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 2vhu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD CIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK 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 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 I N -0.638 119.818 120.570 -0.189 0.000 2.581 2 I HA 0.542 4.711 4.170 -0.002 0.000 0.288 2 I C -0.887 175.020 176.117 -0.351 0.000 1.047 2 I CA -0.183 61.025 61.300 -0.153 0.000 1.374 2 I CB 0.755 38.715 38.000 -0.066 0.000 1.423 2 I HN 0.617 nan 8.210 nan 0.000 0.549 3 H N 5.983 125.014 119.070 -0.065 0.000 2.569 3 H HA 0.596 5.150 4.556 -0.002 0.000 0.357 3 H C -0.743 174.343 175.328 -0.404 0.000 1.153 3 H CA -0.656 55.255 56.048 -0.229 0.000 1.193 3 H CB 2.411 32.041 29.762 -0.221 0.000 1.602 3 H HN 0.522 nan 8.280 nan 0.000 0.523 4 L N 2.574 123.552 121.223 -0.409 0.000 2.334 4 L HA 0.438 4.777 4.340 -0.002 0.000 0.273 4 L C -1.144 175.364 176.870 -0.603 0.000 1.013 4 L CA -0.828 53.795 54.840 -0.363 0.000 0.816 4 L CB 1.060 43.029 42.059 -0.149 0.000 1.278 4 L HN 0.484 nan 8.230 nan 0.000 0.431 5 Y N -0.560 119.802 120.300 0.103 0.000 2.504 5 Y HA 0.360 4.909 4.550 -0.002 0.000 0.344 5 Y C -0.513 175.431 175.900 0.074 0.000 1.023 5 Y CA -1.491 56.679 58.100 0.117 0.000 1.020 5 Y CB 1.619 40.192 38.460 0.189 0.000 1.282 5 Y HN 0.619 nan 8.280 nan 0.000 0.454 6 D N 0.212 120.757 120.400 0.241 0.000 2.549 6 D HA 0.566 5.205 4.640 -0.002 0.000 0.270 6 D C 1.136 177.546 176.300 0.183 0.000 1.181 6 D CA -0.382 53.713 54.000 0.158 0.000 1.070 6 D CB 0.599 41.461 40.800 0.103 0.000 1.154 6 D HN 0.582 nan 8.370 nan 0.000 0.602 7 A N -0.141 122.750 122.820 0.118 0.000 1.940 7 A HA -0.305 4.014 4.320 -0.002 0.000 0.221 7 A C 1.873 179.554 177.584 0.161 0.000 1.190 7 A CA 1.964 54.078 52.037 0.128 0.000 0.647 7 A CB -0.819 18.226 19.000 0.076 0.000 0.821 7 A HN 0.557 nan 8.150 nan 0.000 0.457 8 K N -0.331 120.146 120.400 0.128 0.000 2.007 8 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 8 K C 2.550 179.223 176.600 0.122 0.000 1.047 8 K CA 1.552 57.901 56.287 0.104 0.000 0.937 8 K CB -0.304 32.241 32.500 0.076 0.000 0.718 8 K HN 0.682 nan 8.250 nan 0.000 0.438 9 S N 1.117 116.921 115.700 0.173 0.000 2.382 9 S HA -0.182 4.287 4.470 -0.002 0.000 0.228 9 S C 1.958 176.695 174.600 0.228 0.000 1.027 9 S CA 0.886 59.217 58.200 0.219 0.000 0.991 9 S CB -0.682 62.689 63.200 0.285 0.000 0.823 9 S HN 0.288 nan 8.310 nan 0.000 0.469 10 F N 3.286 123.280 119.950 0.073 0.000 2.095 10 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 10 F C 2.579 178.309 175.800 -0.116 0.000 1.104 10 F CA 1.036 58.930 58.000 -0.177 0.000 1.232 10 F CB -1.003 37.892 39.000 -0.175 0.000 0.987 10 F HN 0.282 nan 8.300 nan 0.000 0.475 11 A N 0.029 122.822 122.820 -0.046 0.000 1.972 11 A HA -0.205 4.113 4.320 -0.002 0.000 0.219 11 A C 2.247 179.748 177.584 -0.139 0.000 1.169 11 A CA 1.809 53.774 52.037 -0.120 0.000 0.635 11 A CB -0.664 18.339 19.000 0.004 0.000 0.810 11 A HN 0.493 nan 8.150 nan 0.000 0.446 12 K N -1.049 119.307 120.400 -0.073 0.000 2.103 12 K HA -0.024 4.294 4.320 -0.002 0.000 0.204 12 K C 1.916 178.466 176.600 -0.082 0.000 1.052 12 K CA 1.138 57.396 56.287 -0.047 0.000 0.945 12 K CB -0.285 32.221 32.500 0.010 0.000 0.722 12 K HN 0.432 nan 8.250 nan 0.000 0.443 13 L N 1.385 122.519 121.223 -0.149 0.000 2.005 13 L HA -0.136 4.202 4.340 -0.002 0.000 0.207 13 L C 2.232 178.966 176.870 -0.227 0.000 1.072 13 L CA 1.593 56.327 54.840 -0.176 0.000 0.744 13 L CB -0.207 41.687 42.059 -0.275 0.000 0.895 13 L HN -0.005 nan 8.230 nan 0.000 0.433 14 R N 0.031 120.288 120.500 -0.405 0.000 2.091 14 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 14 R C 2.228 178.469 176.300 -0.099 0.000 1.136 14 R CA 1.400 57.309 56.100 -0.318 0.000 0.959 14 R CB -1.221 28.799 30.300 -0.466 0.000 0.856 14 R HN 0.574 nan 8.270 nan 0.000 0.437 15 A N 1.142 123.900 122.820 -0.104 0.000 1.892 15 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 15 A C 2.406 180.030 177.584 0.067 0.000 1.188 15 A CA 2.178 54.200 52.037 -0.026 0.000 0.631 15 A CB -0.651 18.316 19.000 -0.057 0.000 0.822 15 A HN 0.388 nan 8.150 nan 0.000 0.447 16 A N -1.034 121.804 122.820 0.029 0.000 1.898 16 A HA -0.182 4.136 4.320 -0.002 0.000 0.216 16 A C 2.121 179.766 177.584 0.102 0.000 1.181 16 A CA 1.648 53.725 52.037 0.067 0.000 0.620 16 A CB -0.589 18.437 19.000 0.043 0.000 0.819 16 A HN 0.647 nan 8.150 nan 0.000 0.442 17 Q N -1.925 117.912 119.800 0.062 0.000 2.096 17 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 17 Q C 1.995 178.062 176.000 0.112 0.000 0.982 17 Q CA 1.965 57.801 55.803 0.054 0.000 0.850 17 Q CB -0.401 28.330 28.738 -0.012 0.000 0.901 17 Q HN 0.816 nan 8.270 nan 0.000 0.422 18 Y N 0.760 121.087 120.300 0.046 0.000 2.128 18 Y HA -0.305 4.244 4.550 -0.002 0.000 0.284 18 Y C 2.256 178.280 175.900 0.208 0.000 1.154 18 Y CA 1.582 59.774 58.100 0.154 0.000 1.149 18 Y CB -0.405 38.121 38.460 0.110 0.000 0.976 18 Y HN 0.119 nan 8.280 nan 0.000 0.505 19 A N 0.274 123.295 122.820 0.335 0.000 1.940 19 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 19 A C 2.358 180.025 177.584 0.139 0.000 1.176 19 A CA 1.862 54.039 52.037 0.234 0.000 0.631 19 A CB -1.479 17.627 19.000 0.177 0.000 0.814 19 A HN 0.604 nan 8.150 nan 0.000 0.446 20 A N -2.111 120.787 122.820 0.131 0.000 2.070 20 A HA 0.067 4.386 4.320 -0.002 0.000 0.220 20 A C 1.903 179.504 177.584 0.029 0.000 1.159 20 A CA 1.527 53.635 52.037 0.117 0.000 0.656 20 A CB -0.473 18.594 19.000 0.111 0.000 0.800 20 A HN 0.685 nan 8.150 nan 0.000 0.453 21 F N -1.583 118.260 119.950 -0.178 0.000 2.419 21 F HA 0.140 4.666 4.527 -0.002 0.000 0.283 21 F C 2.378 177.977 175.800 -0.335 0.000 1.044 21 F CA 1.040 58.848 58.000 -0.320 0.000 1.376 21 F CB 0.093 38.784 39.000 -0.514 0.000 1.131 21 F HN 0.267 nan 8.300 nan 0.000 0.585 22 H N -1.041 117.964 119.070 -0.108 0.000 2.415 22 H HA 0.064 4.619 4.556 -0.002 0.000 0.297 22 H C 1.924 177.193 175.328 -0.099 0.000 1.048 22 H CA 2.017 57.976 56.048 -0.148 0.000 1.365 22 H CB -0.238 29.383 29.762 -0.235 0.000 1.421 22 H HN 0.353 nan 8.280 nan 0.000 0.533 23 T N -2.569 112.034 114.554 0.081 0.000 2.964 23 T HA 0.057 4.406 4.350 -0.002 0.000 0.249 23 T C 0.526 175.244 174.700 0.030 0.000 1.000 23 T CA -0.344 61.797 62.100 0.069 0.000 0.992 23 T CB 0.169 69.106 68.868 0.115 0.000 1.087 23 T HN -0.120 nan 8.240 nan 0.000 0.489 24 D N 2.686 123.102 120.400 0.027 0.000 2.472 24 D HA 0.485 5.124 4.640 -0.002 0.000 0.237 24 D C 0.373 176.675 176.300 0.002 0.000 1.141 24 D CA 0.445 54.464 54.000 0.031 0.000 0.875 24 D CB 0.724 41.564 40.800 0.066 0.000 1.192 24 D HN 0.610 nan 8.370 nan 0.000 0.450 25 A N 3.697 126.529 122.820 0.020 0.000 2.511 25 A HA 0.293 4.612 4.320 -0.002 0.000 0.242 25 A C -2.101 175.492 177.584 0.015 0.000 1.069 25 A CA -0.948 51.097 52.037 0.014 0.000 0.763 25 A CB -0.166 18.850 19.000 0.027 0.000 1.001 25 A HN 0.365 nan 8.150 nan 0.000 0.498 26 P HA 0.256 nan 4.420 nan 0.000 0.265 26 P C 1.093 178.421 177.300 0.047 0.000 1.193 26 P CA 1.691 64.790 63.100 -0.002 0.000 0.765 26 P CB 0.666 32.361 31.700 -0.008 0.000 0.823 27 G N 2.298 111.143 108.800 0.075 0.000 2.205 27 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.261 27 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.261 27 G C 1.306 176.333 174.900 0.212 0.000 0.980 27 G CA 0.690 45.873 45.100 0.138 0.000 0.632 27 G HN 0.582 nan 8.290 nan 0.000 0.533 28 S N -1.231 114.572 115.700 0.172 0.000 2.402 28 S HA -0.085 4.384 4.470 -0.002 0.000 0.229 28 S C 1.858 176.585 174.600 0.211 0.000 1.021 28 S CA 1.413 59.708 58.200 0.158 0.000 0.974 28 S CB -0.449 62.812 63.200 0.102 0.000 0.800 28 S HN 0.742 nan 8.310 nan 0.000 0.484 29 W N 1.536 122.882 121.300 0.077 0.000 2.381 29 W HA -0.070 4.590 4.660 -0.000 0.000 0.301 29 W C 1.863 178.456 176.519 0.122 0.000 1.205 29 W CA 0.813 58.206 57.345 0.079 0.000 1.285 29 W CB -0.679 28.814 29.460 0.055 0.000 1.133 29 W HN 0.368 nan 8.180 nan 0.000 0.521 30 F N 2.394 122.523 119.950 0.298 0.000 2.069 30 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 30 F C 2.098 177.934 175.800 0.060 0.000 1.113 30 F CA 2.626 60.721 58.000 0.159 0.000 1.214 30 F CB -0.873 38.191 39.000 0.108 0.000 0.978 30 F HN -0.255 nan 8.300 nan 0.000 0.474 31 D N -0.819 119.608 120.400 0.045 0.000 2.106 31 D HA -0.267 4.372 4.640 -0.002 0.000 0.191 31 D C 2.376 178.582 176.300 -0.158 0.000 0.997 31 D CA 1.803 55.745 54.000 -0.098 0.000 0.834 31 D CB -0.994 39.825 40.800 0.032 0.000 0.956 31 D HN 0.482 nan 8.370 nan 0.000 0.448 32 H N 0.467 119.429 119.070 -0.181 0.000 2.289 32 H HA -0.158 4.397 4.556 -0.002 0.000 0.296 32 H C 1.990 177.135 175.328 -0.304 0.000 1.091 32 H CA 2.750 58.647 56.048 -0.252 0.000 1.274 32 H CB -0.004 29.553 29.762 -0.342 0.000 1.364 32 H HN 0.274 nan 8.280 nan 0.000 0.490 33 T N -2.010 112.347 114.554 -0.328 0.000 2.867 33 T HA -0.059 4.289 4.350 -0.002 0.000 0.268 33 T C 2.331 176.767 174.700 -0.439 0.000 1.057 33 T CA 1.262 63.127 62.100 -0.392 0.000 1.136 33 T CB -0.509 68.196 68.868 -0.273 0.000 0.874 33 T HN 0.175 nan 8.240 nan 0.000 0.466 34 S N 1.288 116.687 115.700 -0.503 0.000 2.399 34 S HA 0.067 4.536 4.470 -0.002 0.000 0.231 34 S C 2.312 176.712 174.600 -0.333 0.000 1.022 34 S CA 1.008 58.930 58.200 -0.464 0.000 0.983 34 S CB -0.991 61.870 63.200 -0.564 0.000 0.803 34 S HN 0.795 nan 8.310 nan 0.000 0.480 35 G N 1.435 110.024 108.800 -0.351 0.000 2.434 35 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.214 35 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.214 35 G C 1.460 176.178 174.900 -0.304 0.000 1.202 35 G CA 0.958 45.874 45.100 -0.306 0.000 0.788 35 G HN 0.405 nan 8.290 nan 0.000 0.539 36 V N 0.968 120.639 119.914 -0.407 0.000 2.324 36 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 36 V C 2.942 178.910 176.094 -0.209 0.000 1.060 36 V CA 1.675 63.788 62.300 -0.312 0.000 1.042 36 V CB -0.489 31.125 31.823 -0.348 0.000 0.650 36 V HN 0.318 nan 8.190 nan 0.000 0.450 37 L N 0.155 121.245 121.223 -0.221 0.000 2.005 37 L HA -0.196 4.142 4.340 -0.002 0.000 0.207 37 L C 2.764 179.572 176.870 -0.103 0.000 1.072 37 L CA 2.228 56.982 54.840 -0.144 0.000 0.744 37 L CB -0.688 41.279 42.059 -0.153 0.000 0.895 37 L HN 0.542 nan 8.230 nan 0.000 0.433 38 E N -0.122 120.004 120.200 -0.124 0.000 2.204 38 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 38 E C 1.822 178.376 176.600 -0.076 0.000 0.989 38 E CA 1.363 57.708 56.400 -0.091 0.000 0.824 38 E CB -0.183 29.457 29.700 -0.099 0.000 0.756 38 E HN 0.471 nan 8.360 nan 0.000 0.477 39 S N 0.401 116.046 115.700 -0.093 0.000 2.631 39 S HA 0.131 4.600 4.470 -0.002 0.000 0.217 39 S C 0.646 175.213 174.600 -0.055 0.000 0.958 39 S CA -0.471 57.684 58.200 -0.075 0.000 0.920 39 S CB 0.137 63.282 63.200 -0.092 0.000 0.776 39 S HN 0.081 nan 8.310 nan 0.000 0.517 40 V N 3.729 123.614 119.914 -0.049 0.000 2.555 40 V HA 0.132 4.251 4.120 -0.002 0.000 0.286 40 V C 0.480 176.567 176.094 -0.012 0.000 1.044 40 V CA -0.760 61.525 62.300 -0.025 0.000 1.026 40 V CB 0.711 32.524 31.823 -0.017 0.000 0.981 40 V HN 0.630 nan 8.190 nan 0.000 0.480 41 E N 3.492 123.693 120.200 0.001 0.000 2.292 41 E HA 0.144 4.493 4.350 -0.002 0.000 0.265 41 E C -0.377 176.234 176.600 0.019 0.000 1.093 41 E CA -0.604 55.801 56.400 0.010 0.000 0.922 41 E CB -0.117 29.593 29.700 0.018 0.000 1.001 41 E HN 0.808 nan 8.360 nan 0.000 0.444 42 D N 2.823 123.231 120.400 0.012 0.000 2.515 42 D HA 0.148 4.787 4.640 -0.002 0.000 0.232 42 D C 1.159 177.478 176.300 0.032 0.000 1.157 42 D CA 0.683 54.692 54.000 0.016 0.000 0.871 42 D CB 0.596 41.402 40.800 0.010 0.000 1.200 42 D HN 0.687 nan 8.370 nan 0.000 0.466 43 G N 1.180 110.000 108.800 0.032 0.000 2.345 43 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 43 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 43 G C 0.489 175.414 174.900 0.041 0.000 1.058 43 G CA 0.075 45.213 45.100 0.063 0.000 0.632 43 G HN 0.865 nan 8.290 nan 0.000 0.508 44 T N 4.560 119.128 114.554 0.023 0.000 2.908 44 T HA 0.440 4.789 4.350 -0.002 0.000 0.301 44 T C -2.218 172.385 174.700 -0.161 0.000 1.019 44 T CA 0.094 62.158 62.100 -0.060 0.000 1.152 44 T CB 1.284 70.151 68.868 -0.003 0.000 0.966 44 T HN 0.244 nan 8.240 nan 0.000 0.540 45 P HA 0.132 nan 4.420 nan 0.000 0.267 45 P C 0.751 177.992 177.300 -0.098 0.000 1.205 45 P CA -0.263 62.673 63.100 -0.273 0.000 0.765 45 P CB 0.580 32.007 31.700 -0.455 0.000 0.828 46 V N 1.275 121.192 119.914 0.005 0.000 3.539 46 V HA 0.406 4.525 4.120 -0.002 0.000 0.262 46 V C 0.049 176.242 176.094 0.164 0.000 1.381 46 V CA 0.305 62.692 62.300 0.146 0.000 1.060 46 V CB 0.027 31.991 31.823 0.233 0.000 0.842 46 V HN 0.277 nan 8.190 nan 0.000 0.445 47 L N 1.600 122.818 121.223 -0.008 0.000 2.505 47 L HA 0.929 5.267 4.340 -0.002 0.000 0.266 47 L C -0.639 176.176 176.870 -0.092 0.000 0.954 47 L CA -0.321 54.381 54.840 -0.230 0.000 0.852 47 L CB 1.661 43.413 42.059 -0.513 0.000 1.282 47 L HN 0.297 nan 8.230 nan 0.000 0.403 48 A N 5.901 128.635 122.820 -0.142 0.000 2.331 48 A HA 0.839 5.158 4.320 -0.002 0.000 0.320 48 A C -1.226 176.323 177.584 -0.059 0.000 1.138 48 A CA -0.438 51.559 52.037 -0.065 0.000 0.790 48 A CB 1.016 19.962 19.000 -0.090 0.000 1.206 48 A HN 0.790 nan 8.150 nan 0.000 0.470 49 I N 1.694 122.274 120.570 0.016 0.000 2.686 49 I HA 0.642 4.811 4.170 -0.002 0.000 0.295 49 I C 0.475 176.632 176.117 0.065 0.000 1.114 49 I CA -0.676 60.628 61.300 0.007 0.000 1.038 49 I CB 2.043 40.015 38.000 -0.047 0.000 1.238 49 I HN 0.749 nan 8.210 nan 0.000 0.420 50 G N 6.054 114.900 108.800 0.078 0.000 2.380 50 G HA2 0.471 4.430 3.960 -0.002 0.000 0.262 50 G HA3 0.471 4.430 3.960 -0.002 0.000 0.262 50 G C -0.072 174.950 174.900 0.204 0.000 1.243 50 G CA -0.292 44.884 45.100 0.126 0.000 0.865 50 G HN 0.615 nan 8.290 nan 0.000 0.513 51 V N 1.027 121.069 119.914 0.213 0.000 3.556 51 V HA 0.467 4.586 4.120 -0.002 0.000 0.292 51 V C 1.570 177.842 176.094 0.298 0.000 1.030 51 V CA 0.042 62.524 62.300 0.304 0.000 1.009 51 V CB 1.091 33.064 31.823 0.250 0.000 1.242 51 V HN 0.802 nan 8.190 nan 0.000 0.431 52 E N 0.843 121.226 120.200 0.305 0.000 2.085 52 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 52 E C 2.030 178.620 176.600 -0.016 0.000 0.994 52 E CA 2.205 58.620 56.400 0.025 0.000 0.801 52 E CB -0.300 29.439 29.700 0.064 0.000 0.743 52 E HN 0.990 nan 8.360 nan 0.000 0.453 53 S N -1.548 114.161 115.700 0.015 0.000 2.419 53 S HA 0.010 4.478 4.470 -0.002 0.000 0.233 53 S C 1.761 176.339 174.600 -0.037 0.000 1.016 53 S CA 0.913 59.094 58.200 -0.032 0.000 0.974 53 S CB 0.130 63.288 63.200 -0.070 0.000 0.786 53 S HN 0.590 nan 8.310 nan 0.000 0.492 54 G N 0.887 109.682 108.800 -0.007 0.000 2.316 54 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.203 54 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.203 54 G C -0.357 174.543 174.900 -0.000 0.000 0.999 54 G CA -0.064 45.040 45.100 0.007 0.000 0.649 54 G HN 0.506 nan 8.290 nan 0.000 0.489 55 D N 1.210 121.575 120.400 -0.059 0.000 2.362 55 D HA 0.555 5.194 4.640 -0.002 0.000 0.238 55 D C 0.746 177.068 176.300 0.035 0.000 1.212 55 D CA 1.013 54.964 54.000 -0.080 0.000 0.902 55 D CB 1.069 41.671 40.800 -0.329 0.000 1.180 55 D HN 0.803 nan 8.370 nan 0.000 0.445 56 A N 0.399 123.270 122.820 0.084 0.000 2.337 56 A HA 0.707 5.026 4.320 -0.002 0.000 0.331 56 A C -0.122 177.562 177.584 0.167 0.000 1.137 56 A CA -0.770 51.334 52.037 0.112 0.000 0.807 56 A CB 0.738 19.775 19.000 0.061 0.000 1.250 56 A HN 0.550 nan 8.150 nan 0.000 0.468 57 I N -1.186 119.438 120.570 0.090 0.000 2.693 57 I HA 0.837 5.006 4.170 -0.002 0.000 0.303 57 I C -1.022 174.994 176.117 -0.168 0.000 1.025 57 I CA -1.125 60.141 61.300 -0.057 0.000 1.086 57 I CB 2.046 39.964 38.000 -0.137 0.000 1.268 57 I HN 0.229 nan 8.210 nan 0.000 0.440 58 V N 4.414 124.127 119.914 -0.336 0.000 2.540 58 V HA 0.501 4.620 4.120 -0.002 0.000 0.302 58 V C -0.702 175.123 176.094 -0.448 0.000 1.035 58 V CA -0.283 61.856 62.300 -0.268 0.000 0.873 58 V CB 1.546 33.250 31.823 -0.198 0.000 0.992 58 V HN 0.534 nan 8.190 nan 0.000 0.428 59 F N 2.960 122.832 119.950 -0.131 0.000 2.507 59 F HA 0.595 5.120 4.527 -0.002 0.000 0.327 59 F C 0.455 176.198 175.800 -0.094 0.000 1.068 59 F CA -0.756 57.180 58.000 -0.107 0.000 0.965 59 F CB 1.472 40.408 39.000 -0.106 0.000 1.192 59 F HN 0.658 nan 8.300 nan 0.000 0.476 60 D N 0.484 120.954 120.400 0.117 0.000 2.529 60 D HA 0.166 4.805 4.640 -0.002 0.000 0.273 60 D C 0.568 176.927 176.300 0.097 0.000 1.197 60 D CA -0.677 53.362 54.000 0.064 0.000 1.070 60 D CB 0.593 41.404 40.800 0.017 0.000 1.134 60 D HN 0.644 nan 8.370 nan 0.000 0.590 61 K N -0.645 119.793 120.400 0.063 0.000 2.360 61 K HA -0.084 4.235 4.320 -0.002 0.000 0.201 61 K C 0.387 177.009 176.600 0.036 0.000 1.046 61 K CA 1.053 57.374 56.287 0.056 0.000 0.945 61 K CB -0.623 31.890 32.500 0.021 0.000 0.750 61 K HN 0.287 nan 8.250 nan 0.000 0.464 62 N N 0.836 119.559 118.700 0.039 0.000 2.279 62 N HA 0.237 4.976 4.740 -0.002 0.000 0.226 62 N C -0.625 174.916 175.510 0.051 0.000 1.126 62 N CA 0.319 53.387 53.050 0.029 0.000 0.846 62 N CB 1.027 39.526 38.487 0.021 0.000 1.050 62 N HN 0.328 nan 8.380 nan 0.000 0.502 63 A N 0.218 123.086 122.820 0.079 0.000 2.745 63 A HA -0.223 4.096 4.320 -0.002 0.000 0.296 63 A C -0.047 177.701 177.584 0.272 0.000 1.500 63 A CA 0.812 52.916 52.037 0.112 0.000 0.766 63 A CB -1.229 17.742 19.000 -0.049 0.000 1.030 63 A HN 0.294 nan 8.150 nan 0.000 0.489 64 Q N -0.142 119.796 119.800 0.231 0.000 2.256 64 Q HA 0.394 4.733 4.340 -0.002 0.000 0.257 64 Q C 0.563 176.589 176.000 0.044 0.000 0.936 64 Q CA -0.497 55.395 55.803 0.147 0.000 0.903 64 Q CB 1.100 29.869 28.738 0.051 0.000 1.263 64 Q HN 0.638 nan 8.270 nan 0.000 0.440 65 R N 1.613 122.028 120.500 -0.141 0.000 2.640 65 R HA 0.141 4.480 4.340 -0.002 0.000 0.270 65 R C -0.020 176.121 176.300 -0.266 0.000 1.024 65 R CA 0.292 56.127 56.100 -0.441 0.000 1.085 65 R CB 0.332 30.397 30.300 -0.392 0.000 0.963 65 R HN 0.493 nan 8.270 nan 0.000 0.426 66 I N 4.149 124.540 120.570 -0.300 0.000 2.312 66 I HA 0.010 4.179 4.170 -0.002 0.000 0.290 66 I C 1.465 177.477 176.117 -0.175 0.000 1.008 66 I CA -0.348 60.844 61.300 -0.181 0.000 1.226 66 I CB 1.692 39.595 38.000 -0.163 0.000 1.371 66 I HN 0.537 nan 8.210 nan 0.000 0.468 67 V N 3.618 123.456 119.914 -0.127 0.000 2.379 67 V HA 0.271 4.390 4.120 -0.002 0.000 0.243 67 V C 0.883 176.933 176.094 -0.073 0.000 1.035 67 V CA 0.684 62.906 62.300 -0.130 0.000 1.035 67 V CB -0.579 31.180 31.823 -0.107 0.000 0.673 67 V HN 0.686 nan 8.190 nan 0.000 0.457 68 A N -0.914 121.897 122.820 -0.016 0.000 2.398 68 A HA 0.766 5.085 4.320 -0.002 0.000 0.301 68 A C -1.594 176.059 177.584 0.114 0.000 1.041 68 A CA -0.437 51.616 52.037 0.027 0.000 0.711 68 A CB 1.376 20.377 19.000 0.002 0.000 1.240 68 A HN 0.510 nan 8.150 nan 0.000 0.420 69 Y N 2.126 122.404 120.300 -0.037 0.000 2.332 69 Y HA 0.424 4.973 4.550 -0.002 0.000 0.325 69 Y C 0.005 175.894 175.900 -0.018 0.000 1.054 69 Y CA -0.486 57.597 58.100 -0.028 0.000 1.119 69 Y CB 1.382 39.823 38.460 -0.032 0.000 1.168 69 Y HN 0.733 nan 8.280 nan 0.000 0.439 70 K N 4.922 125.050 120.400 -0.454 0.000 2.451 70 K HA -0.013 4.306 4.320 -0.002 0.000 0.280 70 K C 0.142 176.505 176.600 -0.395 0.000 1.020 70 K CA -0.014 56.067 56.287 -0.343 0.000 1.008 70 K CB 0.540 32.866 32.500 -0.289 0.000 0.917 70 K HN 0.810 nan 8.250 nan 0.000 0.478 71 E N 3.850 123.954 120.200 -0.161 0.000 2.765 71 E HA -0.157 4.191 4.350 -0.002 0.000 0.256 71 E C -0.929 175.619 176.600 -0.087 0.000 0.935 71 E CA 1.080 57.437 56.400 -0.071 0.000 0.954 71 E CB 0.485 30.170 29.700 -0.026 0.000 0.908 71 E HN 0.349 nan 8.360 nan 0.000 0.500 72 K N 2.066 122.467 120.400 0.001 0.000 2.469 72 K HA 0.376 4.695 4.320 -0.002 0.000 0.254 72 K C -1.480 175.166 176.600 0.078 0.000 0.939 72 K CA -0.645 55.663 56.287 0.034 0.000 0.812 72 K CB 1.814 34.354 32.500 0.066 0.000 1.301 72 K HN 0.348 nan 8.250 nan 0.000 0.433 73 S N 1.027 116.761 115.700 0.056 0.000 2.566 73 S HA 0.658 5.127 4.470 -0.002 0.000 0.298 73 S C -1.353 173.281 174.600 0.057 0.000 1.083 73 S CA -0.771 57.464 58.200 0.058 0.000 0.978 73 S CB 1.929 65.154 63.200 0.041 0.000 1.073 73 S HN 0.315 nan 8.310 nan 0.000 0.491 74 V N 2.117 122.068 119.914 0.061 0.000 2.686 74 V HA 0.422 4.541 4.120 -0.002 0.000 0.306 74 V C -0.657 175.465 176.094 0.046 0.000 1.065 74 V CA -0.904 61.429 62.300 0.054 0.000 0.894 74 V CB 1.966 33.827 31.823 0.064 0.000 1.004 74 V HN 0.735 nan 8.190 nan 0.000 0.424 75 K N 3.045 123.465 120.400 0.034 0.000 2.248 75 K HA 0.709 5.028 4.320 -0.002 0.000 0.281 75 K C 0.222 176.836 176.600 0.022 0.000 1.054 75 K CA -0.139 56.163 56.287 0.025 0.000 0.903 75 K CB 1.639 34.149 32.500 0.018 0.000 1.077 75 K HN 0.880 nan 8.250 nan 0.000 0.474 76 A N 2.202 125.033 122.820 0.018 0.000 2.313 76 A HA 0.029 4.348 4.320 -0.002 0.000 0.261 76 A C 1.262 178.842 177.584 -0.005 0.000 1.090 76 A CA -0.226 51.816 52.037 0.008 0.000 0.807 76 A CB 0.399 19.397 19.000 -0.003 0.000 1.055 76 A HN 0.982 nan 8.150 nan 0.000 0.492 77 E N -0.173 120.021 120.200 -0.011 0.000 2.171 77 E HA -0.265 4.084 4.350 -0.002 0.000 0.197 77 E C 0.914 177.493 176.600 -0.036 0.000 0.997 77 E CA 1.654 58.043 56.400 -0.017 0.000 0.810 77 E CB -0.038 29.654 29.700 -0.013 0.000 0.738 77 E HN 0.772 nan 8.360 nan 0.000 0.467 78 D N -0.903 119.461 120.400 -0.059 0.000 2.190 78 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 78 D C 1.363 177.639 176.300 -0.040 0.000 0.992 78 D CA 1.781 55.739 54.000 -0.070 0.000 0.854 78 D CB -0.215 40.530 40.800 -0.091 0.000 0.936 78 D HN 0.460 nan 8.370 nan 0.000 0.462 79 G N -0.807 107.979 108.800 -0.024 0.000 2.194 79 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.236 79 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.236 79 G C 0.376 175.272 174.900 -0.006 0.000 0.987 79 G CA 0.684 45.777 45.100 -0.012 0.000 0.635 79 G HN 0.664 nan 8.290 nan 0.000 0.520 80 S N -0.584 115.110 115.700 -0.010 0.000 2.592 80 S HA 0.703 5.171 4.470 -0.002 0.000 0.271 80 S C 0.083 174.692 174.600 0.015 0.000 1.326 80 S CA -0.279 57.921 58.200 0.000 0.000 1.024 80 S CB 2.596 65.792 63.200 -0.007 0.000 0.921 80 S HN 0.980 nan 8.310 nan 0.000 0.527 81 V N 1.992 121.921 119.914 0.026 0.000 2.398 81 V HA 0.549 4.668 4.120 -0.002 0.000 0.286 81 V C 0.264 176.394 176.094 0.061 0.000 1.026 81 V CA -0.571 61.752 62.300 0.039 0.000 0.868 81 V CB 1.533 33.376 31.823 0.035 0.000 0.982 81 V HN 1.008 nan 8.190 nan 0.000 0.443 82 S N 3.877 119.623 115.700 0.076 0.000 2.489 82 S HA 0.741 5.210 4.470 -0.002 0.000 0.291 82 S C -0.914 173.745 174.600 0.097 0.000 1.151 82 S CA -0.445 57.822 58.200 0.113 0.000 1.082 82 S CB 1.500 64.782 63.200 0.137 0.000 1.019 82 S HN 0.686 nan 8.310 nan 0.000 0.492 83 V N 5.862 125.836 119.914 0.099 0.000 2.733 83 V HA 0.739 4.858 4.120 -0.002 0.000 0.306 83 V C -1.456 174.680 176.094 0.071 0.000 1.084 83 V CA -0.365 61.984 62.300 0.082 0.000 0.905 83 V CB 1.972 33.837 31.823 0.069 0.000 1.010 83 V HN 0.748 nan 8.190 nan 0.000 0.424 84 V N 6.579 126.556 119.914 0.105 0.000 2.531 84 V HA 0.647 4.766 4.120 -0.002 0.000 0.301 84 V C -0.577 175.654 176.094 0.229 0.000 1.034 84 V CA -0.436 61.931 62.300 0.112 0.000 0.865 84 V CB 1.675 33.530 31.823 0.054 0.000 0.995 84 V HN 0.925 nan 8.190 nan 0.000 0.424 85 Q N 3.454 123.358 119.800 0.173 0.000 2.268 85 Q HA 0.651 4.990 4.340 -0.002 0.000 0.266 85 Q C -2.300 173.786 176.000 0.144 0.000 1.006 85 Q CA -0.370 55.548 55.803 0.192 0.000 0.824 85 Q CB 2.684 31.479 28.738 0.094 0.000 1.306 85 Q HN 0.579 nan 8.270 nan 0.000 0.424 86 V N 3.132 123.154 119.914 0.179 0.000 2.495 86 V HA 0.582 4.701 4.120 -0.002 0.000 0.298 86 V C -0.658 175.479 176.094 0.072 0.000 1.031 86 V CA -0.583 61.776 62.300 0.098 0.000 0.871 86 V CB 1.761 33.618 31.823 0.056 0.000 0.988 86 V HN 0.804 nan 8.190 nan 0.000 0.432 87 E N 2.972 123.203 120.200 0.053 0.000 2.290 87 E HA 0.437 4.786 4.350 -0.002 0.000 0.274 87 E C -0.353 176.267 176.600 0.034 0.000 0.889 87 E CA -0.598 55.825 56.400 0.039 0.000 0.760 87 E CB 1.203 30.934 29.700 0.052 0.000 1.206 87 E HN 0.745 nan 8.360 nan 0.000 0.419 88 N N 2.403 121.096 118.700 -0.012 0.000 2.741 88 N HA -0.240 4.499 4.740 -0.002 0.000 0.251 88 N C 0.502 175.861 175.510 -0.252 0.000 1.112 88 N CA 1.475 54.497 53.050 -0.048 0.000 0.750 88 N CB -1.140 37.386 38.487 0.066 0.000 1.119 88 N HN 0.878 nan 8.380 nan 0.000 0.561 89 G N -2.762 105.860 108.800 -0.296 0.000 2.159 89 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.256 89 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.256 89 G C -0.029 174.448 174.900 -0.705 0.000 0.977 89 G CA 0.362 45.146 45.100 -0.527 0.000 0.652 89 G HN 0.441 nan 8.290 nan 0.000 0.531 90 F N -0.699 119.223 119.950 -0.046 0.000 2.577 90 F HA 0.663 5.189 4.527 -0.002 0.000 0.318 90 F C 0.578 176.359 175.800 -0.033 0.000 1.065 90 F CA -1.259 56.716 58.000 -0.042 0.000 0.929 90 F CB 1.798 40.785 39.000 -0.021 0.000 1.237 90 F HN 0.019 nan 8.300 nan 0.000 0.468 91 M N 3.136 122.840 119.600 0.173 0.000 2.220 91 M HA 0.123 4.602 4.480 -0.002 0.000 0.343 91 M C 0.680 177.031 176.300 0.085 0.000 1.470 91 M CA -0.083 55.266 55.300 0.081 0.000 1.161 91 M CB 0.858 33.478 32.600 0.034 0.000 1.737 91 M HN 0.727 nan 8.290 nan 0.000 0.464 92 K N 3.466 123.913 120.400 0.078 0.000 2.137 92 K HA 0.089 4.408 4.320 -0.002 0.000 0.202 92 K C -0.183 176.447 176.600 0.050 0.000 1.052 92 K CA 1.359 57.685 56.287 0.064 0.000 0.961 92 K CB 0.510 33.048 32.500 0.062 0.000 0.741 92 K HN 0.741 nan 8.250 nan 0.000 0.452 93 Q N -1.128 118.702 119.800 0.051 0.000 2.305 93 Q HA 0.530 4.869 4.340 -0.002 0.000 0.271 93 Q C -0.936 175.083 176.000 0.031 0.000 1.046 93 Q CA -0.463 55.367 55.803 0.046 0.000 0.798 93 Q CB 2.395 31.165 28.738 0.052 0.000 1.286 93 Q HN 0.350 nan 8.270 nan 0.000 0.435 94 G N 1.352 110.171 108.800 0.031 0.000 2.346 94 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.294 94 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.294 94 G C -1.699 173.219 174.900 0.030 0.000 1.294 94 G CA -0.886 44.210 45.100 -0.007 0.000 0.962 94 G HN 0.748 nan 8.290 nan 0.000 0.508 95 H N -0.209 118.886 119.070 0.041 0.000 2.670 95 H HA 0.739 5.293 4.556 -0.002 0.000 0.361 95 H C 0.040 175.385 175.328 0.027 0.000 1.169 95 H CA -0.795 55.277 56.048 0.040 0.000 1.198 95 H CB 1.390 31.181 29.762 0.049 0.000 1.700 95 H HN 0.658 nan 8.280 nan 0.000 0.542 96 R N 0.375 120.968 120.500 0.155 0.000 2.694 96 R HA 0.393 4.732 4.340 -0.002 0.000 0.268 96 R C 0.434 176.829 176.300 0.159 0.000 1.061 96 R CA 0.785 56.937 56.100 0.085 0.000 1.133 96 R CB 0.460 30.802 30.300 0.069 0.000 1.020 96 R HN 1.022 nan 8.270 nan 0.000 0.475 97 G N 1.204 110.009 108.800 0.007 0.000 2.447 97 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.220 97 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.220 97 G C -1.431 173.404 174.900 -0.108 0.000 1.261 97 G CA -0.811 44.265 45.100 -0.039 0.000 1.000 97 G HN 0.573 nan 8.290 nan 0.000 0.515 98 W N 0.267 121.662 121.300 0.158 0.000 2.238 98 W HA 0.579 5.238 4.660 -0.002 0.000 0.321 98 W C 1.454 178.066 176.519 0.155 0.000 1.293 98 W CA -0.385 57.034 57.345 0.123 0.000 1.204 98 W CB 0.596 30.124 29.460 0.115 0.000 1.167 98 W HN 0.405 nan 8.180 nan 0.000 0.553 99 L N 4.372 125.767 121.223 0.286 0.000 2.693 99 L HA 0.172 4.510 4.340 -0.002 0.000 0.235 99 L C 0.181 177.146 176.870 0.159 0.000 1.127 99 L CA -0.133 54.781 54.840 0.124 0.000 0.914 99 L CB -0.553 41.474 42.059 -0.053 0.000 1.193 99 L HN 0.273 nan 8.230 nan 0.000 0.502 100 V N -5.224 114.820 119.914 0.215 0.000 2.914 100 V HA 0.497 4.616 4.120 -0.002 0.000 0.314 100 V C -0.779 175.390 176.094 0.125 0.000 1.084 100 V CA -0.975 61.407 62.300 0.137 0.000 0.963 100 V CB 2.411 34.282 31.823 0.081 0.000 1.025 100 V HN -0.152 nan 8.190 nan 0.000 0.432 101 D N 2.167 122.616 120.400 0.081 0.000 2.346 101 D HA 0.308 4.947 4.640 -0.002 0.000 0.260 101 D C 0.684 176.984 176.300 0.000 0.000 1.252 101 D CA 0.313 54.353 54.000 0.065 0.000 0.895 101 D CB 1.157 41.996 40.800 0.064 0.000 1.097 101 D HN 0.667 nan 8.370 nan 0.000 0.489 102 L N 2.566 123.773 121.223 -0.026 0.000 2.463 102 L HA 0.003 4.341 4.340 -0.002 0.000 0.219 102 L C 2.163 179.001 176.870 -0.052 0.000 1.088 102 L CA 0.522 55.296 54.840 -0.111 0.000 0.849 102 L CB 0.007 41.910 42.059 -0.260 0.000 1.012 102 L HN 0.429 nan 8.230 nan 0.000 0.468 103 T N -2.729 111.840 114.554 0.027 0.000 3.065 103 T HA 0.541 4.890 4.350 -0.002 0.000 0.234 103 T C 1.056 175.750 174.700 -0.010 0.000 1.017 103 T CA 0.533 62.659 62.100 0.044 0.000 1.292 103 T CB 0.270 69.266 68.868 0.214 0.000 1.005 103 T HN 0.348 nan 8.240 nan 0.000 0.423 104 G N 0.529 109.364 108.800 0.058 0.000 2.295 104 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.195 104 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.195 104 G C 0.180 175.143 174.900 0.105 0.000 1.269 104 G CA 0.046 45.180 45.100 0.057 0.000 1.170 104 G HN 0.382 nan 8.290 nan 0.000 0.511 105 E N -0.449 119.802 120.200 0.086 0.000 2.463 105 E HA -0.019 4.330 4.350 -0.002 0.000 0.201 105 E C 0.657 177.243 176.600 -0.023 0.000 1.045 105 E CA 0.231 56.670 56.400 0.065 0.000 0.872 105 E CB -0.018 29.721 29.700 0.066 0.000 0.797 105 E HN 0.184 nan 8.360 nan 0.000 0.538 106 L N 1.569 122.818 121.223 0.043 0.000 2.302 106 L HA 0.138 4.477 4.340 -0.002 0.000 0.285 106 L C -0.336 176.625 176.870 0.151 0.000 1.090 106 L CA -0.395 54.506 54.840 0.102 0.000 0.866 106 L CB 0.579 42.734 42.059 0.160 0.000 1.244 106 L HN -0.215 nan 8.230 nan 0.000 0.435 107 V N 1.024 120.972 119.914 0.057 0.000 3.074 107 V HA 0.959 5.078 4.120 -0.002 0.000 0.314 107 V C 0.738 176.852 176.094 0.034 0.000 1.117 107 V CA -0.390 61.950 62.300 0.067 0.000 1.014 107 V CB 1.271 33.120 31.823 0.043 0.000 1.057 107 V HN 0.838 nan 8.190 nan 0.000 0.438 108 G N 0.134 108.949 108.800 0.025 0.000 2.198 108 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.257 108 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.257 108 G C 0.086 174.953 174.900 -0.055 0.000 1.042 108 G CA 0.153 45.248 45.100 -0.008 0.000 0.791 108 G HN 1.143 nan 8.290 nan 0.000 0.502 109 C N 0.206 119.446 119.300 -0.100 0.000 2.366 109 C HA 0.744 5.203 4.460 -0.002 0.000 0.345 109 C C 1.017 175.856 174.990 -0.252 0.000 1.209 109 C CA -0.220 58.681 59.018 -0.196 0.000 2.050 109 C CB 1.758 29.297 27.740 -0.335 0.000 2.359 109 C HN 0.507 nan 8.230 nan 0.000 0.527 110 S N 3.344 118.915 115.700 -0.215 0.000 2.665 110 S HA 0.282 4.751 4.470 -0.002 0.000 0.230 110 S C -2.607 171.903 174.600 -0.149 0.000 1.326 110 S CA -0.529 57.566 58.200 -0.175 0.000 1.055 110 S CB 0.099 63.217 63.200 -0.136 0.000 1.178 110 S HN 0.570 nan 8.310 nan 0.000 0.489 111 P HA 0.026 nan 4.420 nan 0.000 0.267 111 P C 0.112 177.321 177.300 -0.151 0.000 1.209 111 P CA -0.197 62.650 63.100 -0.420 0.000 0.763 111 P CB 0.485 31.585 31.700 -0.999 0.000 0.816 112 V N 5.687 125.525 119.914 -0.126 0.000 2.557 112 V HA -0.066 4.052 4.120 -0.002 0.000 0.301 112 V C 1.226 177.277 176.094 -0.072 0.000 1.026 112 V CA 0.770 62.948 62.300 -0.203 0.000 1.137 112 V CB 0.706 32.280 31.823 -0.415 0.000 0.917 112 V HN 0.417 nan 8.190 nan 0.000 0.484 113 V N 6.497 126.389 119.914 -0.035 0.000 2.672 113 V HA 0.587 4.706 4.120 -0.002 0.000 0.242 113 V C 0.848 176.936 176.094 -0.011 0.000 1.059 113 V CA 1.355 63.648 62.300 -0.011 0.000 1.081 113 V CB 0.550 32.359 31.823 -0.023 0.000 0.752 113 V HN 1.215 nan 8.190 nan 0.000 0.472 114 A N -0.481 122.348 122.820 0.015 0.000 2.602 114 A HA 0.763 5.082 4.320 -0.002 0.000 0.290 114 A C -1.123 176.528 177.584 0.112 0.000 1.114 114 A CA -0.506 51.550 52.037 0.032 0.000 0.683 114 A CB 1.642 20.626 19.000 -0.026 0.000 1.281 114 A HN 0.290 nan 8.150 nan 0.000 0.416 115 E N -0.159 120.119 120.200 0.129 0.000 2.275 115 E HA 0.669 5.017 4.350 -0.002 0.000 0.270 115 E C -2.168 174.597 176.600 0.275 0.000 0.882 115 E CA -0.367 56.139 56.400 0.178 0.000 0.758 115 E CB 1.576 31.312 29.700 0.062 0.000 1.195 115 E HN 0.722 nan 8.360 nan 0.000 0.419 116 F N 2.518 122.550 119.950 0.137 0.000 2.654 116 F HA 0.446 4.972 4.527 -0.002 0.000 0.314 116 F C 0.494 176.378 175.800 0.140 0.000 1.116 116 F CA 0.369 58.425 58.000 0.095 0.000 1.017 116 F CB 1.932 40.940 39.000 0.014 0.000 1.285 116 F HN 0.609 nan 8.300 nan 0.000 0.448 117 G N 2.511 110.950 108.800 -0.601 0.000 2.187 117 G HA2 0.103 4.062 3.960 -0.002 0.000 0.261 117 G HA3 0.103 4.062 3.960 -0.002 0.000 0.261 117 G C 1.193 175.926 174.900 -0.279 0.000 1.000 117 G CA 1.131 45.979 45.100 -0.420 0.000 0.718 117 G HN 2.413 nan 8.290 nan 0.000 0.519 118 G N -1.852 106.782 108.800 -0.277 0.000 2.141 118 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.242 118 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.242 118 G C 0.013 174.570 174.900 -0.571 0.000 0.982 118 G CA 0.738 45.605 45.100 -0.389 0.000 0.662 118 G HN 1.411 nan 8.290 nan 0.000 0.527 119 H N -0.478 118.523 119.070 -0.116 0.000 2.690 119 H HA 0.539 5.094 4.556 -0.002 0.000 0.368 119 H C 0.243 175.515 175.328 -0.093 0.000 1.150 119 H CA -0.710 55.210 56.048 -0.214 0.000 1.174 119 H CB 1.374 30.756 29.762 -0.633 0.000 1.684 119 H HN 0.212 nan 8.280 nan 0.000 0.538 120 R N 1.416 121.891 120.500 -0.042 0.000 2.404 120 R HA 0.348 4.687 4.340 -0.002 0.000 0.291 120 R C -0.879 175.343 176.300 -0.129 0.000 1.025 120 R CA -0.380 55.642 56.100 -0.131 0.000 0.991 120 R CB 0.898 30.897 30.300 -0.502 0.000 1.053 120 R HN 0.476 nan 8.270 nan 0.000 0.479 121 Y N 0.111 120.412 120.300 0.001 0.000 2.468 121 Y HA 0.493 5.042 4.550 -0.002 0.000 0.342 121 Y C 0.215 176.171 175.900 0.094 0.000 1.021 121 Y CA -0.913 57.254 58.100 0.112 0.000 1.079 121 Y CB 2.103 40.602 38.460 0.065 0.000 1.226 121 Y HN 0.603 nan 8.280 nan 0.000 0.460 122 A N 1.624 124.641 122.820 0.329 0.000 2.316 122 A HA 0.588 4.907 4.320 -0.002 0.000 0.284 122 A C 0.095 177.736 177.584 0.095 0.000 1.115 122 A CA -0.484 51.700 52.037 0.245 0.000 0.812 122 A CB 0.165 19.274 19.000 0.181 0.000 1.064 122 A HN 0.773 nan 8.150 nan 0.000 0.489 123 S N 1.002 116.710 115.700 0.014 0.000 2.641 123 S HA 0.800 5.269 4.470 -0.002 0.000 0.261 123 S C 0.756 175.336 174.600 -0.032 0.000 1.257 123 S CA 0.221 58.406 58.200 -0.025 0.000 0.983 123 S CB 0.740 63.904 63.200 -0.061 0.000 0.990 123 S HN 2.684 nan 8.310 nan 0.000 0.572 124 G N 0.027 108.816 108.800 -0.020 0.000 2.418 124 G HA2 0.072 4.031 3.960 -0.002 0.000 0.206 124 G HA3 0.072 4.031 3.960 -0.002 0.000 0.206 124 G C -0.796 174.101 174.900 -0.004 0.000 1.202 124 G CA -0.133 44.961 45.100 -0.010 0.000 1.061 124 G HN 1.208 nan 8.290 nan 0.000 0.563 125 M N 0.721 120.317 119.600 -0.008 0.000 2.205 125 M HA 0.721 5.200 4.480 -0.002 0.000 0.344 125 M C -0.535 175.758 176.300 -0.012 0.000 1.085 125 M CA -0.707 54.588 55.300 -0.008 0.000 1.001 125 M CB 1.686 34.283 32.600 -0.005 0.000 1.626 125 M HN 0.748 nan 8.290 nan 0.000 0.442 126 V N 7.308 127.212 119.914 -0.017 0.000 2.357 126 V HA 0.479 4.598 4.120 -0.002 0.000 0.284 126 V C -0.260 175.820 176.094 -0.023 0.000 1.018 126 V CA -0.559 61.729 62.300 -0.021 0.000 0.841 126 V CB 1.243 33.047 31.823 -0.032 0.000 0.991 126 V HN 0.794 nan 8.190 nan 0.000 0.437 127 I N 5.250 125.814 120.570 -0.011 0.000 2.321 127 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 127 I C -0.344 175.776 176.117 0.004 0.000 0.998 127 I CA -0.587 60.713 61.300 0.001 0.000 1.227 127 I CB 1.887 39.896 38.000 0.016 0.000 1.368 127 I HN 0.279 nan 8.210 nan 0.000 0.466 128 V N 6.154 126.065 119.914 -0.004 0.000 2.364 128 V HA 0.442 4.560 4.120 -0.002 0.000 0.272 128 V C 0.188 176.338 176.094 0.094 0.000 1.036 128 V CA 0.032 62.337 62.300 0.008 0.000 0.880 128 V CB 1.258 33.017 31.823 -0.106 0.000 0.991 128 V HN 0.853 nan 8.190 nan 0.000 0.460 129 T N 2.850 117.509 114.554 0.176 0.000 2.647 129 T HA 0.878 5.227 4.350 -0.002 0.000 0.295 129 T C -0.301 174.511 174.700 0.187 0.000 1.126 129 T CA 0.401 62.597 62.100 0.160 0.000 1.040 129 T CB 1.742 70.664 68.868 0.090 0.000 1.472 129 T HN 1.522 nan 8.240 nan 0.000 0.500 130 G N 1.381 110.239 108.800 0.097 0.000 2.347 130 G HA2 0.286 4.245 3.960 -0.002 0.000 0.341 130 G HA3 0.286 4.245 3.960 -0.002 0.000 0.341 130 G C -0.947 173.961 174.900 0.014 0.000 1.287 130 G CA -0.130 44.991 45.100 0.034 0.000 0.984 130 G HN 0.911 nan 8.290 nan 0.000 0.526 131 K N 0.708 121.092 120.400 -0.026 0.000 2.542 131 K HA 0.395 4.714 4.320 -0.002 0.000 0.276 131 K C 0.943 177.540 176.600 -0.004 0.000 0.963 131 K CA 0.678 56.952 56.287 -0.022 0.000 0.975 131 K CB -0.368 32.106 32.500 -0.043 0.000 0.901 131 K HN 1.899 nan 8.250 nan 0.000 0.506 132 G N 1.500 110.301 108.800 0.002 0.000 2.670 132 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.233 132 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.233 132 G C 0.108 175.021 174.900 0.020 0.000 1.251 132 G CA 0.210 45.318 45.100 0.013 0.000 0.849 132 G HN 0.979 nan 8.290 nan 0.000 0.588 133 N N -0.709 118.010 118.700 0.031 0.000 2.903 133 N HA -0.222 4.517 4.740 -0.002 0.000 0.308 133 N C 0.020 175.560 175.510 0.050 0.000 1.106 133 N CA 0.874 53.949 53.050 0.041 0.000 0.793 133 N CB -0.372 38.129 38.487 0.023 0.000 0.996 133 N HN 0.484 nan 8.380 nan 0.000 0.601 134 S N 1.864 117.618 115.700 0.089 0.000 2.584 134 S HA 0.412 4.881 4.470 -0.002 0.000 0.189 134 S C 0.308 175.048 174.600 0.232 0.000 0.869 134 S CA 0.488 58.748 58.200 0.100 0.000 1.097 134 S CB -0.336 62.870 63.200 0.009 0.000 1.677 134 S HN 1.011 nan 8.310 nan 0.000 0.460 135 G N 1.744 110.720 108.800 0.293 0.000 2.131 135 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.201 135 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.201 135 G C 0.650 175.784 174.900 0.391 0.000 1.000 135 G CA 0.476 45.834 45.100 0.429 0.000 0.680 135 G HN 0.563 nan 8.290 nan 0.000 0.514 136 K N -0.277 120.300 120.400 0.296 0.000 1.984 136 K HA 0.026 4.345 4.320 -0.002 0.000 0.209 136 K C 2.715 179.347 176.600 0.052 0.000 1.046 136 K CA 1.937 58.318 56.287 0.156 0.000 0.934 136 K CB -0.413 32.182 32.500 0.158 0.000 0.717 136 K HN 0.267 nan 8.250 nan 0.000 0.438 137 T N 1.594 116.213 114.554 0.110 0.000 2.665 137 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 137 T C -1.115 173.696 174.700 0.186 0.000 1.035 137 T CA 1.623 63.812 62.100 0.149 0.000 1.151 137 T CB -0.948 68.025 68.868 0.175 0.000 0.862 137 T HN 0.129 nan 8.240 nan 0.000 0.438 138 P HA -0.022 nan 4.420 nan 0.000 0.215 138 P C 1.686 178.976 177.300 -0.017 0.000 1.153 138 P CA 0.697 63.879 63.100 0.136 0.000 0.853 138 P CB -0.151 31.702 31.700 0.255 0.000 0.788 139 L N 0.062 121.199 121.223 -0.143 0.000 2.027 139 L HA -0.128 4.210 4.340 -0.002 0.000 0.206 139 L C 2.233 178.891 176.870 -0.353 0.000 1.074 139 L CA 1.430 56.040 54.840 -0.383 0.000 0.745 139 L CB -0.885 40.687 42.059 -0.812 0.000 0.898 139 L HN -0.126 nan 8.230 nan 0.000 0.433 140 V N -2.861 116.883 119.914 -0.284 0.000 2.392 140 V HA -0.307 3.812 4.120 -0.002 0.000 0.249 140 V C 2.391 178.232 176.094 -0.423 0.000 1.059 140 V CA 2.037 64.139 62.300 -0.330 0.000 1.051 140 V CB -1.279 30.378 31.823 -0.277 0.000 0.658 140 V HN 0.550 nan 8.190 nan 0.000 0.455 141 H N 0.805 119.724 119.070 -0.252 0.000 2.395 141 H HA 0.150 4.705 4.556 -0.002 0.000 0.299 141 H C 2.552 177.644 175.328 -0.393 0.000 1.070 141 H CA 1.740 57.609 56.048 -0.298 0.000 1.356 141 H CB -0.185 29.548 29.762 -0.049 0.000 1.401 141 H HN 0.597 nan 8.280 nan 0.000 0.524 142 A N 1.179 123.882 122.820 -0.195 0.000 1.902 142 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 142 A C 2.627 179.967 177.584 -0.406 0.000 1.181 142 A CA 0.951 52.835 52.037 -0.255 0.000 0.623 142 A CB -0.853 18.004 19.000 -0.239 0.000 0.818 142 A HN 0.286 nan 8.150 nan 0.000 0.443 143 L N -0.833 120.117 121.223 -0.455 0.000 2.027 143 L HA -0.091 4.248 4.340 -0.002 0.000 0.206 143 L C 2.754 179.268 176.870 -0.593 0.000 1.074 143 L CA 1.136 55.661 54.840 -0.526 0.000 0.745 143 L CB -0.653 41.133 42.059 -0.456 0.000 0.898 143 L HN 0.490 nan 8.230 nan 0.000 0.433 144 G N -0.865 107.524 108.800 -0.686 0.000 2.469 144 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.219 144 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.219 144 G C 1.490 175.856 174.900 -0.891 0.000 1.150 144 G CA 0.753 45.293 45.100 -0.933 0.000 0.763 144 G HN 0.328 nan 8.290 nan 0.000 0.561 145 E N 1.142 120.882 120.200 -0.766 0.000 2.047 145 E HA -0.033 4.316 4.350 -0.002 0.000 0.191 145 E C 2.861 179.278 176.600 -0.305 0.000 0.987 145 E CA 1.166 57.413 56.400 -0.255 0.000 0.799 145 E CB -0.450 29.205 29.700 -0.075 0.000 0.752 145 E HN 0.265 nan 8.360 nan 0.000 0.449 146 A N 1.402 123.901 122.820 -0.535 0.000 1.902 146 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 146 A C 2.457 179.653 177.584 -0.647 0.000 1.181 146 A CA 1.414 52.929 52.037 -0.870 0.000 0.623 146 A CB -0.693 17.303 19.000 -1.674 0.000 0.818 146 A HN 0.319 nan 8.150 nan 0.000 0.443 147 L N -0.854 120.043 121.223 -0.543 0.000 2.313 147 L HA -0.000 4.338 4.340 -0.002 0.000 0.214 147 L C 2.706 179.453 176.870 -0.205 0.000 1.119 147 L CA 0.595 55.222 54.840 -0.355 0.000 0.809 147 L CB -0.796 41.042 42.059 -0.368 0.000 0.933 147 L HN 0.469 nan 8.230 nan 0.000 0.449 148 G N -0.033 108.660 108.800 -0.179 0.000 2.440 148 G HA2 0.066 4.025 3.960 -0.002 0.000 0.218 148 G HA3 0.066 4.025 3.960 -0.002 0.000 0.218 148 G C 1.234 176.111 174.900 -0.039 0.000 1.154 148 G CA 0.921 45.984 45.100 -0.061 0.000 0.767 148 G HN 0.529 nan 8.290 nan 0.000 0.552 149 G N 0.428 109.200 108.800 -0.046 0.000 2.574 149 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.301 149 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.301 149 G C 1.168 176.081 174.900 0.021 0.000 1.166 149 G CA 0.876 45.978 45.100 0.003 0.000 0.971 149 G HN 0.535 nan 8.290 nan 0.000 0.542 150 K N 1.508 121.924 120.400 0.027 0.000 2.365 150 K HA 0.086 4.404 4.320 -0.002 0.000 0.199 150 K C 0.064 176.681 176.600 0.029 0.000 1.045 150 K CA 0.990 57.295 56.287 0.030 0.000 0.962 150 K CB -0.024 32.496 32.500 0.033 0.000 0.759 150 K HN 0.453 nan 8.250 nan 0.000 0.469 151 D N 1.238 121.654 120.400 0.026 0.000 2.217 151 D HA 0.163 4.801 4.640 -0.002 0.000 0.248 151 D C -0.268 176.050 176.300 0.030 0.000 1.008 151 D CA -0.344 53.674 54.000 0.031 0.000 0.914 151 D CB 1.318 42.136 40.800 0.031 0.000 1.182 151 D HN -0.143 nan 8.370 nan 0.000 0.451 152 K N 0.727 121.135 120.400 0.013 0.000 2.295 152 K HA 0.158 4.476 4.320 -0.002 0.000 0.270 152 K C -0.274 176.307 176.600 -0.033 0.000 1.011 152 K CA -0.302 55.959 56.287 -0.043 0.000 0.953 152 K CB 0.494 32.931 32.500 -0.105 0.000 0.956 152 K HN 0.427 nan 8.250 nan 0.000 0.477 153 Y N -1.011 119.224 120.300 -0.109 0.000 2.387 153 Y HA 0.611 5.159 4.550 -0.002 0.000 0.330 153 Y C -0.488 175.295 175.900 -0.194 0.000 1.133 153 Y CA -1.428 56.584 58.100 -0.147 0.000 1.152 153 Y CB 0.988 39.361 38.460 -0.144 0.000 1.215 153 Y HN 0.490 nan 8.280 nan 0.000 0.466 154 A N 2.269 125.006 122.820 -0.137 0.000 2.309 154 A HA 0.617 4.936 4.320 -0.002 0.000 0.298 154 A C -0.461 177.089 177.584 -0.057 0.000 1.165 154 A CA -0.560 51.324 52.037 -0.256 0.000 0.821 154 A CB 0.095 18.888 19.000 -0.344 0.000 1.102 154 A HN 0.815 nan 8.150 nan 0.000 0.500 155 T N 2.459 116.958 114.554 -0.092 0.000 2.809 155 T HA 0.451 4.800 4.350 -0.002 0.000 0.296 155 T C -0.486 174.200 174.700 -0.025 0.000 1.015 155 T CA -0.245 61.852 62.100 -0.004 0.000 0.954 155 T CB 0.887 69.791 68.868 0.060 0.000 0.950 155 T HN 0.392 nan 8.240 nan 0.000 0.450 156 V N 5.226 125.146 119.914 0.011 0.000 2.383 156 V HA 0.446 4.565 4.120 -0.002 0.000 0.275 156 V C 0.405 176.546 176.094 0.078 0.000 1.036 156 V CA -0.743 61.587 62.300 0.050 0.000 0.889 156 V CB 0.979 32.862 31.823 0.099 0.000 0.985 156 V HN 0.690 nan 8.190 nan 0.000 0.459 157 R N 3.984 124.482 120.500 -0.004 0.000 2.460 157 R HA 0.677 5.016 4.340 -0.002 0.000 0.303 157 R C -1.387 174.980 176.300 0.111 0.000 0.968 157 R CA -0.513 55.502 56.100 -0.141 0.000 0.889 157 R CB 1.965 31.805 30.300 -0.767 0.000 1.123 157 R HN 0.599 nan 8.270 nan 0.000 0.455 158 F N 0.265 120.260 119.950 0.076 0.000 2.623 158 F HA 0.340 4.866 4.527 -0.001 0.000 0.323 158 F C 0.131 175.993 175.800 0.104 0.000 1.158 158 F CA -0.254 57.748 58.000 0.003 0.000 1.030 158 F CB 1.935 40.629 39.000 -0.509 0.000 1.280 158 F HN 0.726 nan 8.300 nan 0.000 0.474 159 G N 3.990 112.426 108.800 -0.607 0.000 2.359 159 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.298 159 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.298 159 G C -0.674 174.025 174.900 -0.336 0.000 1.030 159 G CA 0.305 45.016 45.100 -0.649 0.000 1.149 159 G HN 0.565 nan 8.290 nan 0.000 0.512 160 E N -0.532 119.449 120.200 -0.364 0.000 2.317 160 E HA 0.397 4.745 4.350 -0.002 0.000 0.270 160 E C -2.467 173.860 176.600 -0.455 0.000 0.885 160 E CA -2.139 53.949 56.400 -0.520 0.000 0.760 160 E CB 2.186 31.314 29.700 -0.954 0.000 1.227 160 E HN 0.022 nan 8.360 nan 0.000 0.434 161 P HA 0.229 nan 4.420 nan 0.000 0.228 161 P C -0.493 176.692 177.300 -0.191 0.000 1.748 161 P CA 0.259 63.241 63.100 -0.197 0.000 0.909 161 P CB -0.148 31.470 31.700 -0.137 0.000 1.882 162 L N -0.767 120.298 121.223 -0.264 0.000 2.301 162 L HA 0.496 4.835 4.340 -0.002 0.000 0.264 162 L C 0.645 177.546 176.870 0.051 0.000 1.016 162 L CA -1.191 53.562 54.840 -0.144 0.000 0.821 162 L CB 1.814 43.721 42.059 -0.253 0.000 1.346 162 L HN -0.095 nan 8.230 nan 0.000 0.429 163 S N -0.263 115.495 115.700 0.096 0.000 2.549 163 S HA 0.416 4.885 4.470 -0.002 0.000 0.279 163 S C 0.988 175.692 174.600 0.173 0.000 1.321 163 S CA 0.187 58.450 58.200 0.105 0.000 1.054 163 S CB 0.994 64.230 63.200 0.059 0.000 0.899 163 S HN 1.138 nan 8.310 nan 0.000 0.497 164 G N 1.476 110.350 108.800 0.124 0.000 2.162 164 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 164 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 164 G C -0.164 174.792 174.900 0.093 0.000 0.976 164 G CA 0.356 45.508 45.100 0.087 0.000 0.655 164 G HN 0.835 nan 8.290 nan 0.000 0.533 165 Y N 0.996 121.300 120.300 0.006 0.000 2.436 165 Y HA 0.356 4.905 4.550 -0.002 0.000 0.343 165 Y C 0.992 176.898 175.900 0.009 0.000 1.008 165 Y CA -0.293 57.811 58.100 0.007 0.000 1.241 165 Y CB 0.600 39.041 38.460 -0.032 0.000 1.153 165 Y HN 0.307 nan 8.280 nan 0.000 0.521 166 N N 1.486 120.271 118.700 0.142 0.000 2.412 166 N HA -0.073 4.666 4.740 -0.002 0.000 0.254 166 N C 0.562 176.151 175.510 0.132 0.000 1.232 166 N CA 0.831 53.982 53.050 0.169 0.000 0.880 166 N CB 0.689 39.312 38.487 0.226 0.000 1.076 166 N HN 0.701 nan 8.380 nan 0.000 0.458 167 T N -1.389 113.207 114.554 0.071 0.000 3.091 167 T HA 0.124 4.473 4.350 -0.002 0.000 0.277 167 T C -0.125 174.661 174.700 0.143 0.000 0.996 167 T CA -0.554 61.465 62.100 -0.136 0.000 0.897 167 T CB -0.129 68.650 68.868 -0.148 0.000 1.109 167 T HN 0.468 nan 8.240 nan 0.000 0.534 168 D N 0.770 121.376 120.400 0.344 0.000 2.317 168 D HA 0.214 4.853 4.640 -0.002 0.000 0.234 168 D C 0.459 177.092 176.300 0.555 0.000 1.112 168 D CA -0.859 53.373 54.000 0.386 0.000 0.840 168 D CB 0.908 41.853 40.800 0.241 0.000 1.078 168 D HN 0.072 nan 8.370 nan 0.000 0.486 169 F N 4.988 125.193 119.950 0.425 0.000 2.120 169 F HA -0.270 4.255 4.527 -0.002 0.000 0.300 169 F C 1.671 177.572 175.800 0.168 0.000 1.095 169 F CA 1.481 59.637 58.000 0.261 0.000 1.249 169 F CB 0.020 39.161 39.000 0.236 0.000 0.995 169 F HN 0.370 nan 8.300 nan 0.000 0.480 170 N N 0.306 119.195 118.700 0.315 0.000 2.094 170 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 170 N C 1.967 177.510 175.510 0.056 0.000 1.023 170 N CA 1.811 54.967 53.050 0.177 0.000 0.857 170 N CB -0.798 37.814 38.487 0.208 0.000 1.013 170 N HN 0.230 nan 8.380 nan 0.000 0.426 171 V N 0.750 120.723 119.914 0.099 0.000 2.407 171 V HA -0.210 3.908 4.120 -0.002 0.000 0.248 171 V C 1.977 178.074 176.094 0.005 0.000 1.055 171 V CA 1.303 63.649 62.300 0.077 0.000 1.049 171 V CB -0.716 31.187 31.823 0.132 0.000 0.662 171 V HN 0.211 nan 8.190 nan 0.000 0.455 172 F N 1.795 121.584 119.950 -0.269 0.000 2.069 172 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 172 F C 2.438 177.944 175.800 -0.489 0.000 1.113 172 F CA 2.135 59.825 58.000 -0.517 0.000 1.214 172 F CB -0.800 37.469 39.000 -1.219 0.000 0.978 172 F HN 0.098 nan 8.300 nan 0.000 0.474 173 V N -1.123 118.343 119.914 -0.748 0.000 2.407 173 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 173 V C 2.232 178.086 176.094 -0.400 0.000 1.055 173 V CA 2.461 64.363 62.300 -0.663 0.000 1.049 173 V CB -0.988 30.593 31.823 -0.404 0.000 0.662 173 V HN 0.460 nan 8.190 nan 0.000 0.455 174 D N 0.375 120.653 120.400 -0.203 0.000 2.117 174 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 174 D C 1.858 178.017 176.300 -0.236 0.000 0.987 174 D CA 1.838 55.785 54.000 -0.088 0.000 0.829 174 D CB -0.163 40.678 40.800 0.069 0.000 0.961 174 D HN 0.550 nan 8.370 nan 0.000 0.460 175 D N 0.570 120.844 120.400 -0.210 0.000 2.104 175 D HA -0.151 4.488 4.640 -0.002 0.000 0.194 175 D C 2.243 178.383 176.300 -0.266 0.000 0.994 175 D CA 0.504 54.395 54.000 -0.182 0.000 0.830 175 D CB -0.182 40.564 40.800 -0.090 0.000 0.959 175 D HN 0.312 nan 8.370 nan 0.000 0.452 176 I N 1.421 121.737 120.570 -0.423 0.000 2.163 176 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 176 I C 2.589 178.492 176.117 -0.357 0.000 1.085 176 I CA 0.818 61.872 61.300 -0.411 0.000 1.347 176 I CB -1.540 36.115 38.000 -0.576 0.000 1.044 176 I HN -0.116 nan 8.210 nan 0.000 0.408 177 A N 1.410 123.931 122.820 -0.499 0.000 1.849 177 A HA -0.296 4.022 4.320 -0.002 0.000 0.217 177 A C 2.575 179.880 177.584 -0.465 0.000 1.202 177 A CA 2.532 54.182 52.037 -0.646 0.000 0.629 177 A CB -0.959 17.220 19.000 -1.368 0.000 0.834 177 A HN 0.433 nan 8.150 nan 0.000 0.447 178 R N -0.338 119.897 120.500 -0.441 0.000 2.103 178 R HA -0.153 4.186 4.340 -0.002 0.000 0.242 178 R C 2.193 178.465 176.300 -0.047 0.000 1.142 178 R CA 1.869 57.844 56.100 -0.209 0.000 0.960 178 R CB -0.489 29.727 30.300 -0.139 0.000 0.858 178 R HN 0.451 nan 8.270 nan 0.000 0.439 179 A N 0.832 123.631 122.820 -0.034 0.000 1.873 179 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 179 A C 2.254 179.920 177.584 0.137 0.000 1.186 179 A CA 1.615 53.716 52.037 0.107 0.000 0.616 179 A CB -0.428 18.577 19.000 0.009 0.000 0.823 179 A HN 0.407 nan 8.150 nan 0.000 0.442 180 M N -0.771 118.866 119.600 0.061 0.000 2.229 180 M HA -0.025 4.454 4.480 -0.002 0.000 0.264 180 M C 1.899 178.357 176.300 0.263 0.000 1.063 180 M CA 1.054 56.457 55.300 0.171 0.000 1.114 180 M CB -0.399 32.294 32.600 0.156 0.000 1.387 180 M HN 0.324 nan 8.290 nan 0.000 0.420 181 L N -0.492 120.822 121.223 0.152 0.000 2.291 181 L HA -0.153 4.186 4.340 -0.002 0.000 0.214 181 L C 1.821 178.725 176.870 0.057 0.000 1.120 181 L CA 1.115 56.047 54.840 0.154 0.000 0.799 181 L CB -0.114 41.976 42.059 0.050 0.000 0.925 181 L HN 0.387 nan 8.230 nan 0.000 0.446 182 Q N -2.187 117.606 119.800 -0.011 0.000 2.140 182 Q HA 0.237 4.576 4.340 -0.002 0.000 0.227 182 Q C -0.643 175.003 176.000 -0.590 0.000 0.798 182 Q CA -0.042 55.584 55.803 -0.295 0.000 0.987 182 Q CB 1.249 29.732 28.738 -0.426 0.000 1.161 182 Q HN 0.401 nan 8.270 nan 0.000 0.480 183 H N -0.729 118.493 119.070 0.252 0.000 2.954 183 H HA 0.232 4.787 4.556 -0.001 0.000 0.361 183 H C -0.137 175.071 175.328 -0.201 0.000 1.122 183 H CA -0.453 55.652 56.048 0.096 0.000 1.217 183 H CB 1.734 31.500 29.762 0.007 0.000 1.776 183 H HN -0.038 nan 8.280 nan 0.000 0.533 184 R N 1.484 121.576 120.500 -0.681 0.000 2.148 184 R HA 0.077 4.416 4.340 -0.002 0.000 0.223 184 R C -0.313 175.752 176.300 -0.392 0.000 1.088 184 R CA 0.751 56.180 56.100 -1.118 0.000 0.985 184 R CB 0.441 29.913 30.300 -1.381 0.000 0.880 184 R HN 0.232 nan 8.270 nan 0.000 0.451 185 V N 1.937 121.735 119.914 -0.192 0.000 2.443 185 V HA 0.406 4.525 4.120 -0.002 0.000 0.293 185 V C -0.597 175.479 176.094 -0.030 0.000 1.021 185 V CA -0.668 61.566 62.300 -0.110 0.000 0.848 185 V CB 1.721 33.484 31.823 -0.100 0.000 0.998 185 V HN 0.073 nan 8.190 nan 0.000 0.424 186 I N 4.359 124.902 120.570 -0.045 0.000 2.608 186 I HA 0.608 4.777 4.170 -0.002 0.000 0.295 186 I C -0.749 175.339 176.117 -0.048 0.000 1.049 186 I CA -0.860 60.429 61.300 -0.018 0.000 1.063 186 I CB 2.546 40.539 38.000 -0.012 0.000 1.248 186 I HN 0.291 nan 8.210 nan 0.000 0.424 187 V N 6.578 126.477 119.914 -0.025 0.000 2.540 187 V HA 0.503 4.621 4.120 -0.002 0.000 0.302 187 V C -0.317 175.761 176.094 -0.027 0.000 1.035 187 V CA -0.479 61.769 62.300 -0.087 0.000 0.873 187 V CB 2.013 33.726 31.823 -0.184 0.000 0.992 187 V HN 0.427 nan 8.190 nan 0.000 0.428 188 I N 4.141 124.708 120.570 -0.005 0.000 2.362 188 I HA 0.499 4.668 4.170 -0.002 0.000 0.289 188 I C -0.936 175.224 176.117 0.071 0.000 0.994 188 I CA -0.288 61.064 61.300 0.086 0.000 1.158 188 I CB 1.756 39.860 38.000 0.173 0.000 1.315 188 I HN 0.471 nan 8.210 nan 0.000 0.451 189 D N 4.725 125.197 120.400 0.120 0.000 2.402 189 D HA 0.409 5.048 4.640 -0.002 0.000 0.252 189 D C -1.156 175.303 176.300 0.265 0.000 1.294 189 D CA 0.110 54.211 54.000 0.168 0.000 0.948 189 D CB 1.665 42.589 40.800 0.208 0.000 1.202 189 D HN 0.438 nan 8.370 nan 0.000 0.561 190 S N 2.502 118.321 115.700 0.198 0.000 2.661 190 S HA 0.430 4.899 4.470 -0.002 0.000 0.285 190 S C -0.008 174.656 174.600 0.107 0.000 1.138 190 S CA -0.541 57.731 58.200 0.120 0.000 0.855 190 S CB 1.225 64.469 63.200 0.073 0.000 1.136 190 S HN 0.271 nan 8.310 nan 0.000 0.484 191 L N 2.815 124.097 121.223 0.099 0.000 2.592 191 L HA 0.366 4.705 4.340 -0.002 0.000 0.227 191 L C 2.162 179.101 176.870 0.116 0.000 1.127 191 L CA 0.726 55.636 54.840 0.117 0.000 0.884 191 L CB -0.550 41.577 42.059 0.113 0.000 1.065 191 L HN 0.770 nan 8.230 nan 0.000 0.457 192 K N -0.274 120.176 120.400 0.082 0.000 2.002 192 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 192 K C 1.399 178.040 176.600 0.068 0.000 1.048 192 K CA 1.760 58.081 56.287 0.055 0.000 0.930 192 K CB -0.114 32.394 32.500 0.014 0.000 0.714 192 K HN 0.235 nan 8.250 nan 0.000 0.438 193 N N 1.003 119.739 118.700 0.060 0.000 2.520 193 N HA -0.114 4.625 4.740 -0.002 0.000 0.185 193 N C 1.471 177.133 175.510 0.252 0.000 1.068 193 N CA 0.992 54.090 53.050 0.079 0.000 0.911 193 N CB 0.073 38.472 38.487 -0.146 0.000 0.961 193 N HN 0.334 nan 8.380 nan 0.000 0.446 194 V N -1.430 118.665 119.914 0.301 0.000 2.992 194 V HA 0.202 4.321 4.120 -0.002 0.000 0.250 194 V C 0.969 177.168 176.094 0.175 0.000 1.090 194 V CA 0.394 62.877 62.300 0.305 0.000 1.101 194 V CB 0.205 32.267 31.823 0.399 0.000 0.743 194 V HN -0.045 nan 8.190 nan 0.000 0.468 208 S N 4.457 120.101 115.700 -0.093 0.000 2.596 208 S HA 0.377 4.846 4.470 -0.002 0.000 0.260 208 S C 1.091 175.658 174.600 -0.054 0.000 1.336 208 S CA -0.700 57.419 58.200 -0.134 0.000 0.993 208 S CB 1.232 64.238 63.200 -0.322 0.000 0.923 208 S HN 0.761 nan 8.310 nan 0.000 0.567 209 R N 0.695 121.168 120.500 -0.046 0.000 2.120 209 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 209 R C 2.436 178.784 176.300 0.081 0.000 1.123 209 R CA 1.239 57.352 56.100 0.021 0.000 0.975 209 R CB -0.846 29.450 30.300 -0.007 0.000 0.866 209 R HN 0.839 nan 8.270 nan 0.000 0.446 210 G N 0.264 109.054 108.800 -0.016 0.000 2.403 210 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 210 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 210 G C 1.476 176.424 174.900 0.081 0.000 1.154 210 G CA 0.617 45.748 45.100 0.051 0.000 0.784 210 G HN 0.387 nan 8.290 nan 0.000 0.538 211 A N 0.281 122.984 122.820 -0.195 0.000 1.968 211 A HA 0.152 4.470 4.320 -0.002 0.000 0.217 211 A C 2.106 179.780 177.584 0.150 0.000 1.169 211 A CA 1.299 53.338 52.037 0.003 0.000 0.638 211 A CB -0.461 18.468 19.000 -0.118 0.000 0.812 211 A HN 0.394 nan 8.150 nan 0.000 0.446 212 F N 1.077 121.032 119.950 0.008 0.000 2.186 212 F HA -0.125 4.401 4.527 -0.002 0.000 0.299 212 F C 1.604 177.435 175.800 0.051 0.000 1.090 212 F CA 1.872 59.889 58.000 0.029 0.000 1.307 212 F CB -0.056 38.948 39.000 0.007 0.000 1.019 212 F HN 0.209 nan 8.300 nan 0.000 0.489 213 D N 0.387 120.879 120.400 0.154 0.000 2.117 213 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 213 D C 2.170 178.474 176.300 0.008 0.000 0.982 213 D CA 1.167 55.211 54.000 0.074 0.000 0.828 213 D CB -0.520 40.367 40.800 0.145 0.000 0.967 213 D HN 0.302 nan 8.370 nan 0.000 0.464 214 L N 0.523 121.798 121.223 0.086 0.000 2.027 214 L HA -0.107 4.232 4.340 -0.002 0.000 0.206 214 L C 2.046 178.917 176.870 0.001 0.000 1.074 214 L CA 1.255 56.134 54.840 0.066 0.000 0.745 214 L CB -0.568 41.601 42.059 0.183 0.000 0.898 214 L HN 0.033 nan 8.230 nan 0.000 0.433 215 L N -0.728 120.485 121.223 -0.017 0.000 2.021 215 L HA -0.268 4.071 4.340 -0.002 0.000 0.215 215 L C 2.468 179.250 176.870 -0.147 0.000 1.074 215 L CA 2.222 57.014 54.840 -0.081 0.000 0.760 215 L CB -1.382 40.599 42.059 -0.132 0.000 0.889 215 L HN 0.380 nan 8.230 nan 0.000 0.433 216 S N -0.732 114.821 115.700 -0.246 0.000 2.436 216 S HA -0.080 4.389 4.470 -0.002 0.000 0.228 216 S C 1.266 175.807 174.600 -0.099 0.000 1.014 216 S CA 0.883 58.946 58.200 -0.229 0.000 0.950 216 S CB 0.045 63.029 63.200 -0.360 0.000 0.784 216 S HN 0.495 nan 8.310 nan 0.000 0.504 217 D N 0.821 121.181 120.400 -0.066 0.000 2.379 217 D HA 0.199 4.838 4.640 -0.002 0.000 0.218 217 D C 1.710 177.999 176.300 -0.019 0.000 1.006 217 D CA 0.002 53.986 54.000 -0.028 0.000 0.893 217 D CB -0.316 40.469 40.800 -0.025 0.000 1.019 217 D HN 0.283 nan 8.370 nan 0.000 0.503 218 I N 1.758 122.309 120.570 -0.032 0.000 2.163 218 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 218 I C 2.208 178.330 176.117 0.009 0.000 1.085 218 I CA 1.855 63.139 61.300 -0.027 0.000 1.347 218 I CB -0.207 37.771 38.000 -0.037 0.000 1.044 218 I HN 0.014 nan 8.210 nan 0.000 0.408 219 G N -0.003 108.800 108.800 0.005 0.000 2.491 219 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.218 219 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.218 219 G C 1.720 176.643 174.900 0.038 0.000 1.180 219 G CA 0.917 46.025 45.100 0.012 0.000 0.774 219 G HN 0.601 nan 8.290 nan 0.000 0.562 220 A N 0.195 123.045 122.820 0.050 0.000 1.930 220 A HA 0.074 4.393 4.320 -0.002 0.000 0.217 220 A C 2.487 180.180 177.584 0.181 0.000 1.175 220 A CA 1.855 53.946 52.037 0.090 0.000 0.627 220 A CB -0.350 18.701 19.000 0.085 0.000 0.815 220 A HN 0.394 nan 8.150 nan 0.000 0.443 221 M N -0.447 119.266 119.600 0.188 0.000 2.065 221 M HA -0.201 4.278 4.480 -0.002 0.000 0.259 221 M C 2.545 179.115 176.300 0.449 0.000 1.069 221 M CA 1.771 57.285 55.300 0.358 0.000 1.110 221 M CB -0.406 32.247 32.600 0.089 0.000 1.328 221 M HN 0.481 nan 8.290 nan 0.000 0.405 222 A N 0.037 122.993 122.820 0.227 0.000 1.858 222 A HA -0.057 4.261 4.320 -0.002 0.000 0.216 222 A C 2.336 179.991 177.584 0.119 0.000 1.190 222 A CA 1.932 54.073 52.037 0.174 0.000 0.617 222 A CB -1.141 17.908 19.000 0.082 0.000 0.827 222 A HN 0.515 nan 8.150 nan 0.000 0.443 223 A N -0.672 122.181 122.820 0.055 0.000 1.972 223 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 223 A C 2.417 179.960 177.584 -0.068 0.000 1.169 223 A CA 2.077 54.079 52.037 -0.058 0.000 0.635 223 A CB -0.775 18.180 19.000 -0.074 0.000 0.810 223 A HN 0.448 nan 8.150 nan 0.000 0.446 224 S N -0.899 114.861 115.700 0.100 0.000 2.368 224 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 224 S C 2.095 176.793 174.600 0.162 0.000 1.029 224 S CA 1.561 59.857 58.200 0.160 0.000 0.988 224 S CB -0.241 63.079 63.200 0.200 0.000 0.838 224 S HN 0.647 nan 8.310 nan 0.000 0.462 225 R N 0.925 121.486 120.500 0.100 0.000 2.119 225 R HA 0.085 4.424 4.340 -0.002 0.000 0.222 225 R C 1.327 177.829 176.300 0.337 0.000 1.088 225 R CA 1.349 57.487 56.100 0.062 0.000 0.984 225 R CB -0.520 29.894 30.300 0.190 0.000 0.884 225 R HN 0.406 nan 8.270 nan 0.000 0.447 226 G N -0.890 108.053 108.800 0.239 0.000 2.141 226 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.231 226 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.231 226 G C 0.252 175.274 174.900 0.204 0.000 0.984 226 G CA 0.205 45.436 45.100 0.218 0.000 0.660 226 G HN 0.595 nan 8.290 nan 0.000 0.525 227 C N -1.046 118.352 119.300 0.163 0.000 2.349 227 C HA 0.916 5.374 4.460 -0.002 0.000 0.361 227 C C 0.705 175.690 174.990 -0.008 0.000 1.189 227 C CA -0.965 58.059 59.018 0.011 0.000 2.155 227 C CB 1.808 29.581 27.740 0.055 0.000 2.336 227 C HN 1.012 nan 8.230 nan 0.000 0.540 228 V N 1.944 121.824 119.914 -0.057 0.000 2.448 228 V HA 0.644 4.763 4.120 -0.002 0.000 0.295 228 V C -0.597 175.467 176.094 -0.050 0.000 1.025 228 V CA -0.216 62.057 62.300 -0.045 0.000 0.859 228 V CB 1.726 33.515 31.823 -0.057 0.000 0.988 228 V HN 0.905 nan 8.190 nan 0.000 0.431 229 V N 8.375 128.270 119.914 -0.032 0.000 2.370 229 V HA 0.490 4.609 4.120 -0.002 0.000 0.279 229 V C -0.036 176.029 176.094 -0.049 0.000 1.029 229 V CA -0.314 61.965 62.300 -0.035 0.000 0.870 229 V CB 1.454 33.267 31.823 -0.016 0.000 0.984 229 V HN 0.728 nan 8.190 nan 0.000 0.451 230 I N 5.020 125.543 120.570 -0.079 0.000 2.330 230 I HA 0.675 4.844 4.170 -0.002 0.000 0.286 230 I C 0.353 176.420 176.117 -0.083 0.000 1.025 230 I CA -0.059 61.177 61.300 -0.107 0.000 1.197 230 I CB 1.272 39.159 38.000 -0.189 0.000 1.358 230 I HN 0.656 nan 8.210 nan 0.000 0.467 231 A N 4.553 127.347 122.820 -0.043 0.000 2.365 231 A HA 0.780 5.099 4.320 -0.002 0.000 0.318 231 A C -0.152 177.430 177.584 -0.004 0.000 1.091 231 A CA -0.572 51.463 52.037 -0.003 0.000 0.763 231 A CB 1.430 20.455 19.000 0.042 0.000 1.248 231 A HN 0.631 nan 8.150 nan 0.000 0.442 232 S N 1.267 116.975 115.700 0.012 0.000 2.508 232 S HA 0.674 5.143 4.470 -0.002 0.000 0.284 232 S C -0.809 173.821 174.600 0.050 0.000 1.192 232 S CA -0.432 57.783 58.200 0.025 0.000 1.070 232 S CB 1.017 64.232 63.200 0.026 0.000 1.004 232 S HN 0.862 nan 8.310 nan 0.000 0.493 233 L N 3.700 124.957 121.223 0.057 0.000 2.401 233 L HA 0.460 4.799 4.340 -0.002 0.000 0.263 233 L C -0.801 176.106 176.870 0.063 0.000 1.004 233 L CA -0.280 54.596 54.840 0.059 0.000 0.881 233 L CB 1.004 43.096 42.059 0.054 0.000 1.219 233 L HN 0.720 nan 8.230 nan 0.000 0.441 234 N N 5.599 124.334 118.700 0.057 0.000 2.452 234 N HA 0.202 4.940 4.740 -0.002 0.000 0.266 234 N C -2.225 173.309 175.510 0.040 0.000 1.175 234 N CA -0.949 52.131 53.050 0.051 0.000 0.945 234 N CB 0.989 39.500 38.487 0.040 0.000 1.063 234 N HN 0.342 nan 8.380 nan 0.000 0.472 235 P HA 0.045 nan 4.420 nan 0.000 0.256 235 P C 0.636 177.949 177.300 0.022 0.000 1.688 235 P CA -0.121 62.997 63.100 0.029 0.000 1.162 235 P CB 0.088 31.804 31.700 0.027 0.000 1.870 236 T N 0.567 115.133 114.554 0.021 0.000 3.155 236 T HA -0.050 4.299 4.350 -0.002 0.000 0.264 236 T C 1.469 176.176 174.700 0.010 0.000 1.160 236 T CA 1.343 63.451 62.100 0.013 0.000 1.075 236 T CB -0.085 68.790 68.868 0.011 0.000 0.921 236 T HN 0.224 nan 8.240 nan 0.000 0.533 237 S N 1.655 117.362 115.700 0.013 0.000 2.331 237 S HA 0.111 4.580 4.470 -0.002 0.000 0.208 237 S C 0.701 175.305 174.600 0.007 0.000 1.032 237 S CA 0.458 58.664 58.200 0.010 0.000 0.991 237 S CB -0.107 63.100 63.200 0.013 0.000 0.980 237 S HN 0.547 nan 8.310 nan 0.000 0.433 238 N N 0.472 119.176 118.700 0.007 0.000 2.453 238 N HA 0.319 5.058 4.740 -0.002 0.000 0.290 238 N C 0.159 175.670 175.510 0.003 0.000 1.250 238 N CA -0.626 52.426 53.050 0.004 0.000 0.815 238 N CB 0.690 39.179 38.487 0.003 0.000 1.381 238 N HN 0.138 nan 8.380 nan 0.000 0.510 239 D N -0.096 120.304 120.400 0.000 0.000 2.097 239 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 239 D C 0.037 176.335 176.300 -0.003 0.000 0.984 239 D CA 1.612 55.610 54.000 -0.002 0.000 0.826 239 D CB 0.104 40.902 40.800 -0.004 0.000 0.973 239 D HN 0.443 nan 8.370 nan 0.000 0.460 240 D N -0.455 119.943 120.400 -0.002 0.000 1.905 240 D HA -0.027 4.612 4.640 -0.002 0.000 0.296 240 D C 1.870 178.170 176.300 -0.001 0.000 1.073 240 D CA 0.285 54.283 54.000 -0.003 0.000 0.957 240 D CB -0.851 39.948 40.800 -0.002 0.000 1.165 240 D HN 0.215 nan 8.370 nan 0.000 0.422 241 C N 0.346 119.646 119.300 0.000 0.000 2.466 241 C HA 0.073 4.532 4.460 -0.002 0.000 0.283 241 C C 1.797 176.790 174.990 0.004 0.000 1.472 241 C CA -0.167 58.852 59.018 0.001 0.000 1.765 241 C CB -1.412 26.329 27.740 0.001 0.000 1.724 241 C HN 0.280 nan 8.230 nan 0.000 0.560 242 I N 1.540 122.114 120.570 0.006 0.000 3.771 242 I HA 0.030 4.199 4.170 -0.002 0.000 0.327 242 I C 1.416 177.539 176.117 0.011 0.000 1.435 242 I CA 0.272 61.578 61.300 0.010 0.000 1.259 242 I CB -0.242 37.765 38.000 0.011 0.000 1.292 242 I HN 0.225 nan 8.210 nan 0.000 0.429 243 V N -2.695 117.224 119.914 0.008 0.000 3.647 243 V HA 0.212 4.331 4.120 -0.002 0.000 0.279 243 V C 1.303 177.403 176.094 0.010 0.000 1.314 243 V CA 0.670 62.975 62.300 0.009 0.000 1.125 243 V CB 0.154 31.978 31.823 0.002 0.000 0.907 243 V HN 0.375 nan 8.190 nan 0.000 0.434 244 E N -0.507 119.699 120.200 0.010 0.000 2.568 244 E HA 0.341 4.690 4.350 -0.002 0.000 0.220 244 E C 1.379 177.987 176.600 0.012 0.000 0.869 244 E CA 0.238 56.643 56.400 0.009 0.000 1.268 244 E CB 0.391 30.094 29.700 0.005 0.000 1.252 244 E HN 0.486 nan 8.360 nan 0.000 0.606 245 L N -0.359 120.873 121.223 0.014 0.000 2.463 245 L HA 0.224 4.563 4.340 -0.002 0.000 0.219 245 L C 1.800 178.684 176.870 0.023 0.000 1.088 245 L CA 0.427 55.277 54.840 0.018 0.000 0.849 245 L CB 0.457 42.526 42.059 0.017 0.000 1.012 245 L HN 0.072 nan 8.230 nan 0.000 0.468 246 V N -0.642 119.286 119.914 0.024 0.000 3.354 246 V HA -0.052 4.067 4.120 -0.002 0.000 0.258 246 V C 2.297 178.408 176.094 0.028 0.000 1.159 246 V CA 0.777 63.095 62.300 0.029 0.000 1.125 246 V CB 0.099 31.941 31.823 0.031 0.000 0.774 246 V HN 0.410 nan 8.190 nan 0.000 0.464 247 K N -0.102 120.312 120.400 0.024 0.000 2.366 247 K HA -0.084 4.235 4.320 -0.002 0.000 0.198 247 K C 1.636 178.246 176.600 0.017 0.000 1.044 247 K CA 1.295 57.595 56.287 0.022 0.000 0.973 247 K CB 0.102 32.614 32.500 0.020 0.000 0.767 247 K HN 0.519 nan 8.250 nan 0.000 0.475 248 E N -0.634 119.577 120.200 0.017 0.000 2.474 248 E HA 0.052 4.401 4.350 -0.002 0.000 0.194 248 E C 1.132 177.743 176.600 0.018 0.000 1.041 248 E CA 0.182 56.591 56.400 0.015 0.000 0.874 248 E CB 0.490 30.199 29.700 0.015 0.000 0.914 248 E HN 0.350 nan 8.360 nan 0.000 0.498 249 A N 0.114 122.948 122.820 0.023 0.000 2.169 249 A HA 0.022 4.341 4.320 -0.002 0.000 0.212 249 A C 1.923 179.516 177.584 0.015 0.000 1.153 249 A CA 0.607 52.658 52.037 0.024 0.000 0.756 249 A CB 0.204 19.225 19.000 0.035 0.000 0.813 249 A HN 0.080 nan 8.150 nan 0.000 0.471 250 S N -0.365 115.344 115.700 0.016 0.000 2.433 250 S HA 0.027 4.496 4.470 -0.002 0.000 0.216 250 S C 1.799 176.401 174.600 0.003 0.000 1.031 250 S CA 0.216 58.423 58.200 0.012 0.000 0.931 250 S CB -0.377 62.834 63.200 0.018 0.000 0.875 250 S HN 0.549 nan 8.310 nan 0.000 0.553 251 R N 1.216 121.718 120.500 0.003 0.000 2.294 251 R HA -0.104 4.235 4.340 -0.002 0.000 0.250 251 R C 2.285 178.581 176.300 -0.007 0.000 1.181 251 R CA 1.196 57.294 56.100 -0.004 0.000 1.016 251 R CB -0.335 29.964 30.300 -0.001 0.000 0.869 251 R HN 0.312 nan 8.270 nan 0.000 0.476 252 S N 0.166 115.864 115.700 -0.004 0.000 2.371 252 S HA 0.040 4.509 4.470 -0.002 0.000 0.219 252 S C 1.152 175.743 174.600 -0.015 0.000 1.040 252 S CA 0.415 58.611 58.200 -0.006 0.000 0.958 252 S CB 0.241 63.440 63.200 -0.002 0.000 0.860 252 S HN 0.338 nan 8.310 nan 0.000 0.487 253 N N 1.183 119.872 118.700 -0.019 0.000 2.238 253 N HA 0.257 4.996 4.740 -0.002 0.000 0.222 253 N C -0.816 174.682 175.510 -0.020 0.000 1.133 253 N CA 0.025 53.059 53.050 -0.027 0.000 0.854 253 N CB 0.934 39.395 38.487 -0.043 0.000 1.041 253 N HN 0.121 nan 8.380 nan 0.000 0.510 254 S N -0.155 115.534 115.700 -0.017 0.000 2.489 254 S HA 0.254 4.723 4.470 -0.002 0.000 0.291 254 S C 1.199 175.782 174.600 -0.028 0.000 1.151 254 S CA -0.449 57.740 58.200 -0.018 0.000 1.082 254 S CB 2.140 65.332 63.200 -0.014 0.000 1.019 254 S HN 0.118 nan 8.310 nan 0.000 0.492 255 T N 2.132 116.668 114.554 -0.030 0.000 2.851 255 T HA 0.074 4.423 4.350 -0.002 0.000 0.262 255 T C 0.527 175.195 174.700 -0.053 0.000 1.043 255 T CA 0.726 62.798 62.100 -0.046 0.000 1.140 255 T CB 0.117 68.960 68.868 -0.041 0.000 0.872 255 T HN 0.484 nan 8.240 nan 0.000 0.446 256 S N -0.099 115.581 115.700 -0.033 0.000 2.570 256 S HA 0.705 5.174 4.470 -0.002 0.000 0.286 256 S C -1.184 173.402 174.600 -0.024 0.000 1.099 256 S CA -0.776 57.405 58.200 -0.033 0.000 0.913 256 S CB 2.118 65.317 63.200 -0.002 0.000 1.085 256 S HN 0.172 nan 8.310 nan 0.000 0.480 257 L N 1.960 123.166 121.223 -0.029 0.000 2.346 257 L HA 0.710 5.048 4.340 -0.002 0.000 0.274 257 L C -1.303 175.565 176.870 -0.004 0.000 1.007 257 L CA -0.742 54.092 54.840 -0.010 0.000 0.818 257 L CB 1.896 43.951 42.059 -0.007 0.000 1.284 257 L HN 0.386 nan 8.230 nan 0.000 0.424 258 V N 5.062 124.991 119.914 0.026 0.000 2.357 258 V HA 0.434 4.553 4.120 -0.002 0.000 0.281 258 V C -0.441 175.780 176.094 0.212 0.000 1.015 258 V CA -0.377 61.963 62.300 0.066 0.000 0.827 258 V CB 1.729 33.535 31.823 -0.029 0.000 1.018 258 V HN 0.526 nan 8.190 nan 0.000 0.432 259 I N 4.564 125.286 120.570 0.253 0.000 2.465 259 I HA 0.645 4.814 4.170 -0.002 0.000 0.291 259 I C 0.622 176.856 176.117 0.194 0.000 1.014 259 I CA -0.167 61.280 61.300 0.245 0.000 1.093 259 I CB 2.222 40.277 38.000 0.092 0.000 1.267 259 I HN 0.688 nan 8.210 nan 0.000 0.431 260 S N 4.427 120.085 115.700 -0.070 0.000 2.579 260 S HA 0.393 4.862 4.470 -0.002 0.000 0.275 260 S C 0.284 174.675 174.600 -0.349 0.000 1.345 260 S CA -0.047 57.750 58.200 -0.673 0.000 1.031 260 S CB 0.987 63.547 63.200 -1.067 0.000 0.892 260 S HN 0.780 nan 8.310 nan 0.000 0.529 261 T N -1.522 112.806 114.554 -0.377 0.000 2.889 261 T HA 0.454 4.802 4.350 -0.002 0.000 0.278 261 T C 0.133 174.715 174.700 -0.197 0.000 0.995 261 T CA -0.256 61.719 62.100 -0.209 0.000 0.966 261 T CB 0.514 69.293 68.868 -0.148 0.000 1.237 261 T HN 0.611 nan 8.240 nan 0.000 0.591 262 D N -0.550 119.776 120.400 -0.124 0.000 2.349 262 D HA 0.107 4.746 4.640 -0.002 0.000 0.224 262 D C 0.316 176.562 176.300 -0.089 0.000 1.029 262 D CA -0.110 53.832 54.000 -0.098 0.000 0.879 262 D CB -0.540 40.222 40.800 -0.063 0.000 0.906 262 D HN 0.313 nan 8.370 nan 0.000 0.528 263 V N 1.838 121.690 119.914 -0.104 0.000 2.350 263 V HA 0.100 4.218 4.120 -0.002 0.000 0.276 263 V C 0.090 176.121 176.094 -0.104 0.000 1.028 263 V CA -1.082 61.172 62.300 -0.077 0.000 0.860 263 V CB 1.128 32.922 31.823 -0.050 0.000 0.990 263 V HN 0.019 nan 8.190 nan 0.000 0.453 264 D N 4.206 124.569 120.400 -0.063 0.000 2.648 264 D HA 0.140 4.779 4.640 -0.002 0.000 0.229 264 D C 1.355 177.640 176.300 -0.025 0.000 1.119 264 D CA 1.860 55.836 54.000 -0.040 0.000 0.850 264 D CB 0.885 41.694 40.800 0.016 0.000 1.169 264 D HN 1.038 nan 8.370 nan 0.000 0.489 265 G N 2.321 111.105 108.800 -0.025 0.000 2.184 265 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.264 265 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.264 265 G C 0.336 175.267 174.900 0.052 0.000 0.975 265 G CA 0.549 45.684 45.100 0.058 0.000 0.642 265 G HN 0.612 nan 8.290 nan 0.000 0.536 266 E N -0.666 119.448 120.200 -0.144 0.000 2.191 266 E HA 0.608 4.957 4.350 -0.002 0.000 0.274 266 E C -0.819 175.592 176.600 -0.315 0.000 0.948 266 E CA -1.116 55.237 56.400 -0.079 0.000 0.802 266 E CB 0.928 30.593 29.700 -0.058 0.000 1.137 266 E HN 0.262 nan 8.360 nan 0.000 0.397 267 W N 1.493 122.786 121.300 -0.011 0.000 3.033 267 W HA 0.320 4.979 4.660 -0.002 0.000 0.336 267 W C -0.545 175.953 176.519 -0.036 0.000 1.173 267 W CA -0.673 56.659 57.345 -0.022 0.000 1.185 267 W CB 1.473 30.917 29.460 -0.026 0.000 1.425 267 W HN 0.269 nan 8.180 nan 0.000 0.536 268 Q N 1.506 121.410 119.800 0.174 0.000 2.282 268 Q HA 0.586 4.925 4.340 -0.002 0.000 0.260 268 Q C -1.002 174.988 176.000 -0.017 0.000 0.964 268 Q CA -0.916 54.909 55.803 0.037 0.000 0.880 268 Q CB 2.746 31.487 28.738 0.005 0.000 1.286 268 Q HN 0.312 nan 8.270 nan 0.000 0.445 269 V N 4.141 123.927 119.914 -0.213 0.000 2.384 269 V HA 0.355 4.473 4.120 -0.002 0.000 0.287 269 V C -0.562 175.354 176.094 -0.298 0.000 1.020 269 V CA -0.646 61.463 62.300 -0.318 0.000 0.850 269 V CB 1.359 32.777 31.823 -0.675 0.000 0.987 269 V HN 0.560 nan 8.190 nan 0.000 0.436 270 L N 4.753 125.878 121.223 -0.163 0.000 2.298 270 L HA 0.615 4.954 4.340 -0.002 0.000 0.284 270 L C 0.306 177.102 176.870 -0.123 0.000 1.013 270 L CA 0.317 55.080 54.840 -0.128 0.000 0.824 270 L CB 1.959 43.972 42.059 -0.077 0.000 1.221 270 L HN 0.605 nan 8.230 nan 0.000 0.418 271 T N 2.936 117.402 114.554 -0.146 0.000 2.829 271 T HA 0.505 4.854 4.350 -0.002 0.000 0.280 271 T C -0.066 174.502 174.700 -0.219 0.000 0.999 271 T CA -0.723 61.276 62.100 -0.169 0.000 0.983 271 T CB 1.182 69.935 68.868 -0.191 0.000 0.968 271 T HN 0.353 nan 8.240 nan 0.000 0.446 272 R N 1.765 122.138 120.500 -0.213 0.000 2.202 272 R HA 0.312 4.651 4.340 -0.002 0.000 0.334 272 R C 1.333 177.395 176.300 -0.397 0.000 1.036 272 R CA -0.301 55.657 56.100 -0.237 0.000 0.878 272 R CB 0.533 30.744 30.300 -0.150 0.000 1.067 272 R HN 0.767 nan 8.270 nan 0.000 0.457 273 T N -0.888 113.350 114.554 -0.528 0.000 3.107 273 T HA 0.282 4.630 4.350 -0.002 0.000 0.249 273 T C 0.855 175.281 174.700 -0.457 0.000 1.096 273 T CA 0.157 61.724 62.100 -0.888 0.000 1.012 273 T CB 0.413 68.622 68.868 -1.098 0.000 0.977 273 T HN 0.739 nan 8.240 nan 0.000 0.527 274 G N 0.851 109.492 108.800 -0.266 0.000 2.369 274 G HA2 0.153 4.112 3.960 -0.002 0.000 0.307 274 G HA3 0.153 4.112 3.960 -0.002 0.000 0.307 274 G C -1.482 173.361 174.900 -0.095 0.000 1.327 274 G CA -0.866 44.141 45.100 -0.155 0.000 0.963 274 G HN 0.358 nan 8.290 nan 0.000 0.590 275 E N 0.293 120.456 120.200 -0.062 0.000 2.491 275 E HA 0.366 4.715 4.350 -0.002 0.000 0.250 275 E C 1.490 178.084 176.600 -0.009 0.000 1.061 275 E CA 1.270 57.654 56.400 -0.027 0.000 0.942 275 E CB -0.429 29.265 29.700 -0.010 0.000 0.957 275 E HN 2.330 nan 8.360 nan 0.000 0.480 276 G N 3.959 112.761 108.800 0.002 0.000 2.189 276 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.267 276 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.267 276 G C 0.320 175.231 174.900 0.018 0.000 0.975 276 G CA 0.547 45.663 45.100 0.026 0.000 0.644 276 G HN 0.485 nan 8.290 nan 0.000 0.537 277 L N -0.543 120.675 121.223 -0.007 0.000 2.490 277 L HA 0.489 4.828 4.340 -0.002 0.000 0.245 277 L C 1.199 178.058 176.870 -0.018 0.000 1.185 277 L CA -0.819 54.025 54.840 0.006 0.000 0.813 277 L CB 0.324 42.382 42.059 -0.002 0.000 1.233 277 L HN 0.222 nan 8.230 nan 0.000 0.489 278 Q N 0.130 119.931 119.800 0.002 0.000 2.373 278 Q HA 0.167 4.506 4.340 -0.002 0.000 0.255 278 Q C -0.826 175.129 176.000 -0.076 0.000 0.980 278 Q CA -0.082 55.713 55.803 -0.013 0.000 0.882 278 Q CB 0.816 29.571 28.738 0.029 0.000 1.249 278 Q HN 0.332 nan 8.270 nan 0.000 0.438 279 R N 2.727 123.186 120.500 -0.068 0.000 2.254 279 R HA 0.354 4.693 4.340 -0.002 0.000 0.318 279 R C -0.740 175.514 176.300 -0.078 0.000 1.031 279 R CA -0.328 55.712 56.100 -0.099 0.000 0.905 279 R CB 0.581 30.834 30.300 -0.078 0.000 1.050 279 R HN 0.494 nan 8.270 nan 0.000 0.456 280 L N 1.606 122.765 121.223 -0.107 0.000 2.322 280 L HA 0.423 4.762 4.340 -0.002 0.000 0.279 280 L C 0.478 177.310 176.870 -0.063 0.000 1.036 280 L CA -0.528 54.282 54.840 -0.050 0.000 0.807 280 L CB 1.930 43.980 42.059 -0.015 0.000 1.226 280 L HN 0.544 nan 8.230 nan 0.000 0.433 281 T N 2.092 116.626 114.554 -0.033 0.000 2.863 281 T HA 0.570 4.918 4.350 -0.002 0.000 0.285 281 T C -0.944 173.737 174.700 -0.032 0.000 1.009 281 T CA -0.433 61.620 62.100 -0.079 0.000 0.989 281 T CB 0.718 69.553 68.868 -0.054 0.000 1.004 281 T HN 0.824 nan 8.240 nan 0.000 0.455 282 H N 0.717 119.707 119.070 -0.134 0.000 3.017 282 H HA 0.549 5.103 4.556 -0.002 0.000 0.346 282 H C -1.528 173.734 175.328 -0.110 0.000 1.286 282 H CA -0.834 55.102 56.048 -0.187 0.000 1.120 282 H CB 1.289 30.714 29.762 -0.561 0.000 1.860 282 H HN 0.520 nan 8.280 nan 0.000 0.542 283 T N 2.036 116.671 114.554 0.135 0.000 2.895 283 T HA 0.420 4.769 4.350 -0.002 0.000 0.283 283 T C -0.430 174.409 174.700 0.231 0.000 1.014 283 T CA -0.655 61.525 62.100 0.134 0.000 1.037 283 T CB 1.127 70.063 68.868 0.113 0.000 1.006 283 T HN 0.233 nan 8.240 nan 0.000 0.468 284 L N 3.532 124.888 121.223 0.222 0.000 2.333 284 L HA 0.447 4.786 4.340 -0.002 0.000 0.280 284 L C -0.341 176.654 176.870 0.209 0.000 1.004 284 L CA -0.496 54.489 54.840 0.240 0.000 0.820 284 L CB 1.835 44.031 42.059 0.230 0.000 1.247 284 L HN 0.479 nan 8.230 nan 0.000 0.416 285 Q N 2.321 122.211 119.800 0.149 0.000 2.271 285 Q HA 0.696 5.034 4.340 -0.002 0.000 0.258 285 Q C -0.147 175.738 176.000 -0.192 0.000 0.936 285 Q CA -0.360 55.487 55.803 0.074 0.000 0.909 285 Q CB 1.987 30.839 28.738 0.189 0.000 1.253 285 Q HN 0.743 nan 8.270 nan 0.000 0.440 286 T N -1.728 112.690 114.554 -0.226 0.000 2.901 286 T HA 0.879 5.228 4.350 -0.002 0.000 0.293 286 T C -0.384 174.104 174.700 -0.352 0.000 1.084 286 T CA -0.768 61.088 62.100 -0.407 0.000 1.008 286 T CB 1.793 70.557 68.868 -0.173 0.000 1.170 286 T HN 0.545 nan 8.240 nan 0.000 0.509 287 S N -0.021 115.492 115.700 -0.313 0.000 2.570 287 S HA 0.620 5.089 4.470 -0.002 0.000 0.270 287 S C -1.865 172.655 174.600 -0.134 0.000 1.149 287 S CA -1.061 57.090 58.200 -0.081 0.000 0.837 287 S CB 0.669 63.979 63.200 0.182 0.000 1.124 287 S HN 0.721 nan 8.310 nan 0.000 0.465 288 Y N 0.940 121.282 120.300 0.071 0.000 2.308 288 Y HA 0.653 5.202 4.550 -0.002 0.000 0.329 288 Y C 1.254 177.182 175.900 0.046 0.000 1.111 288 Y CA 0.541 58.674 58.100 0.054 0.000 1.179 288 Y CB 1.451 39.941 38.460 0.050 0.000 1.201 288 Y HN 1.094 nan 8.280 nan 0.000 0.483 289 G N 1.293 110.204 108.800 0.184 0.000 2.736 289 G HA2 0.250 4.209 3.960 -0.002 0.000 0.229 289 G HA3 0.250 4.209 3.960 -0.002 0.000 0.229 289 G C -0.912 174.023 174.900 0.058 0.000 1.380 289 G CA -0.803 44.357 45.100 0.099 0.000 1.040 289 G HN 0.609 nan 8.290 nan 0.000 0.568 290 E N -0.276 119.898 120.200 -0.043 0.000 2.413 290 E HA 0.072 4.421 4.350 -0.002 0.000 0.263 290 E C -0.216 176.279 176.600 -0.175 0.000 1.015 290 E CA -0.252 56.023 56.400 -0.209 0.000 0.916 290 E CB 0.051 29.532 29.700 -0.366 0.000 0.947 290 E HN 0.573 nan 8.360 nan 0.000 0.440 291 H N 2.601 121.694 119.070 0.040 0.000 2.713 291 H HA -0.176 4.378 4.556 -0.002 0.000 0.311 291 H C 0.282 175.641 175.328 0.051 0.000 1.175 291 H CA 0.804 56.869 56.048 0.029 0.000 1.143 291 H CB -2.267 27.507 29.762 0.020 0.000 1.434 291 H HN 0.618 nan 8.280 nan 0.000 0.418 292 S N -3.335 112.460 115.700 0.158 0.000 3.270 292 S HA -0.195 4.274 4.470 -0.002 0.000 0.293 292 S C 0.825 175.617 174.600 0.319 0.000 1.278 292 S CA 0.765 59.092 58.200 0.212 0.000 1.038 292 S CB -1.287 61.976 63.200 0.105 0.000 1.218 292 S HN 0.412 nan 8.310 nan 0.000 0.659 293 V N 2.063 122.105 119.914 0.214 0.000 2.446 293 V HA 0.280 4.399 4.120 -0.002 0.000 0.276 293 V C 0.316 176.469 176.094 0.099 0.000 1.030 293 V CA -0.017 62.364 62.300 0.134 0.000 1.033 293 V CB 0.833 32.711 31.823 0.092 0.000 0.993 293 V HN 0.412 nan 8.190 nan 0.000 0.477 294 L N 6.078 127.299 121.223 -0.003 0.000 2.307 294 L HA 0.579 4.918 4.340 -0.002 0.000 0.282 294 L C 0.371 177.163 176.870 -0.129 0.000 1.051 294 L CA 0.694 55.419 54.840 -0.193 0.000 0.804 294 L CB 1.787 43.631 42.059 -0.358 0.000 1.197 294 L HN 0.708 nan 8.230 nan 0.000 0.431 295 T N 5.773 120.253 114.554 -0.123 0.000 2.823 295 T HA 0.550 4.899 4.350 -0.002 0.000 0.279 295 T C -0.071 174.552 174.700 -0.128 0.000 0.998 295 T CA -0.251 61.819 62.100 -0.051 0.000 0.994 295 T CB 0.888 69.800 68.868 0.072 0.000 0.960 295 T HN 0.385 nan 8.240 nan 0.000 0.448 296 I N 3.209 123.753 120.570 -0.043 0.000 2.325 296 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 296 I C 0.661 176.879 176.117 0.167 0.000 1.019 296 I CA -0.670 60.630 61.300 0.000 0.000 1.302 296 I CB 0.413 38.473 38.000 0.099 0.000 1.401 296 I HN 0.626 nan 8.210 nan 0.000 0.485 297 H N 4.302 123.450 119.070 0.129 0.000 2.732 297 H HA 0.159 4.714 4.556 -0.002 0.000 0.351 297 H C 0.475 175.828 175.328 0.042 0.000 1.090 297 H CA -0.429 55.668 56.048 0.082 0.000 1.431 297 H CB 1.081 30.880 29.762 0.062 0.000 1.447 297 H HN 0.630 nan 8.280 nan 0.000 0.582 298 T N 0.763 115.375 114.554 0.097 0.000 3.507 298 T HA 0.082 4.431 4.350 -0.002 0.000 0.197 298 T C 0.640 175.303 174.700 -0.062 0.000 0.847 298 T CA -0.334 61.710 62.100 -0.093 0.000 1.531 298 T CB 0.016 68.759 68.868 -0.208 0.000 1.834 298 T HN 0.398 nan 8.240 nan 0.000 0.433 299 S N 0.644 116.302 115.700 -0.069 0.000 2.713 299 S HA 0.777 5.246 4.470 -0.002 0.000 0.277 299 S C 0.122 174.698 174.600 -0.040 0.000 1.168 299 S CA -0.508 57.653 58.200 -0.065 0.000 0.994 299 S CB 1.121 64.278 63.200 -0.073 0.000 1.054 299 S HN 0.887 nan 8.310 nan 0.000 0.555 300 K N 0.000 120.378 120.400 -0.037 0.000 2.780 300 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543