 0.225 8 S C 1.787 176.295 174.600 -0.154 0.000 1.030 8 S CA 1.298 59.438 58.200 -0.100 0.000 0.999 8 S CB -0.346 62.821 63.200 -0.054 0.000 0.844 8 S HN 0.445 nan 8.310 nan 0.000 0.459 9 N N 0.717 119.295 118.700 -0.204 0.000 2.106 9 N HA -0.140 4.598 4.740 -0.003 0.000 0.188 9 N C 1.829 177.137 175.510 -0.336 0.000 1.029 9 N CA 1.209 54.116 53.050 -0.238 0.000 0.848 9 N CB -0.133 38.218 38.487 -0.227 0.000 1.007 9 N HN 0.215 nan 8.380 nan 0.000 0.423 10 E N 1.008 120.859 120.200 -0.582 0.000 2.110 10 E HA -0.042 4.306 4.350 -0.003 0.000 0.193 10 E C 1.737 178.155 176.600 -0.305 0.000 0.988 10 E CA 1.213 57.242 56.400 -0.619 0.000 0.804 10 E CB -0.433 28.569 29.700 -1.163 0.000 0.745 10 E HN 0.397 nan 8.360 nan 0.000 0.458 11 A N -0.570 122.106 122.820 -0.240 0.000 1.940 11 A HA -0.199 4.120 4.320 -0.003 0.000 0.219 11 A C 2.399 179.915 177.584 -0.113 0.000 1.176 11 A CA 2.149 54.110 52.037 -0.127 0.000 0.631 11 A CB -0.919 18.025 19.000 -0.095 0.000 0.814 11 A HN 0.349 nan 8.150 nan 0.000 0.446 12 T N -0.590 113.884 114.554 -0.133 0.000 2.812 12 T HA -0.069 4.280 4.350 -0.003 0.000 0.264 12 T C 1.886 176.504 174.700 -0.137 0.000 1.042 12 T CA 1.435 63.464 62.100 -0.120 0.000 1.140 12 T CB -0.346 68.457 68.868 -0.108 0.000 0.870 12 T HN 0.165 nan 8.240 nan 0.000 0.445 13 V N 1.858 121.682 119.914 -0.150 0.000 2.343 13 V HA -0.144 3.974 4.120 -0.003 0.000 0.247 13 V C 2.903 178.859 176.094 -0.229 0.000 1.051 13 V CA 1.638 63.843 62.300 -0.158 0.000 1.036 13 V CB -1.215 30.539 31.823 -0.114 0.000 0.654 13 V HN 0.512 nan 8.190 nan 0.000 0.451 14 A N 0.072 122.802 122.820 -0.149 0.000 1.902 14 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 14 A C 2.427 179.906 177.584 -0.175 0.000 1.181 14 A CA 2.110 54.083 52.037 -0.108 0.000 0.623 14 A CB -0.563 18.514 19.000 0.128 0.000 0.818 14 A HN 0.489 nan 8.150 nan 0.000 0.443 15 R N -0.876 119.544 120.500 -0.134 0.000 2.066 15 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 15 R C 2.159 178.344 176.300 -0.192 0.000 1.131 15 R CA 2.028 58.052 56.100 -0.127 0.000 0.955 15 R CB -0.573 29.669 30.300 -0.098 0.000 0.851 15 R HN 0.495 nan 8.270 nan 0.000 0.432 16 T N 0.719 115.135 114.554 -0.230 0.000 2.708 16 T HA -0.104 4.244 4.350 -0.003 0.000 0.266 16 T C 1.860 176.307 174.700 -0.422 0.000 1.037 16 T CA 1.384 63.314 62.100 -0.285 0.000 1.146 16 T CB -0.362 68.351 68.868 -0.258 0.000 0.865 16 T HN 0.453 nan 8.240 nan 0.000 0.435 17 A N 1.135 123.648 122.820 -0.512 0.000 1.908 17 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 17 A C 2.299 179.623 177.584 -0.435 0.000 1.181 17 A CA 1.321 52.957 52.037 -0.669 0.000 0.627 17 A CB -0.862 17.535 19.000 -1.004 0.000 0.818 17 A HN 0.529 nan 8.150 nan 0.000 0.445 18 I N -0.319 120.073 120.570 -0.297 0.000 2.142 18 I HA -0.281 3.887 4.170 -0.003 0.000 0.240 18 I C 2.317 178.357 176.117 -0.128 0.000 1.078 18 I CA 1.368 62.611 61.300 -0.096 0.000 1.343 18 I CB -0.432 37.553 38.000 -0.025 0.000 1.046 18 I HN 0.287 nan 8.210 nan 0.000 0.405 19 L N 0.636 121.747 121.223 -0.187 0.000 2.187 19 L HA -0.226 4.112 4.340 -0.003 0.000 0.213 19 L C 1.977 178.717 176.870 -0.217 0.000 1.100 19 L CA 1.024 55.756 54.840 -0.180 0.000 0.765 19 L CB -0.818 41.132 42.059 -0.182 0.000 0.904 19 L HN 0.363 nan 8.230 nan 0.000 0.437 20 N N 0.152 118.634 118.700 -0.364 0.000 2.459 20 N HA -0.112 4.627 4.740 -0.003 0.000 0.181 20 N C 0.954 176.361 175.510 -0.172 0.000 1.046 20 N CA 0.905 53.652 53.050 -0.504 0.000 0.904 20 N CB -0.262 37.429 38.487 -1.327 0.000 0.964 20 N HN 0.498 nan 8.380 nan 0.000 0.444 21 N N -0.220 118.453 118.700 -0.045 0.000 2.235 21 N HA 0.229 4.968 4.740 -0.003 0.000 0.209 21 N C -0.569 174.976 175.510 0.060 0.000 1.122 21 N CA -0.042 53.079 53.050 0.119 0.000 0.845 21 N CB 0.979 39.603 38.487 0.227 0.000 1.004 21 N HN 0.074 nan 8.380 nan 0.000 0.499 22 I N 0.362 120.934 120.570 0.004 0.000 2.474 22 I HA 0.331 4.500 4.170 -0.003 0.000 0.294 22 I C 0.759 176.876 176.117 -0.000 0.000 1.005 22 I CA -0.987 60.313 61.300 -0.000 0.000 1.113 22 I CB 1.846 39.832 38.000 -0.023 0.000 1.289 22 I HN -0.101 nan 8.210 nan 0.000 0.436 23 G N 2.983 111.785 108.800 0.003 0.000 2.572 23 G HA2 0.443 4.401 3.960 -0.003 0.000 0.261 23 G HA3 0.443 4.401 3.960 -0.003 0.000 0.261 23 G C 0.414 175.313 174.900 -0.002 0.000 1.197 23 G CA -0.242 44.856 45.100 -0.003 0.000 0.870 23 G HN 0.794 nan 8.290 nan 0.000 0.548 24 A N -0.437 122.365 122.820 -0.030 0.000 2.465 24 A HA 0.333 4.652 4.320 -0.003 0.000 0.255 24 A C 1.074 178.648 177.584 -0.016 0.000 1.274 24 A CA 0.110 52.130 52.037 -0.029 0.000 0.920 24 A CB 0.306 19.273 19.000 -0.055 0.000 1.033 24 A HN 0.462 nan 8.150 nan 0.000 0.516 25 D N -0.130 120.262 120.400 -0.014 0.000 2.469 25 D HA 0.128 4.767 4.640 -0.003 0.000 0.213 25 D C 1.041 177.322 176.300 -0.032 0.000 1.135 25 D CA 0.329 54.318 54.000 -0.019 0.000 0.834 25 D CB 0.561 41.348 40.800 -0.021 0.000 1.009 25 D HN 0.370 nan 8.370 nan 0.000 0.507 26 G N 0.776 109.560 108.800 -0.028 0.000 2.225 26 G HA2 0.185 4.143 3.960 -0.003 0.000 0.245 26 G HA3 0.185 4.143 3.960 -0.003 0.000 0.245 26 G C 1.205 176.088 174.900 -0.028 0.000 1.249 26 G CA 0.333 45.401 45.100 -0.053 0.000 0.919 26 G HN 0.110 nan 8.290 nan 0.000 0.486 27 A N 3.105 125.853 122.820 -0.120 0.000 2.015 27 A HA -0.014 4.304 4.320 -0.003 0.000 0.219 27 A C 1.673 179.349 177.584 0.154 0.000 1.163 27 A CA 0.988 52.988 52.037 -0.060 0.000 0.646 27 A CB -0.207 18.666 19.000 -0.212 0.000 0.806 27 A HN 0.776 nan 8.150 nan 0.000 0.448 28 W N -0.701 120.626 121.300 0.045 0.000 3.211 28 W HA 0.274 4.932 4.660 -0.003 0.000 0.292 28 W C 0.918 177.527 176.519 0.149 0.000 1.268 28 W CA 0.611 58.000 57.345 0.074 0.000 1.702 28 W CB -0.382 29.120 29.460 0.070 0.000 1.092 28 W HN 0.289 nan 8.180 nan 0.000 0.643 29 V N -1.690 118.437 119.914 0.356 0.000 2.778 29 V HA 0.345 4.463 4.120 -0.003 0.000 0.356 29 V C 0.428 176.713 176.094 0.318 0.000 1.283 29 V CA -0.705 61.840 62.300 0.410 0.000 1.247 29 V CB -0.082 31.908 31.823 0.278 0.000 1.408 29 V HN -0.100 nan 8.190 nan 0.000 0.620 30 S N 1.548 117.390 115.700 0.237 0.000 2.596 30 S HA 0.431 4.899 4.470 -0.003 0.000 0.298 30 S C 1.565 176.293 174.600 0.213 0.000 1.255 30 S CA 1.670 59.965 58.200 0.158 0.000 1.083 30 S CB -0.049 63.211 63.200 0.100 0.000 0.837 30 S HN 2.136 nan 8.310 nan 0.000 0.499 31 G N 3.005 111.900 108.800 0.158 0.000 2.316 31 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.203 31 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.203 31 G C 0.183 175.147 174.900 0.105 0.000 0.999 31 G CA -0.074 45.124 45.100 0.163 0.000 0.649 31 G HN 1.367 nan 8.290 nan 0.000 0.489 32 A N 0.651 123.512 122.820 0.068 0.000 2.401 32 A HA 0.555 4.874 4.320 -0.003 0.000 0.259 32 A C 0.375 177.944 177.584 -0.025 0.000 1.103 32 A CA 0.550 52.562 52.037 -0.041 0.000 0.789 32 A CB 0.399 19.341 19.000 -0.096 0.000 1.035 32 A HN 0.322 nan 8.150 nan 0.000 0.491 33 D N 0.867 121.242 120.400 -0.042 0.000 2.384 33 D HA 0.131 4.770 4.640 -0.003 0.000 0.244 33 D C 0.536 176.804 176.300 -0.052 0.000 1.251 33 D CA 0.320 54.293 54.000 -0.046 0.000 0.961 33 D CB 0.911 41.679 40.800 -0.054 0.000 1.116 33 D HN 0.438 nan 8.370 nan 0.000 0.484 34 S N -0.572 115.080 115.700 -0.079 0.000 2.509 34 S HA 0.383 4.851 4.470 -0.003 0.000 0.287 34 S C 0.995 175.570 174.600 -0.042 0.000 1.248 34 S CA 0.725 58.856 58.200 -0.115 0.000 1.089 34 S CB -0.509 62.552 63.200 -0.232 0.000 0.900 34 S HN 0.662 nan 8.310 nan 0.000 0.496 35 G N 4.363 113.186 108.800 0.038 0.000 2.175 35 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.244 35 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.244 35 G C 0.065 175.026 174.900 0.101 0.000 0.982 35 G CA -0.045 45.118 45.100 0.104 0.000 0.641 35 G HN 0.660 nan 8.290 nan 0.000 0.527 36 I N 1.965 122.559 120.570 0.041 0.000 2.352 36 I HA 0.331 4.500 4.170 -0.003 0.000 0.290 36 I C 0.812 176.950 176.117 0.034 0.000 1.036 36 I CA -0.723 60.594 61.300 0.030 0.000 1.336 36 I CB 1.115 39.097 38.000 -0.031 0.000 1.407 36 I HN -0.095 nan 8.210 nan 0.000 0.497 37 V N 7.902 127.857 119.914 0.070 0.000 2.385 37 V HA 0.234 4.352 4.120 -0.003 0.000 0.269 37 V C 0.415 176.556 176.094 0.078 0.000 1.043 37 V CA -0.630 61.707 62.300 0.062 0.000 0.906 37 V CB 1.432 33.285 31.823 0.050 0.000 0.995 37 V HN 0.403 nan 8.190 nan 0.000 0.467 38 V N 4.565 124.517 119.914 0.063 0.000 2.509 38 V HA 0.406 4.524 4.120 -0.003 0.000 0.284 38 V C 1.354 177.575 176.094 0.211 0.000 1.047 38 V CA 0.354 62.694 62.300 0.066 0.000 0.952 38 V CB 1.187 32.954 31.823 -0.095 0.000 0.988 38 V HN 0.981 nan 8.190 nan 0.000 0.469 39 A N 3.659 126.678 122.820 0.332 0.000 1.865 39 A HA 0.002 4.320 4.320 -0.003 0.000 0.217 39 A C 1.217 179.029 177.584 0.381 0.000 1.191 39 A CA 2.007 54.271 52.037 0.379 0.000 0.623 39 A CB -0.126 19.113 19.000 0.398 0.000 0.826 39 A HN 0.980 nan 8.150 nan 0.000 0.444 40 S N -2.992 112.953 115.700 0.408 0.000 2.565 40 S HA 0.521 4.989 4.470 -0.003 0.000 0.269 40 S C -2.841 171.985 174.600 0.376 0.000 1.153 40 S CA -0.655 57.754 58.200 0.349 0.000 0.835 40 S CB 1.777 65.148 63.200 0.285 0.000 1.122 40 S HN -0.032 nan 8.310 nan 0.000 0.462 41 P HA 0.136 nan 4.420 nan 0.000 0.245 41 P C 0.235 177.658 177.300 0.204 0.000 1.212 41 P CA 0.158 63.471 63.100 0.356 0.000 0.774 41 P CB -0.166 31.659 31.700 0.208 0.000 0.999 42 S N 0.566 116.364 115.700 0.163 0.000 2.465 42 S HA 0.153 4.621 4.470 -0.003 0.000 0.280 42 S C 1.345 176.031 174.600 0.144 0.000 1.232 42 S CA 0.067 58.309 58.200 0.070 0.000 1.066 42 S CB -0.232 62.961 63.200 -0.012 0.000 0.929 42 S HN 0.241 nan 8.310 nan 0.000 0.494 43 T N 1.068 115.636 114.554 0.022 0.000 3.014 43 T HA 0.243 4.591 4.350 -0.003 0.000 0.250 43 T C -0.128 174.607 174.700 0.059 0.000 1.060 43 T CA -0.093 62.004 62.100 -0.006 0.000 1.040 43 T CB -0.037 68.690 68.868 -0.235 0.000 0.971 43 T HN 0.637 nan 8.240 nan 0.000 0.497 44 D N 1.931 122.362 120.400 0.052 0.000 2.819 44 D HA 0.246 4.885 4.640 -0.003 0.000 0.232 44 D C -0.933 175.414 176.300 0.078 0.000 1.160 44 D CA -0.836 53.208 54.000 0.074 0.000 0.858 44 D CB 1.064 41.884 40.800 0.034 0.000 1.610 44 D HN -0.007 nan 8.370 nan 0.000 0.481 45 N N 1.787 120.561 118.700 0.124 0.000 2.637 45 N HA -0.105 4.633 4.740 -0.003 0.000 0.287 45 N C -2.341 173.220 175.510 0.085 0.000 1.130 45 N CA 0.450 53.580 53.050 0.134 0.000 0.764 45 N CB -0.812 37.730 38.487 0.091 0.000 0.935 45 N HN 0.423 nan 8.380 nan 0.000 0.558 46 P HA 0.280 nan 4.420 nan 0.000 0.283 46 P C -0.609 176.881 177.300 0.317 0.000 1.278 46 P CA -0.326 62.944 63.100 0.283 0.000 0.834 46 P CB 1.006 32.940 31.700 0.390 0.000 1.150 47 D N 0.119 120.817 120.400 0.496 0.000 2.428 47 D HA 0.142 4.781 4.640 -0.003 0.000 0.221 47 D C -0.771 176.043 176.300 0.856 0.000 1.123 47 D CA -0.264 54.051 54.000 0.525 0.000 0.869 47 D CB -0.306 40.755 40.800 0.434 0.000 1.032 47 D HN 0.132 nan 8.370 nan 0.000 0.506 48 Y N 2.685 123.265 120.300 0.467 0.000 2.584 48 Y HA 0.240 4.789 4.550 -0.003 0.000 0.254 48 Y C 0.193 176.405 175.900 0.520 0.000 1.177 48 Y CA -0.914 57.556 58.100 0.615 0.000 1.216 48 Y CB -0.270 38.435 38.460 0.408 0.000 1.172 48 Y HN 0.373 nan 8.280 nan 0.000 0.529 49 F N 1.826 121.862 119.950 0.143 0.000 2.661 49 F HA 0.305 4.830 4.527 -0.004 0.000 0.356 49 F C -1.101 174.306 175.800 -0.655 0.000 1.244 49 F CA -0.353 57.555 58.000 -0.154 0.000 1.290 49 F CB -0.856 38.050 39.000 -0.157 0.000 1.677 49 F HN -0.112 nan 8.300 nan 0.000 0.649 50 Y N -0.407 119.851 120.300 -0.070 0.000 2.705 50 Y HA 0.403 4.951 4.550 -0.004 0.000 0.332 50 Y C -0.152 175.663 175.900 -0.141 0.000 1.221 50 Y CA -1.425 56.507 58.100 -0.280 0.000 1.059 50 Y CB 1.516 39.497 38.460 -0.799 0.000 1.298 50 Y HN -0.035 nan 8.280 nan 0.000 0.459 51 T N 1.961 116.503 114.554 -0.019 0.000 2.809 51 T HA 0.379 4.728 4.350 -0.003 0.000 0.284 51 T C -1.529 173.213 174.700 0.070 0.000 0.992 51 T CA -0.336 61.826 62.100 0.103 0.000 0.957 51 T CB 0.320 69.225 68.868 0.063 0.000 0.942 51 T HN 0.464 nan 8.240 nan 0.000 0.439 52 W N 3.769 125.097 121.300 0.046 0.000 2.469 52 W HA 0.233 4.892 4.660 -0.001 0.000 0.320 52 W C 1.227 177.771 176.519 0.042 0.000 1.086 52 W CA -0.723 56.630 57.345 0.015 0.000 1.211 52 W CB 1.879 31.326 29.460 -0.022 0.000 1.298 52 W HN 0.690 nan 8.180 nan 0.000 0.525 53 T N 1.798 116.503 114.554 0.253 0.000 2.746 53 T HA -0.244 4.104 4.350 -0.003 0.000 0.267 53 T C 1.987 176.757 174.700 0.116 0.000 1.039 53 T CA 1.384 63.594 62.100 0.184 0.000 1.142 53 T CB -0.043 68.920 68.868 0.159 0.000 0.866 53 T HN 0.413 nan 8.240 nan 0.000 0.444 54 R N 1.158 121.713 120.500 0.091 0.000 2.070 54 R HA -0.167 4.171 4.340 -0.003 0.000 0.232 54 R C 2.216 178.384 176.300 -0.219 0.000 1.138 54 R CA 2.292 58.352 56.100 -0.067 0.000 0.936 54 R CB -0.630 29.605 30.300 -0.108 0.000 0.839 54 R HN 0.306 nan 8.270 nan 0.000 0.429 55 D N -0.170 120.107 120.400 -0.205 0.000 2.106 55 D HA -0.157 4.482 4.640 -0.003 0.000 0.191 55 D C 1.806 178.010 176.300 -0.159 0.000 0.997 55 D CA 2.392 56.226 54.000 -0.276 0.000 0.834 55 D CB -0.090 40.678 40.800 -0.053 0.000 0.956 55 D HN 0.283 nan 8.370 nan 0.000 0.448 56 S N -0.693 115.000 115.700 -0.013 0.000 2.382 56 S HA -0.070 4.398 4.470 -0.003 0.000 0.228 56 S C 2.093 176.596 174.600 -0.162 0.000 1.027 56 S CA 1.063 59.247 58.200 -0.027 0.000 0.991 56 S CB -0.784 62.521 63.200 0.174 0.000 0.823 56 S HN 0.493 nan 8.310 nan 0.000 0.469 57 G N 1.854 110.603 108.800 -0.086 0.000 2.421 57 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.216 57 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.216 57 G C 1.349 176.140 174.900 -0.182 0.000 1.171 57 G CA 0.568 45.610 45.100 -0.097 0.000 0.775 57 G HN 0.424 nan 8.290 nan 0.000 0.543 58 L N 0.138 121.219 121.223 -0.237 0.000 2.017 58 L HA -0.087 4.252 4.340 -0.003 0.000 0.208 58 L C 3.017 179.792 176.870 -0.158 0.000 1.073 58 L CA 0.558 55.242 54.840 -0.259 0.000 0.745 58 L CB -0.533 41.234 42.059 -0.486 0.000 0.894 58 L HN 0.091 nan 8.230 nan 0.000 0.432 59 V N -0.012 119.801 119.914 -0.168 0.000 2.343 59 V HA -0.272 3.847 4.120 -0.003 0.000 0.247 59 V C 2.382 178.380 176.094 -0.161 0.000 1.051 59 V CA 1.415 63.655 62.300 -0.100 0.000 1.036 59 V CB -0.316 31.463 31.823 -0.074 0.000 0.654 59 V HN 0.295 nan 8.190 nan 0.000 0.451 60 I N 0.357 120.746 120.570 -0.302 0.000 2.315 60 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 60 I C 2.458 178.431 176.117 -0.239 0.000 1.117 60 I CA 1.579 62.633 61.300 -0.409 0.000 1.404 60 I CB -1.058 36.388 38.000 -0.923 0.000 1.071 60 I HN 0.363 nan 8.210 nan 0.000 0.419 61 K N 1.483 121.788 120.400 -0.159 0.000 2.057 61 K HA -0.137 4.182 4.320 -0.003 0.000 0.207 61 K C 1.952 178.547 176.600 -0.009 0.000 1.049 61 K CA 1.926 58.180 56.287 -0.055 0.000 0.931 61 K CB -0.457 32.033 32.500 -0.017 0.000 0.714 61 K HN 0.195 nan 8.250 nan 0.000 0.440 62 T N 1.470 116.022 114.554 -0.003 0.000 2.708 62 T HA -0.082 4.267 4.350 -0.003 0.000 0.266 62 T C 1.683 176.388 174.700 0.008 0.000 1.037 62 T CA 1.571 63.695 62.100 0.039 0.000 1.146 62 T CB -0.209 68.704 68.868 0.074 0.000 0.865 62 T HN 0.128 nan 8.240 nan 0.000 0.435 63 L N 0.732 121.925 121.223 -0.050 0.000 2.093 63 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 63 L C 2.696 179.539 176.870 -0.045 0.000 1.085 63 L CA 0.834 55.631 54.840 -0.071 0.000 0.755 63 L CB -0.802 41.169 42.059 -0.147 0.000 0.904 63 L HN 0.152 nan 8.230 nan 0.000 0.435 64 V N 0.006 119.885 119.914 -0.058 0.000 2.332 64 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 64 V C 2.131 178.298 176.094 0.121 0.000 1.055 64 V CA 1.952 64.263 62.300 0.017 0.000 1.038 64 V CB -0.489 31.348 31.823 0.023 0.000 0.651 64 V HN 0.436 nan 8.190 nan 0.000 0.450 65 D N -0.166 120.287 120.400 0.087 0.000 2.144 65 D HA -0.088 4.551 4.640 -0.003 0.000 0.200 65 D C 2.163 178.510 176.300 0.077 0.000 0.978 65 D CA 1.031 55.087 54.000 0.094 0.000 0.833 65 D CB -0.185 40.665 40.800 0.084 0.000 0.961 65 D HN 0.336 nan 8.370 nan 0.000 0.470 66 L N -0.213 121.048 121.223 0.063 0.000 2.046 66 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 66 L C 2.378 179.272 176.870 0.041 0.000 1.077 66 L CA 0.799 55.663 54.840 0.040 0.000 0.747 66 L CB -0.441 41.632 42.059 0.023 0.000 0.896 66 L HN -0.002 nan 8.230 nan 0.000 0.432 67 F N 1.121 121.012 119.950 -0.097 0.000 2.075 67 F HA -0.218 4.307 4.527 -0.002 0.000 0.297 67 F C 2.721 178.434 175.800 -0.144 0.000 1.113 67 F CA 1.542 59.447 58.000 -0.158 0.000 1.218 67 F CB -0.196 38.662 39.000 -0.237 0.000 0.984 67 F HN -0.157 nan 8.300 nan 0.000 0.472 68 R N 0.090 120.550 120.500 -0.067 0.000 2.152 68 R HA -0.141 4.197 4.340 -0.003 0.000 0.232 68 R C 1.308 177.578 176.300 -0.051 0.000 1.117 68 R CA 1.294 57.361 56.100 -0.055 0.000 0.981 68 R CB -0.512 29.890 30.300 0.170 0.000 0.870 68 R HN 0.314 nan 8.270 nan 0.000 0.451 69 N N -0.742 117.932 118.700 -0.043 0.000 2.461 69 N HA 0.026 4.765 4.740 -0.003 0.000 0.188 69 N C 0.827 176.297 175.510 -0.067 0.000 1.134 69 N CA 1.026 54.060 53.050 -0.025 0.000 0.878 69 N CB 1.304 39.794 38.487 0.004 0.000 0.972 69 N HN 0.460 nan 8.380 nan 0.000 0.456 70 G N 0.140 108.850 108.800 -0.150 0.000 2.229 70 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.189 70 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.189 70 G C -0.182 174.621 174.900 -0.163 0.000 1.000 70 G CA -0.276 44.730 45.100 -0.157 0.000 0.663 70 G HN 0.296 nan 8.290 nan 0.000 0.493 71 D N 2.418 122.736 120.400 -0.137 0.000 2.608 71 D HA 0.331 4.969 4.640 -0.003 0.000 0.224 71 D C 2.175 178.454 176.300 -0.034 0.000 1.123 71 D CA 0.740 54.701 54.000 -0.065 0.000 1.030 71 D CB 0.025 40.813 40.800 -0.020 0.000 1.093 71 D HN 0.394 nan 8.370 nan 0.000 0.497 72 T N -1.495 112.991 114.554 -0.114 0.000 2.849 72 T HA -0.189 4.160 4.350 -0.003 0.000 0.270 72 T C 1.287 176.065 174.700 0.131 0.000 1.066 72 T CA 0.744 62.808 62.100 -0.060 0.000 1.130 72 T CB 0.053 68.859 68.868 -0.104 0.000 0.864 72 T HN 0.107 nan 8.240 nan 0.000 0.481 73 D N 1.228 121.650 120.400 0.037 0.000 2.384 73 D HA 0.032 4.671 4.640 -0.003 0.000 0.222 73 D C 1.557 177.832 176.300 -0.042 0.000 0.976 73 D CA 0.505 54.501 54.000 -0.006 0.000 0.915 73 D CB -0.121 40.658 40.800 -0.035 0.000 0.896 73 D HN 0.472 nan 8.370 nan 0.000 0.523 74 L N 0.242 121.467 121.223 0.003 0.000 2.591 74 L HA 0.010 4.349 4.340 -0.003 0.000 0.228 74 L C 2.040 178.676 176.870 -0.389 0.000 1.133 74 L CA -0.245 54.506 54.840 -0.149 0.000 0.880 74 L CB -0.009 41.996 42.059 -0.090 0.000 1.033 74 L HN -0.001 nan 8.230 nan 0.000 0.450 75 L N 0.430 121.432 121.223 -0.368 0.000 1.990 75 L HA -0.264 4.074 4.340 -0.003 0.000 0.213 75 L C 2.798 179.264 176.870 -0.673 0.000 1.072 75 L CA 2.463 56.907 54.840 -0.659 0.000 0.755 75 L CB -0.567 41.315 42.059 -0.295 0.000 0.889 75 L HN 0.412 nan 8.230 nan 0.000 0.432 76 S N -2.645 112.739 115.700 -0.527 0.000 2.399 76 S HA -0.195 4.273 4.470 -0.003 0.000 0.231 76 S C 1.860 175.865 174.600 -0.992 0.000 1.022 76 S CA 1.512 59.275 58.200 -0.728 0.000 0.983 76 S CB -1.280 61.622 63.200 -0.497 0.000 0.803 76 S HN 0.573 nan 8.310 nan 0.000 0.480 77 T N 2.929 117.098 114.554 -0.642 0.000 2.684 77 T HA 0.048 4.396 4.350 -0.003 0.000 0.267 77 T C 1.738 176.160 174.700 -0.463 0.000 1.036 77 T CA 1.707 63.529 62.100 -0.463 0.000 1.148 77 T CB -0.526 68.158 68.868 -0.307 0.000 0.863 77 T HN 0.430 nan 8.240 nan 0.000 0.436 78 I N 0.851 121.047 120.570 -0.623 0.000 2.179 78 I HA -0.145 4.023 4.170 -0.003 0.000 0.242 78 I C 2.651 178.353 176.117 -0.691 0.000 1.088 78 I CA 1.368 62.244 61.300 -0.707 0.000 1.357 78 I CB -0.394 36.927 38.000 -1.131 0.000 1.051 78 I HN 0.293 nan 8.210 nan 0.000 0.409 79 E N -0.013 119.641 120.200 -0.910 0.000 2.110 79 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 79 E C 2.058 178.450 176.600 -0.346 0.000 0.988 79 E CA 1.379 57.202 56.400 -0.962 0.000 0.804 79 E CB -0.229 28.680 29.700 -1.318 0.000 0.745 79 E HN 0.669 nan 8.360 nan 0.000 0.458 80 H N -1.238 117.662 119.070 -0.283 0.000 2.389 80 H HA -0.152 4.402 4.556 -0.002 0.000 0.299 80 H C 1.938 177.238 175.328 -0.047 0.000 1.081 80 H CA 1.081 57.060 56.048 -0.114 0.000 1.345 80 H CB -0.076 29.622 29.762 -0.106 0.000 1.393 80 H HN 0.202 nan 8.280 nan 0.000 0.520 81 Y N 1.791 122.050 120.300 -0.068 0.000 2.097 81 Y HA -0.255 4.293 4.550 -0.003 0.000 0.282 81 Y C 2.234 178.119 175.900 -0.026 0.000 1.152 81 Y CA 1.232 59.286 58.100 -0.077 0.000 1.136 81 Y CB -0.406 37.965 38.460 -0.148 0.000 0.975 81 Y HN 0.049 nan 8.280 nan 0.000 0.498 82 I N -0.063 120.433 120.570 -0.123 0.000 2.118 82 I HA -0.346 3.822 4.170 -0.003 0.000 0.241 82 I C 2.418 178.533 176.117 -0.003 0.000 1.070 82 I CA 2.014 63.285 61.300 -0.047 0.000 1.327 82 I CB -1.657 36.535 38.000 0.320 0.000 1.034 82 I HN 0.256 nan 8.210 nan 0.000 0.405 83 S N 1.114 116.913 115.700 0.164 0.000 2.382 83 S HA -0.158 4.311 4.470 -0.003 0.000 0.228 83 S C 2.117 176.701 174.600 -0.028 0.000 1.027 83 S CA 1.657 59.936 58.200 0.131 0.000 0.991 83 S CB -0.447 62.898 63.200 0.242 0.000 0.823 83 S HN 0.667 nan 8.310 nan 0.000 0.469 84 S N 1.447 117.096 115.700 -0.086 0.000 2.423 84 S HA -0.098 4.370 4.470 -0.003 0.000 0.231 84 S C 1.766 176.226 174.600 -0.234 0.000 1.014 84 S CA 0.646 58.758 58.200 -0.148 0.000 0.965 84 S CB -0.339 62.781 63.200 -0.133 0.000 0.785 84 S HN 0.322 nan 8.310 nan 0.000 0.495 85 Q N 1.161 120.770 119.800 -0.318 0.000 2.245 85 Q HA 0.250 4.589 4.340 -0.003 0.000 0.201 85 Q C 2.540 178.410 176.000 -0.216 0.000 0.955 85 Q CA 1.254 56.856 55.803 -0.336 0.000 0.870 85 Q CB -0.915 27.534 28.738 -0.482 0.000 0.945 85 Q HN 0.733 nan 8.270 nan 0.000 0.461 86 A N 0.855 123.582 122.820 -0.155 0.000 1.940 86 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 86 A C 2.137 179.649 177.584 -0.119 0.000 1.176 86 A CA 1.136 53.107 52.037 -0.110 0.000 0.631 86 A CB -0.538 18.415 19.000 -0.079 0.000 0.814 86 A HN 0.292 nan 8.150 nan 0.000 0.446 87 I N -0.342 120.145 120.570 -0.138 0.000 2.162 87 I HA -0.170 3.999 4.170 -0.003 0.000 0.238 87 I C 2.201 178.196 176.117 -0.204 0.000 1.076 87 I CA 0.679 61.892 61.300 -0.144 0.000 1.353 87 I CB -0.290 37.631 38.000 -0.130 0.000 1.063 87 I HN 0.194 nan 8.210 nan 0.000 0.408 88 I N 0.866 121.258 120.570 -0.297 0.000 2.185 88 I HA -0.373 3.795 4.170 -0.003 0.000 0.246 88 I C 2.590 178.484 176.117 -0.372 0.000 1.088 88 I CA 1.867 62.871 61.300 -0.493 0.000 1.347 88 I CB -1.286 36.325 38.000 -0.648 0.000 1.041 88 I HN 0.446 nan 8.210 nan 0.000 0.415 89 Q N -0.089 119.573 119.800 -0.230 0.000 2.152 89 Q HA -0.184 4.154 4.340 -0.003 0.000 0.206 89 Q C 2.058 178.008 176.000 -0.084 0.000 0.985 89 Q CA 1.687 57.415 55.803 -0.125 0.000 0.863 89 Q CB -0.398 28.291 28.738 -0.081 0.000 0.904 89 Q HN 0.650 nan 8.270 nan 0.000 0.422 90 G N -0.241 108.502 108.800 -0.096 0.000 3.042 90 G HA2 0.134 4.092 3.960 -0.003 0.000 0.212 90 G HA3 0.134 4.092 3.960 -0.003 0.000 0.212 90 G C 0.319 175.185 174.900 -0.057 0.000 1.166 90 G CA -0.217 44.844 45.100 -0.065 0.000 0.767 90 G HN 0.034 nan 8.290 nan 0.000 0.546 91 V N 1.457 121.325 119.914 -0.077 0.000 2.521 91 V HA 0.245 4.363 4.120 -0.003 0.000 0.286 91 V C 0.847 176.970 176.094 0.048 0.000 1.034 91 V CA -0.333 61.952 62.300 -0.024 0.000 1.045 91 V CB 1.219 33.005 31.823 -0.061 0.000 0.974 91 V HN 0.216 nan 8.190 nan 0.000 0.480 92 S N 5.095 120.813 115.700 0.029 0.000 2.531 92 S HA 0.357 4.825 4.470 -0.003 0.000 0.279 92 S C -0.098 174.531 174.600 0.048 0.000 1.305 92 S CA -0.405 57.809 58.200 0.024 0.000 1.058 92 S CB -0.131 63.070 63.200 0.002 0.000 0.899 92 S HN 1.070 nan 8.310 nan 0.000 0.493 93 N N 3.342 122.063 118.700 0.034 0.000 3.039 93 N HA 0.527 5.265 4.740 -0.003 0.000 0.257 93 N C -2.850 172.640 175.510 -0.033 0.000 1.497 93 N CA -1.493 51.559 53.050 0.003 0.000 0.861 93 N CB 0.416 38.917 38.487 0.023 0.000 1.479 93 N HN 0.131 nan 8.380 nan 0.000 0.547 94 P HA -0.020 nan 4.420 nan 0.000 0.221 94 P C 0.462 177.740 177.300 -0.038 0.000 1.145 94 P CA 1.139 64.210 63.100 -0.049 0.000 0.795 94 P CB 0.170 31.837 31.700 -0.055 0.000 0.775 95 S N -1.742 113.930 115.700 -0.047 0.000 2.496 95 S HA 0.330 4.799 4.470 -0.003 0.000 0.224 95 S C 1.095 175.678 174.600 -0.029 0.000 0.996 95 S CA 0.832 59.010 58.200 -0.035 0.000 0.927 95 S CB -0.294 62.878 63.200 -0.046 0.000 0.774 95 S HN 0.400 nan 8.310 nan 0.000 0.524 96 G N 0.601 109.387 108.800 -0.024 0.000 2.298 96 G HA2 0.007 3.966 3.960 -0.003 0.000 0.309 96 G HA3 0.007 3.966 3.960 -0.003 0.000 0.309 96 G C -2.058 172.831 174.900 -0.018 0.000 1.279 96 G CA -0.778 44.309 45.100 -0.023 0.000 1.042 96 G HN 0.167 nan 8.290 nan 0.000 0.480 97 D N -0.726 119.654 120.400 -0.034 0.000 2.494 97 D HA 0.483 5.121 4.640 -0.003 0.000 0.259 97 D C 1.718 177.973 176.300 -0.075 0.000 1.109 97 D CA -0.234 53.741 54.000 -0.042 0.000 1.040 97 D CB 1.842 42.615 40.800 -0.045 0.000 1.175 97 D HN 0.451 nan 8.370 nan 0.000 0.584 98 L N 1.337 122.510 121.223 -0.083 0.000 1.997 98 L HA -0.247 4.091 4.340 -0.003 0.000 0.216 98 L C 1.886 178.563 176.870 -0.322 0.000 1.074 98 L CA 2.445 57.218 54.840 -0.112 0.000 0.763 98 L CB -0.666 41.360 42.059 -0.055 0.000 0.890 98 L HN 0.440 nan 8.230 nan 0.000 0.434 99 S N -2.298 113.174 115.700 -0.380 0.000 2.605 99 S HA 0.099 4.567 4.470 -0.003 0.000 0.217 99 S C 1.056 175.353 174.600 -0.504 0.000 0.958 99 S CA 0.151 57.892 58.200 -0.765 0.000 0.919 99 S CB -0.488 62.522 63.200 -0.317 0.000 0.780 99 S HN 0.619 nan 8.310 nan 0.000 0.507 100 S N -0.576 114.975 115.700 -0.249 0.000 2.941 100 S HA 0.651 5.119 4.470 -0.003 0.000 0.251 100 S C 0.644 175.233 174.600 -0.019 0.000 1.029 100 S CA -0.118 58.030 58.200 -0.086 0.000 1.062 100 S CB 0.010 63.173 63.200 -0.062 0.000 0.977 100 S HN 1.469 nan 8.310 nan 0.000 0.552 104 L N 1.579 122.733 121.223 -0.116 0.000 2.265 104 L HA 0.101 4.440 4.340 -0.003 0.000 0.215 104 L C 2.640 179.232 176.870 -0.463 0.000 1.117 104 L CA 1.353 56.028 54.840 -0.276 0.000 0.782 104 L CB -0.224 41.646 42.059 -0.315 0.000 0.914 104 L HN 0.314 nan 8.230 nan 0.000 0.441 105 G N -0.848 107.654 108.800 -0.496 0.000 2.920 105 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.208 105 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.208 105 G C 0.473 175.319 174.900 -0.090 0.000 1.159 105 G CA -0.262 44.674 45.100 -0.274 0.000 0.784 105 G HN 0.175 nan 8.290 nan 0.000 0.535 106 E N 1.180 121.316 120.200 -0.106 0.000 2.417 106 E HA 0.178 4.527 4.350 -0.003 0.000 0.261 106 E C -1.189 175.280 176.600 -0.218 0.000 1.000 106 E CA -1.887 54.394 56.400 -0.198 0.000 0.919 106 E CB 1.308 30.778 29.700 -0.384 0.000 0.955 106 E HN 0.041 nan 8.360 nan 0.000 0.455 107 P HA -0.100 nan 4.420 nan 0.000 0.212 107 P C -0.727 176.370 177.300 -0.339 0.000 1.180 107 P CA 1.616 64.667 63.100 -0.081 0.000 0.906 107 P CB 0.089 31.863 31.700 0.124 0.000 0.782 108 K N -2.390 117.528 120.400 -0.804 0.000 2.444 108 K HA 0.632 4.950 4.320 -0.003 0.000 0.252 108 K C -1.156 174.831 176.600 -1.021 0.000 0.993 108 K CA -0.784 54.874 56.287 -1.048 0.000 0.847 108 K CB 1.367 32.661 32.500 -2.010 0.000 1.340 108 K HN -0.158 nan 8.250 nan 0.000 0.446 109 F N -0.264 119.423 119.950 -0.438 0.000 2.650 109 F HA 0.378 4.903 4.527 -0.004 0.000 0.320 109 F C 0.113 175.845 175.800 -0.112 0.000 1.091 109 F CA -1.134 56.744 58.000 -0.204 0.000 0.962 109 F CB 1.707 40.624 39.000 -0.138 0.000 1.363 109 F HN 0.446 nan 8.300 nan 0.000 0.482 110 N N 0.635 119.454 118.700 0.198 0.000 2.482 110 N HA 0.129 4.867 4.740 -0.003 0.000 0.260 110 N C 1.142 176.670 175.510 0.029 0.000 1.236 110 N CA 0.069 53.201 53.050 0.137 0.000 0.938 110 N CB 1.634 40.205 38.487 0.140 0.000 1.128 110 N HN 0.609 nan 8.380 nan 0.000 0.448 111 V N -1.069 118.793 119.914 -0.087 0.000 2.867 111 V HA -0.157 3.962 4.120 -0.003 0.000 0.260 111 V C 1.125 177.177 176.094 -0.069 0.000 1.099 111 V CA 1.671 63.884 62.300 -0.146 0.000 1.122 111 V CB -0.632 30.963 31.823 -0.380 0.000 0.708 111 V HN 0.634 nan 8.190 nan 0.000 0.490 112 D N -0.095 120.291 120.400 -0.023 0.000 2.328 112 D HA 0.018 4.656 4.640 -0.003 0.000 0.221 112 D C 0.887 177.174 176.300 -0.022 0.000 1.072 112 D CA 0.497 54.490 54.000 -0.010 0.000 0.850 112 D CB -0.434 40.375 40.800 0.015 0.000 0.922 112 D HN 0.717 nan 8.370 nan 0.000 0.516 113 E N -1.064 119.118 120.200 -0.029 0.000 3.547 113 E HA -0.168 4.181 4.350 -0.003 0.000 0.309 113 E C -0.387 176.199 176.600 -0.023 0.000 0.855 113 E CA 0.955 57.313 56.400 -0.070 0.000 1.122 113 E CB -2.331 27.300 29.700 -0.115 0.000 1.569 113 E HN 0.623 nan 8.360 nan 0.000 0.429 114 T N -2.188 112.393 114.554 0.046 0.000 2.934 114 T HA 0.725 5.074 4.350 -0.003 0.000 0.283 114 T C 0.475 175.279 174.700 0.173 0.000 1.005 114 T CA -0.393 61.751 62.100 0.073 0.000 1.041 114 T CB 1.968 70.862 68.868 0.045 0.000 1.042 114 T HN 0.347 nan 8.240 nan 0.000 0.505 115 A N 1.206 124.120 122.820 0.157 0.000 2.425 115 A HA 0.421 4.740 4.320 -0.003 0.000 0.242 115 A C -0.583 177.024 177.584 0.039 0.000 1.077 115 A CA -0.571 51.557 52.037 0.151 0.000 0.781 115 A CB -0.314 18.725 19.000 0.066 0.000 1.020 115 A HN 0.932 nan 8.150 nan 0.000 0.494 116 Y N 1.841 122.026 120.300 -0.192 0.000 2.404 116 Y HA 0.374 4.924 4.550 0.001 0.000 0.344 116 Y C 1.415 177.178 175.900 -0.228 0.000 0.970 116 Y CA 0.300 58.245 58.100 -0.258 0.000 1.180 116 Y CB 1.138 39.297 38.460 -0.501 0.000 1.138 116 Y HN 0.708 nan 8.280 nan 0.000 0.510 117 T N 1.092 115.289 114.554 -0.596 0.000 3.060 117 T HA 0.307 4.656 4.350 -0.003 0.000 0.249 117 T C 1.001 175.431 174.700 -0.449 0.000 1.079 117 T CA 0.268 62.122 62.100 -0.410 0.000 1.013 117 T CB -0.205 68.523 68.868 -0.233 0.000 0.975 117 T HN 0.708 nan 8.240 nan 0.000 0.518 118 G N 1.223 109.557 108.800 -0.776 0.000 2.570 118 G HA2 0.439 4.397 3.960 -0.003 0.000 0.276 118 G HA3 0.439 4.397 3.960 -0.003 0.000 0.276 118 G C -0.382 174.499 174.900 -0.032 0.000 1.346 118 G CA -0.700 44.193 45.100 -0.344 0.000 1.034 118 G HN 0.360 nan 8.290 nan 0.000 0.512 119 S N -0.282 115.484 115.700 0.111 0.000 2.549 119 S HA 0.346 4.815 4.470 -0.003 0.000 0.279 119 S C -0.743 174.080 174.600 0.373 0.000 1.321 119 S CA -0.068 58.230 58.200 0.163 0.000 1.054 119 S CB 0.466 63.722 63.200 0.094 0.000 0.899 119 S HN 0.453 nan 8.310 nan 0.000 0.497 120 W N 0.546 121.815 121.300 -0.050 0.000 3.066 120 W HA 0.412 5.070 4.660 -0.004 0.000 0.330 120 W C -0.359 175.981 176.519 -0.297 0.000 1.253 120 W CA -1.074 56.194 57.345 -0.128 0.000 1.187 120 W CB 1.579 30.972 29.460 -0.113 0.000 1.434 120 W HN 0.774 nan 8.180 nan 0.000 0.572 121 G N 3.148 111.436 108.800 -0.853 0.000 2.741 121 G HA2 0.405 4.363 3.960 -0.003 0.000 0.301 121 G HA3 0.405 4.363 3.960 -0.003 0.000 0.301 121 G C -0.418 174.044 174.900 -0.730 0.000 0.834 121 G CA -0.358 43.866 45.100 -1.459 0.000 1.683 121 G HN 0.341 nan 8.290 nan 0.000 0.506 122 R N 2.237 122.575 120.500 -0.269 0.000 2.803 122 R HA 0.775 5.113 4.340 -0.003 0.000 0.276 122 R C -2.746 173.671 176.300 0.195 0.000 0.978 122 R CA -1.807 54.326 56.100 0.055 0.000 0.939 122 R CB 1.841 32.173 30.300 0.053 0.000 1.179 122 R HN 0.180 nan 8.270 nan 0.000 0.472 123 P HA 0.207 nan 4.420 nan 0.000 0.284 123 P C -1.242 176.194 177.300 0.226 0.000 1.292 123 P CA -0.742 62.449 63.100 0.151 0.000 0.800 123 P CB 0.799 32.568 31.700 0.114 0.000 1.188 124 Q N -0.209 119.701 119.800 0.183 0.000 2.347 124 Q HA 0.315 4.653 4.340 -0.003 0.000 0.265 124 Q C 0.587 176.699 176.000 0.188 0.000 1.024 124 Q CA -0.340 55.585 55.803 0.205 0.000 0.731 124 Q CB 1.962 30.821 28.738 0.202 0.000 1.245 124 Q HN 0.283 nan 8.270 nan 0.000 0.472 125 R N 1.092 121.733 120.500 0.235 0.000 2.313 125 R HA -0.068 4.271 4.340 -0.003 0.000 0.199 125 R C 0.778 177.225 176.300 0.244 0.000 0.958 125 R CA 0.684 56.971 56.100 0.312 0.000 1.047 125 R CB 0.261 30.789 30.300 0.380 0.000 0.955 125 R HN 0.659 nan 8.270 nan 0.000 0.481 126 D N 0.288 120.798 120.400 0.182 0.000 2.149 126 D HA -0.088 4.551 4.640 -0.003 0.000 0.201 126 D C 1.804 178.161 176.300 0.096 0.000 0.972 126 D CA 1.133 55.211 54.000 0.129 0.000 0.835 126 D CB -0.619 40.298 40.800 0.195 0.000 0.966 126 D HN 0.136 nan 8.370 nan 0.000 0.476 127 G N 2.381 111.239 108.800 0.097 0.000 2.681 127 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.220 127 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.220 127 G C -0.559 174.368 174.900 0.045 0.000 1.210 127 G CA 1.532 46.671 45.100 0.065 0.000 0.783 127 G HN 0.361 nan 8.290 nan 0.000 0.609 128 P HA -0.018 nan 4.420 nan 0.000 0.216 128 P C 2.136 179.483 177.300 0.079 0.000 1.150 128 P CA 2.012 65.135 63.100 0.038 0.000 0.837 128 P CB -0.173 31.527 31.700 -0.000 0.000 0.786 129 A N -0.740 122.128 122.820 0.080 0.000 1.898 129 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 129 A C 2.193 179.767 177.584 -0.017 0.000 1.181 129 A CA 1.329 53.385 52.037 0.032 0.000 0.620 129 A CB -1.577 17.417 19.000 -0.009 0.000 0.819 129 A HN 0.104 nan 8.150 nan 0.000 0.442 130 L N -1.244 119.966 121.223 -0.022 0.000 2.027 130 L HA -0.139 4.200 4.340 -0.003 0.000 0.206 130 L C 2.787 179.659 176.870 0.005 0.000 1.074 130 L CA 1.699 56.514 54.840 -0.041 0.000 0.745 130 L CB -0.479 41.550 42.059 -0.049 0.000 0.898 130 L HN 0.449 nan 8.230 nan 0.000 0.433 131 R N 0.425 120.956 120.500 0.050 0.000 2.091 131 R HA -0.185 4.153 4.340 -0.003 0.000 0.238 131 R C 2.319 178.678 176.300 0.098 0.000 1.136 131 R CA 1.540 57.709 56.100 0.114 0.000 0.959 131 R CB -0.243 30.120 30.300 0.106 0.000 0.856 131 R HN 0.339 nan 8.270 nan 0.000 0.437 132 A N -0.314 122.546 122.820 0.066 0.000 1.933 132 A HA -0.119 4.200 4.320 -0.003 0.000 0.218 132 A C 2.171 179.770 177.584 0.026 0.000 1.175 132 A CA 1.935 54.009 52.037 0.063 0.000 0.628 132 A CB -0.818 18.231 19.000 0.082 0.000 0.814 132 A HN 0.446 nan 8.150 nan 0.000 0.444 133 T N 0.155 114.708 114.554 -0.001 0.000 2.746 133 T HA -0.020 4.328 4.350 -0.003 0.000 0.267 133 T C 2.215 176.913 174.700 -0.004 0.000 1.039 133 T CA 1.569 63.652 62.100 -0.028 0.000 1.142 133 T CB -0.401 68.424 68.868 -0.072 0.000 0.866 133 T HN 0.590 nan 8.240 nan 0.000 0.444 134 A N 1.180 124.008 122.820 0.014 0.000 1.933 134 A HA -0.029 4.290 4.320 -0.003 0.000 0.218 134 A C 2.308 179.937 177.584 0.074 0.000 1.175 134 A CA 1.395 53.444 52.037 0.019 0.000 0.628 134 A CB -0.566 18.420 19.000 -0.024 0.000 0.814 134 A HN 0.466 nan 8.150 nan 0.000 0.444 135 M N -1.032 118.632 119.600 0.105 0.000 2.193 135 M HA 0.022 4.500 4.480 -0.003 0.000 0.265 135 M C 2.069 178.372 176.300 0.006 0.000 1.071 135 M CA 1.180 56.561 55.300 0.135 0.000 1.140 135 M CB -0.467 32.219 32.600 0.143 0.000 1.369 135 M HN 0.342 nan 8.290 nan 0.000 0.423 136 I N 0.452 120.936 120.570 -0.144 0.000 2.264 136 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 136 I C 2.592 178.581 176.117 -0.214 0.000 1.111 136 I CA 1.457 62.498 61.300 -0.431 0.000 1.382 136 I CB -0.818 37.016 38.000 -0.278 0.000 1.060 136 I HN 0.365 nan 8.210 nan 0.000 0.418 137 G N 0.371 109.165 108.800 -0.010 0.000 2.421 137 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.216 137 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.216 137 G C 1.585 176.614 174.900 0.214 0.000 1.171 137 G CA 0.567 45.729 45.100 0.102 0.000 0.775 137 G HN 0.334 nan 8.290 nan 0.000 0.543 138 F N 2.325 122.319 119.950 0.072 0.000 2.163 138 F HA 0.118 4.644 4.527 -0.003 0.000 0.297 138 F C 2.596 178.558 175.800 0.270 0.000 1.094 138 F CA 1.344 59.437 58.000 0.155 0.000 1.290 138 F CB -0.494 38.531 39.000 0.042 0.000 1.017 138 F HN 0.116 nan 8.300 nan 0.000 0.483 139 G N -0.418 108.460 108.800 0.129 0.000 2.450 139 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.220 139 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.220 139 G C 1.479 176.562 174.900 0.304 0.000 1.130 139 G CA 0.901 46.101 45.100 0.166 0.000 0.760 139 G HN 0.457 nan 8.290 nan 0.000 0.557 140 Q N -1.249 118.674 119.800 0.204 0.000 2.046 140 Q HA -0.115 4.224 4.340 -0.003 0.000 0.200 140 Q C 2.203 178.314 176.000 0.186 0.000 0.975 140 Q CA 1.240 57.191 55.803 0.246 0.000 0.836 140 Q CB -0.270 28.583 28.738 0.192 0.000 0.896 140 Q HN 0.645 nan 8.270 nan 0.000 0.428 141 W N 1.551 122.882 121.300 0.052 0.000 2.317 141 W HA -0.237 4.421 4.660 -0.003 0.000 0.318 141 W C 1.616 178.154 176.519 0.031 0.000 1.227 141 W CA 1.558 58.934 57.345 0.050 0.000 1.269 141 W CB -0.310 29.213 29.460 0.105 0.000 1.155 141 W HN 0.049 nan 8.180 nan 0.000 0.484 142 L N -0.054 121.208 121.223 0.065 0.000 2.012 142 L HA -0.297 4.041 4.340 -0.003 0.000 0.210 142 L C 2.561 179.418 176.870 -0.021 0.000 1.073 142 L CA 1.573 56.436 54.840 0.038 0.000 0.748 142 L CB -1.136 40.969 42.059 0.077 0.000 0.891 142 L HN 0.089 nan 8.230 nan 0.000 0.431 143 L N -0.624 120.607 121.223 0.014 0.000 2.046 143 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 143 L C 2.146 178.939 176.870 -0.128 0.000 1.077 143 L CA 1.037 55.860 54.840 -0.029 0.000 0.747 143 L CB -0.575 41.497 42.059 0.022 0.000 0.896 143 L HN 0.281 nan 8.230 nan 0.000 0.432 144 D N -0.324 119.972 120.400 -0.173 0.000 2.224 144 D HA -0.114 4.525 4.640 -0.003 0.000 0.205 144 D C 1.356 177.452 176.300 -0.341 0.000 0.965 144 D CA 0.967 54.832 54.000 -0.225 0.000 0.852 144 D CB -0.144 40.539 40.800 -0.195 0.000 0.947 144 D HN 0.372 nan 8.370 nan 0.000 0.494 145 N N -0.343 118.050 118.700 -0.511 0.000 2.214 145 N HA 0.149 4.887 4.740 -0.003 0.000 0.214 145 N C 0.715 175.872 175.510 -0.589 0.000 1.132 145 N CA 0.302 53.009 53.050 -0.571 0.000 0.856 145 N CB 1.593 39.492 38.487 -0.981 0.000 1.020 145 N HN 0.095 nan 8.380 nan 0.000 0.509 146 G N 1.158 109.681 108.800 -0.462 0.000 2.137 146 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.237 146 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.237 146 G C -0.431 174.159 174.900 -0.516 0.000 1.002 146 G CA -0.163 44.663 45.100 -0.456 0.000 0.702 146 G HN 0.415 nan 8.290 nan 0.000 0.515 147 Y N 0.831 121.083 120.300 -0.081 0.000 2.696 147 Y HA 0.393 4.941 4.550 -0.003 0.000 0.378 147 Y C 2.080 177.992 175.900 0.019 0.000 1.012 147 Y CA 0.115 58.219 58.100 0.006 0.000 1.396 147 Y CB 0.038 38.539 38.460 0.069 0.000 1.415 147 Y HN 0.147 nan 8.280 nan 0.000 0.569 148 T N -1.461 113.131 114.554 0.062 0.000 2.720 148 T HA -0.213 4.136 4.350 -0.003 0.000 0.268 148 T C 2.125 176.864 174.700 0.065 0.000 1.037 148 T CA 2.131 64.250 62.100 0.032 0.000 1.144 148 T CB -0.007 68.845 68.868 -0.026 0.000 0.864 148 T HN 0.432 nan 8.240 nan 0.000 0.444 149 S N 1.137 116.886 115.700 0.081 0.000 2.368 149 S HA 0.000 4.469 4.470 -0.003 0.000 0.225 149 S C 2.575 177.231 174.600 0.093 0.000 1.030 149 S CA 0.904 59.149 58.200 0.075 0.000 0.999 149 S CB -0.503 62.738 63.200 0.068 0.000 0.844 149 S HN 0.602 nan 8.310 nan 0.000 0.459 150 A N 1.558 124.467 122.820 0.148 0.000 1.902 150 A HA 0.125 4.444 4.320 -0.003 0.000 0.217 150 A C 2.345 180.035 177.584 0.175 0.000 1.181 150 A CA 1.667 53.785 52.037 0.134 0.000 0.623 150 A CB -1.048 18.127 19.000 0.292 0.000 0.818 150 A HN 0.507 nan 8.150 nan 0.000 0.443 151 A N -1.039 121.917 122.820 0.226 0.000 1.902 151 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 151 A C 2.305 180.065 177.584 0.292 0.000 1.181 151 A CA 2.303 54.526 52.037 0.310 0.000 0.623 151 A CB -1.100 18.055 19.000 0.258 0.000 0.818 151 A HN 0.431 nan 8.150 nan 0.000 0.443 152 T N -0.343 114.309 114.554 0.162 0.000 2.851 152 T HA -0.028 4.321 4.350 -0.003 0.000 0.262 152 T C 1.644 176.471 174.700 0.212 0.000 1.043 152 T CA 1.571 63.759 62.100 0.147 0.000 1.140 152 T CB -0.099 68.795 68.868 0.043 0.000 0.872 152 T HN 0.667 nan 8.240 nan 0.000 0.446 153 E N -0.184 120.092 120.200 0.127 0.000 2.364 153 E HA 0.267 4.616 4.350 -0.003 0.000 0.196 153 E C 1.632 178.250 176.600 0.029 0.000 0.990 153 E CA 0.200 56.645 56.400 0.076 0.000 0.886 153 E CB 0.315 30.030 29.700 0.025 0.000 0.866 153 E HN 0.421 nan 8.360 nan 0.000 0.493 154 I N -0.341 120.242 120.570 0.021 0.000 3.196 154 I HA -0.089 4.079 4.170 -0.003 0.000 0.248 154 I C 2.038 178.211 176.117 0.093 0.000 1.105 154 I CA 0.229 61.499 61.300 -0.051 0.000 1.482 154 I CB 0.053 37.865 38.000 -0.312 0.000 1.400 154 I HN -0.092 nan 8.210 nan 0.000 0.464 155 V N 1.130 121.185 119.914 0.235 0.000 2.237 155 V HA -0.310 3.808 4.120 -0.003 0.000 0.245 155 V C 2.152 178.496 176.094 0.416 0.000 1.046 155 V CA 2.117 64.625 62.300 0.346 0.000 1.007 155 V CB -0.915 31.172 31.823 0.439 0.000 0.638 155 V HN 0.646 nan 8.190 nan 0.000 0.445 156 W N 2.286 123.802 121.300 0.359 0.000 2.301 156 W HA -0.227 4.432 4.660 -0.002 0.000 0.325 156 W C -0.396 176.247 176.519 0.206 0.000 1.250 156 W CA 2.378 59.923 57.345 0.333 0.000 1.261 156 W CB -1.682 27.873 29.460 0.157 0.000 1.157 156 W HN 0.333 nan 8.180 nan 0.000 0.473 157 P HA -0.212 nan 4.420 nan 0.000 0.216 157 P C 1.896 179.063 177.300 -0.221 0.000 1.150 157 P CA 2.135 65.032 63.100 -0.337 0.000 0.843 157 P CB -0.435 31.182 31.700 -0.139 0.000 0.787 158 L N -1.538 119.640 121.223 -0.076 0.000 2.044 158 L HA -0.114 4.224 4.340 -0.003 0.000 0.205 158 L C 2.419 179.278 176.870 -0.019 0.000 1.075 158 L CA 1.146 55.966 54.840 -0.034 0.000 0.747 158 L CB -1.111 40.954 42.059 0.010 0.000 0.903 158 L HN -0.167 nan 8.230 nan 0.000 0.435 159 V N -0.074 119.858 119.914 0.030 0.000 2.343 159 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 159 V C 2.680 178.773 176.094 -0.000 0.000 1.051 159 V CA 1.824 64.177 62.300 0.089 0.000 1.036 159 V CB -0.683 31.301 31.823 0.269 0.000 0.654 159 V HN 0.443 nan 8.190 nan 0.000 0.451 160 R N 0.203 120.528 120.500 -0.292 0.000 2.103 160 R HA -0.223 4.115 4.340 -0.003 0.000 0.242 160 R C 2.247 178.490 176.300 -0.094 0.000 1.142 160 R CA 2.075 57.955 56.100 -0.367 0.000 0.960 160 R CB -0.277 29.482 30.300 -0.901 0.000 0.858 160 R HN 0.546 nan 8.270 nan 0.000 0.439 161 N N 0.849 119.502 118.700 -0.079 0.000 2.058 161 N HA -0.162 4.576 4.740 -0.003 0.000 0.191 161 N C 1.305 176.904 175.510 0.148 0.000 1.037 161 N CA 1.637 54.709 53.050 0.036 0.000 0.848 161 N CB -0.544 37.994 38.487 0.086 0.000 1.021 161 N HN 0.277 nan 8.380 nan 0.000 0.422 162 D N 0.803 121.288 120.400 0.141 0.000 2.117 162 D HA -0.074 4.565 4.640 -0.003 0.000 0.197 162 D C 2.186 178.645 176.300 0.265 0.000 0.987 162 D CA 0.546 54.659 54.000 0.189 0.000 0.829 162 D CB -0.246 40.627 40.800 0.121 0.000 0.961 162 D HN 0.236 nan 8.370 nan 0.000 0.460 163 L N 0.733 122.110 121.223 0.256 0.000 2.141 163 L HA -0.124 4.215 4.340 -0.003 0.000 0.209 163 L C 2.489 179.610 176.870 0.418 0.000 1.094 163 L CA 0.718 55.773 54.840 0.359 0.000 0.763 163 L CB -0.260 42.051 42.059 0.420 0.000 0.908 163 L HN -0.083 nan 8.230 nan 0.000 0.437 164 S N -1.183 114.625 115.700 0.181 0.000 2.383 164 S HA -0.201 4.268 4.470 -0.003 0.000 0.227 164 S C 1.835 176.410 174.600 -0.041 0.000 1.026 164 S CA 0.962 58.961 58.200 -0.335 0.000 0.981 164 S CB -0.356 62.257 63.200 -0.978 0.000 0.818 164 S HN 0.395 nan 8.310 nan 0.000 0.472 165 Y N 2.535 122.923 120.300 0.146 0.000 2.114 165 Y HA -0.172 4.376 4.550 -0.003 0.000 0.284 165 Y C 2.261 178.351 175.900 0.316 0.000 1.143 165 Y CA 1.245 59.552 58.100 0.345 0.000 1.135 165 Y CB -0.609 38.082 38.460 0.383 0.000 0.980 165 Y HN 0.008 nan 8.280 nan 0.000 0.499 166 V N 0.527 120.715 119.914 0.456 0.000 2.287 166 V HA -0.377 3.741 4.120 -0.003 0.000 0.248 166 V C 2.655 178.959 176.094 0.350 0.000 1.053 166 V CA 2.014 64.546 62.300 0.387 0.000 1.027 166 V CB -1.641 30.378 31.823 0.326 0.000 0.646 166 V HN 0.580 nan 8.190 nan 0.000 0.447 167 A N -1.233 121.779 122.820 0.320 0.000 1.972 167 A HA -0.285 4.033 4.320 -0.003 0.000 0.219 167 A C 2.238 179.944 177.584 0.203 0.000 1.169 167 A CA 2.051 54.308 52.037 0.366 0.000 0.635 167 A CB -0.443 18.804 19.000 0.412 0.000 0.810 167 A HN 0.622 nan 8.150 nan 0.000 0.446 168 Q N -2.305 117.445 119.800 -0.083 0.000 2.163 168 Q HA -0.079 4.259 4.340 -0.003 0.000 0.198 168 Q C 0.567 176.197 176.000 -0.616 0.000 0.954 168 Q CA 1.225 56.762 55.803 -0.444 0.000 0.851 168 Q CB 0.066 28.368 28.738 -0.726 0.000 0.928 168 Q HN 0.774 nan 8.270 nan 0.000 0.459 169 Y N -1.129 119.037 120.300 -0.224 0.000 2.588 169 Y HA 0.041 4.590 4.550 -0.002 0.000 0.247 169 Y C 1.229 177.042 175.900 -0.145 0.000 1.157 169 Y CA -0.963 56.971 58.100 -0.276 0.000 1.215 169 Y CB -0.232 37.960 38.460 -0.447 0.000 1.245 169 Y HN 0.315 nan 8.280 nan 0.000 0.534 170 W N 0.551 121.905 121.300 0.091 0.000 2.325 170 W HA -0.262 4.397 4.660 -0.002 0.000 0.299 170 W C 0.730 177.323 176.519 0.124 0.000 1.215 170 W CA 1.522 58.947 57.345 0.134 0.000 1.244 170 W CB -0.791 28.753 29.460 0.139 0.000 1.140 170 W HN 0.191 nan 8.180 nan 0.000 0.523 171 N N 1.082 119.281 118.700 -0.835 0.000 2.362 171 N HA -0.049 4.689 4.740 -0.003 0.000 0.211 171 N C -0.119 175.153 175.510 -0.396 0.000 1.170 171 N CA 0.242 52.745 53.050 -0.910 0.000 0.828 171 N CB 0.064 37.536 38.487 -1.692 0.000 1.034 171 N HN 0.122 nan 8.380 nan 0.000 0.475 172 Q N 0.496 120.202 119.800 -0.157 0.000 2.377 172 Q HA 0.195 4.534 4.340 -0.003 0.000 0.271 172 Q C 0.101 176.118 176.000 0.028 0.000 1.077 172 Q CA -0.495 55.273 55.803 -0.058 0.000 0.820 172 Q CB 1.831 30.569 28.738 -0.000 0.000 1.347 172 Q HN 0.213 nan 8.270 nan 0.000 0.444 173 T N -1.435 113.129 114.554 0.017 0.000 2.802 173 T HA 0.670 5.018 4.350 -0.003 0.000 0.305 173 T C 0.525 175.248 174.700 0.038 0.000 1.053 173 T CA 0.217 62.339 62.100 0.037 0.000 1.058 173 T CB 0.970 69.834 68.868 -0.006 0.000 0.988 173 T HN 0.722 nan 8.240 nan 0.000 0.539 174 G N -0.373 108.438 108.800 0.019 0.000 2.428 174 G HA2 0.458 4.416 3.960 -0.003 0.000 0.304 174 G HA3 0.458 4.416 3.960 -0.003 0.000 0.304 174 G C -2.014 172.848 174.900 -0.062 0.000 1.303 174 G CA -1.125 44.006 45.100 0.051 0.000 0.825 174 G HN 0.674 nan 8.290 nan 0.000 0.484 175 Y N 1.701 122.048 120.300 0.078 0.000 2.320 175 Y HA 0.370 4.919 4.550 -0.002 0.000 0.324 175 Y C 1.161 177.105 175.900 0.072 0.000 1.190 175 Y CA -0.208 57.929 58.100 0.061 0.000 1.215 175 Y CB 1.001 39.482 38.460 0.034 0.000 1.221 175 Y HN 0.640 nan 8.280 nan 0.000 0.486 176 D N 2.016 122.516 120.400 0.167 0.000 2.369 176 D HA -0.052 4.586 4.640 -0.003 0.000 0.241 176 D C 1.268 177.588 176.300 0.035 0.000 1.271 176 D CA -0.280 53.767 54.000 0.079 0.000 0.942 176 D CB 0.679 41.497 40.800 0.030 0.000 1.129 176 D HN 0.727 nan 8.370 nan 0.000 0.476 177 L N -2.489 118.631 121.223 -0.172 0.000 2.265 177 L HA 0.023 4.362 4.340 -0.003 0.000 0.215 177 L C 1.689 178.446 176.870 -0.187 0.000 1.117 177 L CA 0.546 55.203 54.840 -0.304 0.000 0.782 177 L CB -0.669 40.934 42.059 -0.761 0.000 0.914 177 L HN 0.382 nan 8.230 nan 0.000 0.441 178 W N 0.856 122.162 121.300 0.011 0.000 3.180 178 W HA 0.170 4.828 4.660 -0.003 0.000 0.254 178 W C 0.450 176.965 176.519 -0.007 0.000 1.318 178 W CA -0.245 57.096 57.345 -0.007 0.000 1.608 178 W CB -0.003 29.448 29.460 -0.016 0.000 1.124 178 W HN 0.238 nan 8.180 nan 0.000 0.694 179 E N -0.097 120.225 120.200 0.203 0.000 2.513 179 E HA -0.271 4.078 4.350 -0.003 0.000 0.257 179 E C 0.173 176.805 176.600 0.054 0.000 1.098 179 E CA 0.978 57.434 56.400 0.093 0.000 0.752 179 E CB -1.801 27.890 29.700 -0.016 0.000 1.324 179 E HN 0.598 nan 8.360 nan 0.000 0.403 180 E N -0.847 119.485 120.200 0.221 0.000 2.489 180 E HA 0.118 4.467 4.350 -0.003 0.000 0.208 180 E C -0.012 176.721 176.600 0.223 0.000 0.814 180 E CA 0.113 56.622 56.400 0.182 0.000 1.348 180 E CB 1.075 30.838 29.700 0.105 0.000 1.334 180 E HN 0.007 nan 8.360 nan 0.000 0.672 181 V N 2.948 122.948 119.914 0.143 0.000 2.370 181 V HA 0.149 4.267 4.120 -0.003 0.000 0.279 181 V C -0.285 175.659 176.094 -0.251 0.000 1.029 181 V CA -0.625 61.662 62.300 -0.021 0.000 0.870 181 V CB 1.095 32.902 31.823 -0.027 0.000 0.984 181 V HN 0.206 nan 8.190 nan 0.000 0.451 182 N N 4.079 122.504 118.700 -0.459 0.000 2.415 182 N HA 0.531 5.270 4.740 -0.003 0.000 0.246 182 N C 0.229 175.568 175.510 -0.286 0.000 1.078 182 N CA 0.449 53.044 53.050 -0.758 0.000 0.942 182 N CB 0.796 38.782 38.487 -0.835 0.000 1.140 182 N HN 0.884 nan 8.380 nan 0.000 0.501 183 G N 1.310 110.015 108.800 -0.159 0.000 2.637 183 G HA2 0.143 4.102 3.960 -0.003 0.000 0.112 183 G HA3 0.143 4.102 3.960 -0.003 0.000 0.112 183 G C -1.696 173.280 174.900 0.126 0.000 1.181 183 G CA -0.322 44.786 45.100 0.014 0.000 1.150 183 G HN 0.391 nan 8.290 nan 0.000 0.561 184 S N -0.252 115.611 115.700 0.272 0.000 2.605 184 S HA 0.711 5.179 4.470 -0.003 0.000 0.308 184 S C -0.892 174.034 174.600 0.544 0.000 1.113 184 S CA -0.159 58.318 58.200 0.462 0.000 1.049 184 S CB 1.238 64.820 63.200 0.636 0.000 1.001 184 S HN 0.908 nan 8.310 nan 0.000 0.480 185 S N 3.547 119.495 115.700 0.413 0.000 2.500 185 S HA 0.492 4.960 4.470 -0.003 0.000 0.301 185 S C 0.571 175.116 174.600 -0.093 0.000 1.092 185 S CA -0.707 57.632 58.200 0.232 0.000 1.030 185 S CB 0.661 63.947 63.200 0.143 0.000 1.031 185 S HN 0.713 nan 8.310 nan 0.000 0.483 186 F N 5.015 124.612 119.950 -0.589 0.000 2.043 186 F HA -0.141 4.385 4.527 -0.003 0.000 0.297 186 F C 1.589 177.101 175.800 -0.480 0.000 1.121 186 F CA 2.308 59.691 58.000 -1.028 0.000 1.199 186 F CB -0.538 37.978 39.000 -0.806 0.000 0.968 186 F HN 0.808 nan 8.300 nan 0.000 0.478 187 F N 1.129 120.879 119.950 -0.333 0.000 2.063 187 F HA -0.299 4.226 4.527 -0.003 0.000 0.298 187 F C 2.421 178.031 175.800 -0.316 0.000 1.109 187 F CA 2.708 60.529 58.000 -0.299 0.000 1.212 187 F CB -1.127 37.785 39.000 -0.147 0.000 0.973 187 F HN 0.007 nan 8.300 nan 0.000 0.480 188 T N 1.837 116.336 114.554 -0.091 0.000 2.652 188 T HA -0.206 4.142 4.350 -0.003 0.000 0.267 188 T C 2.061 176.650 174.700 -0.185 0.000 1.039 188 T CA 1.834 63.886 62.100 -0.079 0.000 1.153 188 T CB -0.407 68.530 68.868 0.115 0.000 0.863 188 T HN 0.177 nan 8.240 nan 0.000 0.428 189 I N 1.688 122.124 120.570 -0.223 0.000 2.226 189 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 189 I C 2.944 178.861 176.117 -0.334 0.000 1.100 189 I CA 1.246 62.437 61.300 -0.183 0.000 1.374 189 I CB -1.679 36.240 38.000 -0.136 0.000 1.057 189 I HN 0.201 nan 8.210 nan 0.000 0.413 190 A N 1.115 123.553 122.820 -0.637 0.000 1.877 190 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 190 A C 2.402 179.710 177.584 -0.460 0.000 1.186 190 A CA 2.431 54.099 52.037 -0.615 0.000 0.620 190 A CB -1.060 17.352 19.000 -0.980 0.000 0.822 190 A HN 0.364 nan 8.150 nan 0.000 0.443 191 V N -2.500 117.080 119.914 -0.556 0.000 2.667 191 V HA -0.216 3.902 4.120 -0.003 0.000 0.252 191 V C 2.037 177.944 176.094 -0.313 0.000 1.065 191 V CA 1.972 63.981 62.300 -0.485 0.000 1.083 191 V CB -1.077 30.373 31.823 -0.621 0.000 0.692 191 V HN 0.596 nan 8.190 nan 0.000 0.468 192 Q N -0.184 119.488 119.800 -0.214 0.000 2.046 192 Q HA -0.181 4.157 4.340 -0.003 0.000 0.200 192 Q C 2.365 178.296 176.000 -0.115 0.000 0.975 192 Q CA 1.883 57.636 55.803 -0.083 0.000 0.836 192 Q CB -0.497 28.264 28.738 0.039 0.000 0.896 192 Q HN 0.869 nan 8.270 nan 0.000 0.428 193 H N 1.364 120.303 119.070 -0.219 0.000 2.289 193 H HA -0.176 4.378 4.556 -0.003 0.000 0.296 193 H C 2.257 177.434 175.328 -0.251 0.000 1.091 193 H CA 1.964 57.891 56.048 -0.201 0.000 1.274 193 H CB 0.048 29.712 29.762 -0.162 0.000 1.364 193 H HN 0.118 nan 8.280 nan 0.000 0.490 194 R N 0.637 120.795 120.500 -0.570 0.000 2.094 194 R HA -0.159 4.179 4.340 -0.003 0.000 0.239 194 R C 2.527 178.502 176.300 -0.542 0.000 1.137 194 R CA 1.662 57.173 56.100 -0.981 0.000 0.943 194 R CB -0.532 29.045 30.300 -1.206 0.000 0.850 194 R HN 0.382 nan 8.270 nan 0.000 0.433 195 A N 1.342 123.959 122.820 -0.337 0.000 1.908 195 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 195 A C 2.318 179.851 177.584 -0.086 0.000 1.181 195 A CA 1.459 53.401 52.037 -0.158 0.000 0.627 195 A CB -0.587 18.369 19.000 -0.073 0.000 0.818 195 A HN 0.388 nan 8.150 nan 0.000 0.445 196 L N -0.575 120.584 121.223 -0.108 0.000 2.017 196 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 196 L C 2.592 179.419 176.870 -0.071 0.000 1.073 196 L CA 1.376 56.181 54.840 -0.058 0.000 0.745 196 L CB -0.727 41.302 42.059 -0.051 0.000 0.894 196 L HN 0.282 nan 8.230 nan 0.000 0.432 197 V N 0.722 120.559 119.914 -0.128 0.000 2.255 197 V HA -0.299 3.819 4.120 -0.003 0.000 0.247 197 V C 2.486 178.610 176.094 0.051 0.000 1.051 197 V CA 2.289 64.570 62.300 -0.031 0.000 1.018 197 V CB -0.811 31.036 31.823 0.039 0.000 0.641 197 V HN 0.658 nan 8.190 nan 0.000 0.445 198 E N 0.929 121.169 120.200 0.067 0.000 2.274 198 E HA -0.079 4.269 4.350 -0.003 0.000 0.194 198 E C 2.157 178.829 176.600 0.120 0.000 0.996 198 E CA 1.254 57.722 56.400 0.114 0.000 0.840 198 E CB -0.482 29.295 29.700 0.128 0.000 0.772 198 E HN 0.521 nan 8.360 nan 0.000 0.491 199 G N 1.148 110.008 108.800 0.100 0.000 2.421 199 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.217 199 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.217 199 G C 1.663 176.647 174.900 0.140 0.000 1.143 199 G CA 0.667 45.882 45.100 0.191 0.000 0.784 199 G HN 0.358 nan 8.290 nan 0.000 0.541 200 S N 0.758 116.475 115.700 0.028 0.000 2.368 200 S HA 0.070 4.538 4.470 -0.003 0.000 0.224 200 S C 2.727 177.289 174.600 -0.062 0.000 1.029 200 S CA 1.623 59.787 58.200 -0.060 0.000 0.988 200 S CB -0.429 62.724 63.200 -0.078 0.000 0.838 200 S HN 0.492 nan 8.310 nan 0.000 0.462 201 A N 0.675 123.497 122.820 0.004 0.000 1.877 201 A HA 0.019 4.338 4.320 -0.003 0.000 0.216 201 A C 1.988 179.572 177.584 0.001 0.000 1.186 201 A CA 1.580 53.617 52.037 0.001 0.000 0.620 201 A CB -1.164 17.866 19.000 0.049 0.000 0.822 201 A HN 0.652 nan 8.150 nan 0.000 0.443 202 F N 1.119 121.021 119.950 -0.079 0.000 2.095 202 F HA -0.129 4.397 4.527 -0.003 0.000 0.298 202 F C 2.548 178.168 175.800 -0.300 0.000 1.104 202 F CA 1.139 59.080 58.000 -0.097 0.000 1.232 202 F CB -0.579 38.435 39.000 0.024 0.000 0.987 202 F HN 0.257 nan 8.300 nan 0.000 0.475 203 A N -0.573 121.968 122.820 -0.466 0.000 1.883 203 A HA -0.230 4.089 4.320 -0.003 0.000 0.217 203 A C 2.230 179.360 177.584 -0.757 0.000 1.186 203 A CA 2.511 53.915 52.037 -1.055 0.000 0.624 203 A CB -1.506 17.030 19.000 -0.774 0.000 0.822 203 A HN 0.443 nan 8.150 nan 0.000 0.444 204 T N 0.165 114.457 114.554 -0.437 0.000 2.746 204 T HA -0.010 4.338 4.350 -0.003 0.000 0.267 204 T C 2.184 176.681 174.700 -0.338 0.000 1.039 204 T CA 1.543 63.450 62.100 -0.322 0.000 1.142 204 T CB -0.448 68.301 68.868 -0.197 0.000 0.866 204 T HN 0.620 nan 8.240 nan 0.000 0.444 205 A N 1.304 123.909 122.820 -0.357 0.000 1.972 205 A HA -0.045 4.273 4.320 -0.003 0.000 0.219 205 A C 2.427 179.764 177.584 -0.412 0.000 1.169 205 A CA 1.673 53.517 52.037 -0.322 0.000 0.635 205 A CB -0.772 18.079 19.000 -0.249 0.000 0.810 205 A HN 0.541 nan 8.150 nan 0.000 0.446 206 V N -3.725 115.813 119.914 -0.626 0.000 3.623 206 V HA 0.515 4.633 4.120 -0.003 0.000 0.271 206 V C 1.163 177.009 176.094 -0.413 0.000 1.248 206 V CA 0.701 62.666 62.300 -0.558 0.000 1.156 206 V CB -0.888 30.476 31.823 -0.765 0.000 0.870 206 V HN 1.566 nan 8.190 nan 0.000 0.453 207 G N -0.172 108.405 108.800 -0.370 0.000 2.149 207 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.235 207 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.235 207 G C 0.096 174.848 174.900 -0.246 0.000 1.018 207 G CA 0.678 45.628 45.100 -0.250 0.000 0.728 207 G HN 1.191 nan 8.290 nan 0.000 0.508 208 S N -1.340 114.132 115.700 -0.380 0.000 3.516 208 S HA 0.938 5.407 4.470 -0.003 0.000 0.288 208 S C 0.162 174.597 174.600 -0.274 0.000 1.051 208 S CA 1.145 59.175 58.200 -0.282 0.000 1.109 208 S CB 1.568 64.568 63.200 -0.335 0.000 1.338 208 S HN 1.959 nan 8.310 nan 0.000 0.743 209 S N -1.032 114.551 115.700 -0.195 0.000 2.588 209 S HA 0.579 5.048 4.470 -0.003 0.000 0.269 209 S C -1.362 173.112 174.600 -0.209 0.000 1.157 209 S CA -0.687 57.395 58.200 -0.196 0.000 0.824 209 S CB 0.933 64.061 63.200 -0.120 0.000 1.126 209 S HN 0.975 nan 8.310 nan 0.000 0.464 210 C N 2.843 121.907 119.300 -0.393 0.000 3.445 210 C HA 0.612 5.070 4.460 -0.003 0.000 0.213 210 C C 1.840 176.384 174.990 -0.744 0.000 1.319 210 C CA 0.172 58.665 59.018 -0.875 0.000 1.402 210 C CB -1.065 26.332 27.740 -0.571 0.000 1.819 210 C HN 1.110 nan 8.230 nan 0.000 0.491 211 S N 1.924 117.307 115.700 -0.528 0.000 2.370 211 S HA -0.215 4.253 4.470 -0.003 0.000 0.226 211 S C 1.548 176.116 174.600 -0.054 0.000 1.033 211 S CA 1.832 59.948 58.200 -0.141 0.000 1.011 211 S CB -0.519 62.712 63.200 0.052 0.000 0.852 211 S HN 1.004 nan 8.310 nan 0.000 0.457 212 W N 0.819 122.151 121.300 0.054 0.000 2.425 212 W HA 0.149 4.808 4.660 -0.002 0.000 0.277 212 W C 2.061 178.619 176.519 0.065 0.000 1.231 212 W CA 0.122 57.499 57.345 0.053 0.000 1.248 212 W CB -1.223 28.256 29.460 0.032 0.000 1.117 212 W HN 0.276 nan 8.180 nan 0.000 0.568 213 C N 1.584 120.682 119.300 -0.336 0.000 2.462 213 C HA -0.191 4.268 4.460 -0.003 0.000 0.278 213 C C 2.479 177.432 174.990 -0.062 0.000 1.253 213 C CA 1.532 60.455 59.018 -0.158 0.000 1.713 213 C CB -1.143 26.458 27.740 -0.232 0.000 2.049 213 C HN 0.347 nan 8.230 nan 0.000 0.477 214 D N 1.392 121.738 120.400 -0.091 0.000 2.104 214 D HA -0.113 4.525 4.640 -0.003 0.000 0.194 214 D C 2.349 178.659 176.300 0.018 0.000 0.994 214 D CA 2.138 56.115 54.000 -0.037 0.000 0.830 214 D CB -0.665 40.103 40.800 -0.053 0.000 0.959 214 D HN 0.621 nan 8.370 nan 0.000 0.452 215 S N 0.181 115.913 115.700 0.053 0.000 2.387 215 S HA -0.115 4.353 4.470 -0.003 0.000 0.226 215 S C 1.778 176.438 174.600 0.101 0.000 1.026 215 S CA 0.671 58.923 58.200 0.086 0.000 0.972 215 S CB -0.156 63.114 63.200 0.116 0.000 0.814 215 S HN 0.106 nan 8.310 nan 0.000 0.477 216 Q N 1.305 121.173 119.800 0.113 0.000 2.212 216 Q HA 0.326 4.664 4.340 -0.003 0.000 0.199 216 Q C 2.537 178.497 176.000 -0.067 0.000 0.950 216 Q CA 1.099 56.949 55.803 0.079 0.000 0.863 216 Q CB -0.929 27.921 28.738 0.188 0.000 0.944 216 Q HN 0.657 nan 8.270 nan 0.000 0.465 217 A N 2.452 125.262 122.820 -0.017 0.000 1.873 217 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 217 A C -0.403 177.251 177.584 0.115 0.000 1.193 217 A CA 1.692 53.747 52.037 0.030 0.000 0.629 217 A CB -1.672 17.328 19.000 -0.000 0.000 0.826 217 A HN 0.272 nan 8.150 nan 0.000 0.447 218 P HA -0.128 nan 4.420 nan 0.000 0.220 218 P C 1.300 178.610 177.300 0.016 0.000 1.148 218 P CA 1.035 64.178 63.100 0.071 0.000 0.803 218 P CB -0.046 31.695 31.700 0.068 0.000 0.782 219 Q N -0.795 118.984 119.800 -0.034 0.000 2.137 219 Q HA 0.032 4.371 4.340 -0.003 0.000 0.198 219 Q C 2.261 178.095 176.000 -0.277 0.000 0.960 219 Q CA 0.979 56.747 55.803 -0.057 0.000 0.847 219 Q CB -0.657 28.140 28.738 0.098 0.000 0.915 219 Q HN 0.368 nan 8.270 nan 0.000 0.448 220 I N 0.492 120.737 120.570 -0.542 0.000 2.252 220 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 220 I C 2.260 178.277 176.117 -0.166 0.000 1.102 220 I CA 0.571 61.530 61.300 -0.568 0.000 1.385 220 I CB -0.281 37.400 38.000 -0.531 0.000 1.064 220 I HN 0.131 nan 8.210 nan 0.000 0.414 221 L N 0.486 121.603 121.223 -0.178 0.000 2.012 221 L HA -0.263 4.076 4.340 -0.003 0.000 0.210 221 L C 2.649 179.510 176.870 -0.016 0.000 1.073 221 L CA 1.801 56.492 54.840 -0.248 0.000 0.748 221 L CB -0.725 41.122 42.059 -0.353 0.000 0.891 221 L HN 0.351 nan 8.230 nan 0.000 0.431 222 c N -1.087 117.535 118.600 0.038 0.000 2.393 222 c HA -0.274 4.295 4.570 -0.003 0.000 0.276 222 c C 2.747 176.973 174.090 0.228 0.000 1.215 222 c CA 1.308 57.711 56.329 0.123 0.000 1.743 222 c CB -1.166 41.419 42.510 0.125 0.000 2.044 222 c HN 0.735 nan 8.230 nan 0.000 0.464 223 Y N 0.943 121.319 120.300 0.127 0.000 2.181 223 Y HA -0.124 4.424 4.550 -0.003 0.000 0.288 223 Y C 2.100 178.216 175.900 0.360 0.000 1.146 223 Y CA 1.840 60.081 58.100 0.236 0.000 1.164 223 Y CB -1.012 37.647 38.460 0.331 0.000 0.982 223 Y HN 0.339 nan 8.280 nan 0.000 0.515 224 L N 0.661 121.992 121.223 0.181 0.000 2.129 224 L HA -0.270 4.068 4.340 -0.003 0.000 0.212 224 L C 2.164 179.326 176.870 0.487 0.000 1.087 224 L CA 1.827 56.819 54.840 0.253 0.000 0.757 224 L CB -0.671 41.444 42.059 0.093 0.000 0.896 224 L HN 0.265 nan 8.230 nan 0.000 0.434 225 Q N -1.079 118.961 119.800 0.401 0.000 2.181 225 Q HA -0.151 4.188 4.340 -0.003 0.000 0.205 225 Q C 2.323 178.580 176.000 0.428 0.000 0.980 225 Q CA 1.573 57.634 55.803 0.429 0.000 0.862 225 Q CB -0.695 28.200 28.738 0.261 0.000 0.905 225 Q HN 0.516 nan 8.270 nan 0.000 0.429 226 S N 0.515 116.409 115.700 0.323 0.000 2.442 226 S HA -0.042 4.426 4.470 -0.003 0.000 0.236 226 S C 1.343 176.096 174.600 0.255 0.000 1.007 226 S CA 0.563 58.916 58.200 0.255 0.000 0.965 226 S CB -0.239 63.057 63.200 0.160 0.000 0.773 226 S HN 0.317 nan 8.310 nan 0.000 0.504 227 F N 0.120 120.210 119.950 0.234 0.000 2.558 227 F HA 0.102 4.627 4.527 -0.003 0.000 0.298 227 F C 1.113 176.937 175.800 0.041 0.000 1.119 227 F CA -0.356 57.643 58.000 -0.001 0.000 1.451 227 F CB -0.129 38.828 39.000 -0.072 0.000 1.091 227 F HN 0.319 nan 8.300 nan 0.000 0.563 228 W N 3.003 124.437 121.300 0.223 0.000 2.356 228 W HA 0.091 4.749 4.660 -0.003 0.000 0.311 228 W C 0.992 177.516 176.519 0.010 0.000 1.328 228 W CA 0.288 57.727 57.345 0.157 0.000 1.251 228 W CB 1.102 30.732 29.460 0.283 0.000 1.280 228 W HN 0.036 nan 8.180 nan 0.000 0.524 229 T N 1.470 115.513 114.554 -0.851 0.000 3.057 229 T HA 0.212 4.560 4.350 -0.003 0.000 0.254 229 T C 1.311 175.516 174.700 -0.826 0.000 1.094 229 T CA 0.903 62.557 62.100 -0.744 0.000 1.088 229 T CB 0.297 68.663 68.868 -0.837 0.000 0.934 229 T HN 0.930 nan 8.240 nan 0.000 0.497 230 G N -0.303 107.584 108.800 -1.520 0.000 2.255 230 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.196 230 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.196 230 G C 0.982 175.501 174.900 -0.635 0.000 0.998 230 G CA 0.384 45.030 45.100 -0.758 0.000 0.656 230 G HN 0.505 nan 8.290 nan 0.000 0.490 231 S N -1.472 113.658 115.700 -0.950 0.000 2.769 231 S HA 0.525 4.993 4.470 -0.003 0.000 0.258 231 S C 0.047 174.522 174.600 -0.209 0.000 1.080 231 S CA 1.050 59.028 58.200 -0.370 0.000 0.943 231 S CB 0.591 63.740 63.200 -0.086 0.000 0.893 231 S HN 1.299 nan 8.310 nan 0.000 0.490 232 Y N -0.898 119.020 120.300 -0.637 0.000 2.788 232 Y HA 0.655 5.203 4.550 -0.003 0.000 0.335 232 Y C -1.673 174.149 175.900 -0.130 0.000 1.287 232 Y CA -1.624 56.386 58.100 -0.150 0.000 1.068 232 Y CB 0.315 38.735 38.460 -0.067 0.000 1.340 232 Y HN -0.125 nan 8.280 nan 0.000 0.449 233 I N 2.873 123.548 120.570 0.176 0.000 2.325 233 I HA 0.257 4.426 4.170 -0.003 0.000 0.291 233 I C -0.565 175.496 176.117 -0.093 0.000 1.019 233 I CA -0.629 60.634 61.300 -0.062 0.000 1.302 233 I CB 1.213 38.946 38.000 -0.445 0.000 1.401 233 I HN 0.490 nan 8.210 nan 0.000 0.485 234 L N 6.457 127.572 121.223 -0.179 0.000 2.462 234 L HA 0.160 4.498 4.340 -0.003 0.000 0.272 234 L C 1.313 178.169 176.870 -0.023 0.000 1.166 234 L CA 0.652 55.412 54.840 -0.135 0.000 0.880 234 L CB 1.221 43.069 42.059 -0.351 0.000 1.142 234 L HN 0.801 nan 8.230 nan 0.000 0.473 235 A N 4.602 127.431 122.820 0.016 0.000 1.897 235 A HA 0.035 4.353 4.320 -0.003 0.000 0.215 235 A C 0.622 178.270 177.584 0.106 0.000 1.181 235 A CA 1.082 53.149 52.037 0.050 0.000 0.620 235 A CB -0.269 18.767 19.000 0.058 0.000 0.821 235 A HN 0.808 nan 8.150 nan 0.000 0.443 236 N N -2.058 116.675 118.700 0.056 0.000 2.331 236 N HA 0.454 5.192 4.740 -0.003 0.000 0.280 236 N C -1.808 173.669 175.510 -0.054 0.000 1.155 236 N CA -0.453 52.659 53.050 0.102 0.000 0.822 236 N CB 1.236 39.771 38.487 0.080 0.000 1.619 236 N HN 0.074 nan 8.380 nan 0.000 0.476 237 F N 0.731 120.772 119.950 0.151 0.000 2.377 237 F HA 0.253 4.778 4.527 -0.003 0.000 0.328 237 F C 0.960 176.783 175.800 0.038 0.000 1.094 237 F CA 0.101 58.128 58.000 0.044 0.000 1.093 237 F CB 0.472 39.475 39.000 0.004 0.000 1.214 237 F HN 0.448 nan 8.300 nan 0.000 0.518 238 D N 0.360 120.891 120.400 0.218 0.000 2.988 238 D HA -0.186 4.452 4.640 -0.003 0.000 0.221 238 D C -0.361 175.970 176.300 0.052 0.000 1.122 238 D CA 0.623 54.684 54.000 0.102 0.000 0.821 238 D CB -1.252 39.591 40.800 0.070 0.000 1.098 238 D HN 0.344 nan 8.370 nan 0.000 0.433 239 S N -0.825 114.905 115.700 0.049 0.000 2.566 239 S HA 0.566 5.035 4.470 -0.003 0.000 0.298 239 S C 0.977 175.582 174.600 0.009 0.000 1.083 239 S CA 0.212 58.417 58.200 0.008 0.000 0.978 239 S CB 1.860 65.050 63.200 -0.017 0.000 1.073 239 S HN 0.117 nan 8.310 nan 0.000 0.491 240 S N 2.706 118.405 115.700 -0.002 0.000 2.556 240 S HA 0.310 4.778 4.470 -0.003 0.000 0.216 240 S C 0.636 175.235 174.600 -0.003 0.000 0.970 240 S CA -0.483 57.718 58.200 0.002 0.000 0.912 240 S CB -0.082 63.120 63.200 0.004 0.000 0.790 240 S HN 0.665 nan 8.310 nan 0.000 0.504 241 R N 1.657 122.147 120.500 -0.017 0.000 2.652 241 R HA 0.317 4.656 4.340 -0.003 0.000 0.271 241 R C 1.756 178.051 176.300 -0.007 0.000 1.129 241 R CA 0.411 56.499 56.100 -0.021 0.000 1.200 241 R CB 0.136 30.397 30.300 -0.066 0.000 1.146 241 R HN 0.418 nan 8.270 nan 0.000 0.581 242 S N -0.373 115.320 115.700 -0.012 0.000 2.383 242 S HA -0.043 4.426 4.470 -0.003 0.000 0.227 242 S C 1.505 176.144 174.600 0.065 0.000 1.026 242 S CA 0.815 59.016 58.200 0.002 0.000 0.981 242 S CB -0.141 63.015 63.200 -0.074 0.000 0.818 242 S HN 0.975 nan 8.310 nan 0.000 0.472 243 G N 0.591 109.408 108.800 0.029 0.000 2.179 243 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.220 243 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.220 243 G C -0.118 174.843 174.900 0.102 0.000 0.990 243 G CA -0.044 45.106 45.100 0.083 0.000 0.646 243 G HN 0.575 nan 8.290 nan 0.000 0.517 244 K N 1.224 121.589 120.400 -0.058 0.000 2.312 244 K HA 0.497 4.816 4.320 -0.003 0.000 0.287 244 K C -0.913 175.686 176.600 -0.001 0.000 1.062 244 K CA -0.141 56.047 56.287 -0.164 0.000 0.934 244 K CB 0.875 33.137 32.500 -0.397 0.000 1.027 244 K HN 0.195 nan 8.250 nan 0.000 0.478 245 D N 1.257 121.710 120.400 0.088 0.000 2.886 245 D HA 0.074 4.712 4.640 -0.003 0.000 0.216 245 D C 0.213 176.652 176.300 0.233 0.000 1.256 245 D CA -0.435 53.704 54.000 0.231 0.000 0.844 245 D CB 1.852 42.797 40.800 0.240 0.000 1.669 245 D HN 0.337 nan 8.370 nan 0.000 0.513 246 T N 1.632 116.361 114.554 0.292 0.000 3.025 246 T HA -0.137 4.211 4.350 -0.003 0.000 0.270 246 T C 1.596 176.430 174.700 0.224 0.000 1.126 246 T CA 0.857 63.084 62.100 0.210 0.000 1.105 246 T CB -0.185 68.749 68.868 0.111 0.000 0.884 246 T HN 0.459 nan 8.240 nan 0.000 0.522 247 N N 2.432 121.287 118.700 0.258 0.000 2.091 247 N HA -0.200 4.538 4.740 -0.003 0.000 0.193 247 N C 1.891 177.547 175.510 0.243 0.000 1.021 247 N CA 2.562 55.656 53.050 0.072 0.000 0.862 247 N CB -0.803 37.707 38.487 0.039 0.000 1.018 247 N HN 0.558 nan 8.380 nan 0.000 0.429 248 T N -1.840 112.833 114.554 0.199 0.000 2.867 248 T HA -0.031 4.317 4.350 -0.003 0.000 0.268 248 T C 2.162 176.990 174.700 0.213 0.000 1.057 248 T CA 0.750 62.936 62.100 0.142 0.000 1.136 248 T CB -0.364 68.371 68.868 -0.222 0.000 0.874 248 T HN 0.074 nan 8.240 nan 0.000 0.466 249 L N 0.571 121.895 121.223 0.169 0.000 2.044 249 L HA 0.256 4.594 4.340 -0.003 0.000 0.205 249 L C 2.622 179.615 176.870 0.204 0.000 1.075 249 L CA 1.253 56.181 54.840 0.146 0.000 0.747 249 L CB -0.729 41.365 42.059 0.058 0.000 0.903 249 L HN 0.264 nan 8.230 nan 0.000 0.435 250 L N -1.176 120.208 121.223 0.268 0.000 2.042 250 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 250 L C 2.549 179.759 176.870 0.567 0.000 1.076 250 L CA 1.408 56.502 54.840 0.425 0.000 0.749 250 L CB -1.351 40.943 42.059 0.391 0.000 0.893 250 L HN 0.413 nan 8.230 nan 0.000 0.432 251 G N -1.114 108.036 108.800 0.583 0.000 2.440 251 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.218 251 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.218 251 G C 1.821 176.857 174.900 0.227 0.000 1.154 251 G CA 1.151 46.445 45.100 0.323 0.000 0.767 251 G HN 0.370 nan 8.290 nan 0.000 0.552 252 S N 0.631 116.521 115.700 0.318 0.000 2.345 252 S HA -0.111 4.357 4.470 -0.003 0.000 0.220 252 S C 2.511 177.233 174.600 0.203 0.000 1.031 252 S CA 1.416 59.781 58.200 0.273 0.000 0.996 252 S CB -0.383 62.969 63.200 0.254 0.000 0.882 252 S HN 0.548 nan 8.310 nan 0.000 0.445 253 I N -0.910 119.723 120.570 0.104 0.000 2.315 253 I HA -0.092 4.077 4.170 -0.003 0.000 0.248 253 I C 1.961 178.050 176.117 -0.047 0.000 1.117 253 I CA 1.693 62.986 61.300 -0.013 0.000 1.404 253 I CB -0.836 37.080 38.000 -0.141 0.000 1.071 253 I HN 0.274 nan 8.210 nan 0.000 0.419 254 H N 1.319 120.518 119.070 0.214 0.000 2.555 254 H HA 0.059 4.613 4.556 -0.002 0.000 0.269 254 H C 1.559 176.919 175.328 0.053 0.000 0.988 254 H CA 1.517 57.650 56.048 0.141 0.000 1.178 254 H CB -0.014 29.820 29.762 0.121 0.000 1.373 254 H HN 0.607 nan 8.280 nan 0.000 0.588 255 T N -2.695 111.960 114.554 0.168 0.000 3.182 255 T HA 0.061 4.409 4.350 -0.003 0.000 0.277 255 T C 0.165 175.169 174.700 0.507 0.000 1.013 255 T CA -0.600 61.593 62.100 0.154 0.000 0.900 255 T CB -0.970 67.895 68.868 -0.004 0.000 1.098 255 T HN 0.027 nan 8.240 nan 0.000 0.543 256 F N 3.277 123.385 119.950 0.264 0.000 2.543 256 F HA 0.459 4.984 4.527 -0.003 0.000 0.375 256 F C -0.188 175.783 175.800 0.286 0.000 1.075 256 F CA -1.260 56.877 58.000 0.228 0.000 1.225 256 F CB 0.457 39.515 39.000 0.097 0.000 1.099 256 F HN 0.058 nan 8.300 nan 0.000 0.561 257 D N 8.863 129.079 120.400 -0.307 0.000 2.414 257 D HA 0.279 4.918 4.640 -0.003 0.000 0.232 257 D C -1.951 173.871 176.300 -0.798 0.000 1.070 257 D CA -2.342 51.316 54.000 -0.569 0.000 0.839 257 D CB 2.093 42.491 40.800 -0.671 0.000 1.079 257 D HN 0.305 nan 8.370 nan 0.000 0.521 258 P HA -0.087 nan 4.420 nan 0.000 0.226 258 P C 0.541 177.825 177.300 -0.027 0.000 1.146 258 P CA 0.744 63.586 63.100 -0.430 0.000 0.773 258 P CB 0.638 32.128 31.700 -0.349 0.000 0.772 259 E N -0.695 119.424 120.200 -0.135 0.000 2.472 259 E HA 0.181 4.529 4.350 -0.003 0.000 0.196 259 E C 1.014 177.572 176.600 -0.070 0.000 1.033 259 E CA -0.105 56.255 56.400 -0.068 0.000 0.886 259 E CB 0.175 29.806 29.700 -0.114 0.000 0.944 259 E HN 0.177 nan 8.360 nan 0.000 0.492 260 A N 1.147 123.907 122.820 -0.099 0.000 2.371 260 A HA 0.532 4.850 4.320 -0.003 0.000 0.257 260 A C 0.865 178.468 177.584 0.031 0.000 1.089 260 A CA 0.270 52.267 52.037 -0.066 0.000 0.794 260 A CB 0.559 19.505 19.000 -0.091 0.000 1.029 260 A HN 0.129 nan 8.150 nan 0.000 0.488 261 G N -0.862 107.954 108.800 0.027 0.000 2.531 261 G HA2 0.351 4.310 3.960 -0.003 0.000 0.253 261 G HA3 0.351 4.310 3.960 -0.003 0.000 0.253 261 G C -0.064 174.885 174.900 0.081 0.000 1.439 261 G CA -0.014 45.126 45.100 0.066 0.000 1.056 261 G HN 0.862 nan 8.290 nan 0.000 0.555 262 c N 1.488 120.145 118.600 0.094 0.000 2.865 262 c HA 0.285 4.854 4.570 -0.003 0.000 0.545 262 c C -0.391 173.717 174.090 0.031 0.000 1.154 262 c CA -1.223 55.161 56.329 0.093 0.000 1.375 262 c CB -2.121 40.492 42.510 0.172 0.000 1.627 262 c HN 0.379 nan 8.230 nan 0.000 0.623 263 D N 1.292 121.697 120.400 0.009 0.000 2.343 263 D HA 0.060 4.698 4.640 -0.003 0.000 0.255 263 D C 0.744 176.971 176.300 -0.122 0.000 1.187 263 D CA 0.210 54.184 54.000 -0.043 0.000 0.875 263 D CB 0.917 41.702 40.800 -0.026 0.000 1.136 263 D HN 0.327 nan 8.370 nan 0.000 0.469 264 D N 0.489 120.759 120.400 -0.218 0.000 2.183 264 D HA -0.132 4.507 4.640 -0.003 0.000 0.203 264 D C 1.985 177.919 176.300 -0.610 0.000 0.969 264 D CA 0.833 54.560 54.000 -0.456 0.000 0.842 264 D CB 0.101 40.631 40.800 -0.449 0.000 0.957 264 D HN 0.382 nan 8.370 nan 0.000 0.484 265 S N -0.268 115.239 115.700 -0.322 0.000 2.399 265 S HA -0.153 4.316 4.470 -0.003 0.000 0.231 265 S C 1.916 176.467 174.600 -0.082 0.000 1.022 265 S CA 1.772 59.848 58.200 -0.207 0.000 0.983 265 S CB -0.661 62.489 63.200 -0.083 0.000 0.803 265 S HN 0.304 nan 8.310 nan 0.000 0.480 266 T N -3.076 111.473 114.554 -0.008 0.000 3.054 266 T HA 0.382 4.730 4.350 -0.003 0.000 0.255 266 T C 0.238 175.186 174.700 0.415 0.000 1.035 266 T CA -0.478 61.770 62.100 0.246 0.000 0.941 266 T CB -0.926 68.112 68.868 0.283 0.000 1.026 266 T HN 0.282 nan 8.240 nan 0.000 0.533 267 F N 1.422 121.446 119.950 0.123 0.000 3.074 267 F HA -0.176 4.350 4.527 -0.002 0.000 0.287 267 F C 0.601 176.493 175.800 0.153 0.000 0.932 267 F CA -0.099 57.989 58.000 0.145 0.000 0.995 267 F CB -2.383 36.804 39.000 0.312 0.000 0.966 267 F HN 0.284 nan 8.300 nan 0.000 0.721 268 Q N 0.339 120.264 119.800 0.209 0.000 2.474 268 Q HA 0.032 4.370 4.340 -0.003 0.000 0.256 268 Q C -1.087 174.995 176.000 0.136 0.000 1.048 268 Q CA -0.938 54.992 55.803 0.211 0.000 0.922 268 Q CB 0.222 29.066 28.738 0.177 0.000 1.288 268 Q HN 0.045 nan 8.270 nan 0.000 0.484 269 P HA -0.152 nan 4.420 nan 0.000 0.216 269 P C 1.070 178.284 177.300 -0.144 0.000 1.150 269 P CA 1.573 64.639 63.100 -0.057 0.000 0.843 269 P CB 0.081 31.660 31.700 -0.201 0.000 0.787 270 c N -3.230 115.293 118.600 -0.128 0.000 2.697 270 c HA 0.328 4.896 4.570 -0.003 0.000 0.267 270 c C 1.244 175.379 174.090 0.074 0.000 1.278 270 c CA -0.535 55.728 56.329 -0.109 0.000 1.708 270 c CB -1.925 40.428 42.510 -0.263 0.000 1.860 270 c HN 0.164 nan 8.230 nan 0.000 0.589 271 S N 1.957 117.673 115.700 0.028 0.000 2.560 271 S HA 0.260 4.728 4.470 -0.003 0.000 0.284 271 S C -1.248 173.344 174.600 -0.015 0.000 1.327 271 S CA -0.360 57.841 58.200 0.000 0.000 1.055 271 S CB 0.630 63.787 63.200 -0.072 0.000 0.868 271 S HN 0.284 nan 8.310 nan 0.000 0.506 272 P HA -0.149 nan 4.420 nan 0.000 0.217 272 P C 1.408 178.667 177.300 -0.069 0.000 1.151 272 P CA 1.390 64.501 63.100 0.018 0.000 0.849 272 P CB 0.037 31.752 31.700 0.025 0.000 0.787 273 R N -0.548 119.793 120.500 -0.266 0.000 2.066 273 R HA -0.024 4.314 4.340 -0.003 0.000 0.232 273 R C 2.393 178.686 176.300 -0.012 0.000 1.131 273 R CA 1.544 57.367 56.100 -0.460 0.000 0.955 273 R CB -1.024 28.682 30.300 -0.990 0.000 0.851 273 R HN 0.138 nan 8.270 nan 0.000 0.432 274 A N 1.048 123.877 122.820 0.016 0.000 1.933 274 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 274 A C 2.142 179.737 177.584 0.018 0.000 1.175 274 A CA 1.093 53.191 52.037 0.103 0.000 0.628 274 A CB -0.457 18.602 19.000 0.099 0.000 0.814 274 A HN 0.163 nan 8.150 nan 0.000 0.444 275 L N -0.895 120.254 121.223 -0.123 0.000 2.027 275 L HA -0.166 4.172 4.340 -0.003 0.000 0.206 275 L C 3.131 179.931 176.870 -0.117 0.000 1.074 275 L CA 1.078 55.665 54.840 -0.422 0.000 0.745 275 L CB -0.676 40.995 42.059 -0.648 0.000 0.898 275 L HN 0.425 nan 8.230 nan 0.000 0.433 276 A N 0.553 123.435 122.820 0.102 0.000 1.908 276 A HA -0.290 4.028 4.320 -0.003 0.000 0.218 276 A C 2.037 179.811 177.584 0.317 0.000 1.181 276 A CA 2.345 54.550 52.037 0.280 0.000 0.627 276 A CB -0.869 18.378 19.000 0.412 0.000 0.818 276 A HN 0.518 nan 8.150 nan 0.000 0.445 277 N N -0.941 117.962 118.700 0.338 0.000 2.120 277 N HA -0.240 4.499 4.740 -0.003 0.000 0.188 277 N C 1.847 177.491 175.510 0.223 0.000 1.024 277 N CA 1.874 55.111 53.050 0.312 0.000 0.852 277 N CB -0.444 38.227 38.487 0.308 0.000 1.003 277 N HN 0.627 nan 8.380 nan 0.000 0.424 278 H N 0.662 119.805 119.070 0.121 0.000 2.319 278 H HA -0.157 4.398 4.556 -0.003 0.000 0.297 278 H C 1.960 177.428 175.328 0.233 0.000 1.097 278 H CA 2.002 58.128 56.048 0.130 0.000 1.285 278 H CB -0.158 29.637 29.762 0.056 0.000 1.368 278 H HN 0.318 nan 8.280 nan 0.000 0.495 279 K N 0.266 120.961 120.400 0.491 0.000 2.026 279 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 279 K C 2.249 178.966 176.600 0.195 0.000 1.048 279 K CA 1.500 58.035 56.287 0.412 0.000 0.929 279 K CB 0.090 32.833 32.500 0.405 0.000 0.713 279 K HN 0.249 nan 8.250 nan 0.000 0.439 280 E N 0.378 120.656 120.200 0.129 0.000 2.085 280 E HA -0.172 4.177 4.350 -0.003 0.000 0.194 280 E C 2.139 178.671 176.600 -0.113 0.000 0.994 280 E CA 1.397 57.783 56.400 -0.023 0.000 0.801 280 E CB -0.188 29.463 29.700 -0.081 0.000 0.743 280 E HN 0.185 nan 8.360 nan 0.000 0.453 281 V N 1.069 120.942 119.914 -0.069 0.000 2.270 281 V HA -0.208 3.910 4.120 -0.003 0.000 0.245 281 V C 2.594 178.707 176.094 0.031 0.000 1.043 281 V CA 1.311 63.571 62.300 -0.068 0.000 1.014 281 V CB -0.497 31.327 31.823 0.002 0.000 0.645 281 V HN 0.058 nan 8.190 nan 0.000 0.447 282 V N 0.233 120.193 119.914 0.077 0.000 2.295 282 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 282 V C 2.248 178.468 176.094 0.211 0.000 1.049 282 V CA 2.258 64.691 62.300 0.223 0.000 1.024 282 V CB -0.761 31.176 31.823 0.191 0.000 0.648 282 V HN 0.545 nan 8.190 nan 0.000 0.447 283 D N 0.330 120.789 120.400 0.099 0.000 2.221 283 D HA -0.126 4.513 4.640 -0.003 0.000 0.204 283 D C 2.351 178.592 176.300 -0.099 0.000 0.982 283 D CA 1.578 55.596 54.000 0.032 0.000 0.857 283 D CB -0.245 40.565 40.800 0.017 0.000 0.934 283 D HN 0.616 nan 8.370 nan 0.000 0.475 284 S N -0.782 114.764 115.700 -0.256 0.000 2.474 284 S HA -0.106 4.362 4.470 -0.003 0.000 0.235 284 S C 1.532 175.742 174.600 -0.649 0.000 0.997 284 S CA 0.447 58.345 58.200 -0.503 0.000 0.949 284 S CB -0.471 62.326 63.200 -0.672 0.000 0.766 284 S HN 0.166 nan 8.310 nan 0.000 0.517 285 F N 1.340 121.165 119.950 -0.208 0.000 2.731 285 F HA 0.457 4.982 4.527 -0.003 0.000 0.298 285 F C 2.352 177.974 175.800 -0.298 0.000 1.106 285 F CA -0.713 57.063 58.000 -0.372 0.000 1.329 285 F CB -0.107 38.727 39.000 -0.276 0.000 1.100 285 F HN 0.028 nan 8.300 nan 0.000 0.592 286 R N 0.255 120.756 120.500 0.001 0.000 2.091 286 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 286 R C 2.018 178.299 176.300 -0.032 0.000 1.136 286 R CA 1.855 57.964 56.100 0.016 0.000 0.959 286 R CB -0.706 29.610 30.300 0.026 0.000 0.856 286 R HN 0.313 nan 8.270 nan 0.000 0.437 287 S N 0.084 115.734 115.700 -0.083 0.000 2.557 287 S HA 0.094 4.562 4.470 -0.003 0.000 0.223 287 S C 1.590 176.131 174.600 -0.097 0.000 0.969 287 S CA -0.359 57.798 58.200 -0.072 0.000 0.927 287 S CB -0.134 63.025 63.200 -0.068 0.000 0.806 287 S HN 0.453 nan 8.310 nan 0.000 0.489 288 I N -3.269 117.191 120.570 -0.184 0.000 4.070 288 I HA 0.476 4.645 4.170 -0.003 0.000 0.328 288 I C -0.896 175.178 176.117 -0.073 0.000 1.298 288 I CA -0.591 60.592 61.300 -0.195 0.000 1.173 288 I CB 0.120 37.935 38.000 -0.309 0.000 1.051 288 I HN 0.008 nan 8.210 nan 0.000 0.409 289 Y N 1.329 121.625 120.300 -0.007 0.000 2.328 289 Y HA 0.411 4.960 4.550 -0.003 0.000 0.336 289 Y C 1.537 177.421 175.900 -0.027 0.000 0.960 289 Y CA -1.805 56.275 58.100 -0.034 0.000 1.134 289 Y CB 1.398 39.823 38.460 -0.058 0.000 1.166 289 Y HN -0.154 nan 8.280 nan 0.000 0.464 290 T N 2.483 117.114 114.554 0.127 0.000 2.803 290 T HA -0.182 4.166 4.350 -0.003 0.000 0.269 290 T C 1.951 176.684 174.700 0.055 0.000 1.052 290 T CA 1.339 63.474 62.100 0.059 0.000 1.136 290 T CB -0.145 68.739 68.868 0.027 0.000 0.864 290 T HN 0.545 nan 8.240 nan 0.000 0.467 291 L N 1.418 122.675 121.223 0.058 0.000 2.265 291 L HA 0.024 4.362 4.340 -0.003 0.000 0.215 291 L C 1.597 178.516 176.870 0.082 0.000 1.117 291 L CA 1.349 56.217 54.840 0.047 0.000 0.782 291 L CB -0.279 41.767 42.059 -0.021 0.000 0.914 291 L HN 0.122 nan 8.230 nan 0.000 0.441 292 N N -0.945 117.819 118.700 0.106 0.000 2.299 292 N HA 0.005 4.744 4.740 -0.003 0.000 0.187 292 N C -0.210 175.334 175.510 0.057 0.000 1.099 292 N CA 0.045 53.151 53.050 0.093 0.000 0.867 292 N CB -0.175 38.384 38.487 0.120 0.000 0.974 292 N HN 0.261 nan 8.380 nan 0.000 0.477 293 D N 0.028 120.457 120.400 0.048 0.000 2.533 293 D HA 0.229 4.868 4.640 -0.003 0.000 0.236 293 D C 1.510 177.824 176.300 0.022 0.000 1.137 293 D CA 1.303 55.320 54.000 0.028 0.000 0.867 293 D CB 0.336 41.150 40.800 0.024 0.000 1.170 293 D HN 0.359 nan 8.370 nan 0.000 0.474 294 G N 1.874 110.683 108.800 0.015 0.000 2.268 294 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.240 294 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.240 294 G C 0.447 175.352 174.900 0.009 0.000 1.010 294 G CA 0.016 45.121 45.100 0.010 0.000 0.618 294 G HN 0.493 nan 8.290 nan 0.000 0.516 295 L N 2.190 123.422 121.223 0.015 0.000 2.461 295 L HA 0.492 4.831 4.340 -0.003 0.000 0.272 295 L C 1.407 178.285 176.870 0.013 0.000 1.197 295 L CA 0.207 55.055 54.840 0.014 0.000 0.836 295 L CB 1.000 43.071 42.059 0.020 0.000 1.105 295 L HN 0.498 nan 8.230 nan 0.000 0.477 296 S N -0.068 115.637 115.700 0.007 0.000 2.707 296 S HA 0.181 4.649 4.470 -0.003 0.000 0.276 296 S C 0.564 175.170 174.600 0.010 0.000 1.179 296 S CA -0.888 57.312 58.200 0.001 0.000 0.992 296 S CB 1.389 64.582 63.200 -0.012 0.000 1.030 296 S HN 0.621 nan 8.310 nan 0.000 0.554 297 D N 0.526 120.924 120.400 -0.003 0.000 2.351 297 D HA -0.053 4.586 4.640 -0.003 0.000 0.216 297 D C 1.231 177.500 176.300 -0.051 0.000 0.968 297 D CA 0.877 54.874 54.000 -0.005 0.000 0.899 297 D CB 0.029 40.816 40.800 -0.022 0.000 0.907 297 D HN 0.501 nan 8.370 nan 0.000 0.514 298 S N -0.408 115.250 115.700 -0.071 0.000 2.575 298 S HA 0.012 4.480 4.470 -0.003 0.000 0.215 298 S C 0.398 174.969 174.600 -0.048 0.000 0.966 298 S CA -0.046 58.065 58.200 -0.148 0.000 0.911 298 S CB 0.362 63.500 63.200 -0.104 0.000 0.780 298 S HN 0.169 nan 8.310 nan 0.000 0.514 299 E N 0.960 121.197 120.200 0.061 0.000 2.207 299 E HA 0.616 4.965 4.350 -0.003 0.000 0.270 299 E C -0.540 176.122 176.600 0.103 0.000 0.927 299 E CA -0.699 55.760 56.400 0.099 0.000 0.799 299 E CB 1.740 31.451 29.700 0.017 0.000 1.172 299 E HN 0.304 nan 8.360 nan 0.000 0.404 300 A N 1.730 124.447 122.820 -0.173 0.000 2.462 300 A HA 0.379 4.697 4.320 -0.003 0.000 0.243 300 A C 0.122 177.457 177.584 -0.416 0.000 1.076 300 A CA -0.317 51.191 52.037 -0.881 0.000 0.773 300 A CB 0.054 18.265 19.000 -1.314 0.000 1.010 300 A HN 0.397 nan 8.150 nan 0.000 0.493 301 V N -1.303 118.443 119.914 -0.279 0.000 3.141 301 V HA 0.898 5.016 4.120 -0.003 0.000 0.312 301 V C 0.313 176.521 176.094 0.190 0.000 1.157 301 V CA -0.696 61.633 62.300 0.047 0.000 1.041 301 V CB 1.184 33.085 31.823 0.130 0.000 1.071 301 V HN 1.705 nan 8.190 nan 0.000 0.441 302 A N 1.418 124.351 122.820 0.187 0.000 2.450 302 A HA 0.661 4.979 4.320 -0.003 0.000 0.255 302 A C -0.184 177.427 177.584 0.045 0.000 1.096 302 A CA -0.178 51.961 52.037 0.169 0.000 0.778 302 A CB 0.051 19.105 19.000 0.089 0.000 1.031 302 A HN 1.287 nan 8.150 nan 0.000 0.494 303 V N 2.671 122.510 119.914 -0.126 0.000 2.628 303 V HA 0.699 4.817 4.120 -0.003 0.000 0.306 303 V C 0.973 176.618 176.094 -0.747 0.000 1.045 303 V CA 0.149 62.108 62.300 -0.568 0.000 0.905 303 V CB 1.718 33.300 31.823 -0.402 0.000 0.997 303 V HN 1.186 nan 8.190 nan 0.000 0.436 304 G N 2.845 110.836 108.800 -1.349 0.000 2.857 304 G HA2 0.440 4.398 3.960 -0.003 0.000 0.217 304 G HA3 0.440 4.398 3.960 -0.003 0.000 0.217 304 G C 0.473 174.915 174.900 -0.764 0.000 1.357 304 G CA -0.505 44.128 45.100 -0.779 0.000 1.033 304 G HN 0.594 nan 8.290 nan 0.000 0.571 305 R N -1.197 118.893 120.500 -0.684 0.000 2.048 305 R HA 0.161 4.499 4.340 -0.003 0.000 0.224 305 R C -0.027 176.317 176.300 0.073 0.000 1.163 305 R CA 1.094 56.816 56.100 -0.629 0.000 0.956 305 R CB -0.238 29.177 30.300 -1.475 0.000 0.849 305 R HN 0.616 nan 8.270 nan 0.000 0.435 306 Y N -3.088 117.242 120.300 0.051 0.000 2.544 306 Y HA 0.405 4.954 4.550 -0.003 0.000 0.342 306 Y C -2.533 173.364 175.900 -0.006 0.000 1.062 306 Y CA -2.928 55.203 58.100 0.053 0.000 1.023 306 Y CB 1.112 39.565 38.460 -0.012 0.000 1.308 306 Y HN -0.175 nan 8.280 nan 0.000 0.457 307 P HA -0.122 nan 4.420 nan 0.000 0.222 307 P C 0.124 177.358 177.300 -0.109 0.000 1.147 307 P CA 1.633 64.552 63.100 -0.302 0.000 0.790 307 P CB 0.389 31.827 31.700 -0.436 0.000 0.780 308 E N -0.571 119.676 120.200 0.077 0.000 2.478 308 E HA 0.003 4.351 4.350 -0.003 0.000 0.194 308 E C 0.540 177.182 176.600 0.070 0.000 1.045 308 E CA -0.077 56.397 56.400 0.124 0.000 0.868 308 E CB -0.736 29.100 29.700 0.228 0.000 0.885 308 E HN 0.190 nan 8.360 nan 0.000 0.505 309 D N 0.032 120.252 120.400 -0.299 0.000 2.586 309 D HA -0.039 4.599 4.640 -0.003 0.000 0.234 309 D C 0.137 176.373 176.300 -0.106 0.000 1.132 309 D CA 0.453 54.155 54.000 -0.497 0.000 0.860 309 D CB 0.699 40.911 40.800 -0.979 0.000 1.159 309 D HN -0.107 nan 8.370 nan 0.000 0.490 310 S N 2.700 118.408 115.700 0.013 0.000 2.559 310 S HA -0.036 4.432 4.470 -0.003 0.000 0.226 310 S C 0.160 174.822 174.600 0.104 0.000 1.000 310 S CA -0.504 57.728 58.200 0.054 0.000 0.948 310 S CB -0.061 63.176 63.200 0.063 0.000 0.870 310 S HN 0.557 nan 8.310 nan 0.000 0.497 311 Y N 2.734 123.032 120.300 -0.004 0.000 2.770 311 Y HA 0.045 4.594 4.550 -0.003 0.000 0.342 311 Y C 0.013 175.987 175.900 0.123 0.000 1.221 311 Y CA -0.561 57.566 58.100 0.045 0.000 1.560 311 Y CB -0.952 37.597 38.460 0.149 0.000 1.213 311 Y HN 0.297 nan 8.280 nan 0.000 0.525 312 Y N 4.471 124.635 120.300 -0.226 0.000 4.079 312 Y HA -0.422 4.127 4.550 -0.003 0.000 0.223 312 Y C 1.128 176.930 175.900 -0.163 0.000 1.155 312 Y CA 1.082 59.011 58.100 -0.285 0.000 1.805 312 Y CB -1.721 36.457 38.460 -0.469 0.000 1.571 312 Y HN 0.902 nan 8.280 nan 0.000 0.654 313 N N -2.387 116.317 118.700 0.007 0.000 2.993 313 N HA -0.126 4.612 4.740 -0.003 0.000 0.207 313 N C 0.462 175.984 175.510 0.020 0.000 0.916 313 N CA 1.607 54.660 53.050 0.006 0.000 1.033 313 N CB -1.272 37.209 38.487 -0.010 0.000 1.028 313 N HN 1.485 nan 8.380 nan 0.000 0.565 314 G N 1.055 109.875 108.800 0.033 0.000 3.316 314 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.445 314 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.445 314 G C -0.675 174.233 174.900 0.014 0.000 1.002 314 G CA 0.192 45.313 45.100 0.036 0.000 0.818 314 G HN 0.463 nan 8.290 nan 0.000 0.404 315 N N 2.622 121.261 118.700 -0.103 0.000 2.571 315 N HA 0.640 5.378 4.740 -0.003 0.000 0.273 315 N C -2.991 172.187 175.510 -0.555 0.000 1.340 315 N CA -1.424 51.326 53.050 -0.499 0.000 0.789 315 N CB 2.711 40.923 38.487 -0.460 0.000 1.514 315 N HN 0.289 nan 8.380 nan 0.000 0.499 316 P HA 0.180 nan 4.420 nan 0.000 0.272 316 P C -0.886 175.988 177.300 -0.711 0.000 1.223 316 P CA 0.164 62.662 63.100 -1.003 0.000 0.784 316 P CB 0.462 31.176 31.700 -1.643 0.000 0.923 317 W N 1.094 121.980 121.300 -0.691 0.000 2.736 317 W HA 0.384 5.042 4.660 -0.003 0.000 0.335 317 W C 0.968 177.394 176.519 -0.155 0.000 1.059 317 W CA -0.401 56.714 57.345 -0.383 0.000 1.226 317 W CB 0.224 29.491 29.460 -0.321 0.000 1.416 317 W HN 0.343 nan 8.180 nan 0.000 0.505 318 F N 1.719 121.825 119.950 0.260 0.000 2.102 318 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 318 F C 2.326 178.186 175.800 0.100 0.000 1.105 318 F CA 1.999 60.119 58.000 0.199 0.000 1.239 318 F CB -1.026 37.999 39.000 0.041 0.000 0.991 318 F HN 0.271 nan 8.300 nan 0.000 0.474 319 L N -1.870 119.480 121.223 0.211 0.000 2.191 319 L HA -0.127 4.212 4.340 -0.003 0.000 0.212 319 L C 1.985 178.860 176.870 0.008 0.000 1.103 319 L CA 1.348 56.206 54.840 0.030 0.000 0.769 319 L CB -1.767 40.133 42.059 -0.265 0.000 0.908 319 L HN 0.122 nan 8.230 nan 0.000 0.438 320 C N 0.047 119.353 119.300 0.010 0.000 2.476 320 C HA -0.054 4.405 4.460 -0.003 0.000 0.278 320 C C 2.751 177.675 174.990 -0.110 0.000 1.274 320 C CA 1.183 60.152 59.018 -0.081 0.000 1.713 320 C CB -1.149 26.467 27.740 -0.207 0.000 2.039 320 C HN 0.664 nan 8.230 nan 0.000 0.484 321 T N 1.866 116.396 114.554 -0.041 0.000 2.746 321 T HA -0.111 4.237 4.350 -0.003 0.000 0.267 321 T C 1.674 176.360 174.700 -0.025 0.000 1.039 321 T CA 1.318 63.417 62.100 -0.001 0.000 1.142 321 T CB -0.327 68.648 68.868 0.179 0.000 0.866 321 T HN 0.444 nan 8.240 nan 0.000 0.444 322 L N 0.691 121.949 121.223 0.059 0.000 2.141 322 L HA 0.005 4.343 4.340 -0.003 0.000 0.209 322 L C 2.976 179.848 176.870 0.003 0.000 1.094 322 L CA 0.955 55.844 54.840 0.082 0.000 0.763 322 L CB -0.601 41.553 42.059 0.158 0.000 0.908 322 L HN 0.222 nan 8.230 nan 0.000 0.437 323 A N 0.134 122.935 122.820 -0.031 0.000 1.933 323 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 323 A C 2.556 180.053 177.584 -0.145 0.000 1.175 323 A CA 1.584 53.596 52.037 -0.042 0.000 0.628 323 A CB -0.667 18.331 19.000 -0.004 0.000 0.814 323 A HN 0.376 nan 8.150 nan 0.000 0.444 324 A N -0.252 122.375 122.820 -0.322 0.000 1.940 324 A HA 0.139 4.457 4.320 -0.003 0.000 0.219 324 A C 2.430 179.685 177.584 -0.548 0.000 1.176 324 A CA 2.155 53.833 52.037 -0.598 0.000 0.631 324 A CB -0.789 17.417 19.000 -1.323 0.000 0.814 324 A HN 0.985 nan 8.150 nan 0.000 0.446 325 A N -0.699 121.836 122.820 -0.476 0.000 1.878 325 A HA -0.025 4.293 4.320 -0.003 0.000 0.213 325 A C 1.976 179.323 177.584 -0.396 0.000 1.192 325 A CA 1.429 53.239 52.037 -0.378 0.000 0.619 325 A CB -0.498 18.424 19.000 -0.130 0.000 0.837 325 A HN 0.603 nan 8.150 nan 0.000 0.446 326 E N -0.292 119.840 120.200 -0.113 0.000 2.097 326 E HA -0.305 4.044 4.350 -0.003 0.000 0.196 326 E C 2.167 178.701 176.600 -0.110 0.000 1.000 326 E CA 1.588 58.000 56.400 0.019 0.000 0.804 326 E CB -0.162 29.567 29.700 0.047 0.000 0.740 326 E HN 0.730 nan 8.360 nan 0.000 0.454 327 Q N 0.127 119.844 119.800 -0.139 0.000 2.096 327 Q HA -0.191 4.148 4.340 -0.003 0.000 0.204 327 Q C 2.336 178.181 176.000 -0.258 0.000 0.982 327 Q CA 1.434 57.138 55.803 -0.165 0.000 0.850 327 Q CB -0.033 28.681 28.738 -0.039 0.000 0.901 327 Q HN 0.394 nan 8.270 nan 0.000 0.422 328 L N -0.562 120.494 121.223 -0.280 0.000 2.027 328 L HA -0.195 4.143 4.340 -0.003 0.000 0.206 328 L C 2.300 179.046 176.870 -0.207 0.000 1.074 328 L CA 1.072 55.752 54.840 -0.266 0.000 0.745 328 L CB -0.699 41.236 42.059 -0.205 0.000 0.898 328 L HN 0.271 nan 8.230 nan 0.000 0.433 329 Y N 0.357 120.604 120.300 -0.087 0.000 2.207 329 Y HA -0.254 4.294 4.550 -0.003 0.000 0.287 329 Y C 2.441 178.236 175.900 -0.175 0.000 1.156 329 Y CA 0.956 59.014 58.100 -0.069 0.000 1.182 329 Y CB -0.783 37.659 38.460 -0.030 0.000 0.979 329 Y HN 0.232 nan 8.280 nan 0.000 0.521 330 D N -0.534 119.735 120.400 -0.218 0.000 2.117 330 D HA -0.108 4.530 4.640 -0.003 0.000 0.198 330 D C 2.305 178.335 176.300 -0.450 0.000 0.982 330 D CA 1.387 55.018 54.000 -0.614 0.000 0.828 330 D CB -0.483 39.678 40.800 -1.065 0.000 0.967 330 D HN 0.292 nan 8.370 nan 0.000 0.464 331 A N 0.579 123.109 122.820 -0.482 0.000 1.898 331 A HA -0.110 4.209 4.320 -0.003 0.000 0.216 331 A C 2.372 179.426 177.584 -0.884 0.000 1.181 331 A CA 0.894 52.449 52.037 -0.804 0.000 0.620 331 A CB -0.817 17.606 19.000 -0.963 0.000 0.819 331 A HN 0.197 nan 8.150 nan 0.000 0.442 332 L N -2.023 118.949 121.223 -0.418 0.000 2.042 332 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 332 L C 2.571 179.499 176.870 0.097 0.000 1.076 332 L CA 2.019 56.847 54.840 -0.019 0.000 0.749 332 L CB -0.767 41.393 42.059 0.168 0.000 0.893 332 L HN 0.603 nan 8.230 nan 0.000 0.432 333 Y N 0.715 121.003 120.300 -0.021 0.000 2.097 333 Y HA -0.347 4.201 4.550 -0.002 0.000 0.282 333 Y C 2.772 178.734 175.900 0.104 0.000 1.152 333 Y CA 1.887 60.033 58.100 0.076 0.000 1.136 333 Y CB -0.262 38.262 38.460 0.107 0.000 0.975 333 Y HN 0.157 nan 8.280 nan 0.000 0.498 334 Q N -0.873 119.039 119.800 0.187 0.000 2.061 334 Q HA -0.259 4.080 4.340 -0.003 0.000 0.204 334 Q C 2.099 178.171 176.000 0.120 0.000 0.984 334 Q CA 1.899 57.781 55.803 0.132 0.000 0.846 334 Q CB -0.498 28.280 28.738 0.066 0.000 0.902 334 Q HN 0.602 nan 8.270 nan 0.000 0.421 335 W N 0.875 122.265 121.300 0.151 0.000 2.355 335 W HA -0.172 4.487 4.660 -0.002 0.000 0.309 335 W C 1.854 178.486 176.519 0.188 0.000 1.206 335 W CA 1.123 58.583 57.345 0.190 0.000 1.284 335 W CB -1.251 28.338 29.460 0.214 0.000 1.145 335 W HN 0.325 nan 8.180 nan 0.000 0.502 336 D N 0.177 120.795 120.400 0.365 0.000 2.116 336 D HA -0.235 4.404 4.640 -0.003 0.000 0.193 336 D C 2.057 178.378 176.300 0.035 0.000 0.998 336 D CA 2.261 56.382 54.000 0.201 0.000 0.836 336 D CB -0.139 40.721 40.800 0.100 0.000 0.951 336 D HN 0.022 nan 8.370 nan 0.000 0.449 337 K N -0.412 119.937 120.400 -0.084 0.000 2.097 337 K HA -0.138 4.181 4.320 -0.003 0.000 0.205 337 K C 2.282 178.878 176.600 -0.006 0.000 1.050 337 K CA 1.085 57.303 56.287 -0.115 0.000 0.938 337 K CB 0.018 32.389 32.500 -0.215 0.000 0.718 337 K HN 0.227 nan 8.250 nan 0.000 0.442 338 Q N -1.042 118.797 119.800 0.064 0.000 2.123 338 Q HA -0.024 4.314 4.340 -0.003 0.000 0.199 338 Q C 0.861 176.896 176.000 0.058 0.000 0.966 338 Q CA 1.156 57.012 55.803 0.088 0.000 0.845 338 Q CB 0.265 29.107 28.738 0.174 0.000 0.907 338 Q HN 0.641 nan 8.270 nan 0.000 0.439 339 G N 0.971 109.809 108.800 0.063 0.000 2.132 339 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.234 339 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.234 339 G C -0.027 174.833 174.900 -0.067 0.000 0.989 339 G CA 0.349 45.430 45.100 -0.033 0.000 0.676 339 G HN 0.522 nan 8.290 nan 0.000 0.522 340 S N -1.594 114.154 115.700 0.080 0.000 2.611 340 S HA 0.785 5.253 4.470 -0.003 0.000 0.268 340 S C -1.114 173.620 174.600 0.223 0.000 1.156 340 S CA -0.282 57.979 58.200 0.103 0.000 0.817 340 S CB 2.585 65.806 63.200 0.035 0.000 1.122 340 S HN 1.730 nan 8.310 nan 0.000 0.466 341 L N 0.508 121.787 121.223 0.093 0.000 2.431 341 L HA 0.734 5.073 4.340 -0.003 0.000 0.266 341 L C -1.062 175.733 176.870 -0.124 0.000 0.978 341 L CA -0.287 54.392 54.840 -0.268 0.000 0.822 341 L CB 1.884 43.521 42.059 -0.704 0.000 1.310 341 L HN 0.998 nan 8.230 nan 0.000 0.409 342 E N 4.389 124.527 120.200 -0.103 0.000 2.212 342 E HA 0.537 4.885 4.350 -0.003 0.000 0.268 342 E C -1.454 175.092 176.600 -0.089 0.000 0.902 342 E CA -0.806 55.562 56.400 -0.054 0.000 0.779 342 E CB 2.142 31.850 29.700 0.014 0.000 1.172 342 E HN 0.605 nan 8.360 nan 0.000 0.409 343 I N 3.101 123.628 120.570 -0.071 0.000 2.406 343 I HA 0.244 4.413 4.170 -0.003 0.000 0.290 343 I C 0.352 176.514 176.117 0.074 0.000 0.999 343 I CA -0.528 60.739 61.300 -0.056 0.000 1.124 343 I CB 1.843 39.753 38.000 -0.149 0.000 1.289 343 I HN 0.526 nan 8.210 nan 0.000 0.441 344 T N -0.201 114.444 114.554 0.152 0.000 2.927 344 T HA 0.306 4.655 4.350 -0.003 0.000 0.286 344 T C 0.557 175.352 174.700 0.159 0.000 1.040 344 T CA -0.598 61.578 62.100 0.127 0.000 1.010 344 T CB 2.019 70.952 68.868 0.108 0.000 1.177 344 T HN 0.414 nan 8.240 nan 0.000 0.546 345 D N 0.087 120.566 120.400 0.131 0.000 2.178 345 D HA -0.047 4.592 4.640 -0.003 0.000 0.202 345 D C 2.194 178.598 176.300 0.173 0.000 0.974 345 D CA 0.700 54.782 54.000 0.137 0.000 0.841 345 D CB -0.294 40.571 40.800 0.109 0.000 0.953 345 D HN 0.351 nan 8.370 nan 0.000 0.478 346 V N 1.021 121.045 119.914 0.183 0.000 2.270 346 V HA -0.198 3.921 4.120 -0.003 0.000 0.245 346 V C 2.263 178.510 176.094 0.255 0.000 1.043 346 V CA 2.058 64.494 62.300 0.228 0.000 1.014 346 V CB -0.516 31.429 31.823 0.203 0.000 0.645 346 V HN 0.254 nan 8.190 nan 0.000 0.447 347 S N -0.593 115.270 115.700 0.272 0.000 2.593 347 S HA 0.050 4.518 4.470 -0.003 0.000 0.217 347 S C 1.663 176.542 174.600 0.465 0.000 0.966 347 S CA 0.250 58.663 58.200 0.355 0.000 0.914 347 S CB -0.076 63.385 63.200 0.435 0.000 0.776 347 S HN 0.344 nan 8.310 nan 0.000 0.523 348 L N 2.668 124.107 121.223 0.361 0.000 2.013 348 L HA -0.124 4.215 4.340 -0.003 0.000 0.212 348 L C 1.636 178.676 176.870 0.283 0.000 1.073 348 L CA 2.073 57.110 54.840 0.327 0.000 0.753 348 L CB -0.868 41.315 42.059 0.206 0.000 0.890 348 L HN 0.120 nan 8.230 nan 0.000 0.432 349 D N -1.219 119.318 120.400 0.228 0.000 2.123 349 D HA -0.248 4.391 4.640 -0.003 0.000 0.196 349 D C 1.967 178.354 176.300 0.146 0.000 0.992 349 D CA 1.558 55.656 54.000 0.162 0.000 0.833 349 D CB -0.333 40.555 40.800 0.148 0.000 0.954 349 D HN 0.430 nan 8.370 nan 0.000 0.455 350 F N 0.421 120.403 119.950 0.053 0.000 2.046 350 F HA -0.249 4.276 4.527 -0.003 0.000 0.297 350 F C 1.951 177.671 175.800 -0.134 0.000 1.123 350 F CA 1.511 59.468 58.000 -0.071 0.000 1.199 350 F CB -0.498 38.397 39.000 -0.175 0.000 0.972 350 F HN -0.119 nan 8.300 nan 0.000 0.474 351 F N 0.801 120.802 119.950 0.085 0.000 2.113 351 F HA -0.103 4.423 4.527 -0.003 0.000 0.297 351 F C 2.563 178.305 175.800 -0.098 0.000 1.103 351 F CA 1.852 59.828 58.000 -0.040 0.000 1.248 351 F CB -1.057 38.007 39.000 0.106 0.000 0.999 351 F HN -0.103 nan 8.300 nan 0.000 0.475 352 K N 0.426 120.902 120.400 0.127 0.000 2.152 352 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 352 K C 2.183 178.741 176.600 -0.069 0.000 1.048 352 K CA 1.084 57.384 56.287 0.021 0.000 0.933 352 K CB -0.286 32.234 32.500 0.033 0.000 0.721 352 K HN 0.225 nan 8.250 nan 0.000 0.447 353 A N 0.619 123.365 122.820 -0.123 0.000 2.019 353 A HA -0.084 4.234 4.320 -0.003 0.000 0.219 353 A C 1.893 179.329 177.584 -0.246 0.000 1.164 353 A CA 1.156 53.086 52.037 -0.178 0.000 0.644 353 A CB -0.263 18.610 19.000 -0.212 0.000 0.805 353 A HN 0.292 nan 8.150 nan 0.000 0.449 354 L N -3.520 117.526 121.223 -0.295 0.000 2.316 354 L HA 0.184 4.522 4.340 -0.003 0.000 0.207 354 L C 0.663 177.499 176.870 -0.057 0.000 1.070 354 L CA 0.379 55.048 54.840 -0.283 0.000 0.820 354 L CB 0.165 41.936 42.059 -0.480 0.000 0.992 354 L HN 0.445 nan 8.230 nan 0.000 0.466 355 Y N 0.409 120.623 120.300 -0.143 0.000 2.594 355 Y HA 0.175 4.723 4.550 -0.003 0.000 0.338 355 Y C 1.220 177.074 175.900 -0.077 0.000 1.019 355 Y CA -1.311 56.730 58.100 -0.099 0.000 1.306 355 Y CB 0.875 39.277 38.460 -0.097 0.000 1.094 355 Y HN 0.068 nan 8.280 nan 0.000 0.534 356 S N 1.239 116.729 115.700 -0.350 0.000 2.440 356 S HA -0.129 4.340 4.470 -0.003 0.000 0.238 356 S C 1.700 176.044 174.600 -0.427 0.000 1.010 356 S CA 1.126 59.142 58.200 -0.307 0.000 0.972 356 S CB -0.290 62.785 63.200 -0.208 0.000 0.774 356 S HN 0.864 nan 8.310 nan 0.000 0.501 357 G N 0.847 109.137 108.800 -0.849 0.000 3.262 357 G HA2 0.517 4.476 3.960 -0.003 0.000 0.228 357 G HA3 0.517 4.476 3.960 -0.003 0.000 0.228 357 G C 0.289 174.961 174.900 -0.380 0.000 1.197 357 G CA -0.018 44.699 45.100 -0.637 0.000 0.819 357 G HN 0.757 nan 8.290 nan 0.000 0.531 358 A N 0.035 122.713 122.820 -0.236 0.000 2.462 358 A HA 0.720 5.039 4.320 -0.003 0.000 0.243 358 A C 0.423 178.028 177.584 0.034 0.000 1.076 358 A CA 0.547 52.603 52.037 0.031 0.000 0.773 358 A CB 0.534 19.612 19.000 0.129 0.000 1.010 358 A HN 1.219 nan 8.150 nan 0.000 0.493 359 A N 1.767 124.637 122.820 0.083 0.000 2.549 359 A HA 0.734 5.052 4.320 -0.003 0.000 0.297 359 A C 0.165 177.857 177.584 0.180 0.000 1.061 359 A CA 0.029 52.137 52.037 0.119 0.000 0.690 359 A CB 0.551 19.622 19.000 0.118 0.000 1.287 359 A HN 1.816 nan 8.150 nan 0.000 0.402 360 T N -0.254 114.374 114.554 0.124 0.000 2.903 360 T HA 0.598 4.947 4.350 -0.003 0.000 0.314 360 T C 0.623 175.348 174.700 0.040 0.000 1.078 360 T CA 0.616 62.773 62.100 0.095 0.000 1.114 360 T CB 0.961 69.868 68.868 0.066 0.000 0.987 360 T HN 2.567 nan 8.240 nan 0.000 0.548 361 G N 0.960 109.721 108.800 -0.066 0.000 2.368 361 G HA2 0.388 4.346 3.960 -0.003 0.000 0.302 361 G HA3 0.388 4.346 3.960 -0.003 0.000 0.302 361 G C -0.876 173.707 174.900 -0.527 0.000 1.329 361 G CA -0.653 44.259 45.100 -0.313 0.000 0.935 361 G HN 0.896 nan 8.290 nan 0.000 0.590 362 T N 0.553 114.734 114.554 -0.621 0.000 2.794 362 T HA 0.626 4.974 4.350 -0.003 0.000 0.280 362 T C -1.311 172.964 174.700 -0.708 0.000 0.987 362 T CA 0.012 61.822 62.100 -0.484 0.000 0.993 362 T CB 1.091 69.821 68.868 -0.230 0.000 0.939 362 T HN 0.423 nan 8.240 nan 0.000 0.449 363 Y N 1.815 122.066 120.300 -0.082 0.000 2.376 363 Y HA 0.408 4.957 4.550 -0.003 0.000 0.326 363 Y C 1.030 176.910 175.900 -0.033 0.000 0.970 363 Y CA -1.136 56.931 58.100 -0.055 0.000 1.248 363 Y CB 0.871 39.282 38.460 -0.083 0.000 1.117 363 Y HN 0.743 nan 8.280 nan 0.000 0.476 364 S N 0.413 116.124 115.700 0.018 0.000 2.580 364 S HA -0.001 4.467 4.470 -0.003 0.000 0.266 364 S C 1.351 175.758 174.600 -0.322 0.000 1.354 364 S CA 0.011 58.146 58.200 -0.109 0.000 1.008 364 S CB 0.964 64.105 63.200 -0.098 0.000 0.898 364 S HN 0.753 nan 8.310 nan 0.000 0.555 365 S N 0.311 115.644 115.700 -0.612 0.000 2.515 365 S HA -0.055 4.414 4.470 -0.003 0.000 0.231 365 S C 1.463 175.727 174.600 -0.560 0.000 0.987 365 S CA 0.535 57.989 58.200 -1.244 0.000 0.936 365 S CB -0.887 61.731 63.200 -0.971 0.000 0.766 365 S HN 0.975 nan 8.310 nan 0.000 0.528 366 S N 1.242 116.779 115.700 -0.272 0.000 2.535 366 S HA 0.214 4.682 4.470 -0.003 0.000 0.214 366 S C 0.836 175.404 174.600 -0.054 0.000 0.980 366 S CA -0.087 58.041 58.200 -0.120 0.000 0.907 366 S CB -0.373 62.777 63.200 -0.083 0.000 0.790 366 S HN 0.648 nan 8.310 nan 0.000 0.510 367 S N 1.268 116.945 115.700 -0.040 0.000 2.592 367 S HA 0.381 4.849 4.470 -0.003 0.000 0.271 367 S C 1.004 175.632 174.600 0.048 0.000 1.326 367 S CA -0.352 57.867 58.200 0.031 0.000 1.024 367 S CB 1.190 64.445 63.200 0.092 0.000 0.921 367 S HN 0.143 nan 8.310 nan 0.000 0.527 368 S N 1.892 117.610 115.700 0.031 0.000 2.383 368 S HA -0.087 4.381 4.470 -0.003 0.000 0.227 368 S C 1.944 176.502 174.600 -0.070 0.000 1.026 368 S CA 1.645 59.847 58.200 0.003 0.000 0.981 368 S CB -0.846 62.361 63.200 0.012 0.000 0.818 368 S HN 0.884 nan 8.310 nan 0.000 0.472 369 T N 0.983 115.475 114.554 -0.104 0.000 2.746 369 T HA -0.130 4.219 4.350 -0.003 0.000 0.267 369 T C 1.542 175.991 174.700 -0.418 0.000 1.039 369 T CA 1.442 63.323 62.100 -0.364 0.000 1.142 369 T CB -0.499 68.027 68.868 -0.569 0.000 0.866 369 T HN 0.496 nan 8.240 nan 0.000 0.444 370 Y N 2.472 122.587 120.300 -0.308 0.000 2.128 370 Y HA -0.229 4.320 4.550 -0.003 0.000 0.284 370 Y C 2.634 178.413 175.900 -0.202 0.000 1.154 370 Y CA 1.646 59.599 58.100 -0.246 0.000 1.149 370 Y CB -0.558 37.837 38.460 -0.110 0.000 0.976 370 Y HN 0.154 nan 8.280 nan 0.000 0.505 371 S N -0.584 115.166 115.700 0.083 0.000 2.382 371 S HA -0.211 4.258 4.470 -0.003 0.000 0.228 371 S C 2.145 176.673 174.600 -0.120 0.000 1.027 371 S CA 1.386 59.606 58.200 0.034 0.000 0.991 371 S CB -0.573 62.661 63.200 0.057 0.000 0.823 371 S HN 0.477 nan 8.310 nan 0.000 0.469 372 S N 1.591 117.142 115.700 -0.248 0.000 2.355 372 S HA 0.049 4.518 4.470 -0.003 0.000 0.222 372 S C 1.836 176.183 174.600 -0.423 0.000 1.031 372 S CA 1.002 58.984 58.200 -0.364 0.000 0.993 372 S CB -0.373 62.451 63.200 -0.628 0.000 0.859 372 S HN 0.395 nan 8.310 nan 0.000 0.453 373 I N 1.581 121.821 120.570 -0.551 0.000 2.163 373 I HA -0.147 4.021 4.170 -0.003 0.000 0.240 373 I C 2.502 178.511 176.117 -0.180 0.000 1.081 373 I CA 1.119 62.193 61.300 -0.376 0.000 1.353 373 I CB -0.562 37.165 38.000 -0.456 0.000 1.054 373 I HN 0.252 nan 8.210 nan 0.000 0.407 374 V N -1.866 117.893 119.914 -0.259 0.000 2.392 374 V HA -0.232 3.886 4.120 -0.003 0.000 0.249 374 V C 2.319 178.428 176.094 0.025 0.000 1.059 374 V CA 2.234 64.479 62.300 -0.091 0.000 1.051 374 V CB -0.827 30.846 31.823 -0.249 0.000 0.658 374 V HN 0.329 nan 8.190 nan 0.000 0.455 375 S N 1.181 116.874 115.700 -0.012 0.000 2.355 375 S HA 0.025 4.494 4.470 -0.003 0.000 0.222 375 S C 2.304 176.939 174.600 0.058 0.000 1.031 375 S CA 1.582 59.804 58.200 0.037 0.000 0.993 375 S CB -0.711 62.498 63.200 0.016 0.000 0.859 375 S HN 0.967 nan 8.310 nan 0.000 0.453 376 A N 1.112 123.946 122.820 0.022 0.000 1.933 376 A HA -0.035 4.284 4.320 -0.003 0.000 0.218 376 A C 2.316 179.954 177.584 0.089 0.000 1.175 376 A CA 1.370 53.426 52.037 0.033 0.000 0.628 376 A CB -0.826 18.170 19.000 -0.007 0.000 0.814 376 A HN 0.339 nan 8.150 nan 0.000 0.444 377 V N 0.188 120.181 119.914 0.132 0.000 2.307 377 V HA -0.239 3.879 4.120 -0.003 0.000 0.245 377 V C 2.564 178.822 176.094 0.273 0.000 1.045 377 V CA 2.435 64.887 62.300 0.254 0.000 1.024 377 V CB -0.602 31.445 31.823 0.374 0.000 0.651 377 V HN 0.693 nan 8.190 nan 0.000 0.449 378 K N 0.450 120.985 120.400 0.225 0.000 2.057 378 K HA -0.168 4.151 4.320 -0.003 0.000 0.207 378 K C 2.074 178.809 176.600 0.225 0.000 1.049 378 K CA 2.239 58.669 56.287 0.239 0.000 0.931 378 K CB -0.755 31.881 32.500 0.225 0.000 0.714 378 K HN 0.464 nan 8.250 nan 0.000 0.440 379 T N 0.597 115.263 114.554 0.187 0.000 2.720 379 T HA -0.134 4.214 4.350 -0.003 0.000 0.268 379 T C 1.408 176.220 174.700 0.188 0.000 1.037 379 T CA 1.450 63.646 62.100 0.159 0.000 1.144 379 T CB -0.484 68.452 68.868 0.112 0.000 0.864 379 T HN 0.258 nan 8.240 nan 0.000 0.444 380 F N 2.356 122.321 119.950 0.026 0.000 2.102 380 F HA 0.018 4.544 4.527 -0.003 0.000 0.298 380 F C 2.486 178.324 175.800 0.063 0.000 1.105 380 F CA 0.808 58.802 58.000 -0.010 0.000 1.239 380 F CB -1.036 37.974 39.000 0.018 0.000 0.991 380 F HN 0.146 nan 8.300 nan 0.000 0.474 381 A N 0.159 123.058 122.820 0.131 0.000 1.865 381 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 381 A C 2.001 179.629 177.584 0.072 0.000 1.191 381 A CA 2.147 54.157 52.037 -0.046 0.000 0.623 381 A CB -1.212 17.529 19.000 -0.432 0.000 0.826 381 A HN 0.436 nan 8.150 nan 0.000 0.444 382 D N -0.417 120.092 120.400 0.182 0.000 2.182 382 D HA -0.076 4.562 4.640 -0.003 0.000 0.201 382 D C 2.024 178.390 176.300 0.111 0.000 0.986 382 D CA 1.365 55.505 54.000 0.234 0.000 0.847 382 D CB -0.682 40.247 40.800 0.215 0.000 0.942 382 D HN 0.457 nan 8.370 nan 0.000 0.467 383 G N -0.255 108.547 108.800 0.003 0.000 2.422 383 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.218 383 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.218 383 G C 1.377 176.186 174.900 -0.151 0.000 1.146 383 G CA 0.220 45.252 45.100 -0.114 0.000 0.769 383 G HN 0.191 nan 8.290 nan 0.000 0.547 384 F N 0.688 120.591 119.950 -0.079 0.000 2.134 384 F HA -0.074 4.451 4.527 -0.003 0.000 0.299 384 F C 2.841 178.638 175.800 -0.004 0.000 1.097 384 F CA 0.874 58.832 58.000 -0.069 0.000 1.264 384 F CB -0.541 38.383 39.000 -0.127 0.000 1.001 384 F HN -0.011 nan 8.300 nan 0.000 0.479 385 V N -1.463 118.580 119.914 0.216 0.000 2.548 385 V HA -0.218 3.900 4.120 -0.003 0.000 0.249 385 V C 2.238 178.346 176.094 0.023 0.000 1.055 385 V CA 1.850 64.262 62.300 0.186 0.000 1.065 385 V CB -0.846 31.151 31.823 0.290 0.000 0.681 385 V HN 0.258 nan 8.190 nan 0.000 0.462 386 S N 0.061 115.747 115.700 -0.024 0.000 2.382 386 S HA -0.085 4.383 4.470 -0.003 0.000 0.228 386 S C 1.896 176.367 174.600 -0.216 0.000 1.027 386 S CA 1.428 59.542 58.200 -0.142 0.000 0.991 386 S CB -0.313 62.829 63.200 -0.096 0.000 0.823 386 S HN 0.512 nan 8.310 nan 0.000 0.469 387 I N 0.936 121.432 120.570 -0.123 0.000 2.226 387 I HA -0.158 4.010 4.170 -0.003 0.000 0.245 387 I C 2.175 178.153 176.117 -0.233 0.000 1.100 387 I CA 0.901 62.133 61.300 -0.113 0.000 1.374 387 I CB -0.412 37.622 38.000 0.057 0.000 1.057 387 I HN 0.153 nan 8.210 nan 0.000 0.413 388 V N 0.742 120.554 119.914 -0.170 0.000 2.295 388 V HA -0.305 3.813 4.120 -0.003 0.000 0.246 388 V C 2.518 178.408 176.094 -0.341 0.000 1.049 388 V CA 2.230 64.464 62.300 -0.109 0.000 1.024 388 V CB -0.636 31.274 31.823 0.146 0.000 0.648 388 V HN 0.517 nan 8.190 nan 0.000 0.447 389 E N -0.069 119.689 120.200 -0.736 0.000 2.085 389 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 389 E C 2.158 178.270 176.600 -0.812 0.000 0.994 389 E CA 2.001 57.541 56.400 -1.433 0.000 0.801 389 E CB -0.199 28.578 29.700 -1.537 0.000 0.743 389 E HN 0.598 nan 8.360 nan 0.000 0.453 390 T N 0.089 114.257 114.554 -0.644 0.000 2.759 390 T HA -0.147 4.201 4.350 -0.003 0.000 0.269 390 T C 1.188 175.476 174.700 -0.687 0.000 1.042 390 T CA 1.457 63.161 62.100 -0.660 0.000 1.140 390 T CB -0.215 68.193 68.868 -0.767 0.000 0.864 390 T HN 0.345 nan 8.240 nan 0.000 0.455 391 H N -0.325 118.580 119.070 -0.275 0.000 2.652 391 H HA 0.584 5.138 4.556 -0.003 0.000 0.274 391 H C 1.083 176.404 175.328 -0.013 0.000 1.021 391 H CA -0.186 55.744 56.048 -0.197 0.000 1.187 391 H CB -0.149 29.300 29.762 -0.522 0.000 1.505 391 H HN 0.318 nan 8.280 nan 0.000 0.530 392 A N 1.418 124.255 122.820 0.027 0.000 2.386 392 A HA 0.507 4.826 4.320 -0.003 0.000 0.246 392 A C 0.785 178.382 177.584 0.023 0.000 1.089 392 A CA 0.215 52.245 52.037 -0.011 0.000 0.790 392 A CB 0.141 19.205 19.000 0.107 0.000 1.042 392 A HN 0.366 nan 8.150 nan 0.000 0.497 393 A N 0.269 123.097 122.820 0.014 0.000 2.327 393 A HA 0.449 4.767 4.320 -0.003 0.000 0.255 393 A C 1.610 179.233 177.584 0.066 0.000 1.099 393 A CA 0.342 52.396 52.037 0.028 0.000 0.801 393 A CB -0.251 18.755 19.000 0.010 0.000 1.062 393 A HN 1.826 nan 8.150 nan 0.000 0.496 394 S N 0.512 116.242 115.700 0.050 0.000 2.399 394 S HA -0.190 4.278 4.470 -0.003 0.000 0.231 394 S C 1.104 175.751 174.600 0.080 0.000 1.022 394 S CA 1.366 59.604 58.200 0.064 0.000 0.983 394 S CB -0.546 62.677 63.200 0.038 0.000 0.803 394 S HN 0.925 nan 8.310 nan 0.000 0.480 395 N N 1.278 120.017 118.700 0.066 0.000 2.322 395 N HA 0.242 4.980 4.740 -0.003 0.000 0.194 395 N C 1.147 176.705 175.510 0.081 0.000 1.126 395 N CA 0.662 53.750 53.050 0.064 0.000 0.845 395 N CB -0.295 38.224 38.487 0.053 0.000 0.976 395 N HN 0.642 nan 8.380 nan 0.000 0.475 396 G N -1.154 107.716 108.800 0.117 0.000 2.176 396 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.232 396 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.232 396 G C -0.199 174.801 174.900 0.167 0.000 0.986 396 G CA 0.102 45.288 45.100 0.143 0.000 0.643 396 G HN 0.442 nan 8.290 nan 0.000 0.522 397 S N 0.344 116.115 115.700 0.118 0.000 2.533 397 S HA 0.563 5.031 4.470 -0.003 0.000 0.282 397 S C 0.445 175.008 174.600 -0.062 0.000 1.304 397 S CA 0.078 58.353 58.200 0.126 0.000 1.063 397 S CB 0.274 63.498 63.200 0.039 0.000 0.881 397 S HN 0.437 nan 8.310 nan 0.000 0.493 398 L N 3.453 124.552 121.223 -0.207 0.000 2.343 398 L HA 0.424 4.762 4.340 -0.003 0.000 0.278 398 L C 0.488 177.016 176.870 -0.570 0.000 0.996 398 L CA -0.509 53.896 54.840 -0.725 0.000 0.831 398 L CB 1.752 43.230 42.059 -0.968 0.000 1.232 398 L HN 0.500 nan 8.230 nan 0.000 0.413 399 S N 0.889 116.323 115.700 -0.444 0.000 2.640 399 S HA 0.082 4.551 4.470 -0.003 0.000 0.262 399 S C 1.073 175.608 174.600 -0.110 0.000 1.232 399 S CA -0.154 57.926 58.200 -0.200 0.000 0.988 399 S CB 1.356 64.540 63.200 -0.027 0.000 1.034 399 S HN 0.801 nan 8.310 nan 0.000 0.569 400 E N -0.201 119.874 120.200 -0.208 0.000 2.033 400 E HA 0.004 4.352 4.350 -0.003 0.000 0.189 400 E C 0.117 176.441 176.600 -0.461 0.000 0.979 400 E CA 0.739 56.911 56.400 -0.380 0.000 0.802 400 E CB 0.076 29.378 29.700 -0.663 0.000 0.763 400 E HN 0.591 nan 8.360 nan 0.000 0.449 401 Q N -0.780 118.732 119.800 -0.479 0.000 2.445 401 Q HA 0.443 4.782 4.340 -0.003 0.000 0.281 401 Q C -1.264 174.614 176.000 -0.205 0.000 1.101 401 Q CA -0.988 54.493 55.803 -0.538 0.000 0.833 401 Q CB 2.122 30.417 28.738 -0.738 0.000 1.416 401 Q HN 0.133 nan 8.270 nan 0.000 0.451 402 F N -2.021 117.616 119.950 -0.521 0.000 2.574 402 F HA 0.366 4.891 4.527 -0.003 0.000 0.313 402 F C -0.661 174.850 175.800 -0.481 0.000 1.130 402 F CA -1.318 56.391 58.000 -0.485 0.000 0.936 402 F CB 1.025 39.648 39.000 -0.628 0.000 1.219 402 F HN 0.362 nan 8.300 nan 0.000 0.445 403 D N 4.200 124.427 120.400 -0.288 0.000 2.533 403 D HA -0.052 4.587 4.640 -0.003 0.000 0.236 403 D C 1.017 177.068 176.300 -0.416 0.000 1.137 403 D CA 0.265 54.075 54.000 -0.317 0.000 0.867 403 D CB 1.220 41.905 40.800 -0.191 0.000 1.170 403 D HN 0.959 nan 8.370 nan 0.000 0.474 404 K N 1.647 121.775 120.400 -0.453 0.000 2.360 404 K HA -0.085 4.233 4.320 -0.003 0.000 0.201 404 K C 1.036 177.505 176.600 -0.219 0.000 1.046 404 K CA 0.880 56.870 56.287 -0.497 0.000 0.945 404 K CB 0.175 32.449 32.500 -0.377 0.000 0.750 404 K HN 0.140 nan 8.250 nan 0.000 0.464 405 S N 1.264 116.869 115.700 -0.158 0.000 2.691 405 S HA -0.041 4.427 4.470 -0.003 0.000 0.241 405 S C 0.970 175.526 174.600 -0.074 0.000 1.077 405 S CA 0.466 58.618 58.200 -0.079 0.000 0.900 405 S CB 0.259 63.428 63.200 -0.052 0.000 0.805 405 S HN 0.605 nan 8.310 nan 0.000 0.529 406 D N 0.337 120.682 120.400 -0.091 0.000 2.433 406 D HA 0.258 4.897 4.640 -0.003 0.000 0.211 406 D C 1.253 177.504 176.300 -0.081 0.000 1.114 406 D CA 0.744 54.709 54.000 -0.058 0.000 0.837 406 D CB -0.256 40.520 40.800 -0.039 0.000 0.984 406 D HN 0.398 nan 8.370 nan 0.000 0.505 407 G N 0.541 109.232 108.800 -0.182 0.000 2.168 407 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.263 407 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.263 407 G C -0.204 174.636 174.900 -0.099 0.000 0.977 407 G CA 0.342 45.258 45.100 -0.305 0.000 0.659 407 G HN 0.428 nan 8.290 nan 0.000 0.533 408 D N 1.031 121.400 120.400 -0.052 0.000 2.362 408 D HA 0.291 4.929 4.640 -0.003 0.000 0.242 408 D C 0.888 177.181 176.300 -0.012 0.000 1.132 408 D CA 0.094 54.086 54.000 -0.013 0.000 0.907 408 D CB 0.574 41.352 40.800 -0.036 0.000 1.195 408 D HN 0.499 nan 8.370 nan 0.000 0.429 409 E N 0.425 120.637 120.200 0.021 0.000 2.392 409 E HA 0.339 4.687 4.350 -0.003 0.000 0.264 409 E C -0.029 176.509 176.600 -0.103 0.000 1.024 409 E CA -0.090 56.325 56.400 0.025 0.000 0.903 409 E CB 0.912 30.634 29.700 0.036 0.000 0.963 409 E HN 0.322 nan 8.360 nan 0.000 0.432 410 L N -0.537 120.571 121.223 -0.192 0.000 2.502 410 L HA 0.695 5.034 4.340 -0.003 0.000 0.253 410 L C -0.054 176.506 176.870 -0.517 0.000 1.070 410 L CA -0.811 53.822 54.840 -0.344 0.000 0.871 410 L CB 1.785 43.639 42.059 -0.342 0.000 1.487 410 L HN 0.672 nan 8.230 nan 0.000 0.408 411 S N -0.110 115.130 115.700 -0.765 0.000 3.569 411 S HA -0.122 4.346 4.470 -0.003 0.000 0.635 411 S C 0.253 174.490 174.600 -0.605 0.000 2.396 411 S CA 0.407 58.027 58.200 -0.967 0.000 2.612 411 S CB -1.529 60.989 63.200 -1.136 0.000 0.331 411 S HN 2.437 nan 8.310 nan 0.000 1.764 412 A N 1.890 124.324 122.820 -0.644 0.000 2.548 412 A HA 0.423 4.742 4.320 -0.003 0.000 0.247 412 A C 0.686 178.077 177.584 -0.321 0.000 1.067 412 A CA 0.919 52.635 52.037 -0.536 0.000 0.757 412 A CB -0.468 17.994 19.000 -0.897 0.000 0.996 412 A HN 0.919 nan 8.150 nan 0.000 0.504 413 R N 2.424 122.787 120.500 -0.227 0.000 2.615 413 R HA 0.306 4.644 4.340 -0.003 0.000 0.270 413 R C -0.859 175.382 176.300 -0.098 0.000 1.081 413 R CA -0.292 55.703 56.100 -0.175 0.000 1.154 413 R CB 0.305 30.492 30.300 -0.188 0.000 1.063 413 R HN 0.659 nan 8.270 nan 0.000 0.519 414 D N 0.549 120.913 120.400 -0.061 0.000 2.810 414 D HA -0.191 4.448 4.640 -0.003 0.000 0.224 414 D C -0.655 175.798 176.300 0.255 0.000 1.222 414 D CA 0.838 54.944 54.000 0.176 0.000 0.698 414 D CB -0.562 40.276 40.800 0.063 0.000 0.961 414 D HN 0.389 nan 8.370 nan 0.000 0.403 415 L N 0.669 121.923 121.223 0.051 0.000 2.361 415 L HA 0.059 4.397 4.340 -0.003 0.000 0.278 415 L C 1.751 178.752 176.870 0.219 0.000 1.113 415 L CA 0.235 55.156 54.840 0.135 0.000 0.849 415 L CB 0.972 43.069 42.059 0.063 0.000 1.155 415 L HN 0.033 nan 8.230 nan 0.000 0.452 416 T N 3.860 118.633 114.554 0.365 0.000 2.699 416 T HA -0.246 4.103 4.350 -0.003 0.000 0.268 416 T C 1.148 176.087 174.700 0.399 0.000 1.036 416 T CA 1.986 64.331 62.100 0.410 0.000 1.147 416 T CB -0.434 68.615 68.868 0.302 0.000 0.862 416 T HN 0.795 nan 8.240 nan 0.000 0.446 417 W N 2.108 123.499 121.300 0.150 0.000 2.363 417 W HA -0.058 4.601 4.660 -0.003 0.000 0.296 417 W C 2.523 179.113 176.519 0.118 0.000 1.212 417 W CA 0.562 57.989 57.345 0.136 0.000 1.260 417 W CB -1.048 28.497 29.460 0.142 0.000 1.131 417 W HN 0.186 nan 8.180 nan 0.000 0.530 418 S N -0.300 115.485 115.700 0.142 0.000 2.359 418 S HA -0.255 4.213 4.470 -0.003 0.000 0.224 418 S C 1.648 176.197 174.600 -0.085 0.000 1.035 418 S CA 1.947 60.102 58.200 -0.076 0.000 1.018 418 S CB -0.845 62.168 63.200 -0.311 0.000 0.876 418 S HN 0.293 nan 8.310 nan 0.000 0.448 419 Y N 1.513 121.899 120.300 0.144 0.000 2.200 419 Y HA 0.015 4.563 4.550 -0.003 0.000 0.290 419 Y C 2.656 178.636 175.900 0.133 0.000 1.137 419 Y CA 0.416 58.580 58.100 0.106 0.000 1.163 419 Y CB -1.042 37.468 38.460 0.084 0.000 0.988 419 Y HN 0.252 nan 8.280 nan 0.000 0.518 420 A N 0.272 123.288 122.820 0.327 0.000 1.940 420 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 420 A C 2.453 180.211 177.584 0.289 0.000 1.176 420 A CA 1.870 54.076 52.037 0.282 0.000 0.631 420 A CB -1.225 17.952 19.000 0.294 0.000 0.814 420 A HN 0.407 nan 8.150 nan 0.000 0.446 421 A N -0.470 122.538 122.820 0.314 0.000 1.972 421 A HA -0.022 4.296 4.320 -0.003 0.000 0.219 421 A C 2.102 179.808 177.584 0.203 0.000 1.169 421 A CA 1.569 53.763 52.037 0.262 0.000 0.635 421 A CB -0.441 18.667 19.000 0.179 0.000 0.810 421 A HN 0.557 nan 8.150 nan 0.000 0.446 422 L N -0.163 121.170 121.223 0.183 0.000 2.044 422 L HA -0.046 4.292 4.340 -0.003 0.000 0.205 422 L C 2.230 179.182 176.870 0.138 0.000 1.075 422 L CA 1.790 56.729 54.840 0.165 0.000 0.747 422 L CB -1.198 40.949 42.059 0.148 0.000 0.903 422 L HN 0.433 nan 8.230 nan 0.000 0.435 423 L N 0.086 121.390 121.223 0.135 0.000 2.042 423 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 423 L C 2.657 179.588 176.870 0.101 0.000 1.076 423 L CA 1.998 56.897 54.840 0.098 0.000 0.749 423 L CB -0.995 41.120 42.059 0.094 0.000 0.893 423 L HN 0.432 nan 8.230 nan 0.000 0.432 424 T N -2.825 111.812 114.554 0.139 0.000 2.857 424 T HA -0.069 4.279 4.350 -0.003 0.000 0.266 424 T C 1.954 176.727 174.700 0.122 0.000 1.048 424 T CA 0.832 63.014 62.100 0.137 0.000 1.139 424 T CB -0.355 68.623 68.868 0.183 0.000 0.874 424 T HN 0.294 nan 8.240 nan 0.000 0.455 425 A N 2.298 125.207 122.820 0.148 0.000 1.902 425 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 425 A C 2.449 180.088 177.584 0.091 0.000 1.181 425 A CA 1.687 53.836 52.037 0.187 0.000 0.623 425 A CB -1.078 18.069 19.000 0.245 0.000 0.818 425 A HN 0.681 nan 8.150 nan 0.000 0.443 426 N N -0.123 118.613 118.700 0.059 0.000 2.106 426 N HA -0.178 4.560 4.740 -0.003 0.000 0.188 426 N C 1.651 177.129 175.510 -0.053 0.000 1.029 426 N CA 1.606 54.646 53.050 -0.016 0.000 0.848 426 N CB -0.331 38.160 38.487 0.008 0.000 1.007 426 N HN 0.678 nan 8.380 nan 0.000 0.423 427 N N 0.060 118.758 118.700 -0.004 0.000 2.036 427 N HA -0.124 4.615 4.740 -0.003 0.000 0.195 427 N C 1.746 177.244 175.510 -0.020 0.000 1.037 427 N CA 0.961 54.011 53.050 0.000 0.000 0.855 427 N CB 0.059 38.567 38.487 0.035 0.000 1.033 427 N HN 0.207 nan 8.380 nan 0.000 0.423 428 R N 1.084 121.577 120.500 -0.012 0.000 2.096 428 R HA -0.087 4.252 4.340 -0.003 0.000 0.235 428 R C 2.091 178.319 176.300 -0.119 0.000 1.127 428 R CA 0.824 56.915 56.100 -0.015 0.000 0.968 428 R CB -0.728 29.600 30.300 0.047 0.000 0.861 428 R HN 0.372 nan 8.270 nan 0.000 0.440 429 R N 0.999 121.270 120.500 -0.382 0.000 2.127 429 R HA -0.067 4.271 4.340 -0.003 0.000 0.238 429 R C 0.813 176.944 176.300 -0.281 0.000 1.134 429 R CA 1.463 57.097 56.100 -0.777 0.000 0.975 429 R CB -0.003 29.731 30.300 -0.943 0.000 0.865 429 R HN 0.136 nan 8.270 nan 0.000 0.447 430 N N -0.064 118.552 118.700 -0.140 0.000 2.322 430 N HA 0.031 4.769 4.740 -0.003 0.000 0.194 430 N C -0.458 175.069 175.510 0.029 0.000 1.126 430 N CA 0.682 53.708 53.050 -0.040 0.000 0.845 430 N CB 0.921 39.391 38.487 -0.029 0.000 0.976 430 N HN 0.069 nan 8.380 nan 0.000 0.475 431 S N -1.048 114.687 115.700 0.058 0.000 3.593 431 S HA -0.116 4.352 4.470 -0.003 0.000 0.301 431 S C -0.112 174.545 174.600 0.094 0.000 1.209 431 S CA 0.212 58.507 58.200 0.158 0.000 0.878 431 S CB -1.682 61.660 63.200 0.237 0.000 1.000 431 S HN 0.108 nan 8.310 nan 0.000 0.578 432 V N 2.521 122.455 119.914 0.034 0.000 2.333 432 V HA 0.579 4.697 4.120 -0.003 0.000 0.274 432 V C 0.529 176.624 176.094 0.002 0.000 1.028 432 V CA -0.193 62.121 62.300 0.024 0.000 0.851 432 V CB 1.199 33.037 31.823 0.026 0.000 1.000 432 V HN 0.453 nan 8.190 nan 0.000 0.456 433 V N 4.262 124.155 119.914 -0.035 0.000 2.881 433 V HA 0.806 4.924 4.120 -0.003 0.000 0.316 433 V C -2.277 173.812 176.094 -0.007 0.000 1.070 433 V CA -2.167 60.108 62.300 -0.041 0.000 0.976 433 V CB 1.791 33.445 31.823 -0.282 0.000 1.038 433 V HN 0.653 nan 8.190 nan 0.000 0.446 434 P HA 0.495 nan 4.420 nan 0.000 0.276 434 P C -2.891 174.403 177.300 -0.010 0.000 1.252 434 P CA -1.805 61.314 63.100 0.031 0.000 0.802 434 P CB -0.100 31.645 31.700 0.075 0.000 1.035 435 P HA 0.071 nan 4.420 nan 0.000 0.269 435 P C 0.281 177.595 177.300 0.022 0.000 1.215 435 P CA 0.041 63.162 63.100 0.035 0.000 0.780 435 P CB 0.242 31.988 31.700 0.078 0.000 0.898 436 S N 1.996 117.686 115.700 -0.017 0.000 2.584 436 S HA 0.159 4.628 4.470 -0.003 0.000 0.270 436 S C 0.456 175.084 174.600 0.047 0.000 1.346 436 S CA -0.557 57.597 58.200 -0.077 0.000 1.018 436 S CB -0.097 63.026 63.200 -0.130 0.000 0.899 436 S HN 0.683 nan 8.310 nan 0.000 0.542 437 W N 1.992 123.257 121.300 -0.058 0.000 2.870 437 W HA 0.416 5.074 4.660 -0.002 0.000 0.358 437 W C 0.515 177.011 176.519 -0.038 0.000 1.043 437 W CA -0.190 57.131 57.345 -0.040 0.000 1.692 437 W CB -0.952 28.482 29.460 -0.044 0.000 1.100 437 W HN 1.097 nan 8.180 nan 0.000 0.557 438 G N 2.223 110.884 108.800 -0.232 0.000 2.142 438 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.225 438 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.225 438 G C 0.850 175.471 174.900 -0.464 0.000 1.015 438 G CA 0.359 45.319 45.100 -0.233 0.000 0.716 438 G HN 0.301 nan 8.290 nan 0.000 0.508 439 E N 0.820 120.392 120.200 -1.046 0.000 2.171 439 E HA -0.191 4.157 4.350 -0.003 0.000 0.197 439 E C 2.519 178.876 176.600 -0.405 0.000 0.997 439 E CA 2.221 57.981 56.400 -1.066 0.000 0.810 439 E CB -0.425 28.553 29.700 -1.203 0.000 0.738 439 E HN 0.832 nan 8.360 nan 0.000 0.467 440 T N -1.933 112.436 114.554 -0.308 0.000 3.007 440 T HA -0.031 4.317 4.350 -0.003 0.000 0.270 440 T C 1.544 176.184 174.700 -0.099 0.000 1.107 440 T CA 1.290 63.293 62.100 -0.162 0.000 1.118 440 T CB -0.194 68.594 68.868 -0.132 0.000 0.889 440 T HN 0.065 nan 8.240 nan 0.000 0.506 441 S N 0.309 115.954 115.700 -0.091 0.000 2.593 441 S HA 0.703 5.172 4.470 -0.003 0.000 0.236 441 S C 0.877 175.478 174.600 0.003 0.000 0.991 441 S CA -0.211 57.966 58.200 -0.038 0.000 0.963 441 S CB 0.673 63.855 63.200 -0.031 0.000 0.865 441 S HN 0.698 nan 8.310 nan 0.000 0.488 442 A N 1.520 124.350 122.820 0.015 0.000 2.843 442 A HA 0.573 4.891 4.320 -0.003 0.000 0.248 442 A C 0.896 178.598 177.584 0.196 0.000 0.904 442 A CA -0.018 52.102 52.037 0.137 0.000 1.091 442 A CB -0.082 19.041 19.000 0.205 0.000 1.208 442 A HN 0.374 nan 8.150 nan 0.000 0.476 443 S N -1.245 114.505 115.700 0.083 0.000 2.666 443 S HA 0.236 4.704 4.470 -0.003 0.000 0.239 443 S C 0.640 175.258 174.600 0.029 0.000 1.031 443 S CA 0.480 58.715 58.200 0.059 0.000 1.015 443 S CB -0.118 63.092 63.200 0.016 0.000 0.981 443 S HN 0.749 nan 8.310 nan 0.000 0.547 444 S N 1.974 117.696 115.700 0.037 0.000 2.474 444 S HA 0.517 4.985 4.470 -0.003 0.000 0.276 444 S C -0.128 174.491 174.600 0.031 0.000 1.227 444 S CA -0.403 57.812 58.200 0.026 0.000 1.050 444 S CB 0.499 63.714 63.200 0.025 0.000 0.939 444 S HN 0.294 nan 8.310 nan 0.000 0.490 445 V N 7.543 127.471 119.914 0.024 0.000 2.509 445 V HA 0.374 4.492 4.120 -0.003 0.000 0.284 445 V C -1.817 174.301 176.094 0.040 0.000 1.047 445 V CA -1.564 60.755 62.300 0.032 0.000 0.952 445 V CB 0.719 32.562 31.823 0.033 0.000 0.988 445 V HN 0.796 nan 8.190 nan 0.000 0.469 446 P HA 0.231 nan 4.420 nan 0.000 0.272 446 P C 1.056 178.388 177.300 0.053 0.000 1.230 446 P CA -0.135 62.995 63.100 0.051 0.000 0.788 446 P CB 0.732 32.468 31.700 0.060 0.000 0.949 447 G N 0.722 109.551 108.800 0.047 0.000 2.422 447 G HA2 -0.058 3.901 3.960 -0.003 0.000 0.218 447 G HA3 -0.058 3.901 3.960 -0.003 0.000 0.218 447 G C 0.014 174.945 174.900 0.053 0.000 1.140 447 G CA 0.688 45.815 45.100 0.046 0.000 0.775 447 G HN 0.553 nan 8.290 nan 0.000 0.545 448 T N 0.004 114.593 114.554 0.058 0.000 2.879 448 T HA 0.400 4.748 4.350 -0.003 0.000 0.290 448 T C -0.576 174.172 174.700 0.079 0.000 0.993 448 T CA -0.663 61.474 62.100 0.063 0.000 0.975 448 T CB 1.698 70.597 68.868 0.051 0.000 0.981 448 T HN 0.097 nan 8.240 nan 0.000 0.439 449 c N 3.017 121.673 118.600 0.094 0.000 2.452 449 c HA 0.856 5.425 4.570 -0.003 0.000 0.379 449 c C 1.002 175.159 174.090 0.112 0.000 1.275 449 c CA -0.668 55.737 56.329 0.126 0.000 2.056 449 c CB -0.619 41.990 42.510 0.165 0.000 2.506 449 c HN 1.020 nan 8.230 nan 0.000 0.560 450 A N 1.928 124.831 122.820 0.139 0.000 2.365 450 A HA 0.800 5.119 4.320 -0.003 0.000 0.318 450 A C -0.217 177.452 177.584 0.141 0.000 1.091 450 A CA -0.408 51.696 52.037 0.113 0.000 0.763 450 A CB 0.797 19.861 19.000 0.107 0.000 1.248 450 A HN 1.267 nan 8.150 nan 0.000 0.442 451 A N 1.820 124.663 122.820 0.039 0.000 2.391 451 A HA 0.629 4.948 4.320 -0.003 0.000 0.316 451 A C 0.262 177.801 177.584 -0.075 0.000 1.381 451 A CA 0.322 52.316 52.037 -0.071 0.000 0.998 451 A CB -0.312 18.610 19.000 -0.129 0.000 1.147 451 A HN 1.154 nan 8.150 nan 0.000 0.545 452 T N 0.527 115.042 114.554 -0.064 0.000 2.647 452 T HA 0.811 5.160 4.350 -0.003 0.000 0.295 452 T C -0.458 174.175 174.700 -0.110 0.000 1.126 452 T CA 0.329 62.414 62.100 -0.026 0.000 1.040 452 T CB 1.443 70.388 68.868 0.128 0.000 1.472 452 T HN 1.759 nan 8.240 nan 0.000 0.500 453 S N -0.352 115.348 115.700 0.000 0.000 2.636 453 S HA 0.827 5.295 4.470 -0.003 0.000 0.268 453 S C -1.790 172.859 174.600 0.081 0.000 1.159 453 S CA -0.222 57.986 58.200 0.014 0.000 0.815 453 S CB 1.042 64.124 63.200 -0.196 0.000 1.130 453 S HN 1.584 nan 8.310 nan 0.000 0.471 454 A N 0.721 123.592 122.820 0.084 0.000 2.459 454 A HA 0.814 5.133 4.320 -0.003 0.000 0.296 454 A C -0.421 177.143 177.584 -0.033 0.000 1.039 454 A CA -0.363 51.725 52.037 0.084 0.000 0.698 454 A CB 1.645 20.771 19.000 0.209 0.000 1.261 454 A HN 1.367 nan 8.150 nan 0.000 0.405 455 S N 1.498 117.135 115.700 -0.105 0.000 2.513 455 S HA 0.597 5.065 4.470 -0.003 0.000 0.276 455 S C 0.953 175.292 174.600 -0.436 0.000 1.254 455 S CA 0.307 58.361 58.200 -0.244 0.000 1.053 455 S CB 0.717 63.815 63.200 -0.170 0.000 0.958 455 S HN 1.323 nan 8.310 nan 0.000 0.491 456 G N 2.202 110.488 108.800 -0.856 0.000 3.380 456 G HA2 0.501 4.459 3.960 -0.003 0.000 0.188 456 G HA3 0.501 4.459 3.960 -0.003 0.000 0.188 456 G C -0.196 174.050 174.900 -1.090 0.000 1.892 456 G CA 0.013 44.111 45.100 -1.670 0.000 0.912 456 G HN 0.777 nan 8.290 nan 0.000 0.609 457 T N -1.454 112.398 114.554 -1.170 0.000 2.942 457 T HA 0.566 4.914 4.350 -0.003 0.000 0.327 457 T C -2.239 172.032 174.700 -0.715 0.000 1.360 457 T CA -0.508 61.187 62.100 -0.676 0.000 1.055 457 T CB 1.159 69.807 68.868 -0.367 0.000 1.261 457 T HN 0.245 nan 8.240 nan 0.000 0.485 458 Y N 1.374 121.588 120.300 -0.143 0.000 2.409 458 Y HA 0.755 5.304 4.550 -0.001 0.000 0.343 458 Y C 0.351 176.210 175.900 -0.069 0.000 0.973 458 Y CA -0.750 57.297 58.100 -0.089 0.000 1.064 458 Y CB 2.464 40.892 38.460 -0.053 0.000 1.207 458 Y HN 0.572 nan 8.280 nan 0.000 0.452 459 S N 1.422 117.176 115.700 0.090 0.000 2.563 459 S HA 0.361 4.829 4.470 -0.003 0.000 0.279 459 S C -1.199 173.407 174.600 0.011 0.000 1.155 459 S CA -0.678 57.540 58.200 0.029 0.000 0.928 459 S CB 1.163 64.358 63.200 -0.009 0.000 1.107 459 S HN 0.624 nan 8.310 nan 0.000 0.462 460 S N 3.056 118.757 115.700 0.002 0.000 2.531 460 S HA 0.528 4.996 4.470 -0.003 0.000 0.279 460 S C -0.305 174.277 174.600 -0.030 0.000 1.305 460 S CA -0.288 57.902 58.200 -0.015 0.000 1.058 460 S CB 0.026 63.215 63.200 -0.018 0.000 0.899 460 S HN 0.580 nan 8.310 nan 0.000 0.493 461 V N 5.183 125.072 119.914 -0.042 0.000 2.483 461 V HA 0.489 4.607 4.120 -0.003 0.000 0.295 461 V C 0.217 176.277 176.094 -0.057 0.000 1.035 461 V CA -0.660 61.609 62.300 -0.052 0.000 0.896 461 V CB 1.874 33.661 31.823 -0.059 0.000 0.986 461 V HN 0.926 nan 8.190 nan 0.000 0.447 462 T N 3.605 118.124 114.554 -0.060 0.000 2.809 462 T HA 0.450 4.798 4.350 -0.003 0.000 0.284 462 T C -0.389 174.259 174.700 -0.086 0.000 0.992 462 T CA -0.350 61.713 62.100 -0.062 0.000 0.957 462 T CB 1.507 70.346 68.868 -0.048 0.000 0.942 462 T HN 0.349 nan 8.240 nan 0.000 0.439 463 V N 4.675 124.531 119.914 -0.096 0.000 2.288 463 V HA 0.164 4.283 4.120 -0.003 0.000 0.266 463 V C 1.416 177.446 176.094 -0.107 0.000 1.048 463 V CA -0.328 61.880 62.300 -0.153 0.000 0.842 463 V CB 0.129 31.841 31.823 -0.185 0.000 1.064 463 V HN 1.043 nan 8.190 nan 0.000 0.472 464 T N 1.491 115.983 114.554 -0.103 0.000 2.701 464 T HA -0.034 4.314 4.350 -0.003 0.000 0.263 464 T C 0.836 175.513 174.700 -0.038 0.000 1.040 464 T CA 1.209 63.275 62.100 -0.057 0.000 1.147 464 T CB 0.109 68.950 68.868 -0.044 0.000 0.865 464 T HN 0.561 nan 8.240 nan 0.000 0.426 465 S N -1.317 114.340 115.700 -0.072 0.000 2.547 465 S HA 0.480 4.948 4.470 -0.003 0.000 0.270 465 S C -2.340 172.220 174.600 -0.066 0.000 1.150 465 S CA -0.991 57.208 58.200 -0.002 0.000 0.850 465 S CB 0.838 64.058 63.200 0.034 0.000 1.118 465 S HN 0.408 nan 8.310 nan 0.000 0.461 466 W N 3.758 125.087 121.300 0.048 0.000 2.433 466 W HA 0.495 5.153 4.660 -0.003 0.000 0.315 466 W C -1.868 174.683 176.519 0.054 0.000 1.087 466 W CA -1.382 55.998 57.345 0.058 0.000 1.205 466 W CB 0.845 30.338 29.460 0.055 0.000 1.288 466 W HN 0.497 nan 8.180 nan 0.000 0.504 467 P HA 0.053 nan 4.420 nan 0.000 0.270 467 P C -0.411 177.012 177.300 0.204 0.000 1.223 467 P CA -0.113 63.121 63.100 0.224 0.000 0.785 467 P CB 0.870 32.714 31.700 0.239 0.000 0.923 468 S N 1.636 117.435 115.700 0.165 0.000 3.065 468 S HA 0.182 4.651 4.470 -0.003 0.000 0.311 468 S C 0.736 175.404 174.600 0.114 0.000 1.204 468 S CA -0.270 58.007 58.200 0.129 0.000 1.040 468 S CB -1.219 62.053 63.200 0.120 0.000 1.436 468 S HN 0.263 nan 8.310 nan 0.000 0.532 469 I N 2.833 123.404 120.570 0.001 0.000 2.529 469 I HA 0.225 4.394 4.170 -0.003 0.000 0.284 469 I C -0.022 176.131 176.117 0.059 0.000 1.082 469 I CA -0.345 60.847 61.300 -0.180 0.000 1.406 469 I CB 0.859 38.664 38.000 -0.325 0.000 1.405 469 I HN 0.162 nan 8.210 nan 0.000 0.548 470 V N 5.753 125.795 119.914 0.213 0.000 2.604 470 V HA 0.816 4.935 4.120 -0.003 0.000 0.305 470 V C 0.100 176.425 176.094 0.385 0.000 1.043 470 V CA -0.372 62.079 62.300 0.252 0.000 0.888 470 V CB 1.584 33.540 31.823 0.222 0.000 0.995 470 V HN 0.920 nan 8.190 nan 0.000 0.429 471 A N 0.000 122.997 122.820 0.295 0.000 2.254 471 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 471 A CA 0.000 52.221 52.037 0.307 0.000 0.836 471 A CB 0.000 19.131 19.000 0.218 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486