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 3es7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYY 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 K N 4.420 124.833 120.400 0.021 0.000 2.477 2 K HA 0.772 5.091 4.320 -0.000 0.000 0.255 2 K C -1.162 175.454 176.600 0.026 0.000 0.952 2 K CA -0.939 55.360 56.287 0.021 0.000 0.826 2 K CB 2.139 34.655 32.500 0.025 0.000 1.331 2 K HN 0.677 nan 8.250 nan 0.000 0.437 3 I N 2.508 123.091 120.570 0.022 0.000 2.556 3 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 3 I C 1.040 177.183 176.117 0.044 0.000 1.114 3 I CA -0.028 61.290 61.300 0.029 0.000 1.418 3 I CB 1.250 39.260 38.000 0.017 0.000 1.394 3 I HN 0.986 nan 8.210 nan 0.000 0.552 4 T N -0.387 114.207 114.554 0.066 0.000 2.964 4 T HA 0.218 4.568 4.350 -0.000 0.000 0.249 4 T C 0.075 174.825 174.700 0.083 0.000 1.000 4 T CA -0.150 61.991 62.100 0.068 0.000 0.992 4 T CB 0.404 69.313 68.868 0.068 0.000 1.087 4 T HN 0.583 nan 8.240 nan 0.000 0.489 5 D N -0.527 119.944 120.400 0.119 0.000 2.639 5 D HA 0.617 5.256 4.640 -0.000 0.000 0.271 5 D C -2.251 174.113 176.300 0.106 0.000 1.254 5 D CA -0.689 53.392 54.000 0.136 0.000 0.810 5 D CB 2.066 42.983 40.800 0.195 0.000 1.351 5 D HN 0.209 nan 8.370 nan 0.000 0.427 6 L N 0.554 121.824 121.223 0.078 0.000 2.445 6 L HA 0.647 4.987 4.340 -0.000 0.000 0.262 6 L C -1.528 175.341 176.870 -0.003 0.000 0.974 6 L CA -0.182 54.655 54.840 -0.005 0.000 0.822 6 L CB 2.074 44.129 42.059 -0.006 0.000 1.339 6 L HN 0.440 nan 8.230 nan 0.000 0.409 7 E N 5.037 125.199 120.200 -0.064 0.000 2.248 7 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 7 E C -1.535 174.953 176.600 -0.188 0.000 0.877 7 E CA -0.695 55.634 56.400 -0.117 0.000 0.759 7 E CB 2.544 32.215 29.700 -0.049 0.000 1.182 7 E HN 0.524 nan 8.360 nan 0.000 0.418 8 L N 3.498 124.551 121.223 -0.283 0.000 2.342 8 L HA 0.390 4.730 4.340 -0.000 0.000 0.276 8 L C -0.696 175.978 176.870 -0.326 0.000 0.997 8 L CA -0.732 53.982 54.840 -0.211 0.000 0.838 8 L CB 1.057 43.037 42.059 -0.132 0.000 1.224 8 L HN 0.434 nan 8.230 nan 0.000 0.416 9 H N 3.012 122.079 119.070 -0.004 0.000 2.595 9 H HA 0.470 5.026 4.556 -0.000 0.000 0.313 9 H C -0.180 175.144 175.328 -0.007 0.000 1.023 9 H CA -0.475 55.572 56.048 -0.002 0.000 1.218 9 H CB 1.926 31.696 29.762 0.014 0.000 1.403 9 H HN 0.684 nan 8.280 nan 0.000 0.477 10 A N 3.716 126.572 122.820 0.059 0.000 2.363 10 A HA 0.533 4.853 4.320 -0.000 0.000 0.270 10 A C 0.363 177.974 177.584 0.045 0.000 1.121 10 A CA -0.454 51.590 52.037 0.012 0.000 0.800 10 A CB 0.300 19.256 19.000 -0.074 0.000 1.052 10 A HN 0.508 nan 8.150 nan 0.000 0.493 11 V N -0.464 119.478 119.914 0.046 0.000 3.078 11 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 11 V C 0.022 176.135 176.094 0.031 0.000 1.138 11 V CA -0.222 62.117 62.300 0.064 0.000 1.007 11 V CB 1.653 33.525 31.823 0.081 0.000 1.045 11 V HN 1.447 nan 8.190 nan 0.000 0.432 12 G N 1.909 110.737 108.800 0.047 0.000 2.626 12 G HA2 0.762 4.722 3.960 -0.000 0.000 0.304 12 G HA3 0.762 4.722 3.960 -0.000 0.000 0.304 12 G C -1.222 173.677 174.900 -0.002 0.000 1.385 12 G CA -0.630 44.471 45.100 0.000 0.000 0.957 12 G HN 0.820 nan 8.290 nan 0.000 0.504 13 I N 4.120 124.647 120.570 -0.073 0.000 2.468 13 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 13 I C -2.278 173.841 176.117 0.004 0.000 1.039 13 I CA -2.257 58.934 61.300 -0.181 0.000 1.074 13 I CB 3.407 41.128 38.000 -0.464 0.000 1.228 13 I HN 0.291 nan 8.210 nan 0.000 0.436 14 P HA 0.303 nan 4.420 nan 0.000 0.274 14 P C -0.861 176.488 177.300 0.081 0.000 1.237 14 P CA -0.405 62.728 63.100 0.055 0.000 0.793 14 P CB 1.115 32.824 31.700 0.013 0.000 0.977 15 R N 0.181 120.713 120.500 0.053 0.000 2.691 15 R HA 0.303 4.643 4.340 -0.000 0.000 0.259 15 R C 1.475 177.720 176.300 -0.091 0.000 1.048 15 R CA -0.591 55.471 56.100 -0.065 0.000 1.086 15 R CB 0.157 30.386 30.300 -0.119 0.000 1.166 15 R HN 0.565 nan 8.270 nan 0.000 0.526 16 H N -0.596 118.491 119.070 0.028 0.000 2.521 16 H HA -0.082 4.473 4.556 -0.000 0.000 0.286 16 H C 1.642 176.995 175.328 0.041 0.000 1.034 16 H CA 1.845 57.923 56.048 0.050 0.000 1.278 16 H CB 0.253 30.059 29.762 0.073 0.000 1.386 16 H HN 0.663 nan 8.280 nan 0.000 0.567 17 T N -3.863 110.756 114.554 0.107 0.000 3.085 17 T HA 0.165 4.514 4.350 -0.000 0.000 0.263 17 T C 1.950 176.664 174.700 0.024 0.000 1.127 17 T CA 0.630 62.758 62.100 0.046 0.000 1.103 17 T CB 0.185 69.006 68.868 -0.078 0.000 0.921 17 T HN 0.521 nan 8.240 nan 0.000 0.510 18 G N 0.651 109.469 108.800 0.029 0.000 2.232 18 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 18 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 18 G C -0.132 174.772 174.900 0.006 0.000 0.996 18 G CA -0.213 44.895 45.100 0.014 0.000 0.626 18 G HN 0.583 nan 8.290 nan 0.000 0.509 19 F N 2.175 122.046 119.950 -0.132 0.000 2.484 19 F HA 0.534 5.060 4.527 -0.000 0.000 0.360 19 F C 0.559 176.305 175.800 -0.090 0.000 1.101 19 F CA -0.204 57.710 58.000 -0.142 0.000 1.251 19 F CB 1.191 40.042 39.000 -0.248 0.000 1.132 19 F HN 0.042 nan 8.300 nan 0.000 0.570 20 V N 6.896 126.613 119.914 -0.328 0.000 2.370 20 V HA 0.321 4.441 4.120 -0.000 0.000 0.283 20 V C -0.304 175.726 176.094 -0.106 0.000 1.023 20 V CA -0.957 61.263 62.300 -0.134 0.000 0.857 20 V CB 1.260 32.977 31.823 -0.176 0.000 0.985 20 V HN 0.697 nan 8.190 nan 0.000 0.443 21 N N 3.943 122.684 118.700 0.068 0.000 2.370 21 N HA 0.503 5.243 4.740 -0.000 0.000 0.303 21 N C -0.845 174.514 175.510 -0.253 0.000 1.103 21 N CA -0.771 52.247 53.050 -0.053 0.000 0.848 21 N CB 2.674 41.183 38.487 0.036 0.000 1.235 21 N HN 0.532 nan 8.380 nan 0.000 0.496 22 K N 1.237 121.413 120.400 -0.374 0.000 2.182 22 K HA 0.418 4.738 4.320 -0.000 0.000 0.262 22 K C -0.655 175.707 176.600 -0.398 0.000 0.957 22 K CA -0.577 55.530 56.287 -0.300 0.000 0.842 22 K CB 1.465 33.811 32.500 -0.255 0.000 1.099 22 K HN 0.504 nan 8.250 nan 0.000 0.438 23 H N 0.024 119.075 119.070 -0.032 0.000 2.855 23 H HA 0.466 5.022 4.556 -0.000 0.000 0.363 23 H C -0.988 174.384 175.328 0.074 0.000 1.185 23 H CA -0.981 55.085 56.048 0.029 0.000 1.174 23 H CB 2.077 31.770 29.762 -0.116 0.000 1.857 23 H HN 0.142 nan 8.280 nan 0.000 0.565 24 V N 2.996 123.075 119.914 0.274 0.000 2.482 24 V HA 0.161 4.281 4.120 -0.000 0.000 0.295 24 V C -0.213 175.961 176.094 0.134 0.000 1.026 24 V CA -0.695 61.712 62.300 0.177 0.000 0.856 24 V CB 1.741 33.685 31.823 0.202 0.000 1.001 24 V HN 0.447 nan 8.190 nan 0.000 0.424 25 I N 5.439 126.078 120.570 0.116 0.000 2.365 25 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 25 I C 0.161 176.342 176.117 0.107 0.000 1.004 25 I CA -0.253 61.105 61.300 0.097 0.000 1.311 25 I CB 1.572 39.630 38.000 0.096 0.000 1.401 25 I HN 0.236 nan 8.210 nan 0.000 0.491 26 V N 7.187 127.138 119.914 0.062 0.000 2.547 26 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 26 V C 0.086 176.184 176.094 0.006 0.000 1.040 26 V CA -0.872 61.445 62.300 0.027 0.000 0.913 26 V CB 2.019 33.846 31.823 0.007 0.000 0.992 26 V HN 0.632 nan 8.190 nan 0.000 0.449 27 K N 4.569 124.939 120.400 -0.050 0.000 2.471 27 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 27 K C -1.466 174.940 176.600 -0.323 0.000 0.938 27 K CA -0.464 55.721 56.287 -0.168 0.000 0.796 27 K CB 2.365 34.779 32.500 -0.144 0.000 1.161 27 K HN 0.520 nan 8.250 nan 0.000 0.425 28 I N 4.142 124.526 120.570 -0.310 0.000 2.382 28 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 28 I C -0.228 175.734 176.117 -0.258 0.000 1.007 28 I CA -0.843 60.309 61.300 -0.247 0.000 1.142 28 I CB 0.904 38.840 38.000 -0.107 0.000 1.289 28 I HN 0.469 nan 8.210 nan 0.000 0.453 29 H N 3.905 122.987 119.070 0.020 0.000 2.482 29 H HA 0.538 5.093 4.556 -0.000 0.000 0.344 29 H C 0.110 175.449 175.328 0.018 0.000 1.151 29 H CA -0.356 55.705 56.048 0.022 0.000 1.300 29 H CB 1.896 31.674 29.762 0.027 0.000 1.494 29 H HN 0.564 nan 8.280 nan 0.000 0.542 30 T N -2.160 112.490 114.554 0.159 0.000 2.888 30 T HA 0.097 4.447 4.350 -0.000 0.000 0.288 30 T C 0.925 175.676 174.700 0.084 0.000 1.063 30 T CA -0.802 61.355 62.100 0.094 0.000 1.010 30 T CB 1.534 70.445 68.868 0.071 0.000 1.214 30 T HN 0.515 nan 8.240 nan 0.000 0.533 31 D N 0.033 120.472 120.400 0.065 0.000 2.219 31 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 31 D C 1.098 177.433 176.300 0.060 0.000 0.970 31 D CA 0.991 55.024 54.000 0.054 0.000 0.851 31 D CB -0.253 40.575 40.800 0.047 0.000 0.943 31 D HN 0.816 nan 8.370 nan 0.000 0.488 32 E N -0.239 120.008 120.200 0.080 0.000 2.489 32 E HA 0.241 4.590 4.350 -0.000 0.000 0.193 32 E C 1.117 177.766 176.600 0.081 0.000 1.057 32 E CA 0.327 56.781 56.400 0.091 0.000 0.866 32 E CB 0.144 29.929 29.700 0.142 0.000 0.916 32 E HN 0.509 nan 8.360 nan 0.000 0.500 33 G N 1.379 110.225 108.800 0.075 0.000 2.199 33 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 33 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 33 G C 0.258 175.212 174.900 0.089 0.000 0.982 33 G CA -0.131 45.009 45.100 0.067 0.000 0.632 33 G HN 0.194 nan 8.290 nan 0.000 0.529 34 L N 1.622 122.907 121.223 0.104 0.000 2.349 34 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 34 L C 0.319 177.252 176.870 0.105 0.000 1.115 34 L CA 0.016 54.917 54.840 0.101 0.000 0.820 34 L CB 1.344 43.476 42.059 0.123 0.000 1.135 34 L HN 0.108 nan 8.230 nan 0.000 0.445 35 T N 1.757 116.367 114.554 0.094 0.000 2.824 35 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 35 T C 0.128 174.835 174.700 0.011 0.000 0.993 35 T CA -0.572 61.574 62.100 0.076 0.000 0.967 35 T CB 1.752 70.715 68.868 0.159 0.000 0.960 35 T HN 0.729 nan 8.240 nan 0.000 0.441 36 G N 2.402 111.180 108.800 -0.036 0.000 2.356 36 G HA2 0.682 4.641 3.960 -0.000 0.000 0.322 36 G HA3 0.682 4.641 3.960 -0.000 0.000 0.322 36 G C -0.285 174.592 174.900 -0.037 0.000 1.125 36 G CA -0.842 44.237 45.100 -0.035 0.000 0.885 36 G HN 0.900 nan 8.290 nan 0.000 0.467 37 I N 0.508 121.072 120.570 -0.010 0.000 2.493 37 I HA 0.965 5.134 4.170 -0.000 0.000 0.298 37 I C 0.296 176.418 176.117 0.008 0.000 0.998 37 I CA -0.943 60.356 61.300 -0.002 0.000 1.137 37 I CB 2.378 40.385 38.000 0.012 0.000 1.310 37 I HN 0.601 nan 8.210 nan 0.000 0.445 38 G N 3.563 112.368 108.800 0.009 0.000 2.866 38 G HA2 0.580 4.540 3.960 -0.000 0.000 0.289 38 G HA3 0.580 4.540 3.960 -0.000 0.000 0.289 38 G C -2.011 172.896 174.900 0.011 0.000 1.396 38 G CA -0.585 44.522 45.100 0.012 0.000 0.848 38 G HN 0.830 nan 8.290 nan 0.000 0.515 39 E N -0.250 119.951 120.200 0.003 0.000 2.291 39 E HA 0.389 4.739 4.350 -0.000 0.000 0.276 39 E C -0.938 175.657 176.600 -0.008 0.000 0.896 39 E CA -0.562 55.837 56.400 -0.002 0.000 0.774 39 E CB 1.593 31.269 29.700 -0.040 0.000 1.227 39 E HN 0.370 nan 8.360 nan 0.000 0.413 40 M N 3.164 122.786 119.600 0.037 0.000 2.365 40 M HA 0.247 4.727 4.480 -0.000 0.000 0.350 40 M C -0.456 175.775 176.300 -0.115 0.000 1.274 40 M CA -0.339 54.953 55.300 -0.012 0.000 1.252 40 M CB 0.961 33.689 32.600 0.214 0.000 1.297 40 M HN 0.278 nan 8.290 nan 0.000 0.438 41 S N 1.615 117.185 115.700 -0.216 0.000 2.549 41 S HA 0.028 4.498 4.470 -0.000 0.000 0.279 41 S C 0.231 174.524 174.600 -0.512 0.000 1.321 41 S CA -0.391 57.706 58.200 -0.172 0.000 1.054 41 S CB 0.413 63.506 63.200 -0.180 0.000 0.899 41 S HN 0.754 nan 8.310 nan 0.000 0.497 42 D N 0.626 120.810 120.400 -0.361 0.000 3.218 42 D HA -0.202 4.438 4.640 -0.000 0.000 0.213 42 D C -0.236 175.761 176.300 -0.506 0.000 1.192 42 D CA 0.389 54.077 54.000 -0.519 0.000 0.940 42 D CB -0.979 39.667 40.800 -0.257 0.000 0.841 42 D HN 0.563 nan 8.370 nan 0.000 0.391 43 F N 0.365 120.129 119.950 -0.311 0.000 2.748 43 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 43 F C 2.086 177.809 175.800 -0.127 0.000 1.154 43 F CA 0.418 58.394 58.000 -0.041 0.000 1.446 43 F CB 0.274 39.227 39.000 -0.078 0.000 1.112 43 F HN 0.093 nan 8.300 nan 0.000 0.584 44 S N 0.254 115.860 115.700 -0.157 0.000 3.593 44 S HA 0.033 4.502 4.470 -0.000 0.000 0.224 44 S C -0.164 174.438 174.600 0.003 0.000 1.333 44 S CA 0.161 58.215 58.200 -0.243 0.000 1.164 44 S CB -1.008 62.093 63.200 -0.164 0.000 1.281 44 S HN 0.213 nan 8.310 nan 0.000 0.457 45 H N 0.399 119.633 119.070 0.273 0.000 2.747 45 H HA 0.323 4.879 4.556 -0.000 0.000 0.371 45 H C 0.001 175.485 175.328 0.261 0.000 1.161 45 H CA -0.932 55.139 56.048 0.038 0.000 1.167 45 H CB 1.048 30.454 29.762 -0.594 0.000 1.732 45 H HN 0.085 nan 8.280 nan 0.000 0.544 46 L N 3.152 124.505 121.223 0.217 0.000 2.482 46 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 46 L C -1.694 175.320 176.870 0.240 0.000 1.228 46 L CA -0.981 53.927 54.840 0.112 0.000 0.827 46 L CB -0.488 41.621 42.059 0.083 0.000 1.099 46 L HN 0.400 nan 8.230 nan 0.000 0.494 47 P HA -0.031 nan 4.420 nan 0.000 0.272 47 P C 0.011 177.108 177.300 -0.338 0.000 1.230 47 P CA -0.526 62.411 63.100 -0.272 0.000 0.788 47 P CB 0.787 32.195 31.700 -0.486 0.000 0.949 48 L N 3.479 124.476 121.223 -0.376 0.000 2.672 48 L HA 0.127 4.467 4.340 -0.000 0.000 0.238 48 L C -0.491 176.295 176.870 -0.140 0.000 1.392 48 L CA -0.050 54.442 54.840 -0.579 0.000 1.238 48 L CB -1.820 39.872 42.059 -0.611 0.000 1.548 48 L HN 0.275 nan 8.230 nan 0.000 0.423 49 Y N -1.580 118.875 120.300 0.259 0.000 2.615 49 Y HA 0.862 5.411 4.550 -0.000 0.000 0.341 49 Y C -0.498 175.662 175.900 0.433 0.000 1.089 49 Y CA -1.676 56.599 58.100 0.293 0.000 1.049 49 Y CB 0.629 39.172 38.460 0.138 0.000 1.296 49 Y HN 0.065 nan 8.280 nan 0.000 0.470 50 S N 0.175 116.195 115.700 0.533 0.000 2.568 50 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 50 S C -1.352 173.354 174.600 0.176 0.000 1.089 50 S CA -0.872 57.484 58.200 0.260 0.000 0.945 50 S CB 1.627 64.852 63.200 0.040 0.000 1.077 50 S HN 0.708 nan 8.310 nan 0.000 0.485 51 V N 2.554 122.496 119.914 0.047 0.000 2.498 51 V HA 0.246 4.365 4.120 -0.000 0.000 0.279 51 V C 0.316 176.359 176.094 -0.085 0.000 1.048 51 V CA -0.483 61.818 62.300 0.002 0.000 0.967 51 V CB 1.074 32.884 31.823 -0.021 0.000 0.988 51 V HN 1.000 nan 8.190 nan 0.000 0.473 52 D N 4.265 124.642 120.400 -0.038 0.000 2.346 52 D HA 0.075 4.715 4.640 -0.000 0.000 0.260 52 D C 0.937 177.173 176.300 -0.107 0.000 1.252 52 D CA 0.177 54.143 54.000 -0.056 0.000 0.895 52 D CB 1.127 41.933 40.800 0.010 0.000 1.097 52 D HN 0.470 nan 8.370 nan 0.000 0.489 53 L N 4.002 125.081 121.223 -0.240 0.000 2.291 53 L HA -0.126 4.214 4.340 -0.000 0.000 0.214 53 L C 2.063 178.796 176.870 -0.229 0.000 1.120 53 L CA 0.431 55.109 54.840 -0.269 0.000 0.799 53 L CB -0.276 41.572 42.059 -0.353 0.000 0.925 53 L HN 0.519 nan 8.230 nan 0.000 0.446 54 H N -0.708 118.343 119.070 -0.032 0.000 2.326 54 H HA -0.181 4.375 4.556 -0.000 0.000 0.301 54 H C 1.733 177.058 175.328 -0.004 0.000 1.081 54 H CA 1.885 57.922 56.048 -0.020 0.000 1.334 54 H CB -0.170 29.582 29.762 -0.017 0.000 1.385 54 H HN 0.392 nan 8.280 nan 0.000 0.504 55 D N 0.499 120.965 120.400 0.110 0.000 2.117 55 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 55 D C 2.271 178.611 176.300 0.068 0.000 0.982 55 D CA 0.406 54.452 54.000 0.075 0.000 0.828 55 D CB -0.054 40.781 40.800 0.060 0.000 0.967 55 D HN 0.083 nan 8.370 nan 0.000 0.464 56 L N 0.986 122.239 121.223 0.050 0.000 2.046 56 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 56 L C 2.179 179.088 176.870 0.065 0.000 1.077 56 L CA 1.795 56.679 54.840 0.074 0.000 0.747 56 L CB -0.680 41.396 42.059 0.028 0.000 0.896 56 L HN -0.011 nan 8.230 nan 0.000 0.432 57 K N -1.313 119.105 120.400 0.030 0.000 2.063 57 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 57 K C 2.039 178.669 176.600 0.050 0.000 1.048 57 K CA 1.569 57.873 56.287 0.028 0.000 0.928 57 K CB -0.053 32.456 32.500 0.017 0.000 0.713 57 K HN 0.402 nan 8.250 nan 0.000 0.442 58 Q N -0.265 119.570 119.800 0.058 0.000 2.050 58 Q HA -0.092 4.247 4.340 -0.000 0.000 0.202 58 Q C 2.260 178.298 176.000 0.064 0.000 0.980 58 Q CA 1.771 57.608 55.803 0.055 0.000 0.840 58 Q CB -0.673 28.095 28.738 0.051 0.000 0.898 58 Q HN 0.539 nan 8.270 nan 0.000 0.424 59 G N 1.025 109.875 108.800 0.084 0.000 2.418 59 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 59 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 59 G C 1.596 176.575 174.900 0.133 0.000 1.158 59 G CA 0.539 45.701 45.100 0.104 0.000 0.771 59 G HN 0.243 nan 8.290 nan 0.000 0.545 60 L N -0.209 121.101 121.223 0.145 0.000 2.093 60 L HA 0.055 4.394 4.340 -0.000 0.000 0.208 60 L C 2.897 179.818 176.870 0.085 0.000 1.085 60 L CA 0.389 55.308 54.840 0.132 0.000 0.755 60 L CB -0.370 41.742 42.059 0.087 0.000 0.904 60 L HN 0.175 nan 8.230 nan 0.000 0.435 61 L N -0.861 120.401 121.223 0.065 0.000 2.046 61 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 61 L C 2.876 179.776 176.870 0.050 0.000 1.077 61 L CA 1.328 56.198 54.840 0.050 0.000 0.747 61 L CB -0.390 41.696 42.059 0.045 0.000 0.896 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 S N -0.042 115.690 115.700 0.052 0.000 2.387 62 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 62 S C 1.908 176.536 174.600 0.046 0.000 1.035 62 S CA 1.172 59.398 58.200 0.043 0.000 1.014 62 S CB -0.054 63.170 63.200 0.039 0.000 0.836 62 S HN 0.239 nan 8.310 nan 0.000 0.466 63 I N 1.037 121.644 120.570 0.062 0.000 2.235 63 I HA -0.017 4.152 4.170 -0.000 0.000 0.241 63 I C 2.267 178.417 176.117 0.056 0.000 1.085 63 I CA 1.099 62.438 61.300 0.066 0.000 1.378 63 I CB -1.358 36.703 38.000 0.103 0.000 1.076 63 I HN 0.348 nan 8.210 nan 0.000 0.415 64 L N 0.079 121.335 121.223 0.054 0.000 2.179 64 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 64 L C 0.943 177.833 176.870 0.034 0.000 1.096 64 L CA -0.135 54.730 54.840 0.041 0.000 0.779 64 L CB -0.325 41.755 42.059 0.034 0.000 0.922 64 L HN 0.135 nan 8.230 nan 0.000 0.443 65 L N 1.591 122.835 121.223 0.036 0.000 2.667 65 L HA 0.059 4.399 4.340 -0.000 0.000 0.278 65 L C 1.160 178.048 176.870 0.030 0.000 1.217 65 L CA 1.406 56.267 54.840 0.034 0.000 0.935 65 L CB 0.018 42.098 42.059 0.034 0.000 1.193 65 L HN 0.388 nan 8.230 nan 0.000 0.493 66 G N 2.337 111.154 108.800 0.029 0.000 2.205 66 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.261 66 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.261 66 G C 0.436 175.351 174.900 0.025 0.000 0.980 66 G CA 0.340 45.456 45.100 0.027 0.000 0.632 66 G HN 0.683 nan 8.290 nan 0.000 0.533 67 Q N 0.122 119.937 119.800 0.025 0.000 2.368 67 Q HA 0.257 4.597 4.340 -0.000 0.000 0.237 67 Q C 0.208 176.221 176.000 0.021 0.000 0.987 67 Q CA -0.298 55.520 55.803 0.025 0.000 0.896 67 Q CB 0.775 29.529 28.738 0.026 0.000 1.241 67 Q HN 0.469 nan 8.270 nan 0.000 0.485 68 N N 2.240 120.958 118.700 0.030 0.000 2.406 68 N HA 0.080 4.819 4.740 -0.000 0.000 0.251 68 N C -1.621 173.908 175.510 0.031 0.000 1.069 68 N CA -1.617 51.459 53.050 0.043 0.000 0.947 68 N CB 0.872 39.399 38.487 0.067 0.000 1.111 68 N HN 0.294 nan 8.380 nan 0.000 0.497 69 P HA -0.179 nan 4.420 nan 0.000 0.220 69 P C 0.571 177.750 177.300 -0.201 0.000 1.144 69 P CA 1.211 64.224 63.100 -0.146 0.000 0.800 69 P CB -0.010 31.538 31.700 -0.252 0.000 0.772 70 F N 0.402 120.315 119.950 -0.062 0.000 2.661 70 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 70 F C 1.119 176.928 175.800 0.014 0.000 1.137 70 F CA 0.720 58.714 58.000 -0.010 0.000 1.454 70 F CB -0.633 38.345 39.000 -0.037 0.000 1.103 70 F HN -0.175 nan 8.300 nan 0.000 0.577 71 D N 1.165 121.647 120.400 0.136 0.000 2.801 71 D HA 0.102 4.742 4.640 -0.000 0.000 0.232 71 D C 1.753 178.087 176.300 0.057 0.000 1.128 71 D CA 0.247 54.302 54.000 0.092 0.000 1.003 71 D CB -0.072 40.770 40.800 0.069 0.000 1.110 71 D HN 0.267 nan 8.370 nan 0.000 0.477 72 L N -0.001 121.251 121.223 0.048 0.000 2.046 72 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 72 L C 2.335 179.231 176.870 0.043 0.000 1.077 72 L CA 0.800 55.652 54.840 0.020 0.000 0.747 72 L CB -0.274 41.768 42.059 -0.028 0.000 0.896 72 L HN 0.245 nan 8.230 nan 0.000 0.432 73 M N -0.187 119.442 119.600 0.049 0.000 2.099 73 M HA -0.204 4.275 4.480 -0.000 0.000 0.262 73 M C 2.280 178.617 176.300 0.060 0.000 1.067 73 M CA 1.640 56.974 55.300 0.057 0.000 1.124 73 M CB -0.980 31.651 32.600 0.052 0.000 1.353 73 M HN 0.197 nan 8.290 nan 0.000 0.410 74 K N 0.782 121.215 120.400 0.055 0.000 2.002 74 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 74 K C 1.915 178.548 176.600 0.056 0.000 1.048 74 K CA 1.377 57.695 56.287 0.052 0.000 0.930 74 K CB -0.148 32.380 32.500 0.047 0.000 0.714 74 K HN 0.229 nan 8.250 nan 0.000 0.438 75 I N 1.521 122.123 120.570 0.054 0.000 2.226 75 I HA -0.293 3.876 4.170 -0.000 0.000 0.245 75 I C 2.148 178.309 176.117 0.072 0.000 1.100 75 I CA 1.076 62.411 61.300 0.057 0.000 1.374 75 I CB -0.424 37.603 38.000 0.045 0.000 1.057 75 I HN 0.308 nan 8.210 nan 0.000 0.413 76 N N 0.884 119.628 118.700 0.074 0.000 2.244 76 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 76 N C 1.828 177.393 175.510 0.092 0.000 1.016 76 N CA 1.030 54.132 53.050 0.087 0.000 0.866 76 N CB -0.053 38.490 38.487 0.094 0.000 0.980 76 N HN 0.240 nan 8.380 nan 0.000 0.430 77 K N 1.909 122.360 120.400 0.084 0.000 2.026 77 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 77 K C 1.652 178.297 176.600 0.075 0.000 1.048 77 K CA 1.365 57.700 56.287 0.079 0.000 0.929 77 K CB -0.147 32.394 32.500 0.068 0.000 0.713 77 K HN 0.178 nan 8.250 nan 0.000 0.439 78 E N 0.089 120.333 120.200 0.072 0.000 2.153 78 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 78 E C 2.033 178.694 176.600 0.102 0.000 0.988 78 E CA 1.149 57.590 56.400 0.070 0.000 0.811 78 E CB -0.113 29.625 29.700 0.063 0.000 0.746 78 E HN 0.252 nan 8.360 nan 0.000 0.466 79 L N 0.500 121.806 121.223 0.138 0.000 2.056 79 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 79 L C 2.503 179.528 176.870 0.259 0.000 1.078 79 L CA 1.232 56.214 54.840 0.237 0.000 0.749 79 L CB -0.448 41.717 42.059 0.177 0.000 0.901 79 L HN 0.149 nan 8.230 nan 0.000 0.433 80 T N -1.204 113.440 114.554 0.150 0.000 2.867 80 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 80 T C 1.389 176.135 174.700 0.077 0.000 1.057 80 T CA 1.139 63.307 62.100 0.114 0.000 1.136 80 T CB -0.206 68.701 68.868 0.065 0.000 0.874 80 T HN 0.289 nan 8.240 nan 0.000 0.466 81 D N 1.464 121.896 120.400 0.053 0.000 2.117 81 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 81 D C 1.849 178.114 176.300 -0.059 0.000 0.987 81 D CA 1.102 55.107 54.000 0.008 0.000 0.829 81 D CB -0.376 40.429 40.800 0.008 0.000 0.961 81 D HN 0.383 nan 8.370 nan 0.000 0.460 82 N N -1.148 117.484 118.700 -0.113 0.000 2.415 82 N HA 0.026 4.766 4.740 -0.000 0.000 0.176 82 N C -0.246 174.814 175.510 -0.749 0.000 1.042 82 N CA 0.297 53.098 53.050 -0.415 0.000 0.902 82 N CB 0.299 38.477 38.487 -0.515 0.000 0.986 82 N HN 0.046 nan 8.380 nan 0.000 0.447 83 F N 0.215 120.179 119.950 0.023 0.000 2.622 83 F HA 0.407 4.934 4.527 -0.000 0.000 0.338 83 F C -2.446 173.363 175.800 0.015 0.000 1.334 83 F CA -2.504 55.510 58.000 0.023 0.000 1.179 83 F CB 0.981 39.998 39.000 0.028 0.000 1.471 83 F HN -0.281 nan 8.300 nan 0.000 0.576 84 P HA -0.006 nan 4.420 nan 0.000 0.266 84 P C -0.077 177.271 177.300 0.080 0.000 1.193 84 P CA 0.120 63.260 63.100 0.067 0.000 0.770 84 P CB 0.706 32.428 31.700 0.038 0.000 0.836 85 E N 0.363 120.596 120.200 0.055 0.000 2.373 85 E HA 0.110 4.460 4.350 -0.000 0.000 0.267 85 E C 0.714 177.373 176.600 0.099 0.000 1.032 85 E CA 0.319 56.757 56.400 0.064 0.000 0.889 85 E CB 0.323 30.035 29.700 0.020 0.000 0.984 85 E HN 0.505 nan 8.360 nan 0.000 0.425 86 T N 0.093 114.724 114.554 0.129 0.000 3.040 86 T HA 0.161 4.510 4.350 -0.000 0.000 0.266 86 T C 0.834 175.631 174.700 0.163 0.000 1.005 86 T CA -0.321 61.856 62.100 0.129 0.000 0.906 86 T CB 0.144 69.083 68.868 0.117 0.000 1.082 86 T HN 0.509 nan 8.240 nan 0.000 0.531 87 M N 0.058 119.802 119.600 0.241 0.000 2.921 87 M HA -0.133 4.347 4.480 -0.000 0.000 0.206 87 M C -0.881 175.442 176.300 0.038 0.000 0.574 87 M CA 0.404 55.912 55.300 0.346 0.000 0.746 87 M CB -1.965 30.812 32.600 0.296 0.000 2.693 87 M HN 0.659 nan 8.290 nan 0.000 0.439 88 Y N -0.362 119.774 120.300 -0.274 0.000 2.364 88 Y HA 0.384 4.934 4.550 -0.000 0.000 0.340 88 Y C 0.478 175.974 175.900 -0.672 0.000 0.975 88 Y CA -1.146 56.621 58.100 -0.555 0.000 1.089 88 Y CB 0.655 38.963 38.460 -0.253 0.000 1.192 88 Y HN 0.207 nan 8.280 nan 0.000 0.454 89 Y N 4.819 123.958 120.300 -1.935 0.000 2.114 89 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 89 Y C 0.071 175.320 175.900 -1.084 0.000 1.165 89 Y CA 2.022 59.170 58.100 -1.587 0.000 1.148 89 Y CB -0.324 36.996 38.460 -1.900 0.000 0.972 89 Y HN 0.649 nan 8.280 nan 0.000 0.504 90 Y N 1.119 120.720 120.300 -1.164 0.000 2.839 90 Y HA 0.300 4.850 4.550 -0.000 0.000 0.361 90 Y C 0.078 175.843 175.900 -0.225 0.000 1.008 90 Y CA -1.202 56.639 58.100 -0.431 0.000 1.534 90 Y CB -0.673 37.624 38.460 -0.272 0.000 1.395 90 Y HN -0.034 nan 8.280 nan 0.000 0.534 91 E N 1.333 121.481 120.200 -0.085 0.000 2.328 91 E HA 0.050 4.400 4.350 -0.000 0.000 0.265 91 E C 0.671 176.912 176.600 -0.598 0.000 1.057 91 E CA 0.211 56.577 56.400 -0.058 0.000 0.916 91 E CB 0.682 30.410 29.700 0.046 0.000 0.993 91 E HN 0.374 nan 8.360 nan 0.000 0.446 92 K N 3.045 123.169 120.400 -0.461 0.000 2.211 92 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 92 K C 1.690 178.101 176.600 -0.314 0.000 1.047 92 K CA 1.101 57.042 56.287 -0.576 0.000 0.935 92 K CB -0.006 32.560 32.500 0.109 0.000 0.728 92 K HN 0.684 nan 8.250 nan 0.000 0.452 93 G N 0.681 109.416 108.800 -0.109 0.000 2.448 93 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 93 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 93 G C 1.451 176.284 174.900 -0.112 0.000 1.127 93 G CA 0.636 45.729 45.100 -0.012 0.000 0.766 93 G HN 0.177 nan 8.290 nan 0.000 0.552 94 S N 0.661 116.268 115.700 -0.155 0.000 2.387 94 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 94 S C 1.944 176.570 174.600 0.043 0.000 1.026 94 S CA 0.669 58.847 58.200 -0.037 0.000 0.972 94 S CB -0.281 62.949 63.200 0.051 0.000 0.814 94 S HN 0.310 nan 8.310 nan 0.000 0.477 95 F N 1.719 121.578 119.950 -0.151 0.000 2.171 95 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 95 F C 2.019 177.675 175.800 -0.241 0.000 1.090 95 F CA -0.298 57.514 58.000 -0.314 0.000 1.293 95 F CB -1.342 37.242 39.000 -0.694 0.000 1.013 95 F HN 0.168 nan 8.300 nan 0.000 0.486 96 I N -0.032 120.529 120.570 -0.016 0.000 2.142 96 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 96 I C 2.626 178.651 176.117 -0.153 0.000 1.078 96 I CA 1.292 62.540 61.300 -0.087 0.000 1.343 96 I CB -0.457 37.354 38.000 -0.316 0.000 1.046 96 I HN 0.012 nan 8.210 nan 0.000 0.405 97 R N 0.513 120.902 120.500 -0.186 0.000 2.091 97 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 97 R C 2.122 178.406 176.300 -0.027 0.000 1.136 97 R CA 2.024 58.065 56.100 -0.098 0.000 0.959 97 R CB -0.662 29.616 30.300 -0.037 0.000 0.856 97 R HN 0.402 nan 8.270 nan 0.000 0.437 98 N N 0.119 118.812 118.700 -0.013 0.000 2.069 98 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 98 N C 1.873 177.380 175.510 -0.005 0.000 1.031 98 N CA 1.833 54.881 53.050 -0.003 0.000 0.852 98 N CB -0.438 38.041 38.487 -0.014 0.000 1.018 98 N HN 0.211 nan 8.380 nan 0.000 0.423 99 G N 0.492 109.286 108.800 -0.009 0.000 2.418 99 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 99 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 99 G C 1.384 176.289 174.900 0.009 0.000 1.158 99 G CA 0.802 45.904 45.100 0.003 0.000 0.771 99 G HN 0.277 nan 8.290 nan 0.000 0.545 100 I N 1.411 121.982 120.570 0.001 0.000 2.202 100 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 100 I C 2.283 178.422 176.117 0.037 0.000 1.091 100 I CA 1.515 62.820 61.300 0.008 0.000 1.368 100 I CB -1.063 36.936 38.000 -0.002 0.000 1.058 100 I HN 0.213 nan 8.210 nan 0.000 0.410 101 D N 1.170 121.604 120.400 0.057 0.000 2.144 101 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 101 D C 1.909 178.327 176.300 0.196 0.000 0.978 101 D CA 1.499 55.574 54.000 0.124 0.000 0.833 101 D CB -0.105 40.770 40.800 0.125 0.000 0.961 101 D HN 0.549 nan 8.370 nan 0.000 0.470 102 N N -0.294 118.466 118.700 0.099 0.000 2.331 102 N HA -0.107 4.632 4.740 -0.000 0.000 0.180 102 N C 1.875 177.447 175.510 0.102 0.000 1.019 102 N CA 0.742 53.845 53.050 0.088 0.000 0.881 102 N CB -0.133 38.362 38.487 0.014 0.000 0.972 102 N HN 0.153 nan 8.380 nan 0.000 0.435 103 A N 1.728 124.585 122.820 0.061 0.000 1.930 103 A HA 0.040 4.359 4.320 -0.000 0.000 0.217 103 A C 2.285 179.879 177.584 0.017 0.000 1.175 103 A CA 0.580 52.634 52.037 0.027 0.000 0.627 103 A CB -0.575 18.424 19.000 -0.002 0.000 0.815 103 A HN 0.249 nan 8.150 nan 0.000 0.443 104 L N -1.665 119.577 121.223 0.031 0.000 2.093 104 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 104 L C 2.516 179.351 176.870 -0.058 0.000 1.085 104 L CA 1.370 56.188 54.840 -0.038 0.000 0.755 104 L CB -0.595 41.442 42.059 -0.038 0.000 0.904 104 L HN 0.446 nan 8.230 nan 0.000 0.435 105 H N -0.942 118.136 119.070 0.014 0.000 2.357 105 H HA -0.195 4.361 4.556 -0.000 0.000 0.301 105 H C 1.934 177.244 175.328 -0.030 0.000 1.082 105 H CA 1.849 57.949 56.048 0.086 0.000 1.342 105 H CB -0.031 29.807 29.762 0.126 0.000 1.389 105 H HN 0.287 nan 8.280 nan 0.000 0.511 106 D N 0.085 120.536 120.400 0.085 0.000 2.097 106 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 106 D C 2.262 178.524 176.300 -0.063 0.000 0.989 106 D CA 0.780 54.784 54.000 0.007 0.000 0.827 106 D CB -0.232 40.580 40.800 0.020 0.000 0.966 106 D HN 0.289 nan 8.370 nan 0.000 0.456 107 L N -0.142 121.028 121.223 -0.088 0.000 1.989 107 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 107 L C 2.393 179.125 176.870 -0.230 0.000 1.071 107 L CA 1.502 56.267 54.840 -0.126 0.000 0.749 107 L CB -0.380 41.596 42.059 -0.138 0.000 0.890 107 L HN 0.315 nan 8.230 nan 0.000 0.431 108 C N -0.442 118.586 119.300 -0.453 0.000 2.413 108 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 108 C C 3.050 177.706 174.990 -0.557 0.000 1.248 108 C CA 0.751 59.269 59.018 -0.834 0.000 1.742 108 C CB -1.247 25.740 27.740 -1.254 0.000 2.017 108 C HN 0.711 nan 8.230 nan 0.000 0.481 109 A N 0.399 122.921 122.820 -0.497 0.000 1.902 109 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 109 A C 2.150 179.661 177.584 -0.122 0.000 1.181 109 A CA 1.731 53.581 52.037 -0.313 0.000 0.623 109 A CB -0.467 18.425 19.000 -0.181 0.000 0.818 109 A HN 0.695 nan 8.150 nan 0.000 0.443 110 K N -1.734 118.620 120.400 -0.077 0.000 2.026 110 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 110 K C 1.973 178.587 176.600 0.022 0.000 1.048 110 K CA 1.786 58.062 56.287 -0.018 0.000 0.929 110 K CB -0.422 32.077 32.500 -0.001 0.000 0.713 110 K HN 0.608 nan 8.250 nan 0.000 0.439 111 Y N 1.479 121.743 120.300 -0.060 0.000 2.165 111 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 111 Y C 1.555 177.478 175.900 0.037 0.000 1.155 111 Y CA 1.451 59.562 58.100 0.019 0.000 1.164 111 Y CB -0.018 38.502 38.460 0.100 0.000 0.978 111 Y HN -0.036 nan 8.280 nan 0.000 0.513 112 L N 0.116 121.420 121.223 0.135 0.000 2.599 112 L HA 0.003 4.343 4.340 -0.000 0.000 0.230 112 L C 0.477 177.329 176.870 -0.031 0.000 1.141 112 L CA 0.938 55.809 54.840 0.052 0.000 0.877 112 L CB -0.441 41.677 42.059 0.099 0.000 1.009 112 L HN 0.195 nan 8.230 nan 0.000 0.447 113 D N 1.259 121.631 120.400 -0.046 0.000 2.699 113 D HA -0.205 4.435 4.640 -0.000 0.000 0.239 113 D C -0.324 175.966 176.300 -0.016 0.000 1.136 113 D CA 0.752 54.729 54.000 -0.039 0.000 0.668 113 D CB -0.888 39.880 40.800 -0.053 0.000 1.060 113 D HN 0.527 nan 8.370 nan 0.000 0.429 114 I N -4.042 116.519 120.570 -0.015 0.000 3.095 114 I HA 0.613 4.783 4.170 -0.000 0.000 0.310 114 I C 0.086 176.198 176.117 -0.008 0.000 1.196 114 I CA -1.112 60.191 61.300 0.005 0.000 0.985 114 I CB 1.943 39.962 38.000 0.032 0.000 1.250 114 I HN -0.017 nan 8.210 nan 0.000 0.446 115 S N 1.458 117.163 115.700 0.009 0.000 2.592 115 S HA 0.272 4.741 4.470 -0.000 0.000 0.271 115 S C 0.969 175.521 174.600 -0.081 0.000 1.326 115 S CA -0.464 57.719 58.200 -0.029 0.000 1.024 115 S CB 1.421 64.642 63.200 0.035 0.000 0.921 115 S HN 0.516 nan 8.310 nan 0.000 0.527 116 V N 4.280 124.022 119.914 -0.287 0.000 2.594 116 V HA -0.112 4.007 4.120 -0.000 0.000 0.253 116 V C 2.552 178.584 176.094 -0.103 0.000 1.069 116 V CA 2.166 64.343 62.300 -0.205 0.000 1.082 116 V CB -1.037 30.551 31.823 -0.392 0.000 0.680 116 V HN 0.914 nan 8.190 nan 0.000 0.469 117 S N -0.020 115.578 115.700 -0.168 0.000 2.365 117 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 117 S C 1.650 176.326 174.600 0.127 0.000 1.039 117 S CA 1.719 59.990 58.200 0.118 0.000 1.033 117 S CB -0.371 62.974 63.200 0.241 0.000 0.887 117 S HN 0.639 nan 8.310 nan 0.000 0.447 118 D N -0.389 120.086 120.400 0.124 0.000 2.363 118 D HA 0.069 4.709 4.640 -0.000 0.000 0.226 118 D C 1.012 177.455 176.300 0.238 0.000 1.020 118 D CA 0.296 54.385 54.000 0.148 0.000 0.892 118 D CB -0.051 40.820 40.800 0.120 0.000 0.900 118 D HN 0.433 nan 8.370 nan 0.000 0.531 119 F N 0.184 120.169 119.950 0.058 0.000 2.749 119 F HA 0.166 4.693 4.527 -0.000 0.000 0.300 119 F C 1.437 177.309 175.800 0.120 0.000 1.103 119 F CA 0.085 58.138 58.000 0.088 0.000 1.342 119 F CB 0.489 39.537 39.000 0.082 0.000 1.098 119 F HN -0.176 nan 8.300 nan 0.000 0.586 120 L N -0.390 120.906 121.223 0.122 0.000 2.808 120 L HA 0.398 4.738 4.340 -0.000 0.000 0.246 120 L C 1.101 178.020 176.870 0.083 0.000 1.153 120 L CA 0.627 55.503 54.840 0.059 0.000 0.956 120 L CB 0.475 42.585 42.059 0.085 0.000 1.270 120 L HN 0.263 nan 8.230 nan 0.000 0.528 121 G N -0.613 108.238 108.800 0.085 0.000 2.159 121 G HA2 0.001 3.961 3.960 -0.000 0.000 0.170 121 G HA3 0.001 3.961 3.960 -0.000 0.000 0.170 121 G C 0.607 175.554 174.900 0.078 0.000 1.007 121 G CA -0.179 44.970 45.100 0.081 0.000 0.672 121 G HN 0.700 nan 8.290 nan 0.000 0.507 122 G N -0.494 108.360 108.800 0.090 0.000 2.593 122 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.237 122 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.237 122 G C -0.229 174.720 174.900 0.081 0.000 1.312 122 G CA 0.303 45.453 45.100 0.083 0.000 0.896 122 G HN 1.041 nan 8.290 nan 0.000 0.574 123 R N -1.334 119.205 120.500 0.065 0.000 2.740 123 R HA 0.605 4.945 4.340 -0.000 0.000 0.282 123 R C 0.538 176.860 176.300 0.037 0.000 0.969 123 R CA -0.526 55.607 56.100 0.056 0.000 0.918 123 R CB 2.097 32.429 30.300 0.054 0.000 1.175 123 R HN 0.352 nan 8.270 nan 0.000 0.464 124 V N 1.127 121.059 119.914 0.031 0.000 3.570 124 V HA 0.056 4.175 4.120 -0.000 0.000 0.257 124 V C 0.119 176.217 176.094 0.007 0.000 1.272 124 V CA 0.864 63.175 62.300 0.019 0.000 1.079 124 V CB -0.060 31.777 31.823 0.023 0.000 0.829 124 V HN 0.748 nan 8.190 nan 0.000 0.454 125 K N -0.946 119.456 120.400 0.003 0.000 2.555 125 K HA 0.488 4.808 4.320 -0.000 0.000 0.279 125 K C -0.505 176.077 176.600 -0.030 0.000 0.986 125 K CA -0.713 55.562 56.287 -0.021 0.000 0.880 125 K CB 1.759 34.244 32.500 -0.025 0.000 1.474 125 K HN -0.271 nan 8.250 nan 0.000 0.433 126 E N 0.683 120.842 120.200 -0.068 0.000 2.460 126 E HA 0.066 4.416 4.350 -0.000 0.000 0.200 126 E C -0.480 176.021 176.600 -0.164 0.000 1.011 126 E CA 0.581 56.940 56.400 -0.069 0.000 0.912 126 E CB 0.509 30.186 29.700 -0.037 0.000 0.953 126 E HN 0.601 nan 8.360 nan 0.000 0.494 127 K N 0.357 120.610 120.400 -0.244 0.000 2.575 127 K HA 0.544 4.864 4.320 -0.000 0.000 0.279 127 K C -0.720 175.811 176.600 -0.116 0.000 0.969 127 K CA -0.899 55.178 56.287 -0.351 0.000 0.868 127 K CB 1.638 33.595 32.500 -0.905 0.000 1.457 127 K HN -0.029 nan 8.250 nan 0.000 0.426 128 I N -1.355 119.209 120.570 -0.011 0.000 2.498 128 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 128 I C -0.946 175.254 176.117 0.138 0.000 1.032 128 I CA -0.967 60.386 61.300 0.087 0.000 1.073 128 I CB 2.103 40.128 38.000 0.042 0.000 1.251 128 I HN 0.576 nan 8.210 nan 0.000 0.426 129 K N 5.555 125.997 120.400 0.069 0.000 2.412 129 K HA 0.462 4.782 4.320 -0.000 0.000 0.281 129 K C -0.519 176.029 176.600 -0.087 0.000 1.027 129 K CA -0.126 56.012 56.287 -0.248 0.000 0.989 129 K CB 0.775 33.065 32.500 -0.351 0.000 0.935 129 K HN 0.628 nan 8.250 nan 0.000 0.475 130 V N 1.127 121.007 119.914 -0.056 0.000 3.164 130 V HA 0.741 4.860 4.120 -0.000 0.000 0.313 130 V C -0.587 175.508 176.094 0.001 0.000 1.188 130 V CA -0.945 61.379 62.300 0.040 0.000 1.058 130 V CB 1.241 33.178 31.823 0.191 0.000 1.110 130 V HN 0.995 nan 8.190 nan 0.000 0.453 131 C N -0.298 118.986 119.300 -0.026 0.000 2.802 131 C HA 0.795 5.255 4.460 -0.000 0.000 0.307 131 C C -0.720 174.151 174.990 -0.197 0.000 1.222 131 C CA -0.845 58.106 59.018 -0.110 0.000 1.580 131 C CB 0.758 28.439 27.740 -0.099 0.000 2.119 131 C HN 1.056 nan 8.230 nan 0.000 0.479 132 Y N 3.870 123.873 120.300 -0.494 0.000 2.313 132 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 132 Y C -2.036 173.730 175.900 -0.223 0.000 1.071 132 Y CA -1.778 56.007 58.100 -0.525 0.000 1.169 132 Y CB 1.435 39.413 38.460 -0.803 0.000 1.192 132 Y HN 0.634 nan 8.280 nan 0.000 0.487 133 P HA 0.242 nan 4.420 nan 0.000 0.279 133 P C -0.973 176.067 177.300 -0.434 0.000 1.239 133 P CA 0.105 62.903 63.100 -0.504 0.000 0.789 133 P CB 1.596 32.867 31.700 -0.715 0.000 0.933 134 I N 3.639 124.006 120.570 -0.339 0.000 2.420 134 I HA 0.271 4.441 4.170 -0.000 0.000 0.282 134 I C 0.300 176.209 176.117 -0.346 0.000 1.019 134 I CA -0.893 60.246 61.300 -0.267 0.000 1.130 134 I CB 0.554 38.439 38.000 -0.192 0.000 1.262 134 I HN 0.165 nan 8.210 nan 0.000 0.454 135 F N 4.715 124.633 119.950 -0.052 0.000 2.450 135 F HA 0.248 4.775 4.527 -0.000 0.000 0.339 135 F C 1.314 176.993 175.800 -0.201 0.000 1.146 135 F CA -0.518 57.423 58.000 -0.097 0.000 1.267 135 F CB 0.429 39.294 39.000 -0.224 0.000 1.178 135 F HN 0.461 nan 8.300 nan 0.000 0.585 136 R N 0.904 121.431 120.500 0.045 0.000 2.640 136 R HA 0.082 4.421 4.340 -0.000 0.000 0.270 136 R C -1.365 174.870 176.300 -0.109 0.000 1.024 136 R CA -0.314 55.782 56.100 -0.007 0.000 1.085 136 R CB -0.174 30.150 30.300 0.040 0.000 0.963 136 R HN 0.556 nan 8.270 nan 0.000 0.426 137 H N 1.820 120.828 119.070 -0.104 0.000 2.620 137 H HA 0.220 4.775 4.556 -0.000 0.000 0.313 137 H C 0.439 175.687 175.328 -0.134 0.000 1.075 137 H CA -0.587 55.409 56.048 -0.086 0.000 1.397 137 H CB 1.469 31.175 29.762 -0.094 0.000 1.446 137 H HN 0.558 nan 8.280 nan 0.000 0.493 138 R N 2.142 122.599 120.500 -0.073 0.000 2.254 138 R HA 0.175 4.515 4.340 -0.000 0.000 0.193 138 R C -0.544 175.287 176.300 -0.781 0.000 0.929 138 R CA 0.395 56.225 56.100 -0.449 0.000 1.038 138 R CB 0.605 30.558 30.300 -0.578 0.000 1.009 138 R HN 0.347 nan 8.270 nan 0.000 0.512 139 F N -1.723 118.240 119.950 0.020 0.000 2.599 139 F HA 0.268 4.795 4.527 -0.000 0.000 0.311 139 F C 1.161 176.993 175.800 0.054 0.000 1.076 139 F CA -0.911 57.103 58.000 0.022 0.000 0.937 139 F CB 1.909 40.914 39.000 0.008 0.000 1.282 139 F HN -0.305 nan 8.300 nan 0.000 0.460 140 S N 0.007 115.831 115.700 0.207 0.000 2.423 140 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 140 S C 1.628 176.314 174.600 0.143 0.000 1.014 140 S CA 1.295 59.570 58.200 0.125 0.000 0.965 140 S CB -0.308 62.938 63.200 0.077 0.000 0.785 140 S HN 0.742 nan 8.310 nan 0.000 0.495 141 E N 1.559 121.855 120.200 0.159 0.000 2.516 141 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 141 E C 0.793 177.466 176.600 0.122 0.000 1.069 141 E CA 0.532 56.996 56.400 0.107 0.000 0.876 141 E CB -0.284 29.447 29.700 0.051 0.000 0.843 141 E HN 0.604 nan 8.360 nan 0.000 0.530 142 E N 0.659 120.974 120.200 0.192 0.000 2.447 142 E HA 0.019 4.368 4.350 -0.000 0.000 0.195 142 E C 1.916 178.668 176.600 0.254 0.000 1.028 142 E CA 0.093 56.599 56.400 0.177 0.000 0.876 142 E CB 0.393 30.188 29.700 0.158 0.000 0.885 142 E HN 0.044 nan 8.360 nan 0.000 0.500 143 V N 1.436 121.547 119.914 0.328 0.000 2.233 143 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 143 V C 2.238 178.494 176.094 0.270 0.000 1.050 143 V CA 1.992 64.496 62.300 0.340 0.000 1.010 143 V CB -0.394 31.529 31.823 0.167 0.000 0.637 143 V HN 0.169 nan 8.190 nan 0.000 0.444 144 E N 0.677 120.975 120.200 0.165 0.000 2.065 144 E HA -0.218 4.131 4.350 -0.000 0.000 0.201 144 E C 2.440 179.117 176.600 0.128 0.000 1.016 144 E CA 2.095 58.569 56.400 0.123 0.000 0.818 144 E CB -0.627 29.120 29.700 0.078 0.000 0.749 144 E HN 0.559 nan 8.360 nan 0.000 0.453 145 S N 0.102 115.868 115.700 0.109 0.000 2.374 145 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 145 S C 1.742 176.405 174.600 0.105 0.000 1.037 145 S CA 1.491 59.743 58.200 0.087 0.000 1.024 145 S CB -0.545 62.691 63.200 0.060 0.000 0.861 145 S HN 0.382 nan 8.310 nan 0.000 0.456 146 N N 0.769 119.547 118.700 0.131 0.000 2.309 146 N HA 0.050 4.790 4.740 -0.000 0.000 0.182 146 N C 1.546 177.226 175.510 0.283 0.000 1.018 146 N CA 0.617 53.749 53.050 0.136 0.000 0.876 146 N CB -0.189 38.297 38.487 -0.002 0.000 0.972 146 N HN 0.287 nan 8.380 nan 0.000 0.434 147 L N 0.622 122.034 121.223 0.316 0.000 2.156 147 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 147 L C 1.471 178.440 176.870 0.165 0.000 1.095 147 L CA 0.833 55.823 54.840 0.250 0.000 0.770 147 L CB -0.224 41.945 42.059 0.184 0.000 0.914 147 L HN 0.168 nan 8.230 nan 0.000 0.439 148 D N -0.386 120.091 120.400 0.128 0.000 2.144 148 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 148 D C 2.337 178.673 176.300 0.060 0.000 0.978 148 D CA 1.016 55.071 54.000 0.093 0.000 0.833 148 D CB -0.091 40.751 40.800 0.069 0.000 0.961 148 D HN 0.106 nan 8.370 nan 0.000 0.470 149 V N 0.987 120.932 119.914 0.051 0.000 2.287 149 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 149 V C 2.715 178.786 176.094 -0.039 0.000 1.053 149 V CA 1.112 63.418 62.300 0.010 0.000 1.027 149 V CB -0.534 31.328 31.823 0.064 0.000 0.646 149 V HN 0.053 nan 8.190 nan 0.000 0.447 150 V N -0.065 119.778 119.914 -0.118 0.000 2.295 150 V HA -0.302 3.817 4.120 -0.000 0.000 0.246 150 V C 2.565 178.528 176.094 -0.219 0.000 1.049 150 V CA 2.513 64.547 62.300 -0.444 0.000 1.024 150 V CB -0.783 30.587 31.823 -0.754 0.000 0.648 150 V HN 0.493 nan 8.190 nan 0.000 0.447 151 R N -0.130 120.367 120.500 -0.005 0.000 2.083 151 R HA -0.246 4.094 4.340 -0.000 0.000 0.237 151 R C 2.432 178.799 176.300 0.111 0.000 1.137 151 R CA 2.266 58.482 56.100 0.192 0.000 0.951 151 R CB -0.363 30.097 30.300 0.267 0.000 0.851 151 R HN 0.640 nan 8.270 nan 0.000 0.434 152 Q N -0.207 119.628 119.800 0.057 0.000 2.046 152 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 152 Q C 1.439 177.454 176.000 0.025 0.000 0.975 152 Q CA 1.464 57.284 55.803 0.027 0.000 0.836 152 Q CB 0.167 28.896 28.738 -0.015 0.000 0.896 152 Q HN 0.108 nan 8.270 nan 0.000 0.428 153 K N 0.493 120.898 120.400 0.007 0.000 2.148 153 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 153 K C 2.034 178.754 176.600 0.200 0.000 1.050 153 K CA 0.585 56.894 56.287 0.037 0.000 0.942 153 K CB -0.560 31.817 32.500 -0.206 0.000 0.724 153 K HN 0.245 nan 8.250 nan 0.000 0.446 154 L N 1.886 123.246 121.223 0.228 0.000 2.046 154 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 154 L C 2.166 179.102 176.870 0.110 0.000 1.077 154 L CA 1.842 56.792 54.840 0.182 0.000 0.747 154 L CB -0.480 41.651 42.059 0.120 0.000 0.896 154 L HN 0.227 nan 8.230 nan 0.000 0.432 155 E N -0.981 119.280 120.200 0.101 0.000 2.204 155 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 155 E C 1.959 178.588 176.600 0.049 0.000 0.990 155 E CA 1.076 57.520 56.400 0.074 0.000 0.821 155 E CB -0.012 29.730 29.700 0.070 0.000 0.750 155 E HN 0.678 nan 8.360 nan 0.000 0.477 156 Q N -1.551 118.284 119.800 0.058 0.000 2.444 156 Q HA 0.095 4.434 4.340 -0.000 0.000 0.206 156 Q C 0.978 176.939 176.000 -0.065 0.000 0.948 156 Q CA 0.475 56.300 55.803 0.036 0.000 0.946 156 Q CB 0.944 29.744 28.738 0.105 0.000 1.027 156 Q HN 0.437 nan 8.270 nan 0.000 0.513 157 G N 0.064 108.818 108.800 -0.077 0.000 2.231 157 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 157 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 157 G C -0.198 174.515 174.900 -0.311 0.000 0.996 157 G CA -0.731 44.252 45.100 -0.196 0.000 0.645 157 G HN 0.256 nan 8.290 nan 0.000 0.498 158 F N 3.181 123.062 119.950 -0.114 0.000 2.423 158 F HA 0.363 4.890 4.527 -0.000 0.000 0.356 158 F C 1.340 176.966 175.800 -0.290 0.000 1.170 158 F CA -0.104 57.733 58.000 -0.271 0.000 1.163 158 F CB 0.955 39.685 39.000 -0.451 0.000 1.318 158 F HN 0.180 nan 8.300 nan 0.000 0.569 159 D N 0.987 121.343 120.400 -0.073 0.000 2.339 159 D HA 0.029 4.669 4.640 -0.000 0.000 0.217 159 D C 0.128 176.442 176.300 0.023 0.000 1.050 159 D CA 0.502 54.516 54.000 0.024 0.000 0.856 159 D CB 0.131 40.943 40.800 0.020 0.000 0.922 159 D HN 0.167 nan 8.370 nan 0.000 0.518 160 V N 0.648 120.463 119.914 -0.164 0.000 2.604 160 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 160 V C -0.717 175.180 176.094 -0.327 0.000 1.043 160 V CA -0.785 61.458 62.300 -0.095 0.000 0.888 160 V CB 1.483 33.252 31.823 -0.090 0.000 0.995 160 V HN -0.072 nan 8.190 nan 0.000 0.429 161 F N 2.523 122.476 119.950 0.005 0.000 2.664 161 F HA 0.833 5.360 4.527 -0.000 0.000 0.329 161 F C 0.175 175.950 175.800 -0.042 0.000 1.090 161 F CA -1.095 56.907 58.000 0.003 0.000 0.978 161 F CB 2.015 41.037 39.000 0.037 0.000 1.378 161 F HN 0.481 nan 8.300 nan 0.000 0.495 162 R N 0.777 121.346 120.500 0.114 0.000 2.725 162 R HA 0.839 5.179 4.340 -0.000 0.000 0.277 162 R C -2.313 173.941 176.300 -0.076 0.000 0.987 162 R CA -0.987 55.087 56.100 -0.042 0.000 0.901 162 R CB 2.203 32.390 30.300 -0.188 0.000 1.207 162 R HN 0.582 nan 8.270 nan 0.000 0.463 163 L N 2.186 123.371 121.223 -0.063 0.000 2.356 163 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 163 L C -1.585 175.162 176.870 -0.207 0.000 0.996 163 L CA -0.753 54.039 54.840 -0.081 0.000 0.822 163 L CB 1.483 43.591 42.059 0.081 0.000 1.256 163 L HN 0.613 nan 8.230 nan 0.000 0.413 164 Y N 4.727 124.936 120.300 -0.152 0.000 2.336 164 Y HA 0.544 5.094 4.550 -0.000 0.000 0.335 164 Y C 0.496 176.288 175.900 -0.181 0.000 1.046 164 Y CA 0.132 58.147 58.100 -0.142 0.000 1.198 164 Y CB 1.262 39.668 38.460 -0.090 0.000 1.182 164 Y HN 0.542 nan 8.280 nan 0.000 0.502 165 V N -0.335 119.476 119.914 -0.171 0.000 3.119 165 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 165 V C 0.451 176.393 176.094 -0.254 0.000 1.259 165 V CA -0.252 61.873 62.300 -0.292 0.000 1.067 165 V CB 1.503 32.987 31.823 -0.565 0.000 1.123 165 V HN 0.859 nan 8.190 nan 0.000 0.463 166 G N 0.330 109.044 108.800 -0.143 0.000 2.436 166 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.204 166 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.204 166 G C 0.672 175.621 174.900 0.081 0.000 1.026 166 G CA 0.503 45.664 45.100 0.102 0.000 0.658 166 G HN 0.865 nan 8.290 nan 0.000 0.499 167 K N 0.330 120.738 120.400 0.014 0.000 2.062 167 K HA 0.151 4.471 4.320 -0.000 0.000 0.205 167 K C 0.811 177.368 176.600 -0.071 0.000 1.051 167 K CA 1.312 57.580 56.287 -0.031 0.000 0.941 167 K CB 0.057 32.499 32.500 -0.096 0.000 0.719 167 K HN 0.324 nan 8.250 nan 0.000 0.440 168 N N 0.292 118.944 118.700 -0.080 0.000 2.640 168 N HA 0.101 4.841 4.740 -0.000 0.000 0.262 168 N C 0.128 175.599 175.510 -0.065 0.000 1.174 168 N CA -0.027 52.969 53.050 -0.090 0.000 0.791 168 N CB 0.527 38.929 38.487 -0.143 0.000 1.279 168 N HN -0.053 nan 8.380 nan 0.000 0.535 169 L N 0.866 122.066 121.223 -0.037 0.000 2.127 169 L HA -0.158 4.181 4.340 -0.000 0.000 0.211 169 L C 1.287 178.128 176.870 -0.048 0.000 1.089 169 L CA 1.080 55.900 54.840 -0.033 0.000 0.757 169 L CB -0.036 42.026 42.059 0.005 0.000 0.899 169 L HN 0.426 nan 8.230 nan 0.000 0.434 170 D N 0.267 120.642 120.400 -0.042 0.000 2.097 170 D HA -0.156 4.483 4.640 -0.000 0.000 0.195 170 D C 2.237 178.497 176.300 -0.068 0.000 0.989 170 D CA 1.582 55.559 54.000 -0.039 0.000 0.827 170 D CB 0.031 40.817 40.800 -0.025 0.000 0.966 170 D HN 0.337 nan 8.370 nan 0.000 0.456 171 A N 1.449 124.219 122.820 -0.083 0.000 1.898 171 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 171 A C 1.835 179.273 177.584 -0.244 0.000 1.181 171 A CA 1.600 53.559 52.037 -0.131 0.000 0.620 171 A CB -0.346 18.611 19.000 -0.073 0.000 0.819 171 A HN 0.025 nan 8.150 nan 0.000 0.442 172 D N -0.448 119.836 120.400 -0.194 0.000 2.092 172 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 172 D C 1.852 178.031 176.300 -0.201 0.000 0.994 172 D CA 1.680 55.551 54.000 -0.216 0.000 0.828 172 D CB -0.476 40.206 40.800 -0.196 0.000 0.963 172 D HN 0.720 nan 8.370 nan 0.000 0.450 173 E N 0.523 120.627 120.200 -0.160 0.000 2.150 173 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 173 E C 1.928 178.393 176.600 -0.225 0.000 0.985 173 E CA 0.677 56.985 56.400 -0.154 0.000 0.814 173 E CB 0.132 29.824 29.700 -0.012 0.000 0.752 173 E HN 0.288 nan 8.360 nan 0.000 0.466 174 E N -0.386 119.716 120.200 -0.163 0.000 2.072 174 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 174 E C 1.827 178.316 176.600 -0.186 0.000 0.985 174 E CA 0.893 57.206 56.400 -0.146 0.000 0.801 174 E CB -0.174 29.470 29.700 -0.093 0.000 0.750 174 E HN 0.270 nan 8.360 nan 0.000 0.452 175 F N 1.519 121.251 119.950 -0.363 0.000 2.046 175 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 175 F C 2.008 177.620 175.800 -0.313 0.000 1.123 175 F CA 1.542 59.339 58.000 -0.339 0.000 1.199 175 F CB -0.484 38.229 39.000 -0.478 0.000 0.972 175 F HN -0.015 nan 8.300 nan 0.000 0.474 176 L N -0.521 120.436 121.223 -0.444 0.000 2.081 176 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 176 L C 2.777 179.159 176.870 -0.814 0.000 1.080 176 L CA 1.689 56.151 54.840 -0.629 0.000 0.754 176 L CB -1.100 40.593 42.059 -0.610 0.000 0.893 176 L HN 0.302 nan 8.230 nan 0.000 0.433 177 S N -0.558 114.615 115.700 -0.878 0.000 2.355 177 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 177 S C 2.240 176.662 174.600 -0.297 0.000 1.031 177 S CA 0.886 58.734 58.200 -0.587 0.000 0.993 177 S CB -0.044 62.970 63.200 -0.311 0.000 0.859 177 S HN 0.271 nan 8.310 nan 0.000 0.453 178 R N 0.794 121.115 120.500 -0.298 0.000 2.083 178 R HA -0.024 4.316 4.340 -0.000 0.000 0.237 178 R C 2.357 178.532 176.300 -0.209 0.000 1.137 178 R CA 1.355 57.326 56.100 -0.216 0.000 0.951 178 R CB -1.595 28.594 30.300 -0.186 0.000 0.851 178 R HN 0.416 nan 8.270 nan 0.000 0.434 179 V N 1.758 121.467 119.914 -0.342 0.000 2.252 179 V HA -0.292 3.827 4.120 -0.000 0.000 0.249 179 V C 2.618 178.723 176.094 0.018 0.000 1.056 179 V CA 2.136 64.342 62.300 -0.158 0.000 1.022 179 V CB -0.541 30.997 31.823 -0.475 0.000 0.641 179 V HN 0.365 nan 8.190 nan 0.000 0.445 180 K N -0.137 120.219 120.400 -0.073 0.000 2.103 180 K HA -0.295 4.025 4.320 -0.000 0.000 0.207 180 K C 2.153 178.761 176.600 0.013 0.000 1.048 180 K CA 2.103 58.403 56.287 0.021 0.000 0.930 180 K CB -0.119 32.428 32.500 0.077 0.000 0.716 180 K HN 0.490 nan 8.250 nan 0.000 0.444 181 E N 1.061 121.239 120.200 -0.037 0.000 2.047 181 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 181 E C 1.784 178.312 176.600 -0.120 0.000 0.987 181 E CA 1.802 58.167 56.400 -0.059 0.000 0.799 181 E CB -0.045 29.612 29.700 -0.072 0.000 0.752 181 E HN 0.425 nan 8.360 nan 0.000 0.449 182 E N -1.745 118.330 120.200 -0.209 0.000 2.122 182 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 182 E C 1.001 177.226 176.600 -0.624 0.000 0.977 182 E CA 0.739 56.854 56.400 -0.475 0.000 0.820 182 E CB 0.001 29.257 29.700 -0.740 0.000 0.770 182 E HN 0.361 nan 8.360 nan 0.000 0.462 183 F N -0.705 119.203 119.950 -0.069 0.000 2.678 183 F HA 0.346 4.873 4.527 -0.000 0.000 0.305 183 F C 1.549 177.336 175.800 -0.021 0.000 1.090 183 F CA 0.202 58.177 58.000 -0.043 0.000 1.272 183 F CB 0.629 39.597 39.000 -0.053 0.000 1.060 183 F HN 0.165 nan 8.300 nan 0.000 0.576 184 G N 1.576 110.438 108.800 0.103 0.000 2.793 184 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.334 184 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.334 184 G C 1.238 176.196 174.900 0.097 0.000 1.186 184 G CA 1.135 46.281 45.100 0.077 0.000 0.960 184 G HN 0.582 nan 8.290 nan 0.000 0.562 185 S N -0.014 115.741 115.700 0.092 0.000 2.629 185 S HA 0.353 4.823 4.470 -0.000 0.000 0.236 185 S C 1.662 176.317 174.600 0.091 0.000 1.010 185 S CA 0.762 59.011 58.200 0.083 0.000 0.981 185 S CB 0.613 63.850 63.200 0.063 0.000 0.919 185 S HN 0.679 nan 8.310 nan 0.000 0.514 186 R N 1.329 121.904 120.500 0.123 0.000 2.120 186 R HA 0.062 4.401 4.340 -0.000 0.000 0.234 186 R C 0.845 177.208 176.300 0.105 0.000 1.123 186 R CA 1.331 57.507 56.100 0.127 0.000 0.975 186 R CB -0.346 30.069 30.300 0.191 0.000 0.866 186 R HN 0.556 nan 8.270 nan 0.000 0.446 187 V N -1.415 118.551 119.914 0.088 0.000 2.628 187 V HA 0.537 4.656 4.120 -0.000 0.000 0.306 187 V C -0.541 175.600 176.094 0.079 0.000 1.045 187 V CA -1.177 61.159 62.300 0.061 0.000 0.905 187 V CB 2.203 33.942 31.823 -0.140 0.000 0.997 187 V HN 0.016 nan 8.190 nan 0.000 0.436 188 R N 3.275 123.850 120.500 0.125 0.000 2.637 188 R HA 0.728 5.068 4.340 -0.000 0.000 0.291 188 R C -1.602 174.782 176.300 0.140 0.000 0.963 188 R CA -0.772 55.384 56.100 0.094 0.000 0.901 188 R CB 2.201 32.534 30.300 0.055 0.000 1.160 188 R HN 0.715 nan 8.270 nan 0.000 0.457 189 I N 3.596 124.219 120.570 0.088 0.000 2.428 189 I HA 0.111 4.281 4.170 -0.000 0.000 0.279 189 I C 0.936 177.021 176.117 -0.054 0.000 1.040 189 I CA -0.452 60.908 61.300 0.101 0.000 1.171 189 I CB 1.364 39.477 38.000 0.188 0.000 1.312 189 I HN 0.551 nan 8.210 nan 0.000 0.470 190 K N 2.503 122.871 120.400 -0.053 0.000 2.365 190 K HA 0.135 4.455 4.320 -0.000 0.000 0.199 190 K C 0.584 177.057 176.600 -0.212 0.000 1.045 190 K CA 0.494 56.714 56.287 -0.112 0.000 0.962 190 K CB 0.264 32.731 32.500 -0.056 0.000 0.759 190 K HN 0.392 nan 8.250 nan 0.000 0.469 191 S N -0.704 114.852 115.700 -0.241 0.000 2.537 191 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 191 S C -2.026 172.465 174.600 -0.181 0.000 1.142 191 S CA -0.967 57.064 58.200 -0.282 0.000 0.870 191 S CB 0.642 63.724 63.200 -0.196 0.000 1.112 191 S HN 0.142 nan 8.310 nan 0.000 0.466 192 Y N 2.232 122.429 120.300 -0.171 0.000 2.345 192 Y HA 0.447 4.997 4.550 -0.000 0.000 0.331 192 Y C -0.001 175.743 175.900 -0.260 0.000 0.959 192 Y CA -1.513 56.445 58.100 -0.237 0.000 1.204 192 Y CB 1.192 39.534 38.460 -0.198 0.000 1.135 192 Y HN 0.609 nan 8.280 nan 0.000 0.477 193 D N 2.952 123.230 120.400 -0.204 0.000 2.329 193 D HA 0.192 4.832 4.640 -0.000 0.000 0.232 193 D C -0.001 176.220 176.300 -0.131 0.000 1.088 193 D CA -0.228 53.669 54.000 -0.172 0.000 0.835 193 D CB 0.641 41.200 40.800 -0.402 0.000 1.078 193 D HN 0.385 nan 8.370 nan 0.000 0.495 194 F N 1.266 121.236 119.950 0.033 0.000 2.743 194 F HA -0.008 4.518 4.527 -0.000 0.000 0.297 194 F C 1.688 177.527 175.800 0.065 0.000 1.131 194 F CA -0.099 57.936 58.000 0.059 0.000 1.426 194 F CB 0.103 39.131 39.000 0.046 0.000 1.116 194 F HN 0.315 nan 8.300 nan 0.000 0.583 195 S N 0.774 116.566 115.700 0.153 0.000 3.581 195 S HA -0.283 4.186 4.470 -0.000 0.000 0.354 195 S C 0.016 174.658 174.600 0.070 0.000 1.059 195 S CA 0.774 59.021 58.200 0.078 0.000 1.060 195 S CB -2.140 61.217 63.200 0.262 0.000 0.908 195 S HN 0.691 nan 8.310 nan 0.000 0.475 196 H N -3.278 115.936 119.070 0.239 0.000 3.010 196 H HA -0.200 4.356 4.556 -0.000 0.000 0.272 196 H C 1.086 176.510 175.328 0.160 0.000 1.151 196 H CA 1.433 57.586 56.048 0.174 0.000 1.159 196 H CB -2.050 27.790 29.762 0.130 0.000 1.295 196 H HN 0.538 nan 8.280 nan 0.000 0.344 197 L N -0.113 121.266 121.223 0.260 0.000 2.156 197 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 197 L C 1.372 178.343 176.870 0.167 0.000 1.095 197 L CA 1.004 55.972 54.840 0.214 0.000 0.770 197 L CB 0.077 42.267 42.059 0.219 0.000 0.914 197 L HN 0.039 nan 8.230 nan 0.000 0.439 198 L N -0.257 121.059 121.223 0.155 0.000 2.330 198 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 198 L C -0.328 176.569 176.870 0.045 0.000 1.013 198 L CA -1.083 53.802 54.840 0.076 0.000 0.816 198 L CB 1.373 43.453 42.059 0.035 0.000 1.287 198 L HN 0.104 nan 8.230 nan 0.000 0.435 199 N N 0.222 118.929 118.700 0.012 0.000 2.444 199 N HA -0.036 4.703 4.740 -0.000 0.000 0.255 199 N C 0.913 176.425 175.510 0.003 0.000 1.255 199 N CA -0.647 52.407 53.050 0.007 0.000 0.933 199 N CB 0.478 38.922 38.487 -0.071 0.000 1.143 199 N HN 0.826 nan 8.380 nan 0.000 0.453 200 W N 1.113 122.388 121.300 -0.043 0.000 2.342 200 W HA -0.163 4.497 4.660 -0.000 0.000 0.297 200 W C 0.547 177.038 176.519 -0.046 0.000 1.213 200 W CA 0.772 58.077 57.345 -0.067 0.000 1.251 200 W CB -0.559 28.868 29.460 -0.054 0.000 1.136 200 W HN 0.487 nan 8.180 nan 0.000 0.526 201 K N 0.526 120.537 120.400 -0.650 0.000 2.057 201 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 201 K C 1.682 178.177 176.600 -0.175 0.000 1.050 201 K CA 1.896 57.842 56.287 -0.569 0.000 0.935 201 K CB -0.343 31.677 32.500 -0.801 0.000 0.715 201 K HN -0.016 nan 8.250 nan 0.000 0.439 202 D N 0.668 120.968 120.400 -0.167 0.000 2.144 202 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 202 D C 1.821 178.076 176.300 -0.076 0.000 0.978 202 D CA 1.075 55.022 54.000 -0.088 0.000 0.833 202 D CB -0.055 40.706 40.800 -0.065 0.000 0.961 202 D HN 0.171 nan 8.370 nan 0.000 0.470 203 A N 0.569 123.306 122.820 -0.138 0.000 1.933 203 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 203 A C 2.029 179.529 177.584 -0.140 0.000 1.175 203 A CA 1.879 53.695 52.037 -0.369 0.000 0.628 203 A CB -0.851 17.853 19.000 -0.494 0.000 0.814 203 A HN 0.275 nan 8.150 nan 0.000 0.444 204 H N -0.020 119.014 119.070 -0.061 0.000 2.352 204 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 204 H C 2.246 177.591 175.328 0.029 0.000 1.097 204 H CA 2.025 58.094 56.048 0.035 0.000 1.311 204 H CB -0.066 29.766 29.762 0.116 0.000 1.377 204 H HN 0.307 nan 8.280 nan 0.000 0.504 205 R N 0.100 120.556 120.500 -0.074 0.000 2.073 205 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 205 R C 2.520 178.797 176.300 -0.039 0.000 1.134 205 R CA 1.123 57.155 56.100 -0.113 0.000 0.952 205 R CB -0.945 29.323 30.300 -0.054 0.000 0.850 205 R HN 0.463 nan 8.270 nan 0.000 0.433 206 A N 1.343 124.183 122.820 0.034 0.000 1.877 206 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 206 A C 2.324 180.029 177.584 0.201 0.000 1.186 206 A CA 1.242 53.371 52.037 0.154 0.000 0.620 206 A CB -0.552 18.653 19.000 0.341 0.000 0.822 206 A HN 0.194 nan 8.150 nan 0.000 0.443 207 I N -0.550 120.139 120.570 0.199 0.000 2.208 207 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 207 I C 2.565 178.771 176.117 0.147 0.000 1.097 207 I CA 1.927 63.372 61.300 0.242 0.000 1.363 207 I CB -0.249 37.883 38.000 0.220 0.000 1.051 207 I HN 0.387 nan 8.210 nan 0.000 0.413 208 K N 1.465 121.878 120.400 0.021 0.000 2.063 208 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 208 K C 2.341 178.953 176.600 0.020 0.000 1.048 208 K CA 1.675 57.951 56.287 -0.019 0.000 0.928 208 K CB -0.027 32.373 32.500 -0.168 0.000 0.713 208 K HN 0.382 nan 8.250 nan 0.000 0.442 209 R N 0.153 120.667 120.500 0.025 0.000 2.080 209 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 209 R C 2.280 178.620 176.300 0.067 0.000 1.107 209 R CA 0.860 56.978 56.100 0.030 0.000 0.980 209 R CB -0.593 29.723 30.300 0.026 0.000 0.879 209 R HN 0.128 nan 8.270 nan 0.000 0.439 210 L N 2.135 123.410 121.223 0.087 0.000 2.093 210 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 210 L C 2.206 179.192 176.870 0.194 0.000 1.085 210 L CA 1.740 56.624 54.840 0.073 0.000 0.755 210 L CB -0.714 41.272 42.059 -0.121 0.000 0.904 210 L HN 0.431 nan 8.230 nan 0.000 0.435 211 T N -3.704 110.977 114.554 0.212 0.000 3.228 211 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 211 T C 1.568 176.348 174.700 0.133 0.000 1.171 211 T CA 0.260 62.490 62.100 0.217 0.000 1.056 211 T CB -0.204 68.801 68.868 0.229 0.000 0.938 211 T HN 0.091 nan 8.240 nan 0.000 0.539 212 K N 0.503 120.913 120.400 0.017 0.000 2.288 212 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 212 K C -0.416 175.995 176.600 -0.314 0.000 1.048 212 K CA 0.550 56.722 56.287 -0.191 0.000 0.956 212 K CB -0.085 32.198 32.500 -0.363 0.000 0.746 212 K HN 0.573 nan 8.250 nan 0.000 0.461 213 Y N 0.857 121.209 120.300 0.085 0.000 2.417 213 Y HA 0.180 4.729 4.550 -0.000 0.000 0.336 213 Y C -0.155 175.824 175.900 0.132 0.000 0.961 213 Y CA -1.411 56.742 58.100 0.088 0.000 1.215 213 Y CB 1.048 39.545 38.460 0.061 0.000 1.120 213 Y HN -0.155 nan 8.280 nan 0.000 0.499 214 D N 5.060 125.577 120.400 0.195 0.000 2.462 214 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 214 D C -1.011 175.354 176.300 0.108 0.000 1.117 214 D CA -0.226 53.849 54.000 0.125 0.000 0.900 214 D CB 0.621 41.509 40.800 0.147 0.000 1.039 214 D HN 0.580 nan 8.370 nan 0.000 0.516 215 L N 3.117 124.395 121.223 0.092 0.000 2.589 215 L HA 0.386 4.726 4.340 -0.000 0.000 0.244 215 L C 1.310 178.203 176.870 0.037 0.000 1.159 215 L CA -0.644 54.241 54.840 0.075 0.000 1.074 215 L CB 0.773 42.882 42.059 0.084 0.000 1.391 215 L HN 0.623 nan 8.230 nan 0.000 0.423 216 G N 1.447 110.269 108.800 0.037 0.000 2.246 216 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 216 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 216 G C -0.131 174.757 174.900 -0.019 0.000 1.055 216 G CA -0.225 44.890 45.100 0.025 0.000 0.851 216 G HN 0.416 nan 8.290 nan 0.000 0.500 217 L N -0.229 120.952 121.223 -0.070 0.000 2.499 217 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 217 L C 1.195 178.017 176.870 -0.082 0.000 1.195 217 L CA 1.055 55.755 54.840 -0.233 0.000 0.882 217 L CB 0.468 42.220 42.059 -0.512 0.000 1.133 217 L HN 0.390 nan 8.230 nan 0.000 0.483 218 E N 5.033 125.175 120.200 -0.096 0.000 2.330 218 E HA 0.190 4.540 4.350 -0.000 0.000 0.200 218 E C -0.244 176.352 176.600 -0.007 0.000 0.922 218 E CA 0.517 56.941 56.400 0.040 0.000 0.935 218 E CB 0.388 30.144 29.700 0.093 0.000 0.917 218 E HN 0.750 nan 8.360 nan 0.000 0.491 219 M N -0.753 118.768 119.600 -0.131 0.000 2.833 219 M HA 0.416 4.895 4.480 -0.000 0.000 0.270 219 M C -1.915 174.291 176.300 -0.158 0.000 1.209 219 M CA -0.894 54.332 55.300 -0.123 0.000 0.826 219 M CB 1.923 34.416 32.600 -0.177 0.000 1.657 219 M HN -0.298 nan 8.290 nan 0.000 0.492 220 I N 1.570 122.103 120.570 -0.062 0.000 2.389 220 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 220 I C -0.699 175.429 176.117 0.018 0.000 0.999 220 I CA 0.000 61.320 61.300 0.033 0.000 1.129 220 I CB 1.543 39.630 38.000 0.145 0.000 1.288 220 I HN 0.857 nan 8.210 nan 0.000 0.444 221 E N 3.572 123.790 120.200 0.030 0.000 2.191 221 E HA 0.389 4.739 4.350 -0.000 0.000 0.274 221 E C -0.067 176.553 176.600 0.033 0.000 0.948 221 E CA -0.364 56.014 56.400 -0.036 0.000 0.802 221 E CB 1.085 30.713 29.700 -0.121 0.000 1.137 221 E HN 0.559 nan 8.360 nan 0.000 0.397 222 S N 3.462 119.130 115.700 -0.052 0.000 3.491 222 S HA -0.103 4.366 4.470 -0.000 0.000 0.371 222 S C -1.903 172.718 174.600 0.034 0.000 0.980 222 S CA 0.643 58.783 58.200 -0.100 0.000 1.204 222 S CB -0.885 62.013 63.200 -0.504 0.000 0.915 222 S HN 0.619 nan 8.310 nan 0.000 0.482 223 P HA 0.380 nan 4.420 nan 0.000 0.256 223 P C 0.149 177.427 177.300 -0.036 0.000 1.335 223 P CA 0.572 63.628 63.100 -0.073 0.000 0.808 223 P CB -0.071 31.564 31.700 -0.108 0.000 1.305 224 A N -0.354 122.520 122.820 0.090 0.000 2.593 224 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 224 A C -3.103 174.618 177.584 0.228 0.000 1.126 224 A CA -2.057 50.068 52.037 0.146 0.000 0.695 224 A CB 0.590 19.670 19.000 0.133 0.000 1.290 224 A HN -0.205 nan 8.150 nan 0.000 0.414 225 P HA 0.198 nan 4.420 nan 0.000 0.270 225 P C -0.623 176.749 177.300 0.120 0.000 1.223 225 P CA -0.121 63.075 63.100 0.159 0.000 0.785 225 P CB 0.328 32.080 31.700 0.086 0.000 0.923 226 R N 2.705 123.196 120.500 -0.015 0.000 2.538 226 R HA -0.011 4.329 4.340 -0.000 0.000 0.282 226 R C 0.549 176.846 176.300 -0.006 0.000 1.009 226 R CA 0.361 56.402 56.100 -0.099 0.000 1.063 226 R CB -0.564 29.507 30.300 -0.383 0.000 0.945 226 R HN 0.559 nan 8.270 nan 0.000 0.414 227 N N 0.751 119.499 118.700 0.080 0.000 2.753 227 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 227 N C -0.596 174.342 175.510 -0.952 0.000 1.097 227 N CA 1.344 54.107 53.050 -0.479 0.000 0.786 227 N CB -0.800 37.559 38.487 -0.215 0.000 1.137 227 N HN 0.664 nan 8.380 nan 0.000 0.566 228 D N 0.326 120.470 120.400 -0.428 0.000 2.619 228 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 228 D C 1.006 177.191 176.300 -0.191 0.000 1.133 228 D CA -0.511 53.326 54.000 -0.273 0.000 1.017 228 D CB -0.471 40.309 40.800 -0.034 0.000 1.077 228 D HN 0.052 nan 8.370 nan 0.000 0.503 229 F N 0.567 120.535 119.950 0.030 0.000 2.134 229 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 229 F C 2.051 177.841 175.800 -0.016 0.000 1.097 229 F CA 0.594 58.590 58.000 -0.007 0.000 1.264 229 F CB -0.528 38.464 39.000 -0.013 0.000 1.001 229 F HN 0.241 nan 8.300 nan 0.000 0.479 230 D N 0.135 120.613 120.400 0.129 0.000 2.117 230 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 230 D C 2.576 178.818 176.300 -0.097 0.000 0.987 230 D CA 1.539 55.569 54.000 0.051 0.000 0.829 230 D CB -0.933 39.897 40.800 0.051 0.000 0.961 230 D HN 0.352 nan 8.370 nan 0.000 0.460 231 G N 0.856 109.580 108.800 -0.126 0.000 2.418 231 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.217 231 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.217 231 G C 1.846 176.510 174.900 -0.393 0.000 1.158 231 G CA 0.237 45.098 45.100 -0.400 0.000 0.771 231 G HN 0.231 nan 8.290 nan 0.000 0.545 232 L N -0.996 120.153 121.223 -0.123 0.000 2.017 232 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 232 L C 2.580 179.368 176.870 -0.137 0.000 1.073 232 L CA 1.399 56.187 54.840 -0.087 0.000 0.745 232 L CB -0.501 41.562 42.059 0.007 0.000 0.894 232 L HN 0.294 nan 8.230 nan 0.000 0.432 233 Y N 0.725 120.903 120.300 -0.203 0.000 2.145 233 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 233 Y C 2.793 178.509 175.900 -0.306 0.000 1.145 233 Y CA 1.589 59.568 58.100 -0.202 0.000 1.148 233 Y CB -0.187 38.186 38.460 -0.145 0.000 0.981 233 Y HN 0.166 nan 8.280 nan 0.000 0.507 234 Q N -0.343 119.118 119.800 -0.565 0.000 2.124 234 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 234 Q C 2.337 177.874 176.000 -0.772 0.000 0.977 234 Q CA 1.395 56.702 55.803 -0.827 0.000 0.850 234 Q CB -0.833 27.101 28.738 -1.340 0.000 0.901 234 Q HN 0.490 nan 8.270 nan 0.000 0.429 235 L N 0.931 121.757 121.223 -0.662 0.000 2.141 235 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 235 L C 2.411 179.129 176.870 -0.253 0.000 1.094 235 L CA 1.525 56.163 54.840 -0.338 0.000 0.763 235 L CB -0.458 41.510 42.059 -0.152 0.000 0.908 235 L HN 0.099 nan 8.230 nan 0.000 0.437 236 R N -1.259 119.061 120.500 -0.300 0.000 2.120 236 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 236 R C 1.954 178.090 176.300 -0.274 0.000 1.123 236 R CA 1.239 57.194 56.100 -0.242 0.000 0.975 236 R CB -0.099 30.057 30.300 -0.239 0.000 0.866 236 R HN 0.293 nan 8.270 nan 0.000 0.446 237 L N 0.609 121.589 121.223 -0.406 0.000 2.270 237 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 237 L C 1.670 178.410 176.870 -0.217 0.000 1.104 237 L CA 1.646 56.281 54.840 -0.342 0.000 0.804 237 L CB -0.010 41.775 42.059 -0.456 0.000 0.937 237 L HN 0.014 nan 8.230 nan 0.000 0.450 238 K N -1.705 118.564 120.400 -0.219 0.000 2.367 238 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 238 K C -0.062 176.534 176.600 -0.007 0.000 1.027 238 K CA 0.152 56.354 56.287 -0.142 0.000 1.075 238 K CB 0.352 32.659 32.500 -0.322 0.000 0.845 238 K HN 0.165 nan 8.250 nan 0.000 0.529 239 T N 0.980 115.525 114.554 -0.016 0.000 2.797 239 T HA 0.131 4.481 4.350 -0.000 0.000 0.279 239 T C 0.011 174.709 174.700 -0.003 0.000 0.991 239 T CA -0.708 61.432 62.100 0.067 0.000 0.979 239 T CB 1.797 70.731 68.868 0.110 0.000 0.943 239 T HN -0.082 nan 8.240 nan 0.000 0.444 240 D N 0.862 121.230 120.400 -0.053 0.000 2.149 240 D HA 0.004 4.643 4.640 -0.000 0.000 0.201 240 D C 0.293 176.458 176.300 -0.225 0.000 0.972 240 D CA 1.129 55.012 54.000 -0.195 0.000 0.835 240 D CB -0.064 40.530 40.800 -0.343 0.000 0.966 240 D HN 0.539 nan 8.370 nan 0.000 0.476 241 Y N 0.501 120.803 120.300 0.004 0.000 2.480 241 Y HA 0.215 4.764 4.550 -0.000 0.000 0.338 241 Y C -1.689 174.191 175.900 -0.033 0.000 1.220 241 Y CA -1.946 56.148 58.100 -0.011 0.000 1.430 241 Y CB -0.257 38.199 38.460 -0.007 0.000 1.311 241 Y HN -0.147 nan 8.280 nan 0.000 0.575 242 P HA 0.049 nan 4.420 nan 0.000 0.271 242 P C -0.812 176.476 177.300 -0.020 0.000 1.218 242 P CA 0.091 63.192 63.100 0.003 0.000 0.780 242 P CB 0.553 32.221 31.700 -0.054 0.000 0.901 243 I N 1.841 122.372 120.570 -0.064 0.000 2.354 243 I HA 0.256 4.425 4.170 -0.000 0.000 0.292 243 I C 0.532 176.552 176.117 -0.160 0.000 0.989 243 I CA -0.235 61.014 61.300 -0.085 0.000 1.188 243 I CB 1.001 38.948 38.000 -0.089 0.000 1.342 243 I HN 0.361 nan 8.210 nan 0.000 0.457 244 S N 4.997 120.591 115.700 -0.176 0.000 2.536 244 S HA 0.829 5.299 4.470 -0.000 0.000 0.298 244 S C -0.730 173.704 174.600 -0.276 0.000 1.083 244 S CA -0.679 57.368 58.200 -0.255 0.000 0.995 244 S CB 3.061 66.111 63.200 -0.251 0.000 1.058 244 S HN 0.545 nan 8.310 nan 0.000 0.488 245 E N 0.393 120.370 120.200 -0.371 0.000 2.366 245 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 245 E C -1.413 174.934 176.600 -0.422 0.000 0.923 245 E CA -0.558 55.633 56.400 -0.348 0.000 0.761 245 E CB 1.082 30.600 29.700 -0.303 0.000 1.231 245 E HN 0.777 nan 8.360 nan 0.000 0.443 246 H N 1.416 120.298 119.070 -0.313 0.000 2.707 246 H HA 0.250 4.806 4.556 -0.000 0.000 0.359 246 H C -0.322 174.720 175.328 -0.475 0.000 1.113 246 H CA 0.059 55.916 56.048 -0.318 0.000 1.422 246 H CB 1.042 30.530 29.762 -0.457 0.000 1.443 246 H HN 0.133 nan 8.280 nan 0.000 0.591 247 V N 4.848 124.717 119.914 -0.074 0.000 2.318 247 V HA -0.028 4.092 4.120 -0.000 0.000 0.271 247 V C 0.007 176.147 176.094 0.077 0.000 1.030 247 V CA -0.309 61.931 62.300 -0.101 0.000 0.844 247 V CB 0.287 32.185 31.823 0.124 0.000 1.015 247 V HN 0.867 nan 8.190 nan 0.000 0.460 248 W N 3.785 125.159 121.300 0.123 0.000 2.998 248 W HA 0.557 5.217 4.660 -0.000 0.000 0.336 248 W C 0.474 177.054 176.519 0.101 0.000 1.112 248 W CA -0.151 57.269 57.345 0.126 0.000 1.682 248 W CB -0.248 29.234 29.460 0.038 0.000 1.065 248 W HN 0.545 nan 8.180 nan 0.000 0.570 249 S N -1.303 114.538 115.700 0.234 0.000 2.565 249 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 249 S C -0.056 174.673 174.600 0.215 0.000 1.144 249 S CA -0.669 57.633 58.200 0.169 0.000 0.849 249 S CB 0.250 63.608 63.200 0.263 0.000 1.103 249 S HN -0.115 nan 8.310 nan 0.000 0.455 250 F N 1.529 121.530 119.950 0.084 0.000 2.171 250 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 250 F C 2.499 178.309 175.800 0.017 0.000 1.090 250 F CA 1.362 59.383 58.000 0.036 0.000 1.293 250 F CB -0.975 38.046 39.000 0.035 0.000 1.013 250 F HN 0.709 nan 8.300 nan 0.000 0.486 251 K N 0.834 121.378 120.400 0.240 0.000 2.032 251 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 251 K C 2.144 178.790 176.600 0.076 0.000 1.048 251 K CA 1.586 57.958 56.287 0.142 0.000 0.927 251 K CB -0.712 31.882 32.500 0.156 0.000 0.712 251 K HN 0.305 nan 8.250 nan 0.000 0.441 252 Q N 0.344 120.217 119.800 0.123 0.000 2.084 252 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 252 Q C 2.214 178.135 176.000 -0.132 0.000 0.978 252 Q CA 2.023 57.860 55.803 0.058 0.000 0.844 252 Q CB -0.122 28.627 28.738 0.019 0.000 0.898 252 Q HN 0.625 nan 8.270 nan 0.000 0.426 253 Q N 0.033 119.818 119.800 -0.025 0.000 2.079 253 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 253 Q C 2.187 178.168 176.000 -0.032 0.000 0.974 253 Q CA 1.613 57.439 55.803 0.039 0.000 0.840 253 Q CB -0.092 28.703 28.738 0.095 0.000 0.898 253 Q HN 0.467 nan 8.270 nan 0.000 0.430 254 Q N -0.228 119.534 119.800 -0.064 0.000 2.061 254 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 254 Q C 1.717 177.612 176.000 -0.176 0.000 0.984 254 Q CA 1.620 57.363 55.803 -0.100 0.000 0.846 254 Q CB 0.066 28.768 28.738 -0.060 0.000 0.902 254 Q HN 0.393 nan 8.270 nan 0.000 0.421 255 E N 0.170 120.182 120.200 -0.314 0.000 2.106 255 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 255 E C 1.969 178.218 176.600 -0.585 0.000 0.984 255 E CA 1.133 57.204 56.400 -0.549 0.000 0.806 255 E CB -0.234 28.858 29.700 -1.014 0.000 0.750 255 E HN 0.528 nan 8.360 nan 0.000 0.458 256 M N -0.106 119.187 119.600 -0.512 0.000 2.296 256 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 256 M C 2.205 178.507 176.300 0.002 0.000 1.064 256 M CA 0.914 56.073 55.300 -0.234 0.000 1.109 256 M CB -0.088 32.427 32.600 -0.142 0.000 1.396 256 M HN 0.046 nan 8.290 nan 0.000 0.430 257 I N -0.173 120.414 120.570 0.029 0.000 2.277 257 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 257 I C 2.232 178.321 176.117 -0.046 0.000 1.094 257 I CA 1.107 62.428 61.300 0.035 0.000 1.393 257 I CB -0.276 37.684 38.000 -0.068 0.000 1.078 257 I HN 0.201 nan 8.210 nan 0.000 0.417 258 K N 1.162 121.501 120.400 -0.102 0.000 2.074 258 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 258 K C 1.727 178.253 176.600 -0.123 0.000 1.048 258 K CA 1.516 57.737 56.287 -0.109 0.000 0.926 258 K CB -0.073 32.352 32.500 -0.125 0.000 0.713 258 K HN 0.269 nan 8.250 nan 0.000 0.444 259 K N 0.410 120.721 120.400 -0.149 0.000 2.404 259 K HA -0.008 4.312 4.320 -0.000 0.000 0.194 259 K C -0.402 176.098 176.600 -0.166 0.000 1.023 259 K CA 0.100 56.266 56.287 -0.201 0.000 1.094 259 K CB 0.408 32.797 32.500 -0.184 0.000 0.841 259 K HN 0.030 nan 8.250 nan 0.000 0.523 260 D N 0.347 120.724 120.400 -0.038 0.000 2.708 260 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 260 D C 0.683 177.085 176.300 0.171 0.000 1.146 260 D CA 0.765 54.807 54.000 0.071 0.000 0.662 260 D CB -0.886 39.964 40.800 0.084 0.000 1.059 260 D HN 0.411 nan 8.370 nan 0.000 0.428 261 A N -0.394 122.488 122.820 0.103 0.000 2.066 261 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 261 A C 1.341 178.930 177.584 0.007 0.000 1.157 261 A CA 1.259 53.373 52.037 0.128 0.000 0.670 261 A CB -0.066 18.988 19.000 0.090 0.000 0.804 261 A HN 0.628 nan 8.150 nan 0.000 0.453 262 I N -6.813 113.705 120.570 -0.086 0.000 3.264 262 I HA 0.506 4.675 4.170 -0.000 0.000 0.315 262 I C -0.609 175.435 176.117 -0.121 0.000 1.154 262 I CA -0.868 60.318 61.300 -0.190 0.000 0.962 262 I CB 1.395 39.136 38.000 -0.433 0.000 1.265 262 I HN -0.161 nan 8.210 nan 0.000 0.463 263 D N 1.370 121.692 120.400 -0.130 0.000 2.394 263 D HA 0.362 5.002 4.640 -0.000 0.000 0.226 263 D C 0.319 176.606 176.300 -0.021 0.000 0.990 263 D CA 1.153 55.127 54.000 -0.043 0.000 0.902 263 D CB 1.366 42.135 40.800 -0.051 0.000 1.038 263 D HN 0.362 nan 8.370 nan 0.000 0.499 264 I N 0.793 121.279 120.570 -0.139 0.000 2.466 264 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 264 I C -0.971 175.037 176.117 -0.181 0.000 1.026 264 I CA -0.745 60.499 61.300 -0.093 0.000 1.078 264 I CB 2.083 39.952 38.000 -0.218 0.000 1.249 264 I HN -0.309 nan 8.210 nan 0.000 0.429 265 F N 4.161 124.053 119.950 -0.096 0.000 2.391 265 F HA 0.253 4.780 4.527 -0.000 0.000 0.359 265 F C 0.729 176.473 175.800 -0.094 0.000 1.122 265 F CA -0.407 57.532 58.000 -0.100 0.000 1.120 265 F CB 0.796 39.754 39.000 -0.070 0.000 1.142 265 F HN 0.459 nan 8.300 nan 0.000 0.483 266 N N 5.211 123.873 118.700 -0.064 0.000 2.439 266 N HA 0.372 5.112 4.740 -0.000 0.000 0.243 266 N C -1.010 174.547 175.510 0.079 0.000 1.088 266 N CA -0.206 52.797 53.050 -0.077 0.000 0.940 266 N CB 0.411 38.668 38.487 -0.383 0.000 1.180 266 N HN 0.501 nan 8.380 nan 0.000 0.505 267 I N 1.983 122.641 120.570 0.146 0.000 2.377 267 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 267 I C -0.169 176.084 176.117 0.227 0.000 0.987 267 I CA -0.597 60.821 61.300 0.198 0.000 1.185 267 I CB 1.771 39.860 38.000 0.149 0.000 1.341 267 I HN 0.385 nan 8.210 nan 0.000 0.455 268 S N 6.413 122.296 115.700 0.304 0.000 2.575 268 S HA 0.427 4.897 4.470 -0.000 0.000 0.278 268 S C -2.061 172.643 174.600 0.173 0.000 1.139 268 S CA -1.281 57.073 58.200 0.256 0.000 0.954 268 S CB 1.891 65.322 63.200 0.386 0.000 1.054 268 S HN 0.272 nan 8.310 nan 0.000 0.483 269 P HA -0.163 nan 4.420 nan 0.000 0.217 269 P C 1.573 178.868 177.300 -0.008 0.000 1.162 269 P CA 0.979 64.094 63.100 0.025 0.000 0.901 269 P CB 0.091 31.780 31.700 -0.018 0.000 0.793 270 V N -1.510 118.315 119.914 -0.149 0.000 2.392 270 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 270 V C 1.804 177.844 176.094 -0.089 0.000 1.059 270 V CA 1.929 64.072 62.300 -0.261 0.000 1.051 270 V CB -1.086 30.366 31.823 -0.618 0.000 0.658 270 V HN -0.052 nan 8.190 nan 0.000 0.455 271 F N -1.077 119.014 119.950 0.234 0.000 2.615 271 F HA 0.218 4.745 4.527 -0.000 0.000 0.297 271 F C 1.658 177.603 175.800 0.242 0.000 1.124 271 F CA 0.725 58.912 58.000 0.310 0.000 1.451 271 F CB -0.186 39.049 39.000 0.392 0.000 1.103 271 F HN 0.193 nan 8.300 nan 0.000 0.569 272 I N -1.078 119.678 120.570 0.310 0.000 4.139 272 I HA 0.386 4.556 4.170 -0.000 0.000 0.335 272 I C 1.477 177.635 176.117 0.068 0.000 1.327 272 I CA 0.487 61.898 61.300 0.185 0.000 1.112 272 I CB 0.061 38.185 38.000 0.207 0.000 1.058 272 I HN 0.132 nan 8.210 nan 0.000 0.396 273 G N 0.001 108.849 108.800 0.081 0.000 2.175 273 G HA2 0.214 4.173 3.960 -0.000 0.000 0.182 273 G HA3 0.214 4.173 3.960 -0.000 0.000 0.182 273 G C 0.709 175.631 174.900 0.036 0.000 1.003 273 G CA -0.295 44.829 45.100 0.039 0.000 0.666 273 G HN 1.253 nan 8.290 nan 0.000 0.506 274 G N -1.600 107.221 108.800 0.035 0.000 2.343 274 G HA2 0.226 4.185 3.960 -0.000 0.000 0.465 274 G HA3 0.226 4.185 3.960 -0.000 0.000 0.465 274 G C 0.657 175.554 174.900 -0.004 0.000 1.282 274 G CA -0.110 45.000 45.100 0.017 0.000 0.996 274 G HN 0.908 nan 8.290 nan 0.000 0.521 275 L N -0.066 121.112 121.223 -0.076 0.000 2.056 275 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 275 L C 3.268 180.089 176.870 -0.082 0.000 1.078 275 L CA 2.219 56.949 54.840 -0.184 0.000 0.749 275 L CB -0.807 40.891 42.059 -0.602 0.000 0.901 275 L HN 0.741 nan 8.230 nan 0.000 0.433 276 T N -0.878 113.713 114.554 0.062 0.000 2.684 276 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 276 T C 2.147 176.891 174.700 0.073 0.000 1.036 276 T CA 1.844 64.008 62.100 0.107 0.000 1.148 276 T CB -0.116 68.852 68.868 0.166 0.000 0.863 276 T HN 0.254 nan 8.240 nan 0.000 0.436 277 S N 1.016 116.786 115.700 0.117 0.000 2.402 277 S HA 0.057 4.527 4.470 -0.000 0.000 0.229 277 S C 2.505 177.227 174.600 0.203 0.000 1.021 277 S CA 0.812 59.148 58.200 0.227 0.000 0.974 277 S CB -0.397 62.885 63.200 0.137 0.000 0.800 277 S HN 0.570 nan 8.310 nan 0.000 0.484 278 A N 1.760 124.631 122.820 0.085 0.000 1.930 278 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 278 A C 2.044 179.587 177.584 -0.068 0.000 1.175 278 A CA 1.121 53.188 52.037 0.050 0.000 0.627 278 A CB -0.308 18.709 19.000 0.028 0.000 0.815 278 A HN 0.363 nan 8.150 nan 0.000 0.443 279 K N -0.042 120.250 120.400 -0.180 0.000 2.057 279 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 279 K C 2.027 178.241 176.600 -0.644 0.000 1.049 279 K CA 1.589 57.573 56.287 -0.504 0.000 0.931 279 K CB -0.176 31.997 32.500 -0.544 0.000 0.714 279 K HN 0.440 nan 8.250 nan 0.000 0.440 280 K N 0.503 120.716 120.400 -0.311 0.000 2.026 280 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 280 K C 2.212 178.665 176.600 -0.245 0.000 1.048 280 K CA 1.355 57.488 56.287 -0.257 0.000 0.929 280 K CB -0.171 32.220 32.500 -0.182 0.000 0.713 280 K HN 0.106 nan 8.250 nan 0.000 0.439 281 A N 1.458 124.203 122.820 -0.124 0.000 1.902 281 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 281 A C 2.364 179.891 177.584 -0.093 0.000 1.181 281 A CA 1.864 53.857 52.037 -0.074 0.000 0.623 281 A CB -0.697 18.376 19.000 0.123 0.000 0.818 281 A HN 0.343 nan 8.150 nan 0.000 0.443 282 A N -1.388 121.384 122.820 -0.079 0.000 1.930 282 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 282 A C 2.076 179.719 177.584 0.099 0.000 1.175 282 A CA 1.456 53.485 52.037 -0.012 0.000 0.627 282 A CB -0.678 18.318 19.000 -0.007 0.000 0.815 282 A HN 0.543 nan 8.150 nan 0.000 0.443 283 Y N -0.270 119.975 120.300 -0.092 0.000 2.314 283 Y HA 0.033 4.582 4.550 -0.000 0.000 0.293 283 Y C 2.909 178.720 175.900 -0.148 0.000 1.129 283 Y CA 0.053 58.091 58.100 -0.103 0.000 1.201 283 Y CB -1.264 37.142 38.460 -0.090 0.000 0.999 283 Y HN 0.345 nan 8.280 nan 0.000 0.541 284 A N 0.219 123.016 122.820 -0.037 0.000 1.902 284 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 284 A C 2.556 180.008 177.584 -0.220 0.000 1.181 284 A CA 1.910 53.853 52.037 -0.157 0.000 0.623 284 A CB -1.071 17.782 19.000 -0.245 0.000 0.818 284 A HN 0.343 nan 8.150 nan 0.000 0.443 285 A N -0.397 122.260 122.820 -0.271 0.000 1.902 285 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 285 A C 2.049 179.519 177.584 -0.190 0.000 1.181 285 A CA 1.841 53.651 52.037 -0.378 0.000 0.623 285 A CB -0.560 18.225 19.000 -0.358 0.000 0.818 285 A HN 0.679 nan 8.150 nan 0.000 0.443 286 E N -0.182 119.965 120.200 -0.088 0.000 2.051 286 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 286 E C 1.855 178.408 176.600 -0.078 0.000 0.991 286 E CA 1.526 57.893 56.400 -0.056 0.000 0.799 286 E CB -0.143 29.539 29.700 -0.029 0.000 0.748 286 E HN 0.308 nan 8.360 nan 0.000 0.449 287 V N 1.035 120.895 119.914 -0.089 0.000 2.469 287 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 287 V C 2.164 178.202 176.094 -0.093 0.000 1.064 287 V CA 1.746 63.992 62.300 -0.090 0.000 1.066 287 V CB -0.493 31.275 31.823 -0.091 0.000 0.667 287 V HN 0.410 nan 8.190 nan 0.000 0.461 288 A N -1.478 121.269 122.820 -0.123 0.000 2.251 288 A HA 0.203 4.522 4.320 -0.000 0.000 0.209 288 A C 1.320 178.858 177.584 -0.077 0.000 1.187 288 A CA 0.731 52.699 52.037 -0.116 0.000 0.823 288 A CB -0.207 18.683 19.000 -0.184 0.000 0.846 288 A HN 0.521 nan 8.150 nan 0.000 0.486 289 S N -0.239 115.422 115.700 -0.065 0.000 3.682 289 S HA -0.110 4.360 4.470 -0.000 0.000 0.354 289 S C -0.084 174.513 174.600 -0.006 0.000 1.034 289 S CA 0.987 59.169 58.200 -0.031 0.000 1.084 289 S CB -1.037 62.152 63.200 -0.019 0.000 0.903 289 S HN 0.655 nan 8.310 nan 0.000 0.470 290 K N 1.586 121.971 120.400 -0.024 0.000 2.164 290 K HA 0.411 4.731 4.320 -0.000 0.000 0.258 290 K C -0.057 176.590 176.600 0.078 0.000 0.951 290 K CA -0.802 55.514 56.287 0.048 0.000 0.844 290 K CB 0.773 33.282 32.500 0.016 0.000 1.099 290 K HN 0.108 nan 8.250 nan 0.000 0.435 291 D N 0.976 121.459 120.400 0.139 0.000 2.362 291 D HA 0.210 4.850 4.640 -0.000 0.000 0.242 291 D C -0.242 176.155 176.300 0.161 0.000 1.132 291 D CA -0.079 54.010 54.000 0.149 0.000 0.907 291 D CB 1.181 42.092 40.800 0.186 0.000 1.195 291 D HN -0.026 nan 8.370 nan 0.000 0.429 292 V N 1.218 121.216 119.914 0.141 0.000 2.789 292 V HA 0.455 4.574 4.120 -0.000 0.000 0.311 292 V C -0.164 175.996 176.094 0.109 0.000 1.073 292 V CA -0.846 61.530 62.300 0.127 0.000 0.921 292 V CB 2.207 34.092 31.823 0.104 0.000 1.009 292 V HN 0.413 nan 8.190 nan 0.000 0.426 293 V N 2.216 122.176 119.914 0.076 0.000 2.735 293 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 293 V C -0.761 175.376 176.094 0.071 0.000 1.061 293 V CA -1.065 61.272 62.300 0.062 0.000 0.913 293 V CB 1.827 33.653 31.823 0.005 0.000 1.005 293 V HN 0.661 nan 8.190 nan 0.000 0.428 294 L N 4.549 125.820 121.223 0.081 0.000 2.325 294 L HA 0.765 5.105 4.340 -0.000 0.000 0.284 294 L C 0.792 177.736 176.870 0.123 0.000 1.089 294 L CA 0.886 55.786 54.840 0.100 0.000 0.836 294 L CB 0.236 42.348 42.059 0.088 0.000 1.184 294 L HN 1.057 nan 8.230 nan 0.000 0.444 295 G N 2.837 111.745 108.800 0.179 0.000 2.525 295 G HA2 0.548 4.507 3.960 -0.000 0.000 0.287 295 G HA3 0.548 4.507 3.960 -0.000 0.000 0.287 295 G C -0.722 174.363 174.900 0.309 0.000 1.350 295 G CA 0.013 45.275 45.100 0.271 0.000 1.039 295 G HN 0.668 nan 8.290 nan 0.000 0.513 296 T N -3.354 111.458 114.554 0.430 0.000 2.786 296 T HA 0.447 4.797 4.350 -0.000 0.000 0.316 296 T C 0.056 175.019 174.700 0.438 0.000 1.503 296 T CA 0.337 62.630 62.100 0.321 0.000 1.019 296 T CB 1.605 70.595 68.868 0.203 0.000 1.415 296 T HN 0.538 nan 8.240 nan 0.000 0.496 297 T N 1.545 116.203 114.554 0.173 0.000 3.040 297 T HA 0.243 4.593 4.350 -0.000 0.000 0.266 297 T C -0.781 174.016 174.700 0.161 0.000 1.005 297 T CA 0.229 62.449 62.100 0.200 0.000 0.906 297 T CB -0.276 68.439 68.868 -0.255 0.000 1.082 297 T HN 0.647 nan 8.240 nan 0.000 0.531 298 Q N 2.470 122.357 119.800 0.145 0.000 2.286 298 Q HA -0.081 4.259 4.340 -0.000 0.000 0.321 298 Q C -0.579 175.611 176.000 0.317 0.000 1.199 298 Q CA 0.533 56.432 55.803 0.159 0.000 0.765 298 Q CB -1.171 27.595 28.738 0.047 0.000 0.935 298 Q HN 0.776 nan 8.270 nan 0.000 0.321 299 E N 1.593 121.923 120.200 0.217 0.000 2.259 299 E HA 0.676 5.026 4.350 -0.000 0.000 0.257 299 E C 0.615 177.241 176.600 0.044 0.000 0.998 299 E CA -0.883 55.583 56.400 0.109 0.000 0.866 299 E CB 1.179 30.869 29.700 -0.016 0.000 1.220 299 E HN 0.381 nan 8.360 nan 0.000 0.415 300 L N 0.183 121.247 121.223 -0.265 0.000 2.505 300 L HA 0.112 4.452 4.340 -0.000 0.000 0.226 300 L C 1.758 178.583 176.870 -0.075 0.000 1.211 300 L CA -0.411 54.272 54.840 -0.261 0.000 0.828 300 L CB -0.001 41.778 42.059 -0.466 0.000 1.331 300 L HN 0.523 nan 8.230 nan 0.000 0.513 301 S N -0.521 115.152 115.700 -0.046 0.000 2.399 301 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 301 S C 1.755 176.350 174.600 -0.008 0.000 1.022 301 S CA 0.681 58.884 58.200 0.005 0.000 0.983 301 S CB -0.066 63.145 63.200 0.018 0.000 0.803 301 S HN 0.424 nan 8.310 nan 0.000 0.480 302 V N 1.436 121.331 119.914 -0.032 0.000 2.295 302 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 302 V C 2.613 178.703 176.094 -0.007 0.000 1.049 302 V CA 2.028 64.320 62.300 -0.013 0.000 1.024 302 V CB -1.370 30.439 31.823 -0.025 0.000 0.648 302 V HN 0.574 nan 8.190 nan 0.000 0.447 303 G N -0.764 108.016 108.800 -0.034 0.000 2.408 303 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 303 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 303 G C 1.672 176.569 174.900 -0.005 0.000 1.150 303 G CA 1.394 46.476 45.100 -0.029 0.000 0.776 303 G HN 0.479 nan 8.290 nan 0.000 0.542 304 T N 1.531 116.090 114.554 0.009 0.000 2.867 304 T HA 0.106 4.456 4.350 -0.000 0.000 0.268 304 T C 2.797 177.493 174.700 -0.006 0.000 1.057 304 T CA 1.223 63.340 62.100 0.029 0.000 1.136 304 T CB -0.219 68.695 68.868 0.077 0.000 0.874 304 T HN 0.353 nan 8.240 nan 0.000 0.466 305 A N 1.710 124.525 122.820 -0.008 0.000 1.877 305 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 305 A C 2.686 180.285 177.584 0.026 0.000 1.186 305 A CA 1.798 53.813 52.037 -0.037 0.000 0.620 305 A CB -1.249 17.770 19.000 0.032 0.000 0.822 305 A HN 0.488 nan 8.150 nan 0.000 0.443 306 A N 0.723 123.603 122.820 0.100 0.000 1.892 306 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 306 A C 2.345 179.976 177.584 0.078 0.000 1.188 306 A CA 2.505 54.622 52.037 0.133 0.000 0.631 306 A CB -0.783 18.242 19.000 0.043 0.000 0.822 306 A HN 0.841 nan 8.150 nan 0.000 0.447 307 M N -1.546 118.070 119.600 0.027 0.000 2.319 307 M HA 0.117 4.597 4.480 -0.000 0.000 0.265 307 M C 2.064 178.371 176.300 0.012 0.000 1.068 307 M CA 1.630 56.943 55.300 0.020 0.000 1.118 307 M CB -0.596 32.019 32.600 0.025 0.000 1.395 307 M HN 0.255 nan 8.290 nan 0.000 0.435 308 A N 0.699 123.495 122.820 -0.039 0.000 1.930 308 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 308 A C 1.692 179.222 177.584 -0.090 0.000 1.175 308 A CA 1.761 53.740 52.037 -0.096 0.000 0.627 308 A CB -1.253 17.632 19.000 -0.192 0.000 0.815 308 A HN 0.712 nan 8.150 nan 0.000 0.443 309 H N -0.872 118.207 119.070 0.015 0.000 2.353 309 H HA -0.008 4.547 4.556 -0.000 0.000 0.300 309 H C 2.032 177.373 175.328 0.022 0.000 1.090 309 H CA 1.536 57.599 56.048 0.026 0.000 1.327 309 H CB -0.056 29.727 29.762 0.035 0.000 1.383 309 H HN 0.363 nan 8.280 nan 0.000 0.508 310 L N -0.041 121.256 121.223 0.124 0.000 2.027 310 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 310 L C 2.574 179.481 176.870 0.060 0.000 1.074 310 L CA 1.372 56.250 54.840 0.063 0.000 0.745 310 L CB -0.722 41.344 42.059 0.013 0.000 0.898 310 L HN 0.458 nan 8.230 nan 0.000 0.433 311 G N -0.716 108.113 108.800 0.048 0.000 2.469 311 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 311 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 311 G C 1.425 176.351 174.900 0.044 0.000 1.150 311 G CA 1.085 46.212 45.100 0.045 0.000 0.763 311 G HN 0.536 nan 8.290 nan 0.000 0.561 312 C N 1.311 120.634 119.300 0.038 0.000 2.539 312 C HA 0.203 4.662 4.460 -0.000 0.000 0.271 312 C C 3.031 178.054 174.990 0.055 0.000 1.412 312 C CA 0.838 59.877 59.018 0.035 0.000 1.729 312 C CB -0.969 26.783 27.740 0.021 0.000 1.739 312 C HN 0.593 nan 8.230 nan 0.000 0.570 313 S N -0.701 115.042 115.700 0.073 0.000 2.511 313 S HA 0.258 4.728 4.470 -0.000 0.000 0.214 313 S C 0.316 174.969 174.600 0.088 0.000 0.997 313 S CA -0.010 58.240 58.200 0.084 0.000 0.908 313 S CB -0.211 63.051 63.200 0.103 0.000 0.803 313 S HN 0.540 nan 8.310 nan 0.000 0.504 314 L N 2.542 123.815 121.223 0.084 0.000 2.371 314 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 314 L C 1.656 178.562 176.870 0.061 0.000 1.124 314 L CA -0.078 54.816 54.840 0.091 0.000 0.816 314 L CB 1.209 43.322 42.059 0.090 0.000 1.129 314 L HN 0.350 nan 8.230 nan 0.000 0.448 315 T N -3.128 111.457 114.554 0.052 0.000 3.060 315 T HA 0.008 4.358 4.350 -0.000 0.000 0.249 315 T C 0.822 175.540 174.700 0.029 0.000 1.079 315 T CA -0.042 62.075 62.100 0.028 0.000 1.013 315 T CB -0.205 68.668 68.868 0.008 0.000 0.975 315 T HN 0.665 nan 8.240 nan 0.000 0.518 316 N N 1.291 120.017 118.700 0.045 0.000 2.389 316 N HA 0.221 4.961 4.740 -0.000 0.000 0.260 316 N C -0.476 175.078 175.510 0.074 0.000 1.191 316 N CA -0.593 52.487 53.050 0.050 0.000 0.885 316 N CB -0.255 38.259 38.487 0.045 0.000 1.162 316 N HN 0.443 nan 8.380 nan 0.000 0.512 317 I N 0.985 121.596 120.570 0.068 0.000 2.307 317 I HA 0.222 4.391 4.170 -0.000 0.000 0.287 317 I C 0.005 176.157 176.117 0.059 0.000 1.054 317 I CA -0.380 60.971 61.300 0.086 0.000 1.218 317 I CB 0.572 38.616 38.000 0.074 0.000 1.398 317 I HN 0.045 nan 8.210 nan 0.000 0.475 318 N N 4.691 123.431 118.700 0.067 0.000 2.235 318 N HA 0.191 4.931 4.740 -0.000 0.000 0.231 318 N C -0.344 174.961 175.510 -0.342 0.000 1.177 318 N CA -0.131 52.856 53.050 -0.106 0.000 0.874 318 N CB 0.654 39.050 38.487 -0.151 0.000 1.097 318 N HN 0.584 nan 8.380 nan 0.000 0.518 319 H N -1.067 118.008 119.070 0.009 0.000 2.941 319 H HA 0.349 4.905 4.556 -0.000 0.000 0.344 319 H C -0.259 175.062 175.328 -0.013 0.000 1.235 319 H CA -0.430 55.615 56.048 -0.004 0.000 1.149 319 H CB 0.742 30.498 29.762 -0.010 0.000 1.885 319 H HN -0.247 nan 8.280 nan 0.000 0.558 320 T N 1.145 115.762 114.554 0.105 0.000 2.901 320 T HA 0.295 4.644 4.350 -0.000 0.000 0.301 320 T C 0.226 174.944 174.700 0.031 0.000 1.012 320 T CA -0.242 61.873 62.100 0.024 0.000 1.135 320 T CB 0.440 69.298 68.868 -0.018 0.000 0.936 320 T HN 0.426 nan 8.240 nan 0.000 0.539 321 S N 1.063 116.779 115.700 0.027 0.000 2.719 321 S HA 0.329 4.799 4.470 -0.000 0.000 0.285 321 S C 0.542 175.162 174.600 0.033 0.000 1.137 321 S CA -0.905 57.319 58.200 0.041 0.000 1.012 321 S CB 0.798 64.037 63.200 0.064 0.000 1.134 321 S HN 0.728 nan 8.310 nan 0.000 0.544 322 D N 0.178 120.612 120.400 0.057 0.000 2.479 322 D HA 0.148 4.787 4.640 -0.000 0.000 0.216 322 D C -2.326 174.013 176.300 0.066 0.000 1.110 322 D CA -0.009 54.019 54.000 0.045 0.000 0.841 322 D CB -0.780 40.058 40.800 0.064 0.000 1.040 322 D HN 0.308 nan 8.370 nan 0.000 0.505 323 P HA 0.034 nan 4.420 nan 0.000 0.263 323 P C 0.227 177.648 177.300 0.202 0.000 1.247 323 P CA 0.583 63.771 63.100 0.147 0.000 0.876 323 P CB 0.176 31.970 31.700 0.157 0.000 0.928 324 T N -0.917 113.666 114.554 0.048 0.000 3.393 324 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 324 T C 1.655 176.284 174.700 -0.119 0.000 1.004 324 T CA 0.058 62.077 62.100 -0.134 0.000 0.956 324 T CB -0.067 68.546 68.868 -0.426 0.000 1.182 324 T HN 0.247 nan 8.240 nan 0.000 0.497 325 G N 3.193 112.027 108.800 0.056 0.000 2.553 325 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 325 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 325 G C -0.699 174.314 174.900 0.189 0.000 1.195 325 G CA 0.941 46.099 45.100 0.096 0.000 0.779 325 G HN 0.460 nan 8.290 nan 0.000 0.577 326 P HA -0.007 nan 4.420 nan 0.000 0.223 326 P C 1.610 179.044 177.300 0.222 0.000 1.144 326 P CA 0.914 64.185 63.100 0.285 0.000 0.783 326 P CB 0.181 32.092 31.700 0.352 0.000 0.771 327 E N -1.509 118.742 120.200 0.086 0.000 2.340 327 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 327 E C 1.593 178.280 176.600 0.146 0.000 0.996 327 E CA 0.353 56.791 56.400 0.062 0.000 0.869 327 E CB -0.333 29.259 29.700 -0.180 0.000 0.835 327 E HN 0.213 nan 8.360 nan 0.000 0.493 328 L N -0.199 121.024 121.223 0.001 0.000 2.249 328 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 328 L C 0.154 176.949 176.870 -0.125 0.000 1.090 328 L CA 0.806 55.611 54.840 -0.059 0.000 0.802 328 L CB -0.065 41.781 42.059 -0.354 0.000 0.947 328 L HN -0.126 nan 8.230 nan 0.000 0.453 329 Y N -0.852 119.453 120.300 0.009 0.000 2.309 329 Y HA 0.219 4.769 4.550 -0.000 0.000 0.327 329 Y C 1.473 177.249 175.900 -0.207 0.000 1.172 329 Y CA 0.197 58.231 58.100 -0.110 0.000 1.280 329 Y CB 0.744 39.139 38.460 -0.110 0.000 1.234 329 Y HN -0.042 nan 8.280 nan 0.000 0.512 330 V N -0.012 119.787 119.914 -0.192 0.000 2.667 330 V HA 0.235 4.355 4.120 -0.000 0.000 0.252 330 V C 0.755 176.832 176.094 -0.028 0.000 1.065 330 V CA 1.491 63.636 62.300 -0.258 0.000 1.083 330 V CB -0.823 30.855 31.823 -0.241 0.000 0.692 330 V HN 0.746 nan 8.190 nan 0.000 0.468 331 G N -1.376 107.367 108.800 -0.095 0.000 2.816 331 G HA2 0.648 4.608 3.960 -0.000 0.000 0.288 331 G HA3 0.648 4.608 3.960 -0.000 0.000 0.288 331 G C -1.990 172.769 174.900 -0.234 0.000 1.334 331 G CA -0.145 44.871 45.100 -0.139 0.000 0.978 331 G HN 0.230 nan 8.290 nan 0.000 0.493 332 D N -2.296 118.004 120.400 -0.166 0.000 2.677 332 D HA 0.373 5.013 4.640 -0.000 0.000 0.298 332 D C 0.224 176.497 176.300 -0.045 0.000 1.250 332 D CA -0.105 53.806 54.000 -0.148 0.000 0.888 332 D CB 1.937 42.717 40.800 -0.033 0.000 1.397 332 D HN 0.697 nan 8.370 nan 0.000 0.461 333 V N -0.691 119.196 119.914 -0.046 0.000 3.070 333 V HA 0.417 4.537 4.120 -0.000 0.000 0.345 333 V C 0.245 176.345 176.094 0.010 0.000 1.403 333 V CA -0.207 62.101 62.300 0.013 0.000 1.155 333 V CB 0.084 31.895 31.823 -0.019 0.000 1.140 333 V HN 0.354 nan 8.190 nan 0.000 0.505 334 V N -2.942 116.981 119.914 0.015 0.000 3.046 334 V HA 0.610 4.729 4.120 -0.000 0.000 0.316 334 V C 1.137 177.248 176.094 0.028 0.000 1.104 334 V CA -0.688 61.622 62.300 0.017 0.000 1.006 334 V CB 2.033 33.864 31.823 0.013 0.000 1.058 334 V HN 0.095 nan 8.190 nan 0.000 0.440 335 K N 0.662 121.077 120.400 0.024 0.000 2.103 335 K HA 0.095 4.415 4.320 -0.000 0.000 0.204 335 K C -0.096 176.522 176.600 0.030 0.000 1.052 335 K CA 1.632 57.934 56.287 0.026 0.000 0.945 335 K CB -0.087 32.425 32.500 0.020 0.000 0.722 335 K HN 0.820 nan 8.250 nan 0.000 0.443 336 N N 0.476 119.193 118.700 0.029 0.000 2.480 336 N HA 0.182 4.922 4.740 -0.000 0.000 0.289 336 N C -1.340 174.191 175.510 0.036 0.000 1.073 336 N CA -0.523 52.546 53.050 0.031 0.000 0.885 336 N CB 1.790 40.290 38.487 0.022 0.000 1.421 336 N HN -0.063 nan 8.380 nan 0.000 0.503 337 R N 0.165 120.696 120.500 0.052 0.000 2.774 337 R HA 0.272 4.612 4.340 -0.000 0.000 0.269 337 R C 0.407 176.738 176.300 0.053 0.000 1.068 337 R CA -0.761 55.379 56.100 0.067 0.000 1.180 337 R CB 0.295 30.661 30.300 0.109 0.000 1.077 337 R HN 0.379 nan 8.270 nan 0.000 0.513 338 V N -1.194 118.747 119.914 0.046 0.000 3.139 338 V HA 0.141 4.261 4.120 -0.000 0.000 0.307 338 V C 0.528 176.604 176.094 -0.029 0.000 1.095 338 V CA -0.475 61.810 62.300 -0.024 0.000 1.160 338 V CB 0.926 32.700 31.823 -0.081 0.000 1.003 338 V HN 0.914 nan 8.190 nan 0.000 0.489 339 T N 1.549 116.046 114.554 -0.094 0.000 2.829 339 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 339 T C -1.020 173.620 174.700 -0.100 0.000 0.990 339 T CA -0.408 61.661 62.100 -0.053 0.000 1.028 339 T CB 0.922 69.725 68.868 -0.109 0.000 0.951 339 T HN 0.645 nan 8.240 nan 0.000 0.460 340 Y N 1.302 121.696 120.300 0.157 0.000 2.350 340 Y HA 0.689 5.239 4.550 -0.000 0.000 0.338 340 Y C 0.110 176.055 175.900 0.075 0.000 0.961 340 Y CA -0.948 57.264 58.100 0.186 0.000 1.100 340 Y CB 2.377 40.972 38.460 0.226 0.000 1.179 340 Y HN 0.715 nan 8.280 nan 0.000 0.454 341 K N 2.311 122.888 120.400 0.294 0.000 2.553 341 K HA 0.390 4.710 4.320 -0.000 0.000 0.250 341 K C -1.082 175.631 176.600 0.188 0.000 0.953 341 K CA -0.535 55.851 56.287 0.164 0.000 0.800 341 K CB 0.931 33.522 32.500 0.152 0.000 1.243 341 K HN 0.538 nan 8.250 nan 0.000 0.435 342 D N 3.467 123.871 120.400 0.007 0.000 2.772 342 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 342 D C 0.489 176.764 176.300 -0.043 0.000 1.143 342 D CA 2.122 56.141 54.000 0.032 0.000 0.700 342 D CB -1.212 39.712 40.800 0.207 0.000 1.076 342 D HN 1.095 nan 8.370 nan 0.000 0.430 343 G N -1.144 107.467 108.800 -0.315 0.000 2.160 343 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 343 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 343 G C -0.129 174.658 174.900 -0.187 0.000 1.008 343 G CA 0.462 45.376 45.100 -0.310 0.000 0.724 343 G HN 0.481 nan 8.290 nan 0.000 0.514 344 Y N -1.650 118.671 120.300 0.036 0.000 2.446 344 Y HA 0.649 5.198 4.550 -0.000 0.000 0.345 344 Y C 0.170 176.112 175.900 0.071 0.000 0.984 344 Y CA -1.287 56.815 58.100 0.004 0.000 1.058 344 Y CB 1.911 40.259 38.460 -0.186 0.000 1.220 344 Y HN 0.210 nan 8.280 nan 0.000 0.455 345 L N 3.940 125.244 121.223 0.135 0.000 2.264 345 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 345 L C -1.621 175.169 176.870 -0.134 0.000 1.044 345 L CA -0.670 54.103 54.840 -0.112 0.000 0.807 345 L CB -0.096 41.906 42.059 -0.095 0.000 1.192 345 L HN 0.490 nan 8.230 nan 0.000 0.425 346 Y N 3.783 123.974 120.300 -0.181 0.000 2.308 346 Y HA 0.607 5.157 4.550 -0.000 0.000 0.329 346 Y C 0.878 176.681 175.900 -0.162 0.000 1.111 346 Y CA -0.208 57.816 58.100 -0.127 0.000 1.179 346 Y CB 1.383 39.778 38.460 -0.109 0.000 1.201 346 Y HN 0.809 nan 8.280 nan 0.000 0.483 347 A N 5.634 128.442 122.820 -0.021 0.000 2.425 347 A HA 0.380 4.699 4.320 -0.000 0.000 0.249 347 A C -2.374 175.158 177.584 -0.087 0.000 1.084 347 A CA -1.439 50.517 52.037 -0.136 0.000 0.781 347 A CB -0.348 18.594 19.000 -0.096 0.000 1.019 347 A HN 0.507 nan 8.150 nan 0.000 0.490 348 P HA -0.020 nan 4.420 nan 0.000 0.269 348 P C -0.247 177.094 177.300 0.069 0.000 1.211 348 P CA -0.137 62.943 63.100 -0.034 0.000 0.781 348 P CB 0.379 32.080 31.700 0.002 0.000 0.877 349 D N 1.482 121.921 120.400 0.065 0.000 2.570 349 D HA -0.126 4.514 4.640 -0.000 0.000 0.243 349 D C 1.196 177.557 176.300 0.102 0.000 1.171 349 D CA 0.530 54.571 54.000 0.067 0.000 0.879 349 D CB 0.273 41.100 40.800 0.044 0.000 1.143 349 D HN 0.254 nan 8.370 nan 0.000 0.511 350 R N 2.281 122.839 120.500 0.097 0.000 2.237 350 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 350 R C 1.570 177.913 176.300 0.072 0.000 1.080 350 R CA 0.764 56.926 56.100 0.103 0.000 0.995 350 R CB 0.220 30.574 30.300 0.090 0.000 0.875 350 R HN 0.270 nan 8.270 nan 0.000 0.462 351 S N -0.458 115.275 115.700 0.055 0.000 2.470 351 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 351 S C 0.286 174.907 174.600 0.035 0.000 1.006 351 S CA 0.119 58.342 58.200 0.038 0.000 0.934 351 S CB 0.528 63.745 63.200 0.028 0.000 0.778 351 S HN 0.003 nan 8.310 nan 0.000 0.517 352 V N 4.644 124.585 119.914 0.045 0.000 2.432 352 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 352 V C 0.348 176.463 176.094 0.035 0.000 1.046 352 V CA -0.888 61.435 62.300 0.039 0.000 0.945 352 V CB 0.548 32.400 31.823 0.048 0.000 0.992 352 V HN 0.380 nan 8.190 nan 0.000 0.471 353 K N 4.499 124.909 120.400 0.016 0.000 2.382 353 K HA 0.561 4.881 4.320 -0.000 0.000 0.275 353 K C 0.607 177.205 176.600 -0.004 0.000 1.009 353 K CA 0.479 56.766 56.287 -0.000 0.000 0.970 353 K CB 0.511 33.005 32.500 -0.010 0.000 0.934 353 K HN 1.123 nan 8.250 nan 0.000 0.479 354 G N 1.308 110.090 108.800 -0.030 0.000 2.508 354 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 354 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 354 G C 0.045 174.923 174.900 -0.037 0.000 1.287 354 G CA -0.175 44.906 45.100 -0.032 0.000 0.916 354 G HN 0.463 nan 8.290 nan 0.000 0.574 355 L N 2.102 123.337 121.223 0.020 0.000 2.275 355 L HA 0.321 4.661 4.340 -0.000 0.000 0.215 355 L C 2.736 179.756 176.870 0.249 0.000 1.119 355 L CA 2.772 57.685 54.840 0.122 0.000 0.790 355 L CB -1.018 41.111 42.059 0.117 0.000 0.919 355 L HN 2.468 nan 8.230 nan 0.000 0.443 356 G N -1.133 107.746 108.800 0.132 0.000 2.132 356 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.234 356 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.234 356 G C 0.301 175.250 174.900 0.082 0.000 0.989 356 G CA 0.265 45.437 45.100 0.120 0.000 0.676 356 G HN 0.152 nan 8.290 nan 0.000 0.522 357 I N -0.205 120.407 120.570 0.070 0.000 2.892 357 I HA 0.672 4.842 4.170 -0.000 0.000 0.306 357 I C -0.032 176.106 176.117 0.035 0.000 1.078 357 I CA -1.342 59.986 61.300 0.046 0.000 1.032 357 I CB 1.998 40.025 38.000 0.044 0.000 1.229 357 I HN 0.204 nan 8.210 nan 0.000 0.435 358 E N 3.582 123.798 120.200 0.026 0.000 2.246 358 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 358 E C -1.328 175.281 176.600 0.015 0.000 0.880 358 E CA -0.619 55.794 56.400 0.021 0.000 0.762 358 E CB 2.147 31.859 29.700 0.020 0.000 1.180 358 E HN 0.418 nan 8.360 nan 0.000 0.416 359 L N 2.611 123.841 121.223 0.011 0.000 2.467 359 L HA 0.173 4.513 4.340 -0.000 0.000 0.270 359 L C 0.236 177.107 176.870 0.001 0.000 1.205 359 L CA 0.183 55.024 54.840 0.002 0.000 0.828 359 L CB 0.381 42.436 42.059 -0.006 0.000 1.101 359 L HN 0.523 nan 8.230 nan 0.000 0.479 360 D N 1.590 121.990 120.400 -0.001 0.000 2.461 360 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 360 D C 0.743 177.035 176.300 -0.015 0.000 1.094 360 D CA -0.352 53.648 54.000 0.001 0.000 0.868 360 D CB 1.132 41.942 40.800 0.017 0.000 1.062 360 D HN 0.400 nan 8.370 nan 0.000 0.530 361 E N 1.367 121.550 120.200 -0.028 0.000 2.171 361 E HA -0.181 4.168 4.350 -0.000 0.000 0.197 361 E C 1.763 178.335 176.600 -0.047 0.000 0.997 361 E CA 1.068 57.437 56.400 -0.052 0.000 0.810 361 E CB -0.063 29.611 29.700 -0.043 0.000 0.738 361 E HN 0.605 nan 8.360 nan 0.000 0.467 362 S N 0.439 116.121 115.700 -0.031 0.000 2.402 362 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 362 S C 2.177 176.747 174.600 -0.050 0.000 1.021 362 S CA 0.597 58.774 58.200 -0.039 0.000 0.974 362 S CB -0.447 62.735 63.200 -0.030 0.000 0.800 362 S HN 0.193 nan 8.310 nan 0.000 0.484 363 L N 0.459 121.673 121.223 -0.016 0.000 2.179 363 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 363 L C 2.588 179.496 176.870 0.063 0.000 1.096 363 L CA 0.672 55.528 54.840 0.026 0.000 0.779 363 L CB -0.547 41.587 42.059 0.125 0.000 0.922 363 L HN 0.300 nan 8.230 nan 0.000 0.443 364 L N -0.162 121.069 121.223 0.013 0.000 2.046 364 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 364 L C 2.857 179.717 176.870 -0.017 0.000 1.077 364 L CA 1.207 56.041 54.840 -0.010 0.000 0.747 364 L CB -0.551 41.430 42.059 -0.129 0.000 0.896 364 L HN 0.254 nan 8.230 nan 0.000 0.432 365 A N -0.052 122.738 122.820 -0.049 0.000 1.897 365 A HA -0.233 4.086 4.320 -0.000 0.000 0.215 365 A C 2.368 179.905 177.584 -0.079 0.000 1.181 365 A CA 1.739 53.746 52.037 -0.049 0.000 0.620 365 A CB -0.410 18.559 19.000 -0.052 0.000 0.821 365 A HN 0.316 nan 8.150 nan 0.000 0.443 366 K N -1.469 118.839 120.400 -0.153 0.000 2.032 366 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 366 K C 1.195 177.577 176.600 -0.363 0.000 1.048 366 K CA 1.933 58.031 56.287 -0.315 0.000 0.927 366 K CB -0.321 31.869 32.500 -0.516 0.000 0.712 366 K HN 0.519 nan 8.250 nan 0.000 0.441 367 Y N 1.217 121.502 120.300 -0.024 0.000 2.461 367 Y HA 0.150 4.700 4.550 -0.000 0.000 0.277 367 Y C 0.637 176.524 175.900 -0.020 0.000 1.182 367 Y CA -0.186 57.899 58.100 -0.024 0.000 1.276 367 Y CB -0.164 38.277 38.460 -0.032 0.000 1.087 367 Y HN 0.211 nan 8.280 nan 0.000 0.519 368 Q N 1.220 121.066 119.800 0.077 0.000 2.349 368 Q HA 0.236 4.576 4.340 -0.000 0.000 0.287 368 Q C -1.014 175.010 176.000 0.040 0.000 1.044 368 Q CA 0.306 56.145 55.803 0.059 0.000 0.918 368 Q CB 0.657 29.418 28.738 0.038 0.000 1.242 368 Q HN 0.080 nan 8.270 nan 0.000 0.405 369 V N 5.794 125.724 119.914 0.026 0.000 2.876 369 V HA 0.258 4.378 4.120 -0.000 0.000 0.312 369 V C -1.627 174.459 176.094 -0.014 0.000 1.085 369 V CA -1.191 61.108 62.300 -0.003 0.000 0.945 369 V CB 1.740 33.547 31.823 -0.027 0.000 1.017 369 V HN 0.880 nan 8.190 nan 0.000 0.428 370 P HA -0.036 nan 4.420 nan 0.000 0.221 370 P C -0.290 176.982 177.300 -0.046 0.000 1.150 370 P CA 1.289 64.382 63.100 -0.011 0.000 0.800 370 P CB 0.298 32.000 31.700 0.003 0.000 0.787 371 D N -2.387 117.965 120.400 -0.080 0.000 2.851 371 D HA 0.127 4.767 4.640 -0.000 0.000 0.339 371 D C -0.034 176.159 176.300 -0.177 0.000 1.347 371 D CA -0.775 53.145 54.000 -0.134 0.000 0.888 371 D CB -0.086 40.653 40.800 -0.101 0.000 1.431 371 D HN -0.194 nan 8.370 nan 0.000 0.509 372 L N 0.262 121.343 121.223 -0.237 0.000 2.728 372 L HA 0.318 4.657 4.340 -0.000 0.000 0.235 372 L C 0.339 177.007 176.870 -0.336 0.000 1.197 372 L CA -0.271 54.373 54.840 -0.327 0.000 0.992 372 L CB -0.157 41.627 42.059 -0.459 0.000 1.263 372 L HN 0.232 nan 8.230 nan 0.000 0.484 373 S N -0.349 115.231 115.700 -0.201 0.000 2.559 373 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 373 S C -0.372 174.124 174.600 -0.174 0.000 1.336 373 S CA -0.043 58.087 58.200 -0.116 0.000 1.037 373 S CB 0.332 63.516 63.200 -0.027 0.000 0.853 373 S HN 0.174 nan 8.310 nan 0.000 0.523 374 W N 1.410 122.690 121.300 -0.032 0.000 2.313 374 W HA 0.357 5.017 4.660 -0.000 0.000 0.328 374 W C 0.595 177.079 176.519 -0.057 0.000 1.197 374 W CA -0.465 56.851 57.345 -0.048 0.000 1.235 374 W CB 0.562 30.002 29.460 -0.034 0.000 1.158 374 W HN 0.518 nan 8.180 nan 0.000 0.578 375 D N 0.253 120.777 120.400 0.207 0.000 2.494 375 D HA 0.143 4.782 4.640 -0.000 0.000 0.259 375 D C -0.709 175.639 176.300 0.080 0.000 1.109 375 D CA -0.749 53.300 54.000 0.082 0.000 1.040 375 D CB 0.759 41.556 40.800 -0.005 0.000 1.175 375 D HN 0.330 nan 8.370 nan 0.000 0.584 376 N N -0.168 118.544 118.700 0.019 0.000 2.440 376 N HA 0.233 4.973 4.740 -0.000 0.000 0.265 376 N C -0.655 174.842 175.510 -0.022 0.000 1.239 376 N CA 0.162 53.210 53.050 -0.003 0.000 0.909 376 N CB 0.858 39.337 38.487 -0.014 0.000 1.066 376 N HN 0.004 nan 8.380 nan 0.000 0.474 377 V N 1.808 121.706 119.914 -0.028 0.000 3.077 377 V HA 0.378 4.498 4.120 -0.000 0.000 0.299 377 V C -0.286 175.779 176.094 -0.048 0.000 1.276 377 V CA -0.599 61.678 62.300 -0.037 0.000 0.993 377 V CB 2.250 34.061 31.823 -0.021 0.000 1.076 377 V HN 0.756 nan 8.190 nan 0.000 0.434 378 T N 2.079 116.625 114.554 -0.014 0.000 2.927 378 T HA 0.521 4.871 4.350 -0.000 0.000 0.281 378 T C 1.044 175.730 174.700 -0.022 0.000 0.998 378 T CA 0.130 62.221 62.100 -0.016 0.000 1.019 378 T CB 1.572 70.463 68.868 0.038 0.000 1.061 378 T HN 0.596 nan 8.240 nan 0.000 0.518 379 V N 0.912 120.786 119.914 -0.067 0.000 2.343 379 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 379 V C 2.528 178.617 176.094 -0.007 0.000 1.051 379 V CA 2.030 64.279 62.300 -0.084 0.000 1.036 379 V CB -1.323 30.409 31.823 -0.152 0.000 0.654 379 V HN 1.003 nan 8.190 nan 0.000 0.451 380 H N -0.367 118.712 119.070 0.015 0.000 2.352 380 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 380 H C 2.561 177.906 175.328 0.028 0.000 1.097 380 H CA 1.789 57.852 56.048 0.026 0.000 1.311 380 H CB 0.106 29.889 29.762 0.036 0.000 1.377 380 H HN 0.497 nan 8.280 nan 0.000 0.504 381 Q N 0.143 120.050 119.800 0.177 0.000 2.119 381 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 381 Q C 2.325 178.436 176.000 0.185 0.000 0.972 381 Q CA 0.976 56.875 55.803 0.160 0.000 0.847 381 Q CB 0.094 28.926 28.738 0.156 0.000 0.903 381 Q HN 0.512 nan 8.270 nan 0.000 0.433 382 L N 0.340 121.652 121.223 0.149 0.000 2.156 382 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 382 L C 2.340 179.213 176.870 0.004 0.000 1.095 382 L CA 1.096 56.006 54.840 0.116 0.000 0.770 382 L CB -0.304 41.786 42.059 0.053 0.000 0.914 382 L HN 0.294 nan 8.230 nan 0.000 0.439 383 Q N -0.281 119.548 119.800 0.048 0.000 2.083 383 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 383 Q C 1.219 177.210 176.000 -0.014 0.000 0.969 383 Q CA 1.237 57.084 55.803 0.073 0.000 0.838 383 Q CB 0.080 28.894 28.738 0.127 0.000 0.900 383 Q HN 0.488 nan 8.270 nan 0.000 0.436 384 D N -0.307 120.061 120.400 -0.053 0.000 2.354 384 D HA 0.020 4.660 4.640 -0.000 0.000 0.209 384 D C -0.114 175.986 176.300 -0.334 0.000 1.015 384 D CA 0.144 54.058 54.000 -0.144 0.000 0.867 384 D CB 0.466 41.229 40.800 -0.062 0.000 0.933 384 D HN 0.009 nan 8.370 nan 0.000 0.520 385 R N 0.594 120.807 120.500 -0.478 0.000 3.423 385 R HA -0.111 4.229 4.340 -0.000 0.000 0.271 385 R C 0.033 175.903 176.300 -0.717 0.000 1.093 385 R CA 0.624 56.093 56.100 -1.051 0.000 0.730 385 R CB -3.389 26.193 30.300 -1.196 0.000 1.190 385 R HN 0.402 nan 8.270 nan 0.000 0.437 386 T N -3.304 111.156 114.554 -0.158 0.000 2.940 386 T HA 0.951 5.301 4.350 -0.000 0.000 0.288 386 T C 0.177 174.974 174.700 0.162 0.000 1.045 386 T CA -0.184 61.896 62.100 -0.032 0.000 1.018 386 T CB 2.993 71.837 68.868 -0.041 0.000 1.151 386 T HN 0.526 nan 8.240 nan 0.000 0.529 387 A N 0.000 122.858 122.820 0.063 0.000 2.254 387 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 387 A CA 0.000 52.051 52.037 0.024 0.000 0.836 387 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 387 A HN 0.000 nan 8.150 nan 0.000 0.486