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 1f1z_1_A DATA FIRST_RESID 8 DATA SEQUENCE FSEVQIARRI KEGRGQGHGK DYIPWLTVQE VPSSGRSHRI YSHKTGRVHH DATA SEQUENCE LLSDLELAVF LSLEWESSVL DIREQFPLLP SDTRQIAIDS GIKHPVIRGV DATA SEQUENCE DQVMSTDFLV DCKDGPFEQF AIQVKPAAAL QDERTLEKLE LERRYWQQKQ DATA SEQUENCE IPWFIFTDKE INPVVKENIE WLYSVKTEEV SAELLAQLSP LAHILQEKGD DATA SEQUENCE ENIINVCKQV DIAYDLELGK TLSEIRALTA NGFIKFNIYK SFRANKCADL DATA SEQUENCE CISQVVNMEE 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.805 175.800 0.008 0.000 0.967 8 F CA 0.000 58.009 58.000 0.015 0.000 1.383 8 F CB 0.000 39.018 39.000 0.030 0.000 1.145 9 S N 1.288 117.004 115.700 0.028 0.000 2.500 9 S HA 0.649 5.197 4.470 0.131 0.000 0.301 9 S C 0.013 174.630 174.600 0.029 0.000 1.092 9 S CA 0.226 58.438 58.200 0.021 0.000 1.030 9 S CB 1.308 64.532 63.200 0.041 0.000 1.031 9 S HN 1.359 nan 8.310 nan 0.000 0.483 10 E N 1.143 121.350 120.200 0.011 0.000 2.849 10 E HA 0.421 4.850 4.350 0.131 0.000 0.257 10 E C 1.223 177.833 176.600 0.017 0.000 1.306 10 E CA -0.398 56.008 56.400 0.011 0.000 1.058 10 E CB -0.459 29.241 29.700 -0.000 0.000 1.249 10 E HN 0.449 nan 8.360 nan 0.000 0.638 11 V N 0.618 120.538 119.914 0.010 0.000 2.794 11 V HA -0.299 3.900 4.120 0.131 0.000 0.260 11 V C 2.559 178.660 176.094 0.011 0.000 1.103 11 V CA 2.283 64.589 62.300 0.010 0.000 1.125 11 V CB -1.392 30.432 31.823 0.000 0.000 0.702 11 V HN 0.792 nan 8.190 nan 0.000 0.494 12 Q N 0.312 120.114 119.800 0.003 0.000 2.443 12 Q HA -0.146 4.273 4.340 0.131 0.000 0.213 12 Q C 1.717 177.717 176.000 0.000 0.000 0.982 12 Q CA 1.684 57.483 55.803 -0.007 0.000 0.894 12 Q CB -1.025 27.700 28.738 -0.021 0.000 0.947 12 Q HN 0.569 nan 8.270 nan 0.000 0.480 13 I N 1.080 121.670 120.570 0.032 0.000 2.290 13 I HA -0.403 3.845 4.170 0.131 0.000 0.253 13 I C 2.315 178.490 176.117 0.096 0.000 1.112 13 I CA 1.219 62.575 61.300 0.093 0.000 1.377 13 I CB -0.559 37.551 38.000 0.184 0.000 1.060 13 I HN 0.464 nan 8.210 nan 0.000 0.428 14 A N 1.555 124.408 122.820 0.055 0.000 1.948 14 A HA -0.282 4.117 4.320 0.131 0.000 0.220 14 A C 2.333 179.929 177.584 0.021 0.000 1.177 14 A CA 2.300 54.360 52.037 0.039 0.000 0.636 14 A CB -0.693 18.316 19.000 0.015 0.000 0.815 14 A HN 0.620 nan 8.150 nan 0.000 0.449 15 R N -0.894 119.602 120.500 -0.005 0.000 2.073 15 R HA -0.000 4.418 4.340 0.131 0.000 0.229 15 R C 2.280 178.546 176.300 -0.055 0.000 1.120 15 R CA 1.199 57.281 56.100 -0.030 0.000 0.967 15 R CB -0.504 29.770 30.300 -0.042 0.000 0.862 15 R HN 0.421 nan 8.270 nan 0.000 0.436 16 R N 1.053 121.499 120.500 -0.091 0.000 2.105 16 R HA -0.073 4.346 4.340 0.131 0.000 0.239 16 R C 2.128 178.369 176.300 -0.099 0.000 1.135 16 R CA 1.806 57.783 56.100 -0.205 0.000 0.967 16 R CB -0.288 29.748 30.300 -0.440 0.000 0.861 16 R HN 0.360 nan 8.270 nan 0.000 0.442 17 I N 0.687 121.295 120.570 0.065 0.000 2.286 17 I HA -0.277 3.971 4.170 0.131 0.000 0.248 17 I C 2.047 178.189 176.117 0.041 0.000 1.115 17 I CA 1.443 62.829 61.300 0.142 0.000 1.392 17 I CB -0.177 37.904 38.000 0.134 0.000 1.065 17 I HN 0.135 nan 8.210 nan 0.000 0.418 18 K N 0.740 121.142 120.400 0.005 0.000 2.217 18 K HA -0.105 4.294 4.320 0.131 0.000 0.202 18 K C 1.790 178.372 176.600 -0.030 0.000 1.051 18 K CA 0.890 57.170 56.287 -0.011 0.000 0.952 18 K CB -0.078 32.413 32.500 -0.015 0.000 0.736 18 K HN 0.339 nan 8.250 nan 0.000 0.453 19 E N -0.175 119.991 120.200 -0.056 0.000 2.401 19 E HA -0.117 4.311 4.350 0.131 0.000 0.199 19 E C 0.974 177.529 176.600 -0.075 0.000 1.023 19 E CA 0.670 57.023 56.400 -0.078 0.000 0.859 19 E CB 0.022 29.647 29.700 -0.125 0.000 0.780 19 E HN 0.540 nan 8.360 nan 0.000 0.523 20 G N 1.269 110.035 108.800 -0.057 0.000 2.176 20 G HA2 -0.255 3.784 3.960 0.131 0.000 0.232 20 G HA3 -0.255 3.784 3.960 0.131 0.000 0.232 20 G C 0.093 174.941 174.900 -0.087 0.000 0.986 20 G CA -0.382 44.685 45.100 -0.055 0.000 0.643 20 G HN 0.051 nan 8.290 nan 0.000 0.522 21 R N 0.516 120.957 120.500 -0.099 0.000 2.549 21 R HA 0.320 4.739 4.340 0.131 0.000 0.336 21 R C 1.516 177.823 176.300 0.012 0.000 0.891 21 R CA 1.471 57.502 56.100 -0.115 0.000 1.102 21 R CB -0.179 29.996 30.300 -0.208 0.000 0.899 21 R HN 1.521 nan 8.270 nan 0.000 0.407 22 G N 2.405 111.094 108.800 -0.184 0.000 2.179 22 G HA2 -0.252 3.787 3.960 0.131 0.000 0.220 22 G HA3 -0.252 3.787 3.960 0.131 0.000 0.220 22 G C 0.073 174.958 174.900 -0.026 0.000 0.990 22 G CA -0.219 44.803 45.100 -0.130 0.000 0.646 22 G HN 0.549 nan 8.290 nan 0.000 0.517 23 Q N -0.462 119.299 119.800 -0.064 0.000 2.241 23 Q HA 0.615 5.033 4.340 0.131 0.000 0.262 23 Q C 0.734 176.777 176.000 0.072 0.000 1.014 23 Q CA -0.123 55.698 55.803 0.030 0.000 0.885 23 Q CB 1.916 30.654 28.738 -0.000 0.000 1.311 23 Q HN 1.609 nan 8.270 nan 0.000 0.461 24 G N 0.520 109.341 108.800 0.035 0.000 2.855 24 G HA2 -0.148 3.891 3.960 0.131 0.000 0.352 24 G HA3 -0.148 3.891 3.960 0.131 0.000 0.352 24 G C -1.056 173.927 174.900 0.138 0.000 1.415 24 G CA -0.105 45.026 45.100 0.052 0.000 0.871 24 G HN 0.821 nan 8.290 nan 0.000 0.543 25 H N -1.635 117.588 119.070 0.256 0.000 2.947 25 H HA 0.841 5.474 4.556 0.130 0.000 0.290 25 H C 1.183 176.621 175.328 0.184 0.000 1.430 25 H CA 0.306 56.493 56.048 0.232 0.000 1.189 25 H CB 0.161 30.002 29.762 0.130 0.000 1.875 25 H HN 2.376 nan 8.280 nan 0.000 0.568 26 G N 0.551 109.519 108.800 0.281 0.000 2.614 26 G HA2 -0.429 3.609 3.960 0.131 0.000 0.303 26 G HA3 -0.429 3.609 3.960 0.131 0.000 0.303 26 G C 0.957 175.968 174.900 0.185 0.000 1.270 26 G CA 1.366 46.571 45.100 0.174 0.000 0.988 26 G HN 1.081 nan 8.290 nan 0.000 0.551 27 K N 0.103 120.590 120.400 0.145 0.000 2.362 27 K HA 0.076 4.474 4.320 0.131 0.000 0.200 27 K C 1.288 177.970 176.600 0.137 0.000 1.046 27 K CA 1.922 58.287 56.287 0.130 0.000 0.952 27 K CB 0.070 32.641 32.500 0.118 0.000 0.753 27 K HN 0.415 nan 8.250 nan 0.000 0.466 28 D N 0.077 120.579 120.400 0.171 0.000 2.354 28 D HA -0.064 4.655 4.640 0.131 0.000 0.209 28 D C -0.240 176.158 176.300 0.163 0.000 1.015 28 D CA 0.170 54.262 54.000 0.154 0.000 0.867 28 D CB 0.007 40.907 40.800 0.165 0.000 0.933 28 D HN 0.213 nan 8.370 nan 0.000 0.520 29 Y N 1.845 122.204 120.300 0.099 0.000 2.442 29 Y HA 0.208 4.831 4.550 0.122 0.000 0.330 29 Y C -0.092 175.835 175.900 0.045 0.000 1.129 29 Y CA -0.060 58.092 58.100 0.085 0.000 1.365 29 Y CB 0.318 38.854 38.460 0.127 0.000 1.233 29 Y HN -0.223 nan 8.280 nan 0.000 0.529 30 I N 9.295 129.421 120.570 -0.740 0.000 2.389 30 I HA 0.332 4.581 4.170 0.131 0.000 0.288 30 I C -2.348 173.236 176.117 -0.889 0.000 0.999 30 I CA -2.391 58.564 61.300 -0.575 0.000 1.129 30 I CB 1.571 39.370 38.000 -0.335 0.000 1.288 30 I HN 0.519 nan 8.210 nan 0.000 0.444 31 P HA -0.091 nan 4.420 nan 0.000 0.270 31 P C 0.182 177.379 177.300 -0.173 0.000 1.223 31 P CA -0.104 62.882 63.100 -0.190 0.000 0.785 31 P CB 0.822 32.488 31.700 -0.057 0.000 0.923 32 W N 3.204 124.410 121.300 -0.157 0.000 2.443 32 W HA 0.054 4.786 4.660 0.120 0.000 0.296 32 W C -0.636 175.799 176.519 -0.140 0.000 1.202 32 W CA 0.778 58.028 57.345 -0.157 0.000 1.312 32 W CB 0.086 29.472 29.460 -0.123 0.000 1.120 32 W HN 0.179 nan 8.180 nan 0.000 0.536 33 L N 1.894 123.083 121.223 -0.056 0.000 2.334 33 L HA 0.334 4.752 4.340 0.131 0.000 0.276 33 L C 0.603 177.358 176.870 -0.192 0.000 1.014 33 L CA -0.392 54.368 54.840 -0.133 0.000 0.815 33 L CB 1.895 43.970 42.059 0.026 0.000 1.268 33 L HN -0.252 nan 8.230 nan 0.000 0.428 34 T N -1.968 112.445 114.554 -0.236 0.000 2.883 34 T HA 0.326 4.755 4.350 0.131 0.000 0.284 34 T C 0.899 175.584 174.700 -0.024 0.000 1.041 34 T CA -0.734 61.175 62.100 -0.318 0.000 1.007 34 T CB 1.596 70.199 68.868 -0.442 0.000 1.220 34 T HN 0.132 nan 8.240 nan 0.000 0.552 35 V N 1.176 121.216 119.914 0.209 0.000 2.720 35 V HA -0.149 4.049 4.120 0.131 0.000 0.256 35 V C 2.654 178.773 176.094 0.041 0.000 1.082 35 V CA 1.874 64.257 62.300 0.138 0.000 1.101 35 V CB -1.122 30.794 31.823 0.154 0.000 0.693 35 V HN 0.831 nan 8.190 nan 0.000 0.479 36 Q N -0.217 119.592 119.800 0.015 0.000 2.291 36 Q HA -0.140 4.278 4.340 0.131 0.000 0.205 36 Q C 1.449 177.430 176.000 -0.031 0.000 0.970 36 Q CA 0.917 56.710 55.803 -0.017 0.000 0.876 36 Q CB -0.084 28.632 28.738 -0.036 0.000 0.935 36 Q HN 0.571 nan 8.270 nan 0.000 0.455 37 E N -0.169 120.008 120.200 -0.039 0.000 2.311 37 E HA 0.095 4.523 4.350 0.131 0.000 0.198 37 E C -1.024 175.569 176.600 -0.012 0.000 1.115 37 E CA -0.098 56.280 56.400 -0.036 0.000 1.140 37 E CB 0.700 30.366 29.700 -0.058 0.000 1.204 37 E HN -0.023 nan 8.360 nan 0.000 0.446 38 V N 2.807 122.716 119.914 -0.007 0.000 2.432 38 V HA 0.288 4.486 4.120 0.131 0.000 0.271 38 V C -2.058 174.035 176.094 -0.002 0.000 1.046 38 V CA -1.723 60.576 62.300 -0.002 0.000 0.945 38 V CB 0.850 32.667 31.823 -0.009 0.000 0.992 38 V HN 0.216 nan 8.190 nan 0.000 0.471 39 P HA 0.523 nan 4.420 nan 0.000 0.287 39 P C -0.183 177.122 177.300 0.008 0.000 1.279 39 P CA 0.395 63.500 63.100 0.007 0.000 0.867 39 P CB 1.731 33.440 31.700 0.014 0.000 1.127 40 S N 1.571 117.275 115.700 0.007 0.000 3.109 40 S HA -0.217 4.332 4.470 0.131 0.000 0.632 40 S C 1.217 175.819 174.600 0.004 0.000 2.927 40 S CA 0.904 59.109 58.200 0.008 0.000 3.233 40 S CB -2.563 60.645 63.200 0.014 0.000 0.325 40 S HN 0.491 nan 8.310 nan 0.000 1.720 41 S N 1.482 117.186 115.700 0.007 0.000 2.515 41 S HA 0.262 4.810 4.470 0.131 0.000 0.231 41 S C 1.413 176.015 174.600 0.002 0.000 0.987 41 S CA 0.525 58.728 58.200 0.004 0.000 0.936 41 S CB -1.049 62.157 63.200 0.009 0.000 0.766 41 S HN 1.453 nan 8.310 nan 0.000 0.528 42 G N 2.516 111.321 108.800 0.009 0.000 2.118 42 G HA2 -0.003 4.035 3.960 0.131 0.000 0.268 42 G HA3 -0.003 4.035 3.960 0.131 0.000 0.268 42 G C -0.069 174.825 174.900 -0.011 0.000 1.006 42 G CA -0.023 45.084 45.100 0.012 0.000 1.066 42 G HN 0.393 nan 8.290 nan 0.000 0.388 43 R N 1.969 122.454 120.500 -0.024 0.000 2.490 43 R HA 0.364 4.782 4.340 0.131 0.000 0.280 43 R C 0.623 176.818 176.300 -0.174 0.000 1.077 43 R CA -0.086 55.948 56.100 -0.110 0.000 1.065 43 R CB 0.480 30.704 30.300 -0.126 0.000 1.003 43 R HN 0.555 nan 8.270 nan 0.000 0.470 44 S N 2.836 118.380 115.700 -0.260 0.000 2.681 44 S HA 0.512 5.061 4.470 0.131 0.000 0.299 44 S C -0.809 173.493 174.600 -0.496 0.000 1.113 44 S CA -0.890 57.182 58.200 -0.214 0.000 1.013 44 S CB 1.609 64.760 63.200 -0.080 0.000 1.076 44 S HN 0.687 nan 8.310 nan 0.000 0.534 45 H N 0.203 119.242 119.070 -0.052 0.000 2.894 45 H HA 0.453 5.015 4.556 0.009 0.000 0.367 45 H C -0.857 174.396 175.328 -0.126 0.000 1.144 45 H CA -0.721 55.277 56.048 -0.083 0.000 1.180 45 H CB 1.817 31.497 29.762 -0.138 0.000 1.758 45 H HN 0.546 nan 8.280 nan 0.000 0.541 46 R N 2.584 123.078 120.500 -0.010 0.000 2.358 46 R HA 0.395 4.813 4.340 0.131 0.000 0.309 46 R C -0.677 175.589 176.300 -0.057 0.000 1.026 46 R CA -0.675 55.343 56.100 -0.136 0.000 0.909 46 R CB 1.111 31.310 30.300 -0.168 0.000 1.153 46 R HN 0.333 nan 8.270 nan 0.000 0.515 47 I N 2.726 123.233 120.570 -0.105 0.000 2.530 47 I HA 0.249 4.497 4.170 0.131 0.000 0.297 47 I C -0.038 176.106 176.117 0.046 0.000 1.011 47 I CA -1.352 59.921 61.300 -0.044 0.000 1.107 47 I CB 1.179 39.143 38.000 -0.060 0.000 1.285 47 I HN 0.471 nan 8.210 nan 0.000 0.436 48 Y N 3.899 124.162 120.300 -0.062 0.000 2.301 48 Y HA 0.397 5.024 4.550 0.128 0.000 0.328 48 Y C 0.375 176.438 175.900 0.272 0.000 1.242 48 Y CA 0.129 58.276 58.100 0.078 0.000 1.323 48 Y CB 1.243 39.638 38.460 -0.108 0.000 1.266 48 Y HN 0.612 nan 8.280 nan 0.000 0.527 49 S N 3.826 119.294 115.700 -0.386 0.000 2.532 49 S HA 0.320 4.868 4.470 0.131 0.000 0.299 49 S C 0.119 174.503 174.600 -0.360 0.000 1.105 49 S CA -0.584 57.533 58.200 -0.139 0.000 1.018 49 S CB 0.505 63.777 63.200 0.120 0.000 1.021 49 S HN 0.954 nan 8.310 nan 0.000 0.483 50 H N 3.279 122.252 119.070 -0.161 0.000 2.395 50 H HA 0.004 4.638 4.556 0.130 0.000 0.299 50 H C 1.534 176.851 175.328 -0.018 0.000 1.070 50 H CA 1.217 57.266 56.048 0.001 0.000 1.356 50 H CB 0.294 30.117 29.762 0.102 0.000 1.401 50 H HN 0.582 nan 8.280 nan 0.000 0.524 51 K N 0.241 120.702 120.400 0.100 0.000 2.026 51 K HA -0.107 4.292 4.320 0.131 0.000 0.208 51 K C 2.384 179.025 176.600 0.069 0.000 1.048 51 K CA 1.975 58.296 56.287 0.057 0.000 0.929 51 K CB -0.128 32.377 32.500 0.008 0.000 0.713 51 K HN 0.335 nan 8.250 nan 0.000 0.439 52 T N -3.086 111.526 114.554 0.098 0.000 3.057 52 T HA 0.152 4.581 4.350 0.131 0.000 0.254 52 T C 1.459 176.207 174.700 0.079 0.000 1.094 52 T CA 0.500 62.679 62.100 0.132 0.000 1.088 52 T CB 0.309 69.338 68.868 0.268 0.000 0.934 52 T HN 0.372 nan 8.240 nan 0.000 0.497 53 G N 2.456 111.241 108.800 -0.026 0.000 2.153 53 G HA2 -0.294 3.744 3.960 0.131 0.000 0.252 53 G HA3 -0.294 3.744 3.960 0.131 0.000 0.252 53 G C 0.068 175.005 174.900 0.062 0.000 0.994 53 G CA 0.477 45.578 45.100 0.002 0.000 0.698 53 G HN 1.036 nan 8.290 nan 0.000 0.521 54 R N -1.953 118.533 120.500 -0.023 0.000 2.905 54 R HA 0.828 5.247 4.340 0.131 0.000 0.260 54 R C -0.824 175.555 176.300 0.131 0.000 1.086 54 R CA -0.716 55.444 56.100 0.100 0.000 0.978 54 R CB 1.806 32.136 30.300 0.050 0.000 1.215 54 R HN 0.572 nan 8.270 nan 0.000 0.480 55 V N 1.918 121.929 119.914 0.162 0.000 2.407 55 V HA 0.330 4.528 4.120 0.131 0.000 0.278 55 V C -0.635 175.454 176.094 -0.009 0.000 1.037 55 V CA -0.270 62.117 62.300 0.145 0.000 0.900 55 V CB 0.803 32.688 31.823 0.105 0.000 0.983 55 V HN 0.705 nan 8.190 nan 0.000 0.459 56 H N 5.106 124.092 119.070 -0.139 0.000 2.502 56 H HA 0.455 5.083 4.556 0.121 0.000 0.338 56 H C -1.127 174.053 175.328 -0.247 0.000 1.155 56 H CA -0.572 55.401 56.048 -0.124 0.000 1.237 56 H CB 1.402 30.982 29.762 -0.303 0.000 1.534 56 H HN 0.753 nan 8.280 nan 0.000 0.523 57 H N 1.925 121.014 119.070 0.032 0.000 2.581 57 H HA 0.292 4.916 4.556 0.112 0.000 0.308 57 H C -0.393 174.933 175.328 -0.003 0.000 1.040 57 H CA -0.409 55.641 56.048 0.004 0.000 1.231 57 H CB 0.476 30.237 29.762 -0.001 0.000 1.396 57 H HN 0.236 nan 8.280 nan 0.000 0.467 58 L N 3.741 125.012 121.223 0.081 0.000 2.329 58 L HA 0.329 4.748 4.340 0.131 0.000 0.279 58 L C 0.527 177.459 176.870 0.103 0.000 1.014 58 L CA -0.527 54.365 54.840 0.087 0.000 0.814 58 L CB 1.936 44.051 42.059 0.093 0.000 1.257 58 L HN 0.579 nan 8.230 nan 0.000 0.424 59 L N 1.593 122.865 121.223 0.082 0.000 2.628 59 L HA 0.246 4.664 4.340 0.131 0.000 0.229 59 L C 0.350 177.264 176.870 0.073 0.000 1.137 59 L CA 0.104 54.982 54.840 0.063 0.000 0.909 59 L CB -0.156 41.929 42.059 0.044 0.000 1.137 59 L HN 0.785 nan 8.230 nan 0.000 0.470 60 S N -3.758 112.017 115.700 0.125 0.000 2.587 60 S HA 0.259 4.807 4.470 0.131 0.000 0.269 60 S C -0.244 174.458 174.600 0.169 0.000 1.154 60 S CA -0.820 57.455 58.200 0.124 0.000 0.824 60 S CB 1.544 64.800 63.200 0.093 0.000 1.118 60 S HN -0.085 nan 8.310 nan 0.000 0.462 61 D N 0.409 120.894 120.400 0.141 0.000 2.178 61 D HA -0.027 4.691 4.640 0.131 0.000 0.201 61 D C 1.739 178.045 176.300 0.009 0.000 0.980 61 D CA 0.767 54.801 54.000 0.058 0.000 0.842 61 D CB -0.258 40.579 40.800 0.062 0.000 0.948 61 D HN 0.315 nan 8.370 nan 0.000 0.472 62 L N 1.257 122.517 121.223 0.063 0.000 2.056 62 L HA -0.113 4.305 4.340 0.131 0.000 0.207 62 L C 1.931 178.879 176.870 0.130 0.000 1.078 62 L CA 1.699 56.587 54.840 0.079 0.000 0.749 62 L CB -0.553 41.562 42.059 0.094 0.000 0.901 62 L HN -0.015 nan 8.230 nan 0.000 0.433 63 E N -0.864 119.442 120.200 0.177 0.000 2.150 63 E HA -0.228 4.201 4.350 0.131 0.000 0.193 63 E C 2.283 179.068 176.600 0.308 0.000 0.985 63 E CA 0.910 57.503 56.400 0.320 0.000 0.814 63 E CB -0.178 29.678 29.700 0.259 0.000 0.752 63 E HN 0.460 nan 8.360 nan 0.000 0.466 64 L N 0.658 121.941 121.223 0.100 0.000 2.017 64 L HA -0.192 4.227 4.340 0.131 0.000 0.208 64 L C 2.442 179.312 176.870 0.001 0.000 1.073 64 L CA 1.379 56.188 54.840 -0.052 0.000 0.745 64 L CB -0.383 41.360 42.059 -0.527 0.000 0.894 64 L HN 0.127 nan 8.230 nan 0.000 0.432 65 A N -0.768 122.030 122.820 -0.036 0.000 1.940 65 A HA -0.182 4.217 4.320 0.131 0.000 0.219 65 A C 2.159 179.722 177.584 -0.035 0.000 1.176 65 A CA 1.981 53.991 52.037 -0.046 0.000 0.631 65 A CB -0.787 18.192 19.000 -0.036 0.000 0.814 65 A HN 0.362 nan 8.150 nan 0.000 0.446 66 V N -1.427 118.506 119.914 0.031 0.000 2.379 66 V HA -0.176 4.022 4.120 0.131 0.000 0.245 66 V C 2.228 178.194 176.094 -0.214 0.000 1.044 66 V CA 1.817 64.096 62.300 -0.036 0.000 1.036 66 V CB -0.955 30.914 31.823 0.076 0.000 0.664 66 V HN 0.641 nan 8.190 nan 0.000 0.453 67 F N 0.798 120.584 119.950 -0.274 0.000 2.095 67 F HA -0.201 4.415 4.527 0.149 0.000 0.298 67 F C 2.057 177.733 175.800 -0.205 0.000 1.104 67 F CA 1.733 59.558 58.000 -0.291 0.000 1.232 67 F CB -0.352 38.635 39.000 -0.023 0.000 0.987 67 F HN 0.023 nan 8.300 nan 0.000 0.475 68 L N -0.460 120.642 121.223 -0.202 0.000 2.042 68 L HA -0.267 4.152 4.340 0.131 0.000 0.210 68 L C 2.519 179.207 176.870 -0.302 0.000 1.076 68 L CA 1.590 56.267 54.840 -0.271 0.000 0.749 68 L CB -1.038 40.941 42.059 -0.133 0.000 0.893 68 L HN 0.132 nan 8.230 nan 0.000 0.432 69 S N -0.040 115.517 115.700 -0.239 0.000 2.383 69 S HA -0.098 4.450 4.470 0.131 0.000 0.227 69 S C 1.976 176.542 174.600 -0.056 0.000 1.026 69 S CA 1.059 59.187 58.200 -0.120 0.000 0.981 69 S CB -0.216 62.947 63.200 -0.062 0.000 0.818 69 S HN 0.288 nan 8.310 nan 0.000 0.472 70 L N 1.002 122.087 121.223 -0.230 0.000 2.027 70 L HA -0.095 4.324 4.340 0.131 0.000 0.206 70 L C 2.736 179.431 176.870 -0.291 0.000 1.074 70 L CA 1.379 56.073 54.840 -0.243 0.000 0.745 70 L CB -0.553 41.272 42.059 -0.390 0.000 0.898 70 L HN 0.253 nan 8.230 nan 0.000 0.433 71 E N 0.133 120.019 120.200 -0.523 0.000 2.160 71 E HA -0.276 4.153 4.350 0.131 0.000 0.195 71 E C 1.945 178.413 176.600 -0.219 0.000 0.991 71 E CA 1.379 57.496 56.400 -0.472 0.000 0.810 71 E CB -0.327 28.939 29.700 -0.723 0.000 0.742 71 E HN 0.525 nan 8.360 nan 0.000 0.466 72 W N 1.328 122.440 121.300 -0.312 0.000 2.388 72 W HA -0.035 4.701 4.660 0.128 0.000 0.294 72 W C -0.148 176.294 176.519 -0.129 0.000 1.212 72 W CA 0.664 57.877 57.345 -0.219 0.000 1.271 72 W CB -0.073 29.249 29.460 -0.230 0.000 1.126 72 W HN -0.109 nan 8.180 nan 0.000 0.535 73 E N 1.699 121.798 120.200 -0.170 0.000 2.417 73 E HA -0.044 4.385 4.350 0.131 0.000 0.261 73 E C 1.457 177.890 176.600 -0.280 0.000 1.000 73 E CA 0.535 56.788 56.400 -0.245 0.000 0.919 73 E CB 1.402 31.085 29.700 -0.028 0.000 0.955 73 E HN 0.101 nan 8.360 nan 0.000 0.455 74 S N 1.982 117.480 115.700 -0.336 0.000 2.383 74 S HA -0.165 4.383 4.470 0.131 0.000 0.227 74 S C 1.785 176.302 174.600 -0.138 0.000 1.026 74 S CA 1.314 59.366 58.200 -0.246 0.000 0.981 74 S CB -0.066 62.986 63.200 -0.247 0.000 0.818 74 S HN 0.567 nan 8.310 nan 0.000 0.472 75 S N 1.019 116.656 115.700 -0.104 0.000 2.515 75 S HA 0.075 4.623 4.470 0.131 0.000 0.231 75 S C 0.659 175.255 174.600 -0.006 0.000 0.987 75 S CA -0.035 58.138 58.200 -0.045 0.000 0.936 75 S CB -0.602 62.581 63.200 -0.029 0.000 0.766 75 S HN 0.235 nan 8.310 nan 0.000 0.528 76 V N 2.414 122.315 119.914 -0.021 0.000 2.530 76 V HA 0.247 4.446 4.120 0.131 0.000 0.282 76 V C 0.983 177.057 176.094 -0.033 0.000 1.048 76 V CA -0.105 62.189 62.300 -0.010 0.000 0.997 76 V CB 1.092 32.893 31.823 -0.038 0.000 0.987 76 V HN 0.414 nan 8.190 nan 0.000 0.477 77 L N 2.150 123.361 121.223 -0.020 0.000 2.467 77 L HA 0.410 4.829 4.340 0.131 0.000 0.213 77 L C 0.361 177.226 176.870 -0.008 0.000 1.053 77 L CA 0.537 55.368 54.840 -0.016 0.000 0.847 77 L CB 0.387 42.442 42.059 -0.008 0.000 1.075 77 L HN 0.604 nan 8.230 nan 0.000 0.479 78 D N -0.625 119.766 120.400 -0.015 0.000 2.756 78 D HA 0.500 5.218 4.640 0.131 0.000 0.226 78 D C -1.245 175.048 176.300 -0.012 0.000 1.186 78 D CA -0.329 53.678 54.000 0.012 0.000 0.845 78 D CB 2.582 43.398 40.800 0.025 0.000 1.610 78 D HN -0.121 nan 8.370 nan 0.000 0.465 79 I N 2.586 123.203 120.570 0.078 0.000 2.476 79 I HA 0.357 4.606 4.170 0.131 0.000 0.281 79 I C -0.137 176.082 176.117 0.170 0.000 1.040 79 I CA -0.571 60.808 61.300 0.131 0.000 1.094 79 I CB 1.578 39.703 38.000 0.208 0.000 1.219 79 I HN 0.035 nan 8.210 nan 0.000 0.450 80 R N 5.812 126.278 120.500 -0.056 0.000 2.287 80 R HA 0.214 4.633 4.340 0.131 0.000 0.316 80 R C -0.112 176.176 176.300 -0.021 0.000 1.050 80 R CA -0.625 55.209 56.100 -0.444 0.000 0.983 80 R CB 1.048 30.825 30.300 -0.872 0.000 1.140 80 R HN 0.542 nan 8.270 nan 0.000 0.528 81 E N 3.495 123.838 120.200 0.237 0.000 2.374 81 E HA -0.027 4.401 4.350 0.131 0.000 0.260 81 E C -0.388 176.363 176.600 0.252 0.000 1.101 81 E CA -0.386 56.106 56.400 0.154 0.000 0.907 81 E CB 0.662 30.428 29.700 0.110 0.000 1.014 81 E HN 0.279 nan 8.360 nan 0.000 0.427 82 Q N 0.118 119.964 119.800 0.076 0.000 2.439 82 Q HA -0.245 4.173 4.340 0.131 0.000 0.325 82 Q C -0.745 175.459 176.000 0.341 0.000 1.372 82 Q CA 0.751 56.658 55.803 0.174 0.000 0.909 82 Q CB -2.665 26.164 28.738 0.152 0.000 1.167 82 Q HN 0.541 nan 8.270 nan 0.000 0.418 83 F N 2.981 123.057 119.950 0.210 0.000 2.472 83 F HA 0.297 4.898 4.527 0.124 0.000 0.364 83 F C -1.688 174.190 175.800 0.130 0.000 1.090 83 F CA -2.123 56.034 58.000 0.262 0.000 1.188 83 F CB 0.908 40.058 39.000 0.250 0.000 1.105 83 F HN -0.016 nan 8.300 nan 0.000 0.536 84 P HA 0.128 nan 4.420 nan 0.000 0.276 84 P C -1.135 175.828 177.300 -0.561 0.000 1.230 84 P CA -0.045 62.685 63.100 -0.617 0.000 0.776 84 P CB 1.206 32.400 31.700 -0.843 0.000 0.888 85 L N 3.530 124.416 121.223 -0.562 0.000 2.289 85 L HA 0.299 4.717 4.340 0.131 0.000 0.285 85 L C 0.827 177.361 176.870 -0.559 0.000 1.049 85 L CA -1.426 52.941 54.840 -0.788 0.000 0.804 85 L CB 0.917 42.245 42.059 -1.219 0.000 1.195 85 L HN 0.260 nan 8.230 nan 0.000 0.428 86 L N 7.225 128.272 121.223 -0.294 0.000 2.660 86 L HA 0.048 4.467 4.340 0.131 0.000 0.272 86 L C -1.571 175.218 176.870 -0.135 0.000 1.194 86 L CA -0.553 54.203 54.840 -0.140 0.000 0.945 86 L CB 0.313 42.382 42.059 0.017 0.000 1.212 86 L HN 0.366 nan 8.230 nan 0.000 0.490 87 P HA -0.206 nan 4.420 nan 0.000 0.216 87 P C 1.588 178.826 177.300 -0.104 0.000 1.153 87 P CA 1.965 64.984 63.100 -0.134 0.000 0.858 87 P CB 0.108 31.715 31.700 -0.155 0.000 0.789 88 S N -1.178 114.473 115.700 -0.082 0.000 2.382 88 S HA -0.199 4.349 4.470 0.131 0.000 0.228 88 S C 1.688 176.266 174.600 -0.037 0.000 1.027 88 S CA 1.686 59.847 58.200 -0.066 0.000 0.991 88 S CB -1.404 61.764 63.200 -0.053 0.000 0.823 88 S HN 0.065 nan 8.310 nan 0.000 0.469 89 D N 2.069 122.470 120.400 0.002 0.000 2.097 89 D HA -0.039 4.680 4.640 0.131 0.000 0.197 89 D C 2.479 178.818 176.300 0.064 0.000 0.984 89 D CA 2.056 56.082 54.000 0.043 0.000 0.826 89 D CB -0.860 40.029 40.800 0.149 0.000 0.973 89 D HN 0.736 nan 8.370 nan 0.000 0.460 90 T N -1.276 113.319 114.554 0.069 0.000 2.867 90 T HA -0.060 4.369 4.350 0.131 0.000 0.268 90 T C 1.974 176.789 174.700 0.192 0.000 1.057 90 T CA 0.664 62.828 62.100 0.106 0.000 1.136 90 T CB -0.131 68.806 68.868 0.116 0.000 0.874 90 T HN 0.060 nan 8.240 nan 0.000 0.466 91 R N 0.716 121.240 120.500 0.039 0.000 2.075 91 R HA -0.023 4.396 4.340 0.131 0.000 0.232 91 R C 2.775 179.073 176.300 -0.003 0.000 1.126 91 R CA 1.427 57.493 56.100 -0.057 0.000 0.963 91 R CB -0.387 29.797 30.300 -0.193 0.000 0.858 91 R HN 0.335 nan 8.270 nan 0.000 0.435 92 Q N 1.234 121.026 119.800 -0.014 0.000 2.061 92 Q HA -0.112 4.307 4.340 0.131 0.000 0.204 92 Q C 1.844 177.839 176.000 -0.007 0.000 0.984 92 Q CA 1.679 57.471 55.803 -0.017 0.000 0.846 92 Q CB -0.200 28.522 28.738 -0.027 0.000 0.902 92 Q HN 0.349 nan 8.270 nan 0.000 0.421 93 I N -0.022 120.550 120.570 0.004 0.000 2.226 93 I HA -0.277 3.972 4.170 0.131 0.000 0.245 93 I C 2.202 178.320 176.117 0.002 0.000 1.100 93 I CA 0.988 62.284 61.300 -0.007 0.000 1.374 93 I CB -0.532 37.461 38.000 -0.012 0.000 1.057 93 I HN 0.281 nan 8.210 nan 0.000 0.413 94 A N 1.022 123.866 122.820 0.039 0.000 1.908 94 A HA -0.188 4.210 4.320 0.131 0.000 0.218 94 A C 2.304 179.901 177.584 0.021 0.000 1.181 94 A CA 1.578 53.642 52.037 0.044 0.000 0.627 94 A CB -0.808 18.272 19.000 0.133 0.000 0.818 94 A HN 0.374 nan 8.150 nan 0.000 0.445 95 I N -0.136 120.442 120.570 0.014 0.000 2.142 95 I HA -0.232 4.016 4.170 0.131 0.000 0.240 95 I C 1.727 177.840 176.117 -0.006 0.000 1.078 95 I CA 1.607 62.907 61.300 -0.001 0.000 1.343 95 I CB -0.469 37.524 38.000 -0.010 0.000 1.046 95 I HN 0.223 nan 8.210 nan 0.000 0.405 96 D N 0.220 120.614 120.400 -0.011 0.000 2.263 96 D HA -0.129 4.590 4.640 0.131 0.000 0.208 96 D C 2.216 178.508 176.300 -0.014 0.000 0.971 96 D CA 1.555 55.546 54.000 -0.015 0.000 0.867 96 D CB -0.092 40.695 40.800 -0.022 0.000 0.929 96 D HN 0.384 nan 8.370 nan 0.000 0.492 97 S N -1.634 114.059 115.700 -0.013 0.000 2.502 97 S HA 0.303 4.852 4.470 0.131 0.000 0.215 97 S C 1.717 176.313 174.600 -0.008 0.000 1.009 97 S CA 0.416 58.608 58.200 -0.013 0.000 0.908 97 S CB 0.653 63.841 63.200 -0.019 0.000 0.801 97 S HN 0.244 nan 8.310 nan 0.000 0.505 98 G N 1.288 110.086 108.800 -0.004 0.000 2.160 98 G HA2 -0.199 3.839 3.960 0.131 0.000 0.244 98 G HA3 -0.199 3.839 3.960 0.131 0.000 0.244 98 G C -0.183 174.717 174.900 0.000 0.000 1.022 98 G CA 0.209 45.308 45.100 -0.001 0.000 0.741 98 G HN 0.581 nan 8.290 nan 0.000 0.508 99 I N 0.230 120.800 120.570 0.000 0.000 2.404 99 I HA 0.289 4.538 4.170 0.131 0.000 0.293 99 I C 0.621 176.743 176.117 0.009 0.000 0.992 99 I CA -0.925 60.373 61.300 -0.003 0.000 1.149 99 I CB 1.495 39.485 38.000 -0.017 0.000 1.315 99 I HN -0.053 nan 8.210 nan 0.000 0.446 100 K N 5.006 125.412 120.400 0.010 0.000 2.395 100 K HA 0.028 4.426 4.320 0.131 0.000 0.283 100 K C -0.089 176.532 176.600 0.036 0.000 1.068 100 K CA -0.029 56.274 56.287 0.027 0.000 1.039 100 K CB -0.066 32.445 32.500 0.018 0.000 0.924 100 K HN 0.455 nan 8.250 nan 0.000 0.468 101 H N 3.926 122.978 119.070 -0.029 0.000 3.001 101 H HA 0.012 4.647 4.556 0.132 0.000 0.334 101 H C -2.149 173.159 175.328 -0.032 0.000 1.034 101 H CA -0.973 55.052 56.048 -0.039 0.000 1.420 101 H CB 0.524 30.258 29.762 -0.046 0.000 1.405 101 H HN 0.331 nan 8.280 nan 0.000 0.593 102 P HA -0.082 nan 4.420 nan 0.000 0.260 102 P C -1.133 176.236 177.300 0.115 0.000 1.172 102 P CA 0.520 63.594 63.100 -0.043 0.000 0.760 102 P CB 0.384 31.998 31.700 -0.144 0.000 0.773 103 V N 5.067 125.021 119.914 0.067 0.000 2.841 103 V HA 0.530 4.728 4.120 0.131 0.000 0.310 103 V C -0.034 176.083 176.094 0.038 0.000 1.090 103 V CA -0.557 61.781 62.300 0.063 0.000 0.930 103 V CB 2.494 34.346 31.823 0.048 0.000 1.014 103 V HN 0.314 nan 8.190 nan 0.000 0.425 104 I N 3.279 123.869 120.570 0.034 0.000 2.529 104 I HA 0.504 4.752 4.170 0.131 0.000 0.284 104 I C 0.106 176.234 176.117 0.019 0.000 1.088 104 I CA -0.695 60.620 61.300 0.025 0.000 1.062 104 I CB 1.812 39.828 38.000 0.028 0.000 1.218 104 I HN 0.699 nan 8.210 nan 0.000 0.442 105 R N 4.003 124.511 120.500 0.014 0.000 3.336 105 R HA -0.216 4.202 4.340 0.131 0.000 0.260 105 R C 1.054 177.359 176.300 0.008 0.000 1.032 105 R CA 0.620 56.725 56.100 0.009 0.000 0.693 105 R CB -1.829 28.475 30.300 0.007 0.000 1.134 105 R HN 1.198 nan 8.270 nan 0.000 0.433 106 G N -1.572 107.233 108.800 0.009 0.000 2.328 106 G HA2 -0.383 3.655 3.960 0.131 0.000 0.256 106 G HA3 -0.383 3.655 3.960 0.131 0.000 0.256 106 G C 0.311 175.213 174.900 0.003 0.000 1.014 106 G CA 0.201 45.304 45.100 0.005 0.000 0.620 106 G HN 0.338 nan 8.290 nan 0.000 0.530 107 V N 2.270 122.189 119.914 0.008 0.000 2.455 107 V HA 0.384 4.582 4.120 0.131 0.000 0.273 107 V C 0.186 176.292 176.094 0.020 0.000 1.045 107 V CA -0.800 61.504 62.300 0.008 0.000 0.976 107 V CB 1.373 33.204 31.823 0.014 0.000 0.993 107 V HN 0.257 nan 8.190 nan 0.000 0.475 108 D N 3.918 124.320 120.400 0.002 0.000 2.425 108 D HA 0.177 4.895 4.640 0.131 0.000 0.247 108 D C 0.334 176.671 176.300 0.062 0.000 1.147 108 D CA 0.051 54.068 54.000 0.029 0.000 0.879 108 D CB 0.685 41.411 40.800 -0.122 0.000 1.179 108 D HN 0.446 nan 8.370 nan 0.000 0.456 109 Q N 0.675 120.555 119.800 0.133 0.000 2.260 109 Q HA 0.332 4.750 4.340 0.131 0.000 0.238 109 Q C -0.380 175.677 176.000 0.096 0.000 0.948 109 Q CA -0.706 55.160 55.803 0.104 0.000 0.895 109 Q CB 1.458 30.243 28.738 0.078 0.000 1.218 109 Q HN 0.171 nan 8.270 nan 0.000 0.470 110 V N 3.210 123.132 119.914 0.013 0.000 2.408 110 V HA 0.198 4.396 4.120 0.131 0.000 0.267 110 V C 0.562 176.499 176.094 -0.261 0.000 1.047 110 V CA -0.085 62.090 62.300 -0.209 0.000 0.937 110 V CB 0.377 31.882 31.823 -0.530 0.000 0.999 110 V HN 0.661 nan 8.190 nan 0.000 0.472 111 M N 4.129 123.562 119.600 -0.277 0.000 2.228 111 M HA 0.461 5.019 4.480 0.131 0.000 0.326 111 M C 0.198 176.314 176.300 -0.306 0.000 1.122 111 M CA 0.238 55.386 55.300 -0.254 0.000 1.161 111 M CB 1.453 33.885 32.600 -0.280 0.000 1.437 111 M HN 0.765 nan 8.290 nan 0.000 0.465 112 S N -0.178 115.437 115.700 -0.141 0.000 2.533 112 S HA 0.514 5.062 4.470 0.131 0.000 0.271 112 S C -0.833 173.840 174.600 0.120 0.000 1.143 112 S CA -1.031 57.145 58.200 -0.042 0.000 0.891 112 S CB 1.682 64.885 63.200 0.005 0.000 1.105 112 S HN 0.604 nan 8.310 nan 0.000 0.468 113 T N 2.449 117.169 114.554 0.277 0.000 2.882 113 T HA 0.295 4.723 4.350 0.131 0.000 0.287 113 T C 0.468 175.286 174.700 0.197 0.000 0.992 113 T CA -0.397 61.914 62.100 0.351 0.000 1.076 113 T CB 0.957 70.169 68.868 0.573 0.000 0.961 113 T HN 0.639 nan 8.240 nan 0.000 0.490 114 D N 1.292 121.748 120.400 0.093 0.000 2.123 114 D HA -0.006 4.713 4.640 0.131 0.000 0.196 114 D C -0.002 176.007 176.300 -0.485 0.000 0.992 114 D CA 1.565 55.462 54.000 -0.172 0.000 0.833 114 D CB 0.069 40.798 40.800 -0.119 0.000 0.954 114 D HN 0.469 nan 8.370 nan 0.000 0.455 115 F N -0.446 119.548 119.950 0.073 0.000 2.574 115 F HA 0.331 4.930 4.527 0.120 0.000 0.313 115 F C -0.507 175.183 175.800 -0.184 0.000 1.130 115 F CA -0.975 57.021 58.000 -0.008 0.000 0.936 115 F CB 2.335 41.319 39.000 -0.027 0.000 1.219 115 F HN -0.286 nan 8.300 nan 0.000 0.445 116 L N 5.542 126.722 121.223 -0.072 0.000 2.343 116 L HA 0.764 5.183 4.340 0.131 0.000 0.278 116 L C -1.576 175.072 176.870 -0.371 0.000 0.996 116 L CA -0.677 53.922 54.840 -0.402 0.000 0.831 116 L CB 1.369 43.026 42.059 -0.670 0.000 1.232 116 L HN 0.555 nan 8.230 nan 0.000 0.413 117 V N 4.566 124.134 119.914 -0.577 0.000 2.680 117 V HA 0.605 4.804 4.120 0.131 0.000 0.309 117 V C -0.889 174.917 176.094 -0.480 0.000 1.052 117 V CA -0.444 61.531 62.300 -0.543 0.000 0.908 117 V CB 2.439 33.874 31.823 -0.647 0.000 1.001 117 V HN 0.856 nan 8.190 nan 0.000 0.431 118 D N 4.723 124.989 120.400 -0.224 0.000 2.181 118 D HA 0.718 5.436 4.640 0.131 0.000 0.248 118 D C -0.704 175.592 176.300 -0.005 0.000 1.020 118 D CA -0.005 53.945 54.000 -0.084 0.000 0.891 118 D CB 1.580 42.361 40.800 -0.032 0.000 1.187 118 D HN 0.855 nan 8.370 nan 0.000 0.443 119 C N 0.484 119.830 119.300 0.077 0.000 2.848 119 C HA 0.408 4.946 4.460 0.131 0.000 0.317 119 C C 1.227 176.254 174.990 0.062 0.000 1.260 119 C CA -0.666 58.413 59.018 0.103 0.000 1.656 119 C CB 1.743 29.608 27.740 0.208 0.000 2.174 119 C HN 0.832 nan 8.230 nan 0.000 0.479 120 K N 0.054 120.475 120.400 0.035 0.000 2.335 120 K HA 0.171 4.569 4.320 0.131 0.000 0.195 120 K C -0.042 176.562 176.600 0.006 0.000 1.058 120 K CA 1.141 57.437 56.287 0.014 0.000 0.988 120 K CB 0.126 32.624 32.500 -0.004 0.000 0.880 120 K HN 0.730 nan 8.250 nan 0.000 0.513 121 D N -0.170 120.229 120.400 -0.002 0.000 2.682 121 D HA 0.129 4.848 4.640 0.131 0.000 0.291 121 D C 0.424 176.692 176.300 -0.054 0.000 1.585 121 D CA -0.375 53.611 54.000 -0.024 0.000 0.845 121 D CB -0.353 40.427 40.800 -0.034 0.000 1.323 121 D HN 0.176 nan 8.370 nan 0.000 0.438 122 G N 1.103 109.874 108.800 -0.048 0.000 2.588 122 G HA2 0.383 4.422 3.960 0.131 0.000 0.278 122 G HA3 0.383 4.422 3.960 0.131 0.000 0.278 122 G C -1.309 173.444 174.900 -0.245 0.000 1.307 122 G CA -0.982 44.034 45.100 -0.139 0.000 1.016 122 G HN -0.090 nan 8.290 nan 0.000 0.503 123 P HA 0.035 nan 4.420 nan 0.000 0.218 123 P C -0.170 176.862 177.300 -0.447 0.000 1.148 123 P CA 1.011 63.757 63.100 -0.591 0.000 0.822 123 P CB 0.009 31.153 31.700 -0.927 0.000 0.784 124 F N -3.623 116.355 119.950 0.045 0.000 2.540 124 F HA 0.527 5.133 4.527 0.131 0.000 0.317 124 F C 1.080 176.955 175.800 0.124 0.000 1.104 124 F CA -1.273 56.782 58.000 0.091 0.000 0.913 124 F CB 1.179 40.256 39.000 0.129 0.000 1.170 124 F HN -0.454 nan 8.300 nan 0.000 0.450 125 E N 0.352 120.735 120.200 0.305 0.000 2.478 125 E HA -0.030 4.399 4.350 0.131 0.000 0.198 125 E C -0.347 176.379 176.600 0.211 0.000 1.046 125 E CA 0.838 57.364 56.400 0.211 0.000 0.870 125 E CB 0.130 29.907 29.700 0.129 0.000 0.818 125 E HN 0.660 nan 8.360 nan 0.000 0.527 126 Q N -0.720 119.241 119.800 0.270 0.000 2.438 126 Q HA 0.426 4.845 4.340 0.131 0.000 0.272 126 Q C -1.685 174.390 176.000 0.125 0.000 0.994 126 Q CA -0.807 55.061 55.803 0.108 0.000 0.887 126 Q CB 1.051 29.806 28.738 0.028 0.000 1.432 126 Q HN 0.051 nan 8.270 nan 0.000 0.392 127 F N 0.194 120.045 119.950 -0.166 0.000 2.693 127 F HA 0.952 5.556 4.527 0.129 0.000 0.309 127 F C -1.699 173.892 175.800 -0.348 0.000 1.129 127 F CA -0.862 56.960 58.000 -0.297 0.000 0.948 127 F CB 0.948 39.731 39.000 -0.360 0.000 1.315 127 F HN 0.536 nan 8.300 nan 0.000 0.447 128 A N 2.125 124.748 122.820 -0.328 0.000 2.354 128 A HA 0.933 5.332 4.320 0.131 0.000 0.321 128 A C -1.280 176.170 177.584 -0.224 0.000 1.125 128 A CA -0.968 50.764 52.037 -0.509 0.000 0.799 128 A CB 1.311 19.601 19.000 -1.182 0.000 1.293 128 A HN 0.804 nan 8.150 nan 0.000 0.452 129 I N 0.486 120.941 120.570 -0.191 0.000 2.619 129 I HA 0.366 4.614 4.170 0.131 0.000 0.292 129 I C -0.915 175.144 176.117 -0.096 0.000 1.100 129 I CA -0.643 60.501 61.300 -0.259 0.000 1.043 129 I CB 2.426 40.323 38.000 -0.172 0.000 1.239 129 I HN 0.681 nan 8.210 nan 0.000 0.420 130 Q N 5.391 125.041 119.800 -0.251 0.000 2.333 130 Q HA 0.521 4.939 4.340 0.131 0.000 0.268 130 Q C -1.715 174.291 176.000 0.010 0.000 1.007 130 Q CA -0.535 55.275 55.803 0.012 0.000 0.810 130 Q CB 1.942 30.787 28.738 0.178 0.000 1.264 130 Q HN 0.467 nan 8.270 nan 0.000 0.452 131 V N 4.922 124.913 119.914 0.128 0.000 2.407 131 V HA 0.602 4.800 4.120 0.131 0.000 0.278 131 V C -0.250 175.923 176.094 0.131 0.000 1.037 131 V CA -0.469 61.933 62.300 0.170 0.000 0.900 131 V CB 1.244 33.221 31.823 0.257 0.000 0.983 131 V HN 0.732 nan 8.190 nan 0.000 0.459 132 K N 5.271 125.743 120.400 0.120 0.000 2.557 132 K HA 0.428 4.827 4.320 0.131 0.000 0.261 132 K C -2.981 173.672 176.600 0.089 0.000 0.932 132 K CA -1.625 54.722 56.287 0.100 0.000 0.829 132 K CB 3.232 35.789 32.500 0.096 0.000 1.358 132 K HN 0.333 nan 8.250 nan 0.000 0.430 133 P HA 0.005 nan 4.420 nan 0.000 0.271 133 P C 0.233 177.569 177.300 0.059 0.000 1.216 133 P CA 0.080 63.218 63.100 0.064 0.000 0.771 133 P CB 1.165 32.899 31.700 0.055 0.000 0.864 134 A N 4.409 127.261 122.820 0.053 0.000 1.940 134 A HA -0.272 4.126 4.320 0.131 0.000 0.221 134 A C 2.248 179.860 177.584 0.046 0.000 1.190 134 A CA 2.659 54.725 52.037 0.049 0.000 0.647 134 A CB -1.660 17.364 19.000 0.039 0.000 0.821 134 A HN 0.588 nan 8.150 nan 0.000 0.457 135 A N -0.437 122.408 122.820 0.041 0.000 1.978 135 A HA 0.121 4.520 4.320 0.131 0.000 0.220 135 A C 2.438 180.046 177.584 0.041 0.000 1.170 135 A CA 2.092 54.152 52.037 0.038 0.000 0.636 135 A CB -0.949 18.071 19.000 0.034 0.000 0.810 135 A HN 1.259 nan 8.150 nan 0.000 0.448 136 A N -0.289 122.559 122.820 0.047 0.000 2.070 136 A HA 0.020 4.418 4.320 0.131 0.000 0.220 136 A C 1.905 179.521 177.584 0.054 0.000 1.159 136 A CA 1.264 53.331 52.037 0.050 0.000 0.656 136 A CB -0.555 18.479 19.000 0.057 0.000 0.800 136 A HN 0.512 nan 8.150 nan 0.000 0.453 137 L N -0.666 120.591 121.223 0.056 0.000 2.552 137 L HA -0.074 4.344 4.340 0.131 0.000 0.227 137 L C 1.745 178.645 176.870 0.049 0.000 1.146 137 L CA 0.302 55.178 54.840 0.060 0.000 0.858 137 L CB -0.330 41.768 42.059 0.064 0.000 0.969 137 L HN 0.350 nan 8.230 nan 0.000 0.451 138 Q N -0.171 119.655 119.800 0.042 0.000 2.403 138 Q HA 0.047 4.465 4.340 0.131 0.000 0.203 138 Q C -0.192 175.828 176.000 0.032 0.000 0.932 138 Q CA 0.378 56.202 55.803 0.035 0.000 0.945 138 Q CB 0.031 28.788 28.738 0.031 0.000 1.045 138 Q HN 0.406 nan 8.270 nan 0.000 0.511 139 D N 0.079 120.500 120.400 0.035 0.000 2.256 139 D HA 0.098 4.817 4.640 0.131 0.000 0.240 139 D C 0.665 176.983 176.300 0.031 0.000 1.062 139 D CA -0.158 53.861 54.000 0.031 0.000 0.832 139 D CB 1.177 41.996 40.800 0.032 0.000 1.135 139 D HN -0.133 nan 8.370 nan 0.000 0.484 140 E N 1.983 122.199 120.200 0.026 0.000 2.085 140 E HA -0.247 4.181 4.350 0.131 0.000 0.194 140 E C 1.554 178.167 176.600 0.022 0.000 0.994 140 E CA 0.767 57.181 56.400 0.024 0.000 0.801 140 E CB 0.184 29.895 29.700 0.019 0.000 0.743 140 E HN 0.288 nan 8.360 nan 0.000 0.453 141 R N 0.640 121.151 120.500 0.019 0.000 2.096 141 R HA -0.084 4.335 4.340 0.131 0.000 0.235 141 R C 2.140 178.451 176.300 0.018 0.000 1.127 141 R CA 1.857 57.966 56.100 0.014 0.000 0.968 141 R CB -0.846 29.461 30.300 0.012 0.000 0.861 141 R HN 0.060 nan 8.270 nan 0.000 0.440 142 T N 1.180 115.752 114.554 0.030 0.000 2.708 142 T HA -0.099 4.330 4.350 0.131 0.000 0.266 142 T C 1.779 176.511 174.700 0.053 0.000 1.037 142 T CA 1.580 63.705 62.100 0.043 0.000 1.146 142 T CB -0.250 68.649 68.868 0.053 0.000 0.865 142 T HN 0.145 nan 8.240 nan 0.000 0.435 143 L N 0.711 121.966 121.223 0.052 0.000 2.043 143 L HA -0.170 4.249 4.340 0.131 0.000 0.212 143 L C 2.781 179.676 176.870 0.042 0.000 1.075 143 L CA 1.558 56.433 54.840 0.060 0.000 0.752 143 L CB -0.609 41.481 42.059 0.051 0.000 0.891 143 L HN 0.371 nan 8.230 nan 0.000 0.432 144 E N 0.088 120.301 120.200 0.021 0.000 2.051 144 E HA -0.249 4.179 4.350 0.131 0.000 0.192 144 E C 2.217 178.807 176.600 -0.018 0.000 0.991 144 E CA 1.274 57.674 56.400 0.000 0.000 0.799 144 E CB -0.055 29.641 29.700 -0.006 0.000 0.748 144 E HN 0.432 nan 8.360 nan 0.000 0.449 145 K N 0.580 120.972 120.400 -0.015 0.000 2.097 145 K HA -0.114 4.284 4.320 0.131 0.000 0.206 145 K C 2.200 178.792 176.600 -0.014 0.000 1.049 145 K CA 0.861 57.126 56.287 -0.037 0.000 0.933 145 K CB -0.104 32.382 32.500 -0.023 0.000 0.717 145 K HN 0.102 nan 8.250 nan 0.000 0.442 146 L N 0.628 121.881 121.223 0.050 0.000 2.141 146 L HA -0.181 4.237 4.340 0.131 0.000 0.209 146 L C 2.486 179.354 176.870 -0.004 0.000 1.094 146 L CA 0.975 55.887 54.840 0.121 0.000 0.763 146 L CB -0.231 41.965 42.059 0.228 0.000 0.908 146 L HN 0.182 nan 8.230 nan 0.000 0.437 147 E N 0.701 120.889 120.200 -0.020 0.000 2.072 147 E HA -0.176 4.252 4.350 0.131 0.000 0.191 147 E C 2.177 178.698 176.600 -0.131 0.000 0.985 147 E CA 1.219 57.579 56.400 -0.067 0.000 0.801 147 E CB -0.206 29.477 29.700 -0.028 0.000 0.750 147 E HN 0.355 nan 8.360 nan 0.000 0.452 148 L N 0.424 121.577 121.223 -0.118 0.000 2.012 148 L HA -0.182 4.236 4.340 0.131 0.000 0.210 148 L C 2.721 179.477 176.870 -0.190 0.000 1.073 148 L CA 1.976 56.733 54.840 -0.138 0.000 0.748 148 L CB -0.564 41.400 42.059 -0.157 0.000 0.891 148 L HN 0.303 nan 8.230 nan 0.000 0.431 149 E N 0.310 120.373 120.200 -0.228 0.000 2.077 149 E HA -0.264 4.165 4.350 0.131 0.000 0.193 149 E C 2.392 178.643 176.600 -0.581 0.000 0.989 149 E CA 1.009 57.228 56.400 -0.301 0.000 0.800 149 E CB 0.045 29.663 29.700 -0.136 0.000 0.746 149 E HN 0.257 nan 8.360 nan 0.000 0.452 150 R N 0.473 120.465 120.500 -0.847 0.000 2.083 150 R HA -0.155 4.263 4.340 0.131 0.000 0.237 150 R C 2.412 178.462 176.300 -0.416 0.000 1.137 150 R CA 1.669 57.175 56.100 -0.990 0.000 0.951 150 R CB -0.095 29.829 30.300 -0.626 0.000 0.851 150 R HN 0.103 nan 8.270 nan 0.000 0.434 151 R N -0.896 119.444 120.500 -0.267 0.000 2.096 151 R HA -0.200 4.219 4.340 0.131 0.000 0.235 151 R C 2.249 178.440 176.300 -0.183 0.000 1.127 151 R CA 1.769 57.768 56.100 -0.169 0.000 0.968 151 R CB -0.556 29.671 30.300 -0.121 0.000 0.861 151 R HN 0.345 nan 8.270 nan 0.000 0.440 152 Y N 0.060 120.144 120.300 -0.361 0.000 2.097 152 Y HA -0.304 4.326 4.550 0.134 0.000 0.282 152 Y C 1.740 177.326 175.900 -0.523 0.000 1.152 152 Y CA 1.715 59.530 58.100 -0.476 0.000 1.136 152 Y CB -0.371 37.707 38.460 -0.636 0.000 0.975 152 Y HN 0.059 nan 8.280 nan 0.000 0.498 153 W N 0.490 121.696 121.300 -0.157 0.000 2.418 153 W HA -0.129 4.608 4.660 0.128 0.000 0.292 153 W C 2.738 179.142 176.519 -0.192 0.000 1.213 153 W CA 1.294 58.534 57.345 -0.175 0.000 1.283 153 W CB -0.606 28.780 29.460 -0.124 0.000 1.119 153 W HN 0.143 nan 8.180 nan 0.000 0.542 154 Q N 0.689 120.481 119.800 -0.012 0.000 2.096 154 Q HA -0.283 4.136 4.340 0.131 0.000 0.204 154 Q C 2.144 178.097 176.000 -0.080 0.000 0.982 154 Q CA 1.781 57.562 55.803 -0.036 0.000 0.850 154 Q CB -0.326 28.375 28.738 -0.061 0.000 0.901 154 Q HN 0.375 nan 8.270 nan 0.000 0.422 155 Q N -0.063 119.638 119.800 -0.164 0.000 2.181 155 Q HA -0.158 4.261 4.340 0.131 0.000 0.205 155 Q C 1.302 177.198 176.000 -0.174 0.000 0.980 155 Q CA 1.352 57.043 55.803 -0.188 0.000 0.862 155 Q CB 0.128 28.697 28.738 -0.283 0.000 0.905 155 Q HN 0.284 nan 8.270 nan 0.000 0.429 156 K N 0.085 120.370 120.400 -0.192 0.000 2.387 156 K HA 0.047 4.446 4.320 0.131 0.000 0.198 156 K C -0.285 176.315 176.600 0.000 0.000 1.022 156 K CA -0.014 56.206 56.287 -0.112 0.000 1.128 156 K CB 0.508 32.910 32.500 -0.164 0.000 0.853 156 K HN 0.127 nan 8.250 nan 0.000 0.523 157 Q N 0.441 120.247 119.800 0.010 0.000 2.453 157 Q HA -0.194 4.224 4.340 0.131 0.000 0.294 157 Q C -0.919 175.123 176.000 0.070 0.000 1.295 157 Q CA 0.562 56.387 55.803 0.037 0.000 0.853 157 Q CB -1.435 27.320 28.738 0.029 0.000 1.193 157 Q HN 0.381 nan 8.270 nan 0.000 0.461 158 I N 0.611 121.245 120.570 0.107 0.000 2.382 158 I HA 0.321 4.570 4.170 0.131 0.000 0.286 158 I C -2.111 174.008 176.117 0.004 0.000 1.002 158 I CA -2.406 58.949 61.300 0.092 0.000 1.135 158 I CB 1.630 39.754 38.000 0.207 0.000 1.288 158 I HN -0.146 nan 8.210 nan 0.000 0.448 159 P HA -0.079 nan 4.420 nan 0.000 0.264 159 P C -1.360 175.708 177.300 -0.386 0.000 1.183 159 P CA 0.254 63.145 63.100 -0.348 0.000 0.763 159 P CB 0.302 31.657 31.700 -0.575 0.000 0.807 160 W N 5.515 126.298 121.300 -0.863 0.000 2.844 160 W HA 0.677 5.414 4.660 0.128 0.000 0.340 160 W C -2.033 173.851 176.519 -1.058 0.000 1.093 160 W CA -0.362 56.566 57.345 -0.695 0.000 1.212 160 W CB 1.092 30.355 29.460 -0.329 0.000 1.422 160 W HN 0.226 nan 8.180 nan 0.000 0.515 161 F N 5.040 124.458 119.950 -0.886 0.000 2.645 161 F HA 0.570 5.173 4.527 0.127 0.000 0.310 161 F C -0.424 174.626 175.800 -1.250 0.000 1.102 161 F CA -1.188 56.270 58.000 -0.904 0.000 0.952 161 F CB 1.456 40.065 39.000 -0.651 0.000 1.326 161 F HN -0.033 nan 8.300 nan 0.000 0.456 162 I N 2.351 122.553 120.570 -0.614 0.000 2.362 162 I HA 0.342 4.590 4.170 0.131 0.000 0.289 162 I C -1.130 175.004 176.117 0.030 0.000 0.994 162 I CA -0.348 60.708 61.300 -0.407 0.000 1.158 162 I CB 1.168 39.025 38.000 -0.239 0.000 1.315 162 I HN 0.431 nan 8.210 nan 0.000 0.451 163 F N 4.481 124.387 119.950 -0.073 0.000 2.444 163 F HA 0.411 5.010 4.527 0.120 0.000 0.342 163 F C 0.716 176.518 175.800 0.003 0.000 1.121 163 F CA -0.751 57.234 58.000 -0.026 0.000 0.997 163 F CB 2.265 41.260 39.000 -0.010 0.000 1.130 163 F HN 0.435 nan 8.300 nan 0.000 0.454 164 T N -1.976 112.687 114.554 0.181 0.000 2.883 164 T HA 0.210 4.638 4.350 0.131 0.000 0.284 164 T C 0.567 175.298 174.700 0.052 0.000 1.041 164 T CA -0.588 61.574 62.100 0.102 0.000 1.007 164 T CB 1.516 70.430 68.868 0.076 0.000 1.220 164 T HN 0.525 nan 8.240 nan 0.000 0.552 165 D N 0.273 120.698 120.400 0.042 0.000 2.182 165 D HA -0.189 4.529 4.640 0.131 0.000 0.201 165 D C 1.506 177.804 176.300 -0.003 0.000 0.986 165 D CA 1.256 55.269 54.000 0.021 0.000 0.847 165 D CB -0.407 40.409 40.800 0.027 0.000 0.942 165 D HN 0.825 nan 8.370 nan 0.000 0.467 166 K N -0.064 120.334 120.400 -0.003 0.000 2.551 166 K HA 0.080 4.479 4.320 0.131 0.000 0.192 166 K C 0.660 177.229 176.600 -0.052 0.000 1.027 166 K CA 0.494 56.770 56.287 -0.019 0.000 1.059 166 K CB 0.215 32.711 32.500 -0.006 0.000 0.831 166 K HN 0.007 nan 8.250 nan 0.000 0.508 167 E N 0.839 120.990 120.200 -0.083 0.000 2.489 167 E HA 0.249 4.678 4.350 0.131 0.000 0.204 167 E C -0.252 176.243 176.600 -0.174 0.000 1.006 167 E CA -0.118 56.177 56.400 -0.175 0.000 0.936 167 E CB 0.421 29.936 29.700 -0.309 0.000 1.002 167 E HN 0.284 nan 8.360 nan 0.000 0.488 168 I N 2.334 122.843 120.570 -0.101 0.000 2.452 168 I HA 0.010 4.258 4.170 0.131 0.000 0.287 168 I C 0.514 176.600 176.117 -0.052 0.000 1.079 168 I CA -0.484 60.771 61.300 -0.075 0.000 1.387 168 I CB 0.348 38.323 38.000 -0.042 0.000 1.404 168 I HN 0.066 nan 8.210 nan 0.000 0.522 169 N N 10.130 128.811 118.700 -0.033 0.000 2.454 169 N HA 0.041 4.859 4.740 0.131 0.000 0.260 169 N C -1.538 173.969 175.510 -0.006 0.000 1.218 169 N CA -1.259 51.790 53.050 -0.001 0.000 0.904 169 N CB 1.383 39.932 38.487 0.103 0.000 1.065 169 N HN 0.319 nan 8.380 nan 0.000 0.462 170 P HA -0.162 nan 4.420 nan 0.000 0.216 170 P C 1.470 178.775 177.300 0.008 0.000 1.153 170 P CA 1.027 64.127 63.100 0.000 0.000 0.858 170 P CB 0.255 31.954 31.700 -0.003 0.000 0.789 171 V N 0.152 120.071 119.914 0.010 0.000 2.343 171 V HA -0.183 4.016 4.120 0.131 0.000 0.247 171 V C 2.838 178.930 176.094 -0.002 0.000 1.051 171 V CA 1.677 63.985 62.300 0.012 0.000 1.036 171 V CB -1.243 30.588 31.823 0.013 0.000 0.654 171 V HN -0.061 nan 8.190 nan 0.000 0.451 172 V N 0.016 119.896 119.914 -0.058 0.000 2.407 172 V HA -0.301 3.898 4.120 0.131 0.000 0.248 172 V C 2.420 178.499 176.094 -0.025 0.000 1.055 172 V CA 2.334 64.558 62.300 -0.127 0.000 1.049 172 V CB -0.716 30.973 31.823 -0.223 0.000 0.662 172 V HN 0.567 nan 8.190 nan 0.000 0.455 173 K N 0.728 121.126 120.400 -0.003 0.000 2.002 173 K HA -0.264 4.135 4.320 0.131 0.000 0.209 173 K C 2.260 178.901 176.600 0.068 0.000 1.048 173 K CA 2.083 58.386 56.287 0.026 0.000 0.930 173 K CB -0.127 32.384 32.500 0.018 0.000 0.714 173 K HN 0.769 nan 8.250 nan 0.000 0.438 174 E N -0.005 120.237 120.200 0.072 0.000 2.150 174 E HA -0.178 4.251 4.350 0.131 0.000 0.193 174 E C 1.742 178.446 176.600 0.173 0.000 0.985 174 E CA 1.242 57.703 56.400 0.103 0.000 0.814 174 E CB -0.210 29.533 29.700 0.072 0.000 0.752 174 E HN 0.204 nan 8.360 nan 0.000 0.466 175 N N 0.861 119.674 118.700 0.189 0.000 2.166 175 N HA -0.089 4.729 4.740 0.131 0.000 0.186 175 N C 1.832 177.544 175.510 0.336 0.000 1.019 175 N CA 1.218 54.462 53.050 0.323 0.000 0.856 175 N CB -0.120 38.600 38.487 0.389 0.000 0.993 175 N HN 0.314 nan 8.380 nan 0.000 0.426 176 I N 1.297 122.017 120.570 0.251 0.000 2.252 176 I HA -0.192 4.057 4.170 0.131 0.000 0.245 176 I C 1.829 178.120 176.117 0.289 0.000 1.102 176 I CA 0.982 62.465 61.300 0.304 0.000 1.385 176 I CB -0.189 37.906 38.000 0.158 0.000 1.064 176 I HN 0.159 nan 8.210 nan 0.000 0.414 177 E N -0.212 120.110 120.200 0.205 0.000 2.153 177 E HA -0.274 4.154 4.350 0.131 0.000 0.194 177 E C 1.843 178.544 176.600 0.169 0.000 0.988 177 E CA 1.379 57.880 56.400 0.168 0.000 0.811 177 E CB -0.142 29.640 29.700 0.136 0.000 0.746 177 E HN 0.581 nan 8.360 nan 0.000 0.466 178 W N 0.869 122.176 121.300 0.012 0.000 2.481 178 W HA 0.024 4.765 4.660 0.134 0.000 0.293 178 W C 1.525 177.960 176.519 -0.139 0.000 1.201 178 W CA 0.713 58.022 57.345 -0.061 0.000 1.328 178 W CB -0.127 29.282 29.460 -0.086 0.000 1.112 178 W HN -0.096 nan 8.180 nan 0.000 0.546 179 L N -0.393 120.625 121.223 -0.342 0.000 2.395 179 L HA -0.080 4.338 4.340 0.131 0.000 0.218 179 L C 0.661 176.977 176.870 -0.923 0.000 1.130 179 L CA 0.796 55.158 54.840 -0.797 0.000 0.826 179 L CB -0.391 41.298 42.059 -0.616 0.000 0.941 179 L HN -0.045 nan 8.230 nan 0.000 0.451 180 Y N -1.901 118.313 120.300 -0.143 0.000 2.713 180 Y HA 0.122 4.779 4.550 0.179 0.000 0.269 180 Y C 1.381 177.257 175.900 -0.040 0.000 1.106 180 Y CA -0.489 57.576 58.100 -0.059 0.000 1.174 180 Y CB 0.259 38.737 38.460 0.029 0.000 1.186 180 Y HN 0.006 nan 8.280 nan 0.000 0.555 181 S N -1.100 114.579 115.700 -0.035 0.000 2.815 181 S HA 0.179 4.728 4.470 0.131 0.000 0.254 181 S C 0.254 174.830 174.600 -0.040 0.000 1.197 181 S CA -0.385 57.807 58.200 -0.013 0.000 1.216 181 S CB -1.102 62.077 63.200 -0.034 0.000 0.871 181 S HN 0.141 nan 8.310 nan 0.000 0.473 182 V N 1.421 121.324 119.914 -0.019 0.000 5.580 182 V HA -0.246 3.953 4.120 0.131 0.000 0.301 182 V C 1.008 177.058 176.094 -0.073 0.000 0.703 182 V CA 0.915 63.197 62.300 -0.029 0.000 1.110 182 V CB -1.431 30.395 31.823 0.005 0.000 1.297 182 V HN 0.602 nan 8.190 nan 0.000 0.440 183 K N 1.874 122.198 120.400 -0.127 0.000 2.216 183 K HA 0.287 4.685 4.320 0.131 0.000 0.207 183 K C 0.699 177.244 176.600 -0.093 0.000 1.041 183 K CA 1.188 57.397 56.287 -0.130 0.000 0.966 183 K CB 0.364 32.738 32.500 -0.209 0.000 0.955 183 K HN 0.703 nan 8.250 nan 0.000 0.468 184 T N 1.741 116.236 114.554 -0.099 0.000 2.933 184 T HA 0.239 4.667 4.350 0.131 0.000 0.305 184 T C 0.036 174.716 174.700 -0.032 0.000 1.092 184 T CA -0.718 61.347 62.100 -0.057 0.000 1.008 184 T CB 2.463 71.297 68.868 -0.056 0.000 1.102 184 T HN 0.189 nan 8.240 nan 0.000 0.469 185 E N 0.307 120.505 120.200 -0.002 0.000 2.676 185 E HA 0.059 4.488 4.350 0.131 0.000 0.225 185 E C -0.525 176.099 176.600 0.040 0.000 0.944 185 E CA -0.148 56.268 56.400 0.028 0.000 1.156 185 E CB 0.415 30.131 29.700 0.026 0.000 1.117 185 E HN 0.443 nan 8.360 nan 0.000 0.523 186 E N 1.890 122.103 120.200 0.022 0.000 2.081 186 E HA 0.135 4.563 4.350 0.131 0.000 0.270 186 E C -0.070 176.546 176.600 0.026 0.000 1.180 186 E CA -0.167 56.244 56.400 0.018 0.000 0.926 186 E CB 1.380 31.080 29.700 0.000 0.000 1.035 186 E HN -0.027 nan 8.360 nan 0.000 0.418 187 V N 3.338 123.278 119.914 0.043 0.000 2.052 187 V HA -0.020 4.179 4.120 0.131 0.000 0.281 187 V C 0.852 176.930 176.094 -0.027 0.000 1.668 187 V CA -0.365 61.956 62.300 0.035 0.000 1.621 187 V CB -1.031 30.857 31.823 0.108 0.000 1.488 187 V HN 0.457 nan 8.190 nan 0.000 0.513 188 S N 1.751 117.429 115.700 -0.035 0.000 2.579 188 S HA 0.412 4.961 4.470 0.131 0.000 0.275 188 S C 1.533 176.087 174.600 -0.077 0.000 1.345 188 S CA 0.066 58.239 58.200 -0.046 0.000 1.031 188 S CB 1.636 64.814 63.200 -0.038 0.000 0.892 188 S HN 0.710 nan 8.310 nan 0.000 0.529 189 A N 1.475 124.253 122.820 -0.070 0.000 2.070 189 A HA -0.083 4.315 4.320 0.131 0.000 0.220 189 A C 2.050 179.582 177.584 -0.087 0.000 1.159 189 A CA 1.403 53.389 52.037 -0.085 0.000 0.656 189 A CB -0.759 18.204 19.000 -0.062 0.000 0.800 189 A HN 0.954 nan 8.150 nan 0.000 0.453 190 E N -0.541 119.618 120.200 -0.069 0.000 2.158 190 E HA -0.031 4.398 4.350 0.131 0.000 0.191 190 E C 1.896 178.451 176.600 -0.075 0.000 0.982 190 E CA 0.465 56.827 56.400 -0.064 0.000 0.823 190 E CB -0.162 29.509 29.700 -0.047 0.000 0.766 190 E HN 0.609 nan 8.360 nan 0.000 0.468 191 L N 0.592 121.766 121.223 -0.082 0.000 2.044 191 L HA -0.135 4.284 4.340 0.131 0.000 0.205 191 L C 2.240 179.035 176.870 -0.127 0.000 1.075 191 L CA 0.915 55.704 54.840 -0.084 0.000 0.747 191 L CB -0.058 41.960 42.059 -0.068 0.000 0.903 191 L HN 0.180 nan 8.230 nan 0.000 0.435 192 L N -0.079 121.029 121.223 -0.191 0.000 2.191 192 L HA -0.148 4.271 4.340 0.131 0.000 0.212 192 L C 2.735 179.502 176.870 -0.173 0.000 1.103 192 L CA 1.297 55.977 54.840 -0.267 0.000 0.769 192 L CB -0.674 41.171 42.059 -0.356 0.000 0.908 192 L HN 0.249 nan 8.230 nan 0.000 0.438 193 A N -1.084 121.661 122.820 -0.125 0.000 1.978 193 A HA -0.277 4.121 4.320 0.131 0.000 0.220 193 A C 2.213 179.749 177.584 -0.081 0.000 1.170 193 A CA 1.531 53.513 52.037 -0.092 0.000 0.636 193 A CB -0.426 18.529 19.000 -0.074 0.000 0.810 193 A HN 0.375 nan 8.150 nan 0.000 0.448 194 Q N -0.466 119.284 119.800 -0.083 0.000 2.437 194 Q HA 0.078 4.497 4.340 0.131 0.000 0.210 194 Q C 1.753 177.726 176.000 -0.045 0.000 0.972 194 Q CA 0.551 56.312 55.803 -0.070 0.000 0.903 194 Q CB -0.517 28.181 28.738 -0.066 0.000 0.967 194 Q HN 0.755 nan 8.270 nan 0.000 0.486 195 L N -1.219 119.972 121.223 -0.053 0.000 1.994 195 L HA -0.224 4.194 4.340 0.131 0.000 0.208 195 L C 2.350 179.223 176.870 0.005 0.000 1.071 195 L CA 1.502 56.330 54.840 -0.020 0.000 0.745 195 L CB -0.736 41.290 42.059 -0.056 0.000 0.892 195 L HN 0.189 nan 8.230 nan 0.000 0.431 196 S N -0.463 115.232 115.700 -0.009 0.000 2.353 196 S HA -0.100 4.448 4.470 0.131 0.000 0.222 196 S C -0.299 174.324 174.600 0.038 0.000 1.035 196 S CA 1.622 59.832 58.200 0.016 0.000 1.025 196 S CB -0.862 62.340 63.200 0.004 0.000 0.902 196 S HN 0.151 nan 8.310 nan 0.000 0.440 197 P HA -0.062 nan 4.420 nan 0.000 0.214 197 P C 1.487 178.812 177.300 0.042 0.000 1.163 197 P CA 1.015 64.116 63.100 0.002 0.000 0.883 197 P CB -0.128 31.536 31.700 -0.060 0.000 0.788 198 L N -1.108 120.128 121.223 0.023 0.000 2.042 198 L HA -0.234 4.185 4.340 0.131 0.000 0.210 198 L C 2.467 179.388 176.870 0.085 0.000 1.076 198 L CA 1.665 56.533 54.840 0.048 0.000 0.749 198 L CB -1.166 40.917 42.059 0.041 0.000 0.893 198 L HN -0.036 nan 8.230 nan 0.000 0.432 199 A N -0.652 122.221 122.820 0.088 0.000 1.883 199 A HA -0.317 4.082 4.320 0.131 0.000 0.217 199 A C 2.089 179.735 177.584 0.104 0.000 1.186 199 A CA 2.079 54.171 52.037 0.093 0.000 0.624 199 A CB -0.916 18.133 19.000 0.082 0.000 0.822 199 A HN 0.568 nan 8.150 nan 0.000 0.444 200 H N -0.366 118.724 119.070 0.033 0.000 2.293 200 H HA -0.084 4.550 4.556 0.130 0.000 0.300 200 H C 1.894 177.246 175.328 0.039 0.000 1.082 200 H CA 2.048 58.117 56.048 0.034 0.000 1.308 200 H CB -0.196 29.585 29.762 0.032 0.000 1.375 200 H HN 0.431 nan 8.280 nan 0.000 0.495 201 I N 0.361 121.104 120.570 0.289 0.000 2.118 201 I HA -0.335 3.913 4.170 0.131 0.000 0.241 201 I C 2.339 178.523 176.117 0.112 0.000 1.070 201 I CA 1.440 62.866 61.300 0.209 0.000 1.327 201 I CB -0.387 37.701 38.000 0.146 0.000 1.034 201 I HN 0.328 nan 8.210 nan 0.000 0.405 202 L N 0.205 121.479 121.223 0.085 0.000 2.079 202 L HA -0.243 4.175 4.340 0.131 0.000 0.210 202 L C 2.739 179.626 176.870 0.027 0.000 1.081 202 L CA 1.215 56.088 54.840 0.054 0.000 0.752 202 L CB -0.766 41.330 42.059 0.060 0.000 0.896 202 L HN 0.446 nan 8.230 nan 0.000 0.433 203 Q N 1.310 121.112 119.800 0.004 0.000 2.050 203 Q HA -0.247 4.172 4.340 0.131 0.000 0.202 203 Q C 1.926 177.895 176.000 -0.051 0.000 0.980 203 Q CA 2.328 58.108 55.803 -0.038 0.000 0.840 203 Q CB -0.024 28.659 28.738 -0.091 0.000 0.898 203 Q HN 0.789 nan 8.270 nan 0.000 0.424 204 E N -0.313 119.851 120.200 -0.060 0.000 2.112 204 E HA -0.094 4.334 4.350 0.131 0.000 0.190 204 E C 1.124 177.728 176.600 0.006 0.000 0.979 204 E CA 0.583 56.964 56.400 -0.032 0.000 0.814 204 E CB -0.099 29.596 29.700 -0.008 0.000 0.762 204 E HN 0.044 nan 8.360 nan 0.000 0.460 205 K N 1.362 121.777 120.400 0.024 0.000 2.551 205 K HA 0.116 4.514 4.320 0.131 0.000 0.204 205 K C 1.500 178.108 176.600 0.013 0.000 1.033 205 K CA 0.526 56.828 56.287 0.025 0.000 1.187 205 K CB 0.348 32.871 32.500 0.039 0.000 0.900 205 K HN 0.338 nan 8.250 nan 0.000 0.499 206 G N 2.138 110.942 108.800 0.006 0.000 2.732 206 G HA2 -0.360 3.679 3.960 0.131 0.000 0.222 206 G HA3 -0.360 3.679 3.960 0.131 0.000 0.222 206 G C 1.168 176.069 174.900 0.001 0.000 1.203 206 G CA 1.432 46.534 45.100 0.003 0.000 0.780 206 G HN 0.397 nan 8.290 nan 0.000 0.621 207 D N 0.554 120.954 120.400 0.000 0.000 2.378 207 D HA 0.092 4.811 4.640 0.131 0.000 0.227 207 D C 0.949 177.246 176.300 -0.005 0.000 1.012 207 D CA 0.061 54.060 54.000 -0.002 0.000 0.905 207 D CB 0.047 40.847 40.800 -0.001 0.000 0.895 207 D HN 0.480 nan 8.370 nan 0.000 0.532 208 E N 0.362 120.560 120.200 -0.004 0.000 2.319 208 E HA 0.058 4.487 4.350 0.131 0.000 0.268 208 E C 0.011 176.599 176.600 -0.019 0.000 1.050 208 E CA -0.666 55.730 56.400 -0.007 0.000 0.878 208 E CB 0.740 30.441 29.700 0.003 0.000 1.066 208 E HN 0.163 nan 8.360 nan 0.000 0.406 209 N N 2.422 121.107 118.700 -0.025 0.000 2.458 209 N HA -0.089 4.729 4.740 0.131 0.000 0.258 209 N C 0.846 176.328 175.510 -0.047 0.000 1.219 209 N CA -0.080 52.944 53.050 -0.044 0.000 0.902 209 N CB 0.705 39.168 38.487 -0.040 0.000 1.076 209 N HN 0.467 nan 8.380 nan 0.000 0.455 210 I N 5.230 125.748 120.570 -0.087 0.000 2.335 210 I HA -0.256 3.992 4.170 0.131 0.000 0.251 210 I C 1.821 177.928 176.117 -0.015 0.000 1.129 210 I CA 1.166 62.418 61.300 -0.081 0.000 1.402 210 I CB -0.032 37.833 38.000 -0.226 0.000 1.069 210 I HN 0.615 nan 8.210 nan 0.000 0.424 211 I N 0.433 120.990 120.570 -0.022 0.000 2.286 211 I HA -0.194 4.055 4.170 0.131 0.000 0.245 211 I C 2.134 178.259 176.117 0.015 0.000 1.104 211 I CA 1.072 62.378 61.300 0.009 0.000 1.397 211 I CB -1.949 36.041 38.000 -0.016 0.000 1.072 211 I HN 0.271 nan 8.210 nan 0.000 0.417 212 N N 1.227 119.929 118.700 0.003 0.000 2.058 212 N HA -0.131 4.687 4.740 0.131 0.000 0.191 212 N C 2.034 177.558 175.510 0.024 0.000 1.037 212 N CA 1.161 54.217 53.050 0.010 0.000 0.848 212 N CB -0.764 37.725 38.487 0.003 0.000 1.021 212 N HN 0.125 nan 8.380 nan 0.000 0.422 213 V N 0.393 120.322 119.914 0.024 0.000 2.469 213 V HA -0.278 3.921 4.120 0.131 0.000 0.251 213 V C 2.424 178.550 176.094 0.055 0.000 1.064 213 V CA 1.199 63.523 62.300 0.040 0.000 1.066 213 V CB -0.748 31.096 31.823 0.036 0.000 0.667 213 V HN 0.403 nan 8.190 nan 0.000 0.461 214 C N -0.421 118.912 119.300 0.055 0.000 2.446 214 C HA -0.102 4.437 4.460 0.131 0.000 0.277 214 C C 2.787 177.814 174.990 0.063 0.000 1.275 214 C CA 0.754 59.812 59.018 0.067 0.000 1.727 214 C CB -0.845 26.944 27.740 0.082 0.000 2.010 214 C HN 0.532 nan 8.230 nan 0.000 0.486 215 K N 0.386 120.817 120.400 0.051 0.000 2.057 215 K HA -0.149 4.249 4.320 0.131 0.000 0.206 215 K C 2.133 178.765 176.600 0.053 0.000 1.050 215 K CA 1.243 57.558 56.287 0.046 0.000 0.935 215 K CB -0.372 32.148 32.500 0.033 0.000 0.715 215 K HN 0.623 nan 8.250 nan 0.000 0.439 216 Q N 0.577 120.408 119.800 0.052 0.000 2.077 216 Q HA -0.162 4.257 4.340 0.131 0.000 0.206 216 Q C 2.217 178.270 176.000 0.088 0.000 0.989 216 Q CA 1.595 57.432 55.803 0.056 0.000 0.853 216 Q CB -0.278 28.490 28.738 0.051 0.000 0.907 216 Q HN 0.096 nan 8.270 nan 0.000 0.418 217 V N 1.484 121.467 119.914 0.114 0.000 2.358 217 V HA -0.242 3.956 4.120 0.131 0.000 0.246 217 V C 1.718 177.935 176.094 0.205 0.000 1.047 217 V CA 1.832 64.247 62.300 0.191 0.000 1.035 217 V CB -0.548 31.357 31.823 0.136 0.000 0.658 217 V HN 0.322 nan 8.190 nan 0.000 0.452 218 D N 0.205 120.678 120.400 0.121 0.000 2.104 218 D HA -0.162 4.557 4.640 0.131 0.000 0.194 218 D C 2.103 178.467 176.300 0.106 0.000 0.994 218 D CA 1.595 55.657 54.000 0.102 0.000 0.830 218 D CB -0.135 40.705 40.800 0.066 0.000 0.959 218 D HN 0.398 nan 8.370 nan 0.000 0.452 219 I N 1.304 121.921 120.570 0.079 0.000 2.113 219 I HA -0.283 3.966 4.170 0.131 0.000 0.238 219 I C 2.642 178.780 176.117 0.035 0.000 1.070 219 I CA 1.121 62.450 61.300 0.048 0.000 1.332 219 I CB -0.406 37.612 38.000 0.030 0.000 1.044 219 I HN -0.080 nan 8.210 nan 0.000 0.402 220 A N 0.351 123.189 122.820 0.030 0.000 1.915 220 A HA -0.270 4.128 4.320 0.131 0.000 0.220 220 A C 1.925 179.379 177.584 -0.217 0.000 1.198 220 A CA 2.066 54.044 52.037 -0.099 0.000 0.647 220 A CB -1.115 17.819 19.000 -0.109 0.000 0.825 220 A HN 0.560 nan 8.150 nan 0.000 0.456 221 Y N -1.158 119.145 120.300 0.004 0.000 2.458 221 Y HA 0.292 4.922 4.550 0.132 0.000 0.256 221 Y C -0.133 175.769 175.900 0.002 0.000 1.159 221 Y CA -0.225 57.876 58.100 0.002 0.000 1.261 221 Y CB -0.139 38.322 38.460 0.002 0.000 1.119 221 Y HN 0.411 nan 8.280 nan 0.000 0.524 222 D N 0.952 121.417 120.400 0.109 0.000 2.956 222 D HA -0.168 4.551 4.640 0.131 0.000 0.240 222 D C -1.184 175.162 176.300 0.076 0.000 1.141 222 D CA 0.548 54.590 54.000 0.069 0.000 0.820 222 D CB -1.000 39.824 40.800 0.040 0.000 0.988 222 D HN 0.231 nan 8.370 nan 0.000 0.417 223 L N 0.510 121.781 121.223 0.079 0.000 2.319 223 L HA 0.481 4.899 4.340 0.131 0.000 0.267 223 L C 0.949 177.845 176.870 0.043 0.000 1.011 223 L CA -1.200 53.675 54.840 0.057 0.000 0.818 223 L CB 1.216 43.310 42.059 0.058 0.000 1.316 223 L HN 0.116 nan 8.230 nan 0.000 0.432 224 E N 1.574 121.792 120.200 0.031 0.000 2.392 224 E HA 0.157 4.585 4.350 0.131 0.000 0.264 224 E C -0.741 175.876 176.600 0.029 0.000 1.024 224 E CA -0.826 55.590 56.400 0.026 0.000 0.903 224 E CB 0.775 30.486 29.700 0.019 0.000 0.963 224 E HN 0.273 nan 8.360 nan 0.000 0.432 225 L N 3.108 124.347 121.223 0.028 0.000 2.700 225 L HA -0.040 4.379 4.340 0.131 0.000 0.276 225 L C 1.452 178.341 176.870 0.032 0.000 1.200 225 L CA 2.200 57.058 54.840 0.030 0.000 0.951 225 L CB -0.683 41.392 42.059 0.026 0.000 1.226 225 L HN 1.138 nan 8.230 nan 0.000 0.489 226 G N 3.103 111.926 108.800 0.038 0.000 2.231 226 G HA2 -0.296 3.742 3.960 0.131 0.000 0.206 226 G HA3 -0.296 3.742 3.960 0.131 0.000 0.206 226 G C 1.217 176.139 174.900 0.038 0.000 0.996 226 G CA 0.358 45.484 45.100 0.043 0.000 0.645 226 G HN 0.568 nan 8.290 nan 0.000 0.498 227 K N 1.452 121.870 120.400 0.030 0.000 2.020 227 K HA -0.077 4.321 4.320 0.131 0.000 0.212 227 K C 2.660 179.270 176.600 0.017 0.000 1.050 227 K CA 3.001 59.299 56.287 0.018 0.000 0.929 227 K CB -0.905 31.604 32.500 0.015 0.000 0.714 227 K HN 0.526 nan 8.250 nan 0.000 0.443 228 T N 1.431 116.001 114.554 0.027 0.000 2.788 228 T HA -0.122 4.307 4.350 0.131 0.000 0.268 228 T C 1.718 176.452 174.700 0.056 0.000 1.044 228 T CA 1.099 63.217 62.100 0.030 0.000 1.139 228 T CB -0.379 68.511 68.868 0.036 0.000 0.867 228 T HN 0.135 nan 8.240 nan 0.000 0.454 229 L N 1.374 122.643 121.223 0.077 0.000 2.083 229 L HA -0.081 4.337 4.340 0.131 0.000 0.209 229 L C 2.307 179.222 176.870 0.075 0.000 1.083 229 L CA 1.661 56.573 54.840 0.120 0.000 0.752 229 L CB -1.081 41.062 42.059 0.140 0.000 0.899 229 L HN 0.266 nan 8.230 nan 0.000 0.433 230 S N -0.095 115.623 115.700 0.030 0.000 2.383 230 S HA -0.161 4.388 4.470 0.131 0.000 0.227 230 S C 1.646 176.217 174.600 -0.048 0.000 1.026 230 S CA 1.188 59.370 58.200 -0.030 0.000 0.981 230 S CB -0.063 63.122 63.200 -0.025 0.000 0.818 230 S HN 0.512 nan 8.310 nan 0.000 0.472 231 E N 0.916 121.108 120.200 -0.015 0.000 2.028 231 E HA -0.076 4.353 4.350 0.131 0.000 0.191 231 E C 2.024 178.627 176.600 0.005 0.000 0.988 231 E CA 1.077 57.471 56.400 -0.011 0.000 0.799 231 E CB -0.297 29.399 29.700 -0.006 0.000 0.755 231 E HN 0.448 nan 8.360 nan 0.000 0.447 232 I N 0.925 121.518 120.570 0.039 0.000 2.264 232 I HA -0.282 3.966 4.170 0.131 0.000 0.248 232 I C 2.754 178.868 176.117 -0.004 0.000 1.111 232 I CA 0.979 62.332 61.300 0.088 0.000 1.382 232 I CB -0.266 37.849 38.000 0.191 0.000 1.060 232 I HN 0.055 nan 8.210 nan 0.000 0.418 233 R N 1.179 121.597 120.500 -0.136 0.000 2.091 233 R HA -0.197 4.221 4.340 0.131 0.000 0.238 233 R C 2.335 178.425 176.300 -0.349 0.000 1.136 233 R CA 1.670 57.508 56.100 -0.438 0.000 0.959 233 R CB -0.193 29.754 30.300 -0.588 0.000 0.856 233 R HN 0.374 nan 8.270 nan 0.000 0.437 234 A N 0.721 123.428 122.820 -0.188 0.000 1.872 234 A HA -0.083 4.316 4.320 0.131 0.000 0.214 234 A C 2.118 179.712 177.584 0.016 0.000 1.187 234 A CA 0.976 52.947 52.037 -0.109 0.000 0.614 234 A CB -0.404 18.563 19.000 -0.054 0.000 0.826 234 A HN 0.305 nan 8.150 nan 0.000 0.442 235 L N -0.537 120.744 121.223 0.097 0.000 2.201 235 L HA -0.114 4.305 4.340 0.131 0.000 0.212 235 L C 2.654 179.659 176.870 0.226 0.000 1.105 235 L CA 1.654 56.665 54.840 0.284 0.000 0.775 235 L CB -0.577 41.636 42.059 0.256 0.000 0.913 235 L HN 0.317 nan 8.230 nan 0.000 0.440 236 T N -0.471 114.149 114.554 0.111 0.000 2.732 236 T HA -0.087 4.341 4.350 0.131 0.000 0.261 236 T C 2.042 176.772 174.700 0.049 0.000 1.040 236 T CA 1.185 63.365 62.100 0.135 0.000 1.145 236 T CB -0.265 68.671 68.868 0.114 0.000 0.866 236 T HN 0.395 nan 8.240 nan 0.000 0.427 237 A N 2.036 124.771 122.820 -0.141 0.000 2.076 237 A HA -0.126 4.272 4.320 0.131 0.000 0.220 237 A C 2.061 179.648 177.584 0.007 0.000 1.160 237 A CA 1.325 53.203 52.037 -0.266 0.000 0.653 237 A CB -0.535 18.110 19.000 -0.592 0.000 0.801 237 A HN 0.500 nan 8.150 nan 0.000 0.455 238 N N -1.571 117.108 118.700 -0.035 0.000 2.353 238 N HA 0.141 4.959 4.740 0.131 0.000 0.185 238 N C 1.088 176.368 175.510 -0.383 0.000 1.098 238 N CA 0.793 53.745 53.050 -0.164 0.000 0.872 238 N CB 0.472 38.864 38.487 -0.157 0.000 0.970 238 N HN 0.614 nan 8.380 nan 0.000 0.467 239 G N 0.900 109.612 108.800 -0.148 0.000 2.176 239 G HA2 -0.263 3.776 3.960 0.131 0.000 0.232 239 G HA3 -0.263 3.776 3.960 0.131 0.000 0.232 239 G C 0.583 175.596 174.900 0.187 0.000 0.986 239 G CA -0.149 44.971 45.100 0.033 0.000 0.643 239 G HN 0.353 nan 8.290 nan 0.000 0.522 240 F N 0.406 120.563 119.950 0.346 0.000 2.456 240 F HA 0.412 5.024 4.527 0.141 0.000 0.298 240 F C 1.511 177.557 175.800 0.411 0.000 1.104 240 F CA 0.506 58.674 58.000 0.280 0.000 1.435 240 F CB 0.228 39.258 39.000 0.052 0.000 1.078 240 F HN 0.123 nan 8.300 nan 0.000 0.546 241 I N 0.451 121.304 120.570 0.472 0.000 2.436 241 I HA 0.279 4.527 4.170 0.131 0.000 0.289 241 I C -0.594 175.724 176.117 0.335 0.000 1.010 241 I CA -0.764 60.774 61.300 0.398 0.000 1.098 241 I CB 1.960 40.161 38.000 0.335 0.000 1.266 241 I HN -0.179 nan 8.210 nan 0.000 0.434 242 K N 6.217 126.762 120.400 0.241 0.000 2.207 242 K HA 0.703 5.101 4.320 0.131 0.000 0.255 242 K C -1.026 175.769 176.600 0.327 0.000 0.941 242 K CA -0.530 55.858 56.287 0.167 0.000 0.825 242 K CB 2.306 34.727 32.500 -0.131 0.000 1.119 242 K HN 0.475 nan 8.250 nan 0.000 0.430 243 F N -1.159 118.872 119.950 0.135 0.000 2.790 243 F HA 0.466 5.070 4.527 0.127 0.000 0.337 243 F C -0.479 175.401 175.800 0.135 0.000 1.163 243 F CA -1.346 56.723 58.000 0.115 0.000 0.997 243 F CB 0.830 39.867 39.000 0.061 0.000 1.437 243 F HN 0.235 nan 8.300 nan 0.000 0.512 244 N N 2.397 121.145 118.700 0.081 0.000 2.466 244 N HA 0.118 4.937 4.740 0.131 0.000 0.263 244 N C 1.098 176.184 175.510 -0.705 0.000 1.178 244 N CA -0.113 52.793 53.050 -0.241 0.000 0.983 244 N CB 0.016 38.525 38.487 0.036 0.000 1.331 244 N HN 0.804 nan 8.380 nan 0.000 0.500 245 I N 0.079 119.874 120.570 -1.291 0.000 2.530 245 I HA -0.200 4.048 4.170 0.131 0.000 0.257 245 I C 0.460 176.063 176.117 -0.857 0.000 1.179 245 I CA 1.170 61.740 61.300 -1.217 0.000 1.440 245 I CB -0.462 36.823 38.000 -1.191 0.000 1.087 245 I HN 0.273 nan 8.210 nan 0.000 0.440 246 Y N 1.602 121.511 120.300 -0.652 0.000 2.529 246 Y HA 0.266 4.896 4.550 0.133 0.000 0.290 246 Y C 1.094 176.858 175.900 -0.227 0.000 1.177 246 Y CA 0.093 57.938 58.100 -0.426 0.000 1.305 246 Y CB 0.117 38.276 38.460 -0.501 0.000 1.047 246 Y HN 0.169 nan 8.280 nan 0.000 0.522 247 K N 0.086 120.440 120.400 -0.076 0.000 2.426 247 K HA 0.339 4.737 4.320 0.131 0.000 0.251 247 K C -0.267 176.385 176.600 0.087 0.000 0.941 247 K CA -0.701 55.592 56.287 0.010 0.000 0.808 247 K CB 1.705 34.213 32.500 0.014 0.000 1.265 247 K HN -0.107 nan 8.250 nan 0.000 0.432 248 S N 2.477 118.213 115.700 0.060 0.000 2.563 248 S HA -0.045 4.503 4.470 0.131 0.000 0.284 248 S C 1.075 175.728 174.600 0.088 0.000 1.331 248 S CA -0.107 58.139 58.200 0.076 0.000 1.047 248 S CB 0.154 63.349 63.200 -0.009 0.000 0.859 248 S HN 0.582 nan 8.310 nan 0.000 0.514 249 F N 4.365 124.254 119.950 -0.102 0.000 2.126 249 F HA -0.047 4.559 4.527 0.131 0.000 0.299 249 F C 2.321 177.923 175.800 -0.329 0.000 1.096 249 F CA 1.785 59.572 58.000 -0.355 0.000 1.255 249 F CB -0.139 38.472 39.000 -0.648 0.000 0.997 249 F HN 0.667 nan 8.300 nan 0.000 0.479 250 R N -0.314 120.104 120.500 -0.137 0.000 2.193 250 R HA -0.053 4.365 4.340 0.131 0.000 0.229 250 R C 1.925 178.139 176.300 -0.143 0.000 1.110 250 R CA 0.937 56.939 56.100 -0.163 0.000 0.988 250 R CB -0.426 29.753 30.300 -0.201 0.000 0.871 250 R HN 0.341 nan 8.270 nan 0.000 0.458 251 A N -0.048 122.700 122.820 -0.120 0.000 2.308 251 A HA 0.105 4.503 4.320 0.131 0.000 0.217 251 A C 0.118 177.645 177.584 -0.095 0.000 1.216 251 A CA -0.295 51.691 52.037 -0.086 0.000 0.864 251 A CB -0.026 18.944 19.000 -0.050 0.000 0.902 251 A HN 0.193 nan 8.150 nan 0.000 0.499 252 N N 1.024 119.623 118.700 -0.168 0.000 2.518 252 N HA 0.136 4.955 4.740 0.131 0.000 0.266 252 N C -0.361 175.056 175.510 -0.154 0.000 1.196 252 N CA 0.301 53.249 53.050 -0.170 0.000 0.947 252 N CB 0.686 38.975 38.487 -0.330 0.000 1.098 252 N HN 0.319 nan 8.380 nan 0.000 0.450 253 K N 0.716 121.066 120.400 -0.083 0.000 2.090 253 K HA 0.242 4.641 4.320 0.131 0.000 0.249 253 K C 0.834 177.398 176.600 -0.061 0.000 0.995 253 K CA -0.823 55.429 56.287 -0.059 0.000 0.914 253 K CB 0.997 33.483 32.500 -0.023 0.000 1.057 253 K HN 0.569 nan 8.250 nan 0.000 0.462 254 C N 1.014 120.291 119.300 -0.039 0.000 2.422 254 C HA -0.119 4.419 4.460 0.131 0.000 0.279 254 C C 2.399 177.391 174.990 0.005 0.000 1.305 254 C CA 1.200 60.205 59.018 -0.020 0.000 1.757 254 C CB -1.045 26.695 27.740 0.000 0.000 1.962 254 C HN 0.903 nan 8.230 nan 0.000 0.499 255 A N 0.339 123.164 122.820 0.008 0.000 2.172 255 A HA -0.130 4.268 4.320 0.131 0.000 0.216 255 A C 1.588 179.198 177.584 0.043 0.000 1.154 255 A CA 1.559 53.610 52.037 0.023 0.000 0.701 255 A CB -0.385 18.624 19.000 0.016 0.000 0.789 255 A HN 0.550 nan 8.150 nan 0.000 0.465 256 D N -0.655 119.771 120.400 0.043 0.000 2.277 256 D HA 0.092 4.810 4.640 0.131 0.000 0.208 256 D C 0.160 176.536 176.300 0.127 0.000 0.962 256 D CA 0.430 54.484 54.000 0.090 0.000 0.865 256 D CB -0.034 40.814 40.800 0.079 0.000 0.939 256 D HN 0.287 nan 8.370 nan 0.000 0.510 257 L N -0.004 121.273 121.223 0.092 0.000 2.375 257 L HA 0.238 4.656 4.340 0.131 0.000 0.271 257 L C -0.013 176.944 176.870 0.144 0.000 1.107 257 L CA -0.300 54.624 54.840 0.140 0.000 0.806 257 L CB 1.693 43.814 42.059 0.104 0.000 1.146 257 L HN -0.067 nan 8.230 nan 0.000 0.447 258 C N 4.884 124.297 119.300 0.187 0.000 2.397 258 C HA 0.680 5.218 4.460 0.131 0.000 0.325 258 C C -0.500 174.681 174.990 0.319 0.000 1.201 258 C CA -0.695 58.446 59.018 0.205 0.000 1.377 258 C CB -0.307 27.534 27.740 0.169 0.000 2.038 258 C HN 0.563 nan 8.230 nan 0.000 0.457 259 I N 5.357 126.086 120.570 0.265 0.000 2.577 259 I HA 0.521 4.770 4.170 0.131 0.000 0.305 259 I C 0.797 177.027 176.117 0.188 0.000 0.986 259 I CA 0.086 61.542 61.300 0.259 0.000 1.189 259 I CB 1.810 39.907 38.000 0.161 0.000 1.355 259 I HN 0.830 nan 8.210 nan 0.000 0.476 260 S N 3.834 119.588 115.700 0.091 0.000 2.758 260 S HA 0.356 4.905 4.470 0.131 0.000 0.292 260 S C 0.382 174.961 174.600 -0.036 0.000 1.131 260 S CA -0.597 57.553 58.200 -0.084 0.000 0.997 260 S CB 1.690 64.706 63.200 -0.307 0.000 1.111 260 S HN 0.642 nan 8.310 nan 0.000 0.552 261 Q N 0.443 120.218 119.800 -0.042 0.000 2.220 261 Q HA 0.197 4.615 4.340 0.131 0.000 0.205 261 Q C 0.203 176.168 176.000 -0.059 0.000 0.865 261 Q CA -0.397 55.388 55.803 -0.031 0.000 0.960 261 Q CB -0.833 27.905 28.738 -0.000 0.000 1.097 261 Q HN 0.504 nan 8.270 nan 0.000 0.493 262 V N 1.513 121.357 119.914 -0.117 0.000 2.644 262 V HA 0.144 4.343 4.120 0.131 0.000 0.305 262 V C -0.158 175.822 176.094 -0.191 0.000 1.053 262 V CA 0.192 62.383 62.300 -0.181 0.000 1.186 262 V CB 0.854 32.425 31.823 -0.420 0.000 0.895 262 V HN 0.300 nan 8.190 nan 0.000 0.490 263 V N 5.465 125.305 119.914 -0.123 0.000 3.046 263 V HA 0.490 4.688 4.120 0.131 0.000 0.316 263 V C 1.013 177.053 176.094 -0.091 0.000 1.104 263 V CA -0.390 61.845 62.300 -0.110 0.000 1.006 263 V CB 2.032 33.820 31.823 -0.059 0.000 1.058 263 V HN 0.942 nan 8.190 nan 0.000 0.440 264 N N 2.456 121.106 118.700 -0.084 0.000 2.661 264 N HA -0.126 4.693 4.740 0.131 0.000 0.196 264 N C 0.713 176.218 175.510 -0.008 0.000 1.129 264 N CA 1.485 54.505 53.050 -0.051 0.000 0.938 264 N CB -0.522 37.939 38.487 -0.045 0.000 0.966 264 N HN 0.768 nan 8.380 nan 0.000 0.450 265 M N 0.600 120.201 119.600 0.002 0.000 3.759 265 M HA 0.077 4.635 4.480 0.131 0.000 0.190 265 M C -0.549 175.787 176.300 0.060 0.000 1.478 265 M CA 0.371 55.688 55.300 0.028 0.000 1.691 265 M CB -0.662 31.956 32.600 0.029 0.000 1.113 265 M HN 0.047 nan 8.290 nan 0.000 0.542 266 E N -0.000 120.240 120.200 0.067 0.000 3.167 266 E HA 0.488 4.916 4.350 0.131 0.000 0.212 266 E C -1.184 175.472 176.600 0.093 0.000 1.143 266 E CA -0.349 56.118 56.400 0.111 0.000 1.002 266 E CB 0.369 30.156 29.700 0.146 0.000 1.315 266 E HN 0.644 nan 8.360 nan 0.000 0.422 267 E N 0.000 120.246 120.200 0.076 0.000 2.725 267 E HA 0.000 4.428 4.350 0.131 0.000 0.291 267 E CA 0.000 56.436 56.400 0.060 0.000 0.976 267 E CB 0.000 29.725 29.700 0.042 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440