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 1ald_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYQYPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKFSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGITFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFVSN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.420 177.300 0.200 0.000 1.155 1 P CA 0.000 63.161 63.100 0.101 0.000 0.800 1 P CB 0.000 31.766 31.700 0.110 0.000 0.726 2 Y N 0.340 120.675 120.300 0.058 0.000 2.524 2 Y HA 0.555 5.105 4.550 0.000 0.000 0.347 2 Y C -0.526 175.450 175.900 0.126 0.000 1.005 2 Y CA -1.140 57.021 58.100 0.102 0.000 1.025 2 Y CB 2.519 41.078 38.460 0.166 0.000 1.275 2 Y HN 0.460 nan 8.280 nan 0.000 0.460 3 Q N 3.439 123.296 119.800 0.094 0.000 2.349 3 Q HA 0.396 4.736 4.340 0.000 0.000 0.254 3 Q C -2.314 173.657 176.000 -0.050 0.000 0.980 3 Q CA 0.031 55.816 55.803 -0.030 0.000 0.924 3 Q CB 0.264 28.969 28.738 -0.054 0.000 1.209 3 Q HN 0.464 nan 8.270 nan 0.000 0.445 4 Y N 4.886 125.020 120.300 -0.276 0.000 2.609 4 Y HA 0.349 4.899 4.550 0.000 0.000 0.350 4 Y C -2.078 173.707 175.900 -0.192 0.000 1.050 4 Y CA -2.942 55.023 58.100 -0.225 0.000 1.290 4 Y CB 0.759 39.111 38.460 -0.180 0.000 1.094 4 Y HN 0.682 nan 8.280 nan 0.000 0.583 5 P HA 0.135 nan 4.420 nan 0.000 0.264 5 P C 0.576 177.854 177.300 -0.036 0.000 1.183 5 P CA 0.230 63.296 63.100 -0.056 0.000 0.763 5 P CB 1.316 32.974 31.700 -0.069 0.000 0.807 6 A N 3.818 126.610 122.820 -0.045 0.000 1.898 6 A HA 0.090 4.410 4.320 0.000 0.000 0.214 6 A C 0.867 178.433 177.584 -0.029 0.000 1.183 6 A CA 1.004 53.032 52.037 -0.015 0.000 0.622 6 A CB -0.391 18.621 19.000 0.020 0.000 0.824 6 A HN 0.530 nan 8.150 nan 0.000 0.444 7 L N -0.411 120.774 121.223 -0.063 0.000 2.354 7 L HA 0.439 4.779 4.340 0.000 0.000 0.264 7 L C 0.262 177.062 176.870 -0.117 0.000 1.008 7 L CA -0.777 54.004 54.840 -0.098 0.000 0.819 7 L CB 2.265 44.225 42.059 -0.165 0.000 1.339 7 L HN 0.250 nan 8.230 nan 0.000 0.420 8 T N -2.715 111.776 114.554 -0.105 0.000 2.874 8 T HA 0.344 4.694 4.350 0.000 0.000 0.281 8 T C -1.980 172.646 174.700 -0.123 0.000 0.994 8 T CA -1.819 60.224 62.100 -0.096 0.000 1.015 8 T CB 1.422 70.250 68.868 -0.067 0.000 1.028 8 T HN 0.352 nan 8.240 nan 0.000 0.523 9 P HA -0.080 nan 4.420 nan 0.000 0.218 9 P C 1.093 178.339 177.300 -0.089 0.000 1.148 9 P CA 1.105 64.144 63.100 -0.102 0.000 0.822 9 P CB 0.085 31.746 31.700 -0.065 0.000 0.784 10 E N 0.037 120.197 120.200 -0.067 0.000 2.031 10 E HA -0.182 4.168 4.350 0.000 0.000 0.193 10 E C 2.269 178.839 176.600 -0.050 0.000 0.994 10 E CA 1.294 57.667 56.400 -0.046 0.000 0.800 10 E CB -0.914 28.765 29.700 -0.035 0.000 0.752 10 E HN 0.386 nan 8.360 nan 0.000 0.447 11 Q N 0.262 120.021 119.800 -0.069 0.000 2.224 11 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 11 Q C 1.973 177.914 176.000 -0.098 0.000 0.970 11 Q CA 0.987 56.751 55.803 -0.064 0.000 0.865 11 Q CB -0.027 28.669 28.738 -0.070 0.000 0.922 11 Q HN 0.156 nan 8.270 nan 0.000 0.445 12 K N 0.699 120.977 120.400 -0.204 0.000 2.031 12 K HA -0.097 4.223 4.320 0.000 0.000 0.205 12 K C 2.086 178.635 176.600 -0.085 0.000 1.049 12 K CA 0.725 56.765 56.287 -0.412 0.000 0.939 12 K CB 0.007 32.128 32.500 -0.632 0.000 0.717 12 K HN 0.008 nan 8.250 nan 0.000 0.438 13 K N 1.463 121.842 120.400 -0.035 0.000 2.032 13 K HA -0.220 4.100 4.320 0.000 0.000 0.209 13 K C 2.016 178.663 176.600 0.079 0.000 1.048 13 K CA 1.486 57.801 56.287 0.046 0.000 0.927 13 K CB 0.001 32.511 32.500 0.017 0.000 0.712 13 K HN 0.158 nan 8.250 nan 0.000 0.441 14 E N 0.580 120.810 120.200 0.049 0.000 2.070 14 E HA -0.209 4.141 4.350 0.000 0.000 0.197 14 E C 2.180 178.837 176.600 0.094 0.000 1.004 14 E CA 1.272 57.707 56.400 0.059 0.000 0.805 14 E CB -0.057 29.665 29.700 0.037 0.000 0.744 14 E HN 0.304 nan 8.360 nan 0.000 0.451 15 L N 0.084 121.382 121.223 0.125 0.000 2.093 15 L HA -0.153 4.187 4.340 0.000 0.000 0.208 15 L C 2.763 179.737 176.870 0.174 0.000 1.085 15 L CA 0.897 55.835 54.840 0.164 0.000 0.755 15 L CB -0.377 41.830 42.059 0.248 0.000 0.904 15 L HN 0.134 nan 8.230 nan 0.000 0.435 16 S N -0.315 115.537 115.700 0.255 0.000 2.368 16 S HA -0.183 4.287 4.470 0.000 0.000 0.224 16 S C 1.578 176.345 174.600 0.278 0.000 1.029 16 S CA 1.450 59.802 58.200 0.254 0.000 0.988 16 S CB -0.138 63.265 63.200 0.338 0.000 0.838 16 S HN 0.388 nan 8.310 nan 0.000 0.462 17 D N 1.414 121.932 120.400 0.196 0.000 2.092 17 D HA -0.073 4.567 4.640 0.000 0.000 0.193 17 D C 1.888 178.256 176.300 0.113 0.000 0.994 17 D CA 1.314 55.403 54.000 0.148 0.000 0.828 17 D CB -0.512 40.341 40.800 0.088 0.000 0.963 17 D HN 0.453 nan 8.370 nan 0.000 0.450 18 I N 1.176 121.794 120.570 0.080 0.000 2.163 18 I HA -0.285 3.885 4.170 0.000 0.000 0.243 18 I C 2.498 178.605 176.117 -0.017 0.000 1.085 18 I CA 1.226 62.554 61.300 0.046 0.000 1.347 18 I CB -0.326 37.713 38.000 0.065 0.000 1.044 18 I HN -0.069 nan 8.210 nan 0.000 0.408 19 A N 0.094 122.885 122.820 -0.049 0.000 1.908 19 A HA -0.276 4.044 4.320 0.000 0.000 0.218 19 A C 2.081 179.534 177.584 -0.219 0.000 1.181 19 A CA 1.988 53.918 52.037 -0.178 0.000 0.627 19 A CB -1.111 17.745 19.000 -0.240 0.000 0.818 19 A HN 0.479 nan 8.150 nan 0.000 0.445 20 H N -1.299 117.738 119.070 -0.054 0.000 2.395 20 H HA 0.022 4.578 4.556 0.000 0.000 0.299 20 H C 2.417 177.710 175.328 -0.058 0.000 1.070 20 H CA 1.544 57.563 56.048 -0.048 0.000 1.356 20 H CB 0.061 29.810 29.762 -0.022 0.000 1.401 20 H HN 0.409 nan 8.280 nan 0.000 0.524 21 R N 0.101 120.635 120.500 0.057 0.000 2.092 21 R HA -0.048 4.292 4.340 0.000 0.000 0.231 21 R C 2.112 178.381 176.300 -0.052 0.000 1.119 21 R CA 1.138 57.244 56.100 0.009 0.000 0.970 21 R CB -0.164 30.142 30.300 0.011 0.000 0.864 21 R HN 0.314 nan 8.270 nan 0.000 0.440 22 I N -0.541 119.960 120.570 -0.114 0.000 2.286 22 I HA -0.203 3.967 4.170 0.000 0.000 0.248 22 I C 1.476 177.465 176.117 -0.213 0.000 1.115 22 I CA 1.042 62.217 61.300 -0.209 0.000 1.392 22 I CB 0.071 37.840 38.000 -0.385 0.000 1.065 22 I HN -0.004 nan 8.210 nan 0.000 0.418 23 V N 0.974 120.783 119.914 -0.174 0.000 3.214 23 V HA 0.382 4.502 4.120 0.000 0.000 0.330 23 V C 0.973 177.023 176.094 -0.074 0.000 1.403 23 V CA -0.247 61.956 62.300 -0.161 0.000 1.143 23 V CB -0.271 31.441 31.823 -0.185 0.000 1.098 23 V HN 0.298 nan 8.190 nan 0.000 0.463 24 A N 2.244 125.039 122.820 -0.042 0.000 2.583 24 A HA 0.293 4.613 4.320 0.000 0.000 0.231 24 A C -2.095 175.485 177.584 -0.006 0.000 1.065 24 A CA -0.421 51.613 52.037 -0.005 0.000 0.760 24 A CB -0.506 18.492 19.000 -0.004 0.000 1.001 24 A HN 0.358 nan 8.150 nan 0.000 0.509 25 P HA 0.228 nan 4.420 nan 0.000 0.265 25 P C 0.997 178.312 177.300 0.026 0.000 1.193 25 P CA 1.569 64.683 63.100 0.023 0.000 0.765 25 P CB 0.502 32.218 31.700 0.026 0.000 0.823 26 G N 1.938 110.764 108.800 0.044 0.000 2.225 26 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 26 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 26 G C 0.112 175.059 174.900 0.078 0.000 0.988 26 G CA -0.050 45.091 45.100 0.068 0.000 0.625 26 G HN 0.571 nan 8.290 nan 0.000 0.527 27 K N 0.454 120.857 120.400 0.006 0.000 2.095 27 K HA 0.663 4.983 4.320 0.000 0.000 0.252 27 K C 0.510 176.925 176.600 -0.309 0.000 0.977 27 K CA -0.088 56.153 56.287 -0.077 0.000 0.900 27 K CB 1.882 34.323 32.500 -0.099 0.000 1.060 27 K HN 0.428 nan 8.250 nan 0.000 0.449 28 G N 0.619 109.047 108.800 -0.619 0.000 2.870 28 G HA2 0.642 4.602 3.960 0.000 0.000 0.299 28 G HA3 0.642 4.602 3.960 0.000 0.000 0.299 28 G C -1.393 173.010 174.900 -0.828 0.000 1.324 28 G CA -0.770 43.462 45.100 -1.448 0.000 0.808 28 G HN 0.439 nan 8.290 nan 0.000 0.535 29 I N 0.520 120.620 120.570 -0.784 0.000 2.545 29 I HA 0.378 4.548 4.170 0.000 0.000 0.292 29 I C -0.560 175.556 176.117 -0.003 0.000 1.040 29 I CA -0.722 60.426 61.300 -0.254 0.000 1.068 29 I CB 2.368 40.252 38.000 -0.194 0.000 1.251 29 I HN 0.213 nan 8.210 nan 0.000 0.424 30 L N 5.889 127.178 121.223 0.110 0.000 2.260 30 L HA 0.580 4.920 4.340 0.000 0.000 0.289 30 L C 0.018 176.960 176.870 0.120 0.000 1.057 30 L CA -0.345 54.601 54.840 0.177 0.000 0.811 30 L CB 1.159 43.306 42.059 0.146 0.000 1.184 30 L HN 0.773 nan 8.230 nan 0.000 0.429 31 A N 4.823 127.728 122.820 0.142 0.000 2.478 31 A HA 0.602 4.922 4.320 0.000 0.000 0.327 31 A C 0.474 178.078 177.584 0.033 0.000 1.431 31 A CA -0.213 51.880 52.037 0.093 0.000 1.014 31 A CB 0.496 19.565 19.000 0.116 0.000 1.143 31 A HN 0.882 nan 8.150 nan 0.000 0.532 32 A N 2.921 125.728 122.820 -0.022 0.000 2.827 32 A HA 0.414 4.734 4.320 0.000 0.000 0.300 32 A C 0.314 177.867 177.584 -0.050 0.000 1.237 32 A CA 0.060 52.050 52.037 -0.077 0.000 0.964 32 A CB -0.190 18.704 19.000 -0.177 0.000 1.143 32 A HN 0.689 nan 8.150 nan 0.000 0.554 33 D N -0.658 119.730 120.400 -0.020 0.000 2.525 33 D HA 0.137 4.777 4.640 0.000 0.000 0.229 33 D C -0.355 175.929 176.300 -0.026 0.000 1.202 33 D CA -0.235 53.787 54.000 0.037 0.000 0.828 33 D CB -0.191 40.638 40.800 0.048 0.000 1.008 33 D HN 0.283 nan 8.370 nan 0.000 0.493 34 E N 1.016 121.145 120.200 -0.118 0.000 2.465 34 E HA 0.132 4.482 4.350 0.000 0.000 0.260 34 E C 0.566 176.820 176.600 -0.576 0.000 0.980 34 E CA -0.007 56.252 56.400 -0.236 0.000 0.927 34 E CB 0.614 30.217 29.700 -0.162 0.000 0.934 34 E HN 0.312 nan 8.360 nan 0.000 0.459 35 S N 1.699 116.966 115.700 -0.723 0.000 2.600 35 S HA 0.059 4.529 4.470 0.000 0.000 0.265 35 S C 1.073 175.250 174.600 -0.706 0.000 1.325 35 S CA -0.455 56.959 58.200 -1.309 0.000 1.002 35 S CB 1.194 64.013 63.200 -0.636 0.000 0.921 35 S HN 0.501 nan 8.310 nan 0.000 0.554 36 T N 1.718 115.928 114.554 -0.574 0.000 2.822 36 T HA -0.051 4.299 4.350 0.000 0.000 0.270 36 T C 1.944 176.557 174.700 -0.145 0.000 1.064 36 T CA 1.759 63.732 62.100 -0.213 0.000 1.131 36 T CB -1.065 67.772 68.868 -0.050 0.000 0.858 36 T HN 0.866 nan 8.240 nan 0.000 0.483 37 G N 1.280 109.987 108.800 -0.156 0.000 2.402 37 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 37 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 37 G C 1.861 176.694 174.900 -0.112 0.000 1.162 37 G CA 1.111 46.146 45.100 -0.108 0.000 0.777 37 G HN 0.621 nan 8.290 nan 0.000 0.539 38 S N 0.463 116.075 115.700 -0.147 0.000 2.406 38 S HA 0.033 4.503 4.470 0.000 0.000 0.224 38 S C 2.180 176.719 174.600 -0.100 0.000 1.030 38 S CA 0.638 58.764 58.200 -0.122 0.000 0.958 38 S CB -0.140 62.978 63.200 -0.137 0.000 0.811 38 S HN 0.176 nan 8.310 nan 0.000 0.489 39 I N 2.830 123.332 120.570 -0.114 0.000 2.394 39 I HA -0.017 4.153 4.170 0.000 0.000 0.251 39 I C 2.432 178.520 176.117 -0.047 0.000 1.136 39 I CA 0.571 61.832 61.300 -0.064 0.000 1.425 39 I CB -0.805 37.167 38.000 -0.046 0.000 1.079 39 I HN 0.275 nan 8.210 nan 0.000 0.425 40 A N 1.266 124.053 122.820 -0.056 0.000 1.883 40 A HA -0.279 4.041 4.320 0.000 0.000 0.217 40 A C 2.281 179.837 177.584 -0.046 0.000 1.186 40 A CA 2.249 54.261 52.037 -0.041 0.000 0.624 40 A CB -0.790 18.185 19.000 -0.043 0.000 0.822 40 A HN 0.624 nan 8.150 nan 0.000 0.444 41 K N -1.038 119.331 120.400 -0.052 0.000 2.288 41 K HA -0.056 4.264 4.320 0.000 0.000 0.201 41 K C 1.859 178.429 176.600 -0.050 0.000 1.048 41 K CA 0.797 57.056 56.287 -0.047 0.000 0.956 41 K CB -0.140 32.333 32.500 -0.044 0.000 0.746 41 K HN 0.327 nan 8.250 nan 0.000 0.461 42 R N 1.368 121.833 120.500 -0.058 0.000 2.051 42 R HA 0.065 4.405 4.340 0.000 0.000 0.225 42 R C 2.497 178.743 176.300 -0.090 0.000 1.155 42 R CA 0.898 56.955 56.100 -0.072 0.000 0.945 42 R CB -0.896 29.358 30.300 -0.077 0.000 0.840 42 R HN 0.190 nan 8.270 nan 0.000 0.432 43 L N 1.556 122.731 121.223 -0.081 0.000 2.081 43 L HA -0.219 4.121 4.340 0.000 0.000 0.212 43 L C 2.913 179.719 176.870 -0.106 0.000 1.080 43 L CA 1.364 56.149 54.840 -0.090 0.000 0.754 43 L CB -0.538 41.506 42.059 -0.026 0.000 0.893 43 L HN 0.331 nan 8.230 nan 0.000 0.433 44 Q N 0.215 119.969 119.800 -0.077 0.000 2.224 44 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 44 Q C 2.260 178.215 176.000 -0.075 0.000 0.970 44 Q CA 1.849 57.610 55.803 -0.070 0.000 0.865 44 Q CB 0.033 28.741 28.738 -0.051 0.000 0.922 44 Q HN 0.625 nan 8.270 nan 0.000 0.445 45 S N 0.645 116.300 115.700 -0.074 0.000 2.419 45 S HA -0.118 4.352 4.470 0.000 0.000 0.233 45 S C 1.679 176.229 174.600 -0.082 0.000 1.016 45 S CA 1.068 59.231 58.200 -0.062 0.000 0.974 45 S CB -0.639 62.532 63.200 -0.048 0.000 0.786 45 S HN 0.533 nan 8.310 nan 0.000 0.492 46 I N -1.795 118.700 120.570 -0.126 0.000 3.805 46 I HA 0.603 4.773 4.170 0.000 0.000 0.337 46 I C 1.036 177.037 176.117 -0.193 0.000 1.539 46 I CA -0.355 60.843 61.300 -0.171 0.000 1.176 46 I CB -0.594 37.256 38.000 -0.251 0.000 1.248 46 I HN 0.199 nan 8.210 nan 0.000 0.437 47 G N 1.842 110.560 108.800 -0.137 0.000 2.449 47 G HA2 -0.258 3.702 3.960 0.000 0.000 0.304 47 G HA3 -0.258 3.702 3.960 0.000 0.000 0.304 47 G C 0.138 174.952 174.900 -0.144 0.000 0.962 47 G CA 0.939 45.968 45.100 -0.118 0.000 0.943 47 G HN 0.535 nan 8.290 nan 0.000 0.514 48 T N -0.066 114.385 114.554 -0.172 0.000 2.859 48 T HA 0.517 4.867 4.350 0.000 0.000 0.281 48 T C 0.119 174.762 174.700 -0.095 0.000 1.005 48 T CA -0.595 61.399 62.100 -0.177 0.000 1.025 48 T CB 1.778 70.459 68.868 -0.311 0.000 0.977 48 T HN 0.264 nan 8.240 nan 0.000 0.458 49 E N 2.048 122.213 120.200 -0.058 0.000 2.354 49 E HA 0.105 4.455 4.350 0.000 0.000 0.269 49 E C 0.352 176.958 176.600 0.010 0.000 1.036 49 E CA -0.119 56.268 56.400 -0.022 0.000 0.876 49 E CB 0.417 30.110 29.700 -0.013 0.000 1.009 49 E HN 0.483 nan 8.360 nan 0.000 0.416 50 N N 2.569 121.276 118.700 0.012 0.000 2.807 50 N HA 0.039 4.779 4.740 0.000 0.000 0.259 50 N C -1.012 174.526 175.510 0.046 0.000 1.149 50 N CA -0.119 52.950 53.050 0.032 0.000 1.042 50 N CB 0.098 38.592 38.487 0.012 0.000 1.367 50 N HN 0.443 nan 8.380 nan 0.000 0.516 51 T N -1.280 113.315 114.554 0.069 0.000 2.940 51 T HA 0.185 4.535 4.350 0.000 0.000 0.288 51 T C 1.021 175.783 174.700 0.102 0.000 1.033 51 T CA -0.751 61.392 62.100 0.073 0.000 1.033 51 T CB 2.105 71.011 68.868 0.063 0.000 1.079 51 T HN 0.282 nan 8.240 nan 0.000 0.496 52 E N 0.061 120.319 120.200 0.097 0.000 2.118 52 E HA -0.229 4.121 4.350 0.000 0.000 0.195 52 E C 1.707 178.392 176.600 0.141 0.000 0.992 52 E CA 1.558 58.028 56.400 0.117 0.000 0.804 52 E CB 0.044 29.803 29.700 0.100 0.000 0.741 52 E HN 0.809 nan 8.360 nan 0.000 0.458 53 E N 0.879 121.157 120.200 0.129 0.000 2.072 53 E HA -0.166 4.184 4.350 0.000 0.000 0.191 53 E C 1.713 178.447 176.600 0.224 0.000 0.985 53 E CA 1.385 57.877 56.400 0.152 0.000 0.801 53 E CB -0.218 29.546 29.700 0.107 0.000 0.750 53 E HN 0.151 nan 8.360 nan 0.000 0.452 54 N N 0.171 119.001 118.700 0.217 0.000 2.188 54 N HA -0.083 4.657 4.740 0.000 0.000 0.184 54 N C 1.775 177.505 175.510 0.365 0.000 1.018 54 N CA 0.982 54.226 53.050 0.324 0.000 0.858 54 N CB -0.194 38.447 38.487 0.258 0.000 0.989 54 N HN 0.135 nan 8.380 nan 0.000 0.426 55 R N 0.548 121.204 120.500 0.260 0.000 2.090 55 R HA 0.069 4.409 4.340 0.000 0.000 0.228 55 R C 2.250 178.676 176.300 0.211 0.000 1.110 55 R CA 0.801 57.040 56.100 0.232 0.000 0.973 55 R CB -0.007 30.396 30.300 0.171 0.000 0.869 55 R HN 0.166 nan 8.270 nan 0.000 0.440 56 R N -0.349 120.293 120.500 0.237 0.000 2.090 56 R HA -0.129 4.211 4.340 0.000 0.000 0.228 56 R C 1.905 178.360 176.300 0.257 0.000 1.110 56 R CA 1.322 57.591 56.100 0.281 0.000 0.973 56 R CB -0.255 30.200 30.300 0.257 0.000 0.869 56 R HN 0.192 nan 8.270 nan 0.000 0.440 57 F N 0.510 120.523 119.950 0.105 0.000 2.113 57 F HA -0.193 4.334 4.527 0.000 0.000 0.297 57 F C 2.030 177.727 175.800 -0.172 0.000 1.103 57 F CA 1.544 59.556 58.000 0.020 0.000 1.248 57 F CB -0.600 38.443 39.000 0.072 0.000 0.999 57 F HN 0.064 nan 8.300 nan 0.000 0.475 58 Y N 0.445 120.540 120.300 -0.342 0.000 2.200 58 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 58 Y C 2.410 177.983 175.900 -0.546 0.000 1.137 58 Y CA 1.175 58.848 58.100 -0.711 0.000 1.163 58 Y CB -0.217 37.933 38.460 -0.515 0.000 0.988 58 Y HN -0.150 nan 8.280 nan 0.000 0.518 59 R N 0.731 120.928 120.500 -0.506 0.000 2.096 59 R HA -0.198 4.142 4.340 0.000 0.000 0.235 59 R C 2.324 178.138 176.300 -0.811 0.000 1.127 59 R CA 1.752 57.442 56.100 -0.683 0.000 0.968 59 R CB -0.914 29.068 30.300 -0.529 0.000 0.861 59 R HN 0.566 nan 8.270 nan 0.000 0.440 60 Q N 0.188 119.604 119.800 -0.640 0.000 2.084 60 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 60 Q C 2.044 177.718 176.000 -0.544 0.000 0.978 60 Q CA 1.529 57.039 55.803 -0.488 0.000 0.844 60 Q CB -0.212 28.422 28.738 -0.173 0.000 0.898 60 Q HN 0.389 nan 8.270 nan 0.000 0.426 61 L N 0.398 121.181 121.223 -0.733 0.000 2.021 61 L HA -0.261 4.079 4.340 0.000 0.000 0.215 61 L C 2.171 178.720 176.870 -0.534 0.000 1.074 61 L CA 1.484 55.915 54.840 -0.682 0.000 0.760 61 L CB -0.209 41.356 42.059 -0.823 0.000 0.889 61 L HN 0.342 nan 8.230 nan 0.000 0.433 62 L N -1.252 119.544 121.223 -0.711 0.000 2.044 62 L HA -0.196 4.144 4.340 0.000 0.000 0.205 62 L C 2.310 178.873 176.870 -0.511 0.000 1.075 62 L CA 0.552 54.920 54.840 -0.787 0.000 0.747 62 L CB -0.453 41.020 42.059 -0.977 0.000 0.903 62 L HN 0.271 nan 8.230 nan 0.000 0.435 63 L N -0.387 120.549 121.223 -0.479 0.000 2.478 63 L HA -0.054 4.286 4.340 0.000 0.000 0.223 63 L C 1.933 178.700 176.870 -0.170 0.000 1.140 63 L CA 1.551 56.197 54.840 -0.323 0.000 0.842 63 L CB -0.932 40.847 42.059 -0.466 0.000 0.953 63 L HN 0.374 nan 8.230 nan 0.000 0.452 64 T N -3.873 110.580 114.554 -0.168 0.000 3.266 64 T HA 0.557 4.907 4.350 0.000 0.000 0.278 64 T C 0.635 175.308 174.700 -0.044 0.000 1.010 64 T CA -0.056 61.996 62.100 -0.080 0.000 0.909 64 T CB 0.002 68.824 68.868 -0.077 0.000 1.122 64 T HN 0.103 nan 8.240 nan 0.000 0.536 65 A N 2.312 125.129 122.820 -0.006 0.000 2.466 65 A HA 0.464 4.784 4.320 0.000 0.000 0.238 65 A C 0.543 178.151 177.584 0.039 0.000 1.074 65 A CA -0.445 51.628 52.037 0.059 0.000 0.774 65 A CB -0.240 18.892 19.000 0.219 0.000 1.015 65 A HN 0.775 nan 8.150 nan 0.000 0.498 66 D N 0.295 120.713 120.400 0.029 0.000 2.354 66 D HA 0.103 4.743 4.640 0.000 0.000 0.238 66 D C -0.069 176.239 176.300 0.014 0.000 1.250 66 D CA 0.310 54.321 54.000 0.017 0.000 0.911 66 D CB 0.182 40.991 40.800 0.014 0.000 1.163 66 D HN 0.509 nan 8.370 nan 0.000 0.456 67 D N -1.081 119.326 120.400 0.011 0.000 2.384 67 D HA -0.080 4.560 4.640 0.000 0.000 0.222 67 D C 1.482 177.784 176.300 0.003 0.000 0.976 67 D CA 0.613 54.618 54.000 0.009 0.000 0.915 67 D CB -0.003 40.803 40.800 0.010 0.000 0.896 67 D HN 0.306 nan 8.370 nan 0.000 0.523 68 R N -0.258 120.240 120.500 -0.004 0.000 2.237 68 R HA 0.009 4.349 4.340 0.000 0.000 0.219 68 R C 1.789 178.074 176.300 -0.025 0.000 1.080 68 R CA 0.233 56.325 56.100 -0.013 0.000 0.995 68 R CB -0.011 30.277 30.300 -0.020 0.000 0.875 68 R HN 0.129 nan 8.270 nan 0.000 0.462 69 V N 0.869 120.767 119.914 -0.028 0.000 3.235 69 V HA -0.086 4.034 4.120 0.000 0.000 0.259 69 V C 1.352 177.448 176.094 0.003 0.000 1.133 69 V CA 1.092 63.368 62.300 -0.041 0.000 1.128 69 V CB -0.277 31.521 31.823 -0.042 0.000 0.757 69 V HN 0.388 nan 8.190 nan 0.000 0.469 70 N N 1.343 120.050 118.700 0.011 0.000 2.025 70 N HA -0.128 4.612 4.740 0.000 0.000 0.194 70 N C -0.922 174.599 175.510 0.019 0.000 1.044 70 N CA 1.792 54.853 53.050 0.019 0.000 0.851 70 N CB -1.048 37.448 38.487 0.015 0.000 1.036 70 N HN 0.437 nan 8.380 nan 0.000 0.422 71 P HA 0.053 nan 4.420 nan 0.000 0.234 71 P C 0.616 177.934 177.300 0.031 0.000 1.167 71 P CA 0.817 63.929 63.100 0.019 0.000 0.763 71 P CB -0.061 31.650 31.700 0.018 0.000 0.835 72 C N -1.224 118.101 119.300 0.042 0.000 2.551 72 C HA 0.217 4.677 4.460 0.000 0.000 0.277 72 C C 1.080 176.138 174.990 0.113 0.000 1.349 72 C CA -0.016 59.058 59.018 0.093 0.000 1.750 72 C CB -0.296 27.492 27.740 0.079 0.000 2.058 72 C HN 0.083 nan 8.230 nan 0.000 0.518 73 I N 1.759 122.367 120.570 0.063 0.000 2.354 73 I HA 0.272 4.442 4.170 0.000 0.000 0.286 73 I C 1.289 177.397 176.117 -0.015 0.000 1.007 73 I CA 0.279 61.602 61.300 0.037 0.000 1.167 73 I CB 0.550 38.606 38.000 0.093 0.000 1.320 73 I HN 0.243 nan 8.210 nan 0.000 0.458 74 G N 4.724 113.472 108.800 -0.088 0.000 2.539 74 G HA2 0.314 4.274 3.960 0.000 0.000 0.215 74 G HA3 0.314 4.274 3.960 0.000 0.000 0.215 74 G C 0.611 175.473 174.900 -0.064 0.000 1.141 74 G CA 0.430 45.474 45.100 -0.093 0.000 0.806 74 G HN 0.715 nan 8.290 nan 0.000 0.533 75 G N -1.670 107.099 108.800 -0.052 0.000 2.677 75 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 75 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 75 G C -2.168 172.829 174.900 0.162 0.000 1.435 75 G CA -0.380 44.781 45.100 0.102 0.000 0.826 75 G HN 0.377 nan 8.290 nan 0.000 0.491 76 V N 1.076 121.143 119.914 0.255 0.000 2.623 76 V HA 0.428 4.548 4.120 0.000 0.000 0.304 76 V C -0.306 175.826 176.094 0.064 0.000 1.054 76 V CA -0.562 61.813 62.300 0.125 0.000 0.882 76 V CB 1.658 33.485 31.823 0.007 0.000 1.002 76 V HN 0.670 nan 8.190 nan 0.000 0.424 77 I N 5.654 126.260 120.570 0.059 0.000 2.312 77 I HA 0.366 4.536 4.170 0.000 0.000 0.291 77 I C -0.662 175.402 176.117 -0.089 0.000 1.031 77 I CA -0.338 60.924 61.300 -0.063 0.000 1.293 77 I CB 1.100 39.129 38.000 0.048 0.000 1.403 77 I HN 0.304 nan 8.210 nan 0.000 0.484 78 L N 6.730 127.859 121.223 -0.157 0.000 2.334 78 L HA 0.492 4.832 4.340 0.000 0.000 0.272 78 L C -0.489 176.354 176.870 -0.044 0.000 1.020 78 L CA -0.414 54.360 54.840 -0.110 0.000 0.812 78 L CB 1.611 43.566 42.059 -0.174 0.000 1.264 78 L HN 0.339 nan 8.230 nan 0.000 0.439 79 F N 1.749 121.629 119.950 -0.116 0.000 2.375 79 F HA 0.165 4.692 4.527 0.000 0.000 0.333 79 F C 1.955 177.740 175.800 -0.026 0.000 1.104 79 F CA 0.119 58.087 58.000 -0.054 0.000 1.149 79 F CB 0.700 39.690 39.000 -0.016 0.000 1.190 79 F HN 0.701 nan 8.300 nan 0.000 0.533 80 H N 2.965 121.538 119.070 -0.828 0.000 2.297 80 H HA -0.273 4.283 4.556 0.000 0.000 0.289 80 H C 1.871 177.115 175.328 -0.141 0.000 1.105 80 H CA 2.582 58.322 56.048 -0.513 0.000 1.219 80 H CB -0.031 29.371 29.762 -0.601 0.000 1.351 80 H HN 0.903 nan 8.280 nan 0.000 0.481 81 E N -0.410 119.671 120.200 -0.199 0.000 2.038 81 E HA -0.153 4.197 4.350 0.000 0.000 0.195 81 E C 2.083 178.743 176.600 0.100 0.000 1.000 81 E CA 2.059 58.498 56.400 0.065 0.000 0.803 81 E CB -0.044 29.841 29.700 0.307 0.000 0.750 81 E HN 0.486 nan 8.360 nan 0.000 0.448 82 T N 1.529 116.169 114.554 0.143 0.000 2.849 82 T HA -0.163 4.187 4.350 0.000 0.000 0.270 82 T C 1.707 176.465 174.700 0.097 0.000 1.066 82 T CA 0.991 63.203 62.100 0.187 0.000 1.130 82 T CB -0.237 68.704 68.868 0.123 0.000 0.864 82 T HN 0.144 nan 8.240 nan 0.000 0.481 83 L N 0.088 121.218 121.223 -0.155 0.000 2.456 83 L HA 0.020 4.360 4.340 0.000 0.000 0.224 83 L C 0.808 177.290 176.870 -0.648 0.000 1.148 83 L CA 1.482 56.065 54.840 -0.428 0.000 0.825 83 L CB -0.380 41.268 42.059 -0.684 0.000 0.937 83 L HN 0.273 nan 8.230 nan 0.000 0.450 84 Y N -1.575 118.669 120.300 -0.095 0.000 2.612 84 Y HA 0.354 4.904 4.550 0.000 0.000 0.250 84 Y C 0.827 176.658 175.900 -0.114 0.000 1.175 84 Y CA -0.690 57.346 58.100 -0.107 0.000 1.205 84 Y CB 0.019 38.392 38.460 -0.144 0.000 1.201 84 Y HN 0.184 nan 8.280 nan 0.000 0.532 85 Q N 0.395 120.170 119.800 -0.042 0.000 2.180 85 Q HA 0.489 4.829 4.340 0.000 0.000 0.241 85 Q C -0.685 174.910 176.000 -0.676 0.000 0.970 85 Q CA -0.842 54.815 55.803 -0.243 0.000 0.919 85 Q CB 1.489 30.171 28.738 -0.093 0.000 1.222 85 Q HN -0.030 nan 8.270 nan 0.000 0.482 86 K N -0.162 119.768 120.400 -0.784 0.000 2.385 86 K HA 0.600 4.920 4.320 0.000 0.000 0.248 86 K C -1.230 174.866 176.600 -0.839 0.000 0.955 86 K CA -0.423 55.409 56.287 -0.759 0.000 0.816 86 K CB 2.045 34.350 32.500 -0.325 0.000 1.250 86 K HN 0.657 nan 8.250 nan 0.000 0.434 87 A N 0.842 123.340 122.820 -0.538 0.000 2.287 87 A HA 0.166 4.486 4.320 0.000 0.000 0.273 87 A C 0.268 177.816 177.584 -0.059 0.000 1.091 87 A CA -0.171 51.802 52.037 -0.107 0.000 0.817 87 A CB 0.108 19.165 19.000 0.095 0.000 1.069 87 A HN 0.834 nan 8.150 nan 0.000 0.492 88 D N 0.451 120.866 120.400 0.026 0.000 2.172 88 D HA -0.183 4.457 4.640 0.000 0.000 0.196 88 D C 1.036 177.343 176.300 0.012 0.000 0.999 88 D CA 2.121 56.143 54.000 0.036 0.000 0.856 88 D CB -0.331 40.517 40.800 0.079 0.000 0.934 88 D HN 0.783 nan 8.370 nan 0.000 0.453 89 D N -1.215 119.190 120.400 0.009 0.000 2.371 89 D HA 0.146 4.786 4.640 0.000 0.000 0.234 89 D C 1.420 177.711 176.300 -0.014 0.000 1.049 89 D CA 0.771 54.773 54.000 0.004 0.000 0.907 89 D CB -0.336 40.470 40.800 0.011 0.000 0.891 89 D HN 0.201 nan 8.370 nan 0.000 0.531 90 G N 0.024 108.802 108.800 -0.036 0.000 2.143 90 G HA2 -0.336 3.625 3.960 0.000 0.000 0.249 90 G HA3 -0.336 3.625 3.960 0.000 0.000 0.249 90 G C 0.154 175.014 174.900 -0.068 0.000 0.981 90 G CA -0.247 44.822 45.100 -0.053 0.000 0.665 90 G HN 0.411 nan 8.290 nan 0.000 0.528 91 R N 1.017 121.474 120.500 -0.071 0.000 2.254 91 R HA 0.381 4.721 4.340 0.000 0.000 0.318 91 R C -2.393 173.832 176.300 -0.126 0.000 1.031 91 R CA -1.774 54.287 56.100 -0.064 0.000 0.905 91 R CB 1.093 31.381 30.300 -0.021 0.000 1.050 91 R HN 0.099 nan 8.270 nan 0.000 0.456 92 P HA -0.058 nan 4.420 nan 0.000 0.266 92 P C 0.379 177.639 177.300 -0.067 0.000 1.195 92 P CA 0.029 63.038 63.100 -0.153 0.000 0.768 92 P CB 0.345 31.993 31.700 -0.085 0.000 0.838 93 F N 3.874 123.777 119.950 -0.078 0.000 2.154 93 F HA -0.109 4.418 4.527 0.000 0.000 0.301 93 F C -0.402 175.339 175.800 -0.099 0.000 1.087 93 F CA 1.598 59.542 58.000 -0.094 0.000 1.274 93 F CB -2.786 36.146 39.000 -0.114 0.000 1.009 93 F HN 0.386 nan 8.300 nan 0.000 0.485 94 P HA -0.182 nan 4.420 nan 0.000 0.219 94 P C 1.607 178.913 177.300 0.010 0.000 1.146 94 P CA 1.315 64.412 63.100 -0.005 0.000 0.808 94 P CB 0.011 31.673 31.700 -0.064 0.000 0.779 95 Q N -0.130 119.682 119.800 0.020 0.000 2.049 95 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 95 Q C 2.133 178.152 176.000 0.031 0.000 0.971 95 Q CA 1.141 56.954 55.803 0.017 0.000 0.833 95 Q CB -1.486 27.255 28.738 0.006 0.000 0.896 95 Q HN 0.175 nan 8.270 nan 0.000 0.434 96 V N -1.053 118.897 119.914 0.060 0.000 2.515 96 V HA -0.160 3.960 4.120 0.000 0.000 0.250 96 V C 1.881 177.994 176.094 0.031 0.000 1.058 96 V CA 1.496 63.830 62.300 0.057 0.000 1.064 96 V CB -0.434 31.450 31.823 0.101 0.000 0.675 96 V HN 0.362 nan 8.190 nan 0.000 0.461 97 I N -0.127 120.458 120.570 0.025 0.000 2.179 97 I HA -0.178 3.992 4.170 0.000 0.000 0.242 97 I C 2.864 178.990 176.117 0.015 0.000 1.088 97 I CA 2.020 63.323 61.300 0.004 0.000 1.357 97 I CB -0.433 37.560 38.000 -0.011 0.000 1.051 97 I HN 0.268 nan 8.210 nan 0.000 0.409 98 K N 0.603 121.013 120.400 0.017 0.000 2.025 98 K HA -0.132 4.188 4.320 0.000 0.000 0.207 98 K C 2.313 178.924 176.600 0.018 0.000 1.049 98 K CA 1.776 58.075 56.287 0.019 0.000 0.933 98 K CB -0.234 32.276 32.500 0.016 0.000 0.714 98 K HN 0.376 nan 8.250 nan 0.000 0.438 99 S N 1.363 117.073 115.700 0.017 0.000 2.419 99 S HA -0.142 4.328 4.470 0.000 0.000 0.235 99 S C 1.468 176.078 174.600 0.016 0.000 1.019 99 S CA 1.194 59.403 58.200 0.016 0.000 0.982 99 S CB -0.177 63.033 63.200 0.016 0.000 0.789 99 S HN 0.225 nan 8.310 nan 0.000 0.490 100 K N 0.805 121.215 120.400 0.017 0.000 2.437 100 K HA 0.306 4.626 4.320 0.000 0.000 0.198 100 K C 0.974 177.585 176.600 0.019 0.000 1.024 100 K CA 0.295 56.593 56.287 0.018 0.000 1.148 100 K CB -0.078 32.433 32.500 0.019 0.000 0.860 100 K HN 0.533 nan 8.250 nan 0.000 0.515 101 G N 1.216 110.027 108.800 0.018 0.000 2.176 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 101 G C 0.204 175.116 174.900 0.020 0.000 1.024 101 G CA -0.031 45.079 45.100 0.018 0.000 0.755 101 G HN 0.477 nan 8.290 nan 0.000 0.507 102 G N -1.466 107.349 108.800 0.026 0.000 2.417 102 G HA2 0.721 4.681 3.960 0.000 0.000 0.334 102 G HA3 0.721 4.681 3.960 0.000 0.000 0.334 102 G C -0.325 174.608 174.900 0.055 0.000 1.150 102 G CA -0.297 44.825 45.100 0.036 0.000 0.923 102 G HN 0.849 nan 8.290 nan 0.000 0.485 103 V N 0.880 120.851 119.914 0.094 0.000 2.472 103 V HA 0.434 4.554 4.120 0.000 0.000 0.290 103 V C 0.234 176.465 176.094 0.229 0.000 1.037 103 V CA -0.749 61.646 62.300 0.159 0.000 0.908 103 V CB 1.456 33.395 31.823 0.193 0.000 0.985 103 V HN 0.549 nan 8.190 nan 0.000 0.454 104 V N 4.654 124.623 119.914 0.092 0.000 2.481 104 V HA 0.906 5.026 4.120 0.000 0.000 0.286 104 V C 0.470 176.316 176.094 -0.414 0.000 1.042 104 V CA 0.329 62.579 62.300 -0.084 0.000 0.928 104 V CB 1.294 33.046 31.823 -0.118 0.000 0.986 104 V HN 0.986 nan 8.190 nan 0.000 0.462 105 G N 5.034 113.312 108.800 -0.870 0.000 2.511 105 G HA2 0.710 4.670 3.960 0.000 0.000 0.318 105 G HA3 0.710 4.670 3.960 0.000 0.000 0.318 105 G C -1.558 172.897 174.900 -0.743 0.000 1.210 105 G CA -0.659 43.489 45.100 -1.587 0.000 0.969 105 G HN 0.917 nan 8.290 nan 0.000 0.484 106 I N -0.214 119.996 120.570 -0.600 0.000 2.569 106 I HA 0.424 4.594 4.170 0.000 0.000 0.290 106 I C -0.266 175.702 176.117 -0.248 0.000 1.088 106 I CA -1.164 59.870 61.300 -0.442 0.000 1.047 106 I CB 2.035 39.635 38.000 -0.667 0.000 1.237 106 I HN 0.363 nan 8.210 nan 0.000 0.421 107 K N 6.362 126.667 120.400 -0.158 0.000 2.379 107 K HA 0.309 4.629 4.320 0.000 0.000 0.284 107 K C 0.222 176.805 176.600 -0.029 0.000 1.044 107 K CA 0.201 56.462 56.287 -0.044 0.000 0.974 107 K CB 0.895 33.408 32.500 0.022 0.000 0.962 107 K HN 0.637 nan 8.250 nan 0.000 0.474 108 V N 0.011 119.955 119.914 0.050 0.000 3.432 108 V HA 0.109 4.229 4.120 0.000 0.000 0.298 108 V C 0.111 176.223 176.094 0.031 0.000 1.464 108 V CA -0.152 62.233 62.300 0.142 0.000 1.046 108 V CB -0.423 31.607 31.823 0.345 0.000 0.887 108 V HN 0.784 nan 8.190 nan 0.000 0.441 109 D N 0.407 120.665 120.400 -0.236 0.000 2.348 109 D HA 0.323 4.963 4.640 0.000 0.000 0.249 109 D C 0.175 176.234 176.300 -0.401 0.000 1.110 109 D CA -0.562 53.005 54.000 -0.722 0.000 0.967 109 D CB 0.972 40.927 40.800 -1.408 0.000 1.139 109 D HN 0.165 nan 8.370 nan 0.000 0.466 110 K N 1.012 121.163 120.400 -0.413 0.000 2.861 110 K HA 0.423 4.743 4.320 0.000 0.000 0.210 110 K C 0.214 176.698 176.600 -0.194 0.000 1.112 110 K CA -0.384 55.779 56.287 -0.207 0.000 1.076 110 K CB 0.567 32.989 32.500 -0.130 0.000 0.853 110 K HN 0.765 nan 8.250 nan 0.000 0.463 111 G N 0.852 109.502 108.800 -0.251 0.000 2.795 111 G HA2 -0.248 3.712 3.960 0.000 0.000 0.664 111 G HA3 -0.248 3.712 3.960 0.000 0.000 0.664 111 G C -0.277 174.517 174.900 -0.176 0.000 1.381 111 G CA -0.500 44.490 45.100 -0.183 0.000 0.853 111 G HN 0.227 nan 8.290 nan 0.000 0.545 112 V N -1.785 118.063 119.914 -0.109 0.000 2.743 112 V HA 0.880 5.000 4.120 0.000 0.000 0.301 112 V C 0.893 176.964 176.094 -0.039 0.000 1.057 112 V CA 0.037 62.299 62.300 -0.063 0.000 1.006 112 V CB 1.180 32.990 31.823 -0.021 0.000 1.024 112 V HN 2.172 nan 8.190 nan 0.000 0.473 113 V N 0.471 120.375 119.914 -0.017 0.000 2.876 113 V HA 0.742 4.862 4.120 0.000 0.000 0.312 113 V C -2.738 173.361 176.094 0.008 0.000 1.085 113 V CA -2.546 59.751 62.300 -0.006 0.000 0.945 113 V CB 1.548 33.370 31.823 -0.002 0.000 1.017 113 V HN 0.803 nan 8.190 nan 0.000 0.428 114 P HA 0.282 nan 4.420 nan 0.000 0.269 114 P C -0.951 176.359 177.300 0.018 0.000 1.209 114 P CA -0.156 62.952 63.100 0.014 0.000 0.776 114 P CB 0.565 32.272 31.700 0.011 0.000 0.876 115 L N 2.355 123.590 121.223 0.021 0.000 2.265 115 L HA 0.468 4.808 4.340 0.000 0.000 0.289 115 L C 0.404 177.285 176.870 0.018 0.000 1.033 115 L CA -0.821 54.032 54.840 0.022 0.000 0.814 115 L CB 0.110 42.185 42.059 0.026 0.000 1.203 115 L HN 0.411 nan 8.230 nan 0.000 0.423 116 A N 3.330 126.159 122.820 0.016 0.000 2.440 116 A HA 0.520 4.840 4.320 0.000 0.000 0.251 116 A C 1.068 178.658 177.584 0.011 0.000 1.089 116 A CA 0.354 52.399 52.037 0.012 0.000 0.779 116 A CB -0.219 18.787 19.000 0.011 0.000 1.022 116 A HN 1.439 nan 8.150 nan 0.000 0.492 117 G N 1.470 110.275 108.800 0.009 0.000 2.289 117 G HA2 -0.039 3.921 3.960 0.000 0.000 0.280 117 G HA3 -0.039 3.921 3.960 0.000 0.000 0.280 117 G C 0.129 175.033 174.900 0.006 0.000 1.089 117 G CA 0.548 45.651 45.100 0.005 0.000 0.939 117 G HN 1.306 nan 8.290 nan 0.000 0.499 118 T N -0.992 113.569 114.554 0.011 0.000 2.864 118 T HA 0.520 4.870 4.350 0.000 0.000 0.299 118 T C -0.163 174.551 174.700 0.022 0.000 1.166 118 T CA -0.389 61.722 62.100 0.017 0.000 1.007 118 T CB 1.324 70.205 68.868 0.022 0.000 1.219 118 T HN 0.265 nan 8.240 nan 0.000 0.506 119 N N 1.076 119.795 118.700 0.032 0.000 3.188 119 N HA 0.324 5.064 4.740 0.000 0.000 0.279 119 N C 0.942 176.478 175.510 0.042 0.000 1.213 119 N CA 0.798 53.872 53.050 0.040 0.000 1.138 119 N CB -0.745 37.777 38.487 0.059 0.000 1.417 119 N HN 1.000 nan 8.380 nan 0.000 0.526 120 G N 1.035 109.856 108.800 0.035 0.000 2.198 120 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 120 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 120 G C -0.048 174.875 174.900 0.038 0.000 1.025 120 G CA 0.247 45.367 45.100 0.035 0.000 0.769 120 G HN 0.590 nan 8.290 nan 0.000 0.507 121 E N -0.682 119.540 120.200 0.036 0.000 2.312 121 E HA 0.654 5.004 4.350 0.000 0.000 0.259 121 E C 0.010 176.630 176.600 0.033 0.000 1.122 121 E CA -0.101 56.321 56.400 0.037 0.000 0.922 121 E CB 1.156 30.877 29.700 0.036 0.000 1.109 121 E HN 0.087 nan 8.360 nan 0.000 0.442 122 T N 0.334 114.909 114.554 0.035 0.000 2.956 122 T HA 0.311 4.661 4.350 0.000 0.000 0.312 122 T C -0.753 173.970 174.700 0.038 0.000 1.151 122 T CA -0.628 61.492 62.100 0.033 0.000 1.024 122 T CB 1.517 70.406 68.868 0.035 0.000 1.140 122 T HN 0.543 nan 8.240 nan 0.000 0.473 123 T N 0.672 115.251 114.554 0.041 0.000 2.892 123 T HA 0.808 5.158 4.350 0.000 0.000 0.280 123 T C 0.122 174.850 174.700 0.047 0.000 1.004 123 T CA -0.832 61.306 62.100 0.063 0.000 0.950 123 T CB 1.302 70.217 68.868 0.078 0.000 1.309 123 T HN 0.732 nan 8.240 nan 0.000 0.592 124 T N -0.532 114.074 114.554 0.086 0.000 2.912 124 T HA 0.580 4.930 4.350 0.000 0.000 0.299 124 T C -1.056 173.675 174.700 0.052 0.000 1.052 124 T CA -0.911 61.172 62.100 -0.027 0.000 0.996 124 T CB 1.733 70.481 68.868 -0.199 0.000 1.070 124 T HN 0.813 nan 8.240 nan 0.000 0.465 125 Q N 1.576 121.320 119.800 -0.094 0.000 2.240 125 Q HA 0.781 5.121 4.340 0.000 0.000 0.260 125 Q C 0.630 176.512 176.000 -0.196 0.000 1.018 125 Q CA -0.993 54.808 55.803 -0.004 0.000 0.898 125 Q CB 1.591 30.327 28.738 -0.003 0.000 1.301 125 Q HN 1.308 nan 8.270 nan 0.000 0.469 126 G N -0.367 108.471 108.800 0.064 0.000 2.834 126 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 126 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 126 G C 0.348 175.461 174.900 0.355 0.000 0.974 126 G CA -0.143 44.998 45.100 0.068 0.000 0.826 126 G HN 0.492 nan 8.290 nan 0.000 0.584 127 L N 0.643 122.114 121.223 0.412 0.000 2.217 127 L HA 0.163 4.503 4.340 0.000 0.000 0.211 127 L C 0.561 177.525 176.870 0.157 0.000 1.107 127 L CA 0.424 55.436 54.840 0.287 0.000 0.783 127 L CB -0.210 41.964 42.059 0.191 0.000 0.919 127 L HN 0.052 nan 8.230 nan 0.000 0.442 128 D N 1.198 121.671 120.400 0.120 0.000 2.412 128 D HA 0.206 4.846 4.640 0.000 0.000 0.257 128 D C 1.170 177.502 176.300 0.052 0.000 1.217 128 D CA 1.128 55.169 54.000 0.068 0.000 0.897 128 D CB 0.595 41.423 40.800 0.048 0.000 1.132 128 D HN 0.296 nan 8.370 nan 0.000 0.493 129 G N 2.287 111.110 108.800 0.037 0.000 2.203 129 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 129 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 129 G C 1.010 175.922 174.900 0.021 0.000 1.012 129 G CA 0.447 45.556 45.100 0.016 0.000 0.749 129 G HN 0.514 nan 8.290 nan 0.000 0.512 130 L N 0.902 122.163 121.223 0.063 0.000 2.083 130 L HA 0.087 4.428 4.340 0.000 0.000 0.209 130 L C 2.679 179.583 176.870 0.057 0.000 1.083 130 L CA 3.011 57.911 54.840 0.099 0.000 0.752 130 L CB -0.810 41.350 42.059 0.168 0.000 0.899 130 L HN 0.383 nan 8.230 nan 0.000 0.433 131 S N -0.847 114.872 115.700 0.033 0.000 2.356 131 S HA -0.207 4.263 4.470 0.000 0.000 0.223 131 S C 1.846 176.440 174.600 -0.010 0.000 1.032 131 S CA 1.517 59.726 58.200 0.014 0.000 1.005 131 S CB -0.161 63.044 63.200 0.008 0.000 0.867 131 S HN 0.587 nan 8.310 nan 0.000 0.449 132 E N 0.974 121.158 120.200 -0.026 0.000 2.051 132 E HA -0.041 4.309 4.350 0.000 0.000 0.192 132 E C 2.393 178.925 176.600 -0.115 0.000 0.991 132 E CA 1.104 57.471 56.400 -0.055 0.000 0.799 132 E CB -0.196 29.472 29.700 -0.054 0.000 0.748 132 E HN 0.406 nan 8.360 nan 0.000 0.449 133 R N -0.356 120.054 120.500 -0.150 0.000 2.096 133 R HA -0.094 4.246 4.340 0.000 0.000 0.235 133 R C 2.345 178.402 176.300 -0.405 0.000 1.127 133 R CA 1.318 57.205 56.100 -0.357 0.000 0.968 133 R CB -0.565 29.576 30.300 -0.264 0.000 0.861 133 R HN 0.277 nan 8.270 nan 0.000 0.440 134 C N -0.214 119.033 119.300 -0.088 0.000 2.440 134 C HA -0.001 4.459 4.460 0.000 0.000 0.278 134 C C 2.885 177.897 174.990 0.037 0.000 1.295 134 C CA 0.663 59.721 59.018 0.067 0.000 1.738 134 C CB -0.793 27.004 27.740 0.095 0.000 1.987 134 C HN 0.578 nan 8.230 nan 0.000 0.492 135 A N -0.228 122.584 122.820 -0.013 0.000 1.933 135 A HA -0.234 4.086 4.320 0.000 0.000 0.218 135 A C 2.062 179.646 177.584 -0.000 0.000 1.175 135 A CA 2.071 54.108 52.037 -0.001 0.000 0.628 135 A CB -0.564 18.428 19.000 -0.013 0.000 0.814 135 A HN 0.578 nan 8.150 nan 0.000 0.444 136 Q N -1.161 118.603 119.800 -0.060 0.000 2.049 136 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 136 Q C 1.746 177.796 176.000 0.083 0.000 0.971 136 Q CA 1.794 57.575 55.803 -0.036 0.000 0.833 136 Q CB -0.580 28.078 28.738 -0.134 0.000 0.896 136 Q HN 0.659 nan 8.270 nan 0.000 0.434 137 Y N 0.485 120.829 120.300 0.073 0.000 2.207 137 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 137 Y C 2.186 178.088 175.900 0.004 0.000 1.156 137 Y CA 1.469 59.593 58.100 0.039 0.000 1.182 137 Y CB -0.634 37.842 38.460 0.027 0.000 0.979 137 Y HN 0.134 nan 8.280 nan 0.000 0.521 138 K N 0.833 121.339 120.400 0.176 0.000 2.057 138 K HA -0.141 4.179 4.320 0.000 0.000 0.207 138 K C 1.928 178.571 176.600 0.072 0.000 1.049 138 K CA 1.576 57.922 56.287 0.098 0.000 0.931 138 K CB -0.181 32.364 32.500 0.074 0.000 0.714 138 K HN 0.128 nan 8.250 nan 0.000 0.440 139 K N 0.086 120.529 120.400 0.072 0.000 2.097 139 K HA -0.104 4.216 4.320 0.000 0.000 0.206 139 K C 0.672 177.309 176.600 0.061 0.000 1.049 139 K CA 1.556 57.877 56.287 0.057 0.000 0.933 139 K CB -0.025 32.508 32.500 0.054 0.000 0.717 139 K HN 0.197 nan 8.250 nan 0.000 0.442 140 D N -1.025 119.427 120.400 0.087 0.000 2.319 140 D HA 0.083 4.723 4.640 0.000 0.000 0.230 140 D C 0.795 177.090 176.300 -0.008 0.000 1.094 140 D CA 0.576 54.613 54.000 0.062 0.000 0.856 140 D CB 0.760 41.635 40.800 0.125 0.000 0.915 140 D HN 0.402 nan 8.370 nan 0.000 0.517 141 G N -0.136 108.669 108.800 0.008 0.000 2.179 141 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 141 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 141 G C 0.544 175.425 174.900 -0.031 0.000 0.990 141 G CA -0.037 45.055 45.100 -0.014 0.000 0.646 141 G HN 0.589 nan 8.290 nan 0.000 0.517 142 A N 0.048 122.843 122.820 -0.043 0.000 2.354 142 A HA 0.643 4.963 4.320 0.000 0.000 0.269 142 A C 0.740 178.313 177.584 -0.019 0.000 1.109 142 A CA 0.584 52.563 52.037 -0.096 0.000 0.800 142 A CB 0.511 19.406 19.000 -0.175 0.000 1.045 142 A HN 0.129 nan 8.150 nan 0.000 0.489 143 D N -0.131 120.267 120.400 -0.003 0.000 2.500 143 D HA 0.218 4.858 4.640 0.000 0.000 0.218 143 D C -0.539 175.886 176.300 0.209 0.000 1.140 143 D CA 0.795 54.860 54.000 0.109 0.000 0.830 143 D CB 0.449 41.340 40.800 0.152 0.000 1.055 143 D HN 0.538 nan 8.370 nan 0.000 0.512 144 F N -0.045 119.911 119.950 0.010 0.000 2.645 144 F HA 0.775 5.302 4.527 0.000 0.000 0.310 144 F C -1.452 174.372 175.800 0.041 0.000 1.102 144 F CA -1.452 56.559 58.000 0.020 0.000 0.952 144 F CB 1.159 40.160 39.000 0.000 0.000 1.326 144 F HN -0.192 nan 8.300 nan 0.000 0.456 145 A N 2.160 125.101 122.820 0.201 0.000 2.387 145 A HA 0.854 5.174 4.320 0.000 0.000 0.303 145 A C -1.468 176.318 177.584 0.338 0.000 1.145 145 A CA -1.018 51.122 52.037 0.171 0.000 0.801 145 A CB 2.015 21.202 19.000 0.311 0.000 1.342 145 A HN 0.844 nan 8.150 nan 0.000 0.440 146 K N 0.580 121.136 120.400 0.259 0.000 2.482 146 K HA 0.384 4.705 4.320 0.000 0.000 0.251 146 K C -2.290 174.361 176.600 0.085 0.000 0.936 146 K CA -0.389 56.025 56.287 0.212 0.000 0.791 146 K CB 1.838 34.410 32.500 0.121 0.000 1.213 146 K HN 0.749 nan 8.250 nan 0.000 0.428 147 W N 5.748 126.852 121.300 -0.326 0.000 2.968 147 W HA 0.390 5.050 4.660 0.000 0.000 0.337 147 W C -1.680 174.637 176.519 -0.338 0.000 1.060 147 W CA -0.567 56.426 57.345 -0.586 0.000 1.240 147 W CB 1.312 29.775 29.460 -1.661 0.000 1.370 147 W HN 0.590 nan 8.180 nan 0.000 0.459 148 R N 4.963 125.327 120.500 -0.225 0.000 2.437 148 R HA 0.608 4.949 4.340 0.000 0.000 0.310 148 R C -1.101 175.160 176.300 -0.064 0.000 0.955 148 R CA -0.138 55.922 56.100 -0.067 0.000 0.851 148 R CB 1.300 31.548 30.300 -0.088 0.000 1.161 148 R HN 0.457 nan 8.270 nan 0.000 0.446 149 C N 3.395 122.735 119.300 0.067 0.000 2.391 149 C HA 0.653 5.113 4.460 0.000 0.000 0.339 149 C C -0.433 174.577 174.990 0.034 0.000 1.205 149 C CA -0.535 58.527 59.018 0.074 0.000 1.937 149 C CB 1.597 29.415 27.740 0.130 0.000 2.341 149 C HN 0.515 nan 8.230 nan 0.000 0.516 150 V N 4.639 124.572 119.914 0.031 0.000 2.531 150 V HA 0.545 4.665 4.120 0.000 0.000 0.301 150 V C -0.789 175.321 176.094 0.026 0.000 1.034 150 V CA -0.445 61.867 62.300 0.019 0.000 0.865 150 V CB 1.464 33.307 31.823 0.035 0.000 0.995 150 V HN 0.564 nan 8.190 nan 0.000 0.424 151 L N 4.515 125.748 121.223 0.017 0.000 2.333 151 L HA 0.763 5.103 4.340 0.000 0.000 0.269 151 L C -0.224 176.655 176.870 0.015 0.000 1.010 151 L CA -0.690 54.160 54.840 0.017 0.000 0.818 151 L CB 1.936 44.001 42.059 0.009 0.000 1.306 151 L HN 0.861 nan 8.230 nan 0.000 0.430 152 K N 0.845 121.256 120.400 0.018 0.000 2.477 152 K HA 0.729 5.049 4.320 0.000 0.000 0.255 152 K C -1.353 175.246 176.600 -0.002 0.000 0.952 152 K CA -0.711 55.588 56.287 0.020 0.000 0.826 152 K CB 2.267 34.796 32.500 0.047 0.000 1.331 152 K HN 0.405 nan 8.250 nan 0.000 0.437 153 I N 2.070 122.619 120.570 -0.035 0.000 2.312 153 I HA 0.463 4.633 4.170 0.000 0.000 0.290 153 I C 0.111 176.229 176.117 0.002 0.000 1.008 153 I CA -0.418 60.830 61.300 -0.087 0.000 1.226 153 I CB 1.444 39.228 38.000 -0.360 0.000 1.371 153 I HN 0.922 nan 8.210 nan 0.000 0.468 154 G N 3.548 112.355 108.800 0.012 0.000 2.727 154 G HA2 0.265 4.225 3.960 0.000 0.000 0.289 154 G HA3 0.265 4.225 3.960 0.000 0.000 0.289 154 G C 0.184 175.081 174.900 -0.005 0.000 1.418 154 G CA -0.285 44.835 45.100 0.034 0.000 0.818 154 G HN 0.516 nan 8.290 nan 0.000 0.486 155 E N -0.766 119.419 120.200 -0.025 0.000 2.233 155 E HA -0.154 4.196 4.350 0.000 0.000 0.199 155 E C 0.774 177.153 176.600 -0.368 0.000 1.004 155 E CA 1.913 58.215 56.400 -0.164 0.000 0.819 155 E CB -0.162 29.460 29.700 -0.130 0.000 0.738 155 E HN 0.617 nan 8.360 nan 0.000 0.478 156 H N -2.369 116.717 119.070 0.026 0.000 3.204 156 H HA 0.215 4.771 4.556 0.000 0.000 0.240 156 H C 0.462 175.805 175.328 0.025 0.000 1.259 156 H CA 0.383 56.446 56.048 0.025 0.000 0.991 156 H CB 0.629 30.405 29.762 0.023 0.000 2.583 156 H HN 0.002 nan 8.280 nan 0.000 0.638 157 T N 0.428 115.041 114.554 0.098 0.000 2.612 157 T HA -0.016 4.334 4.350 0.000 0.000 0.251 157 T C -1.444 173.291 174.700 0.058 0.000 1.090 157 T CA 0.200 62.342 62.100 0.071 0.000 1.198 157 T CB -0.975 67.920 68.868 0.044 0.000 0.878 157 T HN 0.139 nan 8.240 nan 0.000 0.401 158 P HA 0.231 nan 4.420 nan 0.000 0.240 158 P C -0.423 176.906 177.300 0.048 0.000 1.594 158 P CA 0.183 63.303 63.100 0.034 0.000 1.184 158 P CB -0.586 31.126 31.700 0.020 0.000 1.915 159 S N 1.585 117.316 115.700 0.052 0.000 2.549 159 S HA 0.302 4.772 4.470 0.000 0.000 0.279 159 S C 1.781 176.404 174.600 0.038 0.000 1.321 159 S CA -0.067 58.165 58.200 0.052 0.000 1.054 159 S CB 0.491 63.718 63.200 0.046 0.000 0.899 159 S HN 0.372 nan 8.310 nan 0.000 0.497 160 A N 5.241 128.083 122.820 0.037 0.000 1.884 160 A HA -0.155 4.165 4.320 0.000 0.000 0.219 160 A C 2.082 179.679 177.584 0.021 0.000 1.197 160 A CA 1.657 53.710 52.037 0.026 0.000 0.637 160 A CB -0.982 18.034 19.000 0.027 0.000 0.827 160 A HN 0.854 nan 8.150 nan 0.000 0.450 161 L N -0.978 120.259 121.223 0.022 0.000 2.051 161 L HA -0.288 4.052 4.340 0.000 0.000 0.214 161 L C 2.795 179.677 176.870 0.021 0.000 1.076 161 L CA 2.202 57.054 54.840 0.020 0.000 0.758 161 L CB -0.678 41.393 42.059 0.020 0.000 0.890 161 L HN 0.482 nan 8.230 nan 0.000 0.433 162 A N -0.198 122.636 122.820 0.024 0.000 1.897 162 A HA -0.163 4.157 4.320 0.000 0.000 0.215 162 A C 2.101 179.696 177.584 0.019 0.000 1.181 162 A CA 1.380 53.431 52.037 0.025 0.000 0.620 162 A CB -0.494 18.523 19.000 0.028 0.000 0.821 162 A HN 0.476 nan 8.150 nan 0.000 0.443 163 I N -0.765 119.813 120.570 0.014 0.000 2.202 163 I HA -0.263 3.907 4.170 0.000 0.000 0.242 163 I C 2.787 178.902 176.117 -0.002 0.000 1.091 163 I CA 1.687 62.989 61.300 0.003 0.000 1.368 163 I CB -0.296 37.704 38.000 0.001 0.000 1.058 163 I HN 0.438 nan 8.210 nan 0.000 0.410 164 M N 0.801 120.403 119.600 0.004 0.000 2.077 164 M HA -0.234 4.246 4.480 0.000 0.000 0.261 164 M C 2.245 178.546 176.300 0.002 0.000 1.070 164 M CA 2.107 57.409 55.300 0.003 0.000 1.125 164 M CB -0.497 32.109 32.600 0.010 0.000 1.339 164 M HN 0.116 nan 8.290 nan 0.000 0.409 165 E N 1.007 121.214 120.200 0.011 0.000 2.077 165 E HA -0.181 4.169 4.350 0.000 0.000 0.193 165 E C 1.632 178.241 176.600 0.015 0.000 0.989 165 E CA 1.962 58.372 56.400 0.017 0.000 0.800 165 E CB -0.509 29.207 29.700 0.027 0.000 0.746 165 E HN 0.562 nan 8.360 nan 0.000 0.452 166 N N -0.156 118.555 118.700 0.017 0.000 2.142 166 N HA -0.099 4.641 4.740 0.000 0.000 0.186 166 N C 1.667 177.165 175.510 -0.020 0.000 1.023 166 N CA 1.289 54.355 53.050 0.026 0.000 0.852 166 N CB -0.221 38.285 38.487 0.031 0.000 0.998 166 N HN 0.303 nan 8.380 nan 0.000 0.424 167 A N 1.289 124.083 122.820 -0.043 0.000 1.933 167 A HA -0.170 4.150 4.320 0.000 0.000 0.218 167 A C 2.091 179.589 177.584 -0.144 0.000 1.175 167 A CA 1.610 53.592 52.037 -0.091 0.000 0.628 167 A CB -0.697 18.259 19.000 -0.073 0.000 0.814 167 A HN 0.308 nan 8.150 nan 0.000 0.444 168 N N -0.607 118.027 118.700 -0.110 0.000 2.216 168 N HA -0.098 4.642 4.740 0.000 0.000 0.183 168 N C 1.445 176.802 175.510 -0.255 0.000 1.017 168 N CA 1.378 54.333 53.050 -0.160 0.000 0.861 168 N CB -0.201 38.271 38.487 -0.024 0.000 0.986 168 N HN 0.137 nan 8.380 nan 0.000 0.428 169 V N 0.184 120.005 119.914 -0.155 0.000 2.667 169 V HA 0.014 4.134 4.120 0.000 0.000 0.252 169 V C 1.910 177.765 176.094 -0.399 0.000 1.065 169 V CA 0.925 63.116 62.300 -0.182 0.000 1.083 169 V CB -0.281 31.554 31.823 0.021 0.000 0.692 169 V HN 0.350 nan 8.190 nan 0.000 0.468 170 L N -0.273 120.758 121.223 -0.319 0.000 2.156 170 L HA -0.039 4.301 4.340 0.000 0.000 0.208 170 L C 2.629 179.334 176.870 -0.276 0.000 1.095 170 L CA 1.403 56.053 54.840 -0.316 0.000 0.770 170 L CB -0.567 41.388 42.059 -0.174 0.000 0.914 170 L HN 0.411 nan 8.230 nan 0.000 0.439 171 A N -0.568 122.014 122.820 -0.397 0.000 1.929 171 A HA -0.122 4.198 4.320 0.000 0.000 0.216 171 A C 2.344 179.620 177.584 -0.514 0.000 1.176 171 A CA 0.878 52.609 52.037 -0.510 0.000 0.628 171 A CB -0.268 18.229 19.000 -0.839 0.000 0.816 171 A HN 0.190 nan 8.150 nan 0.000 0.444 172 R N -1.275 118.918 120.500 -0.512 0.000 2.075 172 R HA -0.128 4.212 4.340 0.000 0.000 0.232 172 R C 2.101 178.244 176.300 -0.262 0.000 1.126 172 R CA 1.778 57.708 56.100 -0.284 0.000 0.963 172 R CB -1.013 29.169 30.300 -0.197 0.000 0.858 172 R HN 0.792 nan 8.270 nan 0.000 0.435 173 Y N 0.774 120.747 120.300 -0.544 0.000 2.200 173 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 173 Y C 2.080 177.796 175.900 -0.306 0.000 1.137 173 Y CA 1.253 59.000 58.100 -0.588 0.000 1.163 173 Y CB -0.449 37.245 38.460 -1.277 0.000 0.988 173 Y HN 0.011 nan 8.280 nan 0.000 0.518 174 A N -0.318 122.039 122.820 -0.772 0.000 1.898 174 A HA -0.157 4.163 4.320 0.000 0.000 0.216 174 A C 2.518 179.880 177.584 -0.369 0.000 1.181 174 A CA 1.778 53.396 52.037 -0.698 0.000 0.620 174 A CB -1.409 17.357 19.000 -0.390 0.000 0.819 174 A HN 0.551 nan 8.150 nan 0.000 0.442 175 S N -0.432 115.122 115.700 -0.242 0.000 2.368 175 S HA -0.116 4.354 4.470 0.000 0.000 0.225 175 S C 1.903 176.448 174.600 -0.093 0.000 1.030 175 S CA 1.457 59.595 58.200 -0.103 0.000 0.999 175 S CB -0.487 62.697 63.200 -0.027 0.000 0.844 175 S HN 0.471 nan 8.310 nan 0.000 0.459 176 I N 0.660 121.157 120.570 -0.121 0.000 2.252 176 I HA -0.183 3.987 4.170 0.000 0.000 0.245 176 I C 2.594 178.671 176.117 -0.068 0.000 1.102 176 I CA 0.875 62.134 61.300 -0.068 0.000 1.385 176 I CB -0.415 37.560 38.000 -0.042 0.000 1.064 176 I HN 0.410 nan 8.210 nan 0.000 0.414 177 C N 0.238 119.455 119.300 -0.138 0.000 2.432 177 C HA -0.167 4.293 4.460 0.000 0.000 0.277 177 C C 2.845 177.804 174.990 -0.052 0.000 1.249 177 C CA 0.863 59.824 59.018 -0.094 0.000 1.725 177 C CB -0.993 26.628 27.740 -0.199 0.000 2.028 177 C HN 0.501 nan 8.230 nan 0.000 0.477 178 Q N -0.298 119.460 119.800 -0.071 0.000 2.181 178 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 178 Q C 2.182 178.181 176.000 -0.001 0.000 0.980 178 Q CA 1.133 56.929 55.803 -0.013 0.000 0.862 178 Q CB -0.271 28.471 28.738 0.006 0.000 0.905 178 Q HN 0.660 nan 8.270 nan 0.000 0.429 179 Q N 0.016 119.809 119.800 -0.011 0.000 2.369 179 Q HA -0.012 4.328 4.340 0.000 0.000 0.206 179 Q C 0.732 176.732 176.000 0.001 0.000 0.963 179 Q CA 0.769 56.569 55.803 -0.005 0.000 0.894 179 Q CB 0.173 28.909 28.738 -0.005 0.000 0.965 179 Q HN 0.408 nan 8.270 nan 0.000 0.475 180 N N -0.911 117.793 118.700 0.007 0.000 2.235 180 N HA 0.111 4.851 4.740 0.000 0.000 0.231 180 N C 0.242 175.769 175.510 0.029 0.000 1.177 180 N CA 0.577 53.638 53.050 0.018 0.000 0.874 180 N CB 1.469 39.972 38.487 0.025 0.000 1.097 180 N HN 0.219 nan 8.380 nan 0.000 0.518 181 G N 1.609 110.425 108.800 0.027 0.000 2.176 181 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 181 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 181 G C -0.087 174.847 174.900 0.057 0.000 1.024 181 G CA 0.005 45.129 45.100 0.039 0.000 0.755 181 G HN 0.336 nan 8.290 nan 0.000 0.507 182 I N 0.362 120.965 120.570 0.055 0.000 2.406 182 I HA 0.332 4.502 4.170 0.000 0.000 0.290 182 I C 0.550 176.707 176.117 0.067 0.000 0.999 182 I CA -1.144 60.202 61.300 0.076 0.000 1.124 182 I CB 2.100 40.149 38.000 0.082 0.000 1.289 182 I HN -0.128 nan 8.210 nan 0.000 0.441 183 V N 9.242 129.223 119.914 0.112 0.000 2.397 183 V HA 0.139 4.259 4.120 0.000 0.000 0.262 183 V C -1.998 174.157 176.094 0.103 0.000 1.047 183 V CA -1.335 61.016 62.300 0.085 0.000 1.003 183 V CB 0.201 32.070 31.823 0.077 0.000 1.037 183 V HN 0.522 nan 8.190 nan 0.000 0.480 184 P HA 0.256 nan 4.420 nan 0.000 0.276 184 P C -0.311 177.056 177.300 0.112 0.000 1.235 184 P CA -0.013 63.083 63.100 -0.008 0.000 0.772 184 P CB 0.649 32.134 31.700 -0.357 0.000 0.871 185 I N 3.667 124.404 120.570 0.278 0.000 2.312 185 I HA 0.130 4.300 4.170 0.000 0.000 0.291 185 I C 0.180 176.451 176.117 0.258 0.000 1.031 185 I CA -0.807 60.608 61.300 0.192 0.000 1.293 185 I CB 1.153 39.269 38.000 0.193 0.000 1.403 185 I HN -0.018 nan 8.210 nan 0.000 0.484 186 V N 6.961 126.961 119.914 0.143 0.000 2.408 186 V HA 0.101 4.221 4.120 0.000 0.000 0.267 186 V C 0.511 176.638 176.094 0.055 0.000 1.047 186 V CA -0.205 62.168 62.300 0.123 0.000 0.937 186 V CB 1.040 32.855 31.823 -0.013 0.000 0.999 186 V HN 0.718 nan 8.190 nan 0.000 0.472 187 E N 7.567 127.813 120.200 0.077 0.000 2.751 187 E HA 0.314 4.664 4.350 0.000 0.000 0.219 187 E C -2.537 174.092 176.600 0.047 0.000 1.060 187 E CA -1.962 54.470 56.400 0.054 0.000 0.893 187 E CB 1.126 30.863 29.700 0.062 0.000 1.300 187 E HN 0.456 nan 8.360 nan 0.000 0.433 188 P HA 0.044 nan 4.420 nan 0.000 0.263 188 P C -0.839 176.475 177.300 0.025 0.000 1.601 188 P CA 0.130 63.239 63.100 0.014 0.000 1.161 188 P CB 0.050 31.741 31.700 -0.016 0.000 1.730 189 E N 3.320 123.538 120.200 0.029 0.000 2.130 189 E HA 0.249 4.599 4.350 0.000 0.000 0.284 189 E C -0.669 175.942 176.600 0.018 0.000 1.018 189 E CA -0.766 55.654 56.400 0.033 0.000 0.817 189 E CB 0.283 29.997 29.700 0.023 0.000 1.078 189 E HN 0.243 nan 8.360 nan 0.000 0.396 190 I N 5.468 126.054 120.570 0.028 0.000 2.301 190 I HA 0.064 4.234 4.170 0.000 0.000 0.292 190 I C -0.243 175.892 176.117 0.029 0.000 1.046 190 I CA -0.474 60.836 61.300 0.016 0.000 1.282 190 I CB 0.629 38.633 38.000 0.007 0.000 1.409 190 I HN 0.521 nan 8.210 nan 0.000 0.484 191 L N 10.710 131.944 121.223 0.020 0.000 2.490 191 L HA 0.119 4.459 4.340 0.000 0.000 0.274 191 L C -1.198 175.737 176.870 0.108 0.000 1.201 191 L CA -1.132 53.728 54.840 0.032 0.000 0.869 191 L CB -0.044 42.032 42.059 0.027 0.000 1.123 191 L HN 0.427 nan 8.230 nan 0.000 0.484 192 P HA -0.061 nan 4.420 nan 0.000 0.230 192 P C -0.238 177.181 177.300 0.199 0.000 1.158 192 P CA 0.470 63.669 63.100 0.165 0.000 0.769 192 P CB -0.008 31.745 31.700 0.088 0.000 0.807 193 D N 0.737 121.246 120.400 0.181 0.000 2.419 193 D HA 0.284 4.924 4.640 0.000 0.000 0.236 193 D C 1.210 177.649 176.300 0.231 0.000 1.165 193 D CA 1.355 55.460 54.000 0.175 0.000 0.882 193 D CB 0.406 41.290 40.800 0.139 0.000 1.201 193 D HN 0.124 nan 8.370 nan 0.000 0.443 194 G N 1.602 110.494 108.800 0.153 0.000 2.612 194 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 194 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 194 G C -0.376 174.512 174.900 -0.020 0.000 1.274 194 G CA -0.230 44.959 45.100 0.148 0.000 0.849 194 G HN 0.600 nan 8.290 nan 0.000 0.595 195 D N -0.548 119.852 120.400 0.000 0.000 2.615 195 D HA 0.133 4.773 4.640 0.000 0.000 0.236 195 D C 0.975 177.243 176.300 -0.054 0.000 1.233 195 D CA 0.015 53.971 54.000 -0.073 0.000 0.829 195 D CB -0.663 40.121 40.800 -0.026 0.000 1.024 195 D HN 0.875 nan 8.370 nan 0.000 0.490 196 H N -0.347 118.744 119.070 0.035 0.000 2.615 196 H HA 0.344 4.901 4.556 0.000 0.000 0.363 196 H C -0.154 175.199 175.328 0.042 0.000 1.148 196 H CA -0.408 55.659 56.048 0.031 0.000 1.401 196 H CB 0.897 30.672 29.762 0.022 0.000 1.461 196 H HN 0.056 nan 8.280 nan 0.000 0.588 197 D N 1.398 121.886 120.400 0.147 0.000 2.506 197 D HA 0.025 4.665 4.640 0.000 0.000 0.272 197 D C 1.580 177.862 176.300 -0.031 0.000 1.214 197 D CA -0.903 53.155 54.000 0.096 0.000 1.067 197 D CB 0.842 41.765 40.800 0.205 0.000 1.117 197 D HN 0.498 nan 8.370 nan 0.000 0.578 198 L N -0.835 120.165 121.223 -0.372 0.000 1.989 198 L HA -0.197 4.143 4.340 0.000 0.000 0.211 198 L C 2.017 178.784 176.870 -0.172 0.000 1.071 198 L CA 1.616 56.165 54.840 -0.484 0.000 0.749 198 L CB -0.286 41.169 42.059 -1.006 0.000 0.890 198 L HN 0.313 nan 8.230 nan 0.000 0.431 199 K N -0.352 119.985 120.400 -0.105 0.000 2.097 199 K HA -0.147 4.173 4.320 0.000 0.000 0.205 199 K C 2.056 178.681 176.600 0.041 0.000 1.050 199 K CA 1.028 57.309 56.287 -0.011 0.000 0.938 199 K CB -0.432 32.074 32.500 0.009 0.000 0.718 199 K HN 0.251 nan 8.250 nan 0.000 0.442 200 R N 0.007 120.534 120.500 0.045 0.000 2.096 200 R HA -0.116 4.224 4.340 0.000 0.000 0.235 200 R C 2.441 178.773 176.300 0.054 0.000 1.127 200 R CA 1.375 57.509 56.100 0.056 0.000 0.968 200 R CB -0.502 29.832 30.300 0.056 0.000 0.861 200 R HN 0.275 nan 8.270 nan 0.000 0.440 201 C N 0.481 119.809 119.300 0.048 0.000 2.440 201 C HA -0.065 4.395 4.460 0.000 0.000 0.278 201 C C 2.697 177.705 174.990 0.030 0.000 1.295 201 C CA 0.883 59.909 59.018 0.014 0.000 1.738 201 C CB -0.671 27.120 27.740 0.084 0.000 1.987 201 C HN 0.513 nan 8.230 nan 0.000 0.492 202 Q N -1.368 118.457 119.800 0.042 0.000 2.079 202 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 202 Q C 2.086 178.131 176.000 0.075 0.000 0.974 202 Q CA 2.018 57.849 55.803 0.048 0.000 0.840 202 Q CB -0.486 28.277 28.738 0.042 0.000 0.898 202 Q HN 0.853 nan 8.270 nan 0.000 0.430 203 Y N 0.321 120.614 120.300 -0.012 0.000 2.114 203 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 203 Y C 2.031 177.925 175.900 -0.009 0.000 1.143 203 Y CA 1.704 59.801 58.100 -0.006 0.000 1.135 203 Y CB -0.338 38.116 38.460 -0.009 0.000 0.980 203 Y HN -0.062 nan 8.280 nan 0.000 0.499 204 V N -0.521 119.442 119.914 0.083 0.000 2.343 204 V HA -0.322 3.798 4.120 0.000 0.000 0.247 204 V C 2.244 178.300 176.094 -0.064 0.000 1.051 204 V CA 2.430 64.722 62.300 -0.014 0.000 1.036 204 V CB -1.134 30.692 31.823 0.003 0.000 0.654 204 V HN 0.487 nan 8.190 nan 0.000 0.451 205 T N -0.529 114.007 114.554 -0.031 0.000 2.788 205 T HA -0.209 4.141 4.350 0.000 0.000 0.268 205 T C 1.803 176.481 174.700 -0.037 0.000 1.044 205 T CA 1.639 63.728 62.100 -0.017 0.000 1.139 205 T CB -0.219 68.658 68.868 0.015 0.000 0.867 205 T HN 0.583 nan 8.240 nan 0.000 0.454 206 E N 0.467 120.624 120.200 -0.072 0.000 2.072 206 E HA -0.102 4.248 4.350 0.000 0.000 0.191 206 E C 2.387 178.910 176.600 -0.128 0.000 0.985 206 E CA 0.698 57.046 56.400 -0.088 0.000 0.801 206 E CB 0.058 29.694 29.700 -0.107 0.000 0.750 206 E HN 0.170 nan 8.360 nan 0.000 0.452 207 K N 0.482 120.747 120.400 -0.225 0.000 2.057 207 K HA -0.074 4.246 4.320 0.000 0.000 0.206 207 K C 2.188 178.731 176.600 -0.094 0.000 1.050 207 K CA 0.615 56.778 56.287 -0.206 0.000 0.935 207 K CB -0.599 31.726 32.500 -0.293 0.000 0.715 207 K HN 0.043 nan 8.250 nan 0.000 0.439 208 V N 1.479 121.350 119.914 -0.072 0.000 2.307 208 V HA -0.209 3.911 4.120 0.000 0.000 0.245 208 V C 2.328 178.411 176.094 -0.017 0.000 1.045 208 V CA 1.242 63.520 62.300 -0.037 0.000 1.024 208 V CB -0.379 31.428 31.823 -0.026 0.000 0.651 208 V HN 0.114 nan 8.190 nan 0.000 0.449 209 L N 0.316 121.543 121.223 0.007 0.000 2.131 209 L HA -0.088 4.252 4.340 0.000 0.000 0.210 209 L C 2.592 179.547 176.870 0.142 0.000 1.092 209 L CA 2.211 57.099 54.840 0.079 0.000 0.759 209 L CB -1.724 40.393 42.059 0.097 0.000 0.903 209 L HN 0.342 nan 8.230 nan 0.000 0.435 210 A N -0.683 122.178 122.820 0.067 0.000 1.898 210 A HA -0.114 4.206 4.320 0.000 0.000 0.216 210 A C 2.506 180.126 177.584 0.060 0.000 1.181 210 A CA 1.696 53.775 52.037 0.070 0.000 0.620 210 A CB -0.692 18.314 19.000 0.010 0.000 0.819 210 A HN 0.381 nan 8.150 nan 0.000 0.442 211 A N -0.584 122.245 122.820 0.014 0.000 1.902 211 A HA 0.014 4.334 4.320 0.000 0.000 0.217 211 A C 2.228 179.792 177.584 -0.033 0.000 1.181 211 A CA 1.745 53.778 52.037 -0.006 0.000 0.623 211 A CB -0.934 18.054 19.000 -0.020 0.000 0.818 211 A HN 0.376 nan 8.150 nan 0.000 0.443 212 V N -1.596 118.274 119.914 -0.072 0.000 2.343 212 V HA -0.285 3.835 4.120 0.000 0.000 0.247 212 V C 2.337 178.242 176.094 -0.315 0.000 1.051 212 V CA 2.021 64.195 62.300 -0.210 0.000 1.036 212 V CB -0.975 30.676 31.823 -0.285 0.000 0.654 212 V HN 0.687 nan 8.190 nan 0.000 0.451 213 Y N -0.123 120.158 120.300 -0.032 0.000 2.395 213 Y HA -0.109 4.441 4.550 0.000 0.000 0.293 213 Y C 2.437 178.333 175.900 -0.007 0.000 1.123 213 Y CA 1.444 59.530 58.100 -0.023 0.000 1.227 213 Y CB -0.083 38.364 38.460 -0.020 0.000 1.012 213 Y HN 0.136 nan 8.280 nan 0.000 0.552 214 K N 0.991 121.449 120.400 0.096 0.000 2.057 214 K HA -0.078 4.242 4.320 0.000 0.000 0.206 214 K C 2.125 178.748 176.600 0.038 0.000 1.050 214 K CA 1.453 57.779 56.287 0.065 0.000 0.935 214 K CB -0.693 31.835 32.500 0.046 0.000 0.715 214 K HN 0.150 nan 8.250 nan 0.000 0.439 215 A N 0.661 123.482 122.820 0.001 0.000 1.883 215 A HA -0.123 4.197 4.320 0.000 0.000 0.217 215 A C 2.035 179.633 177.584 0.024 0.000 1.186 215 A CA 1.631 53.677 52.037 0.014 0.000 0.624 215 A CB -0.764 18.191 19.000 -0.074 0.000 0.822 215 A HN 0.284 nan 8.150 nan 0.000 0.444 216 L N -0.070 121.111 121.223 -0.071 0.000 2.081 216 L HA -0.151 4.189 4.340 0.000 0.000 0.212 216 L C 2.854 179.747 176.870 0.040 0.000 1.080 216 L CA 2.202 57.002 54.840 -0.066 0.000 0.754 216 L CB -1.050 40.929 42.059 -0.133 0.000 0.893 216 L HN 0.483 nan 8.230 nan 0.000 0.433 217 S N -1.041 114.697 115.700 0.064 0.000 2.355 217 S HA -0.166 4.304 4.470 0.000 0.000 0.222 217 S C 1.731 176.356 174.600 0.041 0.000 1.031 217 S CA 1.243 59.494 58.200 0.086 0.000 0.993 217 S CB -0.190 63.064 63.200 0.091 0.000 0.859 217 S HN 0.446 nan 8.310 nan 0.000 0.453 218 D N 0.611 121.012 120.400 0.002 0.000 2.123 218 D HA -0.096 4.544 4.640 0.000 0.000 0.196 218 D C 1.545 177.609 176.300 -0.395 0.000 0.992 218 D CA 1.177 55.101 54.000 -0.126 0.000 0.833 218 D CB -0.559 40.200 40.800 -0.068 0.000 0.954 218 D HN 0.605 nan 8.370 nan 0.000 0.455 219 H N -0.694 118.205 119.070 -0.286 0.000 2.547 219 H HA 0.036 4.592 4.556 0.000 0.000 0.266 219 H C 0.007 175.187 175.328 -0.247 0.000 0.988 219 H CA 0.405 56.262 56.048 -0.318 0.000 1.147 219 H CB 0.047 29.706 29.762 -0.172 0.000 1.365 219 H HN 0.454 nan 8.280 nan 0.000 0.589 220 H N -0.911 118.207 119.070 0.080 0.000 2.899 220 H HA -0.145 4.411 4.556 0.000 0.000 0.282 220 H C 0.550 175.922 175.328 0.073 0.000 1.198 220 H CA 0.244 56.328 56.048 0.060 0.000 1.140 220 H CB -2.157 27.624 29.762 0.031 0.000 1.317 220 H HN 0.456 nan 8.280 nan 0.000 0.375 221 I N -2.143 118.524 120.570 0.161 0.000 2.779 221 I HA 0.173 4.343 4.170 0.000 0.000 0.285 221 I C 0.461 176.680 176.117 0.170 0.000 1.134 221 I CA -0.625 60.747 61.300 0.121 0.000 1.398 221 I CB 0.485 38.502 38.000 0.027 0.000 1.404 221 I HN 0.126 nan 8.210 nan 0.000 0.587 222 Y N 6.346 126.664 120.300 0.029 0.000 2.535 222 Y HA 0.323 4.873 4.550 0.000 0.000 0.349 222 Y C 0.459 176.377 175.900 0.029 0.000 0.992 222 Y CA -0.640 57.479 58.100 0.032 0.000 1.248 222 Y CB 0.752 39.224 38.460 0.020 0.000 1.124 222 Y HN 0.698 nan 8.280 nan 0.000 0.520 223 L N 4.105 125.220 121.223 -0.180 0.000 2.021 223 L HA -0.242 4.098 4.340 0.000 0.000 0.215 223 L C 1.924 178.584 176.870 -0.349 0.000 1.074 223 L CA 1.832 56.571 54.840 -0.169 0.000 0.760 223 L CB -0.739 41.286 42.059 -0.057 0.000 0.889 223 L HN 0.653 nan 8.230 nan 0.000 0.433 224 E N -0.985 118.816 120.200 -0.665 0.000 2.267 224 E HA -0.115 4.235 4.350 0.000 0.000 0.197 224 E C 1.634 177.938 176.600 -0.494 0.000 0.998 224 E CA 1.059 57.111 56.400 -0.581 0.000 0.830 224 E CB -0.392 28.930 29.700 -0.630 0.000 0.751 224 E HN 0.462 nan 8.360 nan 0.000 0.491 225 G N 0.523 108.977 108.800 -0.577 0.000 3.949 225 G HA2 0.202 4.162 3.960 0.000 0.000 0.295 225 G HA3 0.202 4.162 3.960 0.000 0.000 0.295 225 G C -0.249 174.591 174.900 -0.099 0.000 1.286 225 G CA 0.224 45.245 45.100 -0.131 0.000 1.171 225 G HN 0.182 nan 8.290 nan 0.000 0.586 226 T N -2.652 111.811 114.554 -0.152 0.000 2.868 226 T HA 0.710 5.060 4.350 0.000 0.000 0.306 226 T C -1.562 173.062 174.700 -0.127 0.000 1.224 226 T CA -0.830 61.206 62.100 -0.106 0.000 1.012 226 T CB 2.426 71.246 68.868 -0.081 0.000 1.221 226 T HN -0.110 nan 8.240 nan 0.000 0.499 227 L N 1.255 122.415 121.223 -0.104 0.000 2.370 227 L HA 0.797 5.137 4.340 0.000 0.000 0.266 227 L C -0.941 175.870 176.870 -0.099 0.000 1.002 227 L CA -1.104 53.654 54.840 -0.137 0.000 0.818 227 L CB 1.738 43.694 42.059 -0.172 0.000 1.325 227 L HN 0.868 nan 8.230 nan 0.000 0.418 228 L N 2.517 123.653 121.223 -0.145 0.000 2.322 228 L HA 0.524 4.864 4.340 0.000 0.000 0.281 228 L C -0.193 176.570 176.870 -0.178 0.000 1.014 228 L CA -0.149 54.614 54.840 -0.128 0.000 0.815 228 L CB 1.122 43.103 42.059 -0.130 0.000 1.247 228 L HN 0.651 nan 8.230 nan 0.000 0.421 229 K N 6.232 126.571 120.400 -0.101 0.000 2.961 229 K HA 0.468 4.789 4.320 0.000 0.000 0.187 229 K C -2.566 174.023 176.600 -0.018 0.000 1.110 229 K CA -1.618 54.624 56.287 -0.074 0.000 0.968 229 K CB 0.465 32.970 32.500 0.008 0.000 1.287 229 K HN 0.384 nan 8.250 nan 0.000 0.578 230 P HA 0.039 nan 4.420 nan 0.000 0.277 230 P C -1.015 176.406 177.300 0.201 0.000 1.276 230 P CA -0.389 62.740 63.100 0.048 0.000 0.788 230 P CB 0.439 32.153 31.700 0.022 0.000 1.114 231 N N -0.081 118.742 118.700 0.204 0.000 2.508 231 N HA 0.226 4.966 4.740 0.000 0.000 0.285 231 N C -0.112 175.559 175.510 0.268 0.000 1.144 231 N CA -0.405 52.783 53.050 0.230 0.000 0.978 231 N CB 0.539 39.108 38.487 0.135 0.000 1.180 231 N HN 0.315 nan 8.380 nan 0.000 0.484 232 M N 0.498 120.202 119.600 0.173 0.000 2.228 232 M HA 0.129 4.609 4.480 0.000 0.000 0.326 232 M C -0.039 176.278 176.300 0.027 0.000 1.122 232 M CA -0.650 54.653 55.300 0.004 0.000 1.161 232 M CB 0.963 33.450 32.600 -0.188 0.000 1.437 232 M HN 0.208 nan 8.290 nan 0.000 0.465 233 V N 2.045 121.962 119.914 0.004 0.000 2.405 233 V HA 0.269 4.389 4.120 0.000 0.000 0.264 233 V C 0.341 176.412 176.094 -0.039 0.000 1.048 233 V CA -0.134 62.166 62.300 0.001 0.000 0.966 233 V CB -0.074 31.749 31.823 -0.001 0.000 1.015 233 V HN 0.989 nan 8.190 nan 0.000 0.477 234 T N 4.287 118.829 114.554 -0.020 0.000 2.896 234 T HA 0.685 5.036 4.350 0.000 0.000 0.297 234 T C -3.037 171.633 174.700 -0.050 0.000 1.108 234 T CA -2.287 59.783 62.100 -0.050 0.000 1.004 234 T CB 2.577 71.440 68.868 -0.007 0.000 1.159 234 T HN 0.314 nan 8.240 nan 0.000 0.499 235 P HA 0.335 nan 4.420 nan 0.000 0.272 235 P C 0.616 177.818 177.300 -0.164 0.000 1.240 235 P CA -0.036 62.999 63.100 -0.109 0.000 0.791 235 P CB -0.062 31.664 31.700 0.043 0.000 0.978 236 G N -0.617 107.858 108.800 -0.542 0.000 2.544 236 G HA2 -0.050 3.910 3.960 0.000 0.000 0.242 236 G HA3 -0.050 3.910 3.960 0.000 0.000 0.242 236 G C 0.965 175.748 174.900 -0.195 0.000 1.247 236 G CA -0.136 44.555 45.100 -0.682 0.000 0.840 236 G HN 0.729 nan 8.290 nan 0.000 0.578 237 H N 1.051 120.036 119.070 -0.142 0.000 2.518 237 H HA -0.040 4.517 4.556 0.000 0.000 0.289 237 H C 1.957 177.250 175.328 -0.059 0.000 1.051 237 H CA 1.284 57.292 56.048 -0.066 0.000 1.280 237 H CB 0.281 30.026 29.762 -0.027 0.000 1.380 237 H HN 0.429 nan 8.280 nan 0.000 0.566 238 A N 0.320 123.020 122.820 -0.200 0.000 2.390 238 A HA 0.148 4.468 4.320 0.000 0.000 0.232 238 A C 0.856 178.352 177.584 -0.146 0.000 1.233 238 A CA -0.120 51.793 52.037 -0.207 0.000 0.907 238 A CB -0.565 18.388 19.000 -0.080 0.000 0.967 238 A HN 0.435 nan 8.150 nan 0.000 0.512 239 C N 1.779 120.996 119.300 -0.138 0.000 2.632 239 C HA 0.378 4.838 4.460 0.000 0.000 0.415 239 C C 2.027 176.978 174.990 -0.064 0.000 1.332 239 C CA 0.737 59.712 59.018 -0.071 0.000 1.874 239 C CB -0.272 27.456 27.740 -0.020 0.000 2.596 239 C HN 0.608 nan 8.230 nan 0.000 0.590 240 T N 2.724 117.244 114.554 -0.057 0.000 3.081 240 T HA 0.058 4.408 4.350 0.000 0.000 0.255 240 T C 0.534 175.174 174.700 -0.101 0.000 1.113 240 T CA 0.514 62.568 62.100 -0.077 0.000 1.082 240 T CB -0.141 68.686 68.868 -0.067 0.000 0.939 240 T HN 0.856 nan 8.240 nan 0.000 0.506 241 Q N 1.551 121.291 119.800 -0.101 0.000 2.288 241 Q HA 0.342 4.682 4.340 0.000 0.000 0.254 241 Q C -0.257 175.488 176.000 -0.426 0.000 0.932 241 Q CA -0.414 55.231 55.803 -0.263 0.000 0.902 241 Q CB 0.970 29.559 28.738 -0.249 0.000 1.203 241 Q HN 0.134 nan 8.270 nan 0.000 0.415 242 K N 2.154 122.228 120.400 -0.544 0.000 2.118 242 K HA 0.508 4.828 4.320 0.000 0.000 0.267 242 K C -0.745 175.348 176.600 -0.845 0.000 0.991 242 K CA -0.141 55.868 56.287 -0.463 0.000 0.916 242 K CB 0.755 33.087 32.500 -0.279 0.000 1.041 242 K HN 0.428 nan 8.250 nan 0.000 0.455 243 F N -0.543 119.354 119.950 -0.089 0.000 2.591 243 F HA 0.154 4.681 4.527 0.000 0.000 0.309 243 F C 0.722 176.430 175.800 -0.152 0.000 1.098 243 F CA -0.939 57.007 58.000 -0.089 0.000 0.937 243 F CB 1.792 40.755 39.000 -0.062 0.000 1.250 243 F HN 0.465 nan 8.300 nan 0.000 0.447 244 S N 0.463 116.187 115.700 0.039 0.000 2.645 244 S HA 0.226 4.696 4.470 0.000 0.000 0.266 244 S C 0.703 175.244 174.600 -0.099 0.000 1.258 244 S CA -0.500 57.634 58.200 -0.109 0.000 0.990 244 S CB 0.603 63.781 63.200 -0.036 0.000 0.967 244 S HN 0.693 nan 8.310 nan 0.000 0.556 245 H N 0.121 119.219 119.070 0.047 0.000 2.495 245 H HA 0.140 4.697 4.556 0.000 0.000 0.287 245 H C 1.485 176.828 175.328 0.024 0.000 1.033 245 H CA 0.986 57.051 56.048 0.028 0.000 1.307 245 H CB 0.048 29.823 29.762 0.021 0.000 1.401 245 H HN 0.656 nan 8.280 nan 0.000 0.555 246 E N 0.770 121.045 120.200 0.125 0.000 2.385 246 E HA -0.042 4.308 4.350 0.000 0.000 0.194 246 E C 1.719 178.359 176.600 0.067 0.000 1.013 246 E CA 0.075 56.527 56.400 0.087 0.000 0.866 246 E CB 0.412 30.156 29.700 0.072 0.000 0.832 246 E HN 0.585 nan 8.360 nan 0.000 0.500 247 E N 0.397 120.640 120.200 0.072 0.000 2.072 247 E HA -0.170 4.180 4.350 0.000 0.000 0.191 247 E C 2.202 178.816 176.600 0.024 0.000 0.985 247 E CA 1.200 57.644 56.400 0.073 0.000 0.801 247 E CB -0.088 29.705 29.700 0.155 0.000 0.750 247 E HN 0.254 nan 8.360 nan 0.000 0.452 248 I N -1.332 119.254 120.570 0.026 0.000 2.500 248 I HA 0.007 4.178 4.170 0.000 0.000 0.252 248 I C 2.141 178.253 176.117 -0.009 0.000 1.142 248 I CA 1.253 62.542 61.300 -0.017 0.000 1.451 248 I CB -0.126 37.876 38.000 0.004 0.000 1.093 248 I HN -0.101 nan 8.210 nan 0.000 0.430 249 A N 0.866 123.698 122.820 0.021 0.000 1.898 249 A HA -0.122 4.198 4.320 0.000 0.000 0.216 249 A C 2.326 179.930 177.584 0.033 0.000 1.181 249 A CA 2.169 54.215 52.037 0.015 0.000 0.620 249 A CB -0.779 18.245 19.000 0.041 0.000 0.819 249 A HN 0.554 nan 8.150 nan 0.000 0.442 250 M N 0.395 120.019 119.600 0.040 0.000 2.086 250 M HA -0.003 4.477 4.480 0.000 0.000 0.261 250 M C 2.145 178.471 176.300 0.043 0.000 1.067 250 M CA 1.750 57.078 55.300 0.047 0.000 1.116 250 M CB -0.755 31.872 32.600 0.045 0.000 1.348 250 M HN 0.360 nan 8.290 nan 0.000 0.407 251 A N -1.329 121.504 122.820 0.021 0.000 1.933 251 A HA -0.146 4.174 4.320 0.000 0.000 0.218 251 A C 2.192 179.793 177.584 0.029 0.000 1.175 251 A CA 2.295 54.338 52.037 0.010 0.000 0.628 251 A CB -1.335 17.642 19.000 -0.038 0.000 0.814 251 A HN 0.583 nan 8.150 nan 0.000 0.444 252 T N -0.611 113.959 114.554 0.028 0.000 2.732 252 T HA -0.071 4.279 4.350 0.000 0.000 0.261 252 T C 1.852 176.621 174.700 0.114 0.000 1.040 252 T CA 1.549 63.681 62.100 0.053 0.000 1.145 252 T CB -0.358 68.503 68.868 -0.013 0.000 0.866 252 T HN 0.141 nan 8.240 nan 0.000 0.427 253 V N 1.769 121.758 119.914 0.126 0.000 2.667 253 V HA -0.133 3.987 4.120 0.000 0.000 0.252 253 V C 2.702 178.899 176.094 0.172 0.000 1.065 253 V CA 1.655 64.069 62.300 0.191 0.000 1.083 253 V CB -1.109 30.828 31.823 0.190 0.000 0.692 253 V HN 0.543 nan 8.190 nan 0.000 0.468 254 T N 0.816 115.440 114.554 0.116 0.000 2.643 254 T HA -0.166 4.184 4.350 0.000 0.000 0.264 254 T C 2.166 176.924 174.700 0.096 0.000 1.045 254 T CA 1.696 63.854 62.100 0.098 0.000 1.155 254 T CB -0.504 68.406 68.868 0.070 0.000 0.863 254 T HN 0.555 nan 8.240 nan 0.000 0.420 255 A N 1.174 124.042 122.820 0.079 0.000 1.917 255 A HA -0.087 4.233 4.320 0.000 0.000 0.219 255 A C 2.221 179.840 177.584 0.059 0.000 1.182 255 A CA 1.384 53.457 52.037 0.059 0.000 0.633 255 A CB -0.825 18.206 19.000 0.051 0.000 0.819 255 A HN 0.336 nan 8.150 nan 0.000 0.448 256 L N -0.503 120.767 121.223 0.079 0.000 2.072 256 L HA -0.034 4.306 4.340 0.000 0.000 0.205 256 L C 2.582 179.553 176.870 0.168 0.000 1.079 256 L CA 1.554 56.404 54.840 0.016 0.000 0.752 256 L CB -0.729 41.302 42.059 -0.046 0.000 0.906 256 L HN 0.342 nan 8.230 nan 0.000 0.436 257 R N -0.688 119.988 120.500 0.293 0.000 2.148 257 R HA -0.049 4.291 4.340 0.000 0.000 0.227 257 R C 1.988 178.388 176.300 0.167 0.000 1.103 257 R CA 0.747 57.035 56.100 0.315 0.000 0.983 257 R CB -0.186 30.233 30.300 0.199 0.000 0.874 257 R HN 0.423 nan 8.270 nan 0.000 0.451 258 R N -0.116 120.449 120.500 0.108 0.000 2.240 258 R HA 0.012 4.352 4.340 0.000 0.000 0.203 258 R C 1.585 177.909 176.300 0.040 0.000 1.011 258 R CA 1.468 57.605 56.100 0.061 0.000 1.007 258 R CB 0.184 30.510 30.300 0.043 0.000 0.911 258 R HN 0.306 nan 8.270 nan 0.000 0.468 259 T N -2.810 111.764 114.554 0.032 0.000 3.075 259 T HA 0.107 4.457 4.350 0.000 0.000 0.251 259 T C 0.696 175.317 174.700 -0.130 0.000 0.979 259 T CA -0.162 61.932 62.100 -0.010 0.000 1.033 259 T CB -0.044 68.832 68.868 0.014 0.000 1.104 259 T HN 0.013 nan 8.240 nan 0.000 0.473 260 V N 4.588 124.387 119.914 -0.192 0.000 2.383 260 V HA 0.569 4.690 4.120 0.000 0.000 0.275 260 V C -2.904 173.105 176.094 -0.142 0.000 1.036 260 V CA -2.656 59.321 62.300 -0.538 0.000 0.889 260 V CB 0.973 32.398 31.823 -0.663 0.000 0.985 260 V HN 0.089 nan 8.190 nan 0.000 0.459 261 P HA 0.214 nan 4.420 nan 0.000 0.266 261 P C -2.283 175.108 177.300 0.152 0.000 1.195 261 P CA -1.433 61.641 63.100 -0.043 0.000 0.768 261 P CB 0.003 31.641 31.700 -0.103 0.000 0.838 262 P HA -0.138 nan 4.420 nan 0.000 0.226 262 P C 1.051 178.384 177.300 0.055 0.000 1.146 262 P CA 1.313 64.399 63.100 -0.024 0.000 0.773 262 P CB -0.392 31.215 31.700 -0.155 0.000 0.772 263 A N -0.574 122.275 122.820 0.048 0.000 2.119 263 A HA 0.016 4.336 4.320 0.000 0.000 0.217 263 A C 1.095 178.687 177.584 0.014 0.000 1.153 263 A CA 0.365 52.413 52.037 0.018 0.000 0.692 263 A CB -0.927 18.066 19.000 -0.012 0.000 0.799 263 A HN 0.058 nan 8.150 nan 0.000 0.458 264 V N 1.574 121.533 119.914 0.075 0.000 2.446 264 V HA -0.002 4.118 4.120 0.000 0.000 0.276 264 V C 1.642 177.774 176.094 0.063 0.000 1.030 264 V CA 0.751 63.064 62.300 0.022 0.000 1.033 264 V CB 0.255 32.047 31.823 -0.052 0.000 0.993 264 V HN 0.561 nan 8.190 nan 0.000 0.477 265 T N 3.920 118.420 114.554 -0.090 0.000 2.737 265 T HA 0.003 4.353 4.350 0.000 0.000 0.269 265 T C 0.799 175.453 174.700 -0.077 0.000 1.040 265 T CA 1.641 63.636 62.100 -0.176 0.000 1.142 265 T CB -0.084 68.500 68.868 -0.473 0.000 0.861 265 T HN 1.006 nan 8.240 nan 0.000 0.456 266 G N -0.182 108.554 108.800 -0.106 0.000 2.519 266 G HA2 0.501 4.461 3.960 0.000 0.000 0.292 266 G HA3 0.501 4.461 3.960 0.000 0.000 0.292 266 G C -1.928 172.829 174.900 -0.240 0.000 1.507 266 G CA -0.921 44.113 45.100 -0.109 0.000 0.806 266 G HN 0.435 nan 8.290 nan 0.000 0.523 267 I N 0.271 120.651 120.570 -0.318 0.000 2.418 267 I HA 0.768 4.938 4.170 0.000 0.000 0.287 267 I C -0.172 175.624 176.117 -0.535 0.000 1.008 267 I CA -0.665 60.341 61.300 -0.490 0.000 1.104 267 I CB 2.283 39.858 38.000 -0.707 0.000 1.264 267 I HN 0.571 nan 8.210 nan 0.000 0.438 268 T N 3.487 117.779 114.554 -0.437 0.000 2.874 268 T HA 0.481 4.831 4.350 0.000 0.000 0.321 268 T C -0.375 174.192 174.700 -0.222 0.000 1.075 268 T CA -0.411 61.500 62.100 -0.316 0.000 0.966 268 T CB -0.132 68.583 68.868 -0.254 0.000 1.001 268 T HN 0.395 nan 8.240 nan 0.000 0.476 269 F N 3.225 123.182 119.950 0.011 0.000 2.506 269 F HA 0.414 4.941 4.527 0.000 0.000 0.351 269 F C 0.748 176.709 175.800 0.269 0.000 1.136 269 F CA -1.193 56.882 58.000 0.126 0.000 1.298 269 F CB 0.385 39.493 39.000 0.180 0.000 1.145 269 F HN 0.571 nan 8.300 nan 0.000 0.593 270 L N -0.132 121.403 121.223 0.519 0.000 2.360 270 L HA 0.561 4.901 4.340 0.000 0.000 0.271 270 L C 0.756 177.864 176.870 0.396 0.000 1.057 270 L CA -0.307 54.875 54.840 0.570 0.000 0.803 270 L CB 1.099 43.479 42.059 0.535 0.000 1.207 270 L HN 0.593 nan 8.230 nan 0.000 0.445 271 S N -0.262 115.466 115.700 0.047 0.000 2.458 271 S HA 0.197 4.668 4.470 0.000 0.000 0.223 271 S C 1.380 175.690 174.600 -0.482 0.000 1.019 271 S CA 0.163 58.110 58.200 -0.421 0.000 0.937 271 S CB -0.820 61.935 63.200 -0.741 0.000 0.788 271 S HN 1.636 nan 8.310 nan 0.000 0.511 272 G N 1.369 109.689 108.800 -0.799 0.000 2.393 272 G HA2 0.126 4.086 3.960 0.000 0.000 0.299 272 G HA3 0.126 4.086 3.960 0.000 0.000 0.299 272 G C 1.010 175.760 174.900 -0.250 0.000 0.990 272 G CA 0.434 45.314 45.100 -0.366 0.000 1.118 272 G HN 1.755 nan 8.290 nan 0.000 0.513 273 G N -1.638 106.993 108.800 -0.283 0.000 2.213 273 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 273 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 273 G C 0.479 175.252 174.900 -0.211 0.000 0.991 273 G CA 0.710 45.771 45.100 -0.066 0.000 0.629 273 G HN 1.124 nan 8.290 nan 0.000 0.517 274 Q N 1.524 121.160 119.800 -0.274 0.000 2.392 274 Q HA 0.472 4.812 4.340 0.000 0.000 0.262 274 Q C 1.109 176.756 176.000 -0.588 0.000 1.003 274 Q CA 0.427 56.030 55.803 -0.334 0.000 0.888 274 Q CB 0.797 29.366 28.738 -0.281 0.000 1.260 274 Q HN 0.709 nan 8.270 nan 0.000 0.435 275 S N 1.048 116.388 115.700 -0.599 0.000 2.589 275 S HA -0.000 4.470 4.470 0.000 0.000 0.265 275 S C 0.692 175.046 174.600 -0.410 0.000 1.342 275 S CA -0.525 57.221 58.200 -0.756 0.000 1.005 275 S CB 0.819 63.757 63.200 -0.437 0.000 0.909 275 S HN 0.673 nan 8.310 nan 0.000 0.555 276 E N 0.641 120.719 120.200 -0.202 0.000 2.070 276 E HA -0.252 4.098 4.350 0.000 0.000 0.197 276 E C 1.902 178.425 176.600 -0.129 0.000 1.004 276 E CA 1.677 58.055 56.400 -0.037 0.000 0.805 276 E CB -0.185 29.568 29.700 0.088 0.000 0.744 276 E HN 0.852 nan 8.360 nan 0.000 0.451 277 E N 1.297 121.431 120.200 -0.109 0.000 2.028 277 E HA -0.230 4.120 4.350 0.000 0.000 0.191 277 E C 1.927 178.455 176.600 -0.119 0.000 0.988 277 E CA 1.701 58.053 56.400 -0.080 0.000 0.799 277 E CB -0.089 29.595 29.700 -0.027 0.000 0.755 277 E HN 0.284 nan 8.360 nan 0.000 0.447 278 E N -0.314 119.800 120.200 -0.143 0.000 2.085 278 E HA -0.215 4.135 4.350 0.000 0.000 0.194 278 E C 1.904 178.384 176.600 -0.200 0.000 0.994 278 E CA 1.339 57.650 56.400 -0.148 0.000 0.801 278 E CB -0.343 29.288 29.700 -0.115 0.000 0.743 278 E HN 0.322 nan 8.360 nan 0.000 0.453 279 A N 0.237 122.910 122.820 -0.246 0.000 1.972 279 A HA -0.140 4.181 4.320 0.000 0.000 0.219 279 A C 2.360 179.838 177.584 -0.177 0.000 1.169 279 A CA 1.713 53.570 52.037 -0.299 0.000 0.635 279 A CB -0.472 18.171 19.000 -0.594 0.000 0.810 279 A HN 0.294 nan 8.150 nan 0.000 0.446 280 S N -0.455 115.116 115.700 -0.216 0.000 2.371 280 S HA -0.013 4.457 4.470 0.000 0.000 0.224 280 S C 1.788 176.247 174.600 -0.235 0.000 1.029 280 S CA 1.169 59.184 58.200 -0.309 0.000 0.978 280 S CB -0.383 62.441 63.200 -0.627 0.000 0.833 280 S HN 0.544 nan 8.310 nan 0.000 0.466 281 I N 2.072 122.544 120.570 -0.164 0.000 2.315 281 I HA -0.178 3.992 4.170 0.000 0.000 0.248 281 I C 2.010 178.003 176.117 -0.208 0.000 1.117 281 I CA 0.837 62.060 61.300 -0.128 0.000 1.404 281 I CB -0.305 37.506 38.000 -0.315 0.000 1.071 281 I HN 0.221 nan 8.210 nan 0.000 0.419 282 N N 0.648 119.211 118.700 -0.228 0.000 2.171 282 N HA -0.096 4.644 4.740 0.000 0.000 0.184 282 N C 1.924 177.376 175.510 -0.097 0.000 1.021 282 N CA 0.958 53.924 53.050 -0.140 0.000 0.854 282 N CB -0.291 38.129 38.487 -0.111 0.000 0.994 282 N HN 0.301 nan 8.380 nan 0.000 0.426 283 L N 0.827 122.013 121.223 -0.062 0.000 2.046 283 L HA -0.198 4.142 4.340 0.000 0.000 0.208 283 L C 1.991 178.881 176.870 0.033 0.000 1.077 283 L CA 1.301 56.142 54.840 0.001 0.000 0.747 283 L CB -0.236 41.883 42.059 0.101 0.000 0.896 283 L HN 0.142 nan 8.230 nan 0.000 0.432 284 N N 0.076 118.795 118.700 0.033 0.000 2.058 284 N HA -0.166 4.574 4.740 0.000 0.000 0.191 284 N C 1.780 177.332 175.510 0.069 0.000 1.037 284 N CA 1.830 54.930 53.050 0.084 0.000 0.848 284 N CB -0.183 38.403 38.487 0.166 0.000 1.021 284 N HN 0.362 nan 8.380 nan 0.000 0.422 285 A N 0.466 123.313 122.820 0.045 0.000 1.940 285 A HA -0.112 4.208 4.320 0.000 0.000 0.219 285 A C 2.389 180.003 177.584 0.051 0.000 1.176 285 A CA 1.205 53.273 52.037 0.051 0.000 0.631 285 A CB -0.866 18.170 19.000 0.061 0.000 0.814 285 A HN 0.416 nan 8.150 nan 0.000 0.446 286 I N -0.315 120.273 120.570 0.030 0.000 2.208 286 I HA -0.286 3.884 4.170 0.000 0.000 0.245 286 I C 1.911 178.087 176.117 0.098 0.000 1.097 286 I CA 1.711 63.037 61.300 0.043 0.000 1.363 286 I CB -0.293 37.695 38.000 -0.021 0.000 1.051 286 I HN 0.372 nan 8.210 nan 0.000 0.413 287 N N -0.067 118.694 118.700 0.101 0.000 2.494 287 N HA -0.061 4.679 4.740 0.000 0.000 0.182 287 N C 1.373 176.934 175.510 0.086 0.000 1.076 287 N CA 0.483 53.600 53.050 0.112 0.000 0.908 287 N CB 0.210 38.767 38.487 0.116 0.000 0.967 287 N HN 0.195 nan 8.380 nan 0.000 0.449 288 K N -0.244 120.201 120.400 0.074 0.000 2.361 288 K HA 0.132 4.453 4.320 0.000 0.000 0.194 288 K C 0.106 176.740 176.600 0.057 0.000 1.032 288 K CA -0.097 56.226 56.287 0.060 0.000 1.048 288 K CB 0.040 32.574 32.500 0.056 0.000 0.842 288 K HN 0.141 nan 8.250 nan 0.000 0.526 289 C N 3.528 122.867 119.300 0.065 0.000 2.465 289 C HA -0.002 4.458 4.460 0.000 0.000 0.402 289 C C -0.888 174.134 174.990 0.053 0.000 1.448 289 C CA -1.266 57.790 59.018 0.063 0.000 1.589 289 C CB 0.374 28.161 27.740 0.078 0.000 2.535 289 C HN 0.303 nan 8.230 nan 0.000 0.600 290 P HA -0.036 nan 4.420 nan 0.000 0.222 290 P C 0.178 177.494 177.300 0.026 0.000 1.147 290 P CA 1.100 64.219 63.100 0.031 0.000 0.790 290 P CB -0.147 31.570 31.700 0.027 0.000 0.780 291 L N -0.304 120.940 121.223 0.034 0.000 2.467 291 L HA 0.098 4.438 4.340 0.000 0.000 0.270 291 L C 1.123 177.997 176.870 0.006 0.000 1.205 291 L CA -0.764 54.090 54.840 0.024 0.000 0.828 291 L CB -0.086 41.998 42.059 0.043 0.000 1.101 291 L HN -0.100 nan 8.230 nan 0.000 0.479 292 L N 2.847 124.053 121.223 -0.028 0.000 2.534 292 L HA 0.038 4.378 4.340 0.000 0.000 0.271 292 L C -0.149 176.634 176.870 -0.144 0.000 1.178 292 L CA 0.281 55.072 54.840 -0.081 0.000 0.907 292 L CB -0.048 41.950 42.059 -0.103 0.000 1.164 292 L HN 0.593 nan 8.230 nan 0.000 0.482 293 K N 6.823 127.130 120.400 -0.155 0.000 2.484 293 K HA 0.288 4.608 4.320 0.000 0.000 0.226 293 K C -1.807 174.525 176.600 -0.447 0.000 1.031 293 K CA -1.479 54.663 56.287 -0.242 0.000 1.026 293 K CB 0.956 33.509 32.500 0.089 0.000 1.412 293 K HN 0.388 nan 8.250 nan 0.000 0.492 294 P HA -0.107 nan 4.420 nan 0.000 0.239 294 P C -0.805 176.139 177.300 -0.594 0.000 1.184 294 P CA 0.675 63.322 63.100 -0.755 0.000 0.760 294 P CB 0.106 31.273 31.700 -0.888 0.000 0.884 295 W N -1.159 120.126 121.300 -0.025 0.000 2.962 295 W HA 0.691 5.351 4.660 0.000 0.000 0.341 295 W C -0.463 176.037 176.519 -0.032 0.000 1.155 295 W CA -1.871 55.449 57.345 -0.041 0.000 1.165 295 W CB 0.807 30.220 29.460 -0.078 0.000 1.435 295 W HN -0.283 nan 8.180 nan 0.000 0.546 296 A N 2.163 125.121 122.820 0.229 0.000 2.546 296 A HA 0.357 4.677 4.320 0.000 0.000 0.243 296 A C -0.722 176.929 177.584 0.112 0.000 1.063 296 A CA 0.090 52.202 52.037 0.124 0.000 0.757 296 A CB 0.063 19.082 19.000 0.031 0.000 0.991 296 A HN 0.439 nan 8.150 nan 0.000 0.503 297 L N 3.458 124.769 121.223 0.146 0.000 2.337 297 L HA 0.538 4.878 4.340 0.000 0.000 0.269 297 L C 0.609 177.595 176.870 0.194 0.000 1.018 297 L CA 0.594 55.549 54.840 0.192 0.000 0.876 297 L CB 0.646 42.907 42.059 0.337 0.000 1.236 297 L HN 0.947 nan 8.230 nan 0.000 0.436 298 T N 2.478 117.086 114.554 0.090 0.000 2.626 298 T HA 0.697 5.048 4.350 0.000 0.000 0.279 298 T C -1.049 173.707 174.700 0.094 0.000 0.983 298 T CA -0.357 61.793 62.100 0.084 0.000 1.059 298 T CB 0.886 69.674 68.868 -0.133 0.000 1.396 298 T HN 0.105 nan 8.240 nan 0.000 0.519 299 F N 0.113 119.939 119.950 -0.206 0.000 2.507 299 F HA 0.845 5.372 4.527 0.000 0.000 0.327 299 F C 0.167 175.730 175.800 -0.394 0.000 1.068 299 F CA -1.176 56.497 58.000 -0.546 0.000 0.965 299 F CB 1.718 40.039 39.000 -1.133 0.000 1.192 299 F HN 0.359 nan 8.300 nan 0.000 0.476 300 S N 2.116 117.668 115.700 -0.247 0.000 2.606 300 S HA 0.383 4.853 4.470 0.000 0.000 0.156 300 S C -1.498 173.278 174.600 0.293 0.000 1.308 300 S CA -0.361 57.828 58.200 -0.019 0.000 1.228 300 S CB -0.695 62.500 63.200 -0.008 0.000 1.568 300 S HN 0.660 nan 8.310 nan 0.000 0.397 301 Y N 0.355 120.880 120.300 0.376 0.000 2.335 301 Y HA 0.573 5.123 4.550 0.000 0.000 0.323 301 Y C 1.518 177.605 175.900 0.311 0.000 1.224 301 Y CA -0.708 57.615 58.100 0.372 0.000 1.241 301 Y CB 1.452 40.096 38.460 0.307 0.000 1.235 301 Y HN 0.494 nan 8.280 nan 0.000 0.492 302 G N 0.969 110.095 108.800 0.544 0.000 2.529 302 G HA2 -0.016 3.944 3.960 0.000 0.000 0.220 302 G HA3 -0.016 3.944 3.960 0.000 0.000 0.220 302 G C 1.034 176.066 174.900 0.220 0.000 1.976 302 G CA -0.162 45.126 45.100 0.313 0.000 0.789 302 G HN 0.506 nan 8.290 nan 0.000 0.695 303 R N 0.942 121.544 120.500 0.170 0.000 2.189 303 R HA 0.170 4.510 4.340 0.000 0.000 0.223 303 R C 2.390 178.514 176.300 -0.293 0.000 1.092 303 R CA 1.526 57.472 56.100 -0.257 0.000 0.989 303 R CB -0.623 29.268 30.300 -0.680 0.000 0.876 303 R HN 0.294 nan 8.270 nan 0.000 0.457 304 A N -0.586 122.275 122.820 0.069 0.000 2.168 304 A HA 0.029 4.349 4.320 0.000 0.000 0.215 304 A C 1.744 179.445 177.584 0.196 0.000 1.152 304 A CA 0.780 52.948 52.037 0.218 0.000 0.716 304 A CB -0.156 18.716 19.000 -0.215 0.000 0.794 304 A HN 0.364 nan 8.150 nan 0.000 0.465 305 L N -2.090 119.271 121.223 0.230 0.000 2.731 305 L HA 0.129 4.469 4.340 0.000 0.000 0.240 305 L C 2.044 179.076 176.870 0.270 0.000 1.120 305 L CA 0.319 55.327 54.840 0.280 0.000 0.913 305 L CB 0.258 42.547 42.059 0.383 0.000 1.213 305 L HN 0.405 nan 8.230 nan 0.000 0.515 306 Q N -1.200 118.690 119.800 0.151 0.000 2.322 306 Q HA 0.203 4.543 4.340 0.000 0.000 0.250 306 Q C 2.186 178.248 176.000 0.104 0.000 0.853 306 Q CA 0.560 56.439 55.803 0.127 0.000 0.951 306 Q CB 0.589 29.388 28.738 0.101 0.000 1.114 306 Q HN 0.390 nan 8.270 nan 0.000 0.523 307 A N 1.257 124.086 122.820 0.014 0.000 1.870 307 A HA -0.301 4.019 4.320 0.000 0.000 0.219 307 A C 2.202 179.868 177.584 0.136 0.000 1.224 307 A CA 2.396 54.461 52.037 0.046 0.000 0.650 307 A CB -0.982 18.203 19.000 0.308 0.000 0.836 307 A HN 0.268 nan 8.150 nan 0.000 0.454 308 S N -0.637 115.165 115.700 0.170 0.000 2.382 308 S HA -0.025 4.445 4.470 0.000 0.000 0.228 308 S C 2.277 176.977 174.600 0.166 0.000 1.027 308 S CA 1.298 59.590 58.200 0.153 0.000 0.991 308 S CB -0.529 62.755 63.200 0.140 0.000 0.823 308 S HN 0.853 nan 8.310 nan 0.000 0.469 309 A N 1.205 124.144 122.820 0.197 0.000 1.877 309 A HA -0.048 4.272 4.320 0.000 0.000 0.216 309 A C 2.122 179.885 177.584 0.297 0.000 1.186 309 A CA 1.404 53.583 52.037 0.236 0.000 0.620 309 A CB -0.782 18.361 19.000 0.237 0.000 0.822 309 A HN 0.426 nan 8.150 nan 0.000 0.443 310 L N -0.170 121.218 121.223 0.276 0.000 2.012 310 L HA -0.146 4.194 4.340 0.000 0.000 0.210 310 L C 2.350 179.325 176.870 0.176 0.000 1.073 310 L CA 2.663 57.633 54.840 0.217 0.000 0.748 310 L CB -0.406 41.674 42.059 0.034 0.000 0.891 310 L HN 0.449 nan 8.230 nan 0.000 0.431 311 K N -1.043 119.432 120.400 0.124 0.000 2.148 311 K HA -0.071 4.249 4.320 0.000 0.000 0.204 311 K C 1.932 178.589 176.600 0.096 0.000 1.050 311 K CA 1.076 57.409 56.287 0.077 0.000 0.942 311 K CB -0.129 32.418 32.500 0.078 0.000 0.724 311 K HN 0.439 nan 8.250 nan 0.000 0.446 312 A N 0.303 123.216 122.820 0.156 0.000 1.897 312 A HA -0.134 4.186 4.320 0.000 0.000 0.215 312 A C 1.857 179.573 177.584 0.221 0.000 1.181 312 A CA 1.077 53.212 52.037 0.163 0.000 0.620 312 A CB -0.909 18.195 19.000 0.173 0.000 0.821 312 A HN 0.662 nan 8.150 nan 0.000 0.443 313 W N 0.545 121.892 121.300 0.078 0.000 2.353 313 W HA 0.061 4.721 4.660 0.000 0.000 0.319 313 W C 1.566 178.121 176.519 0.061 0.000 1.207 313 W CA 2.072 59.476 57.345 0.099 0.000 1.291 313 W CB -0.905 28.633 29.460 0.130 0.000 1.159 313 W HN 0.743 nan 8.180 nan 0.000 0.478 314 G N -0.121 108.539 108.800 -0.233 0.000 2.321 314 G HA2 -0.051 3.909 3.960 0.000 0.000 0.287 314 G HA3 -0.051 3.909 3.960 0.000 0.000 0.287 314 G C 1.298 175.756 174.900 -0.737 0.000 1.018 314 G CA 1.342 46.195 45.100 -0.412 0.000 0.855 314 G HN 1.628 nan 8.290 nan 0.000 0.507 315 G N -1.287 106.520 108.800 -1.655 0.000 2.304 315 G HA2 -0.318 3.643 3.960 0.000 0.000 0.252 315 G HA3 -0.318 3.643 3.960 0.000 0.000 0.252 315 G C 0.527 175.064 174.900 -0.605 0.000 1.014 315 G CA 0.988 45.233 45.100 -1.424 0.000 0.619 315 G HN 1.042 nan 8.290 nan 0.000 0.525 316 K N 1.258 121.435 120.400 -0.372 0.000 2.349 316 K HA 0.279 4.600 4.320 0.000 0.000 0.289 316 K C 1.222 177.974 176.600 0.253 0.000 1.064 316 K CA 0.090 56.361 56.287 -0.027 0.000 0.947 316 K CB 0.943 33.435 32.500 -0.013 0.000 1.007 316 K HN 0.432 nan 8.250 nan 0.000 0.478 317 K N 1.995 122.498 120.400 0.171 0.000 2.280 317 K HA -0.188 4.132 4.320 0.000 0.000 0.202 317 K C 1.009 177.757 176.600 0.246 0.000 1.047 317 K CA 1.336 57.736 56.287 0.190 0.000 0.942 317 K CB 0.048 32.505 32.500 -0.071 0.000 0.739 317 K HN 0.458 nan 8.250 nan 0.000 0.457 318 E N 0.894 121.195 120.200 0.168 0.000 2.208 318 E HA -0.075 4.275 4.350 0.000 0.000 0.193 318 E C 0.838 177.537 176.600 0.166 0.000 0.988 318 E CA 0.744 57.225 56.400 0.135 0.000 0.828 318 E CB 0.048 29.798 29.700 0.083 0.000 0.763 318 E HN 0.276 nan 8.360 nan 0.000 0.478 319 N N 0.086 118.924 118.700 0.230 0.000 2.268 319 N HA 0.038 4.778 4.740 0.000 0.000 0.204 319 N C 1.059 176.735 175.510 0.275 0.000 1.124 319 N CA -0.056 53.134 53.050 0.233 0.000 0.838 319 N CB 0.265 38.898 38.487 0.243 0.000 0.994 319 N HN 0.078 nan 8.380 nan 0.000 0.489 320 L N 1.056 122.453 121.223 0.290 0.000 1.997 320 L HA -0.258 4.083 4.340 0.000 0.000 0.216 320 L C 1.909 178.849 176.870 0.117 0.000 1.074 320 L CA 1.963 56.927 54.840 0.207 0.000 0.763 320 L CB -0.268 41.912 42.059 0.202 0.000 0.890 320 L HN -0.101 nan 8.230 nan 0.000 0.434 321 K N -0.402 120.065 120.400 0.113 0.000 2.009 321 K HA -0.076 4.244 4.320 0.000 0.000 0.210 321 K C 2.109 178.763 176.600 0.090 0.000 1.049 321 K CA 1.738 58.075 56.287 0.083 0.000 0.929 321 K CB -0.885 31.660 32.500 0.076 0.000 0.714 321 K HN 0.503 nan 8.250 nan 0.000 0.440 322 A N 0.432 123.316 122.820 0.108 0.000 1.978 322 A HA -0.131 4.189 4.320 0.000 0.000 0.220 322 A C 2.264 179.923 177.584 0.125 0.000 1.170 322 A CA 2.091 54.192 52.037 0.107 0.000 0.636 322 A CB -0.828 18.238 19.000 0.110 0.000 0.810 322 A HN 0.343 nan 8.150 nan 0.000 0.448 323 A N -0.907 122.005 122.820 0.153 0.000 1.854 323 A HA -0.140 4.181 4.320 0.000 0.000 0.214 323 A C 2.090 179.760 177.584 0.142 0.000 1.192 323 A CA 1.402 53.544 52.037 0.176 0.000 0.611 323 A CB -0.572 18.561 19.000 0.222 0.000 0.832 323 A HN 0.585 nan 8.150 nan 0.000 0.442 324 Q N -0.944 118.915 119.800 0.099 0.000 2.234 324 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 324 Q C 1.997 178.077 176.000 0.133 0.000 0.980 324 Q CA 1.622 57.490 55.803 0.109 0.000 0.869 324 Q CB -0.099 28.669 28.738 0.051 0.000 0.912 324 Q HN 0.751 nan 8.270 nan 0.000 0.436 325 E N 0.879 121.138 120.200 0.098 0.000 2.072 325 E HA -0.184 4.166 4.350 0.000 0.000 0.191 325 E C 1.657 178.299 176.600 0.071 0.000 0.985 325 E CA 1.080 57.521 56.400 0.069 0.000 0.801 325 E CB 0.128 29.866 29.700 0.064 0.000 0.750 325 E HN 0.190 nan 8.360 nan 0.000 0.452 326 E N -0.466 119.799 120.200 0.108 0.000 2.110 326 E HA -0.191 4.159 4.350 0.000 0.000 0.193 326 E C 1.981 178.660 176.600 0.132 0.000 0.988 326 E CA 1.123 57.591 56.400 0.114 0.000 0.804 326 E CB -0.514 29.271 29.700 0.141 0.000 0.745 326 E HN 0.539 nan 8.360 nan 0.000 0.458 327 Y N 0.897 121.217 120.300 0.034 0.000 2.220 327 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 327 Y C 2.220 178.124 175.900 0.008 0.000 1.129 327 Y CA 0.971 59.082 58.100 0.019 0.000 1.161 327 Y CB -0.058 38.395 38.460 -0.010 0.000 0.997 327 Y HN -0.209 nan 8.280 nan 0.000 0.522 328 V N 1.506 121.270 119.914 -0.250 0.000 2.407 328 V HA -0.303 3.817 4.120 0.000 0.000 0.248 328 V C 2.352 178.316 176.094 -0.217 0.000 1.055 328 V CA 1.896 63.998 62.300 -0.329 0.000 1.049 328 V CB -0.618 31.128 31.823 -0.128 0.000 0.662 328 V HN 0.347 nan 8.190 nan 0.000 0.455 329 K N 0.035 120.371 120.400 -0.106 0.000 2.020 329 K HA -0.189 4.132 4.320 0.000 0.000 0.212 329 K C 2.305 178.849 176.600 -0.093 0.000 1.050 329 K CA 1.462 57.714 56.287 -0.058 0.000 0.929 329 K CB -0.532 31.966 32.500 -0.003 0.000 0.714 329 K HN 0.233 nan 8.250 nan 0.000 0.443 330 R N 0.640 121.075 120.500 -0.108 0.000 2.081 330 R HA 0.004 4.344 4.340 0.000 0.000 0.235 330 R C 2.261 178.421 176.300 -0.234 0.000 1.131 330 R CA 1.499 57.523 56.100 -0.127 0.000 0.960 330 R CB -1.214 29.070 30.300 -0.027 0.000 0.856 330 R HN 0.319 nan 8.270 nan 0.000 0.436 331 A N 0.660 123.291 122.820 -0.315 0.000 1.908 331 A HA -0.134 4.186 4.320 0.000 0.000 0.218 331 A C 2.344 179.799 177.584 -0.216 0.000 1.181 331 A CA 1.330 53.181 52.037 -0.310 0.000 0.627 331 A CB -0.628 18.103 19.000 -0.449 0.000 0.818 331 A HN 0.242 nan 8.150 nan 0.000 0.445 332 L N -0.997 120.123 121.223 -0.172 0.000 2.017 332 L HA -0.199 4.141 4.340 0.000 0.000 0.208 332 L C 3.153 179.971 176.870 -0.087 0.000 1.073 332 L CA 1.116 55.902 54.840 -0.090 0.000 0.745 332 L CB -0.606 41.421 42.059 -0.054 0.000 0.894 332 L HN 0.461 nan 8.230 nan 0.000 0.432 333 A N 0.088 122.830 122.820 -0.131 0.000 1.908 333 A HA -0.219 4.101 4.320 0.000 0.000 0.218 333 A C 2.007 179.352 177.584 -0.399 0.000 1.181 333 A CA 1.941 53.854 52.037 -0.207 0.000 0.627 333 A CB -0.530 18.290 19.000 -0.300 0.000 0.818 333 A HN 0.451 nan 8.150 nan 0.000 0.445 334 N N -0.520 117.903 118.700 -0.461 0.000 2.354 334 N HA -0.062 4.678 4.740 0.000 0.000 0.179 334 N C 1.876 177.179 175.510 -0.345 0.000 1.021 334 N CA 1.216 53.866 53.050 -0.667 0.000 0.887 334 N CB -0.192 37.461 38.487 -1.391 0.000 0.974 334 N HN 0.450 nan 8.380 nan 0.000 0.437 335 S N 0.501 116.122 115.700 -0.131 0.000 2.402 335 S HA 0.126 4.596 4.470 0.000 0.000 0.229 335 S C 1.897 176.542 174.600 0.075 0.000 1.021 335 S CA 0.403 58.665 58.200 0.104 0.000 0.974 335 S CB 0.045 63.295 63.200 0.083 0.000 0.800 335 S HN 0.201 nan 8.310 nan 0.000 0.484 336 L N 0.632 121.875 121.223 0.034 0.000 2.095 336 L HA 0.073 4.413 4.340 0.000 0.000 0.204 336 L C 2.899 179.837 176.870 0.113 0.000 1.080 336 L CA 1.010 55.909 54.840 0.099 0.000 0.759 336 L CB -0.721 41.452 42.059 0.189 0.000 0.914 336 L HN 0.367 nan 8.230 nan 0.000 0.439 337 A N 0.152 122.986 122.820 0.024 0.000 1.883 337 A HA -0.285 4.035 4.320 0.000 0.000 0.217 337 A C 2.273 179.909 177.584 0.088 0.000 1.186 337 A CA 1.764 53.816 52.037 0.024 0.000 0.624 337 A CB -1.246 17.655 19.000 -0.164 0.000 0.822 337 A HN 0.693 nan 8.150 nan 0.000 0.444 338 C N -1.327 118.044 119.300 0.118 0.000 2.526 338 C HA 0.292 4.752 4.460 0.000 0.000 0.286 338 C C 1.515 176.584 174.990 0.132 0.000 1.416 338 C CA 0.617 59.738 59.018 0.173 0.000 1.671 338 C CB -1.775 26.123 27.740 0.263 0.000 1.650 338 C HN 0.619 nan 8.230 nan 0.000 0.590 339 Q N -0.566 119.301 119.800 0.112 0.000 2.140 339 Q HA 0.242 4.582 4.340 0.000 0.000 0.227 339 Q C 1.544 177.595 176.000 0.085 0.000 0.798 339 Q CA 0.504 56.362 55.803 0.091 0.000 0.987 339 Q CB 0.920 29.707 28.738 0.081 0.000 1.161 339 Q HN 0.736 nan 8.270 nan 0.000 0.480 340 G N 1.922 110.780 108.800 0.098 0.000 2.168 340 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 340 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 340 G C 0.617 175.568 174.900 0.086 0.000 0.997 340 G CA 0.927 46.082 45.100 0.092 0.000 0.708 340 G HN 0.268 nan 8.290 nan 0.000 0.520 341 K N -1.047 119.411 120.400 0.098 0.000 2.358 341 K HA 0.164 4.484 4.320 0.000 0.000 0.197 341 K C 0.678 177.345 176.600 0.111 0.000 1.025 341 K CA -0.637 55.699 56.287 0.080 0.000 1.104 341 K CB 0.440 32.981 32.500 0.069 0.000 0.855 341 K HN 0.359 nan 8.250 nan 0.000 0.531 342 Y N 2.971 123.270 120.300 -0.001 0.000 2.815 342 Y HA -0.152 4.398 4.550 0.000 0.000 0.346 342 Y C 1.145 177.036 175.900 -0.015 0.000 1.267 342 Y CA 0.250 58.341 58.100 -0.015 0.000 1.604 342 Y CB 0.014 38.458 38.460 -0.026 0.000 1.218 342 Y HN 0.100 nan 8.280 nan 0.000 0.527 343 T N 5.642 119.983 114.554 -0.356 0.000 2.737 343 T HA -0.015 4.335 4.350 0.000 0.000 0.265 343 T C -0.918 173.479 174.700 -0.506 0.000 1.038 343 T CA 0.753 62.653 62.100 -0.334 0.000 1.144 343 T CB -1.087 67.671 68.868 -0.184 0.000 0.866 343 T HN 0.467 nan 8.240 nan 0.000 0.434 344 P HA 0.112 nan 4.420 nan 0.000 0.330 344 P C 1.268 178.323 177.300 -0.407 0.000 1.436 344 P CA -0.098 62.687 63.100 -0.525 0.000 0.845 344 P CB -0.380 31.033 31.700 -0.480 0.000 2.027 345 S N -1.585 113.977 115.700 -0.231 0.000 3.651 345 S HA 0.216 4.686 4.470 0.000 0.000 0.282 345 S C 0.647 175.199 174.600 -0.080 0.000 1.616 345 S CA 1.150 59.298 58.200 -0.087 0.000 1.293 345 S CB -1.581 61.618 63.200 -0.003 0.000 0.626 345 S HN 0.927 nan 8.310 nan 0.000 0.377 346 G N 0.319 109.120 108.800 0.003 0.000 3.106 346 G HA2 -0.006 3.954 3.960 0.000 0.000 0.352 346 G HA3 -0.006 3.954 3.960 0.000 0.000 0.352 346 G C -0.627 174.293 174.900 0.033 0.000 0.563 346 G CA 0.639 45.764 45.100 0.042 0.000 0.945 346 G HN 0.823 nan 8.290 nan 0.000 0.470 347 Q N -0.195 119.633 119.800 0.048 0.000 2.978 347 Q HA 0.521 4.861 4.340 0.000 0.000 0.207 347 Q C 0.289 176.320 176.000 0.053 0.000 1.007 347 Q CA 0.390 56.217 55.803 0.041 0.000 1.100 347 Q CB 0.215 28.965 28.738 0.018 0.000 1.971 347 Q HN 2.391 nan 8.270 nan 0.000 0.536 348 A N 1.839 124.688 122.820 0.049 0.000 2.557 348 A HA 0.120 4.440 4.320 0.000 0.000 0.245 348 A C 0.967 178.582 177.584 0.052 0.000 1.669 348 A CA 2.404 54.471 52.037 0.050 0.000 1.487 348 A CB -1.456 17.567 19.000 0.039 0.000 0.838 348 A HN 1.158 nan 8.150 nan 0.000 0.523 349 G N -1.763 107.078 108.800 0.069 0.000 3.594 349 G HA2 0.524 4.484 3.960 0.000 0.000 0.107 349 G HA3 0.524 4.484 3.960 0.000 0.000 0.107 349 G C 0.696 175.658 174.900 0.104 0.000 1.307 349 G CA 1.105 46.246 45.100 0.068 0.000 1.089 349 G HN 2.153 nan 8.290 nan 0.000 0.364 350 A N -0.555 122.329 122.820 0.106 0.000 3.070 350 A HA 0.346 4.666 4.320 0.000 0.000 0.953 350 A C 0.812 178.496 177.584 0.167 0.000 2.034 350 A CA 2.600 54.741 52.037 0.172 0.000 2.553 350 A CB -0.990 18.152 19.000 0.237 0.000 1.458 350 A HN 2.701 nan 8.150 nan 0.000 0.703 351 A N -1.496 121.474 122.820 0.250 0.000 2.281 351 A HA 0.722 5.042 4.320 0.000 0.000 0.234 351 A C 0.089 177.723 177.584 0.082 0.000 1.844 351 A CA 0.890 52.809 52.037 -0.196 0.000 1.812 351 A CB -0.957 17.922 19.000 -0.201 0.000 0.856 351 A HN 2.661 nan 8.150 nan 0.000 0.917 352 A N -0.071 123.036 122.820 0.479 0.000 2.869 352 A HA 1.017 5.337 4.320 0.000 0.000 0.244 352 A C 0.689 178.438 177.584 0.276 0.000 1.374 352 A CA 0.204 52.391 52.037 0.250 0.000 0.913 352 A CB 1.049 20.128 19.000 0.132 0.000 1.589 352 A HN 1.523 nan 8.150 nan 0.000 0.485 353 S N -2.154 113.609 115.700 0.106 0.000 3.576 353 S HA 0.348 4.818 4.470 0.000 0.000 0.280 353 S C -1.860 172.738 174.600 -0.005 0.000 1.207 353 S CA -0.028 58.197 58.200 0.041 0.000 1.725 353 S CB -0.451 62.781 63.200 0.053 0.000 1.452 353 S HN 1.116 nan 8.310 nan 0.000 0.296 354 E N -0.155 120.025 120.200 -0.035 0.000 7.341 354 E HA 0.019 4.369 4.350 0.000 0.000 0.195 354 E C -0.738 175.821 176.600 -0.068 0.000 0.935 354 E CA 0.539 56.913 56.400 -0.042 0.000 1.653 354 E CB -1.480 28.210 29.700 -0.016 0.000 0.903 354 E HN 0.515 nan 8.360 nan 0.000 0.273 355 S N 0.961 116.597 115.700 -0.107 0.000 7.171 355 S HA 0.190 4.660 4.470 0.000 0.000 0.054 355 S C -0.532 173.956 174.600 -0.187 0.000 1.447 355 S CA -0.287 57.834 58.200 -0.131 0.000 1.096 355 S CB 0.329 63.423 63.200 -0.176 0.000 1.278 355 S HN 0.845 nan 8.310 nan 0.000 0.541 356 L N 2.014 122.998 121.223 -0.398 0.000 1.598 356 L HA -0.045 4.295 4.340 0.000 0.000 0.488 356 L C -2.278 174.399 176.870 -0.322 0.000 1.002 356 L CA 0.116 54.739 54.840 -0.363 0.000 1.191 356 L CB -0.271 41.711 42.059 -0.128 0.000 1.600 356 L HN 0.726 nan 8.230 nan 0.000 0.867 357 F N 3.829 123.753 119.950 -0.043 0.000 3.588 357 F HA 0.592 5.119 4.527 0.000 0.000 0.396 357 F C -0.724 175.046 175.800 -0.049 0.000 1.213 357 F CA -0.486 57.495 58.000 -0.033 0.000 1.387 357 F CB 0.185 39.180 39.000 -0.009 0.000 2.059 357 F HN 0.288 nan 8.300 nan 0.000 0.754 358 V N -0.226 119.744 119.914 0.094 0.000 3.114 358 V HA 0.971 5.091 4.120 0.000 0.000 0.308 358 V C -1.263 174.828 176.094 -0.006 0.000 1.168 358 V CA -0.401 61.908 62.300 0.017 0.000 1.015 358 V CB 2.147 33.874 31.823 -0.161 0.000 1.050 358 V HN 0.953 nan 8.190 nan 0.000 0.433 359 S N 2.248 117.964 115.700 0.027 0.000 2.547 359 S HA 0.443 4.913 4.470 0.000 0.000 0.270 359 S C -0.675 173.973 174.600 0.080 0.000 1.150 359 S CA -0.678 57.542 58.200 0.035 0.000 0.850 359 S CB 1.500 64.729 63.200 0.049 0.000 1.118 359 S HN 1.119 nan 8.310 nan 0.000 0.461 360 N N 3.225 121.962 118.700 0.062 0.000 2.180 360 N HA 0.043 4.783 4.740 0.000 0.000 0.284 360 N C 0.120 175.733 175.510 0.172 0.000 1.326 360 N CA 1.576 54.681 53.050 0.091 0.000 1.096 360 N CB -0.592 37.932 38.487 0.061 0.000 1.502 360 N HN 0.701 nan 8.380 nan 0.000 0.482 361 H N -0.446 118.645 119.070 0.036 0.000 3.562 361 H HA 0.366 4.922 4.556 0.000 0.000 0.248 361 H C -1.743 173.625 175.328 0.067 0.000 1.600 361 H CA -0.106 55.973 56.048 0.053 0.000 1.379 361 H CB -0.257 29.535 29.762 0.050 0.000 1.738 361 H HN 0.277 nan 8.280 nan 0.000 0.903 362 A N 0.843 123.736 122.820 0.121 0.000 2.246 362 A HA 0.501 4.821 4.320 0.000 0.000 0.302 362 A C -1.681 176.031 177.584 0.213 0.000 0.999 362 A CA 0.438 52.526 52.037 0.085 0.000 0.998 362 A CB -0.297 18.723 19.000 0.032 0.000 1.183 362 A HN 0.788 nan 8.150 nan 0.000 0.351 363 Y N 0.000 120.343 120.300 0.071 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 363 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 363 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758