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 1t09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKKISGGSV VEMQGDEMTR IIWELIKEKL IFPYVELDLH SYDLGIENRD DATA SEQUENCE ATNDQVTKDA AEAIKKHNVG VKCATITPDE KRVEEFKLKQ MWKSPNGTIR DATA SEQUENCE NILGGTVFRE AIICKNIPRL VSGWVKPIII GRHAYGDQYR ATDFVVPGPG DATA SEQUENCE KVEITYTPSD GTQKVTYLVH NFEEGGGVAM GMYNQDKSIE DFAHSSFQMA DATA SEQUENCE LSKGWPLYLS TKNTILKKYD GRFKDIFQEI YDKQYKSQFE AQKIWYEHRL DATA SEQUENCE IDDMVAQAMK SEGGFIWACK NYDGDVQSDS VAQGYGSLGM MTSVLVCPDG DATA SEQUENCE KTVEAEAAHG TVTRHYRMYQ KGQETSTNPI ASIFAWTRGL AHRAKLDNNK DATA SEQUENCE ELAFFANALE EVSIETIEAG FMTKDLAACI KGLPNVQRSD YLNTFEFMDK DATA SEQUENCE LGENLKIKLA QAKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.674 32.600 0.124 0.000 1.302 2 S N 1.225 116.938 115.700 0.022 0.000 2.407 2 S HA 0.356 4.820 4.470 -0.009 0.000 0.160 2 S C 0.782 175.372 174.600 -0.017 0.000 1.066 2 S CA 0.723 58.922 58.200 -0.001 0.000 1.501 2 S CB -0.660 62.539 63.200 -0.001 0.000 0.675 2 S HN 1.396 nan 8.310 nan 0.000 0.421 3 K N 1.455 121.845 120.400 -0.017 0.000 2.172 3 K HA 0.486 4.800 4.320 -0.009 0.000 0.276 3 K C -0.996 175.585 176.600 -0.032 0.000 1.013 3 K CA -0.847 55.422 56.287 -0.031 0.000 0.913 3 K CB 0.671 33.154 32.500 -0.029 0.000 1.055 3 K HN -0.044 nan 8.250 nan 0.000 0.461 4 K N 2.124 122.491 120.400 -0.056 0.000 2.494 4 K HA 0.057 4.371 4.320 -0.009 0.000 0.273 4 K C -0.020 176.547 176.600 -0.055 0.000 0.970 4 K CA 0.137 56.383 56.287 -0.068 0.000 0.963 4 K CB 0.179 32.621 32.500 -0.096 0.000 0.913 4 K HN 0.527 nan 8.250 nan 0.000 0.502 5 I N 0.960 121.488 120.570 -0.070 0.000 2.529 5 I HA -0.038 4.127 4.170 -0.009 0.000 0.284 5 I C 0.561 176.645 176.117 -0.055 0.000 1.082 5 I CA -0.020 61.245 61.300 -0.058 0.000 1.406 5 I CB 1.224 39.173 38.000 -0.086 0.000 1.405 5 I HN 0.388 nan 8.210 nan 0.000 0.548 6 S N 4.893 120.575 115.700 -0.029 0.000 2.701 6 S HA 0.195 4.660 4.470 -0.009 0.000 0.317 6 S C 1.272 175.869 174.600 -0.005 0.000 1.149 6 S CA -0.299 57.888 58.200 -0.022 0.000 1.052 6 S CB 0.022 63.213 63.200 -0.014 0.000 1.257 6 S HN 0.854 nan 8.310 nan 0.000 0.532 7 G N 2.981 111.780 108.800 -0.003 0.000 2.471 7 G HA2 0.389 4.344 3.960 -0.009 0.000 0.219 7 G HA3 0.389 4.344 3.960 -0.009 0.000 0.219 7 G C 0.953 175.882 174.900 0.048 0.000 1.125 7 G CA 0.387 45.505 45.100 0.030 0.000 0.775 7 G HN 1.355 nan 8.290 nan 0.000 0.548 8 G N -1.015 107.806 108.800 0.034 0.000 2.512 8 G HA2 0.009 3.963 3.960 -0.009 0.000 0.210 8 G HA3 0.009 3.963 3.960 -0.009 0.000 0.210 8 G C -0.030 174.900 174.900 0.051 0.000 1.295 8 G CA 0.148 45.275 45.100 0.044 0.000 0.934 8 G HN 0.995 nan 8.290 nan 0.000 0.554 9 S N -0.614 115.134 115.700 0.080 0.000 2.430 9 S HA 0.631 5.095 4.470 -0.009 0.000 0.289 9 S C -0.112 174.574 174.600 0.143 0.000 1.143 9 S CA 0.038 58.300 58.200 0.103 0.000 1.067 9 S CB 0.578 63.867 63.200 0.150 0.000 0.964 9 S HN 1.465 nan 8.310 nan 0.000 0.485 10 V N 5.457 125.467 119.914 0.160 0.000 2.841 10 V HA 0.486 4.601 4.120 -0.009 0.000 0.310 10 V C -0.652 175.580 176.094 0.230 0.000 1.090 10 V CA -0.820 61.586 62.300 0.176 0.000 0.930 10 V CB 2.316 34.235 31.823 0.160 0.000 1.014 10 V HN 0.671 nan 8.190 nan 0.000 0.425 11 V N 3.454 123.485 119.914 0.196 0.000 2.370 11 V HA 0.456 4.570 4.120 -0.009 0.000 0.279 11 V C 0.003 176.188 176.094 0.151 0.000 1.029 11 V CA -0.377 62.066 62.300 0.238 0.000 0.870 11 V CB 1.466 33.416 31.823 0.212 0.000 0.984 11 V HN 0.934 nan 8.190 nan 0.000 0.451 12 E N 5.385 125.712 120.200 0.211 0.000 2.171 12 E HA 0.590 4.935 4.350 -0.009 0.000 0.271 12 E C -1.322 175.408 176.600 0.217 0.000 0.916 12 E CA -0.808 55.710 56.400 0.196 0.000 0.774 12 E CB 1.617 31.519 29.700 0.337 0.000 1.128 12 E HN 0.643 nan 8.360 nan 0.000 0.403 13 M N 3.603 123.261 119.600 0.098 0.000 2.114 13 M HA 0.241 4.716 4.480 -0.009 0.000 0.332 13 M C -0.514 175.659 176.300 -0.211 0.000 1.014 13 M CA -0.412 54.884 55.300 -0.007 0.000 0.956 13 M CB 1.925 34.478 32.600 -0.078 0.000 1.551 13 M HN 0.373 nan 8.290 nan 0.000 0.427 14 Q N 1.018 120.737 119.800 -0.134 0.000 2.354 14 Q HA 0.563 4.897 4.340 -0.009 0.000 0.244 14 Q C 0.521 176.319 176.000 -0.338 0.000 0.969 14 Q CA -0.213 55.424 55.803 -0.276 0.000 0.885 14 Q CB 1.356 30.069 28.738 -0.042 0.000 1.241 14 Q HN 0.894 nan 8.270 nan 0.000 0.461 15 G N 0.944 109.489 108.800 -0.425 0.000 3.175 15 G HA2 0.348 4.303 3.960 -0.009 0.000 0.153 15 G HA3 0.348 4.303 3.960 -0.009 0.000 0.153 15 G C -0.857 173.909 174.900 -0.223 0.000 1.216 15 G CA -0.360 44.547 45.100 -0.323 0.000 0.943 15 G HN 0.570 nan 8.290 nan 0.000 0.611 16 D N -0.799 119.470 120.400 -0.218 0.000 2.533 16 D HA 0.368 5.003 4.640 -0.009 0.000 0.247 16 D C 0.150 176.271 176.300 -0.298 0.000 1.056 16 D CA -0.297 53.567 54.000 -0.226 0.000 1.054 16 D CB 2.125 42.793 40.800 -0.219 0.000 1.400 16 D HN 0.575 nan 8.370 nan 0.000 0.533 17 E N -0.504 119.387 120.200 -0.515 0.000 3.498 17 E HA -0.354 3.990 4.350 -0.009 0.000 0.395 17 E C 1.146 177.354 176.600 -0.652 0.000 1.577 17 E CA 1.269 56.999 56.400 -1.115 0.000 1.700 17 E CB -0.682 28.550 29.700 -0.780 0.000 1.647 17 E HN 0.336 nan 8.360 nan 0.000 0.442 18 M N 1.065 120.489 119.600 -0.292 0.000 2.149 18 M HA -0.135 4.340 4.480 -0.009 0.000 0.261 18 M C 2.397 178.669 176.300 -0.047 0.000 1.064 18 M CA 2.841 58.118 55.300 -0.038 0.000 1.102 18 M CB -0.660 31.983 32.600 0.072 0.000 1.369 18 M HN 0.611 nan 8.290 nan 0.000 0.408 19 T N -2.096 112.440 114.554 -0.031 0.000 2.833 19 T HA -0.194 4.151 4.350 -0.009 0.000 0.269 19 T C 1.909 176.656 174.700 0.079 0.000 1.054 19 T CA 1.534 63.672 62.100 0.062 0.000 1.135 19 T CB -0.651 68.248 68.868 0.051 0.000 0.869 19 T HN 0.548 nan 8.240 nan 0.000 0.466 20 R N 0.725 121.207 120.500 -0.030 0.000 2.115 20 R HA -0.028 4.307 4.340 -0.009 0.000 0.230 20 R C 2.101 178.457 176.300 0.095 0.000 1.111 20 R CA 1.058 57.168 56.100 0.017 0.000 0.976 20 R CB -0.343 29.919 30.300 -0.063 0.000 0.870 20 R HN 0.317 nan 8.270 nan 0.000 0.445 21 I N 2.032 122.607 120.570 0.010 0.000 2.133 21 I HA -0.250 3.914 4.170 -0.009 0.000 0.238 21 I C 2.543 178.672 176.117 0.020 0.000 1.074 21 I CA 1.323 62.614 61.300 -0.016 0.000 1.342 21 I CB -1.190 36.669 38.000 -0.236 0.000 1.053 21 I HN 0.353 nan 8.210 nan 0.000 0.404 22 I N -2.049 118.526 120.570 0.009 0.000 2.454 22 I HA -0.257 3.908 4.170 -0.009 0.000 0.254 22 I C 2.613 178.794 176.117 0.106 0.000 1.156 22 I CA 1.241 62.551 61.300 0.016 0.000 1.433 22 I CB -0.711 37.310 38.000 0.034 0.000 1.082 22 I HN 0.308 nan 8.210 nan 0.000 0.432 23 W N 2.823 124.128 121.300 0.008 0.000 2.335 23 W HA -0.182 4.472 4.660 -0.009 0.000 0.311 23 W C 2.318 178.828 176.519 -0.016 0.000 1.213 23 W CA 1.758 59.139 57.345 0.060 0.000 1.274 23 W CB -0.067 29.456 29.460 0.105 0.000 1.148 23 W HN 0.237 nan 8.180 nan 0.000 0.498 24 E N 0.587 120.902 120.200 0.193 0.000 2.150 24 E HA -0.175 4.170 4.350 -0.009 0.000 0.193 24 E C 2.274 178.825 176.600 -0.082 0.000 0.985 24 E CA 1.102 57.534 56.400 0.053 0.000 0.814 24 E CB -0.826 28.953 29.700 0.131 0.000 0.752 24 E HN 0.430 nan 8.360 nan 0.000 0.466 25 L N 0.343 121.535 121.223 -0.053 0.000 2.141 25 L HA -0.120 4.215 4.340 -0.009 0.000 0.209 25 L C 2.452 179.206 176.870 -0.193 0.000 1.094 25 L CA 0.702 55.497 54.840 -0.076 0.000 0.763 25 L CB -0.296 41.728 42.059 -0.058 0.000 0.908 25 L HN 0.099 nan 8.230 nan 0.000 0.437 26 I N -0.321 120.069 120.570 -0.300 0.000 2.202 26 I HA -0.282 3.883 4.170 -0.009 0.000 0.242 26 I C 2.524 178.219 176.117 -0.704 0.000 1.091 26 I CA 1.321 62.338 61.300 -0.472 0.000 1.368 26 I CB -0.223 37.421 38.000 -0.593 0.000 1.058 26 I HN 0.190 nan 8.210 nan 0.000 0.410 27 K N 0.450 120.308 120.400 -0.905 0.000 2.026 27 K HA -0.243 4.072 4.320 -0.009 0.000 0.208 27 K C 2.084 178.154 176.600 -0.882 0.000 1.048 27 K CA 1.552 57.084 56.287 -1.259 0.000 0.929 27 K CB -0.224 31.449 32.500 -1.378 0.000 0.713 27 K HN 0.335 nan 8.250 nan 0.000 0.439 28 E N 1.173 121.109 120.200 -0.440 0.000 2.106 28 E HA -0.177 4.168 4.350 -0.009 0.000 0.192 28 E C 1.492 178.032 176.600 -0.100 0.000 0.984 28 E CA 1.235 57.547 56.400 -0.146 0.000 0.806 28 E CB 0.287 29.963 29.700 -0.040 0.000 0.750 28 E HN 0.185 nan 8.360 nan 0.000 0.458 29 K N -0.683 119.638 120.400 -0.132 0.000 2.335 29 K HA 0.150 4.464 4.320 -0.009 0.000 0.195 29 K C 1.907 178.497 176.600 -0.015 0.000 1.058 29 K CA 0.136 56.388 56.287 -0.059 0.000 0.988 29 K CB 0.615 33.087 32.500 -0.046 0.000 0.880 29 K HN 0.160 nan 8.250 nan 0.000 0.513 30 L N 0.014 121.176 121.223 -0.101 0.000 2.609 30 L HA 0.140 4.474 4.340 -0.009 0.000 0.230 30 L C 1.646 178.573 176.870 0.096 0.000 1.064 30 L CA 0.017 54.851 54.840 -0.011 0.000 0.873 30 L CB 0.144 42.112 42.059 -0.152 0.000 1.139 30 L HN 0.008 nan 8.230 nan 0.000 0.490 31 I N -0.567 119.895 120.570 -0.181 0.000 2.681 31 I HA -0.020 4.145 4.170 -0.009 0.000 0.247 31 I C 2.409 178.517 176.117 -0.015 0.000 1.091 31 I CA 1.228 62.429 61.300 -0.165 0.000 1.442 31 I CB -1.134 36.482 38.000 -0.641 0.000 1.219 31 I HN 0.083 nan 8.210 nan 0.000 0.451 32 F N 1.798 121.636 119.950 -0.187 0.000 2.126 32 F HA -0.151 4.370 4.527 -0.009 0.000 0.299 32 F C -0.138 175.542 175.800 -0.200 0.000 1.096 32 F CA 0.951 58.849 58.000 -0.170 0.000 1.255 32 F CB -1.785 37.122 39.000 -0.155 0.000 0.997 32 F HN 0.124 nan 8.300 nan 0.000 0.479 33 P HA -0.175 nan 4.420 nan 0.000 0.223 33 P C 0.131 177.025 177.300 -0.677 0.000 1.144 33 P CA 1.689 64.556 63.100 -0.389 0.000 0.783 33 P CB -0.185 31.209 31.700 -0.511 0.000 0.771 34 Y N -3.457 116.771 120.300 -0.119 0.000 2.432 34 Y HA 0.242 4.787 4.550 -0.009 0.000 0.252 34 Y C 0.575 176.260 175.900 -0.358 0.000 1.097 34 Y CA -0.222 57.730 58.100 -0.247 0.000 1.250 34 Y CB 0.787 39.036 38.460 -0.351 0.000 1.245 34 Y HN -0.367 nan 8.280 nan 0.000 0.522 35 V N 1.017 120.827 119.914 -0.173 0.000 2.709 35 V HA 0.362 4.477 4.120 -0.009 0.000 0.308 35 V C -0.657 175.403 176.094 -0.056 0.000 1.062 35 V CA -1.155 61.047 62.300 -0.162 0.000 0.901 35 V CB 2.353 34.044 31.823 -0.221 0.000 1.003 35 V HN -0.083 nan 8.190 nan 0.000 0.425 36 E N 4.156 124.316 120.200 -0.066 0.000 2.175 36 E HA 0.672 5.016 4.350 -0.009 0.000 0.278 36 E C -1.136 175.442 176.600 -0.036 0.000 0.969 36 E CA -0.315 56.040 56.400 -0.075 0.000 0.796 36 E CB 2.340 31.986 29.700 -0.089 0.000 1.104 36 E HN 0.502 nan 8.360 nan 0.000 0.395 37 L N 1.698 122.904 121.223 -0.030 0.000 2.354 37 L HA 0.363 4.697 4.340 -0.009 0.000 0.264 37 L C -0.091 176.744 176.870 -0.057 0.000 1.008 37 L CA -0.904 53.940 54.840 0.007 0.000 0.819 37 L CB 1.845 43.973 42.059 0.115 0.000 1.339 37 L HN 0.227 nan 8.230 nan 0.000 0.420 38 D N 3.469 123.823 120.400 -0.077 0.000 2.563 38 D HA 0.224 4.858 4.640 -0.009 0.000 0.222 38 D C -0.063 176.040 176.300 -0.330 0.000 1.145 38 D CA 0.063 53.951 54.000 -0.188 0.000 1.001 38 D CB 0.680 41.391 40.800 -0.149 0.000 1.049 38 D HN 0.246 nan 8.370 nan 0.000 0.515 39 L N 1.926 123.012 121.223 -0.229 0.000 2.477 39 L HA 0.017 4.351 4.340 -0.009 0.000 0.272 39 L C 0.099 176.784 176.870 -0.309 0.000 1.157 39 L CA 0.082 54.830 54.840 -0.154 0.000 0.889 39 L CB 0.139 42.213 42.059 0.026 0.000 1.158 39 L HN 0.249 nan 8.230 nan 0.000 0.473 40 H N 1.604 120.675 119.070 0.001 0.000 2.680 40 H HA 0.203 4.754 4.556 -0.009 0.000 0.260 40 H C -0.095 175.231 175.328 -0.003 0.000 1.328 40 H CA -0.431 55.607 56.048 -0.017 0.000 1.269 40 H CB 0.574 30.396 29.762 0.099 0.000 1.446 40 H HN 0.495 nan 8.280 nan 0.000 0.527 41 S N 2.003 117.651 115.700 -0.088 0.000 2.462 41 S HA 0.484 4.949 4.470 -0.009 0.000 0.294 41 S C -0.844 173.552 174.600 -0.340 0.000 1.144 41 S CA -0.855 57.325 58.200 -0.034 0.000 1.088 41 S CB 0.995 64.255 63.200 0.101 0.000 1.009 41 S HN 0.338 nan 8.310 nan 0.000 0.484 42 Y N 0.582 120.922 120.300 0.066 0.000 2.364 42 Y HA 0.415 4.960 4.550 -0.009 0.000 0.340 42 Y C 0.015 175.910 175.900 -0.009 0.000 0.975 42 Y CA -1.114 56.999 58.100 0.022 0.000 1.089 42 Y CB 1.332 39.793 38.460 0.002 0.000 1.192 42 Y HN 0.665 nan 8.280 nan 0.000 0.454 43 D N 3.868 124.314 120.400 0.077 0.000 2.374 43 D HA 0.164 4.799 4.640 -0.009 0.000 0.240 43 D C -0.066 176.222 176.300 -0.020 0.000 1.229 43 D CA 0.221 54.230 54.000 0.016 0.000 0.895 43 D CB 0.531 41.332 40.800 0.001 0.000 1.046 43 D HN 0.622 nan 8.370 nan 0.000 0.498 44 L N 3.176 124.362 121.223 -0.061 0.000 2.783 44 L HA 0.323 4.658 4.340 -0.009 0.000 0.236 44 L C 1.411 178.194 176.870 -0.146 0.000 1.225 44 L CA -0.616 54.159 54.840 -0.108 0.000 1.026 44 L CB 0.096 42.081 42.059 -0.123 0.000 1.314 44 L HN 0.319 nan 8.230 nan 0.000 0.489 45 G N -0.108 108.614 108.800 -0.131 0.000 2.544 45 G HA2 0.127 4.082 3.960 -0.009 0.000 0.242 45 G HA3 0.127 4.082 3.960 -0.009 0.000 0.242 45 G C 0.864 175.652 174.900 -0.187 0.000 1.247 45 G CA -0.400 44.609 45.100 -0.151 0.000 0.840 45 G HN 0.111 nan 8.290 nan 0.000 0.578 46 I N 0.510 120.925 120.570 -0.260 0.000 2.163 46 I HA -0.152 4.013 4.170 -0.009 0.000 0.243 46 I C 2.474 178.447 176.117 -0.240 0.000 1.085 46 I CA 1.803 62.911 61.300 -0.321 0.000 1.347 46 I CB -0.102 37.532 38.000 -0.610 0.000 1.044 46 I HN 0.626 nan 8.210 nan 0.000 0.408 47 E N 0.061 120.154 120.200 -0.178 0.000 2.204 47 E HA -0.232 4.113 4.350 -0.009 0.000 0.195 47 E C 1.932 178.500 176.600 -0.053 0.000 0.990 47 E CA 1.355 57.731 56.400 -0.040 0.000 0.821 47 E CB -0.467 29.264 29.700 0.050 0.000 0.750 47 E HN 0.544 nan 8.360 nan 0.000 0.477 48 N N 0.220 118.867 118.700 -0.089 0.000 2.333 48 N HA -0.007 4.728 4.740 -0.009 0.000 0.178 48 N C 1.438 176.848 175.510 -0.166 0.000 1.018 48 N CA 0.646 53.641 53.050 -0.091 0.000 0.882 48 N CB 0.197 38.644 38.487 -0.067 0.000 0.984 48 N HN -0.021 nan 8.380 nan 0.000 0.434 49 R N -0.064 120.290 120.500 -0.244 0.000 2.081 49 R HA -0.100 4.234 4.340 -0.009 0.000 0.235 49 R C 1.407 177.335 176.300 -0.619 0.000 1.131 49 R CA 1.571 57.418 56.100 -0.422 0.000 0.960 49 R CB -0.339 29.691 30.300 -0.450 0.000 0.856 49 R HN 0.320 nan 8.270 nan 0.000 0.436 50 D N 0.237 120.395 120.400 -0.403 0.000 2.078 50 D HA -0.130 4.505 4.640 -0.009 0.000 0.193 50 D C 1.824 178.074 176.300 -0.084 0.000 0.990 50 D CA 1.721 55.629 54.000 -0.153 0.000 0.827 50 D CB -0.088 40.808 40.800 0.160 0.000 0.975 50 D HN 0.212 nan 8.370 nan 0.000 0.451 51 A N -0.534 122.252 122.820 -0.056 0.000 1.917 51 A HA -0.187 4.127 4.320 -0.009 0.000 0.219 51 A C 2.201 179.755 177.584 -0.051 0.000 1.182 51 A CA 2.723 54.748 52.037 -0.020 0.000 0.633 51 A CB -1.193 17.800 19.000 -0.012 0.000 0.819 51 A HN 0.468 nan 8.150 nan 0.000 0.448 52 T N -3.960 110.521 114.554 -0.123 0.000 3.188 52 T HA 0.153 4.498 4.350 -0.009 0.000 0.250 52 T C 0.399 174.993 174.700 -0.176 0.000 1.077 52 T CA 0.255 62.286 62.100 -0.115 0.000 0.967 52 T CB -0.462 68.344 68.868 -0.104 0.000 1.006 52 T HN 0.450 nan 8.240 nan 0.000 0.552 53 N N 2.201 120.744 118.700 -0.261 0.000 2.727 53 N HA -0.206 4.528 4.740 -0.009 0.000 0.249 53 N C 0.131 175.287 175.510 -0.590 0.000 1.048 53 N CA 1.281 54.120 53.050 -0.352 0.000 0.714 53 N CB -1.448 37.055 38.487 0.027 0.000 0.959 53 N HN 0.709 nan 8.380 nan 0.000 0.544 54 D N -1.492 118.415 120.400 -0.822 0.000 3.046 54 D HA -0.238 4.396 4.640 -0.009 0.000 0.210 54 D C 1.156 177.294 176.300 -0.269 0.000 1.124 54 D CA 1.858 55.503 54.000 -0.592 0.000 0.986 54 D CB -0.654 39.816 40.800 -0.550 0.000 1.118 54 D HN 0.558 nan 8.370 nan 0.000 0.416 55 Q N 0.184 119.864 119.800 -0.200 0.000 2.170 55 Q HA -0.034 4.301 4.340 -0.009 0.000 0.203 55 Q C 2.078 178.025 176.000 -0.087 0.000 0.976 55 Q CA 1.957 57.697 55.803 -0.104 0.000 0.858 55 Q CB -0.373 28.326 28.738 -0.064 0.000 0.907 55 Q HN 0.467 nan 8.270 nan 0.000 0.433 56 V N -0.321 119.536 119.914 -0.094 0.000 2.407 56 V HA -0.260 3.855 4.120 -0.009 0.000 0.248 56 V C 1.677 177.718 176.094 -0.089 0.000 1.055 56 V CA 2.499 64.779 62.300 -0.032 0.000 1.049 56 V CB -0.694 31.123 31.823 -0.009 0.000 0.662 56 V HN 0.572 nan 8.190 nan 0.000 0.455 57 T N 0.353 114.829 114.554 -0.130 0.000 2.652 57 T HA -0.256 4.088 4.350 -0.009 0.000 0.267 57 T C 1.812 176.421 174.700 -0.151 0.000 1.039 57 T CA 2.192 64.209 62.100 -0.138 0.000 1.153 57 T CB -0.328 68.462 68.868 -0.130 0.000 0.863 57 T HN 0.557 nan 8.240 nan 0.000 0.428 58 K N 1.016 121.340 120.400 -0.126 0.000 2.032 58 K HA -0.132 4.182 4.320 -0.009 0.000 0.209 58 K C 2.143 178.643 176.600 -0.168 0.000 1.048 58 K CA 1.644 57.861 56.287 -0.116 0.000 0.927 58 K CB -0.275 32.178 32.500 -0.077 0.000 0.712 58 K HN 0.219 nan 8.250 nan 0.000 0.441 59 D N 0.595 120.882 120.400 -0.187 0.000 2.182 59 D HA -0.141 4.494 4.640 -0.009 0.000 0.201 59 D C 1.764 177.684 176.300 -0.634 0.000 0.986 59 D CA 1.290 55.128 54.000 -0.270 0.000 0.847 59 D CB -0.145 40.586 40.800 -0.116 0.000 0.942 59 D HN 0.280 nan 8.370 nan 0.000 0.467 60 A N 0.680 123.092 122.820 -0.681 0.000 1.872 60 A HA 0.067 4.381 4.320 -0.009 0.000 0.214 60 A C 2.286 179.637 177.584 -0.390 0.000 1.187 60 A CA 1.866 53.440 52.037 -0.773 0.000 0.614 60 A CB -0.781 17.977 19.000 -0.404 0.000 0.826 60 A HN 0.217 nan 8.150 nan 0.000 0.442 61 A N -0.354 122.315 122.820 -0.252 0.000 1.902 61 A HA -0.196 4.119 4.320 -0.009 0.000 0.217 61 A C 2.041 179.535 177.584 -0.150 0.000 1.181 61 A CA 1.803 53.745 52.037 -0.158 0.000 0.623 61 A CB -0.566 18.365 19.000 -0.116 0.000 0.818 61 A HN 0.660 nan 8.150 nan 0.000 0.443 62 E N -0.084 120.013 120.200 -0.173 0.000 2.085 62 E HA -0.172 4.173 4.350 -0.009 0.000 0.194 62 E C 2.163 178.675 176.600 -0.148 0.000 0.994 62 E CA 1.117 57.433 56.400 -0.140 0.000 0.801 62 E CB -0.241 29.382 29.700 -0.127 0.000 0.743 62 E HN 0.542 nan 8.360 nan 0.000 0.453 63 A N 1.060 123.765 122.820 -0.191 0.000 1.902 63 A HA -0.148 4.166 4.320 -0.009 0.000 0.217 63 A C 2.152 179.708 177.584 -0.047 0.000 1.181 63 A CA 1.270 53.251 52.037 -0.093 0.000 0.623 63 A CB -0.568 18.401 19.000 -0.052 0.000 0.818 63 A HN 0.310 nan 8.150 nan 0.000 0.443 64 I N -0.523 120.007 120.570 -0.066 0.000 2.179 64 I HA -0.269 3.895 4.170 -0.009 0.000 0.242 64 I C 2.500 178.591 176.117 -0.043 0.000 1.088 64 I CA 1.864 63.149 61.300 -0.025 0.000 1.357 64 I CB -0.344 37.630 38.000 -0.044 0.000 1.051 64 I HN 0.356 nan 8.210 nan 0.000 0.409 65 K N 1.568 121.924 120.400 -0.072 0.000 2.160 65 K HA -0.267 4.048 4.320 -0.009 0.000 0.206 65 K C 2.192 178.735 176.600 -0.096 0.000 1.047 65 K CA 1.800 58.045 56.287 -0.070 0.000 0.930 65 K CB -0.038 32.418 32.500 -0.073 0.000 0.720 65 K HN 0.237 nan 8.250 nan 0.000 0.450 66 K N -1.201 119.099 120.400 -0.166 0.000 2.242 66 K HA -0.060 4.254 4.320 -0.009 0.000 0.200 66 K C 1.090 177.454 176.600 -0.393 0.000 1.050 66 K CA 0.706 56.816 56.287 -0.295 0.000 0.981 66 K CB 0.221 32.475 32.500 -0.410 0.000 0.795 66 K HN 0.265 nan 8.250 nan 0.000 0.477 67 H N 0.440 119.471 119.070 -0.065 0.000 2.652 67 H HA 0.210 4.761 4.556 -0.009 0.000 0.274 67 H C 0.208 175.550 175.328 0.023 0.000 1.021 67 H CA 0.133 56.160 56.048 -0.035 0.000 1.187 67 H CB 0.741 30.449 29.762 -0.090 0.000 1.505 67 H HN 0.306 nan 8.280 nan 0.000 0.530 68 N N 0.020 118.771 118.700 0.086 0.000 2.927 68 N HA -0.177 4.557 4.740 -0.009 0.000 0.220 68 N C 0.010 175.573 175.510 0.088 0.000 0.845 68 N CA 1.207 54.309 53.050 0.086 0.000 1.089 68 N CB -0.943 37.622 38.487 0.130 0.000 0.994 68 N HN 0.067 nan 8.380 nan 0.000 0.616 69 V N 0.611 120.597 119.914 0.120 0.000 2.378 69 V HA 0.766 4.880 4.120 -0.009 0.000 0.288 69 V C 0.652 176.779 176.094 0.055 0.000 1.016 69 V CA -0.293 62.060 62.300 0.089 0.000 0.840 69 V CB 1.633 33.540 31.823 0.140 0.000 0.994 69 V HN 0.302 nan 8.190 nan 0.000 0.431 70 G N 3.285 112.084 108.800 -0.002 0.000 2.590 70 G HA2 0.676 4.631 3.960 -0.009 0.000 0.310 70 G HA3 0.676 4.631 3.960 -0.009 0.000 0.310 70 G C -0.959 173.899 174.900 -0.070 0.000 1.347 70 G CA -0.615 44.474 45.100 -0.019 0.000 0.963 70 G HN 0.921 nan 8.290 nan 0.000 0.494 71 V N -0.367 119.478 119.914 -0.115 0.000 2.448 71 V HA 0.796 4.910 4.120 -0.009 0.000 0.295 71 V C -0.398 175.655 176.094 -0.068 0.000 1.025 71 V CA -1.266 60.928 62.300 -0.177 0.000 0.859 71 V CB 1.441 32.919 31.823 -0.575 0.000 0.988 71 V HN 0.746 nan 8.190 nan 0.000 0.431 72 K N 3.762 124.119 120.400 -0.072 0.000 2.324 72 K HA 0.662 4.977 4.320 -0.009 0.000 0.253 72 K C -0.843 175.457 176.600 -0.500 0.000 0.932 72 K CA -0.482 55.659 56.287 -0.242 0.000 0.799 72 K CB 1.984 34.375 32.500 -0.182 0.000 1.154 72 K HN 1.004 nan 8.250 nan 0.000 0.425 73 C N 3.273 121.985 119.300 -0.980 0.000 2.398 73 C HA 0.687 5.141 4.460 -0.009 0.000 0.364 73 C C 0.583 175.278 174.990 -0.492 0.000 1.219 73 C CA -0.454 57.900 59.018 -1.107 0.000 2.312 73 C CB -0.014 26.756 27.740 -1.617 0.000 2.428 73 C HN 0.918 nan 8.230 nan 0.000 0.564 74 A N 3.936 126.572 122.820 -0.306 0.000 2.531 74 A HA 0.511 4.826 4.320 -0.009 0.000 0.236 74 A C 0.516 177.980 177.584 -0.200 0.000 1.062 74 A CA 0.737 52.657 52.037 -0.196 0.000 0.760 74 A CB -0.082 18.859 19.000 -0.098 0.000 0.995 74 A HN 1.253 nan 8.150 nan 0.000 0.501 75 T N -0.006 114.452 114.554 -0.160 0.000 2.900 75 T HA 0.628 4.973 4.350 -0.009 0.000 0.295 75 T C -0.263 174.370 174.700 -0.112 0.000 1.044 75 T CA -0.585 61.423 62.100 -0.153 0.000 0.995 75 T CB 0.820 69.595 68.868 -0.155 0.000 1.072 75 T HN 0.430 nan 8.240 nan 0.000 0.473 76 I N 2.455 122.953 120.570 -0.120 0.000 2.533 76 I HA 0.169 4.334 4.170 -0.009 0.000 0.284 76 I C 0.475 176.560 176.117 -0.053 0.000 1.109 76 I CA -0.030 61.221 61.300 -0.081 0.000 1.412 76 I CB 0.703 38.634 38.000 -0.115 0.000 1.396 76 I HN 0.686 nan 8.210 nan 0.000 0.543 77 T N 7.882 122.425 114.554 -0.018 0.000 2.762 77 T HA 0.275 4.619 4.350 -0.009 0.000 0.303 77 T C -2.188 172.529 174.700 0.028 0.000 0.977 77 T CA -1.192 60.912 62.100 0.006 0.000 0.961 77 T CB 0.594 69.464 68.868 0.004 0.000 0.944 77 T HN 0.317 nan 8.240 nan 0.000 0.481 78 P HA 0.150 nan 4.420 nan 0.000 0.264 78 P C -0.599 176.726 177.300 0.041 0.000 1.183 78 P CA -0.022 63.116 63.100 0.063 0.000 0.763 78 P CB 0.455 32.210 31.700 0.091 0.000 0.807 79 D N 0.002 120.430 120.400 0.047 0.000 2.592 79 D HA 0.193 4.828 4.640 -0.009 0.000 0.263 79 D C 0.656 176.976 176.300 0.033 0.000 1.132 79 D CA -0.714 53.304 54.000 0.030 0.000 0.996 79 D CB 0.253 41.073 40.800 0.032 0.000 1.442 79 D HN 0.027 nan 8.370 nan 0.000 0.486 80 E N 0.381 120.592 120.200 0.019 0.000 2.086 80 E HA -0.248 4.096 4.350 -0.009 0.000 0.205 80 E C 1.504 178.126 176.600 0.037 0.000 1.027 80 E CA 2.036 58.446 56.400 0.017 0.000 0.830 80 E CB -0.400 29.306 29.700 0.009 0.000 0.751 80 E HN 0.418 nan 8.360 nan 0.000 0.456 81 K N 0.306 120.733 120.400 0.045 0.000 2.044 81 K HA -0.073 4.242 4.320 -0.009 0.000 0.210 81 K C 2.051 178.707 176.600 0.094 0.000 1.049 81 K CA 1.280 57.601 56.287 0.057 0.000 0.927 81 K CB -0.149 32.384 32.500 0.056 0.000 0.713 81 K HN -0.026 nan 8.250 nan 0.000 0.443 82 R N 0.385 120.965 120.500 0.132 0.000 2.081 82 R HA -0.039 4.295 4.340 -0.009 0.000 0.235 82 R C 2.292 178.743 176.300 0.251 0.000 1.131 82 R CA 1.014 57.259 56.100 0.243 0.000 0.960 82 R CB -1.174 29.250 30.300 0.207 0.000 0.856 82 R HN 0.088 nan 8.270 nan 0.000 0.436 83 V N 1.459 121.456 119.914 0.138 0.000 2.380 83 V HA -0.254 3.860 4.120 -0.009 0.000 0.251 83 V C 2.403 178.562 176.094 0.108 0.000 1.063 83 V CA 2.178 64.540 62.300 0.103 0.000 1.055 83 V CB -0.457 31.379 31.823 0.023 0.000 0.657 83 V HN 0.286 nan 8.190 nan 0.000 0.455 84 E N 0.361 120.610 120.200 0.082 0.000 2.076 84 E HA -0.183 4.162 4.350 -0.009 0.000 0.190 84 E C 2.219 178.835 176.600 0.027 0.000 0.979 84 E CA 1.456 57.884 56.400 0.047 0.000 0.807 84 E CB -0.298 29.417 29.700 0.026 0.000 0.761 84 E HN 0.626 nan 8.360 nan 0.000 0.454 85 E N -1.157 119.056 120.200 0.022 0.000 2.085 85 E HA -0.173 4.171 4.350 -0.009 0.000 0.194 85 E C 0.656 177.048 176.600 -0.347 0.000 0.994 85 E CA 1.214 57.511 56.400 -0.172 0.000 0.801 85 E CB -0.084 29.492 29.700 -0.207 0.000 0.743 85 E HN 0.353 nan 8.360 nan 0.000 0.453 86 F N 0.097 120.085 119.950 0.064 0.000 2.653 86 F HA 0.276 4.798 4.527 -0.009 0.000 0.304 86 F C 0.059 175.901 175.800 0.071 0.000 1.092 86 F CA -0.278 57.766 58.000 0.073 0.000 1.279 86 F CB 0.706 39.758 39.000 0.087 0.000 1.044 86 F HN -0.225 nan 8.300 nan 0.000 0.564 87 K N 1.105 121.610 120.400 0.174 0.000 3.148 87 K HA -0.209 4.106 4.320 -0.009 0.000 0.267 87 K C -0.123 176.571 176.600 0.157 0.000 0.996 87 K CA 0.271 56.633 56.287 0.125 0.000 0.737 87 K CB -2.109 30.450 32.500 0.098 0.000 1.308 87 K HN 0.414 nan 8.250 nan 0.000 0.470 88 L N 0.996 122.329 121.223 0.183 0.000 2.482 88 L HA -0.015 4.319 4.340 -0.009 0.000 0.273 88 L C 1.734 178.650 176.870 0.077 0.000 1.228 88 L CA 0.453 55.405 54.840 0.186 0.000 0.827 88 L CB 0.189 42.346 42.059 0.164 0.000 1.099 88 L HN 0.258 nan 8.230 nan 0.000 0.494 89 K N 1.493 121.942 120.400 0.080 0.000 2.498 89 K HA 0.285 4.600 4.320 -0.009 0.000 0.207 89 K C -0.199 176.254 176.600 -0.245 0.000 1.033 89 K CA -0.286 55.992 56.287 -0.015 0.000 1.138 89 K CB 0.744 33.301 32.500 0.095 0.000 0.860 89 K HN 0.594 nan 8.250 nan 0.000 0.490 90 Q N 0.712 120.219 119.800 -0.488 0.000 2.896 90 Q HA 0.082 4.417 4.340 -0.009 0.000 0.241 90 Q C -1.838 173.618 176.000 -0.907 0.000 0.999 90 Q CA -0.318 55.039 55.803 -0.743 0.000 0.912 90 Q CB 1.180 29.228 28.738 -1.149 0.000 2.012 90 Q HN 0.375 nan 8.270 nan 0.000 0.489 91 M N 3.814 123.084 119.600 -0.549 0.000 2.319 91 M HA 0.281 4.756 4.480 -0.009 0.000 0.343 91 M C -1.261 174.857 176.300 -0.304 0.000 1.364 91 M CA -0.247 54.842 55.300 -0.352 0.000 1.292 91 M CB 0.200 32.701 32.600 -0.166 0.000 1.432 91 M HN 0.436 nan 8.290 nan 0.000 0.448 92 W N 5.120 126.412 121.300 -0.014 0.000 2.223 92 W HA 0.121 4.776 4.660 -0.009 0.000 0.334 92 W C 0.406 176.909 176.519 -0.027 0.000 1.334 92 W CA -0.541 56.790 57.345 -0.024 0.000 1.246 92 W CB 0.168 29.606 29.460 -0.036 0.000 1.184 92 W HN 0.425 nan 8.180 nan 0.000 0.563 93 K N 2.126 122.655 120.400 0.215 0.000 2.355 93 K HA 0.100 4.415 4.320 -0.009 0.000 0.270 93 K C 0.615 177.268 176.600 0.088 0.000 1.003 93 K CA -0.465 55.887 56.287 0.108 0.000 0.957 93 K CB 0.726 33.275 32.500 0.081 0.000 0.939 93 K HN 0.436 nan 8.250 nan 0.000 0.482 94 S N 3.225 118.952 115.700 0.045 0.000 2.626 94 S HA -0.004 4.461 4.470 -0.009 0.000 0.303 94 S C -1.252 173.347 174.600 -0.001 0.000 1.256 94 S CA -1.145 57.064 58.200 0.016 0.000 1.069 94 S CB 0.379 63.580 63.200 0.001 0.000 0.807 94 S HN 0.434 nan 8.310 nan 0.000 0.500 95 P HA -0.060 nan 4.420 nan 0.000 0.223 95 P C 0.770 178.036 177.300 -0.056 0.000 1.151 95 P CA 0.776 63.846 63.100 -0.051 0.000 0.787 95 P CB 0.007 31.657 31.700 -0.082 0.000 0.788 96 N N 0.251 118.919 118.700 -0.053 0.000 2.244 96 N HA -0.074 4.660 4.740 -0.009 0.000 0.183 96 N C 2.072 177.558 175.510 -0.039 0.000 1.016 96 N CA 1.488 54.505 53.050 -0.055 0.000 0.866 96 N CB -0.690 37.764 38.487 -0.056 0.000 0.980 96 N HN 0.231 nan 8.380 nan 0.000 0.430 97 G N 0.735 109.520 108.800 -0.025 0.000 2.394 97 G HA2 -0.167 3.788 3.960 -0.009 0.000 0.214 97 G HA3 -0.167 3.788 3.960 -0.009 0.000 0.214 97 G C 1.567 176.460 174.900 -0.012 0.000 1.176 97 G CA 1.064 46.157 45.100 -0.012 0.000 0.786 97 G HN 0.215 nan 8.290 nan 0.000 0.533 98 T N 1.621 116.167 114.554 -0.014 0.000 2.699 98 T HA -0.111 4.233 4.350 -0.009 0.000 0.268 98 T C 2.350 177.030 174.700 -0.033 0.000 1.036 98 T CA 1.178 63.267 62.100 -0.018 0.000 1.147 98 T CB -0.158 68.695 68.868 -0.024 0.000 0.862 98 T HN 0.242 nan 8.240 nan 0.000 0.446 99 I N 0.470 121.012 120.570 -0.046 0.000 2.233 99 I HA -0.124 4.041 4.170 -0.009 0.000 0.243 99 I C 2.816 178.909 176.117 -0.041 0.000 1.093 99 I CA 1.269 62.536 61.300 -0.056 0.000 1.380 99 I CB -0.307 37.652 38.000 -0.069 0.000 1.067 99 I HN 0.104 nan 8.210 nan 0.000 0.413 100 R N 0.867 121.347 120.500 -0.033 0.000 2.096 100 R HA -0.108 4.227 4.340 -0.009 0.000 0.235 100 R C 1.850 178.143 176.300 -0.012 0.000 1.127 100 R CA 1.565 57.651 56.100 -0.024 0.000 0.968 100 R CB -0.462 29.822 30.300 -0.026 0.000 0.861 100 R HN 0.505 nan 8.270 nan 0.000 0.440 101 N N 0.042 118.738 118.700 -0.007 0.000 2.459 101 N HA -0.042 4.692 4.740 -0.009 0.000 0.181 101 N C 1.410 176.922 175.510 0.003 0.000 1.046 101 N CA 0.567 53.621 53.050 0.007 0.000 0.904 101 N CB 0.156 38.652 38.487 0.015 0.000 0.964 101 N HN 0.215 nan 8.380 nan 0.000 0.444 102 I N 0.001 120.564 120.570 -0.011 0.000 3.081 102 I HA -0.033 4.131 4.170 -0.009 0.000 0.274 102 I C 1.511 177.618 176.117 -0.017 0.000 1.178 102 I CA 0.478 61.768 61.300 -0.016 0.000 1.460 102 I CB 0.317 38.298 38.000 -0.033 0.000 1.137 102 I HN 0.084 nan 8.210 nan 0.000 0.443 103 L N 0.122 121.334 121.223 -0.019 0.000 2.354 103 L HA 0.304 4.639 4.340 -0.009 0.000 0.212 103 L C 1.244 178.115 176.870 0.002 0.000 1.091 103 L CA 0.369 55.200 54.840 -0.015 0.000 0.828 103 L CB -0.519 41.526 42.059 -0.023 0.000 0.973 103 L HN 0.372 nan 8.230 nan 0.000 0.461 104 G N -0.156 108.648 108.800 0.007 0.000 2.750 104 G HA2 0.151 4.105 3.960 -0.009 0.000 0.228 104 G HA3 0.151 4.105 3.960 -0.009 0.000 0.228 104 G C 0.149 175.068 174.900 0.030 0.000 1.367 104 G CA -0.330 44.782 45.100 0.020 0.000 0.871 104 G HN 0.846 nan 8.290 nan 0.000 0.560 105 G N -3.206 105.626 108.800 0.055 0.000 2.434 105 G HA2 0.545 4.500 3.960 -0.009 0.000 0.671 105 G HA3 0.545 4.500 3.960 -0.009 0.000 0.671 105 G C -0.417 174.536 174.900 0.088 0.000 1.280 105 G CA 0.399 45.553 45.100 0.091 0.000 0.975 105 G HN 2.164 nan 8.290 nan 0.000 0.510 106 T N -0.094 114.549 114.554 0.149 0.000 2.841 106 T HA 0.617 4.962 4.350 -0.009 0.000 0.283 106 T C 0.174 174.855 174.700 -0.031 0.000 1.000 106 T CA -0.411 61.715 62.100 0.044 0.000 0.977 106 T CB 1.956 70.906 68.868 0.137 0.000 0.979 106 T HN 0.978 nan 8.240 nan 0.000 0.446 107 V N 3.494 123.295 119.914 -0.188 0.000 2.498 107 V HA 0.468 4.583 4.120 -0.009 0.000 0.279 107 V C -0.774 175.124 176.094 -0.327 0.000 1.048 107 V CA -0.446 61.779 62.300 -0.125 0.000 0.967 107 V CB 0.283 32.041 31.823 -0.107 0.000 0.988 107 V HN 0.767 nan 8.190 nan 0.000 0.473 108 F N 4.037 124.000 119.950 0.023 0.000 2.460 108 F HA 0.589 5.110 4.527 -0.009 0.000 0.341 108 F C 0.564 176.366 175.800 0.002 0.000 1.130 108 F CA -0.640 57.377 58.000 0.027 0.000 0.962 108 F CB 1.477 40.510 39.000 0.054 0.000 1.171 108 F HN 0.306 nan 8.300 nan 0.000 0.436 109 R N 2.350 122.905 120.500 0.091 0.000 2.407 109 R HA 0.498 4.833 4.340 -0.009 0.000 0.303 109 R C -0.703 175.618 176.300 0.035 0.000 0.981 109 R CA -0.761 55.361 56.100 0.037 0.000 0.905 109 R CB 2.128 32.411 30.300 -0.028 0.000 1.099 109 R HN 0.659 nan 8.270 nan 0.000 0.459 110 E N 1.398 121.611 120.200 0.022 0.000 2.340 110 E HA 0.528 4.872 4.350 -0.009 0.000 0.273 110 E C -1.699 174.875 176.600 -0.044 0.000 0.891 110 E CA -0.867 55.530 56.400 -0.005 0.000 0.757 110 E CB 2.059 31.784 29.700 0.042 0.000 1.231 110 E HN 0.677 nan 8.360 nan 0.000 0.439 111 A N 4.611 127.389 122.820 -0.069 0.000 2.267 111 A HA 0.450 4.764 4.320 -0.009 0.000 0.315 111 A C -0.546 176.981 177.584 -0.093 0.000 1.297 111 A CA -0.629 51.363 52.037 -0.075 0.000 0.865 111 A CB 0.058 19.035 19.000 -0.039 0.000 1.165 111 A HN 0.571 nan 8.150 nan 0.000 0.513 112 I N 2.577 123.047 120.570 -0.167 0.000 2.775 112 I HA -0.014 4.151 4.170 -0.009 0.000 0.290 112 I C 0.344 176.413 176.117 -0.080 0.000 1.203 112 I CA 1.045 62.231 61.300 -0.189 0.000 1.433 112 I CB 0.296 38.039 38.000 -0.429 0.000 1.354 112 I HN 0.478 nan 8.210 nan 0.000 0.579 113 I N 5.149 125.708 120.570 -0.017 0.000 2.498 113 I HA 0.388 4.553 4.170 -0.009 0.000 0.301 113 I C -0.731 175.413 176.117 0.045 0.000 0.984 113 I CA -0.342 60.976 61.300 0.030 0.000 1.204 113 I CB 1.406 39.440 38.000 0.058 0.000 1.362 113 I HN 0.491 nan 8.210 nan 0.000 0.471 114 C N 4.406 123.737 119.300 0.052 0.000 2.535 114 C HA 0.227 4.682 4.460 -0.009 0.000 0.319 114 C C 1.242 176.270 174.990 0.064 0.000 1.171 114 C CA -0.982 58.072 59.018 0.060 0.000 1.394 114 C CB 1.646 29.417 27.740 0.052 0.000 1.990 114 C HN 0.829 nan 8.230 nan 0.000 0.466 115 K N 2.010 122.450 120.400 0.067 0.000 2.160 115 K HA -0.152 4.163 4.320 -0.009 0.000 0.206 115 K C 1.625 178.257 176.600 0.054 0.000 1.047 115 K CA 1.745 58.071 56.287 0.063 0.000 0.930 115 K CB 0.022 32.559 32.500 0.062 0.000 0.720 115 K HN 0.786 nan 8.250 nan 0.000 0.450 116 N N 0.292 119.022 118.700 0.049 0.000 2.314 116 N HA -0.034 4.701 4.740 -0.009 0.000 0.200 116 N C -0.556 174.972 175.510 0.029 0.000 1.135 116 N CA 0.285 53.358 53.050 0.038 0.000 0.835 116 N CB 0.385 38.894 38.487 0.036 0.000 0.989 116 N HN -0.011 nan 8.380 nan 0.000 0.478 117 I N 1.686 122.276 120.570 0.032 0.000 2.411 117 I HA 0.403 4.568 4.170 -0.009 0.000 0.284 117 I C -2.433 173.706 176.117 0.037 0.000 1.012 117 I CA -2.730 58.580 61.300 0.016 0.000 1.119 117 I CB 1.361 39.362 38.000 0.001 0.000 1.261 117 I HN -0.271 nan 8.210 nan 0.000 0.448 118 P HA 0.076 nan 4.420 nan 0.000 0.263 118 P C -0.530 176.874 177.300 0.175 0.000 1.175 118 P CA 0.180 63.340 63.100 0.101 0.000 0.761 118 P CB 0.501 32.274 31.700 0.122 0.000 0.794 119 R N 2.012 122.637 120.500 0.208 0.000 2.828 119 R HA 0.385 4.719 4.340 -0.009 0.000 0.264 119 R C 0.970 177.392 176.300 0.204 0.000 1.022 119 R CA -0.911 55.363 56.100 0.291 0.000 1.021 119 R CB -0.204 30.262 30.300 0.278 0.000 1.163 119 R HN 0.247 nan 8.270 nan 0.000 0.494 120 L N 0.567 121.870 121.223 0.132 0.000 2.127 120 L HA 0.019 4.353 4.340 -0.009 0.000 0.211 120 L C -0.091 176.428 176.870 -0.585 0.000 1.089 120 L CA 1.773 56.404 54.840 -0.347 0.000 0.757 120 L CB 0.379 42.321 42.059 -0.195 0.000 0.899 120 L HN 0.328 nan 8.230 nan 0.000 0.434 121 V N -0.412 118.950 119.914 -0.920 0.000 2.357 121 V HA 0.196 4.311 4.120 -0.009 0.000 0.281 121 V C 1.287 177.039 176.094 -0.570 0.000 1.015 121 V CA -0.098 61.632 62.300 -0.951 0.000 0.827 121 V CB 0.987 31.790 31.823 -1.701 0.000 1.018 121 V HN 0.200 nan 8.190 nan 0.000 0.432 122 S N 3.986 119.517 115.700 -0.281 0.000 2.409 122 S HA -0.244 4.221 4.470 -0.009 0.000 0.237 122 S C 2.129 176.690 174.600 -0.064 0.000 1.060 122 S CA 2.236 60.366 58.200 -0.116 0.000 1.052 122 S CB -0.179 62.972 63.200 -0.081 0.000 0.871 122 S HN 1.024 nan 8.310 nan 0.000 0.465 123 G N 0.300 109.033 108.800 -0.111 0.000 2.470 123 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.220 123 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.220 123 G C -0.028 174.965 174.900 0.155 0.000 1.121 123 G CA -0.028 45.074 45.100 0.003 0.000 0.766 123 G HN 0.404 nan 8.290 nan 0.000 0.553 124 W N 0.831 122.139 121.300 0.014 0.000 2.692 124 W HA 0.370 5.024 4.660 -0.009 0.000 0.339 124 W C 0.648 177.170 176.519 0.004 0.000 1.415 124 W CA -1.052 56.294 57.345 0.002 0.000 1.389 124 W CB 0.137 29.594 29.460 -0.005 0.000 1.492 124 W HN -0.145 nan 8.180 nan 0.000 0.545 125 V N 2.327 122.364 119.914 0.206 0.000 3.085 125 V HA 0.027 4.142 4.120 -0.009 0.000 0.245 125 V C 0.692 176.836 176.094 0.083 0.000 1.114 125 V CA 0.942 63.320 62.300 0.130 0.000 1.108 125 V CB -0.168 31.722 31.823 0.111 0.000 0.798 125 V HN 0.072 nan 8.190 nan 0.000 0.471 126 K N 0.428 120.836 120.400 0.013 0.000 2.203 126 K HA 0.522 4.836 4.320 -0.009 0.000 0.251 126 K C -2.783 173.667 176.600 -0.249 0.000 0.944 126 K CA -2.682 53.566 56.287 -0.064 0.000 0.829 126 K CB 1.624 34.062 32.500 -0.102 0.000 1.125 126 K HN -0.041 nan 8.250 nan 0.000 0.430 127 P HA 0.111 nan 4.420 nan 0.000 0.271 127 P C -0.676 176.246 177.300 -0.630 0.000 1.238 127 P CA 0.136 63.050 63.100 -0.311 0.000 0.794 127 P CB 0.380 32.035 31.700 -0.074 0.000 0.959 128 I N 1.138 121.357 120.570 -0.585 0.000 2.521 128 I HA 0.225 4.389 4.170 -0.009 0.000 0.277 128 I C -0.475 175.430 176.117 -0.353 0.000 1.054 128 I CA -0.707 60.144 61.300 -0.748 0.000 1.117 128 I CB 0.815 38.233 38.000 -0.970 0.000 1.217 128 I HN 0.129 nan 8.210 nan 0.000 0.469 129 I N 7.021 127.485 120.570 -0.176 0.000 2.496 129 I HA 0.200 4.365 4.170 -0.009 0.000 0.285 129 I C 0.093 176.298 176.117 0.147 0.000 1.080 129 I CA 0.475 61.808 61.300 0.055 0.000 1.404 129 I CB 0.329 38.431 38.000 0.170 0.000 1.403 129 I HN 0.309 nan 8.210 nan 0.000 0.539 130 I N 5.497 126.146 120.570 0.131 0.000 2.466 130 I HA 0.543 4.707 4.170 -0.009 0.000 0.289 130 I C 0.276 176.396 176.117 0.004 0.000 1.026 130 I CA -0.498 60.836 61.300 0.057 0.000 1.078 130 I CB 1.907 39.795 38.000 -0.186 0.000 1.249 130 I HN 0.652 nan 8.210 nan 0.000 0.429 131 G N 5.736 114.502 108.800 -0.056 0.000 2.487 131 G HA2 0.615 4.570 3.960 -0.009 0.000 0.314 131 G HA3 0.615 4.570 3.960 -0.009 0.000 0.314 131 G C -0.727 174.045 174.900 -0.214 0.000 1.267 131 G CA -0.610 44.173 45.100 -0.528 0.000 0.937 131 G HN 0.512 nan 8.290 nan 0.000 0.481 132 R N 0.849 121.182 120.500 -0.279 0.000 2.346 132 R HA 0.252 4.586 4.340 -0.009 0.000 0.311 132 R C -0.666 175.406 176.300 -0.379 0.000 0.983 132 R CA -0.936 55.014 56.100 -0.251 0.000 0.880 132 R CB 1.447 31.596 30.300 -0.252 0.000 1.100 132 R HN 0.720 nan 8.270 nan 0.000 0.453 133 H N 1.499 120.154 119.070 -0.692 0.000 2.848 133 H HA 0.381 4.932 4.556 -0.009 0.000 0.317 133 H C -1.050 173.933 175.328 -0.576 0.000 1.046 133 H CA 0.247 55.729 56.048 -0.944 0.000 1.470 133 H CB 0.680 29.740 29.762 -1.169 0.000 1.483 133 H HN 0.718 nan 8.280 nan 0.000 0.548 134 A N 4.874 127.147 122.820 -0.911 0.000 2.574 134 A HA 0.440 4.754 4.320 -0.009 0.000 0.297 134 A C -1.609 175.586 177.584 -0.648 0.000 1.062 134 A CA -0.845 50.779 52.037 -0.687 0.000 0.686 134 A CB 0.621 19.409 19.000 -0.353 0.000 1.285 134 A HN 0.643 nan 8.150 nan 0.000 0.403 135 Y N 0.812 120.835 120.300 -0.462 0.000 2.299 135 Y HA 0.484 5.028 4.550 -0.009 0.000 0.335 135 Y C 1.518 177.319 175.900 -0.165 0.000 1.287 135 Y CA 0.641 58.537 58.100 -0.340 0.000 1.424 135 Y CB 0.540 38.719 38.460 -0.468 0.000 1.326 135 Y HN 0.859 nan 8.280 nan 0.000 0.567 136 G N 0.081 108.945 108.800 0.106 0.000 2.588 136 G HA2 0.036 3.990 3.960 -0.009 0.000 0.278 136 G HA3 0.036 3.990 3.960 -0.009 0.000 0.278 136 G C 0.386 175.355 174.900 0.115 0.000 1.307 136 G CA -0.197 44.946 45.100 0.070 0.000 1.016 136 G HN 0.815 nan 8.290 nan 0.000 0.503 137 D N -0.824 119.618 120.400 0.071 0.000 2.371 137 D HA -0.157 4.477 4.640 -0.009 0.000 0.221 137 D C 1.753 178.094 176.300 0.069 0.000 0.986 137 D CA 0.625 54.665 54.000 0.067 0.000 0.899 137 D CB -0.005 40.814 40.800 0.033 0.000 0.902 137 D HN 0.473 nan 8.370 nan 0.000 0.530 138 Q N 0.235 120.086 119.800 0.084 0.000 2.444 138 Q HA -0.098 4.237 4.340 -0.009 0.000 0.206 138 Q C -0.065 175.986 176.000 0.086 0.000 0.948 138 Q CA -0.316 55.528 55.803 0.069 0.000 0.946 138 Q CB -1.038 27.742 28.738 0.070 0.000 1.027 138 Q HN 0.462 nan 8.270 nan 0.000 0.513 139 Y N 2.866 123.162 120.300 -0.006 0.000 2.316 139 Y HA 0.315 4.860 4.550 -0.010 0.000 0.331 139 Y C -0.342 175.507 175.900 -0.085 0.000 1.083 139 Y CA -1.133 56.931 58.100 -0.061 0.000 1.206 139 Y CB 0.717 39.085 38.460 -0.154 0.000 1.195 139 Y HN 0.100 nan 8.280 nan 0.000 0.497 140 R N 5.071 125.038 120.500 -0.888 0.000 2.343 140 R HA 0.824 5.159 4.340 -0.009 0.000 0.320 140 R C -0.790 174.893 176.300 -1.028 0.000 0.956 140 R CA -0.760 54.900 56.100 -0.733 0.000 0.836 140 R CB 1.152 31.253 30.300 -0.333 0.000 1.151 140 R HN 0.759 nan 8.270 nan 0.000 0.450 141 A N 2.426 124.821 122.820 -0.709 0.000 2.483 141 A HA 0.209 4.524 4.320 -0.009 0.000 0.238 141 A C -0.058 177.431 177.584 -0.158 0.000 1.070 141 A CA -0.029 51.797 52.037 -0.351 0.000 0.770 141 A CB 0.271 19.210 19.000 -0.102 0.000 1.008 141 A HN 0.797 nan 8.150 nan 0.000 0.497 142 T N 2.908 117.453 114.554 -0.014 0.000 3.390 142 T HA 0.340 4.684 4.350 -0.009 0.000 0.315 142 T C -0.899 173.883 174.700 0.136 0.000 1.799 142 T CA -0.443 61.700 62.100 0.071 0.000 1.553 142 T CB -0.563 68.378 68.868 0.123 0.000 1.002 142 T HN 0.772 nan 8.240 nan 0.000 0.715 143 D N 1.568 122.028 120.400 0.100 0.000 2.498 143 D HA 0.535 5.169 4.640 -0.009 0.000 0.247 143 D C -0.353 176.022 176.300 0.126 0.000 1.070 143 D CA -0.770 53.262 54.000 0.054 0.000 0.842 143 D CB 1.698 42.485 40.800 -0.023 0.000 1.361 143 D HN 0.357 nan 8.370 nan 0.000 0.484 144 F N -0.889 119.063 119.950 0.004 0.000 2.654 144 F HA 0.599 5.122 4.527 -0.007 0.000 0.334 144 F C 0.374 176.161 175.800 -0.022 0.000 1.078 144 F CA -1.156 56.836 58.000 -0.013 0.000 0.986 144 F CB 0.688 39.677 39.000 -0.018 0.000 1.362 144 F HN 0.050 nan 8.300 nan 0.000 0.498 145 V N -0.452 119.558 119.914 0.159 0.000 2.426 145 V HA 0.040 4.154 4.120 -0.009 0.000 0.242 145 V C 0.165 176.243 176.094 -0.026 0.000 1.036 145 V CA 0.713 63.024 62.300 0.018 0.000 1.044 145 V CB -0.123 31.715 31.823 0.026 0.000 0.688 145 V HN 0.747 nan 8.190 nan 0.000 0.462 146 V N 1.225 121.193 119.914 0.091 0.000 3.556 146 V HA -0.078 4.037 4.120 -0.009 0.000 0.463 146 V C -2.469 173.533 176.094 -0.153 0.000 0.681 146 V CA 0.066 62.308 62.300 -0.097 0.000 1.957 146 V CB -1.331 30.200 31.823 -0.486 0.000 2.397 146 V HN 0.533 nan 8.190 nan 0.000 0.496 147 P HA 0.593 nan 4.420 nan 0.000 0.213 147 P C 0.301 177.572 177.300 -0.048 0.000 1.840 147 P CA 1.104 64.170 63.100 -0.056 0.000 1.192 147 P CB 1.228 32.913 31.700 -0.024 0.000 1.717 148 G N 3.414 112.181 108.800 -0.055 0.000 2.515 148 G HA2 -0.070 3.885 3.960 -0.009 0.000 0.686 148 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.686 148 G C -3.245 171.658 174.900 0.006 0.000 1.274 148 G CA -1.126 43.971 45.100 -0.005 0.000 0.874 148 G HN 0.197 nan 8.290 nan 0.000 0.631 149 P HA 0.378 nan 4.420 nan 0.000 0.271 149 P C 0.831 178.174 177.300 0.073 0.000 1.197 149 P CA 1.933 65.094 63.100 0.101 0.000 0.777 149 P CB 0.398 32.142 31.700 0.073 0.000 0.827 150 G N -0.340 108.524 108.800 0.107 0.000 2.340 150 G HA2 0.270 4.225 3.960 -0.009 0.000 0.527 150 G HA3 0.270 4.225 3.960 -0.009 0.000 0.527 150 G C -1.709 173.276 174.900 0.142 0.000 1.381 150 G CA -0.799 44.351 45.100 0.083 0.000 1.001 150 G HN 0.686 nan 8.290 nan 0.000 0.626 151 K N -0.890 119.577 120.400 0.113 0.000 2.156 151 K HA 0.827 5.142 4.320 -0.009 0.000 0.254 151 K C -0.782 175.927 176.600 0.182 0.000 0.950 151 K CA -1.013 55.359 56.287 0.142 0.000 0.849 151 K CB 2.714 35.262 32.500 0.080 0.000 1.100 151 K HN 0.457 nan 8.250 nan 0.000 0.434 152 V N 2.751 122.824 119.914 0.264 0.000 2.417 152 V HA 0.285 4.400 4.120 -0.009 0.000 0.291 152 V C -0.689 175.552 176.094 0.244 0.000 1.024 152 V CA -0.603 61.877 62.300 0.300 0.000 0.861 152 V CB 1.220 33.324 31.823 0.470 0.000 0.985 152 V HN 0.906 nan 8.190 nan 0.000 0.436 153 E N 3.978 124.299 120.200 0.203 0.000 2.369 153 E HA 0.666 5.011 4.350 -0.009 0.000 0.270 153 E C -1.290 175.429 176.600 0.198 0.000 0.909 153 E CA -1.013 55.499 56.400 0.188 0.000 0.775 153 E CB 3.306 33.088 29.700 0.138 0.000 1.270 153 E HN 0.480 nan 8.360 nan 0.000 0.445 154 I N 0.669 121.374 120.570 0.225 0.000 2.436 154 I HA 0.336 4.501 4.170 -0.009 0.000 0.289 154 I C -1.208 175.066 176.117 0.262 0.000 1.010 154 I CA 0.124 61.560 61.300 0.228 0.000 1.098 154 I CB 1.977 40.107 38.000 0.217 0.000 1.266 154 I HN 0.431 nan 8.210 nan 0.000 0.434 155 T N 6.695 121.378 114.554 0.214 0.000 2.876 155 T HA 0.379 4.723 4.350 -0.009 0.000 0.289 155 T C -1.692 173.149 174.700 0.235 0.000 1.014 155 T CA -0.267 61.958 62.100 0.208 0.000 0.986 155 T CB 1.046 69.981 68.868 0.111 0.000 1.021 155 T HN 0.407 nan 8.240 nan 0.000 0.458 156 Y N 1.700 122.076 120.300 0.127 0.000 2.328 156 Y HA 0.542 5.091 4.550 -0.002 0.000 0.336 156 Y C -0.597 175.340 175.900 0.062 0.000 0.960 156 Y CA -0.501 57.659 58.100 0.100 0.000 1.134 156 Y CB 1.373 39.915 38.460 0.136 0.000 1.166 156 Y HN 0.532 nan 8.280 nan 0.000 0.464 157 T N 8.975 123.123 114.554 -0.678 0.000 2.893 157 T HA 0.288 4.633 4.350 -0.009 0.000 0.324 157 T C -2.756 171.500 174.700 -0.741 0.000 1.082 157 T CA -1.360 60.403 62.100 -0.561 0.000 0.983 157 T CB 0.694 69.413 68.868 -0.249 0.000 1.005 157 T HN 0.467 nan 8.240 nan 0.000 0.475 158 P HA 0.042 nan 4.420 nan 0.000 0.262 158 P C 0.899 178.094 177.300 -0.175 0.000 1.182 158 P CA -0.010 62.876 63.100 -0.357 0.000 0.761 158 P CB 0.712 32.367 31.700 -0.075 0.000 0.795 159 S N 0.719 116.365 115.700 -0.091 0.000 2.555 159 S HA -0.134 4.331 4.470 -0.009 0.000 0.230 159 S C 0.875 175.458 174.600 -0.028 0.000 0.978 159 S CA 0.760 58.929 58.200 -0.052 0.000 0.934 159 S CB -0.710 62.479 63.200 -0.018 0.000 0.766 159 S HN 0.553 nan 8.310 nan 0.000 0.533 160 D N 0.571 120.961 120.400 -0.017 0.000 2.342 160 D HA 0.266 4.900 4.640 -0.009 0.000 0.221 160 D C 1.102 177.394 176.300 -0.013 0.000 1.101 160 D CA 0.155 54.152 54.000 -0.005 0.000 0.837 160 D CB -0.771 40.037 40.800 0.013 0.000 0.938 160 D HN 0.424 nan 8.370 nan 0.000 0.508 161 G N -0.082 108.700 108.800 -0.031 0.000 2.298 161 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.287 161 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.287 161 G C 0.114 175.001 174.900 -0.022 0.000 1.075 161 G CA 0.533 45.614 45.100 -0.031 0.000 0.960 161 G HN 0.465 nan 8.290 nan 0.000 0.502 162 T N 0.140 114.680 114.554 -0.023 0.000 2.938 162 T HA 0.528 4.873 4.350 -0.009 0.000 0.285 162 T C 0.276 174.969 174.700 -0.011 0.000 1.028 162 T CA -0.740 61.358 62.100 -0.004 0.000 1.005 162 T CB 1.301 70.182 68.868 0.021 0.000 1.157 162 T HN 0.246 nan 8.240 nan 0.000 0.550 163 Q N 2.111 121.914 119.800 0.005 0.000 2.618 163 Q HA -0.063 4.272 4.340 -0.009 0.000 0.344 163 Q C 0.103 176.105 176.000 0.003 0.000 1.073 163 Q CA 0.762 56.567 55.803 0.004 0.000 1.105 163 Q CB 0.186 28.933 28.738 0.015 0.000 1.028 163 Q HN 0.454 nan 8.270 nan 0.000 0.397 164 K N 1.549 121.937 120.400 -0.019 0.000 2.270 164 K HA 0.276 4.591 4.320 -0.009 0.000 0.276 164 K C -0.851 175.754 176.600 0.008 0.000 1.023 164 K CA -0.378 55.892 56.287 -0.028 0.000 0.955 164 K CB 0.733 33.209 32.500 -0.041 0.000 0.975 164 K HN 0.285 nan 8.250 nan 0.000 0.471 165 V N 3.511 123.459 119.914 0.056 0.000 2.448 165 V HA 0.287 4.402 4.120 -0.009 0.000 0.295 165 V C -0.435 175.658 176.094 -0.003 0.000 1.025 165 V CA -0.742 61.568 62.300 0.016 0.000 0.859 165 V CB 1.763 33.649 31.823 0.105 0.000 0.988 165 V HN 0.904 nan 8.190 nan 0.000 0.431 166 T N 3.566 118.046 114.554 -0.124 0.000 2.885 166 T HA 0.545 4.890 4.350 -0.009 0.000 0.285 166 T C -0.142 174.455 174.700 -0.171 0.000 1.019 166 T CA -0.065 62.008 62.100 -0.045 0.000 1.010 166 T CB 1.790 70.652 68.868 -0.011 0.000 1.022 166 T HN 0.578 nan 8.240 nan 0.000 0.466 167 Y N 0.877 121.231 120.300 0.089 0.000 2.512 167 Y HA 0.433 4.978 4.550 -0.007 0.000 0.268 167 Y C 0.685 176.636 175.900 0.086 0.000 1.102 167 Y CA -0.567 57.585 58.100 0.087 0.000 1.261 167 Y CB 0.714 39.232 38.460 0.097 0.000 1.250 167 Y HN 0.362 nan 8.280 nan 0.000 0.506 168 L N 1.772 123.136 121.223 0.235 0.000 2.975 168 L HA -0.160 4.175 4.340 -0.009 0.000 0.628 168 L C 0.663 177.652 176.870 0.199 0.000 1.006 168 L CA 0.633 55.582 54.840 0.182 0.000 1.321 168 L CB -0.738 41.398 42.059 0.128 0.000 1.705 168 L HN 0.268 nan 8.230 nan 0.000 0.822 169 V N 2.310 122.350 119.914 0.210 0.000 2.649 169 V HA 0.212 4.327 4.120 -0.009 0.000 0.248 169 V C 0.752 176.986 176.094 0.233 0.000 1.054 169 V CA 1.732 64.152 62.300 0.200 0.000 1.073 169 V CB -0.083 31.864 31.823 0.205 0.000 0.699 169 V HN 1.163 nan 8.190 nan 0.000 0.463 170 H N -0.096 119.034 119.070 0.100 0.000 3.093 170 H HA 0.438 4.989 4.556 -0.009 0.000 0.312 170 H C -1.367 173.992 175.328 0.053 0.000 1.213 170 H CA -0.432 55.618 56.048 0.002 0.000 1.366 170 H CB 0.859 30.529 29.762 -0.152 0.000 1.998 170 H HN 0.349 nan 8.280 nan 0.000 0.522 171 N N 3.802 122.079 118.700 -0.704 0.000 2.469 171 N HA 0.244 4.978 4.740 -0.009 0.000 0.253 171 N C -1.433 173.658 175.510 -0.699 0.000 0.970 171 N CA -0.407 52.389 53.050 -0.423 0.000 0.940 171 N CB 0.285 38.647 38.487 -0.208 0.000 1.128 171 N HN 0.322 nan 8.380 nan 0.000 0.503 172 F N 2.545 122.310 119.950 -0.309 0.000 2.464 172 F HA 0.216 4.737 4.527 -0.010 0.000 0.353 172 F C 1.571 177.336 175.800 -0.058 0.000 1.191 172 F CA -0.262 57.673 58.000 -0.108 0.000 1.147 172 F CB 0.603 39.630 39.000 0.045 0.000 1.294 172 F HN 0.619 nan 8.300 nan 0.000 0.583 173 E N 1.526 121.747 120.200 0.036 0.000 2.046 173 E HA -0.053 4.292 4.350 -0.009 0.000 0.190 173 E C 0.153 176.801 176.600 0.080 0.000 0.982 173 E CA 0.898 57.323 56.400 0.043 0.000 0.800 173 E CB 0.250 29.954 29.700 0.007 0.000 0.756 173 E HN 0.583 nan 8.360 nan 0.000 0.449 174 E N -0.387 119.872 120.200 0.099 0.000 2.256 174 E HA 0.431 4.776 4.350 -0.009 0.000 0.267 174 E C -0.017 176.671 176.600 0.147 0.000 0.892 174 E CA -0.318 56.142 56.400 0.099 0.000 0.775 174 E CB 2.052 31.792 29.700 0.068 0.000 1.207 174 E HN 0.236 nan 8.360 nan 0.000 0.420 175 G N 1.171 110.043 108.800 0.119 0.000 2.692 175 G HA2 -0.185 3.769 3.960 -0.009 0.000 0.248 175 G HA3 -0.185 3.769 3.960 -0.009 0.000 0.248 175 G C 0.269 175.275 174.900 0.178 0.000 1.340 175 G CA -0.413 44.763 45.100 0.127 0.000 0.896 175 G HN 0.760 nan 8.290 nan 0.000 0.570 176 G N -2.291 106.595 108.800 0.145 0.000 3.008 176 G HA2 1.057 5.012 3.960 -0.009 0.000 0.181 176 G HA3 1.057 5.012 3.960 -0.009 0.000 0.181 176 G C 0.532 175.553 174.900 0.202 0.000 1.309 176 G CA 0.715 45.858 45.100 0.071 0.000 1.009 176 G HN 2.308 nan 8.290 nan 0.000 0.584 177 G N -2.559 106.246 108.800 0.008 0.000 2.539 177 G HA2 0.531 4.485 3.960 -0.009 0.000 0.138 177 G HA3 0.531 4.485 3.960 -0.009 0.000 0.138 177 G C -1.747 173.151 174.900 -0.004 0.000 1.148 177 G CA 0.608 45.825 45.100 0.195 0.000 1.057 177 G HN 1.664 nan 8.290 nan 0.000 0.511 178 V N -0.538 119.395 119.914 0.030 0.000 3.167 178 V HA 0.804 4.919 4.120 -0.009 0.000 0.293 178 V C -1.293 174.692 176.094 -0.182 0.000 1.379 178 V CA 0.401 62.623 62.300 -0.131 0.000 1.019 178 V CB 1.750 33.528 31.823 -0.076 0.000 1.115 178 V HN 2.428 nan 8.190 nan 0.000 0.442 179 A N 5.970 128.466 122.820 -0.540 0.000 2.574 179 A HA 0.967 5.282 4.320 -0.009 0.000 0.297 179 A C -1.253 176.018 177.584 -0.522 0.000 1.062 179 A CA -0.609 51.113 52.037 -0.525 0.000 0.686 179 A CB 2.144 20.808 19.000 -0.561 0.000 1.285 179 A HN 0.823 nan 8.150 nan 0.000 0.403 180 M N 0.744 120.239 119.600 -0.176 0.000 2.716 180 M HA 0.641 5.115 4.480 -0.009 0.000 0.307 180 M C 0.237 176.583 176.300 0.077 0.000 1.223 180 M CA -0.575 54.703 55.300 -0.036 0.000 0.871 180 M CB 2.684 35.277 32.600 -0.011 0.000 1.739 180 M HN 0.918 nan 8.290 nan 0.000 0.475 181 G N 1.868 110.749 108.800 0.135 0.000 2.566 181 G HA2 0.841 4.795 3.960 -0.009 0.000 0.311 181 G HA3 0.841 4.795 3.960 -0.009 0.000 0.311 181 G C -1.264 173.755 174.900 0.199 0.000 1.322 181 G CA -0.546 44.664 45.100 0.184 0.000 0.969 181 G HN 0.594 nan 8.290 nan 0.000 0.490 182 M N 1.103 120.835 119.600 0.219 0.000 2.531 182 M HA 0.512 4.987 4.480 -0.009 0.000 0.286 182 M C -1.327 175.224 176.300 0.419 0.000 1.232 182 M CA -0.850 54.596 55.300 0.243 0.000 0.877 182 M CB 2.964 35.600 32.600 0.060 0.000 1.726 182 M HN 0.801 nan 8.290 nan 0.000 0.463 183 Y N -0.711 119.815 120.300 0.377 0.000 2.689 183 Y HA 0.724 5.270 4.550 -0.007 0.000 0.333 183 Y C -1.928 174.209 175.900 0.395 0.000 1.208 183 Y CA -1.036 57.285 58.100 0.368 0.000 1.055 183 Y CB 1.664 40.276 38.460 0.253 0.000 1.304 183 Y HN 0.674 nan 8.280 nan 0.000 0.455 184 N N 1.804 120.673 118.700 0.281 0.000 2.493 184 N HA 0.152 4.886 4.740 -0.009 0.000 0.279 184 N C -1.800 173.805 175.510 0.158 0.000 1.082 184 N CA -0.638 52.493 53.050 0.135 0.000 0.963 184 N CB 2.751 41.272 38.487 0.057 0.000 1.627 184 N HN 0.729 nan 8.380 nan 0.000 0.499 185 Q N 0.872 120.791 119.800 0.199 0.000 2.340 185 Q HA 0.132 4.467 4.340 -0.009 0.000 0.249 185 Q C 0.361 176.356 176.000 -0.009 0.000 0.957 185 Q CA -0.233 55.642 55.803 0.119 0.000 0.882 185 Q CB 1.404 30.235 28.738 0.154 0.000 1.235 185 Q HN 0.477 nan 8.270 nan 0.000 0.439 186 D N 1.775 122.152 120.400 -0.038 0.000 2.123 186 D HA -0.181 4.453 4.640 -0.009 0.000 0.196 186 D C 1.560 177.825 176.300 -0.057 0.000 0.992 186 D CA 1.399 55.345 54.000 -0.089 0.000 0.833 186 D CB 0.279 41.044 40.800 -0.059 0.000 0.954 186 D HN 0.369 nan 8.370 nan 0.000 0.455 187 K N 1.060 121.460 120.400 -0.000 0.000 2.044 187 K HA -0.108 4.207 4.320 -0.009 0.000 0.210 187 K C 2.066 178.692 176.600 0.044 0.000 1.049 187 K CA 1.454 57.759 56.287 0.030 0.000 0.927 187 K CB -0.538 31.991 32.500 0.047 0.000 0.713 187 K HN -0.091 nan 8.250 nan 0.000 0.443 188 S N 0.365 116.096 115.700 0.053 0.000 2.370 188 S HA -0.105 4.360 4.470 -0.009 0.000 0.226 188 S C 1.926 176.577 174.600 0.085 0.000 1.033 188 S CA 1.529 59.793 58.200 0.107 0.000 1.011 188 S CB -0.358 62.928 63.200 0.144 0.000 0.852 188 S HN 0.299 nan 8.310 nan 0.000 0.457 189 I N 1.245 121.745 120.570 -0.116 0.000 2.315 189 I HA -0.166 3.998 4.170 -0.009 0.000 0.248 189 I C 2.471 178.542 176.117 -0.077 0.000 1.117 189 I CA 1.155 62.297 61.300 -0.263 0.000 1.404 189 I CB -0.394 37.228 38.000 -0.629 0.000 1.071 189 I HN 0.341 nan 8.210 nan 0.000 0.419 190 E N 0.884 121.057 120.200 -0.046 0.000 2.028 190 E HA -0.215 4.130 4.350 -0.009 0.000 0.191 190 E C 1.773 178.434 176.600 0.102 0.000 0.988 190 E CA 1.331 57.731 56.400 -0.000 0.000 0.799 190 E CB -0.030 29.721 29.700 0.086 0.000 0.755 190 E HN 0.380 nan 8.360 nan 0.000 0.447 191 D N 0.522 121.016 120.400 0.156 0.000 2.106 191 D HA -0.211 4.424 4.640 -0.009 0.000 0.191 191 D C 1.676 178.107 176.300 0.218 0.000 0.997 191 D CA 0.958 55.075 54.000 0.194 0.000 0.834 191 D CB -0.571 40.327 40.800 0.163 0.000 0.956 191 D HN 0.120 nan 8.370 nan 0.000 0.448 192 F N 1.336 121.318 119.950 0.053 0.000 2.063 192 F HA -0.340 4.181 4.527 -0.009 0.000 0.298 192 F C 2.274 178.034 175.800 -0.067 0.000 1.109 192 F CA 1.822 59.878 58.000 0.094 0.000 1.212 192 F CB 0.057 39.147 39.000 0.149 0.000 0.973 192 F HN -0.028 nan 8.300 nan 0.000 0.480 193 A N -0.103 122.387 122.820 -0.550 0.000 1.877 193 A HA -0.254 4.061 4.320 -0.009 0.000 0.216 193 A C 2.066 179.085 177.584 -0.940 0.000 1.186 193 A CA 1.879 53.007 52.037 -1.514 0.000 0.620 193 A CB -1.400 16.645 19.000 -1.591 0.000 0.822 193 A HN 0.599 nan 8.150 nan 0.000 0.443 194 H N 0.030 118.903 119.070 -0.328 0.000 2.319 194 H HA -0.082 4.468 4.556 -0.009 0.000 0.299 194 H C 2.618 177.893 175.328 -0.089 0.000 1.092 194 H CA 1.857 57.853 56.048 -0.087 0.000 1.302 194 H CB -0.352 29.453 29.762 0.072 0.000 1.373 194 H HN 0.495 nan 8.280 nan 0.000 0.497 195 S N 0.210 115.982 115.700 0.120 0.000 2.382 195 S HA -0.117 4.347 4.470 -0.009 0.000 0.228 195 S C 2.479 177.121 174.600 0.070 0.000 1.027 195 S CA 1.131 59.427 58.200 0.161 0.000 0.991 195 S CB -0.102 63.288 63.200 0.317 0.000 0.823 195 S HN 0.322 nan 8.310 nan 0.000 0.469 196 S N 1.078 116.759 115.700 -0.031 0.000 2.355 196 S HA 0.018 4.483 4.470 -0.009 0.000 0.222 196 S C 1.546 176.037 174.600 -0.181 0.000 1.031 196 S CA 1.100 59.247 58.200 -0.089 0.000 0.993 196 S CB -0.478 62.543 63.200 -0.298 0.000 0.859 196 S HN 0.524 nan 8.310 nan 0.000 0.453 197 F N 1.843 121.652 119.950 -0.234 0.000 2.069 197 F HA -0.211 4.310 4.527 -0.009 0.000 0.298 197 F C 2.868 178.597 175.800 -0.118 0.000 1.113 197 F CA 1.197 59.066 58.000 -0.219 0.000 1.214 197 F CB -0.493 37.950 39.000 -0.928 0.000 0.978 197 F HN 0.194 nan 8.300 nan 0.000 0.474 198 Q N -0.350 119.469 119.800 0.032 0.000 2.045 198 Q HA -0.310 4.024 4.340 -0.009 0.000 0.206 198 Q C 2.136 178.125 176.000 -0.018 0.000 0.991 198 Q CA 2.211 58.064 55.803 0.083 0.000 0.851 198 Q CB -0.410 28.404 28.738 0.126 0.000 0.911 198 Q HN 0.349 nan 8.270 nan 0.000 0.418 199 M N 0.710 120.236 119.600 -0.124 0.000 2.089 199 M HA -0.240 4.235 4.480 -0.009 0.000 0.257 199 M C 1.947 178.151 176.300 -0.161 0.000 1.071 199 M CA 2.191 57.335 55.300 -0.259 0.000 1.096 199 M CB -0.509 31.683 32.600 -0.681 0.000 1.330 199 M HN 0.204 nan 8.290 nan 0.000 0.403 200 A N -0.629 122.141 122.820 -0.084 0.000 1.969 200 A HA -0.052 4.262 4.320 -0.009 0.000 0.218 200 A C 2.168 179.620 177.584 -0.221 0.000 1.169 200 A CA 1.554 53.556 52.037 -0.059 0.000 0.635 200 A CB -0.941 18.111 19.000 0.085 0.000 0.810 200 A HN 0.603 nan 8.150 nan 0.000 0.445 201 L N -0.969 120.112 121.223 -0.236 0.000 2.179 201 L HA -0.073 4.261 4.340 -0.009 0.000 0.208 201 L C 2.743 179.502 176.870 -0.185 0.000 1.096 201 L CA 1.069 55.745 54.840 -0.274 0.000 0.779 201 L CB -0.251 41.715 42.059 -0.156 0.000 0.922 201 L HN 0.301 nan 8.230 nan 0.000 0.443 202 S N -0.465 115.155 115.700 -0.133 0.000 2.368 202 S HA -0.106 4.358 4.470 -0.009 0.000 0.224 202 S C 1.968 176.454 174.600 -0.191 0.000 1.029 202 S CA 1.039 59.167 58.200 -0.119 0.000 0.988 202 S CB 0.009 63.172 63.200 -0.061 0.000 0.838 202 S HN 0.249 nan 8.310 nan 0.000 0.462 203 K N 0.261 120.518 120.400 -0.238 0.000 2.167 203 K HA 0.113 4.428 4.320 -0.009 0.000 0.203 203 K C 1.241 177.473 176.600 -0.613 0.000 1.052 203 K CA 0.783 56.821 56.287 -0.415 0.000 0.956 203 K CB -0.421 31.883 32.500 -0.327 0.000 0.735 203 K HN 0.461 nan 8.250 nan 0.000 0.451 204 G N 1.154 109.700 108.800 -0.424 0.000 2.255 204 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.239 204 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.239 204 G C -0.630 174.053 174.900 -0.362 0.000 1.083 204 G CA -0.196 44.662 45.100 -0.403 0.000 0.826 204 G HN 0.038 nan 8.290 nan 0.000 0.493 205 W N -0.520 120.670 121.300 -0.182 0.000 2.975 205 W HA 0.567 5.222 4.660 -0.009 0.000 0.342 205 W C -2.199 174.158 176.519 -0.269 0.000 1.168 205 W CA -2.419 54.817 57.345 -0.181 0.000 1.141 205 W CB 1.183 30.601 29.460 -0.070 0.000 1.445 205 W HN 0.061 nan 8.180 nan 0.000 0.560 206 P HA 0.145 nan 4.420 nan 0.000 0.275 206 P C -0.514 176.654 177.300 -0.221 0.000 1.227 206 P CA 0.030 62.783 63.100 -0.578 0.000 0.781 206 P CB 1.609 32.462 31.700 -1.413 0.000 0.906 207 L N 4.221 125.373 121.223 -0.118 0.000 2.325 207 L HA 0.411 4.745 4.340 -0.009 0.000 0.279 207 L C -0.886 175.847 176.870 -0.229 0.000 1.054 207 L CA -0.899 53.996 54.840 0.090 0.000 0.804 207 L CB 0.595 42.899 42.059 0.408 0.000 1.200 207 L HN 0.400 nan 8.230 nan 0.000 0.436 208 Y N 4.133 124.515 120.300 0.136 0.000 2.354 208 Y HA 0.326 4.870 4.550 -0.009 0.000 0.330 208 Y C -0.505 175.423 175.900 0.048 0.000 1.011 208 Y CA -0.696 57.370 58.100 -0.056 0.000 1.099 208 Y CB 2.089 40.394 38.460 -0.259 0.000 1.179 208 Y HN 0.382 nan 8.280 nan 0.000 0.442 209 L N 4.726 126.023 121.223 0.123 0.000 2.272 209 L HA 0.659 4.994 4.340 -0.009 0.000 0.289 209 L C -0.226 176.624 176.870 -0.034 0.000 1.032 209 L CA -0.308 54.552 54.840 0.033 0.000 0.810 209 L CB 0.920 42.852 42.059 -0.213 0.000 1.205 209 L HN 0.550 nan 8.230 nan 0.000 0.422 210 S N 2.940 118.692 115.700 0.088 0.000 2.462 210 S HA 0.840 5.304 4.470 -0.009 0.000 0.294 210 S C -0.031 174.601 174.600 0.053 0.000 1.144 210 S CA -0.497 57.716 58.200 0.022 0.000 1.088 210 S CB 1.566 64.933 63.200 0.278 0.000 1.009 210 S HN 0.781 nan 8.310 nan 0.000 0.484 211 T N 0.859 115.434 114.554 0.036 0.000 2.778 211 T HA 0.516 4.861 4.350 -0.009 0.000 0.293 211 T C -1.043 173.719 174.700 0.103 0.000 1.144 211 T CA -0.747 61.415 62.100 0.103 0.000 1.010 211 T CB 1.710 70.727 68.868 0.249 0.000 1.325 211 T HN 0.731 nan 8.240 nan 0.000 0.515 212 K N 1.574 122.031 120.400 0.095 0.000 3.202 212 K HA 0.193 4.508 4.320 -0.009 0.000 0.206 212 K C 1.135 177.802 176.600 0.111 0.000 1.142 212 K CA -0.274 56.075 56.287 0.102 0.000 0.979 212 K CB -0.121 32.453 32.500 0.124 0.000 0.863 212 K HN 0.503 nan 8.250 nan 0.000 0.479 213 N N 0.021 118.797 118.700 0.128 0.000 2.519 213 N HA -0.180 4.555 4.740 -0.009 0.000 0.186 213 N C 1.126 176.686 175.510 0.083 0.000 1.062 213 N CA 1.812 54.922 53.050 0.100 0.000 0.910 213 N CB -0.424 38.104 38.487 0.068 0.000 0.958 213 N HN 0.311 nan 8.380 nan 0.000 0.445 214 T N -1.111 113.494 114.554 0.085 0.000 2.746 214 T HA 0.012 4.357 4.350 -0.009 0.000 0.267 214 T C 2.077 176.815 174.700 0.063 0.000 1.039 214 T CA 0.888 63.026 62.100 0.064 0.000 1.142 214 T CB -0.273 68.627 68.868 0.052 0.000 0.866 214 T HN 0.194 nan 8.240 nan 0.000 0.444 215 I N 0.001 120.618 120.570 0.080 0.000 2.364 215 I HA 0.114 4.279 4.170 -0.009 0.000 0.241 215 I C 0.504 176.675 176.117 0.089 0.000 1.082 215 I CA 0.332 61.686 61.300 0.091 0.000 1.401 215 I CB 0.031 38.112 38.000 0.136 0.000 1.126 215 I HN 0.172 nan 8.210 nan 0.000 0.429 216 L N 2.497 123.777 121.223 0.094 0.000 2.480 216 L HA 0.106 4.440 4.340 -0.009 0.000 0.243 216 L C 1.439 178.367 176.870 0.097 0.000 1.315 216 L CA 0.592 55.475 54.840 0.072 0.000 1.231 216 L CB -0.863 41.210 42.059 0.023 0.000 1.444 216 L HN 0.129 nan 8.230 nan 0.000 0.409 217 K N 0.065 120.510 120.400 0.075 0.000 2.160 217 K HA -0.194 4.121 4.320 -0.009 0.000 0.206 217 K C 1.481 178.120 176.600 0.065 0.000 1.047 217 K CA 1.464 57.789 56.287 0.064 0.000 0.930 217 K CB 0.216 32.745 32.500 0.050 0.000 0.720 217 K HN 0.405 nan 8.250 nan 0.000 0.450 218 K N -0.853 119.591 120.400 0.073 0.000 2.244 218 K HA -0.013 4.302 4.320 -0.009 0.000 0.200 218 K C 1.946 178.596 176.600 0.084 0.000 1.052 218 K CA 0.369 56.691 56.287 0.058 0.000 0.980 218 K CB -0.061 32.456 32.500 0.028 0.000 0.838 218 K HN 0.056 nan 8.250 nan 0.000 0.481 219 Y N 2.714 123.027 120.300 0.021 0.000 2.060 219 Y HA -0.255 4.290 4.550 -0.010 0.000 0.276 219 Y C 1.764 177.758 175.900 0.156 0.000 1.127 219 Y CA 1.899 60.036 58.100 0.061 0.000 1.104 219 Y CB 0.000 38.454 38.460 -0.010 0.000 0.983 219 Y HN 0.027 nan 8.280 nan 0.000 0.483 220 D N -0.783 119.823 120.400 0.343 0.000 2.178 220 D HA -0.085 4.549 4.640 -0.009 0.000 0.202 220 D C 2.255 178.676 176.300 0.201 0.000 0.974 220 D CA 1.256 55.395 54.000 0.232 0.000 0.841 220 D CB -0.822 40.043 40.800 0.107 0.000 0.953 220 D HN 0.531 nan 8.370 nan 0.000 0.478 221 G N 0.533 109.409 108.800 0.127 0.000 2.448 221 G HA2 -0.309 3.645 3.960 -0.009 0.000 0.219 221 G HA3 -0.309 3.645 3.960 -0.009 0.000 0.219 221 G C 1.783 176.732 174.900 0.081 0.000 1.127 221 G CA 0.518 45.656 45.100 0.062 0.000 0.766 221 G HN 0.136 nan 8.290 nan 0.000 0.552 222 R N 0.135 120.697 120.500 0.103 0.000 2.081 222 R HA 0.020 4.355 4.340 -0.009 0.000 0.235 222 R C 2.115 178.453 176.300 0.064 0.000 1.131 222 R CA 1.095 57.215 56.100 0.032 0.000 0.960 222 R CB -0.888 29.367 30.300 -0.074 0.000 0.856 222 R HN 0.355 nan 8.270 nan 0.000 0.436 223 F N 0.869 120.817 119.950 -0.004 0.000 2.102 223 F HA -0.066 4.456 4.527 -0.009 0.000 0.298 223 F C 2.333 178.194 175.800 0.100 0.000 1.105 223 F CA 1.876 59.917 58.000 0.069 0.000 1.239 223 F CB -0.581 38.433 39.000 0.025 0.000 0.991 223 F HN 0.079 nan 8.300 nan 0.000 0.474 224 K N 0.369 120.890 120.400 0.202 0.000 2.044 224 K HA -0.218 4.097 4.320 -0.009 0.000 0.210 224 K C 1.710 178.394 176.600 0.141 0.000 1.049 224 K CA 2.116 58.444 56.287 0.069 0.000 0.927 224 K CB -0.267 32.112 32.500 -0.202 0.000 0.713 224 K HN 0.154 nan 8.250 nan 0.000 0.443 225 D N 0.705 121.164 120.400 0.098 0.000 2.097 225 D HA -0.145 4.490 4.640 -0.009 0.000 0.197 225 D C 2.035 178.401 176.300 0.111 0.000 0.984 225 D CA 1.197 55.250 54.000 0.088 0.000 0.826 225 D CB -0.182 40.644 40.800 0.044 0.000 0.973 225 D HN 0.311 nan 8.370 nan 0.000 0.460 226 I N 0.235 120.865 120.570 0.101 0.000 2.454 226 I HA -0.254 3.910 4.170 -0.009 0.000 0.254 226 I C 2.081 178.248 176.117 0.083 0.000 1.156 226 I CA 0.577 61.912 61.300 0.058 0.000 1.433 226 I CB -0.082 37.907 38.000 -0.018 0.000 1.082 226 I HN -0.126 nan 8.210 nan 0.000 0.432 227 F N 0.708 120.643 119.950 -0.024 0.000 2.074 227 F HA -0.205 4.317 4.527 -0.009 0.000 0.293 227 F C 2.732 178.549 175.800 0.028 0.000 1.116 227 F CA 1.376 59.334 58.000 -0.070 0.000 1.212 227 F CB -0.676 38.231 39.000 -0.154 0.000 0.998 227 F HN -0.007 nan 8.300 nan 0.000 0.471 228 Q N 0.721 120.695 119.800 0.290 0.000 2.045 228 Q HA -0.239 4.096 4.340 -0.009 0.000 0.206 228 Q C 2.155 178.251 176.000 0.161 0.000 0.991 228 Q CA 1.981 57.951 55.803 0.278 0.000 0.851 228 Q CB -0.623 28.267 28.738 0.254 0.000 0.911 228 Q HN 0.535 nan 8.270 nan 0.000 0.418 229 E N 0.030 120.289 120.200 0.097 0.000 2.021 229 E HA -0.195 4.149 4.350 -0.009 0.000 0.200 229 E C 2.149 178.747 176.600 -0.003 0.000 1.015 229 E CA 1.357 57.779 56.400 0.036 0.000 0.824 229 E CB -0.286 29.427 29.700 0.022 0.000 0.762 229 E HN 0.353 nan 8.360 nan 0.000 0.454 230 I N 0.261 120.824 120.570 -0.013 0.000 2.361 230 I HA -0.266 3.899 4.170 -0.009 0.000 0.251 230 I C 2.422 178.476 176.117 -0.104 0.000 1.133 230 I CA 0.940 62.209 61.300 -0.052 0.000 1.413 230 I CB -0.278 37.643 38.000 -0.132 0.000 1.073 230 I HN 0.185 nan 8.210 nan 0.000 0.424 231 Y N 1.848 121.946 120.300 -0.336 0.000 2.293 231 Y HA -0.232 4.312 4.550 -0.009 0.000 0.291 231 Y C 2.096 177.791 175.900 -0.341 0.000 1.137 231 Y CA 1.471 59.170 58.100 -0.668 0.000 1.202 231 Y CB -0.243 37.866 38.460 -0.585 0.000 0.990 231 Y HN 0.193 nan 8.280 nan 0.000 0.537 232 D N -0.403 119.831 120.400 -0.277 0.000 2.197 232 D HA -0.094 4.540 4.640 -0.009 0.000 0.212 232 D C 2.012 178.168 176.300 -0.240 0.000 0.963 232 D CA 1.046 54.868 54.000 -0.297 0.000 0.864 232 D CB -0.183 40.545 40.800 -0.119 0.000 1.009 232 D HN 0.182 nan 8.370 nan 0.000 0.479 233 K N 0.398 120.701 120.400 -0.162 0.000 2.103 233 K HA -0.136 4.178 4.320 -0.009 0.000 0.207 233 K C 0.468 176.954 176.600 -0.191 0.000 1.048 233 K CA 1.239 57.445 56.287 -0.135 0.000 0.930 233 K CB 0.176 32.626 32.500 -0.084 0.000 0.716 233 K HN 0.165 nan 8.250 nan 0.000 0.444 234 Q N -3.578 116.066 119.800 -0.260 0.000 2.615 234 Q HA 0.330 4.665 4.340 -0.009 0.000 0.298 234 Q C -0.363 175.373 176.000 -0.440 0.000 1.023 234 Q CA -0.539 55.014 55.803 -0.416 0.000 0.768 234 Q CB 1.094 29.474 28.738 -0.597 0.000 1.500 234 Q HN 0.086 nan 8.270 nan 0.000 0.441 235 Y N -1.054 119.120 120.300 -0.209 0.000 2.734 235 Y HA -0.500 4.044 4.550 -0.009 0.000 0.481 235 Y C 1.960 177.741 175.900 -0.199 0.000 1.145 235 Y CA 1.768 59.769 58.100 -0.164 0.000 2.851 235 Y CB -1.263 36.966 38.460 -0.385 0.000 1.011 235 Y HN 0.695 nan 8.280 nan 0.000 0.572 236 K N 0.821 120.843 120.400 -0.629 0.000 2.117 236 K HA -0.359 3.955 4.320 -0.009 0.000 0.215 236 K C 2.258 178.787 176.600 -0.119 0.000 1.053 236 K CA 2.393 58.219 56.287 -0.769 0.000 0.935 236 K CB -0.429 31.455 32.500 -1.027 0.000 0.719 236 K HN 0.458 nan 8.250 nan 0.000 0.460 237 S N 0.297 115.933 115.700 -0.107 0.000 2.359 237 S HA -0.260 4.204 4.470 -0.009 0.000 0.222 237 S C 1.941 176.592 174.600 0.085 0.000 1.038 237 S CA 2.106 60.298 58.200 -0.013 0.000 1.051 237 S CB -0.307 62.864 63.200 -0.048 0.000 0.944 237 S HN 0.510 nan 8.310 nan 0.000 0.433 238 Q N -0.383 119.492 119.800 0.126 0.000 2.181 238 Q HA -0.020 4.315 4.340 -0.009 0.000 0.205 238 Q C 1.819 177.936 176.000 0.196 0.000 0.980 238 Q CA 1.755 57.643 55.803 0.143 0.000 0.862 238 Q CB -0.387 28.436 28.738 0.143 0.000 0.905 238 Q HN 0.607 nan 8.270 nan 0.000 0.429 239 F N 1.031 121.047 119.950 0.110 0.000 2.146 239 F HA -0.128 4.394 4.527 -0.009 0.000 0.298 239 F C 2.022 177.918 175.800 0.160 0.000 1.096 239 F CA 1.272 59.373 58.000 0.167 0.000 1.275 239 F CB -0.205 38.983 39.000 0.314 0.000 1.008 239 F HN 0.102 nan 8.300 nan 0.000 0.480 240 E N -0.106 120.297 120.200 0.338 0.000 2.106 240 E HA -0.168 4.176 4.350 -0.009 0.000 0.192 240 E C 2.416 179.110 176.600 0.157 0.000 0.984 240 E CA 0.918 57.459 56.400 0.236 0.000 0.806 240 E CB -0.366 29.433 29.700 0.164 0.000 0.750 240 E HN 0.352 nan 8.360 nan 0.000 0.458 241 A N 1.448 124.340 122.820 0.120 0.000 1.883 241 A HA -0.226 4.089 4.320 -0.009 0.000 0.217 241 A C 1.914 179.533 177.584 0.057 0.000 1.186 241 A CA 1.351 53.431 52.037 0.071 0.000 0.624 241 A CB -0.346 18.682 19.000 0.048 0.000 0.822 241 A HN 0.166 nan 8.150 nan 0.000 0.444 242 Q N -1.774 118.053 119.800 0.045 0.000 2.282 242 Q HA 0.124 4.459 4.340 -0.009 0.000 0.205 242 Q C 0.238 176.266 176.000 0.047 0.000 0.915 242 Q CA 0.337 56.143 55.803 0.005 0.000 0.949 242 Q CB 0.364 29.053 28.738 -0.081 0.000 1.035 242 Q HN 0.529 nan 8.270 nan 0.000 0.484 243 K N -0.299 120.174 120.400 0.121 0.000 3.407 243 K HA -0.201 4.113 4.320 -0.009 0.000 0.312 243 K C -0.597 176.169 176.600 0.277 0.000 1.302 243 K CA 0.617 57.023 56.287 0.198 0.000 0.931 243 K CB -1.735 30.862 32.500 0.162 0.000 1.257 243 K HN 0.343 nan 8.250 nan 0.000 0.454 244 I N -0.339 120.345 120.570 0.192 0.000 3.223 244 I HA 0.598 4.762 4.170 -0.009 0.000 0.317 244 I C 0.326 176.742 176.117 0.498 0.000 1.050 244 I CA -0.086 61.271 61.300 0.096 0.000 1.069 244 I CB 0.721 38.632 38.000 -0.149 0.000 1.406 244 I HN 0.293 nan 8.210 nan 0.000 0.596 245 W N 1.359 122.936 121.300 0.462 0.000 3.275 245 W HA 0.524 5.179 4.660 -0.009 0.000 0.306 245 W C -2.045 174.547 176.519 0.121 0.000 1.259 245 W CA -1.190 56.361 57.345 0.343 0.000 1.194 245 W CB -0.039 29.497 29.460 0.128 0.000 1.375 245 W HN 0.415 nan 8.180 nan 0.000 0.564 246 Y N 1.745 121.941 120.300 -0.174 0.000 2.488 246 Y HA 0.768 5.313 4.550 -0.009 0.000 0.325 246 Y C -0.414 175.359 175.900 -0.210 0.000 1.204 246 Y CA -0.819 56.971 58.100 -0.517 0.000 1.229 246 Y CB 1.882 39.492 38.460 -1.418 0.000 1.274 246 Y HN 0.714 nan 8.280 nan 0.000 0.493 247 E N 2.233 121.454 120.200 -1.631 0.000 2.552 247 E HA 0.086 4.430 4.350 -0.009 0.000 0.297 247 E C -2.147 174.006 176.600 -0.746 0.000 1.038 247 E CA -0.712 55.115 56.400 -0.955 0.000 0.856 247 E CB 0.834 30.357 29.700 -0.295 0.000 1.222 247 E HN 0.868 nan 8.360 nan 0.000 0.422 248 H N 3.003 121.792 119.070 -0.468 0.000 2.505 248 H HA 0.609 5.159 4.556 -0.009 0.000 0.355 248 H C -0.786 174.489 175.328 -0.089 0.000 1.179 248 H CA 0.141 56.077 56.048 -0.187 0.000 1.343 248 H CB 0.839 30.567 29.762 -0.057 0.000 1.501 248 H HN 0.284 nan 8.280 nan 0.000 0.569 249 R N 2.678 122.525 120.500 -1.090 0.000 2.629 249 R HA 0.194 4.529 4.340 -0.009 0.000 0.266 249 R C -1.642 174.255 176.300 -0.672 0.000 1.051 249 R CA -1.140 54.561 56.100 -0.664 0.000 0.895 249 R CB 1.373 31.427 30.300 -0.411 0.000 1.246 249 R HN 0.611 nan 8.270 nan 0.000 0.459 250 L N 3.120 124.163 121.223 -0.299 0.000 2.331 250 L HA 0.196 4.531 4.340 -0.009 0.000 0.278 250 L C 1.474 178.284 176.870 -0.099 0.000 1.106 250 L CA 0.087 54.858 54.840 -0.115 0.000 0.824 250 L CB 0.454 42.498 42.059 -0.024 0.000 1.142 250 L HN 0.786 nan 8.230 nan 0.000 0.443 251 I N 2.922 123.478 120.570 -0.025 0.000 2.231 251 I HA -0.361 3.803 4.170 -0.009 0.000 0.251 251 I C 1.602 177.727 176.117 0.012 0.000 1.076 251 I CA 1.888 63.214 61.300 0.042 0.000 1.347 251 I CB -0.336 37.712 38.000 0.081 0.000 1.038 251 I HN 0.843 nan 8.210 nan 0.000 0.429 252 D N 0.205 120.594 120.400 -0.017 0.000 2.144 252 D HA -0.161 4.474 4.640 -0.009 0.000 0.200 252 D C 1.608 177.868 176.300 -0.067 0.000 0.978 252 D CA 1.568 55.551 54.000 -0.029 0.000 0.833 252 D CB -0.334 40.449 40.800 -0.028 0.000 0.961 252 D HN 0.497 nan 8.370 nan 0.000 0.470 253 D N 0.116 120.452 120.400 -0.107 0.000 2.234 253 D HA -0.049 4.586 4.640 -0.009 0.000 0.205 253 D C 2.147 178.306 176.300 -0.235 0.000 0.962 253 D CA 0.309 54.217 54.000 -0.153 0.000 0.855 253 D CB 0.007 40.709 40.800 -0.163 0.000 0.951 253 D HN 0.104 nan 8.370 nan 0.000 0.500 254 M N 0.908 120.335 119.600 -0.289 0.000 2.064 254 M HA -0.109 4.366 4.480 -0.009 0.000 0.260 254 M C 2.575 178.650 176.300 -0.375 0.000 1.073 254 M CA 0.896 55.892 55.300 -0.506 0.000 1.124 254 M CB -0.980 31.221 32.600 -0.664 0.000 1.326 254 M HN -0.001 nan 8.290 nan 0.000 0.410 255 V N -1.311 118.527 119.914 -0.126 0.000 2.546 255 V HA -0.201 3.914 4.120 -0.009 0.000 0.254 255 V C 2.262 178.355 176.094 -0.000 0.000 1.076 255 V CA 1.852 64.182 62.300 0.050 0.000 1.087 255 V CB -2.028 29.873 31.823 0.131 0.000 0.674 255 V HN 0.371 nan 8.190 nan 0.000 0.470 256 A N -0.074 122.705 122.820 -0.069 0.000 1.861 256 A HA -0.092 4.223 4.320 -0.009 0.000 0.212 256 A C 2.356 179.888 177.584 -0.085 0.000 1.199 256 A CA 1.346 53.345 52.037 -0.064 0.000 0.613 256 A CB -0.587 18.368 19.000 -0.074 0.000 0.846 256 A HN 0.609 nan 8.150 nan 0.000 0.446 257 Q N -0.022 119.679 119.800 -0.165 0.000 2.061 257 Q HA -0.185 4.149 4.340 -0.009 0.000 0.204 257 Q C 2.138 178.057 176.000 -0.134 0.000 0.984 257 Q CA 2.046 57.728 55.803 -0.201 0.000 0.846 257 Q CB -0.428 28.092 28.738 -0.363 0.000 0.902 257 Q HN 0.530 nan 8.270 nan 0.000 0.421 258 A N 1.140 123.871 122.820 -0.148 0.000 1.927 258 A HA -0.226 4.088 4.320 -0.009 0.000 0.220 258 A C 2.110 179.901 177.584 0.346 0.000 1.185 258 A CA 1.978 54.080 52.037 0.108 0.000 0.639 258 A CB -0.608 18.458 19.000 0.111 0.000 0.820 258 A HN 0.513 nan 8.150 nan 0.000 0.451 259 M N -1.051 118.658 119.600 0.183 0.000 2.296 259 M HA -0.047 4.427 4.480 -0.009 0.000 0.265 259 M C 1.244 177.571 176.300 0.044 0.000 1.064 259 M CA 1.352 56.713 55.300 0.102 0.000 1.109 259 M CB -0.698 31.908 32.600 0.011 0.000 1.396 259 M HN 0.337 nan 8.290 nan 0.000 0.430 260 K N -0.354 120.075 120.400 0.049 0.000 2.440 260 K HA 0.168 4.483 4.320 -0.009 0.000 0.206 260 K C 0.375 177.016 176.600 0.068 0.000 1.025 260 K CA -0.174 56.127 56.287 0.024 0.000 1.135 260 K CB 0.693 33.183 32.500 -0.016 0.000 0.856 260 K HN 0.009 nan 8.250 nan 0.000 0.502 261 S N 0.320 116.119 115.700 0.165 0.000 2.690 261 S HA 0.190 4.655 4.470 -0.009 0.000 0.291 261 S C 0.699 175.485 174.600 0.309 0.000 1.138 261 S CA -0.576 57.739 58.200 0.193 0.000 1.013 261 S CB 1.264 64.582 63.200 0.196 0.000 1.053 261 S HN 0.167 nan 8.310 nan 0.000 0.539 262 E N 0.987 121.324 120.200 0.230 0.000 2.474 262 E HA 0.262 4.607 4.350 -0.009 0.000 0.194 262 E C 0.970 177.674 176.600 0.172 0.000 1.041 262 E CA 0.340 56.876 56.400 0.226 0.000 0.874 262 E CB 0.268 30.053 29.700 0.140 0.000 0.914 262 E HN 0.872 nan 8.360 nan 0.000 0.498 263 G N 0.319 109.185 108.800 0.111 0.000 2.428 263 G HA2 -0.016 3.939 3.960 -0.009 0.000 0.202 263 G HA3 -0.016 3.939 3.960 -0.009 0.000 0.202 263 G C 0.285 175.019 174.900 -0.277 0.000 1.247 263 G CA -0.326 44.645 45.100 -0.215 0.000 1.020 263 G HN 0.577 nan 8.290 nan 0.000 0.529 264 G N -1.297 107.028 108.800 -0.791 0.000 2.385 264 G HA2 0.426 4.381 3.960 -0.009 0.000 0.294 264 G HA3 0.426 4.381 3.960 -0.009 0.000 0.294 264 G C 0.014 174.201 174.900 -1.188 0.000 1.070 264 G CA 1.204 45.407 45.100 -1.495 0.000 1.172 264 G HN 2.438 nan 8.290 nan 0.000 0.516 265 F N -1.319 118.108 119.950 -0.872 0.000 2.725 265 F HA 0.696 5.217 4.527 -0.009 0.000 0.309 265 F C -0.777 175.020 175.800 -0.006 0.000 1.132 265 F CA -2.476 55.366 58.000 -0.263 0.000 0.957 265 F CB 0.765 39.747 39.000 -0.031 0.000 1.286 265 F HN 0.065 nan 8.300 nan 0.000 0.440 266 I N 2.649 123.461 120.570 0.403 0.000 2.325 266 I HA 0.093 4.257 4.170 -0.009 0.000 0.291 266 I C -1.044 175.433 176.117 0.600 0.000 1.019 266 I CA -0.242 61.290 61.300 0.386 0.000 1.302 266 I CB 0.941 39.116 38.000 0.292 0.000 1.401 266 I HN 0.793 nan 8.210 nan 0.000 0.485 267 W N 8.145 129.649 121.300 0.340 0.000 2.299 267 W HA 0.664 5.318 4.660 -0.009 0.000 0.319 267 W C -0.706 175.971 176.519 0.264 0.000 1.008 267 W CA -1.701 55.847 57.345 0.338 0.000 1.384 267 W CB 1.146 30.789 29.460 0.305 0.000 1.220 267 W HN 0.550 nan 8.180 nan 0.000 0.402 268 A N 4.996 128.186 122.820 0.617 0.000 2.309 268 A HA 0.723 5.037 4.320 -0.009 0.000 0.298 268 A C -0.559 177.287 177.584 0.437 0.000 1.165 268 A CA -0.112 52.176 52.037 0.419 0.000 0.821 268 A CB 0.370 19.460 19.000 0.151 0.000 1.102 268 A HN 0.992 nan 8.150 nan 0.000 0.500 269 C N 2.564 122.066 119.300 0.338 0.000 2.782 269 C HA 0.774 5.228 4.460 -0.009 0.000 0.328 269 C C -0.988 174.041 174.990 0.064 0.000 1.145 269 C CA -1.003 58.129 59.018 0.190 0.000 1.358 269 C CB 1.507 29.247 27.740 -0.000 0.000 1.841 269 C HN 0.832 nan 8.230 nan 0.000 0.477 270 K N 3.821 124.210 120.400 -0.019 0.000 2.240 270 K HA 0.457 4.771 4.320 -0.009 0.000 0.271 270 K C -0.548 175.956 176.600 -0.160 0.000 1.018 270 K CA 0.034 56.189 56.287 -0.220 0.000 0.874 270 K CB 1.071 33.225 32.500 -0.576 0.000 1.098 270 K HN 0.916 nan 8.250 nan 0.000 0.458 271 N N 2.707 121.318 118.700 -0.148 0.000 2.472 271 N HA 0.085 4.819 4.740 -0.009 0.000 0.289 271 N C 0.895 176.369 175.510 -0.060 0.000 1.156 271 N CA -0.313 52.692 53.050 -0.075 0.000 0.940 271 N CB 0.663 39.109 38.487 -0.069 0.000 1.200 271 N HN 0.479 nan 8.380 nan 0.000 0.511 272 Y N 1.328 121.547 120.300 -0.135 0.000 2.040 272 Y HA -0.264 4.281 4.550 -0.008 0.000 0.275 272 Y C 1.655 177.457 175.900 -0.163 0.000 1.171 272 Y CA 1.983 59.991 58.100 -0.153 0.000 1.123 272 Y CB 0.074 38.467 38.460 -0.112 0.000 0.963 272 Y HN 0.560 nan 8.280 nan 0.000 0.493 273 D N -0.066 120.386 120.400 0.088 0.000 2.348 273 D HA 0.089 4.724 4.640 -0.009 0.000 0.216 273 D C 1.147 177.429 176.300 -0.031 0.000 0.970 273 D CA 1.296 55.308 54.000 0.020 0.000 0.889 273 D CB -0.437 40.392 40.800 0.048 0.000 0.912 273 D HN 0.527 nan 8.370 nan 0.000 0.524 274 G N 0.762 109.519 108.800 -0.072 0.000 2.828 274 G HA2 -0.188 3.766 3.960 -0.009 0.000 0.463 274 G HA3 -0.188 3.766 3.960 -0.009 0.000 0.463 274 G C -1.074 173.779 174.900 -0.078 0.000 1.394 274 G CA -0.432 44.607 45.100 -0.101 0.000 0.862 274 G HN 0.213 nan 8.290 nan 0.000 0.540 275 D N -1.939 118.378 120.400 -0.139 0.000 2.552 275 D HA 0.651 5.285 4.640 -0.009 0.000 0.239 275 D C -0.641 175.620 176.300 -0.065 0.000 1.139 275 D CA 0.045 53.984 54.000 -0.101 0.000 0.914 275 D CB 2.403 43.111 40.800 -0.153 0.000 1.461 275 D HN 0.903 nan 8.370 nan 0.000 0.462 276 V N 0.734 120.638 119.914 -0.016 0.000 2.656 276 V HA 0.341 4.455 4.120 -0.009 0.000 0.307 276 V C -0.983 175.100 176.094 -0.018 0.000 1.051 276 V CA -0.537 61.782 62.300 0.032 0.000 0.893 276 V CB 1.725 33.619 31.823 0.119 0.000 0.999 276 V HN 0.468 nan 8.190 nan 0.000 0.426 277 Q N 3.288 123.070 119.800 -0.030 0.000 2.286 277 Q HA 0.303 4.638 4.340 -0.009 0.000 0.290 277 Q C -0.164 175.822 176.000 -0.023 0.000 1.049 277 Q CA 0.678 56.453 55.803 -0.046 0.000 0.923 277 Q CB 0.944 29.655 28.738 -0.045 0.000 1.183 277 Q HN 0.815 nan 8.270 nan 0.000 0.383 278 S N 0.867 116.546 115.700 -0.035 0.000 2.627 278 S HA 0.225 4.690 4.470 -0.009 0.000 0.283 278 S C -0.194 174.387 174.600 -0.032 0.000 1.127 278 S CA -0.799 57.386 58.200 -0.025 0.000 0.863 278 S CB 1.343 64.529 63.200 -0.023 0.000 1.121 278 S HN 0.601 nan 8.310 nan 0.000 0.479 279 D N 1.487 121.871 120.400 -0.027 0.000 2.110 279 D HA 0.045 4.679 4.640 -0.009 0.000 0.202 279 D C 1.120 177.400 176.300 -0.033 0.000 0.975 279 D CA 1.131 55.111 54.000 -0.033 0.000 0.839 279 D CB -0.612 40.171 40.800 -0.028 0.000 0.996 279 D HN 0.621 nan 8.370 nan 0.000 0.464 280 S N -0.073 115.614 115.700 -0.022 0.000 2.608 280 S HA 0.277 4.741 4.470 -0.009 0.000 0.261 280 S C 1.254 175.840 174.600 -0.023 0.000 1.314 280 S CA -0.765 57.426 58.200 -0.016 0.000 0.992 280 S CB 1.762 64.959 63.200 -0.006 0.000 0.935 280 S HN -0.046 nan 8.310 nan 0.000 0.564 281 V N 0.212 120.115 119.914 -0.017 0.000 2.784 281 V HA 0.685 4.799 4.120 -0.009 0.000 0.231 281 V C 0.698 176.780 176.094 -0.020 0.000 1.128 281 V CA 0.638 62.923 62.300 -0.025 0.000 1.178 281 V CB -0.900 30.910 31.823 -0.021 0.000 0.943 281 V HN 1.557 nan 8.190 nan 0.000 0.500 282 A N -0.024 122.791 122.820 -0.009 0.000 0.850 282 A HA 0.241 4.555 4.320 -0.009 0.000 0.191 282 A C 0.234 177.821 177.584 0.004 0.000 0.826 282 A CA 0.214 52.249 52.037 -0.004 0.000 0.488 282 A CB -0.616 18.380 19.000 -0.008 0.000 0.475 282 A HN 0.226 nan 8.150 nan 0.000 0.325 283 Q N 2.011 121.813 119.800 0.005 0.000 1.968 283 Q HA 0.101 4.436 4.340 -0.009 0.000 0.216 283 Q C 1.675 177.685 176.000 0.016 0.000 1.037 283 Q CA 4.079 59.884 55.803 0.004 0.000 0.889 283 Q CB -0.705 28.035 28.738 0.003 0.000 0.998 283 Q HN 2.841 nan 8.270 nan 0.000 0.417 284 G N -1.440 107.381 108.800 0.034 0.000 2.578 284 G HA2 -0.376 3.578 3.960 -0.009 0.000 0.284 284 G HA3 -0.376 3.578 3.960 -0.009 0.000 0.284 284 G C -0.495 174.475 174.900 0.116 0.000 1.283 284 G CA 0.210 45.355 45.100 0.074 0.000 0.944 284 G HN 0.632 nan 8.290 nan 0.000 0.558 285 Y N 1.969 122.276 120.300 0.012 0.000 2.310 285 Y HA 0.507 5.051 4.550 -0.009 0.000 0.326 285 Y C 0.837 176.750 175.900 0.021 0.000 1.151 285 Y CA 1.162 59.271 58.100 0.015 0.000 1.195 285 Y CB 1.024 39.498 38.460 0.023 0.000 1.210 285 Y HN 2.373 nan 8.280 nan 0.000 0.483 286 G N 2.659 111.110 108.800 -0.581 0.000 2.721 286 G HA2 -0.133 3.822 3.960 -0.009 0.000 0.686 286 G HA3 -0.133 3.822 3.960 -0.009 0.000 0.686 286 G C -0.852 173.927 174.900 -0.203 0.000 1.236 286 G CA -0.418 44.457 45.100 -0.374 0.000 0.786 286 G HN 0.916 nan 8.290 nan 0.000 0.616 287 S N 0.302 115.897 115.700 -0.175 0.000 2.531 287 S HA 0.351 4.816 4.470 -0.009 0.000 0.279 287 S C 2.012 176.563 174.600 -0.083 0.000 1.305 287 S CA 0.023 58.147 58.200 -0.128 0.000 1.058 287 S CB 0.554 63.675 63.200 -0.132 0.000 0.899 287 S HN 0.820 nan 8.310 nan 0.000 0.493 288 L N 4.787 125.971 121.223 -0.065 0.000 2.127 288 L HA -0.025 4.310 4.340 -0.009 0.000 0.211 288 L C 2.613 179.510 176.870 0.044 0.000 1.089 288 L CA 1.271 56.107 54.840 -0.007 0.000 0.757 288 L CB -0.734 41.327 42.059 0.003 0.000 0.899 288 L HN 0.896 nan 8.230 nan 0.000 0.434 289 G N -0.837 107.934 108.800 -0.049 0.000 2.615 289 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.213 289 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.213 289 G C 1.272 176.179 174.900 0.011 0.000 1.135 289 G CA 0.363 45.444 45.100 -0.032 0.000 0.772 289 G HN 0.218 nan 8.290 nan 0.000 0.542 290 M N -0.624 118.960 119.600 -0.026 0.000 2.412 290 M HA 0.433 4.907 4.480 -0.009 0.000 0.315 290 M C 0.044 176.292 176.300 -0.087 0.000 1.092 290 M CA -0.214 55.037 55.300 -0.081 0.000 0.974 290 M CB 0.590 33.133 32.600 -0.096 0.000 1.437 290 M HN 0.126 nan 8.290 nan 0.000 0.524 291 M N 2.220 121.805 119.600 -0.025 0.000 2.055 291 M HA 0.229 4.703 4.480 -0.009 0.000 0.347 291 M C 0.329 176.611 176.300 -0.030 0.000 1.123 291 M CA -0.089 55.193 55.300 -0.029 0.000 1.035 291 M CB 0.769 33.365 32.600 -0.005 0.000 1.484 291 M HN 0.254 nan 8.290 nan 0.000 0.428 292 T N 1.016 115.547 114.554 -0.038 0.000 2.874 292 T HA 0.746 5.091 4.350 -0.009 0.000 0.281 292 T C -0.094 174.618 174.700 0.021 0.000 0.994 292 T CA -0.837 61.267 62.100 0.007 0.000 1.015 292 T CB 1.382 70.279 68.868 0.047 0.000 1.028 292 T HN 0.603 nan 8.240 nan 0.000 0.523 293 S N 0.116 115.837 115.700 0.036 0.000 2.536 293 S HA 0.626 5.091 4.470 -0.009 0.000 0.271 293 S C -1.660 172.976 174.600 0.061 0.000 1.134 293 S CA -0.712 57.511 58.200 0.038 0.000 0.897 293 S CB 1.245 64.440 63.200 -0.008 0.000 1.094 293 S HN 0.824 nan 8.310 nan 0.000 0.473 294 V N 4.595 124.571 119.914 0.102 0.000 2.610 294 V HA 0.438 4.553 4.120 -0.009 0.000 0.298 294 V C -0.772 175.410 176.094 0.148 0.000 1.067 294 V CA -0.708 61.654 62.300 0.102 0.000 0.894 294 V CB 1.515 33.398 31.823 0.101 0.000 1.015 294 V HN 0.828 nan 8.190 nan 0.000 0.432 295 L N 6.887 128.156 121.223 0.076 0.000 2.363 295 L HA 0.479 4.814 4.340 -0.009 0.000 0.286 295 L C -0.256 176.668 176.870 0.089 0.000 1.106 295 L CA 0.501 55.389 54.840 0.080 0.000 0.859 295 L CB 0.802 42.872 42.059 0.018 0.000 1.223 295 L HN 0.479 nan 8.230 nan 0.000 0.446 296 V N 5.338 125.372 119.914 0.200 0.000 2.385 296 V HA 0.207 4.322 4.120 -0.009 0.000 0.269 296 V C 0.432 176.610 176.094 0.140 0.000 1.043 296 V CA -0.552 61.832 62.300 0.140 0.000 0.906 296 V CB 0.657 32.572 31.823 0.153 0.000 0.995 296 V HN 0.838 nan 8.190 nan 0.000 0.467 297 C N 7.473 126.812 119.300 0.065 0.000 2.605 297 C HA 0.240 4.694 4.460 -0.009 0.000 0.404 297 C C -0.333 174.711 174.990 0.089 0.000 1.284 297 C CA -0.718 58.341 59.018 0.068 0.000 2.199 297 C CB 0.996 28.753 27.740 0.029 0.000 2.647 297 C HN 0.706 nan 8.230 nan 0.000 0.604 298 P HA -0.145 nan 4.420 nan 0.000 0.216 298 P C 0.911 178.233 177.300 0.037 0.000 1.150 298 P CA 1.571 64.722 63.100 0.085 0.000 0.837 298 P CB -0.087 31.646 31.700 0.055 0.000 0.786 299 D N -1.400 119.012 120.400 0.019 0.000 2.384 299 D HA -0.041 4.594 4.640 -0.009 0.000 0.222 299 D C 1.517 177.851 176.300 0.056 0.000 0.976 299 D CA 1.139 55.145 54.000 0.010 0.000 0.915 299 D CB -1.314 39.491 40.800 0.007 0.000 0.896 299 D HN 0.263 nan 8.370 nan 0.000 0.523 300 G N -0.093 108.764 108.800 0.096 0.000 2.189 300 G HA2 -0.363 3.591 3.960 -0.009 0.000 0.267 300 G HA3 -0.363 3.591 3.960 -0.009 0.000 0.267 300 G C 1.255 176.256 174.900 0.168 0.000 0.975 300 G CA 0.745 45.928 45.100 0.138 0.000 0.644 300 G HN 0.382 nan 8.290 nan 0.000 0.537 301 K N -0.283 120.202 120.400 0.141 0.000 2.344 301 K HA 0.173 4.488 4.320 -0.009 0.000 0.200 301 K C 1.071 177.795 176.600 0.208 0.000 1.132 301 K CA 1.046 57.451 56.287 0.196 0.000 0.935 301 K CB -0.196 32.366 32.500 0.104 0.000 1.089 301 K HN 0.364 nan 8.250 nan 0.000 0.496 302 T N 1.887 116.479 114.554 0.063 0.000 2.889 302 T HA 0.468 4.812 4.350 -0.009 0.000 0.291 302 T C -0.301 174.317 174.700 -0.138 0.000 0.995 302 T CA -0.340 61.750 62.100 -0.018 0.000 1.092 302 T CB 1.673 70.536 68.868 -0.010 0.000 0.954 302 T HN -0.242 nan 8.240 nan 0.000 0.506 303 V N 2.323 122.108 119.914 -0.214 0.000 2.891 303 V HA 0.403 4.517 4.120 -0.009 0.000 0.304 303 V C -0.763 175.245 176.094 -0.143 0.000 1.171 303 V CA -0.840 61.305 62.300 -0.258 0.000 0.943 303 V CB 2.257 33.709 31.823 -0.617 0.000 1.037 303 V HN 0.907 nan 8.190 nan 0.000 0.427 304 E N 3.034 123.185 120.200 -0.083 0.000 2.220 304 E HA 0.733 5.078 4.350 -0.009 0.000 0.256 304 E C -0.713 175.863 176.600 -0.039 0.000 0.881 304 E CA -0.448 55.918 56.400 -0.058 0.000 0.766 304 E CB 1.895 31.567 29.700 -0.048 0.000 1.187 304 E HN 0.884 nan 8.360 nan 0.000 0.419 305 A N 4.445 127.241 122.820 -0.041 0.000 2.312 305 A HA 0.676 4.991 4.320 -0.009 0.000 0.328 305 A C -0.565 177.012 177.584 -0.012 0.000 1.158 305 A CA -0.417 51.613 52.037 -0.013 0.000 0.821 305 A CB 0.752 19.751 19.000 -0.001 0.000 1.170 305 A HN 0.766 nan 8.150 nan 0.000 0.490 306 E N 0.117 120.322 120.200 0.008 0.000 2.429 306 E HA 0.623 4.968 4.350 -0.009 0.000 0.280 306 E C -0.588 176.002 176.600 -0.017 0.000 1.068 306 E CA -0.953 55.444 56.400 -0.005 0.000 0.837 306 E CB 1.202 30.862 29.700 -0.066 0.000 1.357 306 E HN 0.926 nan 8.360 nan 0.000 0.455 307 A N 0.413 123.184 122.820 -0.081 0.000 2.313 307 A HA 0.623 4.937 4.320 -0.009 0.000 0.261 307 A C 0.917 178.351 177.584 -0.249 0.000 1.090 307 A CA 0.222 52.137 52.037 -0.203 0.000 0.807 307 A CB 0.614 19.307 19.000 -0.512 0.000 1.055 307 A HN 0.820 nan 8.150 nan 0.000 0.492 308 A N 0.194 122.894 122.820 -0.199 0.000 2.021 308 A HA 0.127 4.442 4.320 -0.009 0.000 0.216 308 A C 1.180 178.700 177.584 -0.107 0.000 1.163 308 A CA 1.031 53.000 52.037 -0.115 0.000 0.676 308 A CB -0.816 18.157 19.000 -0.044 0.000 0.818 308 A HN 0.981 nan 8.150 nan 0.000 0.453 309 H N -1.293 117.760 119.070 -0.028 0.000 2.408 309 H HA 0.532 5.083 4.556 -0.009 0.000 0.352 309 H C 0.755 176.058 175.328 -0.042 0.000 1.607 309 H CA -0.117 55.906 56.048 -0.041 0.000 1.445 309 H CB 0.213 29.942 29.762 -0.054 0.000 1.664 309 H HN 0.108 nan 8.280 nan 0.000 0.605 310 G N -1.356 107.563 108.800 0.199 0.000 2.782 310 G HA2 0.160 4.114 3.960 -0.009 0.000 0.201 310 G HA3 0.160 4.114 3.960 -0.009 0.000 0.201 310 G C 0.936 175.933 174.900 0.162 0.000 1.374 310 G CA 0.086 45.243 45.100 0.096 0.000 1.039 310 G HN 0.773 nan 8.290 nan 0.000 0.576 311 T N -2.379 112.200 114.554 0.043 0.000 3.118 311 T HA 0.065 4.410 4.350 -0.009 0.000 0.260 311 T C 0.882 175.578 174.700 -0.006 0.000 1.139 311 T CA 0.742 62.842 62.100 0.000 0.000 1.085 311 T CB -0.364 68.463 68.868 -0.068 0.000 0.934 311 T HN 1.351 nan 8.240 nan 0.000 0.518 312 V N 1.406 121.314 119.914 -0.010 0.000 5.961 312 V HA -0.281 3.834 4.120 -0.009 0.000 0.311 312 V C 1.678 177.805 176.094 0.056 0.000 0.552 312 V CA 0.819 63.078 62.300 -0.068 0.000 0.641 312 V CB -3.496 28.187 31.823 -0.233 0.000 0.286 312 V HN 0.675 nan 8.190 nan 0.000 0.939 313 T N -0.282 114.326 114.554 0.090 0.000 2.620 313 T HA -0.350 3.994 4.350 -0.009 0.000 0.267 313 T C 1.864 176.705 174.700 0.236 0.000 1.044 313 T CA 2.357 64.567 62.100 0.182 0.000 1.161 313 T CB -0.167 68.791 68.868 0.151 0.000 0.862 313 T HN 0.768 nan 8.240 nan 0.000 0.438 314 R N -0.109 120.499 120.500 0.181 0.000 2.112 314 R HA -0.230 4.104 4.340 -0.009 0.000 0.242 314 R C 2.393 178.842 176.300 0.249 0.000 1.137 314 R CA 2.092 58.305 56.100 0.189 0.000 0.944 314 R CB -0.407 29.996 30.300 0.171 0.000 0.857 314 R HN 0.494 nan 8.270 nan 0.000 0.435 315 H N -1.157 117.970 119.070 0.095 0.000 2.289 315 H HA -0.197 4.354 4.556 -0.009 0.000 0.296 315 H C 1.676 177.120 175.328 0.193 0.000 1.091 315 H CA 2.009 58.123 56.048 0.109 0.000 1.274 315 H CB -0.785 29.019 29.762 0.069 0.000 1.364 315 H HN 0.321 nan 8.280 nan 0.000 0.490 316 Y N 1.791 122.220 120.300 0.215 0.000 2.102 316 Y HA -0.310 4.235 4.550 -0.009 0.000 0.280 316 Y C 2.314 178.344 175.900 0.217 0.000 1.178 316 Y CA 1.594 59.806 58.100 0.187 0.000 1.146 316 Y CB -0.132 38.406 38.460 0.131 0.000 0.968 316 Y HN -0.013 nan 8.280 nan 0.000 0.504 317 R N -0.016 120.552 120.500 0.113 0.000 2.113 317 R HA -0.242 4.093 4.340 -0.009 0.000 0.244 317 R C 2.380 178.668 176.300 -0.021 0.000 1.142 317 R CA 2.203 58.296 56.100 -0.011 0.000 0.953 317 R CB -1.214 29.119 30.300 0.056 0.000 0.860 317 R HN 0.497 nan 8.270 nan 0.000 0.438 318 M N -1.028 118.597 119.600 0.042 0.000 2.117 318 M HA -0.204 4.270 4.480 -0.009 0.000 0.262 318 M C 2.179 178.504 176.300 0.041 0.000 1.065 318 M CA 1.649 56.966 55.300 0.028 0.000 1.114 318 M CB -0.535 32.078 32.600 0.022 0.000 1.361 318 M HN 0.078 nan 8.290 nan 0.000 0.408 319 Y N 1.199 121.485 120.300 -0.022 0.000 2.274 319 Y HA -0.255 4.290 4.550 -0.009 0.000 0.290 319 Y C 2.258 178.111 175.900 -0.078 0.000 1.145 319 Y CA 1.718 59.823 58.100 0.009 0.000 1.203 319 Y CB -0.153 38.365 38.460 0.097 0.000 0.984 319 Y HN 0.263 nan 8.280 nan 0.000 0.533 320 Q N -0.135 119.603 119.800 -0.104 0.000 2.297 320 Q HA -0.120 4.215 4.340 -0.009 0.000 0.204 320 Q C 1.329 177.239 176.000 -0.150 0.000 0.962 320 Q CA 1.177 56.867 55.803 -0.188 0.000 0.879 320 Q CB 0.019 28.584 28.738 -0.288 0.000 0.947 320 Q HN 0.476 nan 8.270 nan 0.000 0.462 321 K N -0.895 119.434 120.400 -0.119 0.000 2.387 321 K HA 0.142 4.457 4.320 -0.009 0.000 0.198 321 K C 0.706 177.244 176.600 -0.103 0.000 1.022 321 K CA 0.417 56.649 56.287 -0.091 0.000 1.128 321 K CB 0.897 33.363 32.500 -0.057 0.000 0.853 321 K HN 0.260 nan 8.250 nan 0.000 0.523 322 G N 1.557 110.260 108.800 -0.162 0.000 2.179 322 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.260 322 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.260 322 G C -0.055 174.782 174.900 -0.105 0.000 0.977 322 G CA 0.014 45.014 45.100 -0.166 0.000 0.641 322 G HN 0.360 nan 8.290 nan 0.000 0.533 323 Q N 0.167 119.928 119.800 -0.066 0.000 2.417 323 Q HA 0.404 4.738 4.340 -0.009 0.000 0.241 323 Q C 0.417 176.433 176.000 0.026 0.000 1.008 323 Q CA -0.097 55.696 55.803 -0.017 0.000 0.901 323 Q CB 0.906 29.640 28.738 -0.006 0.000 1.259 323 Q HN 0.558 nan 8.270 nan 0.000 0.489 324 E N 0.938 121.168 120.200 0.050 0.000 2.354 324 E HA 0.113 4.458 4.350 -0.009 0.000 0.269 324 E C -0.882 175.792 176.600 0.122 0.000 1.036 324 E CA -0.199 56.267 56.400 0.109 0.000 0.876 324 E CB 0.765 30.528 29.700 0.105 0.000 1.009 324 E HN 0.598 nan 8.360 nan 0.000 0.416 325 T N 0.334 115.005 114.554 0.196 0.000 2.926 325 T HA 0.495 4.840 4.350 -0.009 0.000 0.289 325 T C -0.247 174.534 174.700 0.136 0.000 1.054 325 T CA -0.974 61.200 62.100 0.123 0.000 1.015 325 T CB 1.685 70.681 68.868 0.212 0.000 1.167 325 T HN 0.215 nan 8.240 nan 0.000 0.526 326 S N 0.839 116.564 115.700 0.042 0.000 2.386 326 S HA 0.436 4.901 4.470 -0.009 0.000 0.152 326 S C -0.824 173.835 174.600 0.099 0.000 1.511 326 S CA -0.602 57.631 58.200 0.056 0.000 1.246 326 S CB -0.172 62.996 63.200 -0.054 0.000 1.338 326 S HN 0.856 nan 8.310 nan 0.000 0.409 327 T N 3.281 117.924 114.554 0.149 0.000 2.799 327 T HA 0.361 4.706 4.350 -0.009 0.000 0.286 327 T C 0.056 174.734 174.700 -0.036 0.000 0.973 327 T CA -0.630 61.531 62.100 0.101 0.000 1.035 327 T CB 0.842 69.768 68.868 0.095 0.000 0.932 327 T HN 0.486 nan 8.240 nan 0.000 0.469 328 N N 3.770 122.400 118.700 -0.117 0.000 2.497 328 N HA 0.161 4.896 4.740 -0.009 0.000 0.271 328 N C -1.593 173.925 175.510 0.013 0.000 1.142 328 N CA -1.892 51.090 53.050 -0.113 0.000 0.965 328 N CB 1.230 39.628 38.487 -0.148 0.000 1.077 328 N HN 0.323 nan 8.380 nan 0.000 0.462 329 P HA 0.140 nan 4.420 nan 0.000 0.282 329 P C 1.259 178.710 177.300 0.252 0.000 1.327 329 P CA -0.084 63.142 63.100 0.210 0.000 0.949 329 P CB 0.734 32.569 31.700 0.226 0.000 1.445 330 I N 2.033 122.749 120.570 0.244 0.000 2.118 330 I HA -0.250 3.915 4.170 -0.009 0.000 0.241 330 I C 2.675 178.933 176.117 0.235 0.000 1.070 330 I CA 1.896 63.342 61.300 0.244 0.000 1.327 330 I CB -1.460 36.594 38.000 0.091 0.000 1.034 330 I HN -0.055 nan 8.210 nan 0.000 0.405 331 A N -0.820 122.094 122.820 0.157 0.000 1.908 331 A HA -0.231 4.084 4.320 -0.009 0.000 0.218 331 A C 2.514 180.238 177.584 0.234 0.000 1.181 331 A CA 2.429 54.555 52.037 0.148 0.000 0.627 331 A CB -0.988 18.112 19.000 0.166 0.000 0.818 331 A HN 0.443 nan 8.150 nan 0.000 0.445 332 S N -0.444 115.434 115.700 0.297 0.000 2.371 332 S HA -0.025 4.440 4.470 -0.009 0.000 0.224 332 S C 1.806 176.623 174.600 0.361 0.000 1.029 332 S CA 1.170 59.589 58.200 0.365 0.000 0.978 332 S CB -0.424 63.031 63.200 0.425 0.000 0.833 332 S HN 0.538 nan 8.310 nan 0.000 0.466 333 I N 0.465 121.220 120.570 0.308 0.000 2.208 333 I HA -0.192 3.972 4.170 -0.009 0.000 0.245 333 I C 1.685 177.968 176.117 0.276 0.000 1.097 333 I CA 1.344 62.789 61.300 0.242 0.000 1.363 333 I CB -0.356 37.762 38.000 0.196 0.000 1.051 333 I HN 0.221 nan 8.210 nan 0.000 0.413 334 F N 0.941 120.954 119.950 0.106 0.000 2.451 334 F HA -0.077 4.445 4.527 -0.009 0.000 0.299 334 F C 2.435 178.284 175.800 0.082 0.000 1.101 334 F CA 0.850 58.896 58.000 0.077 0.000 1.436 334 F CB -0.724 38.310 39.000 0.057 0.000 1.074 334 F HN 0.002 nan 8.300 nan 0.000 0.553 335 A N -1.097 121.878 122.820 0.258 0.000 1.929 335 A HA -0.159 4.155 4.320 -0.009 0.000 0.216 335 A C 1.953 179.541 177.584 0.006 0.000 1.176 335 A CA 1.168 53.278 52.037 0.122 0.000 0.628 335 A CB -1.139 17.952 19.000 0.151 0.000 0.816 335 A HN 0.480 nan 8.150 nan 0.000 0.444 336 W N 0.670 121.964 121.300 -0.010 0.000 2.407 336 W HA -0.108 4.547 4.660 -0.009 0.000 0.305 336 W C 2.942 179.430 176.519 -0.053 0.000 1.196 336 W CA 2.239 59.546 57.345 -0.062 0.000 1.311 336 W CB -0.765 28.591 29.460 -0.174 0.000 1.135 336 W HN 0.462 nan 8.180 nan 0.000 0.514 337 T N -1.216 113.393 114.554 0.090 0.000 2.746 337 T HA -0.179 4.165 4.350 -0.009 0.000 0.267 337 T C 1.800 176.481 174.700 -0.033 0.000 1.039 337 T CA 1.295 63.353 62.100 -0.070 0.000 1.142 337 T CB -0.343 68.301 68.868 -0.373 0.000 0.866 337 T HN -0.101 nan 8.240 nan 0.000 0.444 338 R N 1.393 121.892 120.500 -0.001 0.000 2.092 338 R HA 0.234 4.569 4.340 -0.009 0.000 0.231 338 R C 2.824 179.160 176.300 0.060 0.000 1.119 338 R CA 1.340 57.460 56.100 0.034 0.000 0.970 338 R CB -1.267 29.074 30.300 0.068 0.000 0.864 338 R HN 0.601 nan 8.270 nan 0.000 0.440 339 G N 0.093 108.921 108.800 0.046 0.000 2.404 339 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.215 339 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.215 339 G C 1.332 176.301 174.900 0.115 0.000 1.174 339 G CA 0.501 45.631 45.100 0.051 0.000 0.780 339 G HN 0.216 nan 8.290 nan 0.000 0.537 340 L N 0.679 121.981 121.223 0.131 0.000 2.141 340 L HA -0.005 4.330 4.340 -0.009 0.000 0.209 340 L C 3.359 180.298 176.870 0.115 0.000 1.094 340 L CA 0.808 55.741 54.840 0.155 0.000 0.763 340 L CB -0.379 41.814 42.059 0.223 0.000 0.908 340 L HN 0.316 nan 8.230 nan 0.000 0.437 341 A N -0.500 122.369 122.820 0.082 0.000 1.930 341 A HA -0.274 4.040 4.320 -0.009 0.000 0.217 341 A C 2.096 179.712 177.584 0.054 0.000 1.175 341 A CA 1.777 53.840 52.037 0.043 0.000 0.627 341 A CB -0.706 18.296 19.000 0.004 0.000 0.815 341 A HN 0.463 nan 8.150 nan 0.000 0.443 342 H N -0.502 118.576 119.070 0.013 0.000 2.357 342 H HA -0.080 4.470 4.556 -0.009 0.000 0.301 342 H C 2.241 177.586 175.328 0.029 0.000 1.082 342 H CA 1.979 58.036 56.048 0.014 0.000 1.342 342 H CB -0.043 29.729 29.762 0.016 0.000 1.389 342 H HN 0.396 nan 8.280 nan 0.000 0.511 343 R N 0.735 121.300 120.500 0.108 0.000 2.080 343 R HA -0.102 4.233 4.340 -0.009 0.000 0.236 343 R C 2.363 178.671 176.300 0.012 0.000 1.137 343 R CA 1.835 57.980 56.100 0.074 0.000 0.943 343 R CB -1.072 29.296 30.300 0.114 0.000 0.846 343 R HN 0.376 nan 8.270 nan 0.000 0.431 344 A N 0.495 123.330 122.820 0.024 0.000 2.024 344 A HA -0.203 4.112 4.320 -0.009 0.000 0.220 344 A C 2.141 179.708 177.584 -0.028 0.000 1.164 344 A CA 1.837 53.884 52.037 0.016 0.000 0.643 344 A CB -0.590 18.434 19.000 0.040 0.000 0.806 344 A HN 0.485 nan 8.150 nan 0.000 0.451 345 K N -0.305 120.045 120.400 -0.084 0.000 2.076 345 K HA 0.064 4.379 4.320 -0.009 0.000 0.204 345 K C 1.725 178.244 176.600 -0.135 0.000 1.051 345 K CA 0.889 57.102 56.287 -0.124 0.000 0.949 345 K CB -0.245 32.140 32.500 -0.191 0.000 0.726 345 K HN 0.468 nan 8.250 nan 0.000 0.443 346 L N 0.885 122.004 121.223 -0.173 0.000 2.275 346 L HA -0.136 4.199 4.340 -0.009 0.000 0.215 346 L C 0.834 177.678 176.870 -0.043 0.000 1.119 346 L CA 0.882 55.655 54.840 -0.111 0.000 0.790 346 L CB -0.118 41.892 42.059 -0.082 0.000 0.919 346 L HN 0.186 nan 8.230 nan 0.000 0.443 347 D N -1.490 118.894 120.400 -0.028 0.000 2.433 347 D HA 0.027 4.662 4.640 -0.009 0.000 0.211 347 D C 0.015 176.311 176.300 -0.005 0.000 1.114 347 D CA -0.033 53.964 54.000 -0.004 0.000 0.837 347 D CB 0.105 40.913 40.800 0.014 0.000 0.984 347 D HN 0.049 nan 8.370 nan 0.000 0.505 348 N N 1.987 120.678 118.700 -0.015 0.000 2.714 348 N HA -0.188 4.546 4.740 -0.009 0.000 0.253 348 N C -0.522 174.990 175.510 0.004 0.000 1.024 348 N CA 0.336 53.380 53.050 -0.009 0.000 0.726 348 N CB -1.313 37.169 38.487 -0.009 0.000 0.908 348 N HN 0.230 nan 8.380 nan 0.000 0.542 349 N N 1.405 120.112 118.700 0.011 0.000 2.767 349 N HA 0.100 4.835 4.740 -0.009 0.000 0.238 349 N C 1.117 176.652 175.510 0.042 0.000 1.083 349 N CA -0.359 52.707 53.050 0.026 0.000 0.964 349 N CB 0.565 39.073 38.487 0.034 0.000 1.252 349 N HN 0.053 nan 8.380 nan 0.000 0.512 350 K N 2.392 122.815 120.400 0.037 0.000 2.020 350 K HA -0.182 4.132 4.320 -0.009 0.000 0.212 350 K C 1.148 177.809 176.600 0.102 0.000 1.050 350 K CA 1.655 57.974 56.287 0.055 0.000 0.929 350 K CB -0.071 32.447 32.500 0.029 0.000 0.714 350 K HN 0.474 nan 8.250 nan 0.000 0.443 351 E N 1.170 121.422 120.200 0.087 0.000 2.049 351 E HA -0.187 4.158 4.350 -0.009 0.000 0.198 351 E C 1.983 178.701 176.600 0.197 0.000 1.007 351 E CA 0.898 57.377 56.400 0.130 0.000 0.809 351 E CB -0.463 29.282 29.700 0.075 0.000 0.749 351 E HN 0.113 nan 8.360 nan 0.000 0.450 352 L N 0.523 121.830 121.223 0.139 0.000 2.046 352 L HA -0.116 4.219 4.340 -0.009 0.000 0.208 352 L C 2.084 179.070 176.870 0.193 0.000 1.077 352 L CA 2.095 57.035 54.840 0.166 0.000 0.747 352 L CB -0.881 41.242 42.059 0.106 0.000 0.896 352 L HN 0.138 nan 8.230 nan 0.000 0.432 353 A N -0.985 121.915 122.820 0.134 0.000 1.908 353 A HA -0.284 4.031 4.320 -0.009 0.000 0.218 353 A C 2.283 179.918 177.584 0.084 0.000 1.181 353 A CA 1.938 54.026 52.037 0.086 0.000 0.627 353 A CB -1.215 17.822 19.000 0.062 0.000 0.818 353 A HN 0.544 nan 8.150 nan 0.000 0.445 354 F N -0.605 119.364 119.950 0.031 0.000 2.134 354 F HA -0.126 4.396 4.527 -0.009 0.000 0.299 354 F C 1.861 177.663 175.800 0.004 0.000 1.097 354 F CA 1.615 59.620 58.000 0.008 0.000 1.264 354 F CB -0.461 38.550 39.000 0.019 0.000 1.001 354 F HN 0.288 nan 8.300 nan 0.000 0.479 355 F N 0.970 120.888 119.950 -0.054 0.000 2.069 355 F HA -0.154 4.367 4.527 -0.009 0.000 0.298 355 F C 2.406 178.060 175.800 -0.244 0.000 1.113 355 F CA 1.772 59.681 58.000 -0.153 0.000 1.214 355 F CB -1.213 37.766 39.000 -0.035 0.000 0.978 355 F HN 0.020 nan 8.300 nan 0.000 0.474 356 A N 0.827 123.551 122.820 -0.161 0.000 1.869 356 A HA -0.319 3.995 4.320 -0.009 0.000 0.218 356 A C 2.195 179.520 177.584 -0.432 0.000 1.203 356 A CA 2.280 54.158 52.037 -0.265 0.000 0.638 356 A CB -1.300 17.648 19.000 -0.086 0.000 0.831 356 A HN 0.572 nan 8.150 nan 0.000 0.450 357 N N 0.188 118.659 118.700 -0.382 0.000 2.036 357 N HA -0.183 4.551 4.740 -0.009 0.000 0.195 357 N C 1.983 177.188 175.510 -0.509 0.000 1.037 357 N CA 1.848 54.658 53.050 -0.400 0.000 0.855 357 N CB -0.809 37.466 38.487 -0.353 0.000 1.033 357 N HN 0.504 nan 8.380 nan 0.000 0.423 358 A N 1.277 123.669 122.820 -0.713 0.000 1.903 358 A HA -0.174 4.141 4.320 -0.009 0.000 0.219 358 A C 2.234 179.484 177.584 -0.557 0.000 1.191 358 A CA 1.422 53.054 52.037 -0.674 0.000 0.638 358 A CB -0.893 17.635 19.000 -0.787 0.000 0.823 358 A HN 0.281 nan 8.150 nan 0.000 0.451 359 L N 0.078 120.876 121.223 -0.707 0.000 2.131 359 L HA -0.141 4.194 4.340 -0.009 0.000 0.210 359 L C 2.150 178.750 176.870 -0.450 0.000 1.092 359 L CA 2.275 56.744 54.840 -0.619 0.000 0.759 359 L CB -0.648 40.952 42.059 -0.766 0.000 0.903 359 L HN 0.547 nan 8.230 nan 0.000 0.435 360 E N -0.880 119.028 120.200 -0.486 0.000 2.046 360 E HA -0.164 4.181 4.350 -0.009 0.000 0.190 360 E C 1.938 178.475 176.600 -0.105 0.000 0.982 360 E CA 0.969 57.117 56.400 -0.420 0.000 0.800 360 E CB -0.132 29.268 29.700 -0.500 0.000 0.756 360 E HN 0.473 nan 8.360 nan 0.000 0.449 361 E N 0.859 120.968 120.200 -0.152 0.000 2.085 361 E HA -0.153 4.192 4.350 -0.009 0.000 0.194 361 E C 2.352 178.915 176.600 -0.061 0.000 0.994 361 E CA 0.744 57.097 56.400 -0.078 0.000 0.801 361 E CB -0.371 29.255 29.700 -0.123 0.000 0.743 361 E HN 0.098 nan 8.360 nan 0.000 0.453 362 V N 1.285 121.121 119.914 -0.130 0.000 2.343 362 V HA -0.228 3.887 4.120 -0.009 0.000 0.247 362 V C 2.412 178.472 176.094 -0.057 0.000 1.051 362 V CA 1.773 64.004 62.300 -0.115 0.000 1.036 362 V CB -0.512 31.197 31.823 -0.189 0.000 0.654 362 V HN 0.181 nan 8.190 nan 0.000 0.451 363 S N 0.030 115.717 115.700 -0.022 0.000 2.353 363 S HA -0.155 4.309 4.470 -0.009 0.000 0.222 363 S C 1.874 176.572 174.600 0.163 0.000 1.035 363 S CA 1.899 60.158 58.200 0.098 0.000 1.025 363 S CB -0.339 63.020 63.200 0.265 0.000 0.902 363 S HN 0.505 nan 8.310 nan 0.000 0.440 364 I N 1.368 122.038 120.570 0.167 0.000 2.179 364 I HA -0.196 3.968 4.170 -0.009 0.000 0.242 364 I C 2.554 178.742 176.117 0.118 0.000 1.088 364 I CA 1.315 62.704 61.300 0.147 0.000 1.357 364 I CB -0.476 37.608 38.000 0.139 0.000 1.051 364 I HN 0.315 nan 8.210 nan 0.000 0.409 365 E N 0.370 120.619 120.200 0.081 0.000 2.085 365 E HA -0.211 4.133 4.350 -0.009 0.000 0.194 365 E C 2.125 178.787 176.600 0.104 0.000 0.994 365 E CA 1.955 58.398 56.400 0.072 0.000 0.801 365 E CB -0.141 29.577 29.700 0.030 0.000 0.743 365 E HN 0.440 nan 8.360 nan 0.000 0.453 366 T N 0.973 115.583 114.554 0.094 0.000 2.720 366 T HA -0.151 4.194 4.350 -0.009 0.000 0.268 366 T C 1.885 176.770 174.700 0.308 0.000 1.037 366 T CA 0.996 63.178 62.100 0.136 0.000 1.144 366 T CB -0.133 68.754 68.868 0.032 0.000 0.864 366 T HN 0.133 nan 8.240 nan 0.000 0.444 367 I N 0.757 121.494 120.570 0.279 0.000 2.233 367 I HA -0.081 4.084 4.170 -0.009 0.000 0.243 367 I C 2.436 178.663 176.117 0.184 0.000 1.093 367 I CA 1.167 62.624 61.300 0.262 0.000 1.380 367 I CB -0.376 37.743 38.000 0.200 0.000 1.067 367 I HN 0.275 nan 8.210 nan 0.000 0.413 368 E N 1.092 121.381 120.200 0.149 0.000 2.401 368 E HA -0.160 4.185 4.350 -0.009 0.000 0.199 368 E C 1.840 178.516 176.600 0.125 0.000 1.023 368 E CA 0.917 57.385 56.400 0.113 0.000 0.859 368 E CB -0.089 29.669 29.700 0.096 0.000 0.780 368 E HN 0.496 nan 8.360 nan 0.000 0.523 369 A N 0.097 123.033 122.820 0.193 0.000 2.275 369 A HA 0.335 4.650 4.320 -0.009 0.000 0.212 369 A C 1.685 179.380 177.584 0.186 0.000 1.201 369 A CA 0.676 52.855 52.037 0.238 0.000 0.843 369 A CB 0.149 19.357 19.000 0.347 0.000 0.873 369 A HN 0.310 nan 8.150 nan 0.000 0.492 370 G N -1.975 106.888 108.800 0.106 0.000 2.179 370 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.220 370 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.220 370 G C -0.159 174.589 174.900 -0.254 0.000 0.990 370 G CA -0.098 44.932 45.100 -0.116 0.000 0.646 370 G HN 0.326 nan 8.290 nan 0.000 0.517 371 F N 1.875 121.909 119.950 0.140 0.000 2.385 371 F HA 0.818 5.339 4.527 -0.009 0.000 0.360 371 F C 0.781 176.754 175.800 0.289 0.000 1.122 371 F CA -0.415 57.713 58.000 0.212 0.000 1.090 371 F CB 1.230 40.365 39.000 0.225 0.000 1.150 371 F HN 0.310 nan 8.300 nan 0.000 0.472 372 M N 0.438 120.186 119.600 0.247 0.000 2.773 372 M HA 0.586 5.060 4.480 -0.009 0.000 0.270 372 M C -1.000 175.180 176.300 -0.200 0.000 1.238 372 M CA -0.939 54.306 55.300 -0.091 0.000 0.832 372 M CB 2.108 34.676 32.600 -0.052 0.000 1.672 372 M HN 0.372 nan 8.290 nan 0.000 0.480 373 T N -1.558 112.715 114.554 -0.467 0.000 2.849 373 T HA 0.317 4.662 4.350 -0.009 0.000 0.284 373 T C 0.788 175.334 174.700 -0.256 0.000 1.004 373 T CA -0.493 61.426 62.100 -0.303 0.000 1.021 373 T CB 1.843 70.481 68.868 -0.382 0.000 1.013 373 T HN 0.926 nan 8.240 nan 0.000 0.527 374 K N 0.917 121.046 120.400 -0.451 0.000 2.059 374 K HA -0.260 4.054 4.320 -0.009 0.000 0.212 374 K C 2.058 178.456 176.600 -0.336 0.000 1.050 374 K CA 2.345 58.214 56.287 -0.697 0.000 0.927 374 K CB -0.455 31.457 32.500 -0.979 0.000 0.714 374 K HN 0.861 nan 8.250 nan 0.000 0.447 375 D N 0.479 120.736 120.400 -0.237 0.000 2.158 375 D HA -0.244 4.391 4.640 -0.009 0.000 0.197 375 D C 1.986 178.195 176.300 -0.152 0.000 0.995 375 D CA 1.379 55.280 54.000 -0.166 0.000 0.846 375 D CB -0.378 40.334 40.800 -0.146 0.000 0.941 375 D HN 0.356 nan 8.370 nan 0.000 0.456 376 L N 0.561 121.690 121.223 -0.156 0.000 2.095 376 L HA 0.023 4.358 4.340 -0.009 0.000 0.204 376 L C 3.039 179.857 176.870 -0.087 0.000 1.080 376 L CA 0.859 55.627 54.840 -0.120 0.000 0.759 376 L CB -0.455 41.534 42.059 -0.116 0.000 0.914 376 L HN 0.041 nan 8.230 nan 0.000 0.439 377 A N 0.341 123.113 122.820 -0.080 0.000 1.940 377 A HA -0.220 4.094 4.320 -0.009 0.000 0.219 377 A C 2.442 180.005 177.584 -0.036 0.000 1.176 377 A CA 1.864 53.884 52.037 -0.028 0.000 0.631 377 A CB -0.639 18.383 19.000 0.037 0.000 0.814 377 A HN 0.413 nan 8.150 nan 0.000 0.446 378 A N -1.520 121.257 122.820 -0.072 0.000 2.066 378 A HA -0.058 4.257 4.320 -0.009 0.000 0.218 378 A C 2.104 179.653 177.584 -0.059 0.000 1.157 378 A CA 1.400 53.401 52.037 -0.061 0.000 0.670 378 A CB -0.994 17.957 19.000 -0.082 0.000 0.804 378 A HN 0.604 nan 8.150 nan 0.000 0.453 379 C N -0.917 118.337 119.300 -0.077 0.000 2.468 379 C HA 0.126 4.581 4.460 -0.009 0.000 0.277 379 C C 2.355 177.320 174.990 -0.042 0.000 1.400 379 C CA 0.502 59.467 59.018 -0.087 0.000 1.770 379 C CB -1.119 26.546 27.740 -0.125 0.000 1.905 379 C HN 0.631 nan 8.230 nan 0.000 0.519 380 I N 0.126 120.678 120.570 -0.029 0.000 2.703 380 I HA -0.038 4.127 4.170 -0.009 0.000 0.259 380 I C 2.164 178.280 176.117 -0.002 0.000 1.151 380 I CA 1.349 62.644 61.300 -0.009 0.000 1.470 380 I CB -0.155 37.841 38.000 -0.007 0.000 1.112 380 I HN 0.284 nan 8.210 nan 0.000 0.437 381 K N 0.172 120.569 120.400 -0.004 0.000 2.464 381 K HA 0.335 4.649 4.320 -0.009 0.000 0.206 381 K C 0.269 176.870 176.600 0.002 0.000 1.186 381 K CA 0.343 56.632 56.287 0.003 0.000 0.990 381 K CB 1.388 33.893 32.500 0.009 0.000 1.003 381 K HN 0.255 nan 8.250 nan 0.000 0.562 382 G N 2.104 110.900 108.800 -0.005 0.000 3.019 382 G HA2 -0.185 3.769 3.960 -0.009 0.000 0.686 382 G HA3 -0.185 3.769 3.960 -0.009 0.000 0.686 382 G C 0.277 175.174 174.900 -0.006 0.000 1.056 382 G CA -0.839 44.258 45.100 -0.005 0.000 0.774 382 G HN -0.051 nan 8.290 nan 0.000 0.583 383 L N 2.567 123.782 121.223 -0.013 0.000 2.040 383 L HA -0.188 4.146 4.340 -0.009 0.000 0.228 383 L C 0.925 177.796 176.870 0.002 0.000 1.092 383 L CA 3.358 58.191 54.840 -0.012 0.000 0.805 383 L CB -2.317 39.733 42.059 -0.014 0.000 0.905 383 L HN 0.577 nan 8.230 nan 0.000 0.443 384 P HA -0.133 nan 4.420 nan 0.000 0.216 384 P C 1.123 178.431 177.300 0.013 0.000 1.153 384 P CA 1.399 64.504 63.100 0.009 0.000 0.858 384 P CB -0.071 31.633 31.700 0.007 0.000 0.789 385 N N -1.204 117.504 118.700 0.013 0.000 2.353 385 N HA 0.021 4.756 4.740 -0.009 0.000 0.185 385 N C 0.064 175.590 175.510 0.026 0.000 1.098 385 N CA 0.231 53.291 53.050 0.016 0.000 0.872 385 N CB 0.070 38.564 38.487 0.011 0.000 0.970 385 N HN 0.062 nan 8.380 nan 0.000 0.467 386 V N 2.303 122.239 119.914 0.036 0.000 2.572 386 V HA 0.015 4.129 4.120 -0.009 0.000 0.291 386 V C 0.449 176.602 176.094 0.097 0.000 1.039 386 V CA 0.173 62.514 62.300 0.069 0.000 1.055 386 V CB 0.737 32.601 31.823 0.068 0.000 0.969 386 V HN 0.154 nan 8.190 nan 0.000 0.482 387 Q N 2.750 122.608 119.800 0.098 0.000 2.297 387 Q HA 0.441 4.776 4.340 -0.009 0.000 0.269 387 Q C 0.851 176.869 176.000 0.031 0.000 1.051 387 Q CA -1.001 54.838 55.803 0.059 0.000 0.869 387 Q CB 1.581 30.323 28.738 0.008 0.000 1.346 387 Q HN 0.505 nan 8.270 nan 0.000 0.457 388 R N 0.824 121.267 120.500 -0.095 0.000 2.096 388 R HA -0.126 4.208 4.340 -0.009 0.000 0.235 388 R C 1.782 177.786 176.300 -0.492 0.000 1.127 388 R CA 2.325 58.159 56.100 -0.444 0.000 0.968 388 R CB -0.619 29.513 30.300 -0.281 0.000 0.861 388 R HN 0.721 nan 8.270 nan 0.000 0.440 389 S N -0.454 115.111 115.700 -0.224 0.000 2.500 389 S HA -0.073 4.391 4.470 -0.009 0.000 0.239 389 S C 1.016 175.533 174.600 -0.137 0.000 0.989 389 S CA 1.126 59.229 58.200 -0.162 0.000 0.951 389 S CB -0.150 62.996 63.200 -0.090 0.000 0.759 389 S HN 0.291 nan 8.310 nan 0.000 0.523 390 D N 0.508 120.845 120.400 -0.105 0.000 2.347 390 D HA 0.191 4.826 4.640 -0.009 0.000 0.213 390 D C 0.368 176.723 176.300 0.090 0.000 0.985 390 D CA 0.539 54.545 54.000 0.010 0.000 0.879 390 D CB 0.169 41.031 40.800 0.103 0.000 0.919 390 D HN 0.782 nan 8.370 nan 0.000 0.526 391 Y N -2.033 118.253 120.300 -0.024 0.000 2.728 391 Y HA 0.574 5.119 4.550 -0.009 0.000 0.330 391 Y C -1.444 174.479 175.900 0.038 0.000 1.234 391 Y CA -1.433 56.660 58.100 -0.011 0.000 1.070 391 Y CB 0.776 39.219 38.460 -0.028 0.000 1.300 391 Y HN -0.367 nan 8.280 nan 0.000 0.467 392 L N 2.352 123.775 121.223 0.332 0.000 2.333 392 L HA 0.489 4.823 4.340 -0.009 0.000 0.269 392 L C -0.169 176.923 176.870 0.370 0.000 1.010 392 L CA -1.123 53.888 54.840 0.286 0.000 0.818 392 L CB 2.072 44.341 42.059 0.350 0.000 1.306 392 L HN 0.945 nan 8.230 nan 0.000 0.430 393 N N -0.790 118.096 118.700 0.311 0.000 2.327 393 N HA 0.126 4.860 4.740 -0.009 0.000 0.257 393 N C 0.347 176.025 175.510 0.280 0.000 1.281 393 N CA -0.528 52.709 53.050 0.312 0.000 0.942 393 N CB 0.796 39.468 38.487 0.309 0.000 1.199 393 N HN 0.490 nan 8.380 nan 0.000 0.532 394 T N 0.137 114.821 114.554 0.217 0.000 2.635 394 T HA -0.160 4.185 4.350 -0.009 0.000 0.267 394 T C 1.371 176.072 174.700 0.003 0.000 1.040 394 T CA 1.688 63.817 62.100 0.048 0.000 1.156 394 T CB -0.514 68.263 68.868 -0.153 0.000 0.863 394 T HN 0.444 nan 8.240 nan 0.000 0.430 395 F N 1.393 121.460 119.950 0.195 0.000 2.206 395 F HA 0.072 4.594 4.527 -0.009 0.000 0.298 395 F C 2.480 178.370 175.800 0.149 0.000 1.090 395 F CA 0.623 58.718 58.000 0.158 0.000 1.323 395 F CB -0.593 38.489 39.000 0.136 0.000 1.028 395 F HN 0.218 nan 8.300 nan 0.000 0.492 396 E N -0.284 120.127 120.200 0.352 0.000 2.110 396 E HA -0.218 4.127 4.350 -0.009 0.000 0.193 396 E C 1.980 178.735 176.600 0.258 0.000 0.988 396 E CA 1.282 57.840 56.400 0.263 0.000 0.804 396 E CB -0.408 29.443 29.700 0.252 0.000 0.745 396 E HN 0.358 nan 8.360 nan 0.000 0.458 397 F N 1.328 121.359 119.950 0.135 0.000 2.075 397 F HA -0.203 4.318 4.527 -0.009 0.000 0.297 397 F C 2.180 178.015 175.800 0.058 0.000 1.113 397 F CA 1.271 59.335 58.000 0.106 0.000 1.218 397 F CB -0.122 38.939 39.000 0.101 0.000 0.984 397 F HN -0.060 nan 8.300 nan 0.000 0.472 398 M N 0.318 119.942 119.600 0.041 0.000 2.082 398 M HA -0.258 4.217 4.480 -0.009 0.000 0.258 398 M C 1.878 178.115 176.300 -0.105 0.000 1.069 398 M CA 1.707 56.953 55.300 -0.089 0.000 1.102 398 M CB -1.451 31.139 32.600 -0.016 0.000 1.336 398 M HN 0.138 nan 8.290 nan 0.000 0.404 399 D N -0.045 120.351 120.400 -0.007 0.000 2.123 399 D HA -0.166 4.468 4.640 -0.009 0.000 0.196 399 D C 1.992 178.241 176.300 -0.085 0.000 0.992 399 D CA 1.252 55.246 54.000 -0.010 0.000 0.833 399 D CB -0.190 40.642 40.800 0.053 0.000 0.954 399 D HN 0.204 nan 8.370 nan 0.000 0.455 400 K N 0.693 121.013 120.400 -0.133 0.000 2.057 400 K HA -0.030 4.285 4.320 -0.009 0.000 0.206 400 K C 2.186 178.615 176.600 -0.285 0.000 1.050 400 K CA 0.696 56.849 56.287 -0.222 0.000 0.935 400 K CB -0.446 31.914 32.500 -0.233 0.000 0.715 400 K HN 0.101 nan 8.250 nan 0.000 0.439 401 L N -0.458 120.537 121.223 -0.380 0.000 1.989 401 L HA -0.116 4.219 4.340 -0.009 0.000 0.211 401 L C 2.474 179.218 176.870 -0.211 0.000 1.071 401 L CA 1.634 56.267 54.840 -0.344 0.000 0.749 401 L CB -1.104 40.703 42.059 -0.421 0.000 0.890 401 L HN 0.458 nan 8.230 nan 0.000 0.431 402 G N -0.504 108.203 108.800 -0.156 0.000 2.469 402 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.220 402 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.220 402 G C 1.425 176.298 174.900 -0.045 0.000 1.136 402 G CA 0.789 45.849 45.100 -0.066 0.000 0.759 402 G HN 0.445 nan 8.290 nan 0.000 0.562 403 E N 0.465 120.618 120.200 -0.078 0.000 2.028 403 E HA -0.111 4.234 4.350 -0.009 0.000 0.191 403 E C 2.413 178.964 176.600 -0.081 0.000 0.988 403 E CA 1.030 57.390 56.400 -0.066 0.000 0.799 403 E CB -0.232 29.413 29.700 -0.091 0.000 0.755 403 E HN 0.547 nan 8.360 nan 0.000 0.447 404 N N 0.657 119.279 118.700 -0.130 0.000 2.223 404 N HA -0.150 4.585 4.740 -0.009 0.000 0.185 404 N C 1.841 177.279 175.510 -0.119 0.000 1.016 404 N CA 0.281 53.254 53.050 -0.129 0.000 0.863 404 N CB -0.006 38.383 38.487 -0.162 0.000 0.983 404 N HN 0.012 nan 8.380 nan 0.000 0.429 405 L N 1.871 123.012 121.223 -0.136 0.000 2.027 405 L HA -0.113 4.222 4.340 -0.009 0.000 0.206 405 L C 2.129 178.918 176.870 -0.134 0.000 1.074 405 L CA 1.737 56.469 54.840 -0.181 0.000 0.745 405 L CB -0.451 41.478 42.059 -0.216 0.000 0.898 405 L HN -0.013 nan 8.230 nan 0.000 0.433 406 K N -0.591 119.789 120.400 -0.034 0.000 2.032 406 K HA -0.196 4.119 4.320 -0.009 0.000 0.209 406 K C 2.010 178.622 176.600 0.020 0.000 1.048 406 K CA 1.789 58.110 56.287 0.056 0.000 0.927 406 K CB -0.096 32.461 32.500 0.096 0.000 0.712 406 K HN 0.301 nan 8.250 nan 0.000 0.441 407 I N 1.555 122.118 120.570 -0.012 0.000 2.179 407 I HA -0.244 3.921 4.170 -0.009 0.000 0.242 407 I C 2.358 178.471 176.117 -0.007 0.000 1.088 407 I CA 1.347 62.642 61.300 -0.009 0.000 1.357 407 I CB -1.110 36.874 38.000 -0.026 0.000 1.051 407 I HN 0.199 nan 8.210 nan 0.000 0.409 408 K N 1.714 122.093 120.400 -0.034 0.000 2.020 408 K HA -0.144 4.170 4.320 -0.009 0.000 0.212 408 K C 2.100 178.716 176.600 0.027 0.000 1.050 408 K CA 1.636 57.908 56.287 -0.026 0.000 0.929 408 K CB -0.650 31.794 32.500 -0.094 0.000 0.714 408 K HN 0.260 nan 8.250 nan 0.000 0.443 409 L N -0.101 121.126 121.223 0.007 0.000 2.131 409 L HA -0.110 4.224 4.340 -0.009 0.000 0.210 409 L C 2.445 179.367 176.870 0.088 0.000 1.092 409 L CA 1.090 55.977 54.840 0.078 0.000 0.759 409 L CB -0.589 41.485 42.059 0.024 0.000 0.903 409 L HN 0.323 nan 8.230 nan 0.000 0.435 410 A N -0.225 122.632 122.820 0.062 0.000 1.873 410 A HA -0.211 4.104 4.320 -0.009 0.000 0.215 410 A C 2.201 179.809 177.584 0.039 0.000 1.186 410 A CA 1.209 53.277 52.037 0.052 0.000 0.616 410 A CB -0.391 18.634 19.000 0.042 0.000 0.823 410 A HN 0.450 nan 8.150 nan 0.000 0.442 411 Q N -0.503 119.320 119.800 0.039 0.000 2.226 411 Q HA -0.061 4.273 4.340 -0.009 0.000 0.204 411 Q C 2.174 178.195 176.000 0.035 0.000 0.975 411 Q CA 1.177 57.000 55.803 0.033 0.000 0.866 411 Q CB -0.365 28.393 28.738 0.033 0.000 0.915 411 Q HN 0.677 nan 8.270 nan 0.000 0.440 412 A N 0.963 123.820 122.820 0.061 0.000 2.119 412 A HA -0.124 4.190 4.320 -0.009 0.000 0.217 412 A C 1.931 179.472 177.584 -0.071 0.000 1.153 412 A CA 0.988 53.034 52.037 0.016 0.000 0.692 412 A CB -0.159 18.909 19.000 0.114 0.000 0.799 412 A HN 0.041 nan 8.150 nan 0.000 0.458 413 K N -0.548 119.837 120.400 -0.025 0.000 2.281 413 K HA -0.043 4.272 4.320 -0.009 0.000 0.203 413 K C 0.403 176.976 176.600 -0.045 0.000 1.046 413 K CA 0.581 56.847 56.287 -0.034 0.000 0.938 413 K CB -0.646 31.852 32.500 -0.003 0.000 0.737 413 K HN 0.430 nan 8.250 nan 0.000 0.458 414 L N 0.000 121.201 121.223 -0.036 0.000 2.949 414 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 414 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 414 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502