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 3hpf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYF EKGSFIRNGI DATA SEQUENCE DNALHDLCAK YLDISVSDFL GGRVKEKIKV CYPIFRHRFS EEVESNLDVV DATA SEQUENCE RQKLEQGFDV FRLYVGKNLD ADEEFLSRVK EEFGSRVRIK SYDFSHLLNW DATA SEQUENCE KDAHRAIKRL TKYDLGLEMI ESPAPRNDFD GLYQLRLKTD YPISEHVWSF DATA SEQUENCE KQQQEMIKKD AIDIFNISPV FIGGLTSAKK AAYAAEVASK DVVLGTTQEL DATA SEQUENCE SVGTAAMAHL GCSLTNINHT SDPTGPELYV GDVVKNRVTY KDGYLYAPDR DATA SEQUENCE SVKGLGIELD ESLLAKYQVP DLSWDNVTVH QLQDRTA 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 K N 2.962 123.349 120.400 -0.022 0.000 2.426 2 K HA 0.782 5.101 4.320 -0.000 0.000 0.251 2 K C -0.756 175.844 176.600 -0.001 0.000 0.941 2 K CA -0.914 55.369 56.287 -0.008 0.000 0.808 2 K CB 2.432 34.936 32.500 0.007 0.000 1.265 2 K HN 0.537 nan 8.250 nan 0.000 0.432 3 I N 2.626 123.196 120.570 -0.001 0.000 2.588 3 I HA -0.030 4.140 4.170 -0.000 0.000 0.283 3 I C 1.015 177.150 176.117 0.030 0.000 1.119 3 I CA 0.040 61.347 61.300 0.010 0.000 1.419 3 I CB 1.201 39.202 38.000 0.001 0.000 1.394 3 I HN 1.005 nan 8.210 nan 0.000 0.562 4 T N -0.476 114.110 114.554 0.053 0.000 2.964 4 T HA 0.224 4.573 4.350 -0.000 0.000 0.250 4 T C 0.079 174.824 174.700 0.075 0.000 0.982 4 T CA -0.164 61.970 62.100 0.057 0.000 0.959 4 T CB 0.438 69.340 68.868 0.056 0.000 1.141 4 T HN 0.578 nan 8.240 nan 0.000 0.494 5 D N -0.551 119.916 120.400 0.111 0.000 2.639 5 D HA 0.642 5.282 4.640 -0.000 0.000 0.271 5 D C -2.251 174.106 176.300 0.095 0.000 1.254 5 D CA -0.666 53.413 54.000 0.132 0.000 0.810 5 D CB 2.127 43.047 40.800 0.199 0.000 1.351 5 D HN 0.202 nan 8.370 nan 0.000 0.427 6 L N 0.547 121.810 121.223 0.067 0.000 2.445 6 L HA 0.616 4.956 4.340 -0.000 0.000 0.262 6 L C -1.524 175.328 176.870 -0.030 0.000 0.974 6 L CA -0.186 54.636 54.840 -0.030 0.000 0.822 6 L CB 2.051 44.096 42.059 -0.023 0.000 1.339 6 L HN 0.440 nan 8.230 nan 0.000 0.409 7 E N 5.059 125.195 120.200 -0.107 0.000 2.266 7 E HA 0.610 4.959 4.350 -0.000 0.000 0.268 7 E C -1.525 174.931 176.600 -0.240 0.000 0.879 7 E CA -0.736 55.564 56.400 -0.166 0.000 0.762 7 E CB 2.646 32.264 29.700 -0.137 0.000 1.199 7 E HN 0.504 nan 8.360 nan 0.000 0.422 8 L N 3.359 124.393 121.223 -0.315 0.000 2.372 8 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 8 L C -0.756 175.922 176.870 -0.319 0.000 0.989 8 L CA -0.736 53.964 54.840 -0.233 0.000 0.841 8 L CB 1.056 43.027 42.059 -0.146 0.000 1.225 8 L HN 0.435 nan 8.230 nan 0.000 0.414 9 H N 2.988 122.052 119.070 -0.011 0.000 2.581 9 H HA 0.458 5.013 4.556 -0.000 0.000 0.308 9 H C -0.146 175.174 175.328 -0.012 0.000 1.040 9 H CA -0.476 55.568 56.048 -0.007 0.000 1.231 9 H CB 1.925 31.693 29.762 0.010 0.000 1.396 9 H HN 0.662 nan 8.280 nan 0.000 0.467 10 A N 3.926 126.783 122.820 0.061 0.000 2.320 10 A HA 0.502 4.822 4.320 -0.000 0.000 0.287 10 A C 0.355 177.966 177.584 0.045 0.000 1.181 10 A CA -0.517 51.526 52.037 0.009 0.000 0.831 10 A CB 0.170 19.126 19.000 -0.074 0.000 1.102 10 A HN 0.507 nan 8.150 nan 0.000 0.513 11 V N 0.136 120.081 119.914 0.053 0.000 2.962 11 V HA 0.968 5.087 4.120 -0.000 0.000 0.313 11 V C 0.078 176.201 176.094 0.048 0.000 1.099 11 V CA -0.205 62.139 62.300 0.073 0.000 0.971 11 V CB 1.695 33.570 31.823 0.088 0.000 1.028 11 V HN 1.328 nan 8.190 nan 0.000 0.430 12 G N 2.875 111.710 108.800 0.058 0.000 2.557 12 G HA2 0.746 4.706 3.960 -0.000 0.000 0.310 12 G HA3 0.746 4.706 3.960 -0.000 0.000 0.310 12 G C -1.081 173.828 174.900 0.015 0.000 1.328 12 G CA -0.618 44.493 45.100 0.019 0.000 0.945 12 G HN 0.820 nan 8.290 nan 0.000 0.494 13 I N 4.465 125.011 120.570 -0.040 0.000 2.468 13 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 13 I C -2.269 173.878 176.117 0.050 0.000 1.038 13 I CA -2.215 58.993 61.300 -0.153 0.000 1.083 13 I CB 3.314 41.043 38.000 -0.451 0.000 1.223 13 I HN 0.303 nan 8.210 nan 0.000 0.443 14 P HA 0.296 nan 4.420 nan 0.000 0.276 14 P C -0.877 176.512 177.300 0.149 0.000 1.252 14 P CA -0.476 62.699 63.100 0.125 0.000 0.802 14 P CB 1.041 32.780 31.700 0.065 0.000 1.035 15 R N 0.113 120.690 120.500 0.129 0.000 2.573 15 R HA 0.260 4.600 4.340 -0.000 0.000 0.272 15 R C 1.644 177.935 176.300 -0.014 0.000 1.009 15 R CA -0.509 55.581 56.100 -0.015 0.000 1.059 15 R CB 0.108 30.392 30.300 -0.026 0.000 1.112 15 R HN 0.568 nan 8.270 nan 0.000 0.517 16 H N -0.132 118.976 119.070 0.063 0.000 2.426 16 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 16 H C 1.808 177.192 175.328 0.093 0.000 1.107 16 H CA 2.376 58.467 56.048 0.072 0.000 1.298 16 H CB 0.076 29.869 29.762 0.052 0.000 1.377 16 H HN 0.691 nan 8.280 nan 0.000 0.519 17 T N -3.455 111.241 114.554 0.236 0.000 3.118 17 T HA 0.184 4.534 4.350 -0.000 0.000 0.260 17 T C 1.884 176.702 174.700 0.198 0.000 1.139 17 T CA 0.704 62.957 62.100 0.255 0.000 1.085 17 T CB 0.130 69.255 68.868 0.429 0.000 0.934 17 T HN 0.617 nan 8.240 nan 0.000 0.518 18 G N 0.669 109.564 108.800 0.159 0.000 2.339 18 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.209 18 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.209 18 G C -0.120 174.842 174.900 0.104 0.000 1.015 18 G CA -0.305 44.859 45.100 0.108 0.000 0.635 18 G HN 0.543 nan 8.290 nan 0.000 0.499 19 F N 2.607 122.566 119.950 0.015 0.000 2.572 19 F HA 0.476 5.003 4.527 -0.000 0.000 0.370 19 F C 0.614 176.421 175.800 0.011 0.000 1.103 19 F CA 0.076 58.071 58.000 -0.008 0.000 1.286 19 F CB 1.022 40.003 39.000 -0.032 0.000 1.105 19 F HN 0.097 nan 8.300 nan 0.000 0.583 20 V N 6.931 126.722 119.914 -0.206 0.000 2.370 20 V HA 0.320 4.439 4.120 -0.000 0.000 0.283 20 V C -0.251 175.852 176.094 0.014 0.000 1.023 20 V CA -0.995 61.282 62.300 -0.038 0.000 0.857 20 V CB 1.226 32.976 31.823 -0.122 0.000 0.985 20 V HN 0.685 nan 8.190 nan 0.000 0.443 21 N N 3.923 122.719 118.700 0.159 0.000 2.370 21 N HA 0.503 5.243 4.740 -0.000 0.000 0.303 21 N C -0.830 174.552 175.510 -0.213 0.000 1.103 21 N CA -0.744 52.312 53.050 0.009 0.000 0.848 21 N CB 2.681 41.219 38.487 0.085 0.000 1.235 21 N HN 0.544 nan 8.380 nan 0.000 0.496 22 K N 1.367 121.554 120.400 -0.355 0.000 2.221 22 K HA 0.431 4.751 4.320 -0.000 0.000 0.258 22 K C -0.698 175.682 176.600 -0.367 0.000 0.944 22 K CA -0.591 55.528 56.287 -0.280 0.000 0.823 22 K CB 1.580 33.930 32.500 -0.250 0.000 1.113 22 K HN 0.518 nan 8.250 nan 0.000 0.431 23 H N 0.023 119.086 119.070 -0.012 0.000 2.907 23 H HA 0.443 4.998 4.556 -0.000 0.000 0.361 23 H C -0.997 174.378 175.328 0.079 0.000 1.194 23 H CA -0.992 55.092 56.048 0.059 0.000 1.152 23 H CB 2.115 31.824 29.762 -0.088 0.000 1.867 23 H HN 0.142 nan 8.280 nan 0.000 0.561 24 V N 3.024 123.110 119.914 0.287 0.000 2.483 24 V HA 0.167 4.287 4.120 -0.000 0.000 0.297 24 V C -0.175 176.000 176.094 0.134 0.000 1.027 24 V CA -0.714 61.687 62.300 0.169 0.000 0.855 24 V CB 1.769 33.687 31.823 0.159 0.000 0.995 24 V HN 0.453 nan 8.190 nan 0.000 0.424 25 I N 5.529 126.167 120.570 0.114 0.000 2.365 25 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 25 I C 0.160 176.338 176.117 0.102 0.000 1.004 25 I CA -0.240 61.121 61.300 0.102 0.000 1.311 25 I CB 1.507 39.573 38.000 0.111 0.000 1.401 25 I HN 0.231 nan 8.210 nan 0.000 0.491 26 V N 7.450 127.399 119.914 0.058 0.000 2.532 26 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 26 V C 0.140 176.232 176.094 -0.004 0.000 1.041 26 V CA -0.837 61.471 62.300 0.014 0.000 0.926 26 V CB 1.865 33.687 31.823 -0.001 0.000 0.992 26 V HN 0.627 nan 8.190 nan 0.000 0.457 27 K N 4.900 125.257 120.400 -0.070 0.000 2.545 27 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 27 K C -1.398 174.993 176.600 -0.348 0.000 0.948 27 K CA -0.427 55.753 56.287 -0.179 0.000 0.827 27 K CB 2.231 34.638 32.500 -0.156 0.000 1.128 27 K HN 0.523 nan 8.250 nan 0.000 0.429 28 I N 4.293 124.684 120.570 -0.299 0.000 2.355 28 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 28 I C -0.034 175.932 176.117 -0.252 0.000 0.999 28 I CA -0.829 60.322 61.300 -0.248 0.000 1.163 28 I CB 0.743 38.674 38.000 -0.114 0.000 1.316 28 I HN 0.464 nan 8.210 nan 0.000 0.454 29 H N 3.881 122.955 119.070 0.007 0.000 2.496 29 H HA 0.559 5.115 4.556 -0.000 0.000 0.342 29 H C 0.095 175.424 175.328 0.002 0.000 1.170 29 H CA -0.402 55.652 56.048 0.010 0.000 1.274 29 H CB 1.940 31.712 29.762 0.017 0.000 1.538 29 H HN 0.564 nan 8.280 nan 0.000 0.542 30 T N -2.318 112.322 114.554 0.143 0.000 2.901 30 T HA 0.092 4.441 4.350 -0.000 0.000 0.293 30 T C 0.837 175.574 174.700 0.062 0.000 1.084 30 T CA -0.818 61.324 62.100 0.070 0.000 1.008 30 T CB 1.619 70.505 68.868 0.030 0.000 1.170 30 T HN 0.500 nan 8.240 nan 0.000 0.509 31 D N 0.243 120.668 120.400 0.041 0.000 2.218 31 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 31 D C 1.032 177.358 176.300 0.043 0.000 0.976 31 D CA 1.119 55.140 54.000 0.036 0.000 0.853 31 D CB -0.263 40.554 40.800 0.029 0.000 0.939 31 D HN 0.836 nan 8.370 nan 0.000 0.481 32 E N -0.400 119.834 120.200 0.058 0.000 2.476 32 E HA 0.267 4.616 4.350 -0.000 0.000 0.191 32 E C 1.065 177.712 176.600 0.077 0.000 1.064 32 E CA 0.263 56.710 56.400 0.078 0.000 0.866 32 E CB 0.111 29.886 29.700 0.126 0.000 0.952 32 E HN 0.475 nan 8.360 nan 0.000 0.492 33 G N 1.730 110.569 108.800 0.066 0.000 2.162 33 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 33 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 33 G C -0.053 174.898 174.900 0.085 0.000 0.976 33 G CA 0.114 45.250 45.100 0.061 0.000 0.655 33 G HN 0.232 nan 8.290 nan 0.000 0.533 34 L N 1.903 123.188 121.223 0.103 0.000 2.292 34 L HA 0.752 5.092 4.340 -0.000 0.000 0.284 34 L C 0.277 177.210 176.870 0.105 0.000 1.065 34 L CA 0.005 54.909 54.840 0.106 0.000 0.806 34 L CB 1.603 43.743 42.059 0.135 0.000 1.175 34 L HN 0.079 nan 8.230 nan 0.000 0.431 35 T N 3.954 118.570 114.554 0.104 0.000 2.807 35 T HA 0.681 5.031 4.350 -0.000 0.000 0.279 35 T C -0.018 174.693 174.700 0.018 0.000 0.993 35 T CA -0.429 61.724 62.100 0.088 0.000 0.970 35 T CB 1.384 70.358 68.868 0.177 0.000 0.950 35 T HN 0.808 nan 8.240 nan 0.000 0.441 36 G N 2.374 111.154 108.800 -0.032 0.000 2.356 36 G HA2 0.678 4.638 3.960 -0.000 0.000 0.322 36 G HA3 0.678 4.638 3.960 -0.000 0.000 0.322 36 G C -0.329 174.549 174.900 -0.036 0.000 1.125 36 G CA -0.837 44.242 45.100 -0.035 0.000 0.885 36 G HN 0.899 nan 8.290 nan 0.000 0.467 37 I N 0.479 121.043 120.570 -0.010 0.000 2.493 37 I HA 0.955 5.124 4.170 -0.000 0.000 0.298 37 I C 0.259 176.381 176.117 0.008 0.000 0.998 37 I CA -0.932 60.368 61.300 -0.000 0.000 1.137 37 I CB 2.355 40.364 38.000 0.015 0.000 1.310 37 I HN 0.609 nan 8.210 nan 0.000 0.445 38 G N 3.806 112.612 108.800 0.009 0.000 2.866 38 G HA2 0.588 4.548 3.960 -0.000 0.000 0.289 38 G HA3 0.588 4.548 3.960 -0.000 0.000 0.289 38 G C -1.969 172.939 174.900 0.013 0.000 1.396 38 G CA -0.585 44.523 45.100 0.012 0.000 0.848 38 G HN 0.828 nan 8.290 nan 0.000 0.515 39 E N -0.255 119.949 120.200 0.007 0.000 2.287 39 E HA 0.368 4.718 4.350 -0.000 0.000 0.274 39 E C -0.977 175.627 176.600 0.006 0.000 0.896 39 E CA -0.538 55.866 56.400 0.006 0.000 0.788 39 E CB 1.562 31.244 29.700 -0.030 0.000 1.244 39 E HN 0.370 nan 8.360 nan 0.000 0.408 40 M N 3.146 122.782 119.600 0.059 0.000 2.435 40 M HA 0.242 4.722 4.480 -0.000 0.000 0.344 40 M C -0.439 175.838 176.300 -0.038 0.000 1.329 40 M CA -0.289 55.032 55.300 0.035 0.000 1.320 40 M CB 0.978 33.733 32.600 0.260 0.000 1.309 40 M HN 0.281 nan 8.290 nan 0.000 0.451 41 S N 1.720 117.320 115.700 -0.166 0.000 2.549 41 S HA 0.042 4.512 4.470 -0.000 0.000 0.279 41 S C 0.148 174.495 174.600 -0.422 0.000 1.321 41 S CA -0.411 57.714 58.200 -0.124 0.000 1.054 41 S CB 0.467 63.576 63.200 -0.151 0.000 0.899 41 S HN 0.763 nan 8.310 nan 0.000 0.497 42 D N 0.653 120.906 120.400 -0.244 0.000 3.218 42 D HA -0.205 4.435 4.640 -0.000 0.000 0.213 42 D C -0.254 175.749 176.300 -0.495 0.000 1.192 42 D CA 0.395 54.102 54.000 -0.489 0.000 0.940 42 D CB -0.944 39.702 40.800 -0.257 0.000 0.841 42 D HN 0.541 nan 8.370 nan 0.000 0.391 43 F N 0.516 120.276 119.950 -0.317 0.000 2.780 43 F HA 0.036 4.562 4.527 -0.000 0.000 0.299 43 F C 2.043 177.769 175.800 -0.122 0.000 1.146 43 F CA 0.422 58.391 58.000 -0.052 0.000 1.428 43 F CB 0.272 39.232 39.000 -0.068 0.000 1.115 43 F HN 0.102 nan 8.300 nan 0.000 0.583 44 S N 0.533 116.133 115.700 -0.166 0.000 3.864 44 S HA 0.047 4.517 4.470 -0.000 0.000 0.202 44 S C -0.211 174.360 174.600 -0.048 0.000 1.402 44 S CA 0.155 58.202 58.200 -0.256 0.000 1.072 44 S CB -0.995 62.115 63.200 -0.150 0.000 1.383 44 S HN 0.211 nan 8.310 nan 0.000 0.458 45 H N 0.334 119.559 119.070 0.258 0.000 2.865 45 H HA 0.337 4.893 4.556 -0.000 0.000 0.372 45 H C -0.120 175.352 175.328 0.240 0.000 1.173 45 H CA -0.923 55.118 56.048 -0.011 0.000 1.147 45 H CB 1.020 30.380 29.762 -0.670 0.000 1.805 45 H HN 0.102 nan 8.280 nan 0.000 0.553 46 L N 3.076 124.424 121.223 0.208 0.000 2.473 46 L HA 0.106 4.446 4.340 -0.000 0.000 0.268 46 L C -1.719 175.308 176.870 0.262 0.000 1.215 46 L CA -1.093 53.824 54.840 0.129 0.000 0.823 46 L CB -0.431 41.684 42.059 0.092 0.000 1.099 46 L HN 0.387 nan 8.230 nan 0.000 0.483 47 P HA -0.025 nan 4.420 nan 0.000 0.272 47 P C 0.089 177.198 177.300 -0.319 0.000 1.230 47 P CA -0.549 62.394 63.100 -0.262 0.000 0.788 47 P CB 0.835 32.237 31.700 -0.497 0.000 0.949 48 L N 3.009 124.004 121.223 -0.379 0.000 2.919 48 L HA 0.117 4.457 4.340 -0.000 0.000 0.242 48 L C -0.391 176.388 176.870 -0.152 0.000 1.366 48 L CA -0.069 54.412 54.840 -0.598 0.000 1.212 48 L CB -1.904 39.775 42.059 -0.632 0.000 1.604 48 L HN 0.267 nan 8.230 nan 0.000 0.433 49 Y N -2.140 118.312 120.300 0.252 0.000 2.634 49 Y HA 0.874 5.424 4.550 -0.000 0.000 0.340 49 Y C -0.335 175.827 175.900 0.437 0.000 1.058 49 Y CA -1.694 56.583 58.100 0.293 0.000 1.081 49 Y CB 0.641 39.188 38.460 0.145 0.000 1.295 49 Y HN 0.049 nan 8.280 nan 0.000 0.487 50 S N 0.115 116.145 115.700 0.550 0.000 2.568 50 S HA 0.771 5.241 4.470 -0.000 0.000 0.293 50 S C -1.351 173.373 174.600 0.206 0.000 1.089 50 S CA -0.856 57.519 58.200 0.291 0.000 0.945 50 S CB 1.564 64.810 63.200 0.077 0.000 1.077 50 S HN 0.701 nan 8.310 nan 0.000 0.485 51 V N 2.467 122.433 119.914 0.087 0.000 2.498 51 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 51 V C 0.290 176.351 176.094 -0.054 0.000 1.048 51 V CA -0.527 61.795 62.300 0.038 0.000 0.967 51 V CB 1.132 32.972 31.823 0.029 0.000 0.988 51 V HN 1.003 nan 8.190 nan 0.000 0.473 52 D N 4.051 124.441 120.400 -0.016 0.000 2.346 52 D HA 0.093 4.732 4.640 -0.000 0.000 0.260 52 D C 0.910 177.159 176.300 -0.086 0.000 1.252 52 D CA 0.174 54.154 54.000 -0.032 0.000 0.895 52 D CB 1.128 41.944 40.800 0.026 0.000 1.097 52 D HN 0.470 nan 8.370 nan 0.000 0.489 53 L N 3.966 125.059 121.223 -0.217 0.000 2.291 53 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 53 L C 2.053 178.769 176.870 -0.257 0.000 1.120 53 L CA 0.443 55.120 54.840 -0.272 0.000 0.799 53 L CB -0.254 41.587 42.059 -0.363 0.000 0.925 53 L HN 0.520 nan 8.230 nan 0.000 0.446 54 H N -0.811 118.244 119.070 -0.024 0.000 2.363 54 H HA -0.163 4.393 4.556 -0.000 0.000 0.301 54 H C 1.714 177.042 175.328 0.001 0.000 1.074 54 H CA 1.812 57.851 56.048 -0.014 0.000 1.354 54 H CB -0.100 29.655 29.762 -0.012 0.000 1.397 54 H HN 0.380 nan 8.280 nan 0.000 0.516 55 D N 0.647 121.113 120.400 0.111 0.000 2.117 55 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 55 D C 2.272 178.615 176.300 0.071 0.000 0.982 55 D CA 0.416 54.463 54.000 0.079 0.000 0.828 55 D CB -0.080 40.760 40.800 0.066 0.000 0.967 55 D HN 0.082 nan 8.370 nan 0.000 0.464 56 L N 0.983 122.237 121.223 0.053 0.000 2.042 56 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 56 L C 2.183 179.090 176.870 0.063 0.000 1.076 56 L CA 1.832 56.717 54.840 0.075 0.000 0.749 56 L CB -0.702 41.372 42.059 0.026 0.000 0.893 56 L HN 0.005 nan 8.230 nan 0.000 0.432 57 K N -1.322 119.093 120.400 0.024 0.000 2.063 57 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 57 K C 2.046 178.675 176.600 0.048 0.000 1.048 57 K CA 1.565 57.865 56.287 0.021 0.000 0.928 57 K CB -0.068 32.435 32.500 0.006 0.000 0.713 57 K HN 0.405 nan 8.250 nan 0.000 0.442 58 Q N -0.263 119.572 119.800 0.058 0.000 2.050 58 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 58 Q C 2.242 178.282 176.000 0.067 0.000 0.980 58 Q CA 1.784 57.621 55.803 0.057 0.000 0.840 58 Q CB -0.662 28.108 28.738 0.053 0.000 0.898 58 Q HN 0.544 nan 8.270 nan 0.000 0.424 59 G N 0.973 109.827 108.800 0.090 0.000 2.418 59 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.217 59 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.217 59 G C 1.594 176.581 174.900 0.145 0.000 1.158 59 G CA 0.528 45.698 45.100 0.115 0.000 0.771 59 G HN 0.246 nan 8.290 nan 0.000 0.545 60 L N -0.175 121.141 121.223 0.154 0.000 2.093 60 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 60 L C 2.898 179.819 176.870 0.085 0.000 1.085 60 L CA 0.367 55.288 54.840 0.135 0.000 0.755 60 L CB -0.357 41.750 42.059 0.079 0.000 0.904 60 L HN 0.178 nan 8.230 nan 0.000 0.435 61 L N -0.285 120.976 121.223 0.064 0.000 2.046 61 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 61 L C 2.914 179.813 176.870 0.048 0.000 1.077 61 L CA 1.632 56.501 54.840 0.048 0.000 0.747 61 L CB -0.526 41.558 42.059 0.042 0.000 0.896 61 L HN 0.420 nan 8.230 nan 0.000 0.432 62 S N -0.205 115.527 115.700 0.053 0.000 2.400 62 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 62 S C 1.879 176.506 174.600 0.046 0.000 1.025 62 S CA 0.924 59.150 58.200 0.043 0.000 0.993 62 S CB -0.388 62.835 63.200 0.038 0.000 0.808 62 S HN 0.256 nan 8.310 nan 0.000 0.478 63 I N 1.561 122.168 120.570 0.062 0.000 2.235 63 I HA 0.070 4.240 4.170 -0.000 0.000 0.241 63 I C 2.470 178.619 176.117 0.053 0.000 1.085 63 I CA 0.899 62.238 61.300 0.065 0.000 1.378 63 I CB -1.287 36.774 38.000 0.102 0.000 1.076 63 I HN 0.334 nan 8.210 nan 0.000 0.415 64 L N 0.120 121.373 121.223 0.051 0.000 2.131 64 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 64 L C 0.983 177.869 176.870 0.027 0.000 1.087 64 L CA -0.112 54.749 54.840 0.035 0.000 0.767 64 L CB -0.367 41.709 42.059 0.027 0.000 0.917 64 L HN 0.133 nan 8.230 nan 0.000 0.441 65 L N 1.556 122.797 121.223 0.031 0.000 2.640 65 L HA 0.057 4.397 4.340 -0.000 0.000 0.280 65 L C 1.197 178.082 176.870 0.024 0.000 1.229 65 L CA 1.378 56.234 54.840 0.028 0.000 0.919 65 L CB 0.082 42.159 42.059 0.030 0.000 1.168 65 L HN 0.391 nan 8.230 nan 0.000 0.496 66 G N 2.322 111.135 108.800 0.022 0.000 2.212 66 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.266 66 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.266 66 G C 0.442 175.353 174.900 0.017 0.000 0.978 66 G CA 0.410 45.521 45.100 0.019 0.000 0.632 66 G HN 0.704 nan 8.290 nan 0.000 0.537 67 Q N 0.135 119.945 119.800 0.017 0.000 2.354 67 Q HA 0.246 4.586 4.340 -0.000 0.000 0.244 67 Q C 0.228 176.233 176.000 0.009 0.000 0.969 67 Q CA -0.326 55.487 55.803 0.017 0.000 0.885 67 Q CB 0.819 29.568 28.738 0.019 0.000 1.241 67 Q HN 0.489 nan 8.270 nan 0.000 0.461 68 N N 2.514 121.227 118.700 0.022 0.000 2.408 68 N HA 0.078 4.817 4.740 -0.000 0.000 0.257 68 N C -1.603 173.917 175.510 0.017 0.000 1.064 68 N CA -1.579 51.492 53.050 0.034 0.000 0.952 68 N CB 0.878 39.408 38.487 0.072 0.000 1.093 68 N HN 0.287 nan 8.380 nan 0.000 0.490 69 P HA -0.165 nan 4.420 nan 0.000 0.221 69 P C 0.559 177.714 177.300 -0.241 0.000 1.145 69 P CA 1.137 64.130 63.100 -0.178 0.000 0.795 69 P CB -0.004 31.520 31.700 -0.294 0.000 0.775 70 F N 0.474 120.401 119.950 -0.039 0.000 2.661 70 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 70 F C 1.128 176.950 175.800 0.037 0.000 1.137 70 F CA 0.740 58.753 58.000 0.022 0.000 1.454 70 F CB -0.685 38.324 39.000 0.015 0.000 1.103 70 F HN -0.174 nan 8.300 nan 0.000 0.577 71 D N 1.108 121.593 120.400 0.141 0.000 2.801 71 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 71 D C 1.749 178.085 176.300 0.061 0.000 1.128 71 D CA 0.261 54.320 54.000 0.098 0.000 1.003 71 D CB -0.139 40.706 40.800 0.074 0.000 1.110 71 D HN 0.261 nan 8.370 nan 0.000 0.477 72 L N -0.002 121.253 121.223 0.054 0.000 2.083 72 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 72 L C 2.312 179.212 176.870 0.050 0.000 1.083 72 L CA 0.775 55.632 54.840 0.028 0.000 0.752 72 L CB -0.253 41.799 42.059 -0.012 0.000 0.899 72 L HN 0.246 nan 8.230 nan 0.000 0.433 73 M N -0.277 119.357 119.600 0.056 0.000 2.132 73 M HA -0.194 4.285 4.480 -0.000 0.000 0.263 73 M C 2.272 178.610 176.300 0.063 0.000 1.065 73 M CA 1.607 56.944 55.300 0.063 0.000 1.122 73 M CB -0.954 31.680 32.600 0.057 0.000 1.365 73 M HN 0.192 nan 8.290 nan 0.000 0.411 74 K N 0.808 121.243 120.400 0.057 0.000 2.002 74 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 74 K C 1.915 178.549 176.600 0.056 0.000 1.048 74 K CA 1.339 57.658 56.287 0.054 0.000 0.930 74 K CB -0.127 32.402 32.500 0.049 0.000 0.714 74 K HN 0.217 nan 8.250 nan 0.000 0.438 75 I N 1.503 122.105 120.570 0.054 0.000 2.226 75 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 75 I C 2.174 178.334 176.117 0.071 0.000 1.100 75 I CA 1.067 62.401 61.300 0.056 0.000 1.374 75 I CB -0.389 37.636 38.000 0.042 0.000 1.057 75 I HN 0.297 nan 8.210 nan 0.000 0.413 76 N N 0.831 119.576 118.700 0.075 0.000 2.244 76 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 76 N C 1.845 177.411 175.510 0.093 0.000 1.016 76 N CA 1.046 54.149 53.050 0.088 0.000 0.866 76 N CB -0.042 38.503 38.487 0.096 0.000 0.980 76 N HN 0.219 nan 8.380 nan 0.000 0.430 77 K N 1.909 122.360 120.400 0.085 0.000 2.057 77 K HA -0.058 4.261 4.320 -0.000 0.000 0.206 77 K C 1.628 178.274 176.600 0.076 0.000 1.050 77 K CA 1.307 57.643 56.287 0.081 0.000 0.935 77 K CB -0.123 32.420 32.500 0.070 0.000 0.715 77 K HN 0.180 nan 8.250 nan 0.000 0.439 78 E N 0.022 120.266 120.200 0.073 0.000 2.150 78 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 78 E C 1.984 178.645 176.600 0.102 0.000 0.985 78 E CA 1.035 57.477 56.400 0.070 0.000 0.814 78 E CB -0.079 29.659 29.700 0.063 0.000 0.752 78 E HN 0.244 nan 8.360 nan 0.000 0.466 79 L N 0.443 121.747 121.223 0.135 0.000 2.027 79 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 79 L C 2.471 179.489 176.870 0.247 0.000 1.074 79 L CA 1.222 56.198 54.840 0.226 0.000 0.745 79 L CB -0.405 41.755 42.059 0.169 0.000 0.898 79 L HN 0.144 nan 8.230 nan 0.000 0.433 80 T N -1.275 113.367 114.554 0.147 0.000 2.915 80 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 80 T C 1.373 176.121 174.700 0.080 0.000 1.071 80 T CA 1.066 63.235 62.100 0.115 0.000 1.132 80 T CB -0.202 68.708 68.868 0.070 0.000 0.878 80 T HN 0.275 nan 8.240 nan 0.000 0.479 81 D N 1.479 121.913 120.400 0.058 0.000 2.144 81 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 81 D C 1.843 178.112 176.300 -0.051 0.000 0.984 81 D CA 1.096 55.103 54.000 0.013 0.000 0.834 81 D CB -0.336 40.471 40.800 0.013 0.000 0.955 81 D HN 0.383 nan 8.370 nan 0.000 0.465 82 N N -1.218 117.423 118.700 -0.098 0.000 2.415 82 N HA 0.040 4.780 4.740 -0.000 0.000 0.176 82 N C -0.264 174.813 175.510 -0.721 0.000 1.042 82 N CA 0.279 53.096 53.050 -0.389 0.000 0.902 82 N CB 0.348 38.558 38.487 -0.461 0.000 0.986 82 N HN 0.036 nan 8.380 nan 0.000 0.447 83 F N 1.001 120.967 119.950 0.026 0.000 2.710 83 F HA 0.358 4.885 4.527 -0.000 0.000 0.345 83 F C -2.338 173.473 175.800 0.018 0.000 1.362 83 F CA -2.404 55.612 58.000 0.027 0.000 1.175 83 F CB 0.918 39.937 39.000 0.032 0.000 1.561 83 F HN -0.197 nan 8.300 nan 0.000 0.593 84 P HA 0.013 nan 4.420 nan 0.000 0.269 84 P C -0.141 177.208 177.300 0.080 0.000 1.215 84 P CA 0.052 63.196 63.100 0.073 0.000 0.780 84 P CB 1.060 32.785 31.700 0.042 0.000 0.898 85 E N 0.379 120.611 120.200 0.053 0.000 2.392 85 E HA 0.090 4.440 4.350 -0.000 0.000 0.264 85 E C 0.880 177.535 176.600 0.092 0.000 1.024 85 E CA 0.386 56.820 56.400 0.056 0.000 0.903 85 E CB 0.244 29.951 29.700 0.012 0.000 0.963 85 E HN 0.513 nan 8.360 nan 0.000 0.432 86 T N 0.030 114.656 114.554 0.120 0.000 3.043 86 T HA 0.161 4.511 4.350 -0.000 0.000 0.272 86 T C 0.834 175.626 174.700 0.154 0.000 0.990 86 T CA -0.263 61.911 62.100 0.123 0.000 0.897 86 T CB 0.118 69.056 68.868 0.116 0.000 1.111 86 T HN 0.527 nan 8.240 nan 0.000 0.529 87 M N 0.244 119.980 119.600 0.227 0.000 2.921 87 M HA -0.151 4.329 4.480 -0.000 0.000 0.206 87 M C -1.072 175.271 176.300 0.072 0.000 0.574 87 M CA 0.484 55.981 55.300 0.328 0.000 0.746 87 M CB -2.040 30.723 32.600 0.271 0.000 2.693 87 M HN 0.638 nan 8.290 nan 0.000 0.439 88 Y N -0.071 120.074 120.300 -0.257 0.000 2.376 88 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 88 Y C 0.431 175.921 175.900 -0.684 0.000 0.965 88 Y CA -1.142 56.622 58.100 -0.560 0.000 1.078 88 Y CB 0.626 38.924 38.460 -0.271 0.000 1.193 88 Y HN 0.221 nan 8.280 nan 0.000 0.452 89 Y N 5.166 124.292 120.300 -1.957 0.000 2.069 89 Y HA -0.238 4.312 4.550 -0.000 0.000 0.278 89 Y C 0.352 175.499 175.900 -1.255 0.000 1.175 89 Y CA 1.931 59.002 58.100 -1.714 0.000 1.134 89 Y CB -0.429 36.740 38.460 -2.151 0.000 0.965 89 Y HN 0.642 nan 8.280 nan 0.000 0.498 90 F N 1.199 120.375 119.950 -1.289 0.000 2.983 90 F HA 0.206 4.732 4.527 -0.001 0.000 0.307 90 F C 0.332 175.895 175.800 -0.395 0.000 1.218 90 F CA -0.699 56.950 58.000 -0.585 0.000 1.323 90 F CB -0.145 38.602 39.000 -0.423 0.000 0.989 90 F HN -0.115 nan 8.300 nan 0.000 0.509 91 E N 1.776 121.860 120.200 -0.195 0.000 2.328 91 E HA -0.005 4.345 4.350 -0.000 0.000 0.265 91 E C 0.898 177.132 176.600 -0.609 0.000 1.057 91 E CA 0.239 56.590 56.400 -0.081 0.000 0.916 91 E CB 0.652 30.369 29.700 0.030 0.000 0.993 91 E HN 0.347 nan 8.360 nan 0.000 0.446 92 K N 3.057 123.190 120.400 -0.445 0.000 2.211 92 K HA -0.118 4.201 4.320 -0.000 0.000 0.204 92 K C 1.702 178.118 176.600 -0.307 0.000 1.047 92 K CA 1.123 57.083 56.287 -0.544 0.000 0.935 92 K CB -0.010 32.569 32.500 0.133 0.000 0.728 92 K HN 0.684 nan 8.250 nan 0.000 0.452 93 G N 0.605 109.342 108.800 -0.105 0.000 2.443 93 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 93 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 93 G C 1.451 176.288 174.900 -0.105 0.000 1.131 93 G CA 0.613 45.703 45.100 -0.017 0.000 0.775 93 G HN 0.171 nan 8.290 nan 0.000 0.547 94 S N 0.700 116.301 115.700 -0.163 0.000 2.368 94 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 94 S C 1.954 176.579 174.600 0.042 0.000 1.029 94 S CA 0.805 58.976 58.200 -0.048 0.000 0.988 94 S CB -0.298 62.916 63.200 0.023 0.000 0.838 94 S HN 0.319 nan 8.310 nan 0.000 0.462 95 F N 1.597 121.464 119.950 -0.138 0.000 2.186 95 F HA 0.077 4.604 4.527 -0.000 0.000 0.299 95 F C 2.017 177.683 175.800 -0.222 0.000 1.090 95 F CA -0.319 57.504 58.000 -0.294 0.000 1.307 95 F CB -1.312 37.279 39.000 -0.683 0.000 1.019 95 F HN 0.168 nan 8.300 nan 0.000 0.489 96 I N -0.013 120.556 120.570 -0.001 0.000 2.142 96 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 96 I C 2.605 178.647 176.117 -0.125 0.000 1.078 96 I CA 1.276 62.540 61.300 -0.061 0.000 1.343 96 I CB -0.427 37.407 38.000 -0.277 0.000 1.046 96 I HN 0.011 nan 8.210 nan 0.000 0.405 97 R N 0.477 120.889 120.500 -0.147 0.000 2.096 97 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 97 R C 2.113 178.404 176.300 -0.014 0.000 1.127 97 R CA 1.913 57.969 56.100 -0.074 0.000 0.968 97 R CB -0.650 29.637 30.300 -0.022 0.000 0.861 97 R HN 0.389 nan 8.270 nan 0.000 0.440 98 N N 0.251 118.951 118.700 -0.000 0.000 2.069 98 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 98 N C 1.855 177.367 175.510 0.003 0.000 1.031 98 N CA 1.829 54.882 53.050 0.006 0.000 0.852 98 N CB -0.427 38.059 38.487 -0.001 0.000 1.018 98 N HN 0.217 nan 8.380 nan 0.000 0.423 99 G N 0.228 109.029 108.800 0.002 0.000 2.422 99 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 99 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 99 G C 1.351 176.258 174.900 0.011 0.000 1.146 99 G CA 0.704 45.810 45.100 0.011 0.000 0.769 99 G HN 0.275 nan 8.290 nan 0.000 0.547 100 I N 1.301 121.873 120.570 0.004 0.000 2.277 100 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 100 I C 2.239 178.378 176.117 0.036 0.000 1.094 100 I CA 1.302 62.606 61.300 0.007 0.000 1.393 100 I CB -0.993 37.006 38.000 -0.003 0.000 1.078 100 I HN 0.190 nan 8.210 nan 0.000 0.417 101 D N 1.268 121.704 120.400 0.059 0.000 2.117 101 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 101 D C 1.916 178.342 176.300 0.209 0.000 0.982 101 D CA 1.528 55.605 54.000 0.128 0.000 0.828 101 D CB -0.100 40.778 40.800 0.129 0.000 0.967 101 D HN 0.542 nan 8.370 nan 0.000 0.464 102 N N -0.318 118.445 118.700 0.105 0.000 2.331 102 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 102 N C 1.885 177.455 175.510 0.101 0.000 1.019 102 N CA 0.759 53.861 53.050 0.087 0.000 0.881 102 N CB -0.139 38.352 38.487 0.008 0.000 0.972 102 N HN 0.154 nan 8.380 nan 0.000 0.435 103 A N 1.794 124.649 122.820 0.059 0.000 1.930 103 A HA 0.027 4.346 4.320 -0.000 0.000 0.217 103 A C 2.297 179.888 177.584 0.011 0.000 1.175 103 A CA 0.622 52.672 52.037 0.023 0.000 0.627 103 A CB -0.628 18.368 19.000 -0.007 0.000 0.815 103 A HN 0.258 nan 8.150 nan 0.000 0.443 104 L N -1.584 119.653 121.223 0.024 0.000 2.093 104 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 104 L C 2.543 179.367 176.870 -0.076 0.000 1.085 104 L CA 1.465 56.275 54.840 -0.050 0.000 0.755 104 L CB -0.621 41.410 42.059 -0.047 0.000 0.904 104 L HN 0.456 nan 8.230 nan 0.000 0.435 105 H N -0.985 118.086 119.070 0.002 0.000 2.357 105 H HA -0.197 4.359 4.556 -0.000 0.000 0.301 105 H C 1.937 177.235 175.328 -0.049 0.000 1.082 105 H CA 1.839 57.926 56.048 0.065 0.000 1.342 105 H CB -0.067 29.763 29.762 0.114 0.000 1.389 105 H HN 0.288 nan 8.280 nan 0.000 0.511 106 D N 0.069 120.511 120.400 0.069 0.000 2.104 106 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 106 D C 2.258 178.518 176.300 -0.067 0.000 0.994 106 D CA 0.785 54.783 54.000 -0.003 0.000 0.830 106 D CB -0.223 40.583 40.800 0.011 0.000 0.959 106 D HN 0.281 nan 8.370 nan 0.000 0.452 107 L N -0.172 120.995 121.223 -0.094 0.000 1.970 107 L HA -0.238 4.101 4.340 -0.000 0.000 0.212 107 L C 2.441 179.179 176.870 -0.220 0.000 1.071 107 L CA 1.515 56.278 54.840 -0.129 0.000 0.751 107 L CB -0.374 41.593 42.059 -0.153 0.000 0.889 107 L HN 0.315 nan 8.230 nan 0.000 0.432 108 C N -0.488 118.545 119.300 -0.446 0.000 2.413 108 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 108 C C 3.046 177.756 174.990 -0.466 0.000 1.236 108 C CA 0.741 59.297 59.018 -0.771 0.000 1.735 108 C CB -1.297 25.695 27.740 -1.245 0.000 2.031 108 C HN 0.718 nan 8.230 nan 0.000 0.474 109 A N 0.534 123.073 122.820 -0.469 0.000 1.883 109 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 109 A C 2.149 179.668 177.584 -0.108 0.000 1.186 109 A CA 1.917 53.777 52.037 -0.294 0.000 0.624 109 A CB -0.534 18.360 19.000 -0.175 0.000 0.822 109 A HN 0.701 nan 8.150 nan 0.000 0.444 110 K N -1.866 118.497 120.400 -0.062 0.000 2.063 110 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 110 K C 1.974 178.600 176.600 0.043 0.000 1.048 110 K CA 1.790 58.075 56.287 -0.003 0.000 0.928 110 K CB -0.403 32.104 32.500 0.012 0.000 0.713 110 K HN 0.597 nan 8.250 nan 0.000 0.442 111 Y N 1.381 121.659 120.300 -0.037 0.000 2.207 111 Y HA -0.154 4.395 4.550 -0.000 0.000 0.287 111 Y C 1.518 177.445 175.900 0.046 0.000 1.156 111 Y CA 1.380 59.502 58.100 0.036 0.000 1.182 111 Y CB 0.026 38.565 38.460 0.131 0.000 0.979 111 Y HN -0.040 nan 8.280 nan 0.000 0.521 112 L N -0.098 121.166 121.223 0.068 0.000 2.591 112 L HA 0.046 4.385 4.340 -0.000 0.000 0.228 112 L C 0.411 177.249 176.870 -0.053 0.000 1.133 112 L CA 0.840 55.669 54.840 -0.018 0.000 0.880 112 L CB -0.364 41.727 42.059 0.053 0.000 1.033 112 L HN 0.138 nan 8.230 nan 0.000 0.450 113 D N 1.364 121.734 120.400 -0.051 0.000 2.716 113 D HA -0.198 4.442 4.640 -0.000 0.000 0.239 113 D C -0.322 175.968 176.300 -0.016 0.000 1.125 113 D CA 0.732 54.709 54.000 -0.038 0.000 0.681 113 D CB -0.883 39.886 40.800 -0.052 0.000 1.070 113 D HN 0.530 nan 8.370 nan 0.000 0.432 114 I N -4.109 116.453 120.570 -0.013 0.000 3.074 114 I HA 0.617 4.787 4.170 -0.000 0.000 0.310 114 I C 0.092 176.210 176.117 0.001 0.000 1.153 114 I CA -1.142 60.163 61.300 0.009 0.000 0.993 114 I CB 1.947 39.967 38.000 0.033 0.000 1.237 114 I HN -0.019 nan 8.210 nan 0.000 0.443 115 S N 1.315 117.028 115.700 0.022 0.000 2.592 115 S HA 0.270 4.739 4.470 -0.000 0.000 0.271 115 S C 0.965 175.536 174.600 -0.049 0.000 1.326 115 S CA -0.492 57.705 58.200 -0.005 0.000 1.024 115 S CB 1.433 64.673 63.200 0.066 0.000 0.921 115 S HN 0.517 nan 8.310 nan 0.000 0.527 116 V N 4.256 124.032 119.914 -0.229 0.000 2.568 116 V HA -0.112 4.008 4.120 -0.000 0.000 0.253 116 V C 2.683 178.743 176.094 -0.056 0.000 1.072 116 V CA 2.213 64.420 62.300 -0.155 0.000 1.084 116 V CB -1.021 30.593 31.823 -0.347 0.000 0.676 116 V HN 0.988 nan 8.190 nan 0.000 0.469 117 S N 0.122 115.749 115.700 -0.121 0.000 2.365 117 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 117 S C 1.682 176.373 174.600 0.151 0.000 1.039 117 S CA 2.064 60.358 58.200 0.157 0.000 1.033 117 S CB -0.399 62.987 63.200 0.310 0.000 0.887 117 S HN 0.656 nan 8.310 nan 0.000 0.447 118 D N -0.367 120.120 120.400 0.145 0.000 2.348 118 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 118 D C 1.161 177.608 176.300 0.245 0.000 0.970 118 D CA 0.406 54.502 54.000 0.160 0.000 0.889 118 D CB -0.240 40.638 40.800 0.131 0.000 0.912 118 D HN 0.565 nan 8.370 nan 0.000 0.524 119 F N -0.060 119.932 119.950 0.069 0.000 2.754 119 F HA 0.172 4.698 4.527 -0.000 0.000 0.297 119 F C 1.369 177.247 175.800 0.130 0.000 1.122 119 F CA 0.165 58.223 58.000 0.098 0.000 1.400 119 F CB 0.479 39.535 39.000 0.093 0.000 1.117 119 F HN -0.149 nan 8.300 nan 0.000 0.587 120 L N -0.631 120.673 121.223 0.134 0.000 2.808 120 L HA 0.401 4.741 4.340 -0.000 0.000 0.246 120 L C 1.195 178.122 176.870 0.096 0.000 1.153 120 L CA 0.634 55.520 54.840 0.077 0.000 0.956 120 L CB 0.470 42.592 42.059 0.106 0.000 1.270 120 L HN 0.243 nan 8.230 nan 0.000 0.528 121 G N -0.745 108.109 108.800 0.089 0.000 2.175 121 G HA2 0.024 3.984 3.960 -0.000 0.000 0.182 121 G HA3 0.024 3.984 3.960 -0.000 0.000 0.182 121 G C 0.600 175.545 174.900 0.076 0.000 1.003 121 G CA -0.240 44.906 45.100 0.078 0.000 0.666 121 G HN 0.701 nan 8.290 nan 0.000 0.506 122 G N -0.355 108.500 108.800 0.093 0.000 2.584 122 G HA2 0.073 4.033 3.960 -0.000 0.000 0.229 122 G HA3 0.073 4.033 3.960 -0.000 0.000 0.229 122 G C -0.328 174.621 174.900 0.082 0.000 1.320 122 G CA 0.122 45.273 45.100 0.085 0.000 0.891 122 G HN 0.950 nan 8.290 nan 0.000 0.573 123 R N -0.687 119.851 120.500 0.064 0.000 2.514 123 R HA 0.599 4.939 4.340 -0.000 0.000 0.301 123 R C 0.687 177.006 176.300 0.032 0.000 0.962 123 R CA -0.381 55.750 56.100 0.051 0.000 0.882 123 R CB 1.596 31.922 30.300 0.044 0.000 1.143 123 R HN 0.460 nan 8.270 nan 0.000 0.452 124 V N 1.786 121.716 119.914 0.026 0.000 3.455 124 V HA 0.059 4.178 4.120 -0.000 0.000 0.250 124 V C 0.375 176.470 176.094 0.002 0.000 1.230 124 V CA 0.998 63.307 62.300 0.015 0.000 1.105 124 V CB 0.095 31.930 31.823 0.021 0.000 0.850 124 V HN 0.714 nan 8.190 nan 0.000 0.461 125 K N -1.073 119.325 120.400 -0.003 0.000 2.548 125 K HA 0.481 4.801 4.320 -0.000 0.000 0.282 125 K C -0.548 176.026 176.600 -0.042 0.000 1.006 125 K CA -0.708 55.562 56.287 -0.029 0.000 0.892 125 K CB 1.596 34.078 32.500 -0.031 0.000 1.499 125 K HN -0.276 nan 8.250 nan 0.000 0.433 126 E N 0.595 120.744 120.200 -0.086 0.000 2.476 126 E HA 0.080 4.430 4.350 -0.000 0.000 0.199 126 E C -0.538 175.942 176.600 -0.200 0.000 1.021 126 E CA 0.489 56.832 56.400 -0.094 0.000 0.907 126 E CB 0.588 30.250 29.700 -0.064 0.000 0.974 126 E HN 0.595 nan 8.360 nan 0.000 0.489 127 K N 0.402 120.645 120.400 -0.262 0.000 2.575 127 K HA 0.545 4.865 4.320 -0.000 0.000 0.279 127 K C -0.771 175.765 176.600 -0.105 0.000 0.969 127 K CA -0.884 55.189 56.287 -0.357 0.000 0.868 127 K CB 1.535 33.492 32.500 -0.906 0.000 1.457 127 K HN -0.036 nan 8.250 nan 0.000 0.426 128 I N -1.465 119.106 120.570 0.001 0.000 2.545 128 I HA 0.518 4.687 4.170 -0.000 0.000 0.292 128 I C -0.860 175.322 176.117 0.108 0.000 1.040 128 I CA -1.067 60.285 61.300 0.088 0.000 1.068 128 I CB 2.053 40.075 38.000 0.037 0.000 1.251 128 I HN 0.551 nan 8.210 nan 0.000 0.424 129 K N 5.134 125.537 120.400 0.004 0.000 2.412 129 K HA 0.448 4.768 4.320 -0.000 0.000 0.281 129 K C -0.460 176.067 176.600 -0.121 0.000 1.027 129 K CA -0.106 55.977 56.287 -0.341 0.000 0.989 129 K CB 0.780 33.024 32.500 -0.428 0.000 0.935 129 K HN 0.635 nan 8.250 nan 0.000 0.475 130 V N 1.082 120.947 119.914 -0.082 0.000 3.164 130 V HA 0.755 4.875 4.120 -0.000 0.000 0.313 130 V C -0.594 175.505 176.094 0.009 0.000 1.188 130 V CA -0.858 61.463 62.300 0.036 0.000 1.058 130 V CB 1.254 33.191 31.823 0.190 0.000 1.110 130 V HN 1.011 nan 8.190 nan 0.000 0.453 131 C N -0.424 118.877 119.300 0.001 0.000 2.898 131 C HA 0.806 5.266 4.460 -0.000 0.000 0.304 131 C C -0.824 174.077 174.990 -0.150 0.000 1.237 131 C CA -0.820 58.154 59.018 -0.073 0.000 1.529 131 C CB 0.863 28.561 27.740 -0.069 0.000 2.021 131 C HN 1.118 nan 8.230 nan 0.000 0.474 132 Y N 3.684 123.733 120.300 -0.418 0.000 2.320 132 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 132 Y C -2.156 173.657 175.900 -0.144 0.000 1.055 132 Y CA -2.080 55.744 58.100 -0.459 0.000 1.143 132 Y CB 1.490 39.499 38.460 -0.752 0.000 1.193 132 Y HN 0.646 nan 8.280 nan 0.000 0.477 133 P HA 0.223 nan 4.420 nan 0.000 0.281 133 P C -0.881 176.351 177.300 -0.113 0.000 1.252 133 P CA 0.249 63.199 63.100 -0.251 0.000 0.778 133 P CB 1.408 32.977 31.700 -0.219 0.000 0.895 134 I N 4.208 124.777 120.570 -0.002 0.000 2.354 134 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 134 I C 0.964 177.109 176.117 0.045 0.000 0.989 134 I CA -1.116 60.150 61.300 -0.057 0.000 1.188 134 I CB 0.764 38.706 38.000 -0.097 0.000 1.342 134 I HN 0.250 nan 8.210 nan 0.000 0.457 135 F N 4.573 124.509 119.950 -0.024 0.000 2.628 135 F HA -0.001 4.526 4.527 -0.000 0.000 0.362 135 F C 1.329 177.062 175.800 -0.111 0.000 1.148 135 F CA -0.275 57.694 58.000 -0.052 0.000 1.352 135 F CB 0.344 39.252 39.000 -0.152 0.000 1.081 135 F HN 0.495 nan 8.300 nan 0.000 0.605 136 R N 2.360 122.973 120.500 0.189 0.000 2.489 136 R HA 0.056 4.396 4.340 -0.000 0.000 0.287 136 R C -1.098 175.178 176.300 -0.041 0.000 1.053 136 R CA -0.504 55.649 56.100 0.089 0.000 1.036 136 R CB 0.270 30.595 30.300 0.042 0.000 0.966 136 R HN 0.503 nan 8.270 nan 0.000 0.432 137 H N 3.796 122.810 119.070 -0.093 0.000 2.800 137 H HA 0.165 4.721 4.556 -0.000 0.000 0.291 137 H C 0.512 175.743 175.328 -0.161 0.000 1.076 137 H CA -0.380 55.606 56.048 -0.104 0.000 1.452 137 H CB 1.135 30.834 29.762 -0.105 0.000 1.461 137 H HN 0.430 nan 8.280 nan 0.000 0.488 138 R N 2.620 123.038 120.500 -0.137 0.000 2.128 138 R HA 0.121 4.461 4.340 -0.000 0.000 0.211 138 R C -0.379 175.449 176.300 -0.786 0.000 1.067 138 R CA 0.641 56.452 56.100 -0.482 0.000 1.010 138 R CB 0.413 30.399 30.300 -0.523 0.000 0.922 138 R HN 0.378 nan 8.270 nan 0.000 0.457 139 F N -1.003 118.944 119.950 -0.006 0.000 2.588 139 F HA 0.164 4.691 4.527 -0.001 0.000 0.314 139 F C 1.453 177.288 175.800 0.057 0.000 1.069 139 F CA -0.854 57.152 58.000 0.010 0.000 0.931 139 F CB 1.516 40.509 39.000 -0.012 0.000 1.260 139 F HN -0.176 nan 8.300 nan 0.000 0.465 140 S N -0.702 115.134 115.700 0.228 0.000 2.447 140 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 140 S C 1.218 175.917 174.600 0.165 0.000 1.006 140 S CA 1.300 59.598 58.200 0.164 0.000 0.957 140 S CB -0.833 62.429 63.200 0.104 0.000 0.773 140 S HN 0.820 nan 8.310 nan 0.000 0.507 141 E N 1.329 121.626 120.200 0.161 0.000 2.418 141 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 141 E C 1.402 178.065 176.600 0.105 0.000 1.026 141 E CA 0.891 57.352 56.400 0.102 0.000 0.862 141 E CB -0.371 29.357 29.700 0.047 0.000 0.799 141 E HN 0.727 nan 8.360 nan 0.000 0.518 142 E N 0.881 121.167 120.200 0.144 0.000 2.442 142 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 142 E C 1.945 178.610 176.600 0.107 0.000 1.030 142 E CA 0.344 56.792 56.400 0.081 0.000 0.869 142 E CB 0.309 30.013 29.700 0.007 0.000 0.857 142 E HN 0.105 nan 8.360 nan 0.000 0.505 143 V N 1.607 121.674 119.914 0.255 0.000 2.282 143 V HA -0.302 3.817 4.120 -0.000 0.000 0.249 143 V C 2.290 178.542 176.094 0.265 0.000 1.057 143 V CA 2.103 64.620 62.300 0.362 0.000 1.032 143 V CB -0.408 31.577 31.823 0.270 0.000 0.645 143 V HN 0.187 nan 8.190 nan 0.000 0.447 144 E N 0.511 120.807 120.200 0.160 0.000 2.049 144 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 144 E C 2.440 179.107 176.600 0.111 0.000 1.007 144 E CA 1.909 58.381 56.400 0.119 0.000 0.809 144 E CB -0.506 29.239 29.700 0.076 0.000 0.749 144 E HN 0.568 nan 8.360 nan 0.000 0.450 145 S N 0.136 115.887 115.700 0.085 0.000 2.382 145 S HA -0.144 4.325 4.470 -0.000 0.000 0.228 145 S C 1.690 176.326 174.600 0.059 0.000 1.027 145 S CA 1.359 59.596 58.200 0.062 0.000 0.991 145 S CB -0.462 62.768 63.200 0.049 0.000 0.823 145 S HN 0.369 nan 8.310 nan 0.000 0.469 146 N N 0.873 119.610 118.700 0.061 0.000 2.270 146 N HA 0.094 4.834 4.740 -0.000 0.000 0.181 146 N C 1.562 177.190 175.510 0.198 0.000 1.016 146 N CA 0.608 53.673 53.050 0.025 0.000 0.870 146 N CB -0.168 38.194 38.487 -0.208 0.000 0.979 146 N HN 0.262 nan 8.380 nan 0.000 0.431 147 L N 0.782 122.183 121.223 0.297 0.000 2.093 147 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 147 L C 1.484 178.445 176.870 0.151 0.000 1.085 147 L CA 0.885 55.884 54.840 0.264 0.000 0.755 147 L CB -0.276 41.912 42.059 0.215 0.000 0.904 147 L HN 0.177 nan 8.230 nan 0.000 0.435 148 D N -0.350 120.113 120.400 0.104 0.000 2.117 148 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 148 D C 2.322 178.631 176.300 0.014 0.000 0.987 148 D CA 1.095 55.134 54.000 0.064 0.000 0.829 148 D CB -0.152 40.675 40.800 0.045 0.000 0.961 148 D HN 0.105 nan 8.370 nan 0.000 0.460 149 V N 0.825 120.729 119.914 -0.018 0.000 2.295 149 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 149 V C 2.703 178.708 176.094 -0.150 0.000 1.049 149 V CA 1.076 63.318 62.300 -0.096 0.000 1.024 149 V CB -0.537 31.227 31.823 -0.098 0.000 0.648 149 V HN 0.053 nan 8.190 nan 0.000 0.447 150 V N 0.005 119.795 119.914 -0.207 0.000 2.343 150 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 150 V C 2.572 178.491 176.094 -0.291 0.000 1.051 150 V CA 2.510 64.504 62.300 -0.509 0.000 1.036 150 V CB -0.791 30.568 31.823 -0.773 0.000 0.654 150 V HN 0.508 nan 8.190 nan 0.000 0.451 151 R N -0.281 120.175 120.500 -0.073 0.000 2.081 151 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 151 R C 2.397 178.741 176.300 0.073 0.000 1.131 151 R CA 1.881 58.061 56.100 0.134 0.000 0.960 151 R CB -0.195 30.274 30.300 0.281 0.000 0.856 151 R HN 0.616 nan 8.270 nan 0.000 0.436 152 Q N -0.170 119.641 119.800 0.018 0.000 2.046 152 Q HA -0.118 4.221 4.340 -0.000 0.000 0.200 152 Q C 2.004 177.999 176.000 -0.008 0.000 0.975 152 Q CA 1.134 56.936 55.803 -0.003 0.000 0.836 152 Q CB 0.057 28.768 28.738 -0.044 0.000 0.896 152 Q HN 0.119 nan 8.270 nan 0.000 0.428 153 K N 0.794 121.167 120.400 -0.045 0.000 2.147 153 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 153 K C 2.053 178.745 176.600 0.154 0.000 1.049 153 K CA 0.638 56.916 56.287 -0.014 0.000 0.936 153 K CB -0.438 31.915 32.500 -0.246 0.000 0.722 153 K HN 0.146 nan 8.250 nan 0.000 0.446 154 L N 2.119 123.449 121.223 0.178 0.000 2.017 154 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 154 L C 1.812 178.735 176.870 0.089 0.000 1.073 154 L CA 1.792 56.719 54.840 0.144 0.000 0.745 154 L CB -0.411 41.704 42.059 0.093 0.000 0.894 154 L HN 0.167 nan 8.230 nan 0.000 0.432 155 E N -0.798 119.451 120.200 0.082 0.000 2.160 155 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 155 E C 1.990 178.615 176.600 0.041 0.000 0.991 155 E CA 1.340 57.777 56.400 0.061 0.000 0.810 155 E CB -0.195 29.538 29.700 0.056 0.000 0.742 155 E HN 0.676 nan 8.360 nan 0.000 0.466 156 Q N -0.891 118.940 119.800 0.052 0.000 2.444 156 Q HA 0.058 4.398 4.340 -0.000 0.000 0.206 156 Q C 1.089 177.068 176.000 -0.035 0.000 0.948 156 Q CA 0.490 56.319 55.803 0.044 0.000 0.946 156 Q CB 0.823 29.623 28.738 0.104 0.000 1.027 156 Q HN 0.428 nan 8.270 nan 0.000 0.513 157 G N 0.046 108.812 108.800 -0.057 0.000 2.253 157 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 157 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 157 G C -0.195 174.523 174.900 -0.302 0.000 0.997 157 G CA -0.726 44.263 45.100 -0.185 0.000 0.640 157 G HN 0.253 nan 8.290 nan 0.000 0.496 158 F N 3.150 123.023 119.950 -0.128 0.000 2.405 158 F HA 0.389 4.916 4.527 -0.000 0.000 0.358 158 F C 1.290 176.888 175.800 -0.337 0.000 1.151 158 F CA -0.089 57.739 58.000 -0.286 0.000 1.161 158 F CB 1.034 39.768 39.000 -0.444 0.000 1.245 158 F HN 0.179 nan 8.300 nan 0.000 0.545 159 D N 1.078 121.406 120.400 -0.120 0.000 2.349 159 D HA 0.051 4.691 4.640 -0.000 0.000 0.214 159 D C 0.046 176.325 176.300 -0.035 0.000 1.063 159 D CA 0.473 54.458 54.000 -0.024 0.000 0.847 159 D CB 0.132 40.934 40.800 0.003 0.000 0.933 159 D HN 0.167 nan 8.370 nan 0.000 0.513 160 V N 0.663 120.443 119.914 -0.224 0.000 2.604 160 V HA 0.519 4.638 4.120 -0.000 0.000 0.305 160 V C -0.755 175.115 176.094 -0.373 0.000 1.043 160 V CA -0.787 61.433 62.300 -0.133 0.000 0.888 160 V CB 1.512 33.277 31.823 -0.098 0.000 0.995 160 V HN -0.072 nan 8.190 nan 0.000 0.429 161 F N 2.418 122.384 119.950 0.026 0.000 2.664 161 F HA 0.839 5.365 4.527 -0.000 0.000 0.329 161 F C 0.178 175.974 175.800 -0.008 0.000 1.090 161 F CA -1.087 56.932 58.000 0.031 0.000 0.978 161 F CB 1.980 41.015 39.000 0.058 0.000 1.378 161 F HN 0.484 nan 8.300 nan 0.000 0.495 162 R N 0.750 121.348 120.500 0.164 0.000 2.725 162 R HA 0.837 5.176 4.340 -0.000 0.000 0.277 162 R C -2.321 173.959 176.300 -0.034 0.000 0.987 162 R CA -0.990 55.115 56.100 0.007 0.000 0.901 162 R CB 2.208 32.429 30.300 -0.131 0.000 1.207 162 R HN 0.584 nan 8.270 nan 0.000 0.463 163 L N 2.208 123.417 121.223 -0.023 0.000 2.356 163 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 163 L C -1.556 175.219 176.870 -0.157 0.000 0.996 163 L CA -0.763 54.051 54.840 -0.044 0.000 0.822 163 L CB 1.412 43.534 42.059 0.104 0.000 1.256 163 L HN 0.589 nan 8.230 nan 0.000 0.413 164 Y N 4.755 125.055 120.300 0.001 0.000 2.359 164 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 164 Y C 0.560 176.396 175.900 -0.107 0.000 1.058 164 Y CA 0.138 58.220 58.100 -0.030 0.000 1.244 164 Y CB 1.109 39.584 38.460 0.025 0.000 1.187 164 Y HN 0.535 nan 8.280 nan 0.000 0.510 165 V N -0.619 119.232 119.914 -0.104 0.000 3.119 165 V HA 0.977 5.097 4.120 -0.000 0.000 0.311 165 V C 0.529 176.492 176.094 -0.218 0.000 1.259 165 V CA -0.459 61.689 62.300 -0.254 0.000 1.067 165 V CB 1.503 33.000 31.823 -0.545 0.000 1.123 165 V HN 0.911 nan 8.190 nan 0.000 0.463 166 G N 0.427 109.158 108.800 -0.115 0.000 2.218 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 166 G C 0.619 175.582 174.900 0.105 0.000 0.994 166 G CA 0.696 45.879 45.100 0.137 0.000 0.637 166 G HN 1.058 nan 8.290 nan 0.000 0.505 167 K N -0.001 120.416 120.400 0.028 0.000 2.202 167 K HA 0.201 4.521 4.320 -0.000 0.000 0.201 167 K C 0.710 177.276 176.600 -0.056 0.000 1.051 167 K CA 1.021 57.301 56.287 -0.010 0.000 0.977 167 K CB 0.166 32.629 32.500 -0.062 0.000 0.792 167 K HN 0.214 nan 8.250 nan 0.000 0.469 168 N N 0.679 119.341 118.700 -0.063 0.000 2.675 168 N HA 0.100 4.840 4.740 -0.000 0.000 0.254 168 N C 0.082 175.562 175.510 -0.051 0.000 1.224 168 N CA -0.041 52.964 53.050 -0.075 0.000 0.777 168 N CB 0.565 38.977 38.487 -0.126 0.000 1.256 168 N HN 0.031 nan 8.380 nan 0.000 0.531 169 L N 0.557 121.765 121.223 -0.023 0.000 2.127 169 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 169 L C 1.302 178.150 176.870 -0.036 0.000 1.089 169 L CA 1.054 55.882 54.840 -0.020 0.000 0.757 169 L CB -0.034 42.038 42.059 0.021 0.000 0.899 169 L HN 0.396 nan 8.230 nan 0.000 0.434 170 D N 0.288 120.670 120.400 -0.028 0.000 2.117 170 D HA -0.132 4.507 4.640 -0.000 0.000 0.198 170 D C 2.242 178.511 176.300 -0.052 0.000 0.982 170 D CA 1.532 55.518 54.000 -0.024 0.000 0.828 170 D CB 0.115 40.910 40.800 -0.008 0.000 0.967 170 D HN 0.343 nan 8.370 nan 0.000 0.464 171 A N 1.452 124.233 122.820 -0.064 0.000 1.898 171 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 171 A C 1.818 179.237 177.584 -0.275 0.000 1.181 171 A CA 1.418 53.394 52.037 -0.101 0.000 0.620 171 A CB -0.257 18.735 19.000 -0.013 0.000 0.819 171 A HN 0.012 nan 8.150 nan 0.000 0.442 172 D N -0.345 119.907 120.400 -0.247 0.000 2.092 172 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 172 D C 1.835 177.980 176.300 -0.258 0.000 0.994 172 D CA 1.691 55.508 54.000 -0.306 0.000 0.828 172 D CB -0.494 40.168 40.800 -0.229 0.000 0.963 172 D HN 0.731 nan 8.370 nan 0.000 0.450 173 E N 0.628 120.719 120.200 -0.181 0.000 2.110 173 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 173 E C 1.960 178.402 176.600 -0.264 0.000 0.988 173 E CA 0.968 57.267 56.400 -0.169 0.000 0.804 173 E CB 0.087 29.790 29.700 0.006 0.000 0.745 173 E HN 0.311 nan 8.360 nan 0.000 0.458 174 E N -0.503 119.592 120.200 -0.175 0.000 2.106 174 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 174 E C 1.843 178.338 176.600 -0.175 0.000 0.984 174 E CA 0.897 57.211 56.400 -0.143 0.000 0.806 174 E CB -0.216 29.444 29.700 -0.066 0.000 0.750 174 E HN 0.325 nan 8.360 nan 0.000 0.458 175 F N 1.529 121.265 119.950 -0.356 0.000 2.075 175 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 175 F C 1.931 177.552 175.800 -0.300 0.000 1.113 175 F CA 1.481 59.293 58.000 -0.314 0.000 1.218 175 F CB -0.409 38.294 39.000 -0.495 0.000 0.984 175 F HN -0.011 nan 8.300 nan 0.000 0.472 176 L N -0.507 120.422 121.223 -0.491 0.000 2.042 176 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 176 L C 2.793 179.214 176.870 -0.749 0.000 1.076 176 L CA 1.660 56.111 54.840 -0.648 0.000 0.749 176 L CB -1.140 40.529 42.059 -0.650 0.000 0.893 176 L HN 0.297 nan 8.230 nan 0.000 0.432 177 S N -0.434 114.767 115.700 -0.830 0.000 2.356 177 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 177 S C 2.243 176.678 174.600 -0.274 0.000 1.032 177 S CA 1.027 58.919 58.200 -0.512 0.000 1.005 177 S CB -0.065 62.959 63.200 -0.294 0.000 0.867 177 S HN 0.276 nan 8.310 nan 0.000 0.449 178 R N 0.649 120.977 120.500 -0.286 0.000 2.081 178 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 178 R C 2.347 178.520 176.300 -0.212 0.000 1.131 178 R CA 1.235 57.210 56.100 -0.207 0.000 0.960 178 R CB -1.472 28.730 30.300 -0.162 0.000 0.856 178 R HN 0.419 nan 8.270 nan 0.000 0.436 179 V N 1.665 121.365 119.914 -0.357 0.000 2.295 179 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 179 V C 2.605 178.696 176.094 -0.004 0.000 1.049 179 V CA 1.947 64.132 62.300 -0.191 0.000 1.024 179 V CB -0.502 31.015 31.823 -0.511 0.000 0.648 179 V HN 0.342 nan 8.190 nan 0.000 0.447 180 K N -0.030 120.322 120.400 -0.080 0.000 2.097 180 K HA -0.274 4.046 4.320 -0.000 0.000 0.206 180 K C 2.159 178.759 176.600 -0.000 0.000 1.049 180 K CA 1.956 58.249 56.287 0.010 0.000 0.933 180 K CB -0.086 32.447 32.500 0.054 0.000 0.717 180 K HN 0.433 nan 8.250 nan 0.000 0.442 181 E N 1.136 121.308 120.200 -0.047 0.000 2.072 181 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 181 E C 1.757 178.281 176.600 -0.126 0.000 0.985 181 E CA 1.679 58.039 56.400 -0.066 0.000 0.801 181 E CB 0.015 29.671 29.700 -0.074 0.000 0.750 181 E HN 0.429 nan 8.360 nan 0.000 0.452 182 E N -1.665 118.405 120.200 -0.216 0.000 2.086 182 E HA -0.064 4.285 4.350 -0.000 0.000 0.190 182 E C 1.274 177.517 176.600 -0.596 0.000 0.975 182 E CA 0.773 56.887 56.400 -0.475 0.000 0.813 182 E CB -0.050 29.197 29.700 -0.756 0.000 0.768 182 E HN 0.346 nan 8.360 nan 0.000 0.457 183 F N -0.408 119.504 119.950 -0.064 0.000 2.731 183 F HA 0.319 4.846 4.527 -0.000 0.000 0.298 183 F C 1.655 177.445 175.800 -0.017 0.000 1.106 183 F CA 0.297 58.275 58.000 -0.036 0.000 1.329 183 F CB 0.401 39.376 39.000 -0.043 0.000 1.100 183 F HN 0.217 nan 8.300 nan 0.000 0.592 184 G N 1.402 110.263 108.800 0.103 0.000 2.815 184 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.326 184 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.326 184 G C 1.244 176.202 174.900 0.097 0.000 1.191 184 G CA 1.123 46.268 45.100 0.075 0.000 0.965 184 G HN 0.552 nan 8.290 nan 0.000 0.564 185 S N -0.027 115.729 115.700 0.093 0.000 2.603 185 S HA 0.347 4.817 4.470 -0.000 0.000 0.232 185 S C 1.651 176.309 174.600 0.097 0.000 1.016 185 S CA 0.762 59.014 58.200 0.086 0.000 0.976 185 S CB 0.621 63.860 63.200 0.065 0.000 0.921 185 S HN 0.665 nan 8.310 nan 0.000 0.516 186 R N 1.354 121.932 120.500 0.130 0.000 2.189 186 R HA 0.088 4.428 4.340 -0.000 0.000 0.223 186 R C 0.724 177.096 176.300 0.120 0.000 1.092 186 R CA 1.178 57.359 56.100 0.136 0.000 0.989 186 R CB -0.261 30.157 30.300 0.197 0.000 0.876 186 R HN 0.554 nan 8.270 nan 0.000 0.457 187 V N -1.928 118.053 119.914 0.113 0.000 2.823 187 V HA 0.564 4.683 4.120 -0.000 0.000 0.312 187 V C -0.665 175.493 176.094 0.106 0.000 1.072 187 V CA -1.260 61.097 62.300 0.096 0.000 0.937 187 V CB 2.398 34.188 31.823 -0.055 0.000 1.013 187 V HN -0.017 nan 8.190 nan 0.000 0.430 188 R N 3.273 123.860 120.500 0.146 0.000 2.670 188 R HA 0.742 5.082 4.340 -0.000 0.000 0.289 188 R C -1.173 175.228 176.300 0.168 0.000 0.965 188 R CA -0.766 55.403 56.100 0.115 0.000 0.899 188 R CB 2.552 32.893 30.300 0.069 0.000 1.173 188 R HN 0.800 nan 8.270 nan 0.000 0.456 189 I N 3.740 124.381 120.570 0.117 0.000 2.464 189 I HA 0.113 4.283 4.170 -0.000 0.000 0.277 189 I C 0.863 176.972 176.117 -0.014 0.000 1.040 189 I CA -0.421 60.961 61.300 0.137 0.000 1.153 189 I CB 1.498 39.631 38.000 0.221 0.000 1.274 189 I HN 0.626 nan 8.210 nan 0.000 0.469 190 K N 2.814 123.203 120.400 -0.019 0.000 2.288 190 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 190 K C 0.594 177.090 176.600 -0.172 0.000 1.048 190 K CA 0.459 56.697 56.287 -0.081 0.000 0.956 190 K CB 0.296 32.779 32.500 -0.028 0.000 0.746 190 K HN 0.373 nan 8.250 nan 0.000 0.461 191 S N -0.610 114.985 115.700 -0.176 0.000 2.541 191 S HA 0.463 4.932 4.470 -0.000 0.000 0.271 191 S C -1.978 172.565 174.600 -0.095 0.000 1.133 191 S CA -0.943 57.135 58.200 -0.204 0.000 0.876 191 S CB 0.678 63.804 63.200 -0.125 0.000 1.105 191 S HN 0.156 nan 8.310 nan 0.000 0.470 192 Y N 2.327 122.555 120.300 -0.119 0.000 2.345 192 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 192 Y C -0.002 175.780 175.900 -0.197 0.000 0.959 192 Y CA -1.571 56.414 58.100 -0.191 0.000 1.204 192 Y CB 1.159 39.508 38.460 -0.185 0.000 1.135 192 Y HN 0.604 nan 8.280 nan 0.000 0.477 193 D N 2.965 123.318 120.400 -0.079 0.000 2.373 193 D HA 0.174 4.814 4.640 -0.000 0.000 0.227 193 D C 0.088 176.386 176.300 -0.003 0.000 1.091 193 D CA -0.232 53.767 54.000 -0.001 0.000 0.840 193 D CB 0.609 41.408 40.800 -0.002 0.000 1.060 193 D HN 0.370 nan 8.370 nan 0.000 0.502 194 F N 1.417 121.427 119.950 0.099 0.000 2.710 194 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 194 F C 1.756 177.610 175.800 0.089 0.000 1.137 194 F CA 0.015 58.071 58.000 0.093 0.000 1.444 194 F CB 0.052 39.092 39.000 0.066 0.000 1.111 194 F HN 0.336 nan 8.300 nan 0.000 0.580 195 S N 0.512 116.329 115.700 0.194 0.000 3.533 195 S HA -0.289 4.181 4.470 -0.000 0.000 0.347 195 S C 0.044 174.756 174.600 0.186 0.000 1.101 195 S CA 0.796 59.094 58.200 0.164 0.000 1.009 195 S CB -2.178 61.174 63.200 0.254 0.000 0.916 195 S HN 0.698 nan 8.310 nan 0.000 0.496 196 H N -3.201 116.026 119.070 0.262 0.000 2.958 196 H HA -0.190 4.366 4.556 -0.000 0.000 0.274 196 H C 1.028 176.453 175.328 0.161 0.000 1.184 196 H CA 1.393 57.554 56.048 0.189 0.000 1.143 196 H CB -2.055 27.797 29.762 0.151 0.000 1.297 196 H HN 0.525 nan 8.280 nan 0.000 0.356 197 L N -0.129 121.252 121.223 0.262 0.000 2.240 197 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 197 L C 1.308 178.271 176.870 0.155 0.000 1.106 197 L CA 0.938 55.901 54.840 0.205 0.000 0.793 197 L CB 0.135 42.321 42.059 0.212 0.000 0.927 197 L HN 0.044 nan 8.230 nan 0.000 0.446 198 L N -0.155 121.152 121.223 0.141 0.000 2.333 198 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 198 L C -0.392 176.501 176.870 0.038 0.000 1.010 198 L CA -1.071 53.806 54.840 0.063 0.000 0.818 198 L CB 1.542 43.610 42.059 0.014 0.000 1.306 198 L HN 0.100 nan 8.230 nan 0.000 0.430 199 N N 0.375 119.081 118.700 0.009 0.000 2.444 199 N HA -0.041 4.699 4.740 -0.000 0.000 0.255 199 N C 0.927 176.443 175.510 0.009 0.000 1.255 199 N CA -0.633 52.424 53.050 0.011 0.000 0.933 199 N CB 0.472 38.922 38.487 -0.061 0.000 1.143 199 N HN 0.828 nan 8.380 nan 0.000 0.453 200 W N 1.026 122.302 121.300 -0.040 0.000 2.342 200 W HA -0.162 4.497 4.660 -0.000 0.000 0.297 200 W C 0.541 177.036 176.519 -0.041 0.000 1.213 200 W CA 0.797 58.106 57.345 -0.060 0.000 1.251 200 W CB -0.512 28.919 29.460 -0.049 0.000 1.136 200 W HN 0.488 nan 8.180 nan 0.000 0.526 201 K N 0.486 120.470 120.400 -0.692 0.000 2.097 201 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 201 K C 1.681 178.166 176.600 -0.193 0.000 1.050 201 K CA 1.805 57.724 56.287 -0.613 0.000 0.938 201 K CB -0.318 31.690 32.500 -0.820 0.000 0.718 201 K HN -0.017 nan 8.250 nan 0.000 0.442 202 D N 0.671 120.966 120.400 -0.175 0.000 2.144 202 D HA -0.109 4.530 4.640 -0.000 0.000 0.200 202 D C 1.788 178.040 176.300 -0.080 0.000 0.978 202 D CA 1.031 54.975 54.000 -0.094 0.000 0.833 202 D CB -0.009 40.748 40.800 -0.071 0.000 0.961 202 D HN 0.168 nan 8.370 nan 0.000 0.470 203 A N 0.473 123.213 122.820 -0.133 0.000 1.933 203 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 203 A C 2.006 179.509 177.584 -0.134 0.000 1.175 203 A CA 1.745 53.578 52.037 -0.341 0.000 0.628 203 A CB -0.781 17.932 19.000 -0.480 0.000 0.814 203 A HN 0.264 nan 8.150 nan 0.000 0.444 204 H N 0.150 119.182 119.070 -0.064 0.000 2.319 204 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 204 H C 2.172 177.515 175.328 0.025 0.000 1.092 204 H CA 2.144 58.210 56.048 0.030 0.000 1.302 204 H CB -0.157 29.667 29.762 0.103 0.000 1.373 204 H HN 0.455 nan 8.280 nan 0.000 0.497 205 R N -0.256 120.185 120.500 -0.099 0.000 2.092 205 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 205 R C 2.556 178.827 176.300 -0.048 0.000 1.119 205 R CA 0.950 56.971 56.100 -0.133 0.000 0.970 205 R CB -0.264 29.996 30.300 -0.066 0.000 0.864 205 R HN 0.389 nan 8.270 nan 0.000 0.440 206 A N 1.436 124.267 122.820 0.019 0.000 1.873 206 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 206 A C 2.162 179.863 177.584 0.195 0.000 1.186 206 A CA 1.120 53.241 52.037 0.140 0.000 0.616 206 A CB -0.452 18.721 19.000 0.288 0.000 0.823 206 A HN 0.155 nan 8.150 nan 0.000 0.442 207 I N -0.531 120.153 120.570 0.189 0.000 2.226 207 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 207 I C 2.538 178.740 176.117 0.141 0.000 1.100 207 I CA 1.810 63.254 61.300 0.240 0.000 1.374 207 I CB -0.258 37.873 38.000 0.219 0.000 1.057 207 I HN 0.360 nan 8.210 nan 0.000 0.413 208 K N 1.393 121.801 120.400 0.012 0.000 2.103 208 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 208 K C 2.327 178.936 176.600 0.015 0.000 1.048 208 K CA 1.581 57.851 56.287 -0.028 0.000 0.930 208 K CB 0.005 32.403 32.500 -0.171 0.000 0.716 208 K HN 0.403 nan 8.250 nan 0.000 0.444 209 R N -0.023 120.494 120.500 0.028 0.000 2.112 209 R HA 0.009 4.349 4.340 -0.000 0.000 0.216 209 R C 2.232 178.579 176.300 0.079 0.000 1.080 209 R CA 0.663 56.783 56.100 0.034 0.000 0.996 209 R CB -0.517 29.805 30.300 0.037 0.000 0.902 209 R HN 0.119 nan 8.270 nan 0.000 0.449 210 L N 2.203 123.493 121.223 0.112 0.000 2.141 210 L HA -0.051 4.288 4.340 -0.000 0.000 0.209 210 L C 2.180 179.195 176.870 0.241 0.000 1.094 210 L CA 1.708 56.621 54.840 0.122 0.000 0.763 210 L CB -0.682 41.346 42.059 -0.052 0.000 0.908 210 L HN 0.408 nan 8.230 nan 0.000 0.437 211 T N -3.949 110.730 114.554 0.207 0.000 3.163 211 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 211 T C 1.589 176.348 174.700 0.097 0.000 1.156 211 T CA 0.228 62.430 62.100 0.170 0.000 1.072 211 T CB -0.160 68.822 68.868 0.190 0.000 0.937 211 T HN 0.072 nan 8.240 nan 0.000 0.528 212 K N 0.618 120.998 120.400 -0.033 0.000 2.439 212 K HA 0.087 4.407 4.320 -0.000 0.000 0.197 212 K C -0.565 175.791 176.600 -0.407 0.000 1.041 212 K CA 0.459 56.591 56.287 -0.258 0.000 0.970 212 K CB -0.078 32.155 32.500 -0.444 0.000 0.773 212 K HN 0.582 nan 8.250 nan 0.000 0.479 213 Y N 0.590 120.940 120.300 0.083 0.000 2.388 213 Y HA 0.197 4.746 4.550 -0.000 0.000 0.328 213 Y C -0.234 175.735 175.900 0.115 0.000 0.963 213 Y CA -1.582 56.567 58.100 0.081 0.000 1.240 213 Y CB 1.113 39.607 38.460 0.057 0.000 1.118 213 Y HN -0.170 nan 8.280 nan 0.000 0.484 214 D N 4.445 124.955 120.400 0.184 0.000 2.477 214 D HA 0.257 4.896 4.640 -0.000 0.000 0.239 214 D C -1.208 175.157 176.300 0.108 0.000 1.102 214 D CA -0.359 53.711 54.000 0.118 0.000 0.901 214 D CB 0.775 41.663 40.800 0.146 0.000 1.026 214 D HN 0.391 nan 8.370 nan 0.000 0.515 215 L N 2.826 124.107 121.223 0.097 0.000 2.657 215 L HA 0.390 4.730 4.340 -0.000 0.000 0.239 215 L C 1.473 178.373 176.870 0.051 0.000 1.215 215 L CA -0.329 54.561 54.840 0.083 0.000 1.161 215 L CB 0.736 42.849 42.059 0.091 0.000 1.436 215 L HN 0.583 nan 8.230 nan 0.000 0.414 216 G N 0.880 109.710 108.800 0.050 0.000 2.246 216 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.273 216 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.273 216 G C 0.079 174.979 174.900 0.000 0.000 1.055 216 G CA -0.028 45.096 45.100 0.040 0.000 0.851 216 G HN 0.423 nan 8.290 nan 0.000 0.500 217 L N -0.329 120.862 121.223 -0.055 0.000 2.499 217 L HA 0.426 4.765 4.340 -0.000 0.000 0.273 217 L C 1.182 178.018 176.870 -0.057 0.000 1.195 217 L CA 1.130 55.843 54.840 -0.212 0.000 0.882 217 L CB 0.475 42.229 42.059 -0.508 0.000 1.133 217 L HN 0.381 nan 8.230 nan 0.000 0.483 218 E N 5.013 125.169 120.200 -0.073 0.000 2.399 218 E HA 0.200 4.550 4.350 -0.000 0.000 0.205 218 E C -0.353 176.241 176.600 -0.009 0.000 0.906 218 E CA 0.470 56.899 56.400 0.048 0.000 0.998 218 E CB 0.408 30.167 29.700 0.098 0.000 1.002 218 E HN 0.749 nan 8.360 nan 0.000 0.501 219 M N -0.716 118.815 119.600 -0.114 0.000 2.790 219 M HA 0.406 4.885 4.480 -0.000 0.000 0.272 219 M C -1.926 174.296 176.300 -0.129 0.000 1.168 219 M CA -0.867 54.369 55.300 -0.106 0.000 0.829 219 M CB 1.859 34.365 32.600 -0.157 0.000 1.675 219 M HN -0.297 nan 8.290 nan 0.000 0.505 220 I N 1.648 122.198 120.570 -0.034 0.000 2.389 220 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 220 I C -0.683 175.472 176.117 0.064 0.000 0.999 220 I CA 0.022 61.365 61.300 0.072 0.000 1.129 220 I CB 1.520 39.624 38.000 0.174 0.000 1.288 220 I HN 0.852 nan 8.210 nan 0.000 0.444 221 E N 3.778 124.029 120.200 0.084 0.000 2.191 221 E HA 0.367 4.717 4.350 -0.000 0.000 0.278 221 E C -0.034 176.613 176.600 0.078 0.000 0.972 221 E CA -0.313 56.098 56.400 0.019 0.000 0.804 221 E CB 0.978 30.650 29.700 -0.046 0.000 1.110 221 E HN 0.578 nan 8.360 nan 0.000 0.394 222 S N 3.488 119.169 115.700 -0.030 0.000 3.559 222 S HA -0.104 4.366 4.470 -0.000 0.000 0.369 222 S C -1.901 172.710 174.600 0.019 0.000 0.987 222 S CA 0.623 58.754 58.200 -0.116 0.000 1.187 222 S CB -0.913 61.960 63.200 -0.545 0.000 0.914 222 S HN 0.634 nan 8.310 nan 0.000 0.480 223 P HA 0.388 nan 4.420 nan 0.000 0.256 223 P C 0.153 177.429 177.300 -0.040 0.000 1.335 223 P CA 0.609 63.660 63.100 -0.082 0.000 0.808 223 P CB -0.141 31.489 31.700 -0.117 0.000 1.305 224 A N -0.403 122.463 122.820 0.077 0.000 2.593 224 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 224 A C -3.098 174.615 177.584 0.215 0.000 1.126 224 A CA -2.010 50.111 52.037 0.139 0.000 0.695 224 A CB 0.562 19.643 19.000 0.136 0.000 1.290 224 A HN -0.201 nan 8.150 nan 0.000 0.414 225 P HA 0.189 nan 4.420 nan 0.000 0.270 225 P C -0.598 176.801 177.300 0.164 0.000 1.227 225 P CA -0.076 63.126 63.100 0.170 0.000 0.788 225 P CB 0.313 32.066 31.700 0.089 0.000 0.926 226 R N 2.515 123.043 120.500 0.046 0.000 2.538 226 R HA 0.009 4.349 4.340 -0.000 0.000 0.282 226 R C 0.572 176.891 176.300 0.031 0.000 1.009 226 R CA 0.310 56.397 56.100 -0.022 0.000 1.063 226 R CB -0.553 29.542 30.300 -0.342 0.000 0.945 226 R HN 0.535 nan 8.270 nan 0.000 0.414 227 N N 0.821 119.591 118.700 0.117 0.000 2.753 227 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 227 N C -0.619 174.342 175.510 -0.914 0.000 1.097 227 N CA 1.361 54.148 53.050 -0.437 0.000 0.786 227 N CB -0.819 37.544 38.487 -0.206 0.000 1.137 227 N HN 0.665 nan 8.380 nan 0.000 0.566 228 D N 0.297 120.454 120.400 -0.405 0.000 2.619 228 D HA 0.181 4.820 4.640 -0.000 0.000 0.224 228 D C 1.044 177.234 176.300 -0.185 0.000 1.133 228 D CA -0.527 53.317 54.000 -0.260 0.000 1.017 228 D CB -0.496 40.287 40.800 -0.028 0.000 1.077 228 D HN 0.052 nan 8.370 nan 0.000 0.503 229 F N 0.627 120.596 119.950 0.032 0.000 2.126 229 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 229 F C 2.145 177.933 175.800 -0.020 0.000 1.096 229 F CA 0.826 58.822 58.000 -0.007 0.000 1.255 229 F CB -0.885 38.107 39.000 -0.014 0.000 0.997 229 F HN 0.288 nan 8.300 nan 0.000 0.479 230 D N -0.127 120.348 120.400 0.124 0.000 2.144 230 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 230 D C 2.516 178.749 176.300 -0.112 0.000 0.978 230 D CA 1.416 55.443 54.000 0.046 0.000 0.833 230 D CB -0.570 40.256 40.800 0.042 0.000 0.961 230 D HN 0.192 nan 8.370 nan 0.000 0.470 231 G N 0.289 109.003 108.800 -0.143 0.000 2.418 231 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 231 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 231 G C 1.733 176.395 174.900 -0.397 0.000 1.158 231 G CA 0.601 45.450 45.100 -0.417 0.000 0.771 231 G HN 0.333 nan 8.290 nan 0.000 0.545 232 L N -0.972 120.175 121.223 -0.126 0.000 2.046 232 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 232 L C 2.585 179.377 176.870 -0.130 0.000 1.077 232 L CA 1.374 56.162 54.840 -0.086 0.000 0.747 232 L CB -0.510 41.550 42.059 0.001 0.000 0.896 232 L HN 0.292 nan 8.230 nan 0.000 0.432 233 Y N 0.755 120.931 120.300 -0.207 0.000 2.145 233 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 233 Y C 2.786 178.502 175.900 -0.307 0.000 1.145 233 Y CA 1.543 59.521 58.100 -0.203 0.000 1.148 233 Y CB -0.199 38.172 38.460 -0.148 0.000 0.981 233 Y HN 0.153 nan 8.280 nan 0.000 0.507 234 Q N -0.296 119.157 119.800 -0.578 0.000 2.135 234 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 234 Q C 2.326 177.855 176.000 -0.785 0.000 0.981 234 Q CA 1.415 56.706 55.803 -0.855 0.000 0.856 234 Q CB -0.827 27.075 28.738 -1.394 0.000 0.902 234 Q HN 0.493 nan 8.270 nan 0.000 0.425 235 L N 0.783 121.613 121.223 -0.655 0.000 2.156 235 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 235 L C 2.373 179.106 176.870 -0.229 0.000 1.095 235 L CA 1.447 56.100 54.840 -0.311 0.000 0.770 235 L CB -0.424 41.566 42.059 -0.115 0.000 0.914 235 L HN 0.089 nan 8.230 nan 0.000 0.439 236 R N -1.264 119.068 120.500 -0.279 0.000 2.152 236 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 236 R C 1.879 178.028 176.300 -0.251 0.000 1.117 236 R CA 1.136 57.106 56.100 -0.217 0.000 0.981 236 R CB -0.079 30.098 30.300 -0.205 0.000 0.870 236 R HN 0.287 nan 8.270 nan 0.000 0.451 237 L N 0.569 121.561 121.223 -0.385 0.000 2.341 237 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 237 L C 1.499 178.247 176.870 -0.203 0.000 1.115 237 L CA 1.631 56.272 54.840 -0.331 0.000 0.820 237 L CB 0.057 41.839 42.059 -0.461 0.000 0.944 237 L HN 0.015 nan 8.230 nan 0.000 0.452 238 K N -1.820 118.463 120.400 -0.194 0.000 2.353 238 K HA 0.185 4.505 4.320 -0.000 0.000 0.195 238 K C -0.082 176.535 176.600 0.027 0.000 1.031 238 K CA 0.107 56.330 56.287 -0.108 0.000 1.079 238 K CB 0.479 32.814 32.500 -0.275 0.000 0.857 238 K HN 0.134 nan 8.250 nan 0.000 0.535 239 T N 0.965 115.525 114.554 0.009 0.000 2.797 239 T HA 0.135 4.485 4.350 -0.000 0.000 0.279 239 T C -0.024 174.685 174.700 0.015 0.000 0.991 239 T CA -0.691 61.461 62.100 0.086 0.000 0.979 239 T CB 1.800 70.742 68.868 0.123 0.000 0.943 239 T HN -0.083 nan 8.240 nan 0.000 0.444 240 D N 0.866 121.249 120.400 -0.029 0.000 2.183 240 D HA 0.014 4.654 4.640 -0.000 0.000 0.203 240 D C 0.244 176.403 176.300 -0.235 0.000 0.969 240 D CA 1.124 55.012 54.000 -0.187 0.000 0.842 240 D CB -0.028 40.569 40.800 -0.339 0.000 0.957 240 D HN 0.544 nan 8.370 nan 0.000 0.484 241 Y N 0.400 120.705 120.300 0.008 0.000 2.326 241 Y HA 0.253 4.803 4.550 -0.000 0.000 0.333 241 Y C -1.722 174.162 175.900 -0.027 0.000 1.240 241 Y CA -2.142 55.954 58.100 -0.007 0.000 1.365 241 Y CB -0.136 38.321 38.460 -0.005 0.000 1.289 241 Y HN -0.174 nan 8.280 nan 0.000 0.548 242 P HA 0.035 nan 4.420 nan 0.000 0.269 242 P C -0.827 176.465 177.300 -0.014 0.000 1.209 242 P CA 0.122 63.224 63.100 0.005 0.000 0.776 242 P CB 0.518 32.184 31.700 -0.056 0.000 0.876 243 I N 2.029 122.566 120.570 -0.056 0.000 2.336 243 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 243 I C 0.600 176.626 176.117 -0.151 0.000 0.991 243 I CA -0.235 61.021 61.300 -0.074 0.000 1.227 243 I CB 0.896 38.850 38.000 -0.077 0.000 1.366 243 I HN 0.356 nan 8.210 nan 0.000 0.466 244 S N 5.082 120.687 115.700 -0.159 0.000 2.532 244 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 244 S C -0.693 173.754 174.600 -0.255 0.000 1.083 244 S CA -0.657 57.401 58.200 -0.236 0.000 1.025 244 S CB 3.052 66.118 63.200 -0.223 0.000 1.056 244 S HN 0.550 nan 8.310 nan 0.000 0.494 245 E N 0.285 120.276 120.200 -0.349 0.000 2.366 245 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 245 E C -1.493 174.870 176.600 -0.395 0.000 0.923 245 E CA -0.574 55.629 56.400 -0.329 0.000 0.761 245 E CB 1.115 30.637 29.700 -0.296 0.000 1.231 245 E HN 0.780 nan 8.360 nan 0.000 0.443 246 H N 1.246 120.129 119.070 -0.312 0.000 2.707 246 H HA 0.289 4.845 4.556 -0.000 0.000 0.359 246 H C -0.355 174.686 175.328 -0.478 0.000 1.113 246 H CA -0.051 55.808 56.048 -0.315 0.000 1.422 246 H CB 1.135 30.627 29.762 -0.450 0.000 1.443 246 H HN 0.134 nan 8.280 nan 0.000 0.591 247 V N 4.828 124.703 119.914 -0.065 0.000 2.333 247 V HA -0.028 4.092 4.120 -0.000 0.000 0.274 247 V C 0.006 176.139 176.094 0.065 0.000 1.028 247 V CA -0.290 61.952 62.300 -0.097 0.000 0.851 247 V CB 0.311 32.204 31.823 0.117 0.000 1.000 247 V HN 0.870 nan 8.190 nan 0.000 0.456 248 W N 3.757 125.103 121.300 0.077 0.000 2.998 248 W HA 0.556 5.215 4.660 -0.000 0.000 0.336 248 W C 0.490 177.041 176.519 0.053 0.000 1.112 248 W CA -0.115 57.268 57.345 0.064 0.000 1.682 248 W CB -0.240 29.188 29.460 -0.054 0.000 1.065 248 W HN 0.545 nan 8.180 nan 0.000 0.570 249 S N -1.245 114.582 115.700 0.211 0.000 2.552 249 S HA 0.358 4.828 4.470 -0.000 0.000 0.272 249 S C -0.085 174.621 174.600 0.176 0.000 1.150 249 S CA -0.646 57.641 58.200 0.144 0.000 0.849 249 S CB 0.341 63.694 63.200 0.254 0.000 1.113 249 S HN -0.114 nan 8.310 nan 0.000 0.458 250 F N 1.535 121.529 119.950 0.074 0.000 2.171 250 F HA 0.145 4.672 4.527 -0.000 0.000 0.300 250 F C 2.487 178.292 175.800 0.007 0.000 1.090 250 F CA 1.260 59.275 58.000 0.026 0.000 1.293 250 F CB -0.928 38.087 39.000 0.025 0.000 1.013 250 F HN 0.703 nan 8.300 nan 0.000 0.486 251 K N 0.809 121.346 120.400 0.228 0.000 2.032 251 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 251 K C 2.144 178.781 176.600 0.062 0.000 1.048 251 K CA 1.575 57.941 56.287 0.131 0.000 0.927 251 K CB -0.675 31.913 32.500 0.146 0.000 0.712 251 K HN 0.291 nan 8.250 nan 0.000 0.441 252 Q N 0.355 120.221 119.800 0.110 0.000 2.084 252 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 252 Q C 2.194 178.114 176.000 -0.134 0.000 0.978 252 Q CA 1.890 57.721 55.803 0.047 0.000 0.844 252 Q CB -0.107 28.660 28.738 0.048 0.000 0.898 252 Q HN 0.624 nan 8.270 nan 0.000 0.426 253 Q N 0.088 119.872 119.800 -0.027 0.000 2.079 253 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 253 Q C 2.200 178.177 176.000 -0.039 0.000 0.974 253 Q CA 1.659 57.480 55.803 0.030 0.000 0.840 253 Q CB -0.092 28.697 28.738 0.086 0.000 0.898 253 Q HN 0.468 nan 8.270 nan 0.000 0.430 254 Q N -0.208 119.549 119.800 -0.072 0.000 2.061 254 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 254 Q C 1.727 177.615 176.000 -0.187 0.000 0.984 254 Q CA 1.613 57.350 55.803 -0.110 0.000 0.846 254 Q CB 0.048 28.742 28.738 -0.073 0.000 0.902 254 Q HN 0.382 nan 8.270 nan 0.000 0.421 255 E N 0.209 120.211 120.200 -0.330 0.000 2.110 255 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 255 E C 1.996 178.248 176.600 -0.580 0.000 0.988 255 E CA 1.220 57.280 56.400 -0.568 0.000 0.804 255 E CB -0.253 28.813 29.700 -1.057 0.000 0.745 255 E HN 0.539 nan 8.360 nan 0.000 0.458 256 M N -0.125 119.181 119.600 -0.490 0.000 2.254 256 M HA -0.054 4.425 4.480 -0.000 0.000 0.265 256 M C 2.327 178.632 176.300 0.008 0.000 1.066 256 M CA 0.979 56.155 55.300 -0.207 0.000 1.123 256 M CB -0.197 32.341 32.600 -0.102 0.000 1.388 256 M HN 0.046 nan 8.290 nan 0.000 0.425 257 I N 0.265 120.869 120.570 0.057 0.000 2.163 257 I HA -0.282 3.887 4.170 -0.000 0.000 0.240 257 I C 2.291 178.390 176.117 -0.030 0.000 1.081 257 I CA 1.356 62.694 61.300 0.063 0.000 1.353 257 I CB -0.401 37.563 38.000 -0.061 0.000 1.054 257 I HN 0.242 nan 8.210 nan 0.000 0.407 258 K N 0.934 121.279 120.400 -0.092 0.000 2.152 258 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 258 K C 1.747 178.271 176.600 -0.127 0.000 1.048 258 K CA 1.271 57.495 56.287 -0.105 0.000 0.933 258 K CB -0.121 32.309 32.500 -0.118 0.000 0.721 258 K HN 0.323 nan 8.250 nan 0.000 0.447 259 K N 0.506 120.816 120.400 -0.150 0.000 2.404 259 K HA -0.002 4.317 4.320 -0.000 0.000 0.194 259 K C -0.481 175.996 176.600 -0.204 0.000 1.023 259 K CA 0.064 56.221 56.287 -0.217 0.000 1.094 259 K CB 0.437 32.825 32.500 -0.187 0.000 0.841 259 K HN 0.062 nan 8.250 nan 0.000 0.523 260 D N 0.342 120.708 120.400 -0.058 0.000 2.708 260 D HA -0.210 4.430 4.640 -0.000 0.000 0.236 260 D C 0.721 177.114 176.300 0.155 0.000 1.146 260 D CA 0.747 54.779 54.000 0.054 0.000 0.662 260 D CB -0.778 40.063 40.800 0.069 0.000 1.059 260 D HN 0.411 nan 8.370 nan 0.000 0.428 261 A N -0.221 122.650 122.820 0.086 0.000 1.969 261 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 261 A C 1.393 178.979 177.584 0.003 0.000 1.169 261 A CA 1.339 53.443 52.037 0.112 0.000 0.635 261 A CB -0.006 19.039 19.000 0.075 0.000 0.810 261 A HN 0.620 nan 8.150 nan 0.000 0.445 262 I N -6.643 113.866 120.570 -0.103 0.000 3.239 262 I HA 0.525 4.695 4.170 -0.000 0.000 0.314 262 I C -0.565 175.460 176.117 -0.153 0.000 1.126 262 I CA -0.863 60.310 61.300 -0.212 0.000 0.973 262 I CB 1.490 39.217 38.000 -0.456 0.000 1.252 262 I HN -0.151 nan 8.210 nan 0.000 0.463 263 D N 1.426 121.734 120.400 -0.154 0.000 2.463 263 D HA 0.366 5.006 4.640 -0.000 0.000 0.237 263 D C 0.295 176.570 176.300 -0.041 0.000 1.013 263 D CA 1.123 55.089 54.000 -0.057 0.000 0.910 263 D CB 1.343 42.111 40.800 -0.053 0.000 1.080 263 D HN 0.368 nan 8.370 nan 0.000 0.498 264 I N 0.868 121.340 120.570 -0.163 0.000 2.466 264 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 264 I C -0.975 175.020 176.117 -0.203 0.000 1.026 264 I CA -0.732 60.502 61.300 -0.109 0.000 1.078 264 I CB 2.029 39.900 38.000 -0.216 0.000 1.249 264 I HN -0.310 nan 8.210 nan 0.000 0.429 265 F N 4.320 124.220 119.950 -0.083 0.000 2.391 265 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 265 F C 0.734 176.486 175.800 -0.081 0.000 1.122 265 F CA -0.401 57.546 58.000 -0.089 0.000 1.120 265 F CB 0.724 39.687 39.000 -0.061 0.000 1.142 265 F HN 0.458 nan 8.300 nan 0.000 0.483 266 N N 5.063 123.738 118.700 -0.042 0.000 2.406 266 N HA 0.406 5.145 4.740 -0.000 0.000 0.251 266 N C -1.051 174.516 175.510 0.095 0.000 1.069 266 N CA -0.179 52.837 53.050 -0.056 0.000 0.947 266 N CB 0.455 38.729 38.487 -0.354 0.000 1.111 266 N HN 0.497 nan 8.380 nan 0.000 0.497 267 I N 1.969 122.631 120.570 0.153 0.000 2.433 267 I HA 0.302 4.471 4.170 -0.000 0.000 0.292 267 I C -0.305 175.943 176.117 0.218 0.000 1.001 267 I CA -0.667 60.752 61.300 0.198 0.000 1.119 267 I CB 1.880 39.966 38.000 0.143 0.000 1.289 267 I HN 0.393 nan 8.210 nan 0.000 0.438 268 S N 6.122 121.990 115.700 0.279 0.000 2.575 268 S HA 0.441 4.911 4.470 -0.000 0.000 0.278 268 S C -2.117 172.555 174.600 0.121 0.000 1.139 268 S CA -1.289 57.033 58.200 0.204 0.000 0.954 268 S CB 1.920 65.288 63.200 0.279 0.000 1.054 268 S HN 0.270 nan 8.310 nan 0.000 0.483 269 P HA -0.159 nan 4.420 nan 0.000 0.217 269 P C 1.559 178.845 177.300 -0.023 0.000 1.158 269 P CA 0.969 64.070 63.100 0.002 0.000 0.887 269 P CB 0.091 31.771 31.700 -0.033 0.000 0.792 270 V N -1.548 118.271 119.914 -0.158 0.000 2.392 270 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 270 V C 1.745 177.811 176.094 -0.047 0.000 1.059 270 V CA 1.904 64.060 62.300 -0.240 0.000 1.051 270 V CB -1.072 30.397 31.823 -0.589 0.000 0.658 270 V HN -0.054 nan 8.190 nan 0.000 0.455 271 F N -1.105 118.989 119.950 0.241 0.000 2.743 271 F HA 0.259 4.786 4.527 -0.000 0.000 0.297 271 F C 1.579 177.509 175.800 0.217 0.000 1.131 271 F CA 0.508 58.691 58.000 0.305 0.000 1.426 271 F CB -0.134 39.089 39.000 0.371 0.000 1.116 271 F HN 0.191 nan 8.300 nan 0.000 0.583 272 I N -1.012 119.727 120.570 0.281 0.000 4.154 272 I HA 0.403 4.572 4.170 -0.000 0.000 0.334 272 I C 1.422 177.563 176.117 0.039 0.000 1.371 272 I CA 0.387 61.776 61.300 0.148 0.000 1.110 272 I CB 0.022 38.117 38.000 0.159 0.000 1.085 272 I HN 0.128 nan 8.210 nan 0.000 0.398 273 G N 0.172 109.012 108.800 0.067 0.000 2.148 273 G HA2 0.204 4.164 3.960 -0.000 0.000 0.203 273 G HA3 0.204 4.164 3.960 -0.000 0.000 0.203 273 G C 0.726 175.644 174.900 0.030 0.000 0.993 273 G CA -0.239 44.880 45.100 0.030 0.000 0.661 273 G HN 1.307 nan 8.290 nan 0.000 0.518 274 G N -1.730 107.086 108.800 0.027 0.000 2.343 274 G HA2 0.219 4.178 3.960 -0.000 0.000 0.465 274 G HA3 0.219 4.178 3.960 -0.000 0.000 0.465 274 G C 0.628 175.520 174.900 -0.014 0.000 1.282 274 G CA -0.101 45.005 45.100 0.010 0.000 0.996 274 G HN 0.914 nan 8.290 nan 0.000 0.521 275 L N -0.027 121.142 121.223 -0.089 0.000 2.056 275 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 275 L C 3.265 180.083 176.870 -0.087 0.000 1.078 275 L CA 2.177 56.897 54.840 -0.200 0.000 0.749 275 L CB -0.742 40.931 42.059 -0.643 0.000 0.901 275 L HN 0.747 nan 8.230 nan 0.000 0.433 276 T N -0.886 113.709 114.554 0.068 0.000 2.684 276 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 276 T C 2.127 176.875 174.700 0.079 0.000 1.036 276 T CA 1.845 64.017 62.100 0.120 0.000 1.148 276 T CB -0.114 68.860 68.868 0.176 0.000 0.863 276 T HN 0.261 nan 8.240 nan 0.000 0.436 277 S N 1.139 116.909 115.700 0.118 0.000 2.383 277 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 277 S C 2.538 177.252 174.600 0.190 0.000 1.026 277 S CA 0.790 59.126 58.200 0.225 0.000 0.981 277 S CB -0.431 62.838 63.200 0.114 0.000 0.818 277 S HN 0.568 nan 8.310 nan 0.000 0.472 278 A N 1.786 124.648 122.820 0.070 0.000 1.930 278 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 278 A C 2.042 179.574 177.584 -0.086 0.000 1.175 278 A CA 1.303 53.360 52.037 0.033 0.000 0.627 278 A CB -0.346 18.660 19.000 0.009 0.000 0.815 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 K N -0.102 120.182 120.400 -0.193 0.000 2.057 279 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 279 K C 2.066 178.237 176.600 -0.715 0.000 1.050 279 K CA 1.602 57.568 56.287 -0.535 0.000 0.935 279 K CB -0.163 32.034 32.500 -0.506 0.000 0.715 279 K HN 0.413 nan 8.250 nan 0.000 0.439 280 K N 0.494 120.693 120.400 -0.335 0.000 2.032 280 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 280 K C 2.217 178.665 176.600 -0.254 0.000 1.048 280 K CA 1.417 57.547 56.287 -0.262 0.000 0.927 280 K CB -0.184 32.216 32.500 -0.166 0.000 0.712 280 K HN 0.130 nan 8.250 nan 0.000 0.441 281 A N 1.437 124.187 122.820 -0.118 0.000 1.902 281 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 281 A C 2.366 179.882 177.584 -0.114 0.000 1.181 281 A CA 1.843 53.841 52.037 -0.065 0.000 0.623 281 A CB -0.680 18.399 19.000 0.131 0.000 0.818 281 A HN 0.345 nan 8.150 nan 0.000 0.443 282 A N -1.275 121.471 122.820 -0.123 0.000 1.898 282 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 282 A C 2.070 179.687 177.584 0.055 0.000 1.181 282 A CA 1.514 53.517 52.037 -0.058 0.000 0.620 282 A CB -0.709 18.252 19.000 -0.065 0.000 0.819 282 A HN 0.550 nan 8.150 nan 0.000 0.442 283 Y N -0.286 119.963 120.300 -0.086 0.000 2.314 283 Y HA 0.056 4.606 4.550 -0.000 0.000 0.293 283 Y C 2.880 178.693 175.900 -0.144 0.000 1.129 283 Y CA 0.018 58.059 58.100 -0.098 0.000 1.201 283 Y CB -1.258 37.151 38.460 -0.085 0.000 0.999 283 Y HN 0.338 nan 8.280 nan 0.000 0.541 284 A N 0.147 122.939 122.820 -0.047 0.000 1.930 284 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 284 A C 2.534 179.983 177.584 -0.224 0.000 1.175 284 A CA 1.697 53.639 52.037 -0.159 0.000 0.627 284 A CB -0.997 17.854 19.000 -0.248 0.000 0.815 284 A HN 0.342 nan 8.150 nan 0.000 0.443 285 A N -0.272 122.383 122.820 -0.273 0.000 1.902 285 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 285 A C 2.040 179.515 177.584 -0.182 0.000 1.181 285 A CA 1.771 53.578 52.037 -0.384 0.000 0.623 285 A CB -0.538 18.244 19.000 -0.363 0.000 0.818 285 A HN 0.668 nan 8.150 nan 0.000 0.443 286 E N -0.144 120.010 120.200 -0.077 0.000 2.077 286 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 286 E C 1.801 178.365 176.600 -0.060 0.000 0.989 286 E CA 1.448 57.825 56.400 -0.038 0.000 0.800 286 E CB -0.126 29.575 29.700 0.002 0.000 0.746 286 E HN 0.305 nan 8.360 nan 0.000 0.452 287 V N 0.982 120.852 119.914 -0.073 0.000 2.490 287 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 287 V C 2.092 178.138 176.094 -0.080 0.000 1.061 287 V CA 1.692 63.947 62.300 -0.076 0.000 1.064 287 V CB -0.383 31.393 31.823 -0.080 0.000 0.670 287 V HN 0.408 nan 8.190 nan 0.000 0.461 288 A N -1.402 121.354 122.820 -0.106 0.000 2.337 288 A HA 0.252 4.571 4.320 -0.000 0.000 0.227 288 A C 1.283 178.833 177.584 -0.057 0.000 1.259 288 A CA 0.679 52.660 52.037 -0.095 0.000 0.870 288 A CB -0.222 18.691 19.000 -0.146 0.000 0.927 288 A HN 0.496 nan 8.150 nan 0.000 0.497 289 S N -0.213 115.459 115.700 -0.047 0.000 3.641 289 S HA -0.115 4.355 4.470 -0.000 0.000 0.346 289 S C 0.036 174.643 174.600 0.012 0.000 1.074 289 S CA 1.066 59.257 58.200 -0.015 0.000 1.026 289 S CB -1.017 62.178 63.200 -0.007 0.000 0.908 289 S HN 0.658 nan 8.310 nan 0.000 0.479 290 K N 1.544 121.944 120.400 0.000 0.000 2.156 290 K HA 0.448 4.768 4.320 -0.000 0.000 0.254 290 K C -0.023 176.637 176.600 0.100 0.000 0.950 290 K CA -0.794 55.539 56.287 0.078 0.000 0.849 290 K CB 0.711 33.264 32.500 0.088 0.000 1.100 290 K HN 0.086 nan 8.250 nan 0.000 0.434 291 D N 0.763 121.262 120.400 0.165 0.000 2.339 291 D HA 0.273 4.912 4.640 -0.000 0.000 0.245 291 D C -0.234 176.179 176.300 0.189 0.000 1.115 291 D CA -0.199 53.904 54.000 0.171 0.000 0.917 291 D CB 1.263 42.190 40.800 0.212 0.000 1.192 291 D HN -0.031 nan 8.370 nan 0.000 0.428 292 V N 0.900 120.911 119.914 0.162 0.000 2.962 292 V HA 0.539 4.659 4.120 -0.000 0.000 0.313 292 V C -0.241 175.929 176.094 0.127 0.000 1.099 292 V CA -0.845 61.543 62.300 0.146 0.000 0.971 292 V CB 2.270 34.161 31.823 0.113 0.000 1.028 292 V HN 0.432 nan 8.190 nan 0.000 0.430 293 V N 1.707 121.677 119.914 0.093 0.000 2.841 293 V HA 0.696 4.815 4.120 -0.000 0.000 0.310 293 V C -0.908 175.235 176.094 0.082 0.000 1.090 293 V CA -1.030 61.317 62.300 0.078 0.000 0.930 293 V CB 1.817 33.657 31.823 0.027 0.000 1.014 293 V HN 0.675 nan 8.190 nan 0.000 0.425 294 L N 4.563 125.838 121.223 0.088 0.000 2.325 294 L HA 0.773 5.112 4.340 -0.000 0.000 0.284 294 L C 0.826 177.772 176.870 0.127 0.000 1.089 294 L CA 0.993 55.895 54.840 0.103 0.000 0.836 294 L CB 0.292 42.403 42.059 0.087 0.000 1.184 294 L HN 1.082 nan 8.230 nan 0.000 0.444 295 G N 2.777 111.688 108.800 0.185 0.000 2.525 295 G HA2 0.553 4.513 3.960 -0.000 0.000 0.287 295 G HA3 0.553 4.513 3.960 -0.000 0.000 0.287 295 G C -0.749 174.328 174.900 0.295 0.000 1.350 295 G CA -0.021 45.248 45.100 0.282 0.000 1.039 295 G HN 0.652 nan 8.290 nan 0.000 0.513 296 T N -3.297 111.503 114.554 0.410 0.000 2.830 296 T HA 0.442 4.791 4.350 -0.000 0.000 0.322 296 T C 0.102 175.020 174.700 0.364 0.000 1.501 296 T CA 0.343 62.605 62.100 0.269 0.000 1.036 296 T CB 1.635 70.608 68.868 0.176 0.000 1.379 296 T HN 0.544 nan 8.240 nan 0.000 0.493 297 T N 1.609 116.220 114.554 0.096 0.000 3.044 297 T HA 0.233 4.583 4.350 -0.000 0.000 0.260 297 T C -0.691 174.077 174.700 0.113 0.000 1.019 297 T CA 0.264 62.452 62.100 0.147 0.000 0.921 297 T CB -0.281 68.428 68.868 -0.266 0.000 1.053 297 T HN 0.658 nan 8.240 nan 0.000 0.533 298 Q N 2.448 122.305 119.800 0.095 0.000 2.306 298 Q HA -0.081 4.259 4.340 -0.000 0.000 0.322 298 Q C -0.541 175.609 176.000 0.251 0.000 1.249 298 Q CA 0.492 56.358 55.803 0.106 0.000 0.769 298 Q CB -1.261 27.471 28.738 -0.010 0.000 0.970 298 Q HN 0.779 nan 8.270 nan 0.000 0.324 299 E N 1.424 121.726 120.200 0.169 0.000 2.254 299 E HA 0.664 5.014 4.350 -0.000 0.000 0.258 299 E C 0.652 177.279 176.600 0.045 0.000 1.033 299 E CA -0.832 55.621 56.400 0.090 0.000 0.893 299 E CB 1.182 30.868 29.700 -0.022 0.000 1.204 299 E HN 0.383 nan 8.360 nan 0.000 0.425 300 L N 0.121 121.206 121.223 -0.229 0.000 2.600 300 L HA 0.121 4.461 4.340 -0.000 0.000 0.221 300 L C 1.806 178.631 176.870 -0.074 0.000 1.197 300 L CA -0.431 54.258 54.840 -0.251 0.000 0.838 300 L CB 0.090 41.863 42.059 -0.476 0.000 1.474 300 L HN 0.512 nan 8.230 nan 0.000 0.514 301 S N -0.530 115.142 115.700 -0.048 0.000 2.399 301 S HA -0.134 4.335 4.470 -0.000 0.000 0.231 301 S C 1.741 176.339 174.600 -0.004 0.000 1.022 301 S CA 0.808 59.010 58.200 0.004 0.000 0.983 301 S CB -0.100 63.109 63.200 0.016 0.000 0.803 301 S HN 0.424 nan 8.310 nan 0.000 0.480 302 V N 1.448 121.345 119.914 -0.029 0.000 2.307 302 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 302 V C 2.632 178.724 176.094 -0.003 0.000 1.045 302 V CA 1.992 64.287 62.300 -0.008 0.000 1.024 302 V CB -1.415 30.396 31.823 -0.020 0.000 0.651 302 V HN 0.575 nan 8.190 nan 0.000 0.449 303 G N -0.712 108.070 108.800 -0.030 0.000 2.422 303 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 303 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 303 G C 1.676 176.575 174.900 -0.002 0.000 1.140 303 G CA 1.440 46.524 45.100 -0.027 0.000 0.775 303 G HN 0.479 nan 8.290 nan 0.000 0.545 304 T N 1.504 116.066 114.554 0.013 0.000 2.857 304 T HA 0.108 4.458 4.350 -0.000 0.000 0.266 304 T C 2.822 177.528 174.700 0.010 0.000 1.048 304 T CA 1.229 63.349 62.100 0.033 0.000 1.139 304 T CB -0.254 68.659 68.868 0.075 0.000 0.874 304 T HN 0.348 nan 8.240 nan 0.000 0.455 305 A N 1.646 124.474 122.820 0.014 0.000 1.902 305 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 305 A C 2.659 180.304 177.584 0.102 0.000 1.181 305 A CA 1.834 53.878 52.037 0.013 0.000 0.623 305 A CB -1.176 17.864 19.000 0.067 0.000 0.818 305 A HN 0.493 nan 8.150 nan 0.000 0.443 306 A N 0.746 123.636 122.820 0.117 0.000 1.873 306 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 306 A C 2.336 179.973 177.584 0.089 0.000 1.193 306 A CA 2.418 54.530 52.037 0.125 0.000 0.629 306 A CB -0.751 18.269 19.000 0.033 0.000 0.826 306 A HN 0.827 nan 8.150 nan 0.000 0.447 307 M N -1.559 118.064 119.600 0.038 0.000 2.319 307 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 307 M C 2.066 178.381 176.300 0.025 0.000 1.068 307 M CA 1.578 56.895 55.300 0.028 0.000 1.118 307 M CB -0.607 32.009 32.600 0.026 0.000 1.395 307 M HN 0.256 nan 8.290 nan 0.000 0.435 308 A N 0.776 123.589 122.820 -0.012 0.000 1.898 308 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 308 A C 1.700 179.236 177.584 -0.081 0.000 1.181 308 A CA 1.828 53.818 52.037 -0.078 0.000 0.620 308 A CB -1.244 17.655 19.000 -0.167 0.000 0.819 308 A HN 0.695 nan 8.150 nan 0.000 0.442 309 H N -0.821 118.258 119.070 0.015 0.000 2.353 309 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 309 H C 2.029 177.373 175.328 0.026 0.000 1.090 309 H CA 1.561 57.626 56.048 0.028 0.000 1.327 309 H CB -0.078 29.707 29.762 0.039 0.000 1.383 309 H HN 0.368 nan 8.280 nan 0.000 0.508 310 L N -0.010 121.292 121.223 0.133 0.000 1.994 310 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 310 L C 2.524 179.432 176.870 0.064 0.000 1.071 310 L CA 1.587 56.470 54.840 0.071 0.000 0.745 310 L CB -0.777 41.294 42.059 0.021 0.000 0.892 310 L HN 0.467 nan 8.230 nan 0.000 0.431 311 G N -0.904 107.926 108.800 0.050 0.000 2.442 311 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 311 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 311 G C 1.428 176.354 174.900 0.043 0.000 1.141 311 G CA 0.993 46.121 45.100 0.046 0.000 0.763 311 G HN 0.541 nan 8.290 nan 0.000 0.554 312 C N 1.276 120.597 119.300 0.034 0.000 2.539 312 C HA 0.208 4.667 4.460 -0.000 0.000 0.271 312 C C 2.980 178.000 174.990 0.050 0.000 1.412 312 C CA 0.824 59.858 59.018 0.027 0.000 1.729 312 C CB -0.893 26.850 27.740 0.004 0.000 1.739 312 C HN 0.582 nan 8.230 nan 0.000 0.570 313 S N -0.784 114.959 115.700 0.072 0.000 2.511 313 S HA 0.277 4.747 4.470 -0.000 0.000 0.214 313 S C 0.275 174.928 174.600 0.089 0.000 0.997 313 S CA -0.029 58.222 58.200 0.085 0.000 0.908 313 S CB -0.186 63.079 63.200 0.109 0.000 0.803 313 S HN 0.528 nan 8.310 nan 0.000 0.504 314 L N 2.570 123.845 121.223 0.086 0.000 2.350 314 L HA 0.376 4.715 4.340 -0.000 0.000 0.275 314 L C 1.640 178.547 176.870 0.063 0.000 1.099 314 L CA -0.182 54.715 54.840 0.095 0.000 0.808 314 L CB 1.306 43.423 42.059 0.098 0.000 1.149 314 L HN 0.329 nan 8.230 nan 0.000 0.442 315 T N -3.027 111.559 114.554 0.053 0.000 3.065 315 T HA -0.017 4.333 4.350 -0.000 0.000 0.252 315 T C 0.905 175.625 174.700 0.032 0.000 1.099 315 T CA 0.059 62.177 62.100 0.030 0.000 1.063 315 T CB -0.231 68.642 68.868 0.010 0.000 0.948 315 T HN 0.666 nan 8.240 nan 0.000 0.506 316 N N 1.235 119.965 118.700 0.050 0.000 2.321 316 N HA 0.212 4.952 4.740 -0.000 0.000 0.242 316 N C -0.425 175.132 175.510 0.079 0.000 1.141 316 N CA -0.539 52.545 53.050 0.057 0.000 0.864 316 N CB -0.283 38.237 38.487 0.055 0.000 1.100 316 N HN 0.445 nan 8.380 nan 0.000 0.510 317 I N 0.968 121.580 120.570 0.070 0.000 2.337 317 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 317 I C -0.069 176.078 176.117 0.050 0.000 1.041 317 I CA -0.385 60.966 61.300 0.086 0.000 1.199 317 I CB 0.620 38.665 38.000 0.074 0.000 1.370 317 I HN 0.025 nan 8.210 nan 0.000 0.470 318 N N 4.848 123.572 118.700 0.039 0.000 2.291 318 N HA 0.218 4.957 4.740 -0.000 0.000 0.244 318 N C -0.511 174.774 175.510 -0.374 0.000 1.216 318 N CA -0.226 52.743 53.050 -0.135 0.000 0.879 318 N CB 0.622 39.002 38.487 -0.178 0.000 1.167 318 N HN 0.580 nan 8.380 nan 0.000 0.515 319 H N -1.113 117.966 119.070 0.014 0.000 2.949 319 H HA 0.354 4.910 4.556 -0.000 0.000 0.356 319 H C -0.262 175.062 175.328 -0.007 0.000 1.212 319 H CA -0.425 55.624 56.048 0.003 0.000 1.136 319 H CB 0.928 30.691 29.762 0.001 0.000 1.869 319 H HN -0.229 nan 8.280 nan 0.000 0.556 320 T N 1.242 115.863 114.554 0.112 0.000 2.901 320 T HA 0.265 4.615 4.350 -0.000 0.000 0.301 320 T C 0.243 174.968 174.700 0.041 0.000 1.012 320 T CA -0.211 61.907 62.100 0.030 0.000 1.135 320 T CB 0.442 69.304 68.868 -0.009 0.000 0.936 320 T HN 0.424 nan 8.240 nan 0.000 0.539 321 S N 1.092 116.811 115.700 0.032 0.000 2.719 321 S HA 0.322 4.792 4.470 -0.000 0.000 0.285 321 S C 0.572 175.200 174.600 0.047 0.000 1.137 321 S CA -0.902 57.328 58.200 0.050 0.000 1.012 321 S CB 0.809 64.048 63.200 0.065 0.000 1.134 321 S HN 0.724 nan 8.310 nan 0.000 0.544 322 D N 0.197 120.640 120.400 0.071 0.000 2.454 322 D HA 0.146 4.786 4.640 -0.000 0.000 0.214 322 D C -2.302 174.046 176.300 0.080 0.000 1.088 322 D CA 0.030 54.070 54.000 0.066 0.000 0.855 322 D CB -0.852 40.004 40.800 0.094 0.000 1.025 322 D HN 0.311 nan 8.370 nan 0.000 0.502 323 P HA 0.021 nan 4.420 nan 0.000 0.263 323 P C 0.204 177.631 177.300 0.213 0.000 1.247 323 P CA 0.632 63.820 63.100 0.147 0.000 0.876 323 P CB 0.049 31.839 31.700 0.149 0.000 0.928 324 T N -0.839 113.748 114.554 0.054 0.000 3.442 324 T HA 0.278 4.628 4.350 -0.000 0.000 0.295 324 T C 1.623 176.239 174.700 -0.139 0.000 1.007 324 T CA 0.015 62.038 62.100 -0.129 0.000 0.962 324 T CB -0.083 68.542 68.868 -0.406 0.000 1.187 324 T HN 0.241 nan 8.240 nan 0.000 0.490 325 G N 3.143 111.966 108.800 0.039 0.000 2.553 325 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 325 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 325 G C -0.697 174.279 174.900 0.127 0.000 1.195 325 G CA 0.908 46.047 45.100 0.066 0.000 0.779 325 G HN 0.461 nan 8.290 nan 0.000 0.577 326 P HA -0.035 nan 4.420 nan 0.000 0.222 326 P C 1.645 179.040 177.300 0.159 0.000 1.142 326 P CA 0.944 64.194 63.100 0.249 0.000 0.788 326 P CB 0.121 32.017 31.700 0.326 0.000 0.767 327 E N -1.401 118.798 120.200 -0.002 0.000 2.299 327 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 327 E C 1.540 178.172 176.600 0.054 0.000 0.998 327 E CA 0.736 57.121 56.400 -0.025 0.000 0.851 327 E CB -0.236 29.307 29.700 -0.262 0.000 0.795 327 E HN 0.277 nan 8.360 nan 0.000 0.492 328 L N -0.543 120.618 121.223 -0.104 0.000 2.298 328 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 328 L C 0.502 177.225 176.870 -0.245 0.000 1.084 328 L CA 0.628 55.358 54.840 -0.184 0.000 0.816 328 L CB -0.389 41.379 42.059 -0.485 0.000 0.967 328 L HN -0.008 nan 8.230 nan 0.000 0.460 329 Y N -0.852 119.406 120.300 -0.070 0.000 2.304 329 Y HA 0.182 4.731 4.550 -0.000 0.000 0.327 329 Y C 1.435 177.096 175.900 -0.398 0.000 1.209 329 Y CA -0.422 57.557 58.100 -0.202 0.000 1.299 329 Y CB 0.629 38.999 38.460 -0.150 0.000 1.249 329 Y HN -0.143 nan 8.280 nan 0.000 0.519 330 V N -0.478 119.236 119.914 -0.333 0.000 3.306 330 V HA 0.391 4.510 4.120 -0.000 0.000 0.264 330 V C 0.662 176.719 176.094 -0.061 0.000 1.149 330 V CA 1.287 63.374 62.300 -0.354 0.000 1.143 330 V CB -0.777 30.919 31.823 -0.211 0.000 0.767 330 V HN 0.793 nan 8.190 nan 0.000 0.476 331 G N -1.424 107.307 108.800 -0.115 0.000 2.721 331 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 331 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 331 G C -2.204 172.545 174.900 -0.251 0.000 1.383 331 G CA 0.039 45.053 45.100 -0.143 0.000 0.788 331 G HN 0.179 nan 8.290 nan 0.000 0.500 332 D N -2.334 117.951 120.400 -0.191 0.000 2.768 332 D HA 0.394 5.033 4.640 -0.000 0.000 0.327 332 D C 0.199 176.475 176.300 -0.040 0.000 1.302 332 D CA 0.183 54.079 54.000 -0.174 0.000 0.897 332 D CB 1.794 42.558 40.800 -0.060 0.000 1.420 332 D HN 0.875 nan 8.370 nan 0.000 0.494 333 V N -0.660 119.231 119.914 -0.040 0.000 3.070 333 V HA 0.419 4.538 4.120 -0.000 0.000 0.345 333 V C 0.213 176.316 176.094 0.015 0.000 1.403 333 V CA -0.163 62.152 62.300 0.026 0.000 1.155 333 V CB 0.117 31.937 31.823 -0.005 0.000 1.140 333 V HN 0.355 nan 8.190 nan 0.000 0.505 334 V N -2.847 117.077 119.914 0.016 0.000 3.019 334 V HA 0.607 4.726 4.120 -0.000 0.000 0.317 334 V C 1.127 177.238 176.094 0.028 0.000 1.094 334 V CA -0.671 61.639 62.300 0.017 0.000 1.000 334 V CB 1.989 33.820 31.823 0.012 0.000 1.060 334 V HN 0.115 nan 8.190 nan 0.000 0.443 335 K N 0.836 121.250 120.400 0.024 0.000 2.155 335 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 335 K C -0.175 176.442 176.600 0.027 0.000 1.052 335 K CA 1.504 57.806 56.287 0.024 0.000 0.948 335 K CB -0.063 32.448 32.500 0.019 0.000 0.728 335 K HN 0.839 nan 8.250 nan 0.000 0.448 336 N N 0.349 119.065 118.700 0.027 0.000 2.500 336 N HA 0.179 4.919 4.740 -0.000 0.000 0.291 336 N C -1.388 174.140 175.510 0.030 0.000 1.092 336 N CA -0.551 52.516 53.050 0.027 0.000 0.890 336 N CB 1.782 40.281 38.487 0.019 0.000 1.466 336 N HN -0.078 nan 8.380 nan 0.000 0.507 337 R N 0.159 120.685 120.500 0.043 0.000 2.707 337 R HA 0.387 4.727 4.340 -0.000 0.000 0.270 337 R C 0.422 176.747 176.300 0.041 0.000 1.083 337 R CA -0.888 55.245 56.100 0.055 0.000 1.182 337 R CB 0.371 30.726 30.300 0.092 0.000 1.084 337 R HN 0.369 nan 8.270 nan 0.000 0.528 338 V N -1.297 118.637 119.914 0.033 0.000 3.287 338 V HA 0.169 4.289 4.120 -0.000 0.000 0.306 338 V C 0.471 176.539 176.094 -0.043 0.000 1.103 338 V CA -0.535 61.745 62.300 -0.034 0.000 1.159 338 V CB 0.836 32.605 31.823 -0.091 0.000 1.036 338 V HN 0.921 nan 8.190 nan 0.000 0.487 339 T N 0.683 115.168 114.554 -0.115 0.000 2.824 339 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 339 T C -1.069 173.545 174.700 -0.143 0.000 0.995 339 T CA -0.404 61.646 62.100 -0.084 0.000 1.009 339 T CB 1.032 69.811 68.868 -0.147 0.000 0.955 339 T HN 0.623 nan 8.240 nan 0.000 0.452 340 Y N 0.994 121.365 120.300 0.118 0.000 2.350 340 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 340 Y C 0.260 176.181 175.900 0.034 0.000 0.961 340 Y CA -0.890 57.297 58.100 0.145 0.000 1.100 340 Y CB 2.306 40.876 38.460 0.183 0.000 1.179 340 Y HN 0.745 nan 8.280 nan 0.000 0.454 341 K N 2.497 123.044 120.400 0.244 0.000 2.553 341 K HA 0.286 4.606 4.320 -0.000 0.000 0.250 341 K C -1.287 175.402 176.600 0.148 0.000 0.953 341 K CA -0.504 55.855 56.287 0.121 0.000 0.800 341 K CB 1.093 33.647 32.500 0.090 0.000 1.243 341 K HN 0.671 nan 8.250 nan 0.000 0.435 342 D N 3.076 123.461 120.400 -0.025 0.000 2.751 342 D HA -0.185 4.454 4.640 -0.000 0.000 0.233 342 D C 0.572 176.845 176.300 -0.044 0.000 1.149 342 D CA 2.031 56.033 54.000 0.003 0.000 0.682 342 D CB -1.193 39.701 40.800 0.158 0.000 1.068 342 D HN 1.098 nan 8.370 nan 0.000 0.429 343 G N -1.358 107.249 108.800 -0.322 0.000 2.143 343 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.248 343 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.248 343 G C -0.078 174.693 174.900 -0.215 0.000 0.991 343 G CA 0.424 45.326 45.100 -0.330 0.000 0.689 343 G HN 0.476 nan 8.290 nan 0.000 0.522 344 Y N -1.409 118.899 120.300 0.012 0.000 2.429 344 Y HA 0.659 5.209 4.550 -0.000 0.000 0.342 344 Y C 0.209 176.149 175.900 0.066 0.000 1.004 344 Y CA -1.261 56.838 58.100 -0.001 0.000 1.075 344 Y CB 1.874 40.233 38.460 -0.168 0.000 1.214 344 Y HN 0.206 nan 8.280 nan 0.000 0.455 345 L N 3.953 125.253 121.223 0.127 0.000 2.264 345 L HA 0.464 4.803 4.340 -0.000 0.000 0.289 345 L C -1.619 175.190 176.870 -0.102 0.000 1.044 345 L CA -0.718 54.065 54.840 -0.094 0.000 0.807 345 L CB -0.072 41.926 42.059 -0.101 0.000 1.192 345 L HN 0.489 nan 8.230 nan 0.000 0.425 346 Y N 3.949 124.141 120.300 -0.179 0.000 2.308 346 Y HA 0.599 5.148 4.550 -0.000 0.000 0.329 346 Y C 0.900 176.698 175.900 -0.170 0.000 1.111 346 Y CA -0.261 57.760 58.100 -0.132 0.000 1.179 346 Y CB 1.365 39.755 38.460 -0.116 0.000 1.201 346 Y HN 0.824 nan 8.280 nan 0.000 0.483 347 A N 5.985 128.772 122.820 -0.055 0.000 2.425 347 A HA 0.364 4.684 4.320 -0.000 0.000 0.249 347 A C -2.385 175.122 177.584 -0.129 0.000 1.084 347 A CA -1.401 50.524 52.037 -0.186 0.000 0.781 347 A CB -0.307 18.596 19.000 -0.162 0.000 1.019 347 A HN 0.503 nan 8.150 nan 0.000 0.490 348 P HA 0.001 nan 4.420 nan 0.000 0.269 348 P C -0.253 177.075 177.300 0.047 0.000 1.217 348 P CA -0.198 62.871 63.100 -0.050 0.000 0.783 348 P CB 0.386 32.090 31.700 0.007 0.000 0.898 349 D N 1.600 122.034 120.400 0.055 0.000 2.662 349 D HA -0.141 4.499 4.640 -0.000 0.000 0.237 349 D C 1.217 177.576 176.300 0.098 0.000 1.154 349 D CA 0.567 54.604 54.000 0.063 0.000 0.861 349 D CB 0.285 41.111 40.800 0.043 0.000 1.146 349 D HN 0.265 nan 8.370 nan 0.000 0.518 350 R N 2.283 122.839 120.500 0.094 0.000 2.241 350 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 350 R C 1.579 177.926 176.300 0.078 0.000 1.101 350 R CA 0.896 57.060 56.100 0.107 0.000 0.995 350 R CB 0.198 30.551 30.300 0.089 0.000 0.870 350 R HN 0.270 nan 8.270 nan 0.000 0.463 351 S N -0.505 115.230 115.700 0.059 0.000 2.496 351 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 351 S C 0.246 174.869 174.600 0.039 0.000 0.996 351 S CA 0.086 58.311 58.200 0.042 0.000 0.927 351 S CB 0.570 63.788 63.200 0.030 0.000 0.774 351 S HN -0.001 nan 8.310 nan 0.000 0.524 352 V N 4.696 124.640 119.914 0.051 0.000 2.408 352 V HA 0.152 4.271 4.120 -0.000 0.000 0.267 352 V C 0.344 176.464 176.094 0.043 0.000 1.047 352 V CA -0.930 61.397 62.300 0.045 0.000 0.937 352 V CB 0.534 32.388 31.823 0.052 0.000 0.999 352 V HN 0.394 nan 8.190 nan 0.000 0.472 353 K N 4.422 124.836 120.400 0.024 0.000 2.414 353 K HA 0.529 4.849 4.320 -0.000 0.000 0.272 353 K C 0.714 177.316 176.600 0.003 0.000 0.993 353 K CA 0.409 56.701 56.287 0.008 0.000 0.964 353 K CB 0.277 32.776 32.500 -0.001 0.000 0.925 353 K HN 1.110 nan 8.250 nan 0.000 0.487 354 G N 1.123 109.908 108.800 -0.024 0.000 2.542 354 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 354 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 354 G C 0.163 175.035 174.900 -0.046 0.000 1.286 354 G CA -0.060 45.020 45.100 -0.033 0.000 0.904 354 G HN 0.452 nan 8.290 nan 0.000 0.577 355 L N 2.132 123.355 121.223 0.000 0.000 2.275 355 L HA 0.321 4.661 4.340 -0.000 0.000 0.215 355 L C 2.746 179.746 176.870 0.217 0.000 1.119 355 L CA 2.633 57.518 54.840 0.076 0.000 0.790 355 L CB -0.963 41.150 42.059 0.089 0.000 0.919 355 L HN 2.426 nan 8.230 nan 0.000 0.443 356 G N -1.081 107.793 108.800 0.123 0.000 2.132 356 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.234 356 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.234 356 G C 0.231 175.180 174.900 0.081 0.000 0.989 356 G CA 0.092 45.264 45.100 0.119 0.000 0.676 356 G HN 0.127 nan 8.290 nan 0.000 0.522 357 I N -0.049 120.561 120.570 0.067 0.000 2.689 357 I HA 0.615 4.785 4.170 -0.000 0.000 0.299 357 I C -0.123 176.014 176.117 0.034 0.000 1.059 357 I CA -1.232 60.095 61.300 0.046 0.000 1.055 357 I CB 2.009 40.035 38.000 0.043 0.000 1.243 357 I HN 0.231 nan 8.210 nan 0.000 0.425 358 E N 4.714 124.930 120.200 0.026 0.000 2.234 358 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 358 E C -1.341 175.269 176.600 0.016 0.000 0.877 358 E CA -0.651 55.762 56.400 0.022 0.000 0.758 358 E CB 2.153 31.865 29.700 0.021 0.000 1.170 358 E HN 0.434 nan 8.360 nan 0.000 0.415 359 L N 2.659 123.890 121.223 0.013 0.000 2.439 359 L HA 0.208 4.548 4.340 -0.000 0.000 0.269 359 L C 0.196 177.067 176.870 0.001 0.000 1.179 359 L CA -0.058 54.783 54.840 0.003 0.000 0.828 359 L CB 0.459 42.515 42.059 -0.005 0.000 1.106 359 L HN 0.519 nan 8.230 nan 0.000 0.467 360 D N 1.662 122.061 120.400 -0.002 0.000 2.441 360 D HA 0.079 4.719 4.640 -0.000 0.000 0.231 360 D C 0.746 177.033 176.300 -0.021 0.000 1.073 360 D CA -0.349 53.650 54.000 -0.002 0.000 0.850 360 D CB 1.232 42.041 40.800 0.014 0.000 1.062 360 D HN 0.393 nan 8.370 nan 0.000 0.524 361 E N 1.550 121.730 120.200 -0.033 0.000 2.160 361 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 361 E C 1.749 178.316 176.600 -0.056 0.000 0.991 361 E CA 1.032 57.397 56.400 -0.059 0.000 0.810 361 E CB -0.066 29.606 29.700 -0.046 0.000 0.742 361 E HN 0.614 nan 8.360 nan 0.000 0.466 362 S N 0.327 116.002 115.700 -0.041 0.000 2.423 362 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 362 S C 2.140 176.697 174.600 -0.072 0.000 1.014 362 S CA 0.565 58.735 58.200 -0.051 0.000 0.965 362 S CB -0.370 62.806 63.200 -0.041 0.000 0.785 362 S HN 0.181 nan 8.310 nan 0.000 0.495 363 L N 0.332 121.533 121.223 -0.038 0.000 2.209 363 L HA 0.176 4.515 4.340 -0.000 0.000 0.207 363 L C 2.514 179.403 176.870 0.030 0.000 1.094 363 L CA 0.559 55.393 54.840 -0.009 0.000 0.790 363 L CB -0.497 41.631 42.059 0.115 0.000 0.932 363 L HN 0.292 nan 8.230 nan 0.000 0.447 364 L N -0.093 121.125 121.223 -0.008 0.000 2.083 364 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 364 L C 2.831 179.680 176.870 -0.036 0.000 1.083 364 L CA 1.195 56.017 54.840 -0.030 0.000 0.752 364 L CB -0.556 41.402 42.059 -0.167 0.000 0.899 364 L HN 0.254 nan 8.230 nan 0.000 0.433 365 A N -0.139 122.640 122.820 -0.068 0.000 1.897 365 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 365 A C 2.369 179.894 177.584 -0.097 0.000 1.181 365 A CA 1.573 53.572 52.037 -0.063 0.000 0.620 365 A CB -0.355 18.608 19.000 -0.062 0.000 0.821 365 A HN 0.290 nan 8.150 nan 0.000 0.443 366 K N -1.426 118.862 120.400 -0.187 0.000 2.032 366 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 366 K C 1.007 177.370 176.600 -0.395 0.000 1.048 366 K CA 1.856 57.927 56.287 -0.360 0.000 0.927 366 K CB -0.287 31.853 32.500 -0.599 0.000 0.712 366 K HN 0.535 nan 8.250 nan 0.000 0.441 367 Y N 1.012 121.299 120.300 -0.022 0.000 2.468 367 Y HA 0.172 4.722 4.550 -0.000 0.000 0.268 367 Y C 0.440 176.330 175.900 -0.016 0.000 1.177 367 Y CA -0.299 57.789 58.100 -0.020 0.000 1.265 367 Y CB -0.163 38.280 38.460 -0.028 0.000 1.103 367 Y HN 0.183 nan 8.280 nan 0.000 0.522 368 Q N 1.197 121.042 119.800 0.074 0.000 2.315 368 Q HA 0.279 4.618 4.340 -0.000 0.000 0.289 368 Q C -0.973 175.052 176.000 0.043 0.000 1.044 368 Q CA 0.171 56.009 55.803 0.058 0.000 0.920 368 Q CB 0.684 29.444 28.738 0.036 0.000 1.214 368 Q HN 0.091 nan 8.270 nan 0.000 0.392 369 V N 6.071 126.003 119.914 0.030 0.000 2.823 369 V HA 0.280 4.400 4.120 -0.000 0.000 0.312 369 V C -1.562 174.529 176.094 -0.006 0.000 1.072 369 V CA -1.274 61.028 62.300 0.004 0.000 0.937 369 V CB 1.781 33.593 31.823 -0.019 0.000 1.013 369 V HN 0.908 nan 8.190 nan 0.000 0.430 370 P HA -0.021 nan 4.420 nan 0.000 0.221 370 P C -0.338 176.948 177.300 -0.023 0.000 1.150 370 P CA 1.200 64.302 63.100 0.003 0.000 0.800 370 P CB 0.292 32.000 31.700 0.013 0.000 0.787 371 D N -2.341 118.023 120.400 -0.060 0.000 2.851 371 D HA 0.132 4.772 4.640 -0.000 0.000 0.339 371 D C -0.017 176.191 176.300 -0.154 0.000 1.347 371 D CA -0.773 53.162 54.000 -0.108 0.000 0.888 371 D CB -0.057 40.703 40.800 -0.068 0.000 1.431 371 D HN -0.192 nan 8.370 nan 0.000 0.509 372 L N 0.568 121.666 121.223 -0.209 0.000 2.728 372 L HA 0.270 4.610 4.340 -0.000 0.000 0.235 372 L C 0.539 177.230 176.870 -0.299 0.000 1.197 372 L CA -0.337 54.325 54.840 -0.297 0.000 0.992 372 L CB -0.516 41.288 42.059 -0.425 0.000 1.263 372 L HN 0.472 nan 8.230 nan 0.000 0.484 373 S N -1.140 114.459 115.700 -0.168 0.000 2.566 373 S HA 0.046 4.515 4.470 -0.000 0.000 0.280 373 S C -0.472 174.045 174.600 -0.137 0.000 1.343 373 S CA -0.499 57.652 58.200 -0.082 0.000 1.036 373 S CB 0.435 63.635 63.200 0.001 0.000 0.866 373 S HN 0.178 nan 8.310 nan 0.000 0.526 374 W N 0.858 122.145 121.300 -0.021 0.000 2.283 374 W HA 0.482 5.142 4.660 -0.000 0.000 0.341 374 W C 0.650 177.138 176.519 -0.052 0.000 1.206 374 W CA -0.419 56.902 57.345 -0.041 0.000 1.294 374 W CB 0.613 30.054 29.460 -0.032 0.000 1.154 374 W HN 0.624 nan 8.180 nan 0.000 0.613 375 D N 0.160 120.691 120.400 0.217 0.000 2.506 375 D HA 0.166 4.806 4.640 -0.000 0.000 0.254 375 D C -0.855 175.496 176.300 0.085 0.000 1.089 375 D CA -0.724 53.328 54.000 0.087 0.000 1.050 375 D CB 0.753 41.553 40.800 0.001 0.000 1.221 375 D HN 0.237 nan 8.370 nan 0.000 0.589 376 N N -0.240 118.471 118.700 0.019 0.000 2.452 376 N HA 0.307 5.047 4.740 -0.000 0.000 0.266 376 N C -0.588 174.902 175.510 -0.034 0.000 1.209 376 N CA 0.111 53.156 53.050 -0.008 0.000 0.929 376 N CB 0.907 39.383 38.487 -0.018 0.000 1.063 376 N HN 0.039 nan 8.380 nan 0.000 0.472 377 V N 1.251 121.138 119.914 -0.045 0.000 3.000 377 V HA 0.568 4.688 4.120 -0.000 0.000 0.300 377 V C -0.387 175.664 176.094 -0.072 0.000 1.251 377 V CA -0.646 61.617 62.300 -0.063 0.000 0.972 377 V CB 2.066 33.861 31.823 -0.048 0.000 1.065 377 V HN 0.860 nan 8.190 nan 0.000 0.431 378 T N 2.421 116.951 114.554 -0.040 0.000 2.912 378 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 378 T C 1.067 175.739 174.700 -0.045 0.000 0.989 378 T CA 0.119 62.197 62.100 -0.038 0.000 0.995 378 T CB 1.574 70.451 68.868 0.016 0.000 1.077 378 T HN 0.571 nan 8.240 nan 0.000 0.531 379 V N 0.935 120.795 119.914 -0.089 0.000 2.343 379 V HA -0.148 3.971 4.120 -0.000 0.000 0.247 379 V C 2.515 178.571 176.094 -0.063 0.000 1.051 379 V CA 2.008 64.239 62.300 -0.115 0.000 1.036 379 V CB -1.331 30.381 31.823 -0.184 0.000 0.654 379 V HN 0.995 nan 8.190 nan 0.000 0.451 380 H N -0.236 118.821 119.070 -0.023 0.000 2.352 380 H HA -0.184 4.371 4.556 -0.000 0.000 0.299 380 H C 2.541 177.846 175.328 -0.038 0.000 1.097 380 H CA 1.849 57.880 56.048 -0.028 0.000 1.311 380 H CB 0.073 29.820 29.762 -0.025 0.000 1.377 380 H HN 0.492 nan 8.280 nan 0.000 0.504 381 Q N 0.105 119.973 119.800 0.113 0.000 2.167 381 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 381 Q C 2.257 178.348 176.000 0.151 0.000 0.970 381 Q CA 0.884 56.742 55.803 0.091 0.000 0.855 381 Q CB 0.107 28.902 28.738 0.094 0.000 0.911 381 Q HN 0.502 nan 8.270 nan 0.000 0.438 382 L N 0.358 121.656 121.223 0.126 0.000 2.141 382 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 382 L C 2.294 179.154 176.870 -0.017 0.000 1.094 382 L CA 1.131 56.036 54.840 0.108 0.000 0.763 382 L CB -0.217 41.869 42.059 0.045 0.000 0.908 382 L HN 0.282 nan 8.230 nan 0.000 0.437 383 Q N -0.493 119.309 119.800 0.004 0.000 2.137 383 Q HA -0.125 4.214 4.340 -0.000 0.000 0.198 383 Q C 1.103 177.040 176.000 -0.105 0.000 0.960 383 Q CA 1.090 56.896 55.803 0.006 0.000 0.847 383 Q CB 0.137 28.910 28.738 0.058 0.000 0.915 383 Q HN 0.473 nan 8.270 nan 0.000 0.448 384 D N -0.235 120.080 120.400 -0.142 0.000 2.360 384 D HA 0.032 4.672 4.640 -0.000 0.000 0.210 384 D C -0.088 175.991 176.300 -0.367 0.000 1.047 384 D CA 0.110 53.947 54.000 -0.272 0.000 0.854 384 D CB 0.504 41.168 40.800 -0.227 0.000 0.936 384 D HN 0.007 nan 8.370 nan 0.000 0.514 385 R N 0.610 120.897 120.500 -0.355 0.000 3.531 385 R HA -0.116 4.223 4.340 -0.000 0.000 0.280 385 R C 0.196 176.297 176.300 -0.331 0.000 1.130 385 R CA 0.685 56.450 56.100 -0.558 0.000 0.757 385 R CB -3.380 26.601 30.300 -0.531 0.000 1.218 385 R HN 0.403 nan 8.270 nan 0.000 0.454 386 T N -3.299 111.111 114.554 -0.240 0.000 2.938 386 T HA 0.944 5.293 4.350 -0.000 0.000 0.285 386 T C 0.309 175.010 174.700 0.002 0.000 1.028 386 T CA -0.180 61.699 62.100 -0.368 0.000 1.005 386 T CB 2.838 71.363 68.868 -0.572 0.000 1.157 386 T HN 0.503 nan 8.240 nan 0.000 0.550 387 A N 0.000 122.785 122.820 -0.059 0.000 2.254 387 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 387 A CA 0.000 52.023 52.037 -0.022 0.000 0.836 387 A CB 0.000 19.001 19.000 0.002 0.000 0.831 387 A HN 0.000 nan 8.150 nan 0.000 0.486