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 2b4e_1_A DATA FIRST_RESID 9 DATA SEQUENCE SKFRHVFGQP AKADQCYEDV RVSQTTWDSG FCAVNPKFMA LICEASGGGA DATA SEQUENCE FLVLPLGKTG RVDKNVPLVC GHTAPVLDIA WCPHNDNVIA SGSEDCTVMV DATA SEQUENCE WEIPDGGLVL PLREPVITLE GHTKRVGIVA WHPTAQNVLL SAGCDNVILV DATA SEQUENCE WDVGTGAAVL TLGPDVHPDT IYSVDWSRDG ALICTSCRDK RVRVIEPRKG DATA SEQUENCE TVVAEKDRPH EGTRPVHAVF VSEGKILTTG FSRMSERQVA LWDTKHLEEP DATA SEQUENCE LSLQELDTSS GVLLPFFDPD TNIVYLCGKG DSSIRYFEIT SEAPFLHYLS DATA SEQUENCE MFSSKESQRG MGYMPKRGLE VNKCEIARFY KLHERKCEPI AMTVPRKSDL DATA SEQUENCE FQEDLYPPTA GPDPALTAEE WLGGRDAGPL LISLKD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.466 174.600 -0.224 0.000 1.055 9 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 9 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 10 K N 1.347 121.509 120.400 -0.396 0.000 2.358 10 K HA 0.255 4.617 4.320 0.071 0.000 0.197 10 K C -0.081 176.147 176.600 -0.619 0.000 1.025 10 K CA 0.234 56.200 56.287 -0.536 0.000 1.104 10 K CB -0.125 31.965 32.500 -0.684 0.000 0.855 10 K HN 0.451 nan 8.250 nan 0.000 0.531 11 F N 2.400 122.308 119.950 -0.070 0.000 2.653 11 F HA 0.292 4.865 4.527 0.076 0.000 0.304 11 F C 1.938 177.708 175.800 -0.050 0.000 1.092 11 F CA -0.915 57.059 58.000 -0.043 0.000 1.279 11 F CB 0.234 39.212 39.000 -0.037 0.000 1.044 11 F HN -0.006 nan 8.300 nan 0.000 0.564 12 R N -0.078 120.387 120.500 -0.059 0.000 2.127 12 R HA -0.137 4.245 4.340 0.071 0.000 0.238 12 R C 0.475 176.633 176.300 -0.236 0.000 1.134 12 R CA 1.797 57.760 56.100 -0.228 0.000 0.975 12 R CB -0.741 29.291 30.300 -0.447 0.000 0.865 12 R HN 0.287 nan 8.270 nan 0.000 0.447 13 H N 0.355 119.493 119.070 0.113 0.000 2.528 13 H HA 0.277 4.876 4.556 0.071 0.000 0.282 13 H C -0.156 175.340 175.328 0.280 0.000 1.097 13 H CA -0.655 55.486 56.048 0.155 0.000 1.121 13 H CB 0.403 30.228 29.762 0.104 0.000 1.590 13 H HN -0.085 nan 8.280 nan 0.000 0.553 14 V N 3.130 123.256 119.914 0.353 0.000 2.644 14 V HA -0.097 4.065 4.120 0.071 0.000 0.305 14 V C 0.255 176.608 176.094 0.433 0.000 1.053 14 V CA 0.922 63.402 62.300 0.300 0.000 1.186 14 V CB -0.786 31.133 31.823 0.158 0.000 0.895 14 V HN 0.322 nan 8.190 nan 0.000 0.490 15 F N 2.420 122.472 119.950 0.169 0.000 2.599 15 F HA 0.871 5.441 4.527 0.072 0.000 0.311 15 F C 0.237 176.130 175.800 0.155 0.000 1.076 15 F CA -0.990 57.140 58.000 0.217 0.000 0.937 15 F CB 1.558 40.669 39.000 0.185 0.000 1.282 15 F HN 0.585 nan 8.300 nan 0.000 0.460 16 G N 1.189 110.188 108.800 0.332 0.000 2.377 16 G HA2 0.478 4.481 3.960 0.071 0.000 0.299 16 G HA3 0.478 4.481 3.960 0.071 0.000 0.299 16 G C -1.715 173.323 174.900 0.229 0.000 1.150 16 G CA -0.486 44.661 45.100 0.080 0.000 0.847 16 G HN 0.813 nan 8.290 nan 0.000 0.501 17 Q N 1.985 121.767 119.800 -0.030 0.000 2.444 17 Q HA 0.425 4.807 4.340 0.071 0.000 0.251 17 Q C -2.709 173.270 176.000 -0.035 0.000 0.939 17 Q CA -1.788 54.077 55.803 0.103 0.000 0.740 17 Q CB 2.404 31.219 28.738 0.129 0.000 1.308 17 Q HN 0.297 nan 8.270 nan 0.000 0.461 18 P HA 0.251 nan 4.420 nan 0.000 0.271 18 P C -0.759 176.525 177.300 -0.027 0.000 1.218 18 P CA -0.151 62.928 63.100 -0.035 0.000 0.780 18 P CB 0.784 32.542 31.700 0.096 0.000 0.901 19 A N 3.208 125.982 122.820 -0.076 0.000 2.492 19 A HA 0.058 4.421 4.320 0.071 0.000 0.236 19 A C 0.406 177.966 177.584 -0.041 0.000 1.078 19 A CA 0.146 52.140 52.037 -0.072 0.000 0.773 19 A CB -0.321 18.611 19.000 -0.115 0.000 1.023 19 A HN 0.488 nan 8.150 nan 0.000 0.504 20 K N 0.291 120.667 120.400 -0.040 0.000 2.219 20 K HA 0.337 4.699 4.320 0.071 0.000 0.258 20 K C 1.457 178.025 176.600 -0.052 0.000 1.008 20 K CA 0.309 56.577 56.287 -0.031 0.000 0.928 20 K CB 0.540 33.025 32.500 -0.026 0.000 0.983 20 K HN 0.727 nan 8.250 nan 0.000 0.484 21 A N 2.051 124.846 122.820 -0.042 0.000 1.917 21 A HA -0.211 4.152 4.320 0.071 0.000 0.219 21 A C 1.450 178.989 177.584 -0.076 0.000 1.182 21 A CA 2.220 54.223 52.037 -0.055 0.000 0.633 21 A CB -0.580 18.397 19.000 -0.038 0.000 0.819 21 A HN 0.944 nan 8.150 nan 0.000 0.448 22 D N -1.297 119.063 120.400 -0.067 0.000 2.363 22 D HA -0.070 4.612 4.640 0.071 0.000 0.226 22 D C 0.819 177.051 176.300 -0.114 0.000 1.020 22 D CA 0.494 54.449 54.000 -0.076 0.000 0.892 22 D CB -0.158 40.612 40.800 -0.051 0.000 0.900 22 D HN 0.405 nan 8.370 nan 0.000 0.531 23 Q N -0.188 119.528 119.800 -0.140 0.000 2.179 23 Q HA 0.192 4.575 4.340 0.071 0.000 0.213 23 Q C 0.033 175.832 176.000 -0.335 0.000 0.833 23 Q CA -0.176 55.509 55.803 -0.196 0.000 0.990 23 Q CB 0.634 29.294 28.738 -0.130 0.000 1.132 23 Q HN 0.289 nan 8.270 nan 0.000 0.493 24 C N 0.381 119.497 119.300 -0.308 0.000 2.328 24 C HA 0.493 4.996 4.460 0.071 0.000 0.378 24 C C -0.037 174.655 174.990 -0.497 0.000 1.249 24 C CA -0.568 58.245 59.018 -0.342 0.000 2.204 24 C CB 0.105 27.765 27.740 -0.132 0.000 2.218 24 C HN 0.308 nan 8.230 nan 0.000 0.564 25 Y N 0.764 121.102 120.300 0.065 0.000 2.334 25 Y HA 0.495 5.088 4.550 0.072 0.000 0.336 25 Y C 0.450 176.381 175.900 0.051 0.000 0.960 25 Y CA -0.222 57.919 58.100 0.069 0.000 1.164 25 Y CB 0.334 38.856 38.460 0.104 0.000 1.155 25 Y HN 0.601 nan 8.280 nan 0.000 0.478 26 E N 0.809 121.091 120.200 0.136 0.000 2.320 26 E HA 0.301 4.694 4.350 0.071 0.000 0.264 26 E C -0.875 175.774 176.600 0.081 0.000 0.923 26 E CA -0.958 55.490 56.400 0.080 0.000 0.796 26 E CB 1.672 31.386 29.700 0.024 0.000 1.262 26 E HN 0.592 nan 8.360 nan 0.000 0.428 27 D N 0.120 120.558 120.400 0.064 0.000 2.947 27 D HA -0.149 4.534 4.640 0.071 0.000 0.224 27 D C -1.048 175.292 176.300 0.066 0.000 1.132 27 D CA 0.740 54.774 54.000 0.057 0.000 0.801 27 D CB -1.062 39.766 40.800 0.046 0.000 1.097 27 D HN 0.226 nan 8.370 nan 0.000 0.431 28 V N -1.533 118.431 119.914 0.084 0.000 2.483 28 V HA 0.650 4.812 4.120 0.071 0.000 0.295 28 V C 0.668 176.813 176.094 0.084 0.000 1.035 28 V CA -0.810 61.541 62.300 0.085 0.000 0.896 28 V CB 1.915 33.803 31.823 0.109 0.000 0.986 28 V HN 0.108 nan 8.190 nan 0.000 0.447 29 R N 3.360 123.901 120.500 0.069 0.000 2.870 29 R HA 0.465 4.848 4.340 0.071 0.000 0.254 29 R C -0.606 175.744 176.300 0.083 0.000 1.392 29 R CA -0.503 55.638 56.100 0.069 0.000 1.322 29 R CB 0.414 30.743 30.300 0.048 0.000 1.205 29 R HN 0.642 nan 8.270 nan 0.000 0.597 30 V N 1.875 121.858 119.914 0.116 0.000 2.694 30 V HA -0.114 4.048 4.120 0.071 0.000 0.306 30 V C 1.157 177.346 176.094 0.158 0.000 1.054 30 V CA 0.278 62.669 62.300 0.151 0.000 1.161 30 V CB 1.182 33.126 31.823 0.202 0.000 0.916 30 V HN 0.729 nan 8.190 nan 0.000 0.490 31 S N 3.948 119.739 115.700 0.152 0.000 2.552 31 S HA 0.004 4.516 4.470 0.071 0.000 0.289 31 S C 0.882 175.665 174.600 0.305 0.000 1.304 31 S CA -0.217 58.074 58.200 0.152 0.000 1.063 31 S CB 0.599 63.781 63.200 -0.030 0.000 0.848 31 S HN 0.753 nan 8.310 nan 0.000 0.499 32 Q N 2.581 122.511 119.800 0.216 0.000 2.360 32 Q HA 0.082 4.464 4.340 0.071 0.000 0.202 32 Q C 0.353 176.485 176.000 0.219 0.000 0.915 32 Q CA 0.172 56.091 55.803 0.194 0.000 0.943 32 Q CB -0.192 28.619 28.738 0.121 0.000 1.064 32 Q HN 0.700 nan 8.270 nan 0.000 0.511 33 T N 2.461 117.191 114.554 0.293 0.000 2.905 33 T HA 0.013 4.406 4.350 0.071 0.000 0.299 33 T C 0.216 175.108 174.700 0.319 0.000 1.024 33 T CA 0.700 62.977 62.100 0.296 0.000 1.151 33 T CB 0.472 69.523 68.868 0.304 0.000 0.987 33 T HN 0.032 nan 8.240 nan 0.000 0.535 34 T N 6.049 120.742 114.554 0.231 0.000 2.729 34 T HA 0.360 4.753 4.350 0.071 0.000 0.296 34 T C -0.663 174.247 174.700 0.350 0.000 0.928 34 T CA -0.414 61.797 62.100 0.185 0.000 1.045 34 T CB 0.048 68.990 68.868 0.124 0.000 0.902 34 T HN 0.581 nan 8.240 nan 0.000 0.500 35 W N 2.265 123.541 121.300 -0.039 0.000 3.700 35 W HA 0.129 4.828 4.660 0.066 0.000 0.279 35 W C -1.273 175.176 176.519 -0.116 0.000 1.270 35 W CA -0.644 56.701 57.345 0.000 0.000 1.216 35 W CB 1.613 31.173 29.460 0.166 0.000 1.292 35 W HN 0.445 nan 8.180 nan 0.000 0.557 36 D N 2.336 122.392 120.400 -0.573 0.000 2.336 36 D HA 0.021 4.703 4.640 0.071 0.000 0.228 36 D C 1.091 177.268 176.300 -0.206 0.000 1.120 36 D CA 0.596 54.378 54.000 -0.364 0.000 0.839 36 D CB 0.366 40.993 40.800 -0.288 0.000 0.932 36 D HN 0.234 nan 8.370 nan 0.000 0.509 37 S N -1.569 114.114 115.700 -0.028 0.000 2.645 37 S HA 0.389 4.901 4.470 0.071 0.000 0.266 37 S C 1.709 176.426 174.600 0.196 0.000 1.258 37 S CA -0.269 58.061 58.200 0.217 0.000 0.990 37 S CB 1.671 65.183 63.200 0.520 0.000 0.967 37 S HN 0.080 nan 8.310 nan 0.000 0.556 38 G N -0.518 108.448 108.800 0.276 0.000 2.432 38 G HA2 -0.004 3.998 3.960 0.071 0.000 0.219 38 G HA3 -0.004 3.998 3.960 0.071 0.000 0.219 38 G C 0.440 175.598 174.900 0.429 0.000 1.135 38 G CA 0.485 45.776 45.100 0.320 0.000 0.767 38 G HN 0.736 nan 8.290 nan 0.000 0.550 39 F N -1.748 118.301 119.950 0.166 0.000 2.825 39 F HA -0.175 4.391 4.527 0.066 0.000 0.358 39 F C 0.764 176.640 175.800 0.126 0.000 0.639 39 F CA 0.196 58.277 58.000 0.134 0.000 1.153 39 F CB -1.798 37.287 39.000 0.142 0.000 1.610 39 F HN 0.361 nan 8.300 nan 0.000 0.305 40 C N 0.774 120.262 119.300 0.313 0.000 2.608 40 C HA 0.873 5.376 4.460 0.071 0.000 0.325 40 C C -0.358 174.776 174.990 0.239 0.000 1.147 40 C CA 0.202 59.367 59.018 0.244 0.000 1.359 40 C CB 0.704 28.614 27.740 0.283 0.000 1.912 40 C HN 0.762 nan 8.230 nan 0.000 0.466 41 A N 4.966 127.909 122.820 0.206 0.000 2.359 41 A HA 0.820 5.182 4.320 0.071 0.000 0.303 41 A C -0.695 177.155 177.584 0.445 0.000 1.066 41 A CA -0.241 51.976 52.037 0.299 0.000 0.730 41 A CB 1.225 20.333 19.000 0.179 0.000 1.211 41 A HN 1.985 nan 8.150 nan 0.000 0.439 42 V N 0.870 120.945 119.914 0.268 0.000 2.823 42 V HA 0.952 5.114 4.120 0.071 0.000 0.312 42 V C -0.793 175.162 176.094 -0.233 0.000 1.072 42 V CA -0.802 61.448 62.300 -0.084 0.000 0.937 42 V CB 1.865 33.371 31.823 -0.528 0.000 1.013 42 V HN 1.202 nan 8.190 nan 0.000 0.430 43 N N 1.819 120.196 118.700 -0.538 0.000 2.774 43 N HA 0.654 5.436 4.740 0.071 0.000 0.264 43 N C -2.738 172.515 175.510 -0.427 0.000 1.415 43 N CA -2.166 50.596 53.050 -0.479 0.000 0.815 43 N CB 1.018 39.135 38.487 -0.616 0.000 1.514 43 N HN 0.280 nan 8.380 nan 0.000 0.523 44 P HA -0.062 nan 4.420 nan 0.000 0.227 44 P C 0.351 177.436 177.300 -0.358 0.000 1.145 44 P CA 1.453 64.384 63.100 -0.281 0.000 0.769 44 P CB 0.232 31.801 31.700 -0.219 0.000 0.769 45 K N -2.563 117.525 120.400 -0.521 0.000 2.329 45 K HA 0.181 4.543 4.320 0.071 0.000 0.198 45 K C 0.248 176.282 176.600 -0.942 0.000 1.085 45 K CA 0.516 56.331 56.287 -0.787 0.000 0.961 45 K CB 0.382 32.242 32.500 -1.068 0.000 0.971 45 K HN 0.091 nan 8.250 nan 0.000 0.502 46 F N 0.073 119.743 119.950 -0.468 0.000 2.603 46 F HA 0.435 5.004 4.527 0.069 0.000 0.317 46 F C -0.199 175.408 175.800 -0.321 0.000 1.066 46 F CA -1.224 56.572 58.000 -0.340 0.000 0.941 46 F CB 1.482 40.316 39.000 -0.276 0.000 1.291 46 F HN -0.245 nan 8.300 nan 0.000 0.472 47 M N 2.474 122.072 119.600 -0.003 0.000 2.294 47 M HA 0.795 5.317 4.480 0.071 0.000 0.335 47 M C -1.562 174.796 176.300 0.096 0.000 1.079 47 M CA -0.437 54.784 55.300 -0.131 0.000 0.982 47 M CB 1.267 33.546 32.600 -0.534 0.000 1.651 47 M HN 0.784 nan 8.290 nan 0.000 0.437 48 A N 5.973 128.926 122.820 0.222 0.000 2.371 48 A HA 0.809 5.172 4.320 0.071 0.000 0.311 48 A C -1.503 176.162 177.584 0.136 0.000 1.068 48 A CA -0.686 51.485 52.037 0.224 0.000 0.744 48 A CB 1.308 20.474 19.000 0.276 0.000 1.239 48 A HN 0.859 nan 8.150 nan 0.000 0.435 49 L N -0.054 121.241 121.223 0.119 0.000 2.376 49 L HA 0.804 5.186 4.340 0.071 0.000 0.258 49 L C -0.776 176.136 176.870 0.070 0.000 1.013 49 L CA -0.707 54.193 54.840 0.100 0.000 0.822 49 L CB 1.221 43.356 42.059 0.126 0.000 1.388 49 L HN 0.522 nan 8.230 nan 0.000 0.413 50 I N 1.062 121.610 120.570 -0.038 0.000 2.371 50 I HA 0.342 4.554 4.170 0.071 0.000 0.290 50 I C -0.237 175.823 176.117 -0.096 0.000 1.028 50 I CA -0.123 61.077 61.300 -0.166 0.000 1.345 50 I CB 0.938 38.571 38.000 -0.611 0.000 1.407 50 I HN 0.647 nan 8.210 nan 0.000 0.501 51 C N 4.335 123.608 119.300 -0.045 0.000 2.335 51 C HA 0.284 4.787 4.460 0.071 0.000 0.363 51 C C 0.650 175.629 174.990 -0.019 0.000 1.198 51 C CA -0.502 58.510 59.018 -0.011 0.000 2.279 51 C CB 0.901 28.631 27.740 -0.016 0.000 2.334 51 C HN 0.594 nan 8.230 nan 0.000 0.559 52 E N 1.243 121.453 120.200 0.016 0.000 2.070 52 E HA 0.497 4.889 4.350 0.071 0.000 0.282 52 E C -0.444 176.158 176.600 0.004 0.000 1.104 52 E CA 0.195 56.608 56.400 0.022 0.000 0.876 52 E CB 0.178 29.907 29.700 0.047 0.000 1.055 52 E HN 0.733 nan 8.360 nan 0.000 0.401 53 A N 3.429 126.245 122.820 -0.007 0.000 2.359 53 A HA 0.482 4.844 4.320 0.071 0.000 0.303 53 A C 0.517 178.097 177.584 -0.007 0.000 1.066 53 A CA -0.137 51.893 52.037 -0.012 0.000 0.730 53 A CB 1.272 20.258 19.000 -0.024 0.000 1.211 53 A HN 0.636 nan 8.150 nan 0.000 0.439 54 S N 1.463 117.162 115.700 -0.002 0.000 2.506 54 S HA 0.134 4.647 4.470 0.071 0.000 0.219 54 S C 1.419 176.019 174.600 -0.000 0.000 1.031 54 S CA 0.819 59.020 58.200 0.001 0.000 0.911 54 S CB 0.055 63.259 63.200 0.006 0.000 0.812 54 S HN 1.226 nan 8.310 nan 0.000 0.497 55 G N 0.561 109.359 108.800 -0.002 0.000 2.920 55 G HA2 0.552 4.554 3.960 0.071 0.000 0.208 55 G HA3 0.552 4.554 3.960 0.071 0.000 0.208 55 G C 0.594 175.495 174.900 0.002 0.000 1.159 55 G CA 0.205 45.304 45.100 -0.001 0.000 0.784 55 G HN 0.950 nan 8.290 nan 0.000 0.535 56 G N -1.491 107.310 108.800 0.002 0.000 2.566 56 G HA2 0.481 4.484 3.960 0.071 0.000 0.138 56 G HA3 0.481 4.484 3.960 0.071 0.000 0.138 56 G C -0.710 174.198 174.900 0.014 0.000 1.133 56 G CA 0.110 45.218 45.100 0.014 0.000 1.037 56 G HN 0.825 nan 8.290 nan 0.000 0.491 57 G N -0.302 108.527 108.800 0.048 0.000 2.626 57 G HA2 0.870 4.872 3.960 0.071 0.000 0.304 57 G HA3 0.870 4.872 3.960 0.071 0.000 0.304 57 G C -0.512 174.419 174.900 0.052 0.000 1.385 57 G CA 0.801 45.936 45.100 0.058 0.000 0.957 57 G HN 1.747 nan 8.290 nan 0.000 0.504 58 A N 1.795 124.615 122.820 0.000 0.000 2.498 58 A HA 0.948 5.311 4.320 0.071 0.000 0.298 58 A C -1.092 176.482 177.584 -0.016 0.000 1.075 58 A CA -0.856 51.129 52.037 -0.087 0.000 0.714 58 A CB 1.411 20.330 19.000 -0.136 0.000 1.299 58 A HN 1.609 nan 8.150 nan 0.000 0.407 59 F N -0.189 119.632 119.950 -0.215 0.000 2.613 59 F HA 0.815 5.389 4.527 0.078 0.000 0.314 59 F C -1.166 174.515 175.800 -0.198 0.000 1.075 59 F CA -1.423 56.453 58.000 -0.207 0.000 0.945 59 F CB 1.255 40.118 39.000 -0.228 0.000 1.310 59 F HN 0.497 nan 8.300 nan 0.000 0.467 60 L N 2.726 123.941 121.223 -0.014 0.000 2.312 60 L HA 0.775 5.158 4.340 0.071 0.000 0.281 60 L C -1.105 175.778 176.870 0.020 0.000 1.070 60 L CA -0.568 54.233 54.840 -0.065 0.000 0.805 60 L CB 1.589 43.641 42.059 -0.012 0.000 1.174 60 L HN 0.618 nan 8.230 nan 0.000 0.434 61 V N 6.594 126.479 119.914 -0.049 0.000 2.482 61 V HA 0.473 4.635 4.120 0.071 0.000 0.295 61 V C -0.363 175.758 176.094 0.044 0.000 1.026 61 V CA -0.490 61.837 62.300 0.046 0.000 0.856 61 V CB 1.525 33.334 31.823 -0.023 0.000 1.001 61 V HN 0.620 nan 8.190 nan 0.000 0.424 62 L N 6.042 127.321 121.223 0.094 0.000 2.362 62 L HA 0.596 4.978 4.340 0.071 0.000 0.271 62 L C -2.519 174.501 176.870 0.250 0.000 1.002 62 L CA -2.166 52.750 54.840 0.126 0.000 0.818 62 L CB 2.753 44.843 42.059 0.051 0.000 1.298 62 L HN 0.360 nan 8.230 nan 0.000 0.420 63 P HA -0.046 nan 4.420 nan 0.000 0.260 63 P C 1.041 178.392 177.300 0.085 0.000 1.172 63 P CA 0.258 63.426 63.100 0.113 0.000 0.760 63 P CB 0.503 32.247 31.700 0.072 0.000 0.773 64 L N 3.011 124.227 121.223 -0.011 0.000 2.103 64 L HA -0.251 4.132 4.340 0.071 0.000 0.215 64 L C 2.204 179.213 176.870 0.233 0.000 1.080 64 L CA 2.385 57.286 54.840 0.102 0.000 0.764 64 L CB -0.971 41.076 42.059 -0.021 0.000 0.890 64 L HN 0.588 nan 8.230 nan 0.000 0.435 65 G N -0.921 107.938 108.800 0.099 0.000 2.650 65 G HA2 -0.149 3.853 3.960 0.071 0.000 0.214 65 G HA3 -0.149 3.853 3.960 0.071 0.000 0.214 65 G C 0.959 175.919 174.900 0.099 0.000 1.136 65 G CA -0.138 45.005 45.100 0.072 0.000 0.789 65 G HN 0.254 nan 8.290 nan 0.000 0.536 66 K N 2.378 122.884 120.400 0.177 0.000 2.278 66 K HA 0.156 4.519 4.320 0.071 0.000 0.237 66 K C 0.335 177.070 176.600 0.226 0.000 1.229 66 K CA -0.110 56.277 56.287 0.167 0.000 1.155 66 K CB -0.031 32.563 32.500 0.157 0.000 1.590 66 K HN 0.342 nan 8.250 nan 0.000 0.290 67 T N -2.072 112.511 114.554 0.049 0.000 2.862 67 T HA 0.714 5.106 4.350 0.071 0.000 0.276 67 T C 0.790 175.447 174.700 -0.072 0.000 0.974 67 T CA -0.126 61.873 62.100 -0.168 0.000 0.966 67 T CB 1.753 70.440 68.868 -0.302 0.000 1.072 67 T HN 0.573 nan 8.240 nan 0.000 0.538 68 G N 0.634 109.369 108.800 -0.109 0.000 2.548 68 G HA2 -0.109 3.894 3.960 0.071 0.000 0.208 68 G HA3 -0.109 3.894 3.960 0.071 0.000 0.208 68 G C -0.617 174.290 174.900 0.012 0.000 1.308 68 G CA -0.836 44.240 45.100 -0.040 0.000 0.924 68 G HN 0.912 nan 8.290 nan 0.000 0.540 69 R N -0.837 119.676 120.500 0.022 0.000 2.590 69 R HA 0.396 4.778 4.340 0.071 0.000 0.274 69 R C 0.358 176.695 176.300 0.062 0.000 1.061 69 R CA -0.185 55.940 56.100 0.041 0.000 1.081 69 R CB 0.713 31.030 30.300 0.027 0.000 0.984 69 R HN 0.437 nan 8.270 nan 0.000 0.448 70 V N 3.020 122.980 119.914 0.076 0.000 2.465 70 V HA -0.016 4.147 4.120 0.071 0.000 0.279 70 V C 0.228 176.351 176.094 0.047 0.000 1.045 70 V CA -0.626 61.719 62.300 0.075 0.000 0.938 70 V CB 1.310 33.187 31.823 0.089 0.000 0.986 70 V HN 0.698 nan 8.190 nan 0.000 0.467 71 D N 4.228 124.650 120.400 0.038 0.000 2.520 71 D HA -0.054 4.629 4.640 0.071 0.000 0.243 71 D C 1.416 177.727 176.300 0.018 0.000 1.160 71 D CA 0.149 54.163 54.000 0.024 0.000 0.877 71 D CB 0.919 41.730 40.800 0.019 0.000 1.150 71 D HN 0.729 nan 8.370 nan 0.000 0.494 72 K N 2.825 123.235 120.400 0.016 0.000 2.218 72 K HA -0.189 4.174 4.320 0.071 0.000 0.205 72 K C 0.575 177.176 176.600 0.003 0.000 1.046 72 K CA 1.072 57.367 56.287 0.012 0.000 0.933 72 K CB -0.052 32.455 32.500 0.012 0.000 0.728 72 K HN 0.176 nan 8.250 nan 0.000 0.454 73 N N 1.211 119.911 118.700 -0.000 0.000 2.273 73 N HA 0.057 4.840 4.740 0.071 0.000 0.231 73 N C -0.802 174.698 175.510 -0.016 0.000 1.134 73 N CA -0.192 52.852 53.050 -0.009 0.000 0.856 73 N CB 0.831 39.314 38.487 -0.008 0.000 1.068 73 N HN 0.027 nan 8.380 nan 0.000 0.510 74 V N 3.421 123.327 119.914 -0.014 0.000 2.644 74 V HA 0.022 4.184 4.120 0.071 0.000 0.305 74 V C -1.828 174.235 176.094 -0.051 0.000 1.053 74 V CA -1.014 61.273 62.300 -0.022 0.000 1.186 74 V CB 0.364 32.181 31.823 -0.010 0.000 0.895 74 V HN 0.187 nan 8.190 nan 0.000 0.490 75 P HA 0.054 nan 4.420 nan 0.000 0.261 75 P C -0.721 176.490 177.300 -0.148 0.000 1.173 75 P CA 0.558 63.601 63.100 -0.095 0.000 0.760 75 P CB 0.300 31.950 31.700 -0.083 0.000 0.783 76 L N 2.340 123.443 121.223 -0.201 0.000 2.303 76 L HA 0.453 4.835 4.340 0.071 0.000 0.266 76 L C 0.172 176.755 176.870 -0.478 0.000 1.011 76 L CA -1.573 53.078 54.840 -0.314 0.000 0.818 76 L CB 1.806 43.708 42.059 -0.262 0.000 1.326 76 L HN 0.024 nan 8.230 nan 0.000 0.435 77 V N 0.815 120.240 119.914 -0.815 0.000 2.387 77 V HA 0.057 4.220 4.120 0.071 0.000 0.260 77 V C 0.530 176.058 176.094 -0.945 0.000 1.054 77 V CA -0.281 61.308 62.300 -1.184 0.000 0.967 77 V CB 0.291 30.817 31.823 -2.160 0.000 1.036 77 V HN 0.975 nan 8.190 nan 0.000 0.481 78 C N 2.741 121.686 119.300 -0.591 0.000 4.154 78 C HA 0.633 5.135 4.460 0.071 0.000 0.218 78 C C 2.396 177.317 174.990 -0.115 0.000 2.068 78 C CA 0.633 59.483 59.018 -0.281 0.000 1.321 78 C CB -0.998 26.650 27.740 -0.154 0.000 1.644 78 C HN 1.027 nan 8.230 nan 0.000 0.686 79 G N 1.120 109.942 108.800 0.037 0.000 4.843 79 G HA2 -0.274 3.728 3.960 0.071 0.000 0.229 79 G HA3 -0.274 3.728 3.960 0.071 0.000 0.229 79 G C 0.149 175.123 174.900 0.123 0.000 1.384 79 G CA 1.117 46.362 45.100 0.241 0.000 1.133 79 G HN 0.823 nan 8.290 nan 0.000 0.741 80 H N 2.049 121.260 119.070 0.234 0.000 3.038 80 H HA 0.246 4.844 4.556 0.070 0.000 0.338 80 H C 1.904 177.264 175.328 0.054 0.000 1.041 80 H CA 1.393 57.517 56.048 0.128 0.000 1.394 80 H CB 0.801 30.637 29.762 0.122 0.000 1.357 80 H HN 0.608 nan 8.280 nan 0.000 0.600 81 T N -0.306 114.353 114.554 0.175 0.000 3.122 81 T HA 0.557 4.949 4.350 0.071 0.000 0.250 81 T C 0.552 175.283 174.700 0.052 0.000 1.067 81 T CA 0.064 62.215 62.100 0.085 0.000 0.966 81 T CB 0.271 69.173 68.868 0.058 0.000 1.002 81 T HN 0.656 nan 8.240 nan 0.000 0.542 82 A N 1.087 123.935 122.820 0.046 0.000 2.610 82 A HA 0.754 5.116 4.320 0.071 0.000 0.291 82 A C -3.199 174.350 177.584 -0.058 0.000 1.086 82 A CA -1.972 50.057 52.037 -0.013 0.000 0.677 82 A CB 0.544 19.523 19.000 -0.035 0.000 1.278 82 A HN 0.042 nan 8.150 nan 0.000 0.414 83 P HA 0.169 nan 4.420 nan 0.000 0.263 83 P C -0.310 176.865 177.300 -0.209 0.000 1.175 83 P CA 0.231 63.261 63.100 -0.116 0.000 0.761 83 P CB 0.307 31.945 31.700 -0.104 0.000 0.794 84 V N 5.074 124.864 119.914 -0.208 0.000 2.614 84 V HA 0.048 4.210 4.120 0.071 0.000 0.291 84 V C 1.581 177.468 176.094 -0.344 0.000 1.049 84 V CA 0.495 62.624 62.300 -0.284 0.000 1.038 84 V CB 0.531 32.271 31.823 -0.138 0.000 0.980 84 V HN 0.517 nan 8.190 nan 0.000 0.481 85 L N 1.723 122.734 121.223 -0.353 0.000 2.685 85 L HA 0.468 4.851 4.340 0.071 0.000 0.235 85 L C 0.049 176.886 176.870 -0.056 0.000 1.070 85 L CA 0.383 55.020 54.840 -0.338 0.000 0.888 85 L CB 0.551 42.190 42.059 -0.701 0.000 1.203 85 L HN 0.629 nan 8.230 nan 0.000 0.499 86 D N 0.209 120.545 120.400 -0.108 0.000 2.886 86 D HA 0.509 5.192 4.640 0.071 0.000 0.216 86 D C -1.322 174.891 176.300 -0.144 0.000 1.256 86 D CA -0.295 53.705 54.000 0.001 0.000 0.844 86 D CB 2.248 43.112 40.800 0.107 0.000 1.669 86 D HN 0.095 nan 8.370 nan 0.000 0.513 87 I N -0.465 120.012 120.570 -0.155 0.000 2.769 87 I HA 0.992 5.205 4.170 0.071 0.000 0.298 87 I C -1.272 174.764 176.117 -0.135 0.000 1.128 87 I CA -1.064 60.048 61.300 -0.313 0.000 1.031 87 I CB 2.276 39.887 38.000 -0.649 0.000 1.235 87 I HN 0.429 nan 8.210 nan 0.000 0.423 88 A N 3.898 126.658 122.820 -0.100 0.000 2.488 88 A HA 0.616 4.979 4.320 0.071 0.000 0.295 88 A C -1.961 175.727 177.584 0.174 0.000 1.045 88 A CA -0.451 51.666 52.037 0.133 0.000 0.703 88 A CB 0.697 19.896 19.000 0.332 0.000 1.271 88 A HN 0.767 nan 8.150 nan 0.000 0.400 89 W N 1.216 122.622 121.300 0.177 0.000 2.218 89 W HA 0.429 5.129 4.660 0.066 0.000 0.326 89 W C 0.930 177.209 176.519 -0.401 0.000 1.276 89 W CA 0.061 57.401 57.345 -0.008 0.000 1.210 89 W CB 0.972 30.417 29.460 -0.025 0.000 1.143 89 W HN 0.816 nan 8.180 nan 0.000 0.563 90 C N 7.171 126.124 119.300 -0.579 0.000 2.648 90 C HA 0.082 4.585 4.460 0.071 0.000 0.415 90 C C -0.605 173.987 174.990 -0.665 0.000 1.366 90 C CA -1.475 56.673 59.018 -1.450 0.000 1.756 90 C CB 0.001 26.973 27.740 -1.279 0.000 2.549 90 C HN 0.518 nan 8.230 nan 0.000 0.597 91 P HA -0.006 nan 4.420 nan 0.000 0.226 91 P C 0.152 177.150 177.300 -0.503 0.000 1.153 91 P CA 1.500 64.298 63.100 -0.504 0.000 0.777 91 P CB -0.119 31.232 31.700 -0.582 0.000 0.794 92 H N -2.946 116.019 119.070 -0.174 0.000 2.784 92 H HA 0.299 4.897 4.556 0.070 0.000 0.273 92 H C 0.168 175.434 175.328 -0.104 0.000 1.112 92 H CA -0.329 55.652 56.048 -0.112 0.000 1.162 92 H CB 0.252 29.962 29.762 -0.087 0.000 1.586 92 H HN -0.049 nan 8.280 nan 0.000 0.548 93 N N 0.709 119.367 118.700 -0.071 0.000 2.655 93 N HA -0.005 4.778 4.740 0.071 0.000 0.277 93 N C -0.743 174.766 175.510 -0.001 0.000 1.177 93 N CA -0.191 52.843 53.050 -0.026 0.000 0.882 93 N CB 1.209 39.687 38.487 -0.014 0.000 1.481 93 N HN -0.025 nan 8.380 nan 0.000 0.547 94 D N 1.602 122.002 120.400 0.000 0.000 2.378 94 D HA 0.007 4.690 4.640 0.071 0.000 0.222 94 D C 0.305 176.688 176.300 0.138 0.000 0.980 94 D CA 0.871 54.857 54.000 -0.023 0.000 0.907 94 D CB 0.229 40.954 40.800 -0.126 0.000 0.899 94 D HN 0.538 nan 8.370 nan 0.000 0.527 95 N N -0.981 117.864 118.700 0.242 0.000 2.230 95 N HA 0.078 4.860 4.740 0.071 0.000 0.202 95 N C -0.802 174.939 175.510 0.385 0.000 1.119 95 N CA 0.010 53.277 53.050 0.363 0.000 0.851 95 N CB 1.331 39.970 38.487 0.252 0.000 0.990 95 N HN -0.131 nan 8.380 nan 0.000 0.497 96 V N 1.434 121.588 119.914 0.399 0.000 2.487 96 V HA 0.468 4.630 4.120 0.071 0.000 0.298 96 V C -0.628 175.610 176.094 0.240 0.000 1.028 96 V CA -0.953 61.505 62.300 0.264 0.000 0.860 96 V CB 2.118 34.007 31.823 0.110 0.000 0.991 96 V HN 0.042 nan 8.190 nan 0.000 0.427 97 I N 3.671 124.292 120.570 0.085 0.000 2.608 97 I HA 0.896 5.109 4.170 0.071 0.000 0.295 97 I C -0.062 176.193 176.117 0.230 0.000 1.049 97 I CA -0.453 60.753 61.300 -0.157 0.000 1.063 97 I CB 1.886 39.278 38.000 -1.014 0.000 1.248 97 I HN 0.710 nan 8.210 nan 0.000 0.424 98 A N 4.733 127.717 122.820 0.272 0.000 2.325 98 A HA 0.846 5.209 4.320 0.071 0.000 0.333 98 A C -0.770 176.819 177.584 0.007 0.000 1.155 98 A CA -0.344 51.792 52.037 0.166 0.000 0.814 98 A CB 1.179 20.161 19.000 -0.030 0.000 1.206 98 A HN 0.744 nan 8.150 nan 0.000 0.482 99 S N 0.540 116.296 115.700 0.093 0.000 2.536 99 S HA 0.812 5.325 4.470 0.071 0.000 0.287 99 S C -0.098 174.527 174.600 0.042 0.000 1.101 99 S CA -0.171 58.035 58.200 0.010 0.000 0.950 99 S CB 1.582 64.870 63.200 0.146 0.000 1.056 99 S HN 1.540 nan 8.310 nan 0.000 0.481 100 G N 0.194 108.927 108.800 -0.112 0.000 2.400 100 G HA2 0.637 4.640 3.960 0.071 0.000 0.333 100 G HA3 0.637 4.640 3.960 0.071 0.000 0.333 100 G C -0.806 173.886 174.900 -0.347 0.000 1.143 100 G CA -0.678 44.319 45.100 -0.172 0.000 0.914 100 G HN 0.922 nan 8.290 nan 0.000 0.480 101 S N -0.137 115.321 115.700 -0.404 0.000 2.595 101 S HA 0.329 4.841 4.470 0.071 0.000 0.281 101 S C 0.663 175.074 174.600 -0.315 0.000 1.117 101 S CA -0.582 57.315 58.200 -0.505 0.000 0.873 101 S CB 1.839 64.508 63.200 -0.885 0.000 1.108 101 S HN 0.602 nan 8.310 nan 0.000 0.477 102 E N 0.626 120.658 120.200 -0.280 0.000 2.409 102 E HA -0.114 4.279 4.350 0.071 0.000 0.198 102 E C 0.409 176.941 176.600 -0.113 0.000 1.024 102 E CA 0.996 57.276 56.400 -0.198 0.000 0.861 102 E CB -0.100 29.494 29.700 -0.178 0.000 0.788 102 E HN 0.708 nan 8.360 nan 0.000 0.521 103 D N -0.683 119.662 120.400 -0.093 0.000 2.352 103 D HA -0.081 4.602 4.640 0.071 0.000 0.232 103 D C 0.439 176.739 176.300 -0.000 0.000 1.055 103 D CA 0.029 54.019 54.000 -0.016 0.000 0.891 103 D CB -0.516 40.316 40.800 0.054 0.000 0.897 103 D HN 0.133 nan 8.370 nan 0.000 0.529 104 C N -0.622 118.658 119.300 -0.033 0.000 4.497 104 C HA -0.143 4.360 4.460 0.071 0.000 0.268 104 C C 0.746 175.775 174.990 0.065 0.000 1.343 104 C CA 0.682 59.710 59.018 0.016 0.000 1.742 104 C CB -3.196 24.576 27.740 0.053 0.000 1.450 104 C HN 0.732 nan 8.230 nan 0.000 0.733 105 T N -2.628 111.951 114.554 0.041 0.000 2.918 105 T HA 0.722 5.115 4.350 0.071 0.000 0.286 105 T C -0.482 174.242 174.700 0.040 0.000 1.026 105 T CA -0.649 61.485 62.100 0.058 0.000 1.031 105 T CB 2.109 71.022 68.868 0.075 0.000 1.046 105 T HN 0.363 nan 8.240 nan 0.000 0.479 106 V N 3.172 123.049 119.914 -0.062 0.000 2.427 106 V HA 0.494 4.657 4.120 0.071 0.000 0.286 106 V C 0.038 176.022 176.094 -0.183 0.000 1.034 106 V CA -0.694 61.534 62.300 -0.120 0.000 0.893 106 V CB 1.159 32.794 31.823 -0.313 0.000 0.982 106 V HN 0.907 nan 8.190 nan 0.000 0.452 107 M N 4.305 123.850 119.600 -0.092 0.000 2.456 107 M HA 0.600 5.123 4.480 0.071 0.000 0.324 107 M C -1.150 174.879 176.300 -0.452 0.000 1.124 107 M CA -0.754 54.298 55.300 -0.412 0.000 0.959 107 M CB 2.364 34.553 32.600 -0.685 0.000 1.692 107 M HN 0.343 nan 8.290 nan 0.000 0.444 108 V N 2.017 121.589 119.914 -0.569 0.000 2.417 108 V HA 0.445 4.608 4.120 0.071 0.000 0.291 108 V C -1.364 174.495 176.094 -0.392 0.000 1.024 108 V CA -0.493 61.640 62.300 -0.278 0.000 0.861 108 V CB 1.104 32.876 31.823 -0.085 0.000 0.985 108 V HN 0.787 nan 8.190 nan 0.000 0.436 109 W N 2.076 123.402 121.300 0.043 0.000 2.689 109 W HA 0.653 5.354 4.660 0.067 0.000 0.340 109 W C 0.080 176.616 176.519 0.028 0.000 1.060 109 W CA -0.627 56.727 57.345 0.015 0.000 1.218 109 W CB 1.289 30.759 29.460 0.017 0.000 1.410 109 W HN 0.482 nan 8.180 nan 0.000 0.528 110 E N 2.576 122.927 120.200 0.252 0.000 2.145 110 E HA 0.372 4.765 4.350 0.071 0.000 0.270 110 E C -0.973 175.707 176.600 0.133 0.000 0.906 110 E CA -0.514 55.989 56.400 0.171 0.000 0.761 110 E CB 0.749 30.518 29.700 0.116 0.000 1.116 110 E HN 0.246 nan 8.360 nan 0.000 0.408 111 I N 5.932 126.560 120.570 0.097 0.000 2.354 111 I HA 0.338 4.550 4.170 0.071 0.000 0.292 111 I C -2.216 173.938 176.117 0.061 0.000 0.989 111 I CA -2.991 58.290 61.300 -0.031 0.000 1.188 111 I CB 0.736 38.525 38.000 -0.351 0.000 1.342 111 I HN 0.403 nan 8.210 nan 0.000 0.457 112 P HA 0.081 nan 4.420 nan 0.000 0.272 112 P C -0.671 176.785 177.300 0.260 0.000 1.223 112 P CA -0.262 62.919 63.100 0.134 0.000 0.784 112 P CB 0.519 32.270 31.700 0.085 0.000 0.923 113 D N 1.479 122.010 120.400 0.219 0.000 2.434 113 D HA 0.245 4.927 4.640 0.071 0.000 0.252 113 D C 1.533 177.921 176.300 0.148 0.000 1.185 113 D CA 1.437 55.548 54.000 0.185 0.000 0.886 113 D CB 0.079 40.919 40.800 0.067 0.000 1.148 113 D HN 0.692 nan 8.370 nan 0.000 0.483 114 G N 1.482 110.384 108.800 0.171 0.000 2.201 114 G HA2 0.006 4.009 3.960 0.071 0.000 0.212 114 G HA3 0.006 4.009 3.960 0.071 0.000 0.212 114 G C 0.728 175.731 174.900 0.171 0.000 0.994 114 G CA 0.121 45.295 45.100 0.124 0.000 0.644 114 G HN 1.178 nan 8.290 nan 0.000 0.508 115 G N -0.615 108.356 108.800 0.285 0.000 2.698 115 G HA2 -0.015 3.988 3.960 0.071 0.000 0.233 115 G HA3 -0.015 3.988 3.960 0.071 0.000 0.233 115 G C 0.103 175.037 174.900 0.058 0.000 1.352 115 G CA -0.135 45.072 45.100 0.179 0.000 0.879 115 G HN 1.253 nan 8.290 nan 0.000 0.567 116 L N -0.136 121.085 121.223 -0.004 0.000 2.418 116 L HA 0.427 4.809 4.340 0.071 0.000 0.265 116 L C 1.704 178.568 176.870 -0.010 0.000 1.143 116 L CA -0.688 54.134 54.840 -0.031 0.000 0.809 116 L CB 1.209 43.215 42.059 -0.089 0.000 1.124 116 L HN 0.465 nan 8.230 nan 0.000 0.456 117 V N 1.659 121.567 119.914 -0.011 0.000 2.908 117 V HA 0.190 4.353 4.120 0.071 0.000 0.240 117 V C 0.436 176.518 176.094 -0.020 0.000 1.117 117 V CA 0.377 62.673 62.300 -0.007 0.000 1.133 117 V CB 0.171 31.994 31.823 0.001 0.000 0.857 117 V HN 0.455 nan 8.190 nan 0.000 0.478 118 L N 0.366 121.572 121.223 -0.028 0.000 2.341 118 L HA 0.552 4.934 4.340 0.071 0.000 0.267 118 L C -2.640 174.193 176.870 -0.063 0.000 1.009 118 L CA -1.986 52.832 54.840 -0.037 0.000 0.819 118 L CB 1.978 44.023 42.059 -0.024 0.000 1.323 118 L HN -0.016 nan 8.230 nan 0.000 0.425 119 P HA -0.019 nan 4.420 nan 0.000 0.263 119 P C -0.956 176.279 177.300 -0.109 0.000 1.175 119 P CA -0.061 62.971 63.100 -0.114 0.000 0.761 119 P CB 0.384 32.027 31.700 -0.096 0.000 0.794 120 L N 4.628 125.745 121.223 -0.177 0.000 2.272 120 L HA 0.326 4.708 4.340 0.071 0.000 0.289 120 L C 1.038 177.867 176.870 -0.069 0.000 1.032 120 L CA 0.330 55.102 54.840 -0.113 0.000 0.810 120 L CB 0.677 42.639 42.059 -0.163 0.000 1.205 120 L HN 0.291 nan 8.230 nan 0.000 0.422 121 R N 1.947 122.517 120.500 0.117 0.000 2.383 121 R HA 0.131 4.513 4.340 0.071 0.000 0.205 121 R C -0.327 176.146 176.300 0.289 0.000 0.875 121 R CA 0.015 56.234 56.100 0.198 0.000 1.039 121 R CB 0.597 30.937 30.300 0.067 0.000 1.267 121 R HN 0.765 nan 8.270 nan 0.000 0.635 122 E N 3.806 124.107 120.200 0.169 0.000 2.223 122 E HA 0.217 4.610 4.350 0.071 0.000 0.282 122 E C -2.366 174.171 176.600 -0.105 0.000 1.046 122 E CA -2.049 54.354 56.400 0.005 0.000 0.857 122 E CB 1.049 30.739 29.700 -0.017 0.000 1.055 122 E HN -0.106 nan 8.360 nan 0.000 0.409 123 P HA 0.026 nan 4.420 nan 0.000 0.280 123 P C 0.783 177.857 177.300 -0.378 0.000 1.272 123 P CA -0.651 61.948 63.100 -0.835 0.000 0.819 123 P CB 1.200 32.001 31.700 -1.499 0.000 1.122 124 V N 0.046 119.793 119.914 -0.278 0.000 2.332 124 V HA -0.137 4.025 4.120 0.071 0.000 0.248 124 V C 1.443 177.429 176.094 -0.180 0.000 1.055 124 V CA 1.974 64.185 62.300 -0.148 0.000 1.038 124 V CB -0.761 31.023 31.823 -0.066 0.000 0.651 124 V HN 0.530 nan 8.190 nan 0.000 0.450 125 I N -1.930 118.480 120.570 -0.267 0.000 2.841 125 I HA 0.415 4.628 4.170 0.071 0.000 0.298 125 I C -0.652 175.254 176.117 -0.351 0.000 1.304 125 I CA 0.059 61.210 61.300 -0.250 0.000 1.019 125 I CB 2.421 40.324 38.000 -0.163 0.000 1.282 125 I HN -0.128 nan 8.210 nan 0.000 0.432 126 T N 7.565 121.943 114.554 -0.294 0.000 2.758 126 T HA 0.555 4.947 4.350 0.071 0.000 0.285 126 T C -0.495 174.027 174.700 -0.296 0.000 0.981 126 T CA -0.281 61.639 62.100 -0.300 0.000 0.965 126 T CB 0.531 69.263 68.868 -0.227 0.000 0.927 126 T HN 0.358 nan 8.240 nan 0.000 0.448 127 L N 4.237 125.204 121.223 -0.426 0.000 2.272 127 L HA 0.407 4.790 4.340 0.071 0.000 0.284 127 L C 0.494 177.103 176.870 -0.435 0.000 1.045 127 L CA -0.485 53.930 54.840 -0.708 0.000 0.842 127 L CB 0.583 41.742 42.059 -1.500 0.000 1.224 127 L HN 0.546 nan 8.230 nan 0.000 0.430 128 E N 1.862 121.993 120.200 -0.115 0.000 2.191 128 E HA 0.614 5.006 4.350 0.071 0.000 0.278 128 E C 0.493 177.269 176.600 0.293 0.000 0.972 128 E CA -0.081 56.370 56.400 0.084 0.000 0.804 128 E CB 2.301 32.028 29.700 0.046 0.000 1.110 128 E HN 0.749 nan 8.360 nan 0.000 0.394 129 G N 2.329 111.278 108.800 0.249 0.000 4.040 129 G HA2 -0.119 3.883 3.960 0.071 0.000 0.192 129 G HA3 -0.119 3.883 3.960 0.071 0.000 0.192 129 G C -0.118 174.807 174.900 0.043 0.000 0.963 129 G CA -0.574 44.618 45.100 0.153 0.000 0.886 129 G HN 0.524 nan 8.290 nan 0.000 0.333 130 H N 1.979 121.160 119.070 0.185 0.000 2.848 130 H HA 0.287 4.883 4.556 0.066 0.000 0.341 130 H C 1.471 176.837 175.328 0.064 0.000 1.060 130 H CA 1.364 57.476 56.048 0.107 0.000 1.444 130 H CB 1.543 31.373 29.762 0.112 0.000 1.446 130 H HN 0.366 nan 8.280 nan 0.000 0.583 131 T N -0.010 114.641 114.554 0.162 0.000 3.086 131 T HA 0.192 4.585 4.350 0.071 0.000 0.250 131 T C 0.610 175.354 174.700 0.073 0.000 1.074 131 T CA -0.123 62.033 62.100 0.093 0.000 0.988 131 T CB 0.501 69.404 68.868 0.059 0.000 0.988 131 T HN 0.189 nan 8.240 nan 0.000 0.530 132 K N 1.236 121.685 120.400 0.082 0.000 2.399 132 K HA 0.537 4.900 4.320 0.071 0.000 0.260 132 K C -0.552 176.039 176.600 -0.016 0.000 1.049 132 K CA -1.314 54.989 56.287 0.028 0.000 0.890 132 K CB 1.423 33.940 32.500 0.028 0.000 1.430 132 K HN 0.283 nan 8.250 nan 0.000 0.459 133 R N 0.040 120.498 120.500 -0.071 0.000 2.679 133 R HA 0.267 4.649 4.340 0.071 0.000 0.268 133 R C -0.742 175.439 176.300 -0.198 0.000 1.044 133 R CA -0.433 55.574 56.100 -0.156 0.000 1.105 133 R CB -0.059 30.101 30.300 -0.233 0.000 0.989 133 R HN 0.098 nan 8.270 nan 0.000 0.447 134 V N 2.425 122.191 119.914 -0.246 0.000 2.328 134 V HA 0.361 4.524 4.120 0.071 0.000 0.278 134 V C 0.832 176.795 176.094 -0.218 0.000 1.021 134 V CA -0.159 61.980 62.300 -0.267 0.000 0.838 134 V CB 1.365 33.024 31.823 -0.274 0.000 0.999 134 V HN 1.062 nan 8.190 nan 0.000 0.447 135 G N 4.813 113.578 108.800 -0.058 0.000 3.651 135 G HA2 0.473 4.476 3.960 0.071 0.000 0.279 135 G HA3 0.473 4.476 3.960 0.071 0.000 0.279 135 G C -0.008 175.121 174.900 0.382 0.000 1.024 135 G CA 0.097 45.285 45.100 0.148 0.000 0.813 135 G HN 0.567 nan 8.290 nan 0.000 0.518 136 I N 1.534 122.193 120.570 0.148 0.000 2.529 136 I HA 0.284 4.496 4.170 0.071 0.000 0.284 136 I C -0.778 175.361 176.117 0.037 0.000 1.088 136 I CA -1.133 60.231 61.300 0.107 0.000 1.062 136 I CB 2.454 40.487 38.000 0.055 0.000 1.218 136 I HN -0.084 nan 8.210 nan 0.000 0.442 137 V N 2.931 122.864 119.914 0.032 0.000 2.555 137 V HA 1.009 5.171 4.120 0.071 0.000 0.302 137 V C -0.291 175.820 176.094 0.028 0.000 1.038 137 V CA -0.445 61.847 62.300 -0.012 0.000 0.887 137 V CB 1.679 33.442 31.823 -0.099 0.000 0.991 137 V HN 0.788 nan 8.190 nan 0.000 0.434 138 A N 4.061 126.908 122.820 0.045 0.000 2.476 138 A HA 0.659 5.022 4.320 0.071 0.000 0.280 138 A C -1.194 176.614 177.584 0.374 0.000 1.081 138 A CA -0.535 51.636 52.037 0.225 0.000 0.753 138 A CB 0.515 19.635 19.000 0.199 0.000 1.248 138 A HN 0.928 nan 8.150 nan 0.000 0.424 139 W N 2.539 124.015 121.300 0.294 0.000 2.216 139 W HA 0.224 4.920 4.660 0.060 0.000 0.326 139 W C 1.132 177.646 176.519 -0.009 0.000 1.319 139 W CA 0.670 58.122 57.345 0.178 0.000 1.213 139 W CB 0.378 29.875 29.460 0.061 0.000 1.171 139 W HN 0.630 nan 8.180 nan 0.000 0.557 140 H N 6.079 125.045 119.070 -0.173 0.000 3.034 140 H HA -0.048 4.575 4.556 0.111 0.000 0.324 140 H C -1.243 173.813 175.328 -0.453 0.000 1.015 140 H CA -0.293 55.147 56.048 -1.013 0.000 1.429 140 H CB 1.203 30.311 29.762 -1.089 0.000 1.429 140 H HN 0.211 nan 8.280 nan 0.000 0.585 141 P HA -0.069 nan 4.420 nan 0.000 0.225 141 P C 0.994 178.370 177.300 0.127 0.000 1.156 141 P CA 1.402 64.413 63.100 -0.149 0.000 0.787 141 P CB 0.432 32.049 31.700 -0.138 0.000 0.802 142 T N -5.356 109.329 114.554 0.219 0.000 2.992 142 T HA 0.433 4.825 4.350 0.071 0.000 0.255 142 T C 0.754 175.458 174.700 0.007 0.000 0.938 142 T CA 0.085 62.285 62.100 0.167 0.000 0.895 142 T CB -0.413 68.513 68.868 0.096 0.000 1.221 142 T HN 0.042 nan 8.240 nan 0.000 0.512 143 A N 2.298 125.066 122.820 -0.087 0.000 2.276 143 A HA 0.601 4.963 4.320 0.071 0.000 0.300 143 A C 0.191 177.682 177.584 -0.155 0.000 1.235 143 A CA -0.559 51.261 52.037 -0.362 0.000 0.867 143 A CB 0.365 18.725 19.000 -1.067 0.000 1.137 143 A HN 0.556 nan 8.150 nan 0.000 0.527 144 Q N 2.556 122.289 119.800 -0.113 0.000 2.263 144 Q HA 0.008 4.390 4.340 0.071 0.000 0.289 144 Q C -0.119 175.928 176.000 0.078 0.000 1.061 144 Q CA 0.677 56.469 55.803 -0.019 0.000 0.927 144 Q CB 0.044 28.751 28.738 -0.051 0.000 1.154 144 Q HN 0.811 nan 8.270 nan 0.000 0.378 145 N N 1.459 120.285 118.700 0.209 0.000 2.948 145 N HA -0.159 4.624 4.740 0.071 0.000 0.239 145 N C -1.415 174.273 175.510 0.297 0.000 0.954 145 N CA 0.862 54.085 53.050 0.289 0.000 0.941 145 N CB -1.184 37.414 38.487 0.186 0.000 1.101 145 N HN 0.327 nan 8.380 nan 0.000 0.579 146 V N 1.519 121.561 119.914 0.214 0.000 2.406 146 V HA 0.493 4.656 4.120 0.071 0.000 0.272 146 V C 0.222 176.431 176.094 0.192 0.000 1.043 146 V CA -0.527 61.836 62.300 0.105 0.000 0.915 146 V CB 1.471 33.141 31.823 -0.255 0.000 0.988 146 V HN 0.194 nan 8.190 nan 0.000 0.466 147 L N 6.601 127.928 121.223 0.174 0.000 2.409 147 L HA 0.654 5.037 4.340 0.071 0.000 0.272 147 L C -0.923 176.146 176.870 0.331 0.000 0.980 147 L CA -0.216 54.643 54.840 0.032 0.000 0.826 147 L CB 1.739 43.499 42.059 -0.498 0.000 1.268 147 L HN 0.625 nan 8.230 nan 0.000 0.407 148 L N 4.485 125.920 121.223 0.354 0.000 2.322 148 L HA 0.847 5.229 4.340 0.071 0.000 0.279 148 L C -0.540 176.469 176.870 0.231 0.000 1.036 148 L CA 0.012 55.037 54.840 0.308 0.000 0.807 148 L CB 1.605 43.780 42.059 0.193 0.000 1.226 148 L HN 0.890 nan 8.230 nan 0.000 0.433 149 S N 3.459 119.345 115.700 0.311 0.000 2.548 149 S HA 0.913 5.425 4.470 0.071 0.000 0.286 149 S C -0.803 173.926 174.600 0.215 0.000 1.098 149 S CA -0.624 57.744 58.200 0.280 0.000 0.930 149 S CB 1.920 65.400 63.200 0.466 0.000 1.070 149 S HN 0.909 nan 8.310 nan 0.000 0.480 150 A N 1.499 124.334 122.820 0.025 0.000 2.330 150 A HA 0.902 5.264 4.320 0.071 0.000 0.313 150 A C 0.245 177.713 177.584 -0.194 0.000 1.124 150 A CA -0.453 51.568 52.037 -0.026 0.000 0.774 150 A CB 1.021 19.979 19.000 -0.069 0.000 1.198 150 A HN 1.360 nan 8.150 nan 0.000 0.465 151 G N -0.656 107.985 108.800 -0.264 0.000 2.601 151 G HA2 0.436 4.438 3.960 0.071 0.000 0.317 151 G HA3 0.436 4.438 3.960 0.071 0.000 0.317 151 G C 0.385 175.270 174.900 -0.025 0.000 1.246 151 G CA -0.258 44.685 45.100 -0.261 0.000 1.012 151 G HN 0.758 nan 8.290 nan 0.000 0.494 152 C N 0.379 119.682 119.300 0.006 0.000 2.573 152 C HA 0.093 4.596 4.460 0.071 0.000 0.273 152 C C 1.745 176.762 174.990 0.045 0.000 1.346 152 C CA 0.272 59.321 59.018 0.051 0.000 1.702 152 C CB -1.264 26.517 27.740 0.068 0.000 1.751 152 C HN 0.778 nan 8.230 nan 0.000 0.583 153 D N -0.202 120.238 120.400 0.067 0.000 2.336 153 D HA -0.044 4.638 4.640 0.071 0.000 0.229 153 D C 0.468 176.806 176.300 0.064 0.000 1.061 153 D CA 0.256 54.301 54.000 0.075 0.000 0.875 153 D CB -0.757 40.108 40.800 0.109 0.000 0.904 153 D HN 0.267 nan 8.370 nan 0.000 0.525 154 N N -0.831 117.899 118.700 0.049 0.000 2.747 154 N HA -0.138 4.644 4.740 0.071 0.000 0.249 154 N C -0.986 174.563 175.510 0.064 0.000 1.107 154 N CA 0.640 53.708 53.050 0.029 0.000 0.707 154 N CB -1.743 36.755 38.487 0.019 0.000 1.054 154 N HN 0.240 nan 8.380 nan 0.000 0.555 155 V N 0.969 120.945 119.914 0.103 0.000 2.628 155 V HA 0.543 4.705 4.120 0.071 0.000 0.306 155 V C 0.771 176.961 176.094 0.160 0.000 1.045 155 V CA -0.707 61.657 62.300 0.106 0.000 0.905 155 V CB 2.482 34.348 31.823 0.070 0.000 0.997 155 V HN 0.070 nan 8.190 nan 0.000 0.436 156 I N 5.118 125.736 120.570 0.080 0.000 2.354 156 I HA 0.475 4.688 4.170 0.071 0.000 0.292 156 I C -0.751 175.339 176.117 -0.045 0.000 0.989 156 I CA -0.378 60.957 61.300 0.057 0.000 1.188 156 I CB 1.536 39.535 38.000 -0.001 0.000 1.342 156 I HN 0.325 nan 8.210 nan 0.000 0.457 157 L N 6.776 127.952 121.223 -0.079 0.000 2.346 157 L HA 0.600 4.983 4.340 0.071 0.000 0.276 157 L C -0.721 175.918 176.870 -0.385 0.000 1.006 157 L CA -0.941 53.649 54.840 -0.415 0.000 0.817 157 L CB 2.203 43.772 42.059 -0.818 0.000 1.272 157 L HN 0.251 nan 8.230 nan 0.000 0.421 158 V N 1.181 120.871 119.914 -0.374 0.000 2.459 158 V HA 0.424 4.586 4.120 0.071 0.000 0.295 158 V C -0.988 174.951 176.094 -0.258 0.000 1.029 158 V CA -0.540 61.687 62.300 -0.122 0.000 0.874 158 V CB 1.389 33.344 31.823 0.220 0.000 0.985 158 V HN 0.594 nan 8.190 nan 0.000 0.438 159 W N 1.409 122.769 121.300 0.101 0.000 2.689 159 W HA 0.539 5.236 4.660 0.062 0.000 0.340 159 W C -0.186 176.374 176.519 0.068 0.000 1.060 159 W CA -0.747 56.631 57.345 0.056 0.000 1.218 159 W CB 0.846 30.306 29.460 -0.000 0.000 1.410 159 W HN 0.395 nan 8.180 nan 0.000 0.528 160 D N 1.524 122.107 120.400 0.305 0.000 2.428 160 D HA 0.141 4.824 4.640 0.071 0.000 0.221 160 D C 0.897 177.318 176.300 0.201 0.000 1.123 160 D CA -0.082 54.047 54.000 0.216 0.000 0.869 160 D CB 1.559 42.456 40.800 0.160 0.000 1.032 160 D HN 0.212 nan 8.370 nan 0.000 0.506 161 V N 3.805 123.832 119.914 0.187 0.000 2.568 161 V HA -0.145 4.018 4.120 0.071 0.000 0.253 161 V C 2.427 178.587 176.094 0.110 0.000 1.072 161 V CA 2.042 64.421 62.300 0.131 0.000 1.084 161 V CB -0.476 31.464 31.823 0.196 0.000 0.676 161 V HN 0.675 nan 8.190 nan 0.000 0.469 162 G N 0.220 109.092 108.800 0.121 0.000 2.422 162 G HA2 -0.209 3.793 3.960 0.071 0.000 0.218 162 G HA3 -0.209 3.793 3.960 0.071 0.000 0.218 162 G C 1.583 176.524 174.900 0.068 0.000 1.140 162 G CA 1.542 46.695 45.100 0.087 0.000 0.775 162 G HN 0.613 nan 8.290 nan 0.000 0.545 163 T N -3.983 110.619 114.554 0.079 0.000 3.010 163 T HA 0.410 4.802 4.350 0.071 0.000 0.257 163 T C 1.801 176.544 174.700 0.071 0.000 1.020 163 T CA 0.905 63.045 62.100 0.068 0.000 0.938 163 T CB 0.464 69.375 68.868 0.071 0.000 1.049 163 T HN 1.269 nan 8.240 nan 0.000 0.522 164 G N 1.379 110.228 108.800 0.082 0.000 2.155 164 G HA2 -0.035 3.967 3.960 0.071 0.000 0.257 164 G HA3 -0.035 3.967 3.960 0.071 0.000 0.257 164 G C 0.218 175.227 174.900 0.182 0.000 0.983 164 G CA -0.050 45.094 45.100 0.074 0.000 0.676 164 G HN 1.256 nan 8.290 nan 0.000 0.528 165 A N -0.181 122.772 122.820 0.222 0.000 2.305 165 A HA 0.910 5.273 4.320 0.071 0.000 0.322 165 A C 0.594 178.355 177.584 0.295 0.000 1.187 165 A CA 0.560 52.734 52.037 0.228 0.000 0.825 165 A CB 1.180 20.255 19.000 0.125 0.000 1.164 165 A HN 1.996 nan 8.150 nan 0.000 0.498 166 A N 2.173 125.092 122.820 0.166 0.000 2.410 166 A HA 0.439 4.801 4.320 0.071 0.000 0.292 166 A C 1.043 178.533 177.584 -0.156 0.000 1.232 166 A CA 0.207 52.075 52.037 -0.281 0.000 0.893 166 A CB -0.523 18.107 19.000 -0.617 0.000 1.131 166 A HN 1.828 nan 8.150 nan 0.000 0.530 167 V N 1.530 121.383 119.914 -0.101 0.000 3.125 167 V HA 0.346 4.508 4.120 0.071 0.000 0.249 167 V C 0.462 176.538 176.094 -0.030 0.000 1.113 167 V CA 0.559 62.850 62.300 -0.015 0.000 1.106 167 V CB -1.137 30.731 31.823 0.075 0.000 0.768 167 V HN 0.552 nan 8.190 nan 0.000 0.468 168 L N 0.010 121.194 121.223 -0.065 0.000 2.350 168 L HA 0.794 5.176 4.340 0.071 0.000 0.260 168 L C -0.647 176.141 176.870 -0.137 0.000 1.015 168 L CA -0.311 54.496 54.840 -0.054 0.000 0.821 168 L CB 2.473 44.560 42.059 0.047 0.000 1.370 168 L HN -0.073 nan 8.230 nan 0.000 0.416 169 T N 2.147 116.640 114.554 -0.103 0.000 3.011 169 T HA 0.552 4.945 4.350 0.071 0.000 0.303 169 T C -0.761 173.900 174.700 -0.065 0.000 0.997 169 T CA -0.415 61.612 62.100 -0.122 0.000 1.007 169 T CB 1.200 69.990 68.868 -0.131 0.000 1.017 169 T HN 0.254 nan 8.240 nan 0.000 0.443 170 L N 2.944 124.142 121.223 -0.041 0.000 2.276 170 L HA 0.665 5.047 4.340 0.071 0.000 0.286 170 L C 1.120 177.994 176.870 0.007 0.000 1.024 170 L CA -0.713 54.124 54.840 -0.006 0.000 0.826 170 L CB 1.192 43.276 42.059 0.042 0.000 1.211 170 L HN 0.770 nan 8.230 nan 0.000 0.422 171 G N 2.625 111.417 108.800 -0.015 0.000 2.588 171 G HA2 0.340 4.342 3.960 0.071 0.000 0.281 171 G HA3 0.340 4.342 3.960 0.071 0.000 0.281 171 G C -1.865 173.038 174.900 0.006 0.000 1.236 171 G CA -0.993 44.100 45.100 -0.011 0.000 0.969 171 G HN 0.466 nan 8.290 nan 0.000 0.504 172 P HA 0.020 nan 4.420 nan 0.000 0.242 172 P C 0.832 178.119 177.300 -0.022 0.000 1.197 172 P CA 0.645 63.751 63.100 0.009 0.000 0.765 172 P CB 0.149 31.854 31.700 0.009 0.000 0.936 173 D N -0.348 120.029 120.400 -0.038 0.000 2.269 173 D HA -0.072 4.610 4.640 0.071 0.000 0.208 173 D C 1.443 177.682 176.300 -0.101 0.000 0.963 173 D CA 0.722 54.687 54.000 -0.059 0.000 0.864 173 D CB -0.649 40.119 40.800 -0.053 0.000 0.936 173 D HN 0.077 nan 8.370 nan 0.000 0.505 174 V N -0.173 119.663 119.914 -0.130 0.000 2.426 174 V HA -0.011 4.152 4.120 0.071 0.000 0.242 174 V C 0.341 176.159 176.094 -0.459 0.000 1.036 174 V CA 0.857 62.986 62.300 -0.286 0.000 1.044 174 V CB -0.679 30.966 31.823 -0.297 0.000 0.688 174 V HN 0.186 nan 8.190 nan 0.000 0.462 175 H N 0.247 119.275 119.070 -0.069 0.000 2.866 175 H HA 0.343 4.939 4.556 0.067 0.000 0.287 175 H C -2.203 173.078 175.328 -0.080 0.000 1.106 175 H CA -1.639 54.357 56.048 -0.087 0.000 1.396 175 H CB 1.383 31.086 29.762 -0.098 0.000 1.469 175 H HN 0.136 nan 8.280 nan 0.000 0.500 176 P HA -0.038 nan 4.420 nan 0.000 0.236 176 P C 0.106 177.389 177.300 -0.028 0.000 1.177 176 P CA 0.895 63.982 63.100 -0.021 0.000 0.773 176 P CB 0.720 32.396 31.700 -0.039 0.000 0.878 177 D N -2.346 118.028 120.400 -0.045 0.000 2.714 177 D HA 0.195 4.877 4.640 0.071 0.000 0.278 177 D C -0.488 175.726 176.300 -0.143 0.000 1.102 177 D CA -0.573 53.375 54.000 -0.087 0.000 1.108 177 D CB 0.942 41.675 40.800 -0.110 0.000 1.444 177 D HN -0.334 nan 8.370 nan 0.000 0.568 178 T N 0.952 115.385 114.554 -0.202 0.000 2.891 178 T HA 0.099 4.492 4.350 0.071 0.000 0.296 178 T C 0.477 174.912 174.700 -0.442 0.000 1.025 178 T CA 0.504 62.443 62.100 -0.267 0.000 1.149 178 T CB -0.277 68.433 68.868 -0.263 0.000 1.007 178 T HN 0.124 nan 8.240 nan 0.000 0.528 179 I N 4.094 124.475 120.570 -0.315 0.000 2.301 179 I HA 0.166 4.378 4.170 0.071 0.000 0.292 179 I C 0.423 176.365 176.117 -0.292 0.000 1.046 179 I CA -0.505 60.575 61.300 -0.366 0.000 1.282 179 I CB 0.762 38.537 38.000 -0.375 0.000 1.409 179 I HN 0.672 nan 8.210 nan 0.000 0.484 180 Y N 3.517 123.637 120.300 -0.299 0.000 2.337 180 Y HA 0.002 4.589 4.550 0.062 0.000 0.293 180 Y C 1.341 176.891 175.900 -0.584 0.000 1.123 180 Y CA -0.138 57.700 58.100 -0.436 0.000 1.201 180 Y CB -0.046 38.132 38.460 -0.470 0.000 1.011 180 Y HN 0.635 nan 8.280 nan 0.000 0.545 181 S N -1.511 114.004 115.700 -0.308 0.000 2.552 181 S HA 0.705 5.218 4.470 0.071 0.000 0.272 181 S C -1.534 172.931 174.600 -0.226 0.000 1.150 181 S CA -0.935 57.089 58.200 -0.294 0.000 0.849 181 S CB 1.841 64.813 63.200 -0.380 0.000 1.113 181 S HN -0.214 nan 8.310 nan 0.000 0.458 182 V N 1.532 121.340 119.914 -0.176 0.000 2.686 182 V HA 0.703 4.866 4.120 0.071 0.000 0.306 182 V C -1.359 174.650 176.094 -0.143 0.000 1.065 182 V CA -0.418 61.764 62.300 -0.195 0.000 0.894 182 V CB 1.894 33.577 31.823 -0.233 0.000 1.004 182 V HN 1.048 nan 8.190 nan 0.000 0.424 183 D N 2.149 122.472 120.400 -0.128 0.000 2.780 183 D HA 0.532 5.214 4.640 0.071 0.000 0.242 183 D C -1.191 175.213 176.300 0.174 0.000 1.135 183 D CA -0.243 53.774 54.000 0.029 0.000 0.859 183 D CB 1.602 42.429 40.800 0.045 0.000 1.530 183 D HN 0.397 nan 8.370 nan 0.000 0.493 184 W N 2.643 124.068 121.300 0.208 0.000 2.316 184 W HA 0.307 5.131 4.660 0.273 0.000 0.321 184 W C 1.050 177.661 176.519 0.153 0.000 1.203 184 W CA -0.629 56.806 57.345 0.151 0.000 1.214 184 W CB 1.012 30.428 29.460 -0.073 0.000 1.169 184 W HN 0.335 nan 8.180 nan 0.000 0.561 185 S N 1.694 117.442 115.700 0.079 0.000 2.598 185 S HA 0.052 4.564 4.470 0.071 0.000 0.256 185 S C 1.322 175.871 174.600 -0.085 0.000 1.350 185 S CA -0.425 57.493 58.200 -0.470 0.000 0.984 185 S CB 0.892 63.588 63.200 -0.841 0.000 0.930 185 S HN 0.617 nan 8.310 nan 0.000 0.577 186 R N 1.499 121.953 120.500 -0.076 0.000 2.113 186 R HA -0.188 4.195 4.340 0.071 0.000 0.244 186 R C 1.346 177.655 176.300 0.016 0.000 1.142 186 R CA 2.467 58.587 56.100 0.032 0.000 0.953 186 R CB -0.937 29.399 30.300 0.061 0.000 0.860 186 R HN 0.911 nan 8.270 nan 0.000 0.438 187 D N -1.798 118.605 120.400 0.006 0.000 2.340 187 D HA 0.130 4.813 4.640 0.071 0.000 0.217 187 D C 0.936 177.276 176.300 0.068 0.000 1.081 187 D CA 0.598 54.629 54.000 0.051 0.000 0.842 187 D CB -0.103 40.746 40.800 0.083 0.000 0.934 187 D HN 0.432 nan 8.370 nan 0.000 0.511 188 G N 0.295 109.070 108.800 -0.042 0.000 2.180 188 G HA2 -0.355 3.647 3.960 0.071 0.000 0.263 188 G HA3 -0.355 3.647 3.960 0.071 0.000 0.263 188 G C 1.181 176.385 174.900 0.507 0.000 0.989 188 G CA 0.642 45.638 45.100 -0.174 0.000 0.692 188 G HN 0.754 nan 8.290 nan 0.000 0.526 189 A N -1.141 121.938 122.820 0.430 0.000 2.066 189 A HA 0.589 4.952 4.320 0.071 0.000 0.218 189 A C 1.146 178.976 177.584 0.410 0.000 1.157 189 A CA 1.334 53.646 52.037 0.459 0.000 0.670 189 A CB 0.118 19.258 19.000 0.233 0.000 0.804 189 A HN 0.803 nan 8.150 nan 0.000 0.453 190 L N -0.392 121.031 121.223 0.333 0.000 2.393 190 L HA 0.593 4.976 4.340 0.071 0.000 0.260 190 L C -0.714 176.373 176.870 0.361 0.000 1.002 190 L CA -1.012 53.995 54.840 0.279 0.000 0.818 190 L CB 2.226 44.366 42.059 0.134 0.000 1.369 190 L HN 0.388 nan 8.230 nan 0.000 0.412 191 I N -1.389 119.363 120.570 0.303 0.000 2.693 191 I HA 0.661 4.874 4.170 0.071 0.000 0.303 191 I C -0.881 175.382 176.117 0.244 0.000 1.025 191 I CA -0.595 60.837 61.300 0.221 0.000 1.086 191 I CB 2.125 40.004 38.000 -0.202 0.000 1.268 191 I HN 0.565 nan 8.210 nan 0.000 0.440 192 C N 4.385 123.676 119.300 -0.015 0.000 2.319 192 C HA 0.829 5.331 4.460 0.071 0.000 0.323 192 C C 0.322 175.169 174.990 -0.237 0.000 1.277 192 C CA 0.236 59.044 59.018 -0.349 0.000 1.517 192 C CB 0.411 27.546 27.740 -1.008 0.000 2.206 192 C HN 0.998 nan 8.230 nan 0.000 0.486 193 T N 2.409 116.866 114.554 -0.162 0.000 2.908 193 T HA 0.711 5.103 4.350 0.071 0.000 0.290 193 T C -0.567 174.052 174.700 -0.135 0.000 1.034 193 T CA -0.469 61.537 62.100 -0.156 0.000 1.010 193 T CB 1.717 70.523 68.868 -0.103 0.000 1.068 193 T HN 0.769 nan 8.240 nan 0.000 0.481 194 S N 0.440 116.044 115.700 -0.161 0.000 2.532 194 S HA 0.648 5.160 4.470 0.071 0.000 0.299 194 S C -0.819 173.702 174.600 -0.131 0.000 1.105 194 S CA -0.729 57.414 58.200 -0.094 0.000 1.018 194 S CB 0.694 63.863 63.200 -0.053 0.000 1.021 194 S HN 1.100 nan 8.310 nan 0.000 0.483 195 C N 4.924 124.152 119.300 -0.120 0.000 2.707 195 C HA 0.603 5.106 4.460 0.071 0.000 0.313 195 C C 1.684 176.431 174.990 -0.405 0.000 1.209 195 C CA -0.713 58.133 59.018 -0.287 0.000 1.635 195 C CB 1.349 29.044 27.740 -0.075 0.000 2.206 195 C HN 1.206 nan 8.230 nan 0.000 0.485 196 R N 1.457 121.521 120.500 -0.727 0.000 2.193 196 R HA -0.097 4.286 4.340 0.071 0.000 0.229 196 R C 1.369 177.590 176.300 -0.131 0.000 1.110 196 R CA 2.235 58.026 56.100 -0.515 0.000 0.988 196 R CB -0.139 29.862 30.300 -0.498 0.000 0.871 196 R HN 0.914 nan 8.270 nan 0.000 0.458 197 D N 0.453 120.780 120.400 -0.123 0.000 2.378 197 D HA -0.132 4.551 4.640 0.071 0.000 0.227 197 D C -0.083 176.199 176.300 -0.030 0.000 1.012 197 D CA 0.521 54.486 54.000 -0.058 0.000 0.905 197 D CB -0.049 40.715 40.800 -0.060 0.000 0.895 197 D HN 0.310 nan 8.370 nan 0.000 0.532 198 K N -1.276 119.119 120.400 -0.008 0.000 3.467 198 K HA -0.184 4.178 4.320 0.071 0.000 0.309 198 K C -0.260 176.326 176.600 -0.023 0.000 1.350 198 K CA 0.544 56.845 56.287 0.023 0.000 0.934 198 K CB -1.465 31.053 32.500 0.030 0.000 1.312 198 K HN 0.293 nan 8.250 nan 0.000 0.461 199 R N 0.961 121.432 120.500 -0.048 0.000 2.346 199 R HA 0.428 4.811 4.340 0.071 0.000 0.311 199 R C -0.189 176.060 176.300 -0.086 0.000 0.983 199 R CA -0.711 55.339 56.100 -0.082 0.000 0.880 199 R CB 1.745 31.994 30.300 -0.085 0.000 1.100 199 R HN -0.144 nan 8.270 nan 0.000 0.453 200 V N 4.509 124.337 119.914 -0.142 0.000 2.364 200 V HA 0.307 4.469 4.120 0.071 0.000 0.272 200 V C 0.335 176.338 176.094 -0.151 0.000 1.036 200 V CA -0.500 61.706 62.300 -0.157 0.000 0.880 200 V CB 0.931 32.613 31.823 -0.236 0.000 0.991 200 V HN 0.638 nan 8.190 nan 0.000 0.460 201 R N 3.297 123.739 120.500 -0.097 0.000 2.474 201 R HA 0.709 5.091 4.340 0.071 0.000 0.295 201 R C -1.173 175.085 176.300 -0.070 0.000 0.980 201 R CA -0.700 55.354 56.100 -0.077 0.000 0.934 201 R CB 2.183 32.453 30.300 -0.049 0.000 1.101 201 R HN 0.495 nan 8.270 nan 0.000 0.469 202 V N 5.321 125.209 119.914 -0.043 0.000 2.334 202 V HA 0.408 4.571 4.120 0.071 0.000 0.281 202 V C -0.149 175.981 176.094 0.060 0.000 1.016 202 V CA -0.490 61.830 62.300 0.033 0.000 0.832 202 V CB 1.105 32.974 31.823 0.076 0.000 0.999 202 V HN 0.595 nan 8.190 nan 0.000 0.439 203 I N 3.451 124.076 120.570 0.090 0.000 2.465 203 I HA 0.449 4.661 4.170 0.071 0.000 0.291 203 I C 0.008 176.191 176.117 0.110 0.000 1.014 203 I CA -0.706 60.634 61.300 0.067 0.000 1.093 203 I CB 2.151 40.175 38.000 0.039 0.000 1.267 203 I HN 0.420 nan 8.210 nan 0.000 0.431 204 E N 8.889 129.140 120.200 0.086 0.000 2.003 204 E HA 0.175 4.568 4.350 0.071 0.000 0.279 204 E C -1.861 174.793 176.600 0.090 0.000 1.132 204 E CA -2.201 54.260 56.400 0.102 0.000 0.888 204 E CB 1.070 30.803 29.700 0.054 0.000 1.056 204 E HN 0.317 nan 8.360 nan 0.000 0.399 205 P HA -0.077 nan 4.420 nan 0.000 0.223 205 P C 0.903 178.251 177.300 0.080 0.000 1.151 205 P CA 0.721 63.909 63.100 0.147 0.000 0.787 205 P CB 0.462 32.335 31.700 0.289 0.000 0.788 206 R N 1.019 121.517 120.500 -0.004 0.000 2.062 206 R HA -0.020 4.362 4.340 0.071 0.000 0.229 206 R C 2.302 178.555 176.300 -0.078 0.000 1.128 206 R CA 1.349 57.378 56.100 -0.118 0.000 0.960 206 R CB -0.344 29.762 30.300 -0.324 0.000 0.855 206 R HN 0.275 nan 8.270 nan 0.000 0.432 207 K N -0.405 119.959 120.400 -0.060 0.000 2.374 207 K HA 0.148 4.510 4.320 0.071 0.000 0.196 207 K C 0.585 177.167 176.600 -0.030 0.000 1.023 207 K CA 0.763 57.023 56.287 -0.046 0.000 1.103 207 K CB 0.845 33.317 32.500 -0.047 0.000 0.848 207 K HN 0.225 nan 8.250 nan 0.000 0.528 208 G N 1.581 110.372 108.800 -0.016 0.000 2.249 208 G HA2 -0.238 3.765 3.960 0.071 0.000 0.273 208 G HA3 -0.238 3.765 3.960 0.071 0.000 0.273 208 G C -0.227 174.658 174.900 -0.025 0.000 1.036 208 G CA 0.688 45.778 45.100 -0.016 0.000 0.824 208 G HN 0.405 nan 8.290 nan 0.000 0.504 209 T N 0.284 114.829 114.554 -0.015 0.000 2.767 209 T HA 0.467 4.860 4.350 0.071 0.000 0.288 209 T C 0.654 175.344 174.700 -0.017 0.000 0.963 209 T CA -0.431 61.657 62.100 -0.021 0.000 1.019 209 T CB 2.115 70.974 68.868 -0.015 0.000 0.923 209 T HN 0.355 nan 8.240 nan 0.000 0.468 210 V N 5.312 125.205 119.914 -0.036 0.000 2.415 210 V HA 0.060 4.223 4.120 0.071 0.000 0.267 210 V C 1.495 177.574 176.094 -0.026 0.000 1.042 210 V CA 0.010 62.287 62.300 -0.038 0.000 1.000 210 V CB 0.497 32.277 31.823 -0.070 0.000 1.015 210 V HN 0.894 nan 8.190 nan 0.000 0.478 211 V N 2.122 122.032 119.914 -0.006 0.000 3.471 211 V HA 0.706 4.868 4.120 0.071 0.000 0.258 211 V C 0.681 176.766 176.094 -0.015 0.000 1.192 211 V CA 0.782 63.081 62.300 -0.003 0.000 1.116 211 V CB -0.026 31.809 31.823 0.021 0.000 0.792 211 V HN 0.916 nan 8.190 nan 0.000 0.459 212 A N -0.428 122.378 122.820 -0.023 0.000 2.594 212 A HA 0.776 5.139 4.320 0.071 0.000 0.296 212 A C -1.038 176.503 177.584 -0.072 0.000 1.061 212 A CA -0.440 51.569 52.037 -0.046 0.000 0.689 212 A CB 1.738 20.719 19.000 -0.032 0.000 1.280 212 A HN 0.341 nan 8.150 nan 0.000 0.406 213 E N 0.299 120.440 120.200 -0.099 0.000 2.321 213 E HA 0.527 4.920 4.350 0.071 0.000 0.278 213 E C -1.513 174.986 176.600 -0.168 0.000 0.902 213 E CA -0.662 55.662 56.400 -0.127 0.000 0.758 213 E CB 1.801 31.437 29.700 -0.107 0.000 1.213 213 E HN 0.489 nan 8.360 nan 0.000 0.426 214 K N 2.803 123.060 120.400 -0.239 0.000 2.358 214 K HA 0.265 4.627 4.320 0.071 0.000 0.260 214 K C -1.444 175.002 176.600 -0.256 0.000 0.956 214 K CA -0.659 55.440 56.287 -0.313 0.000 0.834 214 K CB 1.372 33.517 32.500 -0.592 0.000 1.102 214 K HN 0.376 nan 8.250 nan 0.000 0.431 215 D N 3.558 123.847 120.400 -0.185 0.000 2.312 215 D HA 0.193 4.876 4.640 0.071 0.000 0.252 215 D C -0.639 175.584 176.300 -0.128 0.000 1.150 215 D CA 0.316 54.238 54.000 -0.130 0.000 0.870 215 D CB 0.397 41.145 40.800 -0.086 0.000 1.153 215 D HN 0.624 nan 8.370 nan 0.000 0.457 216 R N 2.945 123.390 120.500 -0.092 0.000 3.079 216 R HA -0.110 4.273 4.340 0.071 0.000 0.254 216 R C -1.774 174.473 176.300 -0.088 0.000 0.900 216 R CA 0.362 56.435 56.100 -0.044 0.000 0.641 216 R CB -1.275 29.020 30.300 -0.007 0.000 1.307 216 R HN 0.550 nan 8.270 nan 0.000 0.477 217 P HA -0.131 nan 4.420 nan 0.000 0.222 217 P C 0.008 177.197 177.300 -0.185 0.000 1.147 217 P CA 1.472 64.411 63.100 -0.268 0.000 0.790 217 P CB 0.240 31.719 31.700 -0.368 0.000 0.780 218 H N -1.558 117.579 119.070 0.111 0.000 2.895 218 H HA 0.240 4.837 4.556 0.067 0.000 0.373 218 H C 0.706 176.088 175.328 0.089 0.000 1.174 218 H CA -0.598 55.523 56.048 0.121 0.000 1.144 218 H CB 2.240 32.074 29.762 0.119 0.000 1.793 218 H HN -0.167 nan 8.280 nan 0.000 0.551 219 E N 1.630 121.951 120.200 0.201 0.000 2.276 219 E HA 0.071 4.463 4.350 0.071 0.000 0.193 219 E C 1.231 177.902 176.600 0.119 0.000 0.983 219 E CA 0.044 56.520 56.400 0.125 0.000 0.861 219 E CB 0.408 30.163 29.700 0.092 0.000 0.817 219 E HN 0.746 nan 8.360 nan 0.000 0.485 220 G N 0.722 109.618 108.800 0.159 0.000 2.683 220 G HA2 0.088 4.090 3.960 0.071 0.000 0.260 220 G HA3 0.088 4.090 3.960 0.071 0.000 0.260 220 G C 0.978 175.915 174.900 0.062 0.000 1.238 220 G CA 0.579 45.749 45.100 0.116 0.000 0.934 220 G HN 0.170 nan 8.290 nan 0.000 0.534 221 T N -2.665 111.875 114.554 -0.024 0.000 3.022 221 T HA 0.228 4.621 4.350 0.071 0.000 0.250 221 T C 1.105 175.740 174.700 -0.108 0.000 1.060 221 T CA -0.123 61.951 62.100 -0.044 0.000 1.013 221 T CB 0.156 68.991 68.868 -0.055 0.000 0.982 221 T HN 0.386 nan 8.240 nan 0.000 0.508 222 R N 1.837 122.175 120.500 -0.270 0.000 2.546 222 R HA 0.442 4.824 4.340 0.071 0.000 0.266 222 R C -2.697 173.435 176.300 -0.280 0.000 1.086 222 R CA -2.116 53.714 56.100 -0.451 0.000 1.160 222 R CB -0.372 29.230 30.300 -1.163 0.000 1.138 222 R HN 0.136 nan 8.270 nan 0.000 0.567 223 P HA -0.019 nan 4.420 nan 0.000 0.266 223 P C -0.818 176.282 177.300 -0.334 0.000 1.195 223 P CA 0.109 62.653 63.100 -0.926 0.000 0.768 223 P CB 0.502 31.581 31.700 -1.036 0.000 0.838 224 V N 4.265 123.987 119.914 -0.319 0.000 2.435 224 V HA 0.253 4.416 4.120 0.071 0.000 0.290 224 V C 0.235 176.323 176.094 -0.010 0.000 1.030 224 V CA -0.418 61.852 62.300 -0.049 0.000 0.881 224 V CB 0.749 32.622 31.823 0.083 0.000 0.983 224 V HN 0.586 nan 8.190 nan 0.000 0.445 225 H N 2.534 121.525 119.070 -0.131 0.000 2.533 225 H HA 0.798 5.397 4.556 0.071 0.000 0.343 225 H C -0.246 175.034 175.328 -0.081 0.000 1.160 225 H CA -0.497 55.490 56.048 -0.102 0.000 1.218 225 H CB 2.319 31.999 29.762 -0.137 0.000 1.566 225 H HN 0.740 nan 8.280 nan 0.000 0.522 226 A N 2.080 124.887 122.820 -0.021 0.000 2.427 226 A HA 0.527 4.890 4.320 0.071 0.000 0.298 226 A C -0.805 176.701 177.584 -0.130 0.000 1.036 226 A CA -0.628 51.356 52.037 -0.087 0.000 0.701 226 A CB 1.203 20.107 19.000 -0.160 0.000 1.250 226 A HN 0.447 nan 8.150 nan 0.000 0.412 227 V N -0.692 119.144 119.914 -0.130 0.000 2.876 227 V HA 0.853 5.015 4.120 0.071 0.000 0.312 227 V C -0.814 175.173 176.094 -0.180 0.000 1.085 227 V CA -1.102 61.130 62.300 -0.115 0.000 0.945 227 V CB 1.316 33.141 31.823 0.003 0.000 1.017 227 V HN 0.663 nan 8.190 nan 0.000 0.428 228 F N 3.086 123.009 119.950 -0.045 0.000 2.529 228 F HA 0.567 4.978 4.527 -0.194 0.000 0.365 228 F C 1.023 176.621 175.800 -0.337 0.000 1.102 228 F CA 0.764 58.704 58.000 -0.101 0.000 1.271 228 F CB 1.319 40.315 39.000 -0.007 0.000 1.120 228 F HN 0.706 nan 8.300 nan 0.000 0.579 229 V N -1.119 118.601 119.914 -0.322 0.000 6.154 229 V HA 0.556 4.718 4.120 0.071 0.000 0.274 229 V C 0.351 176.112 176.094 -0.555 0.000 1.592 229 V CA -0.812 60.769 62.300 -1.199 0.000 0.638 229 V CB -0.019 31.212 31.823 -0.986 0.000 1.458 229 V HN 0.576 nan 8.190 nan 0.000 0.391 230 S N -0.173 115.376 115.700 -0.251 0.000 2.587 230 S HA 0.158 4.671 4.470 0.071 0.000 0.260 230 S C 0.090 174.741 174.600 0.085 0.000 1.353 230 S CA -0.190 58.085 58.200 0.126 0.000 0.995 230 S CB -0.265 63.057 63.200 0.204 0.000 0.912 230 S HN 0.685 nan 8.310 nan 0.000 0.568 231 E N 0.283 120.551 120.200 0.114 0.000 2.820 231 E HA 0.166 4.559 4.350 0.071 0.000 0.251 231 E C 1.223 177.872 176.600 0.081 0.000 0.944 231 E CA 1.044 57.496 56.400 0.087 0.000 0.955 231 E CB -0.232 29.520 29.700 0.087 0.000 0.904 231 E HN 0.916 nan 8.360 nan 0.000 0.513 232 G N 3.365 112.213 108.800 0.081 0.000 2.176 232 G HA2 -0.315 3.687 3.960 0.071 0.000 0.253 232 G HA3 -0.315 3.687 3.960 0.071 0.000 0.253 232 G C -0.013 174.944 174.900 0.095 0.000 0.979 232 G CA 0.401 45.551 45.100 0.084 0.000 0.641 232 G HN 0.453 nan 8.290 nan 0.000 0.530 233 K N 0.154 120.613 120.400 0.098 0.000 2.318 233 K HA 0.780 5.142 4.320 0.071 0.000 0.249 233 K C 0.208 176.859 176.600 0.084 0.000 0.942 233 K CA -0.746 55.585 56.287 0.072 0.000 0.808 233 K CB 2.247 34.757 32.500 0.017 0.000 1.189 233 K HN 0.484 nan 8.250 nan 0.000 0.428 234 I N -1.019 119.594 120.570 0.072 0.000 3.002 234 I HA 0.649 4.861 4.170 0.071 0.000 0.310 234 I C -1.458 174.706 176.117 0.078 0.000 1.087 234 I CA -1.313 59.990 61.300 0.005 0.000 1.017 234 I CB 1.782 39.714 38.000 -0.113 0.000 1.226 234 I HN 0.491 nan 8.210 nan 0.000 0.443 235 L N 2.615 123.851 121.223 0.021 0.000 2.386 235 L HA 0.711 5.093 4.340 0.071 0.000 0.271 235 L C -0.477 176.458 176.870 0.107 0.000 0.993 235 L CA 0.040 54.916 54.840 0.059 0.000 0.819 235 L CB 2.170 44.202 42.059 -0.046 0.000 1.294 235 L HN 0.959 nan 8.230 nan 0.000 0.414 236 T N -0.435 114.260 114.554 0.234 0.000 2.885 236 T HA 0.730 5.122 4.350 0.071 0.000 0.285 236 T C -0.192 174.597 174.700 0.147 0.000 1.019 236 T CA -0.414 61.836 62.100 0.250 0.000 1.010 236 T CB 1.651 70.824 68.868 0.508 0.000 1.022 236 T HN 0.664 nan 8.240 nan 0.000 0.466 237 T N -0.682 113.861 114.554 -0.019 0.000 2.918 237 T HA 0.880 5.272 4.350 0.071 0.000 0.286 237 T C 0.371 174.746 174.700 -0.542 0.000 1.026 237 T CA -0.287 61.668 62.100 -0.242 0.000 1.031 237 T CB 1.506 70.231 68.868 -0.238 0.000 1.046 237 T HN 1.308 nan 8.240 nan 0.000 0.479 238 G N 0.584 108.821 108.800 -0.939 0.000 2.588 238 G HA2 0.610 4.613 3.960 0.071 0.000 0.281 238 G HA3 0.610 4.613 3.960 0.071 0.000 0.281 238 G C -2.131 172.268 174.900 -0.834 0.000 1.223 238 G CA -0.986 43.528 45.100 -0.976 0.000 0.871 238 G HN 0.657 nan 8.290 nan 0.000 0.492 239 F N 0.525 120.329 119.950 -0.244 0.000 2.619 239 F HA 0.599 5.167 4.527 0.068 0.000 0.308 239 F C 0.831 176.658 175.800 0.045 0.000 1.097 239 F CA -0.412 57.546 58.000 -0.070 0.000 0.953 239 F CB 2.524 41.477 39.000 -0.077 0.000 1.287 239 F HN 0.678 nan 8.300 nan 0.000 0.446 240 S N 1.129 116.957 115.700 0.212 0.000 2.596 240 S HA 0.374 4.886 4.470 0.071 0.000 0.262 240 S C 1.248 175.930 174.600 0.135 0.000 1.218 240 S CA -0.373 57.921 58.200 0.157 0.000 0.998 240 S CB 0.800 64.059 63.200 0.099 0.000 1.060 240 S HN 0.697 nan 8.310 nan 0.000 0.552 241 R N -0.580 119.974 120.500 0.090 0.000 2.073 241 R HA 0.173 4.555 4.340 0.071 0.000 0.234 241 R C 1.527 177.858 176.300 0.052 0.000 1.134 241 R CA 1.470 57.608 56.100 0.062 0.000 0.952 241 R CB -0.586 29.740 30.300 0.044 0.000 0.850 241 R HN 0.551 nan 8.270 nan 0.000 0.433 242 M N 0.578 120.210 119.600 0.054 0.000 2.686 242 M HA 0.123 4.645 4.480 0.071 0.000 0.216 242 M C 0.375 176.715 176.300 0.066 0.000 1.221 242 M CA 0.212 55.539 55.300 0.046 0.000 0.992 242 M CB -0.779 31.841 32.600 0.034 0.000 1.739 242 M HN 0.182 nan 8.290 nan 0.000 0.461 243 S N 0.781 116.542 115.700 0.102 0.000 3.521 243 S HA -0.192 4.321 4.470 0.071 0.000 0.328 243 S C 0.332 175.071 174.600 0.232 0.000 1.165 243 S CA 0.693 59.003 58.200 0.183 0.000 0.941 243 S CB -1.014 62.225 63.200 0.065 0.000 0.951 243 S HN 0.714 nan 8.310 nan 0.000 0.539 244 E N 0.980 121.269 120.200 0.148 0.000 2.259 244 E HA 0.226 4.619 4.350 0.071 0.000 0.281 244 E C 0.435 177.035 176.600 0.000 0.000 1.037 244 E CA -0.598 55.844 56.400 0.071 0.000 0.854 244 E CB 0.530 30.250 29.700 0.034 0.000 1.051 244 E HN 0.378 nan 8.360 nan 0.000 0.409 245 R N 3.442 123.862 120.500 -0.134 0.000 2.491 245 R HA 0.138 4.520 4.340 0.071 0.000 0.283 245 R C -0.157 175.986 176.300 -0.261 0.000 1.072 245 R CA 0.200 56.046 56.100 -0.423 0.000 1.048 245 R CB 0.735 30.761 30.300 -0.457 0.000 0.983 245 R HN 0.583 nan 8.270 nan 0.000 0.450 246 Q N 0.729 120.346 119.800 -0.305 0.000 2.423 246 Q HA 0.513 4.895 4.340 0.071 0.000 0.278 246 Q C -1.414 174.510 176.000 -0.127 0.000 1.097 246 Q CA -0.845 54.890 55.803 -0.112 0.000 0.809 246 Q CB 3.152 31.954 28.738 0.106 0.000 1.391 246 Q HN 0.311 nan 8.270 nan 0.000 0.428 247 V N 0.471 120.322 119.914 -0.104 0.000 2.680 247 V HA 0.935 5.097 4.120 0.071 0.000 0.309 247 V C -1.593 174.426 176.094 -0.126 0.000 1.052 247 V CA -0.348 61.859 62.300 -0.155 0.000 0.908 247 V CB 1.558 33.129 31.823 -0.419 0.000 1.001 247 V HN 0.875 nan 8.190 nan 0.000 0.431 248 A N 5.891 128.658 122.820 -0.087 0.000 2.449 248 A HA 0.851 5.213 4.320 0.071 0.000 0.302 248 A C -1.610 175.726 177.584 -0.413 0.000 1.048 248 A CA -0.614 51.228 52.037 -0.326 0.000 0.708 248 A CB 1.738 20.489 19.000 -0.415 0.000 1.274 248 A HN 1.185 nan 8.150 nan 0.000 0.410 249 L N 1.422 122.293 121.223 -0.586 0.000 2.307 249 L HA 0.877 5.260 4.340 0.071 0.000 0.284 249 L C -1.665 174.815 176.870 -0.650 0.000 1.023 249 L CA -0.337 54.245 54.840 -0.429 0.000 0.810 249 L CB 0.773 42.687 42.059 -0.242 0.000 1.231 249 L HN 0.682 nan 8.230 nan 0.000 0.423 250 W N 3.444 124.673 121.300 -0.117 0.000 2.702 250 W HA 0.401 5.102 4.660 0.069 0.000 0.331 250 W C -0.547 175.912 176.519 -0.100 0.000 1.049 250 W CA -0.649 56.629 57.345 -0.111 0.000 1.230 250 W CB 1.189 30.590 29.460 -0.099 0.000 1.408 250 W HN 0.443 nan 8.180 nan 0.000 0.492 251 D N 1.502 121.971 120.400 0.115 0.000 2.316 251 D HA 0.063 4.745 4.640 0.071 0.000 0.245 251 D C 1.344 177.710 176.300 0.109 0.000 1.171 251 D CA 0.121 54.167 54.000 0.077 0.000 0.856 251 D CB 1.343 42.171 40.800 0.048 0.000 1.090 251 D HN 0.502 nan 8.370 nan 0.000 0.476 252 T N 1.203 115.800 114.554 0.073 0.000 3.035 252 T HA -0.048 4.344 4.350 0.071 0.000 0.268 252 T C 1.389 176.062 174.700 -0.045 0.000 1.109 252 T CA 0.725 62.845 62.100 0.032 0.000 1.119 252 T CB 0.048 68.951 68.868 0.058 0.000 0.900 252 T HN 0.338 nan 8.240 nan 0.000 0.503 253 K N 0.221 120.554 120.400 -0.112 0.000 2.400 253 K HA 0.093 4.455 4.320 0.071 0.000 0.194 253 K C -0.280 175.909 176.600 -0.685 0.000 1.033 253 K CA 0.491 56.562 56.287 -0.360 0.000 1.021 253 K CB 0.174 32.430 32.500 -0.407 0.000 0.808 253 K HN 0.591 nan 8.250 nan 0.000 0.505 254 H N -0.265 118.818 119.070 0.023 0.000 2.538 254 H HA 0.182 4.782 4.556 0.072 0.000 0.239 254 H C -0.102 175.260 175.328 0.057 0.000 1.401 254 H CA -0.204 55.859 56.048 0.024 0.000 1.499 254 H CB 0.483 30.251 29.762 0.010 0.000 1.624 254 H HN -0.101 nan 8.280 nan 0.000 0.524 255 L N 0.952 122.239 121.223 0.107 0.000 2.612 255 L HA 0.070 4.452 4.340 0.071 0.000 0.230 255 L C 1.193 178.151 176.870 0.146 0.000 1.140 255 L CA 0.385 55.292 54.840 0.112 0.000 0.896 255 L CB 0.182 42.211 42.059 -0.050 0.000 1.065 255 L HN 0.490 nan 8.230 nan 0.000 0.447 256 E N 0.087 120.372 120.200 0.140 0.000 2.072 256 E HA -0.048 4.344 4.350 0.071 0.000 0.191 256 E C 0.251 176.953 176.600 0.170 0.000 0.985 256 E CA 0.901 57.370 56.400 0.114 0.000 0.801 256 E CB 0.195 29.943 29.700 0.080 0.000 0.750 256 E HN 0.261 nan 8.360 nan 0.000 0.452 257 E N 0.062 120.372 120.200 0.184 0.000 2.317 257 E HA 0.297 4.690 4.350 0.071 0.000 0.270 257 E C -2.521 174.106 176.600 0.045 0.000 0.885 257 E CA -2.353 54.121 56.400 0.123 0.000 0.760 257 E CB 1.631 31.341 29.700 0.017 0.000 1.227 257 E HN -0.056 nan 8.360 nan 0.000 0.434 258 P HA 0.208 nan 4.420 nan 0.000 0.275 258 P C 0.952 177.977 177.300 -0.458 0.000 1.228 258 P CA -0.307 62.284 63.100 -0.848 0.000 0.786 258 P CB 1.183 32.007 31.700 -1.461 0.000 0.927 259 L N 0.307 121.260 121.223 -0.449 0.000 2.079 259 L HA -0.097 4.285 4.340 0.071 0.000 0.210 259 L C 1.363 178.093 176.870 -0.233 0.000 1.081 259 L CA 1.729 56.333 54.840 -0.395 0.000 0.752 259 L CB -0.281 41.434 42.059 -0.574 0.000 0.896 259 L HN 0.509 nan 8.230 nan 0.000 0.433 260 S N -1.083 114.434 115.700 -0.304 0.000 2.543 260 S HA 0.514 5.026 4.470 0.071 0.000 0.271 260 S C -1.450 172.948 174.600 -0.337 0.000 1.148 260 S CA -0.747 57.325 58.200 -0.213 0.000 0.914 260 S CB 1.667 64.804 63.200 -0.105 0.000 1.096 260 S HN 0.029 nan 8.310 nan 0.000 0.471 261 L N 4.090 125.159 121.223 -0.256 0.000 2.376 261 L HA 0.684 5.067 4.340 0.071 0.000 0.275 261 L C -1.126 175.667 176.870 -0.128 0.000 0.987 261 L CA 0.141 54.837 54.840 -0.241 0.000 0.828 261 L CB 1.691 43.602 42.059 -0.247 0.000 1.249 261 L HN 0.807 nan 8.230 nan 0.000 0.409 262 Q N 3.820 123.558 119.800 -0.103 0.000 2.337 262 Q HA 0.464 4.847 4.340 0.071 0.000 0.270 262 Q C -1.233 174.742 176.000 -0.042 0.000 1.043 262 Q CA -0.804 54.970 55.803 -0.049 0.000 0.794 262 Q CB 2.462 31.204 28.738 0.007 0.000 1.281 262 Q HN 0.510 nan 8.270 nan 0.000 0.446 263 E N 3.420 123.600 120.200 -0.033 0.000 2.229 263 E HA 0.136 4.529 4.350 0.071 0.000 0.283 263 E C 0.205 176.775 176.600 -0.050 0.000 1.030 263 E CA -0.013 56.364 56.400 -0.038 0.000 0.836 263 E CB 1.479 31.163 29.700 -0.028 0.000 1.068 263 E HN 0.612 nan 8.360 nan 0.000 0.401 264 L N 1.376 122.561 121.223 -0.064 0.000 2.276 264 L HA 0.040 4.423 4.340 0.071 0.000 0.194 264 L C 0.383 177.209 176.870 -0.073 0.000 1.099 264 L CA 0.723 55.522 54.840 -0.069 0.000 0.800 264 L CB 0.022 42.045 42.059 -0.060 0.000 0.994 264 L HN 0.556 nan 8.230 nan 0.000 0.475 265 D N -2.537 117.824 120.400 -0.064 0.000 2.807 265 D HA 0.036 4.718 4.640 0.071 0.000 0.279 265 D C -0.618 175.669 176.300 -0.022 0.000 1.247 265 D CA -0.475 53.500 54.000 -0.043 0.000 0.749 265 D CB 0.711 41.486 40.800 -0.041 0.000 1.264 265 D HN -0.065 nan 8.370 nan 0.000 0.421 266 T N -1.190 113.365 114.554 0.001 0.000 3.005 266 T HA 0.653 5.046 4.350 0.071 0.000 0.323 266 T C -0.306 174.422 174.700 0.046 0.000 1.131 266 T CA -0.289 61.832 62.100 0.035 0.000 0.977 266 T CB -0.264 68.623 68.868 0.032 0.000 1.055 266 T HN 0.369 nan 8.240 nan 0.000 0.562 267 S N 1.344 117.089 115.700 0.076 0.000 2.751 267 S HA 0.650 5.163 4.470 0.071 0.000 0.310 267 S C 1.137 175.855 174.600 0.196 0.000 1.128 267 S CA -0.509 57.745 58.200 0.089 0.000 0.931 267 S CB 1.886 65.120 63.200 0.055 0.000 1.177 267 S HN 0.816 nan 8.310 nan 0.000 0.530 268 S N -0.357 115.427 115.700 0.139 0.000 2.524 268 S HA 0.270 4.782 4.470 0.071 0.000 0.222 268 S C 0.962 175.648 174.600 0.143 0.000 1.040 268 S CA -0.019 58.236 58.200 0.092 0.000 0.915 268 S CB -0.338 62.853 63.200 -0.015 0.000 0.831 268 S HN 0.825 nan 8.310 nan 0.000 0.492 269 G N 2.194 111.078 108.800 0.139 0.000 2.343 269 G HA2 0.452 4.454 3.960 0.071 0.000 0.254 269 G HA3 0.452 4.454 3.960 0.071 0.000 0.254 269 G C -0.217 174.776 174.900 0.155 0.000 1.277 269 G CA -0.371 44.783 45.100 0.090 0.000 0.909 269 G HN 0.291 nan 8.290 nan 0.000 0.502 270 V N 4.107 124.077 119.914 0.092 0.000 2.493 270 V HA -0.029 4.133 4.120 0.071 0.000 0.292 270 V C 0.885 176.878 176.094 -0.168 0.000 1.016 270 V CA 0.255 62.544 62.300 -0.018 0.000 1.097 270 V CB 0.248 31.977 31.823 -0.156 0.000 0.947 270 V HN 0.474 nan 8.190 nan 0.000 0.479 271 L N 6.950 128.039 121.223 -0.223 0.000 2.360 271 L HA 0.376 4.759 4.340 0.071 0.000 0.276 271 L C -0.155 176.560 176.870 -0.258 0.000 1.121 271 L CA -0.045 54.683 54.840 -0.188 0.000 0.845 271 L CB 0.451 42.409 42.059 -0.168 0.000 1.143 271 L HN 0.442 nan 8.230 nan 0.000 0.452 272 L N 5.963 127.088 121.223 -0.165 0.000 2.282 272 L HA 0.483 4.866 4.340 0.071 0.000 0.288 272 L C -2.223 174.581 176.870 -0.109 0.000 1.033 272 L CA -1.909 52.789 54.840 -0.238 0.000 0.807 272 L CB 1.286 43.209 42.059 -0.227 0.000 1.209 272 L HN 0.357 nan 8.230 nan 0.000 0.423 273 P HA 0.337 nan 4.420 nan 0.000 0.290 273 P C -1.196 175.986 177.300 -0.196 0.000 1.276 273 P CA -0.259 62.833 63.100 -0.013 0.000 0.808 273 P CB 0.656 32.358 31.700 0.003 0.000 0.966 274 F N 2.545 122.620 119.950 0.208 0.000 2.496 274 F HA 0.383 4.964 4.527 0.089 0.000 0.341 274 F C -0.172 175.772 175.800 0.241 0.000 1.134 274 F CA -0.843 57.222 58.000 0.108 0.000 0.968 274 F CB 1.164 40.150 39.000 -0.022 0.000 1.205 274 F HN 0.160 nan 8.300 nan 0.000 0.436 275 F N 3.669 123.721 119.950 0.171 0.000 2.404 275 F HA 0.403 4.968 4.527 0.063 0.000 0.354 275 F C -0.319 175.590 175.800 0.182 0.000 1.122 275 F CA -1.048 57.054 58.000 0.170 0.000 1.080 275 F CB 0.790 39.869 39.000 0.132 0.000 1.131 275 F HN 0.363 nan 8.300 nan 0.000 0.471 276 D N 8.847 128.935 120.400 -0.520 0.000 2.443 276 D HA 0.343 5.026 4.640 0.071 0.000 0.221 276 D C -1.891 173.857 176.300 -0.921 0.000 1.097 276 D CA -2.614 51.125 54.000 -0.434 0.000 0.865 276 D CB 1.547 42.328 40.800 -0.033 0.000 1.034 276 D HN 0.254 nan 8.370 nan 0.000 0.511 277 P HA -0.065 nan 4.420 nan 0.000 0.223 277 P C 0.306 177.513 177.300 -0.155 0.000 1.151 277 P CA 0.591 63.426 63.100 -0.442 0.000 0.787 277 P CB 0.521 32.202 31.700 -0.032 0.000 0.788 278 D N -0.488 119.839 120.400 -0.121 0.000 2.312 278 D HA -0.060 4.623 4.640 0.071 0.000 0.211 278 D C 1.728 177.997 176.300 -0.051 0.000 0.964 278 D CA 1.634 55.614 54.000 -0.033 0.000 0.877 278 D CB -0.413 40.394 40.800 0.012 0.000 0.924 278 D HN 0.338 nan 8.370 nan 0.000 0.515 279 T N -4.206 110.251 114.554 -0.161 0.000 2.975 279 T HA 0.112 4.504 4.350 0.071 0.000 0.261 279 T C 0.542 175.101 174.700 -0.235 0.000 0.984 279 T CA -0.153 61.788 62.100 -0.265 0.000 0.911 279 T CB -0.069 68.403 68.868 -0.660 0.000 1.127 279 T HN -0.008 nan 8.240 nan 0.000 0.514 280 N N 0.817 119.424 118.700 -0.156 0.000 2.725 280 N HA -0.112 4.670 4.740 0.071 0.000 0.249 280 N C -0.906 174.636 175.510 0.054 0.000 1.103 280 N CA 0.317 53.408 53.050 0.068 0.000 0.707 280 N CB -1.370 37.242 38.487 0.209 0.000 1.043 280 N HN 0.603 nan 8.380 nan 0.000 0.553 281 I N 0.391 120.850 120.570 -0.185 0.000 2.385 281 I HA 0.376 4.588 4.170 0.071 0.000 0.294 281 I C 0.231 176.324 176.117 -0.040 0.000 0.988 281 I CA -0.766 60.416 61.300 -0.197 0.000 1.265 281 I CB 1.627 39.317 38.000 -0.516 0.000 1.388 281 I HN -0.166 nan 8.210 nan 0.000 0.480 282 V N 7.783 127.756 119.914 0.099 0.000 2.459 282 V HA 0.439 4.601 4.120 0.071 0.000 0.295 282 V C -1.171 175.027 176.094 0.172 0.000 1.029 282 V CA -0.322 62.124 62.300 0.243 0.000 0.874 282 V CB 1.389 33.405 31.823 0.322 0.000 0.985 282 V HN 0.471 nan 8.190 nan 0.000 0.438 283 Y N 6.144 126.721 120.300 0.462 0.000 2.360 283 Y HA 0.662 5.251 4.550 0.066 0.000 0.337 283 Y C 0.065 176.236 175.900 0.451 0.000 1.039 283 Y CA -0.791 57.598 58.100 0.480 0.000 1.109 283 Y CB 1.641 40.410 38.460 0.516 0.000 1.201 283 Y HN 0.417 nan 8.280 nan 0.000 0.458 284 L N 4.493 126.014 121.223 0.497 0.000 2.343 284 L HA 0.656 5.039 4.340 0.071 0.000 0.278 284 L C -1.120 175.899 176.870 0.249 0.000 0.996 284 L CA -0.641 54.400 54.840 0.336 0.000 0.831 284 L CB 0.983 43.186 42.059 0.239 0.000 1.232 284 L HN 0.743 nan 8.230 nan 0.000 0.413 285 C N 0.634 120.080 119.300 0.242 0.000 2.609 285 C HA 0.923 5.425 4.460 0.071 0.000 0.313 285 C C 0.401 175.445 174.990 0.089 0.000 1.175 285 C CA -0.844 58.255 59.018 0.135 0.000 1.434 285 C CB 0.733 28.509 27.740 0.061 0.000 2.005 285 C HN 0.895 nan 8.230 nan 0.000 0.471 286 G N 1.322 110.139 108.800 0.029 0.000 2.420 286 G HA2 0.597 4.599 3.960 0.071 0.000 0.331 286 G HA3 0.597 4.599 3.960 0.071 0.000 0.331 286 G C -0.907 173.986 174.900 -0.011 0.000 1.168 286 G CA -0.708 44.383 45.100 -0.015 0.000 0.936 286 G HN 0.871 nan 8.290 nan 0.000 0.479 287 K N 0.045 120.422 120.400 -0.038 0.000 2.436 287 K HA 0.390 4.752 4.320 0.071 0.000 0.275 287 K C 1.326 177.907 176.600 -0.031 0.000 0.999 287 K CA 1.286 57.546 56.287 -0.045 0.000 0.980 287 K CB 0.963 33.408 32.500 -0.093 0.000 0.919 287 K HN 0.986 nan 8.250 nan 0.000 0.484 288 G N 2.329 111.116 108.800 -0.022 0.000 2.336 288 G HA2 -0.230 3.773 3.960 0.071 0.000 0.233 288 G HA3 -0.230 3.773 3.960 0.071 0.000 0.233 288 G C -0.105 174.789 174.900 -0.009 0.000 1.053 288 G CA 0.057 45.149 45.100 -0.012 0.000 0.625 288 G HN 0.641 nan 8.290 nan 0.000 0.511 289 D N 0.214 120.610 120.400 -0.007 0.000 2.358 289 D HA 0.547 5.230 4.640 0.071 0.000 0.244 289 D C 1.575 177.872 176.300 -0.005 0.000 1.163 289 D CA 0.582 54.580 54.000 -0.003 0.000 0.945 289 D CB 1.374 42.178 40.800 0.006 0.000 1.152 289 D HN 0.458 nan 8.370 nan 0.000 0.451 290 S N -1.745 113.953 115.700 -0.004 0.000 2.540 290 S HA 0.136 4.648 4.470 0.071 0.000 0.222 290 S C 0.538 175.148 174.600 0.017 0.000 1.008 290 S CA -0.353 57.844 58.200 -0.006 0.000 0.939 290 S CB -0.014 63.172 63.200 -0.024 0.000 0.865 290 S HN 0.373 nan 8.310 nan 0.000 0.499 291 S N 0.895 116.614 115.700 0.031 0.000 2.607 291 S HA 0.797 5.310 4.470 0.071 0.000 0.303 291 S C -0.809 173.864 174.600 0.121 0.000 1.086 291 S CA -0.921 57.321 58.200 0.070 0.000 0.995 291 S CB 1.068 64.285 63.200 0.027 0.000 1.084 291 S HN 0.316 nan 8.310 nan 0.000 0.507 292 I N 1.579 122.270 120.570 0.201 0.000 2.410 292 I HA 0.460 4.673 4.170 0.071 0.000 0.286 292 I C 0.152 176.436 176.117 0.278 0.000 1.009 292 I CA -0.638 60.758 61.300 0.160 0.000 1.111 292 I CB 1.787 39.769 38.000 -0.030 0.000 1.262 292 I HN 0.568 nan 8.210 nan 0.000 0.443 293 R N 5.111 125.772 120.500 0.269 0.000 2.573 293 R HA 0.688 5.071 4.340 0.071 0.000 0.272 293 R C -1.489 175.038 176.300 0.380 0.000 1.009 293 R CA -0.672 55.562 56.100 0.223 0.000 1.059 293 R CB 1.552 32.031 30.300 0.299 0.000 1.112 293 R HN 0.538 nan 8.270 nan 0.000 0.517 294 Y N -1.108 119.268 120.300 0.128 0.000 2.513 294 Y HA 0.578 5.169 4.550 0.069 0.000 0.340 294 Y C -1.161 174.649 175.900 -0.151 0.000 1.055 294 Y CA -1.334 56.794 58.100 0.047 0.000 1.020 294 Y CB 1.080 39.444 38.460 -0.160 0.000 1.301 294 Y HN 0.309 nan 8.280 nan 0.000 0.453 295 F N 0.761 120.766 119.950 0.090 0.000 2.579 295 F HA 0.508 5.080 4.527 0.075 0.000 0.324 295 F C -0.101 175.742 175.800 0.070 0.000 1.058 295 F CA -1.069 56.990 58.000 0.097 0.000 0.944 295 F CB 2.300 41.385 39.000 0.142 0.000 1.245 295 F HN 0.594 nan 8.300 nan 0.000 0.477 296 E N 1.758 122.137 120.200 0.299 0.000 2.179 296 E HA 0.527 4.919 4.350 0.071 0.000 0.275 296 E C -1.388 175.433 176.600 0.368 0.000 0.945 296 E CA -0.621 55.927 56.400 0.248 0.000 0.792 296 E CB 1.367 31.177 29.700 0.184 0.000 1.125 296 E HN 0.508 nan 8.360 nan 0.000 0.397 297 I N 4.141 124.897 120.570 0.311 0.000 2.312 297 I HA 0.223 4.436 4.170 0.071 0.000 0.290 297 I C 0.252 176.554 176.117 0.308 0.000 1.008 297 I CA -0.051 61.439 61.300 0.317 0.000 1.226 297 I CB 1.453 39.615 38.000 0.270 0.000 1.371 297 I HN 0.554 nan 8.210 nan 0.000 0.468 298 T N 0.484 115.252 114.554 0.356 0.000 2.831 298 T HA 0.368 4.760 4.350 0.071 0.000 0.287 298 T C 0.640 175.529 174.700 0.314 0.000 1.070 298 T CA -0.254 62.017 62.100 0.285 0.000 1.010 298 T CB 1.640 70.628 68.868 0.200 0.000 1.264 298 T HN 0.433 nan 8.240 nan 0.000 0.532 299 S N -1.652 114.186 115.700 0.230 0.000 2.540 299 S HA 0.224 4.736 4.470 0.071 0.000 0.218 299 S C 0.409 175.056 174.600 0.077 0.000 0.977 299 S CA -0.465 57.904 58.200 0.282 0.000 0.918 299 S CB -0.268 63.063 63.200 0.219 0.000 0.806 299 S HN 0.777 nan 8.310 nan 0.000 0.496 300 E N 1.598 121.754 120.200 -0.073 0.000 2.313 300 E HA 0.566 4.958 4.350 0.071 0.000 0.272 300 E C 0.005 176.219 176.600 -0.644 0.000 1.038 300 E CA -0.421 55.834 56.400 -0.241 0.000 0.863 300 E CB 1.363 31.011 29.700 -0.087 0.000 1.060 300 E HN 0.439 nan 8.360 nan 0.000 0.402 301 A N 4.447 126.813 122.820 -0.757 0.000 2.520 301 A HA 0.104 4.466 4.320 0.071 0.000 0.235 301 A C -1.690 175.708 177.584 -0.310 0.000 1.065 301 A CA -0.791 50.780 52.037 -0.775 0.000 0.764 301 A CB -0.087 18.700 19.000 -0.356 0.000 1.002 301 A HN 0.523 nan 8.150 nan 0.000 0.502 302 P HA 0.199 nan 4.420 nan 0.000 0.255 302 P C 0.122 177.289 177.300 -0.223 0.000 1.357 302 P CA 0.105 63.030 63.100 -0.292 0.000 0.839 302 P CB -0.417 31.192 31.700 -0.151 0.000 1.356 303 F N -3.922 115.851 119.950 -0.296 0.000 2.546 303 F HA -0.281 4.290 4.527 0.073 0.000 0.676 303 F C 0.599 176.294 175.800 -0.174 0.000 0.489 303 F CA 0.894 58.818 58.000 -0.127 0.000 0.816 303 F CB -1.593 37.361 39.000 -0.076 0.000 1.671 303 F HN 0.036 nan 8.300 nan 0.000 0.264 304 L N 2.687 123.851 121.223 -0.098 0.000 2.294 304 L HA 0.472 4.855 4.340 0.071 0.000 0.283 304 L C -0.398 176.449 176.870 -0.038 0.000 1.015 304 L CA -0.250 54.592 54.840 0.004 0.000 0.831 304 L CB 0.585 42.642 42.059 -0.005 0.000 1.217 304 L HN 0.133 nan 8.230 nan 0.000 0.420 305 H N 4.347 123.586 119.070 0.281 0.000 2.511 305 H HA 0.162 4.760 4.556 0.070 0.000 0.328 305 H C -1.200 174.255 175.328 0.212 0.000 1.044 305 H CA -0.761 55.418 56.048 0.219 0.000 1.212 305 H CB 1.238 31.063 29.762 0.105 0.000 1.428 305 H HN 0.535 nan 8.280 nan 0.000 0.483 306 Y N 3.471 123.795 120.300 0.040 0.000 2.632 306 Y HA -0.064 4.528 4.550 0.069 0.000 0.329 306 Y C 0.324 176.057 175.900 -0.278 0.000 1.174 306 Y CA 0.133 57.931 58.100 -0.504 0.000 1.469 306 Y CB 0.325 38.498 38.460 -0.479 0.000 1.242 306 Y HN 0.579 nan 8.280 nan 0.000 0.540 307 L N 3.356 124.040 121.223 -0.898 0.000 2.194 307 L HA 0.184 4.566 4.340 0.071 0.000 0.197 307 L C 0.947 177.178 176.870 -1.065 0.000 1.106 307 L CA 0.940 55.381 54.840 -0.664 0.000 0.785 307 L CB -0.350 41.589 42.059 -0.199 0.000 0.960 307 L HN 0.630 nan 8.230 nan 0.000 0.465 308 S N -1.675 113.096 115.700 -1.549 0.000 2.680 308 S HA 0.554 5.066 4.470 0.071 0.000 0.276 308 S C -1.712 172.171 174.600 -1.194 0.000 1.189 308 S CA -0.705 56.766 58.200 -1.215 0.000 0.909 308 S CB 1.129 64.038 63.200 -0.484 0.000 1.227 308 S HN 0.193 nan 8.310 nan 0.000 0.501 309 M N 1.183 120.489 119.600 -0.491 0.000 2.531 309 M HA 0.691 5.214 4.480 0.071 0.000 0.286 309 M C -1.654 174.734 176.300 0.147 0.000 1.232 309 M CA -0.734 54.449 55.300 -0.195 0.000 0.877 309 M CB 1.796 34.405 32.600 0.015 0.000 1.726 309 M HN 0.577 nan 8.290 nan 0.000 0.463 310 F N 2.951 123.031 119.950 0.216 0.000 2.421 310 F HA 0.619 5.189 4.527 0.071 0.000 0.358 310 F C -0.660 175.196 175.800 0.094 0.000 1.115 310 F CA 0.032 58.142 58.000 0.183 0.000 1.160 310 F CB 0.827 39.935 39.000 0.180 0.000 1.123 310 F HN 0.714 nan 8.300 nan 0.000 0.508 311 S N 4.100 119.471 115.700 -0.549 0.000 2.549 311 S HA 0.838 5.350 4.470 0.071 0.000 0.297 311 S C -0.411 173.733 174.600 -0.760 0.000 1.115 311 S CA -0.407 57.498 58.200 -0.493 0.000 1.059 311 S CB 1.559 64.625 63.200 -0.223 0.000 1.046 311 S HN 0.864 nan 8.310 nan 0.000 0.506 312 S N 1.029 116.468 115.700 -0.434 0.000 2.705 312 S HA 0.565 5.078 4.470 0.071 0.000 0.280 312 S C -0.394 174.145 174.600 -0.100 0.000 1.174 312 S CA -1.024 57.019 58.200 -0.262 0.000 0.823 312 S CB 1.353 64.477 63.200 -0.126 0.000 1.162 312 S HN 0.565 nan 8.310 nan 0.000 0.487 313 K N -0.086 120.295 120.400 -0.032 0.000 2.361 313 K HA 0.310 4.672 4.320 0.071 0.000 0.194 313 K C -0.575 176.036 176.600 0.018 0.000 1.032 313 K CA 0.330 56.614 56.287 -0.006 0.000 1.048 313 K CB 0.166 32.670 32.500 0.008 0.000 0.842 313 K HN 0.523 nan 8.250 nan 0.000 0.526 314 E N 1.110 121.332 120.200 0.037 0.000 2.174 314 E HA 0.095 4.488 4.350 0.071 0.000 0.282 314 E C -0.743 175.827 176.600 -0.049 0.000 0.992 314 E CA -0.394 56.023 56.400 0.028 0.000 0.803 314 E CB 1.489 31.252 29.700 0.105 0.000 1.090 314 E HN 0.063 nan 8.360 nan 0.000 0.396 315 S N 2.891 118.566 115.700 -0.042 0.000 2.545 315 S HA 0.259 4.772 4.470 0.071 0.000 0.275 315 S C -0.211 174.329 174.600 -0.099 0.000 1.299 315 S CA -1.010 57.160 58.200 -0.049 0.000 1.048 315 S CB 0.596 63.785 63.200 -0.017 0.000 0.938 315 S HN 0.385 nan 8.310 nan 0.000 0.496 316 Q N 2.156 121.905 119.800 -0.084 0.000 2.259 316 Q HA 0.480 4.863 4.340 0.071 0.000 0.249 316 Q C 0.354 176.341 176.000 -0.022 0.000 0.914 316 Q CA -0.872 54.880 55.803 -0.084 0.000 0.904 316 Q CB 0.825 29.536 28.738 -0.045 0.000 1.213 316 Q HN 0.581 nan 8.270 nan 0.000 0.428 317 R N 1.195 121.703 120.500 0.014 0.000 2.427 317 R HA 0.348 4.731 4.340 0.071 0.000 0.262 317 R C -0.136 176.190 176.300 0.043 0.000 0.943 317 R CA 0.270 56.390 56.100 0.033 0.000 1.081 317 R CB 0.749 31.105 30.300 0.094 0.000 1.166 317 R HN 0.871 nan 8.270 nan 0.000 0.534 318 G N 0.699 109.545 108.800 0.078 0.000 2.340 318 G HA2 0.364 4.367 3.960 0.071 0.000 0.298 318 G HA3 0.364 4.367 3.960 0.071 0.000 0.298 318 G C -1.982 173.036 174.900 0.196 0.000 1.498 318 G CA -0.782 44.408 45.100 0.151 0.000 0.847 318 G HN 0.011 nan 8.290 nan 0.000 0.594 319 M N 0.436 120.199 119.600 0.271 0.000 2.322 319 M HA 0.692 5.215 4.480 0.071 0.000 0.285 319 M C -0.086 176.444 176.300 0.382 0.000 1.119 319 M CA 0.056 55.539 55.300 0.304 0.000 0.953 319 M CB 1.934 34.703 32.600 0.281 0.000 1.701 319 M HN 1.369 nan 8.290 nan 0.000 0.479 320 G N 1.870 110.889 108.800 0.364 0.000 2.597 320 G HA2 0.686 4.688 3.960 0.071 0.000 0.317 320 G HA3 0.686 4.688 3.960 0.071 0.000 0.317 320 G C -2.368 172.711 174.900 0.297 0.000 1.230 320 G CA -0.390 44.925 45.100 0.359 0.000 0.996 320 G HN 0.734 nan 8.290 nan 0.000 0.490 321 Y N 0.519 120.853 120.300 0.057 0.000 2.307 321 Y HA 0.496 5.095 4.550 0.081 0.000 0.323 321 Y C -0.382 175.460 175.900 -0.096 0.000 1.100 321 Y CA -1.188 56.793 58.100 -0.199 0.000 1.140 321 Y CB 1.984 40.346 38.460 -0.164 0.000 1.159 321 Y HN 0.574 nan 8.280 nan 0.000 0.436 322 M N 9.290 128.652 119.600 -0.398 0.000 2.227 322 M HA 0.382 4.905 4.480 0.071 0.000 0.349 322 M C -2.506 173.547 176.300 -0.411 0.000 1.443 322 M CA -2.052 53.070 55.300 -0.297 0.000 1.110 322 M CB 0.097 32.607 32.600 -0.151 0.000 1.773 322 M HN 0.384 nan 8.290 nan 0.000 0.463 323 P HA -0.048 nan 4.420 nan 0.000 0.266 323 P C 0.212 177.425 177.300 -0.145 0.000 1.186 323 P CA 0.063 63.094 63.100 -0.116 0.000 0.767 323 P CB 0.464 32.120 31.700 -0.072 0.000 0.820 324 K N 2.530 122.879 120.400 -0.086 0.000 2.113 324 K HA -0.200 4.163 4.320 0.071 0.000 0.208 324 K C 1.758 178.316 176.600 -0.071 0.000 1.047 324 K CA 1.772 58.025 56.287 -0.058 0.000 0.928 324 K CB -0.254 32.255 32.500 0.015 0.000 0.716 324 K HN 0.439 nan 8.250 nan 0.000 0.446 325 R N -0.442 120.015 120.500 -0.073 0.000 2.193 325 R HA -0.082 4.301 4.340 0.071 0.000 0.229 325 R C 2.098 178.333 176.300 -0.109 0.000 1.110 325 R CA 1.097 57.146 56.100 -0.086 0.000 0.988 325 R CB -0.264 29.986 30.300 -0.083 0.000 0.871 325 R HN 0.236 nan 8.270 nan 0.000 0.458 326 G N 0.207 108.934 108.800 -0.122 0.000 3.042 326 G HA2 0.123 4.125 3.960 0.071 0.000 0.212 326 G HA3 0.123 4.125 3.960 0.071 0.000 0.212 326 G C 0.376 175.212 174.900 -0.106 0.000 1.166 326 G CA -0.305 44.721 45.100 -0.123 0.000 0.767 326 G HN 0.012 nan 8.290 nan 0.000 0.546 327 L N 0.691 121.847 121.223 -0.111 0.000 2.375 327 L HA 0.279 4.662 4.340 0.071 0.000 0.271 327 L C 0.102 176.910 176.870 -0.103 0.000 1.107 327 L CA -0.493 54.285 54.840 -0.105 0.000 0.806 327 L CB 1.402 43.408 42.059 -0.088 0.000 1.146 327 L HN 0.134 nan 8.230 nan 0.000 0.447 328 E N 2.011 122.161 120.200 -0.082 0.000 1.775 328 E HA 0.014 4.406 4.350 0.071 0.000 0.266 328 E C 0.928 177.484 176.600 -0.074 0.000 1.191 328 E CA -0.267 56.089 56.400 -0.073 0.000 1.048 328 E CB 0.816 30.485 29.700 -0.052 0.000 1.081 328 E HN 0.442 nan 8.360 nan 0.000 0.434 329 V N 2.992 122.808 119.914 -0.164 0.000 2.392 329 V HA -0.303 3.859 4.120 0.071 0.000 0.249 329 V C 1.604 177.643 176.094 -0.092 0.000 1.059 329 V CA 1.645 63.743 62.300 -0.337 0.000 1.051 329 V CB -0.215 31.321 31.823 -0.477 0.000 0.658 329 V HN 0.623 nan 8.190 nan 0.000 0.455 330 N N -0.151 118.537 118.700 -0.021 0.000 2.494 330 N HA -0.040 4.743 4.740 0.071 0.000 0.182 330 N C 1.322 176.857 175.510 0.042 0.000 1.076 330 N CA 0.637 53.711 53.050 0.041 0.000 0.908 330 N CB -0.005 38.501 38.487 0.031 0.000 0.967 330 N HN 0.526 nan 8.380 nan 0.000 0.449 331 K N 0.070 120.486 120.400 0.027 0.000 2.437 331 K HA 0.199 4.561 4.320 0.071 0.000 0.205 331 K C 0.003 176.632 176.600 0.049 0.000 1.026 331 K CA -0.146 56.158 56.287 0.030 0.000 1.153 331 K CB 0.230 32.732 32.500 0.003 0.000 0.863 331 K HN -0.005 nan 8.250 nan 0.000 0.502 332 C N 2.265 121.628 119.300 0.106 0.000 4.274 332 C HA -0.145 4.358 4.460 0.071 0.000 0.297 332 C C 0.520 175.573 174.990 0.105 0.000 1.446 332 C CA 0.567 59.678 59.018 0.155 0.000 2.016 332 C CB -2.350 25.441 27.740 0.083 0.000 1.273 332 C HN 0.564 nan 8.230 nan 0.000 0.782 333 E N 0.186 120.445 120.200 0.098 0.000 2.223 333 E HA 0.425 4.818 4.350 0.071 0.000 0.282 333 E C 0.985 177.641 176.600 0.094 0.000 1.046 333 E CA -0.220 56.185 56.400 0.009 0.000 0.857 333 E CB 0.406 30.074 29.700 -0.054 0.000 1.055 333 E HN 0.735 nan 8.360 nan 0.000 0.409 334 I N 1.322 121.894 120.570 0.004 0.000 4.057 334 I HA 0.518 4.731 4.170 0.071 0.000 0.334 334 I C 0.279 176.344 176.117 -0.086 0.000 1.308 334 I CA -0.426 60.882 61.300 0.012 0.000 1.125 334 I CB 0.786 38.768 38.000 -0.030 0.000 1.034 334 I HN 0.299 nan 8.210 nan 0.000 0.401 335 A N 1.194 123.889 122.820 -0.208 0.000 2.608 335 A HA 0.790 5.153 4.320 0.071 0.000 0.292 335 A C -1.187 176.109 177.584 -0.479 0.000 1.066 335 A CA -0.707 51.053 52.037 -0.463 0.000 0.676 335 A CB 1.574 20.203 19.000 -0.618 0.000 1.277 335 A HN 0.225 nan 8.150 nan 0.000 0.413 336 R N 1.021 121.132 120.500 -0.649 0.000 2.510 336 R HA 0.551 4.934 4.340 0.071 0.000 0.294 336 R C -1.971 173.974 176.300 -0.591 0.000 1.056 336 R CA -0.383 55.430 56.100 -0.478 0.000 0.918 336 R CB 0.841 30.968 30.300 -0.288 0.000 1.187 336 R HN 0.587 nan 8.270 nan 0.000 0.437 337 F N 3.026 122.751 119.950 -0.375 0.000 2.384 337 F HA 0.318 4.886 4.527 0.067 0.000 0.338 337 F C -0.144 175.491 175.800 -0.275 0.000 1.103 337 F CA -0.119 57.723 58.000 -0.264 0.000 1.157 337 F CB 0.859 39.666 39.000 -0.322 0.000 1.167 337 F HN 0.400 nan 8.300 nan 0.000 0.529 338 Y N 2.543 122.907 120.300 0.106 0.000 2.587 338 Y HA 0.246 4.838 4.550 0.070 0.000 0.328 338 Y C 0.121 176.126 175.900 0.176 0.000 0.980 338 Y CA -0.846 57.333 58.100 0.132 0.000 1.272 338 Y CB 0.858 39.389 38.460 0.117 0.000 1.094 338 Y HN 0.388 nan 8.280 nan 0.000 0.503 339 K N 4.597 125.122 120.400 0.207 0.000 2.258 339 K HA 0.443 4.806 4.320 0.071 0.000 0.284 339 K C -1.085 175.688 176.600 0.287 0.000 1.051 339 K CA -0.343 56.062 56.287 0.197 0.000 0.923 339 K CB 0.524 33.095 32.500 0.118 0.000 1.046 339 K HN 0.640 nan 8.250 nan 0.000 0.474 340 L N 5.633 127.002 121.223 0.243 0.000 2.292 340 L HA 0.322 4.704 4.340 0.071 0.000 0.284 340 L C 0.739 177.731 176.870 0.204 0.000 1.065 340 L CA -0.701 54.306 54.840 0.278 0.000 0.806 340 L CB 0.898 43.112 42.059 0.259 0.000 1.175 340 L HN 0.710 nan 8.230 nan 0.000 0.431 341 H N 1.210 120.362 119.070 0.136 0.000 3.209 341 H HA 0.170 4.769 4.556 0.071 0.000 0.225 341 H C 0.432 175.828 175.328 0.114 0.000 1.599 341 H CA -0.613 55.503 56.048 0.113 0.000 1.691 341 H CB 0.971 30.794 29.762 0.101 0.000 1.473 341 H HN 0.593 nan 8.280 nan 0.000 0.981 342 E N 0.770 121.118 120.200 0.248 0.000 2.047 342 E HA -0.060 4.333 4.350 0.071 0.000 0.191 342 E C 0.826 177.521 176.600 0.158 0.000 0.987 342 E CA 0.970 57.471 56.400 0.168 0.000 0.799 342 E CB 0.199 29.977 29.700 0.131 0.000 0.752 342 E HN 0.332 nan 8.360 nan 0.000 0.449 343 R N 0.141 120.733 120.500 0.153 0.000 2.616 343 R HA 0.322 4.705 4.340 0.071 0.000 0.427 343 R C -0.488 175.877 176.300 0.108 0.000 1.030 343 R CA -0.121 56.048 56.100 0.115 0.000 1.133 343 R CB 0.811 31.161 30.300 0.083 0.000 1.444 343 R HN -0.077 nan 8.270 nan 0.000 0.578 344 K N 0.670 121.155 120.400 0.140 0.000 2.543 344 K HA 0.283 4.646 4.320 0.071 0.000 0.255 344 K C -1.763 174.960 176.600 0.204 0.000 0.934 344 K CA -0.563 55.779 56.287 0.092 0.000 0.810 344 K CB 2.511 34.935 32.500 -0.127 0.000 1.315 344 K HN 0.067 nan 8.250 nan 0.000 0.433 345 C N 3.588 123.036 119.300 0.247 0.000 2.298 345 C HA 0.498 5.001 4.460 0.071 0.000 0.323 345 C C -0.743 174.436 174.990 0.315 0.000 1.284 345 C CA -0.235 58.993 59.018 0.350 0.000 1.577 345 C CB 0.288 28.278 27.740 0.417 0.000 2.249 345 C HN 0.939 nan 8.230 nan 0.000 0.497 346 E N 7.339 127.695 120.200 0.259 0.000 2.182 346 E HA 0.469 4.862 4.350 0.071 0.000 0.258 346 E C -2.622 173.964 176.600 -0.023 0.000 0.879 346 E CA -1.780 54.688 56.400 0.115 0.000 0.754 346 E CB 1.637 31.431 29.700 0.156 0.000 1.162 346 E HN 0.511 nan 8.360 nan 0.000 0.419 347 P HA 0.206 nan 4.420 nan 0.000 0.275 347 P C -0.686 176.402 177.300 -0.354 0.000 1.227 347 P CA -0.006 62.748 63.100 -0.577 0.000 0.781 347 P CB 0.698 31.948 31.700 -0.750 0.000 0.906 348 I N 1.358 121.700 120.570 -0.381 0.000 2.476 348 I HA 0.403 4.616 4.170 0.071 0.000 0.281 348 I C 0.155 176.085 176.117 -0.311 0.000 1.040 348 I CA -1.001 60.095 61.300 -0.341 0.000 1.094 348 I CB 1.575 39.298 38.000 -0.462 0.000 1.219 348 I HN 0.262 nan 8.210 nan 0.000 0.450 349 A N 8.075 130.727 122.820 -0.279 0.000 2.488 349 A HA 0.589 4.952 4.320 0.071 0.000 0.249 349 A C 0.009 177.411 177.584 -0.304 0.000 1.083 349 A CA 0.052 51.929 52.037 -0.266 0.000 0.768 349 A CB 0.212 19.081 19.000 -0.219 0.000 1.017 349 A HN 0.610 nan 8.150 nan 0.000 0.496 350 M N 2.678 122.105 119.600 -0.289 0.000 2.149 350 M HA 0.390 4.912 4.480 0.071 0.000 0.342 350 M C -0.432 175.690 176.300 -0.295 0.000 1.068 350 M CA 0.185 55.308 55.300 -0.295 0.000 0.991 350 M CB 0.807 33.276 32.600 -0.220 0.000 1.596 350 M HN 0.627 nan 8.290 nan 0.000 0.439 351 T N 2.524 116.816 114.554 -0.437 0.000 2.886 351 T HA 0.554 4.946 4.350 0.071 0.000 0.292 351 T C -0.421 174.177 174.700 -0.170 0.000 1.012 351 T CA -0.502 61.376 62.100 -0.369 0.000 0.982 351 T CB 2.330 70.837 68.868 -0.602 0.000 1.018 351 T HN 0.369 nan 8.240 nan 0.000 0.451 352 V N 6.104 126.015 119.914 -0.005 0.000 2.348 352 V HA 0.314 4.477 4.120 0.071 0.000 0.270 352 V C -1.956 174.211 176.094 0.122 0.000 1.037 352 V CA -1.934 60.423 62.300 0.095 0.000 0.872 352 V CB 0.771 32.632 31.823 0.063 0.000 1.002 352 V HN 0.689 nan 8.190 nan 0.000 0.464 353 P HA 0.236 nan 4.420 nan 0.000 0.265 353 P C -0.525 176.829 177.300 0.091 0.000 1.222 353 P CA 0.013 63.224 63.100 0.185 0.000 0.767 353 P CB 0.541 32.357 31.700 0.194 0.000 0.801 354 R N 3.203 123.741 120.500 0.062 0.000 2.621 354 R HA 0.293 4.676 4.340 0.071 0.000 0.284 354 R C -0.089 176.227 176.300 0.027 0.000 0.998 354 R CA -1.049 55.067 56.100 0.026 0.000 0.895 354 R CB 2.257 32.560 30.300 0.005 0.000 1.195 354 R HN 0.387 nan 8.270 nan 0.000 0.450 355 K N 0.057 120.466 120.400 0.014 0.000 2.360 355 K HA 0.402 4.764 4.320 0.071 0.000 0.235 355 K C -0.454 176.152 176.600 0.010 0.000 1.077 355 K CA -0.454 55.841 56.287 0.013 0.000 1.035 355 K CB 1.261 33.765 32.500 0.006 0.000 1.623 355 K HN 0.380 nan 8.250 nan 0.000 0.462 356 S N 1.097 116.806 115.700 0.015 0.000 2.543 356 S HA 0.220 4.732 4.470 0.071 0.000 0.273 356 S C -0.580 174.037 174.600 0.027 0.000 1.152 356 S CA -0.737 57.473 58.200 0.016 0.000 0.910 356 S CB 1.027 64.233 63.200 0.009 0.000 1.105 356 S HN 0.446 nan 8.310 nan 0.000 0.465 357 D N 2.483 122.901 120.400 0.030 0.000 2.323 357 D HA 0.150 4.833 4.640 0.071 0.000 0.209 357 D C 0.789 177.124 176.300 0.057 0.000 0.973 357 D CA 0.604 54.627 54.000 0.038 0.000 0.874 357 D CB -0.048 40.770 40.800 0.030 0.000 0.930 357 D HN 0.517 nan 8.370 nan 0.000 0.521 358 L N 0.270 121.530 121.223 0.061 0.000 2.453 358 L HA 0.193 4.575 4.340 0.071 0.000 0.261 358 L C 0.558 177.510 176.870 0.137 0.000 1.179 358 L CA -0.953 53.945 54.840 0.096 0.000 0.813 358 L CB 0.152 42.259 42.059 0.081 0.000 1.110 358 L HN -0.150 nan 8.230 nan 0.000 0.466 359 F N 1.770 121.741 119.950 0.036 0.000 2.543 359 F HA 0.030 4.599 4.527 0.069 0.000 0.375 359 F C 0.563 176.420 175.800 0.095 0.000 1.075 359 F CA -0.228 57.807 58.000 0.058 0.000 1.225 359 F CB 0.334 39.355 39.000 0.034 0.000 1.099 359 F HN 0.392 nan 8.300 nan 0.000 0.561 360 Q N 6.378 125.870 119.800 -0.512 0.000 2.844 360 Q HA 0.022 4.405 4.340 0.071 0.000 0.235 360 Q C 1.159 176.815 176.000 -0.573 0.000 1.336 360 Q CA 0.130 55.707 55.803 -0.377 0.000 1.026 360 Q CB 0.507 29.131 28.738 -0.189 0.000 1.513 360 Q HN 0.899 nan 8.270 nan 0.000 0.577 361 E N 1.815 121.744 120.200 -0.452 0.000 2.086 361 E HA -0.241 4.151 4.350 0.071 0.000 0.200 361 E C 1.207 177.740 176.600 -0.111 0.000 1.012 361 E CA 1.688 57.974 56.400 -0.189 0.000 0.812 361 E CB 0.321 30.080 29.700 0.099 0.000 0.743 361 E HN 0.656 nan 8.360 nan 0.000 0.453 362 D N 0.367 120.696 120.400 -0.118 0.000 2.221 362 D HA -0.212 4.470 4.640 0.071 0.000 0.204 362 D C 1.978 178.192 176.300 -0.143 0.000 0.982 362 D CA 0.930 54.871 54.000 -0.098 0.000 0.857 362 D CB -0.322 40.411 40.800 -0.112 0.000 0.934 362 D HN 0.301 nan 8.370 nan 0.000 0.475 363 L N -1.273 119.779 121.223 -0.284 0.000 2.270 363 L HA -0.015 4.368 4.340 0.071 0.000 0.210 363 L C 0.476 176.964 176.870 -0.637 0.000 1.104 363 L CA 0.506 55.065 54.840 -0.468 0.000 0.804 363 L CB -0.040 41.593 42.059 -0.710 0.000 0.937 363 L HN -0.046 nan 8.230 nan 0.000 0.450 364 Y N 0.247 120.494 120.300 -0.087 0.000 2.748 364 Y HA 0.334 4.925 4.550 0.069 0.000 0.359 364 Y C -2.170 173.792 175.900 0.105 0.000 1.030 364 Y CA -3.184 54.925 58.100 0.015 0.000 1.169 364 Y CB -0.079 38.413 38.460 0.053 0.000 1.127 364 Y HN -0.070 nan 8.280 nan 0.000 0.644 365 P HA 0.142 nan 4.420 nan 0.000 0.272 365 P C -2.568 174.836 177.300 0.174 0.000 1.240 365 P CA -1.489 61.706 63.100 0.158 0.000 0.791 365 P CB 0.490 32.252 31.700 0.104 0.000 0.978 366 P HA 0.018 nan 4.420 nan 0.000 0.261 366 P C -0.003 177.357 177.300 0.100 0.000 1.173 366 P CA 0.915 64.082 63.100 0.111 0.000 0.760 366 P CB 0.055 31.805 31.700 0.085 0.000 0.783 367 T N 1.840 116.448 114.554 0.091 0.000 2.924 367 T HA 0.625 5.017 4.350 0.071 0.000 0.291 367 T C -0.608 174.132 174.700 0.067 0.000 1.045 367 T CA -0.728 61.421 62.100 0.083 0.000 1.015 367 T CB 0.627 69.549 68.868 0.090 0.000 1.103 367 T HN 0.347 nan 8.240 nan 0.000 0.496 368 A N 2.375 125.236 122.820 0.069 0.000 2.563 368 A HA 0.478 4.841 4.320 0.071 0.000 0.256 368 A C 0.983 178.602 177.584 0.059 0.000 1.056 368 A CA 0.524 52.602 52.037 0.069 0.000 0.775 368 A CB -0.755 18.290 19.000 0.076 0.000 0.973 368 A HN 1.006 nan 8.150 nan 0.000 0.516 369 G N 1.980 110.816 108.800 0.061 0.000 2.537 369 G HA2 0.553 4.556 3.960 0.071 0.000 0.297 369 G HA3 0.553 4.556 3.960 0.071 0.000 0.297 369 G C -1.309 173.640 174.900 0.082 0.000 1.310 369 G CA -0.617 44.513 45.100 0.049 0.000 1.027 369 G HN 0.526 nan 8.290 nan 0.000 0.505 370 P HA 0.151 nan 4.420 nan 0.000 0.249 370 P C -0.576 176.820 177.300 0.159 0.000 1.229 370 P CA 0.311 63.470 63.100 0.099 0.000 0.788 370 P CB 0.501 32.215 31.700 0.023 0.000 1.072 371 D N 2.176 122.628 120.400 0.085 0.000 2.193 371 D HA 0.252 4.934 4.640 0.071 0.000 0.244 371 D C -2.306 173.872 176.300 -0.202 0.000 1.064 371 D CA -1.660 52.319 54.000 -0.035 0.000 0.845 371 D CB 1.719 42.498 40.800 -0.035 0.000 1.148 371 D HN 0.131 nan 8.370 nan 0.000 0.464 372 P HA 0.075 nan 4.420 nan 0.000 0.271 372 P C -0.097 177.045 177.300 -0.262 0.000 1.218 372 P CA -0.225 62.446 63.100 -0.715 0.000 0.780 372 P CB 1.126 32.444 31.700 -0.638 0.000 0.901 373 A N 3.497 126.223 122.820 -0.156 0.000 2.081 373 A HA 0.204 4.567 4.320 0.071 0.000 0.214 373 A C 0.916 178.478 177.584 -0.036 0.000 1.158 373 A CA 0.815 52.819 52.037 -0.055 0.000 0.724 373 A CB -0.249 18.752 19.000 0.001 0.000 0.826 373 A HN 0.520 nan 8.150 nan 0.000 0.463 374 L N -0.709 120.481 121.223 -0.055 0.000 2.376 374 L HA 0.405 4.788 4.340 0.071 0.000 0.258 374 L C 0.332 177.176 176.870 -0.044 0.000 1.013 374 L CA -0.886 53.944 54.840 -0.017 0.000 0.822 374 L CB 2.288 44.376 42.059 0.049 0.000 1.388 374 L HN 0.205 nan 8.230 nan 0.000 0.413 375 T N -1.849 112.702 114.554 -0.005 0.000 2.788 375 T HA 0.407 4.799 4.350 0.071 0.000 0.287 375 T C 1.136 175.857 174.700 0.035 0.000 1.007 375 T CA 0.056 62.158 62.100 0.003 0.000 1.005 375 T CB 1.452 70.331 68.868 0.018 0.000 1.012 375 T HN 0.664 nan 8.240 nan 0.000 0.530 376 A N 0.588 123.435 122.820 0.045 0.000 1.877 376 A HA -0.073 4.290 4.320 0.071 0.000 0.216 376 A C 2.360 180.026 177.584 0.138 0.000 1.186 376 A CA 1.244 53.337 52.037 0.094 0.000 0.620 376 A CB -0.905 18.153 19.000 0.096 0.000 0.822 376 A HN 0.890 nan 8.150 nan 0.000 0.443 377 E N 0.022 120.274 120.200 0.088 0.000 2.110 377 E HA -0.186 4.207 4.350 0.071 0.000 0.193 377 E C 1.933 178.567 176.600 0.056 0.000 0.988 377 E CA 1.349 57.789 56.400 0.067 0.000 0.804 377 E CB -0.334 29.392 29.700 0.043 0.000 0.745 377 E HN 0.778 nan 8.360 nan 0.000 0.458 378 E N -0.240 119.999 120.200 0.065 0.000 2.031 378 E HA -0.187 4.205 4.350 0.071 0.000 0.193 378 E C 1.856 178.503 176.600 0.078 0.000 0.994 378 E CA 1.026 57.461 56.400 0.057 0.000 0.800 378 E CB -0.288 29.446 29.700 0.057 0.000 0.752 378 E HN 0.267 nan 8.360 nan 0.000 0.447 379 W N 1.553 122.817 121.300 -0.060 0.000 2.338 379 W HA -0.163 4.535 4.660 0.063 0.000 0.304 379 W C 1.742 178.242 176.519 -0.032 0.000 1.212 379 W CA 1.299 58.601 57.345 -0.072 0.000 1.264 379 W CB -0.250 29.092 29.460 -0.197 0.000 1.142 379 W HN -0.018 nan 8.180 nan 0.000 0.512 380 L N 0.211 121.426 121.223 -0.012 0.000 2.083 380 L HA -0.111 4.272 4.340 0.071 0.000 0.209 380 L C 2.540 179.292 176.870 -0.196 0.000 1.083 380 L CA 1.459 56.206 54.840 -0.155 0.000 0.752 380 L CB -1.346 40.731 42.059 0.030 0.000 0.899 380 L HN 0.216 nan 8.230 nan 0.000 0.433 381 G N -1.461 107.268 108.800 -0.118 0.000 2.744 381 G HA2 0.196 4.199 3.960 0.071 0.000 0.211 381 G HA3 0.196 4.199 3.960 0.071 0.000 0.211 381 G C 1.151 175.972 174.900 -0.132 0.000 1.143 381 G CA 0.543 45.584 45.100 -0.098 0.000 0.788 381 G HN 0.542 nan 8.290 nan 0.000 0.534 382 G N -0.818 107.852 108.800 -0.217 0.000 2.154 382 G HA2 -0.212 3.791 3.960 0.071 0.000 0.186 382 G HA3 -0.212 3.791 3.960 0.071 0.000 0.186 382 G C 0.356 175.172 174.900 -0.140 0.000 1.000 382 G CA -0.262 44.704 45.100 -0.224 0.000 0.664 382 G HN 0.561 nan 8.290 nan 0.000 0.513 383 R N 0.597 121.044 120.500 -0.089 0.000 2.539 383 R HA 0.497 4.880 4.340 0.071 0.000 0.275 383 R C -0.674 175.670 176.300 0.074 0.000 1.077 383 R CA -0.010 56.091 56.100 0.002 0.000 1.097 383 R CB 0.502 30.826 30.300 0.039 0.000 1.018 383 R HN 0.213 nan 8.270 nan 0.000 0.483 384 D N 0.189 120.660 120.400 0.119 0.000 2.527 384 D HA 0.622 5.304 4.640 0.071 0.000 0.233 384 D C -1.209 175.186 176.300 0.158 0.000 1.063 384 D CA -0.402 53.725 54.000 0.212 0.000 0.880 384 D CB 2.266 43.165 40.800 0.165 0.000 1.457 384 D HN 0.574 nan 8.370 nan 0.000 0.475 385 A N 0.476 123.398 122.820 0.169 0.000 2.547 385 A HA 0.615 4.978 4.320 0.071 0.000 0.298 385 A C 0.033 177.679 177.584 0.103 0.000 1.062 385 A CA -0.548 51.555 52.037 0.110 0.000 0.748 385 A CB 1.280 20.332 19.000 0.087 0.000 1.288 385 A HN 0.510 nan 8.150 nan 0.000 0.396 386 G N 1.777 110.625 108.800 0.080 0.000 2.667 386 G HA2 0.538 4.541 3.960 0.071 0.000 0.250 386 G HA3 0.538 4.541 3.960 0.071 0.000 0.250 386 G C -2.157 172.783 174.900 0.066 0.000 1.212 386 G CA -0.950 44.193 45.100 0.071 0.000 0.874 386 G HN 0.582 nan 8.290 nan 0.000 0.561 387 P HA 0.132 nan 4.420 nan 0.000 0.272 387 P C -0.028 177.306 177.300 0.057 0.000 1.223 387 P CA -0.197 62.946 63.100 0.071 0.000 0.784 387 P CB 0.890 32.641 31.700 0.085 0.000 0.923 388 L N 2.175 123.425 121.223 0.045 0.000 2.416 388 L HA 0.214 4.597 4.340 0.071 0.000 0.272 388 L C 0.727 177.622 176.870 0.042 0.000 1.161 388 L CA -0.237 54.623 54.840 0.033 0.000 0.845 388 L CB -0.295 41.772 42.059 0.013 0.000 1.119 388 L HN 0.223 nan 8.230 nan 0.000 0.464 389 L N 4.817 126.064 121.223 0.039 0.000 2.334 389 L HA 0.625 5.007 4.340 0.071 0.000 0.275 389 L C -0.146 176.745 176.870 0.034 0.000 1.036 389 L CA -0.674 54.193 54.840 0.045 0.000 0.807 389 L CB 1.785 43.875 42.059 0.052 0.000 1.231 389 L HN 0.553 nan 8.230 nan 0.000 0.438 390 I N -1.537 119.054 120.570 0.035 0.000 2.892 390 I HA 0.568 4.781 4.170 0.071 0.000 0.306 390 I C -0.177 175.956 176.117 0.026 0.000 1.078 390 I CA -0.600 60.712 61.300 0.019 0.000 1.032 390 I CB 2.158 40.161 38.000 0.005 0.000 1.229 390 I HN 0.423 nan 8.210 nan 0.000 0.435 391 S N 2.927 118.629 115.700 0.003 0.000 2.545 391 S HA 0.485 4.997 4.470 0.071 0.000 0.275 391 S C 0.646 175.226 174.600 -0.034 0.000 1.299 391 S CA -0.637 57.562 58.200 -0.003 0.000 1.048 391 S CB 0.650 63.819 63.200 -0.050 0.000 0.938 391 S HN 0.689 nan 8.310 nan 0.000 0.496 392 L N 4.644 125.870 121.223 0.004 0.000 2.509 392 L HA 0.195 4.578 4.340 0.071 0.000 0.222 392 L C 2.404 179.157 176.870 -0.194 0.000 1.123 392 L CA 0.287 55.097 54.840 -0.050 0.000 0.856 392 L CB -0.229 41.826 42.059 -0.006 0.000 0.985 392 L HN 0.690 nan 8.230 nan 0.000 0.456 393 K N 1.245 121.380 120.400 -0.442 0.000 2.147 393 K HA -0.161 4.202 4.320 0.071 0.000 0.205 393 K C 0.264 176.610 176.600 -0.424 0.000 1.049 393 K CA 1.214 56.972 56.287 -0.881 0.000 0.936 393 K CB -0.166 31.606 32.500 -1.213 0.000 0.722 393 K HN 0.547 nan 8.250 nan 0.000 0.446 394 D N 0.000 120.239 120.400 -0.268 0.000 6.856 394 D HA 0.000 4.683 4.640 0.071 0.000 0.175 394 D CA 0.000 53.898 54.000 -0.170 0.000 0.868 394 D CB 0.000 40.716 40.800 -0.140 0.000 0.688 394 D HN 0.000 nan 8.370 nan 0.000 0.683