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 1wtd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKQEVILKV QECAAWWILE RQSKLTKLMS ETMSINPFMT PFIFDYHSLN DATA SEQUENCE DFDELVEAII AKHLMTGHDT GFGKLIDEKI LPRVFGAYKL DKXXXXXXXX DATA SEQUENCE FIHPCFDEID HVIQRDDGRI ELLSLKAGKW TIQLTMAVQL NKAFHEIINN DATA SEQUENCE YPGVADNIVV GVFYGNSHGL TDKYRILRGI NTGANHNVID IRDKVHVYAG DATA SEQUENCE KEFWSWLNNG EAETQHWVLE GIERAVKEAD IKEKNKDLIE KFKEHVAKKY DATA SEQUENCE NEQVLNADGT AQWHKLLEMI NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.422 176.300 0.204 0.000 1.140 1 M CA 0.000 55.422 55.300 0.203 0.000 0.988 1 M CB 0.000 32.685 32.600 0.143 0.000 1.302 2 N N 1.318 120.014 118.700 -0.007 0.000 2.417 2 N HA 0.265 5.000 4.740 -0.008 0.000 0.300 2 N C -0.245 174.934 175.510 -0.551 0.000 1.102 2 N CA -0.263 52.672 53.050 -0.191 0.000 0.886 2 N CB 2.123 40.528 38.487 -0.137 0.000 1.203 2 N HN 0.691 nan 8.380 nan 0.000 0.496 3 K N 0.692 120.437 120.400 -1.091 0.000 2.077 3 K HA -0.218 4.098 4.320 -0.008 0.000 0.213 3 K C 1.424 177.569 176.600 -0.757 0.000 1.051 3 K CA 1.898 57.212 56.287 -1.621 0.000 0.929 3 K CB 0.114 31.857 32.500 -1.263 0.000 0.715 3 K HN 0.572 nan 8.250 nan 0.000 0.451 4 Q N -0.681 118.850 119.800 -0.448 0.000 2.311 4 Q HA -0.104 4.231 4.340 -0.008 0.000 0.203 4 Q C 2.190 178.075 176.000 -0.191 0.000 0.954 4 Q CA 1.682 57.327 55.803 -0.263 0.000 0.885 4 Q CB 0.026 28.651 28.738 -0.190 0.000 0.963 4 Q HN 0.607 nan 8.270 nan 0.000 0.471 5 E N 0.487 120.571 120.200 -0.193 0.000 2.076 5 E HA -0.030 4.315 4.350 -0.008 0.000 0.190 5 E C 2.204 178.723 176.600 -0.136 0.000 0.979 5 E CA 1.131 57.448 56.400 -0.138 0.000 0.807 5 E CB -0.697 28.933 29.700 -0.117 0.000 0.761 5 E HN 0.153 nan 8.360 nan 0.000 0.454 6 V N 0.890 120.735 119.914 -0.115 0.000 2.343 6 V HA -0.219 3.896 4.120 -0.008 0.000 0.247 6 V C 2.635 178.712 176.094 -0.029 0.000 1.051 6 V CA 1.845 64.118 62.300 -0.046 0.000 1.036 6 V CB -0.440 31.549 31.823 0.276 0.000 0.654 6 V HN 0.554 nan 8.190 nan 0.000 0.451 7 I N -0.520 120.018 120.570 -0.053 0.000 2.163 7 I HA -0.254 3.911 4.170 -0.008 0.000 0.240 7 I C 2.413 178.507 176.117 -0.039 0.000 1.081 7 I CA 1.686 62.967 61.300 -0.031 0.000 1.353 7 I CB -0.341 37.620 38.000 -0.066 0.000 1.054 7 I HN 0.280 nan 8.210 nan 0.000 0.407 8 L N 0.790 121.974 121.223 -0.065 0.000 2.012 8 L HA -0.263 4.072 4.340 -0.008 0.000 0.210 8 L C 2.615 179.460 176.870 -0.041 0.000 1.073 8 L CA 1.867 56.677 54.840 -0.051 0.000 0.748 8 L CB -0.329 41.693 42.059 -0.061 0.000 0.891 8 L HN 0.117 nan 8.230 nan 0.000 0.431 9 K N -0.876 119.485 120.400 -0.066 0.000 2.062 9 K HA -0.089 4.227 4.320 -0.008 0.000 0.205 9 K C 1.982 178.555 176.600 -0.046 0.000 1.051 9 K CA 1.401 57.648 56.287 -0.068 0.000 0.941 9 K CB -0.121 32.303 32.500 -0.127 0.000 0.719 9 K HN 0.266 nan 8.250 nan 0.000 0.440 10 V N 1.719 121.602 119.914 -0.051 0.000 2.343 10 V HA -0.284 3.831 4.120 -0.008 0.000 0.247 10 V C 2.552 178.667 176.094 0.036 0.000 1.051 10 V CA 1.890 64.185 62.300 -0.008 0.000 1.036 10 V CB -0.436 31.395 31.823 0.013 0.000 0.654 10 V HN 0.437 nan 8.190 nan 0.000 0.451 11 Q N 0.089 119.907 119.800 0.031 0.000 2.079 11 Q HA -0.276 4.059 4.340 -0.008 0.000 0.200 11 Q C 2.291 178.325 176.000 0.056 0.000 0.974 11 Q CA 2.171 58.003 55.803 0.047 0.000 0.840 11 Q CB -0.205 28.547 28.738 0.023 0.000 0.898 11 Q HN 0.785 nan 8.270 nan 0.000 0.430 12 E N -0.535 119.690 120.200 0.042 0.000 2.110 12 E HA -0.200 4.146 4.350 -0.008 0.000 0.193 12 E C 1.822 178.505 176.600 0.137 0.000 0.988 12 E CA 1.441 57.877 56.400 0.059 0.000 0.804 12 E CB -0.146 29.581 29.700 0.044 0.000 0.745 12 E HN 0.489 nan 8.360 nan 0.000 0.458 13 C N 0.294 119.675 119.300 0.136 0.000 2.466 13 C HA 0.101 4.557 4.460 -0.008 0.000 0.278 13 C C 2.848 177.985 174.990 0.246 0.000 1.288 13 C CA 0.809 59.940 59.018 0.190 0.000 1.722 13 C CB -0.849 26.939 27.740 0.080 0.000 2.017 13 C HN 0.646 nan 8.230 nan 0.000 0.488 14 A N 0.321 123.265 122.820 0.207 0.000 2.019 14 A HA 0.098 4.413 4.320 -0.008 0.000 0.219 14 A C 2.273 180.053 177.584 0.326 0.000 1.164 14 A CA 1.856 54.087 52.037 0.324 0.000 0.644 14 A CB -0.589 18.581 19.000 0.282 0.000 0.805 14 A HN 0.571 nan 8.150 nan 0.000 0.449 15 A N -1.287 121.646 122.820 0.188 0.000 1.873 15 A HA -0.132 4.183 4.320 -0.008 0.000 0.215 15 A C 1.960 179.592 177.584 0.080 0.000 1.186 15 A CA 1.213 53.293 52.037 0.072 0.000 0.616 15 A CB -0.923 18.056 19.000 -0.036 0.000 0.823 15 A HN 0.730 nan 8.150 nan 0.000 0.442 16 W N -1.390 119.969 121.300 0.097 0.000 2.321 16 W HA -0.234 4.421 4.660 -0.007 0.000 0.306 16 W C 2.147 178.757 176.519 0.152 0.000 1.217 16 W CA 1.356 58.760 57.345 0.100 0.000 1.257 16 W CB -0.313 29.204 29.460 0.094 0.000 1.145 16 W HN 0.643 nan 8.180 nan 0.000 0.509 17 W N 0.382 121.844 121.300 0.271 0.000 2.409 17 W HA -0.106 4.549 4.660 -0.007 0.000 0.299 17 W C 1.987 178.586 176.519 0.134 0.000 1.203 17 W CA 1.705 59.158 57.345 0.179 0.000 1.298 17 W CB -0.889 28.655 29.460 0.139 0.000 1.127 17 W HN -0.191 nan 8.180 nan 0.000 0.528 18 I N 0.538 121.033 120.570 -0.126 0.000 2.208 18 I HA -0.348 3.818 4.170 -0.008 0.000 0.245 18 I C 2.645 178.623 176.117 -0.232 0.000 1.097 18 I CA 1.631 62.706 61.300 -0.374 0.000 1.363 18 I CB -0.875 37.014 38.000 -0.186 0.000 1.051 18 I HN 0.069 nan 8.210 nan 0.000 0.413 19 L N 0.684 121.857 121.223 -0.083 0.000 1.989 19 L HA -0.296 4.040 4.340 -0.008 0.000 0.211 19 L C 2.623 179.492 176.870 -0.001 0.000 1.071 19 L CA 1.897 56.710 54.840 -0.045 0.000 0.749 19 L CB -0.361 41.674 42.059 -0.041 0.000 0.890 19 L HN 0.281 nan 8.230 nan 0.000 0.431 20 E N -0.670 119.577 120.200 0.080 0.000 2.118 20 E HA -0.264 4.082 4.350 -0.008 0.000 0.195 20 E C 2.221 178.818 176.600 -0.005 0.000 0.992 20 E CA 1.069 57.529 56.400 0.100 0.000 0.804 20 E CB 0.119 29.942 29.700 0.205 0.000 0.741 20 E HN 0.359 nan 8.360 nan 0.000 0.458 21 R N 0.138 120.545 120.500 -0.154 0.000 2.092 21 R HA -0.061 4.274 4.340 -0.008 0.000 0.231 21 R C 2.248 178.478 176.300 -0.117 0.000 1.119 21 R CA 0.797 56.795 56.100 -0.171 0.000 0.970 21 R CB -0.530 29.527 30.300 -0.405 0.000 0.864 21 R HN 0.317 nan 8.270 nan 0.000 0.440 22 Q N 0.479 120.203 119.800 -0.126 0.000 2.170 22 Q HA -0.078 4.257 4.340 -0.008 0.000 0.203 22 Q C 2.016 177.991 176.000 -0.041 0.000 0.976 22 Q CA 1.747 57.498 55.803 -0.086 0.000 0.858 22 Q CB -0.327 28.360 28.738 -0.084 0.000 0.907 22 Q HN 0.407 nan 8.270 nan 0.000 0.433 23 S N 0.679 116.370 115.700 -0.015 0.000 2.419 23 S HA -0.120 4.345 4.470 -0.008 0.000 0.235 23 S C 1.557 176.174 174.600 0.028 0.000 1.019 23 S CA 0.809 59.020 58.200 0.019 0.000 0.982 23 S CB -0.034 63.194 63.200 0.047 0.000 0.789 23 S HN 0.132 nan 8.310 nan 0.000 0.490 24 K N 1.132 121.532 120.400 -0.001 0.000 2.515 24 K HA 0.201 4.517 4.320 -0.008 0.000 0.196 24 K C 1.177 177.749 176.600 -0.046 0.000 1.038 24 K CA 0.357 56.642 56.287 -0.002 0.000 0.967 24 K CB -0.476 31.985 32.500 -0.065 0.000 0.780 24 K HN 0.510 nan 8.250 nan 0.000 0.483 25 L N 1.760 122.958 121.223 -0.042 0.000 2.728 25 L HA 0.049 4.384 4.340 -0.008 0.000 0.235 25 L C 0.736 177.747 176.870 0.235 0.000 1.197 25 L CA -0.151 54.666 54.840 -0.038 0.000 0.992 25 L CB -0.260 41.764 42.059 -0.060 0.000 1.263 25 L HN 0.073 nan 8.230 nan 0.000 0.484 26 T N -5.260 109.434 114.554 0.232 0.000 2.912 26 T HA 0.412 4.757 4.350 -0.008 0.000 0.280 26 T C 1.335 176.051 174.700 0.026 0.000 0.989 26 T CA 0.021 62.194 62.100 0.121 0.000 0.995 26 T CB 1.943 70.839 68.868 0.048 0.000 1.077 26 T HN 0.077 nan 8.240 nan 0.000 0.531 27 K N 0.282 120.512 120.400 -0.283 0.000 2.044 27 K HA -0.081 4.234 4.320 -0.008 0.000 0.210 27 K C 2.186 178.638 176.600 -0.246 0.000 1.049 27 K CA 2.023 57.966 56.287 -0.573 0.000 0.927 27 K CB -1.583 30.521 32.500 -0.660 0.000 0.713 27 K HN 0.669 nan 8.250 nan 0.000 0.443 28 L N -0.444 120.707 121.223 -0.119 0.000 2.042 28 L HA -0.022 4.313 4.340 -0.008 0.000 0.210 28 L C 2.650 179.522 176.870 0.002 0.000 1.076 28 L CA 2.425 57.236 54.840 -0.049 0.000 0.749 28 L CB -0.274 41.776 42.059 -0.014 0.000 0.893 28 L HN 0.503 nan 8.230 nan 0.000 0.432 29 M N -0.998 118.644 119.600 0.071 0.000 2.296 29 M HA -0.158 4.317 4.480 -0.008 0.000 0.265 29 M C 2.400 178.821 176.300 0.202 0.000 1.064 29 M CA 1.611 57.019 55.300 0.179 0.000 1.109 29 M CB -0.305 32.459 32.600 0.273 0.000 1.396 29 M HN 0.543 nan 8.290 nan 0.000 0.430 30 S N -0.846 114.862 115.700 0.012 0.000 2.419 30 S HA -0.181 4.285 4.470 -0.008 0.000 0.235 30 S C 1.677 176.191 174.600 -0.145 0.000 1.019 30 S CA 1.554 59.558 58.200 -0.326 0.000 0.982 30 S CB -0.585 62.204 63.200 -0.684 0.000 0.789 30 S HN 0.552 nan 8.310 nan 0.000 0.490 31 E N 1.197 121.353 120.200 -0.073 0.000 2.338 31 E HA -0.039 4.306 4.350 -0.008 0.000 0.197 31 E C 2.252 178.856 176.600 0.007 0.000 1.007 31 E CA 1.338 57.715 56.400 -0.038 0.000 0.849 31 E CB -0.349 29.331 29.700 -0.032 0.000 0.774 31 E HN 0.939 nan 8.360 nan 0.000 0.506 32 T N -2.001 112.576 114.554 0.040 0.000 2.978 32 T HA 0.006 4.351 4.350 -0.008 0.000 0.262 32 T C 1.129 175.842 174.700 0.023 0.000 1.063 32 T CA -0.104 62.037 62.100 0.069 0.000 1.140 32 T CB -0.002 68.949 68.868 0.139 0.000 0.886 32 T HN -0.053 nan 8.240 nan 0.000 0.470 33 M N 3.631 123.182 119.600 -0.081 0.000 2.736 33 M HA 0.058 4.533 4.480 -0.008 0.000 0.396 33 M C 0.509 176.764 176.300 -0.076 0.000 1.788 33 M CA 0.338 55.478 55.300 -0.266 0.000 1.138 33 M CB -0.980 31.492 32.600 -0.214 0.000 2.138 33 M HN 0.384 nan 8.290 nan 0.000 0.479 34 S N 4.389 120.065 115.700 -0.041 0.000 2.603 34 S HA 0.622 5.088 4.470 -0.008 0.000 0.268 34 S C -0.240 174.376 174.600 0.026 0.000 1.317 34 S CA -0.494 57.725 58.200 0.031 0.000 1.012 34 S CB 0.636 63.871 63.200 0.059 0.000 0.926 34 S HN 0.601 nan 8.310 nan 0.000 0.539 35 I N 3.452 124.046 120.570 0.040 0.000 2.571 35 I HA 0.255 4.420 4.170 -0.008 0.000 0.289 35 I C -0.756 175.372 176.117 0.019 0.000 1.115 35 I CA -0.834 60.474 61.300 0.014 0.000 1.045 35 I CB 2.074 40.052 38.000 -0.037 0.000 1.238 35 I HN 0.523 nan 8.210 nan 0.000 0.424 36 N N 8.625 127.342 118.700 0.029 0.000 2.406 36 N HA 0.252 4.987 4.740 -0.008 0.000 0.251 36 N C -1.702 173.802 175.510 -0.011 0.000 1.069 36 N CA -2.110 50.971 53.050 0.053 0.000 0.947 36 N CB 1.424 39.967 38.487 0.093 0.000 1.111 36 N HN 0.337 nan 8.380 nan 0.000 0.497 37 P HA -0.036 nan 4.420 nan 0.000 0.229 37 P C 0.901 177.976 177.300 -0.375 0.000 1.160 37 P CA 0.785 63.726 63.100 -0.265 0.000 0.777 37 P CB 0.050 31.526 31.700 -0.374 0.000 0.814 38 F N -0.469 119.430 119.950 -0.085 0.000 2.293 38 F HA 0.107 4.630 4.527 -0.008 0.000 0.297 38 F C 2.643 178.362 175.800 -0.135 0.000 1.089 38 F CA 0.946 58.880 58.000 -0.110 0.000 1.377 38 F CB -0.816 38.138 39.000 -0.077 0.000 1.051 38 F HN -0.244 nan 8.300 nan 0.000 0.511 39 M N -0.152 119.486 119.600 0.062 0.000 2.514 39 M HA -0.061 4.415 4.480 -0.008 0.000 0.258 39 M C 2.128 178.408 176.300 -0.033 0.000 1.119 39 M CA 1.162 56.482 55.300 0.034 0.000 1.111 39 M CB -0.561 32.075 32.600 0.060 0.000 1.390 39 M HN 0.200 nan 8.290 nan 0.000 0.475 40 T N -0.819 113.612 114.554 -0.204 0.000 2.759 40 T HA -0.088 4.257 4.350 -0.008 0.000 0.269 40 T C -0.968 173.299 174.700 -0.722 0.000 1.042 40 T CA 0.947 62.793 62.100 -0.423 0.000 1.140 40 T CB -1.956 66.559 68.868 -0.589 0.000 0.864 40 T HN 0.225 nan 8.240 nan 0.000 0.455 41 P HA 0.047 nan 4.420 nan 0.000 0.217 41 P C 1.346 178.589 177.300 -0.094 0.000 1.151 41 P CA 0.497 63.183 63.100 -0.690 0.000 0.828 41 P CB -0.253 31.143 31.700 -0.507 0.000 0.788 42 F N 0.492 120.357 119.950 -0.142 0.000 2.113 42 F HA -0.137 4.385 4.527 -0.008 0.000 0.297 42 F C 1.990 177.836 175.800 0.076 0.000 1.103 42 F CA 1.449 59.444 58.000 -0.008 0.000 1.248 42 F CB -0.861 38.122 39.000 -0.029 0.000 0.999 42 F HN -0.277 nan 8.300 nan 0.000 0.475 43 I N -0.677 119.917 120.570 0.040 0.000 2.226 43 I HA -0.297 3.869 4.170 -0.008 0.000 0.245 43 I C 2.282 178.458 176.117 0.098 0.000 1.100 43 I CA 1.341 62.672 61.300 0.051 0.000 1.374 43 I CB -0.675 37.417 38.000 0.154 0.000 1.057 43 I HN 0.168 nan 8.210 nan 0.000 0.413 44 F N 1.808 121.740 119.950 -0.030 0.000 2.120 44 F HA -0.296 4.226 4.527 -0.008 0.000 0.300 44 F C 2.034 177.858 175.800 0.040 0.000 1.095 44 F CA 2.040 60.080 58.000 0.067 0.000 1.249 44 F CB -0.206 38.895 39.000 0.168 0.000 0.995 44 F HN 0.094 nan 8.300 nan 0.000 0.480 45 D N -1.878 118.552 120.400 0.051 0.000 2.197 45 D HA -0.140 4.496 4.640 -0.008 0.000 0.212 45 D C 1.977 178.166 176.300 -0.184 0.000 0.963 45 D CA 1.009 54.980 54.000 -0.049 0.000 0.864 45 D CB -0.762 40.055 40.800 0.028 0.000 1.009 45 D HN 0.332 nan 8.370 nan 0.000 0.479 46 Y N 0.719 120.720 120.300 -0.499 0.000 2.193 46 Y HA -0.235 4.310 4.550 -0.008 0.000 0.285 46 Y C 1.558 177.084 175.900 -0.623 0.000 1.166 46 Y CA 1.704 59.395 58.100 -0.683 0.000 1.181 46 Y CB 0.132 37.864 38.460 -1.214 0.000 0.976 46 Y HN 0.189 nan 8.280 nan 0.000 0.520 47 H N -1.255 117.780 119.070 -0.058 0.000 2.542 47 H HA 0.262 4.813 4.556 -0.008 0.000 0.283 47 H C 0.603 175.846 175.328 -0.141 0.000 1.059 47 H CA 0.609 56.624 56.048 -0.055 0.000 1.162 47 H CB 0.184 29.944 29.762 -0.003 0.000 1.539 47 H HN 0.128 nan 8.280 nan 0.000 0.543 48 S N 1.018 116.635 115.700 -0.139 0.000 3.631 48 S HA -0.165 4.300 4.470 -0.008 0.000 0.366 48 S C 0.547 174.995 174.600 -0.252 0.000 0.993 48 S CA 0.086 58.175 58.200 -0.185 0.000 1.167 48 S CB -1.934 61.187 63.200 -0.130 0.000 0.909 48 S HN 0.348 nan 8.310 nan 0.000 0.478 49 L N 0.935 121.890 121.223 -0.446 0.000 2.453 49 L HA 0.332 4.667 4.340 -0.008 0.000 0.261 49 L C 1.531 177.944 176.870 -0.762 0.000 1.179 49 L CA -0.501 54.016 54.840 -0.538 0.000 0.813 49 L CB 0.256 42.028 42.059 -0.478 0.000 1.110 49 L HN 0.209 nan 8.230 nan 0.000 0.466 50 N N 0.274 118.796 118.700 -0.296 0.000 2.348 50 N HA 0.054 4.789 4.740 -0.008 0.000 0.183 50 N C -0.693 175.005 175.510 0.313 0.000 1.094 50 N CA 0.226 53.260 53.050 -0.027 0.000 0.885 50 N CB 0.747 39.241 38.487 0.011 0.000 1.065 50 N HN 0.744 nan 8.380 nan 0.000 0.472 51 D N -1.957 118.698 120.400 0.426 0.000 2.713 51 D HA 0.047 4.682 4.640 -0.008 0.000 0.306 51 D C 0.234 176.844 176.300 0.517 0.000 1.299 51 D CA -0.768 53.516 54.000 0.474 0.000 0.823 51 D CB 0.190 41.135 40.800 0.241 0.000 1.353 51 D HN -0.215 nan 8.370 nan 0.000 0.447 52 F N 0.786 120.842 119.950 0.176 0.000 2.216 52 F HA -0.039 4.483 4.527 -0.008 0.000 0.300 52 F C 1.415 177.302 175.800 0.146 0.000 1.085 52 F CA 1.574 59.652 58.000 0.130 0.000 1.326 52 F CB -0.194 38.794 39.000 -0.019 0.000 1.027 52 F HN 0.285 nan 8.300 nan 0.000 0.497 53 D N 0.416 120.857 120.400 0.068 0.000 2.117 53 D HA -0.176 4.460 4.640 -0.008 0.000 0.197 53 D C 2.173 178.454 176.300 -0.032 0.000 0.987 53 D CA 1.555 55.536 54.000 -0.031 0.000 0.829 53 D CB -0.280 40.548 40.800 0.046 0.000 0.961 53 D HN 0.467 nan 8.370 nan 0.000 0.460 54 E N -0.223 120.008 120.200 0.053 0.000 2.153 54 E HA -0.150 4.195 4.350 -0.008 0.000 0.194 54 E C 2.076 178.702 176.600 0.043 0.000 0.988 54 E CA 0.255 56.683 56.400 0.046 0.000 0.811 54 E CB -0.035 29.698 29.700 0.055 0.000 0.746 54 E HN 0.179 nan 8.360 nan 0.000 0.466 55 L N 0.733 122.018 121.223 0.103 0.000 1.988 55 L HA -0.161 4.174 4.340 -0.008 0.000 0.207 55 L C 2.289 179.119 176.870 -0.067 0.000 1.071 55 L CA 1.393 56.295 54.840 0.104 0.000 0.744 55 L CB -0.426 41.800 42.059 0.278 0.000 0.893 55 L HN -0.096 nan 8.230 nan 0.000 0.433 56 V N 0.174 119.931 119.914 -0.262 0.000 2.324 56 V HA -0.347 3.769 4.120 -0.008 0.000 0.250 56 V C 2.627 178.673 176.094 -0.081 0.000 1.060 56 V CA 2.148 64.297 62.300 -0.251 0.000 1.042 56 V CB -0.853 30.732 31.823 -0.397 0.000 0.650 56 V HN 0.654 nan 8.190 nan 0.000 0.450 57 E N 0.198 120.365 120.200 -0.056 0.000 2.118 57 E HA -0.261 4.084 4.350 -0.008 0.000 0.195 57 E C 2.172 178.773 176.600 0.002 0.000 0.992 57 E CA 1.544 57.944 56.400 -0.000 0.000 0.804 57 E CB -0.189 29.510 29.700 -0.001 0.000 0.741 57 E HN 0.600 nan 8.360 nan 0.000 0.458 58 A N 0.675 123.481 122.820 -0.022 0.000 1.930 58 A HA -0.046 4.270 4.320 -0.008 0.000 0.215 58 A C 2.095 179.659 177.584 -0.034 0.000 1.176 58 A CA 0.807 52.815 52.037 -0.049 0.000 0.632 58 A CB -0.340 18.609 19.000 -0.085 0.000 0.819 58 A HN 0.303 nan 8.150 nan 0.000 0.445 59 I N -0.660 119.905 120.570 -0.009 0.000 2.353 59 I HA -0.180 3.985 4.170 -0.008 0.000 0.248 59 I C 2.248 178.408 176.117 0.072 0.000 1.119 59 I CA 0.903 62.215 61.300 0.019 0.000 1.417 59 I CB -0.306 37.699 38.000 0.009 0.000 1.078 59 I HN 0.271 nan 8.210 nan 0.000 0.421 60 I N 1.108 121.732 120.570 0.090 0.000 2.113 60 I HA -0.305 3.860 4.170 -0.008 0.000 0.238 60 I C 2.900 179.090 176.117 0.122 0.000 1.070 60 I CA 1.478 62.885 61.300 0.179 0.000 1.332 60 I CB -0.427 37.714 38.000 0.235 0.000 1.044 60 I HN 0.175 nan 8.210 nan 0.000 0.402 61 A N 0.613 123.467 122.820 0.055 0.000 1.915 61 A HA -0.346 3.969 4.320 -0.008 0.000 0.220 61 A C 2.392 179.972 177.584 -0.006 0.000 1.198 61 A CA 2.388 54.431 52.037 0.011 0.000 0.647 61 A CB -0.730 18.268 19.000 -0.005 0.000 0.825 61 A HN 0.348 nan 8.150 nan 0.000 0.456 62 K N -1.147 119.261 120.400 0.012 0.000 2.097 62 K HA -0.213 4.102 4.320 -0.008 0.000 0.205 62 K C 1.953 178.570 176.600 0.028 0.000 1.050 62 K CA 2.014 58.308 56.287 0.011 0.000 0.938 62 K CB -0.425 32.085 32.500 0.017 0.000 0.718 62 K HN 0.729 nan 8.250 nan 0.000 0.442 63 H N 0.996 120.047 119.070 -0.031 0.000 2.293 63 H HA -0.032 4.520 4.556 -0.008 0.000 0.300 63 H C 2.119 177.383 175.328 -0.107 0.000 1.082 63 H CA 2.119 58.152 56.048 -0.025 0.000 1.308 63 H CB -0.301 29.482 29.762 0.036 0.000 1.375 63 H HN 0.077 nan 8.280 nan 0.000 0.495 64 L N -0.782 120.289 121.223 -0.254 0.000 1.994 64 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 64 L C 2.639 179.045 176.870 -0.773 0.000 1.071 64 L CA 1.627 56.172 54.840 -0.492 0.000 0.745 64 L CB -0.485 41.382 42.059 -0.321 0.000 0.892 64 L HN 0.346 nan 8.230 nan 0.000 0.431 65 M N -0.316 119.007 119.600 -0.463 0.000 2.108 65 M HA -0.190 4.286 4.480 -0.008 0.000 0.261 65 M C 2.200 178.399 176.300 -0.169 0.000 1.066 65 M CA 2.049 57.174 55.300 -0.291 0.000 1.107 65 M CB -0.563 32.001 32.600 -0.061 0.000 1.356 65 M HN 0.110 nan 8.290 nan 0.000 0.406 66 T N -0.702 113.773 114.554 -0.131 0.000 2.904 66 T HA 0.018 4.364 4.350 -0.008 0.000 0.267 66 T C 1.688 176.367 174.700 -0.037 0.000 1.059 66 T CA 1.184 63.260 62.100 -0.040 0.000 1.137 66 T CB -0.780 68.081 68.868 -0.012 0.000 0.879 66 T HN 0.626 nan 8.240 nan 0.000 0.467 67 G N 1.411 110.111 108.800 -0.166 0.000 2.418 67 G HA2 -0.267 3.689 3.960 -0.008 0.000 0.217 67 G HA3 -0.267 3.689 3.960 -0.008 0.000 0.217 67 G C 1.330 176.300 174.900 0.117 0.000 1.158 67 G CA 0.684 45.723 45.100 -0.101 0.000 0.771 67 G HN 0.484 nan 8.290 nan 0.000 0.545 68 H N 1.258 120.411 119.070 0.137 0.000 2.290 68 H HA -0.062 4.489 4.556 -0.008 0.000 0.298 68 H C 2.386 177.953 175.328 0.398 0.000 1.087 68 H CA 1.457 57.700 56.048 0.325 0.000 1.291 68 H CB -0.551 29.353 29.762 0.237 0.000 1.369 68 H HN 0.251 nan 8.280 nan 0.000 0.492 69 D N 0.059 120.673 120.400 0.356 0.000 2.092 69 D HA -0.115 4.520 4.640 -0.008 0.000 0.193 69 D C 2.150 178.616 176.300 0.277 0.000 0.994 69 D CA 1.894 56.060 54.000 0.276 0.000 0.828 69 D CB -0.694 40.215 40.800 0.181 0.000 0.963 69 D HN 0.323 nan 8.370 nan 0.000 0.450 70 T N -0.148 114.535 114.554 0.216 0.000 2.720 70 T HA -0.108 4.237 4.350 -0.008 0.000 0.268 70 T C 1.950 176.769 174.700 0.198 0.000 1.037 70 T CA 1.574 63.780 62.100 0.177 0.000 1.144 70 T CB -0.671 68.272 68.868 0.126 0.000 0.864 70 T HN 0.296 nan 8.240 nan 0.000 0.444 71 G N 0.072 109.053 108.800 0.301 0.000 2.403 71 G HA2 -0.108 3.848 3.960 -0.008 0.000 0.216 71 G HA3 -0.108 3.848 3.960 -0.008 0.000 0.216 71 G C 1.332 176.273 174.900 0.068 0.000 1.154 71 G CA 0.113 45.431 45.100 0.363 0.000 0.784 71 G HN 0.444 nan 8.290 nan 0.000 0.538 72 F N 2.341 122.211 119.950 -0.135 0.000 2.102 72 F HA 0.040 4.562 4.527 -0.008 0.000 0.298 72 F C 2.654 178.310 175.800 -0.240 0.000 1.105 72 F CA 1.544 59.218 58.000 -0.543 0.000 1.239 72 F CB -0.502 38.286 39.000 -0.353 0.000 0.991 72 F HN 0.138 nan 8.300 nan 0.000 0.474 73 G N -0.058 108.804 108.800 0.103 0.000 2.529 73 G HA2 -0.439 3.516 3.960 -0.008 0.000 0.219 73 G HA3 -0.439 3.516 3.960 -0.008 0.000 0.219 73 G C 1.786 176.637 174.900 -0.081 0.000 1.177 73 G CA 2.045 47.191 45.100 0.077 0.000 0.773 73 G HN 0.552 nan 8.290 nan 0.000 0.573 74 K N 0.660 121.021 120.400 -0.065 0.000 2.057 74 K HA 0.214 4.529 4.320 -0.008 0.000 0.207 74 K C 2.459 178.956 176.600 -0.172 0.000 1.049 74 K CA 1.277 57.516 56.287 -0.078 0.000 0.931 74 K CB -0.792 31.700 32.500 -0.013 0.000 0.714 74 K HN 0.368 nan 8.250 nan 0.000 0.440 75 L N 0.135 121.167 121.223 -0.318 0.000 1.971 75 L HA -0.217 4.119 4.340 -0.008 0.000 0.215 75 L C 2.483 179.117 176.870 -0.394 0.000 1.072 75 L CA 1.837 56.431 54.840 -0.411 0.000 0.758 75 L CB -0.318 41.261 42.059 -0.801 0.000 0.889 75 L HN 0.351 nan 8.230 nan 0.000 0.433 76 I N 0.120 120.357 120.570 -0.556 0.000 2.142 76 I HA -0.316 3.850 4.170 -0.008 0.000 0.240 76 I C 2.344 178.311 176.117 -0.249 0.000 1.078 76 I CA 1.831 62.849 61.300 -0.469 0.000 1.343 76 I CB -1.440 36.096 38.000 -0.774 0.000 1.046 76 I HN 0.390 nan 8.210 nan 0.000 0.405 77 D N 0.609 120.902 120.400 -0.178 0.000 2.117 77 D HA -0.193 4.442 4.640 -0.008 0.000 0.197 77 D C 2.055 178.420 176.300 0.107 0.000 0.987 77 D CA 1.549 55.569 54.000 0.033 0.000 0.829 77 D CB 0.187 41.000 40.800 0.022 0.000 0.961 77 D HN 0.387 nan 8.370 nan 0.000 0.460 78 E N -1.288 118.907 120.200 -0.009 0.000 2.307 78 E HA 0.071 4.417 4.350 -0.008 0.000 0.195 78 E C 1.813 178.396 176.600 -0.028 0.000 0.975 78 E CA 0.241 56.636 56.400 -0.009 0.000 0.878 78 E CB 0.518 30.195 29.700 -0.037 0.000 0.845 78 E HN 0.099 nan 8.360 nan 0.000 0.488 79 K N 0.187 120.550 120.400 -0.062 0.000 2.313 79 K HA 0.146 4.461 4.320 -0.008 0.000 0.215 79 K C 2.030 178.593 176.600 -0.062 0.000 1.109 79 K CA 0.085 56.333 56.287 -0.065 0.000 0.895 79 K CB 0.026 32.484 32.500 -0.071 0.000 1.234 79 K HN -0.016 nan 8.250 nan 0.000 0.463 80 I N 2.000 122.529 120.570 -0.068 0.000 2.113 80 I HA -0.226 3.939 4.170 -0.008 0.000 0.238 80 I C 2.515 178.678 176.117 0.077 0.000 1.070 80 I CA 1.197 62.494 61.300 -0.005 0.000 1.332 80 I CB -1.073 36.949 38.000 0.035 0.000 1.044 80 I HN 0.010 nan 8.210 nan 0.000 0.402 81 L N 0.828 122.089 121.223 0.064 0.000 1.956 81 L HA -0.157 4.178 4.340 -0.008 0.000 0.216 81 L C -0.194 176.646 176.870 -0.051 0.000 1.073 81 L CA 2.653 57.521 54.840 0.047 0.000 0.762 81 L CB -2.336 39.603 42.059 -0.201 0.000 0.889 81 L HN 0.134 nan 8.230 nan 0.000 0.433 82 P HA -0.158 nan 4.420 nan 0.000 0.213 82 P C 1.558 178.646 177.300 -0.352 0.000 1.170 82 P CA 1.651 64.532 63.100 -0.364 0.000 0.898 82 P CB -0.032 31.558 31.700 -0.184 0.000 0.787 83 R N -0.937 119.455 120.500 -0.180 0.000 2.153 83 R HA 0.022 4.357 4.340 -0.008 0.000 0.218 83 R C 2.012 178.204 176.300 -0.181 0.000 1.072 83 R CA 0.759 56.777 56.100 -0.137 0.000 0.990 83 R CB -0.644 29.612 30.300 -0.072 0.000 0.889 83 R HN 0.134 nan 8.270 nan 0.000 0.452 84 V N -0.572 119.192 119.914 -0.249 0.000 2.341 84 V HA -0.051 4.064 4.120 -0.008 0.000 0.240 84 V C 1.177 176.936 176.094 -0.558 0.000 1.035 84 V CA 1.471 63.472 62.300 -0.498 0.000 1.033 84 V CB -0.192 31.149 31.823 -0.803 0.000 0.678 84 V HN 0.124 nan 8.190 nan 0.000 0.464 85 F N 0.469 120.354 119.950 -0.107 0.000 2.678 85 F HA 0.548 5.070 4.527 -0.008 0.000 0.305 85 F C 1.748 177.428 175.800 -0.200 0.000 1.090 85 F CA 0.463 58.386 58.000 -0.130 0.000 1.272 85 F CB 0.079 39.004 39.000 -0.125 0.000 1.060 85 F HN 0.271 nan 8.300 nan 0.000 0.576 86 G N 0.901 109.600 108.800 -0.169 0.000 2.155 86 G HA2 -0.196 3.760 3.960 -0.008 0.000 0.257 86 G HA3 -0.196 3.760 3.960 -0.008 0.000 0.257 86 G C 0.361 175.035 174.900 -0.376 0.000 0.983 86 G CA 0.063 44.961 45.100 -0.337 0.000 0.676 86 G HN 0.653 nan 8.290 nan 0.000 0.528 87 A N 0.370 123.032 122.820 -0.263 0.000 2.666 87 A HA 0.669 4.985 4.320 -0.008 0.000 0.312 87 A C 0.104 177.658 177.584 -0.050 0.000 1.471 87 A CA -0.453 51.522 52.037 -0.103 0.000 1.134 87 A CB -0.111 18.835 19.000 -0.090 0.000 1.129 87 A HN 0.482 nan 8.150 nan 0.000 0.539 88 Y N 1.371 121.750 120.300 0.131 0.000 2.346 88 Y HA 0.184 4.729 4.550 -0.008 0.000 0.330 88 Y C 1.022 176.981 175.900 0.099 0.000 1.178 88 Y CA 0.416 58.583 58.100 0.111 0.000 1.331 88 Y CB 0.829 39.311 38.460 0.037 0.000 1.253 88 Y HN 0.610 nan 8.280 nan 0.000 0.529 89 K N 2.329 122.821 120.400 0.153 0.000 2.298 89 K HA 0.456 4.771 4.320 -0.008 0.000 0.280 89 K C -0.365 176.186 176.600 -0.083 0.000 1.032 89 K CA -0.375 55.811 56.287 -0.168 0.000 0.958 89 K CB 0.316 32.721 32.500 -0.159 0.000 0.978 89 K HN 0.724 nan 8.250 nan 0.000 0.472 90 L N 3.599 124.734 121.223 -0.147 0.000 2.382 90 L HA 0.186 4.521 4.340 -0.008 0.000 0.259 90 L C 0.804 177.638 176.870 -0.061 0.000 1.291 90 L CA 1.122 55.920 54.840 -0.070 0.000 1.176 90 L CB -1.289 40.735 42.059 -0.058 0.000 1.373 90 L HN 1.022 nan 8.230 nan 0.000 0.426 91 D N 0.714 121.089 120.400 -0.041 0.000 2.320 91 D HA 0.542 5.178 4.640 -0.008 0.000 0.228 91 D C 1.086 177.376 176.300 -0.016 0.000 0.978 91 D CA 2.150 56.132 54.000 -0.031 0.000 0.905 91 D CB 0.125 40.911 40.800 -0.022 0.000 1.051 91 D HN 1.371 nan 8.370 nan 0.000 0.471 102 I N -1.228 119.379 120.570 0.061 0.000 3.076 102 I HA 0.938 5.103 4.170 -0.008 0.000 0.313 102 I C 0.763 176.972 176.117 0.154 0.000 1.053 102 I CA 0.270 61.679 61.300 0.183 0.000 1.048 102 I CB 0.531 38.620 38.000 0.148 0.000 1.264 102 I HN 2.102 nan 8.210 nan 0.000 0.498 103 H N -0.842 118.334 119.070 0.177 0.000 1.795 103 H HA 0.079 4.630 4.556 -0.008 0.000 0.115 103 H C -0.342 174.922 175.328 -0.107 0.000 1.105 103 H CA 0.988 57.057 56.048 0.035 0.000 0.412 103 H CB -2.410 27.364 29.762 0.021 0.000 0.313 103 H HN 0.729 nan 8.280 nan 0.000 0.206 104 P HA 0.252 nan 4.420 nan 0.000 0.212 104 P C 1.332 178.344 177.300 -0.480 0.000 1.180 104 P CA 1.871 64.735 63.100 -0.392 0.000 0.770 104 P CB -0.487 30.953 31.700 -0.433 0.000 0.568 105 C N -0.195 118.709 119.300 -0.660 0.000 2.565 105 C HA 0.486 4.941 4.460 -0.008 0.000 0.451 105 C C 0.508 175.314 174.990 -0.306 0.000 1.301 105 C CA -0.465 58.329 59.018 -0.373 0.000 1.638 105 C CB -2.015 25.599 27.740 -0.211 0.000 2.236 105 C HN 0.255 nan 8.230 nan 0.000 0.603 106 F N 0.301 120.241 119.950 -0.017 0.000 2.850 106 F HA 0.137 4.659 4.527 -0.009 0.000 0.306 106 F C 0.958 176.752 175.800 -0.011 0.000 1.162 106 F CA -0.389 57.603 58.000 -0.013 0.000 1.327 106 F CB 0.251 39.228 39.000 -0.038 0.000 0.953 106 F HN 0.370 nan 8.300 nan 0.000 0.507 107 D N 0.801 121.260 120.400 0.097 0.000 2.117 107 D HA -0.149 4.487 4.640 -0.008 0.000 0.198 107 D C 1.934 178.270 176.300 0.059 0.000 0.982 107 D CA 1.214 55.246 54.000 0.053 0.000 0.828 107 D CB 0.082 40.887 40.800 0.009 0.000 0.967 107 D HN 0.341 nan 8.370 nan 0.000 0.464 108 E N 0.608 120.847 120.200 0.064 0.000 2.208 108 E HA -0.051 4.294 4.350 -0.008 0.000 0.193 108 E C 1.084 177.746 176.600 0.104 0.000 0.988 108 E CA -0.031 56.407 56.400 0.064 0.000 0.828 108 E CB 0.057 29.771 29.700 0.023 0.000 0.763 108 E HN 0.421 nan 8.360 nan 0.000 0.478 109 I N -0.864 119.792 120.570 0.143 0.000 2.428 109 I HA 0.121 4.286 4.170 -0.008 0.000 0.289 109 I C 0.451 176.598 176.117 0.050 0.000 1.019 109 I CA 0.123 61.492 61.300 0.115 0.000 1.351 109 I CB 1.037 39.104 38.000 0.113 0.000 1.412 109 I HN -0.306 nan 8.210 nan 0.000 0.513 110 D N 3.207 123.629 120.400 0.036 0.000 2.431 110 D HA 0.110 4.746 4.640 -0.008 0.000 0.227 110 D C -0.086 176.063 176.300 -0.252 0.000 1.030 110 D CA 0.737 54.699 54.000 -0.064 0.000 0.897 110 D CB 0.220 41.032 40.800 0.020 0.000 1.058 110 D HN 0.656 nan 8.370 nan 0.000 0.500 111 H N -1.030 118.049 119.070 0.016 0.000 2.946 111 H HA 0.553 5.104 4.556 -0.008 0.000 0.365 111 H C -0.793 174.560 175.328 0.041 0.000 1.197 111 H CA -0.795 55.276 56.048 0.037 0.000 1.131 111 H CB 2.235 32.027 29.762 0.049 0.000 1.849 111 H HN -0.335 nan 8.280 nan 0.000 0.555 112 V N 2.027 122.057 119.914 0.193 0.000 2.656 112 V HA 0.526 4.642 4.120 -0.008 0.000 0.307 112 V C -0.697 175.492 176.094 0.158 0.000 1.051 112 V CA -0.716 61.660 62.300 0.126 0.000 0.893 112 V CB 1.465 33.322 31.823 0.058 0.000 0.999 112 V HN 0.501 nan 8.190 nan 0.000 0.426 113 I N 2.285 122.919 120.570 0.107 0.000 2.689 113 I HA 0.758 4.923 4.170 -0.008 0.000 0.299 113 I C 0.214 176.354 176.117 0.038 0.000 1.059 113 I CA -0.641 60.697 61.300 0.064 0.000 1.055 113 I CB 2.109 40.081 38.000 -0.047 0.000 1.243 113 I HN 0.742 nan 8.210 nan 0.000 0.425 114 Q N 3.452 123.276 119.800 0.039 0.000 2.454 114 Q HA 0.662 4.998 4.340 -0.008 0.000 0.255 114 Q C -0.258 175.738 176.000 -0.007 0.000 1.034 114 Q CA -1.006 54.808 55.803 0.018 0.000 0.736 114 Q CB 0.987 29.744 28.738 0.031 0.000 1.210 114 Q HN 0.604 nan 8.270 nan 0.000 0.500 115 R N 0.974 121.452 120.500 -0.037 0.000 2.738 115 R HA 0.178 4.513 4.340 -0.008 0.000 0.268 115 R C 0.425 176.705 176.300 -0.033 0.000 1.062 115 R CA 0.033 56.098 56.100 -0.059 0.000 1.158 115 R CB 0.497 30.746 30.300 -0.084 0.000 1.046 115 R HN 0.844 nan 8.270 nan 0.000 0.493 116 D N 0.663 121.042 120.400 -0.036 0.000 2.191 116 D HA -0.221 4.414 4.640 -0.008 0.000 0.195 116 D C 0.981 177.272 176.300 -0.016 0.000 1.003 116 D CA 2.072 56.059 54.000 -0.022 0.000 0.867 116 D CB -0.065 40.721 40.800 -0.024 0.000 0.926 116 D HN 0.648 nan 8.370 nan 0.000 0.450 117 D N -1.588 118.801 120.400 -0.019 0.000 2.092 117 D HA 0.071 4.706 4.640 -0.008 0.000 0.203 117 D C 1.637 177.933 176.300 -0.007 0.000 0.978 117 D CA 1.653 55.646 54.000 -0.011 0.000 0.861 117 D CB -0.642 40.151 40.800 -0.011 0.000 1.005 117 D HN 0.264 nan 8.370 nan 0.000 0.450 118 G N -1.670 107.126 108.800 -0.007 0.000 4.511 118 G HA2 -0.042 3.913 3.960 -0.008 0.000 0.220 118 G HA3 -0.042 3.913 3.960 -0.008 0.000 0.220 118 G C -0.211 174.691 174.900 0.003 0.000 0.733 118 G CA -0.687 44.412 45.100 -0.001 0.000 0.897 118 G HN 0.146 nan 8.290 nan 0.000 0.691 119 R N 0.616 121.117 120.500 0.001 0.000 2.590 119 R HA 0.363 4.698 4.340 -0.008 0.000 0.274 119 R C -0.306 176.001 176.300 0.012 0.000 1.061 119 R CA 0.156 56.262 56.100 0.010 0.000 1.081 119 R CB 0.848 31.154 30.300 0.010 0.000 0.984 119 R HN 0.049 nan 8.270 nan 0.000 0.448 120 I N 3.461 124.045 120.570 0.023 0.000 2.354 120 I HA 0.185 4.350 4.170 -0.008 0.000 0.286 120 I C 0.299 176.445 176.117 0.047 0.000 1.007 120 I CA -0.218 61.096 61.300 0.024 0.000 1.167 120 I CB 1.263 39.268 38.000 0.008 0.000 1.320 120 I HN 0.526 nan 8.210 nan 0.000 0.458 121 E N 6.627 126.874 120.200 0.078 0.000 2.204 121 E HA 0.570 4.915 4.350 -0.008 0.000 0.276 121 E C -0.841 175.839 176.600 0.133 0.000 0.974 121 E CA -0.830 55.665 56.400 0.158 0.000 0.815 121 E CB 2.721 32.617 29.700 0.327 0.000 1.119 121 E HN 0.418 nan 8.360 nan 0.000 0.393 122 L N 3.341 124.619 121.223 0.091 0.000 2.305 122 L HA 0.373 4.708 4.340 -0.008 0.000 0.284 122 L C -0.856 176.034 176.870 0.033 0.000 1.013 122 L CA -0.992 53.867 54.840 0.033 0.000 0.819 122 L CB 1.153 43.183 42.059 -0.049 0.000 1.227 122 L HN 0.266 nan 8.230 nan 0.000 0.417 123 L N 3.046 124.321 121.223 0.086 0.000 2.305 123 L HA 0.436 4.772 4.340 -0.008 0.000 0.284 123 L C -0.121 176.773 176.870 0.039 0.000 1.013 123 L CA 0.211 55.084 54.840 0.055 0.000 0.819 123 L CB 1.855 44.029 42.059 0.191 0.000 1.227 123 L HN 0.474 nan 8.230 nan 0.000 0.417 124 S N 5.298 120.960 115.700 -0.064 0.000 2.423 124 S HA 0.468 4.933 4.470 -0.008 0.000 0.317 124 S C -0.570 173.906 174.600 -0.207 0.000 1.065 124 S CA -0.572 57.587 58.200 -0.068 0.000 1.111 124 S CB -0.033 63.160 63.200 -0.011 0.000 0.968 124 S HN 0.596 nan 8.310 nan 0.000 0.474 125 L N 6.417 127.562 121.223 -0.130 0.000 2.331 125 L HA 0.546 4.882 4.340 -0.008 0.000 0.278 125 L C -0.351 176.347 176.870 -0.286 0.000 1.106 125 L CA 0.533 55.241 54.840 -0.220 0.000 0.824 125 L CB 0.383 42.397 42.059 -0.076 0.000 1.142 125 L HN 0.473 nan 8.230 nan 0.000 0.443 126 K N 3.544 123.687 120.400 -0.429 0.000 2.395 126 K HA 0.702 5.017 4.320 -0.008 0.000 0.247 126 K C -0.061 176.313 176.600 -0.377 0.000 0.973 126 K CA -0.149 55.841 56.287 -0.496 0.000 0.828 126 K CB 1.916 33.823 32.500 -0.988 0.000 1.272 126 K HN 0.624 nan 8.250 nan 0.000 0.439 127 A N 1.371 123.975 122.820 -0.361 0.000 2.134 127 A HA 0.367 4.682 4.320 -0.008 0.000 0.223 127 A C 1.082 178.060 177.584 -1.010 0.000 1.738 127 A CA 1.043 52.756 52.037 -0.539 0.000 0.722 127 A CB -0.926 18.014 19.000 -0.101 0.000 1.346 127 A HN 0.653 nan 8.150 nan 0.000 0.557 128 G N -0.965 107.477 108.800 -0.598 0.000 2.486 128 G HA2 0.282 4.238 3.960 -0.008 0.000 0.272 128 G HA3 0.282 4.238 3.960 -0.008 0.000 0.272 128 G C 0.836 175.509 174.900 -0.378 0.000 1.426 128 G CA 0.117 44.858 45.100 -0.598 0.000 1.058 128 G HN 0.287 nan 8.290 nan 0.000 0.531 129 K N -1.470 118.832 120.400 -0.162 0.000 2.052 129 K HA -0.204 4.111 4.320 -0.008 0.000 0.215 129 K C 0.613 177.291 176.600 0.131 0.000 1.053 129 K CA 1.517 57.786 56.287 -0.030 0.000 0.934 129 K CB -0.283 32.215 32.500 -0.005 0.000 0.717 129 K HN 0.548 nan 8.250 nan 0.000 0.450 130 W N 1.092 122.332 121.300 -0.100 0.000 4.700 130 W HA -0.196 4.458 4.660 -0.009 0.000 0.418 130 W C -1.055 175.461 176.519 -0.005 0.000 1.649 130 W CA 0.382 57.702 57.345 -0.042 0.000 0.850 130 W CB -2.244 27.198 29.460 -0.030 0.000 2.869 130 W HN -0.148 nan 8.180 nan 0.000 1.211 131 T N 4.529 118.960 114.554 -0.205 0.000 2.851 131 T HA 0.574 4.919 4.350 -0.008 0.000 0.298 131 T C 0.643 175.037 174.700 -0.509 0.000 0.977 131 T CA 0.443 62.339 62.100 -0.339 0.000 1.126 131 T CB 0.789 69.533 68.868 -0.206 0.000 0.916 131 T HN 0.469 nan 8.240 nan 0.000 0.529 132 I N -0.980 119.228 120.570 -0.604 0.000 2.509 132 I HA 0.787 4.952 4.170 -0.008 0.000 0.293 132 I C 0.163 176.078 176.117 -0.337 0.000 1.020 132 I CA -1.510 59.465 61.300 -0.541 0.000 1.088 132 I CB 1.072 38.628 38.000 -0.741 0.000 1.267 132 I HN 0.542 nan 8.210 nan 0.000 0.430 133 Q N 3.952 123.612 119.800 -0.235 0.000 2.421 133 Q HA 0.260 4.595 4.340 -0.008 0.000 0.255 133 Q C 0.696 176.597 176.000 -0.165 0.000 1.013 133 Q CA 0.067 55.767 55.803 -0.170 0.000 0.895 133 Q CB 0.703 29.369 28.738 -0.119 0.000 1.271 133 Q HN 0.925 nan 8.270 nan 0.000 0.460 134 L N 1.312 122.448 121.223 -0.146 0.000 2.137 134 L HA -0.238 4.097 4.340 -0.008 0.000 0.213 134 L C 2.763 179.561 176.870 -0.121 0.000 1.085 134 L CA 2.750 57.500 54.840 -0.151 0.000 0.760 134 L CB -0.207 41.777 42.059 -0.125 0.000 0.893 134 L HN 1.096 nan 8.230 nan 0.000 0.434 135 T N -4.482 110.019 114.554 -0.089 0.000 2.812 135 T HA -0.164 4.181 4.350 -0.008 0.000 0.264 135 T C 2.013 176.672 174.700 -0.067 0.000 1.042 135 T CA 1.620 63.682 62.100 -0.063 0.000 1.140 135 T CB -0.477 68.363 68.868 -0.048 0.000 0.870 135 T HN 0.284 nan 8.240 nan 0.000 0.445 136 M N 1.353 120.903 119.600 -0.084 0.000 2.175 136 M HA 0.600 5.075 4.480 -0.008 0.000 0.264 136 M C 2.875 179.132 176.300 -0.073 0.000 1.063 136 M CA 2.017 57.271 55.300 -0.077 0.000 1.119 136 M CB -2.104 30.441 32.600 -0.092 0.000 1.377 136 M HN 0.742 nan 8.290 nan 0.000 0.415 137 A N -0.243 122.519 122.820 -0.097 0.000 1.902 137 A HA 0.020 4.335 4.320 -0.008 0.000 0.217 137 A C 2.430 179.990 177.584 -0.040 0.000 1.181 137 A CA 1.961 53.959 52.037 -0.065 0.000 0.623 137 A CB -1.107 17.828 19.000 -0.108 0.000 0.818 137 A HN 0.623 nan 8.150 nan 0.000 0.443 138 V N -0.219 119.658 119.914 -0.062 0.000 2.295 138 V HA -0.284 3.832 4.120 -0.008 0.000 0.246 138 V C 3.304 179.378 176.094 -0.033 0.000 1.049 138 V CA 2.663 64.941 62.300 -0.037 0.000 1.024 138 V CB -1.428 30.378 31.823 -0.028 0.000 0.648 138 V HN 0.794 nan 8.190 nan 0.000 0.447 139 Q N -0.847 118.924 119.800 -0.049 0.000 2.084 139 Q HA -0.202 4.133 4.340 -0.008 0.000 0.202 139 Q C 2.115 178.049 176.000 -0.111 0.000 0.978 139 Q CA 2.148 57.913 55.803 -0.064 0.000 0.844 139 Q CB -0.782 27.921 28.738 -0.060 0.000 0.898 139 Q HN 0.546 nan 8.270 nan 0.000 0.426 140 L N 1.141 122.286 121.223 -0.129 0.000 2.093 140 L HA -0.076 4.259 4.340 -0.008 0.000 0.208 140 L C 2.272 178.941 176.870 -0.336 0.000 1.085 140 L CA 2.042 56.699 54.840 -0.305 0.000 0.755 140 L CB -0.555 41.403 42.059 -0.167 0.000 0.904 140 L HN 0.671 nan 8.230 nan 0.000 0.435 141 N N -0.256 118.421 118.700 -0.039 0.000 2.149 141 N HA -0.232 4.504 4.740 -0.008 0.000 0.188 141 N C 1.921 177.454 175.510 0.039 0.000 1.019 141 N CA 1.927 55.030 53.050 0.089 0.000 0.857 141 N CB -0.019 38.515 38.487 0.078 0.000 0.997 141 N HN 0.297 nan 8.380 nan 0.000 0.426 142 K N 0.229 120.613 120.400 -0.026 0.000 2.057 142 K HA 0.167 4.483 4.320 -0.008 0.000 0.206 142 K C 2.258 178.837 176.600 -0.036 0.000 1.050 142 K CA 1.422 57.698 56.287 -0.019 0.000 0.935 142 K CB -1.414 31.068 32.500 -0.030 0.000 0.715 142 K HN 0.436 nan 8.250 nan 0.000 0.439 143 A N 0.065 122.803 122.820 -0.136 0.000 1.902 143 A HA 0.097 4.412 4.320 -0.008 0.000 0.217 143 A C 2.320 179.873 177.584 -0.052 0.000 1.181 143 A CA 1.511 53.450 52.037 -0.164 0.000 0.623 143 A CB -0.529 18.272 19.000 -0.331 0.000 0.818 143 A HN 0.540 nan 8.150 nan 0.000 0.443 144 F N -0.806 119.175 119.950 0.052 0.000 2.163 144 F HA -0.099 4.422 4.527 -0.009 0.000 0.297 144 F C 3.043 178.876 175.800 0.054 0.000 1.094 144 F CA 1.135 59.165 58.000 0.051 0.000 1.290 144 F CB -0.862 38.149 39.000 0.018 0.000 1.017 144 F HN 0.524 nan 8.300 nan 0.000 0.483 145 H N 0.177 119.378 119.070 0.218 0.000 2.352 145 H HA -0.070 4.481 4.556 -0.008 0.000 0.299 145 H C 2.108 177.510 175.328 0.124 0.000 1.097 145 H CA 2.060 58.190 56.048 0.136 0.000 1.311 145 H CB -1.245 28.570 29.762 0.089 0.000 1.377 145 H HN 0.370 nan 8.280 nan 0.000 0.504 146 E N 0.676 120.942 120.200 0.111 0.000 2.268 146 E HA 0.066 4.412 4.350 -0.008 0.000 0.195 146 E C 2.172 178.878 176.600 0.177 0.000 0.995 146 E CA 0.960 57.423 56.400 0.105 0.000 0.836 146 E CB -0.381 29.355 29.700 0.061 0.000 0.763 146 E HN 0.870 nan 8.360 nan 0.000 0.491 147 I N 0.226 120.940 120.570 0.240 0.000 2.206 147 I HA -0.089 4.077 4.170 -0.008 0.000 0.239 147 I C 3.119 179.438 176.117 0.337 0.000 1.078 147 I CA 1.342 62.862 61.300 0.367 0.000 1.367 147 I CB -0.159 38.087 38.000 0.410 0.000 1.078 147 I HN 0.380 nan 8.210 nan 0.000 0.413 148 I N 1.088 121.799 120.570 0.235 0.000 2.394 148 I HA -0.239 3.926 4.170 -0.008 0.000 0.251 148 I C 2.611 178.818 176.117 0.151 0.000 1.136 148 I CA 2.323 63.728 61.300 0.176 0.000 1.425 148 I CB -2.491 35.579 38.000 0.116 0.000 1.079 148 I HN 0.459 nan 8.210 nan 0.000 0.425 149 N N 1.185 119.965 118.700 0.132 0.000 2.064 149 N HA -0.279 4.456 4.740 -0.008 0.000 0.200 149 N C 1.267 176.816 175.510 0.065 0.000 1.028 149 N CA 2.273 55.373 53.050 0.084 0.000 0.880 149 N CB -1.112 37.417 38.487 0.069 0.000 1.062 149 N HN 0.910 nan 8.380 nan 0.000 0.454 150 N N -2.022 116.727 118.700 0.083 0.000 2.566 150 N HA 0.470 5.206 4.740 -0.008 0.000 0.299 150 N C -0.570 175.035 175.510 0.158 0.000 1.277 150 N CA -0.262 52.761 53.050 -0.045 0.000 0.965 150 N CB 0.025 38.294 38.487 -0.363 0.000 1.142 150 N HN 0.488 nan 8.380 nan 0.000 0.596 151 Y N -2.462 117.888 120.300 0.083 0.000 3.003 151 Y HA -0.117 4.435 4.550 0.003 0.000 0.211 151 Y C -1.773 174.161 175.900 0.056 0.000 1.192 151 Y CA -0.802 57.343 58.100 0.076 0.000 0.795 151 Y CB -2.015 36.510 38.460 0.108 0.000 1.172 151 Y HN 0.485 nan 8.280 nan 0.000 0.420 152 P HA 0.102 nan 4.420 nan 0.000 0.253 152 P C 1.254 178.608 177.300 0.091 0.000 1.508 152 P CA 0.997 64.165 63.100 0.112 0.000 0.883 152 P CB 0.299 32.045 31.700 0.077 0.000 1.519 153 G N 0.644 109.509 108.800 0.110 0.000 2.486 153 G HA2 0.027 3.982 3.960 -0.008 0.000 0.210 153 G HA3 0.027 3.982 3.960 -0.008 0.000 0.210 153 G C 0.716 175.647 174.900 0.052 0.000 1.168 153 G CA 0.368 45.514 45.100 0.077 0.000 0.820 153 G HN 0.285 nan 8.290 nan 0.000 0.544 154 V N -3.388 116.553 119.914 0.045 0.000 2.666 154 V HA 0.815 4.931 4.120 -0.008 0.000 0.306 154 V C -0.027 176.049 176.094 -0.031 0.000 1.156 154 V CA -0.365 61.933 62.300 -0.003 0.000 1.274 154 V CB 0.168 31.971 31.823 -0.033 0.000 1.536 154 V HN 0.622 nan 8.190 nan 0.000 0.640 155 A N -0.242 122.585 122.820 0.011 0.000 3.464 155 A HA 0.490 4.806 4.320 -0.008 0.000 0.243 155 A C 0.266 177.873 177.584 0.039 0.000 1.100 155 A CA -0.109 51.933 52.037 0.009 0.000 0.957 155 A CB 0.072 19.082 19.000 0.016 0.000 1.340 155 A HN 0.387 nan 8.150 nan 0.000 0.645 156 D N 0.909 121.334 120.400 0.042 0.000 2.178 156 D HA -0.046 4.589 4.640 -0.008 0.000 0.201 156 D C 0.675 177.015 176.300 0.067 0.000 0.980 156 D CA 1.641 55.673 54.000 0.054 0.000 0.842 156 D CB 0.250 41.082 40.800 0.054 0.000 0.948 156 D HN 0.576 nan 8.370 nan 0.000 0.472 157 N N -0.525 118.216 118.700 0.070 0.000 2.431 157 N HA 0.224 4.960 4.740 -0.008 0.000 0.275 157 N C -1.697 173.834 175.510 0.035 0.000 1.091 157 N CA -0.433 52.668 53.050 0.084 0.000 0.922 157 N CB 1.437 40.025 38.487 0.168 0.000 1.666 157 N HN -0.175 nan 8.380 nan 0.000 0.484 158 I N 2.023 122.553 120.570 -0.067 0.000 2.525 158 I HA 0.496 4.661 4.170 -0.008 0.000 0.301 158 I C -0.344 175.595 176.117 -0.297 0.000 0.992 158 I CA -0.846 60.332 61.300 -0.204 0.000 1.162 158 I CB 1.991 39.754 38.000 -0.394 0.000 1.332 158 I HN 0.119 nan 8.210 nan 0.000 0.458 159 V N 5.814 125.508 119.914 -0.367 0.000 2.686 159 V HA 0.285 4.400 4.120 -0.008 0.000 0.306 159 V C -0.369 175.411 176.094 -0.525 0.000 1.065 159 V CA -0.759 61.214 62.300 -0.544 0.000 0.894 159 V CB 2.170 33.493 31.823 -0.834 0.000 1.004 159 V HN 0.356 nan 8.190 nan 0.000 0.424 160 V N 3.519 123.102 119.914 -0.551 0.000 2.339 160 V HA 0.516 4.632 4.120 -0.008 0.000 0.261 160 V C 0.959 176.731 176.094 -0.537 0.000 1.058 160 V CA -0.126 61.871 62.300 -0.506 0.000 0.897 160 V CB 1.066 32.611 31.823 -0.463 0.000 1.052 160 V HN 0.985 nan 8.190 nan 0.000 0.480 161 G N 4.041 112.549 108.800 -0.487 0.000 2.356 161 G HA2 0.480 4.435 3.960 -0.008 0.000 0.312 161 G HA3 0.480 4.435 3.960 -0.008 0.000 0.312 161 G C -0.454 173.991 174.900 -0.758 0.000 1.096 161 G CA -0.300 44.535 45.100 -0.441 0.000 0.950 161 G HN 0.539 nan 8.290 nan 0.000 0.428 162 V N 5.262 124.809 119.914 -0.611 0.000 2.304 162 V HA 0.118 4.234 4.120 -0.008 0.000 0.262 162 V C 0.993 176.725 176.094 -0.604 0.000 1.061 162 V CA -0.561 61.400 62.300 -0.566 0.000 0.872 162 V CB -0.167 31.470 31.823 -0.309 0.000 1.077 162 V HN 0.790 nan 8.190 nan 0.000 0.480 163 F N 4.687 124.121 119.950 -0.860 0.000 2.604 163 F HA 0.211 4.733 4.527 -0.008 0.000 0.298 163 F C 0.461 176.386 175.800 0.208 0.000 1.131 163 F CA -0.100 57.523 58.000 -0.629 0.000 1.457 163 F CB -0.464 38.126 39.000 -0.685 0.000 1.095 163 F HN 0.444 nan 8.300 nan 0.000 0.574 164 Y N -1.191 118.839 120.300 -0.450 0.000 2.597 164 Y HA 0.719 5.264 4.550 -0.007 0.000 0.340 164 Y C -0.209 175.597 175.900 -0.157 0.000 1.097 164 Y CA -1.663 56.326 58.100 -0.185 0.000 1.037 164 Y CB 1.174 39.516 38.460 -0.197 0.000 1.305 164 Y HN 0.440 nan 8.280 nan 0.000 0.463 165 G N 2.256 111.085 108.800 0.048 0.000 2.699 165 G HA2 0.133 4.089 3.960 -0.008 0.000 0.686 165 G HA3 0.133 4.089 3.960 -0.008 0.000 0.686 165 G C -1.593 173.307 174.900 0.000 0.000 1.301 165 G CA -0.535 44.555 45.100 -0.017 0.000 0.816 165 G HN 1.524 nan 8.290 nan 0.000 0.595 166 N N -1.912 116.781 118.700 -0.012 0.000 2.563 166 N HA 0.721 5.456 4.740 -0.008 0.000 0.288 166 N C 0.870 176.433 175.510 0.089 0.000 1.246 166 N CA 0.042 53.089 53.050 -0.004 0.000 0.946 166 N CB 1.524 39.895 38.487 -0.194 0.000 1.213 166 N HN 1.193 nan 8.380 nan 0.000 0.578 167 S N -3.057 112.753 115.700 0.183 0.000 2.568 167 S HA 0.165 4.630 4.470 -0.008 0.000 0.232 167 S C -0.301 174.437 174.600 0.230 0.000 0.975 167 S CA -0.441 57.916 58.200 0.261 0.000 0.949 167 S CB -0.930 62.502 63.200 0.386 0.000 0.829 167 S HN 0.528 nan 8.310 nan 0.000 0.479 168 H N 2.284 121.378 119.070 0.041 0.000 3.034 168 H HA 0.434 4.985 4.556 -0.008 0.000 0.324 168 H C 1.676 176.987 175.328 -0.028 0.000 1.015 168 H CA 1.342 57.397 56.048 0.012 0.000 1.429 168 H CB 0.060 29.833 29.762 0.018 0.000 1.429 168 H HN 0.437 nan 8.280 nan 0.000 0.585 169 G N 1.639 110.459 108.800 0.033 0.000 5.045 169 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.229 169 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.229 169 G C 1.229 176.067 174.900 -0.104 0.000 1.440 169 G CA 0.639 45.719 45.100 -0.034 0.000 0.936 169 G HN 0.959 nan 8.290 nan 0.000 0.690 170 L N 1.438 122.563 121.223 -0.162 0.000 2.930 170 L HA 0.754 5.089 4.340 -0.008 0.000 0.250 170 L C 2.011 178.539 176.870 -0.570 0.000 1.320 170 L CA 2.495 57.128 54.840 -0.345 0.000 1.163 170 L CB -1.226 40.596 42.059 -0.394 0.000 1.542 170 L HN 0.899 nan 8.230 nan 0.000 0.428 171 T N -1.815 112.558 114.554 -0.302 0.000 2.990 171 T HA -0.015 4.330 4.350 -0.008 0.000 0.250 171 T C 1.767 176.406 174.700 -0.102 0.000 1.041 171 T CA 0.882 62.875 62.100 -0.178 0.000 1.010 171 T CB -0.168 68.715 68.868 0.025 0.000 1.003 171 T HN 0.873 nan 8.240 nan 0.000 0.499 172 D N 1.468 121.792 120.400 -0.127 0.000 2.144 172 D HA -0.080 4.556 4.640 -0.008 0.000 0.199 172 D C 2.054 178.284 176.300 -0.116 0.000 0.984 172 D CA 1.631 55.577 54.000 -0.091 0.000 0.834 172 D CB -0.333 40.416 40.800 -0.086 0.000 0.955 172 D HN 0.510 nan 8.370 nan 0.000 0.465 173 K N 0.690 120.969 120.400 -0.202 0.000 2.217 173 K HA -0.070 4.246 4.320 -0.008 0.000 0.202 173 K C 2.225 178.780 176.600 -0.075 0.000 1.051 173 K CA 0.848 57.011 56.287 -0.206 0.000 0.952 173 K CB -1.569 30.747 32.500 -0.307 0.000 0.736 173 K HN 0.489 nan 8.250 nan 0.000 0.453 174 Y N 0.361 120.610 120.300 -0.086 0.000 2.220 174 Y HA -0.178 4.367 4.550 -0.008 0.000 0.291 174 Y C 3.401 179.271 175.900 -0.050 0.000 1.129 174 Y CA 1.031 59.101 58.100 -0.050 0.000 1.161 174 Y CB -0.040 38.407 38.460 -0.021 0.000 0.997 174 Y HN 0.392 nan 8.280 nan 0.000 0.522 175 R N 1.017 121.584 120.500 0.111 0.000 2.105 175 R HA -0.145 4.190 4.340 -0.008 0.000 0.239 175 R C 1.786 178.095 176.300 0.015 0.000 1.135 175 R CA 1.934 58.060 56.100 0.044 0.000 0.967 175 R CB -1.735 28.582 30.300 0.029 0.000 0.861 175 R HN 0.494 nan 8.270 nan 0.000 0.442 176 I N 0.148 120.711 120.570 -0.013 0.000 2.233 176 I HA -0.132 4.033 4.170 -0.008 0.000 0.243 176 I C 2.641 178.753 176.117 -0.008 0.000 1.093 176 I CA 1.284 62.557 61.300 -0.046 0.000 1.380 176 I CB -0.229 37.662 38.000 -0.182 0.000 1.067 176 I HN 0.325 nan 8.210 nan 0.000 0.413 177 L N 0.871 122.108 121.223 0.024 0.000 2.189 177 L HA -0.246 4.089 4.340 -0.008 0.000 0.214 177 L C 2.575 179.491 176.870 0.076 0.000 1.097 177 L CA 1.666 56.557 54.840 0.085 0.000 0.764 177 L CB -0.206 41.950 42.059 0.162 0.000 0.900 177 L HN 0.158 nan 8.230 nan 0.000 0.436 178 R N -0.269 120.240 120.500 0.016 0.000 2.140 178 R HA 0.294 4.630 4.340 -0.008 0.000 0.213 178 R C 0.327 176.614 176.300 -0.023 0.000 1.059 178 R CA 0.515 56.588 56.100 -0.046 0.000 1.000 178 R CB 0.273 30.512 30.300 -0.101 0.000 0.910 178 R HN 0.442 nan 8.270 nan 0.000 0.455 179 G N -0.189 108.612 108.800 0.002 0.000 3.305 179 G HA2 0.259 4.214 3.960 -0.008 0.000 0.649 179 G HA3 0.259 4.214 3.960 -0.008 0.000 0.649 179 G C -0.641 174.271 174.900 0.020 0.000 1.255 179 G CA -0.437 44.672 45.100 0.015 0.000 1.137 179 G HN 0.282 nan 8.290 nan 0.000 0.535 180 I N -1.394 119.200 120.570 0.041 0.000 2.677 180 I HA 0.768 4.934 4.170 -0.008 0.000 0.322 180 I C 0.399 176.566 176.117 0.083 0.000 1.504 180 I CA 0.616 61.945 61.300 0.049 0.000 0.791 180 I CB -0.423 37.601 38.000 0.039 0.000 1.924 180 I HN 1.909 nan 8.210 nan 0.000 0.595 181 N N 1.617 120.362 118.700 0.075 0.000 2.406 181 N HA 0.477 5.212 4.740 -0.008 0.000 0.274 181 N C 0.920 176.449 175.510 0.033 0.000 1.249 181 N CA 0.678 53.773 53.050 0.075 0.000 0.951 181 N CB 0.087 38.602 38.487 0.046 0.000 1.241 181 N HN 1.320 nan 8.380 nan 0.000 0.485 182 T N -0.972 113.598 114.554 0.026 0.000 4.022 182 T HA 0.413 4.758 4.350 -0.008 0.000 0.347 182 T C 1.950 176.623 174.700 -0.045 0.000 1.227 182 T CA 0.732 62.829 62.100 -0.005 0.000 0.898 182 T CB -0.279 68.593 68.868 0.006 0.000 2.033 182 T HN 0.492 nan 8.240 nan 0.000 0.525 183 G N -0.126 108.642 108.800 -0.053 0.000 2.484 183 G HA2 0.192 4.147 3.960 -0.008 0.000 0.218 183 G HA3 0.192 4.147 3.960 -0.008 0.000 0.218 183 G C 1.730 176.562 174.900 -0.114 0.000 1.130 183 G CA 0.625 45.685 45.100 -0.065 0.000 0.784 183 G HN 0.976 nan 8.290 nan 0.000 0.543 184 A N 0.298 123.008 122.820 -0.183 0.000 2.067 184 A HA 0.232 4.547 4.320 -0.008 0.000 0.219 184 A C 1.770 179.113 177.584 -0.402 0.000 1.158 184 A CA 1.756 53.587 52.037 -0.344 0.000 0.661 184 A CB -1.259 17.398 19.000 -0.572 0.000 0.801 184 A HN 1.594 nan 8.150 nan 0.000 0.452 185 N N 0.397 118.937 118.700 -0.266 0.000 2.705 185 N HA -0.219 4.516 4.740 -0.008 0.000 0.255 185 N C 0.055 175.492 175.510 -0.122 0.000 1.008 185 N CA 1.046 54.013 53.050 -0.139 0.000 0.742 185 N CB -2.630 35.806 38.487 -0.085 0.000 0.906 185 N HN 0.760 nan 8.380 nan 0.000 0.541 186 H N -1.255 117.810 119.070 -0.009 0.000 3.016 186 H HA 0.192 4.743 4.556 -0.008 0.000 0.345 186 H C 1.585 176.909 175.328 -0.006 0.000 1.066 186 H CA 0.709 56.751 56.048 -0.010 0.000 1.390 186 H CB 0.263 30.019 29.762 -0.011 0.000 1.344 186 H HN 0.906 nan 8.280 nan 0.000 0.605 187 N N 2.716 121.486 118.700 0.117 0.000 2.950 187 N HA 0.323 5.058 4.740 -0.008 0.000 0.313 187 N C 0.177 175.720 175.510 0.055 0.000 1.213 187 N CA 0.304 53.390 53.050 0.060 0.000 1.184 187 N CB -0.718 37.792 38.487 0.038 0.000 1.454 187 N HN 0.485 nan 8.380 nan 0.000 0.532 188 V N -2.449 117.503 119.914 0.063 0.000 2.925 188 V HA 0.742 4.857 4.120 -0.008 0.000 0.311 188 V C -0.368 175.752 176.094 0.044 0.000 1.104 188 V CA -1.307 61.025 62.300 0.053 0.000 0.954 188 V CB 1.509 33.367 31.823 0.058 0.000 1.022 188 V HN 0.309 nan 8.190 nan 0.000 0.427 189 I N 1.685 122.279 120.570 0.040 0.000 2.437 189 I HA 0.432 4.598 4.170 -0.008 0.000 0.298 189 I C -0.534 175.601 176.117 0.030 0.000 0.984 189 I CA -0.366 60.954 61.300 0.034 0.000 1.214 189 I CB 1.455 39.476 38.000 0.036 0.000 1.365 189 I HN 0.605 nan 8.210 nan 0.000 0.469 190 D N 6.314 126.727 120.400 0.022 0.000 2.367 190 D HA 0.141 4.777 4.640 -0.008 0.000 0.255 190 D C 0.906 177.209 176.300 0.004 0.000 1.300 190 D CA 0.327 54.333 54.000 0.011 0.000 0.959 190 D CB 0.339 41.146 40.800 0.011 0.000 1.064 190 D HN 0.423 nan 8.370 nan 0.000 0.509 191 I N -1.874 118.691 120.570 -0.009 0.000 3.927 191 I HA 0.165 4.331 4.170 -0.008 0.000 0.332 191 I C 2.097 178.156 176.117 -0.097 0.000 1.485 191 I CA -0.648 60.634 61.300 -0.030 0.000 1.131 191 I CB 0.064 38.060 38.000 -0.007 0.000 1.092 191 I HN 0.092 nan 8.210 nan 0.000 0.410 192 R N 1.463 121.910 120.500 -0.088 0.000 2.178 192 R HA -0.246 4.089 4.340 -0.008 0.000 0.257 192 R C 1.481 177.665 176.300 -0.193 0.000 1.163 192 R CA 2.785 58.804 56.100 -0.134 0.000 0.981 192 R CB -1.785 28.483 30.300 -0.053 0.000 0.878 192 R HN 0.540 nan 8.270 nan 0.000 0.454 193 D N -0.928 119.420 120.400 -0.087 0.000 2.249 193 D HA 0.058 4.693 4.640 -0.008 0.000 0.205 193 D C 2.034 178.351 176.300 0.029 0.000 0.962 193 D CA 1.928 55.932 54.000 0.006 0.000 0.860 193 D CB 0.183 41.007 40.800 0.041 0.000 0.955 193 D HN 0.654 nan 8.370 nan 0.000 0.505 194 K N -0.022 120.330 120.400 -0.079 0.000 2.358 194 K HA 0.369 4.684 4.320 -0.008 0.000 0.200 194 K C 0.442 176.951 176.600 -0.152 0.000 1.030 194 K CA 0.054 56.325 56.287 -0.027 0.000 1.097 194 K CB 0.690 33.188 32.500 -0.003 0.000 0.862 194 K HN 0.014 nan 8.250 nan 0.000 0.534 195 V N 2.628 122.262 119.914 -0.466 0.000 2.577 195 V HA 0.460 4.575 4.120 -0.008 0.000 0.303 195 V C -1.284 174.285 176.094 -0.875 0.000 1.042 195 V CA -1.066 60.915 62.300 -0.532 0.000 0.872 195 V CB 1.499 33.076 31.823 -0.410 0.000 0.998 195 V HN 0.598 nan 8.190 nan 0.000 0.423 196 H N 2.817 121.602 119.070 -0.475 0.000 2.894 196 H HA 0.505 5.057 4.556 -0.007 0.000 0.367 196 H C -1.324 173.501 175.328 -0.838 0.000 1.144 196 H CA -0.635 55.019 56.048 -0.656 0.000 1.180 196 H CB 2.575 31.796 29.762 -0.901 0.000 1.758 196 H HN 0.383 nan 8.280 nan 0.000 0.541 197 V N 3.624 123.148 119.914 -0.650 0.000 2.318 197 V HA 0.189 4.304 4.120 -0.008 0.000 0.271 197 V C -0.654 175.068 176.094 -0.620 0.000 1.030 197 V CA -0.552 61.331 62.300 -0.695 0.000 0.844 197 V CB -0.504 30.767 31.823 -0.919 0.000 1.015 197 V HN 0.563 nan 8.190 nan 0.000 0.460 198 Y N 3.115 123.225 120.300 -0.317 0.000 2.331 198 Y HA 0.732 5.277 4.550 -0.008 0.000 0.338 198 Y C 0.528 176.350 175.900 -0.131 0.000 0.976 198 Y CA -0.644 57.341 58.100 -0.192 0.000 1.137 198 Y CB 1.692 40.018 38.460 -0.222 0.000 1.172 198 Y HN 0.685 nan 8.280 nan 0.000 0.478 199 A N 2.441 125.320 122.820 0.100 0.000 2.356 199 A HA 0.845 5.161 4.320 -0.008 0.000 0.323 199 A C 0.695 178.357 177.584 0.130 0.000 1.119 199 A CA -0.048 52.023 52.037 0.056 0.000 0.790 199 A CB 0.653 19.689 19.000 0.060 0.000 1.273 199 A HN 1.107 nan 8.150 nan 0.000 0.452 200 G N 1.107 109.987 108.800 0.132 0.000 2.596 200 G HA2 -0.396 3.560 3.960 -0.008 0.000 0.304 200 G HA3 -0.396 3.560 3.960 -0.008 0.000 0.304 200 G C 1.295 176.395 174.900 0.333 0.000 1.189 200 G CA 1.121 46.357 45.100 0.226 0.000 0.986 200 G HN 1.137 nan 8.290 nan 0.000 0.548 201 K N 0.116 120.646 120.400 0.218 0.000 2.103 201 K HA -0.118 4.198 4.320 -0.008 0.000 0.207 201 K C 2.437 179.120 176.600 0.139 0.000 1.048 201 K CA 2.036 58.425 56.287 0.171 0.000 0.930 201 K CB -0.184 32.366 32.500 0.082 0.000 0.716 201 K HN 0.475 nan 8.250 nan 0.000 0.444 202 E N 0.096 120.367 120.200 0.119 0.000 2.072 202 E HA -0.183 4.163 4.350 -0.008 0.000 0.191 202 E C 1.755 178.375 176.600 0.034 0.000 0.985 202 E CA 0.852 57.278 56.400 0.043 0.000 0.801 202 E CB -0.325 29.432 29.700 0.096 0.000 0.750 202 E HN 0.326 nan 8.360 nan 0.000 0.452 203 F N 0.235 120.172 119.950 -0.022 0.000 2.065 203 F HA -0.249 4.273 4.527 -0.008 0.000 0.298 203 F C 1.971 177.678 175.800 -0.156 0.000 1.112 203 F CA 1.831 59.754 58.000 -0.128 0.000 1.212 203 F CB -0.701 38.096 39.000 -0.337 0.000 0.975 203 F HN 0.014 nan 8.300 nan 0.000 0.476 204 W N -0.251 120.919 121.300 -0.217 0.000 2.418 204 W HA -0.059 4.597 4.660 -0.007 0.000 0.292 204 W C 3.035 179.282 176.519 -0.453 0.000 1.213 204 W CA 1.220 58.286 57.345 -0.465 0.000 1.283 204 W CB -0.998 28.334 29.460 -0.214 0.000 1.119 204 W HN 0.007 nan 8.180 nan 0.000 0.542 205 S N -0.170 115.470 115.700 -0.100 0.000 2.343 205 S HA -0.276 4.189 4.470 -0.008 0.000 0.219 205 S C 1.521 175.976 174.600 -0.241 0.000 1.033 205 S CA 1.801 59.898 58.200 -0.173 0.000 1.014 205 S CB -0.898 62.222 63.200 -0.133 0.000 0.915 205 S HN 0.436 nan 8.310 nan 0.000 0.435 206 W N 1.944 122.967 121.300 -0.460 0.000 2.317 206 W HA -0.207 4.448 4.660 -0.009 0.000 0.318 206 W C 1.906 178.157 176.519 -0.448 0.000 1.227 206 W CA 1.770 58.811 57.345 -0.506 0.000 1.269 206 W CB -0.853 28.233 29.460 -0.624 0.000 1.155 206 W HN 0.369 nan 8.180 nan 0.000 0.484 207 L N 1.726 122.596 121.223 -0.589 0.000 2.079 207 L HA -0.156 4.179 4.340 -0.008 0.000 0.210 207 L C 1.412 177.850 176.870 -0.720 0.000 1.081 207 L CA 2.311 56.590 54.840 -0.935 0.000 0.752 207 L CB -1.110 40.275 42.059 -1.124 0.000 0.896 207 L HN 0.095 nan 8.230 nan 0.000 0.433 208 N N 1.378 119.765 118.700 -0.522 0.000 2.376 208 N HA 0.039 4.774 4.740 -0.008 0.000 0.249 208 N C -0.624 174.776 175.510 -0.183 0.000 1.140 208 N CA 0.300 53.212 53.050 -0.230 0.000 0.870 208 N CB -0.727 37.708 38.487 -0.087 0.000 1.124 208 N HN 0.522 nan 8.380 nan 0.000 0.505 209 N N -0.856 117.660 118.700 -0.307 0.000 2.696 209 N HA -0.246 4.489 4.740 -0.008 0.000 0.256 209 N C 0.728 176.141 175.510 -0.162 0.000 1.031 209 N CA 0.716 53.619 53.050 -0.244 0.000 0.730 209 N CB -1.545 36.838 38.487 -0.173 0.000 0.894 209 N HN 0.406 nan 8.380 nan 0.000 0.544 210 G N -0.349 108.340 108.800 -0.184 0.000 2.336 210 G HA2 -0.338 3.617 3.960 -0.008 0.000 0.233 210 G HA3 -0.338 3.617 3.960 -0.008 0.000 0.233 210 G C -0.118 174.712 174.900 -0.117 0.000 1.053 210 G CA 0.314 45.334 45.100 -0.132 0.000 0.625 210 G HN 0.529 nan 8.290 nan 0.000 0.511 211 E N 1.674 121.807 120.200 -0.111 0.000 2.481 211 E HA 0.336 4.681 4.350 -0.008 0.000 0.240 211 E C 1.622 178.067 176.600 -0.258 0.000 1.193 211 E CA 0.622 56.934 56.400 -0.147 0.000 0.955 211 E CB 0.399 30.026 29.700 -0.121 0.000 1.006 211 E HN 0.720 nan 8.360 nan 0.000 0.483 212 A N 4.535 127.238 122.820 -0.194 0.000 1.978 212 A HA -0.190 4.125 4.320 -0.008 0.000 0.220 212 A C 1.486 178.920 177.584 -0.250 0.000 1.170 212 A CA 1.084 53.021 52.037 -0.167 0.000 0.636 212 A CB 0.069 19.019 19.000 -0.084 0.000 0.810 212 A HN 0.316 nan 8.150 nan 0.000 0.448 213 E N -0.181 119.748 120.200 -0.453 0.000 2.445 213 E HA 0.025 4.370 4.350 -0.008 0.000 0.189 213 E C 1.395 177.329 176.600 -1.110 0.000 1.069 213 E CA 0.466 56.528 56.400 -0.563 0.000 0.871 213 E CB -0.598 28.866 29.700 -0.394 0.000 0.991 213 E HN 0.568 nan 8.360 nan 0.000 0.481 214 T N 1.911 115.898 114.554 -0.946 0.000 2.684 214 T HA -0.255 4.090 4.350 -0.008 0.000 0.267 214 T C 1.920 176.364 174.700 -0.426 0.000 1.036 214 T CA 1.931 63.613 62.100 -0.696 0.000 1.148 214 T CB -0.093 68.593 68.868 -0.303 0.000 0.863 214 T HN 0.469 nan 8.240 nan 0.000 0.436 215 Q N 0.493 120.036 119.800 -0.428 0.000 2.152 215 Q HA -0.237 4.098 4.340 -0.008 0.000 0.206 215 Q C 1.962 177.675 176.000 -0.479 0.000 0.985 215 Q CA 1.790 57.221 55.803 -0.619 0.000 0.863 215 Q CB -0.597 27.854 28.738 -0.479 0.000 0.904 215 Q HN 0.596 nan 8.270 nan 0.000 0.422 216 H N -0.676 118.268 119.070 -0.210 0.000 2.395 216 H HA -0.083 4.469 4.556 -0.008 0.000 0.299 216 H C 1.596 176.994 175.328 0.117 0.000 1.070 216 H CA 1.368 57.387 56.048 -0.048 0.000 1.356 216 H CB -0.161 29.593 29.762 -0.013 0.000 1.401 216 H HN 0.461 nan 8.280 nan 0.000 0.524 217 W N 0.940 122.267 121.300 0.046 0.000 2.358 217 W HA -0.093 4.563 4.660 -0.008 0.000 0.303 217 W C 2.487 178.990 176.519 -0.027 0.000 1.208 217 W CA 0.257 57.613 57.345 0.019 0.000 1.274 217 W CB -1.305 28.180 29.460 0.041 0.000 1.138 217 W HN -0.078 nan 8.180 nan 0.000 0.515 218 V N 0.718 120.696 119.914 0.106 0.000 2.261 218 V HA -0.294 3.822 4.120 -0.008 0.000 0.246 218 V C 2.312 178.390 176.094 -0.025 0.000 1.047 218 V CA 1.883 64.154 62.300 -0.048 0.000 1.015 218 V CB -1.365 30.204 31.823 -0.423 0.000 0.642 218 V HN 0.070 nan 8.190 nan 0.000 0.446 219 L N 0.287 121.476 121.223 -0.055 0.000 2.012 219 L HA -0.205 4.131 4.340 -0.008 0.000 0.210 219 L C 2.411 179.318 176.870 0.061 0.000 1.073 219 L CA 2.307 57.150 54.840 0.004 0.000 0.748 219 L CB -0.816 41.235 42.059 -0.012 0.000 0.891 219 L HN 0.435 nan 8.230 nan 0.000 0.431 220 E N -0.964 119.292 120.200 0.094 0.000 2.077 220 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 220 E C 2.084 178.726 176.600 0.068 0.000 0.989 220 E CA 1.011 57.465 56.400 0.090 0.000 0.800 220 E CB -0.451 29.317 29.700 0.114 0.000 0.746 220 E HN 0.659 nan 8.360 nan 0.000 0.452 221 G N 1.182 110.024 108.800 0.070 0.000 2.440 221 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.218 221 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.218 221 G C 1.557 176.503 174.900 0.076 0.000 1.154 221 G CA 0.946 46.080 45.100 0.057 0.000 0.767 221 G HN 0.228 nan 8.290 nan 0.000 0.552 222 I N 0.363 120.992 120.570 0.098 0.000 2.163 222 I HA -0.118 4.047 4.170 -0.008 0.000 0.240 222 I C 2.762 178.945 176.117 0.111 0.000 1.081 222 I CA 1.233 62.620 61.300 0.144 0.000 1.353 222 I CB -0.297 37.810 38.000 0.178 0.000 1.054 222 I HN 0.221 nan 8.210 nan 0.000 0.407 223 E N 0.529 120.775 120.200 0.078 0.000 2.130 223 E HA -0.250 4.096 4.350 -0.008 0.000 0.196 223 E C 2.340 178.964 176.600 0.041 0.000 0.998 223 E CA 1.180 57.612 56.400 0.053 0.000 0.806 223 E CB -0.073 29.653 29.700 0.044 0.000 0.738 223 E HN 0.437 nan 8.360 nan 0.000 0.459 224 R N 0.126 120.650 120.500 0.040 0.000 2.075 224 R HA 0.028 4.364 4.340 -0.008 0.000 0.226 224 R C 2.409 178.722 176.300 0.022 0.000 1.114 224 R CA 0.837 56.951 56.100 0.023 0.000 0.972 224 R CB -0.206 30.103 30.300 0.015 0.000 0.869 224 R HN 0.084 nan 8.270 nan 0.000 0.437 225 A N 0.897 123.742 122.820 0.042 0.000 1.908 225 A HA -0.143 4.172 4.320 -0.008 0.000 0.218 225 A C 2.322 179.922 177.584 0.027 0.000 1.181 225 A CA 1.533 53.597 52.037 0.044 0.000 0.627 225 A CB -0.581 18.474 19.000 0.091 0.000 0.818 225 A HN 0.112 nan 8.150 nan 0.000 0.445 226 V N 0.083 120.019 119.914 0.037 0.000 2.358 226 V HA -0.208 3.908 4.120 -0.008 0.000 0.246 226 V C 2.610 178.697 176.094 -0.011 0.000 1.047 226 V CA 2.104 64.407 62.300 0.006 0.000 1.035 226 V CB -0.557 31.276 31.823 0.016 0.000 0.658 226 V HN 0.449 nan 8.190 nan 0.000 0.452 227 K N 0.254 120.653 120.400 -0.002 0.000 2.026 227 K HA -0.174 4.141 4.320 -0.008 0.000 0.208 227 K C 2.066 178.656 176.600 -0.016 0.000 1.048 227 K CA 1.679 57.961 56.287 -0.009 0.000 0.929 227 K CB -0.217 32.281 32.500 -0.003 0.000 0.713 227 K HN 0.588 nan 8.250 nan 0.000 0.439 228 E N -0.347 119.844 120.200 -0.016 0.000 2.285 228 E HA -0.060 4.286 4.350 -0.008 0.000 0.194 228 E C 1.712 178.291 176.600 -0.035 0.000 0.997 228 E CA 0.528 56.914 56.400 -0.024 0.000 0.845 228 E CB 0.084 29.769 29.700 -0.024 0.000 0.782 228 E HN 0.261 nan 8.360 nan 0.000 0.491 229 A N 1.427 124.224 122.820 -0.038 0.000 2.014 229 A HA -0.138 4.177 4.320 -0.008 0.000 0.218 229 A C 0.695 178.250 177.584 -0.049 0.000 1.163 229 A CA 0.779 52.785 52.037 -0.052 0.000 0.652 229 A CB -0.125 18.837 19.000 -0.064 0.000 0.808 229 A HN 0.255 nan 8.150 nan 0.000 0.449 230 D N -1.157 119.220 120.400 -0.040 0.000 2.803 230 D HA -0.171 4.464 4.640 -0.008 0.000 0.233 230 D C 0.473 176.750 176.300 -0.038 0.000 1.182 230 D CA 1.037 55.016 54.000 -0.034 0.000 0.726 230 D CB -1.276 39.507 40.800 -0.029 0.000 0.987 230 D HN 0.741 nan 8.370 nan 0.000 0.412 231 I N -2.432 118.110 120.570 -0.047 0.000 3.956 231 I HA 0.184 4.349 4.170 -0.008 0.000 0.333 231 I C 1.916 178.007 176.117 -0.042 0.000 1.302 231 I CA -0.495 60.774 61.300 -0.052 0.000 1.122 231 I CB 0.163 38.117 38.000 -0.077 0.000 1.013 231 I HN -0.001 nan 8.210 nan 0.000 0.405 232 K N 1.999 122.379 120.400 -0.035 0.000 2.155 232 K HA -0.113 4.202 4.320 -0.008 0.000 0.203 232 K C 2.136 178.725 176.600 -0.019 0.000 1.052 232 K CA 1.866 58.136 56.287 -0.028 0.000 0.948 232 K CB 0.114 32.600 32.500 -0.023 0.000 0.728 232 K HN 0.577 nan 8.250 nan 0.000 0.448 233 E N 1.611 121.802 120.200 -0.016 0.000 2.127 233 E HA -0.121 4.224 4.350 -0.008 0.000 0.191 233 E C 1.613 178.209 176.600 -0.006 0.000 0.964 233 E CA 1.028 57.422 56.400 -0.009 0.000 0.832 233 E CB -0.435 29.261 29.700 -0.008 0.000 0.790 233 E HN 0.570 nan 8.360 nan 0.000 0.465 234 K N 0.300 120.694 120.400 -0.009 0.000 2.362 234 K HA -0.014 4.302 4.320 -0.008 0.000 0.200 234 K C 1.617 178.217 176.600 -0.001 0.000 1.046 234 K CA 1.508 57.792 56.287 -0.004 0.000 0.952 234 K CB 0.114 32.609 32.500 -0.009 0.000 0.753 234 K HN 0.161 nan 8.250 nan 0.000 0.466 235 N N 1.317 120.012 118.700 -0.009 0.000 2.290 235 N HA -0.060 4.676 4.740 -0.008 0.000 0.179 235 N C 1.348 176.861 175.510 0.006 0.000 1.016 235 N CA 0.991 54.036 53.050 -0.009 0.000 0.871 235 N CB -0.053 38.416 38.487 -0.028 0.000 0.987 235 N HN 0.316 nan 8.380 nan 0.000 0.431 236 K N 1.045 121.449 120.400 0.006 0.000 2.034 236 K HA -0.190 4.126 4.320 -0.008 0.000 0.214 236 K C 0.856 177.472 176.600 0.026 0.000 1.051 236 K CA 2.142 58.437 56.287 0.014 0.000 0.931 236 K CB -0.122 32.384 32.500 0.009 0.000 0.715 236 K HN 0.148 nan 8.250 nan 0.000 0.446 237 D N 0.217 120.632 120.400 0.026 0.000 2.117 237 D HA -0.141 4.495 4.640 -0.008 0.000 0.197 237 D C 1.903 178.238 176.300 0.058 0.000 0.987 237 D CA 1.237 55.258 54.000 0.035 0.000 0.829 237 D CB -0.006 40.811 40.800 0.028 0.000 0.961 237 D HN 0.148 nan 8.370 nan 0.000 0.460 238 L N 0.303 121.562 121.223 0.060 0.000 2.046 238 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 238 L C 2.255 179.207 176.870 0.137 0.000 1.077 238 L CA 0.942 55.839 54.840 0.094 0.000 0.747 238 L CB -0.246 41.849 42.059 0.059 0.000 0.896 238 L HN 0.120 nan 8.230 nan 0.000 0.432 239 I N -0.752 119.871 120.570 0.089 0.000 2.439 239 I HA -0.236 3.929 4.170 -0.008 0.000 0.251 239 I C 2.491 178.706 176.117 0.163 0.000 1.139 239 I CA 0.734 62.100 61.300 0.109 0.000 1.438 239 I CB -0.065 37.957 38.000 0.036 0.000 1.085 239 I HN 0.240 nan 8.210 nan 0.000 0.427 240 E N 1.573 121.836 120.200 0.105 0.000 2.051 240 E HA -0.226 4.119 4.350 -0.008 0.000 0.192 240 E C 2.083 178.731 176.600 0.080 0.000 0.991 240 E CA 1.597 58.044 56.400 0.079 0.000 0.799 240 E CB 0.025 29.752 29.700 0.045 0.000 0.748 240 E HN 0.239 nan 8.360 nan 0.000 0.449 241 K N -0.628 119.826 120.400 0.091 0.000 2.032 241 K HA -0.179 4.137 4.320 -0.008 0.000 0.209 241 K C 2.106 178.795 176.600 0.147 0.000 1.048 241 K CA 1.428 57.745 56.287 0.050 0.000 0.927 241 K CB -0.433 32.142 32.500 0.125 0.000 0.712 241 K HN 0.152 nan 8.250 nan 0.000 0.441 242 F N 2.419 122.461 119.950 0.153 0.000 2.120 242 F HA -0.278 4.244 4.527 -0.008 0.000 0.300 242 F C 2.391 178.265 175.800 0.123 0.000 1.095 242 F CA 1.691 59.807 58.000 0.194 0.000 1.249 242 F CB -0.047 39.027 39.000 0.124 0.000 0.995 242 F HN -0.074 nan 8.300 nan 0.000 0.480 243 K N 0.364 120.875 120.400 0.187 0.000 2.002 243 K HA -0.221 4.094 4.320 -0.008 0.000 0.209 243 K C 1.973 178.563 176.600 -0.016 0.000 1.048 243 K CA 1.974 58.301 56.287 0.067 0.000 0.930 243 K CB -0.308 32.232 32.500 0.066 0.000 0.714 243 K HN 0.356 nan 8.250 nan 0.000 0.438 244 E N -0.141 120.033 120.200 -0.043 0.000 2.033 244 E HA -0.238 4.107 4.350 -0.008 0.000 0.199 244 E C 2.167 178.697 176.600 -0.117 0.000 1.011 244 E CA 1.589 57.930 56.400 -0.098 0.000 0.815 244 E CB -0.276 29.320 29.700 -0.174 0.000 0.755 244 E HN 0.430 nan 8.360 nan 0.000 0.451 245 H N 0.084 119.108 119.070 -0.078 0.000 2.289 245 H HA -0.154 4.397 4.556 -0.008 0.000 0.294 245 H C 2.367 177.603 175.328 -0.153 0.000 1.095 245 H CA 1.679 57.648 56.048 -0.131 0.000 1.256 245 H CB -0.607 29.034 29.762 -0.202 0.000 1.359 245 H HN 0.068 nan 8.280 nan 0.000 0.487 246 V N 0.921 120.786 119.914 -0.081 0.000 2.427 246 V HA -0.211 3.905 4.120 -0.008 0.000 0.248 246 V C 2.788 178.952 176.094 0.117 0.000 1.051 246 V CA 1.511 63.778 62.300 -0.055 0.000 1.048 246 V CB -0.980 30.778 31.823 -0.108 0.000 0.666 246 V HN 0.486 nan 8.190 nan 0.000 0.456 247 A N 0.233 123.117 122.820 0.107 0.000 1.929 247 A HA -0.105 4.211 4.320 -0.008 0.000 0.216 247 A C 2.487 180.220 177.584 0.248 0.000 1.176 247 A CA 2.061 54.249 52.037 0.252 0.000 0.628 247 A CB -0.669 18.411 19.000 0.132 0.000 0.816 247 A HN 0.503 nan 8.150 nan 0.000 0.444 248 K N 0.709 121.164 120.400 0.091 0.000 2.089 248 K HA -0.227 4.088 4.320 -0.008 0.000 0.210 248 K C 2.030 178.620 176.600 -0.016 0.000 1.048 248 K CA 2.403 58.711 56.287 0.036 0.000 0.926 248 K CB -0.887 31.613 32.500 -0.001 0.000 0.714 248 K HN 0.664 nan 8.250 nan 0.000 0.448 249 K N -1.360 118.975 120.400 -0.108 0.000 2.160 249 K HA -0.192 4.124 4.320 -0.008 0.000 0.206 249 K C 1.695 178.060 176.600 -0.392 0.000 1.047 249 K CA 2.289 58.372 56.287 -0.340 0.000 0.930 249 K CB -0.258 31.864 32.500 -0.630 0.000 0.720 249 K HN 0.702 nan 8.250 nan 0.000 0.450 250 Y N -1.007 119.340 120.300 0.079 0.000 2.483 250 Y HA 0.166 4.711 4.550 -0.008 0.000 0.258 250 Y C 1.808 177.671 175.900 -0.061 0.000 1.083 250 Y CA -0.486 57.629 58.100 0.024 0.000 1.283 250 Y CB -0.007 38.513 38.460 0.100 0.000 1.178 250 Y HN 0.005 nan 8.280 nan 0.000 0.515 251 N N 1.330 120.124 118.700 0.156 0.000 2.027 251 N HA -0.273 4.463 4.740 -0.008 0.000 0.200 251 N C 1.841 177.335 175.510 -0.026 0.000 1.042 251 N CA 2.056 55.143 53.050 0.062 0.000 0.871 251 N CB -0.587 37.956 38.487 0.094 0.000 1.063 251 N HN 0.395 nan 8.380 nan 0.000 0.438 252 E N 0.863 121.054 120.200 -0.016 0.000 2.048 252 E HA -0.209 4.137 4.350 -0.008 0.000 0.202 252 E C 1.723 178.290 176.600 -0.055 0.000 1.021 252 E CA 1.633 58.012 56.400 -0.033 0.000 0.825 252 E CB -0.210 29.474 29.700 -0.026 0.000 0.756 252 E HN 0.281 nan 8.360 nan 0.000 0.454 253 Q N -0.703 119.066 119.800 -0.052 0.000 2.369 253 Q HA -0.031 4.304 4.340 -0.008 0.000 0.206 253 Q C 2.047 177.979 176.000 -0.112 0.000 0.963 253 Q CA 1.398 57.164 55.803 -0.061 0.000 0.894 253 Q CB 0.647 29.367 28.738 -0.030 0.000 0.965 253 Q HN 0.500 nan 8.270 nan 0.000 0.475 254 V N -4.157 115.648 119.914 -0.181 0.000 3.572 254 V HA 0.257 4.372 4.120 -0.008 0.000 0.260 254 V C 0.874 176.756 176.094 -0.352 0.000 1.324 254 V CA -0.081 62.031 62.300 -0.314 0.000 1.068 254 V CB 0.026 31.546 31.823 -0.504 0.000 0.837 254 V HN -0.024 nan 8.190 nan 0.000 0.450 255 L N 3.549 124.612 121.223 -0.267 0.000 2.462 255 L HA 0.297 4.633 4.340 -0.008 0.000 0.272 255 L C 0.286 177.057 176.870 -0.165 0.000 1.166 255 L CA 0.173 54.886 54.840 -0.211 0.000 0.880 255 L CB 0.099 42.095 42.059 -0.105 0.000 1.142 255 L HN 0.395 nan 8.230 nan 0.000 0.473 256 N N 1.952 120.547 118.700 -0.175 0.000 2.445 256 N HA 0.159 4.894 4.740 -0.008 0.000 0.264 256 N C 0.800 176.265 175.510 -0.075 0.000 1.227 256 N CA 0.072 53.048 53.050 -0.124 0.000 0.963 256 N CB 1.237 39.641 38.487 -0.139 0.000 1.188 256 N HN 0.668 nan 8.380 nan 0.000 0.491 257 A N 0.395 123.183 122.820 -0.053 0.000 2.019 257 A HA -0.182 4.133 4.320 -0.008 0.000 0.219 257 A C 1.347 178.921 177.584 -0.016 0.000 1.164 257 A CA 1.669 53.688 52.037 -0.030 0.000 0.644 257 A CB -0.360 18.626 19.000 -0.025 0.000 0.805 257 A HN 0.783 nan 8.150 nan 0.000 0.449 258 D N -2.354 118.036 120.400 -0.017 0.000 2.355 258 D HA 0.233 4.868 4.640 -0.008 0.000 0.218 258 D C 1.216 177.528 176.300 0.020 0.000 1.004 258 D CA 1.206 55.209 54.000 0.004 0.000 0.880 258 D CB -0.310 40.496 40.800 0.009 0.000 0.911 258 D HN 0.754 nan 8.370 nan 0.000 0.528 259 G N 0.080 108.883 108.800 0.006 0.000 2.218 259 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.216 259 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.216 259 G C 0.596 175.517 174.900 0.034 0.000 0.994 259 G CA 0.349 45.472 45.100 0.038 0.000 0.637 259 G HN 0.753 nan 8.290 nan 0.000 0.505 260 T N -0.840 113.693 114.554 -0.035 0.000 2.726 260 T HA 0.735 5.081 4.350 -0.008 0.000 0.294 260 T C 0.382 174.867 174.700 -0.359 0.000 1.013 260 T CA 0.749 62.748 62.100 -0.168 0.000 0.996 260 T CB 1.888 70.627 68.868 -0.214 0.000 1.016 260 T HN 1.822 nan 8.240 nan 0.000 0.529 261 A N 0.560 122.951 122.820 -0.714 0.000 2.365 261 A HA 0.548 4.864 4.320 -0.008 0.000 0.318 261 A C -0.262 176.664 177.584 -1.098 0.000 1.091 261 A CA -1.020 50.465 52.037 -0.921 0.000 0.763 261 A CB 1.137 19.456 19.000 -1.135 0.000 1.248 261 A HN 0.833 nan 8.150 nan 0.000 0.442 262 Q N 1.975 121.357 119.800 -0.697 0.000 2.369 262 Q HA 0.099 4.434 4.340 -0.008 0.000 0.247 262 Q C -0.237 175.542 176.000 -0.368 0.000 1.083 262 Q CA -0.039 55.468 55.803 -0.492 0.000 0.905 262 Q CB 0.383 28.967 28.738 -0.256 0.000 1.305 262 Q HN 0.875 nan 8.270 nan 0.000 0.465 263 W N 0.926 122.145 121.300 -0.135 0.000 2.350 263 W HA -0.191 4.464 4.660 -0.008 0.000 0.289 263 W C 1.859 178.236 176.519 -0.236 0.000 1.215 263 W CA 0.363 57.590 57.345 -0.197 0.000 1.236 263 W CB -0.005 29.328 29.460 -0.213 0.000 1.130 263 W HN 0.744 nan 8.180 nan 0.000 0.541 264 H N 0.123 119.250 119.070 0.094 0.000 2.436 264 H HA -0.030 4.521 4.556 -0.008 0.000 0.294 264 H C 2.338 177.654 175.328 -0.020 0.000 1.048 264 H CA 1.958 58.023 56.048 0.028 0.000 1.353 264 H CB -0.202 29.575 29.762 0.025 0.000 1.414 264 H HN 0.313 nan 8.280 nan 0.000 0.536 265 K N 1.328 121.757 120.400 0.048 0.000 2.155 265 K HA -0.031 4.284 4.320 -0.008 0.000 0.203 265 K C 2.146 178.730 176.600 -0.027 0.000 1.052 265 K CA 0.956 57.236 56.287 -0.011 0.000 0.948 265 K CB -0.735 31.729 32.500 -0.060 0.000 0.728 265 K HN 0.084 nan 8.250 nan 0.000 0.448 266 L N 0.451 121.641 121.223 -0.054 0.000 2.056 266 L HA 0.057 4.393 4.340 -0.008 0.000 0.207 266 L C 2.337 179.174 176.870 -0.054 0.000 1.078 266 L CA 1.450 56.259 54.840 -0.052 0.000 0.749 266 L CB -0.363 41.662 42.059 -0.058 0.000 0.901 266 L HN 0.459 nan 8.230 nan 0.000 0.433 267 L N -0.315 120.846 121.223 -0.103 0.000 1.971 267 L HA -0.294 4.041 4.340 -0.008 0.000 0.215 267 L C 2.599 179.409 176.870 -0.100 0.000 1.072 267 L CA 2.343 57.065 54.840 -0.197 0.000 0.758 267 L CB -0.471 41.417 42.059 -0.284 0.000 0.889 267 L HN 0.599 nan 8.230 nan 0.000 0.433 268 E N -0.057 120.121 120.200 -0.036 0.000 2.058 268 E HA -0.352 3.993 4.350 -0.008 0.000 0.194 268 E C 2.274 178.882 176.600 0.013 0.000 0.997 268 E CA 2.068 58.469 56.400 0.001 0.000 0.801 268 E CB -0.382 29.330 29.700 0.021 0.000 0.746 268 E HN 0.568 nan 8.360 nan 0.000 0.450 269 M N 0.227 119.842 119.600 0.025 0.000 2.159 269 M HA -0.130 4.346 4.480 -0.008 0.000 0.263 269 M C 1.955 178.303 176.300 0.079 0.000 1.063 269 M CA 1.531 56.865 55.300 0.056 0.000 1.110 269 M CB 0.006 32.662 32.600 0.092 0.000 1.374 269 M HN 0.231 nan 8.290 nan 0.000 0.411 270 I N 0.102 120.715 120.570 0.072 0.000 2.480 270 I HA -0.183 3.982 4.170 -0.008 0.000 0.251 270 I C 1.050 177.194 176.117 0.045 0.000 1.124 270 I CA 0.768 62.118 61.300 0.082 0.000 1.444 270 I CB -0.283 37.749 38.000 0.053 0.000 1.098 270 I HN 0.288 nan 8.210 nan 0.000 0.428 271 N N 0.440 119.149 118.700 0.016 0.000 2.322 271 N HA 0.071 4.806 4.740 -0.008 0.000 0.194 271 N C 0.299 175.830 175.510 0.036 0.000 1.126 271 N CA 0.193 53.259 53.050 0.027 0.000 0.845 271 N CB 0.123 38.618 38.487 0.013 0.000 0.976 271 N HN 0.359 nan 8.380 nan 0.000 0.475 272 E N 0.000 120.219 120.200 0.032 0.000 2.725 272 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 272 E CA 0.000 56.417 56.400 0.029 0.000 0.976 272 E CB 0.000 29.715 29.700 0.024 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440