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 2j4r_1_B DATA FIRST_RESID 7 DATA SEQUENCE PIMRVASIDI GSNSVRLTIA QIKDGKLSII LERGRITSLG TKVKETGRLQ DATA SEQUENCE EDRIEETIQV LKEYKKLIDE FKVERVKAVA TEAIRRAKNA EEFLERVKRE DATA SEQUENCE VGLVVEVITP EQEGRYAYLA VAYSLKPEGE VCVVDQGGGS TEYVFGKGYK DATA SEQUENCE VREVISLPIG IVNLTETFFK QDPPTEEEVK RFFEFLEKEL SKVKKPVDTI DATA SEQUENCE VGLGGTITTL AALEYNVYPY DPQKVHGKVL TYGQIKKWFD TFKEIPSEER DATA SEQUENCE SKRFRQVEDR RAKVILAGIG IFLKTLEIFE KDCLIVSDWG LREGVLVSEV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.306 177.300 0.010 0.000 1.155 7 P CA 0.000 63.105 63.100 0.009 0.000 0.800 7 P CB 0.000 31.706 31.700 0.009 0.000 0.726 8 I N 2.210 122.787 120.570 0.012 0.000 2.648 8 I HA 0.289 4.454 4.170 -0.008 0.000 0.284 8 I C 0.259 176.384 176.117 0.014 0.000 1.153 8 I CA 0.364 61.673 61.300 0.014 0.000 1.426 8 I CB 0.483 38.493 38.000 0.016 0.000 1.381 8 I HN 0.135 nan 8.210 nan 0.000 0.571 9 M N 6.433 126.041 119.600 0.013 0.000 2.501 9 M HA 0.510 4.985 4.480 -0.008 0.000 0.293 9 M C -1.415 174.892 176.300 0.012 0.000 1.192 9 M CA -0.559 54.748 55.300 0.012 0.000 0.886 9 M CB 2.241 34.844 32.600 0.005 0.000 1.710 9 M HN 0.455 nan 8.290 nan 0.000 0.457 10 R N 2.263 122.774 120.500 0.017 0.000 2.514 10 R HA 0.727 5.063 4.340 -0.008 0.000 0.301 10 R C -1.303 174.991 176.300 -0.010 0.000 0.962 10 R CA -0.893 55.217 56.100 0.016 0.000 0.882 10 R CB 2.029 32.365 30.300 0.059 0.000 1.143 10 R HN 0.585 nan 8.270 nan 0.000 0.452 11 V N -0.507 119.383 119.914 -0.039 0.000 2.540 11 V HA 0.868 4.984 4.120 -0.008 0.000 0.302 11 V C -0.229 175.807 176.094 -0.096 0.000 1.035 11 V CA -1.005 61.259 62.300 -0.059 0.000 0.873 11 V CB 1.639 33.424 31.823 -0.064 0.000 0.992 11 V HN 0.856 nan 8.190 nan 0.000 0.428 12 A N 3.313 126.074 122.820 -0.097 0.000 2.312 12 A HA 0.924 5.239 4.320 -0.008 0.000 0.328 12 A C 0.070 177.571 177.584 -0.138 0.000 1.158 12 A CA -0.195 51.761 52.037 -0.136 0.000 0.821 12 A CB 1.615 20.541 19.000 -0.122 0.000 1.170 12 A HN 1.702 nan 8.150 nan 0.000 0.490 13 S N 0.680 116.275 115.700 -0.175 0.000 2.547 13 S HA 0.667 5.133 4.470 -0.008 0.000 0.281 13 S C -1.177 173.319 174.600 -0.173 0.000 1.118 13 S CA -0.447 57.647 58.200 -0.177 0.000 0.947 13 S CB 0.936 64.005 63.200 -0.218 0.000 1.053 13 S HN 1.850 nan 8.310 nan 0.000 0.482 14 I N 3.072 123.568 120.570 -0.123 0.000 2.656 14 I HA 0.735 4.900 4.170 -0.008 0.000 0.292 14 I C -2.044 174.046 176.117 -0.045 0.000 1.144 14 I CA -0.514 60.745 61.300 -0.068 0.000 1.038 14 I CB 2.385 40.402 38.000 0.028 0.000 1.244 14 I HN 0.727 nan 8.210 nan 0.000 0.420 15 D N 6.859 127.245 120.400 -0.023 0.000 2.787 15 D HA 0.331 4.966 4.640 -0.008 0.000 0.246 15 D C -1.077 175.240 176.300 0.028 0.000 1.150 15 D CA -0.298 53.692 54.000 -0.017 0.000 0.864 15 D CB 2.104 42.868 40.800 -0.061 0.000 1.481 15 D HN 0.425 nan 8.370 nan 0.000 0.509 16 I N 2.160 122.757 120.570 0.045 0.000 2.291 16 I HA 0.386 4.551 4.170 -0.008 0.000 0.292 16 I C 1.171 177.299 176.117 0.018 0.000 1.064 16 I CA 0.059 61.393 61.300 0.056 0.000 1.269 16 I CB 1.127 39.193 38.000 0.110 0.000 1.418 16 I HN 0.532 nan 8.210 nan 0.000 0.485 17 G N 2.916 111.719 108.800 0.005 0.000 2.531 17 G HA2 0.402 4.357 3.960 -0.008 0.000 0.313 17 G HA3 0.402 4.357 3.960 -0.008 0.000 0.313 17 G C 0.791 175.675 174.900 -0.027 0.000 1.238 17 G CA -0.039 45.055 45.100 -0.010 0.000 0.994 17 G HN 0.558 nan 8.290 nan 0.000 0.493 18 S N -1.497 114.186 115.700 -0.029 0.000 2.489 18 S HA -0.066 4.399 4.470 -0.008 0.000 0.228 18 S C 1.423 176.003 174.600 -0.034 0.000 0.995 18 S CA 1.164 59.340 58.200 -0.040 0.000 0.934 18 S CB -0.117 63.064 63.200 -0.032 0.000 0.771 18 S HN 0.645 nan 8.310 nan 0.000 0.522 19 N N 0.629 119.316 118.700 -0.023 0.000 2.684 19 N HA 0.096 4.831 4.740 -0.008 0.000 0.220 19 N C 0.249 175.751 175.510 -0.013 0.000 1.037 19 N CA 0.707 53.746 53.050 -0.018 0.000 0.975 19 N CB 0.767 39.246 38.487 -0.014 0.000 1.426 19 N HN 0.497 nan 8.380 nan 0.000 0.450 20 S N -0.209 115.487 115.700 -0.006 0.000 2.715 20 S HA 0.645 5.111 4.470 -0.008 0.000 0.307 20 S C -0.736 173.878 174.600 0.023 0.000 1.119 20 S CA -0.657 57.548 58.200 0.008 0.000 0.937 20 S CB 2.366 65.573 63.200 0.012 0.000 1.150 20 S HN -0.102 nan 8.310 nan 0.000 0.521 21 V N 1.359 121.306 119.914 0.056 0.000 2.409 21 V HA 0.535 4.650 4.120 -0.008 0.000 0.290 21 V C -0.261 175.972 176.094 0.232 0.000 1.017 21 V CA -0.556 61.809 62.300 0.109 0.000 0.841 21 V CB 1.009 32.871 31.823 0.065 0.000 1.003 21 V HN 0.833 nan 8.190 nan 0.000 0.426 22 R N 3.060 123.646 120.500 0.142 0.000 2.668 22 R HA 0.811 5.146 4.340 -0.008 0.000 0.279 22 R C -1.160 175.065 176.300 -0.124 0.000 0.976 22 R CA -0.752 55.369 56.100 0.035 0.000 0.978 22 R CB 1.978 32.244 30.300 -0.056 0.000 1.133 22 R HN 0.563 nan 8.270 nan 0.000 0.484 23 L N 0.243 121.194 121.223 -0.454 0.000 2.385 23 L HA 0.572 4.907 4.340 -0.008 0.000 0.273 23 L C -1.348 175.261 176.870 -0.436 0.000 0.990 23 L CA 0.174 54.646 54.840 -0.612 0.000 0.821 23 L CB 2.525 43.790 42.059 -1.323 0.000 1.279 23 L HN 0.562 nan 8.230 nan 0.000 0.412 24 T N 6.239 120.585 114.554 -0.347 0.000 2.928 24 T HA 0.632 4.977 4.350 -0.008 0.000 0.296 24 T C -0.599 173.928 174.700 -0.287 0.000 1.000 24 T CA -0.131 61.785 62.100 -0.308 0.000 0.989 24 T CB 0.976 69.667 68.868 -0.294 0.000 1.005 24 T HN 0.459 nan 8.240 nan 0.000 0.442 25 I N 2.611 123.006 120.570 -0.292 0.000 2.389 25 I HA 0.738 4.903 4.170 -0.008 0.000 0.288 25 I C 0.135 176.144 176.117 -0.180 0.000 0.999 25 I CA -0.896 60.248 61.300 -0.261 0.000 1.129 25 I CB 1.567 39.330 38.000 -0.394 0.000 1.288 25 I HN 0.698 nan 8.210 nan 0.000 0.444 26 A N 5.468 128.210 122.820 -0.130 0.000 2.386 26 A HA 0.762 5.077 4.320 -0.008 0.000 0.308 26 A C -0.978 176.586 177.584 -0.034 0.000 1.128 26 A CA -0.594 51.395 52.037 -0.080 0.000 0.789 26 A CB 1.932 20.870 19.000 -0.102 0.000 1.325 26 A HN 0.695 nan 8.150 nan 0.000 0.437 27 Q N 0.296 120.095 119.800 -0.002 0.000 2.330 27 Q HA 0.568 4.903 4.340 -0.008 0.000 0.269 27 Q C -1.809 174.201 176.000 0.017 0.000 1.022 27 Q CA -0.596 55.218 55.803 0.018 0.000 0.796 27 Q CB 1.628 30.392 28.738 0.042 0.000 1.271 27 Q HN 0.674 nan 8.270 nan 0.000 0.450 28 I N 4.118 124.694 120.570 0.010 0.000 2.307 28 I HA 0.313 4.478 4.170 -0.008 0.000 0.287 28 I C -1.362 174.771 176.117 0.026 0.000 1.054 28 I CA -0.078 61.231 61.300 0.015 0.000 1.218 28 I CB 0.675 38.674 38.000 -0.003 0.000 1.398 28 I HN 0.490 nan 8.210 nan 0.000 0.475 29 K N 7.436 127.860 120.400 0.040 0.000 2.425 29 K HA 0.248 4.563 4.320 -0.008 0.000 0.259 29 K C -0.755 175.872 176.600 0.045 0.000 0.978 29 K CA -0.452 55.857 56.287 0.038 0.000 0.883 29 K CB 0.659 33.181 32.500 0.037 0.000 1.110 29 K HN 0.773 nan 8.250 nan 0.000 0.436 30 D N 4.114 124.536 120.400 0.037 0.000 3.359 30 D HA -0.212 4.423 4.640 -0.008 0.000 0.212 30 D C 0.545 176.878 176.300 0.055 0.000 1.160 30 D CA 1.551 55.574 54.000 0.039 0.000 1.008 30 D CB -1.182 39.637 40.800 0.032 0.000 0.809 30 D HN 0.971 nan 8.370 nan 0.000 0.387 31 G N 1.893 110.731 108.800 0.064 0.000 2.216 31 G HA2 -0.406 3.549 3.960 -0.008 0.000 0.269 31 G HA3 -0.406 3.549 3.960 -0.008 0.000 0.269 31 G C 0.380 175.370 174.900 0.150 0.000 0.981 31 G CA 1.270 46.428 45.100 0.097 0.000 0.658 31 G HN 0.913 nan 8.290 nan 0.000 0.539 32 K N -0.229 120.248 120.400 0.129 0.000 2.274 32 K HA 0.712 5.027 4.320 -0.008 0.000 0.262 32 K C -0.686 176.009 176.600 0.158 0.000 0.961 32 K CA -1.081 55.306 56.287 0.167 0.000 0.833 32 K CB 1.071 33.636 32.500 0.109 0.000 1.102 32 K HN 0.212 nan 8.250 nan 0.000 0.436 33 L N 4.007 125.370 121.223 0.233 0.000 2.287 33 L HA 0.582 4.917 4.340 -0.008 0.000 0.287 33 L C -1.331 175.634 176.870 0.158 0.000 1.022 33 L CA 0.221 55.118 54.840 0.096 0.000 0.814 33 L CB 1.365 43.331 42.059 -0.156 0.000 1.217 33 L HN 0.753 nan 8.230 nan 0.000 0.420 34 S N 5.714 121.473 115.700 0.099 0.000 2.557 34 S HA 0.633 5.098 4.470 -0.008 0.000 0.291 34 S C -0.530 174.106 174.600 0.060 0.000 1.116 34 S CA -0.872 57.393 58.200 0.109 0.000 0.992 34 S CB 1.462 64.717 63.200 0.092 0.000 1.028 34 S HN 0.404 nan 8.310 nan 0.000 0.484 35 I N 3.883 124.489 120.570 0.061 0.000 2.517 35 I HA 0.136 4.301 4.170 -0.008 0.000 0.285 35 I C 1.283 177.401 176.117 0.001 0.000 1.106 35 I CA -0.357 60.939 61.300 -0.007 0.000 1.402 35 I CB -0.007 37.976 38.000 -0.028 0.000 1.399 35 I HN 0.889 nan 8.210 nan 0.000 0.535 36 I N 3.974 124.535 120.570 -0.015 0.000 4.035 36 I HA 0.300 4.466 4.170 -0.008 0.000 0.321 36 I C 0.107 176.223 176.117 -0.002 0.000 1.289 36 I CA 0.281 61.599 61.300 0.030 0.000 1.236 36 I CB 0.665 38.730 38.000 0.109 0.000 1.076 36 I HN 0.363 nan 8.210 nan 0.000 0.418 37 L N 1.069 122.218 121.223 -0.123 0.000 2.466 37 L HA 0.625 4.960 4.340 -0.008 0.000 0.258 37 L C -1.450 175.289 176.870 -0.218 0.000 0.973 37 L CA -0.205 54.516 54.840 -0.198 0.000 0.826 37 L CB 2.262 44.045 42.059 -0.460 0.000 1.372 37 L HN 0.250 nan 8.230 nan 0.000 0.409 38 E N 3.316 123.404 120.200 -0.186 0.000 2.343 38 E HA 0.622 4.967 4.350 -0.008 0.000 0.286 38 E C -1.668 174.833 176.600 -0.166 0.000 0.915 38 E CA -0.588 55.698 56.400 -0.189 0.000 0.784 38 E CB 1.426 31.048 29.700 -0.130 0.000 1.251 38 E HN 0.657 nan 8.360 nan 0.000 0.407 39 R N 1.957 122.325 120.500 -0.220 0.000 2.680 39 R HA 0.718 5.053 4.340 -0.008 0.000 0.269 39 R C -1.035 175.215 176.300 -0.084 0.000 1.026 39 R CA -1.103 54.913 56.100 -0.140 0.000 0.889 39 R CB 2.377 32.600 30.300 -0.129 0.000 1.241 39 R HN 0.520 nan 8.270 nan 0.000 0.463 40 G N 1.253 110.082 108.800 0.049 0.000 2.706 40 G HA2 0.639 4.594 3.960 -0.008 0.000 0.297 40 G HA3 0.639 4.594 3.960 -0.008 0.000 0.297 40 G C -1.362 173.610 174.900 0.121 0.000 1.403 40 G CA -0.559 44.607 45.100 0.109 0.000 0.954 40 G HN 0.156 nan 8.290 nan 0.000 0.500 41 R N 0.663 121.232 120.500 0.116 0.000 2.651 41 R HA 0.389 4.724 4.340 -0.008 0.000 0.278 41 R C -0.880 175.433 176.300 0.022 0.000 1.010 41 R CA -0.903 55.228 56.100 0.051 0.000 0.896 41 R CB 2.077 32.388 30.300 0.019 0.000 1.211 41 R HN 0.534 nan 8.270 nan 0.000 0.456 42 I N 2.224 122.799 120.570 0.009 0.000 2.308 42 I HA 0.096 4.261 4.170 -0.008 0.000 0.293 42 I C 1.493 177.604 176.117 -0.010 0.000 1.078 42 I CA 0.096 61.395 61.300 -0.001 0.000 1.292 42 I CB 1.127 39.126 38.000 -0.001 0.000 1.423 42 I HN 0.696 nan 8.210 nan 0.000 0.493 43 T N -0.475 114.069 114.554 -0.017 0.000 3.001 43 T HA 0.050 4.395 4.350 -0.008 0.000 0.251 43 T C 0.781 175.464 174.700 -0.028 0.000 1.040 43 T CA -0.101 61.985 62.100 -0.024 0.000 0.985 43 T CB 0.081 68.932 68.868 -0.028 0.000 1.011 43 T HN 0.484 nan 8.240 nan 0.000 0.509 44 S N 1.467 117.150 115.700 -0.028 0.000 3.484 44 S HA -0.107 4.358 4.470 -0.008 0.000 0.384 44 S C -0.261 174.310 174.600 -0.048 0.000 0.932 44 S CA 0.030 58.211 58.200 -0.032 0.000 1.293 44 S CB -2.188 60.998 63.200 -0.024 0.000 0.919 44 S HN 0.615 nan 8.310 nan 0.000 0.540 45 L N 0.531 121.712 121.223 -0.070 0.000 2.363 45 L HA 0.623 4.958 4.340 -0.008 0.000 0.286 45 L C 1.313 178.133 176.870 -0.083 0.000 1.106 45 L CA 0.828 55.608 54.840 -0.101 0.000 0.859 45 L CB 0.281 42.234 42.059 -0.176 0.000 1.223 45 L HN 0.439 nan 8.230 nan 0.000 0.446 46 G N 0.245 109.007 108.800 -0.064 0.000 2.371 46 G HA2 -0.092 3.863 3.960 -0.008 0.000 0.177 46 G HA3 -0.092 3.863 3.960 -0.008 0.000 0.177 46 G C 0.839 175.715 174.900 -0.040 0.000 1.427 46 G CA 0.005 45.076 45.100 -0.049 0.000 0.739 46 G HN 0.413 nan 8.290 nan 0.000 1.033 47 T N 1.379 115.910 114.554 -0.037 0.000 4.036 47 T HA 0.141 4.486 4.350 -0.008 0.000 0.251 47 T C 1.870 176.553 174.700 -0.029 0.000 0.981 47 T CA 0.621 62.704 62.100 -0.029 0.000 0.945 47 T CB -0.404 68.449 68.868 -0.024 0.000 1.186 47 T HN 0.092 nan 8.240 nan 0.000 0.658 48 K N 0.177 120.557 120.400 -0.033 0.000 2.067 48 K HA 0.164 4.479 4.320 -0.008 0.000 0.203 48 K C 2.112 178.700 176.600 -0.021 0.000 1.048 48 K CA 0.461 56.730 56.287 -0.031 0.000 0.954 48 K CB -0.949 31.528 32.500 -0.038 0.000 0.737 48 K HN 0.233 nan 8.250 nan 0.000 0.444 49 V N 1.488 121.391 119.914 -0.018 0.000 2.380 49 V HA -0.266 3.849 4.120 -0.008 0.000 0.251 49 V C 1.087 177.174 176.094 -0.012 0.000 1.063 49 V CA 1.671 63.964 62.300 -0.013 0.000 1.055 49 V CB -0.130 31.687 31.823 -0.010 0.000 0.657 49 V HN 0.247 nan 8.190 nan 0.000 0.455 50 K N 0.377 120.769 120.400 -0.014 0.000 3.017 50 K HA -0.045 4.270 4.320 -0.008 0.000 0.359 50 K C 0.671 177.264 176.600 -0.012 0.000 1.033 50 K CA 0.127 56.407 56.287 -0.013 0.000 1.190 50 K CB -0.644 31.848 32.500 -0.013 0.000 1.083 50 K HN 0.349 nan 8.250 nan 0.000 0.470 51 E N 2.321 122.513 120.200 -0.012 0.000 2.406 51 E HA -0.077 4.268 4.350 -0.008 0.000 0.247 51 E C 0.645 177.238 176.600 -0.012 0.000 1.160 51 E CA 0.598 56.991 56.400 -0.011 0.000 0.950 51 E CB -0.396 29.298 29.700 -0.010 0.000 0.993 51 E HN 0.561 nan 8.360 nan 0.000 0.472 52 T N 1.873 116.421 114.554 -0.011 0.000 2.840 52 T HA -0.397 3.948 4.350 -0.008 0.000 0.249 52 T C 1.761 176.453 174.700 -0.013 0.000 1.078 52 T CA 2.032 64.125 62.100 -0.011 0.000 1.148 52 T CB -1.598 67.266 68.868 -0.007 0.000 0.824 52 T HN 0.669 nan 8.240 nan 0.000 0.490 53 G N 4.318 113.111 108.800 -0.012 0.000 3.652 53 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.270 53 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.270 53 G C 0.575 175.465 174.900 -0.017 0.000 0.886 53 G CA 3.362 48.455 45.100 -0.012 0.000 0.746 53 G HN 1.388 nan 8.290 nan 0.000 1.316 54 R N -4.099 116.384 120.500 -0.028 0.000 4.212 54 R HA 0.031 4.366 4.340 -0.008 0.000 0.246 54 R C -1.010 175.252 176.300 -0.065 0.000 0.860 54 R CA -0.743 55.330 56.100 -0.044 0.000 0.691 54 R CB -0.765 29.515 30.300 -0.034 0.000 1.874 54 R HN 0.690 nan 8.270 nan 0.000 0.408 55 L N 2.786 123.950 121.223 -0.099 0.000 2.601 55 L HA 0.074 4.409 4.340 -0.008 0.000 0.277 55 L C 0.146 176.973 176.870 -0.071 0.000 1.219 55 L CA 0.883 55.639 54.840 -0.139 0.000 0.915 55 L CB -0.571 41.347 42.059 -0.234 0.000 1.160 55 L HN 0.439 nan 8.230 nan 0.000 0.494 56 Q N 1.871 121.631 119.800 -0.065 0.000 2.288 56 Q HA 0.121 4.456 4.340 -0.008 0.000 0.254 56 Q C 0.957 176.946 176.000 -0.018 0.000 0.932 56 Q CA -0.304 55.479 55.803 -0.034 0.000 0.902 56 Q CB 0.820 29.539 28.738 -0.033 0.000 1.203 56 Q HN 0.396 nan 8.270 nan 0.000 0.415 57 E N 2.224 122.423 120.200 -0.001 0.000 2.070 57 E HA -0.263 4.083 4.350 -0.008 0.000 0.197 57 E C 1.020 177.627 176.600 0.012 0.000 1.004 57 E CA 2.094 58.502 56.400 0.014 0.000 0.805 57 E CB 0.066 29.774 29.700 0.013 0.000 0.744 57 E HN 0.817 nan 8.360 nan 0.000 0.451 58 D N -0.520 119.881 120.400 0.002 0.000 2.144 58 D HA -0.204 4.431 4.640 -0.008 0.000 0.199 58 D C 1.655 177.953 176.300 -0.003 0.000 0.984 58 D CA 0.851 54.850 54.000 -0.001 0.000 0.834 58 D CB -0.278 40.519 40.800 -0.005 0.000 0.955 58 D HN 0.091 nan 8.370 nan 0.000 0.465 59 R N 0.575 121.068 120.500 -0.013 0.000 2.073 59 R HA 0.108 4.443 4.340 -0.008 0.000 0.229 59 R C 2.722 179.016 176.300 -0.010 0.000 1.120 59 R CA 0.217 56.303 56.100 -0.024 0.000 0.967 59 R CB -0.807 29.464 30.300 -0.048 0.000 0.862 59 R HN 0.378 nan 8.270 nan 0.000 0.436 60 I N 0.810 121.385 120.570 0.009 0.000 2.127 60 I HA -0.275 3.890 4.170 -0.008 0.000 0.241 60 I C 2.434 178.621 176.117 0.117 0.000 1.075 60 I CA 1.417 62.775 61.300 0.095 0.000 1.334 60 I CB -0.303 37.781 38.000 0.141 0.000 1.040 60 I HN 0.098 nan 8.210 nan 0.000 0.405 61 E N 1.244 121.482 120.200 0.062 0.000 2.038 61 E HA -0.294 4.051 4.350 -0.008 0.000 0.195 61 E C 2.025 178.635 176.600 0.017 0.000 1.000 61 E CA 1.717 58.139 56.400 0.036 0.000 0.803 61 E CB -0.180 29.531 29.700 0.018 0.000 0.750 61 E HN 0.342 nan 8.360 nan 0.000 0.448 62 E N -1.157 119.046 120.200 0.006 0.000 2.171 62 E HA -0.198 4.148 4.350 -0.008 0.000 0.197 62 E C 1.717 178.303 176.600 -0.023 0.000 0.997 62 E CA 1.665 58.057 56.400 -0.013 0.000 0.810 62 E CB -0.026 29.665 29.700 -0.015 0.000 0.738 62 E HN 0.293 nan 8.360 nan 0.000 0.467 63 T N 0.985 115.544 114.554 0.009 0.000 2.777 63 T HA -0.149 4.196 4.350 -0.008 0.000 0.266 63 T C 1.933 176.631 174.700 -0.003 0.000 1.040 63 T CA 1.363 63.474 62.100 0.018 0.000 1.141 63 T CB -0.296 68.637 68.868 0.107 0.000 0.868 63 T HN 0.366 nan 8.240 nan 0.000 0.444 64 I N 0.730 121.313 120.570 0.023 0.000 2.286 64 I HA -0.127 4.039 4.170 -0.008 0.000 0.248 64 I C 2.245 178.320 176.117 -0.071 0.000 1.115 64 I CA 1.473 62.754 61.300 -0.032 0.000 1.392 64 I CB -0.712 37.268 38.000 -0.033 0.000 1.065 64 I HN -0.027 nan 8.210 nan 0.000 0.418 65 Q N 1.333 121.096 119.800 -0.063 0.000 2.030 65 Q HA -0.117 4.218 4.340 -0.008 0.000 0.204 65 Q C 2.618 178.538 176.000 -0.134 0.000 0.986 65 Q CA 2.162 57.920 55.803 -0.075 0.000 0.843 65 Q CB -1.006 27.700 28.738 -0.054 0.000 0.904 65 Q HN 0.595 nan 8.270 nan 0.000 0.420 66 V N 1.176 120.977 119.914 -0.188 0.000 2.282 66 V HA -0.260 3.855 4.120 -0.008 0.000 0.249 66 V C 2.408 178.173 176.094 -0.549 0.000 1.057 66 V CA 1.412 63.488 62.300 -0.373 0.000 1.032 66 V CB -0.649 30.933 31.823 -0.401 0.000 0.645 66 V HN 0.206 nan 8.190 nan 0.000 0.447 67 L N -0.302 120.709 121.223 -0.353 0.000 2.079 67 L HA -0.129 4.206 4.340 -0.008 0.000 0.210 67 L C 2.464 179.260 176.870 -0.124 0.000 1.081 67 L CA 1.705 56.403 54.840 -0.237 0.000 0.752 67 L CB -1.082 40.910 42.059 -0.113 0.000 0.896 67 L HN 0.264 nan 8.230 nan 0.000 0.433 68 K N -0.436 119.900 120.400 -0.105 0.000 2.009 68 K HA -0.238 4.077 4.320 -0.008 0.000 0.210 68 K C 2.074 178.664 176.600 -0.018 0.000 1.049 68 K CA 1.456 57.713 56.287 -0.049 0.000 0.929 68 K CB -0.365 32.108 32.500 -0.046 0.000 0.714 68 K HN 0.219 nan 8.250 nan 0.000 0.440 69 E N 0.363 120.538 120.200 -0.041 0.000 2.038 69 E HA -0.189 4.156 4.350 -0.008 0.000 0.195 69 E C 2.020 178.717 176.600 0.161 0.000 1.000 69 E CA 1.360 57.780 56.400 0.034 0.000 0.803 69 E CB -0.311 29.396 29.700 0.013 0.000 0.750 69 E HN 0.252 nan 8.360 nan 0.000 0.448 70 Y N 0.686 120.972 120.300 -0.024 0.000 2.151 70 Y HA -0.192 4.353 4.550 -0.008 0.000 0.284 70 Y C 2.300 178.178 175.900 -0.036 0.000 1.166 70 Y CA 1.563 59.637 58.100 -0.042 0.000 1.163 70 Y CB -1.166 37.264 38.460 -0.050 0.000 0.974 70 Y HN 0.080 nan 8.280 nan 0.000 0.511 71 K N 1.040 121.526 120.400 0.144 0.000 2.020 71 K HA -0.218 4.098 4.320 -0.008 0.000 0.212 71 K C 2.187 178.827 176.600 0.067 0.000 1.050 71 K CA 1.979 58.309 56.287 0.072 0.000 0.929 71 K CB -0.409 32.113 32.500 0.037 0.000 0.714 71 K HN 0.177 nan 8.250 nan 0.000 0.443 72 K N -0.112 120.330 120.400 0.070 0.000 2.044 72 K HA -0.160 4.155 4.320 -0.008 0.000 0.210 72 K C 1.929 178.590 176.600 0.102 0.000 1.049 72 K CA 1.576 57.906 56.287 0.072 0.000 0.927 72 K CB -0.166 32.373 32.500 0.065 0.000 0.713 72 K HN 0.103 nan 8.250 nan 0.000 0.443 73 L N 1.324 122.613 121.223 0.110 0.000 2.012 73 L HA -0.190 4.145 4.340 -0.008 0.000 0.210 73 L C 2.448 179.394 176.870 0.126 0.000 1.073 73 L CA 1.538 56.453 54.840 0.125 0.000 0.748 73 L CB -1.038 41.022 42.059 0.002 0.000 0.891 73 L HN 0.314 nan 8.230 nan 0.000 0.431 74 I N -0.131 120.461 120.570 0.036 0.000 2.151 74 I HA -0.351 3.814 4.170 -0.008 0.000 0.243 74 I C 2.282 178.464 176.117 0.108 0.000 1.080 74 I CA 1.475 62.789 61.300 0.023 0.000 1.339 74 I CB -0.297 37.703 38.000 0.001 0.000 1.039 74 I HN 0.317 nan 8.210 nan 0.000 0.409 75 D N 0.279 120.737 120.400 0.098 0.000 2.097 75 D HA -0.217 4.418 4.640 -0.008 0.000 0.197 75 D C 1.976 178.343 176.300 0.113 0.000 0.984 75 D CA 1.095 55.147 54.000 0.087 0.000 0.826 75 D CB -0.384 40.450 40.800 0.056 0.000 0.973 75 D HN 0.397 nan 8.370 nan 0.000 0.460 76 E N -0.317 119.967 120.200 0.141 0.000 2.233 76 E HA -0.212 4.133 4.350 -0.008 0.000 0.199 76 E C 1.417 178.054 176.600 0.061 0.000 1.004 76 E CA 0.914 57.378 56.400 0.107 0.000 0.819 76 E CB -0.057 29.739 29.700 0.160 0.000 0.738 76 E HN 0.208 nan 8.360 nan 0.000 0.478 77 F N 0.237 120.181 119.950 -0.011 0.000 2.754 77 F HA 0.219 4.741 4.527 -0.008 0.000 0.297 77 F C 0.350 176.142 175.800 -0.015 0.000 1.122 77 F CA 0.377 58.367 58.000 -0.016 0.000 1.400 77 F CB 0.372 39.358 39.000 -0.024 0.000 1.117 77 F HN -0.187 nan 8.300 nan 0.000 0.587 78 K N 0.711 121.194 120.400 0.139 0.000 3.619 78 K HA -0.133 4.182 4.320 -0.008 0.000 0.275 78 K C -0.487 176.160 176.600 0.078 0.000 0.993 78 K CA 0.390 56.721 56.287 0.074 0.000 0.787 78 K CB -1.988 30.532 32.500 0.034 0.000 1.431 78 K HN 0.161 nan 8.250 nan 0.000 0.451 79 V N -1.065 118.896 119.914 0.078 0.000 2.461 79 V HA 0.166 4.282 4.120 -0.008 0.000 0.275 79 V C 1.376 177.483 176.094 0.022 0.000 1.047 79 V CA -0.329 61.998 62.300 0.046 0.000 0.955 79 V CB 1.645 33.479 31.823 0.018 0.000 0.988 79 V HN 0.325 nan 8.190 nan 0.000 0.471 80 E N 4.035 124.245 120.200 0.016 0.000 2.023 80 E HA -0.057 4.288 4.350 -0.008 0.000 0.196 80 E C 0.589 177.190 176.600 0.001 0.000 1.003 80 E CA 1.780 58.185 56.400 0.008 0.000 0.809 80 E CB -0.058 29.646 29.700 0.006 0.000 0.755 80 E HN 0.829 nan 8.360 nan 0.000 0.449 81 R N -0.080 120.416 120.500 -0.006 0.000 2.534 81 R HA 0.568 4.904 4.340 -0.008 0.000 0.301 81 R C -1.382 174.904 176.300 -0.023 0.000 0.961 81 R CA -0.572 55.522 56.100 -0.011 0.000 0.871 81 R CB 2.717 33.011 30.300 -0.010 0.000 1.170 81 R HN -0.008 nan 8.270 nan 0.000 0.446 82 V N 2.521 122.421 119.914 -0.023 0.000 2.656 82 V HA 0.600 4.715 4.120 -0.008 0.000 0.307 82 V C -1.451 174.623 176.094 -0.033 0.000 1.051 82 V CA -0.705 61.573 62.300 -0.036 0.000 0.893 82 V CB 1.946 33.751 31.823 -0.031 0.000 0.999 82 V HN 0.674 nan 8.190 nan 0.000 0.426 83 K N 5.279 125.648 120.400 -0.051 0.000 2.345 83 K HA 0.883 5.198 4.320 -0.008 0.000 0.255 83 K C -0.871 175.693 176.600 -0.061 0.000 0.934 83 K CA 0.187 56.446 56.287 -0.047 0.000 0.801 83 K CB 1.882 34.348 32.500 -0.057 0.000 1.137 83 K HN 1.076 nan 8.250 nan 0.000 0.424 84 A N 3.446 126.244 122.820 -0.036 0.000 2.343 84 A HA 0.719 5.034 4.320 -0.008 0.000 0.316 84 A C -0.941 176.633 177.584 -0.016 0.000 1.104 84 A CA -0.490 51.531 52.037 -0.027 0.000 0.768 84 A CB 0.883 19.881 19.000 -0.004 0.000 1.213 84 A HN 0.761 nan 8.150 nan 0.000 0.456 85 V N -1.150 118.748 119.914 -0.025 0.000 3.074 85 V HA 1.022 5.138 4.120 -0.008 0.000 0.314 85 V C -0.169 175.939 176.094 0.023 0.000 1.117 85 V CA -0.472 61.825 62.300 -0.004 0.000 1.014 85 V CB 1.518 33.313 31.823 -0.047 0.000 1.057 85 V HN 1.993 nan 8.190 nan 0.000 0.438 86 A N 1.619 124.465 122.820 0.044 0.000 2.422 86 A HA 0.925 5.240 4.320 -0.008 0.000 0.302 86 A C -0.205 177.403 177.584 0.038 0.000 1.041 86 A CA -0.072 51.996 52.037 0.052 0.000 0.708 86 A CB 1.743 20.799 19.000 0.094 0.000 1.257 86 A HN 1.766 nan 8.150 nan 0.000 0.414 87 T N 0.032 114.599 114.554 0.022 0.000 2.856 87 T HA 0.552 4.898 4.350 -0.008 0.000 0.283 87 T C -0.394 174.312 174.700 0.010 0.000 1.008 87 T CA -0.697 61.416 62.100 0.022 0.000 0.997 87 T CB 1.182 70.062 68.868 0.020 0.000 0.992 87 T HN 0.715 nan 8.240 nan 0.000 0.454 88 E N 1.130 121.340 120.200 0.017 0.000 0.833 88 E HA -0.154 4.191 4.350 -0.008 0.000 0.226 88 E C 0.760 177.358 176.600 -0.004 0.000 0.613 88 E CA 0.881 57.287 56.400 0.011 0.000 0.673 88 E CB -1.849 27.862 29.700 0.018 0.000 0.966 88 E HN 1.062 nan 8.360 nan 0.000 0.262 89 A N 0.847 123.656 122.820 -0.018 0.000 2.076 89 A HA 0.127 4.442 4.320 -0.008 0.000 0.163 89 A C 1.378 178.923 177.584 -0.065 0.000 2.134 89 A CA 0.160 52.173 52.037 -0.038 0.000 1.550 89 A CB -0.302 18.671 19.000 -0.044 0.000 1.518 89 A HN 0.280 nan 8.150 nan 0.000 0.301 90 I N 0.962 121.496 120.570 -0.060 0.000 2.927 90 I HA -0.047 4.118 4.170 -0.008 0.000 0.268 90 I C 2.431 178.535 176.117 -0.023 0.000 1.153 90 I CA 1.140 62.392 61.300 -0.081 0.000 1.459 90 I CB 0.013 37.974 38.000 -0.064 0.000 1.149 90 I HN 0.525 nan 8.210 nan 0.000 0.443 91 R N 0.857 121.357 120.500 -0.000 0.000 2.235 91 R HA -0.047 4.289 4.340 -0.008 0.000 0.213 91 R C 1.743 178.047 176.300 0.007 0.000 1.059 91 R CA 0.898 57.007 56.100 0.015 0.000 0.997 91 R CB -0.377 29.937 30.300 0.023 0.000 0.884 91 R HN 0.243 nan 8.270 nan 0.000 0.462 92 R N 0.687 121.183 120.500 -0.006 0.000 2.290 92 R HA 0.274 4.609 4.340 -0.008 0.000 0.197 92 R C 0.175 176.466 176.300 -0.015 0.000 0.913 92 R CA 0.308 56.404 56.100 -0.007 0.000 1.040 92 R CB 0.651 30.945 30.300 -0.010 0.000 0.992 92 R HN 0.158 nan 8.270 nan 0.000 0.500 93 A N 1.745 124.549 122.820 -0.026 0.000 2.409 93 A HA 0.064 4.379 4.320 -0.008 0.000 0.262 93 A C 1.027 178.605 177.584 -0.010 0.000 1.113 93 A CA -0.241 51.776 52.037 -0.034 0.000 0.790 93 A CB 0.561 19.517 19.000 -0.072 0.000 1.046 93 A HN 0.207 nan 8.150 nan 0.000 0.496 94 K N 1.926 122.321 120.400 -0.007 0.000 2.103 94 K HA -0.207 4.109 4.320 -0.008 0.000 0.207 94 K C 0.810 177.420 176.600 0.016 0.000 1.048 94 K CA 2.075 58.365 56.287 0.004 0.000 0.930 94 K CB -0.113 32.388 32.500 0.002 0.000 0.716 94 K HN 0.893 nan 8.250 nan 0.000 0.444 95 N N -0.422 118.290 118.700 0.020 0.000 2.279 95 N HA 0.134 4.869 4.740 -0.008 0.000 0.226 95 N C 0.899 176.461 175.510 0.086 0.000 1.126 95 N CA 0.415 53.493 53.050 0.046 0.000 0.846 95 N CB 0.700 39.216 38.487 0.049 0.000 1.050 95 N HN 0.189 nan 8.380 nan 0.000 0.502 96 A N 1.220 124.083 122.820 0.071 0.000 1.894 96 A HA -0.362 3.953 4.320 -0.008 0.000 0.220 96 A C 2.102 179.793 177.584 0.179 0.000 1.237 96 A CA 2.108 54.218 52.037 0.122 0.000 0.660 96 A CB -1.096 17.951 19.000 0.079 0.000 0.835 96 A HN 0.627 nan 8.150 nan 0.000 0.461 97 E N -0.753 119.509 120.200 0.104 0.000 2.049 97 E HA -0.320 4.025 4.350 -0.008 0.000 0.198 97 E C 1.999 178.642 176.600 0.073 0.000 1.007 97 E CA 1.865 58.310 56.400 0.076 0.000 0.809 97 E CB -0.236 29.491 29.700 0.046 0.000 0.749 97 E HN 0.598 nan 8.360 nan 0.000 0.450 98 E N -0.125 120.122 120.200 0.079 0.000 2.097 98 E HA -0.231 4.114 4.350 -0.008 0.000 0.196 98 E C 1.731 178.380 176.600 0.082 0.000 1.000 98 E CA 1.616 58.056 56.400 0.066 0.000 0.804 98 E CB -0.573 29.168 29.700 0.068 0.000 0.740 98 E HN 0.454 nan 8.360 nan 0.000 0.454 99 F N 0.184 120.131 119.950 -0.005 0.000 2.102 99 F HA -0.161 4.361 4.527 -0.008 0.000 0.298 99 F C 1.667 177.463 175.800 -0.007 0.000 1.105 99 F CA 1.186 59.181 58.000 -0.007 0.000 1.239 99 F CB -0.260 38.735 39.000 -0.007 0.000 0.991 99 F HN 0.064 nan 8.300 nan 0.000 0.474 100 L N 0.671 121.818 121.223 -0.127 0.000 2.056 100 L HA -0.165 4.170 4.340 -0.008 0.000 0.207 100 L C 2.419 179.173 176.870 -0.192 0.000 1.078 100 L CA 1.997 56.706 54.840 -0.218 0.000 0.749 100 L CB -2.073 39.975 42.059 -0.019 0.000 0.901 100 L HN 0.294 nan 8.230 nan 0.000 0.433 101 E N 0.684 120.821 120.200 -0.106 0.000 2.160 101 E HA -0.252 4.093 4.350 -0.008 0.000 0.195 101 E C 2.367 178.900 176.600 -0.112 0.000 0.991 101 E CA 1.362 57.714 56.400 -0.081 0.000 0.810 101 E CB -0.180 29.497 29.700 -0.039 0.000 0.742 101 E HN 0.342 nan 8.360 nan 0.000 0.466 102 R N -0.477 119.926 120.500 -0.161 0.000 2.119 102 R HA 0.017 4.352 4.340 -0.008 0.000 0.222 102 R C 1.999 178.168 176.300 -0.218 0.000 1.088 102 R CA 1.008 57.010 56.100 -0.163 0.000 0.984 102 R CB 0.032 30.246 30.300 -0.143 0.000 0.884 102 R HN 0.165 nan 8.270 nan 0.000 0.447 103 V N 1.279 120.985 119.914 -0.347 0.000 2.270 103 V HA -0.151 3.964 4.120 -0.008 0.000 0.245 103 V C 1.066 177.053 176.094 -0.177 0.000 1.043 103 V CA 1.380 63.492 62.300 -0.313 0.000 1.014 103 V CB -0.396 31.175 31.823 -0.420 0.000 0.645 103 V HN 0.231 nan 8.190 nan 0.000 0.447 104 K N 1.796 122.102 120.400 -0.157 0.000 2.436 104 K HA 0.015 4.330 4.320 -0.008 0.000 0.275 104 K C 0.523 177.074 176.600 -0.082 0.000 0.999 104 K CA 0.013 56.244 56.287 -0.094 0.000 0.980 104 K CB -0.045 32.410 32.500 -0.076 0.000 0.919 104 K HN 0.511 nan 8.250 nan 0.000 0.484 105 R N 2.565 123.030 120.500 -0.059 0.000 2.728 105 R HA -0.291 4.044 4.340 -0.008 0.000 0.283 105 R C -0.324 175.943 176.300 -0.055 0.000 0.956 105 R CA 1.406 57.478 56.100 -0.048 0.000 0.785 105 R CB -1.876 28.400 30.300 -0.040 0.000 2.035 105 R HN 1.049 nan 8.270 nan 0.000 0.510 106 E N -0.297 119.872 120.200 -0.051 0.000 2.985 106 E HA -0.088 4.257 4.350 -0.008 0.000 0.311 106 E C -0.361 176.207 176.600 -0.052 0.000 0.469 106 E CA 0.607 56.977 56.400 -0.051 0.000 1.253 106 E CB -0.564 29.098 29.700 -0.063 0.000 3.411 106 E HN 0.313 nan 8.360 nan 0.000 0.448 107 V N -0.806 119.074 119.914 -0.057 0.000 3.151 107 V HA 0.373 4.488 4.120 -0.008 0.000 0.235 107 V C 1.115 177.187 176.094 -0.037 0.000 1.501 107 V CA 0.388 62.658 62.300 -0.050 0.000 1.211 107 V CB 1.403 33.184 31.823 -0.070 0.000 1.049 107 V HN 0.454 nan 8.190 nan 0.000 0.455 108 G N 1.535 110.309 108.800 -0.044 0.000 2.204 108 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.244 108 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.244 108 G C -0.695 174.188 174.900 -0.030 0.000 1.062 108 G CA 0.480 45.561 45.100 -0.032 0.000 0.798 108 G HN 0.404 nan 8.290 nan 0.000 0.496 109 L N 0.740 121.937 121.223 -0.043 0.000 2.409 109 L HA 0.740 5.075 4.340 -0.008 0.000 0.272 109 L C 0.324 177.167 176.870 -0.045 0.000 0.980 109 L CA -1.066 53.752 54.840 -0.036 0.000 0.826 109 L CB 2.234 44.274 42.059 -0.032 0.000 1.268 109 L HN 0.640 nan 8.230 nan 0.000 0.407 110 V N 3.167 123.064 119.914 -0.029 0.000 2.432 110 V HA 0.688 4.803 4.120 -0.008 0.000 0.275 110 V C -0.345 175.740 176.094 -0.014 0.000 1.043 110 V CA -0.636 61.649 62.300 -0.025 0.000 0.925 110 V CB 1.272 33.087 31.823 -0.012 0.000 0.985 110 V HN 0.419 nan 8.190 nan 0.000 0.466 111 V N 4.585 124.493 119.914 -0.011 0.000 2.384 111 V HA 0.441 4.556 4.120 -0.008 0.000 0.287 111 V C 0.187 176.301 176.094 0.033 0.000 1.020 111 V CA -0.399 61.911 62.300 0.016 0.000 0.850 111 V CB 1.382 33.227 31.823 0.036 0.000 0.987 111 V HN 1.065 nan 8.190 nan 0.000 0.436 112 E N 4.087 124.310 120.200 0.038 0.000 2.167 112 E HA 0.410 4.755 4.350 -0.008 0.000 0.284 112 E C -0.957 175.679 176.600 0.061 0.000 1.016 112 E CA -0.509 55.921 56.400 0.049 0.000 0.817 112 E CB 1.677 31.411 29.700 0.057 0.000 1.080 112 E HN 0.517 nan 8.360 nan 0.000 0.397 113 V N 6.707 126.658 119.914 0.063 0.000 2.614 113 V HA 0.176 4.292 4.120 -0.008 0.000 0.291 113 V C 0.610 176.744 176.094 0.066 0.000 1.049 113 V CA -0.099 62.239 62.300 0.064 0.000 1.038 113 V CB 0.341 32.200 31.823 0.060 0.000 0.980 113 V HN 0.551 nan 8.190 nan 0.000 0.481 114 I N 1.496 122.110 120.570 0.072 0.000 2.693 114 I HA 0.776 4.941 4.170 -0.008 0.000 0.303 114 I C 0.373 176.532 176.117 0.070 0.000 1.025 114 I CA -0.585 60.767 61.300 0.087 0.000 1.086 114 I CB 2.285 40.370 38.000 0.143 0.000 1.268 114 I HN 0.640 nan 8.210 nan 0.000 0.440 115 T N 0.273 114.865 114.554 0.064 0.000 2.882 115 T HA 0.390 4.735 4.350 -0.008 0.000 0.287 115 T C -1.567 173.167 174.700 0.057 0.000 1.014 115 T CA -1.572 60.558 62.100 0.051 0.000 1.049 115 T CB 1.096 69.987 68.868 0.039 0.000 1.001 115 T HN 0.604 nan 8.240 nan 0.000 0.525 116 P HA -0.057 nan 4.420 nan 0.000 0.220 116 P C 0.994 178.324 177.300 0.049 0.000 1.148 116 P CA 0.987 64.116 63.100 0.050 0.000 0.803 116 P CB 0.176 31.901 31.700 0.042 0.000 0.782 117 E N 0.564 120.789 120.200 0.041 0.000 2.058 117 E HA -0.198 4.148 4.350 -0.008 0.000 0.194 117 E C 2.356 178.969 176.600 0.021 0.000 0.997 117 E CA 1.445 57.863 56.400 0.030 0.000 0.801 117 E CB -0.913 28.801 29.700 0.022 0.000 0.746 117 E HN 0.402 nan 8.360 nan 0.000 0.450 118 Q N 0.275 120.092 119.800 0.027 0.000 2.124 118 Q HA -0.165 4.170 4.340 -0.008 0.000 0.202 118 Q C 2.059 178.122 176.000 0.105 0.000 0.977 118 Q CA 1.322 57.132 55.803 0.011 0.000 0.850 118 Q CB -0.126 28.639 28.738 0.045 0.000 0.901 118 Q HN 0.385 nan 8.270 nan 0.000 0.429 119 E N 0.069 120.359 120.200 0.150 0.000 2.118 119 E HA -0.184 4.161 4.350 -0.008 0.000 0.195 119 E C 2.068 178.764 176.600 0.160 0.000 0.992 119 E CA 0.974 57.486 56.400 0.187 0.000 0.804 119 E CB -0.228 29.537 29.700 0.108 0.000 0.741 119 E HN 0.507 nan 8.360 nan 0.000 0.458 120 G N 1.308 110.164 108.800 0.092 0.000 2.404 120 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.215 120 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.215 120 G C 1.526 176.485 174.900 0.098 0.000 1.174 120 G CA 0.418 45.561 45.100 0.073 0.000 0.780 120 G HN 0.104 nan 8.290 nan 0.000 0.537 121 R N -0.868 119.649 120.500 0.029 0.000 2.091 121 R HA -0.093 4.243 4.340 -0.008 0.000 0.238 121 R C 2.327 178.676 176.300 0.081 0.000 1.136 121 R CA 1.367 57.455 56.100 -0.021 0.000 0.959 121 R CB -0.538 29.666 30.300 -0.159 0.000 0.856 121 R HN 0.413 nan 8.270 nan 0.000 0.437 122 Y N 0.796 121.159 120.300 0.104 0.000 2.109 122 Y HA -0.148 4.397 4.550 -0.008 0.000 0.285 122 Y C 2.669 178.653 175.900 0.140 0.000 1.131 122 Y CA 1.090 59.254 58.100 0.106 0.000 1.121 122 Y CB -0.898 37.595 38.460 0.055 0.000 0.987 122 Y HN 0.084 nan 8.280 nan 0.000 0.495 123 A N -0.688 122.311 122.820 0.299 0.000 1.958 123 A HA -0.328 3.987 4.320 -0.008 0.000 0.221 123 A C 2.143 179.871 177.584 0.239 0.000 1.178 123 A CA 2.141 54.310 52.037 0.220 0.000 0.642 123 A CB -1.541 17.553 19.000 0.156 0.000 0.816 123 A HN 0.650 nan 8.150 nan 0.000 0.453 124 Y N -0.317 120.052 120.300 0.116 0.000 2.242 124 Y HA -0.124 4.421 4.550 -0.008 0.000 0.291 124 Y C 1.889 177.875 175.900 0.142 0.000 1.137 124 Y CA 1.512 59.667 58.100 0.092 0.000 1.181 124 Y CB -0.229 38.264 38.460 0.054 0.000 0.989 124 Y HN 0.198 nan 8.280 nan 0.000 0.527 125 L N 0.484 121.940 121.223 0.388 0.000 2.046 125 L HA -0.166 4.169 4.340 -0.008 0.000 0.208 125 L C 2.714 179.783 176.870 0.332 0.000 1.077 125 L CA 1.984 57.051 54.840 0.379 0.000 0.747 125 L CB -1.720 40.567 42.059 0.380 0.000 0.896 125 L HN 0.360 nan 8.230 nan 0.000 0.432 126 A N -1.374 121.646 122.820 0.334 0.000 1.978 126 A HA -0.155 4.160 4.320 -0.008 0.000 0.220 126 A C 2.347 180.173 177.584 0.404 0.000 1.170 126 A CA 1.962 54.288 52.037 0.482 0.000 0.636 126 A CB -0.745 18.503 19.000 0.414 0.000 0.810 126 A HN 0.257 nan 8.150 nan 0.000 0.448 127 V N -0.682 119.322 119.914 0.151 0.000 2.649 127 V HA -0.085 4.031 4.120 -0.008 0.000 0.248 127 V C 2.959 178.957 176.094 -0.159 0.000 1.054 127 V CA 1.375 63.668 62.300 -0.013 0.000 1.073 127 V CB -0.926 30.832 31.823 -0.108 0.000 0.699 127 V HN 0.595 nan 8.190 nan 0.000 0.463 128 A N -0.461 122.205 122.820 -0.256 0.000 1.908 128 A HA -0.285 4.031 4.320 -0.008 0.000 0.218 128 A C 2.159 179.539 177.584 -0.339 0.000 1.181 128 A CA 2.274 54.031 52.037 -0.467 0.000 0.627 128 A CB -0.737 17.888 19.000 -0.626 0.000 0.818 128 A HN 0.623 nan 8.150 nan 0.000 0.445 129 Y N 1.557 121.819 120.300 -0.063 0.000 2.153 129 Y HA -0.144 4.401 4.550 -0.008 0.000 0.289 129 Y C 2.680 178.527 175.900 -0.089 0.000 1.127 129 Y CA 2.121 60.277 58.100 0.094 0.000 1.131 129 Y CB -0.260 38.383 38.460 0.304 0.000 0.995 129 Y HN 0.372 nan 8.280 nan 0.000 0.505 130 S N -1.273 114.315 115.700 -0.187 0.000 2.605 130 S HA 0.171 4.636 4.470 -0.008 0.000 0.217 130 S C 0.837 175.262 174.600 -0.291 0.000 0.958 130 S CA 0.449 58.375 58.200 -0.457 0.000 0.919 130 S CB -0.227 62.378 63.200 -0.992 0.000 0.780 130 S HN 0.495 nan 8.310 nan 0.000 0.507 131 L N -0.924 120.147 121.223 -0.254 0.000 3.617 131 L HA 0.386 4.721 4.340 -0.008 0.000 0.336 131 L C 0.154 176.887 176.870 -0.228 0.000 1.141 131 L CA -0.413 54.283 54.840 -0.239 0.000 1.225 131 L CB -0.006 41.919 42.059 -0.224 0.000 1.725 131 L HN 0.036 nan 8.230 nan 0.000 0.621 132 K N 1.898 122.145 120.400 -0.254 0.000 3.356 132 K HA -0.161 4.154 4.320 -0.008 0.000 0.270 132 K C -2.124 174.363 176.600 -0.188 0.000 0.901 132 K CA -0.105 56.035 56.287 -0.245 0.000 0.688 132 K CB -1.230 31.142 32.500 -0.213 0.000 1.460 132 K HN 0.260 nan 8.250 nan 0.000 0.458 133 P HA -0.007 nan 4.420 nan 0.000 0.269 133 P C -0.113 177.133 177.300 -0.091 0.000 1.215 133 P CA 0.289 63.313 63.100 -0.127 0.000 0.780 133 P CB 0.669 32.294 31.700 -0.125 0.000 0.898 134 E N 0.600 120.767 120.200 -0.055 0.000 2.313 134 E HA 0.394 4.739 4.350 -0.008 0.000 0.272 134 E C 1.165 177.768 176.600 0.004 0.000 1.038 134 E CA 0.104 56.488 56.400 -0.027 0.000 0.863 134 E CB 0.650 30.337 29.700 -0.021 0.000 1.060 134 E HN 0.788 nan 8.360 nan 0.000 0.402 135 G N 2.824 111.634 108.800 0.018 0.000 2.574 135 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.282 135 G HA3 -0.340 3.615 3.960 -0.008 0.000 0.282 135 G C -0.047 174.897 174.900 0.073 0.000 1.257 135 G CA 0.387 45.513 45.100 0.042 0.000 0.956 135 G HN 0.535 nan 8.290 nan 0.000 0.560 136 E N -0.086 120.169 120.200 0.093 0.000 2.383 136 E HA 0.423 4.768 4.350 -0.008 0.000 0.257 136 E C 0.383 177.086 176.600 0.171 0.000 1.079 136 E CA 0.099 56.584 56.400 0.142 0.000 0.934 136 E CB 0.377 30.160 29.700 0.138 0.000 0.978 136 E HN 0.684 nan 8.360 nan 0.000 0.462 137 V N 5.051 125.087 119.914 0.203 0.000 2.472 137 V HA 0.290 4.405 4.120 -0.008 0.000 0.290 137 V C -0.225 176.011 176.094 0.238 0.000 1.037 137 V CA -0.928 61.474 62.300 0.171 0.000 0.908 137 V CB 1.584 33.463 31.823 0.092 0.000 0.985 137 V HN 0.851 nan 8.190 nan 0.000 0.454 138 C N 6.049 125.416 119.300 0.111 0.000 2.356 138 C HA 0.680 5.136 4.460 -0.008 0.000 0.324 138 C C -0.300 174.621 174.990 -0.116 0.000 1.167 138 C CA -0.378 58.615 59.018 -0.042 0.000 1.420 138 C CB 0.008 27.689 27.740 -0.100 0.000 2.036 138 C HN 0.700 nan 8.230 nan 0.000 0.435 139 V N 6.986 126.847 119.914 -0.089 0.000 2.432 139 V HA 0.353 4.469 4.120 -0.008 0.000 0.275 139 V C 0.131 176.106 176.094 -0.197 0.000 1.043 139 V CA -0.199 62.056 62.300 -0.075 0.000 0.925 139 V CB 1.485 33.335 31.823 0.045 0.000 0.985 139 V HN 0.675 nan 8.190 nan 0.000 0.466 140 V N 4.099 123.895 119.914 -0.196 0.000 2.294 140 V HA 0.283 4.399 4.120 -0.008 0.000 0.272 140 V C -0.087 175.897 176.094 -0.183 0.000 1.027 140 V CA -0.445 61.623 62.300 -0.387 0.000 0.823 140 V CB 1.388 32.978 31.823 -0.388 0.000 1.030 140 V HN 0.881 nan 8.190 nan 0.000 0.457 141 D N 4.510 124.784 120.400 -0.210 0.000 2.500 141 D HA 0.095 4.730 4.640 -0.008 0.000 0.219 141 D C 0.105 176.354 176.300 -0.085 0.000 1.137 141 D CA -0.109 53.849 54.000 -0.071 0.000 0.946 141 D CB 0.740 41.522 40.800 -0.029 0.000 1.022 141 D HN 0.513 nan 8.370 nan 0.000 0.518 142 Q N 2.742 122.526 119.800 -0.027 0.000 2.349 142 Q HA 0.531 4.866 4.340 -0.008 0.000 0.254 142 Q C -0.935 175.089 176.000 0.040 0.000 0.980 142 Q CA -0.634 55.147 55.803 -0.037 0.000 0.924 142 Q CB 0.985 29.653 28.738 -0.117 0.000 1.209 142 Q HN 0.570 nan 8.270 nan 0.000 0.445 143 G N 1.883 110.697 108.800 0.022 0.000 2.455 143 G HA2 0.527 4.482 3.960 -0.008 0.000 0.298 143 G HA3 0.527 4.482 3.960 -0.008 0.000 0.298 143 G C -0.163 174.754 174.900 0.027 0.000 1.349 143 G CA 0.362 45.482 45.100 0.034 0.000 1.220 143 G HN 0.933 nan 8.290 nan 0.000 0.598 144 G N 1.110 109.929 108.800 0.031 0.000 2.709 144 G HA2 0.291 4.246 3.960 -0.008 0.000 0.228 144 G HA3 0.291 4.246 3.960 -0.008 0.000 0.228 144 G C 1.065 175.985 174.900 0.033 0.000 1.215 144 G CA 0.662 45.778 45.100 0.027 0.000 1.003 144 G HN 1.948 nan 8.290 nan 0.000 0.584 145 G N 0.288 109.107 108.800 0.031 0.000 3.277 145 G HA2 0.611 4.566 3.960 -0.008 0.000 0.243 145 G HA3 0.611 4.566 3.960 -0.008 0.000 0.243 145 G C 0.500 175.428 174.900 0.046 0.000 1.107 145 G CA 1.769 46.892 45.100 0.038 0.000 0.771 145 G HN 1.956 nan 8.290 nan 0.000 0.544 146 S N -1.169 114.556 115.700 0.040 0.000 2.588 146 S HA 0.731 5.196 4.470 -0.008 0.000 0.275 146 S C -1.077 173.536 174.600 0.022 0.000 1.130 146 S CA -0.587 57.639 58.200 0.043 0.000 0.855 146 S CB 2.353 65.578 63.200 0.043 0.000 1.116 146 S HN -0.087 nan 8.310 nan 0.000 0.472 147 T N 2.678 117.244 114.554 0.020 0.000 2.840 147 T HA 0.560 4.905 4.350 -0.008 0.000 0.287 147 T C -1.304 173.366 174.700 -0.050 0.000 0.991 147 T CA -0.719 61.348 62.100 -0.055 0.000 0.964 147 T CB 1.237 70.061 68.868 -0.073 0.000 0.954 147 T HN 0.707 nan 8.240 nan 0.000 0.438 148 E N 2.683 122.799 120.200 -0.139 0.000 2.195 148 E HA 0.395 4.740 4.350 -0.008 0.000 0.271 148 E C -1.300 175.116 176.600 -0.306 0.000 0.923 148 E CA -0.926 55.423 56.400 -0.086 0.000 0.790 148 E CB 1.504 31.190 29.700 -0.023 0.000 1.155 148 E HN 0.535 nan 8.360 nan 0.000 0.402 149 Y N 0.230 120.468 120.300 -0.103 0.000 2.335 149 Y HA 0.391 4.936 4.550 -0.008 0.000 0.338 149 Y C -0.161 175.511 175.900 -0.380 0.000 0.977 149 Y CA -0.909 57.020 58.100 -0.285 0.000 1.114 149 Y CB 2.046 40.351 38.460 -0.258 0.000 1.182 149 Y HN 0.193 nan 8.280 nan 0.000 0.463 150 V N 4.967 124.652 119.914 -0.380 0.000 2.443 150 V HA 0.456 4.571 4.120 -0.008 0.000 0.293 150 V C -0.754 175.167 176.094 -0.288 0.000 1.021 150 V CA -1.164 60.989 62.300 -0.246 0.000 0.848 150 V CB 0.561 32.353 31.823 -0.051 0.000 0.998 150 V HN 0.484 nan 8.190 nan 0.000 0.424 151 F N 2.115 122.101 119.950 0.060 0.000 2.497 151 F HA 1.011 5.533 4.527 -0.008 0.000 0.331 151 F C 0.950 176.746 175.800 -0.008 0.000 1.060 151 F CA -0.126 57.933 58.000 0.098 0.000 0.989 151 F CB 2.118 41.184 39.000 0.110 0.000 1.245 151 F HN 0.804 nan 8.300 nan 0.000 0.486 152 G N 0.679 109.672 108.800 0.323 0.000 2.327 152 G HA2 0.366 4.321 3.960 -0.008 0.000 0.291 152 G HA3 0.366 4.321 3.960 -0.008 0.000 0.291 152 G C -2.306 172.759 174.900 0.276 0.000 1.290 152 G CA -0.972 44.251 45.100 0.205 0.000 0.857 152 G HN 0.508 nan 8.290 nan 0.000 0.520 153 K N 0.252 120.795 120.400 0.239 0.000 2.507 153 K HA 0.578 4.893 4.320 -0.008 0.000 0.251 153 K C 0.720 177.425 176.600 0.174 0.000 0.943 153 K CA 0.599 56.990 56.287 0.173 0.000 0.794 153 K CB 1.244 33.812 32.500 0.114 0.000 1.188 153 K HN 2.290 nan 8.250 nan 0.000 0.428 154 G N 3.456 112.310 108.800 0.090 0.000 2.574 154 G HA2 -0.371 3.584 3.960 -0.008 0.000 0.286 154 G HA3 -0.371 3.584 3.960 -0.008 0.000 0.286 154 G C 0.373 175.296 174.900 0.038 0.000 1.212 154 G CA 0.642 45.742 45.100 -0.000 0.000 0.979 154 G HN 0.632 nan 8.290 nan 0.000 0.557 155 Y N 2.183 122.593 120.300 0.184 0.000 2.546 155 Y HA 0.213 4.759 4.550 -0.008 0.000 0.287 155 Y C 1.909 177.995 175.900 0.310 0.000 1.158 155 Y CA 1.396 59.648 58.100 0.253 0.000 1.307 155 Y CB 0.290 38.850 38.460 0.167 0.000 1.036 155 Y HN 0.387 nan 8.280 nan 0.000 0.532 156 K N 1.470 122.083 120.400 0.354 0.000 2.248 156 K HA 0.239 4.555 4.320 -0.008 0.000 0.281 156 K C -0.947 175.668 176.600 0.026 0.000 1.054 156 K CA -0.138 56.259 56.287 0.183 0.000 0.903 156 K CB 1.013 33.592 32.500 0.131 0.000 1.077 156 K HN -0.126 nan 8.250 nan 0.000 0.474 157 V N 6.512 126.332 119.914 -0.158 0.000 2.432 157 V HA 0.165 4.280 4.120 -0.008 0.000 0.271 157 V C 1.766 177.782 176.094 -0.132 0.000 1.046 157 V CA -0.189 61.888 62.300 -0.372 0.000 0.945 157 V CB 0.934 32.503 31.823 -0.423 0.000 0.992 157 V HN 0.908 nan 8.190 nan 0.000 0.471 158 R N 4.008 124.473 120.500 -0.059 0.000 2.066 158 R HA 0.148 4.483 4.340 -0.008 0.000 0.224 158 R C 0.710 177.029 176.300 0.032 0.000 1.122 158 R CA 0.919 57.027 56.100 0.013 0.000 0.974 158 R CB 0.407 30.740 30.300 0.054 0.000 0.871 158 R HN 0.797 nan 8.270 nan 0.000 0.435 159 E N -0.282 119.977 120.200 0.098 0.000 2.390 159 E HA 0.316 4.662 4.350 -0.008 0.000 0.277 159 E C -2.104 174.606 176.600 0.184 0.000 0.939 159 E CA -0.844 55.645 56.400 0.148 0.000 0.769 159 E CB 2.527 32.339 29.700 0.187 0.000 1.251 159 E HN -0.029 nan 8.360 nan 0.000 0.450 160 V N 4.915 124.907 119.914 0.129 0.000 2.686 160 V HA 0.645 4.760 4.120 -0.008 0.000 0.306 160 V C -1.555 174.614 176.094 0.125 0.000 1.065 160 V CA -0.381 61.975 62.300 0.094 0.000 0.894 160 V CB 1.432 33.266 31.823 0.017 0.000 1.004 160 V HN 0.674 nan 8.190 nan 0.000 0.424 161 I N 4.918 125.581 120.570 0.155 0.000 2.569 161 I HA 0.448 4.613 4.170 -0.008 0.000 0.290 161 I C -0.411 175.800 176.117 0.155 0.000 1.088 161 I CA -0.522 60.873 61.300 0.159 0.000 1.047 161 I CB 2.347 40.473 38.000 0.209 0.000 1.237 161 I HN 0.600 nan 8.210 nan 0.000 0.421 162 S N 6.060 121.828 115.700 0.114 0.000 2.438 162 S HA 0.554 5.019 4.470 -0.008 0.000 0.316 162 S C -0.820 173.846 174.600 0.110 0.000 1.084 162 S CA -0.496 57.764 58.200 0.101 0.000 1.107 162 S CB 0.416 63.657 63.200 0.067 0.000 0.981 162 S HN 0.335 nan 8.310 nan 0.000 0.466 163 L N 7.925 129.233 121.223 0.141 0.000 2.264 163 L HA 0.478 4.813 4.340 -0.008 0.000 0.289 163 L C -1.524 175.408 176.870 0.103 0.000 1.044 163 L CA -2.019 52.895 54.840 0.124 0.000 0.807 163 L CB 1.257 43.416 42.059 0.167 0.000 1.192 163 L HN 0.473 nan 8.230 nan 0.000 0.425 164 P HA -0.054 nan 4.420 nan 0.000 0.288 164 P C 0.010 177.386 177.300 0.126 0.000 1.448 164 P CA 0.500 63.658 63.100 0.097 0.000 0.764 164 P CB -0.680 31.076 31.700 0.093 0.000 1.472 165 I N -2.467 118.185 120.570 0.136 0.000 2.282 165 I HA 0.595 4.761 4.170 -0.008 0.000 0.290 165 I C 0.152 176.338 176.117 0.115 0.000 1.090 165 I CA -0.952 60.448 61.300 0.166 0.000 1.231 165 I CB 1.048 39.159 38.000 0.185 0.000 1.434 165 I HN -0.231 nan 8.210 nan 0.000 0.487 166 G N 5.338 114.199 108.800 0.102 0.000 2.371 166 G HA2 0.464 4.419 3.960 -0.008 0.000 0.326 166 G HA3 0.464 4.419 3.960 -0.008 0.000 0.326 166 G C 0.813 175.766 174.900 0.088 0.000 1.127 166 G CA -0.991 44.155 45.100 0.077 0.000 0.885 166 G HN 0.900 nan 8.290 nan 0.000 0.477 167 I N 0.859 121.482 120.570 0.088 0.000 2.953 167 I HA -0.105 4.060 4.170 -0.008 0.000 0.271 167 I C 1.739 177.907 176.117 0.084 0.000 1.286 167 I CA 1.297 62.662 61.300 0.108 0.000 1.449 167 I CB -0.430 37.638 38.000 0.113 0.000 1.086 167 I HN 0.271 nan 8.210 nan 0.000 0.483 168 V N 0.419 120.369 119.914 0.060 0.000 2.521 168 V HA 0.009 4.124 4.120 -0.008 0.000 0.239 168 V C 2.370 178.475 176.094 0.019 0.000 1.053 168 V CA 1.141 63.465 62.300 0.041 0.000 1.073 168 V CB -1.292 30.550 31.823 0.032 0.000 0.746 168 V HN 0.464 nan 8.190 nan 0.000 0.476 169 N N 1.405 120.116 118.700 0.018 0.000 2.223 169 N HA -0.158 4.577 4.740 -0.008 0.000 0.185 169 N C 1.825 177.323 175.510 -0.019 0.000 1.016 169 N CA 1.803 54.849 53.050 -0.006 0.000 0.863 169 N CB -0.671 37.819 38.487 0.005 0.000 0.983 169 N HN 0.475 nan 8.380 nan 0.000 0.429 170 L N 1.603 122.843 121.223 0.028 0.000 2.046 170 L HA -0.042 4.293 4.340 -0.008 0.000 0.208 170 L C 2.125 178.949 176.870 -0.076 0.000 1.077 170 L CA 1.640 56.520 54.840 0.067 0.000 0.747 170 L CB -1.204 40.951 42.059 0.160 0.000 0.896 170 L HN 0.138 nan 8.230 nan 0.000 0.432 171 T N -0.794 113.698 114.554 -0.104 0.000 2.701 171 T HA -0.155 4.191 4.350 -0.008 0.000 0.263 171 T C 1.668 176.304 174.700 -0.107 0.000 1.040 171 T CA 1.521 63.523 62.100 -0.164 0.000 1.147 171 T CB -0.167 68.737 68.868 0.059 0.000 0.865 171 T HN 0.418 nan 8.240 nan 0.000 0.426 172 E N 0.741 120.909 120.200 -0.054 0.000 2.070 172 E HA -0.150 4.196 4.350 -0.008 0.000 0.197 172 E C 2.466 178.999 176.600 -0.111 0.000 1.004 172 E CA 1.640 58.008 56.400 -0.053 0.000 0.805 172 E CB -0.382 29.290 29.700 -0.047 0.000 0.744 172 E HN 0.398 nan 8.360 nan 0.000 0.451 173 T N 0.499 114.947 114.554 -0.175 0.000 2.622 173 T HA -0.143 4.202 4.350 -0.008 0.000 0.266 173 T C 1.548 175.979 174.700 -0.448 0.000 1.047 173 T CA 1.410 63.304 62.100 -0.343 0.000 1.159 173 T CB -0.332 68.261 68.868 -0.459 0.000 0.863 173 T HN 0.095 nan 8.240 nan 0.000 0.422 174 F N -0.418 119.344 119.950 -0.312 0.000 2.619 174 F HA 0.311 4.833 4.527 -0.008 0.000 0.293 174 F C 0.211 175.943 175.800 -0.113 0.000 1.119 174 F CA -0.181 57.644 58.000 -0.291 0.000 1.445 174 F CB 0.216 38.979 39.000 -0.394 0.000 1.119 174 F HN 0.042 nan 8.300 nan 0.000 0.573 175 F N 1.220 121.220 119.950 0.084 0.000 2.300 175 F HA 0.366 4.889 4.527 -0.007 0.000 0.364 175 F C 1.078 176.874 175.800 -0.007 0.000 1.090 175 F CA -1.545 56.462 58.000 0.011 0.000 1.200 175 F CB 0.228 39.198 39.000 -0.050 0.000 1.493 175 F HN -0.243 nan 8.300 nan 0.000 0.518 176 K N 0.351 120.853 120.400 0.169 0.000 2.167 176 K HA -0.024 4.291 4.320 -0.008 0.000 0.203 176 K C 0.724 177.363 176.600 0.065 0.000 1.052 176 K CA 0.599 56.934 56.287 0.080 0.000 0.956 176 K CB 0.129 32.658 32.500 0.047 0.000 0.735 176 K HN 0.418 nan 8.250 nan 0.000 0.451 177 Q N 0.617 120.458 119.800 0.069 0.000 2.257 177 Q HA 0.203 4.539 4.340 -0.008 0.000 0.262 177 Q C -1.363 174.635 176.000 -0.003 0.000 0.997 177 Q CA -0.370 55.448 55.803 0.025 0.000 0.873 177 Q CB 1.768 30.514 28.738 0.014 0.000 1.312 177 Q HN -0.084 nan 8.270 nan 0.000 0.450 178 D N 2.609 122.994 120.400 -0.026 0.000 2.454 178 D HA 0.360 4.995 4.640 -0.008 0.000 0.247 178 D C -2.352 173.903 176.300 -0.075 0.000 1.129 178 D CA -1.819 52.145 54.000 -0.060 0.000 0.877 178 D CB 0.988 41.764 40.800 -0.039 0.000 1.082 178 D HN 0.258 nan 8.370 nan 0.000 0.537 179 P HA 0.386 nan 4.420 nan 0.000 0.279 179 P C -2.701 174.498 177.300 -0.169 0.000 1.282 179 P CA -1.363 61.628 63.100 -0.182 0.000 0.788 179 P CB 0.182 31.760 31.700 -0.203 0.000 1.139 180 P HA 0.062 nan 4.420 nan 0.000 0.277 180 P C 0.097 177.351 177.300 -0.077 0.000 1.240 180 P CA 0.076 63.077 63.100 -0.166 0.000 0.798 180 P CB 0.322 31.790 31.700 -0.386 0.000 0.979 181 T N -1.615 112.953 114.554 0.024 0.000 2.788 181 T HA 0.109 4.454 4.350 -0.008 0.000 0.287 181 T C 1.292 176.043 174.700 0.085 0.000 1.007 181 T CA -0.229 61.899 62.100 0.046 0.000 1.005 181 T CB 0.288 69.196 68.868 0.068 0.000 1.012 181 T HN 0.398 nan 8.240 nan 0.000 0.530 182 E N 0.066 120.321 120.200 0.092 0.000 2.077 182 E HA -0.188 4.157 4.350 -0.008 0.000 0.193 182 E C 2.054 178.758 176.600 0.175 0.000 0.989 182 E CA 1.234 57.715 56.400 0.135 0.000 0.800 182 E CB -0.087 29.682 29.700 0.115 0.000 0.746 182 E HN 0.865 nan 8.360 nan 0.000 0.452 183 E N 1.425 121.715 120.200 0.151 0.000 2.058 183 E HA -0.259 4.086 4.350 -0.008 0.000 0.194 183 E C 1.820 178.557 176.600 0.227 0.000 0.997 183 E CA 1.281 57.781 56.400 0.167 0.000 0.801 183 E CB 0.056 29.835 29.700 0.131 0.000 0.746 183 E HN 0.304 nan 8.360 nan 0.000 0.450 184 E N 0.086 120.429 120.200 0.237 0.000 2.049 184 E HA -0.198 4.148 4.350 -0.008 0.000 0.198 184 E C 2.308 179.165 176.600 0.428 0.000 1.007 184 E CA 1.654 58.259 56.400 0.342 0.000 0.809 184 E CB -0.096 29.805 29.700 0.335 0.000 0.749 184 E HN 0.160 nan 8.360 nan 0.000 0.450 185 V N 1.945 122.079 119.914 0.367 0.000 2.287 185 V HA -0.304 3.811 4.120 -0.008 0.000 0.248 185 V C 2.469 178.851 176.094 0.481 0.000 1.053 185 V CA 2.026 64.578 62.300 0.419 0.000 1.027 185 V CB -0.575 31.466 31.823 0.364 0.000 0.646 185 V HN 0.266 nan 8.190 nan 0.000 0.447 186 K N 0.252 120.890 120.400 0.397 0.000 2.063 186 K HA -0.232 4.083 4.320 -0.008 0.000 0.208 186 K C 2.359 179.139 176.600 0.300 0.000 1.048 186 K CA 1.844 58.343 56.287 0.355 0.000 0.928 186 K CB -0.122 32.526 32.500 0.247 0.000 0.713 186 K HN 0.381 nan 8.250 nan 0.000 0.442 187 R N -0.498 120.174 120.500 0.287 0.000 2.115 187 R HA -0.086 4.249 4.340 -0.008 0.000 0.226 187 R C 2.257 178.558 176.300 0.002 0.000 1.100 187 R CA 1.330 57.596 56.100 0.278 0.000 0.980 187 R CB -0.423 30.141 30.300 0.440 0.000 0.875 187 R HN 0.248 nan 8.270 nan 0.000 0.445 188 F N 0.832 120.542 119.950 -0.400 0.000 2.046 188 F HA -0.205 4.317 4.527 -0.007 0.000 0.297 188 F C 1.622 177.106 175.800 -0.527 0.000 1.123 188 F CA 1.445 58.789 58.000 -1.093 0.000 1.199 188 F CB -0.413 38.219 39.000 -0.614 0.000 0.972 188 F HN -0.162 nan 8.300 nan 0.000 0.474 189 F N 1.325 121.133 119.950 -0.237 0.000 2.161 189 F HA -0.137 4.385 4.527 -0.009 0.000 0.300 189 F C 2.454 178.129 175.800 -0.208 0.000 1.089 189 F CA 1.800 59.626 58.000 -0.290 0.000 1.282 189 F CB -1.090 37.893 39.000 -0.028 0.000 1.010 189 F HN 0.123 nan 8.300 nan 0.000 0.485 190 E N -0.655 119.598 120.200 0.089 0.000 2.058 190 E HA -0.263 4.082 4.350 -0.008 0.000 0.194 190 E C 2.098 178.715 176.600 0.029 0.000 0.997 190 E CA 1.517 57.961 56.400 0.073 0.000 0.801 190 E CB -0.468 29.307 29.700 0.125 0.000 0.746 190 E HN 0.396 nan 8.360 nan 0.000 0.450 191 F N 0.963 120.819 119.950 -0.157 0.000 2.161 191 F HA -0.207 4.315 4.527 -0.008 0.000 0.300 191 F C 1.810 177.501 175.800 -0.181 0.000 1.089 191 F CA 0.933 58.858 58.000 -0.124 0.000 1.282 191 F CB -0.011 38.914 39.000 -0.125 0.000 1.010 191 F HN -0.028 nan 8.300 nan 0.000 0.485 192 L N 0.775 121.841 121.223 -0.262 0.000 2.083 192 L HA -0.186 4.150 4.340 -0.008 0.000 0.209 192 L C 2.452 179.179 176.870 -0.237 0.000 1.083 192 L CA 2.144 56.799 54.840 -0.307 0.000 0.752 192 L CB -1.268 40.595 42.059 -0.326 0.000 0.899 192 L HN 0.358 nan 8.230 nan 0.000 0.433 193 E N -0.238 119.867 120.200 -0.159 0.000 2.150 193 E HA -0.252 4.093 4.350 -0.008 0.000 0.193 193 E C 2.247 178.748 176.600 -0.165 0.000 0.985 193 E CA 1.186 57.512 56.400 -0.123 0.000 0.814 193 E CB -0.057 29.602 29.700 -0.067 0.000 0.752 193 E HN 0.418 nan 8.360 nan 0.000 0.466 194 K N 0.369 120.642 120.400 -0.212 0.000 2.025 194 K HA -0.211 4.105 4.320 -0.008 0.000 0.207 194 K C 2.094 178.529 176.600 -0.274 0.000 1.049 194 K CA 1.631 57.787 56.287 -0.218 0.000 0.933 194 K CB -0.067 32.306 32.500 -0.213 0.000 0.714 194 K HN 0.002 nan 8.250 nan 0.000 0.438 195 E N 0.377 120.324 120.200 -0.421 0.000 2.152 195 E HA -0.098 4.247 4.350 -0.008 0.000 0.192 195 E C 1.773 178.229 176.600 -0.240 0.000 0.983 195 E CA 0.633 56.813 56.400 -0.368 0.000 0.818 195 E CB 0.003 29.384 29.700 -0.531 0.000 0.758 195 E HN 0.222 nan 8.360 nan 0.000 0.467 196 L N 0.433 121.520 121.223 -0.227 0.000 2.109 196 L HA -0.078 4.258 4.340 -0.008 0.000 0.207 196 L C 2.279 179.022 176.870 -0.211 0.000 1.086 196 L CA 1.779 56.497 54.840 -0.202 0.000 0.760 196 L CB -1.058 40.914 42.059 -0.144 0.000 0.910 196 L HN 0.207 nan 8.230 nan 0.000 0.437 197 S N -1.195 114.390 115.700 -0.192 0.000 2.465 197 S HA -0.238 4.228 4.470 -0.008 0.000 0.241 197 S C 1.850 176.349 174.600 -0.169 0.000 1.000 197 S CA 0.939 59.027 58.200 -0.187 0.000 0.964 197 S CB -0.533 62.576 63.200 -0.151 0.000 0.763 197 S HN 0.436 nan 8.310 nan 0.000 0.512 198 K N 0.785 121.095 120.400 -0.151 0.000 2.283 198 K HA 0.018 4.334 4.320 -0.008 0.000 0.202 198 K C 1.775 178.319 176.600 -0.093 0.000 1.048 198 K CA 1.384 57.605 56.287 -0.110 0.000 0.948 198 K CB -0.191 32.255 32.500 -0.090 0.000 0.742 198 K HN 0.598 nan 8.250 nan 0.000 0.458 199 V N -2.262 117.574 119.914 -0.131 0.000 3.556 199 V HA 0.166 4.281 4.120 -0.008 0.000 0.287 199 V C 0.473 176.513 176.094 -0.090 0.000 1.422 199 V CA -0.596 61.688 62.300 -0.025 0.000 1.038 199 V CB -0.237 31.522 31.823 -0.106 0.000 0.850 199 V HN 0.004 nan 8.190 nan 0.000 0.437 200 K N 2.976 123.174 120.400 -0.337 0.000 2.518 200 K HA 0.199 4.514 4.320 -0.008 0.000 0.276 200 K C -0.091 176.204 176.600 -0.509 0.000 0.974 200 K CA 0.846 56.744 56.287 -0.648 0.000 0.986 200 K CB 0.200 32.426 32.500 -0.455 0.000 0.901 200 K HN 0.846 nan 8.250 nan 0.000 0.497 201 K N 2.063 122.098 120.400 -0.610 0.000 2.894 201 K HA 0.221 4.537 4.320 -0.008 0.000 0.293 201 K C -3.130 173.392 176.600 -0.130 0.000 1.091 201 K CA -1.404 54.697 56.287 -0.310 0.000 0.865 201 K CB 0.520 32.819 32.500 -0.335 0.000 1.441 201 K HN 0.272 nan 8.250 nan 0.000 0.361 202 P HA 0.176 nan 4.420 nan 0.000 0.276 202 P C -0.538 176.849 177.300 0.145 0.000 1.230 202 P CA -0.397 62.732 63.100 0.047 0.000 0.776 202 P CB 1.142 32.845 31.700 0.005 0.000 0.888 203 V N -0.606 119.444 119.914 0.226 0.000 3.114 203 V HA 0.425 4.540 4.120 -0.008 0.000 0.308 203 V C 0.202 176.394 176.094 0.164 0.000 1.168 203 V CA -0.616 61.829 62.300 0.240 0.000 1.015 203 V CB 2.412 34.457 31.823 0.369 0.000 1.050 203 V HN 0.330 nan 8.190 nan 0.000 0.433 204 D N 0.950 121.425 120.400 0.125 0.000 2.259 204 D HA 0.147 4.782 4.640 -0.008 0.000 0.216 204 D C 0.369 176.709 176.300 0.067 0.000 0.961 204 D CA 1.487 55.535 54.000 0.081 0.000 0.878 204 D CB 0.610 41.445 40.800 0.058 0.000 1.009 204 D HN 0.756 nan 8.370 nan 0.000 0.490 205 T N 1.172 115.764 114.554 0.064 0.000 2.928 205 T HA 0.515 4.861 4.350 -0.008 0.000 0.296 205 T C -0.000 174.710 174.700 0.016 0.000 1.000 205 T CA -0.508 61.609 62.100 0.028 0.000 0.989 205 T CB 2.217 71.083 68.868 -0.003 0.000 1.005 205 T HN -0.134 nan 8.240 nan 0.000 0.442 206 I N 2.412 122.978 120.570 -0.007 0.000 2.460 206 I HA 0.665 4.830 4.170 -0.008 0.000 0.298 206 I C -0.627 175.464 176.117 -0.042 0.000 0.989 206 I CA -1.189 60.084 61.300 -0.046 0.000 1.173 206 I CB 1.907 39.867 38.000 -0.066 0.000 1.338 206 I HN 0.259 nan 8.210 nan 0.000 0.456 207 V N 3.947 123.830 119.914 -0.052 0.000 2.525 207 V HA 0.594 4.709 4.120 -0.008 0.000 0.299 207 V C 0.233 176.317 176.094 -0.016 0.000 1.034 207 V CA -0.542 61.729 62.300 -0.049 0.000 0.863 207 V CB 1.685 33.467 31.823 -0.068 0.000 0.999 207 V HN 0.913 nan 8.190 nan 0.000 0.423 208 G N 4.229 113.022 108.800 -0.012 0.000 2.388 208 G HA2 0.790 4.745 3.960 -0.008 0.000 0.330 208 G HA3 0.790 4.745 3.960 -0.008 0.000 0.330 208 G C -1.176 173.724 174.900 0.000 0.000 1.142 208 G CA -0.471 44.659 45.100 0.051 0.000 0.908 208 G HN 0.834 nan 8.290 nan 0.000 0.473 209 L N -0.388 120.888 121.223 0.087 0.000 2.479 209 L HA 1.034 5.369 4.340 -0.008 0.000 0.255 209 L C 0.157 177.096 176.870 0.115 0.000 1.026 209 L CA -0.671 54.213 54.840 0.075 0.000 0.842 209 L CB 1.495 43.609 42.059 0.091 0.000 1.444 209 L HN 1.852 nan 8.230 nan 0.000 0.409 210 G N -0.898 107.949 108.800 0.078 0.000 2.392 210 G HA2 0.419 4.374 3.960 -0.008 0.000 0.677 210 G HA3 0.419 4.374 3.960 -0.008 0.000 0.677 210 G C 0.254 175.175 174.900 0.035 0.000 1.334 210 G CA -0.051 45.093 45.100 0.073 0.000 0.961 210 G HN 1.403 nan 8.290 nan 0.000 0.616 211 G N -0.744 108.067 108.800 0.018 0.000 2.529 211 G HA2 -0.082 3.873 3.960 -0.008 0.000 0.219 211 G HA3 -0.082 3.873 3.960 -0.008 0.000 0.219 211 G C 1.900 176.789 174.900 -0.018 0.000 1.177 211 G CA 2.773 47.858 45.100 -0.025 0.000 0.773 211 G HN 1.325 nan 8.290 nan 0.000 0.573 212 T N 0.960 115.544 114.554 0.049 0.000 2.607 212 T HA -0.179 4.166 4.350 -0.008 0.000 0.267 212 T C 2.310 176.980 174.700 -0.050 0.000 1.049 212 T CA 1.393 63.527 62.100 0.057 0.000 1.162 212 T CB -0.265 68.730 68.868 0.212 0.000 0.863 212 T HN 0.130 nan 8.240 nan 0.000 0.424 213 I N 1.589 122.092 120.570 -0.112 0.000 2.264 213 I HA -0.171 3.994 4.170 -0.008 0.000 0.248 213 I C 2.534 178.533 176.117 -0.197 0.000 1.111 213 I CA 1.681 62.761 61.300 -0.366 0.000 1.382 213 I CB -0.649 36.957 38.000 -0.658 0.000 1.060 213 I HN 0.420 nan 8.210 nan 0.000 0.418 214 T N -3.994 110.508 114.554 -0.086 0.000 2.985 214 T HA -0.062 4.283 4.350 -0.008 0.000 0.266 214 T C 1.793 176.500 174.700 0.013 0.000 1.076 214 T CA 1.457 63.567 62.100 0.016 0.000 1.135 214 T CB -0.818 68.087 68.868 0.062 0.000 0.890 214 T HN 0.245 nan 8.240 nan 0.000 0.480 215 T N 2.032 116.535 114.554 -0.085 0.000 2.851 215 T HA 0.133 4.478 4.350 -0.008 0.000 0.262 215 T C 1.732 176.305 174.700 -0.211 0.000 1.043 215 T CA 0.492 62.529 62.100 -0.105 0.000 1.140 215 T CB -0.415 68.392 68.868 -0.102 0.000 0.872 215 T HN 0.112 nan 8.240 nan 0.000 0.446 216 L N 1.603 122.659 121.223 -0.278 0.000 2.042 216 L HA 0.038 4.374 4.340 -0.008 0.000 0.210 216 L C 2.589 179.193 176.870 -0.444 0.000 1.076 216 L CA 1.650 56.212 54.840 -0.464 0.000 0.749 216 L CB -1.012 40.825 42.059 -0.371 0.000 0.893 216 L HN 0.246 nan 8.230 nan 0.000 0.432 217 A N -1.324 121.369 122.820 -0.213 0.000 2.015 217 A HA 0.001 4.316 4.320 -0.008 0.000 0.219 217 A C 2.386 179.970 177.584 -0.000 0.000 1.163 217 A CA 1.437 53.439 52.037 -0.059 0.000 0.646 217 A CB -0.755 18.295 19.000 0.084 0.000 0.806 217 A HN 0.486 nan 8.150 nan 0.000 0.448 218 A N -0.560 122.245 122.820 -0.025 0.000 1.874 218 A HA 0.131 4.446 4.320 -0.008 0.000 0.214 218 A C 1.980 179.515 177.584 -0.082 0.000 1.189 218 A CA 1.360 53.423 52.037 0.042 0.000 0.615 218 A CB -0.548 18.540 19.000 0.146 0.000 0.830 218 A HN 0.363 nan 8.150 nan 0.000 0.443 219 L N 0.018 121.039 121.223 -0.337 0.000 1.971 219 L HA -0.218 4.117 4.340 -0.008 0.000 0.215 219 L C 2.518 179.130 176.870 -0.430 0.000 1.072 219 L CA 2.504 56.969 54.840 -0.624 0.000 0.758 219 L CB -0.792 40.320 42.059 -1.578 0.000 0.889 219 L HN 0.549 nan 8.230 nan 0.000 0.433 220 E N -1.030 118.827 120.200 -0.571 0.000 2.085 220 E HA -0.244 4.102 4.350 -0.008 0.000 0.194 220 E C 1.380 177.765 176.600 -0.357 0.000 0.994 220 E CA 1.694 57.917 56.400 -0.295 0.000 0.801 220 E CB -0.214 29.103 29.700 -0.638 0.000 0.743 220 E HN 0.580 nan 8.360 nan 0.000 0.453 221 Y N 0.124 120.452 120.300 0.046 0.000 2.571 221 Y HA 0.312 4.857 4.550 -0.008 0.000 0.275 221 Y C -0.302 175.639 175.900 0.068 0.000 1.179 221 Y CA -0.179 57.954 58.100 0.055 0.000 1.242 221 Y CB -0.953 37.515 38.460 0.012 0.000 1.126 221 Y HN -0.027 nan 8.280 nan 0.000 0.524 222 N N -0.222 118.580 118.700 0.170 0.000 2.669 222 N HA -0.157 4.578 4.740 -0.008 0.000 0.266 222 N C -1.445 174.165 175.510 0.168 0.000 1.024 222 N CA 0.413 53.570 53.050 0.178 0.000 0.766 222 N CB -1.045 37.548 38.487 0.178 0.000 0.898 222 N HN 0.002 nan 8.380 nan 0.000 0.548 223 V N 1.633 121.641 119.914 0.156 0.000 2.275 223 V HA 0.151 4.266 4.120 -0.008 0.000 0.272 223 V C 0.599 176.791 176.094 0.163 0.000 1.028 223 V CA -0.676 61.690 62.300 0.110 0.000 0.810 223 V CB 0.527 32.373 31.823 0.040 0.000 1.043 223 V HN 0.385 nan 8.190 nan 0.000 0.453 224 Y N 7.694 128.044 120.300 0.084 0.000 2.170 224 Y HA 0.286 4.833 4.550 -0.005 0.000 0.280 224 Y C -1.266 174.698 175.900 0.108 0.000 1.097 224 Y CA 0.117 58.277 58.100 0.099 0.000 1.087 224 Y CB -0.562 37.951 38.460 0.087 0.000 1.016 224 Y HN 0.444 nan 8.280 nan 0.000 0.485 225 P HA -0.074 nan 4.420 nan 0.000 0.264 225 P C -1.091 176.061 177.300 -0.248 0.000 1.236 225 P CA 0.283 63.018 63.100 -0.609 0.000 0.811 225 P CB -0.778 30.758 31.700 -0.275 0.000 0.840 226 Y N 3.851 123.972 120.300 -0.298 0.000 2.802 226 Y HA 0.001 4.546 4.550 -0.009 0.000 0.333 226 Y C 0.387 176.237 175.900 -0.083 0.000 1.244 226 Y CA 0.831 58.851 58.100 -0.134 0.000 1.558 226 Y CB 0.020 38.423 38.460 -0.095 0.000 1.233 226 Y HN 0.335 nan 8.280 nan 0.000 0.547 227 D N 8.311 128.344 120.400 -0.613 0.000 2.593 227 D HA 0.279 4.914 4.640 -0.008 0.000 0.251 227 D C -2.251 173.667 176.300 -0.637 0.000 1.140 227 D CA -2.355 51.386 54.000 -0.431 0.000 0.855 227 D CB 2.368 43.029 40.800 -0.231 0.000 1.267 227 D HN 0.250 nan 8.370 nan 0.000 0.532 228 P HA -0.115 nan 4.420 nan 0.000 0.216 228 P C 1.005 178.238 177.300 -0.111 0.000 1.150 228 P CA 1.266 64.247 63.100 -0.199 0.000 0.837 228 P CB 0.326 32.034 31.700 0.014 0.000 0.786 229 Q N -0.565 119.177 119.800 -0.098 0.000 2.436 229 Q HA -0.063 4.272 4.340 -0.008 0.000 0.209 229 Q C 1.262 177.210 176.000 -0.088 0.000 0.965 229 Q CA 0.854 56.623 55.803 -0.057 0.000 0.910 229 Q CB -0.212 28.498 28.738 -0.046 0.000 0.980 229 Q HN 0.409 nan 8.270 nan 0.000 0.491 230 K N -0.206 120.108 120.400 -0.143 0.000 2.372 230 K HA 0.136 4.451 4.320 -0.008 0.000 0.200 230 K C 0.906 177.422 176.600 -0.140 0.000 1.022 230 K CA 0.065 56.270 56.287 -0.137 0.000 1.125 230 K CB 1.117 33.541 32.500 -0.127 0.000 0.855 230 K HN -0.030 nan 8.250 nan 0.000 0.524 231 V N -0.902 118.936 119.914 -0.126 0.000 3.159 231 V HA -0.005 4.110 4.120 -0.008 0.000 0.234 231 V C 0.224 176.317 176.094 -0.001 0.000 1.313 231 V CA 0.003 62.270 62.300 -0.056 0.000 1.271 231 V CB 0.186 31.967 31.823 -0.069 0.000 1.053 231 V HN 0.262 nan 8.190 nan 0.000 0.476 232 H N 0.976 120.003 119.070 -0.072 0.000 2.886 232 H HA 0.441 4.992 4.556 -0.008 0.000 0.329 232 H C 1.098 176.359 175.328 -0.111 0.000 1.044 232 H CA 1.152 57.160 56.048 -0.065 0.000 1.456 232 H CB 0.580 30.307 29.762 -0.059 0.000 1.464 232 H HN 0.427 nan 8.280 nan 0.000 0.573 233 G N 3.756 112.222 108.800 -0.556 0.000 2.141 233 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.242 233 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.242 233 G C 0.179 174.926 174.900 -0.255 0.000 0.982 233 G CA 0.023 44.865 45.100 -0.429 0.000 0.662 233 G HN 0.601 nan 8.290 nan 0.000 0.527 234 K N 0.074 120.352 120.400 -0.202 0.000 2.087 234 K HA 0.688 5.003 4.320 -0.008 0.000 0.255 234 K C 0.618 177.167 176.600 -0.086 0.000 0.988 234 K CA -0.453 55.730 56.287 -0.174 0.000 0.915 234 K CB 1.883 34.279 32.500 -0.174 0.000 1.043 234 K HN 0.109 nan 8.250 nan 0.000 0.457 235 V N 1.892 121.788 119.914 -0.031 0.000 2.966 235 V HA 0.473 4.589 4.120 -0.008 0.000 0.317 235 V C -0.628 175.526 176.094 0.100 0.000 1.070 235 V CA -0.962 61.347 62.300 0.015 0.000 1.008 235 V CB 1.592 33.421 31.823 0.011 0.000 1.070 235 V HN 0.466 nan 8.190 nan 0.000 0.457 236 L N 2.326 123.583 121.223 0.056 0.000 2.596 236 L HA 0.477 4.812 4.340 -0.008 0.000 0.265 236 L C 0.109 177.007 176.870 0.046 0.000 0.962 236 L CA 0.087 54.956 54.840 0.049 0.000 0.891 236 L CB 1.955 44.002 42.059 -0.020 0.000 1.248 236 L HN 0.956 nan 8.230 nan 0.000 0.410 237 T N -0.352 114.243 114.554 0.067 0.000 2.847 237 T HA 0.209 4.554 4.350 -0.008 0.000 0.279 237 T C 1.178 175.937 174.700 0.098 0.000 0.984 237 T CA -0.026 62.131 62.100 0.095 0.000 0.988 237 T CB 0.664 69.594 68.868 0.104 0.000 1.040 237 T HN 0.463 nan 8.240 nan 0.000 0.528 238 Y N 1.789 122.116 120.300 0.045 0.000 2.128 238 Y HA -0.020 4.525 4.550 -0.008 0.000 0.284 238 Y C 2.534 178.459 175.900 0.043 0.000 1.154 238 Y CA 2.361 60.488 58.100 0.044 0.000 1.149 238 Y CB -0.973 37.505 38.460 0.030 0.000 0.976 238 Y HN 0.843 nan 8.280 nan 0.000 0.505 239 G N -0.477 108.457 108.800 0.225 0.000 2.446 239 G HA2 -0.298 3.658 3.960 -0.008 0.000 0.217 239 G HA3 -0.298 3.658 3.960 -0.008 0.000 0.217 239 G C 1.423 176.346 174.900 0.038 0.000 1.168 239 G CA 1.085 46.269 45.100 0.139 0.000 0.771 239 G HN 0.523 nan 8.290 nan 0.000 0.551 240 Q N -0.251 119.577 119.800 0.046 0.000 2.096 240 Q HA -0.032 4.303 4.340 -0.008 0.000 0.204 240 Q C 2.633 178.698 176.000 0.108 0.000 0.982 240 Q CA 1.157 56.998 55.803 0.063 0.000 0.850 240 Q CB -0.198 28.578 28.738 0.064 0.000 0.901 240 Q HN 0.541 nan 8.270 nan 0.000 0.422 241 I N 0.556 121.140 120.570 0.024 0.000 2.286 241 I HA -0.251 3.914 4.170 -0.008 0.000 0.245 241 I C 2.489 178.612 176.117 0.011 0.000 1.104 241 I CA 0.979 62.289 61.300 0.017 0.000 1.397 241 I CB -0.177 37.784 38.000 -0.066 0.000 1.072 241 I HN 0.129 nan 8.210 nan 0.000 0.417 242 K N 1.648 121.963 120.400 -0.142 0.000 2.063 242 K HA -0.269 4.046 4.320 -0.008 0.000 0.208 242 K C 2.225 178.867 176.600 0.071 0.000 1.048 242 K CA 1.665 57.902 56.287 -0.083 0.000 0.928 242 K CB -0.104 32.316 32.500 -0.133 0.000 0.713 242 K HN 0.101 nan 8.250 nan 0.000 0.442 243 K N -0.024 120.375 120.400 -0.003 0.000 2.000 243 K HA -0.222 4.093 4.320 -0.008 0.000 0.218 243 K C 1.827 178.332 176.600 -0.159 0.000 1.053 243 K CA 2.327 58.547 56.287 -0.111 0.000 0.946 243 K CB -0.469 31.892 32.500 -0.232 0.000 0.723 243 K HN 0.327 nan 8.250 nan 0.000 0.446 244 W N 0.076 121.308 121.300 -0.113 0.000 2.392 244 W HA -0.117 4.538 4.660 -0.009 0.000 0.279 244 W C 2.075 178.465 176.519 -0.215 0.000 1.225 244 W CA 0.583 57.764 57.345 -0.274 0.000 1.233 244 W CB -0.396 28.786 29.460 -0.463 0.000 1.122 244 W HN 0.196 nan 8.180 nan 0.000 0.561 245 F N 1.636 121.606 119.950 0.034 0.000 2.084 245 F HA -0.223 4.300 4.527 -0.007 0.000 0.296 245 F C 2.107 177.962 175.800 0.091 0.000 1.111 245 F CA 2.034 60.078 58.000 0.073 0.000 1.224 245 F CB -0.594 38.476 39.000 0.116 0.000 0.991 245 F HN -0.269 nan 8.300 nan 0.000 0.471 246 D N -0.329 120.183 120.400 0.187 0.000 2.123 246 D HA -0.169 4.466 4.640 -0.008 0.000 0.196 246 D C 2.246 178.551 176.300 0.009 0.000 0.992 246 D CA 2.032 56.086 54.000 0.090 0.000 0.833 246 D CB -0.765 40.093 40.800 0.097 0.000 0.954 246 D HN 0.303 nan 8.370 nan 0.000 0.455 247 T N 0.853 115.421 114.554 0.023 0.000 2.622 247 T HA -0.163 4.182 4.350 -0.008 0.000 0.266 247 T C 1.745 176.584 174.700 0.231 0.000 1.047 247 T CA 0.881 63.039 62.100 0.097 0.000 1.159 247 T CB -0.456 68.456 68.868 0.072 0.000 0.863 247 T HN 0.045 nan 8.240 nan 0.000 0.422 248 F N 2.269 122.159 119.950 -0.100 0.000 2.365 248 F HA 0.057 4.579 4.527 -0.008 0.000 0.300 248 F C 2.193 177.837 175.800 -0.260 0.000 1.090 248 F CA 0.347 58.262 58.000 -0.141 0.000 1.408 248 F CB -0.551 38.369 39.000 -0.133 0.000 1.060 248 F HN 0.323 nan 8.300 nan 0.000 0.534 249 K N 0.228 120.508 120.400 -0.200 0.000 2.365 249 K HA -0.055 4.261 4.320 -0.008 0.000 0.197 249 K C 1.357 177.851 176.600 -0.178 0.000 1.042 249 K CA 1.158 57.247 56.287 -0.330 0.000 0.987 249 K CB -0.357 31.852 32.500 -0.484 0.000 0.779 249 K HN 0.224 nan 8.250 nan 0.000 0.484 250 E N 1.444 121.587 120.200 -0.094 0.000 2.112 250 E HA 0.015 4.360 4.350 -0.008 0.000 0.190 250 E C 1.042 177.603 176.600 -0.065 0.000 0.979 250 E CA 0.703 57.068 56.400 -0.057 0.000 0.814 250 E CB -0.113 29.576 29.700 -0.019 0.000 0.762 250 E HN 0.509 nan 8.360 nan 0.000 0.460 251 I N -1.676 118.848 120.570 -0.077 0.000 2.822 251 I HA 0.469 4.634 4.170 -0.008 0.000 0.312 251 I C -2.710 173.331 176.117 -0.127 0.000 1.011 251 I CA -3.176 58.070 61.300 -0.090 0.000 1.105 251 I CB 1.292 39.244 38.000 -0.081 0.000 1.291 251 I HN -0.357 nan 8.210 nan 0.000 0.474 252 P HA 0.245 nan 4.420 nan 0.000 0.274 252 P C 0.200 177.421 177.300 -0.132 0.000 1.256 252 P CA -0.385 62.650 63.100 -0.108 0.000 0.795 252 P CB 0.806 32.459 31.700 -0.077 0.000 1.038 253 S N 0.004 115.638 115.700 -0.111 0.000 2.370 253 S HA -0.176 4.290 4.470 -0.008 0.000 0.226 253 S C 1.562 176.104 174.600 -0.097 0.000 1.033 253 S CA 1.230 59.365 58.200 -0.109 0.000 1.011 253 S CB -0.797 62.366 63.200 -0.062 0.000 0.852 253 S HN 0.540 nan 8.310 nan 0.000 0.457 254 E N 1.745 121.901 120.200 -0.073 0.000 2.086 254 E HA -0.226 4.119 4.350 -0.008 0.000 0.200 254 E C 1.912 178.472 176.600 -0.068 0.000 1.012 254 E CA 1.368 57.733 56.400 -0.059 0.000 0.812 254 E CB -0.505 29.165 29.700 -0.050 0.000 0.743 254 E HN 0.661 nan 8.360 nan 0.000 0.453 255 E N 0.401 120.551 120.200 -0.083 0.000 2.107 255 E HA -0.085 4.260 4.350 -0.008 0.000 0.191 255 E C 2.284 178.832 176.600 -0.087 0.000 0.982 255 E CA 0.344 56.694 56.400 -0.083 0.000 0.809 255 E CB -0.039 29.613 29.700 -0.080 0.000 0.756 255 E HN 0.183 nan 8.360 nan 0.000 0.459 256 R N 0.697 121.101 120.500 -0.160 0.000 2.103 256 R HA -0.156 4.179 4.340 -0.008 0.000 0.234 256 R C 2.755 179.047 176.300 -0.014 0.000 1.132 256 R CA 2.021 57.966 56.100 -0.258 0.000 0.925 256 R CB -0.543 29.441 30.300 -0.528 0.000 0.842 256 R HN 0.167 nan 8.270 nan 0.000 0.430 257 S N 0.794 116.476 115.700 -0.030 0.000 2.382 257 S HA -0.170 4.296 4.470 -0.008 0.000 0.228 257 S C 1.950 176.564 174.600 0.022 0.000 1.027 257 S CA 1.192 59.411 58.200 0.031 0.000 0.991 257 S CB -0.150 63.055 63.200 0.009 0.000 0.823 257 S HN 0.259 nan 8.310 nan 0.000 0.469 258 K N 1.340 121.727 120.400 -0.022 0.000 1.973 258 K HA -0.086 4.229 4.320 -0.008 0.000 0.212 258 K C 2.551 179.090 176.600 -0.102 0.000 1.047 258 K CA 1.446 57.701 56.287 -0.055 0.000 0.937 258 K CB -0.216 32.245 32.500 -0.064 0.000 0.721 258 K HN 0.251 nan 8.250 nan 0.000 0.440 259 R N -0.032 120.378 120.500 -0.150 0.000 2.120 259 R HA -0.029 4.306 4.340 -0.008 0.000 0.234 259 R C -0.373 175.550 176.300 -0.628 0.000 1.123 259 R CA 1.250 57.119 56.100 -0.386 0.000 0.975 259 R CB -0.179 29.837 30.300 -0.472 0.000 0.866 259 R HN 0.049 nan 8.270 nan 0.000 0.446 260 F N -0.189 119.762 119.950 0.003 0.000 2.482 260 F HA 0.398 4.923 4.527 -0.003 0.000 0.331 260 F C 1.179 176.971 175.800 -0.013 0.000 1.115 260 F CA -1.067 56.960 58.000 0.044 0.000 0.955 260 F CB 1.796 40.891 39.000 0.159 0.000 1.136 260 F HN -0.195 nan 8.300 nan 0.000 0.452 261 R N 0.964 121.498 120.500 0.057 0.000 2.066 261 R HA -0.113 4.223 4.340 -0.008 0.000 0.232 261 R C 1.615 177.981 176.300 0.110 0.000 1.131 261 R CA 1.229 57.230 56.100 -0.165 0.000 0.955 261 R CB -0.394 29.480 30.300 -0.710 0.000 0.851 261 R HN 0.650 nan 8.270 nan 0.000 0.432 262 Q N 1.285 121.259 119.800 0.290 0.000 2.515 262 Q HA 0.035 4.370 4.340 -0.008 0.000 0.212 262 Q C -0.046 176.072 176.000 0.197 0.000 0.970 262 Q CA 0.577 56.580 55.803 0.333 0.000 0.941 262 Q CB 0.226 29.132 28.738 0.281 0.000 0.998 262 Q HN 0.163 nan 8.270 nan 0.000 0.518 263 V N 3.087 123.120 119.914 0.198 0.000 2.304 263 V HA 0.085 4.200 4.120 -0.008 0.000 0.269 263 V C 0.434 176.595 176.094 0.111 0.000 1.036 263 V CA -0.584 61.809 62.300 0.153 0.000 0.840 263 V CB 0.829 32.770 31.823 0.196 0.000 1.036 263 V HN 0.236 nan 8.190 nan 0.000 0.466 264 E N 3.827 124.078 120.200 0.085 0.000 3.271 264 E HA -0.079 4.266 4.350 -0.008 0.000 0.332 264 E C 0.370 176.997 176.600 0.046 0.000 1.505 264 E CA 1.079 57.517 56.400 0.062 0.000 1.676 264 E CB 0.381 30.106 29.700 0.042 0.000 1.053 264 E HN 0.630 nan 8.360 nan 0.000 0.687 265 D N -1.903 118.516 120.400 0.031 0.000 2.479 265 D HA 0.186 4.821 4.640 -0.008 0.000 0.221 265 D C 1.470 177.781 176.300 0.018 0.000 1.104 265 D CA 0.020 54.032 54.000 0.020 0.000 0.849 265 D CB 0.137 40.945 40.800 0.013 0.000 1.072 265 D HN 0.298 nan 8.370 nan 0.000 0.502 266 R N 0.581 121.093 120.500 0.020 0.000 2.066 266 R HA 0.145 4.481 4.340 -0.008 0.000 0.224 266 R C 1.687 178.003 176.300 0.028 0.000 1.122 266 R CA 0.778 56.889 56.100 0.019 0.000 0.974 266 R CB 0.260 30.569 30.300 0.015 0.000 0.871 266 R HN -0.027 nan 8.270 nan 0.000 0.435 267 R N 0.031 120.551 120.500 0.033 0.000 2.236 267 R HA 0.076 4.411 4.340 -0.008 0.000 0.208 267 R C 2.154 178.489 176.300 0.059 0.000 1.036 267 R CA 0.617 56.745 56.100 0.048 0.000 1.001 267 R CB -0.094 30.233 30.300 0.045 0.000 0.896 267 R HN 0.222 nan 8.270 nan 0.000 0.464 268 A N 1.963 124.810 122.820 0.043 0.000 1.929 268 A HA -0.323 3.992 4.320 -0.008 0.000 0.221 268 A C 2.070 179.664 177.584 0.016 0.000 1.211 268 A CA 2.048 54.100 52.037 0.025 0.000 0.657 268 A CB -0.380 18.621 19.000 0.002 0.000 0.827 268 A HN 0.279 nan 8.150 nan 0.000 0.462 269 K N -0.647 119.767 120.400 0.024 0.000 2.044 269 K HA -0.010 4.305 4.320 -0.008 0.000 0.204 269 K C 1.795 178.437 176.600 0.070 0.000 1.045 269 K CA 1.256 57.559 56.287 0.026 0.000 0.951 269 K CB -0.186 32.331 32.500 0.029 0.000 0.738 269 K HN 0.442 nan 8.250 nan 0.000 0.443 270 V N -0.062 119.903 119.914 0.085 0.000 3.305 270 V HA -0.080 4.036 4.120 -0.008 0.000 0.269 270 V C 1.914 178.090 176.094 0.136 0.000 1.157 270 V CA 0.804 63.174 62.300 0.117 0.000 1.157 270 V CB -0.593 31.285 31.823 0.093 0.000 0.772 270 V HN 0.251 nan 8.190 nan 0.000 0.498 271 I N 0.150 120.798 120.570 0.129 0.000 2.335 271 I HA -0.180 3.985 4.170 -0.008 0.000 0.251 271 I C 2.019 178.248 176.117 0.187 0.000 1.129 271 I CA 1.691 63.086 61.300 0.158 0.000 1.402 271 I CB -0.318 37.802 38.000 0.201 0.000 1.069 271 I HN 0.410 nan 8.210 nan 0.000 0.424 272 L N 0.587 121.910 121.223 0.167 0.000 2.027 272 L HA -0.035 4.300 4.340 -0.008 0.000 0.206 272 L C 2.532 179.563 176.870 0.268 0.000 1.074 272 L CA 2.124 57.044 54.840 0.134 0.000 0.745 272 L CB -1.115 40.881 42.059 -0.106 0.000 0.898 272 L HN 0.258 nan 8.230 nan 0.000 0.433 273 A N -0.509 122.477 122.820 0.277 0.000 1.883 273 A HA -0.139 4.176 4.320 -0.008 0.000 0.217 273 A C 2.352 180.166 177.584 0.383 0.000 1.186 273 A CA 1.770 53.992 52.037 0.308 0.000 0.624 273 A CB -1.683 17.452 19.000 0.226 0.000 0.822 273 A HN 0.526 nan 8.150 nan 0.000 0.444 274 G N -0.071 108.898 108.800 0.282 0.000 2.440 274 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.218 274 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.218 274 G C 1.531 176.653 174.900 0.370 0.000 1.154 274 G CA 1.179 46.437 45.100 0.262 0.000 0.767 274 G HN 0.497 nan 8.290 nan 0.000 0.552 275 I N 1.207 122.010 120.570 0.388 0.000 2.226 275 I HA -0.088 4.077 4.170 -0.008 0.000 0.245 275 I C 3.098 179.492 176.117 0.461 0.000 1.100 275 I CA 0.953 62.509 61.300 0.426 0.000 1.374 275 I CB -0.525 37.691 38.000 0.359 0.000 1.057 275 I HN 0.254 nan 8.210 nan 0.000 0.413 276 G N 1.349 110.479 108.800 0.550 0.000 2.440 276 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.218 276 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.218 276 G C 1.683 176.810 174.900 0.379 0.000 1.154 276 G CA 0.647 46.055 45.100 0.514 0.000 0.767 276 G HN 0.300 nan 8.290 nan 0.000 0.552 277 I N -0.123 120.609 120.570 0.270 0.000 2.091 277 I HA -0.200 3.965 4.170 -0.008 0.000 0.239 277 I C 2.464 178.574 176.117 -0.011 0.000 1.061 277 I CA 1.251 62.572 61.300 0.035 0.000 1.317 277 I CB -0.414 37.508 38.000 -0.130 0.000 1.031 277 I HN 0.074 nan 8.210 nan 0.000 0.401 278 F N -0.004 120.028 119.950 0.136 0.000 2.307 278 F HA -0.223 4.300 4.527 -0.008 0.000 0.301 278 F C 2.167 178.010 175.800 0.072 0.000 1.076 278 F CA 0.964 59.018 58.000 0.089 0.000 1.383 278 F CB -0.511 38.517 39.000 0.047 0.000 1.055 278 F HN 0.067 nan 8.300 nan 0.000 0.526 279 L N 0.007 121.352 121.223 0.202 0.000 2.044 279 L HA -0.107 4.229 4.340 -0.008 0.000 0.205 279 L C 2.367 179.313 176.870 0.127 0.000 1.075 279 L CA 1.761 56.626 54.840 0.042 0.000 0.747 279 L CB -0.923 41.080 42.059 -0.093 0.000 0.903 279 L HN -0.144 nan 8.230 nan 0.000 0.435 280 K N -0.732 119.763 120.400 0.158 0.000 2.026 280 K HA -0.095 4.220 4.320 -0.008 0.000 0.208 280 K C 2.029 178.734 176.600 0.175 0.000 1.048 280 K CA 1.690 58.058 56.287 0.136 0.000 0.929 280 K CB -0.728 31.843 32.500 0.119 0.000 0.713 280 K HN 0.335 nan 8.250 nan 0.000 0.439 281 T N 2.148 116.824 114.554 0.204 0.000 2.624 281 T HA -0.189 4.156 4.350 -0.008 0.000 0.268 281 T C 1.851 176.767 174.700 0.360 0.000 1.041 281 T CA 1.403 63.689 62.100 0.310 0.000 1.159 281 T CB -0.264 68.756 68.868 0.253 0.000 0.863 281 T HN 0.002 nan 8.240 nan 0.000 0.434 282 L N 0.931 122.325 121.223 0.286 0.000 2.017 282 L HA -0.054 4.281 4.340 -0.008 0.000 0.208 282 L C 2.552 179.588 176.870 0.277 0.000 1.073 282 L CA 1.771 56.786 54.840 0.291 0.000 0.745 282 L CB -0.803 41.445 42.059 0.315 0.000 0.894 282 L HN 0.360 nan 8.230 nan 0.000 0.432 283 E N -0.083 120.274 120.200 0.261 0.000 2.038 283 E HA -0.258 4.087 4.350 -0.008 0.000 0.195 283 E C 2.004 178.652 176.600 0.081 0.000 1.000 283 E CA 2.019 58.502 56.400 0.139 0.000 0.803 283 E CB -0.155 29.618 29.700 0.122 0.000 0.750 283 E HN 0.560 nan 8.360 nan 0.000 0.448 284 I N -2.250 118.377 120.570 0.094 0.000 3.428 284 I HA 0.076 4.242 4.170 -0.008 0.000 0.286 284 I C 1.291 177.378 176.117 -0.050 0.000 1.287 284 I CA 0.790 62.088 61.300 -0.002 0.000 1.396 284 I CB -0.165 37.800 38.000 -0.058 0.000 1.062 284 I HN -0.029 nan 8.210 nan 0.000 0.471 285 F N 1.674 121.647 119.950 0.038 0.000 2.727 285 F HA 0.300 4.822 4.527 -0.008 0.000 0.302 285 F C 0.669 176.496 175.800 0.044 0.000 1.097 285 F CA -0.162 57.872 58.000 0.056 0.000 1.330 285 F CB -0.101 38.964 39.000 0.109 0.000 1.084 285 F HN 0.111 nan 8.300 nan 0.000 0.578 286 E N 1.327 121.623 120.200 0.159 0.000 2.230 286 E HA -0.220 4.125 4.350 -0.008 0.000 0.206 286 E C -0.650 176.021 176.600 0.117 0.000 1.309 286 E CA 0.289 56.742 56.400 0.089 0.000 0.697 286 E CB -1.039 28.681 29.700 0.033 0.000 1.146 286 E HN 0.202 nan 8.360 nan 0.000 0.363 287 K N 0.430 120.920 120.400 0.151 0.000 2.422 287 K HA 0.187 4.502 4.320 -0.008 0.000 0.251 287 K C 0.015 176.691 176.600 0.127 0.000 0.933 287 K CA -0.732 55.635 56.287 0.133 0.000 0.798 287 K CB 1.510 34.105 32.500 0.158 0.000 1.238 287 K HN -0.053 nan 8.250 nan 0.000 0.428 288 D N 0.254 120.712 120.400 0.097 0.000 2.347 288 D HA 0.001 4.636 4.640 -0.008 0.000 0.213 288 D C 1.041 177.421 176.300 0.133 0.000 0.985 288 D CA 0.466 54.532 54.000 0.109 0.000 0.879 288 D CB -0.011 40.829 40.800 0.067 0.000 0.919 288 D HN 0.612 nan 8.370 nan 0.000 0.526 289 C N -0.478 118.886 119.300 0.105 0.000 3.275 289 C HA 0.773 5.228 4.460 -0.008 0.000 0.340 289 C C -1.531 173.493 174.990 0.057 0.000 1.366 289 C CA -1.337 57.731 59.018 0.084 0.000 1.227 289 C CB 0.690 28.467 27.740 0.062 0.000 1.512 289 C HN 0.127 nan 8.230 nan 0.000 0.461 290 L N -0.468 120.774 121.223 0.030 0.000 2.322 290 L HA 0.931 5.266 4.340 -0.008 0.000 0.252 290 L C -0.858 175.993 176.870 -0.031 0.000 1.055 290 L CA -1.016 53.825 54.840 0.001 0.000 0.849 290 L CB 0.991 43.054 42.059 0.008 0.000 1.446 290 L HN 0.800 nan 8.230 nan 0.000 0.416 291 I N 0.658 121.193 120.570 -0.057 0.000 2.493 291 I HA 0.582 4.747 4.170 -0.008 0.000 0.298 291 I C -0.710 175.346 176.117 -0.101 0.000 0.998 291 I CA -1.230 60.016 61.300 -0.089 0.000 1.137 291 I CB 2.096 40.024 38.000 -0.120 0.000 1.310 291 I HN 0.316 nan 8.210 nan 0.000 0.445 292 V N 4.086 123.935 119.914 -0.108 0.000 2.407 292 V HA 0.274 4.389 4.120 -0.008 0.000 0.278 292 V C 0.196 176.249 176.094 -0.067 0.000 1.037 292 V CA -0.196 62.054 62.300 -0.084 0.000 0.900 292 V CB 1.403 33.194 31.823 -0.053 0.000 0.983 292 V HN 0.791 nan 8.190 nan 0.000 0.459 293 S N 2.101 117.822 115.700 0.036 0.000 2.501 293 S HA 0.369 4.834 4.470 -0.008 0.000 0.301 293 S C 0.463 175.262 174.600 0.331 0.000 1.096 293 S CA -0.525 57.807 58.200 0.219 0.000 1.063 293 S CB 1.650 64.963 63.200 0.188 0.000 1.042 293 S HN 0.901 nan 8.310 nan 0.000 0.494 294 D N 2.601 123.321 120.400 0.534 0.000 2.355 294 D HA 0.181 4.816 4.640 -0.008 0.000 0.206 294 D C -0.357 176.148 176.300 0.341 0.000 1.010 294 D CA 0.036 54.244 54.000 0.346 0.000 0.875 294 D CB 0.202 41.182 40.800 0.301 0.000 0.966 294 D HN 0.472 nan 8.370 nan 0.000 0.512 295 W N 0.568 121.871 121.300 0.005 0.000 2.202 295 W HA 0.556 5.210 4.660 -0.008 0.000 0.332 295 W C 1.081 177.619 176.519 0.031 0.000 1.263 295 W CA -0.054 57.281 57.345 -0.016 0.000 1.223 295 W CB 0.995 30.444 29.460 -0.019 0.000 1.128 295 W HN -0.007 nan 8.180 nan 0.000 0.573 296 G N 0.612 109.474 108.800 0.103 0.000 3.000 296 G HA2 0.220 4.175 3.960 -0.008 0.000 0.170 296 G HA3 0.220 4.175 3.960 -0.008 0.000 0.170 296 G C -0.049 174.866 174.900 0.025 0.000 1.160 296 G CA -0.219 44.929 45.100 0.080 0.000 0.945 296 G HN 0.432 nan 8.290 nan 0.000 0.593 297 L N 0.845 122.071 121.223 0.005 0.000 1.990 297 L HA 0.024 4.359 4.340 -0.008 0.000 0.213 297 L C 2.802 179.573 176.870 -0.165 0.000 1.072 297 L CA 2.467 57.287 54.840 -0.035 0.000 0.755 297 L CB -0.810 41.225 42.059 -0.040 0.000 0.889 297 L HN 0.553 nan 8.230 nan 0.000 0.432 298 R N -0.693 119.691 120.500 -0.193 0.000 2.113 298 R HA -0.237 4.098 4.340 -0.008 0.000 0.244 298 R C 2.042 178.136 176.300 -0.342 0.000 1.142 298 R CA 2.167 58.108 56.100 -0.266 0.000 0.953 298 R CB -0.268 29.875 30.300 -0.262 0.000 0.860 298 R HN 0.497 nan 8.270 nan 0.000 0.438 299 E N -1.204 118.741 120.200 -0.425 0.000 2.122 299 E HA 0.003 4.348 4.350 -0.008 0.000 0.190 299 E C 1.923 178.381 176.600 -0.236 0.000 0.977 299 E CA 0.979 57.038 56.400 -0.569 0.000 0.820 299 E CB -0.409 28.527 29.700 -1.273 0.000 0.770 299 E HN 0.435 nan 8.360 nan 0.000 0.462 300 G N 0.856 109.621 108.800 -0.059 0.000 2.469 300 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.220 300 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.220 300 G C 1.709 176.689 174.900 0.133 0.000 1.136 300 G CA 1.115 46.302 45.100 0.145 0.000 0.759 300 G HN 0.205 nan 8.290 nan 0.000 0.562 301 V N 0.739 120.562 119.914 -0.151 0.000 2.358 301 V HA -0.095 4.021 4.120 -0.008 0.000 0.246 301 V C 2.830 178.856 176.094 -0.113 0.000 1.047 301 V CA 1.085 63.206 62.300 -0.299 0.000 1.035 301 V CB -0.267 31.229 31.823 -0.544 0.000 0.658 301 V HN 0.220 nan 8.190 nan 0.000 0.452 302 L N -0.382 120.747 121.223 -0.156 0.000 2.056 302 L HA -0.088 4.247 4.340 -0.008 0.000 0.207 302 L C 2.495 179.312 176.870 -0.088 0.000 1.078 302 L CA 1.628 56.383 54.840 -0.142 0.000 0.749 302 L CB -1.497 40.435 42.059 -0.212 0.000 0.901 302 L HN 0.203 nan 8.230 nan 0.000 0.433 303 V N -1.017 118.865 119.914 -0.053 0.000 2.255 303 V HA -0.222 3.893 4.120 -0.008 0.000 0.247 303 V C 1.689 177.816 176.094 0.054 0.000 1.051 303 V CA 1.147 63.449 62.300 0.003 0.000 1.018 303 V CB -0.731 31.180 31.823 0.146 0.000 0.641 303 V HN 0.363 nan 8.190 nan 0.000 0.445 304 S N 0.230 116.015 115.700 0.141 0.000 2.945 304 S HA -0.090 4.375 4.470 -0.008 0.000 0.317 304 S C 0.697 175.346 174.600 0.081 0.000 0.836 304 S CA 1.242 59.544 58.200 0.170 0.000 2.148 304 S CB -0.922 62.499 63.200 0.368 0.000 1.289 304 S HN 0.715 nan 8.310 nan 0.000 0.689 305 E N 0.830 121.049 120.200 0.031 0.000 1.875 305 E HA 0.320 4.666 4.350 -0.008 0.000 0.253 305 E C -0.582 175.995 176.600 -0.038 0.000 1.692 305 E CA 0.980 57.380 56.400 -0.001 0.000 2.047 305 E CB -0.652 29.049 29.700 0.001 0.000 1.877 305 E HN 0.902 nan 8.360 nan 0.000 1.111 306 V N 0.000 119.888 119.914 -0.043 0.000 2.409 306 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 306 V CA 0.000 nan 62.300 nan 0.000 1.235 306 V CB 0.000 nan 31.823 nan 0.000 1.184 306 V HN 0.000 nan 8.190 nan 0.000 0.556