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 1ruo_1_A DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRFTVGRILK MLEDQNLISA HGKTIVVY 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.363 177.300 0.106 0.000 1.155 9 P CA 0.000 63.120 63.100 0.033 0.000 0.800 9 P CB 0.000 31.722 31.700 0.037 0.000 0.726 10 T N 0.149 114.761 114.554 0.096 0.000 2.635 10 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 10 T C 1.620 176.482 174.700 0.269 0.000 1.040 10 T CA 2.043 64.294 62.100 0.253 0.000 1.156 10 T CB -0.690 68.267 68.868 0.150 0.000 0.863 10 T HN 0.591 nan 8.240 nan 0.000 0.430 11 L N 0.946 122.249 121.223 0.133 0.000 2.549 11 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 11 L C 2.161 179.072 176.870 0.069 0.000 1.162 11 L CA 1.221 56.107 54.840 0.078 0.000 0.834 11 L CB -0.795 41.335 42.059 0.117 0.000 0.947 11 L HN 0.317 nan 8.230 nan 0.000 0.452 12 E N -0.988 119.285 120.200 0.123 0.000 2.434 12 E HA -0.080 4.270 4.350 -0.000 0.000 0.207 12 E C 1.688 178.383 176.600 0.158 0.000 0.929 12 E CA 0.109 56.570 56.400 0.102 0.000 1.001 12 E CB -0.562 29.191 29.700 0.089 0.000 1.016 12 E HN 0.608 nan 8.360 nan 0.000 0.502 13 W N 2.466 123.772 121.300 0.010 0.000 2.381 13 W HA -0.085 4.575 4.660 -0.000 0.000 0.323 13 W C 2.128 178.589 176.519 -0.095 0.000 1.194 13 W CA 1.769 59.104 57.345 -0.016 0.000 1.296 13 W CB -0.890 28.552 29.460 -0.030 0.000 1.175 13 W HN 0.030 nan 8.180 nan 0.000 0.465 14 F N 0.850 120.507 119.950 -0.489 0.000 2.161 14 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 14 F C 2.089 177.588 175.800 -0.501 0.000 1.089 14 F CA 1.877 59.347 58.000 -0.883 0.000 1.282 14 F CB -0.673 38.141 39.000 -0.309 0.000 1.010 14 F HN 0.004 nan 8.300 nan 0.000 0.485 15 L N 0.477 121.771 121.223 0.118 0.000 2.081 15 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 15 L C 2.394 179.157 176.870 -0.178 0.000 1.080 15 L CA 2.105 56.891 54.840 -0.090 0.000 0.754 15 L CB -1.201 40.812 42.059 -0.076 0.000 0.893 15 L HN 0.309 nan 8.230 nan 0.000 0.433 16 S N -0.996 114.633 115.700 -0.118 0.000 2.351 16 S HA -0.233 4.237 4.470 -0.000 0.000 0.220 16 S C 1.665 176.179 174.600 -0.143 0.000 1.035 16 S CA 1.337 59.491 58.200 -0.076 0.000 1.031 16 S CB -0.671 62.566 63.200 0.061 0.000 0.928 16 S HN 0.608 nan 8.310 nan 0.000 0.433 17 H N -0.686 118.141 119.070 -0.404 0.000 2.457 17 H HA -0.032 4.524 4.556 -0.000 0.000 0.297 17 H C 1.353 176.388 175.328 -0.488 0.000 1.092 17 H CA 0.281 56.068 56.048 -0.435 0.000 1.309 17 H CB -0.181 29.273 29.762 -0.514 0.000 1.382 17 H HN 0.318 nan 8.280 nan 0.000 0.535 18 C N 0.341 119.371 119.300 -0.451 0.000 2.769 18 C HA 0.067 4.526 4.460 -0.000 0.000 0.296 18 C C 0.514 175.145 174.990 -0.598 0.000 1.538 18 C CA 0.015 58.739 59.018 -0.490 0.000 2.178 18 C CB 0.009 27.413 27.740 -0.559 0.000 2.077 18 C HN 0.540 nan 8.230 nan 0.000 0.648 19 H N 0.164 119.053 119.070 -0.302 0.000 3.108 19 H HA 0.358 4.914 4.556 -0.000 0.000 0.301 19 H C -0.050 175.042 175.328 -0.394 0.000 1.139 19 H CA -0.260 55.621 56.048 -0.278 0.000 1.552 19 H CB 0.698 30.315 29.762 -0.242 0.000 1.663 19 H HN 0.575 nan 8.280 nan 0.000 0.517 20 I N 4.076 124.553 120.570 -0.154 0.000 2.828 20 I HA -0.047 4.123 4.170 -0.000 0.000 0.292 20 I C -0.551 175.629 176.117 0.105 0.000 1.206 20 I CA 0.886 62.142 61.300 -0.074 0.000 1.420 20 I CB -0.206 37.781 38.000 -0.023 0.000 1.368 20 I HN 0.697 nan 8.210 nan 0.000 0.556 21 H N 6.281 125.401 119.070 0.083 0.000 2.717 21 H HA 0.414 4.970 4.556 -0.000 0.000 0.366 21 H C -0.866 174.590 175.328 0.212 0.000 1.132 21 H CA -1.315 54.839 56.048 0.175 0.000 1.180 21 H CB 1.715 31.682 29.762 0.341 0.000 1.678 21 H HN 0.434 nan 8.280 nan 0.000 0.537 22 K N 2.029 122.640 120.400 0.353 0.000 2.110 22 K HA 0.302 4.622 4.320 -0.000 0.000 0.263 22 K C -1.483 175.408 176.600 0.485 0.000 0.975 22 K CA -0.477 55.986 56.287 0.295 0.000 0.895 22 K CB 1.090 33.684 32.500 0.157 0.000 1.060 22 K HN 0.489 nan 8.250 nan 0.000 0.448 23 Y N 2.360 122.696 120.300 0.060 0.000 2.421 23 Y HA 0.306 4.856 4.550 -0.000 0.000 0.339 23 Y C -1.934 173.982 175.900 0.027 0.000 0.996 23 Y CA -2.474 55.654 58.100 0.047 0.000 1.046 23 Y CB 1.921 40.417 38.460 0.061 0.000 1.226 23 Y HN 0.485 nan 8.280 nan 0.000 0.445 24 P HA 0.138 nan 4.420 nan 0.000 0.297 24 P C -0.436 176.903 177.300 0.065 0.000 1.303 24 P CA -0.490 62.656 63.100 0.076 0.000 0.753 24 P CB 0.839 32.561 31.700 0.036 0.000 1.281 25 S N 0.009 115.730 115.700 0.035 0.000 3.900 25 S HA 0.137 4.607 4.470 -0.000 0.000 0.248 25 S C 0.449 175.055 174.600 0.010 0.000 1.310 25 S CA 0.141 58.352 58.200 0.018 0.000 0.915 25 S CB -1.088 62.117 63.200 0.008 0.000 1.588 25 S HN 0.462 nan 8.310 nan 0.000 0.472 26 K N -0.300 120.111 120.400 0.017 0.000 2.778 26 K HA -0.087 4.232 4.320 -0.000 0.000 0.159 26 K C -0.303 176.317 176.600 0.032 0.000 1.232 26 K CA 0.160 56.452 56.287 0.008 0.000 0.707 26 K CB -1.061 31.436 32.500 -0.004 0.000 2.591 26 K HN 0.549 nan 8.250 nan 0.000 0.686 27 S N 0.961 116.703 115.700 0.070 0.000 2.549 27 S HA 0.066 4.536 4.470 -0.000 0.000 0.286 27 S C 0.450 175.116 174.600 0.111 0.000 1.314 27 S CA -0.103 58.151 58.200 0.090 0.000 1.062 27 S CB 1.065 64.333 63.200 0.115 0.000 0.865 27 S HN 0.120 nan 8.310 nan 0.000 0.498 28 T N 5.332 119.940 114.554 0.088 0.000 3.842 28 T HA 0.074 4.424 4.350 -0.000 0.000 0.267 28 T C 1.480 176.181 174.700 0.001 0.000 1.173 28 T CA -0.360 61.743 62.100 0.006 0.000 1.142 28 T CB -0.434 68.441 68.868 0.011 0.000 1.191 28 T HN 0.455 nan 8.240 nan 0.000 0.895 29 L N 2.450 123.738 121.223 0.108 0.000 2.082 29 L HA -0.130 4.210 4.340 -0.000 0.000 0.223 29 L C 1.137 178.057 176.870 0.085 0.000 1.086 29 L CA 1.770 56.733 54.840 0.205 0.000 0.793 29 L CB -0.111 41.959 42.059 0.019 0.000 0.896 29 L HN 0.086 nan 8.230 nan 0.000 0.441 30 I N -2.284 118.214 120.570 -0.120 0.000 3.191 30 I HA 0.209 4.379 4.170 -0.000 0.000 0.313 30 I C -0.570 175.373 176.117 -0.290 0.000 1.193 30 I CA -0.849 60.367 61.300 -0.140 0.000 0.968 30 I CB 1.588 39.422 38.000 -0.277 0.000 1.262 30 I HN -0.576 nan 8.210 nan 0.000 0.456 31 H N 0.975 119.926 119.070 -0.198 0.000 2.856 31 H HA 0.278 4.833 4.556 -0.000 0.000 0.355 31 H C -0.780 174.169 175.328 -0.632 0.000 1.079 31 H CA -0.519 55.237 56.048 -0.486 0.000 1.240 31 H CB 1.867 31.413 29.762 -0.360 0.000 1.701 31 H HN 0.446 nan 8.280 nan 0.000 0.527 32 Q N 1.190 120.374 119.800 -1.027 0.000 2.722 32 Q HA 0.179 4.519 4.340 -0.000 0.000 0.214 32 Q C 0.957 176.631 176.000 -0.543 0.000 1.109 32 Q CA 1.200 56.559 55.803 -0.741 0.000 1.066 32 Q CB 0.230 28.390 28.738 -0.963 0.000 1.290 32 Q HN 0.980 nan 8.270 nan 0.000 0.620 33 G N 0.347 108.958 108.800 -0.314 0.000 2.507 33 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.240 33 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.240 33 G C 0.537 175.358 174.900 -0.130 0.000 1.119 33 G CA 0.598 45.584 45.100 -0.191 0.000 0.664 33 G HN 0.691 nan 8.290 nan 0.000 0.516 34 E N 0.469 120.581 120.200 -0.146 0.000 3.976 34 E HA 0.479 4.829 4.350 -0.000 0.000 0.377 34 E C -0.135 176.426 176.600 -0.064 0.000 1.526 34 E CA 0.066 56.406 56.400 -0.100 0.000 2.100 34 E CB 0.169 29.809 29.700 -0.099 0.000 1.275 34 E HN 0.133 nan 8.360 nan 0.000 0.764 35 K N -0.454 119.915 120.400 -0.052 0.000 2.463 35 K HA 0.332 4.652 4.320 -0.000 0.000 0.255 35 K C -1.223 175.345 176.600 -0.054 0.000 0.942 35 K CA -0.260 56.004 56.287 -0.039 0.000 0.814 35 K CB 2.001 34.480 32.500 -0.035 0.000 1.122 35 K HN 0.457 nan 8.250 nan 0.000 0.425 36 A N 3.845 126.645 122.820 -0.034 0.000 2.888 36 A HA -0.034 4.285 4.320 -0.000 0.000 0.290 36 A C 0.176 177.565 177.584 -0.325 0.000 1.736 36 A CA 0.453 52.447 52.037 -0.072 0.000 1.244 36 A CB -0.562 18.520 19.000 0.136 0.000 0.973 36 A HN 0.776 nan 8.150 nan 0.000 0.595 37 E N 1.215 121.181 120.200 -0.390 0.000 2.062 37 E HA 0.134 4.483 4.350 -0.000 0.000 0.196 37 E C 0.552 176.695 176.600 -0.763 0.000 0.949 37 E CA 0.779 56.901 56.400 -0.463 0.000 0.889 37 E CB -0.471 29.113 29.700 -0.193 0.000 0.928 37 E HN 0.384 nan 8.360 nan 0.000 0.476 38 T N 1.549 115.863 114.554 -0.401 0.000 2.918 38 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 38 T C -0.474 174.200 174.700 -0.043 0.000 1.001 38 T CA -0.639 61.268 62.100 -0.322 0.000 1.041 38 T CB 0.748 69.349 68.868 -0.445 0.000 1.028 38 T HN 0.069 nan 8.240 nan 0.000 0.511 39 L N 3.184 124.459 121.223 0.087 0.000 2.319 39 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 39 L C -1.521 175.474 176.870 0.208 0.000 1.005 39 L CA -0.728 54.322 54.840 0.350 0.000 0.828 39 L CB 0.575 42.734 42.059 0.167 0.000 1.227 39 L HN 0.633 nan 8.230 nan 0.000 0.415 40 Y N 4.308 124.686 120.300 0.130 0.000 2.488 40 Y HA 0.486 5.036 4.550 -0.000 0.000 0.325 40 Y C -0.632 175.305 175.900 0.061 0.000 1.204 40 Y CA -1.009 57.123 58.100 0.054 0.000 1.229 40 Y CB 1.154 39.604 38.460 -0.016 0.000 1.274 40 Y HN 0.448 nan 8.280 nan 0.000 0.493 41 Y N 1.819 122.087 120.300 -0.052 0.000 2.323 41 Y HA 0.413 4.963 4.550 -0.000 0.000 0.322 41 Y C -1.103 174.690 175.900 -0.177 0.000 1.133 41 Y CA -1.646 56.288 58.100 -0.278 0.000 1.093 41 Y CB 0.939 39.219 38.460 -0.300 0.000 1.203 41 Y HN 0.491 nan 8.280 nan 0.000 0.427 42 I N 7.698 128.229 120.570 -0.066 0.000 2.755 42 I HA -0.039 4.130 4.170 -0.000 0.000 0.303 42 I C 1.092 177.268 176.117 0.097 0.000 1.168 42 I CA 0.400 61.679 61.300 -0.035 0.000 1.588 42 I CB -0.331 37.594 38.000 -0.125 0.000 1.509 42 I HN 0.570 nan 8.210 nan 0.000 0.734 43 V N 5.085 125.080 119.914 0.136 0.000 2.809 43 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 43 V C 1.098 177.234 176.094 0.070 0.000 1.080 43 V CA 1.453 63.829 62.300 0.128 0.000 1.102 43 V CB -0.420 31.430 31.823 0.045 0.000 0.705 43 V HN 0.697 nan 8.190 nan 0.000 0.475 44 K N -1.075 119.347 120.400 0.037 0.000 2.562 44 K HA 0.518 4.838 4.320 -0.000 0.000 0.267 44 K C -0.258 176.346 176.600 0.007 0.000 0.938 44 K CA 0.492 56.793 56.287 0.024 0.000 0.840 44 K CB 1.873 34.389 32.500 0.027 0.000 1.390 44 K HN 0.306 nan 8.250 nan 0.000 0.428 45 G N 1.356 110.159 108.800 0.004 0.000 2.512 45 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.210 45 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.210 45 G C -1.153 173.737 174.900 -0.016 0.000 1.295 45 G CA -0.102 44.995 45.100 -0.005 0.000 0.934 45 G HN 0.855 nan 8.290 nan 0.000 0.554 46 S N -2.404 113.279 115.700 -0.028 0.000 2.776 46 S HA 0.904 5.374 4.470 -0.000 0.000 0.292 46 S C -0.826 173.732 174.600 -0.071 0.000 1.187 46 S CA -0.089 58.091 58.200 -0.033 0.000 0.834 46 S CB 2.040 65.236 63.200 -0.008 0.000 1.199 46 S HN 1.782 nan 8.310 nan 0.000 0.514 47 V N -0.365 119.490 119.914 -0.097 0.000 3.282 47 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 47 V C -1.645 174.326 176.094 -0.205 0.000 1.451 47 V CA -0.524 61.700 62.300 -0.127 0.000 1.062 47 V CB 2.200 33.970 31.823 -0.089 0.000 1.128 47 V HN 1.260 nan 8.190 nan 0.000 0.456 48 A N 1.641 124.346 122.820 -0.190 0.000 2.943 48 A HA 0.655 4.975 4.320 -0.000 0.000 0.327 48 A C -0.816 176.722 177.584 -0.076 0.000 1.141 48 A CA -0.329 51.577 52.037 -0.219 0.000 0.773 48 A CB 0.816 19.612 19.000 -0.340 0.000 1.143 48 A HN 0.833 nan 8.150 nan 0.000 0.463 49 V N 3.217 123.126 119.914 -0.008 0.000 2.452 49 V HA 0.170 4.290 4.120 -0.000 0.000 0.286 49 V C -0.050 176.070 176.094 0.042 0.000 0.995 49 V CA 0.827 63.146 62.300 0.032 0.000 1.116 49 V CB -0.596 31.258 31.823 0.051 0.000 0.954 49 V HN 0.736 nan 8.190 nan 0.000 0.473 50 L N 5.622 126.872 121.223 0.045 0.000 2.410 50 L HA 0.823 5.163 4.340 -0.000 0.000 0.270 50 L C -0.334 176.576 176.870 0.065 0.000 0.983 50 L CA -0.652 54.197 54.840 0.015 0.000 0.822 50 L CB 1.448 43.465 42.059 -0.070 0.000 1.285 50 L HN 0.504 nan 8.230 nan 0.000 0.409 51 I N -0.637 119.971 120.570 0.064 0.000 3.502 51 I HA 0.768 4.938 4.170 -0.000 0.000 0.302 51 I C -0.176 175.910 176.117 -0.052 0.000 1.170 51 I CA -0.914 60.470 61.300 0.139 0.000 0.953 51 I CB 0.957 39.038 38.000 0.134 0.000 1.475 51 I HN 0.551 nan 8.210 nan 0.000 0.657 52 K N 0.822 121.217 120.400 -0.009 0.000 2.422 52 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 52 K C -1.375 175.213 176.600 -0.021 0.000 0.933 52 K CA -0.550 55.650 56.287 -0.144 0.000 0.798 52 K CB 1.614 33.899 32.500 -0.359 0.000 1.238 52 K HN 0.761 nan 8.250 nan 0.000 0.428 53 D N 1.513 121.883 120.400 -0.051 0.000 2.362 53 D HA 0.005 4.645 4.640 -0.000 0.000 0.242 53 D C 0.469 176.769 176.300 -0.000 0.000 1.132 53 D CA 0.177 54.165 54.000 -0.020 0.000 0.907 53 D CB 0.951 41.729 40.800 -0.035 0.000 1.195 53 D HN 0.488 nan 8.370 nan 0.000 0.429 54 E N 0.500 120.708 120.200 0.012 0.000 2.246 54 E HA -0.235 4.114 4.350 -0.000 0.000 0.232 54 E C 0.170 176.786 176.600 0.026 0.000 1.087 54 E CA 2.063 58.477 56.400 0.023 0.000 0.964 54 E CB -0.162 29.548 29.700 0.016 0.000 0.827 54 E HN 0.563 nan 8.360 nan 0.000 0.476 55 E N -1.516 118.690 120.200 0.010 0.000 2.294 55 E HA 0.486 4.836 4.350 -0.000 0.000 0.272 55 E C 0.001 176.591 176.600 -0.016 0.000 0.896 55 E CA 0.181 56.586 56.400 0.007 0.000 0.802 55 E CB 1.017 30.726 29.700 0.015 0.000 1.267 55 E HN 0.177 nan 8.360 nan 0.000 0.406 56 G N 4.393 113.168 108.800 -0.041 0.000 2.460 56 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.208 56 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.208 56 G C -0.643 174.196 174.900 -0.101 0.000 1.185 56 G CA -0.340 44.722 45.100 -0.065 0.000 1.262 56 G HN 0.614 nan 8.290 nan 0.000 0.522 57 K N 2.203 122.552 120.400 -0.084 0.000 2.489 57 K HA 0.370 4.690 4.320 -0.000 0.000 0.278 57 K C 0.345 176.873 176.600 -0.119 0.000 1.000 57 K CA 0.576 56.803 56.287 -0.099 0.000 1.012 57 K CB 0.136 32.591 32.500 -0.074 0.000 0.903 57 K HN 0.513 nan 8.250 nan 0.000 0.485 58 E N 3.232 123.347 120.200 -0.141 0.000 2.318 58 E HA 0.246 4.596 4.350 -0.000 0.000 0.265 58 E C -0.530 176.015 176.600 -0.091 0.000 1.069 58 E CA -0.504 55.804 56.400 -0.153 0.000 0.893 58 E CB 1.239 30.824 29.700 -0.190 0.000 1.076 58 E HN 0.450 nan 8.360 nan 0.000 0.414 59 M N 2.615 122.175 119.600 -0.066 0.000 2.124 59 M HA 0.353 4.832 4.480 -0.000 0.000 0.280 59 M C -1.637 174.659 176.300 -0.006 0.000 0.954 59 M CA -0.329 54.953 55.300 -0.030 0.000 0.958 59 M CB 0.871 33.460 32.600 -0.018 0.000 1.611 59 M HN 0.500 nan 8.290 nan 0.000 0.449 60 I N 5.482 126.063 120.570 0.018 0.000 2.618 60 I HA -0.042 4.127 4.170 -0.000 0.000 0.284 60 I C 0.532 176.686 176.117 0.063 0.000 1.146 60 I CA 0.289 61.630 61.300 0.068 0.000 1.425 60 I CB 0.837 38.934 38.000 0.163 0.000 1.383 60 I HN 0.874 nan 8.210 nan 0.000 0.562 61 L N 4.585 125.850 121.223 0.070 0.000 2.638 61 L HA 0.215 4.555 4.340 -0.000 0.000 0.232 61 L C 0.621 177.529 176.870 0.063 0.000 1.099 61 L CA 0.413 55.284 54.840 0.052 0.000 0.883 61 L CB 0.413 42.502 42.059 0.049 0.000 1.136 61 L HN 0.699 nan 8.230 nan 0.000 0.492 62 S N -2.093 113.680 115.700 0.122 0.000 2.688 62 S HA 0.413 4.883 4.470 -0.000 0.000 0.266 62 S C -1.936 172.881 174.600 0.363 0.000 1.061 62 S CA -0.515 57.773 58.200 0.148 0.000 0.844 62 S CB 0.763 64.018 63.200 0.092 0.000 1.103 62 S HN 0.027 nan 8.310 nan 0.000 0.471 63 Y N 0.114 120.403 120.300 -0.019 0.000 2.605 63 Y HA 0.775 5.324 4.550 -0.000 0.000 0.343 63 Y C -1.010 174.874 175.900 -0.026 0.000 1.036 63 Y CA -1.258 56.828 58.100 -0.024 0.000 1.065 63 Y CB 1.855 40.300 38.460 -0.025 0.000 1.288 63 Y HN 0.516 nan 8.280 nan 0.000 0.481 64 L N 1.912 123.203 121.223 0.113 0.000 2.493 64 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 64 L C -1.061 175.815 176.870 0.010 0.000 0.954 64 L CA -0.351 54.514 54.840 0.040 0.000 0.844 64 L CB 1.939 44.000 42.059 0.003 0.000 1.302 64 L HN 0.624 nan 8.230 nan 0.000 0.405 65 N N -0.067 118.631 118.700 -0.003 0.000 2.823 65 N HA 0.388 5.128 4.740 -0.000 0.000 0.324 65 N C -0.845 174.631 175.510 -0.057 0.000 1.336 65 N CA -0.946 52.096 53.050 -0.014 0.000 0.861 65 N CB 0.195 38.689 38.487 0.012 0.000 1.157 65 N HN 0.569 nan 8.380 nan 0.000 0.585 66 Q N 0.229 120.006 119.800 -0.038 0.000 2.687 66 Q HA 0.027 4.367 4.340 -0.000 0.000 0.341 66 Q C 0.445 176.391 176.000 -0.090 0.000 1.074 66 Q CA 1.211 56.990 55.803 -0.040 0.000 1.115 66 Q CB -0.647 28.089 28.738 -0.004 0.000 0.996 66 Q HN 0.848 nan 8.270 nan 0.000 0.397 67 G N 3.440 112.130 108.800 -0.184 0.000 2.176 67 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 67 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 67 G C -0.358 174.188 174.900 -0.589 0.000 0.979 67 G CA 0.188 45.053 45.100 -0.391 0.000 0.641 67 G HN 0.695 nan 8.290 nan 0.000 0.530 68 D N -0.800 119.354 120.400 -0.411 0.000 2.447 68 D HA 0.669 5.309 4.640 -0.000 0.000 0.265 68 D C 0.079 176.098 176.300 -0.469 0.000 1.250 68 D CA 0.138 53.969 54.000 -0.283 0.000 1.046 68 D CB 0.396 41.130 40.800 -0.110 0.000 1.095 68 D HN 0.055 nan 8.370 nan 0.000 0.555 69 F N -0.229 119.621 119.950 -0.166 0.000 2.508 69 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 69 F C -0.283 175.508 175.800 -0.015 0.000 1.090 69 F CA -0.726 57.226 58.000 -0.080 0.000 0.945 69 F CB 1.115 40.102 39.000 -0.023 0.000 1.156 69 F HN 0.031 nan 8.300 nan 0.000 0.463 70 I N 1.843 122.556 120.570 0.237 0.000 2.530 70 I HA 0.502 4.672 4.170 -0.000 0.000 0.297 70 I C 0.354 176.578 176.117 0.179 0.000 1.011 70 I CA -1.221 60.149 61.300 0.117 0.000 1.107 70 I CB 1.744 39.706 38.000 -0.063 0.000 1.285 70 I HN 0.739 nan 8.210 nan 0.000 0.436 71 G N 4.516 113.367 108.800 0.085 0.000 2.296 71 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.263 71 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.263 71 G C 0.590 175.653 174.900 0.272 0.000 0.887 71 G CA 0.560 45.746 45.100 0.144 0.000 1.318 71 G HN 0.901 nan 8.290 nan 0.000 0.403 72 E N 0.721 121.031 120.200 0.182 0.000 2.330 72 E HA 0.030 4.380 4.350 -0.000 0.000 0.200 72 E C 2.331 178.966 176.600 0.058 0.000 0.922 72 E CA 0.200 56.641 56.400 0.068 0.000 0.935 72 E CB -0.359 29.363 29.700 0.037 0.000 0.917 72 E HN 0.532 nan 8.360 nan 0.000 0.491 73 L N 2.055 123.373 121.223 0.158 0.000 2.556 73 L HA -0.049 4.291 4.340 -0.000 0.000 0.230 73 L C 2.265 179.241 176.870 0.177 0.000 1.163 73 L CA 1.444 56.400 54.840 0.194 0.000 0.819 73 L CB -0.554 41.592 42.059 0.146 0.000 0.939 73 L HN 0.286 nan 8.230 nan 0.000 0.452 74 G N -0.712 108.204 108.800 0.192 0.000 2.424 74 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 74 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 74 G C 1.420 176.317 174.900 -0.006 0.000 1.202 74 G CA 0.343 45.620 45.100 0.294 0.000 0.793 74 G HN 0.154 nan 8.290 nan 0.000 0.534 75 L N 0.303 121.114 121.223 -0.686 0.000 2.251 75 L HA -0.227 4.113 4.340 -0.000 0.000 0.226 75 L C 2.161 178.585 176.870 -0.743 0.000 1.103 75 L CA 1.805 55.966 54.840 -1.131 0.000 0.827 75 L CB -0.770 40.379 42.059 -1.517 0.000 0.907 75 L HN 0.373 nan 8.230 nan 0.000 0.449 76 F N -2.114 117.793 119.950 -0.071 0.000 2.653 76 F HA 0.302 4.829 4.527 -0.000 0.000 0.304 76 F C 1.283 177.084 175.800 0.001 0.000 1.092 76 F CA -0.432 57.551 58.000 -0.029 0.000 1.279 76 F CB 0.079 39.064 39.000 -0.024 0.000 1.044 76 F HN 0.102 nan 8.300 nan 0.000 0.564 77 E N -0.473 119.818 120.200 0.151 0.000 2.334 77 E HA 0.526 4.876 4.350 -0.000 0.000 0.200 77 E C -1.048 175.606 176.600 0.091 0.000 0.855 77 E CA -0.859 55.608 56.400 0.111 0.000 0.882 77 E CB 1.752 31.516 29.700 0.106 0.000 1.993 77 E HN -0.049 nan 8.360 nan 0.000 0.412 78 E N -1.616 118.634 120.200 0.083 0.000 2.412 78 E HA 0.448 4.797 4.350 -0.000 0.000 0.279 78 E C -0.725 175.916 176.600 0.069 0.000 0.984 78 E CA 0.273 56.723 56.400 0.084 0.000 0.788 78 E CB 2.048 31.790 29.700 0.070 0.000 1.277 78 E HN 0.657 nan 8.360 nan 0.000 0.455 79 G N 1.486 110.326 108.800 0.066 0.000 2.153 79 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 79 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 79 G C -0.028 174.899 174.900 0.045 0.000 0.994 79 G CA 0.438 45.565 45.100 0.045 0.000 0.698 79 G HN 0.263 nan 8.290 nan 0.000 0.521 80 Q N 1.131 120.971 119.800 0.067 0.000 2.286 80 Q HA 0.464 4.804 4.340 -0.000 0.000 0.265 80 Q C 0.396 176.420 176.000 0.041 0.000 1.080 80 Q CA 0.049 55.890 55.803 0.064 0.000 0.906 80 Q CB 0.205 29.002 28.738 0.098 0.000 1.227 80 Q HN 0.606 nan 8.270 nan 0.000 0.409 81 E N 2.621 122.832 120.200 0.019 0.000 2.328 81 E HA 0.099 4.449 4.350 -0.000 0.000 0.265 81 E C -0.473 176.116 176.600 -0.019 0.000 1.057 81 E CA -0.316 56.078 56.400 -0.010 0.000 0.916 81 E CB 0.256 29.945 29.700 -0.019 0.000 0.993 81 E HN 0.265 nan 8.360 nan 0.000 0.446 82 R N 2.223 122.699 120.500 -0.040 0.000 2.538 82 R HA -0.091 4.248 4.340 -0.000 0.000 0.273 82 R C 0.462 176.721 176.300 -0.068 0.000 0.967 82 R CA 0.585 56.653 56.100 -0.053 0.000 1.101 82 R CB 0.210 30.454 30.300 -0.093 0.000 0.908 82 R HN 0.616 nan 8.270 nan 0.000 0.411 83 S N 1.273 116.955 115.700 -0.031 0.000 2.406 83 S HA 0.223 4.693 4.470 -0.000 0.000 0.224 83 S C 0.075 174.685 174.600 0.016 0.000 1.030 83 S CA 0.789 58.988 58.200 -0.001 0.000 0.958 83 S CB 0.400 63.620 63.200 0.032 0.000 0.811 83 S HN 0.767 nan 8.310 nan 0.000 0.489 84 A N -0.188 122.643 122.820 0.018 0.000 2.604 84 A HA 0.514 4.834 4.320 -0.000 0.000 0.295 84 A C -1.367 176.298 177.584 0.134 0.000 1.067 84 A CA -0.820 51.299 52.037 0.138 0.000 0.683 84 A CB 0.338 19.436 19.000 0.162 0.000 1.281 84 A HN 0.350 nan 8.150 nan 0.000 0.407 85 W N 0.867 122.137 121.300 -0.051 0.000 2.148 85 W HA 0.416 5.076 4.660 -0.000 0.000 0.347 85 W C -0.549 175.893 176.519 -0.129 0.000 1.288 85 W CA 0.097 57.373 57.345 -0.114 0.000 1.252 85 W CB 1.037 30.422 29.460 -0.125 0.000 1.156 85 W HN 0.427 nan 8.180 nan 0.000 0.580 86 V N 3.322 123.270 119.914 0.057 0.000 2.447 86 V HA 0.263 4.382 4.120 -0.000 0.000 0.292 86 V C -0.136 175.928 176.094 -0.050 0.000 1.021 86 V CA -0.879 61.406 62.300 -0.025 0.000 0.850 86 V CB 1.501 33.265 31.823 -0.099 0.000 1.005 86 V HN 0.513 nan 8.190 nan 0.000 0.426 87 R N 4.734 125.205 120.500 -0.048 0.000 2.445 87 R HA 0.852 5.192 4.340 -0.000 0.000 0.308 87 R C 0.060 176.322 176.300 -0.063 0.000 0.961 87 R CA -0.196 55.875 56.100 -0.048 0.000 0.862 87 R CB 1.675 31.938 30.300 -0.060 0.000 1.144 87 R HN 0.736 nan 8.270 nan 0.000 0.447 88 A N 3.142 125.950 122.820 -0.020 0.000 2.507 88 A HA 0.072 4.391 4.320 -0.000 0.000 0.235 88 A C 0.416 177.957 177.584 -0.071 0.000 1.070 88 A CA -0.044 51.972 52.037 -0.034 0.000 0.768 88 A CB 0.368 19.387 19.000 0.030 0.000 1.011 88 A HN 1.009 nan 8.150 nan 0.000 0.502 89 K N -0.712 119.628 120.400 -0.100 0.000 2.354 89 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 89 K C -0.303 176.253 176.600 -0.074 0.000 1.045 89 K CA 1.310 57.517 56.287 -0.134 0.000 1.026 89 K CB 0.291 32.655 32.500 -0.226 0.000 0.866 89 K HN 0.959 nan 8.250 nan 0.000 0.530 90 T N -2.827 111.702 114.554 -0.041 0.000 2.700 90 T HA 0.294 4.644 4.350 -0.000 0.000 0.307 90 T C -1.015 173.690 174.700 0.009 0.000 1.580 90 T CA -0.777 61.316 62.100 -0.012 0.000 0.992 90 T CB 0.953 69.815 68.868 -0.009 0.000 1.577 90 T HN -0.036 nan 8.240 nan 0.000 0.496 91 A N 1.086 123.921 122.820 0.024 0.000 2.666 91 A HA 0.405 4.725 4.320 -0.000 0.000 0.289 91 A C 0.949 178.555 177.584 0.037 0.000 1.478 91 A CA -0.104 51.959 52.037 0.044 0.000 1.079 91 A CB -2.047 16.977 19.000 0.040 0.000 1.015 91 A HN 1.514 nan 8.150 nan 0.000 0.582 92 C N 1.292 120.611 119.300 0.033 0.000 2.376 92 C HA 0.694 5.154 4.460 -0.000 0.000 0.335 92 C C 0.196 175.187 174.990 0.002 0.000 1.229 92 C CA -0.858 58.161 59.018 0.002 0.000 1.867 92 C CB 0.852 28.572 27.740 -0.034 0.000 2.319 92 C HN 0.775 nan 8.230 nan 0.000 0.515 93 E N 2.453 122.655 120.200 0.003 0.000 2.206 93 E HA 0.343 4.692 4.350 -0.000 0.000 0.244 93 E C -0.446 176.141 176.600 -0.021 0.000 1.055 93 E CA -0.253 56.158 56.400 0.018 0.000 0.970 93 E CB 0.774 30.497 29.700 0.037 0.000 1.256 93 E HN 0.728 nan 8.360 nan 0.000 0.456 94 V N 2.413 122.261 119.914 -0.109 0.000 2.450 94 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 94 V C 0.581 176.606 176.094 -0.116 0.000 1.019 94 V CA -0.073 62.146 62.300 -0.135 0.000 1.062 94 V CB 0.627 32.267 31.823 -0.305 0.000 0.979 94 V HN 0.551 nan 8.190 nan 0.000 0.477 95 A N 4.926 127.690 122.820 -0.093 0.000 2.582 95 A HA 0.435 4.755 4.320 -0.000 0.000 0.336 95 A C 0.324 177.764 177.584 -0.240 0.000 1.445 95 A CA -0.583 51.345 52.037 -0.181 0.000 0.997 95 A CB -0.268 18.626 19.000 -0.176 0.000 1.148 95 A HN 0.871 nan 8.150 nan 0.000 0.514 96 E N 1.757 121.747 120.200 -0.349 0.000 2.344 96 E HA 0.325 4.675 4.350 -0.000 0.000 0.270 96 E C 0.156 176.540 176.600 -0.360 0.000 1.021 96 E CA -0.011 56.133 56.400 -0.426 0.000 0.887 96 E CB 0.797 30.155 29.700 -0.570 0.000 0.997 96 E HN 0.732 nan 8.360 nan 0.000 0.429 97 I N -0.263 120.094 120.570 -0.354 0.000 5.119 97 I HA 0.473 4.643 4.170 -0.000 0.000 0.164 97 I C 0.315 176.323 176.117 -0.182 0.000 1.062 97 I CA -0.847 60.276 61.300 -0.295 0.000 1.870 97 I CB 0.277 38.037 38.000 -0.401 0.000 1.333 97 I HN 0.306 nan 8.210 nan 0.000 0.466 98 S N -2.213 113.442 115.700 -0.075 0.000 2.533 98 S HA 0.456 4.926 4.470 -0.000 0.000 0.271 98 S C -0.037 174.685 174.600 0.204 0.000 1.143 98 S CA -0.603 57.606 58.200 0.016 0.000 0.891 98 S CB 0.765 63.968 63.200 0.004 0.000 1.105 98 S HN 0.430 nan 8.310 nan 0.000 0.468 99 Y N 3.703 123.999 120.300 -0.008 0.000 2.089 99 Y HA -0.084 4.465 4.550 -0.000 0.000 0.282 99 Y C 2.395 178.350 175.900 0.092 0.000 1.139 99 Y CA 2.158 60.283 58.100 0.040 0.000 1.123 99 Y CB -0.748 37.715 38.460 0.006 0.000 0.980 99 Y HN 0.817 nan 8.280 nan 0.000 0.493 100 K N 0.231 120.775 120.400 0.238 0.000 2.001 100 K HA -0.209 4.110 4.320 -0.000 0.000 0.214 100 K C 1.513 178.195 176.600 0.137 0.000 1.050 100 K CA 1.783 58.155 56.287 0.142 0.000 0.934 100 K CB -0.439 32.115 32.500 0.089 0.000 0.718 100 K HN -0.012 nan 8.250 nan 0.000 0.443 101 K N 0.084 120.562 120.400 0.131 0.000 3.277 101 K HA 0.007 4.326 4.320 -0.000 0.000 0.280 101 K C -0.296 176.444 176.600 0.233 0.000 1.182 101 K CA -0.043 56.320 56.287 0.127 0.000 1.219 101 K CB -0.005 32.532 32.500 0.062 0.000 1.373 101 K HN 0.175 nan 8.250 nan 0.000 0.392 102 F N -0.339 119.641 119.950 0.050 0.000 2.496 102 F HA 0.181 4.708 4.527 -0.000 0.000 0.274 102 F C 1.583 177.417 175.800 0.058 0.000 0.924 102 F CA -0.072 57.963 58.000 0.058 0.000 1.147 102 F CB 0.182 39.205 39.000 0.037 0.000 0.969 102 F HN -0.020 nan 8.300 nan 0.000 0.749 103 R N 1.023 121.570 120.500 0.079 0.000 2.096 103 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 103 R C 2.098 178.389 176.300 -0.015 0.000 1.139 103 R CA 2.231 58.312 56.100 -0.032 0.000 0.952 103 R CB -0.879 29.429 30.300 0.014 0.000 0.854 103 R HN 0.422 nan 8.270 nan 0.000 0.436 104 Q N -0.224 119.603 119.800 0.044 0.000 2.002 104 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 104 Q C 2.107 178.166 176.000 0.098 0.000 0.988 104 Q CA 1.573 57.416 55.803 0.066 0.000 0.843 104 Q CB -0.374 28.412 28.738 0.080 0.000 0.908 104 Q HN 0.159 nan 8.270 nan 0.000 0.420 105 L N 0.499 121.797 121.223 0.125 0.000 2.051 105 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 105 L C 2.109 179.093 176.870 0.190 0.000 1.076 105 L CA 1.547 56.522 54.840 0.224 0.000 0.758 105 L CB -0.257 41.890 42.059 0.147 0.000 0.890 105 L HN 0.294 nan 8.230 nan 0.000 0.433 106 I N -1.192 119.332 120.570 -0.076 0.000 2.830 106 I HA -0.205 3.965 4.170 -0.000 0.000 0.263 106 I C 1.571 177.654 176.117 -0.057 0.000 1.230 106 I CA 0.604 61.801 61.300 -0.172 0.000 1.480 106 I CB -0.012 37.760 38.000 -0.380 0.000 1.095 106 I HN 0.423 nan 8.210 nan 0.000 0.455 107 Q N -0.731 119.068 119.800 -0.002 0.000 2.317 107 Q HA 0.142 4.482 4.340 -0.000 0.000 0.220 107 Q C 1.692 177.701 176.000 0.014 0.000 0.873 107 Q CA 0.521 56.324 55.803 0.001 0.000 0.936 107 Q CB 0.777 29.519 28.738 0.006 0.000 1.105 107 Q HN 0.332 nan 8.270 nan 0.000 0.520 108 V N 1.080 121.027 119.914 0.055 0.000 3.649 108 V HA 0.105 4.225 4.120 -0.000 0.000 0.275 108 V C 0.067 176.113 176.094 -0.080 0.000 1.281 108 V CA 0.263 62.579 62.300 0.027 0.000 1.143 108 V CB -0.577 31.318 31.823 0.121 0.000 0.892 108 V HN 0.273 nan 8.190 nan 0.000 0.441 109 N N 0.263 118.925 118.700 -0.062 0.000 2.839 109 N HA 0.202 4.942 4.740 -0.000 0.000 0.258 109 N C -2.366 173.099 175.510 -0.075 0.000 1.150 109 N CA -0.693 52.269 53.050 -0.146 0.000 0.957 109 N CB 1.962 40.236 38.487 -0.355 0.000 1.560 109 N HN -0.185 nan 8.380 nan 0.000 0.588 110 P HA 0.056 nan 4.420 nan 0.000 0.231 110 P C 0.385 177.655 177.300 -0.050 0.000 1.168 110 P CA 0.533 63.597 63.100 -0.059 0.000 0.779 110 P CB 0.552 32.223 31.700 -0.049 0.000 0.844 111 D N 1.197 121.562 120.400 -0.057 0.000 2.133 111 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 111 D C 1.767 178.064 176.300 -0.005 0.000 0.997 111 D CA 1.183 55.162 54.000 -0.035 0.000 0.840 111 D CB -0.549 40.220 40.800 -0.051 0.000 0.947 111 D HN 0.330 nan 8.370 nan 0.000 0.452 112 I N -2.004 118.575 120.570 0.015 0.000 3.793 112 I HA 0.114 4.284 4.170 -0.000 0.000 0.315 112 I C 1.793 177.908 176.117 -0.004 0.000 1.275 112 I CA -0.043 61.278 61.300 0.034 0.000 1.214 112 I CB 0.027 38.089 38.000 0.104 0.000 1.018 112 I HN -0.088 nan 8.210 nan 0.000 0.439 113 L N 0.938 122.131 121.223 -0.050 0.000 2.056 113 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 113 L C 2.402 179.276 176.870 0.006 0.000 1.078 113 L CA 1.807 56.626 54.840 -0.035 0.000 0.749 113 L CB -0.359 41.678 42.059 -0.036 0.000 0.901 113 L HN 0.178 nan 8.230 nan 0.000 0.433 114 M N -0.685 118.911 119.600 -0.006 0.000 2.091 114 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 114 M C 2.530 178.831 176.300 0.002 0.000 1.076 114 M CA 1.775 57.073 55.300 -0.003 0.000 1.111 114 M CB -1.180 31.416 32.600 -0.007 0.000 1.291 114 M HN 0.186 nan 8.290 nan 0.000 0.417 115 R N 0.260 120.767 120.500 0.012 0.000 2.096 115 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 115 R C 2.254 178.554 176.300 0.000 0.000 1.139 115 R CA 1.554 57.672 56.100 0.031 0.000 0.952 115 R CB -0.664 29.685 30.300 0.081 0.000 0.854 115 R HN 0.239 nan 8.270 nan 0.000 0.436 116 L N 0.294 121.454 121.223 -0.105 0.000 2.013 116 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 116 L C 1.887 178.729 176.870 -0.046 0.000 1.073 116 L CA 1.947 56.640 54.840 -0.245 0.000 0.753 116 L CB -0.285 41.591 42.059 -0.306 0.000 0.890 116 L HN 0.065 nan 8.230 nan 0.000 0.432 117 S N -0.487 115.214 115.700 0.001 0.000 2.474 117 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 117 S C 1.939 176.538 174.600 -0.001 0.000 0.997 117 S CA 0.780 58.984 58.200 0.007 0.000 0.949 117 S CB -0.361 62.837 63.200 -0.004 0.000 0.766 117 S HN 0.667 nan 8.310 nan 0.000 0.517 118 A N 1.376 124.200 122.820 0.007 0.000 1.878 118 A HA -0.011 4.308 4.320 -0.000 0.000 0.213 118 A C 2.076 179.672 177.584 0.021 0.000 1.192 118 A CA 0.845 52.889 52.037 0.012 0.000 0.619 118 A CB -0.585 18.426 19.000 0.018 0.000 0.837 118 A HN 0.403 nan 8.150 nan 0.000 0.446 119 Q N -0.981 118.841 119.800 0.037 0.000 2.077 119 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 119 Q C 2.156 178.180 176.000 0.041 0.000 0.989 119 Q CA 2.076 57.910 55.803 0.052 0.000 0.853 119 Q CB -0.272 28.525 28.738 0.099 0.000 0.907 119 Q HN 0.692 nan 8.270 nan 0.000 0.418 120 M N -0.726 118.895 119.600 0.035 0.000 2.108 120 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 120 M C 2.081 178.389 176.300 0.013 0.000 1.066 120 M CA 1.630 56.948 55.300 0.030 0.000 1.107 120 M CB -0.134 32.480 32.600 0.023 0.000 1.356 120 M HN 0.324 nan 8.290 nan 0.000 0.406 121 A N 0.149 122.971 122.820 0.004 0.000 1.873 121 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 121 A C 2.022 179.608 177.584 0.005 0.000 1.186 121 A CA 1.211 53.247 52.037 -0.002 0.000 0.616 121 A CB -0.486 18.510 19.000 -0.007 0.000 0.823 121 A HN 0.368 nan 8.150 nan 0.000 0.442 122 R N 0.013 120.520 120.500 0.011 0.000 2.105 122 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 122 R C 2.117 178.424 176.300 0.012 0.000 1.135 122 R CA 1.695 57.801 56.100 0.011 0.000 0.967 122 R CB -0.673 29.635 30.300 0.014 0.000 0.861 122 R HN 0.581 nan 8.270 nan 0.000 0.442 123 R N 0.438 120.949 120.500 0.018 0.000 2.090 123 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 123 R C 2.437 178.745 176.300 0.014 0.000 1.110 123 R CA 0.580 56.692 56.100 0.020 0.000 0.973 123 R CB -0.367 29.952 30.300 0.032 0.000 0.869 123 R HN 0.132 nan 8.270 nan 0.000 0.440 124 L N 1.080 122.310 121.223 0.011 0.000 2.191 124 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 124 L C 2.047 178.919 176.870 0.004 0.000 1.103 124 L CA 1.343 56.187 54.840 0.006 0.000 0.769 124 L CB -0.070 41.990 42.059 0.001 0.000 0.908 124 L HN 0.314 nan 8.230 nan 0.000 0.438 125 Q N -1.139 118.664 119.800 0.004 0.000 1.967 125 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 125 Q C 2.207 178.209 176.000 0.004 0.000 0.985 125 Q CA 1.999 57.804 55.803 0.004 0.000 0.839 125 Q CB -0.441 28.299 28.738 0.004 0.000 0.906 125 Q HN 0.496 nan 8.270 nan 0.000 0.423 126 V N 0.509 120.424 119.914 0.002 0.000 2.759 126 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 126 V C 1.688 177.780 176.094 -0.004 0.000 1.080 126 V CA 2.164 64.462 62.300 -0.003 0.000 1.101 126 V CB -0.466 31.352 31.823 -0.008 0.000 0.698 126 V HN 0.399 nan 8.190 nan 0.000 0.477 127 T N 0.057 114.611 114.554 0.001 0.000 2.857 127 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 127 T C 2.063 176.759 174.700 -0.006 0.000 1.048 127 T CA 1.723 63.822 62.100 -0.000 0.000 1.139 127 T CB -0.285 68.587 68.868 0.006 0.000 0.874 127 T HN 0.583 nan 8.240 nan 0.000 0.455 128 S N 1.134 116.832 115.700 -0.003 0.000 2.382 128 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 128 S C 2.075 176.672 174.600 -0.006 0.000 1.027 128 S CA 0.881 59.078 58.200 -0.004 0.000 0.991 128 S CB -0.244 62.959 63.200 0.004 0.000 0.823 128 S HN 0.507 nan 8.310 nan 0.000 0.469 129 E N 1.134 121.334 120.200 0.001 0.000 2.023 129 E HA -0.165 4.184 4.350 -0.000 0.000 0.196 129 E C 2.190 178.783 176.600 -0.013 0.000 1.003 129 E CA 0.872 57.275 56.400 0.006 0.000 0.809 129 E CB -0.149 29.554 29.700 0.006 0.000 0.755 129 E HN 0.246 nan 8.360 nan 0.000 0.449 130 K N 0.543 120.931 120.400 -0.020 0.000 2.032 130 K HA -0.189 4.131 4.320 -0.000 0.000 0.218 130 K C 2.261 178.828 176.600 -0.055 0.000 1.054 130 K CA 1.236 57.504 56.287 -0.031 0.000 0.941 130 K CB -0.910 31.576 32.500 -0.024 0.000 0.720 130 K HN 0.073 nan 8.250 nan 0.000 0.449 131 V N 0.302 120.180 119.914 -0.059 0.000 2.546 131 V HA -0.233 3.887 4.120 -0.000 0.000 0.254 131 V C 2.418 178.403 176.094 -0.182 0.000 1.076 131 V CA 2.143 64.384 62.300 -0.097 0.000 1.087 131 V CB -1.084 30.693 31.823 -0.077 0.000 0.674 131 V HN 0.459 nan 8.190 nan 0.000 0.470 132 G N 0.092 108.800 108.800 -0.154 0.000 2.404 132 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.213 132 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.213 132 G C 1.333 176.106 174.900 -0.212 0.000 1.189 132 G CA 0.600 45.552 45.100 -0.246 0.000 0.796 132 G HN 0.520 nan 8.290 nan 0.000 0.532 133 N N 0.629 119.304 118.700 -0.042 0.000 2.348 133 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 133 N C 2.110 177.598 175.510 -0.037 0.000 1.019 133 N CA 0.613 53.664 53.050 0.003 0.000 0.880 133 N CB -0.225 38.266 38.487 0.007 0.000 0.965 133 N HN 0.329 nan 8.380 nan 0.000 0.437 134 L N -0.676 120.494 121.223 -0.089 0.000 2.270 134 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 134 L C 1.965 178.773 176.870 -0.104 0.000 1.104 134 L CA 0.808 55.602 54.840 -0.077 0.000 0.804 134 L CB -0.133 41.882 42.059 -0.073 0.000 0.937 134 L HN 0.074 nan 8.230 nan 0.000 0.450 135 A N -1.626 121.064 122.820 -0.217 0.000 2.252 135 A HA 0.157 4.477 4.320 -0.000 0.000 0.213 135 A C 1.298 178.780 177.584 -0.171 0.000 1.188 135 A CA 0.216 52.106 52.037 -0.245 0.000 0.863 135 A CB -0.002 18.774 19.000 -0.372 0.000 0.893 135 A HN 0.290 nan 8.150 nan 0.000 0.495 136 F N -1.279 118.672 119.950 0.002 0.000 2.661 136 F HA 0.555 5.082 4.527 -0.000 0.000 0.306 136 F C -0.284 175.518 175.800 0.003 0.000 1.094 136 F CA -1.080 56.922 58.000 0.002 0.000 1.254 136 F CB 0.410 39.411 39.000 0.002 0.000 1.040 136 F HN 0.008 nan 8.300 nan 0.000 0.562 137 L N -0.062 121.255 121.223 0.156 0.000 2.505 137 L HA 0.281 4.621 4.340 -0.000 0.000 0.259 137 L C -0.604 176.301 176.870 0.058 0.000 0.952 137 L CA -0.952 53.949 54.840 0.102 0.000 0.840 137 L CB 1.758 43.873 42.059 0.093 0.000 1.358 137 L HN 0.091 nan 8.230 nan 0.000 0.409 138 D N 1.299 121.729 120.400 0.049 0.000 2.377 138 D HA 0.208 4.847 4.640 -0.000 0.000 0.245 138 D C 1.050 177.367 176.300 0.028 0.000 1.196 138 D CA -0.303 53.718 54.000 0.035 0.000 0.962 138 D CB 0.956 41.776 40.800 0.034 0.000 1.127 138 D HN 0.252 nan 8.370 nan 0.000 0.471 139 V N 0.967 120.894 119.914 0.022 0.000 2.261 139 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 139 V C 1.938 178.043 176.094 0.017 0.000 1.047 139 V CA 2.635 64.944 62.300 0.016 0.000 1.015 139 V CB -0.942 30.890 31.823 0.016 0.000 0.642 139 V HN 0.840 nan 8.190 nan 0.000 0.446 140 T N 0.340 114.908 114.554 0.022 0.000 2.778 140 T HA -0.152 4.197 4.350 -0.000 0.000 0.269 140 T C 1.684 176.400 174.700 0.027 0.000 1.050 140 T CA 1.574 63.689 62.100 0.025 0.000 1.137 140 T CB -0.909 67.977 68.868 0.030 0.000 0.860 140 T HN 0.723 nan 8.240 nan 0.000 0.468 141 G N 1.566 110.384 108.800 0.028 0.000 2.421 141 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 141 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 141 G C 1.693 176.606 174.900 0.021 0.000 1.171 141 G CA 0.292 45.411 45.100 0.032 0.000 0.775 141 G HN 0.442 nan 8.290 nan 0.000 0.543 142 R N -0.046 120.462 120.500 0.013 0.000 2.115 142 R HA 0.125 4.465 4.340 -0.000 0.000 0.230 142 R C 2.486 178.777 176.300 -0.014 0.000 1.111 142 R CA 0.723 56.822 56.100 -0.001 0.000 0.976 142 R CB -0.316 29.981 30.300 -0.005 0.000 0.870 142 R HN 0.368 nan 8.270 nan 0.000 0.445 143 I N 0.761 121.326 120.570 -0.008 0.000 2.315 143 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 143 I C 2.573 178.673 176.117 -0.027 0.000 1.117 143 I CA 1.128 62.418 61.300 -0.016 0.000 1.404 143 I CB -0.611 37.388 38.000 -0.002 0.000 1.071 143 I HN 0.165 nan 8.210 nan 0.000 0.419 144 A N 0.376 123.192 122.820 -0.007 0.000 1.873 144 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 144 A C 2.263 179.806 177.584 -0.068 0.000 1.186 144 A CA 1.686 53.719 52.037 -0.006 0.000 0.616 144 A CB -0.659 18.377 19.000 0.059 0.000 0.823 144 A HN 0.351 nan 8.150 nan 0.000 0.442 145 Q N -0.851 118.925 119.800 -0.041 0.000 2.050 145 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 145 Q C 2.237 178.180 176.000 -0.094 0.000 0.980 145 Q CA 2.360 58.129 55.803 -0.057 0.000 0.840 145 Q CB -0.533 28.190 28.738 -0.025 0.000 0.898 145 Q HN 0.652 nan 8.270 nan 0.000 0.424 146 T N 0.722 115.226 114.554 -0.085 0.000 2.607 146 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 146 T C 1.692 176.310 174.700 -0.137 0.000 1.049 146 T CA 1.609 63.646 62.100 -0.105 0.000 1.162 146 T CB -0.460 68.356 68.868 -0.086 0.000 0.863 146 T HN 0.199 nan 8.240 nan 0.000 0.424 147 L N 0.411 121.548 121.223 -0.143 0.000 2.129 147 L HA -0.116 4.223 4.340 -0.000 0.000 0.212 147 L C 2.382 179.107 176.870 -0.242 0.000 1.087 147 L CA 0.710 55.446 54.840 -0.174 0.000 0.757 147 L CB -0.592 41.363 42.059 -0.173 0.000 0.896 147 L HN 0.219 nan 8.230 nan 0.000 0.434 148 L N -0.101 120.948 121.223 -0.289 0.000 1.976 148 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 148 L C 2.313 179.076 176.870 -0.178 0.000 1.071 148 L CA 1.882 56.542 54.840 -0.299 0.000 0.746 148 L CB -0.942 40.966 42.059 -0.252 0.000 0.890 148 L HN 0.272 nan 8.230 nan 0.000 0.432 149 N N -0.311 118.304 118.700 -0.142 0.000 2.069 149 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 149 N C 1.796 177.225 175.510 -0.135 0.000 1.031 149 N CA 1.840 54.816 53.050 -0.123 0.000 0.852 149 N CB -0.388 38.025 38.487 -0.123 0.000 1.018 149 N HN 0.261 nan 8.380 nan 0.000 0.423 150 L N 1.302 122.430 121.223 -0.158 0.000 2.083 150 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 150 L C 2.294 179.101 176.870 -0.104 0.000 1.083 150 L CA 1.131 55.878 54.840 -0.155 0.000 0.752 150 L CB -0.989 40.978 42.059 -0.154 0.000 0.899 150 L HN 0.102 nan 8.230 nan 0.000 0.433 151 A N -1.369 121.388 122.820 -0.106 0.000 2.216 151 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 151 A C 2.127 179.679 177.584 -0.053 0.000 1.160 151 A CA 1.008 53.000 52.037 -0.075 0.000 0.725 151 A CB -0.446 18.497 19.000 -0.095 0.000 0.784 151 A HN 0.349 nan 8.150 nan 0.000 0.472 152 K N -0.371 119.991 120.400 -0.064 0.000 2.455 152 K HA 0.156 4.476 4.320 -0.000 0.000 0.206 152 K C 0.355 176.931 176.600 -0.040 0.000 1.027 152 K CA -0.116 56.144 56.287 -0.045 0.000 1.113 152 K CB 0.067 32.536 32.500 -0.051 0.000 0.850 152 K HN 0.707 nan 8.250 nan 0.000 0.503 153 Q N -0.985 118.790 119.800 -0.042 0.000 2.445 153 Q HA 0.362 4.702 4.340 -0.000 0.000 0.281 153 Q C -2.262 173.733 176.000 -0.008 0.000 1.101 153 Q CA -1.814 53.971 55.803 -0.030 0.000 0.833 153 Q CB 1.964 30.669 28.738 -0.055 0.000 1.416 153 Q HN -0.215 nan 8.270 nan 0.000 0.451 154 P HA -0.148 nan 4.420 nan 0.000 0.218 154 P C -0.132 177.182 177.300 0.023 0.000 1.148 154 P CA 1.936 65.046 63.100 0.016 0.000 0.822 154 P CB 0.064 31.775 31.700 0.019 0.000 0.784 155 D N -0.990 119.430 120.400 0.033 0.000 2.348 155 D HA 0.020 4.659 4.640 -0.000 0.000 0.216 155 D C 0.604 176.920 176.300 0.027 0.000 0.970 155 D CA 0.014 54.036 54.000 0.036 0.000 0.889 155 D CB -0.655 40.179 40.800 0.056 0.000 0.912 155 D HN 0.038 nan 8.370 nan 0.000 0.524 156 A N 0.312 123.142 122.820 0.017 0.000 2.546 156 A HA 0.364 4.684 4.320 -0.000 0.000 0.243 156 A C -0.220 177.377 177.584 0.022 0.000 1.063 156 A CA 0.005 52.048 52.037 0.011 0.000 0.757 156 A CB -0.149 18.849 19.000 -0.003 0.000 0.991 156 A HN 0.244 nan 8.150 nan 0.000 0.503 157 M N 2.809 122.426 119.600 0.029 0.000 2.072 157 M HA 0.292 4.772 4.480 -0.000 0.000 0.331 157 M C 0.450 176.791 176.300 0.068 0.000 1.004 157 M CA -0.216 55.111 55.300 0.044 0.000 0.952 157 M CB 0.856 33.484 32.600 0.048 0.000 1.511 157 M HN 0.646 nan 8.290 nan 0.000 0.422 158 T N 0.156 114.749 114.554 0.064 0.000 2.830 158 T HA -0.044 4.306 4.350 -0.000 0.000 0.282 158 T C -0.218 174.559 174.700 0.129 0.000 1.024 158 T CA 0.161 62.308 62.100 0.079 0.000 1.144 158 T CB -0.049 68.847 68.868 0.047 0.000 1.035 158 T HN 0.724 nan 8.240 nan 0.000 0.507 159 H N 2.987 122.067 119.070 0.017 0.000 2.821 159 H HA 0.254 4.810 4.556 -0.000 0.000 0.373 159 H C -2.135 173.203 175.328 0.016 0.000 1.165 159 H CA -2.300 53.757 56.048 0.016 0.000 1.154 159 H CB 2.322 32.095 29.762 0.019 0.000 1.765 159 H HN 0.286 nan 8.280 nan 0.000 0.549 160 P HA -0.211 nan 4.420 nan 0.000 0.224 160 P C -0.583 176.648 177.300 -0.116 0.000 1.154 160 P CA 1.750 64.666 63.100 -0.307 0.000 0.868 160 P CB 0.174 31.605 31.700 -0.449 0.000 0.782 161 D N -3.137 117.264 120.400 0.001 0.000 2.857 161 D HA 0.155 4.794 4.640 -0.000 0.000 0.227 161 D C 0.583 177.013 176.300 0.216 0.000 1.192 161 D CA -0.642 53.423 54.000 0.110 0.000 0.857 161 D CB 1.668 42.536 40.800 0.114 0.000 1.645 161 D HN -0.012 nan 8.370 nan 0.000 0.482 162 G N 1.878 110.767 108.800 0.149 0.000 2.668 162 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.266 162 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.266 162 G C -0.399 174.585 174.900 0.139 0.000 1.328 162 G CA -0.486 44.702 45.100 0.147 0.000 0.911 162 G HN 0.311 nan 8.290 nan 0.000 0.567 163 M N 0.952 120.605 119.600 0.089 0.000 2.311 163 M HA 0.400 4.880 4.480 -0.000 0.000 0.325 163 M C 0.394 176.704 176.300 0.017 0.000 1.061 163 M CA -0.576 54.760 55.300 0.061 0.000 0.957 163 M CB 1.561 34.176 32.600 0.027 0.000 1.646 163 M HN 0.902 nan 8.290 nan 0.000 0.434 164 Q N 3.024 122.825 119.800 0.003 0.000 2.205 164 Q HA 0.854 5.194 4.340 -0.000 0.000 0.249 164 Q C -0.916 175.072 176.000 -0.020 0.000 0.948 164 Q CA -0.715 55.057 55.803 -0.052 0.000 0.895 164 Q CB 1.765 30.431 28.738 -0.119 0.000 1.249 164 Q HN 0.701 nan 8.270 nan 0.000 0.458 165 I N -2.132 118.424 120.570 -0.024 0.000 2.605 165 I HA 0.376 4.545 4.170 -0.000 0.000 0.276 165 I C -1.007 175.110 176.117 -0.001 0.000 1.161 165 I CA -0.965 60.328 61.300 -0.010 0.000 1.064 165 I CB 1.590 39.575 38.000 -0.025 0.000 1.238 165 I HN 0.545 nan 8.210 nan 0.000 0.487 166 K N 5.290 125.696 120.400 0.010 0.000 2.367 166 K HA 0.345 4.665 4.320 -0.000 0.000 0.275 166 K C -0.637 175.974 176.600 0.019 0.000 1.125 166 K CA 0.601 56.896 56.287 0.013 0.000 1.133 166 K CB 0.443 32.954 32.500 0.018 0.000 0.875 166 K HN 0.733 nan 8.250 nan 0.000 0.467 167 I N 0.941 121.517 120.570 0.011 0.000 3.437 167 I HA 0.306 4.476 4.170 -0.000 0.000 0.319 167 I C -1.175 174.941 176.117 -0.001 0.000 1.259 167 I CA -0.612 60.698 61.300 0.017 0.000 0.927 167 I CB 2.638 40.656 38.000 0.029 0.000 1.322 167 I HN 0.447 nan 8.210 nan 0.000 0.473 168 T N -0.162 114.389 114.554 -0.005 0.000 2.889 168 T HA 0.380 4.730 4.350 -0.000 0.000 0.315 168 T C 0.121 174.806 174.700 -0.025 0.000 1.291 168 T CA -0.474 61.614 62.100 -0.020 0.000 1.028 168 T CB 1.816 70.667 68.868 -0.027 0.000 1.235 168 T HN 0.541 nan 8.240 nan 0.000 0.491 169 R N 1.137 121.618 120.500 -0.032 0.000 2.119 169 R HA -0.113 4.227 4.340 -0.000 0.000 0.246 169 R C 2.303 178.567 176.300 -0.059 0.000 1.146 169 R CA 1.948 58.023 56.100 -0.040 0.000 0.962 169 R CB -0.408 29.866 30.300 -0.043 0.000 0.863 169 R HN 0.616 nan 8.270 nan 0.000 0.442 170 Q N -0.047 119.712 119.800 -0.070 0.000 2.096 170 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 170 Q C 1.983 177.945 176.000 -0.062 0.000 0.982 170 Q CA 1.818 57.569 55.803 -0.086 0.000 0.850 170 Q CB -0.041 28.646 28.738 -0.084 0.000 0.901 170 Q HN 0.442 nan 8.270 nan 0.000 0.422 171 E N -0.412 119.766 120.200 -0.037 0.000 2.107 171 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 171 E C 1.696 178.293 176.600 -0.006 0.000 0.982 171 E CA 0.655 57.049 56.400 -0.010 0.000 0.809 171 E CB 0.136 29.850 29.700 0.023 0.000 0.756 171 E HN 0.228 nan 8.360 nan 0.000 0.459 172 I N 0.399 120.959 120.570 -0.018 0.000 2.202 172 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 172 I C 2.319 178.418 176.117 -0.031 0.000 1.091 172 I CA 1.464 62.749 61.300 -0.025 0.000 1.368 172 I CB -0.926 37.057 38.000 -0.029 0.000 1.058 172 I HN 0.167 nan 8.210 nan 0.000 0.410 173 G N -0.810 107.964 108.800 -0.043 0.000 2.469 173 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 173 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 173 G C 1.615 176.487 174.900 -0.045 0.000 1.136 173 G CA 0.997 46.067 45.100 -0.051 0.000 0.759 173 G HN 0.392 nan 8.290 nan 0.000 0.562 174 Q N -0.194 119.581 119.800 -0.042 0.000 1.942 174 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 174 Q C 2.645 178.633 176.000 -0.021 0.000 0.987 174 Q CA 1.559 57.341 55.803 -0.035 0.000 0.844 174 Q CB -0.242 28.480 28.738 -0.028 0.000 0.911 174 Q HN 0.554 nan 8.270 nan 0.000 0.423 175 I N -0.219 120.347 120.570 -0.006 0.000 2.194 175 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 175 I C 2.188 178.293 176.117 -0.020 0.000 1.093 175 I CA 0.932 62.229 61.300 -0.005 0.000 1.355 175 I CB -0.373 37.619 38.000 -0.014 0.000 1.046 175 I HN 0.127 nan 8.210 nan 0.000 0.413 176 V N 0.424 120.323 119.914 -0.025 0.000 2.270 176 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 176 V C 1.465 177.546 176.094 -0.022 0.000 1.043 176 V CA 1.730 64.015 62.300 -0.025 0.000 1.014 176 V CB -1.057 30.752 31.823 -0.023 0.000 0.645 176 V HN 0.747 nan 8.190 nan 0.000 0.447 177 G N 0.233 109.018 108.800 -0.025 0.000 2.427 177 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.193 177 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.193 177 G C -0.216 174.671 174.900 -0.022 0.000 1.086 177 G CA -0.226 44.859 45.100 -0.024 0.000 0.818 177 G HN 1.219 nan 8.290 nan 0.000 0.490 178 C N -1.068 118.216 119.300 -0.027 0.000 2.985 178 C HA 0.894 5.353 4.460 -0.000 0.000 0.314 178 C C 0.854 175.820 174.990 -0.041 0.000 1.215 178 C CA -0.249 58.757 59.018 -0.021 0.000 1.414 178 C CB 1.277 29.012 27.740 -0.008 0.000 1.842 178 C HN 1.946 nan 8.230 nan 0.000 0.477 179 S N 1.424 117.103 115.700 -0.035 0.000 2.643 179 S HA -0.037 4.433 4.470 -0.000 0.000 0.310 179 S C 1.517 176.018 174.600 -0.165 0.000 1.253 179 S CA 0.810 58.956 58.200 -0.089 0.000 1.047 179 S CB 0.342 63.552 63.200 0.017 0.000 0.767 179 S HN 1.110 nan 8.310 nan 0.000 0.498 180 R N 3.194 123.496 120.500 -0.331 0.000 2.285 180 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 180 R C 1.201 177.317 176.300 -0.307 0.000 1.068 180 R CA 1.452 57.365 56.100 -0.312 0.000 1.004 180 R CB -0.477 29.616 30.300 -0.345 0.000 0.873 180 R HN 0.589 nan 8.270 nan 0.000 0.467 181 F N 1.555 121.501 119.950 -0.007 0.000 2.113 181 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 181 F C 2.283 178.082 175.800 -0.003 0.000 1.103 181 F CA 1.320 59.317 58.000 -0.005 0.000 1.248 181 F CB -0.901 38.096 39.000 -0.004 0.000 0.999 181 F HN -0.037 nan 8.300 nan 0.000 0.475 182 T N -0.374 114.265 114.554 0.142 0.000 2.867 182 T HA -0.082 4.267 4.350 -0.000 0.000 0.268 182 T C 2.256 176.982 174.700 0.043 0.000 1.057 182 T CA 1.057 63.209 62.100 0.086 0.000 1.136 182 T CB -0.478 68.428 68.868 0.063 0.000 0.874 182 T HN 0.026 nan 8.240 nan 0.000 0.466 183 V N 1.526 121.446 119.914 0.010 0.000 2.626 183 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 183 V C 2.751 178.855 176.094 0.016 0.000 1.067 183 V CA 1.641 63.941 62.300 0.000 0.000 1.081 183 V CB -1.342 30.465 31.823 -0.027 0.000 0.686 183 V HN 0.570 nan 8.190 nan 0.000 0.468 184 G N 1.592 110.413 108.800 0.036 0.000 2.480 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 184 G C 1.637 176.570 174.900 0.054 0.000 1.200 184 G CA 1.007 46.141 45.100 0.056 0.000 0.782 184 G HN 0.538 nan 8.290 nan 0.000 0.554 185 R N 0.272 120.808 120.500 0.060 0.000 2.093 185 R HA 0.198 4.538 4.340 -0.000 0.000 0.224 185 R C 2.516 178.838 176.300 0.037 0.000 1.101 185 R CA 0.697 56.825 56.100 0.046 0.000 0.979 185 R CB -0.854 29.473 30.300 0.045 0.000 0.877 185 R HN 0.414 nan 8.270 nan 0.000 0.441 186 I N 1.522 122.114 120.570 0.036 0.000 2.151 186 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 186 I C 2.078 178.214 176.117 0.031 0.000 1.080 186 I CA 1.194 62.513 61.300 0.031 0.000 1.339 186 I CB -0.292 37.724 38.000 0.027 0.000 1.039 186 I HN 0.023 nan 8.210 nan 0.000 0.409 187 L N 0.453 121.693 121.223 0.028 0.000 2.187 187 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 187 L C 2.206 179.095 176.870 0.031 0.000 1.100 187 L CA 1.796 56.652 54.840 0.027 0.000 0.765 187 L CB -0.772 41.299 42.059 0.020 0.000 0.904 187 L HN 0.164 nan 8.230 nan 0.000 0.437 188 K N -2.147 118.271 120.400 0.031 0.000 2.323 188 K HA 0.061 4.381 4.320 -0.000 0.000 0.197 188 K C 2.035 178.652 176.600 0.028 0.000 1.043 188 K CA 0.225 56.530 56.287 0.030 0.000 0.997 188 K CB 0.155 32.673 32.500 0.030 0.000 0.807 188 K HN 0.219 nan 8.250 nan 0.000 0.497 189 M N 0.737 120.355 119.600 0.029 0.000 2.062 189 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 189 M C 1.922 178.239 176.300 0.029 0.000 1.076 189 M CA 1.695 57.011 55.300 0.027 0.000 1.122 189 M CB -0.229 32.388 32.600 0.027 0.000 1.312 189 M HN 0.115 nan 8.290 nan 0.000 0.412 190 L N -0.394 120.851 121.223 0.037 0.000 2.261 190 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 190 L C 2.215 179.111 176.870 0.043 0.000 1.114 190 L CA 1.012 55.880 54.840 0.047 0.000 0.777 190 L CB -0.977 41.124 42.059 0.069 0.000 0.910 190 L HN 0.377 nan 8.230 nan 0.000 0.440 191 E N 1.166 121.388 120.200 0.037 0.000 2.033 191 E HA -0.255 4.094 4.350 -0.000 0.000 0.199 191 E C 1.731 178.346 176.600 0.026 0.000 1.011 191 E CA 2.035 58.455 56.400 0.033 0.000 0.815 191 E CB -0.010 29.708 29.700 0.030 0.000 0.755 191 E HN 0.357 nan 8.360 nan 0.000 0.451 192 D N 0.240 120.654 120.400 0.022 0.000 2.097 192 D HA -0.153 4.486 4.640 -0.000 0.000 0.195 192 D C 1.355 177.663 176.300 0.013 0.000 0.989 192 D CA 1.102 55.112 54.000 0.017 0.000 0.827 192 D CB -0.376 40.433 40.800 0.016 0.000 0.966 192 D HN 0.396 nan 8.370 nan 0.000 0.456 193 Q N 0.911 120.719 119.800 0.014 0.000 2.362 193 Q HA 0.034 4.374 4.340 -0.000 0.000 0.215 193 Q C -0.090 175.912 176.000 0.002 0.000 0.944 193 Q CA -0.140 55.667 55.803 0.006 0.000 0.964 193 Q CB -0.288 28.453 28.738 0.005 0.000 0.998 193 Q HN 0.212 nan 8.270 nan 0.000 0.488 194 N N -0.708 117.998 118.700 0.009 0.000 2.717 194 N HA -0.259 4.481 4.740 -0.000 0.000 0.248 194 N C 0.516 176.031 175.510 0.010 0.000 1.099 194 N CA 1.079 54.134 53.050 0.009 0.000 0.843 194 N CB -1.196 37.290 38.487 -0.002 0.000 1.155 194 N HN 0.412 nan 8.380 nan 0.000 0.580 195 L N -0.006 121.227 121.223 0.017 0.000 2.395 195 L HA 0.214 4.553 4.340 -0.000 0.000 0.218 195 L C 1.213 178.162 176.870 0.131 0.000 1.130 195 L CA 0.793 55.651 54.840 0.031 0.000 0.826 195 L CB 0.116 42.204 42.059 0.048 0.000 0.941 195 L HN 0.339 nan 8.230 nan 0.000 0.451 196 I N -1.605 119.021 120.570 0.093 0.000 2.882 196 I HA 0.293 4.462 4.170 -0.000 0.000 0.298 196 I C -1.137 175.009 176.117 0.048 0.000 1.462 196 I CA -0.352 60.999 61.300 0.086 0.000 1.000 196 I CB 2.312 40.367 38.000 0.093 0.000 1.340 196 I HN -0.043 nan 8.210 nan 0.000 0.462 197 S N 5.246 120.963 115.700 0.030 0.000 2.759 197 S HA 1.043 5.513 4.470 -0.000 0.000 0.310 197 S C -0.520 174.091 174.600 0.018 0.000 1.123 197 S CA -0.097 58.114 58.200 0.018 0.000 0.959 197 S CB 2.259 65.459 63.200 0.001 0.000 1.172 197 S HN 1.420 nan 8.310 nan 0.000 0.539 198 A N -0.346 122.495 122.820 0.034 0.000 2.588 198 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 198 A C -0.644 177.020 177.584 0.133 0.000 1.136 198 A CA -0.441 51.628 52.037 0.054 0.000 0.681 198 A CB 0.845 19.870 19.000 0.041 0.000 1.282 198 A HN 1.545 nan 8.150 nan 0.000 0.421 199 H N -0.806 118.256 119.070 -0.013 0.000 6.340 199 H HA 0.076 4.632 4.556 -0.000 0.000 0.894 199 H C 0.904 176.226 175.328 -0.011 0.000 1.977 199 H CA 0.943 56.986 56.048 -0.009 0.000 1.391 199 H CB -0.706 29.050 29.762 -0.010 0.000 4.727 199 H HN 2.468 nan 8.280 nan 0.000 0.697 200 G N 2.442 111.209 108.800 -0.054 0.000 3.246 200 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.227 200 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.227 200 G C 0.588 175.488 174.900 -0.000 0.000 1.291 200 G CA 0.942 46.011 45.100 -0.051 0.000 0.900 200 G HN 0.593 nan 8.290 nan 0.000 0.538 201 K N 2.344 122.770 120.400 0.044 0.000 2.262 201 K HA 0.422 4.741 4.320 -0.000 0.000 0.288 201 K C -0.820 175.792 176.600 0.021 0.000 1.090 201 K CA 0.200 56.509 56.287 0.037 0.000 0.918 201 K CB 0.210 32.748 32.500 0.064 0.000 1.139 201 K HN 0.152 nan 8.250 nan 0.000 0.462 202 T N 5.982 120.534 114.554 -0.004 0.000 2.771 202 T HA 0.335 4.685 4.350 -0.000 0.000 0.291 202 T C 0.245 174.916 174.700 -0.048 0.000 0.954 202 T CA -0.479 61.612 62.100 -0.015 0.000 1.045 202 T CB 0.299 69.162 68.868 -0.009 0.000 0.917 202 T HN 0.486 nan 8.240 nan 0.000 0.484 203 I N 3.863 124.389 120.570 -0.073 0.000 2.304 203 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 203 I C 0.061 176.164 176.117 -0.023 0.000 1.018 203 I CA -0.791 60.438 61.300 -0.119 0.000 1.260 203 I CB 1.331 39.175 38.000 -0.260 0.000 1.390 203 I HN 0.232 nan 8.210 nan 0.000 0.475 204 V N 8.021 127.936 119.914 0.002 0.000 2.313 204 V HA 0.042 4.162 4.120 -0.000 0.000 0.252 204 V C 0.546 176.736 176.094 0.160 0.000 1.112 204 V CA -0.365 61.976 62.300 0.068 0.000 0.984 204 V CB 0.893 32.694 31.823 -0.036 0.000 1.157 204 V HN 0.443 nan 8.190 nan 0.000 0.493 205 V N 7.142 127.163 119.914 0.177 0.000 2.382 205 V HA 0.149 4.269 4.120 -0.000 0.000 0.250 205 V C -0.213 176.030 176.094 0.248 0.000 1.069 205 V CA 0.791 63.188 62.300 0.163 0.000 1.130 205 V CB -1.295 30.588 31.823 0.100 0.000 1.165 205 V HN 0.724 nan 8.190 nan 0.000 0.483 206 Y N 0.000 120.314 120.300 0.024 0.000 2.660 206 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 206 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 206 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758