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 2el7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRVLSGIQP SGEIHIGNYL GAIKQWVAIG EKLGRDAFFC IVDYHALTNP DATA SEQUENCE LAYDPSTLAQ RTFEAALVNI AAGLDPEKVT LFVQSHVPEH TELSWVFTTL DATA SEQUENCE TPLGDLTRMT QFKDKASKQE TVWSGLLMYP VLQAADILIY KADTVPVGED DATA SEQUENCE QVQHIELTRE IARRFNHLFG ETFPEPQALL NPEAPRVPGI DGKAKMSKSL DATA SEQUENCE GNTIGLLEPE ESIWQKIQHL PDDXXXXXXX XXXXXXXTIL FTYLSYFAPK DATA SEQUENCE DLVEALKEEY RKAGVGTYVV KRILFDHLME ALRPIRERAE ALKKDPDYVM DATA SEQUENCE DALLEGAKRA RAVAQATMEE VREKVGLLLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 0.903 121.285 120.400 -0.029 0.000 2.344 2 K HA 0.365 4.683 4.320 -0.003 0.000 0.200 2 K C 0.068 176.635 176.600 -0.056 0.000 1.132 2 K CA 0.381 56.649 56.287 -0.032 0.000 0.935 2 K CB 1.027 33.508 32.500 -0.030 0.000 1.089 2 K HN 0.763 nan 8.250 nan 0.000 0.496 3 R N 0.963 121.410 120.500 -0.089 0.000 2.514 3 R HA 0.333 4.671 4.340 -0.003 0.000 0.296 3 R C -1.836 174.367 176.300 -0.161 0.000 1.012 3 R CA -0.447 55.556 56.100 -0.162 0.000 0.897 3 R CB 1.924 32.074 30.300 -0.250 0.000 1.184 3 R HN -0.139 nan 8.270 nan 0.000 0.440 4 V N 5.479 125.292 119.914 -0.168 0.000 2.513 4 V HA 0.521 4.639 4.120 -0.003 0.000 0.299 4 V C -0.926 175.037 176.094 -0.219 0.000 1.035 4 V CA -0.898 61.304 62.300 -0.163 0.000 0.889 4 V CB 1.687 33.425 31.823 -0.141 0.000 0.988 4 V HN 0.665 nan 8.190 nan 0.000 0.440 5 L N 4.297 125.410 121.223 -0.183 0.000 2.343 5 L HA 0.672 5.010 4.340 -0.003 0.000 0.278 5 L C -0.185 176.547 176.870 -0.231 0.000 0.996 5 L CA 0.524 55.260 54.840 -0.174 0.000 0.831 5 L CB 1.871 43.912 42.059 -0.030 0.000 1.232 5 L HN 0.645 nan 8.230 nan 0.000 0.413 6 S N 3.085 118.519 115.700 -0.443 0.000 2.449 6 S HA 0.784 5.252 4.470 -0.003 0.000 0.310 6 S C 0.078 174.483 174.600 -0.324 0.000 1.096 6 S CA -0.497 57.462 58.200 -0.401 0.000 1.095 6 S CB 1.555 64.267 63.200 -0.813 0.000 1.007 6 S HN 0.873 nan 8.310 nan 0.000 0.474 7 G N 1.971 110.708 108.800 -0.104 0.000 2.395 7 G HA2 0.637 4.595 3.960 -0.003 0.000 0.283 7 G HA3 0.637 4.595 3.960 -0.003 0.000 0.283 7 G C -0.668 174.232 174.900 -0.001 0.000 1.178 7 G CA -0.526 44.536 45.100 -0.063 0.000 0.837 7 G HN 0.695 nan 8.290 nan 0.000 0.518 8 I N 2.181 122.727 120.570 -0.041 0.000 2.410 8 I HA 0.156 4.324 4.170 -0.003 0.000 0.286 8 I C -0.340 175.822 176.117 0.075 0.000 1.009 8 I CA -0.918 60.411 61.300 0.050 0.000 1.111 8 I CB 1.885 39.838 38.000 -0.078 0.000 1.262 8 I HN 0.286 nan 8.210 nan 0.000 0.443 9 Q N 7.403 127.286 119.800 0.139 0.000 2.428 9 Q HA 0.098 4.436 4.340 -0.003 0.000 0.276 9 Q C -2.038 174.001 176.000 0.065 0.000 1.059 9 Q CA -1.420 54.456 55.803 0.123 0.000 0.923 9 Q CB 0.073 28.887 28.738 0.127 0.000 1.283 9 Q HN 0.363 nan 8.270 nan 0.000 0.447 10 P HA 0.062 nan 4.420 nan 0.000 0.237 10 P C -0.693 176.622 177.300 0.025 0.000 1.788 10 P CA 0.168 63.279 63.100 0.018 0.000 1.061 10 P CB 0.271 31.976 31.700 0.008 0.000 1.967 11 S N 0.493 116.211 115.700 0.030 0.000 2.541 11 S HA 0.606 5.074 4.470 -0.003 0.000 0.271 11 S C 1.068 175.685 174.600 0.029 0.000 1.133 11 S CA -0.340 57.879 58.200 0.033 0.000 0.876 11 S CB 1.149 64.371 63.200 0.036 0.000 1.105 11 S HN 0.176 nan 8.310 nan 0.000 0.470 12 G N 1.215 110.034 108.800 0.032 0.000 2.838 12 G HA2 0.189 4.147 3.960 -0.003 0.000 0.210 12 G HA3 0.189 4.147 3.960 -0.003 0.000 0.210 12 G C -0.000 174.913 174.900 0.022 0.000 1.153 12 G CA -0.122 44.993 45.100 0.025 0.000 0.778 12 G HN 0.700 nan 8.290 nan 0.000 0.539 13 E N 1.077 121.295 120.200 0.031 0.000 2.104 13 E HA 0.239 4.587 4.350 -0.003 0.000 0.278 13 E C -0.712 175.901 176.600 0.022 0.000 1.127 13 E CA -0.004 56.419 56.400 0.039 0.000 0.897 13 E CB 0.924 30.660 29.700 0.060 0.000 1.043 13 E HN 0.033 nan 8.360 nan 0.000 0.410 14 I N 3.715 124.287 120.570 0.003 0.000 2.499 14 I HA 0.202 4.370 4.170 -0.003 0.000 0.288 14 I C -0.091 176.012 176.117 -0.024 0.000 1.048 14 I CA -0.846 60.413 61.300 -0.067 0.000 1.062 14 I CB 1.098 39.065 38.000 -0.055 0.000 1.238 14 I HN 0.549 nan 8.210 nan 0.000 0.426 15 H N 4.415 123.495 119.070 0.016 0.000 2.676 15 H HA 0.572 5.126 4.556 -0.003 0.000 0.352 15 H C 1.140 176.487 175.328 0.032 0.000 1.193 15 H CA -0.993 55.063 56.048 0.013 0.000 1.243 15 H CB 0.991 30.764 29.762 0.018 0.000 1.751 15 H HN 0.521 nan 8.280 nan 0.000 0.567 16 I N -1.978 118.744 120.570 0.253 0.000 2.530 16 I HA -0.040 4.128 4.170 -0.003 0.000 0.257 16 I C 1.754 177.986 176.117 0.192 0.000 1.179 16 I CA 1.621 63.057 61.300 0.228 0.000 1.440 16 I CB -0.645 37.483 38.000 0.213 0.000 1.087 16 I HN 0.709 nan 8.210 nan 0.000 0.440 17 G N 1.689 110.718 108.800 0.382 0.000 2.394 17 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.215 17 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.215 17 G C 1.401 176.319 174.900 0.031 0.000 1.165 17 G CA 0.668 45.907 45.100 0.232 0.000 0.784 17 G HN 0.391 nan 8.290 nan 0.000 0.535 18 N N 0.049 118.674 118.700 -0.126 0.000 2.039 18 N HA -0.144 4.594 4.740 -0.003 0.000 0.193 18 N C 1.929 177.303 175.510 -0.226 0.000 1.044 18 N CA 1.329 54.214 53.050 -0.275 0.000 0.847 18 N CB -0.752 37.501 38.487 -0.391 0.000 1.030 18 N HN 0.360 nan 8.380 nan 0.000 0.422 19 Y N 1.815 121.984 120.300 -0.219 0.000 2.151 19 Y HA -0.118 4.431 4.550 -0.002 0.000 0.284 19 Y C 2.281 178.075 175.900 -0.177 0.000 1.166 19 Y CA 1.427 59.423 58.100 -0.173 0.000 1.163 19 Y CB -0.522 37.886 38.460 -0.087 0.000 0.974 19 Y HN 0.017 nan 8.280 nan 0.000 0.511 20 L N -1.062 119.994 121.223 -0.279 0.000 2.156 20 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 20 L C 2.305 178.947 176.870 -0.380 0.000 1.095 20 L CA 0.863 55.458 54.840 -0.408 0.000 0.770 20 L CB -0.874 40.941 42.059 -0.406 0.000 0.914 20 L HN 0.390 nan 8.230 nan 0.000 0.439 21 G N -1.014 107.598 108.800 -0.313 0.000 2.549 21 G HA2 0.066 4.024 3.960 -0.003 0.000 0.219 21 G HA3 0.066 4.024 3.960 -0.003 0.000 0.219 21 G C 1.566 176.264 174.900 -0.337 0.000 1.677 21 G CA 0.548 45.484 45.100 -0.273 0.000 0.929 21 G HN 0.284 nan 8.290 nan 0.000 0.549 22 A N 0.481 123.052 122.820 -0.414 0.000 1.883 22 A HA -0.017 4.302 4.320 -0.003 0.000 0.217 22 A C 2.434 179.440 177.584 -0.963 0.000 1.186 22 A CA 1.647 53.285 52.037 -0.665 0.000 0.624 22 A CB -0.607 17.922 19.000 -0.785 0.000 0.822 22 A HN 0.411 nan 8.150 nan 0.000 0.444 23 I N -0.493 119.558 120.570 -0.865 0.000 2.264 23 I HA -0.306 3.862 4.170 -0.003 0.000 0.248 23 I C 2.339 178.275 176.117 -0.302 0.000 1.111 23 I CA 1.765 62.706 61.300 -0.598 0.000 1.382 23 I CB -0.415 37.407 38.000 -0.298 0.000 1.060 23 I HN 0.356 nan 8.210 nan 0.000 0.418 24 K N 0.285 120.461 120.400 -0.373 0.000 2.217 24 K HA -0.200 4.118 4.320 -0.003 0.000 0.202 24 K C 2.110 178.641 176.600 -0.114 0.000 1.051 24 K CA 0.944 57.077 56.287 -0.257 0.000 0.952 24 K CB -0.131 32.170 32.500 -0.332 0.000 0.736 24 K HN 0.407 nan 8.250 nan 0.000 0.453 25 Q N 0.086 119.810 119.800 -0.126 0.000 2.083 25 Q HA -0.147 4.191 4.340 -0.003 0.000 0.198 25 Q C 1.612 177.730 176.000 0.196 0.000 0.969 25 Q CA 1.118 56.922 55.803 0.001 0.000 0.838 25 Q CB 0.059 28.780 28.738 -0.028 0.000 0.900 25 Q HN 0.299 nan 8.270 nan 0.000 0.436 26 W N 0.258 121.609 121.300 0.085 0.000 2.318 26 W HA -0.176 4.482 4.660 -0.004 0.000 0.313 26 W C 2.195 178.813 176.519 0.165 0.000 1.221 26 W CA 0.664 58.150 57.345 0.235 0.000 1.266 26 W CB -1.110 28.488 29.460 0.230 0.000 1.150 26 W HN 0.076 nan 8.180 nan 0.000 0.496 27 V N 0.790 120.861 119.914 0.263 0.000 2.343 27 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 27 V C 2.514 178.685 176.094 0.128 0.000 1.051 27 V CA 2.241 64.622 62.300 0.135 0.000 1.036 27 V CB -1.563 30.295 31.823 0.059 0.000 0.654 27 V HN 0.155 nan 8.190 nan 0.000 0.451 28 A N 0.173 123.061 122.820 0.112 0.000 1.902 28 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 28 A C 2.114 179.770 177.584 0.120 0.000 1.181 28 A CA 1.669 53.758 52.037 0.087 0.000 0.623 28 A CB -0.462 18.572 19.000 0.055 0.000 0.818 28 A HN 0.409 nan 8.150 nan 0.000 0.443 29 I N 0.196 120.875 120.570 0.182 0.000 2.264 29 I HA -0.199 3.969 4.170 -0.003 0.000 0.248 29 I C 2.602 178.830 176.117 0.185 0.000 1.111 29 I CA 1.556 62.964 61.300 0.180 0.000 1.382 29 I CB -2.013 36.124 38.000 0.229 0.000 1.060 29 I HN 0.352 nan 8.210 nan 0.000 0.418 30 G N -0.091 108.853 108.800 0.240 0.000 2.471 30 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 30 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 30 G C 1.635 176.609 174.900 0.124 0.000 1.125 30 G CA 0.449 45.672 45.100 0.206 0.000 0.775 30 G HN 0.314 nan 8.290 nan 0.000 0.548 31 E N 0.199 120.460 120.200 0.101 0.000 2.122 31 E HA 0.056 4.404 4.350 -0.003 0.000 0.190 31 E C 2.473 179.111 176.600 0.062 0.000 0.977 31 E CA 0.596 57.038 56.400 0.070 0.000 0.820 31 E CB 0.130 29.864 29.700 0.057 0.000 0.770 31 E HN 0.122 nan 8.360 nan 0.000 0.462 32 K N -0.091 120.349 120.400 0.066 0.000 1.995 32 K HA 0.085 4.403 4.320 -0.003 0.000 0.207 32 K C 0.875 177.507 176.600 0.053 0.000 1.041 32 K CA 0.605 56.922 56.287 0.051 0.000 0.942 32 K CB -0.571 31.957 32.500 0.047 0.000 0.731 32 K HN 0.149 nan 8.250 nan 0.000 0.439 33 L N -0.120 121.141 121.223 0.064 0.000 2.421 33 L HA 0.255 4.593 4.340 -0.003 0.000 0.263 33 L C 1.423 178.344 176.870 0.086 0.000 1.122 33 L CA -0.409 54.469 54.840 0.063 0.000 0.804 33 L CB 1.244 43.336 42.059 0.055 0.000 1.150 33 L HN 0.234 nan 8.230 nan 0.000 0.457 34 G N 0.241 109.092 108.800 0.085 0.000 2.968 34 G HA2 0.101 4.059 3.960 -0.003 0.000 0.206 34 G HA3 0.101 4.059 3.960 -0.003 0.000 0.206 34 G C 0.972 175.945 174.900 0.122 0.000 2.051 34 G CA -0.343 44.812 45.100 0.093 0.000 0.773 34 G HN 0.549 nan 8.290 nan 0.000 0.741 35 R N 1.129 121.696 120.500 0.111 0.000 2.293 35 R HA -0.008 4.330 4.340 -0.003 0.000 0.219 35 R C 0.608 177.065 176.300 0.261 0.000 1.091 35 R CA 0.765 56.942 56.100 0.128 0.000 1.004 35 R CB -0.067 30.289 30.300 0.092 0.000 0.865 35 R HN 0.297 nan 8.270 nan 0.000 0.469 36 D N 0.854 121.387 120.400 0.222 0.000 2.325 36 D HA 0.083 4.721 4.640 -0.003 0.000 0.234 36 D C -0.181 176.231 176.300 0.186 0.000 1.122 36 D CA 0.199 54.329 54.000 0.216 0.000 0.850 36 D CB 0.457 41.291 40.800 0.056 0.000 0.921 36 D HN 0.098 nan 8.370 nan 0.000 0.513 37 A N 0.961 123.924 122.820 0.237 0.000 2.444 37 A HA 0.379 4.697 4.320 -0.003 0.000 0.332 37 A C -0.632 177.017 177.584 0.110 0.000 1.430 37 A CA -0.469 51.625 52.037 0.094 0.000 0.975 37 A CB -0.174 18.959 19.000 0.222 0.000 1.147 37 A HN -0.111 nan 8.150 nan 0.000 0.524 38 F N 1.979 121.698 119.950 -0.385 0.000 2.411 38 F HA 0.533 5.058 4.527 -0.002 0.000 0.355 38 F C -0.407 174.958 175.800 -0.724 0.000 1.117 38 F CA -0.752 57.055 58.000 -0.321 0.000 1.139 38 F CB 0.762 39.639 39.000 -0.206 0.000 1.120 38 F HN 0.446 nan 8.300 nan 0.000 0.493 39 F N 2.999 122.800 119.950 -0.250 0.000 2.427 39 F HA 0.409 4.935 4.527 -0.002 0.000 0.348 39 F C -0.164 175.137 175.800 -0.832 0.000 1.125 39 F CA -0.898 56.798 58.000 -0.507 0.000 0.989 39 F CB 1.499 40.194 39.000 -0.508 0.000 1.165 39 F HN 0.366 nan 8.300 nan 0.000 0.442 40 C N 6.789 125.664 119.300 -0.709 0.000 2.322 40 C HA 0.637 5.096 4.460 -0.003 0.000 0.324 40 C C 0.005 174.719 174.990 -0.461 0.000 1.249 40 C CA -0.885 57.560 59.018 -0.955 0.000 1.453 40 C CB -0.746 26.482 27.740 -0.854 0.000 2.145 40 C HN 0.757 nan 8.230 nan 0.000 0.466 41 I N 7.093 127.422 120.570 -0.402 0.000 2.347 41 I HA 0.099 4.268 4.170 -0.003 0.000 0.294 41 I C 0.843 176.880 176.117 -0.133 0.000 1.090 41 I CA 0.029 61.205 61.300 -0.207 0.000 1.314 41 I CB 1.000 38.886 38.000 -0.190 0.000 1.423 41 I HN 0.666 nan 8.210 nan 0.000 0.503 42 V N 3.426 123.322 119.914 -0.031 0.000 1.973 42 V HA 0.046 4.165 4.120 -0.003 0.000 0.255 42 V C 1.190 177.349 176.094 0.109 0.000 1.605 42 V CA -0.425 61.921 62.300 0.077 0.000 1.542 42 V CB -0.634 31.296 31.823 0.178 0.000 1.504 42 V HN 0.801 nan 8.190 nan 0.000 0.505 43 D N 1.905 122.312 120.400 0.011 0.000 2.218 43 D HA -0.258 4.380 4.640 -0.003 0.000 0.204 43 D C 1.538 177.857 176.300 0.031 0.000 0.976 43 D CA 1.351 55.336 54.000 -0.026 0.000 0.853 43 D CB -0.408 40.323 40.800 -0.115 0.000 0.939 43 D HN 0.645 nan 8.370 nan 0.000 0.481 44 Y N -0.104 120.260 120.300 0.106 0.000 2.571 44 Y HA -0.129 4.420 4.550 -0.002 0.000 0.294 44 Y C 2.478 178.449 175.900 0.118 0.000 1.141 44 Y CA 0.603 58.767 58.100 0.107 0.000 1.308 44 Y CB -0.121 38.450 38.460 0.184 0.000 1.002 44 Y HN 0.217 nan 8.280 nan 0.000 0.551 45 H N -0.695 118.469 119.070 0.157 0.000 2.462 45 H HA -0.100 4.454 4.556 -0.003 0.000 0.292 45 H C 2.207 177.415 175.328 -0.200 0.000 1.049 45 H CA 0.602 56.572 56.048 -0.130 0.000 1.334 45 H CB 0.340 29.998 29.762 -0.173 0.000 1.404 45 H HN 0.387 nan 8.280 nan 0.000 0.544 46 A N 1.413 124.133 122.820 -0.167 0.000 1.940 46 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 46 A C 2.409 179.699 177.584 -0.490 0.000 1.176 46 A CA 1.127 52.977 52.037 -0.313 0.000 0.631 46 A CB -0.687 18.181 19.000 -0.220 0.000 0.814 46 A HN 0.464 nan 8.150 nan 0.000 0.446 47 L N 0.405 121.337 121.223 -0.484 0.000 2.362 47 L HA -0.117 4.221 4.340 -0.003 0.000 0.219 47 L C 2.704 179.411 176.870 -0.273 0.000 1.134 47 L CA 1.552 56.057 54.840 -0.559 0.000 0.807 47 L CB -1.394 40.478 42.059 -0.312 0.000 0.927 47 L HN 0.662 nan 8.230 nan 0.000 0.447 48 T N -3.022 111.429 114.554 -0.172 0.000 2.897 48 T HA -0.190 4.159 4.350 -0.003 0.000 0.271 48 T C 0.795 175.457 174.700 -0.064 0.000 1.084 48 T CA 1.014 63.075 62.100 -0.066 0.000 1.123 48 T CB -0.618 68.230 68.868 -0.033 0.000 0.865 48 T HN 0.347 nan 8.240 nan 0.000 0.496 49 N N 2.236 120.868 118.700 -0.113 0.000 3.044 49 N HA 0.344 5.082 4.740 -0.003 0.000 0.254 49 N C -2.318 173.141 175.510 -0.086 0.000 1.253 49 N CA -1.828 51.174 53.050 -0.080 0.000 0.944 49 N CB 1.637 40.116 38.487 -0.014 0.000 1.217 49 N HN 0.135 nan 8.380 nan 0.000 0.498 50 P HA -0.254 nan 4.420 nan 0.000 0.219 50 P C 0.719 177.927 177.300 -0.153 0.000 1.158 50 P CA 1.399 64.310 63.100 -0.315 0.000 0.895 50 P CB 0.326 31.442 31.700 -0.974 0.000 0.792 51 L N -2.393 118.696 121.223 -0.223 0.000 2.253 51 L HA 0.144 4.482 4.340 -0.003 0.000 0.205 51 L C 2.471 179.301 176.870 -0.066 0.000 1.078 51 L CA 1.046 55.817 54.840 -0.115 0.000 0.805 51 L CB -1.067 40.963 42.059 -0.049 0.000 0.963 51 L HN -0.114 nan 8.230 nan 0.000 0.459 52 A N 0.049 122.860 122.820 -0.015 0.000 2.016 52 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 52 A C 1.149 178.741 177.584 0.013 0.000 1.162 52 A CA 0.286 52.325 52.037 0.003 0.000 0.662 52 A CB -0.609 18.407 19.000 0.027 0.000 0.812 52 A HN 0.431 nan 8.150 nan 0.000 0.450 53 Y N 0.054 120.309 120.300 -0.076 0.000 2.296 53 Y HA 0.465 5.013 4.550 -0.003 0.000 0.343 53 Y C -0.463 175.407 175.900 -0.049 0.000 1.292 53 Y CA -0.966 57.095 58.100 -0.065 0.000 1.490 53 Y CB 0.352 38.765 38.460 -0.079 0.000 1.359 53 Y HN 0.099 nan 8.280 nan 0.000 0.599 54 D N 2.605 122.820 120.400 -0.309 0.000 2.440 54 D HA 0.359 4.997 4.640 -0.003 0.000 0.252 54 D C -2.256 173.848 176.300 -0.326 0.000 1.180 54 D CA -2.704 51.065 54.000 -0.386 0.000 0.894 54 D CB 1.682 42.397 40.800 -0.141 0.000 1.111 54 D HN 0.309 nan 8.370 nan 0.000 0.544 55 P HA -0.158 nan 4.420 nan 0.000 0.217 55 P C 1.169 178.448 177.300 -0.036 0.000 1.148 55 P CA 1.088 64.104 63.100 -0.140 0.000 0.828 55 P CB 0.182 31.785 31.700 -0.162 0.000 0.783 56 S N -2.106 113.550 115.700 -0.074 0.000 2.515 56 S HA -0.070 4.399 4.470 -0.003 0.000 0.231 56 S C 1.536 176.130 174.600 -0.011 0.000 0.987 56 S CA 1.508 59.687 58.200 -0.036 0.000 0.936 56 S CB -1.462 61.710 63.200 -0.047 0.000 0.766 56 S HN 0.316 nan 8.310 nan 0.000 0.528 57 T N -2.088 112.467 114.554 0.001 0.000 3.004 57 T HA 0.322 4.670 4.350 -0.003 0.000 0.266 57 T C 1.268 176.001 174.700 0.055 0.000 0.986 57 T CA -0.051 62.062 62.100 0.023 0.000 0.902 57 T CB -0.280 68.598 68.868 0.016 0.000 1.118 57 T HN 0.153 nan 8.240 nan 0.000 0.522 58 L N 2.553 123.828 121.223 0.088 0.000 2.043 58 L HA 0.098 4.436 4.340 -0.003 0.000 0.212 58 L C 2.680 179.598 176.870 0.081 0.000 1.075 58 L CA 2.115 57.023 54.840 0.114 0.000 0.752 58 L CB -1.230 40.939 42.059 0.184 0.000 0.891 58 L HN 0.401 nan 8.230 nan 0.000 0.432 59 A N -0.579 122.283 122.820 0.070 0.000 1.858 59 A HA -0.245 4.073 4.320 -0.003 0.000 0.216 59 A C 2.066 179.703 177.584 0.088 0.000 1.190 59 A CA 1.853 53.931 52.037 0.068 0.000 0.617 59 A CB -0.701 18.323 19.000 0.039 0.000 0.827 59 A HN 0.700 nan 8.150 nan 0.000 0.443 60 Q N -0.142 119.697 119.800 0.066 0.000 2.170 60 Q HA -0.163 4.175 4.340 -0.003 0.000 0.203 60 Q C 1.964 178.043 176.000 0.132 0.000 0.976 60 Q CA 1.374 57.233 55.803 0.094 0.000 0.858 60 Q CB -0.540 28.229 28.738 0.052 0.000 0.907 60 Q HN 0.690 nan 8.270 nan 0.000 0.433 61 R N 0.509 121.065 120.500 0.093 0.000 2.092 61 R HA -0.018 4.320 4.340 -0.003 0.000 0.231 61 R C 2.258 178.604 176.300 0.076 0.000 1.119 61 R CA 1.665 57.812 56.100 0.078 0.000 0.970 61 R CB -0.346 29.990 30.300 0.061 0.000 0.864 61 R HN 0.335 nan 8.270 nan 0.000 0.440 62 T N 1.016 115.619 114.554 0.082 0.000 2.777 62 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 62 T C 1.415 176.164 174.700 0.082 0.000 1.040 62 T CA 1.084 63.215 62.100 0.052 0.000 1.141 62 T CB -0.297 68.590 68.868 0.031 0.000 0.868 62 T HN 0.145 nan 8.240 nan 0.000 0.444 63 F N 1.835 121.781 119.950 -0.008 0.000 2.102 63 F HA -0.043 4.481 4.527 -0.005 0.000 0.298 63 F C 2.379 178.180 175.800 0.000 0.000 1.105 63 F CA 1.370 59.369 58.000 -0.001 0.000 1.239 63 F CB -0.231 38.776 39.000 0.013 0.000 0.991 63 F HN 0.120 nan 8.300 nan 0.000 0.474 64 E N -0.046 120.253 120.200 0.165 0.000 2.118 64 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 64 E C 2.283 178.860 176.600 -0.038 0.000 0.992 64 E CA 1.088 57.520 56.400 0.055 0.000 0.804 64 E CB -0.375 29.380 29.700 0.093 0.000 0.741 64 E HN 0.501 nan 8.360 nan 0.000 0.458 65 A N 0.918 123.723 122.820 -0.026 0.000 1.972 65 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 65 A C 2.287 179.815 177.584 -0.092 0.000 1.169 65 A CA 1.675 53.689 52.037 -0.037 0.000 0.635 65 A CB -0.505 18.484 19.000 -0.019 0.000 0.810 65 A HN 0.329 nan 8.150 nan 0.000 0.446 66 A N -0.337 122.383 122.820 -0.167 0.000 1.872 66 A HA 0.052 4.370 4.320 -0.003 0.000 0.214 66 A C 2.183 179.631 177.584 -0.227 0.000 1.187 66 A CA 1.327 53.232 52.037 -0.220 0.000 0.614 66 A CB -0.656 18.167 19.000 -0.295 0.000 0.826 66 A HN 0.622 nan 8.150 nan 0.000 0.442 67 L N 0.135 121.174 121.223 -0.307 0.000 1.955 67 L HA -0.185 4.153 4.340 -0.003 0.000 0.213 67 L C 2.400 179.205 176.870 -0.109 0.000 1.072 67 L CA 2.220 56.927 54.840 -0.223 0.000 0.755 67 L CB -0.389 41.535 42.059 -0.225 0.000 0.888 67 L HN 0.214 nan 8.230 nan 0.000 0.432 68 V N 0.351 120.216 119.914 -0.081 0.000 2.332 68 V HA -0.325 3.794 4.120 -0.003 0.000 0.248 68 V C 2.099 178.173 176.094 -0.034 0.000 1.055 68 V CA 2.474 64.744 62.300 -0.049 0.000 1.038 68 V CB -1.139 30.666 31.823 -0.030 0.000 0.651 68 V HN 0.543 nan 8.190 nan 0.000 0.450 69 N N -0.260 118.425 118.700 -0.025 0.000 2.309 69 N HA -0.006 4.732 4.740 -0.003 0.000 0.182 69 N C 1.719 177.213 175.510 -0.028 0.000 1.018 69 N CA 0.972 54.029 53.050 0.012 0.000 0.876 69 N CB -0.177 38.332 38.487 0.037 0.000 0.972 69 N HN 0.445 nan 8.380 nan 0.000 0.434 70 I N 0.496 121.031 120.570 -0.059 0.000 2.202 70 I HA -0.212 3.956 4.170 -0.003 0.000 0.242 70 I C 2.299 178.400 176.117 -0.027 0.000 1.091 70 I CA 0.758 62.030 61.300 -0.046 0.000 1.368 70 I CB -0.302 37.687 38.000 -0.018 0.000 1.058 70 I HN 0.159 nan 8.210 nan 0.000 0.410 71 A N 0.705 123.502 122.820 -0.038 0.000 1.940 71 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 71 A C 2.385 179.943 177.584 -0.042 0.000 1.176 71 A CA 1.882 53.890 52.037 -0.048 0.000 0.631 71 A CB -0.753 18.210 19.000 -0.062 0.000 0.814 71 A HN 0.460 nan 8.150 nan 0.000 0.446 72 A N -2.358 120.450 122.820 -0.021 0.000 2.209 72 A HA 0.391 4.709 4.320 -0.003 0.000 0.212 72 A C 1.725 179.373 177.584 0.107 0.000 1.158 72 A CA 1.609 53.660 52.037 0.024 0.000 0.742 72 A CB -0.549 18.497 19.000 0.077 0.000 0.790 72 A HN 1.688 nan 8.150 nan 0.000 0.472 73 G N -1.816 107.012 108.800 0.046 0.000 2.813 73 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.194 73 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.194 73 G C 0.087 174.979 174.900 -0.014 0.000 1.010 73 G CA -0.235 44.892 45.100 0.044 0.000 0.771 73 G HN 0.235 nan 8.290 nan 0.000 0.485 74 L N 2.555 123.736 121.223 -0.070 0.000 2.530 74 L HA 0.321 4.659 4.340 -0.003 0.000 0.273 74 L C -0.342 176.463 176.870 -0.107 0.000 1.141 74 L CA -0.152 54.571 54.840 -0.195 0.000 0.905 74 L CB 0.757 42.598 42.059 -0.364 0.000 1.202 74 L HN 0.145 nan 8.230 nan 0.000 0.473 75 D N 6.442 126.801 120.400 -0.070 0.000 2.428 75 D HA 0.212 4.850 4.640 -0.003 0.000 0.221 75 D C -1.610 174.688 176.300 -0.003 0.000 1.123 75 D CA -2.225 51.772 54.000 -0.005 0.000 0.869 75 D CB 1.633 42.442 40.800 0.016 0.000 1.032 75 D HN 0.155 nan 8.370 nan 0.000 0.506 76 P HA -0.144 nan 4.420 nan 0.000 0.218 76 P C 0.685 177.976 177.300 -0.015 0.000 1.146 76 P CA 0.966 64.044 63.100 -0.036 0.000 0.813 76 P CB 0.346 31.985 31.700 -0.102 0.000 0.778 77 E N -1.236 118.984 120.200 0.034 0.000 2.481 77 E HA -0.048 4.300 4.350 -0.003 0.000 0.195 77 E C 1.601 178.218 176.600 0.029 0.000 1.047 77 E CA 0.652 57.073 56.400 0.034 0.000 0.867 77 E CB 0.061 29.800 29.700 0.065 0.000 0.858 77 E HN 0.376 nan 8.360 nan 0.000 0.513 78 K N 0.384 120.802 120.400 0.030 0.000 2.462 78 K HA 0.058 4.376 4.320 -0.003 0.000 0.201 78 K C 0.966 177.600 176.600 0.057 0.000 1.268 78 K CA 0.241 56.552 56.287 0.041 0.000 0.933 78 K CB 0.948 33.474 32.500 0.043 0.000 1.162 78 K HN 0.023 nan 8.250 nan 0.000 0.527 79 V N -1.605 118.341 119.914 0.053 0.000 3.352 79 V HA 0.554 4.672 4.120 -0.003 0.000 0.299 79 V C -0.520 175.606 176.094 0.052 0.000 1.228 79 V CA -0.642 61.721 62.300 0.105 0.000 1.017 79 V CB 1.569 33.500 31.823 0.181 0.000 1.237 79 V HN -0.089 nan 8.190 nan 0.000 0.472 80 T N 2.849 117.449 114.554 0.078 0.000 2.977 80 T HA 0.608 4.956 4.350 -0.003 0.000 0.346 80 T C -0.818 173.895 174.700 0.021 0.000 1.140 80 T CA 0.099 62.148 62.100 -0.086 0.000 1.040 80 T CB 0.455 69.045 68.868 -0.464 0.000 1.046 80 T HN 0.746 nan 8.240 nan 0.000 0.494 81 L N 5.787 127.018 121.223 0.014 0.000 2.307 81 L HA 0.896 5.234 4.340 -0.003 0.000 0.284 81 L C -1.146 175.752 176.870 0.047 0.000 1.023 81 L CA -0.643 54.177 54.840 -0.033 0.000 0.810 81 L CB 0.424 42.417 42.059 -0.111 0.000 1.231 81 L HN 0.614 nan 8.230 nan 0.000 0.423 82 F N 2.668 122.503 119.950 -0.191 0.000 2.713 82 F HA 0.737 5.262 4.527 -0.003 0.000 0.311 82 F C -1.495 174.187 175.800 -0.197 0.000 1.141 82 F CA -1.305 56.586 58.000 -0.182 0.000 0.939 82 F CB 0.995 39.881 39.000 -0.189 0.000 1.325 82 F HN 0.104 nan 8.300 nan 0.000 0.453 83 V N 2.674 122.513 119.914 -0.124 0.000 2.465 83 V HA 0.159 4.277 4.120 -0.003 0.000 0.279 83 V C 1.154 177.191 176.094 -0.095 0.000 1.045 83 V CA -0.084 62.020 62.300 -0.327 0.000 0.938 83 V CB 1.175 32.536 31.823 -0.771 0.000 0.986 83 V HN 1.043 nan 8.190 nan 0.000 0.467 84 Q N 3.544 123.296 119.800 -0.080 0.000 2.082 84 Q HA -0.261 4.077 4.340 -0.003 0.000 0.211 84 Q C 2.038 178.176 176.000 0.229 0.000 1.002 84 Q CA 2.775 58.648 55.803 0.115 0.000 0.868 84 Q CB -0.082 28.717 28.738 0.102 0.000 0.931 84 Q HN 0.982 nan 8.270 nan 0.000 0.414 85 S N -1.447 114.253 115.700 -0.000 0.000 2.547 85 S HA -0.111 4.357 4.470 -0.003 0.000 0.235 85 S C 1.062 175.805 174.600 0.238 0.000 0.980 85 S CA 0.829 59.019 58.200 -0.017 0.000 0.941 85 S CB -0.462 62.447 63.200 -0.486 0.000 0.763 85 S HN 0.529 nan 8.310 nan 0.000 0.532 86 H N -0.095 119.041 119.070 0.110 0.000 2.551 86 H HA 0.262 4.816 4.556 -0.003 0.000 0.266 86 H C -0.367 175.034 175.328 0.122 0.000 0.977 86 H CA 0.198 56.307 56.048 0.102 0.000 1.163 86 H CB 0.437 30.258 29.762 0.099 0.000 1.381 86 H HN 0.279 nan 8.280 nan 0.000 0.581 87 V N 3.730 123.833 119.914 0.315 0.000 2.276 87 V HA 0.071 4.189 4.120 -0.003 0.000 0.268 87 V C -1.438 174.836 176.094 0.299 0.000 1.032 87 V CA -0.977 61.478 62.300 0.258 0.000 0.810 87 V CB 1.640 33.631 31.823 0.280 0.000 1.060 87 V HN 0.196 nan 8.190 nan 0.000 0.446 88 P HA -0.129 nan 4.420 nan 0.000 0.220 88 P C 1.118 178.447 177.300 0.049 0.000 1.148 88 P CA 1.000 64.179 63.100 0.132 0.000 0.803 88 P CB 0.765 32.524 31.700 0.098 0.000 0.782 89 E N -0.076 120.163 120.200 0.066 0.000 2.187 89 E HA -0.226 4.122 4.350 -0.003 0.000 0.199 89 E C 2.130 178.720 176.600 -0.016 0.000 1.004 89 E CA 1.349 57.758 56.400 0.015 0.000 0.813 89 E CB -1.175 28.532 29.700 0.011 0.000 0.736 89 E HN 0.611 nan 8.360 nan 0.000 0.468 90 H N -0.642 118.413 119.070 -0.024 0.000 2.524 90 H HA 0.036 4.590 4.556 -0.003 0.000 0.282 90 H C 1.498 176.797 175.328 -0.049 0.000 1.016 90 H CA 1.675 57.678 56.048 -0.074 0.000 1.270 90 H CB -0.271 29.456 29.762 -0.058 0.000 1.394 90 H HN 0.265 nan 8.280 nan 0.000 0.568 91 T N -1.537 112.705 114.554 -0.519 0.000 2.985 91 T HA -0.097 4.251 4.350 -0.003 0.000 0.266 91 T C 1.798 176.413 174.700 -0.141 0.000 1.076 91 T CA 0.932 62.814 62.100 -0.363 0.000 1.135 91 T CB -0.008 68.681 68.868 -0.299 0.000 0.890 91 T HN 0.515 nan 8.240 nan 0.000 0.480 92 E N 0.450 120.587 120.200 -0.105 0.000 2.072 92 E HA -0.069 4.279 4.350 -0.003 0.000 0.190 92 E C 2.076 178.649 176.600 -0.045 0.000 0.982 92 E CA 0.715 57.098 56.400 -0.028 0.000 0.803 92 E CB -0.178 29.506 29.700 -0.027 0.000 0.755 92 E HN 0.415 nan 8.360 nan 0.000 0.453 93 L N 0.745 121.874 121.223 -0.157 0.000 2.201 93 L HA -0.086 4.252 4.340 -0.003 0.000 0.212 93 L C 2.325 178.920 176.870 -0.458 0.000 1.105 93 L CA 1.699 56.326 54.840 -0.355 0.000 0.775 93 L CB -0.626 41.164 42.059 -0.449 0.000 0.913 93 L HN 0.053 nan 8.230 nan 0.000 0.440 94 S N -0.960 114.603 115.700 -0.228 0.000 2.382 94 S HA -0.258 4.210 4.470 -0.003 0.000 0.228 94 S C 1.815 176.419 174.600 0.007 0.000 1.027 94 S CA 1.413 59.553 58.200 -0.100 0.000 0.991 94 S CB -0.638 62.539 63.200 -0.037 0.000 0.823 94 S HN 0.741 nan 8.310 nan 0.000 0.469 95 W N 1.679 122.922 121.300 -0.095 0.000 2.381 95 W HA -0.123 4.535 4.660 -0.003 0.000 0.301 95 W C 1.625 178.149 176.519 0.008 0.000 1.205 95 W CA 1.214 58.537 57.345 -0.037 0.000 1.285 95 W CB -0.488 28.944 29.460 -0.046 0.000 1.133 95 W HN 0.145 nan 8.180 nan 0.000 0.521 96 V N 1.382 121.145 119.914 -0.252 0.000 2.287 96 V HA -0.347 3.771 4.120 -0.003 0.000 0.248 96 V C 2.266 178.336 176.094 -0.039 0.000 1.053 96 V CA 2.046 64.192 62.300 -0.258 0.000 1.027 96 V CB -1.235 30.549 31.823 -0.065 0.000 0.646 96 V HN 0.038 nan 8.190 nan 0.000 0.447 97 F N 0.664 120.539 119.950 -0.125 0.000 2.234 97 F HA -0.099 4.426 4.527 -0.003 0.000 0.299 97 F C 2.592 178.298 175.800 -0.157 0.000 1.087 97 F CA 1.327 59.272 58.000 -0.092 0.000 1.340 97 F CB -1.830 37.112 39.000 -0.097 0.000 1.031 97 F HN 0.145 nan 8.300 nan 0.000 0.500 98 T N -0.476 114.046 114.554 -0.053 0.000 2.746 98 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 98 T C 2.149 176.695 174.700 -0.256 0.000 1.039 98 T CA 2.144 64.157 62.100 -0.144 0.000 1.142 98 T CB -0.600 68.180 68.868 -0.145 0.000 0.866 98 T HN 0.432 nan 8.240 nan 0.000 0.444 99 T N 0.879 115.149 114.554 -0.474 0.000 2.929 99 T HA 0.052 4.400 4.350 -0.003 0.000 0.271 99 T C 1.599 176.224 174.700 -0.126 0.000 1.085 99 T CA 0.757 62.637 62.100 -0.367 0.000 1.125 99 T CB -0.493 68.115 68.868 -0.433 0.000 0.874 99 T HN 0.346 nan 8.240 nan 0.000 0.494 100 L N 1.061 122.257 121.223 -0.045 0.000 2.653 100 L HA 0.272 4.610 4.340 -0.003 0.000 0.231 100 L C 0.105 176.957 176.870 -0.030 0.000 1.153 100 L CA -0.111 54.736 54.840 0.011 0.000 0.933 100 L CB -0.105 42.021 42.059 0.112 0.000 1.175 100 L HN 0.170 nan 8.230 nan 0.000 0.473 101 T N 0.866 115.391 114.554 -0.048 0.000 2.772 101 T HA 0.374 4.722 4.350 -0.003 0.000 0.288 101 T C -2.346 172.325 174.700 -0.048 0.000 0.994 101 T CA -1.249 60.818 62.100 -0.054 0.000 0.951 101 T CB 1.634 70.470 68.868 -0.053 0.000 0.933 101 T HN -0.162 nan 8.240 nan 0.000 0.447 102 P HA 0.124 nan 4.420 nan 0.000 0.267 102 P C 0.990 178.267 177.300 -0.038 0.000 1.205 102 P CA -0.573 62.505 63.100 -0.036 0.000 0.765 102 P CB 0.563 32.242 31.700 -0.034 0.000 0.828 103 L N 4.742 125.945 121.223 -0.034 0.000 2.021 103 L HA -0.180 4.159 4.340 -0.003 0.000 0.215 103 L C 2.183 179.026 176.870 -0.045 0.000 1.074 103 L CA 2.695 57.509 54.840 -0.043 0.000 0.760 103 L CB -1.586 40.455 42.059 -0.029 0.000 0.889 103 L HN 0.561 nan 8.230 nan 0.000 0.433 104 G N -1.425 107.360 108.800 -0.024 0.000 2.485 104 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.221 104 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.221 104 G C 1.283 176.175 174.900 -0.013 0.000 1.115 104 G CA 0.920 46.013 45.100 -0.011 0.000 0.751 104 G HN 0.463 nan 8.290 nan 0.000 0.567 105 D N 0.023 120.408 120.400 -0.025 0.000 2.219 105 D HA 0.003 4.641 4.640 -0.003 0.000 0.205 105 D C 2.542 178.828 176.300 -0.024 0.000 0.970 105 D CA 0.372 54.359 54.000 -0.022 0.000 0.851 105 D CB 0.057 40.837 40.800 -0.033 0.000 0.943 105 D HN 0.337 nan 8.370 nan 0.000 0.488 106 L N 0.303 121.491 121.223 -0.058 0.000 2.168 106 L HA -0.039 4.300 4.340 -0.003 0.000 0.203 106 L C 2.487 179.266 176.870 -0.152 0.000 1.078 106 L CA 1.201 55.976 54.840 -0.107 0.000 0.780 106 L CB -0.485 41.477 42.059 -0.162 0.000 0.939 106 L HN 0.055 nan 8.230 nan 0.000 0.451 107 T N -2.716 111.762 114.554 -0.127 0.000 2.995 107 T HA -0.118 4.230 4.350 -0.003 0.000 0.269 107 T C 1.826 176.668 174.700 0.236 0.000 1.091 107 T CA 0.667 62.769 62.100 0.003 0.000 1.128 107 T CB -0.182 68.722 68.868 0.059 0.000 0.891 107 T HN 0.283 nan 8.240 nan 0.000 0.492 108 R N -0.043 120.533 120.500 0.128 0.000 2.254 108 R HA 0.294 4.632 4.340 -0.003 0.000 0.195 108 R C 0.480 176.862 176.300 0.136 0.000 0.957 108 R CA -0.122 56.053 56.100 0.125 0.000 1.024 108 R CB -0.122 30.219 30.300 0.068 0.000 0.952 108 R HN 0.348 nan 8.270 nan 0.000 0.484 109 M N 1.860 121.547 119.600 0.146 0.000 2.255 109 M HA -0.091 4.387 4.480 -0.003 0.000 0.356 109 M C 1.723 178.126 176.300 0.172 0.000 1.338 109 M CA 0.917 56.304 55.300 0.147 0.000 0.962 109 M CB 0.277 32.971 32.600 0.156 0.000 1.877 109 M HN 0.215 nan 8.290 nan 0.000 0.463 110 T N 0.413 115.041 114.554 0.124 0.000 2.746 110 T HA -0.202 4.147 4.350 -0.003 0.000 0.267 110 T C 1.385 176.152 174.700 0.111 0.000 1.039 110 T CA 1.479 63.640 62.100 0.102 0.000 1.142 110 T CB -0.130 68.784 68.868 0.077 0.000 0.866 110 T HN 0.708 nan 8.240 nan 0.000 0.444 111 Q N -0.429 119.455 119.800 0.139 0.000 2.226 111 Q HA 0.025 4.363 4.340 -0.003 0.000 0.204 111 Q C 1.903 178.003 176.000 0.167 0.000 0.975 111 Q CA 1.332 57.220 55.803 0.141 0.000 0.866 111 Q CB -0.296 28.535 28.738 0.155 0.000 0.915 111 Q HN 0.667 nan 8.270 nan 0.000 0.440 112 F N 1.421 121.416 119.950 0.074 0.000 2.098 112 F HA -0.087 4.438 4.527 -0.003 0.000 0.294 112 F C 1.805 177.639 175.800 0.058 0.000 1.107 112 F CA 1.277 59.320 58.000 0.072 0.000 1.234 112 F CB -0.015 39.028 39.000 0.070 0.000 1.002 112 F HN -0.202 nan 8.300 nan 0.000 0.472 113 K N 0.298 120.621 120.400 -0.129 0.000 2.020 113 K HA -0.222 4.096 4.320 -0.003 0.000 0.212 113 K C 1.812 178.290 176.600 -0.205 0.000 1.050 113 K CA 2.017 58.170 56.287 -0.224 0.000 0.929 113 K CB -0.534 31.949 32.500 -0.027 0.000 0.714 113 K HN 0.274 nan 8.250 nan 0.000 0.443 114 D N 0.624 120.972 120.400 -0.087 0.000 2.123 114 D HA -0.148 4.490 4.640 -0.003 0.000 0.196 114 D C 1.786 178.044 176.300 -0.070 0.000 0.992 114 D CA 1.384 55.351 54.000 -0.055 0.000 0.833 114 D CB -0.027 40.772 40.800 -0.002 0.000 0.954 114 D HN 0.248 nan 8.370 nan 0.000 0.455 115 K N 0.461 120.817 120.400 -0.074 0.000 2.116 115 K HA 0.110 4.428 4.320 -0.003 0.000 0.203 115 K C 1.538 178.074 176.600 -0.107 0.000 1.052 115 K CA 0.735 56.995 56.287 -0.046 0.000 0.952 115 K CB 0.141 32.657 32.500 0.027 0.000 0.729 115 K HN -0.044 nan 8.250 nan 0.000 0.446 116 A N 0.912 123.558 122.820 -0.289 0.000 2.543 116 A HA 0.065 4.383 4.320 -0.003 0.000 0.258 116 A C 1.355 178.785 177.584 -0.257 0.000 1.391 116 A CA 0.415 52.243 52.037 -0.349 0.000 1.066 116 A CB -0.267 18.221 19.000 -0.853 0.000 0.972 116 A HN 0.158 nan 8.150 nan 0.000 0.560 117 S N -0.843 114.764 115.700 -0.155 0.000 2.769 117 S HA 0.123 4.591 4.470 -0.003 0.000 0.258 117 S C 1.049 175.615 174.600 -0.057 0.000 1.080 117 S CA 0.034 58.172 58.200 -0.104 0.000 0.943 117 S CB 0.083 63.227 63.200 -0.093 0.000 0.893 117 S HN 0.550 nan 8.310 nan 0.000 0.490 118 K N 1.860 122.235 120.400 -0.042 0.000 2.827 118 K HA 0.338 4.656 4.320 -0.003 0.000 0.222 118 K C -0.526 176.076 176.600 0.004 0.000 1.114 118 K CA 0.021 56.300 56.287 -0.012 0.000 1.206 118 K CB 0.431 32.931 32.500 -0.000 0.000 1.035 118 K HN 0.364 nan 8.250 nan 0.000 0.464 119 Q N 0.210 120.005 119.800 -0.008 0.000 2.315 119 Q HA 0.091 4.430 4.340 -0.003 0.000 0.273 119 Q C -0.315 175.677 176.000 -0.013 0.000 1.053 119 Q CA -0.390 55.421 55.803 0.014 0.000 0.817 119 Q CB 2.093 30.853 28.738 0.037 0.000 1.326 119 Q HN -0.039 nan 8.270 nan 0.000 0.423 120 E N 0.700 120.900 120.200 0.001 0.000 2.502 120 E HA 0.056 4.405 4.350 -0.003 0.000 0.194 120 E C -0.609 175.942 176.600 -0.081 0.000 1.062 120 E CA 0.705 57.090 56.400 -0.025 0.000 0.867 120 E CB 0.610 30.310 29.700 0.000 0.000 0.888 120 E HN 0.453 nan 8.360 nan 0.000 0.510 121 T N -0.163 114.315 114.554 -0.128 0.000 3.143 121 T HA 0.296 4.644 4.350 -0.003 0.000 0.312 121 T C -1.235 173.208 174.700 -0.428 0.000 0.986 121 T CA -0.622 61.263 62.100 -0.359 0.000 1.024 121 T CB 1.624 70.129 68.868 -0.604 0.000 1.030 121 T HN -0.238 nan 8.240 nan 0.000 0.448 122 V N 4.101 123.822 119.914 -0.322 0.000 2.356 122 V HA 0.254 4.372 4.120 -0.003 0.000 0.258 122 V C -0.349 175.646 176.094 -0.166 0.000 1.065 122 V CA -0.759 61.462 62.300 -0.131 0.000 0.935 122 V CB -0.480 31.353 31.823 0.018 0.000 1.061 122 V HN 0.775 nan 8.190 nan 0.000 0.484 123 W N 2.827 124.197 121.300 0.117 0.000 2.261 123 W HA 0.282 4.940 4.660 -0.002 0.000 0.323 123 W C 1.662 178.258 176.519 0.127 0.000 1.243 123 W CA -0.267 57.141 57.345 0.104 0.000 1.210 123 W CB 0.516 30.028 29.460 0.086 0.000 1.149 123 W HN 0.496 nan 8.180 nan 0.000 0.562 124 S N 2.000 117.885 115.700 0.308 0.000 2.419 124 S HA -0.177 4.291 4.470 -0.003 0.000 0.235 124 S C 2.062 176.778 174.600 0.194 0.000 1.019 124 S CA 1.513 59.832 58.200 0.199 0.000 0.982 124 S CB -0.519 62.771 63.200 0.150 0.000 0.789 124 S HN 0.846 nan 8.310 nan 0.000 0.490 125 G N 1.517 110.456 108.800 0.233 0.000 2.432 125 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.219 125 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.219 125 G C 1.278 176.315 174.900 0.228 0.000 1.135 125 G CA 0.491 45.708 45.100 0.195 0.000 0.767 125 G HN 0.455 nan 8.290 nan 0.000 0.550 126 L N -0.555 120.832 121.223 0.273 0.000 2.056 126 L HA -0.002 4.336 4.340 -0.003 0.000 0.207 126 L C 2.657 179.710 176.870 0.307 0.000 1.078 126 L CA 0.586 55.618 54.840 0.320 0.000 0.749 126 L CB -0.364 41.932 42.059 0.395 0.000 0.901 126 L HN 0.247 nan 8.230 nan 0.000 0.433 127 L N -0.776 120.538 121.223 0.152 0.000 2.044 127 L HA -0.140 4.198 4.340 -0.003 0.000 0.205 127 L C 2.294 179.122 176.870 -0.071 0.000 1.075 127 L CA 1.747 56.459 54.840 -0.213 0.000 0.747 127 L CB -0.264 41.555 42.059 -0.400 0.000 0.903 127 L HN 0.161 nan 8.230 nan 0.000 0.435 128 M N -1.797 117.822 119.600 0.031 0.000 2.558 128 M HA -0.084 4.394 4.480 -0.003 0.000 0.255 128 M C 2.003 178.366 176.300 0.105 0.000 1.113 128 M CA 0.677 56.009 55.300 0.054 0.000 1.097 128 M CB -1.426 31.217 32.600 0.071 0.000 1.426 128 M HN 0.330 nan 8.290 nan 0.000 0.488 129 Y N 2.651 122.972 120.300 0.034 0.000 2.102 129 Y HA -0.182 4.366 4.550 -0.003 0.000 0.280 129 Y C -0.774 175.122 175.900 -0.007 0.000 1.178 129 Y CA 2.112 60.225 58.100 0.022 0.000 1.146 129 Y CB -1.795 36.679 38.460 0.024 0.000 0.968 129 Y HN 0.181 nan 8.280 nan 0.000 0.504 130 P HA -0.191 nan 4.420 nan 0.000 0.218 130 P C 1.861 179.086 177.300 -0.125 0.000 1.146 130 P CA 1.951 64.961 63.100 -0.151 0.000 0.813 130 P CB -0.059 31.638 31.700 -0.005 0.000 0.778 131 V N -0.803 119.071 119.914 -0.067 0.000 2.453 131 V HA -0.170 3.948 4.120 -0.003 0.000 0.247 131 V C 2.281 178.377 176.094 0.004 0.000 1.048 131 V CA 1.269 63.567 62.300 -0.003 0.000 1.049 131 V CB -1.101 30.739 31.823 0.029 0.000 0.672 131 V HN 0.069 nan 8.190 nan 0.000 0.457 132 L N 0.046 121.226 121.223 -0.072 0.000 2.093 132 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 132 L C 2.407 179.220 176.870 -0.095 0.000 1.085 132 L CA 1.871 56.690 54.840 -0.035 0.000 0.755 132 L CB -0.616 41.430 42.059 -0.021 0.000 0.904 132 L HN 0.343 nan 8.230 nan 0.000 0.435 133 Q N -0.785 118.819 119.800 -0.327 0.000 2.079 133 Q HA -0.126 4.212 4.340 -0.003 0.000 0.200 133 Q C 2.291 178.261 176.000 -0.050 0.000 0.974 133 Q CA 1.454 57.093 55.803 -0.274 0.000 0.840 133 Q CB -0.366 28.111 28.738 -0.435 0.000 0.898 133 Q HN 0.671 nan 8.270 nan 0.000 0.430 134 A N 1.249 124.065 122.820 -0.007 0.000 1.940 134 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 134 A C 2.289 179.950 177.584 0.128 0.000 1.176 134 A CA 1.664 53.719 52.037 0.029 0.000 0.631 134 A CB -0.725 18.259 19.000 -0.028 0.000 0.814 134 A HN 0.400 nan 8.150 nan 0.000 0.446 135 A N -0.435 122.489 122.820 0.173 0.000 1.898 135 A HA -0.155 4.164 4.320 -0.003 0.000 0.216 135 A C 1.883 179.457 177.584 -0.017 0.000 1.181 135 A CA 1.905 53.976 52.037 0.057 0.000 0.620 135 A CB -0.572 18.428 19.000 -0.000 0.000 0.819 135 A HN 0.431 nan 8.150 nan 0.000 0.442 136 D N -0.002 120.387 120.400 -0.018 0.000 2.117 136 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 136 D C 1.845 178.169 176.300 0.040 0.000 0.987 136 D CA 1.164 55.102 54.000 -0.104 0.000 0.829 136 D CB -0.190 40.532 40.800 -0.131 0.000 0.961 136 D HN 0.504 nan 8.370 nan 0.000 0.460 137 I N 0.005 120.594 120.570 0.031 0.000 2.163 137 I HA -0.212 3.956 4.170 -0.003 0.000 0.240 137 I C 2.291 178.409 176.117 0.003 0.000 1.081 137 I CA 0.667 61.993 61.300 0.044 0.000 1.353 137 I CB -0.151 37.849 38.000 -0.001 0.000 1.054 137 I HN 0.005 nan 8.210 nan 0.000 0.407 138 L N 0.232 121.415 121.223 -0.067 0.000 2.291 138 L HA -0.117 4.222 4.340 -0.003 0.000 0.214 138 L C 2.440 179.275 176.870 -0.058 0.000 1.120 138 L CA 0.826 55.579 54.840 -0.146 0.000 0.799 138 L CB -0.225 41.523 42.059 -0.519 0.000 0.925 138 L HN 0.287 nan 8.230 nan 0.000 0.446 139 I N -0.985 119.474 120.570 -0.184 0.000 2.614 139 I HA -0.286 3.882 4.170 -0.003 0.000 0.258 139 I C 1.349 177.246 176.117 -0.368 0.000 1.189 139 I CA 1.282 62.414 61.300 -0.280 0.000 1.462 139 I CB 0.180 37.906 38.000 -0.456 0.000 1.092 139 I HN 0.229 nan 8.210 nan 0.000 0.442 140 Y N 0.125 120.444 120.300 0.032 0.000 2.485 140 Y HA 0.161 4.709 4.550 -0.003 0.000 0.260 140 Y C 0.880 176.709 175.900 -0.119 0.000 1.173 140 Y CA -0.531 57.533 58.100 -0.059 0.000 1.252 140 Y CB 0.244 38.647 38.460 -0.095 0.000 1.123 140 Y HN -0.063 nan 8.280 nan 0.000 0.524 141 K N 0.325 120.767 120.400 0.070 0.000 3.035 141 K HA -0.223 4.096 4.320 -0.003 0.000 0.262 141 K C 0.033 176.634 176.600 0.001 0.000 1.024 141 K CA 0.546 56.880 56.287 0.078 0.000 0.748 141 K CB -1.404 31.119 32.500 0.040 0.000 1.247 141 K HN 0.396 nan 8.250 nan 0.000 0.482 142 A N 0.875 123.685 122.820 -0.016 0.000 2.477 142 A HA 0.258 4.576 4.320 -0.003 0.000 0.246 142 A C 0.972 178.530 177.584 -0.045 0.000 1.078 142 A CA 0.391 52.387 52.037 -0.068 0.000 0.770 142 A CB 0.197 19.160 19.000 -0.061 0.000 1.011 142 A HN 0.439 nan 8.150 nan 0.000 0.494 143 D N -0.108 120.258 120.400 -0.056 0.000 2.417 143 D HA 0.164 4.802 4.640 -0.003 0.000 0.207 143 D C 0.083 176.356 176.300 -0.044 0.000 1.075 143 D CA 0.483 54.459 54.000 -0.039 0.000 0.851 143 D CB 0.405 41.186 40.800 -0.031 0.000 0.976 143 D HN 0.300 nan 8.370 nan 0.000 0.505 144 T N -0.076 114.445 114.554 -0.054 0.000 2.916 144 T HA 0.570 4.918 4.350 -0.003 0.000 0.298 144 T C -1.253 173.414 174.700 -0.054 0.000 1.031 144 T CA -0.685 61.386 62.100 -0.047 0.000 0.993 144 T CB 2.520 71.367 68.868 -0.035 0.000 1.045 144 T HN -0.150 nan 8.240 nan 0.000 0.454 145 V N 5.112 125.000 119.914 -0.043 0.000 2.524 145 V HA 0.436 4.554 4.120 -0.003 0.000 0.297 145 V C -2.431 173.668 176.094 0.009 0.000 1.035 145 V CA -2.010 60.270 62.300 -0.033 0.000 0.867 145 V CB 2.065 33.861 31.823 -0.046 0.000 1.004 145 V HN 0.681 nan 8.190 nan 0.000 0.426 146 P HA 0.365 nan 4.420 nan 0.000 0.282 146 P C -0.759 176.633 177.300 0.153 0.000 1.262 146 P CA 0.076 63.252 63.100 0.127 0.000 0.773 146 P CB 1.688 33.535 31.700 0.244 0.000 0.879 147 V N 0.537 120.515 119.914 0.107 0.000 3.159 147 V HA 0.899 5.017 4.120 -0.003 0.000 0.308 147 V C 0.079 176.225 176.094 0.086 0.000 1.190 147 V CA -1.043 61.329 62.300 0.120 0.000 1.037 147 V CB 1.572 33.451 31.823 0.093 0.000 1.060 147 V HN 0.594 nan 8.190 nan 0.000 0.437 148 G N -0.006 108.851 108.800 0.095 0.000 2.528 148 G HA2 0.454 4.412 3.960 -0.003 0.000 0.289 148 G HA3 0.454 4.412 3.960 -0.003 0.000 0.289 148 G C 0.388 175.324 174.900 0.059 0.000 1.192 148 G CA -0.200 44.939 45.100 0.065 0.000 0.921 148 G HN 0.857 nan 8.290 nan 0.000 0.512 149 E N 0.492 120.718 120.200 0.043 0.000 2.147 149 E HA -0.182 4.166 4.350 -0.003 0.000 0.199 149 E C 1.463 178.093 176.600 0.050 0.000 1.005 149 E CA 1.640 58.063 56.400 0.038 0.000 0.810 149 E CB 0.051 29.770 29.700 0.031 0.000 0.736 149 E HN 0.703 nan 8.360 nan 0.000 0.460 150 D N -0.418 120.021 120.400 0.064 0.000 2.358 150 D HA -0.036 4.602 4.640 -0.003 0.000 0.224 150 D C 0.642 177.006 176.300 0.106 0.000 1.123 150 D CA 0.120 54.166 54.000 0.076 0.000 0.833 150 D CB 0.145 40.988 40.800 0.072 0.000 0.946 150 D HN 0.002 nan 8.370 nan 0.000 0.505 151 Q N 0.409 120.284 119.800 0.126 0.000 2.055 151 Q HA 0.106 4.444 4.340 -0.003 0.000 0.226 151 Q C 1.542 177.656 176.000 0.190 0.000 0.805 151 Q CA 0.046 55.976 55.803 0.212 0.000 1.072 151 Q CB 1.467 30.356 28.738 0.251 0.000 1.219 151 Q HN 0.310 nan 8.270 nan 0.000 0.451 152 V N -2.888 117.072 119.914 0.077 0.000 3.406 152 V HA -0.026 4.092 4.120 -0.003 0.000 0.263 152 V C 1.883 177.955 176.094 -0.037 0.000 1.172 152 V CA 1.074 63.361 62.300 -0.022 0.000 1.140 152 V CB 0.008 31.824 31.823 -0.011 0.000 0.784 152 V HN 0.174 nan 8.190 nan 0.000 0.467 153 Q N 0.727 120.557 119.800 0.049 0.000 2.119 153 Q HA -0.218 4.120 4.340 -0.003 0.000 0.201 153 Q C 2.298 178.329 176.000 0.052 0.000 0.972 153 Q CA 1.952 57.785 55.803 0.050 0.000 0.847 153 Q CB -0.247 28.542 28.738 0.085 0.000 0.903 153 Q HN 1.023 nan 8.270 nan 0.000 0.433 154 H N -1.138 117.932 119.070 -0.001 0.000 2.495 154 H HA -0.056 4.498 4.556 -0.003 0.000 0.287 154 H C 1.585 176.884 175.328 -0.047 0.000 1.033 154 H CA 0.798 56.830 56.048 -0.028 0.000 1.307 154 H CB -0.037 29.703 29.762 -0.038 0.000 1.401 154 H HN 0.234 nan 8.280 nan 0.000 0.555 155 I N 1.708 122.025 120.570 -0.421 0.000 2.439 155 I HA -0.145 4.023 4.170 -0.003 0.000 0.251 155 I C 2.740 178.759 176.117 -0.163 0.000 1.139 155 I CA 1.215 62.322 61.300 -0.322 0.000 1.438 155 I CB -0.445 37.371 38.000 -0.307 0.000 1.085 155 I HN 0.245 nan 8.210 nan 0.000 0.427 156 E N 1.027 121.158 120.200 -0.115 0.000 2.077 156 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 156 E C 2.118 178.670 176.600 -0.079 0.000 0.989 156 E CA 1.406 57.760 56.400 -0.077 0.000 0.800 156 E CB -0.449 29.223 29.700 -0.048 0.000 0.746 156 E HN 0.335 nan 8.360 nan 0.000 0.452 157 L N 0.424 121.607 121.223 -0.068 0.000 2.017 157 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 157 L C 2.238 179.031 176.870 -0.128 0.000 1.073 157 L CA 2.478 57.272 54.840 -0.076 0.000 0.745 157 L CB -1.070 40.965 42.059 -0.040 0.000 0.894 157 L HN 0.180 nan 8.230 nan 0.000 0.432 158 T N -0.220 114.254 114.554 -0.133 0.000 2.737 158 T HA -0.206 4.142 4.350 -0.003 0.000 0.269 158 T C 2.000 176.576 174.700 -0.206 0.000 1.040 158 T CA 1.683 63.670 62.100 -0.189 0.000 1.142 158 T CB -0.255 68.523 68.868 -0.150 0.000 0.861 158 T HN 0.372 nan 8.240 nan 0.000 0.456 159 R N 0.759 121.172 120.500 -0.145 0.000 2.075 159 R HA -0.040 4.298 4.340 -0.003 0.000 0.232 159 R C 2.542 178.776 176.300 -0.111 0.000 1.126 159 R CA 1.265 57.298 56.100 -0.113 0.000 0.963 159 R CB -0.208 30.043 30.300 -0.082 0.000 0.858 159 R HN 0.559 nan 8.270 nan 0.000 0.435 160 E N 0.565 120.697 120.200 -0.114 0.000 2.077 160 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 160 E C 2.024 178.547 176.600 -0.129 0.000 0.989 160 E CA 1.085 57.424 56.400 -0.103 0.000 0.800 160 E CB -0.090 29.555 29.700 -0.091 0.000 0.746 160 E HN 0.332 nan 8.360 nan 0.000 0.452 161 I N 1.022 121.462 120.570 -0.217 0.000 2.252 161 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 161 I C 2.570 178.527 176.117 -0.266 0.000 1.102 161 I CA 0.766 61.871 61.300 -0.325 0.000 1.385 161 I CB -0.332 37.271 38.000 -0.662 0.000 1.064 161 I HN 0.079 nan 8.210 nan 0.000 0.414 162 A N 1.091 123.751 122.820 -0.267 0.000 1.883 162 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 162 A C 2.428 180.070 177.584 0.095 0.000 1.186 162 A CA 1.644 53.634 52.037 -0.079 0.000 0.624 162 A CB -0.617 18.343 19.000 -0.066 0.000 0.822 162 A HN 0.302 nan 8.150 nan 0.000 0.444 163 R N -1.194 119.322 120.500 0.025 0.000 2.070 163 R HA -0.151 4.187 4.340 -0.003 0.000 0.233 163 R C 2.554 178.905 176.300 0.085 0.000 1.137 163 R CA 1.708 57.839 56.100 0.051 0.000 0.945 163 R CB -0.342 29.954 30.300 -0.007 0.000 0.845 163 R HN 0.590 nan 8.270 nan 0.000 0.430 164 R N 0.262 120.786 120.500 0.040 0.000 2.091 164 R HA -0.183 4.155 4.340 -0.003 0.000 0.238 164 R C 2.033 178.395 176.300 0.104 0.000 1.136 164 R CA 1.688 57.811 56.100 0.038 0.000 0.959 164 R CB -0.478 29.816 30.300 -0.011 0.000 0.856 164 R HN 0.189 nan 8.270 nan 0.000 0.437 165 F N 1.285 121.279 119.950 0.073 0.000 2.075 165 F HA -0.207 4.318 4.527 -0.003 0.000 0.297 165 F C 1.860 177.786 175.800 0.211 0.000 1.113 165 F CA 1.766 59.921 58.000 0.258 0.000 1.218 165 F CB -0.275 38.985 39.000 0.433 0.000 0.984 165 F HN 0.111 nan 8.300 nan 0.000 0.472 166 N N -0.207 118.813 118.700 0.534 0.000 2.061 166 N HA -0.284 4.455 4.740 -0.003 0.000 0.193 166 N C 2.033 177.615 175.510 0.120 0.000 1.030 166 N CA 1.719 54.971 53.050 0.337 0.000 0.856 166 N CB -1.148 37.485 38.487 0.243 0.000 1.023 166 N HN 0.511 nan 8.380 nan 0.000 0.424 167 H N 0.242 119.305 119.070 -0.012 0.000 2.321 167 H HA -0.054 4.500 4.556 -0.003 0.000 0.300 167 H C 1.562 176.750 175.328 -0.233 0.000 1.087 167 H CA 1.087 57.075 56.048 -0.101 0.000 1.319 167 H CB 0.071 29.774 29.762 -0.097 0.000 1.379 167 H HN 0.026 nan 8.280 nan 0.000 0.501 168 L N -0.078 120.837 121.223 -0.512 0.000 2.131 168 L HA -0.050 4.288 4.340 -0.003 0.000 0.206 168 L C 1.655 177.916 176.870 -1.016 0.000 1.087 168 L CA 1.355 55.630 54.840 -0.941 0.000 0.767 168 L CB -0.749 40.457 42.059 -1.421 0.000 0.917 168 L HN 0.256 nan 8.230 nan 0.000 0.441 169 F N -1.311 118.457 119.950 -0.303 0.000 2.746 169 F HA 0.558 5.083 4.527 -0.003 0.000 0.320 169 F C 1.073 176.797 175.800 -0.126 0.000 1.097 169 F CA 0.112 57.940 58.000 -0.285 0.000 1.195 169 F CB 0.350 39.008 39.000 -0.570 0.000 1.056 169 F HN 0.020 nan 8.300 nan 0.000 0.562 170 G N 1.139 109.961 108.800 0.037 0.000 2.674 170 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.686 170 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.686 170 G C -0.762 174.221 174.900 0.137 0.000 1.195 170 G CA -1.272 43.867 45.100 0.064 0.000 0.776 170 G HN -0.003 nan 8.290 nan 0.000 0.654 171 E N 0.576 120.826 120.200 0.085 0.000 2.729 171 E HA 0.159 4.507 4.350 -0.003 0.000 0.246 171 E C 1.004 177.625 176.600 0.034 0.000 0.984 171 E CA 1.474 57.920 56.400 0.076 0.000 0.951 171 E CB 0.491 30.214 29.700 0.037 0.000 0.914 171 E HN 0.583 nan 8.360 nan 0.000 0.509 172 T N 2.763 117.311 114.554 -0.010 0.000 3.340 172 T HA 0.129 4.477 4.350 -0.003 0.000 0.272 172 T C 0.037 174.460 174.700 -0.462 0.000 0.965 172 T CA -0.103 61.815 62.100 -0.303 0.000 1.040 172 T CB 0.214 68.782 68.868 -0.499 0.000 1.183 172 T HN 0.260 nan 8.240 nan 0.000 0.478 173 F N 2.880 122.824 119.950 -0.011 0.000 2.492 173 F HA 0.599 5.124 4.527 -0.003 0.000 0.327 173 F C -2.281 173.502 175.800 -0.027 0.000 1.079 173 F CA -2.461 55.510 58.000 -0.049 0.000 0.967 173 F CB 1.206 40.146 39.000 -0.100 0.000 1.169 173 F HN -0.109 nan 8.300 nan 0.000 0.472 174 P HA 0.191 nan 4.420 nan 0.000 0.278 174 P C -1.383 175.948 177.300 0.052 0.000 1.266 174 P CA -0.553 62.594 63.100 0.077 0.000 0.807 174 P CB 1.038 32.764 31.700 0.044 0.000 1.094 175 E N 1.302 121.511 120.200 0.015 0.000 2.035 175 E HA 0.306 4.654 4.350 -0.003 0.000 0.271 175 E C -2.140 174.441 176.600 -0.031 0.000 0.953 175 E CA -1.844 54.546 56.400 -0.016 0.000 0.777 175 E CB 0.224 29.914 29.700 -0.017 0.000 1.104 175 E HN 0.317 nan 8.360 nan 0.000 0.408 176 P HA -0.053 nan 4.420 nan 0.000 0.266 176 P C -0.579 176.683 177.300 -0.062 0.000 1.195 176 P CA 0.122 63.187 63.100 -0.057 0.000 0.768 176 P CB 0.590 32.244 31.700 -0.077 0.000 0.838 177 Q N 1.041 120.808 119.800 -0.054 0.000 2.309 177 Q HA 0.610 4.948 4.340 -0.003 0.000 0.264 177 Q C -0.474 175.493 176.000 -0.054 0.000 1.008 177 Q CA -0.787 54.986 55.803 -0.050 0.000 0.853 177 Q CB 2.300 31.018 28.738 -0.034 0.000 1.314 177 Q HN 0.476 nan 8.270 nan 0.000 0.448 178 A N 2.998 125.783 122.820 -0.058 0.000 2.401 178 A HA 0.413 4.731 4.320 -0.003 0.000 0.259 178 A C -0.531 177.040 177.584 -0.023 0.000 1.103 178 A CA -0.310 51.696 52.037 -0.052 0.000 0.789 178 A CB 0.254 19.218 19.000 -0.060 0.000 1.035 178 A HN 0.695 nan 8.150 nan 0.000 0.491 179 L N 4.063 125.283 121.223 -0.005 0.000 2.280 179 L HA 0.454 4.792 4.340 -0.003 0.000 0.287 179 L C -0.810 176.073 176.870 0.022 0.000 1.023 179 L CA -0.430 54.417 54.840 0.011 0.000 0.819 179 L CB 0.793 42.867 42.059 0.026 0.000 1.212 179 L HN 0.688 nan 8.230 nan 0.000 0.420 180 L N 4.064 125.294 121.223 0.012 0.000 2.400 180 L HA 0.401 4.739 4.340 -0.003 0.000 0.264 180 L C 0.347 177.219 176.870 0.003 0.000 1.061 180 L CA -0.478 54.368 54.840 0.011 0.000 0.799 180 L CB 1.224 43.287 42.059 0.005 0.000 1.240 180 L HN 0.593 nan 8.230 nan 0.000 0.461 181 N N 0.100 118.796 118.700 -0.008 0.000 2.886 181 N HA 0.240 4.978 4.740 -0.003 0.000 0.285 181 N C -2.029 173.464 175.510 -0.027 0.000 1.706 181 N CA -1.208 51.827 53.050 -0.026 0.000 0.904 181 N CB 0.946 39.401 38.487 -0.052 0.000 1.224 181 N HN 0.379 nan 8.380 nan 0.000 0.488 182 P HA -0.144 nan 4.420 nan 0.000 0.218 182 P C 1.006 178.296 177.300 -0.017 0.000 1.149 182 P CA 0.955 64.048 63.100 -0.012 0.000 0.817 182 P CB 0.374 32.071 31.700 -0.006 0.000 0.785 183 E N 0.133 120.319 120.200 -0.024 0.000 2.150 183 E HA -0.016 4.332 4.350 -0.003 0.000 0.193 183 E C 0.719 177.292 176.600 -0.045 0.000 0.985 183 E CA 0.304 56.687 56.400 -0.028 0.000 0.814 183 E CB -0.582 29.100 29.700 -0.030 0.000 0.752 183 E HN 0.117 nan 8.360 nan 0.000 0.466 184 A N 1.809 124.589 122.820 -0.066 0.000 2.425 184 A HA 0.263 4.581 4.320 -0.003 0.000 0.242 184 A C -2.046 175.488 177.584 -0.084 0.000 1.077 184 A CA -0.862 51.112 52.037 -0.104 0.000 0.781 184 A CB -0.248 18.672 19.000 -0.134 0.000 1.020 184 A HN 0.246 nan 8.150 nan 0.000 0.494 185 P HA 0.215 nan 4.420 nan 0.000 0.277 185 P C -0.813 176.458 177.300 -0.050 0.000 1.240 185 P CA -0.591 62.471 63.100 -0.064 0.000 0.798 185 P CB 0.713 32.319 31.700 -0.156 0.000 0.979 186 R N 2.609 123.133 120.500 0.041 0.000 2.391 186 R HA 0.248 4.586 4.340 -0.003 0.000 0.310 186 R C -0.968 175.404 176.300 0.119 0.000 1.174 186 R CA -0.615 55.517 56.100 0.054 0.000 1.118 186 R CB -0.701 29.634 30.300 0.059 0.000 1.134 186 R HN 0.242 nan 8.270 nan 0.000 0.524 187 V N 7.814 127.784 119.914 0.093 0.000 2.446 187 V HA 0.135 4.253 4.120 -0.003 0.000 0.276 187 V C -1.600 174.621 176.094 0.213 0.000 1.030 187 V CA -1.001 61.421 62.300 0.203 0.000 1.033 187 V CB 0.810 32.691 31.823 0.097 0.000 0.993 187 V HN 0.594 nan 8.190 nan 0.000 0.477 188 P HA 0.228 nan 4.420 nan 0.000 0.278 188 P C 0.315 177.761 177.300 0.244 0.000 1.238 188 P CA 0.032 63.248 63.100 0.193 0.000 0.794 188 P CB 1.240 33.020 31.700 0.135 0.000 0.955 189 G N 1.919 110.801 108.800 0.136 0.000 2.683 189 G HA2 0.165 4.123 3.960 -0.003 0.000 0.260 189 G HA3 0.165 4.123 3.960 -0.003 0.000 0.260 189 G C 1.192 176.198 174.900 0.178 0.000 1.238 189 G CA -0.766 44.412 45.100 0.129 0.000 0.934 189 G HN 0.644 nan 8.290 nan 0.000 0.534 190 I N -2.720 117.950 120.570 0.168 0.000 3.369 190 I HA 0.140 4.308 4.170 -0.003 0.000 0.288 190 I C -0.741 175.409 176.117 0.054 0.000 1.321 190 I CA 0.501 61.894 61.300 0.155 0.000 1.358 190 I CB -0.273 37.811 38.000 0.141 0.000 1.038 190 I HN -0.100 nan 8.210 nan 0.000 0.516 191 D N 1.311 121.731 120.400 0.034 0.000 2.763 191 D HA 0.211 4.849 4.640 -0.003 0.000 0.235 191 D C 0.986 177.288 176.300 0.003 0.000 1.334 191 D CA -0.238 53.767 54.000 0.008 0.000 0.950 191 D CB 1.988 42.794 40.800 0.011 0.000 1.433 191 D HN 0.084 nan 8.370 nan 0.000 0.580 192 G N 1.779 110.571 108.800 -0.015 0.000 2.659 192 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.219 192 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.219 192 G C 1.287 176.190 174.900 0.004 0.000 1.105 192 G CA 0.786 45.880 45.100 -0.010 0.000 0.727 192 G HN 0.392 nan 8.290 nan 0.000 0.583 193 K N -0.150 120.254 120.400 0.007 0.000 2.211 193 K HA 0.176 4.495 4.320 -0.003 0.000 0.204 193 K C 1.355 177.964 176.600 0.016 0.000 1.047 193 K CA 0.902 57.196 56.287 0.010 0.000 0.935 193 K CB -0.043 32.462 32.500 0.009 0.000 0.728 193 K HN 0.460 nan 8.250 nan 0.000 0.452 194 A N 0.442 123.275 122.820 0.022 0.000 5.650 194 A HA 0.365 4.683 4.320 -0.003 0.000 0.194 194 A C -1.469 176.138 177.584 0.039 0.000 0.895 194 A CA -0.667 51.387 52.037 0.028 0.000 0.804 194 A CB 0.600 19.614 19.000 0.025 0.000 2.103 194 A HN 0.006 nan 8.150 nan 0.000 1.022 195 K N 0.120 120.543 120.400 0.039 0.000 2.185 195 K HA 0.673 4.991 4.320 -0.003 0.000 0.240 195 K C -0.383 176.230 176.600 0.022 0.000 0.983 195 K CA -0.619 55.697 56.287 0.048 0.000 0.873 195 K CB 1.558 34.088 32.500 0.050 0.000 1.118 195 K HN 0.720 nan 8.250 nan 0.000 0.441 196 M N 2.346 121.947 119.600 0.002 0.000 2.233 196 M HA 0.122 4.600 4.480 -0.003 0.000 0.350 196 M C -1.228 174.979 176.300 -0.156 0.000 1.176 196 M CA 0.609 55.828 55.300 -0.135 0.000 1.150 196 M CB 0.673 33.133 32.600 -0.233 0.000 1.530 196 M HN 0.757 nan 8.290 nan 0.000 0.459 197 S N 2.898 118.482 115.700 -0.194 0.000 2.606 197 S HA 0.257 4.725 4.470 -0.003 0.000 0.290 197 S C -0.162 174.468 174.600 0.051 0.000 1.103 197 S CA -1.119 57.104 58.200 0.037 0.000 0.870 197 S CB 1.235 64.482 63.200 0.078 0.000 1.077 197 S HN 0.877 nan 8.310 nan 0.000 0.448 198 K N 1.543 122.048 120.400 0.175 0.000 2.059 198 K HA -0.185 4.133 4.320 -0.003 0.000 0.212 198 K C 2.477 179.120 176.600 0.071 0.000 1.050 198 K CA 2.161 58.526 56.287 0.129 0.000 0.927 198 K CB -0.539 32.039 32.500 0.131 0.000 0.714 198 K HN 0.842 nan 8.250 nan 0.000 0.447 199 S N 1.094 116.833 115.700 0.065 0.000 2.380 199 S HA -0.178 4.290 4.470 -0.003 0.000 0.229 199 S C 1.205 175.825 174.600 0.034 0.000 1.043 199 S CA 0.911 59.138 58.200 0.046 0.000 1.038 199 S CB -0.664 62.564 63.200 0.046 0.000 0.872 199 S HN 0.133 nan 8.310 nan 0.000 0.456 200 L N -0.047 121.193 121.223 0.027 0.000 2.472 200 L HA 0.568 4.906 4.340 -0.003 0.000 0.256 200 L C 2.187 179.064 176.870 0.013 0.000 1.111 200 L CA -0.293 54.557 54.840 0.017 0.000 0.800 200 L CB 0.069 42.135 42.059 0.012 0.000 1.286 200 L HN 0.247 nan 8.230 nan 0.000 0.479 201 G N -1.032 107.774 108.800 0.010 0.000 2.394 201 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.214 201 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.214 201 G C 0.964 175.867 174.900 0.005 0.000 1.176 201 G CA 0.453 45.560 45.100 0.012 0.000 0.786 201 G HN 0.765 nan 8.290 nan 0.000 0.533 202 N N 0.202 118.902 118.700 0.000 0.000 1.763 202 N HA -0.177 4.561 4.740 -0.003 0.000 0.220 202 N C 0.910 176.398 175.510 -0.037 0.000 1.280 202 N CA 1.532 54.578 53.050 -0.007 0.000 0.885 202 N CB -0.471 38.002 38.487 -0.023 0.000 1.341 202 N HN 0.624 nan 8.380 nan 0.000 0.667 203 T N -2.909 111.617 114.554 -0.046 0.000 2.940 203 T HA 0.653 5.001 4.350 -0.003 0.000 0.288 203 T C -0.318 174.390 174.700 0.013 0.000 1.045 203 T CA -0.965 61.089 62.100 -0.077 0.000 1.018 203 T CB 1.685 70.467 68.868 -0.144 0.000 1.151 203 T HN -0.061 nan 8.240 nan 0.000 0.529 204 I N 1.982 122.566 120.570 0.023 0.000 2.411 204 I HA 0.402 4.570 4.170 -0.003 0.000 0.284 204 I C 0.878 177.036 176.117 0.068 0.000 1.012 204 I CA -0.583 60.741 61.300 0.040 0.000 1.119 204 I CB 0.979 38.977 38.000 -0.002 0.000 1.261 204 I HN 0.994 nan 8.210 nan 0.000 0.448 205 G N 5.678 114.514 108.800 0.060 0.000 2.372 205 G HA2 0.443 4.401 3.960 -0.003 0.000 0.283 205 G HA3 0.443 4.401 3.960 -0.003 0.000 0.283 205 G C 0.986 175.884 174.900 -0.004 0.000 1.177 205 G CA -0.531 44.603 45.100 0.056 0.000 0.842 205 G HN 0.662 nan 8.290 nan 0.000 0.503 206 L N 1.235 122.439 121.223 -0.032 0.000 2.189 206 L HA -0.110 4.229 4.340 -0.003 0.000 0.214 206 L C 1.555 178.367 176.870 -0.098 0.000 1.097 206 L CA 0.830 55.606 54.840 -0.107 0.000 0.764 206 L CB -0.290 41.679 42.059 -0.150 0.000 0.900 206 L HN 0.356 nan 8.230 nan 0.000 0.436 207 L N -1.094 120.097 121.223 -0.053 0.000 3.014 207 L HA 0.242 4.580 4.340 -0.003 0.000 0.263 207 L C 0.777 177.639 176.870 -0.014 0.000 1.207 207 L CA 0.119 54.934 54.840 -0.042 0.000 1.017 207 L CB -0.084 41.956 42.059 -0.032 0.000 1.360 207 L HN 0.075 nan 8.230 nan 0.000 0.560 208 E N 1.142 121.340 120.200 -0.003 0.000 2.422 208 E HA 0.096 4.444 4.350 -0.003 0.000 0.260 208 E C -2.052 174.567 176.600 0.031 0.000 1.108 208 E CA -1.559 54.854 56.400 0.023 0.000 0.943 208 E CB 0.719 30.440 29.700 0.036 0.000 0.961 208 E HN 0.014 nan 8.360 nan 0.000 0.443 209 P HA -0.005 nan 4.420 nan 0.000 0.272 209 P C -0.172 177.189 177.300 0.100 0.000 1.223 209 P CA 0.105 63.240 63.100 0.059 0.000 0.784 209 P CB 0.600 32.335 31.700 0.058 0.000 0.923 210 E N 1.129 121.400 120.200 0.118 0.000 2.085 210 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 210 E C 1.626 178.391 176.600 0.276 0.000 0.994 210 E CA 1.095 57.632 56.400 0.228 0.000 0.801 210 E CB 0.020 29.854 29.700 0.224 0.000 0.743 210 E HN 0.615 nan 8.360 nan 0.000 0.453 211 E N 0.437 120.742 120.200 0.174 0.000 2.077 211 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 211 E C 2.133 178.839 176.600 0.176 0.000 0.989 211 E CA 1.223 57.723 56.400 0.167 0.000 0.800 211 E CB -0.057 29.709 29.700 0.111 0.000 0.746 211 E HN 0.023 nan 8.360 nan 0.000 0.452 212 S N 0.150 115.935 115.700 0.141 0.000 2.368 212 S HA -0.108 4.360 4.470 -0.003 0.000 0.225 212 S C 2.064 176.751 174.600 0.144 0.000 1.030 212 S CA 1.129 59.399 58.200 0.116 0.000 0.999 212 S CB -0.276 62.978 63.200 0.089 0.000 0.844 212 S HN 0.345 nan 8.310 nan 0.000 0.459 213 I N 0.295 120.988 120.570 0.205 0.000 2.286 213 I HA -0.191 3.977 4.170 -0.003 0.000 0.248 213 I C 2.305 178.629 176.117 0.345 0.000 1.115 213 I CA 1.276 62.728 61.300 0.252 0.000 1.392 213 I CB -0.468 37.697 38.000 0.275 0.000 1.065 213 I HN 0.563 nan 8.210 nan 0.000 0.418 214 W N 2.094 123.453 121.300 0.098 0.000 2.355 214 W HA -0.248 4.410 4.660 -0.002 0.000 0.309 214 W C 2.543 178.986 176.519 -0.126 0.000 1.206 214 W CA 0.944 58.195 57.345 -0.157 0.000 1.284 214 W CB -0.010 29.186 29.460 -0.441 0.000 1.145 214 W HN 0.170 nan 8.180 nan 0.000 0.502 215 Q N 0.833 120.498 119.800 -0.226 0.000 2.077 215 Q HA -0.236 4.102 4.340 -0.003 0.000 0.206 215 Q C 1.907 177.739 176.000 -0.280 0.000 0.989 215 Q CA 1.860 57.454 55.803 -0.349 0.000 0.853 215 Q CB -0.939 27.781 28.738 -0.030 0.000 0.907 215 Q HN 0.393 nan 8.270 nan 0.000 0.418 216 K N 0.012 120.377 120.400 -0.059 0.000 2.103 216 K HA -0.092 4.226 4.320 -0.003 0.000 0.207 216 K C 2.100 178.670 176.600 -0.050 0.000 1.048 216 K CA 0.840 57.137 56.287 0.016 0.000 0.930 216 K CB -0.060 32.492 32.500 0.085 0.000 0.716 216 K HN 0.120 nan 8.250 nan 0.000 0.444 217 I N 1.561 122.065 120.570 -0.110 0.000 2.226 217 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 217 I C 2.185 178.097 176.117 -0.342 0.000 1.100 217 I CA 1.624 62.857 61.300 -0.111 0.000 1.374 217 I CB -1.087 36.942 38.000 0.050 0.000 1.057 217 I HN 0.304 nan 8.210 nan 0.000 0.413 218 Q N -0.062 119.304 119.800 -0.725 0.000 2.046 218 Q HA -0.168 4.170 4.340 -0.003 0.000 0.200 218 Q C 1.607 177.357 176.000 -0.416 0.000 0.975 218 Q CA 1.073 56.448 55.803 -0.714 0.000 0.836 218 Q CB -0.233 27.875 28.738 -1.049 0.000 0.896 218 Q HN 0.591 nan 8.270 nan 0.000 0.428 219 H N 0.256 119.195 119.070 -0.217 0.000 2.611 219 H HA 0.105 4.659 4.556 -0.003 0.000 0.283 219 H C 0.313 175.588 175.328 -0.087 0.000 1.075 219 H CA 0.337 56.310 56.048 -0.125 0.000 1.184 219 H CB -0.794 28.906 29.762 -0.103 0.000 1.294 219 H HN 0.177 nan 8.280 nan 0.000 0.619 220 L N 2.692 123.901 121.223 -0.025 0.000 2.452 220 L HA 0.142 4.480 4.340 -0.003 0.000 0.267 220 L C -1.427 175.430 176.870 -0.022 0.000 1.188 220 L CA -1.539 53.280 54.840 -0.035 0.000 0.821 220 L CB 0.521 42.527 42.059 -0.088 0.000 1.102 220 L HN 0.102 nan 8.230 nan 0.000 0.470 221 P HA 0.295 nan 4.420 nan 0.000 0.283 221 P C -1.563 175.733 177.300 -0.007 0.000 1.278 221 P CA -0.641 62.453 63.100 -0.010 0.000 0.834 221 P CB 1.348 33.041 31.700 -0.012 0.000 1.150 222 D N -0.468 119.942 120.400 0.017 0.000 2.549 222 D HA 0.234 4.872 4.640 -0.003 0.000 0.270 222 D C -0.022 176.297 176.300 0.030 0.000 1.181 222 D CA -0.134 53.891 54.000 0.042 0.000 1.070 222 D CB 0.505 41.346 40.800 0.068 0.000 1.154 222 D HN 0.461 nan 8.370 nan 0.000 0.602 239 I N 3.935 124.435 120.570 -0.117 0.000 2.252 239 I HA -0.079 4.089 4.170 -0.003 0.000 0.245 239 I C 2.399 178.283 176.117 -0.387 0.000 1.102 239 I CA 0.996 62.124 61.300 -0.287 0.000 1.385 239 I CB -0.136 37.643 38.000 -0.367 0.000 1.064 239 I HN 0.606 nan 8.210 nan 0.000 0.414 240 L N 0.676 121.730 121.223 -0.282 0.000 2.051 240 L HA -0.254 4.084 4.340 -0.003 0.000 0.214 240 L C 2.072 178.720 176.870 -0.370 0.000 1.076 240 L CA 2.155 56.804 54.840 -0.318 0.000 0.758 240 L CB -0.747 41.118 42.059 -0.323 0.000 0.890 240 L HN 0.067 nan 8.230 nan 0.000 0.433 241 F N -1.148 118.663 119.950 -0.231 0.000 2.512 241 F HA -0.056 4.469 4.527 -0.002 0.000 0.296 241 F C 2.306 177.972 175.800 -0.222 0.000 1.110 241 F CA 1.249 59.122 58.000 -0.211 0.000 1.446 241 F CB -0.762 38.100 39.000 -0.230 0.000 1.092 241 F HN 0.006 nan 8.300 nan 0.000 0.554 242 T N -1.013 113.463 114.554 -0.129 0.000 2.737 242 T HA -0.191 4.158 4.350 -0.003 0.000 0.265 242 T C 1.845 176.218 174.700 -0.546 0.000 1.038 242 T CA 1.340 63.255 62.100 -0.308 0.000 1.144 242 T CB -0.580 68.148 68.868 -0.234 0.000 0.866 242 T HN 0.321 nan 8.240 nan 0.000 0.434 243 Y N 0.350 120.414 120.300 -0.393 0.000 2.224 243 Y HA -0.083 4.465 4.550 -0.003 0.000 0.289 243 Y C 2.409 178.270 175.900 -0.064 0.000 1.146 243 Y CA 0.054 58.050 58.100 -0.173 0.000 1.182 243 Y CB -0.140 38.381 38.460 0.101 0.000 0.983 243 Y HN 0.125 nan 8.280 nan 0.000 0.524 244 L N 0.402 121.645 121.223 0.033 0.000 2.093 244 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 244 L C 2.509 179.364 176.870 -0.026 0.000 1.085 244 L CA 2.010 56.852 54.840 0.004 0.000 0.755 244 L CB -0.733 41.223 42.059 -0.171 0.000 0.904 244 L HN 0.121 nan 8.230 nan 0.000 0.435 245 S N -2.189 113.440 115.700 -0.119 0.000 2.474 245 S HA -0.168 4.300 4.470 -0.003 0.000 0.235 245 S C 1.940 176.505 174.600 -0.058 0.000 0.997 245 S CA 0.846 58.990 58.200 -0.094 0.000 0.949 245 S CB -0.924 62.206 63.200 -0.117 0.000 0.766 245 S HN 0.630 nan 8.310 nan 0.000 0.517 246 Y N -0.174 120.005 120.300 -0.202 0.000 2.365 246 Y HA 0.219 4.768 4.550 -0.003 0.000 0.293 246 Y C 1.218 176.736 175.900 -0.637 0.000 1.119 246 Y CA 0.261 58.047 58.100 -0.523 0.000 1.203 246 Y CB -0.020 37.869 38.460 -0.951 0.000 1.026 246 Y HN 0.305 nan 8.280 nan 0.000 0.549 247 F N -0.813 119.255 119.950 0.197 0.000 2.682 247 F HA 0.512 5.038 4.527 -0.002 0.000 0.308 247 F C 0.574 176.474 175.800 0.167 0.000 1.093 247 F CA -0.377 57.717 58.000 0.157 0.000 1.244 247 F CB 0.594 39.680 39.000 0.144 0.000 1.052 247 F HN -0.174 nan 8.300 nan 0.000 0.573 248 A N 0.586 123.520 122.820 0.191 0.000 2.498 248 A HA 0.710 5.028 4.320 -0.003 0.000 0.298 248 A C -2.600 175.027 177.584 0.072 0.000 1.075 248 A CA -1.723 50.381 52.037 0.111 0.000 0.714 248 A CB 0.742 19.547 19.000 -0.324 0.000 1.299 248 A HN -0.141 nan 8.150 nan 0.000 0.407 249 P HA 0.070 nan 4.420 nan 0.000 0.266 249 P C 0.171 177.492 177.300 0.035 0.000 1.193 249 P CA 0.140 63.280 63.100 0.067 0.000 0.770 249 P CB 0.645 32.394 31.700 0.081 0.000 0.836 250 K N 1.420 121.840 120.400 0.032 0.000 2.103 250 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 250 K C 1.330 177.944 176.600 0.024 0.000 1.048 250 K CA 1.960 58.261 56.287 0.024 0.000 0.930 250 K CB -0.287 32.225 32.500 0.021 0.000 0.716 250 K HN 0.444 nan 8.250 nan 0.000 0.444 251 D N 0.897 121.313 120.400 0.027 0.000 2.084 251 D HA -0.171 4.467 4.640 -0.003 0.000 0.194 251 D C 1.695 178.013 176.300 0.029 0.000 0.990 251 D CA 0.840 54.857 54.000 0.028 0.000 0.826 251 D CB -0.109 40.709 40.800 0.030 0.000 0.971 251 D HN -0.009 nan 8.370 nan 0.000 0.453 252 L N 0.163 121.403 121.223 0.028 0.000 2.141 252 L HA -0.091 4.247 4.340 -0.003 0.000 0.209 252 L C 1.883 178.765 176.870 0.020 0.000 1.094 252 L CA 1.199 56.052 54.840 0.021 0.000 0.763 252 L CB -0.153 41.908 42.059 0.003 0.000 0.908 252 L HN -0.047 nan 8.230 nan 0.000 0.437 253 V N 0.662 120.587 119.914 0.018 0.000 2.323 253 V HA -0.245 3.873 4.120 -0.003 0.000 0.244 253 V C 2.552 178.693 176.094 0.079 0.000 1.041 253 V CA 1.889 64.219 62.300 0.051 0.000 1.025 253 V CB -0.827 31.018 31.823 0.037 0.000 0.656 253 V HN 0.684 nan 8.190 nan 0.000 0.451 254 E N 1.487 121.711 120.200 0.041 0.000 2.150 254 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 254 E C 2.090 178.708 176.600 0.030 0.000 0.985 254 E CA 1.342 57.755 56.400 0.022 0.000 0.814 254 E CB -0.417 29.288 29.700 0.008 0.000 0.752 254 E HN 0.506 nan 8.360 nan 0.000 0.466 255 A N 1.432 124.278 122.820 0.043 0.000 2.067 255 A HA -0.002 4.316 4.320 -0.003 0.000 0.219 255 A C 2.196 179.827 177.584 0.079 0.000 1.158 255 A CA 0.694 52.760 52.037 0.049 0.000 0.661 255 A CB -0.422 18.605 19.000 0.045 0.000 0.801 255 A HN 0.233 nan 8.150 nan 0.000 0.452 256 L N -0.202 121.090 121.223 0.114 0.000 2.127 256 L HA -0.120 4.218 4.340 -0.003 0.000 0.203 256 L C 2.600 179.610 176.870 0.234 0.000 1.080 256 L CA 1.452 56.407 54.840 0.191 0.000 0.768 256 L CB -0.337 41.854 42.059 0.220 0.000 0.924 256 L HN 0.481 nan 8.230 nan 0.000 0.444 257 K N 0.110 120.582 120.400 0.119 0.000 2.211 257 K HA -0.156 4.162 4.320 -0.003 0.000 0.203 257 K C 1.522 178.082 176.600 -0.067 0.000 1.050 257 K CA 1.162 57.324 56.287 -0.208 0.000 0.945 257 K CB -0.220 31.983 32.500 -0.495 0.000 0.732 257 K HN 0.368 nan 8.250 nan 0.000 0.451 258 E N 1.059 121.258 120.200 -0.002 0.000 2.072 258 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 258 E C 1.907 178.534 176.600 0.046 0.000 0.985 258 E CA 0.868 57.274 56.400 0.009 0.000 0.801 258 E CB 0.143 29.850 29.700 0.013 0.000 0.750 258 E HN 0.319 nan 8.360 nan 0.000 0.452 259 E N 0.101 120.352 120.200 0.085 0.000 2.274 259 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 259 E C 1.662 178.348 176.600 0.143 0.000 0.996 259 E CA 0.366 56.826 56.400 0.099 0.000 0.840 259 E CB -0.234 29.532 29.700 0.110 0.000 0.772 259 E HN 0.326 nan 8.360 nan 0.000 0.491 260 Y N 1.812 122.136 120.300 0.040 0.000 2.228 260 Y HA -0.211 4.337 4.550 -0.003 0.000 0.285 260 Y C 1.357 177.274 175.900 0.027 0.000 1.178 260 Y CA 1.377 59.517 58.100 0.066 0.000 1.202 260 Y CB -0.003 38.478 38.460 0.035 0.000 0.974 260 Y HN -0.154 nan 8.280 nan 0.000 0.527 261 R N 1.907 122.401 120.500 -0.010 0.000 3.657 261 R HA 0.243 4.581 4.340 -0.003 0.000 0.220 261 R C -0.987 175.275 176.300 -0.063 0.000 1.548 261 R CA 0.030 56.077 56.100 -0.088 0.000 1.465 261 R CB -0.637 29.639 30.300 -0.039 0.000 1.330 261 R HN 0.398 nan 8.270 nan 0.000 0.707 262 K N -1.263 119.085 120.400 -0.087 0.000 5.356 262 K HA 0.012 4.331 4.320 -0.003 0.000 0.692 262 K C -1.062 175.516 176.600 -0.036 0.000 0.992 262 K CA -0.386 55.872 56.287 -0.047 0.000 0.975 262 K CB -0.633 31.857 32.500 -0.017 0.000 1.773 262 K HN 0.014 nan 8.250 nan 0.000 0.852 263 A N 0.399 123.209 122.820 -0.017 0.000 2.265 263 A HA 0.225 4.543 4.320 -0.003 0.000 0.213 263 A C 1.401 178.996 177.584 0.019 0.000 1.255 263 A CA 1.348 53.383 52.037 -0.003 0.000 0.862 263 A CB -0.941 18.057 19.000 -0.003 0.000 0.852 263 A HN 0.709 nan 8.150 nan 0.000 0.484 264 G N -1.272 107.546 108.800 0.030 0.000 2.437 264 G HA2 0.293 4.251 3.960 -0.003 0.000 0.212 264 G HA3 0.293 4.251 3.960 -0.003 0.000 0.212 264 G C 0.437 175.381 174.900 0.074 0.000 1.174 264 G CA 0.985 46.114 45.100 0.048 0.000 0.811 264 G HN 0.628 nan 8.290 nan 0.000 0.537 265 V N 0.416 120.389 119.914 0.099 0.000 2.577 265 V HA 0.779 4.897 4.120 -0.003 0.000 0.303 265 V C -0.585 175.617 176.094 0.181 0.000 1.042 265 V CA -0.171 62.222 62.300 0.155 0.000 0.872 265 V CB 1.545 33.493 31.823 0.209 0.000 0.998 265 V HN 0.401 nan 8.190 nan 0.000 0.423 266 G N 3.272 112.182 108.800 0.184 0.000 2.626 266 G HA2 0.463 4.421 3.960 -0.003 0.000 0.304 266 G HA3 0.463 4.421 3.960 -0.003 0.000 0.304 266 G C 0.527 175.590 174.900 0.271 0.000 1.385 266 G CA 0.492 45.702 45.100 0.183 0.000 0.957 266 G HN 0.923 nan 8.290 nan 0.000 0.504 267 T N 1.878 116.672 114.554 0.399 0.000 2.409 267 T HA -0.489 3.859 4.350 -0.003 0.000 0.197 267 T C 1.713 176.526 174.700 0.189 0.000 1.524 267 T CA 2.906 65.196 62.100 0.318 0.000 0.983 267 T CB -1.108 67.924 68.868 0.272 0.000 0.774 267 T HN 0.728 nan 8.240 nan 0.000 0.477 268 Y N 1.307 121.675 120.300 0.112 0.000 2.139 268 Y HA -0.205 4.343 4.550 -0.003 0.000 0.282 268 Y C 2.571 178.548 175.900 0.129 0.000 1.179 268 Y CA 1.999 60.167 58.100 0.113 0.000 1.161 268 Y CB -0.552 37.965 38.460 0.095 0.000 0.970 268 Y HN 0.213 nan 8.280 nan 0.000 0.511 269 V N -0.119 119.932 119.914 0.227 0.000 2.453 269 V HA -0.162 3.957 4.120 -0.003 0.000 0.247 269 V C 2.169 178.282 176.094 0.032 0.000 1.048 269 V CA 1.982 64.366 62.300 0.139 0.000 1.049 269 V CB -0.757 31.175 31.823 0.181 0.000 0.672 269 V HN 0.428 nan 8.190 nan 0.000 0.457 270 V N -1.844 118.084 119.914 0.024 0.000 2.626 270 V HA -0.128 3.990 4.120 -0.003 0.000 0.252 270 V C 2.479 178.505 176.094 -0.113 0.000 1.067 270 V CA 2.082 64.329 62.300 -0.088 0.000 1.081 270 V CB -1.221 30.458 31.823 -0.240 0.000 0.686 270 V HN 0.516 nan 8.190 nan 0.000 0.468 271 K N 0.103 120.457 120.400 -0.076 0.000 2.097 271 K HA -0.057 4.261 4.320 -0.003 0.000 0.206 271 K C 2.552 179.225 176.600 0.122 0.000 1.049 271 K CA 1.484 57.775 56.287 0.007 0.000 0.933 271 K CB -0.195 32.292 32.500 -0.021 0.000 0.717 271 K HN 0.422 nan 8.250 nan 0.000 0.442 272 R N 0.554 121.033 120.500 -0.034 0.000 2.066 272 R HA -0.034 4.304 4.340 -0.003 0.000 0.232 272 R C 2.297 178.620 176.300 0.038 0.000 1.131 272 R CA 1.106 57.151 56.100 -0.092 0.000 0.955 272 R CB -0.387 29.811 30.300 -0.170 0.000 0.851 272 R HN 0.238 nan 8.270 nan 0.000 0.432 273 I N 1.156 121.745 120.570 0.031 0.000 2.264 273 I HA -0.300 3.868 4.170 -0.003 0.000 0.248 273 I C 2.434 178.613 176.117 0.104 0.000 1.111 273 I CA 0.899 62.241 61.300 0.070 0.000 1.382 273 I CB -0.265 37.725 38.000 -0.016 0.000 1.060 273 I HN 0.139 nan 8.210 nan 0.000 0.418 274 L N 0.632 121.896 121.223 0.069 0.000 2.005 274 L HA -0.202 4.136 4.340 -0.003 0.000 0.207 274 L C 2.344 179.301 176.870 0.145 0.000 1.072 274 L CA 1.768 56.672 54.840 0.108 0.000 0.744 274 L CB -1.024 41.098 42.059 0.106 0.000 0.895 274 L HN 0.143 nan 8.230 nan 0.000 0.433 275 F N 0.881 120.860 119.950 0.048 0.000 2.091 275 F HA -0.275 4.250 4.527 -0.004 0.000 0.299 275 F C 2.202 177.962 175.800 -0.067 0.000 1.103 275 F CA 2.238 60.239 58.000 0.002 0.000 1.228 275 F CB -0.499 38.466 39.000 -0.058 0.000 0.984 275 F HN 0.252 nan 8.300 nan 0.000 0.477 276 D N -0.864 119.529 120.400 -0.012 0.000 2.097 276 D HA -0.208 4.430 4.640 -0.003 0.000 0.195 276 D C 2.267 178.464 176.300 -0.171 0.000 0.989 276 D CA 1.659 55.588 54.000 -0.117 0.000 0.827 276 D CB -0.707 40.101 40.800 0.013 0.000 0.966 276 D HN 0.506 nan 8.370 nan 0.000 0.456 277 H N -0.100 118.899 119.070 -0.117 0.000 2.423 277 H HA -0.079 4.475 4.556 -0.002 0.000 0.297 277 H C 2.216 177.437 175.328 -0.179 0.000 1.075 277 H CA 0.480 56.484 56.048 -0.073 0.000 1.342 277 H CB 0.137 29.926 29.762 0.044 0.000 1.395 277 H HN 0.085 nan 8.280 nan 0.000 0.530 278 L N 0.626 121.695 121.223 -0.257 0.000 2.027 278 L HA -0.146 4.192 4.340 -0.003 0.000 0.206 278 L C 2.121 178.658 176.870 -0.555 0.000 1.074 278 L CA 1.384 55.810 54.840 -0.691 0.000 0.745 278 L CB -0.457 41.174 42.059 -0.714 0.000 0.898 278 L HN 0.071 nan 8.230 nan 0.000 0.433 279 M N -0.668 118.602 119.600 -0.549 0.000 2.279 279 M HA -0.135 4.343 4.480 -0.003 0.000 0.264 279 M C 2.154 178.258 176.300 -0.326 0.000 1.062 279 M CA 1.242 56.248 55.300 -0.490 0.000 1.099 279 M CB -1.286 30.921 32.600 -0.655 0.000 1.394 279 M HN 0.352 nan 8.290 nan 0.000 0.426 280 E N 0.602 120.634 120.200 -0.281 0.000 2.107 280 E HA 0.029 4.377 4.350 -0.003 0.000 0.191 280 E C 1.953 178.466 176.600 -0.144 0.000 0.982 280 E CA 1.464 57.746 56.400 -0.197 0.000 0.809 280 E CB -0.148 29.430 29.700 -0.202 0.000 0.756 280 E HN 0.361 nan 8.360 nan 0.000 0.459 281 A N 0.247 122.987 122.820 -0.133 0.000 1.969 281 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 281 A C 2.107 179.616 177.584 -0.126 0.000 1.169 281 A CA 1.102 53.114 52.037 -0.040 0.000 0.635 281 A CB -0.446 18.619 19.000 0.107 0.000 0.810 281 A HN 0.326 nan 8.150 nan 0.000 0.445 282 L N -1.469 119.620 121.223 -0.223 0.000 2.558 282 L HA 0.087 4.425 4.340 -0.003 0.000 0.225 282 L C 2.466 179.215 176.870 -0.202 0.000 1.128 282 L CA 0.278 54.963 54.840 -0.259 0.000 0.868 282 L CB -0.314 41.572 42.059 -0.287 0.000 1.006 282 L HN 0.412 nan 8.230 nan 0.000 0.454 283 R N 1.051 121.449 120.500 -0.171 0.000 2.081 283 R HA -0.147 4.192 4.340 -0.003 0.000 0.235 283 R C -0.444 175.788 176.300 -0.112 0.000 1.131 283 R CA 1.556 57.574 56.100 -0.136 0.000 0.960 283 R CB -0.854 29.372 30.300 -0.124 0.000 0.856 283 R HN 0.215 nan 8.270 nan 0.000 0.436 284 P HA -0.142 nan 4.420 nan 0.000 0.215 284 P C 1.060 178.303 177.300 -0.095 0.000 1.153 284 P CA 1.333 64.384 63.100 -0.081 0.000 0.853 284 P CB -0.007 31.659 31.700 -0.057 0.000 0.788 285 I N -0.843 119.647 120.570 -0.133 0.000 2.163 285 I HA -0.235 3.933 4.170 -0.003 0.000 0.240 285 I C 2.511 178.554 176.117 -0.123 0.000 1.081 285 I CA 1.513 62.723 61.300 -0.150 0.000 1.353 285 I CB -0.499 37.350 38.000 -0.252 0.000 1.054 285 I HN -0.134 nan 8.210 nan 0.000 0.407 286 R N 0.772 121.197 120.500 -0.125 0.000 2.096 286 R HA -0.170 4.168 4.340 -0.003 0.000 0.235 286 R C 2.134 178.387 176.300 -0.078 0.000 1.127 286 R CA 1.397 57.438 56.100 -0.098 0.000 0.968 286 R CB -0.346 29.894 30.300 -0.100 0.000 0.861 286 R HN 0.504 nan 8.270 nan 0.000 0.440 287 E N 0.409 120.561 120.200 -0.079 0.000 2.072 287 E HA -0.162 4.187 4.350 -0.003 0.000 0.191 287 E C 2.119 178.679 176.600 -0.068 0.000 0.985 287 E CA 0.950 57.310 56.400 -0.067 0.000 0.801 287 E CB -0.033 29.627 29.700 -0.066 0.000 0.750 287 E HN 0.302 nan 8.360 nan 0.000 0.452 288 R N 0.711 121.166 120.500 -0.075 0.000 2.081 288 R HA -0.080 4.258 4.340 -0.003 0.000 0.235 288 R C 2.435 178.693 176.300 -0.071 0.000 1.131 288 R CA 1.059 57.110 56.100 -0.081 0.000 0.960 288 R CB -0.367 29.884 30.300 -0.080 0.000 0.856 288 R HN 0.105 nan 8.270 nan 0.000 0.436 289 A N 1.433 124.216 122.820 -0.063 0.000 1.892 289 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 289 A C 1.974 179.539 177.584 -0.031 0.000 1.188 289 A CA 1.557 53.565 52.037 -0.047 0.000 0.631 289 A CB -0.343 18.628 19.000 -0.049 0.000 0.822 289 A HN 0.176 nan 8.150 nan 0.000 0.447 290 E N -0.438 119.742 120.200 -0.035 0.000 2.150 290 E HA -0.058 4.291 4.350 -0.003 0.000 0.193 290 E C 2.356 178.941 176.600 -0.025 0.000 0.985 290 E CA 1.081 57.467 56.400 -0.023 0.000 0.814 290 E CB -0.467 29.217 29.700 -0.027 0.000 0.752 290 E HN 0.572 nan 8.360 nan 0.000 0.466 291 A N 1.060 123.853 122.820 -0.045 0.000 1.873 291 A HA -0.119 4.199 4.320 -0.003 0.000 0.215 291 A C 2.351 179.904 177.584 -0.052 0.000 1.186 291 A CA 0.986 52.988 52.037 -0.059 0.000 0.616 291 A CB -0.690 18.254 19.000 -0.092 0.000 0.823 291 A HN 0.192 nan 8.150 nan 0.000 0.442 292 L N -0.956 120.236 121.223 -0.052 0.000 2.141 292 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 292 L C 2.425 179.325 176.870 0.049 0.000 1.094 292 L CA 1.454 56.287 54.840 -0.012 0.000 0.763 292 L CB -0.355 41.694 42.059 -0.016 0.000 0.908 292 L HN 0.333 nan 8.230 nan 0.000 0.437 293 K N -0.410 120.014 120.400 0.040 0.000 2.288 293 K HA -0.089 4.229 4.320 -0.003 0.000 0.201 293 K C 1.928 178.565 176.600 0.062 0.000 1.048 293 K CA 0.595 56.925 56.287 0.072 0.000 0.956 293 K CB 0.178 32.708 32.500 0.050 0.000 0.746 293 K HN 0.052 nan 8.250 nan 0.000 0.461 294 K N 0.508 120.929 120.400 0.035 0.000 2.243 294 K HA -0.027 4.291 4.320 -0.003 0.000 0.201 294 K C 0.213 176.838 176.600 0.041 0.000 1.051 294 K CA 0.798 57.101 56.287 0.027 0.000 0.970 294 K CB 0.202 32.706 32.500 0.006 0.000 0.755 294 K HN 0.003 nan 8.250 nan 0.000 0.465 295 D N 0.368 120.801 120.400 0.056 0.000 2.634 295 D HA 0.204 4.842 4.640 -0.003 0.000 0.318 295 D C -2.110 174.283 176.300 0.156 0.000 1.226 295 D CA -2.316 51.734 54.000 0.085 0.000 0.899 295 D CB 1.023 41.859 40.800 0.060 0.000 1.025 295 D HN -0.180 nan 8.370 nan 0.000 0.501 296 P HA -0.113 nan 4.420 nan 0.000 0.217 296 P C 0.846 178.330 177.300 0.307 0.000 1.148 296 P CA 0.854 64.137 63.100 0.304 0.000 0.828 296 P CB 0.368 32.188 31.700 0.201 0.000 0.783 297 D N -2.112 118.403 120.400 0.192 0.000 2.218 297 D HA -0.194 4.444 4.640 -0.003 0.000 0.204 297 D C 1.749 178.143 176.300 0.157 0.000 0.976 297 D CA 0.964 55.056 54.000 0.154 0.000 0.853 297 D CB -0.737 40.123 40.800 0.099 0.000 0.939 297 D HN 0.264 nan 8.370 nan 0.000 0.481 298 Y N 1.581 121.920 120.300 0.065 0.000 2.145 298 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 298 Y C 2.224 178.136 175.900 0.020 0.000 1.145 298 Y CA 1.251 59.370 58.100 0.031 0.000 1.148 298 Y CB -0.363 38.104 38.460 0.011 0.000 0.981 298 Y HN -0.204 nan 8.280 nan 0.000 0.507 299 V N 0.348 120.326 119.914 0.106 0.000 2.295 299 V HA -0.366 3.753 4.120 -0.003 0.000 0.246 299 V C 2.442 178.506 176.094 -0.050 0.000 1.049 299 V CA 2.118 64.371 62.300 -0.079 0.000 1.024 299 V CB -0.673 30.988 31.823 -0.271 0.000 0.648 299 V HN 0.450 nan 8.190 nan 0.000 0.447 300 M N -0.357 119.334 119.600 0.151 0.000 2.149 300 M HA -0.171 4.307 4.480 -0.003 0.000 0.261 300 M C 1.894 178.217 176.300 0.038 0.000 1.064 300 M CA 1.622 57.024 55.300 0.170 0.000 1.102 300 M CB -1.283 31.439 32.600 0.204 0.000 1.369 300 M HN 0.367 nan 8.290 nan 0.000 0.408 301 D N 0.304 120.681 120.400 -0.038 0.000 2.183 301 D HA 0.017 4.655 4.640 -0.003 0.000 0.203 301 D C 2.014 178.225 176.300 -0.149 0.000 0.969 301 D CA 1.297 55.245 54.000 -0.087 0.000 0.842 301 D CB -0.068 40.669 40.800 -0.104 0.000 0.957 301 D HN 0.304 nan 8.370 nan 0.000 0.484 302 A N 0.536 123.204 122.820 -0.253 0.000 1.898 302 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 302 A C 2.293 179.807 177.584 -0.118 0.000 1.181 302 A CA 0.744 52.629 52.037 -0.253 0.000 0.620 302 A CB -0.687 18.093 19.000 -0.366 0.000 0.819 302 A HN 0.195 nan 8.150 nan 0.000 0.442 303 L N -1.091 120.092 121.223 -0.066 0.000 2.141 303 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 303 L C 2.519 179.436 176.870 0.077 0.000 1.094 303 L CA 0.812 55.667 54.840 0.025 0.000 0.763 303 L CB -0.468 41.633 42.059 0.071 0.000 0.908 303 L HN 0.420 nan 8.230 nan 0.000 0.437 304 L N -0.310 120.936 121.223 0.038 0.000 2.005 304 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 304 L C 2.642 179.504 176.870 -0.012 0.000 1.072 304 L CA 1.740 56.594 54.840 0.024 0.000 0.744 304 L CB -0.467 41.591 42.059 -0.001 0.000 0.895 304 L HN 0.147 nan 8.230 nan 0.000 0.433 305 E N -0.345 119.829 120.200 -0.043 0.000 2.077 305 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 305 E C 2.045 178.598 176.600 -0.078 0.000 0.989 305 E CA 1.209 57.573 56.400 -0.060 0.000 0.800 305 E CB -0.561 29.095 29.700 -0.072 0.000 0.746 305 E HN 0.655 nan 8.360 nan 0.000 0.452 306 G N 1.218 109.976 108.800 -0.070 0.000 2.422 306 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.218 306 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.218 306 G C 1.729 176.521 174.900 -0.180 0.000 1.146 306 G CA 1.072 46.113 45.100 -0.098 0.000 0.769 306 G HN 0.367 nan 8.290 nan 0.000 0.547 307 A N 0.645 123.423 122.820 -0.070 0.000 1.898 307 A HA 0.082 4.400 4.320 -0.003 0.000 0.216 307 A C 2.288 179.786 177.584 -0.143 0.000 1.181 307 A CA 2.097 54.072 52.037 -0.104 0.000 0.620 307 A CB -0.319 18.728 19.000 0.077 0.000 0.819 307 A HN 0.270 nan 8.150 nan 0.000 0.442 308 K N -0.178 120.167 120.400 -0.091 0.000 2.020 308 K HA -0.121 4.197 4.320 -0.003 0.000 0.212 308 K C 2.226 178.768 176.600 -0.096 0.000 1.050 308 K CA 1.881 58.125 56.287 -0.073 0.000 0.929 308 K CB -0.307 32.161 32.500 -0.053 0.000 0.714 308 K HN 0.444 nan 8.250 nan 0.000 0.443 309 R N -0.627 119.789 120.500 -0.140 0.000 2.073 309 R HA -0.095 4.244 4.340 -0.003 0.000 0.234 309 R C 2.197 178.396 176.300 -0.168 0.000 1.134 309 R CA 1.516 57.532 56.100 -0.140 0.000 0.952 309 R CB -0.331 29.858 30.300 -0.184 0.000 0.850 309 R HN 0.271 nan 8.270 nan 0.000 0.433 310 A N 0.585 123.155 122.820 -0.417 0.000 1.898 310 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 310 A C 2.087 179.667 177.584 -0.007 0.000 1.181 310 A CA 1.242 53.027 52.037 -0.421 0.000 0.620 310 A CB -0.465 17.660 19.000 -1.458 0.000 0.819 310 A HN 0.270 nan 8.150 nan 0.000 0.442 311 R N -0.293 120.159 120.500 -0.081 0.000 2.096 311 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 311 R C 2.197 178.519 176.300 0.037 0.000 1.127 311 R CA 1.381 57.490 56.100 0.014 0.000 0.968 311 R CB -0.357 29.938 30.300 -0.008 0.000 0.861 311 R HN 0.447 nan 8.270 nan 0.000 0.440 312 A N 0.041 122.875 122.820 0.023 0.000 1.930 312 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 312 A C 2.184 179.805 177.584 0.061 0.000 1.175 312 A CA 1.364 53.420 52.037 0.032 0.000 0.627 312 A CB -0.287 18.726 19.000 0.022 0.000 0.815 312 A HN 0.225 nan 8.150 nan 0.000 0.443 313 V N -0.356 119.628 119.914 0.117 0.000 2.323 313 V HA -0.163 3.955 4.120 -0.003 0.000 0.244 313 V C 3.043 179.200 176.094 0.105 0.000 1.041 313 V CA 1.708 64.097 62.300 0.149 0.000 1.025 313 V CB -1.091 30.908 31.823 0.293 0.000 0.656 313 V HN 0.589 nan 8.190 nan 0.000 0.451 314 A N -0.708 122.183 122.820 0.118 0.000 1.908 314 A HA -0.296 4.022 4.320 -0.003 0.000 0.218 314 A C 2.163 179.737 177.584 -0.016 0.000 1.181 314 A CA 2.008 54.033 52.037 -0.021 0.000 0.627 314 A CB -0.466 18.523 19.000 -0.019 0.000 0.818 314 A HN 0.633 nan 8.150 nan 0.000 0.445 315 Q N -0.772 119.035 119.800 0.012 0.000 2.119 315 Q HA -0.048 4.290 4.340 -0.003 0.000 0.201 315 Q C 2.452 178.449 176.000 -0.005 0.000 0.972 315 Q CA 1.183 56.987 55.803 0.002 0.000 0.847 315 Q CB -0.372 28.371 28.738 0.008 0.000 0.903 315 Q HN 0.688 nan 8.270 nan 0.000 0.433 316 A N 0.642 123.463 122.820 0.001 0.000 1.877 316 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 316 A C 2.265 179.835 177.584 -0.024 0.000 1.186 316 A CA 1.978 54.011 52.037 -0.007 0.000 0.620 316 A CB -1.005 17.996 19.000 0.001 0.000 0.822 316 A HN 0.317 nan 8.150 nan 0.000 0.443 317 T N -0.510 114.027 114.554 -0.027 0.000 2.684 317 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 317 T C 1.932 176.606 174.700 -0.044 0.000 1.036 317 T CA 1.979 64.052 62.100 -0.045 0.000 1.148 317 T CB -0.296 68.557 68.868 -0.025 0.000 0.863 317 T HN 0.356 nan 8.240 nan 0.000 0.436 318 M N 1.713 121.291 119.600 -0.036 0.000 2.159 318 M HA -0.097 4.381 4.480 -0.003 0.000 0.263 318 M C 2.198 178.485 176.300 -0.022 0.000 1.063 318 M CA 1.524 56.805 55.300 -0.032 0.000 1.110 318 M CB -0.447 32.133 32.600 -0.033 0.000 1.374 318 M HN 0.476 nan 8.290 nan 0.000 0.411 319 E N -1.093 119.095 120.200 -0.021 0.000 2.152 319 E HA -0.242 4.106 4.350 -0.003 0.000 0.192 319 E C 1.933 178.521 176.600 -0.019 0.000 0.983 319 E CA 1.455 57.846 56.400 -0.017 0.000 0.818 319 E CB -0.664 29.028 29.700 -0.014 0.000 0.758 319 E HN 0.741 nan 8.360 nan 0.000 0.467 320 E N 0.883 121.065 120.200 -0.031 0.000 2.072 320 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 320 E C 2.166 178.759 176.600 -0.013 0.000 0.985 320 E CA 1.290 57.668 56.400 -0.037 0.000 0.801 320 E CB 0.154 29.808 29.700 -0.077 0.000 0.750 320 E HN 0.233 nan 8.360 nan 0.000 0.452 321 V N 1.476 121.387 119.914 -0.004 0.000 2.295 321 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 321 V C 2.477 178.591 176.094 0.032 0.000 1.049 321 V CA 2.047 64.397 62.300 0.083 0.000 1.024 321 V CB -0.556 31.324 31.823 0.095 0.000 0.648 321 V HN 0.273 nan 8.190 nan 0.000 0.447 322 R N -0.156 120.344 120.500 0.000 0.000 2.091 322 R HA -0.245 4.093 4.340 -0.003 0.000 0.238 322 R C 2.362 178.644 176.300 -0.030 0.000 1.136 322 R CA 1.984 58.074 56.100 -0.018 0.000 0.959 322 R CB -0.369 29.925 30.300 -0.011 0.000 0.856 322 R HN 0.642 nan 8.270 nan 0.000 0.437 323 E N 1.200 121.388 120.200 -0.019 0.000 2.051 323 E HA -0.186 4.163 4.350 -0.003 0.000 0.192 323 E C 1.705 178.290 176.600 -0.025 0.000 0.991 323 E CA 1.302 57.691 56.400 -0.017 0.000 0.799 323 E CB 0.189 29.883 29.700 -0.010 0.000 0.748 323 E HN 0.228 nan 8.360 nan 0.000 0.449 324 K N 0.126 120.515 120.400 -0.020 0.000 2.097 324 K HA -0.096 4.223 4.320 -0.003 0.000 0.205 324 K C 2.106 178.617 176.600 -0.148 0.000 1.050 324 K CA 1.329 57.603 56.287 -0.022 0.000 0.938 324 K CB 0.003 32.541 32.500 0.063 0.000 0.718 324 K HN 0.222 nan 8.250 nan 0.000 0.442 325 V N -2.056 117.667 119.914 -0.319 0.000 3.573 325 V HA 0.243 4.361 4.120 -0.003 0.000 0.270 325 V C 0.945 176.925 176.094 -0.190 0.000 1.221 325 V CA 0.821 62.793 62.300 -0.546 0.000 1.163 325 V CB -0.609 30.788 31.823 -0.710 0.000 0.847 325 V HN 0.448 nan 8.190 nan 0.000 0.468 326 G N 0.332 109.076 108.800 -0.094 0.000 2.132 326 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.234 326 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.234 326 G C -0.079 174.808 174.900 -0.022 0.000 0.989 326 G CA 0.243 45.323 45.100 -0.035 0.000 0.676 326 G HN 0.627 nan 8.290 nan 0.000 0.522 327 L N 0.043 121.249 121.223 -0.027 0.000 2.461 327 L HA 0.399 4.737 4.340 -0.003 0.000 0.272 327 L C 1.219 178.085 176.870 -0.007 0.000 1.197 327 L CA -0.944 53.890 54.840 -0.010 0.000 0.836 327 L CB 0.470 42.526 42.059 -0.006 0.000 1.105 327 L HN 0.192 nan 8.230 nan 0.000 0.477 328 L N 3.925 125.147 121.223 -0.002 0.000 2.477 328 L HA 0.174 4.513 4.340 -0.003 0.000 0.272 328 L C -0.301 176.566 176.870 -0.004 0.000 1.157 328 L CA 0.639 55.478 54.840 -0.002 0.000 0.889 328 L CB 0.012 42.071 42.059 -0.000 0.000 1.158 328 L HN 0.321 nan 8.230 nan 0.000 0.473 329 L N 7.314 128.534 121.223 -0.004 0.000 2.334 329 L HA 0.495 4.834 4.340 -0.003 0.000 0.277 329 L C -1.320 175.547 176.870 -0.004 0.000 1.075 329 L CA -1.734 53.103 54.840 -0.005 0.000 0.804 329 L CB 0.537 42.592 42.059 -0.006 0.000 1.174 329 L HN 0.663 nan 8.230 nan 0.000 0.438 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 330 P CB 0.000 31.697 31.700 -0.005 0.000 0.726