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 1r61_1_A DATA FIRST_RESID -1 DATA SEQUENCE AAMKVYDVTA PIYEGMPVYK NKPEKQPKRT TITNGYVTES RIDMDVHTGT DATA SEQUENCE HIDAPLHMVE GGATFETIPL NDLVGPCKLF DLTHVNDRIT KDDIAHLDIQ DATA SEQUENCE EGDFVLFKTK NSFEDAFHFE FIFVAEDAAR YLADKQIRGV GIDALGIERA DATA SEQUENCE QEGHPTHKTL FSAGVIIIEG LRLKDVPEGR YFMVAAPLKL VGTDAAPARV DATA SEQUENCE LLFDR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.593 177.584 0.015 0.000 1.274 -1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 -1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 0 A N -0.833 121.996 122.820 0.015 0.000 2.434 0 A HA 0.189 4.507 4.320 -0.003 0.000 0.686 0 A C -0.165 177.437 177.584 0.030 0.000 0.139 0 A CA 0.652 52.699 52.037 0.017 0.000 0.030 0 A CB -1.740 17.266 19.000 0.009 0.000 3.972 0 A HN 2.185 nan 8.150 nan 0.000 0.548 1 M N 2.730 122.355 119.600 0.041 0.000 2.217 1 M HA 0.220 4.698 4.480 -0.003 0.000 0.352 1 M C 0.397 176.735 176.300 0.064 0.000 1.376 1 M CA 0.546 55.894 55.300 0.079 0.000 1.107 1 M CB 0.243 32.908 32.600 0.108 0.000 1.723 1 M HN 0.607 nan 8.290 nan 0.000 0.461 2 K N 3.799 124.238 120.400 0.066 0.000 2.185 2 K HA 0.506 4.824 4.320 -0.003 0.000 0.269 2 K C -1.135 175.437 176.600 -0.047 0.000 0.987 2 K CA -0.781 55.468 56.287 -0.065 0.000 0.865 2 K CB 1.731 34.117 32.500 -0.190 0.000 1.090 2 K HN 0.426 nan 8.250 nan 0.000 0.450 3 V N 3.595 123.386 119.914 -0.205 0.000 2.439 3 V HA 0.264 4.382 4.120 -0.003 0.000 0.282 3 V C -0.843 175.020 176.094 -0.385 0.000 1.039 3 V CA -0.784 61.309 62.300 -0.346 0.000 0.913 3 V CB 0.198 31.800 31.823 -0.368 0.000 0.983 3 V HN 0.577 nan 8.190 nan 0.000 0.460 4 Y N 1.725 121.867 120.300 -0.263 0.000 2.335 4 Y HA 0.429 4.977 4.550 -0.003 0.000 0.338 4 Y C 0.160 175.921 175.900 -0.231 0.000 0.977 4 Y CA -0.762 57.214 58.100 -0.206 0.000 1.114 4 Y CB 1.523 39.853 38.460 -0.216 0.000 1.182 4 Y HN 0.603 nan 8.280 nan 0.000 0.463 5 D N 2.906 123.278 120.400 -0.046 0.000 2.295 5 D HA 0.225 4.863 4.640 -0.003 0.000 0.248 5 D C 0.049 176.322 176.300 -0.045 0.000 1.154 5 D CA -0.130 53.831 54.000 -0.065 0.000 0.857 5 D CB 1.459 42.224 40.800 -0.058 0.000 1.117 5 D HN 0.388 nan 8.370 nan 0.000 0.468 6 V N 1.290 121.165 119.914 -0.065 0.000 2.940 6 V HA 0.403 4.521 4.120 -0.003 0.000 0.366 6 V C 0.238 176.300 176.094 -0.053 0.000 1.353 6 V CA -0.459 61.798 62.300 -0.071 0.000 1.232 6 V CB 0.003 31.756 31.823 -0.116 0.000 1.278 6 V HN 0.372 nan 8.190 nan 0.000 0.546 7 T N 2.031 116.565 114.554 -0.033 0.000 2.888 7 T HA 0.822 5.170 4.350 -0.003 0.000 0.284 7 T C 0.249 174.952 174.700 0.005 0.000 1.017 7 T CA 0.227 62.318 62.100 -0.014 0.000 1.022 7 T CB 1.856 70.717 68.868 -0.011 0.000 1.013 7 T HN 0.729 nan 8.240 nan 0.000 0.465 8 A N 3.584 126.417 122.820 0.022 0.000 2.316 8 A HA 0.752 5.070 4.320 -0.003 0.000 0.284 8 A C -2.243 175.380 177.584 0.065 0.000 1.115 8 A CA -1.454 50.610 52.037 0.046 0.000 0.812 8 A CB -0.191 18.837 19.000 0.048 0.000 1.064 8 A HN 0.582 nan 8.150 nan 0.000 0.489 9 P HA 0.456 nan 4.420 nan 0.000 0.276 9 P C -0.961 176.447 177.300 0.179 0.000 1.244 9 P CA -0.087 63.108 63.100 0.157 0.000 0.801 9 P CB 0.730 32.556 31.700 0.211 0.000 1.006 10 I N 2.969 123.632 120.570 0.155 0.000 2.362 10 I HA 0.387 4.555 4.170 -0.003 0.000 0.289 10 I C -0.478 175.734 176.117 0.159 0.000 0.994 10 I CA -0.680 60.651 61.300 0.053 0.000 1.158 10 I CB 0.647 38.659 38.000 0.020 0.000 1.315 10 I HN 0.429 nan 8.210 nan 0.000 0.451 11 Y N 2.539 122.837 120.300 -0.003 0.000 2.624 11 Y HA 0.450 4.998 4.550 -0.003 0.000 0.334 11 Y C -0.943 174.955 175.900 -0.003 0.000 1.155 11 Y CA -1.485 56.613 58.100 -0.003 0.000 1.046 11 Y CB 0.591 39.051 38.460 0.000 0.000 1.316 11 Y HN 0.420 nan 8.280 nan 0.000 0.457 12 E N 1.167 121.430 120.200 0.105 0.000 2.417 12 E HA 0.365 4.713 4.350 -0.003 0.000 0.261 12 E C 0.642 177.294 176.600 0.087 0.000 1.000 12 E CA 1.033 57.454 56.400 0.036 0.000 0.919 12 E CB 0.502 30.233 29.700 0.051 0.000 0.955 12 E HN 1.126 nan 8.360 nan 0.000 0.455 13 G N 2.829 111.616 108.800 -0.022 0.000 2.179 13 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.220 13 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.220 13 G C 0.331 175.197 174.900 -0.057 0.000 0.990 13 G CA 0.169 45.295 45.100 0.042 0.000 0.646 13 G HN 0.587 nan 8.290 nan 0.000 0.517 14 M N 0.283 119.583 119.600 -0.500 0.000 2.226 14 M HA 0.623 5.101 4.480 -0.003 0.000 0.324 14 M C -2.335 173.819 176.300 -0.243 0.000 1.112 14 M CA -1.399 53.469 55.300 -0.721 0.000 1.176 14 M CB -0.033 31.890 32.600 -1.128 0.000 1.430 14 M HN -0.075 nan 8.290 nan 0.000 0.462 15 P HA 0.130 nan 4.420 nan 0.000 0.263 15 P C -0.846 176.414 177.300 -0.067 0.000 1.195 15 P CA -0.211 62.882 63.100 -0.013 0.000 0.762 15 P CB 0.378 32.130 31.700 0.085 0.000 0.799 16 V N 1.433 121.281 119.914 -0.111 0.000 3.078 16 V HA 0.460 4.578 4.120 -0.003 0.000 0.311 16 V C -0.829 175.029 176.094 -0.393 0.000 1.138 16 V CA -1.375 60.824 62.300 -0.168 0.000 1.007 16 V CB 1.534 33.265 31.823 -0.152 0.000 1.045 16 V HN 0.257 nan 8.190 nan 0.000 0.432 17 Y N 3.032 123.015 120.300 -0.528 0.000 2.802 17 Y HA 0.181 4.729 4.550 -0.003 0.000 0.333 17 Y C 1.449 176.780 175.900 -0.949 0.000 1.244 17 Y CA 1.028 58.642 58.100 -0.810 0.000 1.558 17 Y CB -0.079 38.141 38.460 -0.400 0.000 1.233 17 Y HN 0.939 nan 8.280 nan 0.000 0.547 18 K N 3.254 122.434 120.400 -2.033 0.000 3.274 18 K HA -0.423 3.895 4.320 -0.003 0.000 0.300 18 K C 0.245 176.548 176.600 -0.495 0.000 1.230 18 K CA 1.166 56.743 56.287 -1.184 0.000 0.884 18 K CB -1.555 30.582 32.500 -0.606 0.000 1.242 18 K HN 1.055 nan 8.250 nan 0.000 0.467 19 N N -0.773 117.613 118.700 -0.524 0.000 2.778 19 N HA -0.206 4.533 4.740 -0.003 0.000 0.249 19 N C -0.890 174.559 175.510 -0.103 0.000 1.069 19 N CA 1.296 54.239 53.050 -0.177 0.000 0.831 19 N CB -0.614 37.881 38.487 0.013 0.000 1.142 19 N HN 0.381 nan 8.380 nan 0.000 0.573 20 K N 0.766 121.088 120.400 -0.129 0.000 2.412 20 K HA 0.046 4.364 4.320 -0.003 0.000 0.284 20 K C -1.588 174.980 176.600 -0.054 0.000 1.046 20 K CA -1.324 54.925 56.287 -0.062 0.000 0.999 20 K CB 0.731 33.200 32.500 -0.051 0.000 0.941 20 K HN -0.023 nan 8.250 nan 0.000 0.474 21 P HA -0.168 nan 4.420 nan 0.000 0.218 21 P C 0.307 177.588 177.300 -0.031 0.000 1.149 21 P CA 1.166 64.249 63.100 -0.029 0.000 0.817 21 P CB 0.275 31.967 31.700 -0.014 0.000 0.785 22 E N 0.334 120.518 120.200 -0.027 0.000 2.171 22 E HA -0.198 4.151 4.350 -0.003 0.000 0.197 22 E C 1.630 178.208 176.600 -0.037 0.000 0.997 22 E CA 1.234 57.619 56.400 -0.026 0.000 0.810 22 E CB -0.756 28.933 29.700 -0.019 0.000 0.738 22 E HN 0.361 nan 8.360 nan 0.000 0.467 23 K N 0.478 120.848 120.400 -0.050 0.000 2.486 23 K HA 0.005 4.323 4.320 -0.003 0.000 0.194 23 K C 0.361 176.915 176.600 -0.076 0.000 1.033 23 K CA 0.249 56.497 56.287 -0.065 0.000 1.004 23 K CB 0.156 32.610 32.500 -0.077 0.000 0.798 23 K HN 0.168 nan 8.250 nan 0.000 0.495 24 Q N 1.530 121.289 119.800 -0.069 0.000 2.373 24 Q HA 0.129 4.467 4.340 -0.003 0.000 0.255 24 Q C -2.174 173.786 176.000 -0.066 0.000 0.980 24 Q CA -1.527 54.229 55.803 -0.077 0.000 0.882 24 Q CB 0.421 29.122 28.738 -0.061 0.000 1.249 24 Q HN 0.109 nan 8.270 nan 0.000 0.438 25 P HA 0.238 nan 4.420 nan 0.000 0.276 25 P C -1.194 176.087 177.300 -0.032 0.000 1.244 25 P CA -0.416 62.652 63.100 -0.053 0.000 0.801 25 P CB 0.925 32.590 31.700 -0.059 0.000 1.006 26 K N 1.027 121.414 120.400 -0.022 0.000 2.426 26 K HA 0.469 4.787 4.320 -0.003 0.000 0.254 26 K C -0.094 176.503 176.600 -0.006 0.000 0.936 26 K CA -0.588 55.693 56.287 -0.010 0.000 0.801 26 K CB 2.517 35.011 32.500 -0.010 0.000 1.139 26 K HN 0.302 nan 8.250 nan 0.000 0.424 27 R N 1.572 122.074 120.500 0.003 0.000 2.368 27 R HA 0.393 4.731 4.340 -0.003 0.000 0.302 27 R C -0.807 175.494 176.300 0.001 0.000 1.002 27 R CA -0.248 55.854 56.100 0.003 0.000 0.929 27 R CB 1.022 31.329 30.300 0.012 0.000 1.073 27 R HN 0.826 nan 8.270 nan 0.000 0.464 28 T N 0.145 114.697 114.554 -0.003 0.000 2.893 28 T HA 0.474 4.822 4.350 -0.003 0.000 0.293 28 T C -0.635 174.062 174.700 -0.005 0.000 1.027 28 T CA -0.637 61.462 62.100 -0.003 0.000 0.988 28 T CB 2.035 70.900 68.868 -0.005 0.000 1.043 28 T HN 0.432 nan 8.240 nan 0.000 0.461 29 T N 4.352 118.904 114.554 -0.004 0.000 2.908 29 T HA 0.719 5.067 4.350 -0.003 0.000 0.290 29 T C -0.306 174.390 174.700 -0.007 0.000 1.034 29 T CA -0.836 61.260 62.100 -0.006 0.000 1.010 29 T CB 1.112 69.978 68.868 -0.003 0.000 1.068 29 T HN 0.911 nan 8.240 nan 0.000 0.481 30 I N -0.735 119.829 120.570 -0.010 0.000 2.689 30 I HA 0.751 4.919 4.170 -0.003 0.000 0.299 30 I C -1.117 174.993 176.117 -0.012 0.000 1.059 30 I CA -0.723 60.571 61.300 -0.010 0.000 1.055 30 I CB 2.131 40.124 38.000 -0.011 0.000 1.243 30 I HN 0.456 nan 8.210 nan 0.000 0.425 31 T N 4.303 118.854 114.554 -0.006 0.000 2.848 31 T HA 0.403 4.752 4.350 -0.003 0.000 0.285 31 T C -0.292 174.410 174.700 0.003 0.000 0.995 31 T CA -0.535 61.563 62.100 -0.004 0.000 0.970 31 T CB 1.030 69.902 68.868 0.006 0.000 0.976 31 T HN 0.592 nan 8.240 nan 0.000 0.441 32 N N 2.691 121.388 118.700 -0.004 0.000 2.746 32 N HA 0.403 5.141 4.740 -0.003 0.000 0.250 32 N C 0.810 176.366 175.510 0.076 0.000 1.146 32 N CA -0.087 52.974 53.050 0.018 0.000 0.828 32 N CB 1.497 39.978 38.487 -0.009 0.000 1.158 32 N HN 0.984 nan 8.380 nan 0.000 0.519 33 G N 2.473 111.347 108.800 0.122 0.000 2.596 33 G HA2 -0.429 3.530 3.960 -0.003 0.000 0.304 33 G HA3 -0.429 3.530 3.960 -0.003 0.000 0.304 33 G C 0.775 175.825 174.900 0.250 0.000 1.189 33 G CA 0.963 46.194 45.100 0.219 0.000 0.986 33 G HN 0.688 nan 8.290 nan 0.000 0.548 34 Y N -0.399 119.900 120.300 -0.002 0.000 2.421 34 Y HA 0.452 5.000 4.550 -0.003 0.000 0.292 34 Y C 1.434 177.333 175.900 -0.002 0.000 1.136 34 Y CA 0.250 58.349 58.100 -0.002 0.000 1.255 34 Y CB -0.411 38.048 38.460 -0.002 0.000 0.991 34 Y HN 0.290 nan 8.280 nan 0.000 0.552 35 V N 1.956 121.754 119.914 -0.193 0.000 2.439 35 V HA 0.261 4.379 4.120 -0.003 0.000 0.282 35 V C -0.143 175.888 176.094 -0.106 0.000 1.039 35 V CA -0.360 61.788 62.300 -0.254 0.000 0.913 35 V CB 1.491 33.087 31.823 -0.378 0.000 0.983 35 V HN 0.235 nan 8.190 nan 0.000 0.460 36 T N 5.051 119.557 114.554 -0.080 0.000 2.890 36 T HA 0.475 4.823 4.350 -0.003 0.000 0.295 36 T C -0.716 173.958 174.700 -0.044 0.000 0.993 36 T CA -0.523 61.550 62.100 -0.044 0.000 0.979 36 T CB 1.052 69.907 68.868 -0.022 0.000 0.967 36 T HN 0.747 nan 8.240 nan 0.000 0.441 37 E N 1.571 121.748 120.200 -0.038 0.000 2.272 37 E HA 0.649 4.997 4.350 -0.003 0.000 0.269 37 E C -1.002 175.583 176.600 -0.024 0.000 0.877 37 E CA -0.711 55.669 56.400 -0.035 0.000 0.755 37 E CB 2.087 31.761 29.700 -0.043 0.000 1.192 37 E HN 0.414 nan 8.360 nan 0.000 0.422 38 S N 1.531 117.218 115.700 -0.021 0.000 2.568 38 S HA 0.558 5.026 4.470 -0.003 0.000 0.293 38 S C -0.660 173.930 174.600 -0.016 0.000 1.089 38 S CA -0.766 57.425 58.200 -0.015 0.000 0.945 38 S CB 1.500 64.693 63.200 -0.011 0.000 1.077 38 S HN 0.328 nan 8.310 nan 0.000 0.485 39 R N 0.700 121.191 120.500 -0.014 0.000 2.778 39 R HA 0.658 4.996 4.340 -0.003 0.000 0.277 39 R C -1.202 175.090 176.300 -0.013 0.000 0.977 39 R CA -0.801 55.289 56.100 -0.015 0.000 0.950 39 R CB 1.661 31.951 30.300 -0.016 0.000 1.165 39 R HN 0.511 nan 8.270 nan 0.000 0.474 40 I N 0.861 121.422 120.570 -0.016 0.000 2.436 40 I HA 0.207 4.376 4.170 -0.003 0.000 0.289 40 I C -1.378 174.726 176.117 -0.022 0.000 1.010 40 I CA -0.413 60.878 61.300 -0.016 0.000 1.098 40 I CB 1.698 39.689 38.000 -0.014 0.000 1.266 40 I HN 0.490 nan 8.210 nan 0.000 0.434 41 D N 8.831 129.218 120.400 -0.023 0.000 2.381 41 D HA 0.570 5.209 4.640 -0.003 0.000 0.235 41 D C -1.010 175.269 176.300 -0.034 0.000 1.068 41 D CA -0.381 53.602 54.000 -0.027 0.000 0.832 41 D CB 0.829 41.616 40.800 -0.023 0.000 1.101 41 D HN 0.541 nan 8.370 nan 0.000 0.515 42 M N 1.471 121.046 119.600 -0.043 0.000 2.484 42 M HA 0.467 4.945 4.480 -0.003 0.000 0.289 42 M C -1.007 175.255 176.300 -0.065 0.000 1.206 42 M CA -1.126 54.141 55.300 -0.055 0.000 0.892 42 M CB 1.947 34.513 32.600 -0.058 0.000 1.712 42 M HN 0.029 nan 8.290 nan 0.000 0.462 43 D N 1.975 122.332 120.400 -0.072 0.000 2.493 43 D HA 0.118 4.757 4.640 -0.003 0.000 0.240 43 D C 1.295 177.521 176.300 -0.123 0.000 1.142 43 D CA -0.033 53.919 54.000 -0.079 0.000 0.872 43 D CB 1.484 42.240 40.800 -0.073 0.000 1.173 43 D HN 0.602 nan 8.370 nan 0.000 0.467 44 V N 2.350 122.169 119.914 -0.158 0.000 3.241 44 V HA -0.096 4.022 4.120 -0.003 0.000 0.269 44 V C 1.191 177.047 176.094 -0.398 0.000 1.151 44 V CA 1.168 63.315 62.300 -0.254 0.000 1.158 44 V CB -0.734 30.916 31.823 -0.288 0.000 0.764 44 V HN 0.582 nan 8.190 nan 0.000 0.508 45 H N -0.061 118.818 119.070 -0.318 0.000 2.542 45 H HA 0.274 4.829 4.556 -0.003 0.000 0.283 45 H C 0.443 175.255 175.328 -0.861 0.000 1.059 45 H CA 0.268 55.856 56.048 -0.767 0.000 1.162 45 H CB 0.258 29.653 29.762 -0.611 0.000 1.539 45 H HN 0.437 nan 8.280 nan 0.000 0.543 46 T N 1.102 115.464 114.554 -0.321 0.000 2.908 46 T HA 0.197 4.545 4.350 -0.003 0.000 0.301 46 T C 1.314 175.951 174.700 -0.105 0.000 1.019 46 T CA 0.851 62.834 62.100 -0.195 0.000 1.152 46 T CB 0.808 69.602 68.868 -0.124 0.000 0.966 46 T HN 0.695 nan 8.240 nan 0.000 0.540 47 G N 4.323 113.101 108.800 -0.037 0.000 2.634 47 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.309 47 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.309 47 G C 0.201 175.220 174.900 0.198 0.000 1.265 47 G CA 0.244 45.375 45.100 0.052 0.000 0.998 47 G HN 0.893 nan 8.290 nan 0.000 0.551 48 T N 3.044 117.676 114.554 0.131 0.000 2.761 48 T HA 0.571 4.919 4.350 -0.003 0.000 0.296 48 T C 0.177 174.979 174.700 0.169 0.000 0.934 48 T CA 0.951 63.122 62.100 0.118 0.000 1.091 48 T CB 0.462 69.353 68.868 0.038 0.000 0.896 48 T HN 1.069 nan 8.240 nan 0.000 0.515 49 H N 1.411 120.480 119.070 -0.002 0.000 3.014 49 H HA 0.458 5.012 4.556 -0.003 0.000 0.337 49 H C -1.737 173.604 175.328 0.023 0.000 1.320 49 H CA -1.302 54.743 56.048 -0.004 0.000 1.128 49 H CB 0.719 30.473 29.762 -0.013 0.000 1.862 49 H HN 0.298 nan 8.280 nan 0.000 0.536 50 I N 1.555 122.148 120.570 0.038 0.000 2.441 50 I HA 0.291 4.459 4.170 -0.003 0.000 0.295 50 I C -0.453 175.711 176.117 0.079 0.000 0.994 50 I CA -0.234 61.075 61.300 0.015 0.000 1.144 50 I CB 1.554 39.572 38.000 0.030 0.000 1.314 50 I HN 0.543 nan 8.210 nan 0.000 0.445 51 D N 4.379 124.849 120.400 0.117 0.000 2.620 51 D HA 0.663 5.301 4.640 -0.003 0.000 0.252 51 D C -0.918 175.492 176.300 0.182 0.000 1.207 51 D CA -0.126 53.994 54.000 0.200 0.000 0.884 51 D CB 2.080 43.116 40.800 0.392 0.000 1.262 51 D HN 0.710 nan 8.370 nan 0.000 0.552 52 A N 3.842 126.622 122.820 -0.066 0.000 2.337 52 A HA 0.796 5.114 4.320 -0.003 0.000 0.331 52 A C -2.581 174.578 177.584 -0.708 0.000 1.137 52 A CA -1.660 50.250 52.037 -0.212 0.000 0.807 52 A CB 1.052 19.958 19.000 -0.157 0.000 1.250 52 A HN 0.408 nan 8.150 nan 0.000 0.468 53 P HA 0.029 nan 4.420 nan 0.000 0.264 53 P C 0.927 177.783 177.300 -0.741 0.000 1.193 53 P CA -0.213 62.305 63.100 -0.970 0.000 0.763 53 P CB 0.429 31.637 31.700 -0.819 0.000 0.810 54 L N 4.565 125.438 121.223 -0.583 0.000 2.129 54 L HA -0.225 4.114 4.340 -0.003 0.000 0.212 54 L C 2.208 178.953 176.870 -0.208 0.000 1.087 54 L CA 1.878 56.530 54.840 -0.313 0.000 0.757 54 L CB -1.333 40.614 42.059 -0.187 0.000 0.896 54 L HN 0.544 nan 8.230 nan 0.000 0.434 55 H N -2.800 116.214 119.070 -0.094 0.000 2.561 55 H HA -0.077 4.477 4.556 -0.003 0.000 0.278 55 H C 1.655 176.955 175.328 -0.047 0.000 1.014 55 H CA 0.930 56.946 56.048 -0.054 0.000 1.211 55 H CB -0.520 29.222 29.762 -0.034 0.000 1.365 55 H HN 0.426 nan 8.280 nan 0.000 0.594 56 M N 1.602 121.115 119.600 -0.146 0.000 2.595 56 M HA 0.056 4.535 4.480 -0.003 0.000 0.248 56 M C 0.338 176.616 176.300 -0.036 0.000 1.119 56 M CA 0.190 55.460 55.300 -0.050 0.000 1.079 56 M CB 0.787 33.315 32.600 -0.119 0.000 1.472 56 M HN 0.197 nan 8.290 nan 0.000 0.501 57 V N -1.254 118.630 119.914 -0.050 0.000 2.443 57 V HA 0.493 4.612 4.120 -0.003 0.000 0.272 57 V C -1.107 174.978 176.094 -0.015 0.000 1.002 57 V CA -0.575 61.707 62.300 -0.030 0.000 0.840 57 V CB 1.220 33.015 31.823 -0.047 0.000 1.042 57 V HN 0.089 nan 8.190 nan 0.000 0.446 58 E N 4.356 124.557 120.200 0.003 0.000 2.546 58 E HA 0.623 4.971 4.350 -0.003 0.000 0.227 58 E C 0.405 177.008 176.600 0.005 0.000 1.009 58 E CA -0.012 56.395 56.400 0.011 0.000 0.813 58 E CB 0.395 30.109 29.700 0.024 0.000 1.269 58 E HN 1.916 nan 8.360 nan 0.000 0.432 59 G N 1.986 110.786 108.800 0.001 0.000 2.871 59 G HA2 0.311 4.269 3.960 -0.003 0.000 0.262 59 G HA3 0.311 4.269 3.960 -0.003 0.000 0.262 59 G C 0.466 175.362 174.900 -0.006 0.000 1.126 59 G CA 0.020 45.119 45.100 -0.002 0.000 1.130 59 G HN 1.291 nan 8.290 nan 0.000 0.549 60 G N -0.612 108.185 108.800 -0.005 0.000 2.217 60 G HA2 0.521 4.479 3.960 -0.003 0.000 0.173 60 G HA3 0.521 4.479 3.960 -0.003 0.000 0.173 60 G C 0.881 175.784 174.900 0.005 0.000 1.324 60 G CA 1.298 46.396 45.100 -0.004 0.000 1.225 60 G HN 1.929 nan 8.290 nan 0.000 0.494 61 A N -1.979 120.850 122.820 0.016 0.000 1.963 61 A HA 0.583 4.901 4.320 -0.003 0.000 0.207 61 A C 1.725 179.340 177.584 0.051 0.000 1.243 61 A CA 2.542 54.604 52.037 0.042 0.000 0.728 61 A CB -0.788 18.256 19.000 0.074 0.000 0.895 61 A HN 2.480 nan 8.150 nan 0.000 0.467 62 T N -0.972 113.590 114.554 0.014 0.000 11.211 62 T HA -0.274 4.075 4.350 -0.003 0.000 0.581 62 T C 0.269 175.010 174.700 0.070 0.000 1.288 62 T CA 1.463 63.538 62.100 -0.042 0.000 3.104 62 T CB -1.381 67.472 68.868 -0.025 0.000 2.594 62 T HN 0.466 nan 8.240 nan 0.000 0.303 63 F N 1.818 121.763 119.950 -0.010 0.000 2.925 63 F HA 0.358 4.883 4.527 -0.003 0.000 0.302 63 F C 1.057 176.850 175.800 -0.012 0.000 1.189 63 F CA -0.651 57.343 58.000 -0.011 0.000 1.346 63 F CB 0.429 39.424 39.000 -0.008 0.000 0.954 63 F HN 0.331 nan 8.300 nan 0.000 0.506 64 E N 1.677 121.975 120.200 0.162 0.000 2.313 64 E HA 0.236 4.584 4.350 -0.003 0.000 0.276 64 E C -0.061 176.568 176.600 0.049 0.000 1.031 64 E CA -0.094 56.355 56.400 0.081 0.000 0.857 64 E CB 1.087 30.814 29.700 0.046 0.000 1.040 64 E HN 0.231 nan 8.360 nan 0.000 0.408 65 T N 0.583 115.154 114.554 0.028 0.000 2.896 65 T HA 0.447 4.795 4.350 -0.003 0.000 0.297 65 T C 0.113 174.810 174.700 -0.004 0.000 1.108 65 T CA -0.893 61.209 62.100 0.004 0.000 1.004 65 T CB 0.507 69.374 68.868 -0.001 0.000 1.159 65 T HN 0.343 nan 8.240 nan 0.000 0.499 66 I N 3.387 123.947 120.570 -0.017 0.000 2.821 66 I HA 0.154 4.322 4.170 -0.003 0.000 0.294 66 I C -1.696 174.421 176.117 0.001 0.000 1.210 66 I CA -1.108 60.182 61.300 -0.017 0.000 1.430 66 I CB 0.108 38.096 38.000 -0.021 0.000 1.356 66 I HN 0.505 nan 8.210 nan 0.000 0.563 67 P HA 0.173 nan 4.420 nan 0.000 0.277 67 P C 0.172 177.488 177.300 0.026 0.000 1.240 67 P CA -0.339 62.772 63.100 0.019 0.000 0.798 67 P CB 1.122 32.836 31.700 0.025 0.000 0.979 68 L N 1.044 122.283 121.223 0.027 0.000 2.607 68 L HA 0.071 4.409 4.340 -0.003 0.000 0.228 68 L C 1.471 178.360 176.870 0.031 0.000 1.123 68 L CA 0.230 55.086 54.840 0.026 0.000 0.890 68 L CB -0.747 41.325 42.059 0.022 0.000 1.103 68 L HN 0.244 nan 8.230 nan 0.000 0.468 69 N N 0.811 119.534 118.700 0.038 0.000 2.091 69 N HA -0.222 4.517 4.740 -0.003 0.000 0.193 69 N C 1.175 176.712 175.510 0.046 0.000 1.021 69 N CA 1.806 54.880 53.050 0.040 0.000 0.862 69 N CB -0.041 38.471 38.487 0.042 0.000 1.018 69 N HN 0.324 nan 8.380 nan 0.000 0.429 70 D N -0.856 119.586 120.400 0.071 0.000 2.423 70 D HA 0.148 4.786 4.640 -0.003 0.000 0.212 70 D C 1.606 177.995 176.300 0.149 0.000 1.060 70 D CA 0.050 54.128 54.000 0.130 0.000 0.872 70 D CB 0.227 41.126 40.800 0.165 0.000 1.012 70 D HN 0.210 nan 8.370 nan 0.000 0.503 71 L N 0.723 121.992 121.223 0.077 0.000 2.362 71 L HA 0.006 4.344 4.340 -0.003 0.000 0.219 71 L C 0.405 177.177 176.870 -0.164 0.000 1.134 71 L CA 0.562 55.370 54.840 -0.053 0.000 0.807 71 L CB 0.290 42.346 42.059 -0.005 0.000 0.927 71 L HN -0.216 nan 8.230 nan 0.000 0.447 72 V N 0.140 119.980 119.914 -0.123 0.000 2.349 72 V HA 0.816 4.934 4.120 -0.003 0.000 0.284 72 V C 0.283 176.198 176.094 -0.298 0.000 1.014 72 V CA -0.213 61.980 62.300 -0.178 0.000 0.826 72 V CB 0.905 32.717 31.823 -0.017 0.000 1.009 72 V HN 0.345 nan 8.190 nan 0.000 0.431 73 G N 6.395 114.748 108.800 -0.744 0.000 2.352 73 G HA2 0.293 4.251 3.960 -0.003 0.000 0.283 73 G HA3 0.293 4.251 3.960 -0.003 0.000 0.283 73 G C -3.568 170.889 174.900 -0.737 0.000 1.308 73 G CA -0.776 43.824 45.100 -0.833 0.000 0.892 73 G HN 0.420 nan 8.290 nan 0.000 0.504 74 P HA 0.503 nan 4.420 nan 0.000 0.275 74 P C 0.179 177.439 177.300 -0.066 0.000 1.228 74 P CA -0.179 62.859 63.100 -0.103 0.000 0.786 74 P CB 0.855 32.574 31.700 0.031 0.000 0.927 75 C N 0.552 119.841 119.300 -0.019 0.000 3.285 75 C HA 0.715 5.174 4.460 -0.003 0.000 0.320 75 C C -1.221 173.790 174.990 0.034 0.000 1.411 75 C CA -1.053 57.981 59.018 0.025 0.000 1.429 75 C CB 1.588 29.299 27.740 -0.049 0.000 1.812 75 C HN 0.424 nan 8.230 nan 0.000 0.454 76 K N 0.979 121.390 120.400 0.018 0.000 2.376 76 K HA 0.683 5.001 4.320 -0.003 0.000 0.257 76 K C -1.441 175.034 176.600 -0.208 0.000 0.939 76 K CA -0.334 55.868 56.287 -0.141 0.000 0.809 76 K CB 2.153 34.546 32.500 -0.178 0.000 1.121 76 K HN 0.729 nan 8.250 nan 0.000 0.425 77 L N 3.681 124.767 121.223 -0.228 0.000 2.307 77 L HA 0.559 4.897 4.340 -0.003 0.000 0.284 77 L C -1.534 175.143 176.870 -0.320 0.000 1.023 77 L CA -0.678 54.069 54.840 -0.154 0.000 0.810 77 L CB 0.567 42.604 42.059 -0.036 0.000 1.231 77 L HN 0.464 nan 8.230 nan 0.000 0.423 78 F N 2.581 122.654 119.950 0.206 0.000 2.482 78 F HA 0.306 4.831 4.527 -0.003 0.000 0.331 78 F C 0.072 175.984 175.800 0.187 0.000 1.115 78 F CA -0.820 57.307 58.000 0.211 0.000 0.955 78 F CB 1.454 40.622 39.000 0.280 0.000 1.136 78 F HN 0.378 nan 8.300 nan 0.000 0.452 79 D N 4.404 124.994 120.400 0.317 0.000 2.352 79 D HA 0.203 4.841 4.640 -0.003 0.000 0.245 79 D C -0.098 176.351 176.300 0.248 0.000 1.224 79 D CA 0.259 54.406 54.000 0.246 0.000 0.879 79 D CB 0.581 41.503 40.800 0.204 0.000 1.057 79 D HN 0.577 nan 8.370 nan 0.000 0.491 80 L N 3.611 124.917 121.223 0.138 0.000 3.141 80 L HA 0.087 4.425 4.340 -0.003 0.000 0.267 80 L C 1.972 178.730 176.870 -0.186 0.000 1.281 80 L CA -0.155 54.626 54.840 -0.099 0.000 1.037 80 L CB 0.357 42.286 42.059 -0.216 0.000 1.407 80 L HN 0.366 nan 8.230 nan 0.000 0.566 81 T N -4.614 109.947 114.554 0.012 0.000 3.051 81 T HA -0.176 4.173 4.350 -0.003 0.000 0.269 81 T C 1.589 176.256 174.700 -0.054 0.000 1.127 81 T CA 1.338 63.434 62.100 -0.005 0.000 1.107 81 T CB -0.502 68.379 68.868 0.023 0.000 0.898 81 T HN 0.636 nan 8.240 nan 0.000 0.517 82 H N 0.064 119.116 119.070 -0.028 0.000 2.529 82 H HA 0.437 4.992 4.556 -0.003 0.000 0.277 82 H C 0.591 175.890 175.328 -0.049 0.000 0.999 82 H CA -0.235 55.787 56.048 -0.043 0.000 1.256 82 H CB -0.777 28.965 29.762 -0.034 0.000 1.402 82 H HN 0.212 nan 8.280 nan 0.000 0.566 83 V N 2.565 122.170 119.914 -0.515 0.000 2.655 83 V HA -0.036 4.082 4.120 -0.003 0.000 0.300 83 V C 0.170 176.162 176.094 -0.169 0.000 1.044 83 V CA -0.186 61.905 62.300 -0.348 0.000 1.095 83 V CB 0.703 32.289 31.823 -0.395 0.000 0.952 83 V HN 0.545 nan 8.190 nan 0.000 0.485 84 N N 3.027 121.655 118.700 -0.120 0.000 2.370 84 N HA 0.307 5.045 4.740 -0.003 0.000 0.303 84 N C 0.443 175.894 175.510 -0.097 0.000 1.103 84 N CA -0.314 52.686 53.050 -0.084 0.000 0.848 84 N CB 1.728 40.183 38.487 -0.053 0.000 1.235 84 N HN 0.858 nan 8.380 nan 0.000 0.496 85 D N 0.001 120.360 120.400 -0.067 0.000 4.241 85 D HA -0.259 4.379 4.640 -0.003 0.000 0.223 85 D C -0.425 175.778 176.300 -0.161 0.000 1.238 85 D CA 2.248 56.212 54.000 -0.061 0.000 2.331 85 D CB -0.188 40.583 40.800 -0.049 0.000 1.209 85 D HN 0.883 nan 8.370 nan 0.000 0.407 86 R N -0.278 120.042 120.500 -0.300 0.000 2.664 86 R HA 0.532 4.870 4.340 -0.003 0.000 0.260 86 R C -1.149 174.889 176.300 -0.435 0.000 1.062 86 R CA -0.838 54.909 56.100 -0.588 0.000 0.902 86 R CB 0.227 29.839 30.300 -1.146 0.000 1.258 86 R HN 0.178 nan 8.270 nan 0.000 0.465 87 I N 2.702 123.013 120.570 -0.431 0.000 2.371 87 I HA 0.238 4.406 4.170 -0.003 0.000 0.290 87 I C 0.582 176.513 176.117 -0.311 0.000 1.028 87 I CA -0.269 60.818 61.300 -0.354 0.000 1.345 87 I CB 1.651 39.425 38.000 -0.377 0.000 1.407 87 I HN 0.805 nan 8.210 nan 0.000 0.501 88 T N 1.421 115.821 114.554 -0.258 0.000 2.940 88 T HA 0.319 4.667 4.350 -0.003 0.000 0.288 88 T C 0.860 175.442 174.700 -0.197 0.000 1.045 88 T CA -0.924 61.059 62.100 -0.195 0.000 1.018 88 T CB 2.033 70.805 68.868 -0.160 0.000 1.151 88 T HN 0.592 nan 8.240 nan 0.000 0.529 89 K N -0.039 120.261 120.400 -0.167 0.000 2.059 89 K HA -0.197 4.121 4.320 -0.003 0.000 0.212 89 K C 1.101 177.526 176.600 -0.292 0.000 1.050 89 K CA 2.126 58.267 56.287 -0.242 0.000 0.927 89 K CB -0.309 32.075 32.500 -0.193 0.000 0.714 89 K HN 0.572 nan 8.250 nan 0.000 0.447 90 D N 0.569 120.854 120.400 -0.192 0.000 2.347 90 D HA -0.068 4.570 4.640 -0.003 0.000 0.213 90 D C 1.002 177.243 176.300 -0.099 0.000 0.985 90 D CA 0.582 54.496 54.000 -0.142 0.000 0.879 90 D CB 0.003 40.749 40.800 -0.089 0.000 0.919 90 D HN 0.237 nan 8.370 nan 0.000 0.526 91 D N 0.215 120.526 120.400 -0.148 0.000 2.312 91 D HA -0.034 4.604 4.640 -0.003 0.000 0.211 91 D C 1.952 178.100 176.300 -0.254 0.000 0.964 91 D CA 0.565 54.488 54.000 -0.129 0.000 0.877 91 D CB 0.490 41.168 40.800 -0.203 0.000 0.924 91 D HN 0.467 nan 8.370 nan 0.000 0.515 92 I N -4.196 116.139 120.570 -0.393 0.000 4.338 92 I HA 0.385 4.553 4.170 -0.003 0.000 0.329 92 I C 1.777 177.549 176.117 -0.576 0.000 1.378 92 I CA -0.263 60.708 61.300 -0.548 0.000 1.170 92 I CB 0.419 38.158 38.000 -0.434 0.000 1.206 92 I HN -0.247 nan 8.210 nan 0.000 0.432 93 A N 2.446 124.929 122.820 -0.561 0.000 2.019 93 A HA -0.194 4.125 4.320 -0.003 0.000 0.219 93 A C 2.258 179.702 177.584 -0.233 0.000 1.164 93 A CA 1.863 53.566 52.037 -0.556 0.000 0.644 93 A CB -1.179 17.529 19.000 -0.486 0.000 0.805 93 A HN 0.786 nan 8.150 nan 0.000 0.449 94 H N -1.187 117.805 119.070 -0.131 0.000 2.551 94 H HA 0.287 4.841 4.556 -0.003 0.000 0.266 94 H C 0.472 175.788 175.328 -0.021 0.000 0.977 94 H CA -0.115 55.899 56.048 -0.056 0.000 1.163 94 H CB -0.578 29.153 29.762 -0.052 0.000 1.381 94 H HN 0.355 nan 8.280 nan 0.000 0.581 95 L N 1.665 122.646 121.223 -0.404 0.000 2.466 95 L HA 0.027 4.366 4.340 -0.003 0.000 0.257 95 L C 0.520 177.388 176.870 -0.004 0.000 1.189 95 L CA -0.342 54.357 54.840 -0.235 0.000 0.813 95 L CB 0.526 42.211 42.059 -0.623 0.000 1.118 95 L HN 0.064 nan 8.230 nan 0.000 0.471 96 D N 2.348 122.849 120.400 0.167 0.000 2.551 96 D HA 0.288 4.926 4.640 -0.003 0.000 0.223 96 D C -0.539 175.910 176.300 0.248 0.000 1.144 96 D CA 0.085 54.206 54.000 0.201 0.000 1.025 96 D CB -0.257 40.669 40.800 0.209 0.000 1.085 96 D HN 0.205 nan 8.370 nan 0.000 0.506 97 I N 3.038 123.700 120.570 0.153 0.000 2.433 97 I HA 0.278 4.446 4.170 -0.003 0.000 0.292 97 I C 0.013 176.176 176.117 0.076 0.000 1.001 97 I CA -0.823 60.564 61.300 0.145 0.000 1.119 97 I CB 1.563 39.624 38.000 0.101 0.000 1.289 97 I HN 0.118 nan 8.210 nan 0.000 0.438 98 Q N 4.086 123.923 119.800 0.062 0.000 2.484 98 Q HA 0.354 4.692 4.340 -0.003 0.000 0.285 98 Q C -0.775 175.221 176.000 -0.007 0.000 1.097 98 Q CA -0.981 54.835 55.803 0.021 0.000 0.802 98 Q CB 1.876 30.637 28.738 0.039 0.000 1.444 98 Q HN 0.574 nan 8.270 nan 0.000 0.429 99 E N -0.269 119.918 120.200 -0.022 0.000 2.529 99 E HA 0.164 4.512 4.350 -0.003 0.000 0.259 99 E C 0.596 177.190 176.600 -0.010 0.000 0.966 99 E CA 1.385 57.768 56.400 -0.029 0.000 0.937 99 E CB -0.133 29.552 29.700 -0.025 0.000 0.923 99 E HN 0.782 nan 8.360 nan 0.000 0.468 100 G N 3.769 112.558 108.800 -0.017 0.000 2.217 100 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.246 100 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.246 100 G C -0.132 174.775 174.900 0.012 0.000 0.990 100 G CA 0.148 45.248 45.100 -0.001 0.000 0.627 100 G HN 0.651 nan 8.290 nan 0.000 0.522 101 D N -0.436 119.972 120.400 0.013 0.000 2.344 101 D HA 0.553 5.191 4.640 -0.003 0.000 0.244 101 D C -0.249 176.071 176.300 0.033 0.000 1.134 101 D CA -0.026 54.007 54.000 0.055 0.000 0.930 101 D CB 0.675 41.525 40.800 0.084 0.000 1.175 101 D HN 0.122 nan 8.370 nan 0.000 0.437 102 F N 1.282 121.220 119.950 -0.019 0.000 2.402 102 F HA 0.333 4.858 4.527 -0.003 0.000 0.355 102 F C -0.235 175.537 175.800 -0.047 0.000 1.123 102 F CA -0.769 57.202 58.000 -0.048 0.000 1.021 102 F CB 0.955 39.914 39.000 -0.067 0.000 1.160 102 F HN 0.044 nan 8.300 nan 0.000 0.451 103 V N 5.140 125.147 119.914 0.155 0.000 2.628 103 V HA 0.684 4.802 4.120 -0.003 0.000 0.306 103 V C -1.074 174.955 176.094 -0.107 0.000 1.045 103 V CA -0.877 61.474 62.300 0.085 0.000 0.905 103 V CB 1.766 33.630 31.823 0.068 0.000 0.997 103 V HN 0.656 nan 8.190 nan 0.000 0.436 104 L N 4.166 125.350 121.223 -0.065 0.000 2.346 104 L HA 0.633 4.972 4.340 -0.003 0.000 0.276 104 L C -1.270 175.641 176.870 0.068 0.000 1.006 104 L CA -0.308 54.468 54.840 -0.106 0.000 0.817 104 L CB 2.037 44.070 42.059 -0.043 0.000 1.272 104 L HN 0.531 nan 8.230 nan 0.000 0.421 105 F N 1.947 121.978 119.950 0.135 0.000 2.375 105 F HA 0.362 4.888 4.527 -0.003 0.000 0.361 105 F C 0.371 176.220 175.800 0.083 0.000 1.117 105 F CA -1.313 56.766 58.000 0.131 0.000 1.037 105 F CB 1.440 40.492 39.000 0.088 0.000 1.192 105 F HN 0.331 nan 8.300 nan 0.000 0.452 106 K N 2.947 123.516 120.400 0.282 0.000 2.276 106 K HA 0.491 4.809 4.320 -0.003 0.000 0.285 106 K C 0.046 176.752 176.600 0.177 0.000 1.062 106 K CA -0.066 56.329 56.287 0.181 0.000 0.918 106 K CB 0.585 33.173 32.500 0.147 0.000 1.055 106 K HN 0.798 nan 8.250 nan 0.000 0.477 107 T N 0.251 114.901 114.554 0.162 0.000 2.773 107 T HA 0.298 4.646 4.350 -0.003 0.000 0.278 107 T C 0.826 175.648 174.700 0.202 0.000 1.011 107 T CA -0.890 61.285 62.100 0.124 0.000 1.014 107 T CB 0.985 69.903 68.868 0.083 0.000 1.293 107 T HN 0.545 nan 8.240 nan 0.000 0.554 108 K N 0.422 120.898 120.400 0.126 0.000 2.218 108 K HA -0.170 4.148 4.320 -0.003 0.000 0.205 108 K C 1.978 178.688 176.600 0.182 0.000 1.046 108 K CA 1.960 58.337 56.287 0.149 0.000 0.933 108 K CB -0.534 31.979 32.500 0.022 0.000 0.728 108 K HN 0.559 nan 8.250 nan 0.000 0.454 109 N N 0.137 118.912 118.700 0.124 0.000 2.205 109 N HA -0.136 4.602 4.740 -0.003 0.000 0.186 109 N C 1.552 177.098 175.510 0.060 0.000 1.015 109 N CA 0.989 54.085 53.050 0.078 0.000 0.862 109 N CB -0.053 38.485 38.487 0.085 0.000 0.986 109 N HN 0.003 nan 8.380 nan 0.000 0.429 110 S N -0.170 115.568 115.700 0.063 0.000 2.442 110 S HA -0.020 4.448 4.470 -0.003 0.000 0.236 110 S C 0.776 175.192 174.600 -0.306 0.000 1.007 110 S CA 0.861 58.977 58.200 -0.140 0.000 0.965 110 S CB -0.156 62.892 63.200 -0.253 0.000 0.773 110 S HN 0.307 nan 8.310 nan 0.000 0.504 111 F N 1.295 121.242 119.950 -0.004 0.000 2.641 111 F HA 0.338 4.863 4.527 -0.003 0.000 0.302 111 F C 0.630 176.422 175.800 -0.014 0.000 1.098 111 F CA -0.150 57.848 58.000 -0.004 0.000 1.318 111 F CB 0.323 39.318 39.000 -0.008 0.000 1.035 111 F HN 0.010 nan 8.300 nan 0.000 0.551 112 E N 0.019 120.262 120.200 0.072 0.000 2.222 112 E HA 0.171 4.519 4.350 -0.003 0.000 0.267 112 E C -0.203 176.453 176.600 0.094 0.000 0.884 112 E CA -0.390 56.044 56.400 0.056 0.000 0.764 112 E CB 1.471 31.097 29.700 -0.123 0.000 1.169 112 E HN -0.015 nan 8.360 nan 0.000 0.413 113 D N 0.959 121.438 120.400 0.132 0.000 2.338 113 D HA 0.091 4.729 4.640 -0.003 0.000 0.208 113 D C 0.361 176.755 176.300 0.156 0.000 0.997 113 D CA 0.302 54.375 54.000 0.120 0.000 0.880 113 D CB 0.448 41.311 40.800 0.104 0.000 0.980 113 D HN 0.408 nan 8.370 nan 0.000 0.509 114 A N 0.362 123.301 122.820 0.200 0.000 2.264 114 A HA 0.406 4.724 4.320 -0.003 0.000 0.304 114 A C -0.462 177.248 177.584 0.211 0.000 1.100 114 A CA -0.530 51.608 52.037 0.169 0.000 0.839 114 A CB 0.326 19.377 19.000 0.084 0.000 1.121 114 A HN 0.055 nan 8.150 nan 0.000 0.496 115 F N 1.689 121.658 119.950 0.032 0.000 2.538 115 F HA 0.227 4.752 4.527 -0.003 0.000 0.371 115 F C 0.341 176.120 175.800 -0.034 0.000 1.087 115 F CA 0.683 58.688 58.000 0.008 0.000 1.250 115 F CB 0.229 39.172 39.000 -0.094 0.000 1.110 115 F HN 0.506 nan 8.300 nan 0.000 0.570 116 H N 7.494 126.036 119.070 -0.880 0.000 2.505 116 H HA 0.142 4.696 4.556 -0.003 0.000 0.338 116 H C 0.564 175.423 175.328 -0.782 0.000 1.057 116 H CA -0.407 55.327 56.048 -0.524 0.000 1.202 116 H CB 1.196 30.850 29.762 -0.180 0.000 1.466 116 H HN 0.727 nan 8.280 nan 0.000 0.499 117 F N 1.218 120.984 119.950 -0.306 0.000 2.161 117 F HA -0.155 4.370 4.527 -0.003 0.000 0.300 117 F C 1.488 177.226 175.800 -0.104 0.000 1.089 117 F CA 1.258 59.213 58.000 -0.075 0.000 1.282 117 F CB 0.303 39.321 39.000 0.029 0.000 1.010 117 F HN 0.425 nan 8.300 nan 0.000 0.485 118 E N 1.147 121.411 120.200 0.107 0.000 2.464 118 E HA 0.108 4.456 4.350 -0.003 0.000 0.260 118 E C -0.495 176.114 176.600 0.015 0.000 1.318 118 E CA -0.433 55.962 56.400 -0.009 0.000 1.571 118 E CB -0.526 29.200 29.700 0.043 0.000 1.525 118 E HN 0.235 nan 8.360 nan 0.000 0.449 119 F N -0.544 119.432 119.950 0.043 0.000 2.490 119 F HA 0.194 4.720 4.527 -0.003 0.000 0.336 119 F C 0.517 176.422 175.800 0.174 0.000 1.178 119 F CA -1.161 56.873 58.000 0.057 0.000 1.301 119 F CB 0.246 39.263 39.000 0.028 0.000 1.175 119 F HN -0.077 nan 8.300 nan 0.000 0.593 120 I N 3.861 124.639 120.570 0.347 0.000 2.533 120 I HA 0.101 4.269 4.170 -0.003 0.000 0.284 120 I C -0.057 176.318 176.117 0.430 0.000 1.109 120 I CA -0.350 61.087 61.300 0.230 0.000 1.412 120 I CB -0.837 37.222 38.000 0.098 0.000 1.396 120 I HN 0.781 nan 8.210 nan 0.000 0.543 121 F N 5.386 125.433 119.950 0.162 0.000 2.654 121 F HA 0.762 5.287 4.527 -0.003 0.000 0.334 121 F C -0.597 175.266 175.800 0.104 0.000 1.078 121 F CA -1.266 56.863 58.000 0.215 0.000 0.986 121 F CB 0.834 39.959 39.000 0.208 0.000 1.362 121 F HN -0.039 nan 8.300 nan 0.000 0.498 122 V N 2.753 122.825 119.914 0.263 0.000 2.389 122 V HA 0.574 4.692 4.120 -0.003 0.000 0.264 122 V C 0.650 176.829 176.094 0.141 0.000 1.049 122 V CA -0.397 61.956 62.300 0.088 0.000 0.932 122 V CB -0.066 31.851 31.823 0.156 0.000 1.011 122 V HN 1.049 nan 8.190 nan 0.000 0.475 123 A N 3.529 126.287 122.820 -0.103 0.000 2.313 123 A HA 0.314 4.632 4.320 -0.003 0.000 0.261 123 A C 1.381 179.017 177.584 0.088 0.000 1.090 123 A CA -0.005 52.059 52.037 0.045 0.000 0.807 123 A CB 0.223 19.145 19.000 -0.131 0.000 1.055 123 A HN 0.945 nan 8.150 nan 0.000 0.492 124 E N 0.025 120.297 120.200 0.120 0.000 2.070 124 E HA -0.294 4.054 4.350 -0.003 0.000 0.197 124 E C 1.250 177.884 176.600 0.056 0.000 1.004 124 E CA 1.987 58.439 56.400 0.086 0.000 0.805 124 E CB -0.094 29.653 29.700 0.079 0.000 0.744 124 E HN 0.826 nan 8.360 nan 0.000 0.451 125 D N 0.099 120.520 120.400 0.035 0.000 2.178 125 D HA -0.130 4.508 4.640 -0.003 0.000 0.202 125 D C 1.757 178.083 176.300 0.044 0.000 0.974 125 D CA 1.311 55.328 54.000 0.028 0.000 0.841 125 D CB -0.361 40.439 40.800 -0.000 0.000 0.953 125 D HN 0.260 nan 8.370 nan 0.000 0.478 126 A N 1.088 123.921 122.820 0.021 0.000 1.897 126 A HA 0.275 4.593 4.320 -0.003 0.000 0.215 126 A C 2.469 180.124 177.584 0.119 0.000 1.181 126 A CA 1.852 53.917 52.037 0.047 0.000 0.620 126 A CB -0.827 18.154 19.000 -0.031 0.000 0.821 126 A HN 0.340 nan 8.150 nan 0.000 0.443 127 A N 0.088 122.954 122.820 0.078 0.000 1.940 127 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 127 A C 2.259 179.873 177.584 0.051 0.000 1.176 127 A CA 1.559 53.629 52.037 0.056 0.000 0.631 127 A CB -0.452 18.565 19.000 0.028 0.000 0.814 127 A HN 0.546 nan 8.150 nan 0.000 0.446 128 R N -2.291 118.249 120.500 0.067 0.000 2.073 128 R HA -0.104 4.234 4.340 -0.003 0.000 0.229 128 R C 2.175 178.517 176.300 0.070 0.000 1.120 128 R CA 1.452 57.585 56.100 0.056 0.000 0.967 128 R CB -0.577 29.758 30.300 0.057 0.000 0.862 128 R HN 0.693 nan 8.270 nan 0.000 0.436 129 Y N 1.898 122.191 120.300 -0.011 0.000 2.114 129 Y HA -0.234 4.314 4.550 -0.003 0.000 0.282 129 Y C 1.914 177.806 175.900 -0.012 0.000 1.165 129 Y CA 1.598 59.689 58.100 -0.015 0.000 1.148 129 Y CB -0.320 38.124 38.460 -0.028 0.000 0.972 129 Y HN -0.062 nan 8.280 nan 0.000 0.504 130 L N -0.481 120.713 121.223 -0.048 0.000 2.109 130 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 130 L C 2.797 179.582 176.870 -0.142 0.000 1.086 130 L CA 0.956 55.709 54.840 -0.145 0.000 0.760 130 L CB -0.932 41.126 42.059 -0.001 0.000 0.910 130 L HN 0.327 nan 8.230 nan 0.000 0.437 131 A N -0.032 122.742 122.820 -0.078 0.000 1.902 131 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 131 A C 1.846 179.388 177.584 -0.071 0.000 1.181 131 A CA 1.995 53.997 52.037 -0.057 0.000 0.623 131 A CB -0.474 18.513 19.000 -0.021 0.000 0.818 131 A HN 0.328 nan 8.150 nan 0.000 0.443 132 D N -0.916 119.432 120.400 -0.087 0.000 2.269 132 D HA -0.058 4.580 4.640 -0.003 0.000 0.208 132 D C 1.818 178.039 176.300 -0.131 0.000 0.963 132 D CA 1.267 55.217 54.000 -0.084 0.000 0.864 132 D CB -0.074 40.691 40.800 -0.059 0.000 0.936 132 D HN 0.496 nan 8.370 nan 0.000 0.505 133 K N 0.708 120.976 120.400 -0.220 0.000 2.296 133 K HA -0.022 4.296 4.320 -0.003 0.000 0.200 133 K C 0.077 176.596 176.600 -0.135 0.000 1.048 133 K CA 0.440 56.589 56.287 -0.230 0.000 0.966 133 K CB 0.164 32.437 32.500 -0.378 0.000 0.754 133 K HN -0.079 nan 8.250 nan 0.000 0.466 134 Q N 0.431 120.164 119.800 -0.111 0.000 2.481 134 Q HA -0.161 4.177 4.340 -0.003 0.000 0.283 134 Q C -0.360 175.594 176.000 -0.076 0.000 1.292 134 Q CA 0.664 56.424 55.803 -0.072 0.000 0.819 134 Q CB -2.244 26.465 28.738 -0.048 0.000 1.202 134 Q HN 0.629 nan 8.270 nan 0.000 0.446 135 I N -3.167 117.342 120.570 -0.101 0.000 3.161 135 I HA 0.038 4.206 4.170 -0.003 0.000 0.284 135 I C 1.175 177.212 176.117 -0.132 0.000 1.252 135 I CA 0.126 61.360 61.300 -0.110 0.000 1.374 135 I CB 0.580 38.496 38.000 -0.139 0.000 1.359 135 I HN 0.070 nan 8.210 nan 0.000 0.606 136 R N 1.763 122.164 120.500 -0.166 0.000 2.334 136 R HA 0.387 4.725 4.340 -0.003 0.000 0.212 136 R C 0.164 176.201 176.300 -0.438 0.000 0.897 136 R CA 0.299 56.288 56.100 -0.185 0.000 1.056 136 R CB 0.743 31.002 30.300 -0.067 0.000 1.046 136 R HN 0.992 nan 8.270 nan 0.000 0.513 137 G N -1.049 107.264 108.800 -0.813 0.000 2.702 137 G HA2 0.429 4.388 3.960 -0.003 0.000 0.296 137 G HA3 0.429 4.388 3.960 -0.003 0.000 0.296 137 G C -2.125 172.079 174.900 -1.161 0.000 1.463 137 G CA -0.387 43.758 45.100 -1.591 0.000 0.890 137 G HN -0.019 nan 8.290 nan 0.000 0.534 138 V N 0.517 120.039 119.914 -0.654 0.000 2.686 138 V HA 0.939 5.057 4.120 -0.003 0.000 0.306 138 V C 0.095 176.140 176.094 -0.082 0.000 1.065 138 V CA 0.305 62.416 62.300 -0.316 0.000 0.894 138 V CB 1.814 33.471 31.823 -0.277 0.000 1.004 138 V HN 1.530 nan 8.190 nan 0.000 0.424 139 G N 5.187 113.954 108.800 -0.054 0.000 2.495 139 G HA2 0.734 4.693 3.960 -0.003 0.000 0.318 139 G HA3 0.734 4.693 3.960 -0.003 0.000 0.318 139 G C -1.644 173.227 174.900 -0.050 0.000 1.257 139 G CA -0.554 44.545 45.100 -0.002 0.000 0.962 139 G HN 0.870 nan 8.290 nan 0.000 0.483 140 I N -0.070 120.503 120.570 0.005 0.000 3.042 140 I HA 0.528 4.696 4.170 -0.003 0.000 0.310 140 I C -0.767 175.374 176.117 0.041 0.000 1.117 140 I CA -1.262 60.084 61.300 0.076 0.000 1.003 140 I CB 2.647 40.715 38.000 0.114 0.000 1.228 140 I HN 0.516 nan 8.210 nan 0.000 0.443 141 D N 4.189 124.628 120.400 0.065 0.000 2.559 141 D HA 0.442 5.080 4.640 -0.003 0.000 0.234 141 D C -0.292 176.021 176.300 0.021 0.000 1.226 141 D CA -0.108 53.910 54.000 0.030 0.000 0.830 141 D CB 0.257 41.075 40.800 0.031 0.000 1.028 141 D HN 0.508 nan 8.370 nan 0.000 0.492 142 A N 0.018 122.838 122.820 -0.001 0.000 2.322 142 A HA 0.554 4.873 4.320 -0.003 0.000 0.327 142 A C 1.009 178.528 177.584 -0.108 0.000 1.134 142 A CA -0.747 51.228 52.037 -0.104 0.000 0.831 142 A CB 0.868 19.691 19.000 -0.294 0.000 1.288 142 A HN 0.133 nan 8.150 nan 0.000 0.472 143 L N 0.770 121.945 121.223 -0.080 0.000 2.265 143 L HA 0.054 4.392 4.340 -0.003 0.000 0.215 143 L C 1.341 178.206 176.870 -0.009 0.000 1.117 143 L CA 1.136 56.009 54.840 0.056 0.000 0.782 143 L CB -0.429 41.733 42.059 0.172 0.000 0.914 143 L HN 0.762 nan 8.230 nan 0.000 0.441 144 G N -1.232 107.462 108.800 -0.178 0.000 2.519 144 G HA2 0.447 4.405 3.960 -0.003 0.000 0.307 144 G HA3 0.447 4.405 3.960 -0.003 0.000 0.307 144 G C -0.145 174.794 174.900 0.064 0.000 1.266 144 G CA -0.533 44.536 45.100 -0.051 0.000 0.970 144 G HN -0.027 nan 8.290 nan 0.000 0.481 145 I N -0.763 119.884 120.570 0.128 0.000 3.728 145 I HA 0.339 4.507 4.170 -0.003 0.000 0.307 145 I C 0.531 176.841 176.117 0.321 0.000 1.276 145 I CA 0.319 61.718 61.300 0.166 0.000 1.285 145 I CB 0.145 38.108 38.000 -0.062 0.000 1.038 145 I HN 0.513 nan 8.210 nan 0.000 0.445 146 E N 1.480 121.898 120.200 0.363 0.000 2.314 146 E HA 0.472 4.820 4.350 -0.003 0.000 0.272 146 E C -0.981 175.669 176.600 0.083 0.000 0.884 146 E CA -0.867 55.678 56.400 0.241 0.000 0.753 146 E CB 1.437 31.266 29.700 0.215 0.000 1.213 146 E HN 0.236 nan 8.360 nan 0.000 0.432 147 R N 1.871 121.958 120.500 -0.688 0.000 2.795 147 R HA 0.755 5.094 4.340 -0.003 0.000 0.268 147 R C -0.377 175.506 176.300 -0.695 0.000 1.041 147 R CA -0.308 55.469 56.100 -0.539 0.000 0.927 147 R CB 0.815 30.729 30.300 -0.643 0.000 1.235 147 R HN 0.666 nan 8.270 nan 0.000 0.463 148 A N -0.158 122.459 122.820 -0.338 0.000 2.816 148 A HA -0.229 4.089 4.320 -0.003 0.000 0.270 148 A C -0.426 177.073 177.584 -0.141 0.000 1.413 148 A CA 1.728 53.634 52.037 -0.218 0.000 0.866 148 A CB -1.925 16.950 19.000 -0.209 0.000 1.032 148 A HN 0.647 nan 8.150 nan 0.000 0.642 149 Q N -0.295 119.422 119.800 -0.139 0.000 2.397 149 Q HA 0.345 4.684 4.340 -0.003 0.000 0.260 149 Q C -0.278 175.646 176.000 -0.127 0.000 1.002 149 Q CA -0.403 55.360 55.803 -0.067 0.000 0.716 149 Q CB 1.383 30.128 28.738 0.011 0.000 1.258 149 Q HN 0.618 nan 8.270 nan 0.000 0.477 150 E N 0.552 120.684 120.200 -0.113 0.000 2.465 150 E HA 0.050 4.398 4.350 -0.003 0.000 0.260 150 E C 0.759 177.265 176.600 -0.158 0.000 0.980 150 E CA 1.330 57.638 56.400 -0.155 0.000 0.927 150 E CB 0.344 29.993 29.700 -0.084 0.000 0.934 150 E HN 0.889 nan 8.360 nan 0.000 0.459 151 G N 4.216 112.868 108.800 -0.247 0.000 2.199 151 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.254 151 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.254 151 G C 0.178 175.058 174.900 -0.033 0.000 0.982 151 G CA 0.453 45.477 45.100 -0.126 0.000 0.632 151 G HN 1.000 nan 8.290 nan 0.000 0.529 152 H N -1.266 117.839 119.070 0.058 0.000 2.748 152 H HA -0.150 4.405 4.556 -0.003 0.000 0.322 152 H C -0.777 174.611 175.328 0.100 0.000 1.208 152 H CA 0.428 56.537 56.048 0.102 0.000 1.151 152 H CB -1.202 28.610 29.762 0.084 0.000 1.505 152 H HN 0.522 nan 8.280 nan 0.000 0.429 153 P HA -0.171 nan 4.420 nan 0.000 0.218 153 P C 1.510 178.864 177.300 0.090 0.000 1.149 153 P CA 1.447 64.609 63.100 0.103 0.000 0.817 153 P CB 0.272 32.016 31.700 0.074 0.000 0.785 154 T N -0.533 114.082 114.554 0.102 0.000 2.652 154 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 154 T C 1.693 176.341 174.700 -0.087 0.000 1.039 154 T CA 1.780 63.895 62.100 0.024 0.000 1.153 154 T CB -1.000 67.893 68.868 0.042 0.000 0.863 154 T HN 0.295 nan 8.240 nan 0.000 0.428 155 H N 0.764 119.761 119.070 -0.121 0.000 2.353 155 H HA 0.078 4.632 4.556 -0.003 0.000 0.300 155 H C 2.405 177.479 175.328 -0.422 0.000 1.090 155 H CA 1.228 57.025 56.048 -0.418 0.000 1.327 155 H CB 0.066 29.624 29.762 -0.341 0.000 1.383 155 H HN 0.258 nan 8.280 nan 0.000 0.508 156 K N -0.741 119.684 120.400 0.041 0.000 2.148 156 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 156 K C 2.193 178.835 176.600 0.070 0.000 1.050 156 K CA 1.435 57.782 56.287 0.100 0.000 0.942 156 K CB -0.037 32.546 32.500 0.138 0.000 0.724 156 K HN 0.194 nan 8.250 nan 0.000 0.446 157 T N 1.227 115.795 114.554 0.023 0.000 2.896 157 T HA 0.019 4.367 4.350 -0.003 0.000 0.263 157 T C 1.825 176.530 174.700 0.008 0.000 1.050 157 T CA 0.550 62.667 62.100 0.028 0.000 1.140 157 T CB -0.040 68.843 68.868 0.025 0.000 0.877 157 T HN 0.065 nan 8.240 nan 0.000 0.457 158 L N -0.085 121.093 121.223 -0.075 0.000 2.042 158 L HA -0.036 4.302 4.340 -0.003 0.000 0.210 158 L C 2.353 179.263 176.870 0.067 0.000 1.076 158 L CA 1.320 56.109 54.840 -0.086 0.000 0.749 158 L CB -0.532 41.382 42.059 -0.242 0.000 0.893 158 L HN 0.275 nan 8.230 nan 0.000 0.432 159 F N -0.613 119.368 119.950 0.052 0.000 2.293 159 F HA -0.116 4.409 4.527 -0.003 0.000 0.297 159 F C 2.932 178.795 175.800 0.104 0.000 1.089 159 F CA 1.049 59.081 58.000 0.054 0.000 1.377 159 F CB -1.176 37.854 39.000 0.050 0.000 1.051 159 F HN 0.035 nan 8.300 nan 0.000 0.511 160 S N 0.205 116.065 115.700 0.268 0.000 2.383 160 S HA -0.164 4.304 4.470 -0.003 0.000 0.229 160 S C 2.067 176.761 174.600 0.158 0.000 1.030 160 S CA 1.285 59.599 58.200 0.189 0.000 1.002 160 S CB -0.365 62.907 63.200 0.119 0.000 0.829 160 S HN 0.240 nan 8.310 nan 0.000 0.467 161 A N -0.639 122.261 122.820 0.132 0.000 2.275 161 A HA 0.542 4.860 4.320 -0.003 0.000 0.212 161 A C 1.586 179.234 177.584 0.107 0.000 1.201 161 A CA 0.756 52.842 52.037 0.082 0.000 0.843 161 A CB -0.848 18.172 19.000 0.034 0.000 0.873 161 A HN 1.456 nan 8.150 nan 0.000 0.492 162 G N -1.171 107.748 108.800 0.198 0.000 2.132 162 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.234 162 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.234 162 G C 0.120 175.094 174.900 0.123 0.000 0.989 162 G CA 0.045 45.282 45.100 0.228 0.000 0.676 162 G HN 0.775 nan 8.290 nan 0.000 0.522 163 V N 1.672 121.648 119.914 0.103 0.000 2.614 163 V HA 0.414 4.532 4.120 -0.003 0.000 0.291 163 V C 1.246 177.391 176.094 0.086 0.000 1.049 163 V CA -0.203 62.104 62.300 0.012 0.000 1.038 163 V CB 1.312 33.103 31.823 -0.053 0.000 0.980 163 V HN 0.321 nan 8.190 nan 0.000 0.481 164 I N 5.314 125.867 120.570 -0.028 0.000 2.396 164 I HA 0.389 4.557 4.170 -0.003 0.000 0.292 164 I C -0.130 175.988 176.117 0.002 0.000 0.999 164 I CA -0.161 61.166 61.300 0.044 0.000 1.310 164 I CB 1.156 39.188 38.000 0.054 0.000 1.404 164 I HN 0.429 nan 8.210 nan 0.000 0.496 165 I N 6.710 127.357 120.570 0.129 0.000 2.377 165 I HA 0.417 4.585 4.170 -0.003 0.000 0.293 165 I C -0.291 175.864 176.117 0.064 0.000 0.987 165 I CA -0.490 60.844 61.300 0.057 0.000 1.185 165 I CB 1.618 39.650 38.000 0.053 0.000 1.341 165 I HN 0.362 nan 8.210 nan 0.000 0.455 166 I N 5.754 126.350 120.570 0.043 0.000 2.441 166 I HA 0.415 4.583 4.170 -0.003 0.000 0.295 166 I C -0.313 175.731 176.117 -0.121 0.000 0.994 166 I CA -0.474 60.805 61.300 -0.035 0.000 1.144 166 I CB 1.764 39.779 38.000 0.026 0.000 1.314 166 I HN 0.589 nan 8.210 nan 0.000 0.445 167 E N 2.507 122.532 120.200 -0.291 0.000 2.359 167 E HA 0.559 4.907 4.350 -0.003 0.000 0.266 167 E C 0.261 176.751 176.600 -0.182 0.000 0.920 167 E CA -0.578 55.660 56.400 -0.270 0.000 0.788 167 E CB 1.995 31.457 29.700 -0.397 0.000 1.279 167 E HN 0.828 nan 8.360 nan 0.000 0.438 168 G N 1.067 109.841 108.800 -0.044 0.000 2.160 168 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.251 168 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.251 168 G C 0.128 175.029 174.900 0.002 0.000 1.008 168 G CA 0.152 45.269 45.100 0.027 0.000 0.724 168 G HN 0.282 nan 8.290 nan 0.000 0.514 169 L N -0.533 120.675 121.223 -0.024 0.000 2.482 169 L HA 0.404 4.742 4.340 -0.003 0.000 0.273 169 L C 0.815 177.665 176.870 -0.034 0.000 1.228 169 L CA -0.201 54.617 54.840 -0.037 0.000 0.827 169 L CB 0.338 42.368 42.059 -0.048 0.000 1.099 169 L HN 0.013 nan 8.230 nan 0.000 0.494 170 R N 3.376 123.844 120.500 -0.053 0.000 2.358 170 R HA 0.350 4.688 4.340 -0.003 0.000 0.309 170 R C -0.127 176.111 176.300 -0.104 0.000 1.026 170 R CA -0.195 55.863 56.100 -0.070 0.000 0.909 170 R CB 0.707 30.976 30.300 -0.053 0.000 1.153 170 R HN 0.586 nan 8.270 nan 0.000 0.515 171 L N 1.744 122.891 121.223 -0.127 0.000 2.808 171 L HA 0.232 4.570 4.340 -0.003 0.000 0.246 171 L C 1.969 178.729 176.870 -0.183 0.000 1.153 171 L CA -0.086 54.668 54.840 -0.143 0.000 0.956 171 L CB 0.226 42.228 42.059 -0.095 0.000 1.270 171 L HN 0.432 nan 8.230 nan 0.000 0.528 172 K N 1.074 121.300 120.400 -0.291 0.000 2.059 172 K HA -0.228 4.090 4.320 -0.003 0.000 0.212 172 K C 1.032 177.506 176.600 -0.209 0.000 1.050 172 K CA 2.069 58.051 56.287 -0.508 0.000 0.927 172 K CB 0.121 32.255 32.500 -0.608 0.000 0.714 172 K HN 0.229 nan 8.250 nan 0.000 0.447 173 D N 0.350 120.686 120.400 -0.107 0.000 2.349 173 D HA 0.019 4.657 4.640 -0.003 0.000 0.224 173 D C -0.414 175.903 176.300 0.028 0.000 1.029 173 D CA 0.294 54.301 54.000 0.012 0.000 0.879 173 D CB 0.463 41.302 40.800 0.064 0.000 0.906 173 D HN -0.017 nan 8.370 nan 0.000 0.528 174 V N 2.585 122.430 119.914 -0.115 0.000 2.370 174 V HA 0.261 4.379 4.120 -0.003 0.000 0.283 174 V C -2.208 173.787 176.094 -0.165 0.000 1.023 174 V CA -1.829 60.270 62.300 -0.336 0.000 0.857 174 V CB 1.674 33.137 31.823 -0.600 0.000 0.985 174 V HN -0.145 nan 8.190 nan 0.000 0.443 175 P HA 0.151 nan 4.420 nan 0.000 0.275 175 P C -0.035 177.323 177.300 0.097 0.000 1.227 175 P CA -0.375 62.755 63.100 0.051 0.000 0.781 175 P CB 0.471 32.226 31.700 0.092 0.000 0.906 176 E N 1.238 121.489 120.200 0.084 0.000 2.900 176 E HA 0.177 4.525 4.350 -0.003 0.000 0.259 176 E C 0.608 177.238 176.600 0.050 0.000 0.918 176 E CA 1.088 57.530 56.400 0.071 0.000 0.960 176 E CB -0.297 29.448 29.700 0.074 0.000 0.908 176 E HN 0.708 nan 8.360 nan 0.000 0.511 177 G N 3.609 112.421 108.800 0.020 0.000 2.368 177 G HA2 0.067 4.025 3.960 -0.003 0.000 0.269 177 G HA3 0.067 4.025 3.960 -0.003 0.000 0.269 177 G C -1.284 173.505 174.900 -0.185 0.000 1.291 177 G CA -0.975 44.048 45.100 -0.128 0.000 0.903 177 G HN 0.499 nan 8.290 nan 0.000 0.483 178 R N -0.642 119.644 120.500 -0.357 0.000 2.474 178 R HA 0.696 5.034 4.340 -0.003 0.000 0.295 178 R C -1.396 174.586 176.300 -0.530 0.000 0.980 178 R CA -0.430 55.510 56.100 -0.266 0.000 0.934 178 R CB 1.456 31.657 30.300 -0.164 0.000 1.101 178 R HN 0.516 nan 8.270 nan 0.000 0.469 179 Y N 0.377 120.671 120.300 -0.010 0.000 2.588 179 Y HA 0.303 4.851 4.550 -0.003 0.000 0.343 179 Y C -0.843 175.121 175.900 0.106 0.000 1.065 179 Y CA -0.952 57.181 58.100 0.056 0.000 1.038 179 Y CB 1.546 40.002 38.460 -0.005 0.000 1.297 179 Y HN 0.452 nan 8.280 nan 0.000 0.467 180 F N 4.307 124.395 119.950 0.231 0.000 2.404 180 F HA 0.478 5.004 4.527 -0.001 0.000 0.358 180 F C -0.148 175.806 175.800 0.255 0.000 1.120 180 F CA -0.562 57.542 58.000 0.173 0.000 1.144 180 F CB 0.480 39.542 39.000 0.104 0.000 1.133 180 F HN 0.467 nan 8.300 nan 0.000 0.495 181 M N 6.742 126.166 119.600 -0.292 0.000 2.318 181 M HA 0.588 5.066 4.480 -0.003 0.000 0.347 181 M C -1.762 174.434 176.300 -0.173 0.000 1.175 181 M CA -0.526 54.678 55.300 -0.159 0.000 1.075 181 M CB 1.274 33.680 32.600 -0.323 0.000 1.614 181 M HN 0.349 nan 8.290 nan 0.000 0.456 182 V N 4.732 124.690 119.914 0.073 0.000 2.357 182 V HA 0.552 4.670 4.120 -0.003 0.000 0.281 182 V C -0.395 175.698 176.094 -0.001 0.000 1.015 182 V CA -0.697 61.653 62.300 0.083 0.000 0.827 182 V CB 1.064 33.065 31.823 0.297 0.000 1.018 182 V HN 0.923 nan 8.190 nan 0.000 0.432 183 A N 4.290 127.059 122.820 -0.086 0.000 2.341 183 A HA 0.812 5.130 4.320 -0.003 0.000 0.326 183 A C 0.413 177.975 177.584 -0.036 0.000 1.402 183 A CA -0.162 51.823 52.037 -0.088 0.000 0.957 183 A CB 0.526 19.424 19.000 -0.171 0.000 1.151 183 A HN 1.137 nan 8.150 nan 0.000 0.533 184 A N 5.397 128.211 122.820 -0.010 0.000 2.412 184 A HA 0.707 5.025 4.320 -0.003 0.000 0.334 184 A C -2.665 174.919 177.584 -0.001 0.000 1.419 184 A CA -1.529 50.511 52.037 0.004 0.000 0.930 184 A CB 0.105 19.118 19.000 0.022 0.000 1.149 184 A HN 0.553 nan 8.150 nan 0.000 0.515 185 P HA 0.248 nan 4.420 nan 0.000 0.277 185 P C -0.036 177.257 177.300 -0.012 0.000 1.240 185 P CA -0.580 62.517 63.100 -0.006 0.000 0.798 185 P CB 0.783 32.478 31.700 -0.007 0.000 0.979 186 L N 2.230 123.442 121.223 -0.017 0.000 2.615 186 L HA -0.069 4.269 4.340 -0.003 0.000 0.284 186 L C 0.987 177.839 176.870 -0.031 0.000 1.237 186 L CA 0.887 55.711 54.840 -0.026 0.000 0.905 186 L CB -0.434 41.605 42.059 -0.034 0.000 1.149 186 L HN 0.359 nan 8.230 nan 0.000 0.499 187 K N 5.053 125.433 120.400 -0.035 0.000 2.751 187 K HA 0.191 4.509 4.320 -0.003 0.000 0.252 187 K C -0.801 175.768 176.600 -0.052 0.000 1.277 187 K CA -0.539 55.724 56.287 -0.039 0.000 1.226 187 K CB -0.233 32.243 32.500 -0.041 0.000 1.658 187 K HN 0.485 nan 8.250 nan 0.000 0.303 188 L N 2.901 124.096 121.223 -0.048 0.000 2.260 188 L HA 0.210 4.548 4.340 -0.003 0.000 0.289 188 L C -0.594 176.251 176.870 -0.042 0.000 1.057 188 L CA -0.272 54.536 54.840 -0.052 0.000 0.811 188 L CB 1.166 43.192 42.059 -0.054 0.000 1.184 188 L HN 0.020 nan 8.230 nan 0.000 0.429 189 V N 5.982 125.872 119.914 -0.040 0.000 2.655 189 V HA 0.304 4.422 4.120 -0.003 0.000 0.300 189 V C 1.424 177.522 176.094 0.007 0.000 1.044 189 V CA 0.947 63.245 62.300 -0.004 0.000 1.095 189 V CB 0.541 32.369 31.823 0.009 0.000 0.952 189 V HN 1.076 nan 8.190 nan 0.000 0.485 190 G N 3.452 112.261 108.800 0.016 0.000 2.168 190 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.257 190 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.257 190 G C 0.347 175.232 174.900 -0.024 0.000 0.997 190 G CA 0.521 45.623 45.100 0.004 0.000 0.708 190 G HN 1.011 nan 8.290 nan 0.000 0.520 191 T N -0.351 114.179 114.554 -0.040 0.000 2.855 191 T HA 0.515 4.863 4.350 -0.003 0.000 0.281 191 T C 1.065 175.718 174.700 -0.078 0.000 1.007 191 T CA 0.275 62.338 62.100 -0.062 0.000 1.009 191 T CB 1.182 70.005 68.868 -0.076 0.000 0.983 191 T HN 0.242 nan 8.240 nan 0.000 0.455 192 D N 2.406 122.747 120.400 -0.097 0.000 2.339 192 D HA 0.316 4.954 4.640 -0.003 0.000 0.217 192 D C 0.321 176.554 176.300 -0.112 0.000 1.050 192 D CA -0.233 53.691 54.000 -0.125 0.000 0.856 192 D CB 0.099 40.793 40.800 -0.178 0.000 0.922 192 D HN 0.543 nan 8.370 nan 0.000 0.518 193 A N -0.398 122.345 122.820 -0.128 0.000 2.498 193 A HA 0.837 5.155 4.320 -0.003 0.000 0.298 193 A C -1.240 176.237 177.584 -0.178 0.000 1.075 193 A CA -0.313 51.629 52.037 -0.159 0.000 0.714 193 A CB 2.028 20.830 19.000 -0.330 0.000 1.299 193 A HN 0.474 nan 8.150 nan 0.000 0.407 194 A N 1.637 124.391 122.820 -0.109 0.000 2.594 194 A HA 0.838 5.156 4.320 -0.003 0.000 0.296 194 A C -3.304 174.273 177.584 -0.011 0.000 1.061 194 A CA -1.339 50.649 52.037 -0.082 0.000 0.689 194 A CB 1.031 19.997 19.000 -0.056 0.000 1.280 194 A HN 0.500 nan 8.150 nan 0.000 0.406 195 P HA 0.426 nan 4.420 nan 0.000 0.268 195 P C -0.277 177.033 177.300 0.017 0.000 1.208 195 P CA 0.399 63.508 63.100 0.014 0.000 0.777 195 P CB 0.916 32.603 31.700 -0.020 0.000 0.875 196 A N 1.820 124.657 122.820 0.029 0.000 2.587 196 A HA 0.741 5.059 4.320 -0.003 0.000 0.293 196 A C -1.030 176.557 177.584 0.006 0.000 1.087 196 A CA -0.658 51.386 52.037 0.011 0.000 0.692 196 A CB 1.551 20.554 19.000 0.005 0.000 1.291 196 A HN 0.367 nan 8.150 nan 0.000 0.407 197 R N 0.666 121.166 120.500 -0.001 0.000 2.265 197 R HA 0.610 4.949 4.340 -0.003 0.000 0.328 197 R C -1.682 174.609 176.300 -0.014 0.000 0.969 197 R CA -0.244 55.854 56.100 -0.004 0.000 0.832 197 R CB 0.795 31.097 30.300 0.003 0.000 1.139 197 R HN 0.498 nan 8.270 nan 0.000 0.457 198 V N 6.563 126.458 119.914 -0.032 0.000 2.448 198 V HA 0.514 4.632 4.120 -0.003 0.000 0.295 198 V C -0.336 175.717 176.094 -0.069 0.000 1.025 198 V CA -0.745 61.521 62.300 -0.056 0.000 0.859 198 V CB 1.578 33.350 31.823 -0.084 0.000 0.988 198 V HN 0.600 nan 8.190 nan 0.000 0.431 199 L N 5.601 126.785 121.223 -0.065 0.000 2.381 199 L HA 0.666 5.004 4.340 -0.003 0.000 0.268 199 L C -0.984 175.811 176.870 -0.125 0.000 0.997 199 L CA -0.638 54.120 54.840 -0.138 0.000 0.818 199 L CB 2.323 44.275 42.059 -0.178 0.000 1.310 199 L HN 0.397 nan 8.230 nan 0.000 0.416 200 L N 2.545 123.653 121.223 -0.192 0.000 2.356 200 L HA 0.533 4.871 4.340 -0.003 0.000 0.277 200 L C -1.100 175.784 176.870 0.023 0.000 0.996 200 L CA -0.309 54.498 54.840 -0.054 0.000 0.822 200 L CB 1.684 43.570 42.059 -0.288 0.000 1.256 200 L HN 0.361 nan 8.230 nan 0.000 0.413 201 F N 0.919 121.071 119.950 0.337 0.000 2.421 201 F HA 0.208 4.734 4.527 -0.002 0.000 0.337 201 F C 1.053 177.102 175.800 0.416 0.000 1.105 201 F CA -0.719 57.487 58.000 0.343 0.000 1.049 201 F CB 1.298 40.450 39.000 0.254 0.000 1.139 201 F HN 0.553 nan 8.300 nan 0.000 0.479 202 D N 0.897 121.594 120.400 0.495 0.000 2.349 202 D HA 0.002 4.640 4.640 -0.003 0.000 0.224 202 D C 0.944 177.324 176.300 0.133 0.000 1.029 202 D CA -0.063 54.082 54.000 0.242 0.000 0.879 202 D CB 0.055 40.969 40.800 0.190 0.000 0.906 202 D HN 0.388 nan 8.370 nan 0.000 0.528 203 R N 0.000 120.613 120.500 0.188 0.000 2.786 203 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 203 R CA 0.000 56.153 56.100 0.089 0.000 0.921 203 R CB 0.000 30.352 30.300 0.087 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535