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 3hnz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRRVVVTGLG MLSPVGNTVE STWKALLAGQ SGISLIDHFD TSAYATKFAG DATA SEQUENCE LVKDFNCEDI ISRKEQRKMD AFIQYGIVAG VQAMQDSGLE ITEENATRIG DATA SEQUENCE AAIGSGIGGL GLIEENHTSL MNGGPRKISP FFVPSTIVNM VAGHLTIMYG DATA SEQUENCE LRGPSISIAT AATSGVHNIG HAARIIAYGD ADVMVAGGAE KASTPLGVGG DATA SEQUENCE FGAARALSTR NDNPQAASRP WDKERDGFVL GDGAGMLVLE EYEHAKKRGA DATA SEQUENCE KIYAELVGFG MSSDAYHMTS PPENGAGAAL AMANALRDAG IEASQIGYVN DATA SEQUENCE AHGTSTPAGD KAEAQAVKTI FGEAASRVLV SSTKSMTGHL LGAAGAVESI DATA SEQUENCE YSILALRDQA VPPTINLDNP DEGCDLDFVP HEARQVSGME YTLCNSFGFG DATA SEQUENCE GTNGSLIFKK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.621 176.600 0.036 0.000 0.988 2 K CA 0.000 56.297 56.287 0.016 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 R N 1.556 122.077 120.500 0.034 0.000 2.308 3 R HA 0.420 4.759 4.340 -0.001 0.000 0.305 3 R C 0.081 176.418 176.300 0.061 0.000 1.053 3 R CA -0.507 55.627 56.100 0.055 0.000 0.957 3 R CB 1.106 31.434 30.300 0.047 0.000 1.022 3 R HN 0.107 nan 8.270 nan 0.000 0.461 4 R N 1.457 122.010 120.500 0.088 0.000 2.428 4 R HA 0.391 4.730 4.340 -0.001 0.000 0.294 4 R C -0.643 175.685 176.300 0.045 0.000 1.000 4 R CA -0.763 55.370 56.100 0.056 0.000 0.960 4 R CB 1.356 31.686 30.300 0.049 0.000 1.076 4 R HN 0.244 nan 8.270 nan 0.000 0.475 5 V N 3.434 123.351 119.914 0.005 0.000 2.459 5 V HA 0.431 4.550 4.120 -0.001 0.000 0.295 5 V C 0.101 176.186 176.094 -0.016 0.000 1.029 5 V CA -0.737 61.566 62.300 0.005 0.000 0.874 5 V CB 1.432 33.252 31.823 -0.004 0.000 0.985 5 V HN 0.626 nan 8.190 nan 0.000 0.438 6 V N 2.676 122.591 119.914 0.001 0.000 3.046 6 V HA 0.791 4.911 4.120 -0.001 0.000 0.316 6 V C -0.475 175.648 176.094 0.048 0.000 1.104 6 V CA -0.914 61.384 62.300 -0.003 0.000 1.006 6 V CB 2.120 33.919 31.823 -0.040 0.000 1.058 6 V HN 0.464 nan 8.190 nan 0.000 0.440 7 V N 2.148 122.104 119.914 0.070 0.000 2.370 7 V HA 0.525 4.644 4.120 -0.001 0.000 0.279 7 V C 1.059 177.249 176.094 0.159 0.000 1.029 7 V CA 0.571 62.918 62.300 0.078 0.000 0.870 7 V CB 0.999 32.828 31.823 0.011 0.000 0.984 7 V HN 1.185 nan 8.190 nan 0.000 0.451 8 T N 0.106 114.744 114.554 0.140 0.000 3.200 8 T HA 0.553 4.902 4.350 -0.001 0.000 0.284 8 T C 0.321 175.143 174.700 0.203 0.000 1.009 8 T CA 0.229 62.434 62.100 0.175 0.000 0.907 8 T CB 0.148 69.080 68.868 0.108 0.000 1.120 8 T HN 1.099 nan 8.240 nan 0.000 0.534 9 G N 0.834 109.740 108.800 0.177 0.000 2.691 9 G HA2 0.561 4.520 3.960 -0.001 0.000 0.298 9 G HA3 0.561 4.520 3.960 -0.001 0.000 0.298 9 G C -1.829 173.014 174.900 -0.096 0.000 1.471 9 G CA -0.876 44.282 45.100 0.097 0.000 0.912 9 G HN 0.365 nan 8.290 nan 0.000 0.553 10 L N 0.298 121.437 121.223 -0.140 0.000 2.327 10 L HA 1.007 5.347 4.340 -0.001 0.000 0.258 10 L C 0.364 177.169 176.870 -0.108 0.000 1.024 10 L CA -1.047 53.656 54.840 -0.229 0.000 0.825 10 L CB 2.720 44.514 42.059 -0.442 0.000 1.386 10 L HN 1.033 nan 8.230 nan 0.000 0.417 11 G N 1.441 110.181 108.800 -0.100 0.000 2.633 11 G HA2 0.601 4.560 3.960 -0.001 0.000 0.299 11 G HA3 0.601 4.560 3.960 -0.001 0.000 0.299 11 G C -1.673 173.202 174.900 -0.042 0.000 1.501 11 G CA -0.433 44.641 45.100 -0.043 0.000 0.887 11 G HN 0.717 nan 8.290 nan 0.000 0.561 12 M N 1.133 120.727 119.600 -0.010 0.000 2.853 12 M HA 0.748 5.227 4.480 -0.001 0.000 0.273 12 M C -2.423 173.881 176.300 0.008 0.000 1.128 12 M CA -0.943 54.351 55.300 -0.009 0.000 0.814 12 M CB 1.753 34.344 32.600 -0.015 0.000 1.667 12 M HN 0.463 nan 8.290 nan 0.000 0.519 13 L N 2.712 123.921 121.223 -0.023 0.000 2.439 13 L HA 0.808 5.147 4.340 -0.001 0.000 0.270 13 L C -0.831 175.988 176.870 -0.084 0.000 0.972 13 L CA -0.461 54.340 54.840 -0.064 0.000 0.836 13 L CB 2.233 44.187 42.059 -0.175 0.000 1.255 13 L HN 1.000 nan 8.230 nan 0.000 0.404 14 S N 1.779 117.456 115.700 -0.039 0.000 2.651 14 S HA 0.619 5.088 4.470 -0.001 0.000 0.279 14 S C -2.586 172.010 174.600 -0.007 0.000 1.148 14 S CA -1.336 56.861 58.200 -0.004 0.000 0.837 14 S CB 2.272 65.524 63.200 0.087 0.000 1.138 14 S HN 0.292 nan 8.310 nan 0.000 0.478 15 P HA 0.022 nan 4.420 nan 0.000 0.228 15 P C 1.060 178.374 177.300 0.023 0.000 1.151 15 P CA 0.862 63.975 63.100 0.022 0.000 0.770 15 P CB -0.122 31.604 31.700 0.042 0.000 0.786 16 V N -5.331 114.599 119.914 0.026 0.000 3.276 16 V HA 0.699 4.819 4.120 -0.001 0.000 0.319 16 V C 0.366 176.473 176.094 0.021 0.000 1.427 16 V CA 0.269 62.578 62.300 0.015 0.000 1.102 16 V CB 0.045 31.865 31.823 -0.004 0.000 1.020 16 V HN 0.083 nan 8.190 nan 0.000 0.456 17 G N 0.435 109.253 108.800 0.030 0.000 2.404 17 G HA2 0.288 4.247 3.960 -0.001 0.000 0.298 17 G HA3 0.288 4.247 3.960 -0.001 0.000 0.298 17 G C -0.989 173.934 174.900 0.037 0.000 1.577 17 G CA -0.340 44.782 45.100 0.037 0.000 0.847 17 G HN 0.000 nan 8.290 nan 0.000 0.598 18 N N 0.103 118.827 118.700 0.040 0.000 2.238 18 N HA 0.238 4.977 4.740 -0.001 0.000 0.222 18 N C 0.517 176.055 175.510 0.047 0.000 1.133 18 N CA 0.585 53.662 53.050 0.045 0.000 0.854 18 N CB 1.181 39.703 38.487 0.059 0.000 1.041 18 N HN 0.918 nan 8.380 nan 0.000 0.510 19 T N -4.825 109.759 114.554 0.050 0.000 2.841 19 T HA 0.391 4.740 4.350 -0.001 0.000 0.296 19 T C 1.080 175.819 174.700 0.066 0.000 1.166 19 T CA -0.692 61.439 62.100 0.052 0.000 1.007 19 T CB 1.264 70.163 68.868 0.051 0.000 1.253 19 T HN -0.272 nan 8.240 nan 0.000 0.511 20 V N 1.174 121.121 119.914 0.055 0.000 2.270 20 V HA -0.104 4.015 4.120 -0.001 0.000 0.245 20 V C 2.800 178.966 176.094 0.119 0.000 1.043 20 V CA 1.847 64.181 62.300 0.058 0.000 1.014 20 V CB -0.765 31.050 31.823 -0.013 0.000 0.645 20 V HN 0.877 nan 8.190 nan 0.000 0.447 21 E N 0.912 121.179 120.200 0.112 0.000 2.085 21 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 21 E C 2.506 179.199 176.600 0.155 0.000 0.994 21 E CA 1.818 58.312 56.400 0.158 0.000 0.801 21 E CB -0.647 29.126 29.700 0.121 0.000 0.743 21 E HN 0.764 nan 8.360 nan 0.000 0.453 22 S N 0.292 116.053 115.700 0.103 0.000 2.383 22 S HA -0.108 4.361 4.470 -0.001 0.000 0.227 22 S C 2.160 176.805 174.600 0.075 0.000 1.026 22 S CA 1.615 59.857 58.200 0.071 0.000 0.981 22 S CB -0.680 62.550 63.200 0.050 0.000 0.818 22 S HN 0.129 nan 8.310 nan 0.000 0.472 23 T N 0.857 115.478 114.554 0.111 0.000 2.777 23 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 23 T C 1.301 176.081 174.700 0.134 0.000 1.040 23 T CA 1.172 63.344 62.100 0.120 0.000 1.141 23 T CB -0.513 68.461 68.868 0.177 0.000 0.868 23 T HN 0.642 nan 8.240 nan 0.000 0.444 24 W N 2.282 123.559 121.300 -0.039 0.000 2.379 24 W HA -0.151 4.508 4.660 -0.001 0.000 0.307 24 W C 2.404 178.872 176.519 -0.086 0.000 1.200 24 W CA 1.301 58.597 57.345 -0.082 0.000 1.297 24 W CB -0.121 29.326 29.460 -0.021 0.000 1.140 24 W HN 0.197 nan 8.180 nan 0.000 0.507 25 K N 0.812 121.191 120.400 -0.035 0.000 2.032 25 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 25 K C 2.150 178.636 176.600 -0.190 0.000 1.048 25 K CA 2.294 58.485 56.287 -0.159 0.000 0.927 25 K CB -0.639 31.835 32.500 -0.042 0.000 0.712 25 K HN 0.049 nan 8.250 nan 0.000 0.441 26 A N 0.975 123.725 122.820 -0.117 0.000 1.972 26 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 26 A C 2.129 179.611 177.584 -0.169 0.000 1.169 26 A CA 1.329 53.298 52.037 -0.114 0.000 0.635 26 A CB -0.525 18.439 19.000 -0.060 0.000 0.810 26 A HN 0.354 nan 8.150 nan 0.000 0.446 27 L N -1.004 120.077 121.223 -0.237 0.000 2.072 27 L HA -0.089 4.251 4.340 -0.001 0.000 0.205 27 L C 2.520 179.167 176.870 -0.371 0.000 1.079 27 L CA 0.865 55.527 54.840 -0.297 0.000 0.752 27 L CB -0.498 41.333 42.059 -0.380 0.000 0.906 27 L HN 0.353 nan 8.230 nan 0.000 0.436 28 L N -0.082 120.807 121.223 -0.556 0.000 2.131 28 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 28 L C 2.267 178.950 176.870 -0.312 0.000 1.092 28 L CA 0.867 55.378 54.840 -0.549 0.000 0.759 28 L CB -0.417 41.189 42.059 -0.754 0.000 0.903 28 L HN 0.220 nan 8.230 nan 0.000 0.435 29 A N -0.283 122.386 122.820 -0.251 0.000 2.291 29 A HA 0.293 4.612 4.320 -0.001 0.000 0.220 29 A C 1.626 179.138 177.584 -0.120 0.000 1.262 29 A CA 0.506 52.447 52.037 -0.159 0.000 0.867 29 A CB -0.871 18.052 19.000 -0.130 0.000 0.888 29 A HN 0.492 nan 8.150 nan 0.000 0.487 30 G N -0.552 108.169 108.800 -0.130 0.000 2.296 30 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.282 30 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.282 30 G C 0.183 175.042 174.900 -0.069 0.000 1.014 30 G CA 0.688 45.734 45.100 -0.089 0.000 0.812 30 G HN 0.698 nan 8.290 nan 0.000 0.508 31 Q N -0.060 119.692 119.800 -0.080 0.000 2.352 31 Q HA 0.449 4.788 4.340 -0.001 0.000 0.260 31 Q C 0.637 176.607 176.000 -0.049 0.000 0.976 31 Q CA 0.315 56.082 55.803 -0.060 0.000 0.881 31 Q CB 0.953 29.655 28.738 -0.061 0.000 1.235 31 Q HN 0.307 nan 8.270 nan 0.000 0.419 32 S N 0.436 116.114 115.700 -0.036 0.000 2.687 32 S HA 0.621 5.090 4.470 -0.001 0.000 0.283 32 S C 0.554 175.145 174.600 -0.015 0.000 1.170 32 S CA -0.087 58.096 58.200 -0.027 0.000 1.008 32 S CB 1.196 64.377 63.200 -0.031 0.000 1.026 32 S HN 0.762 nan 8.310 nan 0.000 0.541 33 G N 1.707 110.508 108.800 0.001 0.000 3.146 33 G HA2 0.208 4.167 3.960 -0.001 0.000 0.238 33 G HA3 0.208 4.167 3.960 -0.001 0.000 0.238 33 G C 0.093 175.013 174.900 0.032 0.000 1.022 33 G CA -0.204 44.905 45.100 0.015 0.000 0.880 33 G HN 0.583 nan 8.290 nan 0.000 0.533 34 I N 3.087 123.678 120.570 0.034 0.000 2.683 34 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 34 I C 0.388 176.528 176.117 0.039 0.000 1.175 34 I CA 0.083 61.423 61.300 0.067 0.000 1.429 34 I CB 0.005 38.050 38.000 0.075 0.000 1.371 34 I HN 0.153 nan 8.210 nan 0.000 0.569 35 S N 5.955 121.704 115.700 0.082 0.000 2.625 35 S HA 0.623 5.092 4.470 -0.001 0.000 0.271 35 S C -0.604 174.051 174.600 0.092 0.000 1.161 35 S CA -1.099 57.130 58.200 0.048 0.000 0.820 35 S CB 1.605 64.822 63.200 0.029 0.000 1.137 35 S HN 0.389 nan 8.310 nan 0.000 0.470 36 L N 1.206 122.453 121.223 0.040 0.000 2.456 36 L HA 0.335 4.675 4.340 -0.001 0.000 0.272 36 L C -0.312 176.519 176.870 -0.066 0.000 1.189 36 L CA -0.351 54.504 54.840 0.026 0.000 0.846 36 L CB 0.177 42.230 42.059 -0.010 0.000 1.111 36 L HN 0.587 nan 8.230 nan 0.000 0.475 37 I N 2.636 123.101 120.570 -0.175 0.000 2.416 37 I HA -0.004 4.165 4.170 -0.001 0.000 0.288 37 I C 0.415 176.277 176.117 -0.425 0.000 1.051 37 I CA 0.116 61.175 61.300 -0.401 0.000 1.375 37 I CB 1.137 38.721 38.000 -0.694 0.000 1.407 37 I HN 0.695 nan 8.210 nan 0.000 0.516 38 D N 3.118 123.296 120.400 -0.369 0.000 2.431 38 D HA -0.127 4.512 4.640 -0.001 0.000 0.227 38 D C 1.602 177.793 176.300 -0.181 0.000 1.030 38 D CA 0.403 54.271 54.000 -0.220 0.000 0.897 38 D CB -0.266 40.489 40.800 -0.076 0.000 1.058 38 D HN 0.644 nan 8.370 nan 0.000 0.500 39 H N 0.302 119.343 119.070 -0.048 0.000 2.568 39 H HA 0.088 4.643 4.556 -0.001 0.000 0.281 39 H C -0.399 175.039 175.328 0.184 0.000 1.028 39 H CA 0.376 56.463 56.048 0.066 0.000 1.199 39 H CB -0.757 29.076 29.762 0.118 0.000 1.352 39 H HN 0.330 nan 8.280 nan 0.000 0.605 40 F N -1.424 118.508 119.950 -0.030 0.000 2.725 40 F HA 0.308 4.834 4.527 -0.001 0.000 0.309 40 F C -1.510 174.270 175.800 -0.033 0.000 1.132 40 F CA -1.687 56.316 58.000 0.005 0.000 0.957 40 F CB 0.963 39.986 39.000 0.039 0.000 1.286 40 F HN -0.279 nan 8.300 nan 0.000 0.440 41 D N 2.184 122.762 120.400 0.297 0.000 2.356 41 D HA 0.131 4.770 4.640 -0.001 0.000 0.272 41 D C 1.134 177.622 176.300 0.314 0.000 1.337 41 D CA 0.873 55.001 54.000 0.213 0.000 0.970 41 D CB 0.975 41.906 40.800 0.218 0.000 1.092 41 D HN 0.773 nan 8.370 nan 0.000 0.516 42 T N -0.561 114.023 114.554 0.050 0.000 3.206 42 T HA 0.061 4.410 4.350 -0.001 0.000 0.253 42 T C 1.512 176.357 174.700 0.242 0.000 1.042 42 T CA -0.173 62.008 62.100 0.134 0.000 0.931 42 T CB 0.031 68.763 68.868 -0.226 0.000 1.029 42 T HN 0.104 nan 8.240 nan 0.000 0.564 43 S N 2.330 118.148 115.700 0.198 0.000 2.348 43 S HA -0.004 4.465 4.470 -0.001 0.000 0.221 43 S C 2.471 177.136 174.600 0.109 0.000 1.033 43 S CA 1.033 59.306 58.200 0.120 0.000 1.010 43 S CB -0.824 62.429 63.200 0.087 0.000 0.891 43 S HN 0.775 nan 8.310 nan 0.000 0.442 44 A N 0.237 123.115 122.820 0.097 0.000 2.119 44 A HA 0.144 4.464 4.320 -0.001 0.000 0.217 44 A C 0.263 177.755 177.584 -0.152 0.000 1.153 44 A CA 0.409 52.409 52.037 -0.063 0.000 0.692 44 A CB -0.560 18.339 19.000 -0.168 0.000 0.799 44 A HN 0.471 nan 8.150 nan 0.000 0.458 45 Y N -0.890 119.451 120.300 0.069 0.000 2.377 45 Y HA 0.344 4.894 4.550 -0.001 0.000 0.330 45 Y C 1.559 177.476 175.900 0.028 0.000 1.108 45 Y CA -0.036 58.103 58.100 0.066 0.000 1.308 45 Y CB 0.866 39.398 38.460 0.120 0.000 1.216 45 Y HN 0.155 nan 8.280 nan 0.000 0.518 46 A N 2.192 125.088 122.820 0.126 0.000 1.969 46 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 46 A C 0.866 178.487 177.584 0.062 0.000 1.169 46 A CA 1.178 53.258 52.037 0.073 0.000 0.635 46 A CB -0.334 18.691 19.000 0.042 0.000 0.810 46 A HN 0.649 nan 8.150 nan 0.000 0.445 47 T N 0.056 114.633 114.554 0.039 0.000 2.792 47 T HA 0.470 4.819 4.350 -0.001 0.000 0.280 47 T C 0.023 174.645 174.700 -0.129 0.000 0.990 47 T CA -0.479 61.536 62.100 -0.143 0.000 0.960 47 T CB 1.505 70.183 68.868 -0.317 0.000 0.939 47 T HN 0.297 nan 8.240 nan 0.000 0.439 48 K N 2.085 122.426 120.400 -0.099 0.000 2.478 48 K HA 0.325 4.644 4.320 -0.001 0.000 0.205 48 K C -0.414 176.166 176.600 -0.034 0.000 1.033 48 K CA -0.282 55.969 56.287 -0.061 0.000 1.091 48 K CB 0.311 32.835 32.500 0.039 0.000 0.844 48 K HN 0.615 nan 8.250 nan 0.000 0.507 49 F N -1.124 118.767 119.950 -0.098 0.000 2.650 49 F HA 0.883 5.409 4.527 -0.001 0.000 0.320 49 F C -1.000 174.763 175.800 -0.062 0.000 1.091 49 F CA -1.624 56.319 58.000 -0.095 0.000 0.962 49 F CB 1.225 40.186 39.000 -0.064 0.000 1.363 49 F HN -0.171 nan 8.300 nan 0.000 0.482 50 A N -0.141 122.759 122.820 0.133 0.000 2.567 50 A HA 0.622 4.941 4.320 -0.001 0.000 0.291 50 A C -0.904 176.760 177.584 0.133 0.000 1.048 50 A CA -0.456 51.632 52.037 0.085 0.000 0.661 50 A CB 0.599 19.613 19.000 0.024 0.000 1.288 50 A HN 1.763 nan 8.150 nan 0.000 0.424 51 G N 0.660 109.533 108.800 0.121 0.000 2.448 51 G HA2 0.532 4.491 3.960 -0.001 0.000 0.309 51 G HA3 0.532 4.491 3.960 -0.001 0.000 0.309 51 G C -0.294 174.661 174.900 0.092 0.000 1.027 51 G CA -0.031 45.129 45.100 0.099 0.000 1.104 51 G HN 0.625 nan 8.290 nan 0.000 0.428 52 L N 1.812 123.090 121.223 0.090 0.000 2.399 52 L HA 0.360 4.700 4.340 -0.001 0.000 0.265 52 L C 0.351 177.257 176.870 0.060 0.000 1.089 52 L CA -1.050 53.853 54.840 0.105 0.000 0.802 52 L CB 1.987 44.125 42.059 0.131 0.000 1.180 52 L HN 0.108 nan 8.230 nan 0.000 0.454 53 V N 2.244 122.180 119.914 0.037 0.000 2.389 53 V HA 0.103 4.222 4.120 -0.001 0.000 0.264 53 V C 0.093 176.223 176.094 0.060 0.000 1.049 53 V CA -0.521 61.752 62.300 -0.046 0.000 0.932 53 V CB 0.675 32.288 31.823 -0.350 0.000 1.011 53 V HN 0.584 nan 8.190 nan 0.000 0.475 54 K N 4.642 125.078 120.400 0.060 0.000 2.339 54 K HA 0.208 4.527 4.320 -0.001 0.000 0.286 54 K C 0.222 176.886 176.600 0.106 0.000 1.050 54 K CA -0.132 56.205 56.287 0.082 0.000 0.956 54 K CB 0.155 32.688 32.500 0.056 0.000 0.990 54 K HN 0.749 nan 8.250 nan 0.000 0.475 55 D N 2.363 122.835 120.400 0.120 0.000 3.003 55 D HA -0.264 4.375 4.640 -0.001 0.000 0.223 55 D C -0.609 175.782 176.300 0.152 0.000 1.204 55 D CA 0.653 54.722 54.000 0.114 0.000 0.828 55 D CB -1.004 39.834 40.800 0.063 0.000 0.918 55 D HN 0.321 nan 8.370 nan 0.000 0.401 56 F N 1.942 121.925 119.950 0.055 0.000 2.412 56 F HA 0.326 4.853 4.527 -0.001 0.000 0.348 56 F C 0.343 176.178 175.800 0.059 0.000 1.102 56 F CA -0.836 57.200 58.000 0.062 0.000 1.196 56 F CB 0.866 39.957 39.000 0.152 0.000 1.144 56 F HN 0.107 nan 8.300 nan 0.000 0.541 57 N N 4.688 123.018 118.700 -0.616 0.000 2.430 57 N HA 0.341 5.080 4.740 -0.001 0.000 0.290 57 N C -0.427 174.689 175.510 -0.657 0.000 1.063 57 N CA -0.644 52.097 53.050 -0.514 0.000 0.883 57 N CB 1.090 39.445 38.487 -0.220 0.000 1.465 57 N HN 0.736 nan 8.380 nan 0.000 0.493 58 C N 1.436 120.394 119.300 -0.569 0.000 3.336 58 C HA 0.453 4.912 4.460 -0.001 0.000 0.291 58 C C 1.692 176.571 174.990 -0.185 0.000 1.363 58 C CA -0.377 58.419 59.018 -0.370 0.000 1.737 58 C CB -0.680 26.883 27.740 -0.295 0.000 2.274 58 C HN 0.701 nan 8.230 nan 0.000 0.663 59 E N 3.266 123.370 120.200 -0.160 0.000 2.136 59 E HA -0.216 4.134 4.350 -0.001 0.000 0.202 59 E C 1.607 178.156 176.600 -0.084 0.000 1.019 59 E CA 2.526 58.865 56.400 -0.101 0.000 0.819 59 E CB -0.198 29.452 29.700 -0.083 0.000 0.739 59 E HN 0.809 nan 8.360 nan 0.000 0.458 60 D N -0.483 119.865 120.400 -0.086 0.000 2.144 60 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 60 D C 1.967 178.230 176.300 -0.060 0.000 0.984 60 D CA 1.104 55.065 54.000 -0.064 0.000 0.834 60 D CB -0.372 40.393 40.800 -0.057 0.000 0.955 60 D HN 0.359 nan 8.370 nan 0.000 0.465 61 I N -0.371 120.158 120.570 -0.068 0.000 2.927 61 I HA 0.117 4.287 4.170 -0.001 0.000 0.268 61 I C 0.816 176.893 176.117 -0.065 0.000 1.153 61 I CA 0.267 61.534 61.300 -0.055 0.000 1.459 61 I CB 0.132 38.115 38.000 -0.029 0.000 1.149 61 I HN -0.187 nan 8.210 nan 0.000 0.443 62 I N 1.427 121.951 120.570 -0.077 0.000 2.406 62 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 62 I C 0.065 176.131 176.117 -0.085 0.000 0.999 62 I CA -0.649 60.599 61.300 -0.088 0.000 1.124 62 I CB 1.815 39.757 38.000 -0.097 0.000 1.289 62 I HN -0.014 nan 8.210 nan 0.000 0.441 63 S N 4.827 120.477 115.700 -0.084 0.000 2.466 63 S HA 0.114 4.583 4.470 -0.001 0.000 0.286 63 S C 1.059 175.613 174.600 -0.077 0.000 1.221 63 S CA -0.820 57.337 58.200 -0.072 0.000 1.091 63 S CB 0.363 63.523 63.200 -0.065 0.000 0.956 63 S HN 0.617 nan 8.310 nan 0.000 0.501 64 R N 2.779 123.240 120.500 -0.064 0.000 2.350 64 R HA -0.169 4.170 4.340 -0.001 0.000 0.246 64 R C 1.760 178.021 176.300 -0.065 0.000 1.182 64 R CA 1.646 57.711 56.100 -0.059 0.000 1.030 64 R CB -0.653 29.622 30.300 -0.041 0.000 0.861 64 R HN 0.779 nan 8.270 nan 0.000 0.483 65 K N 0.650 121.011 120.400 -0.066 0.000 2.167 65 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 65 K C 1.313 177.845 176.600 -0.114 0.000 1.052 65 K CA 0.880 57.127 56.287 -0.067 0.000 0.956 65 K CB 0.263 32.737 32.500 -0.044 0.000 0.735 65 K HN 0.070 nan 8.250 nan 0.000 0.451 66 E N 0.599 120.722 120.200 -0.128 0.000 2.318 66 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 66 E C 1.771 178.237 176.600 -0.223 0.000 0.998 66 E CA 0.542 56.834 56.400 -0.181 0.000 0.859 66 E CB 0.344 29.951 29.700 -0.156 0.000 0.812 66 E HN 0.414 nan 8.360 nan 0.000 0.492 67 Q N 0.394 120.095 119.800 -0.165 0.000 2.167 67 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 67 Q C 2.177 178.085 176.000 -0.154 0.000 0.970 67 Q CA 0.677 56.394 55.803 -0.143 0.000 0.855 67 Q CB -0.042 28.648 28.738 -0.081 0.000 0.911 67 Q HN 0.036 nan 8.270 nan 0.000 0.438 68 R N 1.430 121.832 120.500 -0.164 0.000 2.200 68 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 68 R C 0.338 176.480 176.300 -0.264 0.000 1.127 68 R CA 1.123 57.129 56.100 -0.158 0.000 0.989 68 R CB 0.161 30.381 30.300 -0.134 0.000 0.869 68 R HN 0.057 nan 8.270 nan 0.000 0.459 69 K N 0.675 120.829 120.400 -0.411 0.000 2.570 69 K HA 0.193 4.513 4.320 -0.001 0.000 0.210 69 K C -0.327 176.146 176.600 -0.211 0.000 1.048 69 K CA 0.007 55.967 56.287 -0.545 0.000 1.167 69 K CB 0.502 32.473 32.500 -0.882 0.000 0.892 69 K HN 0.193 nan 8.250 nan 0.000 0.480 70 M N -1.904 117.605 119.600 -0.151 0.000 2.365 70 M HA 0.335 4.815 4.480 -0.001 0.000 0.288 70 M C -1.605 174.631 176.300 -0.107 0.000 1.152 70 M CA -0.998 54.234 55.300 -0.113 0.000 0.948 70 M CB 1.671 34.158 32.600 -0.188 0.000 1.729 70 M HN -0.177 nan 8.290 nan 0.000 0.487 71 D N 1.867 122.219 120.400 -0.081 0.000 2.368 71 D HA 0.511 5.150 4.640 -0.001 0.000 0.240 71 D C 1.322 177.515 176.300 -0.179 0.000 1.169 71 D CA 0.953 54.928 54.000 -0.041 0.000 0.906 71 D CB 1.617 42.524 40.800 0.178 0.000 1.187 71 D HN 0.728 nan 8.370 nan 0.000 0.435 72 A N 2.435 125.119 122.820 -0.227 0.000 1.948 72 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 72 A C 1.987 179.159 177.584 -0.688 0.000 1.177 72 A CA 1.964 53.682 52.037 -0.531 0.000 0.636 72 A CB -1.201 17.392 19.000 -0.678 0.000 0.815 72 A HN 0.744 nan 8.150 nan 0.000 0.449 73 F N 0.044 119.721 119.950 -0.454 0.000 2.161 73 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 73 F C 1.714 177.438 175.800 -0.125 0.000 1.089 73 F CA 1.584 59.423 58.000 -0.269 0.000 1.282 73 F CB -0.585 38.338 39.000 -0.128 0.000 1.010 73 F HN 0.148 nan 8.300 nan 0.000 0.485 74 I N 0.699 120.610 120.570 -1.098 0.000 2.202 74 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 74 I C 2.671 178.594 176.117 -0.324 0.000 1.091 74 I CA 1.484 62.292 61.300 -0.818 0.000 1.368 74 I CB -0.738 36.884 38.000 -0.630 0.000 1.058 74 I HN 0.233 nan 8.210 nan 0.000 0.410 75 Q N -0.280 119.365 119.800 -0.258 0.000 2.045 75 Q HA -0.249 4.090 4.340 -0.001 0.000 0.206 75 Q C 2.349 178.452 176.000 0.172 0.000 0.991 75 Q CA 1.939 57.730 55.803 -0.020 0.000 0.851 75 Q CB -0.340 28.426 28.738 0.046 0.000 0.911 75 Q HN 0.421 nan 8.270 nan 0.000 0.418 76 Y N 0.111 120.298 120.300 -0.188 0.000 2.040 76 Y HA -0.225 4.324 4.550 -0.001 0.000 0.275 76 Y C 2.549 178.432 175.900 -0.029 0.000 1.171 76 Y CA 1.362 59.333 58.100 -0.216 0.000 1.123 76 Y CB -1.380 36.926 38.460 -0.257 0.000 0.963 76 Y HN 0.222 nan 8.280 nan 0.000 0.493 77 G N -0.170 108.708 108.800 0.130 0.000 2.440 77 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 77 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 77 G C 1.880 176.824 174.900 0.073 0.000 1.154 77 G CA 1.244 46.388 45.100 0.073 0.000 0.767 77 G HN 0.423 nan 8.290 nan 0.000 0.552 78 I N 0.205 120.815 120.570 0.067 0.000 2.226 78 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 78 I C 2.778 178.968 176.117 0.121 0.000 1.100 78 I CA 0.437 61.789 61.300 0.086 0.000 1.374 78 I CB -0.253 37.773 38.000 0.043 0.000 1.057 78 I HN 0.030 nan 8.210 nan 0.000 0.413 79 V N 1.039 121.053 119.914 0.166 0.000 2.332 79 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 79 V C 2.615 178.788 176.094 0.132 0.000 1.055 79 V CA 2.141 64.547 62.300 0.176 0.000 1.038 79 V CB -0.861 31.156 31.823 0.324 0.000 0.651 79 V HN 0.517 nan 8.190 nan 0.000 0.450 80 A N -0.071 122.820 122.820 0.118 0.000 2.067 80 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 80 A C 2.319 179.926 177.584 0.038 0.000 1.156 80 A CA 1.432 53.508 52.037 0.064 0.000 0.683 80 A CB -0.771 18.254 19.000 0.042 0.000 0.808 80 A HN 0.522 nan 8.150 nan 0.000 0.455 81 G N -0.442 108.388 108.800 0.050 0.000 2.394 81 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.215 81 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.215 81 G C 1.484 176.390 174.900 0.011 0.000 1.165 81 G CA 1.105 46.214 45.100 0.015 0.000 0.784 81 G HN 0.251 nan 8.290 nan 0.000 0.535 82 V N 0.605 120.588 119.914 0.114 0.000 2.233 82 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 82 V C 2.849 179.003 176.094 0.100 0.000 1.050 82 V CA 2.308 64.728 62.300 0.200 0.000 1.010 82 V CB -0.826 31.122 31.823 0.207 0.000 0.637 82 V HN 0.403 nan 8.190 nan 0.000 0.444 83 Q N -0.402 119.440 119.800 0.071 0.000 2.103 83 Q HA -0.349 3.991 4.340 -0.001 0.000 0.213 83 Q C 2.328 178.342 176.000 0.024 0.000 1.008 83 Q CA 2.407 58.238 55.803 0.047 0.000 0.879 83 Q CB -0.467 28.293 28.738 0.036 0.000 0.946 83 Q HN 0.709 nan 8.270 nan 0.000 0.413 84 A N -0.143 122.672 122.820 -0.008 0.000 1.929 84 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 84 A C 1.936 179.490 177.584 -0.051 0.000 1.176 84 A CA 1.104 53.120 52.037 -0.035 0.000 0.628 84 A CB -0.255 18.706 19.000 -0.064 0.000 0.816 84 A HN 0.241 nan 8.150 nan 0.000 0.444 85 M N -0.185 119.351 119.600 -0.106 0.000 2.117 85 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 85 M C 2.199 178.488 176.300 -0.019 0.000 1.065 85 M CA 1.420 56.604 55.300 -0.193 0.000 1.114 85 M CB -1.477 30.759 32.600 -0.605 0.000 1.361 85 M HN 0.535 nan 8.290 nan 0.000 0.408 86 Q N -0.427 119.404 119.800 0.053 0.000 1.990 86 Q HA -0.210 4.129 4.340 -0.001 0.000 0.200 86 Q C 1.709 177.743 176.000 0.056 0.000 0.980 86 Q CA 1.731 57.581 55.803 0.078 0.000 0.832 86 Q CB -0.356 28.433 28.738 0.084 0.000 0.897 86 Q HN 0.420 nan 8.270 nan 0.000 0.427 87 D N -0.098 120.334 120.400 0.053 0.000 2.315 87 D HA -0.151 4.488 4.640 -0.001 0.000 0.211 87 D C 1.864 178.209 176.300 0.076 0.000 0.977 87 D CA 1.340 55.382 54.000 0.071 0.000 0.894 87 D CB 0.014 40.867 40.800 0.089 0.000 0.910 87 D HN 0.259 nan 8.370 nan 0.000 0.490 88 S N -1.682 114.050 115.700 0.053 0.000 2.395 88 S HA 0.127 4.596 4.470 -0.001 0.000 0.225 88 S C 2.047 176.675 174.600 0.048 0.000 1.027 88 S CA 1.041 59.274 58.200 0.054 0.000 0.965 88 S CB -0.129 63.087 63.200 0.026 0.000 0.812 88 S HN 0.425 nan 8.310 nan 0.000 0.482 89 G N 0.578 109.405 108.800 0.046 0.000 2.176 89 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.253 89 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.253 89 G C -0.069 174.861 174.900 0.051 0.000 0.979 89 G CA 0.195 45.322 45.100 0.045 0.000 0.641 89 G HN 0.722 nan 8.290 nan 0.000 0.530 90 L N 1.232 122.488 121.223 0.055 0.000 2.514 90 L HA 0.532 4.871 4.340 -0.001 0.000 0.280 90 L C 0.327 177.245 176.870 0.079 0.000 1.223 90 L CA 0.510 55.391 54.840 0.068 0.000 0.864 90 L CB 0.447 42.541 42.059 0.058 0.000 1.118 90 L HN 0.303 nan 8.230 nan 0.000 0.494 91 E N 5.361 125.609 120.200 0.080 0.000 2.186 91 E HA 0.318 4.667 4.350 -0.001 0.000 0.255 91 E C -0.908 175.744 176.600 0.088 0.000 0.881 91 E CA -0.652 55.798 56.400 0.084 0.000 0.752 91 E CB 1.050 30.785 29.700 0.059 0.000 1.176 91 E HN 0.399 nan 8.360 nan 0.000 0.421 92 I N 2.701 123.335 120.570 0.108 0.000 2.533 92 I HA 0.101 4.271 4.170 -0.001 0.000 0.284 92 I C 0.786 176.949 176.117 0.078 0.000 1.109 92 I CA 0.034 61.394 61.300 0.100 0.000 1.412 92 I CB -0.413 37.663 38.000 0.126 0.000 1.396 92 I HN 0.411 nan 8.210 nan 0.000 0.543 93 T N 0.744 115.338 114.554 0.067 0.000 2.907 93 T HA 0.320 4.669 4.350 -0.001 0.000 0.292 93 T C 0.760 175.488 174.700 0.047 0.000 1.043 93 T CA -0.723 61.407 62.100 0.051 0.000 1.003 93 T CB 2.272 71.166 68.868 0.044 0.000 1.084 93 T HN 0.652 nan 8.240 nan 0.000 0.483 94 E N 0.491 120.713 120.200 0.038 0.000 2.284 94 E HA -0.242 4.107 4.350 -0.001 0.000 0.200 94 E C 1.628 178.249 176.600 0.035 0.000 1.008 94 E CA 1.851 58.271 56.400 0.033 0.000 0.829 94 E CB -0.020 29.695 29.700 0.026 0.000 0.744 94 E HN 0.824 nan 8.360 nan 0.000 0.491 95 E N -1.011 119.212 120.200 0.038 0.000 2.318 95 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 95 E C 1.479 178.111 176.600 0.053 0.000 0.998 95 E CA 0.512 56.937 56.400 0.040 0.000 0.859 95 E CB 0.175 29.897 29.700 0.037 0.000 0.812 95 E HN 0.159 nan 8.360 nan 0.000 0.492 96 N N 0.140 118.877 118.700 0.061 0.000 2.319 96 N HA 0.048 4.787 4.740 -0.001 0.000 0.189 96 N C 1.610 177.155 175.510 0.057 0.000 1.042 96 N CA 1.389 54.485 53.050 0.077 0.000 0.879 96 N CB -0.579 37.961 38.487 0.089 0.000 1.052 96 N HN 0.158 nan 8.380 nan 0.000 0.446 97 A N 0.292 123.144 122.820 0.054 0.000 1.971 97 A HA -0.320 3.999 4.320 -0.001 0.000 0.231 97 A C 2.211 179.817 177.584 0.035 0.000 1.546 97 A CA 2.904 54.970 52.037 0.048 0.000 0.716 97 A CB -1.672 17.357 19.000 0.048 0.000 0.839 97 A HN 0.454 nan 8.150 nan 0.000 0.513 98 T N -1.250 113.324 114.554 0.033 0.000 2.929 98 T HA -0.076 4.274 4.350 -0.001 0.000 0.271 98 T C 1.603 176.316 174.700 0.021 0.000 1.085 98 T CA 1.375 63.491 62.100 0.027 0.000 1.125 98 T CB -0.178 68.707 68.868 0.028 0.000 0.874 98 T HN 0.465 nan 8.240 nan 0.000 0.494 99 R N -0.074 120.436 120.500 0.017 0.000 2.509 99 R HA 0.367 4.707 4.340 -0.001 0.000 0.300 99 R C -0.393 175.887 176.300 -0.033 0.000 0.985 99 R CA 0.019 56.117 56.100 -0.002 0.000 1.092 99 R CB 0.571 30.873 30.300 0.003 0.000 1.237 99 R HN 0.356 nan 8.270 nan 0.000 0.546 100 I N 0.156 120.716 120.570 -0.017 0.000 2.418 100 I HA 0.370 4.539 4.170 -0.001 0.000 0.287 100 I C 0.417 176.527 176.117 -0.012 0.000 1.008 100 I CA -0.566 60.717 61.300 -0.028 0.000 1.104 100 I CB 2.141 40.134 38.000 -0.012 0.000 1.264 100 I HN -0.032 nan 8.210 nan 0.000 0.438 101 G N 4.005 112.793 108.800 -0.020 0.000 3.222 101 G HA2 0.934 4.894 3.960 -0.001 0.000 0.263 101 G HA3 0.934 4.894 3.960 -0.001 0.000 0.263 101 G C -1.724 173.165 174.900 -0.018 0.000 1.312 101 G CA -0.661 44.433 45.100 -0.011 0.000 0.934 101 G HN 0.745 nan 8.290 nan 0.000 0.577 102 A N -1.868 120.946 122.820 -0.011 0.000 2.547 102 A HA 0.844 5.164 4.320 -0.001 0.000 0.297 102 A C -0.836 176.746 177.584 -0.003 0.000 1.056 102 A CA 0.094 52.123 52.037 -0.012 0.000 0.688 102 A CB 1.512 20.509 19.000 -0.005 0.000 1.282 102 A HN 2.181 nan 8.150 nan 0.000 0.400 103 A N 2.185 125.004 122.820 -0.002 0.000 2.702 103 A HA 0.684 5.003 4.320 -0.001 0.000 0.305 103 A C -1.001 176.593 177.584 0.017 0.000 1.213 103 A CA -0.086 51.958 52.037 0.011 0.000 0.745 103 A CB -0.135 18.873 19.000 0.014 0.000 1.161 103 A HN 0.786 nan 8.150 nan 0.000 0.445 104 I N 2.335 122.922 120.570 0.028 0.000 2.497 104 I HA 0.560 4.729 4.170 -0.001 0.000 0.284 104 I C 0.625 176.784 176.117 0.069 0.000 1.060 104 I CA -0.454 60.871 61.300 0.042 0.000 1.071 104 I CB 2.166 40.189 38.000 0.039 0.000 1.216 104 I HN 0.618 nan 8.210 nan 0.000 0.442 105 G N 3.110 111.957 108.800 0.079 0.000 3.209 105 G HA2 0.797 4.756 3.960 -0.001 0.000 0.236 105 G HA3 0.797 4.756 3.960 -0.001 0.000 0.236 105 G C -1.152 173.817 174.900 0.114 0.000 1.329 105 G CA -0.587 44.570 45.100 0.095 0.000 1.015 105 G HN 0.528 nan 8.290 nan 0.000 0.571 106 S N -2.705 113.031 115.700 0.061 0.000 2.558 106 S HA 0.520 4.990 4.470 -0.001 0.000 0.277 106 S C 0.911 175.465 174.600 -0.076 0.000 1.143 106 S CA 0.624 58.822 58.200 -0.003 0.000 0.865 106 S CB 1.029 64.193 63.200 -0.060 0.000 1.102 106 S HN 1.357 nan 8.310 nan 0.000 0.454 107 G N 2.023 110.767 108.800 -0.093 0.000 2.434 107 G HA2 0.052 4.011 3.960 -0.001 0.000 0.214 107 G HA3 0.052 4.011 3.960 -0.001 0.000 0.214 107 G C 1.053 175.882 174.900 -0.119 0.000 1.202 107 G CA 1.173 46.219 45.100 -0.090 0.000 0.788 107 G HN 0.752 nan 8.290 nan 0.000 0.539 108 I N 0.456 120.923 120.570 -0.172 0.000 4.035 108 I HA 0.267 4.436 4.170 -0.001 0.000 0.321 108 I C 1.609 177.533 176.117 -0.322 0.000 1.289 108 I CA 0.420 61.608 61.300 -0.186 0.000 1.236 108 I CB -0.363 37.570 38.000 -0.112 0.000 1.076 108 I HN 0.419 nan 8.210 nan 0.000 0.418 109 G N 1.677 110.106 108.800 -0.618 0.000 2.598 109 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 109 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 109 G C 0.532 174.921 174.900 -0.851 0.000 1.302 109 G CA -0.299 44.121 45.100 -1.134 0.000 0.903 109 G HN 0.494 nan 8.290 nan 0.000 0.575 110 G N -0.151 108.405 108.800 -0.407 0.000 2.991 110 G HA2 0.417 4.377 3.960 -0.001 0.000 0.262 110 G HA3 0.417 4.377 3.960 -0.001 0.000 0.262 110 G C 1.479 176.364 174.900 -0.025 0.000 0.765 110 G CA 0.562 45.681 45.100 0.032 0.000 2.051 110 G HN 0.751 nan 8.290 nan 0.000 0.602 111 L N 0.917 122.094 121.223 -0.077 0.000 2.012 111 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 111 L C 3.132 179.996 176.870 -0.010 0.000 1.073 111 L CA 1.441 56.255 54.840 -0.045 0.000 0.748 111 L CB -0.486 41.539 42.059 -0.058 0.000 0.891 111 L HN 0.471 nan 8.230 nan 0.000 0.431 112 G N 0.146 108.936 108.800 -0.016 0.000 2.586 112 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 112 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 112 G C 1.414 176.330 174.900 0.026 0.000 1.216 112 G CA 0.751 45.841 45.100 -0.017 0.000 0.786 112 G HN 0.154 nan 8.290 nan 0.000 0.583 113 L N 0.632 121.888 121.223 0.055 0.000 2.275 113 L HA 0.184 4.523 4.340 -0.001 0.000 0.215 113 L C 2.777 179.760 176.870 0.189 0.000 1.119 113 L CA 0.649 55.553 54.840 0.107 0.000 0.790 113 L CB -0.616 41.506 42.059 0.104 0.000 0.919 113 L HN 0.271 nan 8.230 nan 0.000 0.443 114 I N -0.828 119.847 120.570 0.176 0.000 2.163 114 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 114 I C 2.312 178.544 176.117 0.191 0.000 1.081 114 I CA 1.053 62.518 61.300 0.276 0.000 1.353 114 I CB -0.138 37.957 38.000 0.159 0.000 1.054 114 I HN 0.303 nan 8.210 nan 0.000 0.407 115 E N 0.451 120.713 120.200 0.103 0.000 2.049 115 E HA -0.329 4.020 4.350 -0.001 0.000 0.198 115 E C 2.063 178.719 176.600 0.093 0.000 1.007 115 E CA 1.728 58.174 56.400 0.076 0.000 0.809 115 E CB -0.235 29.474 29.700 0.015 0.000 0.749 115 E HN 0.482 nan 8.360 nan 0.000 0.450 116 E N 0.778 121.028 120.200 0.084 0.000 2.038 116 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 116 E C 1.996 178.642 176.600 0.076 0.000 1.000 116 E CA 1.098 57.542 56.400 0.074 0.000 0.803 116 E CB 0.041 29.786 29.700 0.075 0.000 0.750 116 E HN 0.187 nan 8.360 nan 0.000 0.448 117 N N -0.483 118.284 118.700 0.113 0.000 2.166 117 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 117 N C 1.839 177.341 175.510 -0.013 0.000 1.019 117 N CA 1.225 54.308 53.050 0.054 0.000 0.856 117 N CB -0.315 38.224 38.487 0.087 0.000 0.993 117 N HN 0.297 nan 8.380 nan 0.000 0.426 118 H N 0.600 119.639 119.070 -0.051 0.000 2.395 118 H HA 0.050 4.605 4.556 -0.001 0.000 0.299 118 H C 1.829 177.132 175.328 -0.043 0.000 1.070 118 H CA 1.628 57.635 56.048 -0.069 0.000 1.356 118 H CB -0.106 29.629 29.762 -0.044 0.000 1.401 118 H HN 0.017 nan 8.280 nan 0.000 0.524 119 T N -0.820 113.744 114.554 0.017 0.000 2.652 119 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 119 T C 2.319 176.974 174.700 -0.074 0.000 1.039 119 T CA 1.582 63.669 62.100 -0.022 0.000 1.153 119 T CB -0.500 68.380 68.868 0.021 0.000 0.863 119 T HN 0.288 nan 8.240 nan 0.000 0.428 120 S N 1.069 116.738 115.700 -0.051 0.000 2.368 120 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 120 S C 1.969 176.508 174.600 -0.100 0.000 1.044 120 S CA 1.414 59.581 58.200 -0.054 0.000 1.062 120 S CB -0.579 62.604 63.200 -0.028 0.000 0.931 120 S HN 0.381 nan 8.310 nan 0.000 0.440 121 L N 1.269 122.394 121.223 -0.164 0.000 1.994 121 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 121 L C 2.213 178.955 176.870 -0.213 0.000 1.071 121 L CA 1.858 56.577 54.840 -0.201 0.000 0.745 121 L CB -0.533 41.356 42.059 -0.283 0.000 0.892 121 L HN 0.305 nan 8.230 nan 0.000 0.431 122 M N -0.547 118.876 119.600 -0.296 0.000 2.202 122 M HA -0.235 4.244 4.480 -0.001 0.000 0.262 122 M C 1.814 178.044 176.300 -0.117 0.000 1.063 122 M CA 2.082 57.251 55.300 -0.219 0.000 1.097 122 M CB -0.554 31.910 32.600 -0.227 0.000 1.382 122 M HN 0.520 nan 8.290 nan 0.000 0.413 123 N N -1.359 117.283 118.700 -0.096 0.000 2.336 123 N HA 0.010 4.749 4.740 -0.001 0.000 0.177 123 N C 1.292 176.773 175.510 -0.049 0.000 1.018 123 N CA 0.796 53.812 53.050 -0.057 0.000 0.878 123 N CB 0.270 38.733 38.487 -0.040 0.000 0.997 123 N HN 0.324 nan 8.380 nan 0.000 0.433 124 G N -0.312 108.455 108.800 -0.056 0.000 4.165 124 G HA2 0.491 4.450 3.960 -0.001 0.000 0.287 124 G HA3 0.491 4.450 3.960 -0.001 0.000 0.287 124 G C 0.246 175.115 174.900 -0.050 0.000 1.019 124 G CA 0.123 45.196 45.100 -0.044 0.000 0.806 124 G HN 0.447 nan 8.290 nan 0.000 0.447 125 G N 0.707 109.466 108.800 -0.069 0.000 2.795 125 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.664 125 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.664 125 G C -1.155 173.700 174.900 -0.075 0.000 1.381 125 G CA -0.253 44.804 45.100 -0.071 0.000 0.853 125 G HN 0.041 nan 8.290 nan 0.000 0.545 126 P HA -0.150 nan 4.420 nan 0.000 0.221 126 P C 1.815 179.080 177.300 -0.059 0.000 1.141 126 P CA 1.033 64.088 63.100 -0.075 0.000 0.794 126 P CB 0.022 31.686 31.700 -0.061 0.000 0.764 127 R N 0.519 120.991 120.500 -0.047 0.000 2.081 127 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 127 R C 1.881 178.163 176.300 -0.029 0.000 1.131 127 R CA 1.253 57.333 56.100 -0.034 0.000 0.960 127 R CB -0.773 29.510 30.300 -0.028 0.000 0.856 127 R HN 0.117 nan 8.270 nan 0.000 0.436 128 K N 0.323 120.702 120.400 -0.035 0.000 2.366 128 K HA 0.113 4.432 4.320 -0.001 0.000 0.198 128 K C 0.676 177.263 176.600 -0.022 0.000 1.044 128 K CA 0.115 56.387 56.287 -0.024 0.000 0.973 128 K CB -0.111 32.371 32.500 -0.031 0.000 0.767 128 K HN 0.212 nan 8.250 nan 0.000 0.475 129 I N 2.390 122.932 120.570 -0.048 0.000 2.664 129 I HA -0.094 4.076 4.170 -0.001 0.000 0.284 129 I C 0.921 177.042 176.117 0.007 0.000 1.154 129 I CA -0.044 61.222 61.300 -0.057 0.000 1.402 129 I CB 0.168 38.091 38.000 -0.129 0.000 1.395 129 I HN -0.037 nan 8.210 nan 0.000 0.545 130 S N 8.839 124.583 115.700 0.073 0.000 2.563 130 S HA 0.102 4.571 4.470 -0.001 0.000 0.284 130 S C -1.079 173.569 174.600 0.081 0.000 1.331 130 S CA -1.030 57.239 58.200 0.116 0.000 1.047 130 S CB 0.681 64.007 63.200 0.210 0.000 0.859 130 S HN 0.457 nan 8.310 nan 0.000 0.514 131 P HA 0.033 nan 4.420 nan 0.000 0.234 131 P C 0.235 177.352 177.300 -0.305 0.000 1.167 131 P CA 0.921 63.882 63.100 -0.231 0.000 0.763 131 P CB -0.077 31.348 31.700 -0.459 0.000 0.835 132 F N -2.711 117.304 119.950 0.107 0.000 2.664 132 F HA 0.202 4.728 4.527 -0.001 0.000 0.303 132 F C 1.884 177.747 175.800 0.104 0.000 1.092 132 F CA -0.690 57.364 58.000 0.090 0.000 1.305 132 F CB -0.733 38.306 39.000 0.066 0.000 1.054 132 F HN -0.219 nan 8.300 nan 0.000 0.565 133 F N 0.976 121.018 119.950 0.152 0.000 2.024 133 F HA -0.338 4.188 4.527 -0.001 0.000 0.296 133 F C 2.122 177.988 175.800 0.110 0.000 1.137 133 F CA 2.089 60.156 58.000 0.112 0.000 1.200 133 F CB -0.853 38.186 39.000 0.066 0.000 0.954 133 F HN -0.166 nan 8.300 nan 0.000 0.497 134 V N 2.076 121.857 119.914 -0.221 0.000 2.233 134 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 134 V C -0.436 175.562 176.094 -0.160 0.000 1.050 134 V CA 2.712 64.830 62.300 -0.304 0.000 1.010 134 V CB -2.162 29.640 31.823 -0.034 0.000 0.637 134 V HN 0.336 nan 8.190 nan 0.000 0.444 135 P HA -0.050 nan 4.420 nan 0.000 0.237 135 P C 1.430 178.765 177.300 0.059 0.000 1.178 135 P CA 1.626 64.750 63.100 0.040 0.000 0.766 135 P CB 0.000 31.780 31.700 0.133 0.000 0.876 136 S N -1.466 114.264 115.700 0.050 0.000 2.517 136 S HA 0.033 4.502 4.470 -0.001 0.000 0.214 136 S C 1.521 176.154 174.600 0.054 0.000 0.991 136 S CA 0.835 59.068 58.200 0.054 0.000 0.906 136 S CB -0.995 62.257 63.200 0.087 0.000 0.789 136 S HN 0.238 nan 8.310 nan 0.000 0.513 137 T N 0.143 114.693 114.554 -0.007 0.000 2.958 137 T HA 0.391 4.740 4.350 -0.001 0.000 0.256 137 T C 0.697 175.452 174.700 0.091 0.000 0.983 137 T CA -0.267 61.867 62.100 0.058 0.000 0.924 137 T CB -0.721 68.037 68.868 -0.182 0.000 1.136 137 T HN 0.579 nan 8.240 nan 0.000 0.506 138 I N 0.972 121.552 120.570 0.017 0.000 2.556 138 I HA 0.341 4.510 4.170 -0.001 0.000 0.284 138 I C 1.564 177.794 176.117 0.188 0.000 1.114 138 I CA -0.791 60.528 61.300 0.031 0.000 1.418 138 I CB 0.874 38.853 38.000 -0.034 0.000 1.394 138 I HN -0.223 nan 8.210 nan 0.000 0.552 139 V N 5.651 125.632 119.914 0.113 0.000 2.511 139 V HA -0.312 3.807 4.120 -0.001 0.000 0.257 139 V C 2.147 178.367 176.094 0.211 0.000 1.088 139 V CA 2.566 64.959 62.300 0.155 0.000 1.098 139 V CB -1.242 30.580 31.823 -0.002 0.000 0.674 139 V HN 1.054 nan 8.190 nan 0.000 0.470 140 N N -1.456 117.313 118.700 0.114 0.000 2.268 140 N HA -0.016 4.724 4.740 -0.001 0.000 0.204 140 N C 1.301 176.827 175.510 0.025 0.000 1.124 140 N CA 0.106 53.195 53.050 0.064 0.000 0.838 140 N CB 0.206 38.705 38.487 0.021 0.000 0.994 140 N HN 0.297 nan 8.380 nan 0.000 0.489 141 M N 0.517 120.138 119.600 0.036 0.000 2.254 141 M HA 0.010 4.489 4.480 -0.001 0.000 0.265 141 M C 1.992 178.254 176.300 -0.063 0.000 1.066 141 M CA 0.546 55.803 55.300 -0.071 0.000 1.123 141 M CB -0.816 31.750 32.600 -0.057 0.000 1.388 141 M HN -0.026 nan 8.290 nan 0.000 0.425 142 V N 0.607 120.499 119.914 -0.036 0.000 2.343 142 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 142 V C 2.747 178.859 176.094 0.030 0.000 1.051 142 V CA 1.761 64.058 62.300 -0.006 0.000 1.036 142 V CB -1.613 30.197 31.823 -0.022 0.000 0.654 142 V HN 0.465 nan 8.190 nan 0.000 0.451 143 A N 0.779 123.610 122.820 0.018 0.000 1.908 143 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 143 A C 2.413 179.997 177.584 0.000 0.000 1.181 143 A CA 2.149 54.194 52.037 0.015 0.000 0.627 143 A CB -1.223 17.783 19.000 0.011 0.000 0.818 143 A HN 0.541 nan 8.150 nan 0.000 0.445 144 G N -1.935 106.833 108.800 -0.054 0.000 2.403 144 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 144 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 144 G C 1.544 176.380 174.900 -0.107 0.000 1.154 144 G CA 0.979 46.014 45.100 -0.109 0.000 0.784 144 G HN 0.619 nan 8.290 nan 0.000 0.538 145 H N 0.315 119.386 119.070 0.002 0.000 2.326 145 H HA 0.113 4.668 4.556 -0.001 0.000 0.301 145 H C 2.771 178.124 175.328 0.042 0.000 1.081 145 H CA 0.862 56.912 56.048 0.004 0.000 1.334 145 H CB -0.368 29.380 29.762 -0.024 0.000 1.385 145 H HN 0.227 nan 8.280 nan 0.000 0.504 146 L N 0.588 121.927 121.223 0.193 0.000 2.017 146 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 146 L C 2.810 179.809 176.870 0.216 0.000 1.073 146 L CA 1.898 56.867 54.840 0.214 0.000 0.745 146 L CB -0.653 41.495 42.059 0.149 0.000 0.894 146 L HN 0.413 nan 8.230 nan 0.000 0.432 147 T N -1.909 112.717 114.554 0.121 0.000 2.759 147 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 147 T C 1.714 176.480 174.700 0.110 0.000 1.042 147 T CA 1.353 63.514 62.100 0.101 0.000 1.140 147 T CB -0.587 68.311 68.868 0.049 0.000 0.864 147 T HN 0.203 nan 8.240 nan 0.000 0.455 148 I N 1.195 121.818 120.570 0.090 0.000 2.110 148 I HA -0.123 4.046 4.170 -0.001 0.000 0.236 148 I C 2.886 179.039 176.117 0.060 0.000 1.068 148 I CA 1.600 62.941 61.300 0.067 0.000 1.333 148 I CB -0.443 37.594 38.000 0.062 0.000 1.054 148 I HN 0.151 nan 8.210 nan 0.000 0.402 149 M N -0.654 118.982 119.600 0.059 0.000 2.146 149 M HA -0.283 4.196 4.480 -0.001 0.000 0.256 149 M C 1.670 177.849 176.300 -0.201 0.000 1.075 149 M CA 2.201 57.460 55.300 -0.067 0.000 1.082 149 M CB -0.563 31.996 32.600 -0.067 0.000 1.355 149 M HN 0.242 nan 8.290 nan 0.000 0.402 150 Y N -0.843 119.472 120.300 0.025 0.000 2.458 150 Y HA 0.327 4.876 4.550 -0.001 0.000 0.256 150 Y C 1.546 177.459 175.900 0.021 0.000 1.159 150 Y CA 0.251 58.364 58.100 0.022 0.000 1.261 150 Y CB 0.318 38.791 38.460 0.022 0.000 1.119 150 Y HN 0.411 nan 8.280 nan 0.000 0.524 151 G N 1.124 109.997 108.800 0.121 0.000 2.179 151 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.257 151 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.257 151 G C 0.059 175.013 174.900 0.091 0.000 1.010 151 G CA 0.041 45.192 45.100 0.085 0.000 0.736 151 G HN 0.279 nan 8.290 nan 0.000 0.513 152 L N -0.628 120.661 121.223 0.109 0.000 2.455 152 L HA 0.343 4.682 4.340 -0.001 0.000 0.272 152 L C 1.645 178.544 176.870 0.048 0.000 1.174 152 L CA -0.020 54.864 54.840 0.073 0.000 0.869 152 L CB 0.500 42.597 42.059 0.064 0.000 1.130 152 L HN 0.206 nan 8.230 nan 0.000 0.474 153 R N 1.991 122.512 120.500 0.035 0.000 2.531 153 R HA 0.188 4.527 4.340 -0.001 0.000 0.316 153 R C 0.767 177.078 176.300 0.018 0.000 0.955 153 R CA 0.006 56.121 56.100 0.026 0.000 1.120 153 R CB 0.926 31.242 30.300 0.027 0.000 1.361 153 R HN 0.781 nan 8.270 nan 0.000 0.534 154 G N 2.575 111.384 108.800 0.015 0.000 2.570 154 G HA2 0.220 4.180 3.960 -0.001 0.000 0.276 154 G HA3 0.220 4.180 3.960 -0.001 0.000 0.276 154 G C -2.340 172.563 174.900 0.006 0.000 1.346 154 G CA -0.837 44.269 45.100 0.010 0.000 1.034 154 G HN -0.136 nan 8.290 nan 0.000 0.512 155 P HA 0.160 nan 4.420 nan 0.000 0.261 155 P C -0.389 176.909 177.300 -0.003 0.000 1.173 155 P CA 0.430 63.529 63.100 -0.002 0.000 0.760 155 P CB 0.974 32.672 31.700 -0.003 0.000 0.783 156 S N 3.979 119.676 115.700 -0.005 0.000 2.672 156 S HA 0.755 5.224 4.470 -0.001 0.000 0.291 156 S C -0.663 173.932 174.600 -0.008 0.000 1.145 156 S CA -0.719 57.478 58.200 -0.004 0.000 1.013 156 S CB -0.010 63.189 63.200 -0.001 0.000 1.017 156 S HN 0.387 nan 8.310 nan 0.000 0.487 157 I N 0.601 121.169 120.570 -0.004 0.000 3.174 157 I HA 0.882 5.051 4.170 -0.001 0.000 0.313 157 I C -1.061 175.060 176.117 0.006 0.000 1.155 157 I CA -0.864 60.431 61.300 -0.007 0.000 0.977 157 I CB 2.304 40.292 38.000 -0.019 0.000 1.248 157 I HN 0.470 nan 8.210 nan 0.000 0.453 158 S N 3.687 119.390 115.700 0.006 0.000 2.673 158 S HA 0.535 5.005 4.470 -0.001 0.000 0.256 158 S C -0.631 173.983 174.600 0.023 0.000 1.141 158 S CA -0.372 57.843 58.200 0.025 0.000 1.109 158 S CB 0.768 63.987 63.200 0.033 0.000 1.101 158 S HN 0.466 nan 8.310 nan 0.000 0.471 159 I N 2.790 123.385 120.570 0.041 0.000 2.352 159 I HA 0.446 4.616 4.170 -0.001 0.000 0.290 159 I C 0.491 176.653 176.117 0.076 0.000 1.036 159 I CA -0.347 60.985 61.300 0.053 0.000 1.336 159 I CB 1.100 39.156 38.000 0.093 0.000 1.407 159 I HN 0.654 nan 8.210 nan 0.000 0.497 160 A N 4.438 127.292 122.820 0.057 0.000 2.654 160 A HA 0.492 4.811 4.320 -0.001 0.000 0.345 160 A C 0.364 177.996 177.584 0.081 0.000 1.368 160 A CA -0.435 51.632 52.037 0.050 0.000 0.895 160 A CB -0.273 18.736 19.000 0.015 0.000 1.143 160 A HN 0.752 nan 8.150 nan 0.000 0.490 161 T N -0.544 114.091 114.554 0.135 0.000 3.393 161 T HA 0.593 4.943 4.350 -0.001 0.000 0.255 161 T C 0.831 175.599 174.700 0.113 0.000 1.008 161 T CA 0.503 62.712 62.100 0.181 0.000 1.053 161 T CB -0.416 68.696 68.868 0.407 0.000 1.120 161 T HN 2.177 nan 8.240 nan 0.000 0.538 162 A N 1.962 124.813 122.820 0.051 0.000 5.483 162 A HA -0.120 4.199 4.320 -0.001 0.000 0.309 162 A C 2.117 179.672 177.584 -0.049 0.000 1.898 162 A CA 1.164 53.189 52.037 -0.020 0.000 0.716 162 A CB -1.922 17.074 19.000 -0.007 0.000 1.309 162 A HN 1.722 nan 8.150 nan 0.000 0.380 163 A N -2.404 120.367 122.820 -0.082 0.000 2.131 163 A HA 0.167 4.486 4.320 -0.001 0.000 0.220 163 A C 1.894 179.497 177.584 0.033 0.000 1.158 163 A CA 2.683 54.711 52.037 -0.014 0.000 0.665 163 A CB -1.053 18.036 19.000 0.148 0.000 0.795 163 A HN 1.473 nan 8.150 nan 0.000 0.460 164 T N -0.553 114.005 114.554 0.007 0.000 3.081 164 T HA 0.013 4.362 4.350 -0.001 0.000 0.255 164 T C 1.998 176.631 174.700 -0.112 0.000 1.113 164 T CA 0.811 62.852 62.100 -0.098 0.000 1.082 164 T CB -0.049 68.709 68.868 -0.183 0.000 0.939 164 T HN 0.473 nan 8.240 nan 0.000 0.506 165 S N 1.758 117.466 115.700 0.014 0.000 2.378 165 S HA -0.199 4.270 4.470 -0.001 0.000 0.229 165 S C 2.481 177.116 174.600 0.059 0.000 1.052 165 S CA 1.661 59.907 58.200 0.076 0.000 1.084 165 S CB -1.039 62.191 63.200 0.052 0.000 0.950 165 S HN 0.684 nan 8.310 nan 0.000 0.440 166 G N 1.045 109.850 108.800 0.007 0.000 2.446 166 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 166 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 166 G C 1.470 176.361 174.900 -0.015 0.000 1.168 166 G CA 1.203 46.298 45.100 -0.008 0.000 0.771 166 G HN 0.450 nan 8.290 nan 0.000 0.551 167 V N 0.242 120.136 119.914 -0.034 0.000 2.343 167 V HA -0.191 3.928 4.120 -0.001 0.000 0.247 167 V C 2.394 178.497 176.094 0.015 0.000 1.051 167 V CA 2.212 64.495 62.300 -0.029 0.000 1.036 167 V CB -0.838 30.967 31.823 -0.031 0.000 0.654 167 V HN 0.538 nan 8.190 nan 0.000 0.451 168 H N -0.063 119.084 119.070 0.129 0.000 2.321 168 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 168 H C 2.426 177.805 175.328 0.086 0.000 1.087 168 H CA 1.517 57.707 56.048 0.237 0.000 1.319 168 H CB 0.069 30.000 29.762 0.282 0.000 1.379 168 H HN 0.393 nan 8.280 nan 0.000 0.501 169 N N 0.625 119.421 118.700 0.161 0.000 2.106 169 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 169 N C 2.009 177.494 175.510 -0.040 0.000 1.029 169 N CA 1.008 54.100 53.050 0.071 0.000 0.848 169 N CB -0.091 38.428 38.487 0.053 0.000 1.007 169 N HN 0.288 nan 8.380 nan 0.000 0.423 170 I N 1.112 121.624 120.570 -0.097 0.000 2.179 170 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 170 I C 2.495 178.409 176.117 -0.338 0.000 1.088 170 I CA 1.418 62.627 61.300 -0.152 0.000 1.357 170 I CB -0.549 37.397 38.000 -0.091 0.000 1.051 170 I HN 0.144 nan 8.210 nan 0.000 0.409 171 G N -0.548 107.832 108.800 -0.699 0.000 2.421 171 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 171 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 171 G C 1.564 175.878 174.900 -0.976 0.000 1.171 171 G CA 0.724 44.896 45.100 -1.546 0.000 0.775 171 G HN 0.397 nan 8.290 nan 0.000 0.543 172 H N 0.561 119.396 119.070 -0.393 0.000 2.495 172 H HA 0.127 4.682 4.556 -0.001 0.000 0.287 172 H C 2.836 178.112 175.328 -0.085 0.000 1.033 172 H CA 0.909 56.896 56.048 -0.102 0.000 1.307 172 H CB -0.056 29.710 29.762 0.007 0.000 1.401 172 H HN 0.409 nan 8.280 nan 0.000 0.555 173 A N 1.182 123.971 122.820 -0.051 0.000 1.873 173 A HA -0.039 4.281 4.320 -0.001 0.000 0.215 173 A C 2.714 180.268 177.584 -0.050 0.000 1.186 173 A CA 1.435 53.450 52.037 -0.037 0.000 0.616 173 A CB -0.758 18.212 19.000 -0.049 0.000 0.823 173 A HN 0.393 nan 8.150 nan 0.000 0.442 174 A N -0.187 122.568 122.820 -0.108 0.000 1.865 174 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 174 A C 2.227 179.793 177.584 -0.031 0.000 1.191 174 A CA 1.736 53.722 52.037 -0.084 0.000 0.623 174 A CB -0.532 18.378 19.000 -0.149 0.000 0.826 174 A HN 0.393 nan 8.150 nan 0.000 0.444 175 R N -0.365 120.111 120.500 -0.039 0.000 2.091 175 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 175 R C 2.056 178.418 176.300 0.103 0.000 1.136 175 R CA 1.553 57.685 56.100 0.054 0.000 0.959 175 R CB -1.050 29.297 30.300 0.079 0.000 0.856 175 R HN 0.686 nan 8.270 nan 0.000 0.437 176 I N 0.520 121.133 120.570 0.072 0.000 2.163 176 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 176 I C 2.313 178.490 176.117 0.101 0.000 1.085 176 I CA 1.414 62.757 61.300 0.073 0.000 1.347 176 I CB -0.316 37.705 38.000 0.035 0.000 1.044 176 I HN 0.054 nan 8.210 nan 0.000 0.408 177 I N 0.624 121.228 120.570 0.058 0.000 2.142 177 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 177 I C 2.803 178.962 176.117 0.070 0.000 1.078 177 I CA 1.511 62.838 61.300 0.045 0.000 1.343 177 I CB -0.559 37.447 38.000 0.010 0.000 1.046 177 I HN 0.175 nan 8.210 nan 0.000 0.405 178 A N -0.002 122.863 122.820 0.074 0.000 1.908 178 A HA -0.315 4.004 4.320 -0.001 0.000 0.218 178 A C 2.339 179.975 177.584 0.087 0.000 1.181 178 A CA 1.810 53.890 52.037 0.072 0.000 0.627 178 A CB -1.280 17.763 19.000 0.070 0.000 0.818 178 A HN 0.565 nan 8.150 nan 0.000 0.445 179 Y N -0.171 120.143 120.300 0.022 0.000 2.315 179 Y HA 0.056 4.605 4.550 -0.001 0.000 0.288 179 Y C 1.737 177.649 175.900 0.020 0.000 1.154 179 Y CA 1.669 59.784 58.100 0.025 0.000 1.229 179 Y CB -0.065 38.414 38.460 0.031 0.000 0.980 179 Y HN 0.533 nan 8.280 nan 0.000 0.540 180 G N -1.052 107.833 108.800 0.141 0.000 2.184 180 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.206 180 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.206 180 G C 0.789 175.771 174.900 0.137 0.000 0.995 180 G CA 0.357 45.503 45.100 0.077 0.000 0.651 180 G HN 0.400 nan 8.290 nan 0.000 0.511 181 D N 0.631 121.161 120.400 0.217 0.000 2.183 181 D HA 0.362 5.002 4.640 -0.001 0.000 0.203 181 D C 1.566 177.906 176.300 0.066 0.000 0.969 181 D CA 1.723 55.807 54.000 0.141 0.000 0.842 181 D CB 0.186 41.050 40.800 0.106 0.000 0.957 181 D HN 0.936 nan 8.370 nan 0.000 0.484 182 A N -0.342 122.506 122.820 0.048 0.000 2.486 182 A HA 0.499 4.818 4.320 -0.001 0.000 0.289 182 A C -0.150 177.415 177.584 -0.031 0.000 1.176 182 A CA -0.555 51.484 52.037 0.002 0.000 0.757 182 A CB 1.611 20.606 19.000 -0.008 0.000 1.337 182 A HN -0.238 nan 8.150 nan 0.000 0.423 183 D N -1.261 119.079 120.400 -0.100 0.000 2.531 183 D HA 0.284 4.924 4.640 -0.001 0.000 0.263 183 D C -0.196 175.941 176.300 -0.271 0.000 1.057 183 D CA 1.029 54.897 54.000 -0.220 0.000 0.909 183 D CB 1.087 41.654 40.800 -0.388 0.000 1.236 183 D HN 0.221 nan 8.370 nan 0.000 0.494 184 V N 1.573 121.365 119.914 -0.203 0.000 2.925 184 V HA 0.540 4.659 4.120 -0.001 0.000 0.311 184 V C -0.797 175.250 176.094 -0.078 0.000 1.104 184 V CA -0.598 61.620 62.300 -0.137 0.000 0.954 184 V CB 2.829 34.575 31.823 -0.128 0.000 1.022 184 V HN -0.028 nan 8.190 nan 0.000 0.427 185 M N 3.531 123.096 119.600 -0.059 0.000 2.277 185 M HA 0.423 4.903 4.480 -0.001 0.000 0.282 185 M C -1.053 175.216 176.300 -0.052 0.000 1.074 185 M CA -0.362 54.909 55.300 -0.047 0.000 0.954 185 M CB 1.984 34.563 32.600 -0.035 0.000 1.672 185 M HN 0.417 nan 8.290 nan 0.000 0.471 186 V N 1.727 121.605 119.914 -0.059 0.000 2.498 186 V HA 0.934 5.053 4.120 -0.001 0.000 0.279 186 V C 0.323 176.390 176.094 -0.044 0.000 1.048 186 V CA -0.590 61.669 62.300 -0.067 0.000 0.967 186 V CB 0.792 32.560 31.823 -0.091 0.000 0.988 186 V HN 0.950 nan 8.190 nan 0.000 0.473 187 A N 2.846 125.641 122.820 -0.043 0.000 2.572 187 A HA 1.053 5.372 4.320 -0.001 0.000 0.295 187 A C 0.011 177.576 177.584 -0.032 0.000 1.072 187 A CA 0.038 52.057 52.037 -0.030 0.000 0.691 187 A CB 1.959 20.937 19.000 -0.037 0.000 1.291 187 A HN 1.911 nan 8.150 nan 0.000 0.404 188 G N -0.889 107.901 108.800 -0.016 0.000 2.398 188 G HA2 0.665 4.624 3.960 -0.001 0.000 0.251 188 G HA3 0.665 4.624 3.960 -0.001 0.000 0.251 188 G C -0.263 174.643 174.900 0.010 0.000 1.277 188 G CA 0.374 45.463 45.100 -0.019 0.000 0.927 188 G HN 2.138 nan 8.290 nan 0.000 0.477 189 G N -1.430 107.380 108.800 0.016 0.000 2.690 189 G HA2 0.951 4.911 3.960 -0.001 0.000 0.291 189 G HA3 0.951 4.911 3.960 -0.001 0.000 0.291 189 G C -1.022 173.927 174.900 0.082 0.000 1.403 189 G CA 0.431 45.563 45.100 0.052 0.000 0.864 189 G HN 2.016 nan 8.290 nan 0.000 0.480 190 A N 0.027 122.940 122.820 0.155 0.000 2.455 190 A HA 0.892 5.211 4.320 -0.001 0.000 0.300 190 A C -1.032 176.717 177.584 0.275 0.000 1.040 190 A CA -0.527 51.645 52.037 0.225 0.000 0.697 190 A CB 2.332 21.482 19.000 0.251 0.000 1.265 190 A HN 0.796 nan 8.150 nan 0.000 0.407 191 E N 0.617 120.957 120.200 0.234 0.000 2.352 191 E HA 0.566 4.916 4.350 -0.001 0.000 0.280 191 E C -1.336 175.384 176.600 0.199 0.000 0.930 191 E CA -0.425 56.063 56.400 0.146 0.000 0.765 191 E CB 1.524 31.243 29.700 0.032 0.000 1.219 191 E HN 0.331 nan 8.360 nan 0.000 0.434 192 K N 3.146 123.616 120.400 0.117 0.000 3.157 192 K HA 0.439 4.758 4.320 -0.001 0.000 0.173 192 K C -1.083 175.539 176.600 0.037 0.000 1.127 192 K CA -0.003 56.343 56.287 0.097 0.000 0.849 192 K CB 0.806 33.252 32.500 -0.090 0.000 1.038 192 K HN 0.512 nan 8.250 nan 0.000 0.603 193 A N 0.728 123.585 122.820 0.061 0.000 2.379 193 A HA 0.074 4.394 4.320 -0.001 0.000 0.236 193 A C 0.477 178.133 177.584 0.120 0.000 1.272 193 A CA -0.036 52.042 52.037 0.069 0.000 0.886 193 A CB -0.088 18.971 19.000 0.098 0.000 0.962 193 A HN 0.357 nan 8.150 nan 0.000 0.504 194 S N 1.396 117.186 115.700 0.151 0.000 4.120 194 S HA 0.356 4.825 4.470 -0.001 0.000 0.215 194 S C 0.367 175.173 174.600 0.343 0.000 1.347 194 S CA 0.187 58.538 58.200 0.252 0.000 0.889 194 S CB -1.033 62.354 63.200 0.312 0.000 1.585 194 S HN 0.646 nan 8.310 nan 0.000 0.447 195 T N -1.820 112.824 114.554 0.149 0.000 2.888 195 T HA 0.593 4.942 4.350 -0.001 0.000 0.288 195 T C -2.582 171.870 174.700 -0.413 0.000 1.063 195 T CA -2.154 59.895 62.100 -0.086 0.000 1.010 195 T CB 1.301 70.113 68.868 -0.094 0.000 1.214 195 T HN -0.096 nan 8.240 nan 0.000 0.533 196 P HA -0.041 nan 4.420 nan 0.000 0.216 196 P C 1.542 178.762 177.300 -0.132 0.000 1.153 196 P CA 0.641 63.338 63.100 -0.672 0.000 0.858 196 P CB -0.007 31.427 31.700 -0.443 0.000 0.789 197 L N -1.141 120.021 121.223 -0.102 0.000 2.109 197 L HA 0.043 4.383 4.340 -0.001 0.000 0.207 197 L C 2.372 179.232 176.870 -0.017 0.000 1.086 197 L CA 1.921 56.738 54.840 -0.038 0.000 0.760 197 L CB -1.697 40.327 42.059 -0.059 0.000 0.910 197 L HN -0.034 nan 8.230 nan 0.000 0.437 198 G N -1.389 107.416 108.800 0.008 0.000 2.414 198 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.215 198 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.215 198 G C 1.542 176.575 174.900 0.222 0.000 1.188 198 G CA 1.034 46.208 45.100 0.123 0.000 0.783 198 G HN 0.246 nan 8.290 nan 0.000 0.537 199 V N 1.465 121.466 119.914 0.146 0.000 2.323 199 V HA 0.012 4.131 4.120 -0.001 0.000 0.244 199 V C 3.144 179.377 176.094 0.233 0.000 1.041 199 V CA 1.932 64.331 62.300 0.165 0.000 1.025 199 V CB -1.139 30.767 31.823 0.138 0.000 0.656 199 V HN 0.420 nan 8.190 nan 0.000 0.451 200 G N 0.132 109.114 108.800 0.304 0.000 2.418 200 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.217 200 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.217 200 G C 1.615 176.598 174.900 0.137 0.000 1.158 200 G CA 0.971 46.262 45.100 0.319 0.000 0.771 200 G HN 0.582 nan 8.290 nan 0.000 0.545 201 G N 0.221 109.064 108.800 0.072 0.000 2.404 201 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.215 201 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.215 201 G C 1.519 176.392 174.900 -0.045 0.000 1.174 201 G CA 0.529 45.606 45.100 -0.039 0.000 0.780 201 G HN 0.321 nan 8.290 nan 0.000 0.537 202 F N 1.513 121.517 119.950 0.089 0.000 2.456 202 F HA 0.197 4.724 4.527 -0.001 0.000 0.298 202 F C 2.664 178.487 175.800 0.038 0.000 1.104 202 F CA 0.479 58.547 58.000 0.113 0.000 1.435 202 F CB -0.084 38.979 39.000 0.105 0.000 1.078 202 F HN 0.178 nan 8.300 nan 0.000 0.546 203 G N -0.783 108.128 108.800 0.185 0.000 2.430 203 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.216 203 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.216 203 G C 1.871 176.820 174.900 0.080 0.000 1.146 203 G CA 0.625 45.782 45.100 0.096 0.000 0.793 203 G HN 0.365 nan 8.290 nan 0.000 0.537 204 A N 1.009 123.874 122.820 0.077 0.000 2.015 204 A HA 0.395 4.715 4.320 -0.001 0.000 0.219 204 A C 2.561 180.181 177.584 0.059 0.000 1.163 204 A CA 1.814 53.878 52.037 0.046 0.000 0.646 204 A CB -0.380 18.633 19.000 0.022 0.000 0.806 204 A HN 0.650 nan 8.150 nan 0.000 0.448 205 A N -1.449 121.432 122.820 0.101 0.000 2.208 205 A HA 0.240 4.560 4.320 -0.001 0.000 0.209 205 A C 1.200 178.858 177.584 0.124 0.000 1.161 205 A CA 0.555 52.667 52.037 0.126 0.000 0.782 205 A CB -0.303 18.828 19.000 0.217 0.000 0.816 205 A HN 0.484 nan 8.150 nan 0.000 0.477 206 R N -3.038 117.523 120.500 0.101 0.000 3.776 206 R HA -0.235 4.104 4.340 -0.001 0.000 0.312 206 R C 0.890 177.244 176.300 0.091 0.000 1.181 206 R CA 0.520 56.664 56.100 0.074 0.000 0.836 206 R CB -2.231 28.103 30.300 0.058 0.000 1.324 206 R HN 0.667 nan 8.270 nan 0.000 0.501 207 A N -0.188 122.713 122.820 0.135 0.000 2.267 207 A HA 0.226 4.545 4.320 -0.001 0.000 0.213 207 A C 0.527 178.024 177.584 -0.145 0.000 1.192 207 A CA 0.202 52.338 52.037 0.164 0.000 0.851 207 A CB 0.387 19.680 19.000 0.489 0.000 0.881 207 A HN 0.063 nan 8.150 nan 0.000 0.494 208 L N -0.414 120.667 121.223 -0.237 0.000 2.375 208 L HA 0.449 4.789 4.340 -0.001 0.000 0.268 208 L C 0.954 177.698 176.870 -0.210 0.000 1.058 208 L CA -0.249 54.328 54.840 -0.438 0.000 0.803 208 L CB 1.408 43.243 42.059 -0.374 0.000 1.212 208 L HN 0.172 nan 8.230 nan 0.000 0.451 209 S N 0.308 115.899 115.700 -0.182 0.000 2.600 209 S HA 0.265 4.734 4.470 -0.001 0.000 0.265 209 S C 0.619 175.255 174.600 0.060 0.000 1.325 209 S CA 0.071 58.280 58.200 0.014 0.000 1.002 209 S CB 0.591 63.888 63.200 0.163 0.000 0.921 209 S HN 0.701 nan 8.310 nan 0.000 0.554 210 T N 1.601 116.247 114.554 0.154 0.000 3.087 210 T HA 0.258 4.607 4.350 -0.001 0.000 0.283 210 T C 0.609 175.460 174.700 0.251 0.000 0.956 210 T CA -0.372 61.832 62.100 0.173 0.000 0.894 210 T CB -0.084 68.831 68.868 0.078 0.000 1.160 210 T HN 0.626 nan 8.240 nan 0.000 0.532 211 R N 2.595 123.236 120.500 0.235 0.000 3.955 211 R HA 0.095 4.434 4.340 -0.001 0.000 0.170 211 R C 0.840 177.095 176.300 -0.076 0.000 1.821 211 R CA 0.084 56.217 56.100 0.056 0.000 1.329 211 R CB -0.409 29.873 30.300 -0.030 0.000 1.345 211 R HN 0.161 nan 8.270 nan 0.000 0.763 212 N N 1.253 120.006 118.700 0.089 0.000 2.459 212 N HA -0.143 4.597 4.740 -0.001 0.000 0.181 212 N C 0.496 175.960 175.510 -0.076 0.000 1.046 212 N CA 1.144 54.226 53.050 0.053 0.000 0.904 212 N CB 0.178 38.778 38.487 0.188 0.000 0.964 212 N HN 0.627 nan 8.380 nan 0.000 0.444 213 D N -0.640 119.718 120.400 -0.070 0.000 2.317 213 D HA -0.045 4.594 4.640 -0.001 0.000 0.211 213 D C 0.238 176.468 176.300 -0.116 0.000 0.966 213 D CA 0.571 54.529 54.000 -0.070 0.000 0.876 213 D CB -0.286 40.489 40.800 -0.041 0.000 0.927 213 D HN 0.140 nan 8.370 nan 0.000 0.519 214 N N -0.513 118.073 118.700 -0.191 0.000 2.751 214 N HA 0.112 4.851 4.740 -0.001 0.000 0.234 214 N C -2.336 172.945 175.510 -0.382 0.000 1.403 214 N CA -1.133 51.787 53.050 -0.217 0.000 0.747 214 N CB 1.193 39.597 38.487 -0.137 0.000 1.326 214 N HN -0.246 nan 8.380 nan 0.000 0.532 215 P HA -0.202 nan 4.420 nan 0.000 0.218 215 P C 1.088 178.110 177.300 -0.464 0.000 1.148 215 P CA 1.290 63.808 63.100 -0.971 0.000 0.822 215 P CB 0.295 31.613 31.700 -0.636 0.000 0.784 216 Q N -0.821 118.821 119.800 -0.263 0.000 2.167 216 Q HA -0.048 4.292 4.340 -0.001 0.000 0.202 216 Q C 1.926 177.857 176.000 -0.116 0.000 0.970 216 Q CA 1.637 57.355 55.803 -0.141 0.000 0.855 216 Q CB -0.598 28.079 28.738 -0.100 0.000 0.911 216 Q HN 0.226 nan 8.270 nan 0.000 0.438 217 A N 0.468 123.206 122.820 -0.137 0.000 2.275 217 A HA 0.350 4.669 4.320 -0.001 0.000 0.212 217 A C 2.149 179.683 177.584 -0.084 0.000 1.201 217 A CA 0.749 52.733 52.037 -0.088 0.000 0.843 217 A CB -0.122 18.834 19.000 -0.073 0.000 0.873 217 A HN 0.293 nan 8.150 nan 0.000 0.492 218 A N -0.285 122.457 122.820 -0.131 0.000 1.883 218 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 218 A C 1.642 179.238 177.584 0.020 0.000 1.186 218 A CA 1.497 53.510 52.037 -0.041 0.000 0.624 218 A CB -0.695 18.298 19.000 -0.013 0.000 0.822 218 A HN 0.400 nan 8.150 nan 0.000 0.444 219 S N 0.747 116.455 115.700 0.013 0.000 2.414 219 S HA 0.359 4.828 4.470 -0.001 0.000 0.290 219 S C 0.328 174.893 174.600 -0.059 0.000 1.160 219 S CA -0.503 57.690 58.200 -0.013 0.000 1.069 219 S CB -0.253 62.943 63.200 -0.007 0.000 1.012 219 S HN 0.486 nan 8.310 nan 0.000 0.510 220 R N 3.458 123.907 120.500 -0.085 0.000 2.638 220 R HA 0.311 4.650 4.340 -0.001 0.000 0.261 220 R C -3.285 172.909 176.300 -0.176 0.000 1.515 220 R CA -1.818 54.224 56.100 -0.098 0.000 1.623 220 R CB 0.045 30.317 30.300 -0.045 0.000 1.347 220 R HN 0.272 nan 8.270 nan 0.000 0.705 221 P HA -0.158 nan 4.420 nan 0.000 0.263 221 P C 0.284 177.295 177.300 -0.482 0.000 1.175 221 P CA 0.482 63.154 63.100 -0.714 0.000 0.761 221 P CB 0.148 31.130 31.700 -1.197 0.000 0.794 222 W N -0.989 120.171 121.300 -0.233 0.000 2.086 222 W HA -0.218 4.441 4.660 -0.001 0.000 0.247 222 W C 0.396 176.854 176.519 -0.101 0.000 0.986 222 W CA 0.761 57.956 57.345 -0.250 0.000 0.466 222 W CB -2.037 27.057 29.460 -0.610 0.000 1.993 222 W HN 0.411 nan 8.180 nan 0.000 1.433 223 D N 1.737 122.183 120.400 0.076 0.000 2.399 223 D HA 0.059 4.698 4.640 -0.001 0.000 0.241 223 D C 1.240 177.580 176.300 0.065 0.000 1.133 223 D CA 0.633 54.678 54.000 0.076 0.000 0.890 223 D CB 0.879 41.700 40.800 0.035 0.000 1.201 223 D HN 0.071 nan 8.370 nan 0.000 0.432 224 K N 1.799 122.244 120.400 0.075 0.000 2.209 224 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 224 K C 1.316 177.943 176.600 0.044 0.000 1.048 224 K CA 1.075 57.400 56.287 0.064 0.000 0.940 224 K CB 0.163 32.701 32.500 0.063 0.000 0.729 224 K HN 0.485 nan 8.250 nan 0.000 0.451 225 E N 0.693 120.915 120.200 0.037 0.000 2.476 225 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 225 E C -0.548 176.063 176.600 0.017 0.000 1.064 225 E CA -0.205 56.211 56.400 0.026 0.000 0.866 225 E CB 0.271 29.985 29.700 0.024 0.000 0.952 225 E HN 0.252 nan 8.360 nan 0.000 0.492 226 R N 1.756 122.260 120.500 0.008 0.000 2.698 226 R HA 0.020 4.359 4.340 -0.001 0.000 0.266 226 R C 0.073 176.379 176.300 0.012 0.000 1.026 226 R CA 0.462 56.559 56.100 -0.004 0.000 1.102 226 R CB 0.102 30.380 30.300 -0.038 0.000 0.978 226 R HN -0.021 nan 8.270 nan 0.000 0.436 227 D N 0.098 120.508 120.400 0.017 0.000 2.760 227 D HA 0.226 4.865 4.640 -0.001 0.000 0.314 227 D C 0.192 176.504 176.300 0.020 0.000 1.464 227 D CA -0.116 53.900 54.000 0.025 0.000 0.797 227 D CB 0.502 41.321 40.800 0.031 0.000 1.149 227 D HN 0.844 nan 8.370 nan 0.000 0.455 228 G N 0.551 109.365 108.800 0.023 0.000 2.515 228 G HA2 0.154 4.114 3.960 -0.001 0.000 0.686 228 G HA3 0.154 4.114 3.960 -0.001 0.000 0.686 228 G C -0.384 174.523 174.900 0.012 0.000 1.274 228 G CA -0.707 44.408 45.100 0.024 0.000 0.874 228 G HN 0.363 nan 8.290 nan 0.000 0.631 229 F N -0.213 119.734 119.950 -0.005 0.000 2.435 229 F HA 0.744 5.270 4.527 -0.001 0.000 0.316 229 F C 0.424 176.208 175.800 -0.026 0.000 1.220 229 F CA -0.910 57.068 58.000 -0.036 0.000 1.241 229 F CB 0.675 39.658 39.000 -0.028 0.000 1.234 229 F HN 0.491 nan 8.300 nan 0.000 0.569 230 V N 3.062 123.117 119.914 0.235 0.000 2.555 230 V HA 0.305 4.425 4.120 -0.001 0.000 0.302 230 V C -0.346 175.909 176.094 0.269 0.000 1.038 230 V CA -0.923 61.448 62.300 0.119 0.000 0.887 230 V CB 1.241 33.180 31.823 0.194 0.000 0.991 230 V HN 0.719 nan 8.190 nan 0.000 0.434 231 L N 3.807 125.084 121.223 0.090 0.000 2.380 231 L HA 0.737 5.077 4.340 -0.001 0.000 0.273 231 L C 0.635 177.576 176.870 0.119 0.000 1.138 231 L CA 0.641 55.565 54.840 0.140 0.000 0.832 231 L CB 0.845 42.935 42.059 0.052 0.000 1.124 231 L HN 0.868 nan 8.230 nan 0.000 0.454 232 G N 3.206 112.072 108.800 0.111 0.000 2.591 232 G HA2 0.577 4.536 3.960 -0.001 0.000 0.306 232 G HA3 0.577 4.536 3.960 -0.001 0.000 0.306 232 G C -1.421 173.529 174.900 0.084 0.000 1.334 232 G CA -0.537 44.621 45.100 0.096 0.000 0.981 232 G HN 0.499 nan 8.290 nan 0.000 0.491 233 D N -0.234 120.222 120.400 0.093 0.000 2.228 233 D HA 0.781 5.420 4.640 -0.001 0.000 0.247 233 D C 0.555 176.867 176.300 0.019 0.000 0.995 233 D CA 0.322 54.396 54.000 0.123 0.000 0.903 233 D CB 2.136 43.076 40.800 0.232 0.000 1.205 233 D HN 0.898 nan 8.370 nan 0.000 0.459 234 G N -1.002 107.807 108.800 0.016 0.000 2.324 234 G HA2 0.594 4.553 3.960 -0.001 0.000 0.293 234 G HA3 0.594 4.553 3.960 -0.001 0.000 0.293 234 G C -2.026 172.868 174.900 -0.010 0.000 1.297 234 G CA -0.154 44.876 45.100 -0.116 0.000 0.853 234 G HN 0.669 nan 8.290 nan 0.000 0.535 235 A N -1.356 121.442 122.820 -0.037 0.000 2.547 235 A HA 0.969 5.288 4.320 -0.001 0.000 0.297 235 A C -0.230 177.340 177.584 -0.022 0.000 1.056 235 A CA 0.287 52.332 52.037 0.014 0.000 0.688 235 A CB 1.729 20.761 19.000 0.053 0.000 1.282 235 A HN 2.350 nan 8.150 nan 0.000 0.400 236 G N 1.523 110.303 108.800 -0.033 0.000 2.643 236 G HA2 0.621 4.581 3.960 -0.001 0.000 0.305 236 G HA3 0.621 4.581 3.960 -0.001 0.000 0.305 236 G C -0.958 173.902 174.900 -0.066 0.000 1.387 236 G CA -0.447 44.606 45.100 -0.078 0.000 0.982 236 G HN 0.507 nan 8.290 nan 0.000 0.501 237 M N 2.404 121.956 119.600 -0.079 0.000 2.378 237 M HA 0.501 4.980 4.480 -0.001 0.000 0.289 237 M C -0.997 175.242 176.300 -0.103 0.000 1.136 237 M CA -0.495 54.762 55.300 -0.071 0.000 0.917 237 M CB 1.968 34.540 32.600 -0.047 0.000 1.669 237 M HN 0.439 nan 8.290 nan 0.000 0.461 238 L N 1.069 122.233 121.223 -0.097 0.000 2.388 238 L HA 0.835 5.174 4.340 -0.001 0.000 0.264 238 L C -0.499 176.325 176.870 -0.076 0.000 0.998 238 L CA -1.293 53.479 54.840 -0.113 0.000 0.817 238 L CB 1.940 43.921 42.059 -0.130 0.000 1.338 238 L HN 0.283 nan 8.230 nan 0.000 0.414 239 V N 3.438 123.314 119.914 -0.063 0.000 2.406 239 V HA 0.382 4.501 4.120 -0.001 0.000 0.272 239 V C 0.169 176.253 176.094 -0.016 0.000 1.043 239 V CA -0.121 62.154 62.300 -0.041 0.000 0.915 239 V CB 1.352 33.158 31.823 -0.028 0.000 0.988 239 V HN 0.480 nan 8.190 nan 0.000 0.466 240 L N 5.894 127.105 121.223 -0.020 0.000 2.325 240 L HA 0.762 5.102 4.340 -0.001 0.000 0.278 240 L C -0.007 176.859 176.870 -0.008 0.000 1.023 240 L CA -0.234 54.603 54.840 -0.005 0.000 0.811 240 L CB 1.684 43.733 42.059 -0.016 0.000 1.249 240 L HN 0.853 nan 8.230 nan 0.000 0.431 241 E N 1.333 121.540 120.200 0.013 0.000 2.407 241 E HA 0.264 4.614 4.350 -0.001 0.000 0.279 241 E C -1.471 175.159 176.600 0.050 0.000 1.012 241 E CA -0.938 55.468 56.400 0.010 0.000 0.800 241 E CB 1.639 31.349 29.700 0.016 0.000 1.276 241 E HN 0.379 nan 8.360 nan 0.000 0.452 242 E N 1.865 122.093 120.200 0.046 0.000 2.376 242 E HA -0.062 4.288 4.350 -0.001 0.000 0.266 242 E C -0.048 176.680 176.600 0.213 0.000 1.009 242 E CA 0.053 56.517 56.400 0.107 0.000 0.902 242 E CB 0.366 30.115 29.700 0.083 0.000 0.972 242 E HN 0.617 nan 8.360 nan 0.000 0.439 243 Y N 4.784 125.118 120.300 0.057 0.000 1.967 243 Y HA -0.326 4.223 4.550 -0.001 0.000 0.260 243 Y C 1.764 177.702 175.900 0.062 0.000 1.181 243 Y CA 2.345 60.478 58.100 0.054 0.000 1.097 243 Y CB -0.154 38.330 38.460 0.039 0.000 0.934 243 Y HN 0.607 nan 8.280 nan 0.000 0.492 244 E N -1.066 119.208 120.200 0.123 0.000 2.160 244 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 244 E C 2.315 178.948 176.600 0.055 0.000 0.991 244 E CA 1.447 57.842 56.400 -0.008 0.000 0.810 244 E CB -0.783 28.910 29.700 -0.013 0.000 0.742 244 E HN 0.663 nan 8.360 nan 0.000 0.466 245 H N 0.338 119.430 119.070 0.037 0.000 2.395 245 H HA 0.096 4.652 4.556 -0.001 0.000 0.299 245 H C 1.758 177.109 175.328 0.038 0.000 1.070 245 H CA 1.400 57.467 56.048 0.032 0.000 1.356 245 H CB 0.279 30.065 29.762 0.040 0.000 1.401 245 H HN 0.108 nan 8.280 nan 0.000 0.524 246 A N 1.499 124.459 122.820 0.235 0.000 1.832 246 A HA -0.134 4.185 4.320 -0.001 0.000 0.214 246 A C 2.524 180.148 177.584 0.067 0.000 1.200 246 A CA 1.468 53.609 52.037 0.173 0.000 0.610 246 A CB -0.446 18.678 19.000 0.207 0.000 0.842 246 A HN 0.383 nan 8.150 nan 0.000 0.444 247 K N -0.270 120.164 120.400 0.057 0.000 2.015 247 K HA -0.252 4.067 4.320 -0.001 0.000 0.216 247 K C 2.128 178.698 176.600 -0.050 0.000 1.052 247 K CA 2.122 58.397 56.287 -0.020 0.000 0.937 247 K CB -0.234 32.190 32.500 -0.126 0.000 0.719 247 K HN 0.479 nan 8.250 nan 0.000 0.446 248 K N 1.364 121.720 120.400 -0.074 0.000 2.442 248 K HA -0.187 4.132 4.320 -0.001 0.000 0.200 248 K C 1.421 177.961 176.600 -0.100 0.000 1.045 248 K CA 1.495 57.727 56.287 -0.093 0.000 0.937 248 K CB 0.051 32.482 32.500 -0.114 0.000 0.757 248 K HN 0.224 nan 8.250 nan 0.000 0.474 249 R N -1.589 118.855 120.500 -0.094 0.000 2.535 249 R HA 0.209 4.548 4.340 -0.001 0.000 0.323 249 R C 0.430 176.709 176.300 -0.035 0.000 0.979 249 R CA 0.239 56.292 56.100 -0.078 0.000 1.120 249 R CB 0.083 30.319 30.300 -0.108 0.000 1.306 249 R HN 0.078 nan 8.270 nan 0.000 0.540 250 G N 1.479 110.263 108.800 -0.026 0.000 2.369 250 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.286 250 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.286 250 G C 0.247 175.144 174.900 -0.004 0.000 0.938 250 G CA 0.386 45.478 45.100 -0.013 0.000 1.271 250 G HN 0.686 nan 8.290 nan 0.000 0.488 251 A N 0.362 123.190 122.820 0.013 0.000 2.322 251 A HA 0.731 5.050 4.320 -0.001 0.000 0.269 251 A C 0.772 178.352 177.584 -0.006 0.000 1.094 251 A CA 0.197 52.245 52.037 0.018 0.000 0.807 251 A CB 0.482 19.515 19.000 0.055 0.000 1.047 251 A HN 1.382 nan 8.150 nan 0.000 0.487 252 K N 1.511 121.886 120.400 -0.043 0.000 2.322 252 K HA 0.472 4.792 4.320 -0.001 0.000 0.283 252 K C -1.170 175.351 176.600 -0.131 0.000 1.042 252 K CA 0.232 56.444 56.287 -0.125 0.000 0.958 252 K CB 0.411 32.792 32.500 -0.198 0.000 0.984 252 K HN 0.471 nan 8.250 nan 0.000 0.473 253 I N 5.485 125.979 120.570 -0.127 0.000 2.354 253 I HA 0.121 4.291 4.170 -0.001 0.000 0.286 253 I C -0.127 175.935 176.117 -0.091 0.000 1.007 253 I CA -0.881 60.389 61.300 -0.049 0.000 1.167 253 I CB 0.929 38.941 38.000 0.020 0.000 1.320 253 I HN 0.789 nan 8.210 nan 0.000 0.458 254 Y N 5.139 125.407 120.300 -0.053 0.000 2.286 254 Y HA 0.212 4.761 4.550 -0.001 0.000 0.293 254 Y C 1.294 177.139 175.900 -0.092 0.000 1.124 254 Y CA 0.757 58.805 58.100 -0.087 0.000 1.178 254 Y CB 0.174 38.556 38.460 -0.131 0.000 1.010 254 Y HN 0.672 nan 8.280 nan 0.000 0.536 255 A N -0.590 122.285 122.820 0.093 0.000 2.438 255 A HA 0.488 4.807 4.320 -0.001 0.000 0.301 255 A C -1.641 175.962 177.584 0.032 0.000 1.101 255 A CA -0.824 51.236 52.037 0.038 0.000 0.621 255 A CB 0.761 19.780 19.000 0.032 0.000 1.350 255 A HN 0.042 nan 8.150 nan 0.000 0.496 256 E N 0.065 120.292 120.200 0.044 0.000 2.199 256 E HA 0.602 4.951 4.350 -0.001 0.000 0.269 256 E C -1.496 175.174 176.600 0.118 0.000 0.899 256 E CA -0.540 55.864 56.400 0.006 0.000 0.772 256 E CB 1.512 31.156 29.700 -0.094 0.000 1.155 256 E HN 0.610 nan 8.360 nan 0.000 0.408 257 L N 6.500 127.764 121.223 0.069 0.000 2.261 257 L HA 0.210 4.550 4.340 -0.001 0.000 0.289 257 L C 0.640 177.475 176.870 -0.057 0.000 1.059 257 L CA -0.311 54.507 54.840 -0.037 0.000 0.816 257 L CB 0.982 43.007 42.059 -0.058 0.000 1.191 257 L HN 0.749 nan 8.230 nan 0.000 0.431 258 V N 1.481 121.358 119.914 -0.061 0.000 3.085 258 V HA 0.508 4.628 4.120 -0.001 0.000 0.245 258 V C 0.690 176.780 176.094 -0.007 0.000 1.114 258 V CA 0.617 62.919 62.300 0.004 0.000 1.108 258 V CB 0.175 32.059 31.823 0.101 0.000 0.798 258 V HN 0.690 nan 8.190 nan 0.000 0.471 259 G N -0.481 108.293 108.800 -0.044 0.000 2.660 259 G HA2 0.622 4.581 3.960 -0.001 0.000 0.294 259 G HA3 0.622 4.581 3.960 -0.001 0.000 0.294 259 G C -2.192 172.735 174.900 0.045 0.000 1.369 259 G CA -0.615 44.482 45.100 -0.006 0.000 0.912 259 G HN 0.213 nan 8.290 nan 0.000 0.479 260 F N 0.848 120.731 119.950 -0.112 0.000 2.607 260 F HA 0.733 5.259 4.527 -0.001 0.000 0.322 260 F C -0.209 175.554 175.800 -0.062 0.000 1.176 260 F CA -1.125 56.809 58.000 -0.111 0.000 0.977 260 F CB 1.932 40.847 39.000 -0.142 0.000 1.242 260 F HN 0.811 nan 8.300 nan 0.000 0.465 261 G N 6.386 114.982 108.800 -0.339 0.000 2.617 261 G HA2 0.674 4.634 3.960 -0.001 0.000 0.306 261 G HA3 0.674 4.634 3.960 -0.001 0.000 0.306 261 G C -1.654 173.001 174.900 -0.407 0.000 1.360 261 G CA -0.939 43.943 45.100 -0.364 0.000 0.983 261 G HN 0.606 nan 8.290 nan 0.000 0.496 262 M N 1.081 120.478 119.600 -0.337 0.000 2.644 262 M HA 0.772 5.251 4.480 -0.001 0.000 0.304 262 M C 0.023 176.294 176.300 -0.049 0.000 1.215 262 M CA -0.904 54.315 55.300 -0.135 0.000 0.871 262 M CB 2.654 35.192 32.600 -0.104 0.000 1.740 262 M HN 0.711 nan 8.290 nan 0.000 0.464 263 S N -0.033 115.680 115.700 0.021 0.000 2.672 263 S HA 0.807 5.276 4.470 -0.001 0.000 0.271 263 S C -1.353 173.264 174.600 0.029 0.000 1.171 263 S CA -0.741 57.461 58.200 0.004 0.000 0.817 263 S CB 2.158 65.347 63.200 -0.018 0.000 1.150 263 S HN 0.674 nan 8.310 nan 0.000 0.478 264 S N -0.031 115.675 115.700 0.009 0.000 2.548 264 S HA 0.477 4.946 4.470 -0.001 0.000 0.276 264 S C -0.499 174.105 174.600 0.007 0.000 1.129 264 S CA -0.557 57.657 58.200 0.023 0.000 0.931 264 S CB 1.829 65.047 63.200 0.029 0.000 1.068 264 S HN 0.718 nan 8.310 nan 0.000 0.480 265 D N 2.336 122.746 120.400 0.017 0.000 2.137 265 D HA 0.164 4.803 4.640 -0.001 0.000 0.202 265 D C 1.199 177.546 176.300 0.078 0.000 0.970 265 D CA 1.326 55.339 54.000 0.021 0.000 0.837 265 D CB -0.160 40.660 40.800 0.033 0.000 0.981 265 D HN 0.893 nan 8.370 nan 0.000 0.475 266 A N -0.826 122.044 122.820 0.083 0.000 2.687 266 A HA -0.276 4.043 4.320 -0.001 0.000 0.299 266 A C 0.452 178.124 177.584 0.146 0.000 1.497 266 A CA 1.545 53.630 52.037 0.080 0.000 0.751 266 A CB -2.197 16.833 19.000 0.050 0.000 1.048 266 A HN 0.525 nan 8.150 nan 0.000 0.464 267 Y N -1.460 118.847 120.300 0.012 0.000 3.208 267 Y HA 0.505 5.054 4.550 -0.001 0.000 0.205 267 Y C 0.545 176.494 175.900 0.080 0.000 0.923 267 Y CA 1.115 59.237 58.100 0.037 0.000 1.596 267 Y CB 0.594 39.076 38.460 0.036 0.000 1.478 267 Y HN 0.741 nan 8.280 nan 0.000 0.409 268 H N 0.695 119.803 119.070 0.064 0.000 2.996 268 H HA 0.278 4.833 4.556 -0.001 0.000 0.368 268 H C 0.955 176.282 175.328 -0.001 0.000 1.185 268 H CA -0.162 55.843 56.048 -0.071 0.000 1.160 268 H CB 1.503 31.205 29.762 -0.101 0.000 1.820 268 H HN 0.283 nan 8.280 nan 0.000 0.547 269 M N 1.753 121.017 119.600 -0.561 0.000 2.086 269 M HA -0.046 4.433 4.480 -0.001 0.000 0.261 269 M C 0.401 176.585 176.300 -0.194 0.000 1.067 269 M CA 2.426 57.544 55.300 -0.304 0.000 1.116 269 M CB -0.486 31.898 32.600 -0.359 0.000 1.348 269 M HN 0.589 nan 8.290 nan 0.000 0.407 270 T N -2.030 112.470 114.554 -0.090 0.000 3.308 270 T HA 0.518 4.868 4.350 -0.001 0.000 0.270 270 T C -0.081 174.643 174.700 0.039 0.000 0.992 270 T CA -0.247 61.609 62.100 -0.407 0.000 0.931 270 T CB -0.014 68.449 68.868 -0.675 0.000 1.142 270 T HN 0.395 nan 8.240 nan 0.000 0.525 271 S N 1.774 117.630 115.700 0.260 0.000 2.586 271 S HA 0.627 5.096 4.470 -0.001 0.000 0.277 271 S C -3.180 171.558 174.600 0.228 0.000 1.131 271 S CA -0.905 57.399 58.200 0.174 0.000 0.848 271 S CB 1.963 65.144 63.200 -0.032 0.000 1.091 271 S HN 0.200 nan 8.310 nan 0.000 0.453 272 P HA 0.580 nan 4.420 nan 0.000 0.287 272 P C -2.986 174.063 177.300 -0.417 0.000 1.279 272 P CA -2.079 60.959 63.100 -0.104 0.000 0.867 272 P CB 0.024 31.659 31.700 -0.108 0.000 1.127 273 P HA 0.103 nan 4.420 nan 0.000 0.269 273 P C 0.986 178.050 177.300 -0.394 0.000 1.209 273 P CA 0.171 62.703 63.100 -0.946 0.000 0.776 273 P CB 0.388 31.713 31.700 -0.626 0.000 0.876 274 E N 1.516 121.562 120.200 -0.257 0.000 2.160 274 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 274 E C 1.619 178.165 176.600 -0.091 0.000 0.991 274 E CA 1.025 57.362 56.400 -0.104 0.000 0.810 274 E CB -0.336 29.337 29.700 -0.046 0.000 0.742 274 E HN 0.616 nan 8.360 nan 0.000 0.466 275 N N 0.544 119.165 118.700 -0.131 0.000 2.094 275 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 275 N C 1.332 176.788 175.510 -0.090 0.000 1.023 275 N CA 1.326 54.316 53.050 -0.100 0.000 0.857 275 N CB -0.055 38.359 38.487 -0.121 0.000 1.013 275 N HN 0.197 nan 8.380 nan 0.000 0.426 276 G N -0.530 108.190 108.800 -0.134 0.000 2.147 276 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 276 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 276 G C 0.778 175.601 174.900 -0.128 0.000 1.005 276 G CA 0.764 45.789 45.100 -0.124 0.000 0.713 276 G HN 0.691 nan 8.290 nan 0.000 0.515 277 A N -0.122 122.620 122.820 -0.131 0.000 1.908 277 A HA 0.239 4.558 4.320 -0.001 0.000 0.218 277 A C 2.782 180.298 177.584 -0.113 0.000 1.181 277 A CA 2.395 54.373 52.037 -0.100 0.000 0.627 277 A CB -0.915 18.033 19.000 -0.088 0.000 0.818 277 A HN 1.644 nan 8.150 nan 0.000 0.445 278 G N -0.561 108.141 108.800 -0.164 0.000 2.433 278 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.216 278 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.216 278 G C 1.810 176.565 174.900 -0.242 0.000 1.186 278 G CA 1.577 46.566 45.100 -0.185 0.000 0.779 278 G HN 0.835 nan 8.290 nan 0.000 0.543 279 A N 1.209 123.785 122.820 -0.407 0.000 1.908 279 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 279 A C 2.837 180.379 177.584 -0.071 0.000 1.181 279 A CA 2.516 54.298 52.037 -0.425 0.000 0.627 279 A CB -0.912 17.749 19.000 -0.565 0.000 0.818 279 A HN 0.876 nan 8.150 nan 0.000 0.445 280 A N -0.295 122.493 122.820 -0.054 0.000 1.865 280 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 280 A C 2.221 179.800 177.584 -0.009 0.000 1.191 280 A CA 1.593 53.631 52.037 0.002 0.000 0.623 280 A CB -0.778 18.216 19.000 -0.009 0.000 0.826 280 A HN 0.534 nan 8.150 nan 0.000 0.444 281 L N -0.862 120.341 121.223 -0.034 0.000 2.043 281 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 281 L C 2.957 179.812 176.870 -0.024 0.000 1.075 281 L CA 1.721 56.542 54.840 -0.033 0.000 0.752 281 L CB -0.530 41.505 42.059 -0.040 0.000 0.891 281 L HN 0.484 nan 8.230 nan 0.000 0.432 282 A N -0.410 122.407 122.820 -0.005 0.000 1.877 282 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 282 A C 2.196 179.802 177.584 0.036 0.000 1.186 282 A CA 1.874 53.925 52.037 0.024 0.000 0.620 282 A CB -0.456 18.611 19.000 0.112 0.000 0.822 282 A HN 0.437 nan 8.150 nan 0.000 0.443 283 M N -0.579 119.067 119.600 0.078 0.000 2.065 283 M HA -0.178 4.301 4.480 -0.001 0.000 0.259 283 M C 2.633 178.933 176.300 -0.000 0.000 1.069 283 M CA 1.546 56.890 55.300 0.074 0.000 1.110 283 M CB -0.700 31.979 32.600 0.131 0.000 1.328 283 M HN 0.487 nan 8.290 nan 0.000 0.405 284 A N 1.229 124.038 122.820 -0.017 0.000 1.915 284 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 284 A C 1.848 179.397 177.584 -0.058 0.000 1.198 284 A CA 2.403 54.409 52.037 -0.051 0.000 0.647 284 A CB -1.073 17.901 19.000 -0.044 0.000 0.825 284 A HN 0.545 nan 8.150 nan 0.000 0.456 285 N N 0.012 118.679 118.700 -0.055 0.000 2.244 285 N HA -0.042 4.697 4.740 -0.001 0.000 0.183 285 N C 1.845 177.311 175.510 -0.073 0.000 1.016 285 N CA 1.453 54.461 53.050 -0.070 0.000 0.866 285 N CB -0.623 37.810 38.487 -0.090 0.000 0.980 285 N HN 0.518 nan 8.380 nan 0.000 0.430 286 A N 1.335 124.117 122.820 -0.063 0.000 1.902 286 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 286 A C 2.378 179.930 177.584 -0.053 0.000 1.181 286 A CA 0.803 52.814 52.037 -0.044 0.000 0.623 286 A CB -0.698 18.293 19.000 -0.016 0.000 0.818 286 A HN 0.185 nan 8.150 nan 0.000 0.443 287 L N -0.904 120.276 121.223 -0.072 0.000 2.017 287 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 287 L C 2.860 179.675 176.870 -0.092 0.000 1.073 287 L CA 1.947 56.724 54.840 -0.105 0.000 0.745 287 L CB -0.440 41.538 42.059 -0.135 0.000 0.894 287 L HN 0.528 nan 8.230 nan 0.000 0.432 288 R N 0.014 120.469 120.500 -0.075 0.000 2.115 288 R HA -0.210 4.129 4.340 -0.001 0.000 0.230 288 R C 1.830 178.103 176.300 -0.045 0.000 1.111 288 R CA 1.938 58.002 56.100 -0.060 0.000 0.976 288 R CB -0.166 30.102 30.300 -0.054 0.000 0.870 288 R HN 0.301 nan 8.270 nan 0.000 0.445 289 D N 0.073 120.448 120.400 -0.042 0.000 2.103 289 D HA -0.045 4.595 4.640 -0.001 0.000 0.199 289 D C 1.763 178.054 176.300 -0.014 0.000 0.978 289 D CA 1.600 55.588 54.000 -0.021 0.000 0.829 289 D CB -0.007 40.786 40.800 -0.012 0.000 0.981 289 D HN 0.332 nan 8.370 nan 0.000 0.464 290 A N -0.325 122.480 122.820 -0.026 0.000 1.969 290 A HA 0.276 4.595 4.320 -0.001 0.000 0.218 290 A C 1.744 179.312 177.584 -0.027 0.000 1.169 290 A CA 1.447 53.474 52.037 -0.017 0.000 0.635 290 A CB -0.830 18.148 19.000 -0.038 0.000 0.810 290 A HN 0.615 nan 8.150 nan 0.000 0.445 291 G N -0.470 108.297 108.800 -0.055 0.000 2.401 291 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.283 291 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.283 291 G C -0.074 174.770 174.900 -0.093 0.000 1.117 291 G CA 0.515 45.582 45.100 -0.056 0.000 1.051 291 G HN 1.735 nan 8.290 nan 0.000 0.510 292 I N -4.734 115.743 120.570 -0.155 0.000 3.434 292 I HA 0.936 5.105 4.170 -0.001 0.000 0.317 292 I C -0.685 175.302 176.117 -0.217 0.000 1.230 292 I CA -1.630 59.527 61.300 -0.239 0.000 0.918 292 I CB 1.795 39.495 38.000 -0.500 0.000 1.337 292 I HN 0.042 nan 8.210 nan 0.000 0.482 293 E N 0.527 120.586 120.200 -0.234 0.000 2.256 293 E HA 0.548 4.897 4.350 -0.001 0.000 0.267 293 E C 0.384 176.826 176.600 -0.263 0.000 0.892 293 E CA -0.564 55.707 56.400 -0.214 0.000 0.775 293 E CB 2.189 31.796 29.700 -0.155 0.000 1.207 293 E HN 0.757 nan 8.360 nan 0.000 0.420 294 A N 1.697 124.293 122.820 -0.373 0.000 2.054 294 A HA -0.284 4.036 4.320 -0.001 0.000 0.223 294 A C 2.063 179.439 177.584 -0.346 0.000 1.169 294 A CA 2.546 54.175 52.037 -0.680 0.000 0.655 294 A CB -0.856 17.444 19.000 -1.167 0.000 0.812 294 A HN 0.622 nan 8.150 nan 0.000 0.462 295 S N -0.954 114.650 115.700 -0.160 0.000 2.402 295 S HA -0.213 4.256 4.470 -0.001 0.000 0.229 295 S C 1.754 176.384 174.600 0.051 0.000 1.021 295 S CA 1.347 59.547 58.200 -0.001 0.000 0.974 295 S CB -0.430 62.761 63.200 -0.014 0.000 0.800 295 S HN 0.688 nan 8.310 nan 0.000 0.484 296 Q N 0.164 119.954 119.800 -0.017 0.000 2.472 296 Q HA 0.244 4.584 4.340 -0.001 0.000 0.208 296 Q C -0.308 175.770 176.000 0.130 0.000 0.958 296 Q CA 0.196 56.014 55.803 0.024 0.000 0.932 296 Q CB 0.016 28.647 28.738 -0.178 0.000 1.007 296 Q HN 0.496 nan 8.270 nan 0.000 0.508 297 I N 0.766 121.430 120.570 0.157 0.000 2.308 297 I HA 0.046 4.215 4.170 -0.001 0.000 0.293 297 I C 1.320 177.610 176.117 0.289 0.000 1.078 297 I CA 0.265 61.724 61.300 0.266 0.000 1.292 297 I CB 0.540 38.751 38.000 0.351 0.000 1.423 297 I HN 0.135 nan 8.210 nan 0.000 0.493 298 G N 6.675 115.636 108.800 0.269 0.000 2.403 298 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 298 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 298 G C 0.184 175.249 174.900 0.276 0.000 1.154 298 G CA 0.639 45.880 45.100 0.235 0.000 0.784 298 G HN 0.529 nan 8.290 nan 0.000 0.538 299 Y N -0.467 119.915 120.300 0.138 0.000 2.470 299 Y HA 0.597 5.147 4.550 -0.001 0.000 0.341 299 Y C -1.480 174.500 175.900 0.134 0.000 1.021 299 Y CA -1.772 56.395 58.100 0.111 0.000 1.025 299 Y CB 1.961 40.498 38.460 0.128 0.000 1.266 299 Y HN -0.096 nan 8.280 nan 0.000 0.448 300 V N 5.925 125.637 119.914 -0.337 0.000 2.357 300 V HA 0.265 4.384 4.120 -0.001 0.000 0.284 300 V C -0.608 175.101 176.094 -0.641 0.000 1.018 300 V CA -0.898 61.183 62.300 -0.365 0.000 0.841 300 V CB 1.349 33.093 31.823 -0.131 0.000 0.991 300 V HN 0.775 nan 8.190 nan 0.000 0.437 301 N N 4.228 122.575 118.700 -0.589 0.000 2.482 301 N HA 0.480 5.219 4.740 -0.001 0.000 0.242 301 N C 0.300 175.764 175.510 -0.077 0.000 1.100 301 N CA -0.074 52.788 53.050 -0.314 0.000 0.946 301 N CB 0.879 39.288 38.487 -0.130 0.000 1.227 301 N HN 0.885 nan 8.380 nan 0.000 0.508 302 A N 2.458 125.317 122.820 0.064 0.000 2.492 302 A HA -0.005 4.314 4.320 -0.001 0.000 0.236 302 A C 1.139 178.711 177.584 -0.020 0.000 1.078 302 A CA 0.147 52.270 52.037 0.145 0.000 0.773 302 A CB 0.088 19.380 19.000 0.486 0.000 1.023 302 A HN 0.988 nan 8.150 nan 0.000 0.504 303 H N 1.082 120.054 119.070 -0.164 0.000 2.363 303 H HA 0.158 4.713 4.556 -0.001 0.000 0.301 303 H C 1.478 176.653 175.328 -0.254 0.000 1.074 303 H CA 1.353 57.199 56.048 -0.338 0.000 1.354 303 H CB -0.557 28.868 29.762 -0.562 0.000 1.397 303 H HN 1.060 nan 8.280 nan 0.000 0.516 304 G N 1.083 109.783 108.800 -0.167 0.000 2.232 304 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.240 304 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.240 304 G C 0.965 175.498 174.900 -0.613 0.000 0.424 304 G CA 0.982 45.792 45.100 -0.483 0.000 1.047 304 G HN 0.773 nan 8.290 nan 0.000 0.442 305 T N -1.269 112.979 114.554 -0.511 0.000 3.129 305 T HA 0.340 4.690 4.350 -0.001 0.000 0.251 305 T C 1.468 176.022 174.700 -0.242 0.000 1.117 305 T CA 1.041 62.846 62.100 -0.490 0.000 1.034 305 T CB 0.258 68.803 68.868 -0.537 0.000 0.968 305 T HN 1.875 nan 8.240 nan 0.000 0.526 306 S N 0.717 116.232 115.700 -0.309 0.000 3.391 306 S HA -0.161 4.308 4.470 -0.001 0.000 0.283 306 S C 0.302 174.858 174.600 -0.073 0.000 1.272 306 S CA 0.752 58.815 58.200 -0.228 0.000 0.912 306 S CB -2.355 60.746 63.200 -0.165 0.000 1.109 306 S HN 1.255 nan 8.310 nan 0.000 0.648 307 T N -0.791 113.754 114.554 -0.015 0.000 2.909 307 T HA 0.636 4.985 4.350 -0.001 0.000 0.286 307 T C -1.204 173.512 174.700 0.027 0.000 1.002 307 T CA -1.281 60.860 62.100 0.069 0.000 1.074 307 T CB 1.375 70.349 68.868 0.176 0.000 0.984 307 T HN 0.002 nan 8.240 nan 0.000 0.495 308 P HA -0.124 nan 4.420 nan 0.000 0.210 308 P C 1.723 179.052 177.300 0.049 0.000 1.185 308 P CA 1.833 64.955 63.100 0.038 0.000 0.924 308 P CB -0.309 31.417 31.700 0.043 0.000 0.786 309 A N -0.681 122.174 122.820 0.058 0.000 1.969 309 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 309 A C 2.438 180.065 177.584 0.072 0.000 1.169 309 A CA 1.932 54.004 52.037 0.057 0.000 0.635 309 A CB -1.843 17.185 19.000 0.046 0.000 0.810 309 A HN 0.286 nan 8.150 nan 0.000 0.445 310 G N 0.392 109.247 108.800 0.091 0.000 2.511 310 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.216 310 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.216 310 G C 1.102 176.075 174.900 0.122 0.000 1.218 310 G CA 1.293 46.468 45.100 0.125 0.000 0.788 310 G HN 0.468 nan 8.290 nan 0.000 0.560 311 D N 0.561 120.978 120.400 0.029 0.000 2.117 311 D HA -0.053 4.586 4.640 -0.001 0.000 0.197 311 D C 2.436 178.911 176.300 0.292 0.000 0.987 311 D CA 0.899 54.899 54.000 -0.001 0.000 0.829 311 D CB -0.220 40.351 40.800 -0.383 0.000 0.961 311 D HN 0.310 nan 8.370 nan 0.000 0.460 312 K N 0.453 120.975 120.400 0.204 0.000 2.063 312 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 312 K C 2.121 178.822 176.600 0.167 0.000 1.048 312 K CA 1.207 57.616 56.287 0.203 0.000 0.928 312 K CB -0.120 32.455 32.500 0.125 0.000 0.713 312 K HN 0.056 nan 8.250 nan 0.000 0.442 313 A N 1.284 124.174 122.820 0.117 0.000 1.930 313 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 313 A C 2.000 179.639 177.584 0.093 0.000 1.175 313 A CA 1.602 53.673 52.037 0.056 0.000 0.627 313 A CB -0.375 18.611 19.000 -0.024 0.000 0.815 313 A HN 0.421 nan 8.150 nan 0.000 0.443 314 E N -0.095 120.227 120.200 0.203 0.000 2.150 314 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 314 E C 2.043 178.811 176.600 0.280 0.000 0.985 314 E CA 0.897 57.473 56.400 0.295 0.000 0.814 314 E CB -0.236 29.767 29.700 0.505 0.000 0.752 314 E HN 0.538 nan 8.360 nan 0.000 0.466 315 A N 0.837 123.837 122.820 0.300 0.000 1.877 315 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 315 A C 2.194 179.856 177.584 0.131 0.000 1.186 315 A CA 1.284 53.456 52.037 0.225 0.000 0.620 315 A CB -0.525 18.628 19.000 0.254 0.000 0.822 315 A HN 0.226 nan 8.150 nan 0.000 0.443 316 Q N -0.320 119.546 119.800 0.110 0.000 2.077 316 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 316 Q C 2.375 178.412 176.000 0.062 0.000 0.989 316 Q CA 1.973 57.814 55.803 0.064 0.000 0.853 316 Q CB -0.815 27.944 28.738 0.034 0.000 0.907 316 Q HN 0.638 nan 8.270 nan 0.000 0.418 317 A N -0.338 122.525 122.820 0.071 0.000 1.972 317 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 317 A C 2.381 180.050 177.584 0.142 0.000 1.169 317 A CA 1.484 53.569 52.037 0.079 0.000 0.635 317 A CB -0.539 18.496 19.000 0.058 0.000 0.810 317 A HN 0.225 nan 8.150 nan 0.000 0.446 318 V N 0.091 120.092 119.914 0.145 0.000 2.237 318 V HA -0.311 3.808 4.120 -0.001 0.000 0.245 318 V C 2.402 178.604 176.094 0.181 0.000 1.046 318 V CA 2.455 64.843 62.300 0.146 0.000 1.007 318 V CB -0.904 30.898 31.823 -0.035 0.000 0.638 318 V HN 0.526 nan 8.190 nan 0.000 0.445 319 K N 0.314 120.762 120.400 0.081 0.000 2.015 319 K HA -0.225 4.094 4.320 -0.001 0.000 0.216 319 K C 2.233 178.895 176.600 0.103 0.000 1.052 319 K CA 2.436 58.764 56.287 0.069 0.000 0.937 319 K CB -0.925 31.593 32.500 0.030 0.000 0.719 319 K HN 0.494 nan 8.250 nan 0.000 0.446 320 T N 1.264 115.867 114.554 0.082 0.000 2.685 320 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 320 T C 1.693 176.432 174.700 0.065 0.000 1.034 320 T CA 1.357 63.492 62.100 0.059 0.000 1.149 320 T CB -0.154 68.737 68.868 0.038 0.000 0.860 320 T HN 0.111 nan 8.240 nan 0.000 0.449 321 I N -0.627 120.021 120.570 0.130 0.000 2.584 321 I HA 0.067 4.236 4.170 -0.001 0.000 0.255 321 I C 1.713 177.777 176.117 -0.088 0.000 1.145 321 I CA 1.235 62.568 61.300 0.054 0.000 1.462 321 I CB -0.658 37.397 38.000 0.091 0.000 1.102 321 I HN 0.222 nan 8.210 nan 0.000 0.433 322 F N 0.609 120.552 119.950 -0.012 0.000 2.437 322 F HA 0.306 4.832 4.527 -0.001 0.000 0.288 322 F C 2.217 178.005 175.800 -0.021 0.000 1.085 322 F CA 0.665 58.655 58.000 -0.017 0.000 1.430 322 F CB -1.013 37.976 39.000 -0.019 0.000 1.120 322 F HN 0.172 nan 8.300 nan 0.000 0.556 323 G N 0.515 109.407 108.800 0.154 0.000 4.608 323 G HA2 -0.521 3.438 3.960 -0.001 0.000 0.352 323 G HA3 -0.521 3.438 3.960 -0.001 0.000 0.352 323 G C 1.374 176.310 174.900 0.059 0.000 1.395 323 G CA 1.361 46.504 45.100 0.072 0.000 1.148 323 G HN 0.299 nan 8.290 nan 0.000 0.804 324 E N 0.895 121.125 120.200 0.051 0.000 2.008 324 E HA 0.400 4.749 4.350 -0.001 0.000 0.191 324 E C 2.695 179.327 176.600 0.053 0.000 0.986 324 E CA 1.708 58.130 56.400 0.037 0.000 0.807 324 E CB -0.598 29.116 29.700 0.024 0.000 0.766 324 E HN 0.978 nan 8.360 nan 0.000 0.450 325 A N 0.106 122.982 122.820 0.093 0.000 2.236 325 A HA 0.263 4.582 4.320 -0.001 0.000 0.214 325 A C 1.771 179.443 177.584 0.146 0.000 1.287 325 A CA 0.937 53.049 52.037 0.125 0.000 0.909 325 A CB -0.780 18.324 19.000 0.173 0.000 0.839 325 A HN 0.292 nan 8.150 nan 0.000 0.486 326 A N 0.136 123.012 122.820 0.093 0.000 1.930 326 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 326 A C 2.347 179.852 177.584 -0.131 0.000 1.175 326 A CA 1.878 53.912 52.037 -0.006 0.000 0.627 326 A CB -0.495 18.506 19.000 0.002 0.000 0.815 326 A HN 0.769 nan 8.150 nan 0.000 0.443 327 S N -1.216 114.431 115.700 -0.089 0.000 2.486 327 S HA 0.085 4.554 4.470 -0.001 0.000 0.220 327 S C 1.718 176.258 174.600 -0.099 0.000 1.011 327 S CA 0.505 58.632 58.200 -0.122 0.000 0.921 327 S CB -0.114 63.035 63.200 -0.085 0.000 0.785 327 S HN 0.563 nan 8.310 nan 0.000 0.517 328 R N 0.840 121.310 120.500 -0.050 0.000 2.317 328 R HA 0.320 4.659 4.340 -0.001 0.000 0.208 328 R C -0.088 176.204 176.300 -0.014 0.000 0.914 328 R CA 0.030 56.119 56.100 -0.019 0.000 1.060 328 R CB 0.265 30.576 30.300 0.018 0.000 1.015 328 R HN 0.319 nan 8.270 nan 0.000 0.498 329 V N 1.508 121.382 119.914 -0.068 0.000 2.532 329 V HA 0.335 4.454 4.120 -0.001 0.000 0.295 329 V C -0.419 175.608 176.094 -0.111 0.000 1.041 329 V CA -0.790 61.460 62.300 -0.083 0.000 0.926 329 V CB 1.668 33.338 31.823 -0.255 0.000 0.992 329 V HN 0.078 nan 8.190 nan 0.000 0.457 330 L N 6.620 127.847 121.223 0.006 0.000 2.305 330 L HA 0.583 4.922 4.340 -0.001 0.000 0.281 330 L C -0.784 176.196 176.870 0.182 0.000 1.085 330 L CA -0.403 54.486 54.840 0.081 0.000 0.813 330 L CB 1.627 43.770 42.059 0.141 0.000 1.157 330 L HN 0.402 nan 8.230 nan 0.000 0.436 331 V N 2.394 122.393 119.914 0.142 0.000 2.623 331 V HA 0.517 4.636 4.120 -0.001 0.000 0.304 331 V C -0.297 175.996 176.094 0.332 0.000 1.054 331 V CA -0.410 61.989 62.300 0.164 0.000 0.882 331 V CB 2.038 33.855 31.823 -0.011 0.000 1.002 331 V HN 0.911 nan 8.190 nan 0.000 0.424 332 S N 2.852 118.851 115.700 0.498 0.000 2.697 332 S HA 0.818 5.288 4.470 -0.001 0.000 0.289 332 S C -0.812 174.079 174.600 0.486 0.000 1.149 332 S CA -0.709 57.806 58.200 0.524 0.000 0.850 332 S CB 2.272 65.736 63.200 0.439 0.000 1.151 332 S HN 0.710 nan 8.310 nan 0.000 0.491 333 S N 0.553 116.470 115.700 0.361 0.000 2.659 333 S HA 0.455 4.924 4.470 -0.001 0.000 0.312 333 S C 1.021 175.662 174.600 0.069 0.000 1.114 333 S CA 0.011 58.280 58.200 0.114 0.000 1.063 333 S CB 0.893 63.969 63.200 -0.206 0.000 0.996 333 S HN 1.053 nan 8.310 nan 0.000 0.478 334 T N 2.534 117.149 114.554 0.101 0.000 2.995 334 T HA 0.019 4.368 4.350 -0.001 0.000 0.269 334 T C 1.308 176.018 174.700 0.016 0.000 1.091 334 T CA 0.795 62.941 62.100 0.076 0.000 1.128 334 T CB -0.314 68.679 68.868 0.208 0.000 0.891 334 T HN 0.644 nan 8.240 nan 0.000 0.492 335 K N 1.507 121.882 120.400 -0.041 0.000 2.520 335 K HA -0.043 4.277 4.320 -0.001 0.000 0.197 335 K C 2.349 178.900 176.600 -0.081 0.000 1.043 335 K CA 1.289 57.518 56.287 -0.096 0.000 0.944 335 K CB -0.166 32.187 32.500 -0.243 0.000 0.770 335 K HN 0.613 nan 8.250 nan 0.000 0.480 336 S N 0.119 115.773 115.700 -0.076 0.000 2.461 336 S HA -0.006 4.464 4.470 -0.001 0.000 0.228 336 S C 1.710 176.287 174.600 -0.039 0.000 1.005 336 S CA 0.709 58.868 58.200 -0.068 0.000 0.942 336 S CB 0.012 63.171 63.200 -0.068 0.000 0.776 336 S HN 0.247 nan 8.310 nan 0.000 0.514 337 M N -0.018 119.564 119.600 -0.031 0.000 2.564 337 M HA 0.194 4.673 4.480 -0.001 0.000 0.254 337 M C 2.155 178.454 176.300 -0.001 0.000 1.299 337 M CA 0.588 55.873 55.300 -0.026 0.000 1.143 337 M CB -0.113 32.457 32.600 -0.050 0.000 1.427 337 M HN 0.142 nan 8.290 nan 0.000 0.538 338 T N 0.228 114.791 114.554 0.014 0.000 2.976 338 T HA 0.320 4.670 4.350 -0.001 0.000 0.257 338 T C 0.822 175.560 174.700 0.062 0.000 1.051 338 T CA 1.504 63.634 62.100 0.050 0.000 1.141 338 T CB 0.008 68.935 68.868 0.097 0.000 0.881 338 T HN 0.649 nan 8.240 nan 0.000 0.461 339 G N 0.423 109.255 108.800 0.052 0.000 2.610 339 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.304 339 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.304 339 G C -0.956 173.995 174.900 0.084 0.000 1.309 339 G CA -0.568 44.585 45.100 0.087 0.000 0.906 339 G HN 0.464 nan 8.290 nan 0.000 0.521 340 H N 1.204 120.274 119.070 0.001 0.000 2.741 340 H HA 0.483 5.038 4.556 -0.001 0.000 0.282 340 H C 1.549 176.803 175.328 -0.124 0.000 1.122 340 H CA -0.987 54.977 56.048 -0.140 0.000 1.293 340 H CB 0.127 29.698 29.762 -0.318 0.000 1.415 340 H HN 0.397 nan 8.280 nan 0.000 0.472 341 L N 6.770 128.083 121.223 0.151 0.000 2.693 341 L HA -0.037 4.302 4.340 -0.001 0.000 0.242 341 L C 1.379 178.206 176.870 -0.072 0.000 1.157 341 L CA 0.184 55.042 54.840 0.029 0.000 0.929 341 L CB -0.733 41.345 42.059 0.033 0.000 1.103 341 L HN 0.671 nan 8.230 nan 0.000 0.430 342 L N -0.200 120.853 121.223 -0.283 0.000 4.677 342 L HA -0.390 3.949 4.340 -0.001 0.000 0.053 342 L C 2.093 178.882 176.870 -0.135 0.000 3.241 342 L CA 1.463 56.072 54.840 -0.385 0.000 1.515 342 L CB -1.970 39.861 42.059 -0.380 0.000 2.946 342 L HN 0.331 nan 8.230 nan 0.000 0.845 343 G N -1.159 107.581 108.800 -0.100 0.000 2.499 343 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.221 343 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.221 343 G C 1.266 176.159 174.900 -0.011 0.000 1.109 343 G CA 1.488 46.564 45.100 -0.039 0.000 0.749 343 G HN 0.876 nan 8.290 nan 0.000 0.568 344 A N 0.058 122.871 122.820 -0.012 0.000 2.197 344 A HA 0.681 5.000 4.320 -0.001 0.000 0.210 344 A C 2.579 180.140 177.584 -0.039 0.000 1.180 344 A CA 1.284 53.315 52.037 -0.010 0.000 0.846 344 A CB -0.249 18.760 19.000 0.015 0.000 0.884 344 A HN 0.590 nan 8.150 nan 0.000 0.487 345 A N 0.338 123.143 122.820 -0.024 0.000 1.869 345 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 345 A C 2.348 179.879 177.584 -0.089 0.000 1.203 345 A CA 2.164 54.181 52.037 -0.033 0.000 0.638 345 A CB -1.507 17.511 19.000 0.030 0.000 0.831 345 A HN 0.871 nan 8.150 nan 0.000 0.450 346 G N -1.456 107.303 108.800 -0.069 0.000 2.498 346 G HA2 0.100 4.059 3.960 -0.001 0.000 0.219 346 G HA3 0.100 4.059 3.960 -0.001 0.000 0.219 346 G C 1.492 176.335 174.900 -0.094 0.000 1.119 346 G CA 1.427 46.479 45.100 -0.081 0.000 0.766 346 G HN 0.852 nan 8.290 nan 0.000 0.552 347 A N 0.565 123.322 122.820 -0.105 0.000 1.861 347 A HA 0.179 4.498 4.320 -0.001 0.000 0.212 347 A C 2.643 180.087 177.584 -0.234 0.000 1.199 347 A CA 1.755 53.719 52.037 -0.122 0.000 0.613 347 A CB -0.752 18.198 19.000 -0.084 0.000 0.846 347 A HN 0.735 nan 8.150 nan 0.000 0.446 348 V N -1.405 118.337 119.914 -0.288 0.000 2.490 348 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 348 V C 1.705 177.168 176.094 -1.052 0.000 1.061 348 V CA 2.348 64.328 62.300 -0.533 0.000 1.064 348 V CB -1.138 30.474 31.823 -0.352 0.000 0.670 348 V HN 0.604 nan 8.190 nan 0.000 0.461 349 E N 0.774 120.582 120.200 -0.653 0.000 2.358 349 E HA -0.031 4.319 4.350 -0.001 0.000 0.195 349 E C 2.319 178.765 176.600 -0.256 0.000 1.010 349 E CA 0.964 57.078 56.400 -0.477 0.000 0.856 349 E CB -0.046 29.563 29.700 -0.151 0.000 0.795 349 E HN 0.643 nan 8.360 nan 0.000 0.504 350 S N 0.792 116.359 115.700 -0.222 0.000 2.406 350 S HA -0.026 4.444 4.470 -0.001 0.000 0.228 350 S C 1.967 176.328 174.600 -0.400 0.000 1.020 350 S CA 0.512 58.660 58.200 -0.086 0.000 0.965 350 S CB 0.011 63.260 63.200 0.082 0.000 0.798 350 S HN 0.210 nan 8.310 nan 0.000 0.488 351 I N 0.510 120.820 120.570 -0.434 0.000 2.202 351 I HA -0.181 3.988 4.170 -0.001 0.000 0.242 351 I C 2.022 177.937 176.117 -0.336 0.000 1.091 351 I CA 1.181 62.212 61.300 -0.449 0.000 1.368 351 I CB -0.530 37.240 38.000 -0.384 0.000 1.058 351 I HN 0.249 nan 8.210 nan 0.000 0.410 352 Y N 1.278 121.446 120.300 -0.221 0.000 2.081 352 Y HA -0.234 4.315 4.550 -0.001 0.000 0.280 352 Y C 3.004 178.793 175.900 -0.184 0.000 1.163 352 Y CA 0.888 58.884 58.100 -0.173 0.000 1.135 352 Y CB -1.617 36.937 38.460 0.156 0.000 0.970 352 Y HN 0.111 nan 8.280 nan 0.000 0.498 353 S N 0.015 115.771 115.700 0.094 0.000 2.440 353 S HA -0.172 4.297 4.470 -0.001 0.000 0.240 353 S C 2.051 176.580 174.600 -0.119 0.000 1.014 353 S CA 1.408 59.669 58.200 0.102 0.000 0.980 353 S CB -0.527 62.764 63.200 0.150 0.000 0.775 353 S HN 0.364 nan 8.310 nan 0.000 0.499 354 I N 0.432 120.751 120.570 -0.418 0.000 2.429 354 I HA 0.014 4.184 4.170 -0.001 0.000 0.247 354 I C 1.829 177.730 176.117 -0.360 0.000 1.099 354 I CA 0.681 61.685 61.300 -0.493 0.000 1.422 354 I CB -0.068 37.519 38.000 -0.689 0.000 1.112 354 I HN 0.195 nan 8.210 nan 0.000 0.430 355 L N 0.382 121.273 121.223 -0.554 0.000 2.201 355 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 355 L C 2.668 179.221 176.870 -0.528 0.000 1.105 355 L CA 0.987 55.352 54.840 -0.790 0.000 0.775 355 L CB -0.652 40.398 42.059 -1.681 0.000 0.913 355 L HN 0.248 nan 8.230 nan 0.000 0.440 356 A N 0.138 122.787 122.820 -0.285 0.000 1.969 356 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 356 A C 2.197 179.846 177.584 0.108 0.000 1.169 356 A CA 1.205 53.331 52.037 0.147 0.000 0.635 356 A CB -0.413 18.748 19.000 0.268 0.000 0.810 356 A HN 0.372 nan 8.150 nan 0.000 0.445 357 L N -1.405 119.841 121.223 0.038 0.000 2.179 357 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 357 L C 2.675 179.562 176.870 0.028 0.000 1.096 357 L CA 1.103 55.971 54.840 0.047 0.000 0.779 357 L CB -0.340 41.739 42.059 0.033 0.000 0.922 357 L HN 0.391 nan 8.230 nan 0.000 0.443 358 R N 0.192 120.691 120.500 -0.001 0.000 2.092 358 R HA -0.143 4.197 4.340 -0.001 0.000 0.231 358 R C 0.789 177.124 176.300 0.058 0.000 1.119 358 R CA 1.658 57.768 56.100 0.018 0.000 0.970 358 R CB 0.112 30.416 30.300 0.006 0.000 0.864 358 R HN 0.267 nan 8.270 nan 0.000 0.440 359 D N -0.112 120.354 120.400 0.111 0.000 2.398 359 D HA 0.030 4.670 4.640 -0.001 0.000 0.210 359 D C -0.155 176.229 176.300 0.140 0.000 1.094 359 D CA 0.055 54.158 54.000 0.172 0.000 0.839 359 D CB 0.605 41.623 40.800 0.364 0.000 0.963 359 D HN 0.034 nan 8.370 nan 0.000 0.506 360 Q N -0.820 119.047 119.800 0.113 0.000 2.437 360 Q HA -0.213 4.126 4.340 -0.001 0.000 0.274 360 Q C -0.415 175.631 176.000 0.076 0.000 1.165 360 Q CA 1.012 56.865 55.803 0.084 0.000 0.925 360 Q CB -2.037 26.735 28.738 0.057 0.000 1.327 360 Q HN 0.387 nan 8.270 nan 0.000 0.505 361 A N -0.535 122.358 122.820 0.123 0.000 2.371 361 A HA 0.712 5.031 4.320 -0.001 0.000 0.311 361 A C -0.418 177.183 177.584 0.029 0.000 1.068 361 A CA -0.495 51.574 52.037 0.053 0.000 0.744 361 A CB 2.062 21.074 19.000 0.020 0.000 1.239 361 A HN 0.039 nan 8.150 nan 0.000 0.435 362 V N 4.970 124.792 119.914 -0.153 0.000 2.378 362 V HA 0.415 4.535 4.120 -0.001 0.000 0.288 362 V C -2.172 173.720 176.094 -0.337 0.000 1.016 362 V CA -1.646 60.407 62.300 -0.411 0.000 0.840 362 V CB 1.796 33.270 31.823 -0.582 0.000 0.994 362 V HN 0.847 nan 8.190 nan 0.000 0.431 363 P HA 0.210 nan 4.420 nan 0.000 0.269 363 P C -2.705 174.530 177.300 -0.109 0.000 1.209 363 P CA -1.312 61.647 63.100 -0.234 0.000 0.776 363 P CB 0.181 31.754 31.700 -0.211 0.000 0.876 364 P HA 0.114 nan 4.420 nan 0.000 0.274 364 P C -0.449 176.863 177.300 0.019 0.000 1.237 364 P CA 0.036 63.120 63.100 -0.027 0.000 0.793 364 P CB 0.259 31.932 31.700 -0.046 0.000 0.977 365 T N 2.966 117.550 114.554 0.050 0.000 3.029 365 T HA 0.351 4.701 4.350 -0.001 0.000 0.346 365 T C 0.589 175.257 174.700 -0.053 0.000 1.211 365 T CA -0.462 61.679 62.100 0.068 0.000 1.009 365 T CB -0.679 68.332 68.868 0.239 0.000 1.084 365 T HN 0.311 nan 8.240 nan 0.000 0.536 366 I N 0.844 121.377 120.570 -0.061 0.000 3.138 366 I HA 0.248 4.417 4.170 -0.001 0.000 0.288 366 I C 0.474 176.540 176.117 -0.085 0.000 1.148 366 I CA -0.208 61.044 61.300 -0.079 0.000 1.315 366 I CB 0.398 38.383 38.000 -0.025 0.000 1.426 366 I HN 0.469 nan 8.210 nan 0.000 0.615 367 N N 0.278 118.958 118.700 -0.033 0.000 2.955 367 N HA -0.205 4.534 4.740 -0.001 0.000 0.230 367 N C 0.093 175.600 175.510 -0.005 0.000 0.891 367 N CA 1.151 54.204 53.050 0.005 0.000 1.002 367 N CB -1.349 37.126 38.487 -0.019 0.000 1.063 367 N HN 0.655 nan 8.380 nan 0.000 0.601 368 L N 2.693 123.834 121.223 -0.137 0.000 2.436 368 L HA 0.113 4.452 4.340 -0.001 0.000 0.244 368 L C 0.943 177.846 176.870 0.055 0.000 1.396 368 L CA 0.568 55.363 54.840 -0.074 0.000 1.217 368 L CB -0.353 41.652 42.059 -0.091 0.000 1.420 368 L HN 0.020 nan 8.230 nan 0.000 0.434 369 D N 0.830 121.339 120.400 0.182 0.000 2.087 369 D HA -0.069 4.571 4.640 -0.001 0.000 0.210 369 D C 0.188 176.597 176.300 0.183 0.000 0.973 369 D CA 1.310 55.459 54.000 0.249 0.000 0.882 369 D CB 0.031 40.922 40.800 0.151 0.000 1.019 369 D HN 0.498 nan 8.370 nan 0.000 0.450 370 N N 2.148 120.923 118.700 0.124 0.000 2.469 370 N HA 0.301 5.041 4.740 -0.001 0.000 0.253 370 N C -2.625 172.957 175.510 0.120 0.000 0.970 370 N CA -1.232 51.885 53.050 0.111 0.000 0.940 370 N CB 1.895 40.430 38.487 0.080 0.000 1.128 370 N HN -0.044 nan 8.380 nan 0.000 0.503 371 P HA 0.031 nan 4.420 nan 0.000 0.272 371 P C -0.012 177.382 177.300 0.156 0.000 1.254 371 P CA 0.069 63.281 63.100 0.187 0.000 0.795 371 P CB 0.663 32.487 31.700 0.207 0.000 1.022 372 D N 0.118 120.630 120.400 0.186 0.000 2.360 372 D HA 0.021 4.660 4.640 -0.001 0.000 0.242 372 D C 1.384 177.754 176.300 0.118 0.000 1.184 372 D CA -0.088 54.000 54.000 0.146 0.000 0.930 372 D CB 0.461 41.363 40.800 0.170 0.000 1.161 372 D HN 0.261 nan 8.370 nan 0.000 0.447 373 E N 0.969 121.221 120.200 0.087 0.000 1.977 373 E HA -0.090 4.259 4.350 -0.001 0.000 0.201 373 E C 1.761 178.395 176.600 0.055 0.000 0.976 373 E CA 0.851 57.289 56.400 0.065 0.000 0.868 373 E CB -0.947 28.783 29.700 0.049 0.000 0.816 373 E HN 0.625 nan 8.360 nan 0.000 0.522 374 G N 0.903 109.730 108.800 0.046 0.000 2.818 374 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.203 374 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.203 374 G C 0.267 175.180 174.900 0.021 0.000 1.172 374 G CA 0.199 45.317 45.100 0.030 0.000 0.828 374 G HN 0.148 nan 8.290 nan 0.000 0.526 375 C N 0.407 119.727 119.300 0.033 0.000 2.464 375 C HA 0.222 4.681 4.460 -0.001 0.000 0.370 375 C C 1.519 176.451 174.990 -0.096 0.000 1.267 375 C CA -0.295 58.721 59.018 -0.003 0.000 1.781 375 C CB 0.496 28.294 27.740 0.097 0.000 2.431 375 C HN 0.686 nan 8.230 nan 0.000 0.556 376 D N 2.282 122.593 120.400 -0.148 0.000 2.360 376 D HA 0.057 4.696 4.640 -0.001 0.000 0.210 376 D C 0.460 176.590 176.300 -0.285 0.000 1.047 376 D CA 0.176 54.078 54.000 -0.164 0.000 0.854 376 D CB 0.077 40.812 40.800 -0.110 0.000 0.936 376 D HN 0.608 nan 8.370 nan 0.000 0.514 377 L N 0.538 121.462 121.223 -0.499 0.000 2.452 377 L HA 0.220 4.559 4.340 -0.001 0.000 0.267 377 L C 0.445 176.799 176.870 -0.859 0.000 1.188 377 L CA -0.409 53.959 54.840 -0.788 0.000 0.821 377 L CB 0.415 41.799 42.059 -1.125 0.000 1.102 377 L HN -0.070 nan 8.230 nan 0.000 0.470 378 D N 1.355 121.383 120.400 -0.620 0.000 2.517 378 D HA 0.122 4.762 4.640 -0.001 0.000 0.220 378 D C 0.443 176.538 176.300 -0.342 0.000 1.158 378 D CA -0.157 53.615 54.000 -0.380 0.000 0.992 378 D CB 0.203 40.880 40.800 -0.205 0.000 1.058 378 D HN 0.250 nan 8.370 nan 0.000 0.516 379 F N 1.409 121.235 119.950 -0.208 0.000 2.802 379 F HA -0.034 4.492 4.527 -0.001 0.000 0.302 379 F C 1.471 177.248 175.800 -0.039 0.000 1.211 379 F CA -0.287 57.574 58.000 -0.232 0.000 1.431 379 F CB -0.712 38.102 39.000 -0.310 0.000 1.114 379 F HN 0.080 nan 8.300 nan 0.000 0.567 380 V N 0.047 120.018 119.914 0.095 0.000 5.359 380 V HA -0.241 3.879 4.120 -0.001 0.000 0.278 380 V C -2.079 174.051 176.094 0.060 0.000 0.622 380 V CA -0.509 61.831 62.300 0.067 0.000 0.649 380 V CB -2.124 29.733 31.823 0.056 0.000 0.408 380 V HN 0.135 nan 8.190 nan 0.000 0.918 381 P HA 0.036 nan 4.420 nan 0.000 0.265 381 P C 1.232 178.497 177.300 -0.058 0.000 1.193 381 P CA 1.159 64.205 63.100 -0.090 0.000 0.765 381 P CB 0.404 32.080 31.700 -0.040 0.000 0.823 382 H N -0.868 118.228 119.070 0.043 0.000 5.221 382 H HA -0.201 4.354 4.556 -0.001 0.000 0.062 382 H C 0.049 175.368 175.328 -0.015 0.000 0.536 382 H CA 1.922 57.976 56.048 0.010 0.000 1.025 382 H CB -1.264 28.502 29.762 0.007 0.000 0.517 382 H HN 0.555 nan 8.280 nan 0.000 0.752 383 E N 1.644 121.904 120.200 0.099 0.000 2.238 383 E HA 0.692 5.041 4.350 -0.001 0.000 0.267 383 E C 0.337 176.921 176.600 -0.027 0.000 0.887 383 E CA 0.116 56.528 56.400 0.020 0.000 0.769 383 E CB 2.511 32.223 29.700 0.020 0.000 1.187 383 E HN 0.461 nan 8.360 nan 0.000 0.416 384 A N 2.649 125.423 122.820 -0.077 0.000 2.422 384 A HA 0.152 4.472 4.320 -0.001 0.000 0.278 384 A C 0.421 177.952 177.584 -0.088 0.000 1.181 384 A CA 0.598 52.564 52.037 -0.118 0.000 0.866 384 A CB 0.188 19.080 19.000 -0.180 0.000 1.113 384 A HN 0.630 nan 8.150 nan 0.000 0.523 385 R N -0.888 119.550 120.500 -0.104 0.000 2.542 385 R HA 0.376 4.715 4.340 -0.001 0.000 0.284 385 R C -0.932 175.329 176.300 -0.066 0.000 1.167 385 R CA -0.304 55.754 56.100 -0.070 0.000 1.000 385 R CB 0.837 31.103 30.300 -0.056 0.000 1.229 385 R HN 0.840 nan 8.270 nan 0.000 0.416 386 Q N 2.179 121.953 119.800 -0.043 0.000 2.421 386 Q HA 0.422 4.761 4.340 -0.001 0.000 0.255 386 Q C -0.633 175.360 176.000 -0.012 0.000 1.013 386 Q CA 0.140 55.928 55.803 -0.024 0.000 0.895 386 Q CB 1.300 30.029 28.738 -0.015 0.000 1.271 386 Q HN 0.495 nan 8.270 nan 0.000 0.460 387 V N -0.813 119.105 119.914 0.005 0.000 3.078 387 V HA 0.700 4.819 4.120 -0.001 0.000 0.311 387 V C -0.022 176.089 176.094 0.029 0.000 1.138 387 V CA -0.400 61.912 62.300 0.020 0.000 1.007 387 V CB 1.571 33.414 31.823 0.033 0.000 1.045 387 V HN 0.793 nan 8.190 nan 0.000 0.432 388 S N 1.846 117.567 115.700 0.034 0.000 2.477 388 S HA 0.374 4.843 4.470 -0.001 0.000 0.162 388 S C 1.269 175.893 174.600 0.040 0.000 0.909 388 S CA 0.632 58.852 58.200 0.033 0.000 1.147 388 S CB -0.286 62.932 63.200 0.029 0.000 0.740 388 S HN 1.618 nan 8.310 nan 0.000 0.478 389 G N 2.094 110.922 108.800 0.046 0.000 3.939 389 G HA2 0.385 4.344 3.960 -0.001 0.000 0.268 389 G HA3 0.385 4.344 3.960 -0.001 0.000 0.268 389 G C -0.235 174.706 174.900 0.069 0.000 1.172 389 G CA -0.352 44.778 45.100 0.049 0.000 1.614 389 G HN 0.492 nan 8.290 nan 0.000 0.639 390 M N 0.388 120.033 119.600 0.076 0.000 2.108 390 M HA 0.318 4.797 4.480 -0.001 0.000 0.347 390 M C 0.562 176.911 176.300 0.081 0.000 1.326 390 M CA -0.105 55.261 55.300 0.110 0.000 1.126 390 M CB 0.888 33.563 32.600 0.125 0.000 1.606 390 M HN 0.200 nan 8.290 nan 0.000 0.462 391 E N 3.968 124.215 120.200 0.077 0.000 2.431 391 E HA 0.090 4.439 4.350 -0.001 0.000 0.200 391 E C -1.097 175.351 176.600 -0.253 0.000 0.995 391 E CA 0.309 56.640 56.400 -0.115 0.000 0.915 391 E CB 0.670 30.235 29.700 -0.225 0.000 0.930 391 E HN 0.741 nan 8.360 nan 0.000 0.496 392 Y N -0.103 120.262 120.300 0.108 0.000 2.421 392 Y HA 0.242 4.791 4.550 -0.001 0.000 0.339 392 Y C -0.036 175.961 175.900 0.163 0.000 0.996 392 Y CA -1.084 57.091 58.100 0.124 0.000 1.046 392 Y CB 1.944 40.459 38.460 0.092 0.000 1.226 392 Y HN -0.230 nan 8.280 nan 0.000 0.445 393 T N 1.247 116.007 114.554 0.343 0.000 2.863 393 T HA 0.747 5.097 4.350 -0.001 0.000 0.285 393 T C -1.259 173.598 174.700 0.262 0.000 1.009 393 T CA -0.824 61.457 62.100 0.303 0.000 0.989 393 T CB 1.777 70.844 68.868 0.333 0.000 1.004 393 T HN 0.679 nan 8.240 nan 0.000 0.455 394 L N 2.007 123.326 121.223 0.159 0.000 2.346 394 L HA 0.827 5.167 4.340 -0.001 0.000 0.274 394 L C -0.912 175.986 176.870 0.047 0.000 1.007 394 L CA -0.694 54.210 54.840 0.107 0.000 0.818 394 L CB 1.623 43.752 42.059 0.118 0.000 1.284 394 L HN 1.070 nan 8.230 nan 0.000 0.424 395 C N 4.594 123.929 119.300 0.058 0.000 2.345 395 C HA 0.620 5.080 4.460 -0.001 0.000 0.323 395 C C -0.579 174.397 174.990 -0.024 0.000 1.276 395 C CA -0.560 58.473 59.018 0.025 0.000 1.543 395 C CB 0.574 28.385 27.740 0.117 0.000 2.211 395 C HN 0.886 nan 8.230 nan 0.000 0.493 396 N N 2.705 121.347 118.700 -0.097 0.000 2.399 396 N HA 0.618 5.357 4.740 -0.001 0.000 0.295 396 N C -1.071 174.187 175.510 -0.420 0.000 1.048 396 N CA 0.059 52.957 53.050 -0.252 0.000 0.886 396 N CB 2.008 40.318 38.487 -0.295 0.000 1.185 396 N HN 0.720 nan 8.380 nan 0.000 0.487 397 S N 1.332 116.709 115.700 -0.538 0.000 2.614 397 S HA 0.643 5.112 4.470 -0.001 0.000 0.275 397 S C -1.621 172.725 174.600 -0.424 0.000 1.161 397 S CA -0.505 57.482 58.200 -0.355 0.000 0.969 397 S CB 0.303 63.426 63.200 -0.129 0.000 1.059 397 S HN 0.275 nan 8.310 nan 0.000 0.482 398 F N 1.211 121.056 119.950 -0.174 0.000 2.546 398 F HA 0.857 5.384 4.527 -0.001 0.000 0.320 398 F C 0.802 176.465 175.800 -0.228 0.000 1.076 398 F CA -1.054 56.709 58.000 -0.395 0.000 0.928 398 F CB 1.866 40.455 39.000 -0.685 0.000 1.189 398 F HN 0.623 nan 8.300 nan 0.000 0.465 399 G N 0.492 109.378 108.800 0.144 0.000 2.642 399 G HA2 0.572 4.532 3.960 -0.001 0.000 0.293 399 G HA3 0.572 4.532 3.960 -0.001 0.000 0.293 399 G C -1.560 173.529 174.900 0.314 0.000 1.341 399 G CA -0.708 44.494 45.100 0.170 0.000 0.916 399 G HN 0.202 nan 8.290 nan 0.000 0.474 400 F N 0.541 120.562 119.950 0.117 0.000 2.629 400 F HA 0.367 4.893 4.527 -0.001 0.000 0.369 400 F C 1.688 177.542 175.800 0.090 0.000 1.125 400 F CA 1.159 59.230 58.000 0.119 0.000 1.330 400 F CB 0.891 39.968 39.000 0.128 0.000 1.071 400 F HN 1.116 nan 8.300 nan 0.000 0.595 401 G N 1.125 110.055 108.800 0.215 0.000 2.175 401 G HA2 0.004 3.963 3.960 -0.001 0.000 0.244 401 G HA3 0.004 3.963 3.960 -0.001 0.000 0.244 401 G C 0.963 175.931 174.900 0.114 0.000 0.982 401 G CA 0.352 45.526 45.100 0.124 0.000 0.641 401 G HN 1.879 nan 8.290 nan 0.000 0.527 402 G N -1.061 107.822 108.800 0.139 0.000 2.179 402 G HA2 0.016 3.976 3.960 -0.001 0.000 0.257 402 G HA3 0.016 3.976 3.960 -0.001 0.000 0.257 402 G C 0.548 175.502 174.900 0.090 0.000 1.010 402 G CA 1.548 46.708 45.100 0.099 0.000 0.736 402 G HN 2.104 nan 8.290 nan 0.000 0.513 403 T N 0.915 115.551 114.554 0.137 0.000 2.723 403 T HA 0.511 4.860 4.350 -0.001 0.000 0.297 403 T C 0.425 175.238 174.700 0.188 0.000 0.925 403 T CA -0.272 61.934 62.100 0.177 0.000 1.030 403 T CB 0.015 69.029 68.868 0.243 0.000 0.905 403 T HN 0.377 nan 8.240 nan 0.000 0.502 404 N N 3.111 121.916 118.700 0.175 0.000 2.432 404 N HA 0.748 5.487 4.740 -0.001 0.000 0.292 404 N C -0.271 175.361 175.510 0.204 0.000 1.193 404 N CA -0.760 52.443 53.050 0.255 0.000 0.878 404 N CB 2.156 40.724 38.487 0.135 0.000 1.252 404 N HN 0.789 nan 8.380 nan 0.000 0.520 405 G N -0.800 108.120 108.800 0.199 0.000 2.703 405 G HA2 0.527 4.486 3.960 -0.001 0.000 0.294 405 G HA3 0.527 4.486 3.960 -0.001 0.000 0.294 405 G C -1.624 173.349 174.900 0.122 0.000 1.451 405 G CA -0.343 44.821 45.100 0.108 0.000 0.869 405 G HN 0.397 nan 8.290 nan 0.000 0.516 406 S N -0.271 115.505 115.700 0.128 0.000 2.540 406 S HA 0.732 5.201 4.470 -0.001 0.000 0.275 406 S C -0.768 173.913 174.600 0.136 0.000 1.123 406 S CA -0.580 57.683 58.200 0.104 0.000 0.907 406 S CB 1.731 64.992 63.200 0.101 0.000 1.081 406 S HN 0.585 nan 8.310 nan 0.000 0.476 407 L N 2.652 123.895 121.223 0.033 0.000 2.341 407 L HA 0.662 5.001 4.340 -0.001 0.000 0.267 407 L C -1.085 175.647 176.870 -0.230 0.000 1.009 407 L CA -0.841 53.925 54.840 -0.124 0.000 0.819 407 L CB 1.446 43.325 42.059 -0.299 0.000 1.323 407 L HN 0.491 nan 8.230 nan 0.000 0.425 408 I N 1.816 122.183 120.570 -0.338 0.000 2.436 408 I HA 0.362 4.532 4.170 -0.001 0.000 0.289 408 I C -1.094 174.818 176.117 -0.342 0.000 1.010 408 I CA -0.289 60.893 61.300 -0.197 0.000 1.098 408 I CB 1.750 39.731 38.000 -0.033 0.000 1.266 408 I HN 0.312 nan 8.210 nan 0.000 0.434 409 F N 5.102 125.113 119.950 0.103 0.000 2.469 409 F HA 0.476 5.002 4.527 -0.001 0.000 0.332 409 F C 0.392 176.239 175.800 0.078 0.000 1.103 409 F CA -0.646 57.392 58.000 0.063 0.000 0.979 409 F CB 1.709 40.724 39.000 0.025 0.000 1.137 409 F HN 0.281 nan 8.300 nan 0.000 0.463 410 K N 3.368 123.874 120.400 0.176 0.000 2.292 410 K HA 0.296 4.615 4.320 -0.001 0.000 0.257 410 K C -0.657 175.883 176.600 -0.100 0.000 0.940 410 K CA -0.869 55.362 56.287 -0.094 0.000 0.811 410 K CB 1.568 33.962 32.500 -0.177 0.000 1.120 410 K HN 0.682 nan 8.250 nan 0.000 0.428 411 K N 4.455 124.752 120.400 -0.171 0.000 2.453 411 K HA 0.010 4.329 4.320 -0.001 0.000 0.280 411 K C -0.244 176.295 176.600 -0.101 0.000 1.045 411 K CA 0.359 56.585 56.287 -0.102 0.000 1.059 411 K CB -0.185 32.258 32.500 -0.095 0.000 0.901 411 K HN 0.640 nan 8.250 nan 0.000 0.475 412 I N 0.000 120.532 120.570 -0.063 0.000 2.984 412 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 412 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 412 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494