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 2e5f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLIEIKQT PDGIIKADKV FNKVKDKISL PNRILYLGCG SSHFLSKLLA DATA SEQUENCE MVTNMHGGLG IALPCSEFLY SKETYPIGEV ELAVGISRSG ETTEILLALE DATA SEQUENCE KINVKKLGIT TRESSLTRMC DYSLVVPAIE ESVVMTHSFT SFYFAYLQLL DATA SEQUENCE RYSYGLPPLN AGEISKATEK SLEYERYIRE IVESFDFQNI IFLGSGLLYP DATA SEQUENCE VALEASLKMK EMSIFWSEAY PTFEVRHGFK AIADEKTLVV LMVEEPFEWH DATA SEQUENCE EKLVKEFKNQ GAKVLVISNS PQDLGQDYSI ELPRLSKDAN PIPYLPIVQL DATA SEQUENCE LSYYKAVSRG LNPDNPRFLD KVVRW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 K N 0.997 121.386 120.400 -0.018 0.000 2.436 2 K HA 0.319 4.617 4.320 -0.037 0.000 0.198 2 K C 1.015 177.564 176.600 -0.085 0.000 1.174 2 K CA 1.001 57.259 56.287 -0.049 0.000 0.951 2 K CB 0.316 32.800 32.500 -0.027 0.000 1.040 2 K HN 0.895 nan 8.250 nan 0.000 0.536 3 T N 2.927 117.446 114.554 -0.059 0.000 2.665 3 T HA -0.169 4.159 4.350 -0.037 0.000 0.268 3 T C 1.813 176.347 174.700 -0.277 0.000 1.035 3 T CA 1.398 63.443 62.100 -0.091 0.000 1.151 3 T CB -0.222 68.673 68.868 0.044 0.000 0.862 3 T HN 0.022 nan 8.240 nan 0.000 0.438 4 L N 0.824 121.732 121.223 -0.525 0.000 2.056 4 L HA 0.081 4.399 4.340 -0.037 0.000 0.207 4 L C 2.170 178.816 176.870 -0.373 0.000 1.078 4 L CA 1.427 55.833 54.840 -0.723 0.000 0.749 4 L CB -0.620 40.826 42.059 -1.021 0.000 0.901 4 L HN 0.287 nan 8.230 nan 0.000 0.433 5 I N -0.577 119.833 120.570 -0.267 0.000 2.208 5 I HA -0.310 3.838 4.170 -0.037 0.000 0.245 5 I C 2.344 178.319 176.117 -0.237 0.000 1.097 5 I CA 1.514 62.695 61.300 -0.198 0.000 1.363 5 I CB -0.336 37.580 38.000 -0.141 0.000 1.051 5 I HN 0.358 nan 8.210 nan 0.000 0.413 6 E N 0.832 120.882 120.200 -0.250 0.000 2.106 6 E HA -0.177 4.151 4.350 -0.037 0.000 0.192 6 E C 2.271 178.635 176.600 -0.394 0.000 0.984 6 E CA 1.110 57.292 56.400 -0.364 0.000 0.806 6 E CB -0.027 29.559 29.700 -0.190 0.000 0.750 6 E HN 0.474 nan 8.360 nan 0.000 0.458 7 I N 1.152 121.580 120.570 -0.237 0.000 2.226 7 I HA -0.281 3.867 4.170 -0.037 0.000 0.245 7 I C 2.032 178.059 176.117 -0.150 0.000 1.100 7 I CA 1.224 62.431 61.300 -0.156 0.000 1.374 7 I CB -0.158 37.750 38.000 -0.153 0.000 1.057 7 I HN -0.010 nan 8.210 nan 0.000 0.413 8 K N 0.511 120.805 120.400 -0.176 0.000 2.442 8 K HA -0.119 4.179 4.320 -0.037 0.000 0.198 8 K C 1.550 178.072 176.600 -0.131 0.000 1.042 8 K CA 0.674 56.885 56.287 -0.127 0.000 0.958 8 K CB -0.040 32.388 32.500 -0.121 0.000 0.766 8 K HN 0.475 nan 8.250 nan 0.000 0.474 9 Q N -0.229 119.433 119.800 -0.230 0.000 2.365 9 Q HA 0.017 4.335 4.340 -0.037 0.000 0.203 9 Q C 1.179 177.160 176.000 -0.032 0.000 0.929 9 Q CA 0.373 56.055 55.803 -0.202 0.000 0.948 9 Q CB 0.315 28.802 28.738 -0.419 0.000 1.043 9 Q HN 0.190 nan 8.270 nan 0.000 0.505 10 T N 1.773 116.324 114.554 -0.006 0.000 2.720 10 T HA -0.124 4.204 4.350 -0.037 0.000 0.268 10 T C -0.990 173.748 174.700 0.063 0.000 1.037 10 T CA 1.230 63.389 62.100 0.098 0.000 1.144 10 T CB -0.956 67.947 68.868 0.059 0.000 0.864 10 T HN 0.254 nan 8.240 nan 0.000 0.444 11 P HA -0.069 nan 4.420 nan 0.000 0.215 11 P C 1.076 178.383 177.300 0.013 0.000 1.153 11 P CA 1.170 64.269 63.100 -0.003 0.000 0.853 11 P CB -0.057 31.636 31.700 -0.012 0.000 0.788 12 D N -1.025 119.396 120.400 0.035 0.000 2.178 12 D HA -0.082 4.536 4.640 -0.037 0.000 0.202 12 D C 2.164 178.518 176.300 0.091 0.000 0.974 12 D CA 1.412 55.443 54.000 0.053 0.000 0.841 12 D CB -0.925 39.904 40.800 0.049 0.000 0.953 12 D HN 0.006 nan 8.370 nan 0.000 0.478 13 G N 0.609 109.495 108.800 0.143 0.000 2.422 13 G HA2 -0.194 3.744 3.960 -0.037 0.000 0.218 13 G HA3 -0.194 3.744 3.960 -0.037 0.000 0.218 13 G C 1.546 176.513 174.900 0.112 0.000 1.146 13 G CA 0.479 45.668 45.100 0.149 0.000 0.769 13 G HN 0.262 nan 8.290 nan 0.000 0.547 14 I N 1.321 121.925 120.570 0.056 0.000 2.252 14 I HA -0.084 4.064 4.170 -0.037 0.000 0.245 14 I C 2.689 178.854 176.117 0.079 0.000 1.102 14 I CA 0.695 61.983 61.300 -0.021 0.000 1.385 14 I CB -0.743 37.105 38.000 -0.253 0.000 1.064 14 I HN 0.098 nan 8.210 nan 0.000 0.414 15 I N 1.014 121.621 120.570 0.062 0.000 2.252 15 I HA -0.237 3.911 4.170 -0.037 0.000 0.245 15 I C 2.409 178.604 176.117 0.130 0.000 1.102 15 I CA 1.297 62.653 61.300 0.093 0.000 1.385 15 I CB -1.155 36.879 38.000 0.057 0.000 1.064 15 I HN 0.259 nan 8.210 nan 0.000 0.414 16 K N 0.944 121.416 120.400 0.119 0.000 2.057 16 K HA -0.123 4.175 4.320 -0.037 0.000 0.207 16 K C 2.225 178.914 176.600 0.149 0.000 1.049 16 K CA 1.572 57.929 56.287 0.116 0.000 0.931 16 K CB -0.208 32.356 32.500 0.107 0.000 0.714 16 K HN 0.289 nan 8.250 nan 0.000 0.440 17 A N 1.609 124.552 122.820 0.206 0.000 1.902 17 A HA -0.239 4.059 4.320 -0.037 0.000 0.217 17 A C 1.845 179.572 177.584 0.238 0.000 1.181 17 A CA 2.067 54.251 52.037 0.246 0.000 0.623 17 A CB -0.552 18.671 19.000 0.373 0.000 0.818 17 A HN 0.304 nan 8.150 nan 0.000 0.443 18 D N -0.725 119.870 120.400 0.324 0.000 2.144 18 D HA -0.157 4.461 4.640 -0.037 0.000 0.200 18 D C 1.953 178.380 176.300 0.211 0.000 0.978 18 D CA 1.538 55.727 54.000 0.315 0.000 0.833 18 D CB -0.088 40.943 40.800 0.384 0.000 0.961 18 D HN 0.511 nan 8.370 nan 0.000 0.470 19 K N -0.214 120.268 120.400 0.136 0.000 2.026 19 K HA -0.108 4.190 4.320 -0.037 0.000 0.208 19 K C 1.934 178.543 176.600 0.015 0.000 1.048 19 K CA 1.105 57.425 56.287 0.056 0.000 0.929 19 K CB -0.073 32.458 32.500 0.051 0.000 0.713 19 K HN 0.012 nan 8.250 nan 0.000 0.439 20 V N 1.486 121.430 119.914 0.049 0.000 2.343 20 V HA -0.238 3.860 4.120 -0.037 0.000 0.247 20 V C 2.113 178.197 176.094 -0.017 0.000 1.051 20 V CA 1.950 64.260 62.300 0.017 0.000 1.036 20 V CB -0.724 31.127 31.823 0.047 0.000 0.654 20 V HN 0.397 nan 8.190 nan 0.000 0.451 21 F N 2.176 122.054 119.950 -0.120 0.000 2.065 21 F HA -0.233 4.273 4.527 -0.036 0.000 0.298 21 F C 2.280 177.943 175.800 -0.227 0.000 1.112 21 F CA 2.144 60.022 58.000 -0.202 0.000 1.212 21 F CB -0.775 38.065 39.000 -0.265 0.000 0.975 21 F HN 0.170 nan 8.300 nan 0.000 0.476 22 N N 0.811 119.075 118.700 -0.728 0.000 2.289 22 N HA -0.153 4.565 4.740 -0.037 0.000 0.184 22 N C 1.733 176.942 175.510 -0.502 0.000 1.016 22 N CA 1.311 53.869 53.050 -0.821 0.000 0.872 22 N CB -0.268 37.961 38.487 -0.431 0.000 0.973 22 N HN 0.499 nan 8.380 nan 0.000 0.433 23 K N 0.435 120.650 120.400 -0.308 0.000 2.155 23 K HA -0.022 4.276 4.320 -0.037 0.000 0.203 23 K C 1.808 178.284 176.600 -0.207 0.000 1.052 23 K CA 0.932 57.097 56.287 -0.204 0.000 0.948 23 K CB 0.223 32.653 32.500 -0.118 0.000 0.728 23 K HN 0.139 nan 8.250 nan 0.000 0.448 24 V N -0.992 118.779 119.914 -0.239 0.000 3.578 24 V HA 0.048 4.146 4.120 -0.037 0.000 0.290 24 V C 1.759 177.704 176.094 -0.247 0.000 1.376 24 V CA 0.069 62.250 62.300 -0.198 0.000 1.083 24 V CB -0.033 31.703 31.823 -0.144 0.000 0.911 24 V HN 0.167 nan 8.190 nan 0.000 0.433 25 K N 0.741 120.889 120.400 -0.420 0.000 2.160 25 K HA -0.196 4.102 4.320 -0.037 0.000 0.206 25 K C 1.049 177.560 176.600 -0.148 0.000 1.047 25 K CA 2.256 58.276 56.287 -0.445 0.000 0.930 25 K CB -0.455 31.340 32.500 -1.175 0.000 0.720 25 K HN 0.456 nan 8.250 nan 0.000 0.450 26 D N 0.514 120.832 120.400 -0.137 0.000 2.342 26 D HA 0.081 4.699 4.640 -0.037 0.000 0.221 26 D C 0.613 176.896 176.300 -0.028 0.000 1.101 26 D CA 0.324 54.323 54.000 -0.002 0.000 0.837 26 D CB 0.671 41.466 40.800 -0.008 0.000 0.938 26 D HN 0.374 nan 8.370 nan 0.000 0.508 27 K N -0.210 120.146 120.400 -0.073 0.000 2.425 27 K HA 0.292 4.590 4.320 -0.037 0.000 0.201 27 K C 0.509 177.029 176.600 -0.132 0.000 1.128 27 K CA 0.234 56.483 56.287 -0.064 0.000 1.000 27 K CB 1.863 34.328 32.500 -0.059 0.000 0.961 27 K HN -0.006 nan 8.250 nan 0.000 0.555 28 I N 1.350 121.791 120.570 -0.214 0.000 2.439 28 I HA 0.169 4.317 4.170 -0.037 0.000 0.285 28 I C -0.865 175.134 176.117 -0.196 0.000 1.021 28 I CA -0.573 60.483 61.300 -0.407 0.000 1.091 28 I CB 2.174 39.809 38.000 -0.608 0.000 1.242 28 I HN -0.154 nan 8.210 nan 0.000 0.439 29 S N 7.147 122.775 115.700 -0.119 0.000 2.422 29 S HA 0.540 4.988 4.470 -0.037 0.000 0.308 29 S C -0.178 174.421 174.600 -0.002 0.000 1.097 29 S CA -0.597 57.588 58.200 -0.024 0.000 1.099 29 S CB 0.783 63.993 63.200 0.016 0.000 0.976 29 S HN 0.366 nan 8.310 nan 0.000 0.471 30 L N 6.145 127.376 121.223 0.013 0.000 2.290 30 L HA 0.398 4.716 4.340 -0.037 0.000 0.284 30 L C -1.571 175.407 176.870 0.179 0.000 1.078 30 L CA -1.633 53.245 54.840 0.063 0.000 0.815 30 L CB 0.496 42.538 42.059 -0.028 0.000 1.162 30 L HN 0.381 nan 8.230 nan 0.000 0.435 31 P HA 0.088 nan 4.420 nan 0.000 0.302 31 P C -0.081 177.338 177.300 0.199 0.000 1.307 31 P CA -0.517 62.666 63.100 0.138 0.000 0.754 31 P CB 1.102 32.852 31.700 0.083 0.000 1.298 32 N N -0.460 118.298 118.700 0.095 0.000 2.220 32 N HA -0.044 4.674 4.740 -0.037 0.000 0.182 32 N C 0.195 175.783 175.510 0.129 0.000 1.023 32 N CA 0.472 53.570 53.050 0.080 0.000 0.856 32 N CB 0.242 38.724 38.487 -0.008 0.000 0.997 32 N HN 0.311 nan 8.380 nan 0.000 0.429 33 R N 1.166 121.718 120.500 0.086 0.000 2.204 33 R HA 0.439 4.757 4.340 -0.037 0.000 0.341 33 R C -0.740 175.585 176.300 0.040 0.000 1.035 33 R CA -0.081 56.062 56.100 0.073 0.000 0.887 33 R CB 1.147 31.477 30.300 0.050 0.000 1.114 33 R HN 0.206 nan 8.270 nan 0.000 0.473 34 I N 3.802 124.389 120.570 0.029 0.000 2.545 34 I HA 0.276 4.424 4.170 -0.037 0.000 0.292 34 I C -0.882 175.080 176.117 -0.258 0.000 1.040 34 I CA -1.287 59.924 61.300 -0.148 0.000 1.068 34 I CB 2.040 39.913 38.000 -0.212 0.000 1.251 34 I HN 0.304 nan 8.210 nan 0.000 0.424 35 L N 7.221 128.234 121.223 -0.350 0.000 2.282 35 L HA 0.495 4.813 4.340 -0.037 0.000 0.288 35 L C -1.539 175.045 176.870 -0.476 0.000 1.033 35 L CA -0.063 54.607 54.840 -0.283 0.000 0.807 35 L CB 0.660 42.590 42.059 -0.215 0.000 1.209 35 L HN 0.300 nan 8.230 nan 0.000 0.423 36 Y N 5.685 125.920 120.300 -0.108 0.000 2.328 36 Y HA 0.631 5.161 4.550 -0.034 0.000 0.337 36 Y C -0.480 175.339 175.900 -0.136 0.000 0.966 36 Y CA -0.553 57.465 58.100 -0.137 0.000 1.136 36 Y CB 1.433 39.817 38.460 -0.127 0.000 1.170 36 Y HN 0.423 nan 8.280 nan 0.000 0.470 37 L N 3.205 124.398 121.223 -0.050 0.000 2.365 37 L HA 0.964 5.282 4.340 -0.037 0.000 0.273 37 L C 0.176 177.025 176.870 -0.036 0.000 1.000 37 L CA -0.681 54.104 54.840 -0.091 0.000 0.819 37 L CB 2.214 44.133 42.059 -0.233 0.000 1.284 37 L HN 0.829 nan 8.230 nan 0.000 0.418 38 G N 1.148 109.946 108.800 -0.004 0.000 2.523 38 G HA2 0.540 4.478 3.960 -0.037 0.000 0.291 38 G HA3 0.540 4.478 3.960 -0.037 0.000 0.291 38 G C -1.913 172.991 174.900 0.007 0.000 1.450 38 G CA -0.454 44.653 45.100 0.012 0.000 0.790 38 G HN 0.590 nan 8.290 nan 0.000 0.496 39 C N 0.076 119.377 119.300 0.003 0.000 2.507 39 C HA 0.980 5.418 4.460 -0.037 0.000 0.319 39 C C 1.420 176.380 174.990 -0.050 0.000 1.208 39 C CA 0.608 59.611 59.018 -0.025 0.000 1.619 39 C CB 0.569 28.316 27.740 0.012 0.000 2.230 39 C HN 2.248 nan 8.230 nan 0.000 0.492 40 G N 2.602 111.324 108.800 -0.131 0.000 2.622 40 G HA2 -0.312 3.626 3.960 -0.037 0.000 0.307 40 G HA3 -0.312 3.626 3.960 -0.037 0.000 0.307 40 G C 1.251 175.938 174.900 -0.355 0.000 1.226 40 G CA 0.668 45.637 45.100 -0.218 0.000 0.997 40 G HN 0.825 nan 8.290 nan 0.000 0.551 41 S N 0.105 115.742 115.700 -0.106 0.000 2.383 41 S HA -0.085 4.363 4.470 -0.037 0.000 0.229 41 S C 2.618 177.305 174.600 0.145 0.000 1.030 41 S CA 2.005 60.261 58.200 0.094 0.000 1.002 41 S CB -0.356 62.963 63.200 0.199 0.000 0.829 41 S HN 0.699 nan 8.310 nan 0.000 0.467 42 S N -0.133 115.603 115.700 0.060 0.000 2.447 42 S HA -0.099 4.349 4.470 -0.037 0.000 0.233 42 S C 1.657 176.266 174.600 0.015 0.000 1.006 42 S CA 0.623 58.853 58.200 0.049 0.000 0.957 42 S CB -0.352 62.886 63.200 0.063 0.000 0.773 42 S HN 0.689 nan 8.310 nan 0.000 0.507 43 H N -0.189 118.787 119.070 -0.157 0.000 2.363 43 H HA -0.037 4.498 4.556 -0.035 0.000 0.301 43 H C 1.496 176.794 175.328 -0.050 0.000 1.074 43 H CA 1.264 57.211 56.048 -0.168 0.000 1.354 43 H CB -0.107 29.477 29.762 -0.298 0.000 1.397 43 H HN 0.360 nan 8.280 nan 0.000 0.516 44 F N 0.748 120.606 119.950 -0.154 0.000 2.234 44 F HA -0.130 4.368 4.527 -0.049 0.000 0.299 44 F C 2.489 178.229 175.800 -0.101 0.000 1.087 44 F CA 0.439 58.319 58.000 -0.201 0.000 1.340 44 F CB -0.877 38.094 39.000 -0.049 0.000 1.031 44 F HN 0.209 nan 8.300 nan 0.000 0.500 45 L N -0.447 120.815 121.223 0.065 0.000 2.093 45 L HA -0.121 4.197 4.340 -0.037 0.000 0.208 45 L C 2.317 179.037 176.870 -0.249 0.000 1.085 45 L CA 1.626 56.260 54.840 -0.344 0.000 0.755 45 L CB -1.174 40.496 42.059 -0.648 0.000 0.904 45 L HN -0.043 nan 8.230 nan 0.000 0.435 46 S N -0.283 115.315 115.700 -0.169 0.000 2.368 46 S HA -0.194 4.254 4.470 -0.037 0.000 0.225 46 S C 1.881 176.347 174.600 -0.224 0.000 1.030 46 S CA 1.521 59.623 58.200 -0.164 0.000 0.999 46 S CB -0.235 62.979 63.200 0.023 0.000 0.844 46 S HN 0.489 nan 8.310 nan 0.000 0.459 47 K N 0.594 120.884 120.400 -0.184 0.000 2.057 47 K HA -0.056 4.242 4.320 -0.037 0.000 0.207 47 K C 2.103 178.612 176.600 -0.151 0.000 1.049 47 K CA 1.014 57.213 56.287 -0.147 0.000 0.931 47 K CB -0.373 32.025 32.500 -0.170 0.000 0.714 47 K HN 0.181 nan 8.250 nan 0.000 0.440 48 L N 1.591 122.715 121.223 -0.164 0.000 2.046 48 L HA -0.144 4.174 4.340 -0.037 0.000 0.208 48 L C 1.883 178.675 176.870 -0.130 0.000 1.077 48 L CA 1.548 56.295 54.840 -0.155 0.000 0.747 48 L CB -0.363 41.562 42.059 -0.224 0.000 0.896 48 L HN 0.137 nan 8.230 nan 0.000 0.432 49 L N -0.800 120.259 121.223 -0.273 0.000 2.083 49 L HA -0.167 4.151 4.340 -0.037 0.000 0.209 49 L C 2.661 179.165 176.870 -0.610 0.000 1.083 49 L CA 1.115 55.681 54.840 -0.457 0.000 0.752 49 L CB -0.959 40.529 42.059 -0.952 0.000 0.899 49 L HN 0.384 nan 8.230 nan 0.000 0.433 50 A N -0.141 122.291 122.820 -0.646 0.000 1.902 50 A HA -0.225 4.073 4.320 -0.037 0.000 0.217 50 A C 2.323 179.891 177.584 -0.027 0.000 1.181 50 A CA 1.657 53.559 52.037 -0.224 0.000 0.623 50 A CB -0.438 18.559 19.000 -0.005 0.000 0.818 50 A HN 0.315 nan 8.150 nan 0.000 0.443 51 M N -1.233 118.343 119.600 -0.040 0.000 2.086 51 M HA -0.122 4.336 4.480 -0.037 0.000 0.261 51 M C 2.173 178.485 176.300 0.020 0.000 1.067 51 M CA 1.559 56.867 55.300 0.012 0.000 1.116 51 M CB -0.412 32.191 32.600 0.005 0.000 1.348 51 M HN 0.301 nan 8.290 nan 0.000 0.407 52 V N -0.035 119.894 119.914 0.025 0.000 2.626 52 V HA -0.195 3.903 4.120 -0.037 0.000 0.252 52 V C 2.054 178.188 176.094 0.066 0.000 1.067 52 V CA 2.019 64.337 62.300 0.031 0.000 1.081 52 V CB -0.395 31.511 31.823 0.137 0.000 0.686 52 V HN 0.514 nan 8.190 nan 0.000 0.468 53 T N 0.718 115.344 114.554 0.120 0.000 2.777 53 T HA -0.132 4.196 4.350 -0.037 0.000 0.266 53 T C 1.750 176.595 174.700 0.242 0.000 1.040 53 T CA 1.667 63.904 62.100 0.228 0.000 1.141 53 T CB -0.339 68.719 68.868 0.317 0.000 0.868 53 T HN 0.510 nan 8.240 nan 0.000 0.444 54 N N 1.168 119.964 118.700 0.159 0.000 2.142 54 N HA -0.008 4.710 4.740 -0.037 0.000 0.186 54 N C 1.849 177.416 175.510 0.094 0.000 1.023 54 N CA 0.839 53.969 53.050 0.132 0.000 0.852 54 N CB -0.420 38.127 38.487 0.100 0.000 0.998 54 N HN 0.382 nan 8.380 nan 0.000 0.424 55 M N 0.494 120.109 119.600 0.025 0.000 2.149 55 M HA -0.162 4.296 4.480 -0.037 0.000 0.261 55 M C 0.784 177.049 176.300 -0.059 0.000 1.064 55 M CA 1.649 56.907 55.300 -0.070 0.000 1.102 55 M CB -0.046 32.433 32.600 -0.201 0.000 1.369 55 M HN 0.120 nan 8.290 nan 0.000 0.408 56 H N -0.501 118.655 119.070 0.143 0.000 2.538 56 H HA 0.272 4.806 4.556 -0.038 0.000 0.286 56 H C 1.329 176.794 175.328 0.228 0.000 1.035 56 H CA 0.764 56.928 56.048 0.192 0.000 1.169 56 H CB -0.168 29.726 29.762 0.219 0.000 1.417 56 H HN 0.691 nan 8.280 nan 0.000 0.567 57 G N -0.132 108.815 108.800 0.245 0.000 2.175 57 G HA2 -0.226 3.712 3.960 -0.037 0.000 0.244 57 G HA3 -0.226 3.712 3.960 -0.037 0.000 0.244 57 G C 0.836 175.799 174.900 0.105 0.000 0.982 57 G CA 0.139 45.320 45.100 0.134 0.000 0.641 57 G HN 0.737 nan 8.290 nan 0.000 0.527 58 G N -0.985 107.966 108.800 0.252 0.000 2.583 58 G HA2 0.707 4.645 3.960 -0.037 0.000 0.280 58 G HA3 0.707 4.645 3.960 -0.037 0.000 0.280 58 G C -0.700 174.314 174.900 0.191 0.000 1.376 58 G CA -0.359 44.880 45.100 0.232 0.000 1.043 58 G HN 1.041 nan 8.290 nan 0.000 0.538 59 L N 0.739 122.075 121.223 0.188 0.000 2.388 59 L HA 0.703 5.021 4.340 -0.037 0.000 0.267 59 L C 0.209 177.195 176.870 0.194 0.000 0.995 59 L CA -0.438 54.496 54.840 0.157 0.000 0.864 59 L CB 1.077 43.202 42.059 0.110 0.000 1.216 59 L HN 0.637 nan 8.230 nan 0.000 0.430 60 G N 5.769 114.705 108.800 0.226 0.000 2.415 60 G HA2 0.688 4.626 3.960 -0.037 0.000 0.327 60 G HA3 0.688 4.626 3.960 -0.037 0.000 0.327 60 G C -1.189 173.860 174.900 0.248 0.000 1.182 60 G CA -0.391 44.897 45.100 0.312 0.000 0.924 60 G HN 0.363 nan 8.290 nan 0.000 0.470 61 I N 0.994 121.721 120.570 0.262 0.000 2.582 61 I HA 0.630 4.778 4.170 -0.037 0.000 0.292 61 I C 0.004 176.255 176.117 0.225 0.000 1.066 61 I CA -1.140 60.279 61.300 0.200 0.000 1.053 61 I CB 1.589 39.677 38.000 0.147 0.000 1.241 61 I HN 0.597 nan 8.210 nan 0.000 0.421 62 A N 6.759 129.689 122.820 0.183 0.000 2.365 62 A HA 0.946 5.244 4.320 -0.037 0.000 0.318 62 A C -1.307 176.359 177.584 0.137 0.000 1.091 62 A CA -0.371 51.771 52.037 0.174 0.000 0.763 62 A CB 1.600 20.683 19.000 0.139 0.000 1.248 62 A HN 0.506 nan 8.150 nan 0.000 0.442 63 L N 1.899 123.161 121.223 0.065 0.000 2.434 63 L HA 0.560 4.878 4.340 -0.037 0.000 0.260 63 L C -2.677 174.069 176.870 -0.208 0.000 0.983 63 L CA -1.442 53.320 54.840 -0.129 0.000 0.820 63 L CB 2.186 44.072 42.059 -0.288 0.000 1.361 63 L HN 0.369 nan 8.230 nan 0.000 0.410 64 P HA 0.133 nan 4.420 nan 0.000 0.271 64 P C 0.405 177.577 177.300 -0.214 0.000 1.216 64 P CA -0.329 62.453 63.100 -0.530 0.000 0.776 64 P CB 0.696 32.057 31.700 -0.565 0.000 0.881 65 C N 1.343 120.566 119.300 -0.127 0.000 2.385 65 C HA -0.182 4.256 4.460 -0.037 0.000 0.275 65 C C 2.760 177.726 174.990 -0.040 0.000 1.207 65 C CA 2.224 61.210 59.018 -0.053 0.000 1.760 65 C CB -1.790 25.931 27.740 -0.032 0.000 2.051 65 C HN 0.703 nan 8.230 nan 0.000 0.467 66 S N 0.377 116.048 115.700 -0.048 0.000 2.423 66 S HA -0.130 4.318 4.470 -0.037 0.000 0.231 66 S C 1.554 176.145 174.600 -0.014 0.000 1.014 66 S CA 1.185 59.361 58.200 -0.040 0.000 0.965 66 S CB -0.403 62.847 63.200 0.084 0.000 0.785 66 S HN 0.612 nan 8.310 nan 0.000 0.495 67 E N 0.806 120.996 120.200 -0.016 0.000 2.107 67 E HA 0.020 4.348 4.350 -0.037 0.000 0.191 67 E C 1.577 178.178 176.600 0.002 0.000 0.982 67 E CA 0.627 57.042 56.400 0.025 0.000 0.809 67 E CB -0.431 29.217 29.700 -0.086 0.000 0.756 67 E HN 0.693 nan 8.360 nan 0.000 0.459 68 F N 1.303 121.140 119.950 -0.189 0.000 2.186 68 F HA -0.083 4.422 4.527 -0.036 0.000 0.299 68 F C 2.054 177.748 175.800 -0.177 0.000 1.090 68 F CA 0.899 58.804 58.000 -0.159 0.000 1.307 68 F CB -0.174 38.726 39.000 -0.167 0.000 1.019 68 F HN -0.093 nan 8.300 nan 0.000 0.489 69 L N -1.121 119.910 121.223 -0.319 0.000 2.046 69 L HA -0.229 4.089 4.340 -0.037 0.000 0.208 69 L C 1.676 178.116 176.870 -0.717 0.000 1.077 69 L CA 1.462 55.905 54.840 -0.662 0.000 0.747 69 L CB -0.653 40.801 42.059 -1.008 0.000 0.896 69 L HN 0.187 nan 8.230 nan 0.000 0.432 70 Y N -3.197 117.033 120.300 -0.117 0.000 2.430 70 Y HA 0.192 4.719 4.550 -0.037 0.000 0.248 70 Y C 1.594 177.463 175.900 -0.052 0.000 1.108 70 Y CA -0.204 57.841 58.100 -0.093 0.000 1.264 70 Y CB 0.608 39.019 38.460 -0.081 0.000 1.172 70 Y HN -0.071 nan 8.280 nan 0.000 0.520 71 S N 0.348 116.107 115.700 0.097 0.000 2.941 71 S HA 0.138 4.586 4.470 -0.037 0.000 0.248 71 S C 1.249 175.961 174.600 0.187 0.000 0.962 71 S CA -0.450 57.829 58.200 0.132 0.000 1.092 71 S CB -0.288 63.030 63.200 0.197 0.000 1.113 71 S HN 0.444 nan 8.310 nan 0.000 0.512 72 K N 1.382 121.808 120.400 0.044 0.000 2.211 72 K HA -0.160 4.138 4.320 -0.037 0.000 0.204 72 K C 1.536 178.223 176.600 0.144 0.000 1.047 72 K CA 1.827 58.169 56.287 0.090 0.000 0.935 72 K CB -0.509 31.855 32.500 -0.228 0.000 0.728 72 K HN 0.659 nan 8.250 nan 0.000 0.452 73 E N 1.632 121.863 120.200 0.050 0.000 2.265 73 E HA -0.176 4.152 4.350 -0.037 0.000 0.196 73 E C 1.271 177.871 176.600 -0.001 0.000 0.996 73 E CA 1.628 58.043 56.400 0.024 0.000 0.832 73 E CB -0.421 29.277 29.700 -0.002 0.000 0.756 73 E HN 0.514 nan 8.360 nan 0.000 0.491 74 T N -2.439 112.080 114.554 -0.058 0.000 3.107 74 T HA 0.073 4.401 4.350 -0.037 0.000 0.249 74 T C -0.105 174.345 174.700 -0.417 0.000 1.096 74 T CA -0.273 61.677 62.100 -0.251 0.000 1.012 74 T CB -0.303 68.338 68.868 -0.377 0.000 0.977 74 T HN 0.113 nan 8.240 nan 0.000 0.527 75 Y N 1.765 122.099 120.300 0.057 0.000 2.446 75 Y HA 0.477 5.005 4.550 -0.035 0.000 0.338 75 Y C -2.143 173.803 175.900 0.077 0.000 1.055 75 Y CA -2.870 55.277 58.100 0.078 0.000 1.101 75 Y CB 1.533 40.054 38.460 0.103 0.000 1.221 75 Y HN -0.098 nan 8.280 nan 0.000 0.460 76 P HA 0.146 nan 4.420 nan 0.000 0.228 76 P C 0.454 177.850 177.300 0.159 0.000 1.748 76 P CA 0.554 63.748 63.100 0.157 0.000 0.909 76 P CB -0.353 31.429 31.700 0.136 0.000 1.882 77 I N -0.274 120.400 120.570 0.173 0.000 2.193 77 I HA -0.076 4.072 4.170 -0.037 0.000 0.240 77 I C 1.744 177.926 176.117 0.108 0.000 1.084 77 I CA 1.267 62.657 61.300 0.150 0.000 1.365 77 I CB -1.007 37.104 38.000 0.186 0.000 1.064 77 I HN 0.274 nan 8.210 nan 0.000 0.410 78 G N 1.055 109.913 108.800 0.097 0.000 2.564 78 G HA2 -0.356 3.582 3.960 -0.037 0.000 0.273 78 G HA3 -0.356 3.582 3.960 -0.037 0.000 0.273 78 G C -0.057 174.882 174.900 0.065 0.000 1.242 78 G CA 0.198 45.342 45.100 0.072 0.000 0.951 78 G HN 0.422 nan 8.290 nan 0.000 0.564 79 E N -0.447 119.783 120.200 0.051 0.000 2.290 79 E HA 0.500 4.828 4.350 -0.037 0.000 0.277 79 E C 0.084 176.707 176.600 0.038 0.000 1.035 79 E CA -0.185 56.240 56.400 0.042 0.000 0.873 79 E CB 1.062 30.782 29.700 0.033 0.000 1.029 79 E HN 0.760 nan 8.360 nan 0.000 0.419 80 V N 5.642 125.575 119.914 0.031 0.000 2.417 80 V HA 0.206 4.304 4.120 -0.037 0.000 0.291 80 V C 0.683 176.780 176.094 0.005 0.000 1.024 80 V CA -0.385 61.921 62.300 0.011 0.000 0.861 80 V CB 1.531 33.352 31.823 -0.002 0.000 0.985 80 V HN 0.834 nan 8.190 nan 0.000 0.436 81 E N 3.325 123.527 120.200 0.004 0.000 2.364 81 E HA 0.249 4.577 4.350 -0.037 0.000 0.196 81 E C -0.315 176.290 176.600 0.008 0.000 0.990 81 E CA 0.195 56.603 56.400 0.013 0.000 0.886 81 E CB 1.015 30.732 29.700 0.028 0.000 0.866 81 E HN 0.416 nan 8.360 nan 0.000 0.493 82 L N -0.145 121.065 121.223 -0.022 0.000 2.549 82 L HA 0.546 4.864 4.340 -0.037 0.000 0.259 82 L C -2.020 174.774 176.870 -0.126 0.000 0.934 82 L CA -0.700 54.118 54.840 -0.036 0.000 0.865 82 L CB 1.943 44.005 42.059 0.005 0.000 1.352 82 L HN -0.144 nan 8.230 nan 0.000 0.410 83 A N 4.384 127.126 122.820 -0.129 0.000 2.303 83 A HA 0.785 5.083 4.320 -0.037 0.000 0.320 83 A C -1.256 176.211 177.584 -0.194 0.000 1.192 83 A CA -0.533 51.378 52.037 -0.211 0.000 0.821 83 A CB 1.319 20.197 19.000 -0.204 0.000 1.188 83 A HN 0.559 nan 8.150 nan 0.000 0.492 84 V N 2.504 122.249 119.914 -0.281 0.000 2.347 84 V HA 0.602 4.700 4.120 -0.037 0.000 0.280 84 V C 0.818 176.820 176.094 -0.153 0.000 1.021 84 V CA -0.154 62.025 62.300 -0.200 0.000 0.847 84 V CB 1.489 33.149 31.823 -0.272 0.000 0.990 84 V HN 1.060 nan 8.190 nan 0.000 0.444 85 G N 5.551 114.282 108.800 -0.116 0.000 2.347 85 G HA2 0.682 4.620 3.960 -0.037 0.000 0.314 85 G HA3 0.682 4.620 3.960 -0.037 0.000 0.314 85 G C -0.643 174.203 174.900 -0.091 0.000 1.126 85 G CA -0.431 44.608 45.100 -0.102 0.000 0.929 85 G HN 0.638 nan 8.290 nan 0.000 0.441 86 I N 1.864 122.391 120.570 -0.071 0.000 2.339 86 I HA 0.482 4.630 4.170 -0.037 0.000 0.290 86 I C 0.052 176.166 176.117 -0.004 0.000 0.994 86 I CA -0.470 60.789 61.300 -0.069 0.000 1.191 86 I CB 1.978 39.948 38.000 -0.051 0.000 1.343 86 I HN 0.439 nan 8.210 nan 0.000 0.458 87 S N 5.770 121.480 115.700 0.018 0.000 2.652 87 S HA 0.267 4.715 4.470 -0.037 0.000 0.273 87 S C 0.560 175.264 174.600 0.173 0.000 1.172 87 S CA -0.762 57.489 58.200 0.084 0.000 1.009 87 S CB 1.301 64.526 63.200 0.042 0.000 1.094 87 S HN 0.787 nan 8.310 nan 0.000 0.471 88 R N 2.819 123.480 120.500 0.268 0.000 2.091 88 R HA -0.099 4.219 4.340 -0.037 0.000 0.238 88 R C 2.011 178.432 176.300 0.200 0.000 1.136 88 R CA 2.697 58.993 56.100 0.327 0.000 0.959 88 R CB -0.454 29.941 30.300 0.158 0.000 0.856 88 R HN 0.723 nan 8.270 nan 0.000 0.437 89 S N -1.489 114.285 115.700 0.123 0.000 2.425 89 S HA 0.090 4.538 4.470 -0.037 0.000 0.225 89 S C 1.498 176.139 174.600 0.068 0.000 1.024 89 S CA 0.648 58.899 58.200 0.085 0.000 0.951 89 S CB 0.163 63.402 63.200 0.065 0.000 0.796 89 S HN 0.634 nan 8.310 nan 0.000 0.498 90 G N 1.010 109.847 108.800 0.061 0.000 2.153 90 G HA2 -0.211 3.727 3.960 -0.037 0.000 0.252 90 G HA3 -0.211 3.727 3.960 -0.037 0.000 0.252 90 G C 0.435 175.355 174.900 0.033 0.000 0.994 90 G CA 0.532 45.653 45.100 0.035 0.000 0.698 90 G HN 0.538 nan 8.290 nan 0.000 0.521 91 E N -0.284 119.941 120.200 0.041 0.000 2.641 91 E HA 0.097 4.425 4.350 -0.037 0.000 0.224 91 E C 0.625 177.256 176.600 0.050 0.000 0.951 91 E CA 0.227 56.651 56.400 0.041 0.000 1.102 91 E CB 0.391 30.114 29.700 0.038 0.000 1.091 91 E HN 0.376 nan 8.360 nan 0.000 0.507 92 T N 2.104 116.692 114.554 0.056 0.000 2.793 92 T HA 0.014 4.342 4.350 -0.037 0.000 0.289 92 T C 1.387 176.142 174.700 0.091 0.000 0.956 92 T CA 0.488 62.633 62.100 0.074 0.000 1.177 92 T CB 0.951 69.861 68.868 0.071 0.000 0.897 92 T HN 0.013 nan 8.240 nan 0.000 0.533 93 T N 3.802 118.435 114.554 0.132 0.000 2.653 93 T HA -0.186 4.142 4.350 -0.037 0.000 0.268 93 T C 1.906 176.681 174.700 0.125 0.000 1.035 93 T CA 1.598 63.790 62.100 0.153 0.000 1.154 93 T CB -0.181 68.842 68.868 0.258 0.000 0.862 93 T HN 0.687 nan 8.240 nan 0.000 0.441 94 E N 0.151 120.442 120.200 0.151 0.000 2.118 94 E HA -0.102 4.226 4.350 -0.037 0.000 0.195 94 E C 2.114 178.728 176.600 0.023 0.000 0.992 94 E CA 0.846 57.286 56.400 0.066 0.000 0.804 94 E CB -0.232 29.518 29.700 0.085 0.000 0.741 94 E HN 0.339 nan 8.360 nan 0.000 0.458 95 I N 0.761 121.349 120.570 0.030 0.000 2.353 95 I HA -0.190 3.958 4.170 -0.037 0.000 0.248 95 I C 1.786 177.900 176.117 -0.004 0.000 1.119 95 I CA 1.130 62.429 61.300 -0.002 0.000 1.417 95 I CB 0.028 38.026 38.000 -0.003 0.000 1.078 95 I HN 0.062 nan 8.210 nan 0.000 0.421 96 L N -0.665 120.567 121.223 0.015 0.000 2.056 96 L HA -0.196 4.122 4.340 -0.037 0.000 0.207 96 L C 2.486 179.361 176.870 0.008 0.000 1.078 96 L CA 1.257 56.103 54.840 0.011 0.000 0.749 96 L CB -0.783 41.292 42.059 0.026 0.000 0.901 96 L HN 0.239 nan 8.230 nan 0.000 0.433 97 L N -0.281 120.948 121.223 0.009 0.000 2.093 97 L HA -0.161 4.157 4.340 -0.037 0.000 0.208 97 L C 2.905 179.777 176.870 0.004 0.000 1.085 97 L CA 1.049 55.884 54.840 -0.007 0.000 0.755 97 L CB -0.712 41.325 42.059 -0.037 0.000 0.904 97 L HN 0.234 nan 8.230 nan 0.000 0.435 98 A N 0.213 123.047 122.820 0.023 0.000 1.873 98 A HA -0.146 4.152 4.320 -0.037 0.000 0.215 98 A C 2.235 179.874 177.584 0.093 0.000 1.186 98 A CA 1.324 53.434 52.037 0.123 0.000 0.616 98 A CB -0.684 18.361 19.000 0.075 0.000 0.823 98 A HN 0.340 nan 8.150 nan 0.000 0.442 99 L N 0.055 121.274 121.223 -0.006 0.000 2.141 99 L HA -0.200 4.118 4.340 -0.037 0.000 0.209 99 L C 2.632 179.502 176.870 0.001 0.000 1.094 99 L CA 1.618 56.439 54.840 -0.032 0.000 0.763 99 L CB -0.635 41.392 42.059 -0.053 0.000 0.908 99 L HN 0.717 nan 8.230 nan 0.000 0.437 100 E N 0.384 120.591 120.200 0.011 0.000 2.338 100 E HA -0.210 4.118 4.350 -0.037 0.000 0.197 100 E C 1.570 178.183 176.600 0.021 0.000 1.007 100 E CA 0.827 57.232 56.400 0.008 0.000 0.849 100 E CB -0.111 29.591 29.700 0.003 0.000 0.774 100 E HN 0.447 nan 8.360 nan 0.000 0.506 101 K N 0.458 120.891 120.400 0.055 0.000 2.444 101 K HA 0.218 4.516 4.320 -0.037 0.000 0.193 101 K C 0.322 176.983 176.600 0.102 0.000 1.024 101 K CA 0.089 56.415 56.287 0.064 0.000 1.077 101 K CB 0.384 32.920 32.500 0.061 0.000 0.833 101 K HN 0.180 nan 8.250 nan 0.000 0.517 102 I N 1.055 121.682 120.570 0.095 0.000 2.392 102 I HA 0.067 4.215 4.170 -0.037 0.000 0.295 102 I C 0.623 176.751 176.117 0.019 0.000 0.985 102 I CA -0.290 61.053 61.300 0.073 0.000 1.221 102 I CB 1.555 39.564 38.000 0.015 0.000 1.366 102 I HN 0.110 nan 8.210 nan 0.000 0.467 103 N N 3.144 121.854 118.700 0.016 0.000 2.368 103 N HA 0.036 4.754 4.740 -0.037 0.000 0.178 103 N C 0.357 175.857 175.510 -0.016 0.000 1.076 103 N CA -0.069 52.980 53.050 -0.003 0.000 0.889 103 N CB 0.704 39.193 38.487 0.003 0.000 1.040 103 N HN 0.468 nan 8.380 nan 0.000 0.463 104 V N -0.352 119.554 119.914 -0.014 0.000 3.489 104 V HA 0.220 4.318 4.120 -0.037 0.000 0.297 104 V C 0.614 176.681 176.094 -0.044 0.000 1.071 104 V CA -0.978 61.308 62.300 -0.022 0.000 1.074 104 V CB 0.512 32.327 31.823 -0.014 0.000 1.188 104 V HN -0.047 nan 8.190 nan 0.000 0.458 105 K N 1.315 121.690 120.400 -0.040 0.000 2.527 105 K HA 0.180 4.478 4.320 -0.037 0.000 0.278 105 K C -0.331 176.232 176.600 -0.061 0.000 0.981 105 K CA 0.711 56.958 56.287 -0.067 0.000 1.009 105 K CB 0.080 32.583 32.500 0.004 0.000 0.895 105 K HN 0.716 nan 8.250 nan 0.000 0.493 106 K N 2.170 122.503 120.400 -0.112 0.000 2.426 106 K HA 0.362 4.660 4.320 -0.037 0.000 0.254 106 K C -0.958 175.641 176.600 -0.001 0.000 0.936 106 K CA -0.895 55.351 56.287 -0.070 0.000 0.801 106 K CB 1.550 33.995 32.500 -0.092 0.000 1.139 106 K HN 0.217 nan 8.250 nan 0.000 0.424 107 L N 1.640 122.914 121.223 0.086 0.000 2.333 107 L HA 0.623 4.941 4.340 -0.037 0.000 0.280 107 L C -0.427 176.471 176.870 0.046 0.000 1.004 107 L CA 0.044 54.996 54.840 0.187 0.000 0.820 107 L CB 1.744 43.936 42.059 0.222 0.000 1.247 107 L HN 0.684 nan 8.230 nan 0.000 0.416 108 G N 5.480 114.300 108.800 0.033 0.000 2.389 108 G HA2 0.658 4.596 3.960 -0.037 0.000 0.328 108 G HA3 0.658 4.596 3.960 -0.037 0.000 0.328 108 G C -1.016 173.824 174.900 -0.100 0.000 1.133 108 G CA -0.528 44.546 45.100 -0.043 0.000 0.891 108 G HN 0.614 nan 8.290 nan 0.000 0.485 109 I N 1.214 121.663 120.570 -0.203 0.000 2.439 109 I HA 0.486 4.634 4.170 -0.037 0.000 0.285 109 I C -0.004 175.768 176.117 -0.575 0.000 1.021 109 I CA -0.394 60.652 61.300 -0.423 0.000 1.091 109 I CB 2.290 39.996 38.000 -0.490 0.000 1.242 109 I HN 0.571 nan 8.210 nan 0.000 0.439 110 T N 1.537 115.752 114.554 -0.565 0.000 2.739 110 T HA 0.250 4.578 4.350 -0.037 0.000 0.303 110 T C 0.655 175.353 174.700 -0.004 0.000 1.389 110 T CA 0.095 62.046 62.100 -0.248 0.000 1.001 110 T CB 1.655 70.486 68.868 -0.061 0.000 1.436 110 T HN 0.667 nan 8.240 nan 0.000 0.500 111 T N -0.390 114.320 114.554 0.260 0.000 3.065 111 T HA 0.334 4.662 4.350 -0.037 0.000 0.252 111 T C 0.658 175.431 174.700 0.121 0.000 1.099 111 T CA -0.108 62.141 62.100 0.248 0.000 1.063 111 T CB -0.229 68.774 68.868 0.224 0.000 0.948 111 T HN 0.828 nan 8.240 nan 0.000 0.506 112 R N -0.564 119.984 120.500 0.080 0.000 2.716 112 R HA 0.492 4.810 4.340 -0.037 0.000 0.271 112 R C -1.664 174.656 176.300 0.033 0.000 1.028 112 R CA -1.042 55.090 56.100 0.053 0.000 0.883 112 R CB 0.725 31.058 30.300 0.054 0.000 1.250 112 R HN -0.154 nan 8.270 nan 0.000 0.465 113 E N 1.482 121.698 120.200 0.026 0.000 2.452 113 E HA 0.168 4.496 4.350 -0.037 0.000 0.261 113 E C -0.342 176.270 176.600 0.019 0.000 0.987 113 E CA 0.598 57.008 56.400 0.018 0.000 0.926 113 E CB 1.060 30.769 29.700 0.016 0.000 0.934 113 E HN 0.721 nan 8.360 nan 0.000 0.452 114 S N 0.233 115.942 115.700 0.014 0.000 2.724 114 S HA 0.262 4.710 4.470 -0.037 0.000 0.278 114 S C 0.837 175.444 174.600 0.011 0.000 1.190 114 S CA -0.546 57.663 58.200 0.016 0.000 0.860 114 S CB 0.830 64.043 63.200 0.022 0.000 1.206 114 S HN 0.203 nan 8.310 nan 0.000 0.507 115 S N 0.253 115.962 115.700 0.014 0.000 2.383 115 S HA -0.097 4.351 4.470 -0.037 0.000 0.229 115 S C 1.764 176.366 174.600 0.004 0.000 1.030 115 S CA 1.605 59.812 58.200 0.011 0.000 1.002 115 S CB -0.762 62.448 63.200 0.017 0.000 0.829 115 S HN 0.608 nan 8.310 nan 0.000 0.467 116 L N 2.232 123.457 121.223 0.003 0.000 1.994 116 L HA -0.129 4.189 4.340 -0.037 0.000 0.208 116 L C 2.651 179.512 176.870 -0.014 0.000 1.071 116 L CA 2.520 57.355 54.840 -0.008 0.000 0.745 116 L CB -1.580 40.472 42.059 -0.011 0.000 0.892 116 L HN 0.489 nan 8.230 nan 0.000 0.431 117 T N -2.977 111.571 114.554 -0.010 0.000 2.833 117 T HA -0.223 4.105 4.350 -0.037 0.000 0.269 117 T C 2.009 176.702 174.700 -0.011 0.000 1.054 117 T CA 1.323 63.418 62.100 -0.008 0.000 1.135 117 T CB -0.601 68.266 68.868 -0.001 0.000 0.869 117 T HN 0.403 nan 8.240 nan 0.000 0.466 118 R N 1.010 121.505 120.500 -0.009 0.000 2.237 118 R HA 0.144 4.462 4.340 -0.037 0.000 0.219 118 R C 2.270 178.558 176.300 -0.021 0.000 1.080 118 R CA 1.440 57.534 56.100 -0.011 0.000 0.995 118 R CB -0.387 29.910 30.300 -0.005 0.000 0.875 118 R HN 0.689 nan 8.270 nan 0.000 0.462 119 M N -2.684 116.902 119.600 -0.024 0.000 2.356 119 M HA 0.292 4.750 4.480 -0.037 0.000 0.262 119 M C -0.156 176.113 176.300 -0.052 0.000 1.097 119 M CA -0.114 55.166 55.300 -0.033 0.000 0.991 119 M CB 0.691 33.277 32.600 -0.024 0.000 1.450 119 M HN -0.189 nan 8.290 nan 0.000 0.495 120 C N 1.276 120.543 119.300 -0.055 0.000 2.399 120 C HA 0.367 4.805 4.460 -0.037 0.000 0.348 120 C C 1.456 176.364 174.990 -0.136 0.000 1.183 120 C CA -0.492 58.477 59.018 -0.081 0.000 2.023 120 C CB 1.721 29.437 27.740 -0.040 0.000 2.361 120 C HN 0.527 nan 8.230 nan 0.000 0.521 121 D N -0.229 120.006 120.400 -0.276 0.000 2.183 121 D HA 0.018 4.636 4.640 -0.037 0.000 0.203 121 D C -0.435 175.598 176.300 -0.445 0.000 0.969 121 D CA 1.751 55.460 54.000 -0.486 0.000 0.842 121 D CB 0.211 40.504 40.800 -0.845 0.000 0.957 121 D HN 0.721 nan 8.370 nan 0.000 0.484 122 Y N -2.135 118.151 120.300 -0.024 0.000 2.677 122 Y HA 0.561 5.089 4.550 -0.037 0.000 0.334 122 Y C -0.779 175.103 175.900 -0.030 0.000 1.196 122 Y CA -1.733 56.352 58.100 -0.024 0.000 1.059 122 Y CB 0.796 39.245 38.460 -0.019 0.000 1.315 122 Y HN -0.403 nan 8.280 nan 0.000 0.455 123 S N 0.689 116.495 115.700 0.178 0.000 2.579 123 S HA 0.692 5.140 4.470 -0.037 0.000 0.272 123 S C -1.543 173.063 174.600 0.009 0.000 1.141 123 S CA -0.980 57.261 58.200 0.068 0.000 0.843 123 S CB 1.774 64.985 63.200 0.018 0.000 1.122 123 S HN 0.618 nan 8.310 nan 0.000 0.468 124 L N 2.298 123.498 121.223 -0.038 0.000 2.287 124 L HA 0.456 4.774 4.340 -0.037 0.000 0.280 124 L C -0.974 175.837 176.870 -0.097 0.000 1.055 124 L CA -0.639 54.166 54.840 -0.058 0.000 0.863 124 L CB 0.911 42.934 42.059 -0.060 0.000 1.245 124 L HN 0.342 nan 8.230 nan 0.000 0.432 125 V N 4.749 124.638 119.914 -0.041 0.000 2.304 125 V HA 0.156 4.254 4.120 -0.037 0.000 0.262 125 V C 0.324 176.437 176.094 0.033 0.000 1.061 125 V CA -0.415 61.874 62.300 -0.018 0.000 0.872 125 V CB 1.399 33.225 31.823 0.005 0.000 1.077 125 V HN 0.375 nan 8.190 nan 0.000 0.480 126 V N 8.420 128.383 119.914 0.081 0.000 2.318 126 V HA 0.269 4.367 4.120 -0.037 0.000 0.271 126 V C -1.416 174.799 176.094 0.201 0.000 1.030 126 V CA -1.516 60.891 62.300 0.177 0.000 0.844 126 V CB 1.559 33.570 31.823 0.315 0.000 1.015 126 V HN 0.697 nan 8.190 nan 0.000 0.460 127 P HA 0.077 nan 4.420 nan 0.000 0.262 127 P C 0.263 177.611 177.300 0.079 0.000 1.647 127 P CA 0.093 63.252 63.100 0.098 0.000 0.865 127 P CB 0.117 31.863 31.700 0.077 0.000 1.834 128 A N 2.440 125.275 122.820 0.026 0.000 3.056 128 A HA 0.247 4.545 4.320 -0.037 0.000 0.274 128 A C 0.711 178.262 177.584 -0.055 0.000 1.661 128 A CA -0.570 51.378 52.037 -0.148 0.000 1.363 128 A CB -0.724 17.922 19.000 -0.590 0.000 1.139 128 A HN 0.139 nan 8.150 nan 0.000 0.598 129 I N 1.204 121.836 120.570 0.103 0.000 2.752 129 I HA 0.015 4.163 4.170 -0.037 0.000 0.289 129 I C 0.511 176.726 176.117 0.162 0.000 1.197 129 I CA 0.961 62.327 61.300 0.110 0.000 1.432 129 I CB -0.543 37.511 38.000 0.090 0.000 1.359 129 I HN 0.569 nan 8.210 nan 0.000 0.571 130 E N 5.175 125.437 120.200 0.104 0.000 2.263 130 E HA 0.286 4.614 4.350 -0.037 0.000 0.268 130 E C -0.105 176.526 176.600 0.052 0.000 0.884 130 E CA -0.455 56.001 56.400 0.093 0.000 0.766 130 E CB 1.975 31.730 29.700 0.093 0.000 1.196 130 E HN 0.492 nan 8.360 nan 0.000 0.416 131 E N 0.800 121.021 120.200 0.034 0.000 2.400 131 E HA 0.018 4.346 4.350 -0.037 0.000 0.195 131 E C 0.535 177.146 176.600 0.019 0.000 1.012 131 E CA 0.030 56.444 56.400 0.023 0.000 0.875 131 E CB 0.694 30.402 29.700 0.014 0.000 0.859 131 E HN 0.218 nan 8.360 nan 0.000 0.498 132 S N 0.226 115.937 115.700 0.018 0.000 2.576 132 S HA 0.023 4.471 4.470 -0.037 0.000 0.276 132 S C 1.368 175.982 174.600 0.023 0.000 1.339 132 S CA -0.481 57.729 58.200 0.017 0.000 1.039 132 S CB 1.338 64.547 63.200 0.015 0.000 0.902 132 S HN -0.045 nan 8.310 nan 0.000 0.516 133 V N 4.474 124.401 119.914 0.021 0.000 2.626 133 V HA -0.038 4.060 4.120 -0.037 0.000 0.252 133 V C 0.665 176.776 176.094 0.028 0.000 1.067 133 V CA 0.982 63.296 62.300 0.023 0.000 1.081 133 V CB -0.228 31.607 31.823 0.020 0.000 0.686 133 V HN 0.693 nan 8.190 nan 0.000 0.468 134 V N 1.760 121.690 119.914 0.027 0.000 2.461 134 V HA 0.206 4.304 4.120 -0.037 0.000 0.275 134 V C 0.165 176.275 176.094 0.027 0.000 1.047 134 V CA -0.152 62.164 62.300 0.028 0.000 0.955 134 V CB 1.222 33.059 31.823 0.025 0.000 0.988 134 V HN 0.435 nan 8.190 nan 0.000 0.471 135 M N 5.569 125.187 119.600 0.031 0.000 2.219 135 M HA 0.223 4.681 4.480 -0.037 0.000 0.353 135 M C 0.792 177.106 176.300 0.023 0.000 1.304 135 M CA 0.500 55.818 55.300 0.030 0.000 1.115 135 M CB 0.917 33.548 32.600 0.052 0.000 1.664 135 M HN 1.015 nan 8.290 nan 0.000 0.459 136 T N -0.139 114.439 114.554 0.041 0.000 2.964 136 T HA 0.115 4.443 4.350 -0.037 0.000 0.161 136 T C 1.563 176.320 174.700 0.096 0.000 0.859 136 T CA 0.303 62.428 62.100 0.042 0.000 1.015 136 T CB -0.689 68.195 68.868 0.027 0.000 2.138 136 T HN 0.781 nan 8.240 nan 0.000 0.367 137 H N 2.149 121.191 119.070 -0.047 0.000 2.518 137 H HA 0.065 4.577 4.556 -0.074 0.000 0.289 137 H C 1.989 177.278 175.328 -0.065 0.000 1.051 137 H CA 1.890 57.919 56.048 -0.032 0.000 1.280 137 H CB -0.950 28.792 29.762 -0.033 0.000 1.380 137 H HN 0.563 nan 8.280 nan 0.000 0.566 138 S N 0.005 115.451 115.700 -0.425 0.000 2.402 138 S HA -0.149 4.299 4.470 -0.037 0.000 0.229 138 S C 2.089 176.275 174.600 -0.689 0.000 1.021 138 S CA 0.591 58.340 58.200 -0.751 0.000 0.974 138 S CB -1.025 61.688 63.200 -0.810 0.000 0.800 138 S HN 0.384 nan 8.310 nan 0.000 0.484 139 F N 3.326 123.032 119.950 -0.406 0.000 2.075 139 F HA -0.105 4.416 4.527 -0.011 0.000 0.297 139 F C 2.491 178.270 175.800 -0.035 0.000 1.113 139 F CA 2.060 59.945 58.000 -0.191 0.000 1.218 139 F CB -1.043 37.898 39.000 -0.098 0.000 0.984 139 F HN 0.191 nan 8.300 nan 0.000 0.472 140 T N -0.679 114.067 114.554 0.320 0.000 2.746 140 T HA -0.158 4.170 4.350 -0.037 0.000 0.267 140 T C 2.175 177.025 174.700 0.250 0.000 1.039 140 T CA 1.600 63.882 62.100 0.304 0.000 1.142 140 T CB -0.518 68.477 68.868 0.211 0.000 0.866 140 T HN 0.233 nan 8.240 nan 0.000 0.444 141 S N 1.066 116.835 115.700 0.115 0.000 2.368 141 S HA 0.006 4.454 4.470 -0.037 0.000 0.224 141 S C 1.706 176.493 174.600 0.312 0.000 1.029 141 S CA 0.725 59.023 58.200 0.162 0.000 0.988 141 S CB -0.420 62.784 63.200 0.006 0.000 0.838 141 S HN 0.314 nan 8.310 nan 0.000 0.462 142 F N 0.890 120.873 119.950 0.054 0.000 2.095 142 F HA -0.065 4.460 4.527 -0.002 0.000 0.298 142 F C 2.255 178.087 175.800 0.055 0.000 1.104 142 F CA 0.307 58.317 58.000 0.018 0.000 1.232 142 F CB -1.516 37.444 39.000 -0.067 0.000 0.987 142 F HN 0.223 nan 8.300 nan 0.000 0.475 143 Y N -0.214 120.172 120.300 0.144 0.000 2.128 143 Y HA -0.311 4.218 4.550 -0.036 0.000 0.284 143 Y C 2.528 178.521 175.900 0.156 0.000 1.154 143 Y CA 1.549 59.695 58.100 0.077 0.000 1.149 143 Y CB -1.079 37.405 38.460 0.041 0.000 0.976 143 Y HN 0.001 nan 8.280 nan 0.000 0.505 144 F N 0.390 120.329 119.950 -0.020 0.000 2.134 144 F HA -0.116 4.390 4.527 -0.035 0.000 0.299 144 F C 2.359 178.060 175.800 -0.164 0.000 1.097 144 F CA 1.441 59.355 58.000 -0.142 0.000 1.264 144 F CB -1.018 37.978 39.000 -0.006 0.000 1.001 144 F HN 0.097 nan 8.300 nan 0.000 0.479 145 A N -0.659 122.102 122.820 -0.098 0.000 1.883 145 A HA -0.281 4.017 4.320 -0.037 0.000 0.217 145 A C 2.176 179.609 177.584 -0.251 0.000 1.186 145 A CA 1.862 53.798 52.037 -0.167 0.000 0.624 145 A CB -1.712 17.317 19.000 0.048 0.000 0.822 145 A HN 0.577 nan 8.150 nan 0.000 0.444 146 Y N -0.391 119.754 120.300 -0.259 0.000 2.242 146 Y HA -0.098 4.429 4.550 -0.038 0.000 0.291 146 Y C 2.046 177.717 175.900 -0.381 0.000 1.137 146 Y CA 1.558 59.507 58.100 -0.252 0.000 1.181 146 Y CB -0.206 38.155 38.460 -0.164 0.000 0.989 146 Y HN 0.259 nan 8.280 nan 0.000 0.527 147 L N 0.423 121.380 121.223 -0.443 0.000 2.042 147 L HA -0.250 4.068 4.340 -0.037 0.000 0.210 147 L C 2.185 178.659 176.870 -0.660 0.000 1.076 147 L CA 1.867 56.380 54.840 -0.544 0.000 0.749 147 L CB -0.938 40.725 42.059 -0.661 0.000 0.893 147 L HN 0.250 nan 8.230 nan 0.000 0.432 148 Q N -0.807 118.432 119.800 -0.934 0.000 2.050 148 Q HA -0.208 4.110 4.340 -0.037 0.000 0.202 148 Q C 2.309 177.665 176.000 -1.075 0.000 0.980 148 Q CA 1.859 56.887 55.803 -1.291 0.000 0.840 148 Q CB -0.654 26.813 28.738 -2.119 0.000 0.898 148 Q HN 0.491 nan 8.270 nan 0.000 0.424 149 L N 0.611 121.389 121.223 -0.741 0.000 2.083 149 L HA -0.157 4.161 4.340 -0.037 0.000 0.209 149 L C 2.200 178.842 176.870 -0.381 0.000 1.083 149 L CA 1.212 55.877 54.840 -0.292 0.000 0.752 149 L CB -0.698 41.178 42.059 -0.305 0.000 0.899 149 L HN 0.176 nan 8.230 nan 0.000 0.433 150 L N -0.482 120.353 121.223 -0.646 0.000 2.017 150 L HA -0.177 4.141 4.340 -0.037 0.000 0.208 150 L C 2.686 179.219 176.870 -0.561 0.000 1.073 150 L CA 1.687 56.116 54.840 -0.684 0.000 0.745 150 L CB -0.563 41.107 42.059 -0.648 0.000 0.894 150 L HN 0.206 nan 8.230 nan 0.000 0.432 151 R N -1.910 118.314 120.500 -0.460 0.000 2.091 151 R HA -0.237 4.081 4.340 -0.037 0.000 0.238 151 R C 2.293 178.505 176.300 -0.147 0.000 1.136 151 R CA 1.954 57.838 56.100 -0.360 0.000 0.959 151 R CB -0.836 29.261 30.300 -0.338 0.000 0.856 151 R HN 0.408 nan 8.270 nan 0.000 0.437 152 Y N 1.457 121.635 120.300 -0.204 0.000 2.145 152 Y HA -0.222 4.306 4.550 -0.036 0.000 0.286 152 Y C 2.423 178.309 175.900 -0.024 0.000 1.145 152 Y CA 1.703 59.779 58.100 -0.040 0.000 1.148 152 Y CB -0.224 38.319 38.460 0.139 0.000 0.981 152 Y HN -0.059 nan 8.280 nan 0.000 0.507 153 S N -0.813 114.895 115.700 0.014 0.000 2.382 153 S HA -0.185 4.264 4.470 -0.037 0.000 0.228 153 S C 1.284 175.976 174.600 0.153 0.000 1.027 153 S CA 1.183 59.395 58.200 0.019 0.000 0.991 153 S CB -0.515 62.701 63.200 0.027 0.000 0.823 153 S HN 0.483 nan 8.310 nan 0.000 0.469 154 Y N 1.057 121.274 120.300 -0.139 0.000 2.471 154 Y HA 0.312 4.841 4.550 -0.034 0.000 0.286 154 Y C 1.800 177.617 175.900 -0.138 0.000 1.188 154 Y CA -0.747 57.279 58.100 -0.123 0.000 1.286 154 Y CB -0.833 37.555 38.460 -0.119 0.000 1.072 154 Y HN 0.331 nan 8.280 nan 0.000 0.517 155 G N 0.398 109.177 108.800 -0.035 0.000 2.147 155 G HA2 -0.269 3.669 3.960 -0.037 0.000 0.244 155 G HA3 -0.269 3.669 3.960 -0.037 0.000 0.244 155 G C -0.012 174.849 174.900 -0.065 0.000 1.005 155 G CA 0.148 45.192 45.100 -0.093 0.000 0.713 155 G HN 0.283 nan 8.290 nan 0.000 0.515 156 L N 1.096 122.281 121.223 -0.063 0.000 2.375 156 L HA 0.549 4.867 4.340 -0.037 0.000 0.268 156 L C -1.220 175.632 176.870 -0.030 0.000 1.058 156 L CA -2.358 52.445 54.840 -0.060 0.000 0.803 156 L CB 1.049 43.030 42.059 -0.130 0.000 1.212 156 L HN -0.034 nan 8.230 nan 0.000 0.451 157 P HA 0.163 nan 4.420 nan 0.000 0.272 157 P C -2.659 174.651 177.300 0.018 0.000 1.223 157 P CA -1.184 61.931 63.100 0.024 0.000 0.784 157 P CB -0.063 31.652 31.700 0.025 0.000 0.923 158 P HA 0.207 nan 4.420 nan 0.000 0.274 158 P C -0.184 177.124 177.300 0.013 0.000 1.231 158 P CA -0.104 63.007 63.100 0.017 0.000 0.790 158 P CB 0.838 32.602 31.700 0.106 0.000 0.951 159 L N 1.967 123.180 121.223 -0.017 0.000 2.439 159 L HA 0.270 4.588 4.340 -0.037 0.000 0.261 159 L C 1.314 178.271 176.870 0.146 0.000 1.153 159 L CA -0.520 54.370 54.840 0.083 0.000 0.808 159 L CB 0.120 42.276 42.059 0.161 0.000 1.126 159 L HN 0.420 nan 8.230 nan 0.000 0.460 160 N N 1.086 119.865 118.700 0.133 0.000 2.439 160 N HA 0.138 4.856 4.740 -0.037 0.000 0.243 160 N C 0.535 176.112 175.510 0.113 0.000 1.088 160 N CA 0.097 53.214 53.050 0.112 0.000 0.940 160 N CB 1.652 40.179 38.487 0.066 0.000 1.180 160 N HN 0.754 nan 8.380 nan 0.000 0.505 161 A N 3.581 126.506 122.820 0.176 0.000 1.908 161 A HA -0.103 4.195 4.320 -0.037 0.000 0.218 161 A C 1.979 179.530 177.584 -0.054 0.000 1.181 161 A CA 1.914 53.993 52.037 0.070 0.000 0.627 161 A CB -0.916 18.226 19.000 0.236 0.000 0.818 161 A HN 0.666 nan 8.150 nan 0.000 0.445 162 G N -0.745 108.059 108.800 0.007 0.000 2.418 162 G HA2 -0.265 3.673 3.960 -0.037 0.000 0.217 162 G HA3 -0.265 3.673 3.960 -0.037 0.000 0.217 162 G C 1.496 176.379 174.900 -0.028 0.000 1.158 162 G CA 1.100 46.194 45.100 -0.010 0.000 0.771 162 G HN 0.666 nan 8.290 nan 0.000 0.545 163 E N -0.102 120.088 120.200 -0.017 0.000 2.072 163 E HA -0.053 4.275 4.350 -0.037 0.000 0.191 163 E C 2.501 179.074 176.600 -0.044 0.000 0.985 163 E CA 0.543 56.933 56.400 -0.016 0.000 0.801 163 E CB -0.140 29.564 29.700 0.007 0.000 0.750 163 E HN 0.524 nan 8.360 nan 0.000 0.452 164 I N 0.260 120.775 120.570 -0.091 0.000 2.315 164 I HA -0.219 3.929 4.170 -0.037 0.000 0.248 164 I C 2.654 178.675 176.117 -0.159 0.000 1.117 164 I CA 0.751 61.961 61.300 -0.149 0.000 1.404 164 I CB -0.256 37.555 38.000 -0.316 0.000 1.071 164 I HN 0.120 nan 8.210 nan 0.000 0.419 165 S N 0.923 116.520 115.700 -0.171 0.000 2.368 165 S HA -0.263 4.185 4.470 -0.037 0.000 0.225 165 S C 2.158 176.721 174.600 -0.063 0.000 1.030 165 S CA 1.745 59.874 58.200 -0.118 0.000 0.999 165 S CB -0.182 62.964 63.200 -0.091 0.000 0.844 165 S HN 0.343 nan 8.310 nan 0.000 0.459 166 K N 0.509 120.879 120.400 -0.049 0.000 2.097 166 K HA -0.022 4.276 4.320 -0.037 0.000 0.206 166 K C 2.123 178.708 176.600 -0.025 0.000 1.049 166 K CA 1.163 57.432 56.287 -0.030 0.000 0.933 166 K CB -0.510 31.977 32.500 -0.022 0.000 0.717 166 K HN 0.398 nan 8.250 nan 0.000 0.442 167 A N 0.803 123.606 122.820 -0.029 0.000 1.933 167 A HA -0.167 4.131 4.320 -0.037 0.000 0.218 167 A C 2.163 179.739 177.584 -0.013 0.000 1.175 167 A CA 2.282 54.308 52.037 -0.017 0.000 0.628 167 A CB -1.141 17.851 19.000 -0.014 0.000 0.814 167 A HN 0.647 nan 8.150 nan 0.000 0.444 168 T N -2.254 112.287 114.554 -0.021 0.000 2.995 168 T HA -0.055 4.273 4.350 -0.037 0.000 0.269 168 T C 1.466 176.165 174.700 -0.002 0.000 1.091 168 T CA 1.320 63.414 62.100 -0.009 0.000 1.128 168 T CB -0.326 68.535 68.868 -0.011 0.000 0.891 168 T HN 0.636 nan 8.240 nan 0.000 0.492 169 E N 0.904 121.098 120.200 -0.010 0.000 2.106 169 E HA -0.067 4.261 4.350 -0.037 0.000 0.192 169 E C 2.290 178.889 176.600 -0.002 0.000 0.984 169 E CA 0.665 57.059 56.400 -0.010 0.000 0.806 169 E CB 0.010 29.699 29.700 -0.018 0.000 0.750 169 E HN 0.330 nan 8.360 nan 0.000 0.458 170 K N 0.635 121.038 120.400 0.003 0.000 2.097 170 K HA -0.029 4.269 4.320 -0.037 0.000 0.205 170 K C 2.273 178.932 176.600 0.098 0.000 1.050 170 K CA 0.768 57.065 56.287 0.017 0.000 0.938 170 K CB -0.324 32.189 32.500 0.022 0.000 0.718 170 K HN -0.026 nan 8.250 nan 0.000 0.442 171 S N 1.764 117.520 115.700 0.094 0.000 2.368 171 S HA -0.063 4.385 4.470 -0.037 0.000 0.225 171 S C 2.034 176.737 174.600 0.171 0.000 1.030 171 S CA 0.959 59.242 58.200 0.138 0.000 0.999 171 S CB -0.265 62.950 63.200 0.024 0.000 0.844 171 S HN 0.212 nan 8.310 nan 0.000 0.459 172 L N 1.353 122.624 121.223 0.081 0.000 2.265 172 L HA -0.080 4.238 4.340 -0.037 0.000 0.215 172 L C 2.213 179.112 176.870 0.048 0.000 1.117 172 L CA 0.955 55.831 54.840 0.060 0.000 0.782 172 L CB -0.614 41.455 42.059 0.018 0.000 0.914 172 L HN 0.368 nan 8.230 nan 0.000 0.441 173 E N -0.720 119.484 120.200 0.006 0.000 2.409 173 E HA -0.181 4.147 4.350 -0.037 0.000 0.198 173 E C 1.211 177.718 176.600 -0.155 0.000 1.024 173 E CA 0.795 57.132 56.400 -0.104 0.000 0.861 173 E CB 0.028 29.607 29.700 -0.203 0.000 0.788 173 E HN 0.536 nan 8.360 nan 0.000 0.521 174 Y N 0.849 121.143 120.300 -0.011 0.000 2.490 174 Y HA 0.003 4.528 4.550 -0.042 0.000 0.281 174 Y C 2.082 178.017 175.900 0.059 0.000 1.174 174 Y CA 0.199 58.312 58.100 0.022 0.000 1.295 174 Y CB 0.075 38.545 38.460 0.016 0.000 1.062 174 Y HN 0.080 nan 8.280 nan 0.000 0.522 175 E N 1.186 121.472 120.200 0.144 0.000 2.070 175 E HA -0.331 3.997 4.350 -0.037 0.000 0.197 175 E C 2.387 178.981 176.600 -0.010 0.000 1.004 175 E CA 1.690 58.150 56.400 0.100 0.000 0.805 175 E CB -0.029 29.730 29.700 0.098 0.000 0.744 175 E HN 0.463 nan 8.360 nan 0.000 0.451 176 R N -0.792 119.706 120.500 -0.004 0.000 2.073 176 R HA -0.220 4.098 4.340 -0.037 0.000 0.234 176 R C 2.404 178.697 176.300 -0.012 0.000 1.134 176 R CA 1.709 57.780 56.100 -0.048 0.000 0.952 176 R CB -0.578 29.714 30.300 -0.015 0.000 0.850 176 R HN 0.306 nan 8.270 nan 0.000 0.433 177 Y N 1.187 121.461 120.300 -0.043 0.000 2.128 177 Y HA -0.215 4.309 4.550 -0.043 0.000 0.284 177 Y C 1.949 177.811 175.900 -0.062 0.000 1.154 177 Y CA 1.995 60.090 58.100 -0.009 0.000 1.149 177 Y CB -0.219 38.311 38.460 0.117 0.000 0.976 177 Y HN 0.056 nan 8.280 nan 0.000 0.505 178 I N -0.256 120.333 120.570 0.032 0.000 2.179 178 I HA -0.320 3.828 4.170 -0.037 0.000 0.242 178 I C 2.707 178.697 176.117 -0.211 0.000 1.088 178 I CA 1.696 62.948 61.300 -0.080 0.000 1.357 178 I CB -0.471 37.568 38.000 0.065 0.000 1.051 178 I HN 0.131 nan 8.210 nan 0.000 0.409 179 R N 1.303 121.585 120.500 -0.363 0.000 2.091 179 R HA -0.200 4.118 4.340 -0.037 0.000 0.238 179 R C 2.056 178.172 176.300 -0.306 0.000 1.136 179 R CA 1.741 57.503 56.100 -0.564 0.000 0.959 179 R CB -0.126 29.646 30.300 -0.881 0.000 0.856 179 R HN 0.418 nan 8.270 nan 0.000 0.437 180 E N 0.120 120.164 120.200 -0.261 0.000 2.204 180 E HA -0.156 4.172 4.350 -0.037 0.000 0.194 180 E C 2.040 178.493 176.600 -0.244 0.000 0.989 180 E CA 1.082 57.357 56.400 -0.208 0.000 0.824 180 E CB -0.036 29.564 29.700 -0.167 0.000 0.756 180 E HN 0.458 nan 8.360 nan 0.000 0.477 181 I N 0.679 121.022 120.570 -0.379 0.000 2.202 181 I HA -0.242 3.906 4.170 -0.037 0.000 0.242 181 I C 2.346 178.374 176.117 -0.150 0.000 1.091 181 I CA 0.801 61.821 61.300 -0.467 0.000 1.368 181 I CB -0.173 37.402 38.000 -0.707 0.000 1.058 181 I HN -0.022 nan 8.210 nan 0.000 0.410 182 V N 0.869 120.725 119.914 -0.096 0.000 2.407 182 V HA -0.271 3.827 4.120 -0.037 0.000 0.248 182 V C 2.237 178.287 176.094 -0.075 0.000 1.055 182 V CA 1.913 64.195 62.300 -0.031 0.000 1.049 182 V CB -0.676 31.133 31.823 -0.023 0.000 0.662 182 V HN 0.464 nan 8.190 nan 0.000 0.455 183 E N 0.367 120.519 120.200 -0.081 0.000 2.208 183 E HA -0.117 4.211 4.350 -0.037 0.000 0.193 183 E C 2.283 178.868 176.600 -0.024 0.000 0.988 183 E CA 1.337 57.700 56.400 -0.062 0.000 0.828 183 E CB -0.097 29.563 29.700 -0.067 0.000 0.763 183 E HN 0.780 nan 8.360 nan 0.000 0.478 184 S N 0.346 116.048 115.700 0.004 0.000 2.427 184 S HA -0.016 4.432 4.470 -0.037 0.000 0.224 184 S C 0.562 175.279 174.600 0.196 0.000 1.047 184 S CA -0.203 58.043 58.200 0.076 0.000 0.953 184 S CB -0.007 63.238 63.200 0.074 0.000 0.824 184 S HN 0.159 nan 8.310 nan 0.000 0.502 185 F N 3.661 123.637 119.950 0.044 0.000 2.308 185 F HA 0.509 5.013 4.527 -0.039 0.000 0.370 185 F C -0.534 175.336 175.800 0.116 0.000 1.100 185 F CA -2.229 55.845 58.000 0.122 0.000 1.108 185 F CB 1.044 40.176 39.000 0.220 0.000 1.293 185 F HN -0.004 nan 8.300 nan 0.000 0.478 186 D N 7.377 127.645 120.400 -0.220 0.000 2.608 186 D HA 0.062 4.680 4.640 -0.037 0.000 0.224 186 D C -0.146 175.806 176.300 -0.581 0.000 1.123 186 D CA -0.229 53.540 54.000 -0.385 0.000 1.030 186 D CB -0.826 39.858 40.800 -0.193 0.000 1.093 186 D HN 0.251 nan 8.370 nan 0.000 0.497 187 F N -0.308 119.146 119.950 -0.827 0.000 2.506 187 F HA 0.257 4.757 4.527 -0.045 0.000 0.351 187 F C 1.181 176.922 175.800 -0.098 0.000 1.136 187 F CA -0.412 57.178 58.000 -0.683 0.000 1.298 187 F CB 0.681 39.316 39.000 -0.607 0.000 1.145 187 F HN -0.041 nan 8.300 nan 0.000 0.593 188 Q N 1.279 121.122 119.800 0.071 0.000 2.378 188 Q HA 0.128 4.446 4.340 -0.037 0.000 0.216 188 Q C -0.432 175.425 176.000 -0.239 0.000 0.892 188 Q CA 0.307 56.110 55.803 -0.001 0.000 0.931 188 Q CB -0.053 28.659 28.738 -0.043 0.000 1.086 188 Q HN 0.897 nan 8.270 nan 0.000 0.528 189 N N -0.267 118.385 118.700 -0.079 0.000 2.825 189 N HA 0.461 5.179 4.740 -0.037 0.000 0.253 189 N C -1.427 174.088 175.510 0.008 0.000 1.426 189 N CA -0.707 52.139 53.050 -0.341 0.000 0.851 189 N CB 1.786 39.607 38.487 -1.110 0.000 1.470 189 N HN 0.004 nan 8.380 nan 0.000 0.517 190 I N -0.390 120.133 120.570 -0.078 0.000 2.841 190 I HA 0.559 4.707 4.170 -0.037 0.000 0.298 190 I C -1.607 174.340 176.117 -0.283 0.000 1.304 190 I CA -0.949 60.220 61.300 -0.218 0.000 1.019 190 I CB 1.961 39.835 38.000 -0.211 0.000 1.282 190 I HN 0.580 nan 8.210 nan 0.000 0.432 191 I N 6.225 126.541 120.570 -0.424 0.000 2.466 191 I HA 0.375 4.523 4.170 -0.037 0.000 0.289 191 I C -1.330 174.529 176.117 -0.431 0.000 1.026 191 I CA -0.427 60.703 61.300 -0.284 0.000 1.078 191 I CB 1.821 39.713 38.000 -0.181 0.000 1.249 191 I HN 0.317 nan 8.210 nan 0.000 0.429 192 F N 6.271 126.150 119.950 -0.118 0.000 2.420 192 F HA 0.604 5.120 4.527 -0.018 0.000 0.342 192 F C -0.139 175.610 175.800 -0.084 0.000 1.113 192 F CA -0.504 57.425 58.000 -0.119 0.000 1.059 192 F CB 1.351 40.270 39.000 -0.134 0.000 1.128 192 F HN 0.107 nan 8.300 nan 0.000 0.475 193 L N 2.578 123.857 121.223 0.093 0.000 2.386 193 L HA 0.931 5.249 4.340 -0.037 0.000 0.271 193 L C -0.059 176.833 176.870 0.036 0.000 0.993 193 L CA -0.694 54.181 54.840 0.058 0.000 0.819 193 L CB 2.126 44.187 42.059 0.004 0.000 1.294 193 L HN 0.774 nan 8.230 nan 0.000 0.414 194 G N 0.393 109.216 108.800 0.038 0.000 2.673 194 G HA2 0.503 4.441 3.960 -0.037 0.000 0.292 194 G HA3 0.503 4.441 3.960 -0.037 0.000 0.292 194 G C -2.040 172.878 174.900 0.030 0.000 1.450 194 G CA -0.333 44.771 45.100 0.005 0.000 0.837 194 G HN 0.428 nan 8.290 nan 0.000 0.505 195 S N -0.672 115.036 115.700 0.012 0.000 2.568 195 S HA 0.820 5.268 4.470 -0.037 0.000 0.293 195 S C 0.968 175.597 174.600 0.048 0.000 1.089 195 S CA 1.254 59.475 58.200 0.035 0.000 0.945 195 S CB 1.093 64.334 63.200 0.069 0.000 1.077 195 S HN 2.658 nan 8.310 nan 0.000 0.485 196 G N 3.027 111.867 108.800 0.066 0.000 2.574 196 G HA2 -0.261 3.677 3.960 -0.037 0.000 0.286 196 G HA3 -0.261 3.677 3.960 -0.037 0.000 0.286 196 G C 0.777 175.701 174.900 0.039 0.000 1.212 196 G CA 0.396 45.529 45.100 0.054 0.000 0.979 196 G HN 0.947 nan 8.290 nan 0.000 0.557 197 L N 0.420 121.637 121.223 -0.010 0.000 2.261 197 L HA 0.023 4.341 4.340 -0.037 0.000 0.216 197 L C 2.812 179.611 176.870 -0.118 0.000 1.114 197 L CA 1.015 55.820 54.840 -0.058 0.000 0.777 197 L CB -0.473 41.552 42.059 -0.057 0.000 0.910 197 L HN 0.416 nan 8.230 nan 0.000 0.440 198 L N -1.789 119.358 121.223 -0.127 0.000 2.554 198 L HA -0.150 4.168 4.340 -0.037 0.000 0.226 198 L C 2.381 179.189 176.870 -0.103 0.000 1.137 198 L CA 0.145 54.862 54.840 -0.205 0.000 0.863 198 L CB -0.383 41.499 42.059 -0.295 0.000 0.985 198 L HN 0.228 nan 8.230 nan 0.000 0.451 199 Y N 2.099 122.304 120.300 -0.158 0.000 2.184 199 Y HA -0.059 4.472 4.550 -0.031 0.000 0.290 199 Y C -0.609 175.162 175.900 -0.215 0.000 1.129 199 Y CA 0.632 58.641 58.100 -0.153 0.000 1.144 199 Y CB -1.441 36.962 38.460 -0.095 0.000 0.995 199 Y HN 0.086 nan 8.280 nan 0.000 0.513 200 P HA -0.142 nan 4.420 nan 0.000 0.220 200 P C 1.962 178.995 177.300 -0.444 0.000 1.148 200 P CA 1.696 64.492 63.100 -0.505 0.000 0.803 200 P CB 0.035 31.586 31.700 -0.248 0.000 0.782 201 V N 0.014 119.723 119.914 -0.342 0.000 2.427 201 V HA -0.213 3.885 4.120 -0.037 0.000 0.248 201 V C 2.411 178.244 176.094 -0.435 0.000 1.051 201 V CA 2.124 64.206 62.300 -0.364 0.000 1.048 201 V CB -1.638 30.008 31.823 -0.294 0.000 0.666 201 V HN 0.103 nan 8.190 nan 0.000 0.456 202 A N -0.146 122.453 122.820 -0.368 0.000 1.898 202 A HA -0.126 4.172 4.320 -0.037 0.000 0.216 202 A C 2.213 179.491 177.584 -0.510 0.000 1.181 202 A CA 1.609 53.452 52.037 -0.324 0.000 0.620 202 A CB -0.484 18.468 19.000 -0.081 0.000 0.819 202 A HN 0.491 nan 8.150 nan 0.000 0.442 203 L N -0.846 119.943 121.223 -0.722 0.000 2.017 203 L HA -0.208 4.110 4.340 -0.037 0.000 0.208 203 L C 2.690 178.982 176.870 -0.963 0.000 1.073 203 L CA 1.835 56.044 54.840 -1.051 0.000 0.745 203 L CB -0.457 40.538 42.059 -1.773 0.000 0.894 203 L HN 0.512 nan 8.230 nan 0.000 0.432 204 E N 0.551 120.290 120.200 -0.768 0.000 2.077 204 E HA -0.199 4.129 4.350 -0.037 0.000 0.193 204 E C 2.097 178.419 176.600 -0.463 0.000 0.989 204 E CA 1.500 57.646 56.400 -0.423 0.000 0.800 204 E CB -0.127 29.214 29.700 -0.598 0.000 0.746 204 E HN 0.351 nan 8.360 nan 0.000 0.452 205 A N 0.061 122.484 122.820 -0.661 0.000 1.908 205 A HA -0.207 4.091 4.320 -0.037 0.000 0.218 205 A C 2.491 179.552 177.584 -0.872 0.000 1.181 205 A CA 2.086 53.574 52.037 -0.915 0.000 0.627 205 A CB -1.168 16.932 19.000 -1.501 0.000 0.818 205 A HN 0.347 nan 8.150 nan 0.000 0.445 206 S N -0.935 114.358 115.700 -0.678 0.000 2.368 206 S HA -0.135 4.313 4.470 -0.037 0.000 0.225 206 S C 1.903 176.497 174.600 -0.010 0.000 1.030 206 S CA 1.501 59.618 58.200 -0.139 0.000 0.999 206 S CB -0.424 62.762 63.200 -0.024 0.000 0.844 206 S HN 0.484 nan 8.310 nan 0.000 0.459 207 L N 1.832 123.032 121.223 -0.039 0.000 2.093 207 L HA 0.034 4.352 4.340 -0.037 0.000 0.208 207 L C 2.119 179.014 176.870 0.042 0.000 1.085 207 L CA 1.799 56.691 54.840 0.087 0.000 0.755 207 L CB -0.693 41.496 42.059 0.218 0.000 0.904 207 L HN 0.086 nan 8.230 nan 0.000 0.435 208 K N -0.846 119.526 120.400 -0.047 0.000 2.032 208 K HA -0.198 4.100 4.320 -0.037 0.000 0.209 208 K C 2.097 178.709 176.600 0.020 0.000 1.048 208 K CA 1.874 58.138 56.287 -0.038 0.000 0.927 208 K CB -0.730 31.704 32.500 -0.111 0.000 0.712 208 K HN 0.321 nan 8.250 nan 0.000 0.441 209 M N 1.647 121.279 119.600 0.054 0.000 2.159 209 M HA -0.112 4.346 4.480 -0.037 0.000 0.263 209 M C 1.996 178.408 176.300 0.186 0.000 1.063 209 M CA 1.653 57.035 55.300 0.137 0.000 1.110 209 M CB -0.179 32.601 32.600 0.300 0.000 1.374 209 M HN 0.018 nan 8.290 nan 0.000 0.411 210 K N -0.348 120.172 120.400 0.200 0.000 2.002 210 K HA -0.183 4.115 4.320 -0.037 0.000 0.209 210 K C 1.850 178.538 176.600 0.147 0.000 1.048 210 K CA 1.951 58.364 56.287 0.210 0.000 0.930 210 K CB -0.109 32.503 32.500 0.187 0.000 0.714 210 K HN 0.497 nan 8.250 nan 0.000 0.438 211 E N 0.065 120.327 120.200 0.103 0.000 2.028 211 E HA -0.157 4.171 4.350 -0.037 0.000 0.190 211 E C 2.169 178.795 176.600 0.043 0.000 0.984 211 E CA 1.346 57.788 56.400 0.070 0.000 0.800 211 E CB -0.050 29.684 29.700 0.057 0.000 0.758 211 E HN 0.310 nan 8.360 nan 0.000 0.448 212 M N 0.107 119.726 119.600 0.031 0.000 2.132 212 M HA -0.083 4.375 4.480 -0.037 0.000 0.263 212 M C 2.201 178.485 176.300 -0.027 0.000 1.065 212 M CA 1.006 56.303 55.300 -0.005 0.000 1.122 212 M CB 0.055 32.648 32.600 -0.012 0.000 1.365 212 M HN -0.059 nan 8.290 nan 0.000 0.411 213 S N -0.227 115.477 115.700 0.005 0.000 2.593 213 S HA 0.216 4.664 4.470 -0.037 0.000 0.236 213 S C 0.558 175.236 174.600 0.130 0.000 0.991 213 S CA -0.379 57.819 58.200 -0.003 0.000 0.963 213 S CB -0.053 63.066 63.200 -0.135 0.000 0.865 213 S HN 0.357 nan 8.310 nan 0.000 0.488 214 I N 1.953 122.599 120.570 0.127 0.000 6.313 214 I HA -0.230 3.918 4.170 -0.037 0.000 0.126 214 I C -0.289 175.983 176.117 0.258 0.000 1.598 214 I CA 0.752 62.139 61.300 0.146 0.000 2.457 214 I CB -2.620 35.419 38.000 0.064 0.000 3.027 214 I HN 0.348 nan 8.210 nan 0.000 0.280 215 F N 1.608 121.620 119.950 0.104 0.000 2.556 215 F HA 0.600 5.110 4.527 -0.028 0.000 0.327 215 F C -0.134 175.823 175.800 0.260 0.000 1.059 215 F CA -0.982 57.113 58.000 0.158 0.000 0.953 215 F CB 1.347 40.435 39.000 0.148 0.000 1.227 215 F HN 0.165 nan 8.300 nan 0.000 0.478 216 W N 5.077 126.136 121.300 -0.402 0.000 2.422 216 W HA 0.482 5.118 4.660 -0.040 0.000 0.349 216 W C -0.971 175.550 176.519 0.003 0.000 1.062 216 W CA -0.818 56.403 57.345 -0.207 0.000 1.497 216 W CB 0.168 29.438 29.460 -0.317 0.000 1.407 216 W HN 0.308 nan 8.180 nan 0.000 0.393 217 S N 4.685 120.687 115.700 0.503 0.000 2.526 217 S HA 0.662 5.110 4.470 -0.037 0.000 0.293 217 S C -0.936 173.852 174.600 0.313 0.000 1.092 217 S CA -0.470 57.963 58.200 0.388 0.000 0.980 217 S CB 1.408 64.892 63.200 0.474 0.000 1.048 217 S HN 0.497 nan 8.310 nan 0.000 0.483 218 E N 0.910 121.224 120.200 0.190 0.000 2.416 218 E HA 0.766 5.094 4.350 -0.037 0.000 0.273 218 E C -1.337 175.200 176.600 -0.106 0.000 0.935 218 E CA -1.191 55.233 56.400 0.040 0.000 0.784 218 E CB 2.194 31.976 29.700 0.137 0.000 1.301 218 E HN 0.697 nan 8.360 nan 0.000 0.454 219 A N 1.564 124.098 122.820 -0.477 0.000 2.455 219 A HA 0.737 5.035 4.320 -0.037 0.000 0.300 219 A C -1.941 175.197 177.584 -0.743 0.000 1.040 219 A CA -0.472 51.336 52.037 -0.382 0.000 0.697 219 A CB 0.804 19.662 19.000 -0.237 0.000 1.265 219 A HN 0.523 nan 8.150 nan 0.000 0.407 220 Y N 0.006 120.354 120.300 0.080 0.000 2.597 220 Y HA 0.543 5.074 4.550 -0.032 0.000 0.340 220 Y C -2.708 173.135 175.900 -0.095 0.000 1.097 220 Y CA -2.409 55.672 58.100 -0.031 0.000 1.037 220 Y CB 1.812 40.142 38.460 -0.218 0.000 1.305 220 Y HN 0.429 nan 8.280 nan 0.000 0.463 221 P HA 0.100 nan 4.420 nan 0.000 0.271 221 P C 0.562 177.800 177.300 -0.104 0.000 1.220 221 P CA 0.507 63.381 63.100 -0.376 0.000 0.768 221 P CB 0.837 32.238 31.700 -0.497 0.000 0.848 222 T N 2.520 116.993 114.554 -0.135 0.000 2.515 222 T HA -0.276 4.052 4.350 -0.037 0.000 0.246 222 T C 1.136 175.657 174.700 -0.297 0.000 1.268 222 T CA 2.030 63.955 62.100 -0.292 0.000 1.136 222 T CB -1.151 67.347 68.868 -0.616 0.000 0.847 222 T HN 0.377 nan 8.240 nan 0.000 0.442 223 F N 1.123 121.157 119.950 0.141 0.000 2.710 223 F HA 0.184 4.692 4.527 -0.032 0.000 0.298 223 F C 2.422 178.346 175.800 0.207 0.000 1.137 223 F CA -0.010 58.091 58.000 0.169 0.000 1.444 223 F CB -0.439 38.712 39.000 0.251 0.000 1.111 223 F HN 0.077 nan 8.300 nan 0.000 0.580 224 E N 0.295 120.663 120.200 0.279 0.000 2.204 224 E HA -0.153 4.175 4.350 -0.037 0.000 0.195 224 E C 2.594 179.398 176.600 0.339 0.000 0.990 224 E CA 0.598 57.172 56.400 0.291 0.000 0.821 224 E CB -0.615 29.144 29.700 0.099 0.000 0.750 224 E HN 0.282 nan 8.360 nan 0.000 0.477 225 V N 1.246 121.272 119.914 0.186 0.000 2.568 225 V HA -0.266 3.832 4.120 -0.037 0.000 0.253 225 V C 2.090 178.313 176.094 0.215 0.000 1.072 225 V CA 1.606 64.002 62.300 0.160 0.000 1.084 225 V CB -0.262 31.710 31.823 0.249 0.000 0.676 225 V HN 0.205 nan 8.190 nan 0.000 0.469 226 R N -0.983 119.595 120.500 0.129 0.000 2.189 226 R HA -0.031 4.287 4.340 -0.037 0.000 0.223 226 R C 0.780 176.957 176.300 -0.206 0.000 1.092 226 R CA 0.585 56.623 56.100 -0.103 0.000 0.989 226 R CB -0.255 29.913 30.300 -0.220 0.000 0.876 226 R HN 0.641 nan 8.270 nan 0.000 0.457 227 H N 0.117 119.207 119.070 0.034 0.000 2.970 227 H HA 0.112 4.645 4.556 -0.037 0.000 0.226 227 H C 1.185 176.314 175.328 -0.332 0.000 1.909 227 H CA 0.694 56.695 56.048 -0.078 0.000 1.388 227 H CB 0.317 30.083 29.762 0.007 0.000 1.773 227 H HN 0.492 nan 8.280 nan 0.000 0.559 228 G N 1.233 109.895 108.800 -0.230 0.000 2.579 228 G HA2 -0.383 3.556 3.960 -0.037 0.000 0.222 228 G HA3 -0.383 3.556 3.960 -0.037 0.000 0.222 228 G C 0.995 175.734 174.900 -0.268 0.000 1.201 228 G CA 0.375 45.291 45.100 -0.308 0.000 0.710 228 G HN 0.448 nan 8.290 nan 0.000 0.516 229 F N 2.589 122.487 119.950 -0.087 0.000 2.154 229 F HA -0.040 4.467 4.527 -0.033 0.000 0.301 229 F C 2.703 178.505 175.800 0.004 0.000 1.087 229 F CA 2.112 60.038 58.000 -0.124 0.000 1.274 229 F CB -0.382 38.258 39.000 -0.600 0.000 1.009 229 F HN 0.533 nan 8.300 nan 0.000 0.485 230 K N 0.948 121.454 120.400 0.177 0.000 2.442 230 K HA 0.036 4.334 4.320 -0.037 0.000 0.198 230 K C 1.962 178.642 176.600 0.134 0.000 1.044 230 K CA 1.004 57.413 56.287 0.203 0.000 0.948 230 K CB -0.643 31.860 32.500 0.005 0.000 0.762 230 K HN 0.185 nan 8.250 nan 0.000 0.472 231 A N 2.094 124.963 122.820 0.080 0.000 2.024 231 A HA -0.102 4.196 4.320 -0.037 0.000 0.220 231 A C 1.946 179.595 177.584 0.109 0.000 1.164 231 A CA 1.387 53.463 52.037 0.065 0.000 0.643 231 A CB -0.630 18.393 19.000 0.040 0.000 0.806 231 A HN 0.566 nan 8.150 nan 0.000 0.451 232 I N -3.069 117.595 120.570 0.157 0.000 3.810 232 I HA 0.497 4.645 4.170 -0.037 0.000 0.322 232 I C 0.661 176.786 176.117 0.014 0.000 1.288 232 I CA -0.519 60.866 61.300 0.143 0.000 1.143 232 I CB -0.572 37.604 38.000 0.294 0.000 1.012 232 I HN 0.133 nan 8.210 nan 0.000 0.423 233 A N 1.489 124.359 122.820 0.084 0.000 2.271 233 A HA 0.730 5.028 4.320 -0.037 0.000 0.317 233 A C -0.482 177.159 177.584 0.095 0.000 1.245 233 A CA -0.301 51.782 52.037 0.077 0.000 0.857 233 A CB 0.383 19.529 19.000 0.243 0.000 1.175 233 A HN 0.502 nan 8.150 nan 0.000 0.512 234 D N 0.746 121.180 120.400 0.057 0.000 3.225 234 D HA 0.179 4.797 4.640 -0.037 0.000 0.294 234 D C 0.928 177.287 176.300 0.098 0.000 1.306 234 D CA 0.098 54.142 54.000 0.074 0.000 1.019 234 D CB -0.106 40.729 40.800 0.058 0.000 1.344 234 D HN 0.302 nan 8.370 nan 0.000 0.615 235 E N 0.377 120.637 120.200 0.101 0.000 2.401 235 E HA -0.176 4.152 4.350 -0.037 0.000 0.199 235 E C 0.578 177.331 176.600 0.255 0.000 1.023 235 E CA 0.919 57.408 56.400 0.148 0.000 0.859 235 E CB -0.254 29.513 29.700 0.111 0.000 0.780 235 E HN 0.491 nan 8.360 nan 0.000 0.523 236 K N 0.632 121.132 120.400 0.166 0.000 2.387 236 K HA 0.143 4.441 4.320 -0.037 0.000 0.198 236 K C -0.091 176.572 176.600 0.106 0.000 1.022 236 K CA 0.128 56.488 56.287 0.123 0.000 1.128 236 K CB 0.725 33.246 32.500 0.035 0.000 0.853 236 K HN -0.024 nan 8.250 nan 0.000 0.523 237 T N 1.403 116.062 114.554 0.174 0.000 2.859 237 T HA 0.359 4.687 4.350 -0.037 0.000 0.281 237 T C -1.033 173.777 174.700 0.184 0.000 1.005 237 T CA -0.677 61.462 62.100 0.066 0.000 1.025 237 T CB 1.624 70.458 68.868 -0.056 0.000 0.977 237 T HN -0.067 nan 8.240 nan 0.000 0.458 238 L N 3.959 125.159 121.223 -0.039 0.000 2.313 238 L HA 0.686 5.004 4.340 -0.037 0.000 0.283 238 L C -1.045 175.597 176.870 -0.379 0.000 1.013 238 L CA -0.531 54.217 54.840 -0.152 0.000 0.816 238 L CB 1.252 42.931 42.059 -0.634 0.000 1.236 238 L HN 0.437 nan 8.230 nan 0.000 0.419 239 V N 5.942 125.641 119.914 -0.359 0.000 2.398 239 V HA 0.466 4.564 4.120 -0.037 0.000 0.286 239 V C -0.404 175.458 176.094 -0.387 0.000 1.026 239 V CA -0.659 61.343 62.300 -0.496 0.000 0.868 239 V CB 1.752 33.134 31.823 -0.735 0.000 0.982 239 V HN 0.517 nan 8.190 nan 0.000 0.443 240 V N 6.494 126.152 119.914 -0.427 0.000 2.313 240 V HA 0.373 4.471 4.120 -0.037 0.000 0.278 240 V C -0.313 175.713 176.094 -0.114 0.000 1.017 240 V CA -0.483 61.660 62.300 -0.262 0.000 0.823 240 V CB 1.355 32.974 31.823 -0.340 0.000 1.010 240 V HN 0.655 nan 8.190 nan 0.000 0.443 241 L N 7.046 128.234 121.223 -0.059 0.000 2.257 241 L HA 0.625 4.943 4.340 -0.037 0.000 0.290 241 L C -0.221 176.672 176.870 0.039 0.000 1.044 241 L CA 0.155 54.990 54.840 -0.009 0.000 0.810 241 L CB 1.112 43.174 42.059 0.005 0.000 1.193 241 L HN 0.597 nan 8.230 nan 0.000 0.425 242 M N 6.440 126.068 119.600 0.047 0.000 2.149 242 M HA 0.564 5.022 4.480 -0.037 0.000 0.342 242 M C -1.120 175.171 176.300 -0.015 0.000 1.068 242 M CA -0.638 54.714 55.300 0.086 0.000 0.991 242 M CB 1.848 34.467 32.600 0.031 0.000 1.596 242 M HN 0.468 nan 8.290 nan 0.000 0.439 243 V N 3.458 123.388 119.914 0.026 0.000 2.817 243 V HA 0.224 4.322 4.120 -0.037 0.000 0.303 243 V C 0.167 176.272 176.094 0.019 0.000 1.151 243 V CA -0.236 62.023 62.300 -0.068 0.000 0.929 243 V CB 2.174 33.824 31.823 -0.289 0.000 1.030 243 V HN 1.023 nan 8.190 nan 0.000 0.427 244 E N 3.861 124.072 120.200 0.019 0.000 2.016 244 E HA 0.031 4.359 4.350 -0.037 0.000 0.190 244 E C 0.140 176.770 176.600 0.050 0.000 0.985 244 E CA 1.079 57.527 56.400 0.079 0.000 0.802 244 E CB 0.273 30.012 29.700 0.065 0.000 0.762 244 E HN 0.802 nan 8.360 nan 0.000 0.448 245 E N 1.987 122.210 120.200 0.040 0.000 2.437 245 E HA 0.261 4.589 4.350 -0.037 0.000 0.238 245 E C -2.442 174.206 176.600 0.079 0.000 0.969 245 E CA -1.904 54.534 56.400 0.064 0.000 0.759 245 E CB 1.764 31.519 29.700 0.092 0.000 1.283 245 E HN 0.243 nan 8.360 nan 0.000 0.416 246 P HA 0.149 nan 4.420 nan 0.000 0.274 246 P C -0.783 176.706 177.300 0.315 0.000 1.231 246 P CA -0.174 62.866 63.100 -0.101 0.000 0.790 246 P CB 0.566 32.147 31.700 -0.197 0.000 0.951 247 F N -1.798 118.419 119.950 0.446 0.000 2.814 247 F HA 0.524 5.029 4.527 -0.037 0.000 0.353 247 F C 1.855 177.842 175.800 0.311 0.000 1.177 247 F CA -1.252 56.916 58.000 0.280 0.000 1.036 247 F CB 0.097 39.197 39.000 0.167 0.000 1.455 247 F HN 0.377 nan 8.300 nan 0.000 0.520 248 E N 0.034 120.482 120.200 0.413 0.000 2.114 248 E HA -0.234 4.094 4.350 -0.037 0.000 0.199 248 E C 1.456 178.178 176.600 0.203 0.000 1.008 248 E CA 2.784 59.356 56.400 0.287 0.000 0.810 248 E CB -0.240 29.669 29.700 0.347 0.000 0.739 248 E HN 0.644 nan 8.360 nan 0.000 0.456 249 W N 0.334 121.441 121.300 -0.320 0.000 2.350 249 W HA -0.115 4.522 4.660 -0.038 0.000 0.289 249 W C 2.180 178.531 176.519 -0.280 0.000 1.215 249 W CA 1.551 58.623 57.345 -0.455 0.000 1.236 249 W CB -0.958 27.954 29.460 -0.914 0.000 1.130 249 W HN 0.385 nan 8.180 nan 0.000 0.541 250 H N -1.284 117.773 119.070 -0.022 0.000 2.389 250 H HA -0.119 4.416 4.556 -0.036 0.000 0.299 250 H C 1.996 177.364 175.328 0.065 0.000 1.081 250 H CA 1.960 58.050 56.048 0.070 0.000 1.345 250 H CB -0.273 29.471 29.762 -0.029 0.000 1.393 250 H HN 0.182 nan 8.280 nan 0.000 0.520 251 E N 1.234 121.528 120.200 0.156 0.000 2.077 251 E HA -0.186 4.142 4.350 -0.037 0.000 0.193 251 E C 1.701 178.339 176.600 0.064 0.000 0.989 251 E CA 1.033 57.494 56.400 0.102 0.000 0.800 251 E CB 0.143 29.895 29.700 0.086 0.000 0.746 251 E HN 0.407 nan 8.360 nan 0.000 0.452 252 K N 0.188 120.610 120.400 0.038 0.000 2.057 252 K HA -0.173 4.125 4.320 -0.037 0.000 0.207 252 K C 2.242 178.827 176.600 -0.026 0.000 1.049 252 K CA 1.045 57.316 56.287 -0.026 0.000 0.931 252 K CB -0.184 32.253 32.500 -0.105 0.000 0.714 252 K HN 0.126 nan 8.250 nan 0.000 0.440 253 L N 0.925 122.171 121.223 0.038 0.000 2.046 253 L HA -0.155 4.163 4.340 -0.037 0.000 0.208 253 L C 2.038 178.995 176.870 0.145 0.000 1.077 253 L CA 1.389 56.272 54.840 0.072 0.000 0.747 253 L CB -0.250 41.931 42.059 0.204 0.000 0.896 253 L HN -0.093 nan 8.230 nan 0.000 0.432 254 V N -0.247 119.762 119.914 0.159 0.000 2.295 254 V HA -0.329 3.769 4.120 -0.037 0.000 0.246 254 V C 2.540 178.699 176.094 0.108 0.000 1.049 254 V CA 2.132 64.529 62.300 0.161 0.000 1.024 254 V CB -0.657 31.224 31.823 0.096 0.000 0.648 254 V HN 0.465 nan 8.190 nan 0.000 0.447 255 K N -0.224 120.203 120.400 0.044 0.000 2.097 255 K HA -0.237 4.061 4.320 -0.037 0.000 0.206 255 K C 2.191 178.776 176.600 -0.024 0.000 1.049 255 K CA 1.673 57.962 56.287 0.004 0.000 0.933 255 K CB -0.171 32.321 32.500 -0.014 0.000 0.717 255 K HN 0.570 nan 8.250 nan 0.000 0.442 256 E N 0.390 120.546 120.200 -0.073 0.000 2.077 256 E HA -0.188 4.140 4.350 -0.037 0.000 0.193 256 E C 1.644 178.130 176.600 -0.190 0.000 0.989 256 E CA 1.199 57.491 56.400 -0.181 0.000 0.800 256 E CB -0.035 29.482 29.700 -0.304 0.000 0.746 256 E HN 0.180 nan 8.360 nan 0.000 0.452 257 F N 1.127 121.055 119.950 -0.037 0.000 2.186 257 F HA -0.042 4.466 4.527 -0.032 0.000 0.299 257 F C 2.215 177.989 175.800 -0.044 0.000 1.090 257 F CA 1.141 59.119 58.000 -0.037 0.000 1.307 257 F CB -0.092 38.887 39.000 -0.036 0.000 1.019 257 F HN -0.062 nan 8.300 nan 0.000 0.489 258 K N -0.202 120.271 120.400 0.122 0.000 2.148 258 K HA -0.140 4.158 4.320 -0.037 0.000 0.204 258 K C 1.620 178.225 176.600 0.009 0.000 1.050 258 K CA 1.128 57.436 56.287 0.035 0.000 0.942 258 K CB -0.264 32.233 32.500 -0.005 0.000 0.724 258 K HN 0.156 nan 8.250 nan 0.000 0.446 259 N N 1.343 120.039 118.700 -0.007 0.000 2.381 259 N HA -0.121 4.597 4.740 -0.037 0.000 0.182 259 N C 1.261 176.762 175.510 -0.016 0.000 1.025 259 N CA 1.012 54.047 53.050 -0.025 0.000 0.888 259 N CB 0.088 38.544 38.487 -0.052 0.000 0.965 259 N HN 0.330 nan 8.380 nan 0.000 0.438 260 Q N -1.013 118.789 119.800 0.003 0.000 2.451 260 Q HA 0.181 4.499 4.340 -0.037 0.000 0.206 260 Q C 0.798 176.825 176.000 0.044 0.000 0.947 260 Q CA 0.496 56.312 55.803 0.022 0.000 0.937 260 Q CB 0.521 29.285 28.738 0.042 0.000 1.025 260 Q HN 0.425 nan 8.270 nan 0.000 0.511 261 G N 0.255 109.078 108.800 0.039 0.000 2.218 261 G HA2 -0.244 3.694 3.960 -0.037 0.000 0.216 261 G HA3 -0.244 3.694 3.960 -0.037 0.000 0.216 261 G C 0.281 175.205 174.900 0.040 0.000 0.994 261 G CA -0.175 44.945 45.100 0.033 0.000 0.637 261 G HN 0.499 nan 8.290 nan 0.000 0.505 262 A N 0.345 123.206 122.820 0.069 0.000 2.366 262 A HA 0.657 4.955 4.320 -0.037 0.000 0.249 262 A C 0.514 178.069 177.584 -0.048 0.000 1.084 262 A CA 0.426 52.500 52.037 0.060 0.000 0.794 262 A CB 0.407 19.459 19.000 0.086 0.000 1.034 262 A HN 0.376 nan 8.150 nan 0.000 0.491 263 K N 0.086 120.406 120.400 -0.133 0.000 2.123 263 K HA 0.594 4.892 4.320 -0.037 0.000 0.259 263 K C -1.319 175.187 176.600 -0.157 0.000 0.960 263 K CA -0.544 55.573 56.287 -0.283 0.000 0.872 263 K CB 1.872 33.973 32.500 -0.665 0.000 1.079 263 K HN 0.382 nan 8.250 nan 0.000 0.440 264 V N 3.399 123.218 119.914 -0.158 0.000 2.531 264 V HA 0.288 4.386 4.120 -0.037 0.000 0.301 264 V C -1.023 175.050 176.094 -0.036 0.000 1.034 264 V CA -1.011 61.226 62.300 -0.104 0.000 0.865 264 V CB 1.540 33.321 31.823 -0.070 0.000 0.995 264 V HN 0.532 nan 8.190 nan 0.000 0.424 265 L N 6.578 127.802 121.223 0.002 0.000 2.287 265 L HA 0.741 5.059 4.340 -0.037 0.000 0.287 265 L C -0.613 176.271 176.870 0.022 0.000 1.022 265 L CA 0.047 54.938 54.840 0.085 0.000 0.814 265 L CB 1.681 43.779 42.059 0.066 0.000 1.217 265 L HN 0.424 nan 8.230 nan 0.000 0.420 266 V N 6.977 126.916 119.914 0.042 0.000 2.370 266 V HA 0.466 4.564 4.120 -0.037 0.000 0.283 266 V C 0.083 176.184 176.094 0.011 0.000 1.023 266 V CA -0.338 61.976 62.300 0.022 0.000 0.857 266 V CB 1.493 33.327 31.823 0.017 0.000 0.985 266 V HN 0.639 nan 8.190 nan 0.000 0.443 267 I N 4.529 125.114 120.570 0.026 0.000 2.355 267 I HA 0.618 4.766 4.170 -0.037 0.000 0.288 267 I C 0.092 176.250 176.117 0.067 0.000 0.999 267 I CA 0.212 61.498 61.300 -0.025 0.000 1.163 267 I CB 1.649 39.658 38.000 0.015 0.000 1.316 267 I HN 0.663 nan 8.210 nan 0.000 0.454 268 S N 3.894 119.570 115.700 -0.039 0.000 2.656 268 S HA 0.410 4.858 4.470 -0.037 0.000 0.273 268 S C -0.348 174.246 174.600 -0.010 0.000 1.168 268 S CA -0.735 57.497 58.200 0.054 0.000 0.817 268 S CB 1.522 64.734 63.200 0.020 0.000 1.146 268 S HN 0.664 nan 8.310 nan 0.000 0.475 269 N N 0.962 119.700 118.700 0.063 0.000 2.251 269 N HA 0.255 4.973 4.740 -0.037 0.000 0.217 269 N C -0.690 174.835 175.510 0.026 0.000 1.124 269 N CA -0.114 52.957 53.050 0.035 0.000 0.843 269 N CB 0.993 39.529 38.487 0.082 0.000 1.024 269 N HN 0.340 nan 8.380 nan 0.000 0.501 270 S N 0.340 116.051 115.700 0.017 0.000 2.542 270 S HA 0.434 4.882 4.470 -0.037 0.000 0.293 270 S C -2.196 172.410 174.600 0.010 0.000 1.089 270 S CA -1.778 56.433 58.200 0.018 0.000 0.961 270 S CB 1.331 64.544 63.200 0.022 0.000 1.062 270 S HN -0.073 nan 8.310 nan 0.000 0.483 271 P HA 0.079 nan 4.420 nan 0.000 0.249 271 P C 0.014 177.324 177.300 0.016 0.000 1.229 271 P CA 0.052 63.159 63.100 0.012 0.000 0.788 271 P CB -0.044 31.664 31.700 0.013 0.000 1.072 272 Q N 1.424 121.237 119.800 0.021 0.000 2.311 272 Q HA 0.044 4.362 4.340 -0.037 0.000 0.272 272 Q C -0.408 175.606 176.000 0.023 0.000 1.012 272 Q CA -0.103 55.717 55.803 0.027 0.000 0.891 272 Q CB 0.206 28.968 28.738 0.039 0.000 1.201 272 Q HN -0.101 nan 8.270 nan 0.000 0.391 273 D N 4.213 124.627 120.400 0.023 0.000 2.365 273 D HA 0.094 4.712 4.640 -0.037 0.000 0.237 273 D C 0.204 176.520 176.300 0.026 0.000 1.190 273 D CA 0.015 54.027 54.000 0.019 0.000 0.867 273 D CB 0.541 41.349 40.800 0.014 0.000 1.050 273 D HN 0.598 nan 8.370 nan 0.000 0.491 274 L N 2.985 124.225 121.223 0.028 0.000 2.592 274 L HA 0.306 4.625 4.340 -0.037 0.000 0.227 274 L C 1.619 178.506 176.870 0.028 0.000 1.127 274 L CA 0.220 55.085 54.840 0.041 0.000 0.884 274 L CB -0.040 42.052 42.059 0.055 0.000 1.065 274 L HN 0.736 nan 8.230 nan 0.000 0.457 275 G N -0.014 108.791 108.800 0.008 0.000 2.163 275 G HA2 -0.205 3.733 3.960 -0.037 0.000 0.213 275 G HA3 -0.205 3.733 3.960 -0.037 0.000 0.213 275 G C 0.294 175.174 174.900 -0.033 0.000 0.991 275 G CA -0.029 45.065 45.100 -0.010 0.000 0.653 275 G HN 0.410 nan 8.290 nan 0.000 0.518 276 Q N 0.696 120.479 119.800 -0.028 0.000 2.432 276 Q HA 0.234 4.552 4.340 -0.037 0.000 0.264 276 Q C 0.202 176.124 176.000 -0.130 0.000 1.035 276 Q CA 0.605 56.373 55.803 -0.058 0.000 0.908 276 Q CB 1.016 29.744 28.738 -0.018 0.000 1.280 276 Q HN 0.315 nan 8.270 nan 0.000 0.455 277 D N 0.230 120.478 120.400 -0.254 0.000 2.183 277 D HA 0.007 4.625 4.640 -0.037 0.000 0.205 277 D C -0.205 175.718 176.300 -0.628 0.000 0.962 277 D CA 1.244 54.925 54.000 -0.532 0.000 0.849 277 D CB 0.234 40.535 40.800 -0.832 0.000 0.978 277 D HN 0.445 nan 8.370 nan 0.000 0.488 278 Y N -0.137 120.167 120.300 0.008 0.000 2.499 278 Y HA 0.407 4.938 4.550 -0.032 0.000 0.347 278 Y C -0.216 175.763 175.900 0.132 0.000 0.987 278 Y CA -1.000 57.167 58.100 0.111 0.000 1.044 278 Y CB 2.272 40.751 38.460 0.032 0.000 1.245 278 Y HN -0.386 nan 8.280 nan 0.000 0.461 279 S N 3.177 119.101 115.700 0.374 0.000 2.571 279 S HA 0.696 5.144 4.470 -0.037 0.000 0.284 279 S C -1.105 173.503 174.600 0.014 0.000 1.128 279 S CA -0.638 57.645 58.200 0.139 0.000 0.970 279 S CB 1.076 64.316 63.200 0.066 0.000 1.039 279 S HN 0.485 nan 8.310 nan 0.000 0.485 280 I N 2.566 123.065 120.570 -0.119 0.000 2.468 280 I HA 0.309 4.457 4.170 -0.037 0.000 0.284 280 I C -0.496 175.399 176.117 -0.369 0.000 1.038 280 I CA -0.355 60.665 61.300 -0.466 0.000 1.083 280 I CB 1.765 39.377 38.000 -0.646 0.000 1.223 280 I HN 0.535 nan 8.210 nan 0.000 0.443 281 E N 7.037 127.108 120.200 -0.216 0.000 2.156 281 E HA 0.586 4.914 4.350 -0.037 0.000 0.279 281 E C -1.036 175.512 176.600 -0.085 0.000 0.965 281 E CA -0.542 55.797 56.400 -0.101 0.000 0.789 281 E CB 2.066 31.765 29.700 -0.001 0.000 1.098 281 E HN 0.430 nan 8.360 nan 0.000 0.397 282 L N 3.968 125.093 121.223 -0.162 0.000 2.322 282 L HA 0.505 4.823 4.340 -0.037 0.000 0.269 282 L C -2.284 174.548 176.870 -0.063 0.000 1.012 282 L CA -2.610 52.142 54.840 -0.146 0.000 0.815 282 L CB 1.254 43.097 42.059 -0.360 0.000 1.295 282 L HN 0.278 nan 8.230 nan 0.000 0.438 283 P HA 0.096 nan 4.420 nan 0.000 0.267 283 P C -0.900 176.411 177.300 0.018 0.000 1.205 283 P CA -0.203 62.897 63.100 0.001 0.000 0.765 283 P CB 0.460 32.162 31.700 0.004 0.000 0.828 284 R N 3.627 124.147 120.500 0.033 0.000 2.389 284 R HA 0.408 4.726 4.340 -0.037 0.000 0.295 284 R C -0.390 175.946 176.300 0.060 0.000 1.075 284 R CA -0.156 55.978 56.100 0.058 0.000 1.005 284 R CB 0.041 30.373 30.300 0.054 0.000 0.987 284 R HN 0.472 nan 8.270 nan 0.000 0.452 285 L N 1.181 122.452 121.223 0.080 0.000 2.211 285 L HA 0.409 4.727 4.340 -0.037 0.000 0.259 285 L C 0.187 177.110 176.870 0.088 0.000 1.031 285 L CA -1.159 53.729 54.840 0.080 0.000 0.877 285 L CB 1.461 43.574 42.059 0.090 0.000 1.457 285 L HN 0.566 nan 8.230 nan 0.000 0.466 286 S N -0.058 115.698 115.700 0.093 0.000 2.558 286 S HA -0.064 4.384 4.470 -0.037 0.000 0.291 286 S C 1.087 175.751 174.600 0.107 0.000 1.306 286 S CA 0.083 58.341 58.200 0.098 0.000 1.056 286 S CB 0.439 63.704 63.200 0.108 0.000 0.836 286 S HN 0.647 nan 8.310 nan 0.000 0.504 287 K N 2.353 122.808 120.400 0.091 0.000 2.089 287 K HA -0.225 4.073 4.320 -0.037 0.000 0.210 287 K C 1.427 178.081 176.600 0.090 0.000 1.048 287 K CA 2.368 58.700 56.287 0.076 0.000 0.926 287 K CB -0.298 32.230 32.500 0.047 0.000 0.714 287 K HN 0.873 nan 8.250 nan 0.000 0.448 288 D N -0.371 120.095 120.400 0.110 0.000 2.183 288 D HA -0.127 4.491 4.640 -0.037 0.000 0.203 288 D C 1.494 177.952 176.300 0.263 0.000 0.969 288 D CA 1.342 55.435 54.000 0.156 0.000 0.842 288 D CB -0.256 40.656 40.800 0.187 0.000 0.957 288 D HN 0.273 nan 8.370 nan 0.000 0.484 289 A N -0.054 122.904 122.820 0.230 0.000 2.195 289 A HA 0.041 4.339 4.320 -0.037 0.000 0.210 289 A C 1.928 179.657 177.584 0.242 0.000 1.165 289 A CA 0.575 52.781 52.037 0.282 0.000 0.806 289 A CB -0.800 18.338 19.000 0.229 0.000 0.847 289 A HN 0.194 nan 8.150 nan 0.000 0.482 290 N N 0.818 119.630 118.700 0.187 0.000 2.192 290 N HA -0.114 4.604 4.740 -0.037 0.000 0.188 290 N C -1.274 174.374 175.510 0.231 0.000 1.013 290 N CA 1.928 55.087 53.050 0.182 0.000 0.863 290 N CB -0.532 38.042 38.487 0.146 0.000 0.990 290 N HN 0.304 nan 8.380 nan 0.000 0.430 291 P HA 0.008 nan 4.420 nan 0.000 0.225 291 P C 1.152 178.571 177.300 0.199 0.000 1.156 291 P CA 0.654 63.797 63.100 0.071 0.000 0.787 291 P CB 0.120 31.753 31.700 -0.112 0.000 0.802 292 I N 0.416 121.113 120.570 0.210 0.000 2.113 292 I HA -0.225 3.923 4.170 -0.037 0.000 0.242 292 I C -0.583 175.621 176.117 0.145 0.000 1.064 292 I CA 2.128 63.543 61.300 0.192 0.000 1.320 292 I CB -1.900 36.220 38.000 0.200 0.000 1.028 292 I HN 0.033 nan 8.210 nan 0.000 0.406 293 P HA -0.151 nan 4.420 nan 0.000 0.225 293 P C 1.101 178.383 177.300 -0.029 0.000 1.148 293 P CA 1.307 64.418 63.100 0.019 0.000 0.779 293 P CB -0.095 31.579 31.700 -0.044 0.000 0.780 294 Y N -0.999 119.279 120.300 -0.037 0.000 2.314 294 Y HA -0.079 4.441 4.550 -0.050 0.000 0.293 294 Y C 2.188 178.033 175.900 -0.091 0.000 1.129 294 Y CA 0.849 58.909 58.100 -0.067 0.000 1.201 294 Y CB -1.109 37.305 38.460 -0.077 0.000 0.999 294 Y HN -0.128 nan 8.280 nan 0.000 0.541 295 L N 0.471 121.731 121.223 0.061 0.000 1.989 295 L HA -0.185 4.133 4.340 -0.037 0.000 0.211 295 L C -0.303 176.539 176.870 -0.047 0.000 1.071 295 L CA 1.349 56.158 54.840 -0.052 0.000 0.749 295 L CB -1.762 40.265 42.059 -0.053 0.000 0.890 295 L HN 0.152 nan 8.230 nan 0.000 0.431 296 P HA -0.169 nan 4.420 nan 0.000 0.220 296 P C 1.771 179.073 177.300 0.003 0.000 1.148 296 P CA 1.341 64.437 63.100 -0.006 0.000 0.803 296 P CB -0.046 31.659 31.700 0.008 0.000 0.782 297 I N 0.531 121.095 120.570 -0.009 0.000 2.142 297 I HA -0.155 3.993 4.170 -0.037 0.000 0.240 297 I C 2.668 178.802 176.117 0.028 0.000 1.078 297 I CA 1.552 62.851 61.300 -0.001 0.000 1.343 297 I CB -1.736 36.221 38.000 -0.071 0.000 1.046 297 I HN -0.070 nan 8.210 nan 0.000 0.405 298 V N -0.924 118.990 119.914 -0.001 0.000 2.626 298 V HA -0.205 3.893 4.120 -0.037 0.000 0.252 298 V C 2.205 178.282 176.094 -0.028 0.000 1.067 298 V CA 1.211 63.502 62.300 -0.016 0.000 1.081 298 V CB -1.111 30.598 31.823 -0.190 0.000 0.686 298 V HN 0.396 nan 8.190 nan 0.000 0.468 299 Q N 0.294 120.069 119.800 -0.042 0.000 2.079 299 Q HA 0.022 4.340 4.340 -0.037 0.000 0.200 299 Q C 2.321 178.353 176.000 0.054 0.000 0.974 299 Q CA 1.934 57.723 55.803 -0.024 0.000 0.840 299 Q CB -0.293 28.418 28.738 -0.046 0.000 0.898 299 Q HN 0.607 nan 8.270 nan 0.000 0.430 300 L N 0.128 121.401 121.223 0.084 0.000 2.093 300 L HA -0.186 4.132 4.340 -0.037 0.000 0.208 300 L C 2.309 179.348 176.870 0.281 0.000 1.085 300 L CA 0.456 55.410 54.840 0.190 0.000 0.755 300 L CB -0.353 41.833 42.059 0.212 0.000 0.904 300 L HN 0.268 nan 8.230 nan 0.000 0.435 301 L N -0.113 121.227 121.223 0.196 0.000 2.046 301 L HA -0.210 4.108 4.340 -0.037 0.000 0.208 301 L C 2.787 179.759 176.870 0.170 0.000 1.077 301 L CA 2.258 57.214 54.840 0.194 0.000 0.747 301 L CB -0.576 41.583 42.059 0.167 0.000 0.896 301 L HN 0.362 nan 8.230 nan 0.000 0.432 302 S N -1.816 113.961 115.700 0.128 0.000 2.383 302 S HA -0.267 4.181 4.470 -0.037 0.000 0.227 302 S C 2.102 176.709 174.600 0.011 0.000 1.026 302 S CA 1.142 59.379 58.200 0.061 0.000 0.981 302 S CB -1.284 61.941 63.200 0.041 0.000 0.818 302 S HN 0.589 nan 8.310 nan 0.000 0.472 303 Y N 1.461 121.718 120.300 -0.072 0.000 2.114 303 Y HA -0.125 4.406 4.550 -0.032 0.000 0.284 303 Y C 2.122 177.879 175.900 -0.238 0.000 1.143 303 Y CA 1.446 59.437 58.100 -0.182 0.000 1.135 303 Y CB -0.728 37.569 38.460 -0.272 0.000 0.980 303 Y HN 0.193 nan 8.280 nan 0.000 0.499 304 Y N 0.320 120.590 120.300 -0.051 0.000 2.293 304 Y HA -0.144 4.383 4.550 -0.038 0.000 0.291 304 Y C 2.462 178.229 175.900 -0.223 0.000 1.137 304 Y CA 1.798 59.809 58.100 -0.149 0.000 1.202 304 Y CB -0.466 38.000 38.460 0.011 0.000 0.990 304 Y HN 0.079 nan 8.280 nan 0.000 0.537 305 K N 0.623 120.976 120.400 -0.079 0.000 2.057 305 K HA -0.092 4.206 4.320 -0.037 0.000 0.206 305 K C 2.168 178.598 176.600 -0.282 0.000 1.050 305 K CA 1.317 57.462 56.287 -0.237 0.000 0.935 305 K CB -0.607 31.697 32.500 -0.328 0.000 0.715 305 K HN 0.167 nan 8.250 nan 0.000 0.439 306 A N 0.109 122.760 122.820 -0.282 0.000 1.883 306 A HA -0.125 4.173 4.320 -0.037 0.000 0.217 306 A C 2.323 179.734 177.584 -0.289 0.000 1.186 306 A CA 1.990 53.865 52.037 -0.269 0.000 0.624 306 A CB -0.905 17.932 19.000 -0.271 0.000 0.822 306 A HN 0.115 nan 8.150 nan 0.000 0.444 307 V N 1.098 120.765 119.914 -0.410 0.000 2.407 307 V HA -0.240 3.858 4.120 -0.037 0.000 0.248 307 V C 2.923 178.905 176.094 -0.187 0.000 1.055 307 V CA 2.321 64.421 62.300 -0.332 0.000 1.049 307 V CB -0.942 30.625 31.823 -0.426 0.000 0.662 307 V HN 0.832 nan 8.190 nan 0.000 0.455 308 S N 0.000 115.600 115.700 -0.167 0.000 2.474 308 S HA -0.127 4.321 4.470 -0.037 0.000 0.235 308 S C 1.752 176.274 174.600 -0.131 0.000 0.997 308 S CA 0.759 58.881 58.200 -0.129 0.000 0.949 308 S CB -0.235 62.877 63.200 -0.148 0.000 0.766 308 S HN 0.479 nan 8.310 nan 0.000 0.517 309 R N 0.642 121.056 120.500 -0.142 0.000 2.393 309 R HA 0.316 4.634 4.340 -0.037 0.000 0.244 309 R C 1.427 177.674 176.300 -0.089 0.000 0.920 309 R CA 0.393 56.430 56.100 -0.105 0.000 1.076 309 R CB -0.569 29.676 30.300 -0.092 0.000 1.119 309 R HN 0.598 nan 8.270 nan 0.000 0.524 310 G N 1.608 110.347 108.800 -0.101 0.000 2.198 310 G HA2 -0.269 3.669 3.960 -0.037 0.000 0.260 310 G HA3 -0.269 3.669 3.960 -0.037 0.000 0.260 310 G C -0.003 174.842 174.900 -0.091 0.000 1.025 310 G CA 0.242 45.289 45.100 -0.087 0.000 0.769 310 G HN 0.217 nan 8.290 nan 0.000 0.507 311 L N -0.437 120.718 121.223 -0.113 0.000 2.344 311 L HA 0.525 4.843 4.340 -0.037 0.000 0.272 311 L C 0.350 177.148 176.870 -0.120 0.000 1.035 311 L CA -1.256 53.520 54.840 -0.106 0.000 0.807 311 L CB 1.472 43.472 42.059 -0.099 0.000 1.237 311 L HN 0.119 nan 8.230 nan 0.000 0.442 312 N N 2.943 121.588 118.700 -0.092 0.000 2.527 312 N HA 0.232 4.950 4.740 -0.037 0.000 0.236 312 N C -1.747 173.728 175.510 -0.059 0.000 0.999 312 N CA -2.210 50.796 53.050 -0.074 0.000 0.935 312 N CB 1.191 39.647 38.487 -0.053 0.000 1.132 312 N HN 0.262 nan 8.380 nan 0.000 0.511 313 P HA -0.061 nan 4.420 nan 0.000 0.222 313 P C 0.079 177.387 177.300 0.013 0.000 1.147 313 P CA 0.857 63.948 63.100 -0.015 0.000 0.790 313 P CB 0.591 32.302 31.700 0.019 0.000 0.780 314 D N 0.037 120.446 120.400 0.015 0.000 2.178 314 D HA -0.066 4.552 4.640 -0.037 0.000 0.202 314 D C 0.261 176.562 176.300 0.003 0.000 0.974 314 D CA 1.215 55.223 54.000 0.014 0.000 0.841 314 D CB -0.477 40.330 40.800 0.012 0.000 0.953 314 D HN 0.252 nan 8.370 nan 0.000 0.478 315 N N -0.132 118.562 118.700 -0.010 0.000 2.725 315 N HA 0.243 4.961 4.740 -0.037 0.000 0.248 315 N C -2.765 172.725 175.510 -0.034 0.000 1.402 315 N CA -0.883 52.158 53.050 -0.015 0.000 0.766 315 N CB 2.073 40.550 38.487 -0.016 0.000 1.223 315 N HN -0.116 nan 8.380 nan 0.000 0.515 316 P HA 0.045 nan 4.420 nan 0.000 0.269 316 P C -0.256 176.989 177.300 -0.092 0.000 1.209 316 P CA -0.282 62.786 63.100 -0.054 0.000 0.776 316 P CB 0.552 32.242 31.700 -0.018 0.000 0.876 317 R N 2.050 122.429 120.500 -0.202 0.000 2.698 317 R HA 0.047 4.365 4.340 -0.037 0.000 0.266 317 R C -0.334 175.798 176.300 -0.280 0.000 1.026 317 R CA -0.102 55.759 56.100 -0.398 0.000 1.102 317 R CB -0.579 29.249 30.300 -0.787 0.000 0.978 317 R HN 0.368 nan 8.270 nan 0.000 0.436 318 F N -1.816 118.130 119.950 -0.006 0.000 2.732 318 F HA -0.275 4.230 4.527 -0.036 0.000 0.443 318 F C 0.034 175.824 175.800 -0.017 0.000 0.572 318 F CA 0.257 58.250 58.000 -0.013 0.000 1.050 318 F CB -1.710 37.285 39.000 -0.009 0.000 1.665 318 F HN 0.427 nan 8.300 nan 0.000 0.278 319 L N 1.587 122.893 121.223 0.138 0.000 2.334 319 L HA 0.437 4.755 4.340 -0.037 0.000 0.277 319 L C 0.463 177.359 176.870 0.043 0.000 1.075 319 L CA -0.471 54.417 54.840 0.079 0.000 0.804 319 L CB 0.919 43.013 42.059 0.059 0.000 1.174 319 L HN -0.115 nan 8.230 nan 0.000 0.438 320 D N 1.389 121.803 120.400 0.023 0.000 2.198 320 D HA 0.125 4.743 4.640 -0.037 0.000 0.247 320 D C 0.525 176.832 176.300 0.013 0.000 1.010 320 D CA -0.472 53.532 54.000 0.008 0.000 0.880 320 D CB 2.567 43.357 40.800 -0.017 0.000 1.209 320 D HN 0.417 nan 8.370 nan 0.000 0.451 321 K N 0.243 120.652 120.400 0.014 0.000 2.147 321 K HA -0.022 4.276 4.320 -0.037 0.000 0.205 321 K C 0.093 176.707 176.600 0.024 0.000 1.049 321 K CA 0.886 57.186 56.287 0.021 0.000 0.936 321 K CB 0.361 32.874 32.500 0.021 0.000 0.722 321 K HN 0.164 nan 8.250 nan 0.000 0.446 322 V N 1.465 121.389 119.914 0.016 0.000 2.531 322 V HA 0.210 4.308 4.120 -0.037 0.000 0.301 322 V C -0.809 175.285 176.094 0.000 0.000 1.034 322 V CA -1.040 61.272 62.300 0.020 0.000 0.865 322 V CB 1.850 33.688 31.823 0.025 0.000 0.995 322 V HN -0.195 nan 8.190 nan 0.000 0.424 323 V N 6.470 126.387 119.914 0.005 0.000 2.408 323 V HA 0.448 4.546 4.120 -0.037 0.000 0.267 323 V C 0.411 176.494 176.094 -0.017 0.000 1.047 323 V CA -0.184 62.095 62.300 -0.035 0.000 0.937 323 V CB 0.647 32.470 31.823 0.000 0.000 0.999 323 V HN 0.794 nan 8.190 nan 0.000 0.472 324 R N 2.870 123.311 120.500 -0.099 0.000 2.854 324 R HA 0.637 4.955 4.340 -0.037 0.000 0.271 324 R C -1.453 174.757 176.300 -0.149 0.000 0.996 324 R CA -0.600 55.488 56.100 -0.021 0.000 0.961 324 R CB 2.416 32.718 30.300 0.002 0.000 1.182 324 R HN 0.617 nan 8.270 nan 0.000 0.479 325 W N 0.000 121.318 121.300 0.029 0.000 2.388 325 W HA 0.000 4.637 4.660 -0.038 0.000 0.303 325 W CA 0.000 57.364 57.345 0.031 0.000 1.226 325 W CB 0.000 29.488 29.460 0.046 0.000 1.126 325 W HN 0.000 nan 8.180 nan 0.000 0.535