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 3ii6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MERKISRIHL VSEPSITHFL QVSWEKTLES GFVITLTDGH SAWTGTVSES DATA SEQUENCE EISQEADDME MEKGKYVGEL RKALLSGAGP ADVYTFNFSK ESCYFFFEKN DATA SEQUENCE LKDVSFRLGS FNLEKVENPA EVIRELICYC LDTTAENQAK NEHLQKENER DATA SEQUENCE LLRDWNDVQG RFEKCVSAKE ALETDLYKRF ILVLNEKKTK IRSLHNKLLN DATA SEQUENCE A 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 0.000 176.061 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.137 55.300 -0.271 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 E N 3.693 123.449 120.200 -0.741 0.000 2.345 2 E HA 0.633 4.980 4.350 -0.005 0.000 0.259 2 E C -0.380 175.612 176.600 -1.013 0.000 1.117 2 E CA -0.724 55.110 56.400 -0.943 0.000 0.913 2 E CB 1.504 30.429 29.700 -1.291 0.000 1.057 2 E HN 0.737 nan 8.360 nan 0.000 0.432 3 R N -0.259 119.866 120.500 -0.625 0.000 2.795 3 R HA 0.633 4.970 4.340 -0.005 0.000 0.268 3 R C -1.553 174.748 176.300 0.002 0.000 1.041 3 R CA -1.095 54.821 56.100 -0.306 0.000 0.927 3 R CB 1.427 31.524 30.300 -0.338 0.000 1.235 3 R HN 0.279 nan 8.270 nan 0.000 0.463 4 K N 1.757 122.229 120.400 0.121 0.000 2.636 4 K HA 0.350 4.666 4.320 -0.005 0.000 0.286 4 K C -2.059 174.572 176.600 0.052 0.000 1.100 4 K CA -0.369 56.014 56.287 0.161 0.000 0.991 4 K CB 0.774 33.455 32.500 0.302 0.000 1.323 4 K HN 0.690 nan 8.250 nan 0.000 0.478 5 I N 2.761 123.353 120.570 0.037 0.000 2.353 5 I HA 0.437 4.604 4.170 -0.005 0.000 0.293 5 I C -0.238 175.906 176.117 0.045 0.000 0.992 5 I CA -0.351 60.958 61.300 0.015 0.000 1.268 5 I CB 1.839 39.836 38.000 -0.006 0.000 1.387 5 I HN 0.537 nan 8.210 nan 0.000 0.478 6 S N 5.404 121.125 115.700 0.036 0.000 2.594 6 S HA 0.593 5.060 4.470 -0.005 0.000 0.296 6 S C -0.497 174.137 174.600 0.057 0.000 1.124 6 S CA -1.103 57.105 58.200 0.012 0.000 1.011 6 S CB 1.575 64.720 63.200 -0.092 0.000 1.016 6 S HN 0.690 nan 8.310 nan 0.000 0.485 7 R N 2.613 123.170 120.500 0.095 0.000 2.349 7 R HA 0.758 5.095 4.340 -0.005 0.000 0.299 7 R C -0.027 176.197 176.300 -0.126 0.000 1.027 7 R CA -0.723 55.367 56.100 -0.016 0.000 0.958 7 R CB 0.413 30.721 30.300 0.014 0.000 1.047 7 R HN 0.809 nan 8.270 nan 0.000 0.468 8 I N -0.990 119.425 120.570 -0.258 0.000 3.522 8 I HA 0.602 4.769 4.170 -0.005 0.000 0.292 8 I C -1.081 174.902 176.117 -0.223 0.000 1.147 8 I CA -1.527 59.666 61.300 -0.178 0.000 1.032 8 I CB 2.276 40.011 38.000 -0.441 0.000 1.337 8 I HN 0.693 nan 8.210 nan 0.000 0.496 9 H N 0.821 119.908 119.070 0.028 0.000 2.759 9 H HA 0.577 5.129 4.556 -0.006 0.000 0.354 9 H C -1.051 174.314 175.328 0.061 0.000 1.074 9 H CA -0.436 55.633 56.048 0.034 0.000 1.226 9 H CB 2.102 31.899 29.762 0.059 0.000 1.648 9 H HN 0.438 nan 8.280 nan 0.000 0.529 10 L N 3.032 124.266 121.223 0.018 0.000 2.395 10 L HA 0.103 4.439 4.340 -0.005 0.000 0.269 10 L C 1.096 177.977 176.870 0.017 0.000 1.133 10 L CA -0.448 54.377 54.840 -0.024 0.000 0.812 10 L CB 1.179 43.114 42.059 -0.206 0.000 1.125 10 L HN 0.561 nan 8.230 nan 0.000 0.452 11 V N 1.026 120.926 119.914 -0.023 0.000 2.282 11 V HA -0.296 3.821 4.120 -0.005 0.000 0.249 11 V C 2.214 178.296 176.094 -0.020 0.000 1.057 11 V CA 2.259 64.544 62.300 -0.024 0.000 1.032 11 V CB -0.627 31.163 31.823 -0.054 0.000 0.645 11 V HN 0.971 nan 8.190 nan 0.000 0.447 12 S N -0.415 115.258 115.700 -0.044 0.000 2.441 12 S HA -0.210 4.257 4.470 -0.005 0.000 0.242 12 S C 0.917 175.512 174.600 -0.009 0.000 1.018 12 S CA 1.463 59.645 58.200 -0.030 0.000 0.988 12 S CB -0.295 62.878 63.200 -0.045 0.000 0.778 12 S HN 0.804 nan 8.310 nan 0.000 0.498 13 E N -0.456 119.741 120.200 -0.004 0.000 3.832 13 E HA 0.176 4.523 4.350 -0.005 0.000 0.250 13 E C -2.251 174.404 176.600 0.091 0.000 1.215 13 E CA -1.355 55.063 56.400 0.030 0.000 1.179 13 E CB 1.123 30.828 29.700 0.008 0.000 1.270 13 E HN 0.062 nan 8.360 nan 0.000 0.405 14 P HA -0.321 nan 4.420 nan 0.000 0.222 14 P C 1.401 178.814 177.300 0.188 0.000 1.159 14 P CA 1.545 64.708 63.100 0.105 0.000 0.920 14 P CB 0.286 32.015 31.700 0.049 0.000 0.793 15 S N -2.120 113.676 115.700 0.161 0.000 2.441 15 S HA 0.053 4.520 4.470 -0.005 0.000 0.224 15 S C 0.913 175.629 174.600 0.194 0.000 1.043 15 S CA -0.199 58.103 58.200 0.170 0.000 0.948 15 S CB -0.344 62.912 63.200 0.095 0.000 0.810 15 S HN -0.178 nan 8.310 nan 0.000 0.504 16 I N 4.265 124.918 120.570 0.137 0.000 2.578 16 I HA 0.094 4.261 4.170 -0.005 0.000 0.286 16 I C 0.501 176.595 176.117 -0.038 0.000 1.126 16 I CA 0.326 61.674 61.300 0.081 0.000 1.380 16 I CB -0.618 37.465 38.000 0.138 0.000 1.408 16 I HN 0.151 nan 8.210 nan 0.000 0.532 17 T N 6.985 121.401 114.554 -0.231 0.000 2.932 17 T HA 0.183 4.530 4.350 -0.005 0.000 0.312 17 T C 0.001 174.398 174.700 -0.504 0.000 1.071 17 T CA 0.230 62.016 62.100 -0.523 0.000 1.128 17 T CB 0.512 69.088 68.868 -0.488 0.000 0.984 17 T HN 0.493 nan 8.240 nan 0.000 0.549 18 H N -0.426 118.160 119.070 -0.806 0.000 3.008 18 H HA 0.608 5.161 4.556 -0.005 0.000 0.354 18 H C -1.397 173.415 175.328 -0.860 0.000 1.252 18 H CA -0.777 54.912 56.048 -0.598 0.000 1.117 18 H CB 1.245 30.814 29.762 -0.322 0.000 1.857 18 H HN 0.531 nan 8.280 nan 0.000 0.547 19 F N 1.318 121.239 119.950 -0.048 0.000 2.557 19 F HA 0.360 4.884 4.527 -0.005 0.000 0.316 19 F C -1.083 174.636 175.800 -0.136 0.000 1.141 19 F CA -0.709 57.233 58.000 -0.097 0.000 0.922 19 F CB 1.303 40.252 39.000 -0.086 0.000 1.194 19 F HN 0.142 nan 8.300 nan 0.000 0.443 20 L N 3.515 124.721 121.223 -0.028 0.000 2.295 20 L HA 0.494 4.831 4.340 -0.005 0.000 0.285 20 L C -0.484 176.326 176.870 -0.100 0.000 1.035 20 L CA -0.379 54.364 54.840 -0.163 0.000 0.806 20 L CB 1.480 43.347 42.059 -0.320 0.000 1.214 20 L HN 0.740 nan 8.230 nan 0.000 0.426 21 Q N 4.106 123.839 119.800 -0.111 0.000 2.325 21 Q HA 0.685 5.022 4.340 -0.005 0.000 0.270 21 Q C -1.684 174.260 176.000 -0.092 0.000 1.020 21 Q CA -0.658 55.090 55.803 -0.092 0.000 0.785 21 Q CB 1.692 30.372 28.738 -0.096 0.000 1.259 21 Q HN 0.525 nan 8.270 nan 0.000 0.452 22 V N 1.864 121.746 119.914 -0.053 0.000 3.267 22 V HA 0.797 4.914 4.120 -0.005 0.000 0.317 22 V C -0.550 175.676 176.094 0.220 0.000 1.131 22 V CA -0.740 61.566 62.300 0.010 0.000 1.031 22 V CB 2.018 33.728 31.823 -0.188 0.000 1.159 22 V HN 0.936 nan 8.190 nan 0.000 0.454 23 S N -0.153 115.841 115.700 0.490 0.000 2.669 23 S HA 0.551 5.018 4.470 -0.005 0.000 0.304 23 S C -1.236 173.710 174.600 0.578 0.000 1.021 23 S CA -0.827 57.575 58.200 0.337 0.000 0.854 23 S CB 0.707 63.939 63.200 0.054 0.000 1.048 23 S HN 1.211 nan 8.310 nan 0.000 0.452 24 W N 1.175 122.472 121.300 -0.005 0.000 2.809 24 W HA 0.825 5.482 4.660 -0.005 0.000 0.431 24 W C -2.016 174.511 176.519 0.014 0.000 0.970 24 W CA -0.831 56.535 57.345 0.036 0.000 1.382 24 W CB 0.484 29.988 29.460 0.073 0.000 1.381 24 W HN 0.655 nan 8.180 nan 0.000 0.647 25 E N 1.211 121.471 120.200 0.101 0.000 2.397 25 E HA 0.110 4.457 4.350 -0.005 0.000 0.293 25 E C -0.915 175.772 176.600 0.146 0.000 0.930 25 E CA -0.884 55.504 56.400 -0.021 0.000 0.793 25 E CB 1.639 31.342 29.700 0.004 0.000 1.259 25 E HN 0.326 nan 8.360 nan 0.000 0.406 26 K N 2.914 123.359 120.400 0.076 0.000 2.243 26 K HA 0.141 4.458 4.320 -0.005 0.000 0.232 26 K C -0.701 176.037 176.600 0.231 0.000 1.237 26 K CA 0.125 56.527 56.287 0.193 0.000 1.161 26 K CB -0.396 32.146 32.500 0.070 0.000 1.505 26 K HN 0.387 nan 8.250 nan 0.000 0.271 27 T N -0.278 114.446 114.554 0.283 0.000 2.910 27 T HA 0.280 4.627 4.350 -0.005 0.000 0.287 27 T C 0.914 175.782 174.700 0.279 0.000 1.050 27 T CA -0.964 61.290 62.100 0.257 0.000 1.011 27 T CB 1.324 70.268 68.868 0.126 0.000 1.195 27 T HN 0.255 nan 8.240 nan 0.000 0.540 28 L N 0.326 121.494 121.223 -0.093 0.000 2.209 28 L HA 0.204 4.541 4.340 -0.005 0.000 0.207 28 L C 2.631 179.532 176.870 0.051 0.000 1.094 28 L CA 1.297 55.931 54.840 -0.342 0.000 0.790 28 L CB -0.360 41.343 42.059 -0.592 0.000 0.932 28 L HN 0.904 nan 8.230 nan 0.000 0.447 29 E N -0.748 119.488 120.200 0.061 0.000 2.267 29 E HA -0.225 4.122 4.350 -0.005 0.000 0.197 29 E C 1.851 178.538 176.600 0.144 0.000 0.998 29 E CA 1.141 57.612 56.400 0.117 0.000 0.830 29 E CB 0.020 29.771 29.700 0.086 0.000 0.751 29 E HN 0.603 nan 8.360 nan 0.000 0.491 30 S N -0.767 115.027 115.700 0.157 0.000 2.603 30 S HA 0.268 4.734 4.470 -0.005 0.000 0.220 30 S C 0.740 175.423 174.600 0.139 0.000 0.967 30 S CA 0.152 58.438 58.200 0.142 0.000 0.920 30 S CB 0.337 63.625 63.200 0.147 0.000 0.773 30 S HN 0.481 nan 8.310 nan 0.000 0.529 31 G N 0.573 109.478 108.800 0.175 0.000 2.555 31 G HA2 0.301 4.257 3.960 -0.005 0.000 0.686 31 G HA3 0.301 4.257 3.960 -0.005 0.000 0.686 31 G C -0.904 174.120 174.900 0.207 0.000 1.275 31 G CA -0.645 44.493 45.100 0.062 0.000 0.871 31 G HN 1.164 nan 8.290 nan 0.000 0.603 32 F N -3.034 116.932 119.950 0.027 0.000 2.807 32 F HA 0.796 5.320 4.527 -0.005 0.000 0.316 32 F C -0.490 175.285 175.800 -0.041 0.000 1.162 32 F CA -1.426 56.594 58.000 0.034 0.000 0.910 32 F CB 0.845 39.828 39.000 -0.029 0.000 1.314 32 F HN 0.677 nan 8.300 nan 0.000 0.454 33 V N 1.632 121.675 119.914 0.215 0.000 3.019 33 V HA 0.632 4.748 4.120 -0.005 0.000 0.317 33 V C -0.752 175.373 176.094 0.052 0.000 1.094 33 V CA -0.910 61.409 62.300 0.032 0.000 1.000 33 V CB 2.159 33.989 31.823 0.013 0.000 1.060 33 V HN 0.832 nan 8.190 nan 0.000 0.443 34 I N 1.464 121.990 120.570 -0.072 0.000 2.707 34 I HA 0.176 4.343 4.170 -0.005 0.000 0.264 34 I C -0.349 175.665 176.117 -0.172 0.000 1.469 34 I CA 0.181 61.394 61.300 -0.146 0.000 0.914 34 I CB 0.855 38.682 38.000 -0.287 0.000 1.419 34 I HN 0.692 nan 8.210 nan 0.000 0.527 35 T N 5.485 119.971 114.554 -0.114 0.000 2.832 35 T HA 0.391 4.738 4.350 -0.005 0.000 0.296 35 T C -0.177 174.468 174.700 -0.092 0.000 0.968 35 T CA -0.115 61.943 62.100 -0.070 0.000 1.107 35 T CB 1.579 70.418 68.868 -0.047 0.000 0.916 35 T HN 0.353 nan 8.240 nan 0.000 0.517 36 L N 2.518 123.715 121.223 -0.042 0.000 2.365 36 L HA 0.910 5.247 4.340 -0.005 0.000 0.267 36 L C 0.049 177.058 176.870 0.232 0.000 1.033 36 L CA -0.037 54.793 54.840 -0.017 0.000 0.802 36 L CB 2.250 44.145 42.059 -0.272 0.000 1.267 36 L HN 0.760 nan 8.230 nan 0.000 0.457 37 T N -0.670 114.044 114.554 0.267 0.000 2.770 37 T HA 0.315 4.662 4.350 -0.005 0.000 0.323 37 T C -1.197 173.588 174.700 0.141 0.000 1.683 37 T CA 0.101 62.389 62.100 0.312 0.000 1.024 37 T CB 0.945 69.898 68.868 0.142 0.000 1.557 37 T HN 0.886 nan 8.240 nan 0.000 0.494 38 D N 0.312 120.769 120.400 0.095 0.000 2.503 38 D HA 0.290 4.927 4.640 -0.005 0.000 0.218 38 D C 1.223 177.536 176.300 0.023 0.000 1.183 38 D CA 0.407 54.279 54.000 -0.214 0.000 0.827 38 D CB 0.328 40.882 40.800 -0.411 0.000 1.034 38 D HN 1.442 nan 8.370 nan 0.000 0.510 39 G N 0.619 109.483 108.800 0.106 0.000 2.131 39 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.201 39 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.201 39 G C 0.369 175.289 174.900 0.033 0.000 1.000 39 G CA 0.372 45.520 45.100 0.081 0.000 0.680 39 G HN 0.488 nan 8.290 nan 0.000 0.514 40 H N -1.648 117.420 119.070 -0.004 0.000 1.943 40 H HA 0.158 4.711 4.556 -0.005 0.000 0.139 40 H C 0.966 176.256 175.328 -0.064 0.000 0.981 40 H CA 1.257 57.298 56.048 -0.011 0.000 0.749 40 H CB 0.531 30.310 29.762 0.028 0.000 0.643 40 H HN 0.460 nan 8.280 nan 0.000 0.334 41 S N -0.236 115.485 115.700 0.035 0.000 2.851 41 S HA 0.844 5.311 4.470 -0.005 0.000 0.317 41 S C -1.001 173.307 174.600 -0.487 0.000 1.144 41 S CA -0.175 57.843 58.200 -0.303 0.000 0.862 41 S CB 2.773 65.698 63.200 -0.457 0.000 1.259 41 S HN 0.483 nan 8.310 nan 0.000 0.564 42 A N 0.771 122.984 122.820 -1.012 0.000 2.508 42 A HA 0.511 4.828 4.320 -0.005 0.000 0.297 42 A C -1.878 175.411 177.584 -0.492 0.000 1.036 42 A CA -0.651 51.083 52.037 -0.504 0.000 0.957 42 A CB 0.501 19.364 19.000 -0.228 0.000 1.428 42 A HN 0.638 nan 8.150 nan 0.000 0.393 43 W N 1.811 123.098 121.300 -0.020 0.000 2.627 43 W HA 0.678 5.334 4.660 -0.005 0.000 0.339 43 W C -0.049 176.440 176.519 -0.049 0.000 1.058 43 W CA -0.445 56.902 57.345 0.002 0.000 1.223 43 W CB 2.630 32.099 29.460 0.016 0.000 1.389 43 W HN 0.700 nan 8.180 nan 0.000 0.541 44 T N 0.053 114.737 114.554 0.216 0.000 2.573 44 T HA 0.855 5.201 4.350 -0.005 0.000 0.259 44 T C -0.189 174.552 174.700 0.069 0.000 0.886 44 T CA -0.150 61.998 62.100 0.081 0.000 1.110 44 T CB 1.875 70.761 68.868 0.030 0.000 1.421 44 T HN 0.775 nan 8.240 nan 0.000 0.523 45 G N -0.055 108.747 108.800 0.004 0.000 2.326 45 G HA2 0.403 4.359 3.960 -0.005 0.000 0.413 45 G HA3 0.403 4.359 3.960 -0.005 0.000 0.413 45 G C -1.339 173.489 174.900 -0.120 0.000 1.444 45 G CA -0.647 44.442 45.100 -0.018 0.000 1.002 45 G HN 0.757 nan 8.290 nan 0.000 0.649 46 T N -0.511 113.964 114.554 -0.132 0.000 2.912 46 T HA 0.735 5.082 4.350 -0.005 0.000 0.299 46 T C -0.408 174.123 174.700 -0.281 0.000 1.052 46 T CA -0.580 61.395 62.100 -0.208 0.000 0.996 46 T CB 2.159 70.963 68.868 -0.108 0.000 1.070 46 T HN 1.005 nan 8.240 nan 0.000 0.465 47 V N 2.040 121.642 119.914 -0.521 0.000 2.960 47 V HA 0.895 5.012 4.120 -0.005 0.000 0.315 47 V C -0.149 175.728 176.094 -0.363 0.000 1.087 47 V CA -0.796 61.202 62.300 -0.505 0.000 0.982 47 V CB 2.252 33.470 31.823 -1.008 0.000 1.039 47 V HN 1.113 nan 8.190 nan 0.000 0.437 48 S N 0.238 115.841 115.700 -0.163 0.000 2.599 48 S HA 0.461 4.928 4.470 -0.005 0.000 0.287 48 S C 0.638 175.242 174.600 0.007 0.000 1.105 48 S CA -0.189 57.975 58.200 -0.060 0.000 0.899 48 S CB 1.900 65.087 63.200 -0.020 0.000 1.100 48 S HN 0.799 nan 8.310 nan 0.000 0.482 49 E N 1.289 121.511 120.200 0.037 0.000 2.169 49 E HA -0.238 4.109 4.350 -0.005 0.000 0.202 49 E C 1.693 178.341 176.600 0.081 0.000 1.016 49 E CA 2.395 58.839 56.400 0.072 0.000 0.817 49 E CB -0.232 29.507 29.700 0.066 0.000 0.736 49 E HN 0.755 nan 8.360 nan 0.000 0.462 50 S N -1.253 114.484 115.700 0.062 0.000 2.499 50 S HA 0.060 4.526 4.470 -0.005 0.000 0.225 50 S C 1.761 176.399 174.600 0.063 0.000 1.050 50 S CA 0.251 58.487 58.200 0.059 0.000 0.928 50 S CB -0.068 63.158 63.200 0.043 0.000 0.803 50 S HN 0.280 nan 8.310 nan 0.000 0.506 51 E N 1.456 121.695 120.200 0.064 0.000 2.070 51 E HA -0.127 4.220 4.350 -0.005 0.000 0.197 51 E C 1.841 178.510 176.600 0.115 0.000 1.004 51 E CA 1.711 58.158 56.400 0.078 0.000 0.805 51 E CB -0.523 29.223 29.700 0.077 0.000 0.744 51 E HN 0.549 nan 8.360 nan 0.000 0.451 52 I N 0.859 121.527 120.570 0.164 0.000 2.151 52 I HA -0.326 3.840 4.170 -0.005 0.000 0.243 52 I C 2.425 178.658 176.117 0.192 0.000 1.080 52 I CA 1.095 62.561 61.300 0.277 0.000 1.339 52 I CB -0.171 38.023 38.000 0.324 0.000 1.039 52 I HN -0.014 nan 8.210 nan 0.000 0.409 53 S N -0.501 115.274 115.700 0.124 0.000 2.423 53 S HA -0.222 4.245 4.470 -0.005 0.000 0.231 53 S C 1.741 176.345 174.600 0.008 0.000 1.014 53 S CA 1.351 59.596 58.200 0.076 0.000 0.965 53 S CB -0.147 63.092 63.200 0.064 0.000 0.785 53 S HN 0.469 nan 8.310 nan 0.000 0.495 54 Q N 1.803 121.604 119.800 0.003 0.000 2.013 54 Q HA 0.001 4.338 4.340 -0.005 0.000 0.195 54 Q C 1.856 177.814 176.000 -0.071 0.000 0.974 54 Q CA 1.648 57.440 55.803 -0.018 0.000 0.826 54 Q CB -0.823 27.921 28.738 0.010 0.000 0.895 54 Q HN 0.142 nan 8.270 nan 0.000 0.448 55 E N 0.561 120.714 120.200 -0.079 0.000 2.181 55 E HA -0.321 4.026 4.350 -0.005 0.000 0.225 55 E C 1.762 178.108 176.600 -0.424 0.000 1.073 55 E CA 2.531 58.818 56.400 -0.188 0.000 0.916 55 E CB -1.024 28.618 29.700 -0.097 0.000 0.793 55 E HN 0.492 nan 8.360 nan 0.000 0.472 56 A N 0.442 122.920 122.820 -0.571 0.000 1.908 56 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 56 A C 2.182 179.619 177.584 -0.244 0.000 1.181 56 A CA 1.940 53.629 52.037 -0.580 0.000 0.627 56 A CB -0.809 18.009 19.000 -0.303 0.000 0.818 56 A HN 0.371 nan 8.150 nan 0.000 0.445 57 D N 0.018 120.330 120.400 -0.145 0.000 2.123 57 D HA -0.159 4.478 4.640 -0.005 0.000 0.196 57 D C 1.084 177.337 176.300 -0.079 0.000 0.992 57 D CA 1.579 55.532 54.000 -0.079 0.000 0.833 57 D CB -0.247 40.524 40.800 -0.048 0.000 0.954 57 D HN 0.374 nan 8.370 nan 0.000 0.455 58 D N -0.342 119.999 120.400 -0.098 0.000 2.263 58 D HA -0.094 4.543 4.640 -0.005 0.000 0.208 58 D C 1.743 177.993 176.300 -0.083 0.000 0.971 58 D CA 0.580 54.532 54.000 -0.081 0.000 0.867 58 D CB -0.166 40.583 40.800 -0.085 0.000 0.929 58 D HN 0.372 nan 8.370 nan 0.000 0.492 59 M N -0.380 119.149 119.600 -0.118 0.000 2.495 59 M HA 0.095 4.572 4.480 -0.005 0.000 0.237 59 M C -0.211 176.061 176.300 -0.047 0.000 1.131 59 M CA 0.113 55.365 55.300 -0.080 0.000 1.032 59 M CB 0.108 32.649 32.600 -0.099 0.000 1.513 59 M HN -0.211 nan 8.290 nan 0.000 0.488 60 E N 1.433 121.605 120.200 -0.048 0.000 2.328 60 E HA -0.215 4.132 4.350 -0.005 0.000 0.233 60 E C -0.220 176.371 176.600 -0.016 0.000 1.219 60 E CA 0.451 56.835 56.400 -0.026 0.000 0.717 60 E CB -0.988 28.704 29.700 -0.014 0.000 1.210 60 E HN 0.543 nan 8.360 nan 0.000 0.381 61 M N 1.203 120.791 119.600 -0.020 0.000 2.321 61 M HA 0.247 4.724 4.480 -0.005 0.000 0.315 61 M C -0.250 176.072 176.300 0.036 0.000 1.052 61 M CA -1.005 54.304 55.300 0.015 0.000 0.936 61 M CB 1.359 33.982 32.600 0.039 0.000 1.639 61 M HN 0.027 nan 8.290 nan 0.000 0.433 62 E N 4.794 125.020 120.200 0.044 0.000 2.900 62 E HA -0.088 4.259 4.350 -0.005 0.000 0.259 62 E C -0.947 175.714 176.600 0.101 0.000 0.918 62 E CA 1.001 57.435 56.400 0.057 0.000 0.960 62 E CB 0.344 30.069 29.700 0.041 0.000 0.908 62 E HN 0.630 nan 8.360 nan 0.000 0.511 63 K N 2.736 123.198 120.400 0.103 0.000 2.159 63 K HA 0.243 4.560 4.320 -0.005 0.000 0.242 63 K C 1.085 177.755 176.600 0.117 0.000 1.043 63 K CA 0.819 57.195 56.287 0.150 0.000 0.856 63 K CB -0.069 32.505 32.500 0.124 0.000 1.072 63 K HN 0.832 nan 8.250 nan 0.000 0.514 64 G N 0.936 109.795 108.800 0.099 0.000 3.487 64 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.295 64 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.295 64 G C 1.010 175.940 174.900 0.051 0.000 1.454 64 G CA 0.618 45.752 45.100 0.057 0.000 1.039 64 G HN 0.689 nan 8.290 nan 0.000 0.624 65 K N -0.709 119.729 120.400 0.063 0.000 2.090 65 K HA -0.297 4.020 4.320 -0.005 0.000 0.218 65 K C 2.242 178.898 176.600 0.093 0.000 1.055 65 K CA 3.046 59.374 56.287 0.069 0.000 0.941 65 K CB -0.420 32.124 32.500 0.074 0.000 0.722 65 K HN 0.571 nan 8.250 nan 0.000 0.458 66 Y N 0.779 121.101 120.300 0.038 0.000 2.163 66 Y HA -0.173 4.374 4.550 -0.005 0.000 0.288 66 Y C 1.879 177.818 175.900 0.065 0.000 1.136 66 Y CA 1.334 59.467 58.100 0.056 0.000 1.147 66 Y CB -0.337 38.158 38.460 0.058 0.000 0.987 66 Y HN -0.125 nan 8.280 nan 0.000 0.509 67 V N 0.561 120.352 119.914 -0.205 0.000 2.332 67 V HA -0.285 3.832 4.120 -0.005 0.000 0.248 67 V C 2.702 178.673 176.094 -0.205 0.000 1.055 67 V CA 1.790 63.949 62.300 -0.235 0.000 1.038 67 V CB -1.789 29.992 31.823 -0.069 0.000 0.651 67 V HN 0.622 nan 8.190 nan 0.000 0.450 68 G N 0.137 108.871 108.800 -0.110 0.000 2.681 68 G HA2 -0.338 3.618 3.960 -0.005 0.000 0.220 68 G HA3 -0.338 3.618 3.960 -0.005 0.000 0.220 68 G C 1.449 176.292 174.900 -0.095 0.000 1.210 68 G CA 1.227 46.283 45.100 -0.073 0.000 0.783 68 G HN 0.486 nan 8.290 nan 0.000 0.609 69 E N 0.324 120.472 120.200 -0.087 0.000 2.058 69 E HA -0.075 4.271 4.350 -0.005 0.000 0.194 69 E C 2.717 179.232 176.600 -0.141 0.000 0.997 69 E CA 0.478 56.856 56.400 -0.037 0.000 0.801 69 E CB -0.533 29.203 29.700 0.059 0.000 0.746 69 E HN 0.451 nan 8.360 nan 0.000 0.450 70 L N 0.774 121.816 121.223 -0.301 0.000 2.042 70 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 70 L C 2.650 179.305 176.870 -0.358 0.000 1.076 70 L CA 1.586 56.249 54.840 -0.295 0.000 0.749 70 L CB -0.337 41.499 42.059 -0.372 0.000 0.893 70 L HN 0.182 nan 8.230 nan 0.000 0.432 71 R N 0.029 120.333 120.500 -0.327 0.000 2.070 71 R HA -0.172 4.165 4.340 -0.005 0.000 0.233 71 R C 2.188 178.316 176.300 -0.286 0.000 1.137 71 R CA 1.094 56.997 56.100 -0.330 0.000 0.945 71 R CB -0.545 29.613 30.300 -0.237 0.000 0.845 71 R HN 0.346 nan 8.270 nan 0.000 0.430 72 K N 1.059 121.324 120.400 -0.226 0.000 2.044 72 K HA -0.134 4.183 4.320 -0.005 0.000 0.210 72 K C 2.394 178.711 176.600 -0.472 0.000 1.049 72 K CA 1.637 57.791 56.287 -0.221 0.000 0.927 72 K CB -0.324 32.139 32.500 -0.061 0.000 0.713 72 K HN 0.233 nan 8.250 nan 0.000 0.443 73 A N 1.487 123.872 122.820 -0.725 0.000 1.858 73 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 73 A C 2.112 179.457 177.584 -0.399 0.000 1.190 73 A CA 1.378 52.910 52.037 -0.842 0.000 0.617 73 A CB -0.609 18.033 19.000 -0.597 0.000 0.827 73 A HN 0.190 nan 8.150 nan 0.000 0.443 74 L N -1.188 119.763 121.223 -0.453 0.000 2.509 74 L HA 0.161 4.498 4.340 -0.005 0.000 0.222 74 L C 0.910 177.559 176.870 -0.367 0.000 1.123 74 L CA 0.275 54.845 54.840 -0.451 0.000 0.856 74 L CB -0.031 41.671 42.059 -0.595 0.000 0.985 74 L HN 0.286 nan 8.230 nan 0.000 0.456 75 L N -1.229 119.811 121.223 -0.305 0.000 3.229 75 L HA 0.216 4.553 4.340 -0.005 0.000 0.286 75 L C 0.477 177.280 176.870 -0.112 0.000 1.239 75 L CA -0.207 54.503 54.840 -0.217 0.000 1.035 75 L CB 0.351 42.251 42.059 -0.265 0.000 1.408 75 L HN 0.151 nan 8.230 nan 0.000 0.593 76 S N -0.449 115.191 115.700 -0.100 0.000 3.559 76 S HA -0.215 4.252 4.470 -0.005 0.000 0.369 76 S C 1.173 175.765 174.600 -0.013 0.000 0.987 76 S CA 0.545 58.729 58.200 -0.027 0.000 1.187 76 S CB -2.005 61.199 63.200 0.007 0.000 0.914 76 S HN 0.694 nan 8.310 nan 0.000 0.480 77 G N -0.259 108.515 108.800 -0.044 0.000 3.233 77 G HA2 0.465 4.421 3.960 -0.005 0.000 0.227 77 G HA3 0.465 4.421 3.960 -0.005 0.000 0.227 77 G C 0.416 175.340 174.900 0.039 0.000 1.175 77 G CA 0.143 45.233 45.100 -0.017 0.000 0.781 77 G HN 1.249 nan 8.290 nan 0.000 0.542 78 A N 0.659 123.532 122.820 0.089 0.000 2.492 78 A HA 0.604 4.921 4.320 -0.005 0.000 0.254 78 A C 1.219 178.881 177.584 0.130 0.000 1.091 78 A CA 0.253 52.411 52.037 0.200 0.000 0.768 78 A CB 0.172 19.366 19.000 0.324 0.000 1.028 78 A HN 0.460 nan 8.150 nan 0.000 0.498 79 G N 2.468 111.336 108.800 0.112 0.000 2.647 79 G HA2 0.350 4.307 3.960 -0.005 0.000 0.271 79 G HA3 0.350 4.307 3.960 -0.005 0.000 0.271 79 G C -0.660 174.271 174.900 0.052 0.000 1.300 79 G CA -0.179 44.960 45.100 0.064 0.000 0.997 79 G HN 0.550 nan 8.290 nan 0.000 0.533 80 P HA -0.146 nan 4.420 nan 0.000 0.215 80 P C 2.025 179.329 177.300 0.007 0.000 1.157 80 P CA 2.012 65.125 63.100 0.021 0.000 0.868 80 P CB -0.135 31.573 31.700 0.013 0.000 0.788 81 A N 1.166 123.984 122.820 -0.003 0.000 1.848 81 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 81 A C 0.898 178.451 177.584 -0.052 0.000 1.220 81 A CA 1.563 53.584 52.037 -0.026 0.000 0.645 81 A CB -1.821 17.162 19.000 -0.029 0.000 0.842 81 A HN 0.189 nan 8.150 nan 0.000 0.451 82 D N 0.091 120.453 120.400 -0.064 0.000 2.662 82 D HA 0.220 4.857 4.640 -0.005 0.000 0.237 82 D C -0.624 175.536 176.300 -0.233 0.000 1.154 82 D CA 0.635 54.523 54.000 -0.187 0.000 0.861 82 D CB 0.343 41.108 40.800 -0.059 0.000 1.146 82 D HN 0.041 nan 8.370 nan 0.000 0.518 83 V N 4.230 123.918 119.914 -0.377 0.000 2.409 83 V HA 0.282 4.399 4.120 -0.005 0.000 0.291 83 V C -0.483 175.362 176.094 -0.415 0.000 1.020 83 V CA -0.781 61.366 62.300 -0.255 0.000 0.848 83 V CB 0.741 32.485 31.823 -0.132 0.000 0.990 83 V HN 0.342 nan 8.190 nan 0.000 0.430 84 Y N 1.740 121.997 120.300 -0.072 0.000 2.468 84 Y HA 0.684 5.230 4.550 -0.006 0.000 0.342 84 Y C 0.612 176.231 175.900 -0.468 0.000 1.021 84 Y CA -0.583 57.379 58.100 -0.230 0.000 1.079 84 Y CB 2.538 40.875 38.460 -0.206 0.000 1.226 84 Y HN 0.488 nan 8.280 nan 0.000 0.460 85 T N 3.495 117.761 114.554 -0.481 0.000 2.861 85 T HA 0.586 4.933 4.350 -0.005 0.000 0.287 85 T C -1.468 172.779 174.700 -0.755 0.000 1.003 85 T CA -0.708 61.113 62.100 -0.466 0.000 0.977 85 T CB 0.434 69.191 68.868 -0.185 0.000 0.996 85 T HN 0.308 nan 8.240 nan 0.000 0.448 86 F N 2.868 122.781 119.950 -0.062 0.000 2.518 86 F HA 0.532 5.056 4.527 -0.005 0.000 0.323 86 F C 0.568 176.081 175.800 -0.478 0.000 1.129 86 F CA -0.998 56.851 58.000 -0.251 0.000 0.920 86 F CB 1.623 40.634 39.000 0.019 0.000 1.160 86 F HN 0.308 nan 8.300 nan 0.000 0.440 87 N N 3.120 121.329 118.700 -0.819 0.000 2.249 87 N HA 0.515 5.252 4.740 -0.005 0.000 0.296 87 N C -1.918 173.164 175.510 -0.714 0.000 1.051 87 N CA -0.479 52.041 53.050 -0.884 0.000 0.815 87 N CB 3.029 40.585 38.487 -1.552 0.000 1.487 87 N HN 0.514 nan 8.380 nan 0.000 0.475 88 F N 0.774 120.453 119.950 -0.452 0.000 2.604 88 F HA 0.291 4.816 4.527 -0.004 0.000 0.316 88 F C -0.808 174.911 175.800 -0.136 0.000 1.136 88 F CA -0.595 57.275 58.000 -0.217 0.000 0.989 88 F CB 1.734 40.692 39.000 -0.069 0.000 1.258 88 F HN 0.248 nan 8.300 nan 0.000 0.451 89 S N 4.203 119.458 115.700 -0.741 0.000 2.438 89 S HA 0.363 4.830 4.470 -0.005 0.000 0.316 89 S C 0.286 174.266 174.600 -1.033 0.000 1.084 89 S CA -0.721 57.135 58.200 -0.573 0.000 1.107 89 S CB 0.747 63.792 63.200 -0.258 0.000 0.981 89 S HN 0.648 nan 8.310 nan 0.000 0.466 90 K N 3.539 123.568 120.400 -0.618 0.000 2.555 90 K HA 0.143 4.460 4.320 -0.005 0.000 0.193 90 K C 1.144 177.717 176.600 -0.044 0.000 1.032 90 K CA 0.694 56.818 56.287 -0.272 0.000 1.004 90 K CB 0.142 32.725 32.500 0.139 0.000 0.804 90 K HN 0.583 nan 8.250 nan 0.000 0.496 91 E N 0.584 120.716 120.200 -0.114 0.000 2.099 91 E HA -0.055 4.292 4.350 -0.005 0.000 0.191 91 E C 1.620 178.202 176.600 -0.030 0.000 0.962 91 E CA 1.231 57.616 56.400 -0.024 0.000 0.826 91 E CB 0.127 29.809 29.700 -0.030 0.000 0.788 91 E HN 0.401 nan 8.360 nan 0.000 0.461 92 S N 0.310 115.952 115.700 -0.097 0.000 2.548 92 S HA -0.005 4.462 4.470 -0.005 0.000 0.215 92 S C 0.963 175.554 174.600 -0.016 0.000 0.976 92 S CA -0.230 57.943 58.200 -0.044 0.000 0.908 92 S CB -0.659 62.516 63.200 -0.041 0.000 0.781 92 S HN 0.297 nan 8.310 nan 0.000 0.519 93 C N 2.201 121.412 119.300 -0.148 0.000 2.532 93 C HA -0.201 4.256 4.460 -0.005 0.000 0.197 93 C C -0.163 174.884 174.990 0.095 0.000 1.372 93 C CA 0.120 59.010 59.018 -0.214 0.000 2.504 93 C CB -3.169 24.730 27.740 0.265 0.000 1.577 93 C HN 0.685 nan 8.230 nan 0.000 0.329 94 Y N 1.108 121.284 120.300 -0.207 0.000 2.341 94 Y HA 0.645 5.193 4.550 -0.004 0.000 0.338 94 Y C -0.414 175.682 175.900 0.326 0.000 0.965 94 Y CA -1.691 56.492 58.100 0.138 0.000 1.108 94 Y CB 0.722 39.251 38.460 0.114 0.000 1.180 94 Y HN 0.442 nan 8.280 nan 0.000 0.458 95 F N 8.938 128.944 119.950 0.094 0.000 2.427 95 F HA 0.614 5.138 4.527 -0.005 0.000 0.346 95 F C -1.586 174.042 175.800 -0.286 0.000 1.120 95 F CA -1.033 57.043 58.000 0.127 0.000 1.033 95 F CB 0.486 39.709 39.000 0.371 0.000 1.126 95 F HN 0.355 nan 8.300 nan 0.000 0.462 96 F N 5.298 124.796 119.950 -0.752 0.000 2.599 96 F HA 0.805 5.329 4.527 -0.005 0.000 0.311 96 F C -2.004 173.439 175.800 -0.596 0.000 1.076 96 F CA -1.784 55.822 58.000 -0.656 0.000 0.937 96 F CB 1.323 40.022 39.000 -0.501 0.000 1.282 96 F HN 0.354 nan 8.300 nan 0.000 0.460 97 F N -0.409 119.389 119.950 -0.254 0.000 2.588 97 F HA 0.892 5.416 4.527 -0.005 0.000 0.310 97 F C -1.361 174.422 175.800 -0.029 0.000 1.082 97 F CA -1.001 56.869 58.000 -0.217 0.000 0.929 97 F CB 1.946 40.966 39.000 0.033 0.000 1.254 97 F HN 0.735 nan 8.300 nan 0.000 0.455 98 E N 1.320 121.533 120.200 0.021 0.000 2.433 98 E HA 0.462 4.808 4.350 -0.005 0.000 0.273 98 E C -1.838 174.847 176.600 0.141 0.000 0.950 98 E CA -1.442 54.998 56.400 0.066 0.000 0.796 98 E CB 2.939 32.671 29.700 0.053 0.000 1.330 98 E HN 0.650 nan 8.360 nan 0.000 0.455 99 K N 0.894 121.387 120.400 0.155 0.000 2.203 99 K HA 0.336 4.653 4.320 -0.005 0.000 0.251 99 K C -1.092 175.547 176.600 0.065 0.000 0.944 99 K CA -0.678 55.620 56.287 0.018 0.000 0.829 99 K CB 0.996 33.487 32.500 -0.014 0.000 1.125 99 K HN 0.453 nan 8.250 nan 0.000 0.430 100 N N 4.932 123.600 118.700 -0.052 0.000 2.479 100 N HA 0.348 5.085 4.740 -0.005 0.000 0.261 100 N C -1.067 174.457 175.510 0.023 0.000 0.979 100 N CA -0.419 52.648 53.050 0.027 0.000 0.930 100 N CB 1.370 39.841 38.487 -0.027 0.000 1.172 100 N HN 0.369 nan 8.380 nan 0.000 0.499 101 L N 1.435 122.755 121.223 0.162 0.000 2.371 101 L HA 0.389 4.725 4.340 -0.005 0.000 0.262 101 L C 0.474 177.445 176.870 0.169 0.000 1.006 101 L CA -1.026 53.883 54.840 0.116 0.000 0.818 101 L CB 1.791 43.880 42.059 0.049 0.000 1.354 101 L HN 0.326 nan 8.230 nan 0.000 0.415 102 K N 1.193 121.643 120.400 0.083 0.000 2.914 102 K HA -0.264 4.053 4.320 -0.005 0.000 0.253 102 K C -0.223 176.406 176.600 0.049 0.000 0.986 102 K CA 1.121 57.450 56.287 0.069 0.000 0.730 102 K CB -1.570 30.989 32.500 0.099 0.000 1.228 102 K HN 0.918 nan 8.250 nan 0.000 0.483 103 D N -2.401 118.017 120.400 0.031 0.000 3.077 103 D HA -0.181 4.456 4.640 -0.005 0.000 0.217 103 D C 0.441 176.713 176.300 -0.046 0.000 1.162 103 D CA 1.477 55.472 54.000 -0.008 0.000 0.943 103 D CB -1.799 38.991 40.800 -0.016 0.000 1.122 103 D HN 0.449 nan 8.370 nan 0.000 0.413 104 V N -1.421 118.463 119.914 -0.049 0.000 2.716 104 V HA 0.733 4.849 4.120 -0.005 0.000 0.304 104 V C 0.652 176.591 176.094 -0.258 0.000 1.053 104 V CA -0.418 61.720 62.300 -0.269 0.000 0.984 104 V CB 2.138 33.589 31.823 -0.621 0.000 1.021 104 V HN 0.194 nan 8.190 nan 0.000 0.467 105 S N 2.491 117.973 115.700 -0.364 0.000 2.454 105 S HA 0.802 5.269 4.470 -0.005 0.000 0.306 105 S C -1.179 173.227 174.600 -0.323 0.000 1.100 105 S CA -0.494 57.593 58.200 -0.189 0.000 1.087 105 S CB 0.692 63.833 63.200 -0.100 0.000 1.019 105 S HN 0.551 nan 8.310 nan 0.000 0.480 106 F N 2.292 122.216 119.950 -0.042 0.000 2.499 106 F HA 0.519 5.043 4.527 -0.004 0.000 0.333 106 F C 0.240 176.016 175.800 -0.040 0.000 1.138 106 F CA -1.009 56.967 58.000 -0.040 0.000 0.945 106 F CB 1.579 40.565 39.000 -0.024 0.000 1.181 106 F HN 0.703 nan 8.300 nan 0.000 0.435 107 R N 2.252 122.798 120.500 0.077 0.000 2.489 107 R HA 0.286 4.623 4.340 -0.005 0.000 0.287 107 R C -0.324 175.944 176.300 -0.053 0.000 1.053 107 R CA 0.184 56.264 56.100 -0.033 0.000 1.036 107 R CB 0.381 30.616 30.300 -0.108 0.000 0.966 107 R HN 0.697 nan 8.270 nan 0.000 0.432 108 L N 2.547 123.638 121.223 -0.220 0.000 2.537 108 L HA 0.526 4.862 4.340 -0.005 0.000 0.224 108 L C 0.718 177.400 176.870 -0.314 0.000 1.065 108 L CA 1.362 56.115 54.840 -0.144 0.000 0.860 108 L CB 0.082 42.188 42.059 0.079 0.000 1.086 108 L HN 0.982 nan 8.230 nan 0.000 0.482 109 G N -1.843 106.428 108.800 -0.881 0.000 2.368 109 G HA2 0.488 4.445 3.960 -0.005 0.000 0.293 109 G HA3 0.488 4.445 3.960 -0.005 0.000 0.293 109 G C -1.591 172.867 174.900 -0.737 0.000 1.467 109 G CA -0.137 44.588 45.100 -0.625 0.000 0.804 109 G HN -0.045 nan 8.290 nan 0.000 0.535 110 S N -1.038 114.408 115.700 -0.422 0.000 2.632 110 S HA 0.897 5.364 4.470 -0.005 0.000 0.289 110 S C -1.289 173.054 174.600 -0.429 0.000 1.115 110 S CA -0.852 57.059 58.200 -0.481 0.000 0.889 110 S CB 1.851 64.867 63.200 -0.306 0.000 1.116 110 S HN 0.643 nan 8.310 nan 0.000 0.486 111 F N 0.613 120.618 119.950 0.093 0.000 2.578 111 F HA 0.431 4.955 4.527 -0.005 0.000 0.311 111 F C -0.134 175.798 175.800 0.220 0.000 1.094 111 F CA -1.202 56.919 58.000 0.202 0.000 0.923 111 F CB 1.710 40.871 39.000 0.269 0.000 1.230 111 F HN 0.524 nan 8.300 nan 0.000 0.450 112 N N 4.315 123.304 118.700 0.482 0.000 2.415 112 N HA 0.314 5.051 4.740 -0.005 0.000 0.246 112 N C -1.188 174.539 175.510 0.360 0.000 1.078 112 N CA -0.177 53.119 53.050 0.410 0.000 0.942 112 N CB 1.279 39.950 38.487 0.306 0.000 1.140 112 N HN 0.493 nan 8.380 nan 0.000 0.501 113 L N 1.428 122.909 121.223 0.429 0.000 2.325 113 L HA 0.353 4.690 4.340 -0.005 0.000 0.279 113 L C 0.409 177.514 176.870 0.391 0.000 1.054 113 L CA -0.701 54.378 54.840 0.399 0.000 0.804 113 L CB 1.125 43.486 42.059 0.503 0.000 1.200 113 L HN 0.394 nan 8.230 nan 0.000 0.436 114 E N 2.758 123.150 120.200 0.320 0.000 2.145 114 E HA 0.240 4.587 4.350 -0.005 0.000 0.262 114 E C -0.916 175.840 176.600 0.260 0.000 0.883 114 E CA -0.807 55.751 56.400 0.263 0.000 0.748 114 E CB 2.306 32.101 29.700 0.159 0.000 1.140 114 E HN 0.349 nan 8.360 nan 0.000 0.417 115 K N 2.013 122.599 120.400 0.310 0.000 2.527 115 K HA 0.039 4.356 4.320 -0.005 0.000 0.278 115 K C -0.517 176.049 176.600 -0.057 0.000 0.981 115 K CA -0.018 56.301 56.287 0.053 0.000 1.009 115 K CB 0.670 33.183 32.500 0.022 0.000 0.895 115 K HN 0.237 nan 8.250 nan 0.000 0.493 116 V N 3.900 123.689 119.914 -0.208 0.000 2.532 116 V HA 0.056 4.173 4.120 -0.005 0.000 0.295 116 V C 1.025 177.038 176.094 -0.136 0.000 1.041 116 V CA -0.136 62.084 62.300 -0.134 0.000 0.926 116 V CB 1.501 33.251 31.823 -0.123 0.000 0.992 116 V HN 1.034 nan 8.190 nan 0.000 0.457 117 E N 4.454 124.607 120.200 -0.079 0.000 2.046 117 E HA -0.101 4.246 4.350 -0.005 0.000 0.190 117 E C 0.673 177.233 176.600 -0.067 0.000 0.982 117 E CA 0.907 57.271 56.400 -0.061 0.000 0.800 117 E CB -0.137 29.542 29.700 -0.035 0.000 0.756 117 E HN 0.755 nan 8.360 nan 0.000 0.449 118 N N 1.402 120.061 118.700 -0.067 0.000 2.645 118 N HA 0.107 4.844 4.740 -0.005 0.000 0.233 118 N C -2.124 173.334 175.510 -0.087 0.000 1.058 118 N CA -1.372 51.639 53.050 -0.066 0.000 0.942 118 N CB 1.579 40.034 38.487 -0.053 0.000 1.210 118 N HN 0.105 nan 8.380 nan 0.000 0.512 119 P HA 0.051 nan 4.420 nan 0.000 0.216 119 P C 1.326 178.567 177.300 -0.098 0.000 1.151 119 P CA 0.834 63.860 63.100 -0.124 0.000 0.863 119 P CB 0.101 31.713 31.700 -0.146 0.000 0.790 120 A N -0.220 122.549 122.820 -0.085 0.000 2.178 120 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 120 A C 2.110 179.652 177.584 -0.071 0.000 1.157 120 A CA 1.421 53.410 52.037 -0.080 0.000 0.689 120 A CB -1.102 17.854 19.000 -0.074 0.000 0.787 120 A HN 0.206 nan 8.150 nan 0.000 0.465 121 E N -0.698 119.462 120.200 -0.068 0.000 2.079 121 E HA -0.042 4.305 4.350 -0.005 0.000 0.191 121 E C 2.036 178.599 176.600 -0.061 0.000 0.961 121 E CA 0.938 57.303 56.400 -0.059 0.000 0.823 121 E CB 0.046 29.713 29.700 -0.055 0.000 0.789 121 E HN 0.446 nan 8.360 nan 0.000 0.459 122 V N 0.563 120.437 119.914 -0.067 0.000 2.490 122 V HA -0.249 3.868 4.120 -0.005 0.000 0.250 122 V C 2.224 178.271 176.094 -0.078 0.000 1.061 122 V CA 1.331 63.589 62.300 -0.071 0.000 1.064 122 V CB -0.906 30.873 31.823 -0.073 0.000 0.670 122 V HN 0.240 nan 8.190 nan 0.000 0.461 123 I N 0.006 120.529 120.570 -0.079 0.000 2.145 123 I HA -0.293 3.874 4.170 -0.005 0.000 0.244 123 I C 3.079 179.146 176.117 -0.083 0.000 1.075 123 I CA 2.222 63.471 61.300 -0.084 0.000 1.332 123 I CB -0.578 37.374 38.000 -0.080 0.000 1.033 123 I HN 0.249 nan 8.210 nan 0.000 0.410 124 R N 0.213 120.672 120.500 -0.070 0.000 2.073 124 R HA -0.180 4.157 4.340 -0.005 0.000 0.234 124 R C 2.406 178.676 176.300 -0.050 0.000 1.134 124 R CA 1.339 57.404 56.100 -0.059 0.000 0.952 124 R CB -0.295 29.975 30.300 -0.051 0.000 0.850 124 R HN 0.356 nan 8.270 nan 0.000 0.433 125 E N 1.472 121.641 120.200 -0.051 0.000 2.028 125 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 125 E C 1.982 178.561 176.600 -0.035 0.000 0.988 125 E CA 0.969 57.345 56.400 -0.040 0.000 0.799 125 E CB -0.331 29.337 29.700 -0.053 0.000 0.755 125 E HN 0.267 nan 8.360 nan 0.000 0.447 126 L N 1.445 122.625 121.223 -0.072 0.000 1.991 126 L HA -0.183 4.154 4.340 -0.005 0.000 0.221 126 L C 2.389 179.235 176.870 -0.040 0.000 1.079 126 L CA 2.154 56.939 54.840 -0.092 0.000 0.778 126 L CB -0.346 41.636 42.059 -0.128 0.000 0.893 126 L HN 0.311 nan 8.230 nan 0.000 0.437 127 I N -2.275 118.254 120.570 -0.069 0.000 3.864 127 I HA -0.008 4.159 4.170 -0.005 0.000 0.326 127 I C 1.185 177.278 176.117 -0.040 0.000 1.444 127 I CA -0.246 61.011 61.300 -0.072 0.000 1.195 127 I CB -0.357 37.567 38.000 -0.126 0.000 1.124 127 I HN 0.271 nan 8.210 nan 0.000 0.407 128 C N -0.248 119.047 119.300 -0.007 0.000 2.558 128 C HA 0.015 4.472 4.460 -0.005 0.000 0.288 128 C C 2.290 177.297 174.990 0.027 0.000 1.338 128 C CA 0.039 59.055 59.018 -0.003 0.000 1.760 128 C CB -0.907 26.830 27.740 -0.004 0.000 2.159 128 C HN 0.755 nan 8.230 nan 0.000 0.518 129 Y N 0.884 121.136 120.300 -0.080 0.000 2.274 129 Y HA -0.232 4.315 4.550 -0.005 0.000 0.290 129 Y C 2.391 178.244 175.900 -0.079 0.000 1.145 129 Y CA 1.779 59.833 58.100 -0.077 0.000 1.203 129 Y CB -0.320 38.092 38.460 -0.081 0.000 0.984 129 Y HN 0.354 nan 8.280 nan 0.000 0.533 130 C N 0.081 119.420 119.300 0.064 0.000 2.489 130 C HA -0.135 4.321 4.460 -0.005 0.000 0.279 130 C C 2.710 177.642 174.990 -0.096 0.000 1.266 130 C CA 0.988 59.990 59.018 -0.027 0.000 1.707 130 C CB -1.349 26.370 27.740 -0.036 0.000 2.059 130 C HN 0.616 nan 8.230 nan 0.000 0.481 131 L N 0.945 122.122 121.223 -0.077 0.000 2.089 131 L HA -0.257 4.080 4.340 -0.005 0.000 0.213 131 L C 2.162 178.970 176.870 -0.104 0.000 1.079 131 L CA 1.700 56.493 54.840 -0.077 0.000 0.758 131 L CB -0.740 41.284 42.059 -0.059 0.000 0.891 131 L HN 0.388 nan 8.230 nan 0.000 0.433 132 D N -1.011 119.302 120.400 -0.146 0.000 2.103 132 D HA -0.120 4.516 4.640 -0.005 0.000 0.199 132 D C 2.196 178.363 176.300 -0.223 0.000 0.978 132 D CA 1.587 55.478 54.000 -0.181 0.000 0.829 132 D CB -0.305 40.364 40.800 -0.217 0.000 0.981 132 D HN 0.211 nan 8.370 nan 0.000 0.464 133 T N -0.310 114.050 114.554 -0.324 0.000 2.622 133 T HA -0.203 4.144 4.350 -0.005 0.000 0.266 133 T C 2.031 176.635 174.700 -0.159 0.000 1.047 133 T CA 2.127 64.051 62.100 -0.293 0.000 1.159 133 T CB -0.791 67.853 68.868 -0.373 0.000 0.863 133 T HN 0.186 nan 8.240 nan 0.000 0.422 134 T N 1.243 115.725 114.554 -0.121 0.000 2.759 134 T HA -0.062 4.285 4.350 -0.005 0.000 0.269 134 T C 2.115 176.775 174.700 -0.066 0.000 1.042 134 T CA 1.601 63.656 62.100 -0.075 0.000 1.140 134 T CB -0.536 68.300 68.868 -0.055 0.000 0.864 134 T HN 0.373 nan 8.240 nan 0.000 0.455 135 A N 0.843 123.617 122.820 -0.077 0.000 1.873 135 A HA -0.039 4.278 4.320 -0.005 0.000 0.215 135 A C 2.155 179.701 177.584 -0.062 0.000 1.186 135 A CA 1.911 53.910 52.037 -0.063 0.000 0.616 135 A CB -0.764 18.197 19.000 -0.065 0.000 0.823 135 A HN 0.687 nan 8.150 nan 0.000 0.442 136 E N 0.001 120.151 120.200 -0.083 0.000 2.070 136 E HA -0.181 4.166 4.350 -0.005 0.000 0.197 136 E C 1.713 178.277 176.600 -0.061 0.000 1.004 136 E CA 1.441 57.793 56.400 -0.079 0.000 0.805 136 E CB -0.125 29.511 29.700 -0.106 0.000 0.744 136 E HN 0.566 nan 8.360 nan 0.000 0.451 137 N N 0.010 118.676 118.700 -0.058 0.000 2.416 137 N HA -0.115 4.622 4.740 -0.005 0.000 0.177 137 N C 1.759 177.255 175.510 -0.023 0.000 1.036 137 N CA 0.540 53.566 53.050 -0.040 0.000 0.901 137 N CB 0.109 38.572 38.487 -0.040 0.000 0.976 137 N HN 0.089 nan 8.380 nan 0.000 0.444 138 Q N 1.364 121.148 119.800 -0.026 0.000 2.123 138 Q HA 0.126 4.463 4.340 -0.005 0.000 0.199 138 Q C 1.758 177.755 176.000 -0.005 0.000 0.966 138 Q CA 1.427 57.221 55.803 -0.014 0.000 0.845 138 Q CB -0.295 28.432 28.738 -0.019 0.000 0.907 138 Q HN 0.264 nan 8.270 nan 0.000 0.439 139 A N 0.369 123.182 122.820 -0.012 0.000 1.970 139 A HA -0.093 4.223 4.320 -0.005 0.000 0.216 139 A C 2.001 179.598 177.584 0.023 0.000 1.170 139 A CA 1.533 53.572 52.037 0.002 0.000 0.645 139 A CB -0.503 18.489 19.000 -0.012 0.000 0.816 139 A HN 0.399 nan 8.150 nan 0.000 0.447 140 K N 0.390 120.790 120.400 0.001 0.000 2.211 140 K HA -0.111 4.206 4.320 -0.005 0.000 0.203 140 K C 1.829 178.463 176.600 0.057 0.000 1.050 140 K CA 1.532 57.821 56.287 0.005 0.000 0.945 140 K CB -0.271 32.211 32.500 -0.031 0.000 0.732 140 K HN 0.521 nan 8.250 nan 0.000 0.451 141 N N 0.646 119.368 118.700 0.038 0.000 2.216 141 N HA -0.154 4.583 4.740 -0.005 0.000 0.183 141 N C 1.212 176.749 175.510 0.046 0.000 1.017 141 N CA 1.187 54.260 53.050 0.038 0.000 0.861 141 N CB 0.104 38.601 38.487 0.017 0.000 0.986 141 N HN 0.375 nan 8.380 nan 0.000 0.428 142 E N -0.531 119.698 120.200 0.048 0.000 2.106 142 E HA -0.189 4.158 4.350 -0.005 0.000 0.192 142 E C 1.975 178.603 176.600 0.046 0.000 0.984 142 E CA 0.739 57.161 56.400 0.036 0.000 0.806 142 E CB -0.182 29.535 29.700 0.029 0.000 0.750 142 E HN 0.421 nan 8.360 nan 0.000 0.458 143 H N 1.228 120.292 119.070 -0.010 0.000 2.299 143 H HA -0.052 4.501 4.556 -0.005 0.000 0.302 143 H C 2.126 177.450 175.328 -0.006 0.000 1.078 143 H CA 1.253 57.296 56.048 -0.008 0.000 1.323 143 H CB -0.240 29.515 29.762 -0.011 0.000 1.381 143 H HN 0.129 nan 8.280 nan 0.000 0.498 144 L N 0.600 121.940 121.223 0.196 0.000 2.081 144 L HA -0.242 4.094 4.340 -0.005 0.000 0.212 144 L C 2.957 179.823 176.870 -0.006 0.000 1.080 144 L CA 1.878 56.778 54.840 0.101 0.000 0.754 144 L CB -0.432 41.687 42.059 0.099 0.000 0.893 144 L HN 0.347 nan 8.230 nan 0.000 0.433 145 Q N 0.278 120.071 119.800 -0.012 0.000 2.049 145 Q HA -0.200 4.137 4.340 -0.005 0.000 0.198 145 Q C 2.121 178.092 176.000 -0.047 0.000 0.971 145 Q CA 1.416 57.207 55.803 -0.020 0.000 0.833 145 Q CB 0.105 28.837 28.738 -0.009 0.000 0.896 145 Q HN 0.078 nan 8.270 nan 0.000 0.434 146 K N 0.447 120.797 120.400 -0.083 0.000 2.103 146 K HA -0.132 4.184 4.320 -0.005 0.000 0.207 146 K C 2.037 178.561 176.600 -0.127 0.000 1.048 146 K CA 1.406 57.627 56.287 -0.109 0.000 0.930 146 K CB -0.110 32.305 32.500 -0.141 0.000 0.716 146 K HN 0.218 nan 8.250 nan 0.000 0.444 147 E N 0.304 120.396 120.200 -0.179 0.000 2.072 147 E HA -0.158 4.189 4.350 -0.005 0.000 0.191 147 E C 1.815 178.386 176.600 -0.049 0.000 0.985 147 E CA 0.680 57.007 56.400 -0.122 0.000 0.801 147 E CB -0.400 29.240 29.700 -0.101 0.000 0.750 147 E HN 0.368 nan 8.360 nan 0.000 0.452 148 N N 0.855 119.534 118.700 -0.036 0.000 2.036 148 N HA -0.218 4.519 4.740 -0.005 0.000 0.195 148 N C 1.534 177.042 175.510 -0.005 0.000 1.037 148 N CA 1.530 54.572 53.050 -0.014 0.000 0.855 148 N CB 0.066 38.546 38.487 -0.012 0.000 1.033 148 N HN 0.236 nan 8.380 nan 0.000 0.423 149 E N 0.414 120.606 120.200 -0.013 0.000 2.085 149 E HA -0.202 4.145 4.350 -0.005 0.000 0.194 149 E C 2.270 178.874 176.600 0.008 0.000 0.994 149 E CA 0.774 57.173 56.400 -0.001 0.000 0.801 149 E CB -0.156 29.539 29.700 -0.009 0.000 0.743 149 E HN 0.337 nan 8.360 nan 0.000 0.453 150 R N 0.758 121.254 120.500 -0.007 0.000 2.080 150 R HA -0.150 4.187 4.340 -0.005 0.000 0.236 150 R C 2.384 178.701 176.300 0.028 0.000 1.137 150 R CA 1.285 57.386 56.100 0.002 0.000 0.943 150 R CB -0.219 30.072 30.300 -0.015 0.000 0.846 150 R HN 0.172 nan 8.270 nan 0.000 0.431 151 L N 0.040 121.282 121.223 0.032 0.000 2.056 151 L HA -0.174 4.163 4.340 -0.005 0.000 0.207 151 L C 2.283 179.224 176.870 0.119 0.000 1.078 151 L CA 0.500 55.378 54.840 0.065 0.000 0.749 151 L CB -0.277 41.805 42.059 0.039 0.000 0.901 151 L HN 0.259 nan 8.230 nan 0.000 0.433 152 L N 0.041 121.322 121.223 0.097 0.000 2.141 152 L HA -0.160 4.176 4.340 -0.005 0.000 0.209 152 L C 2.622 179.591 176.870 0.165 0.000 1.094 152 L CA 1.568 56.497 54.840 0.148 0.000 0.763 152 L CB -0.827 41.285 42.059 0.088 0.000 0.908 152 L HN 0.183 nan 8.230 nan 0.000 0.437 153 R N -0.799 119.760 120.500 0.098 0.000 2.073 153 R HA -0.124 4.213 4.340 -0.005 0.000 0.229 153 R C 1.709 178.046 176.300 0.062 0.000 1.120 153 R CA 1.533 57.676 56.100 0.072 0.000 0.967 153 R CB -0.113 30.209 30.300 0.037 0.000 0.862 153 R HN 0.274 nan 8.270 nan 0.000 0.436 154 D N -0.320 120.120 120.400 0.068 0.000 2.178 154 D HA -0.181 4.456 4.640 -0.005 0.000 0.202 154 D C 1.365 177.692 176.300 0.045 0.000 0.974 154 D CA 0.895 54.921 54.000 0.043 0.000 0.841 154 D CB -0.377 40.453 40.800 0.051 0.000 0.953 154 D HN 0.361 nan 8.370 nan 0.000 0.478 155 W N 2.269 123.567 121.300 -0.003 0.000 2.355 155 W HA -0.111 4.546 4.660 -0.005 0.000 0.309 155 W C 1.929 178.454 176.519 0.011 0.000 1.206 155 W CA 1.238 58.583 57.345 -0.001 0.000 1.284 155 W CB -0.366 29.092 29.460 -0.003 0.000 1.145 155 W HN -0.115 nan 8.180 nan 0.000 0.502 156 N N 0.289 118.921 118.700 -0.114 0.000 2.223 156 N HA -0.211 4.525 4.740 -0.005 0.000 0.185 156 N C 1.287 176.610 175.510 -0.312 0.000 1.016 156 N CA 1.733 54.608 53.050 -0.291 0.000 0.863 156 N CB -0.604 37.884 38.487 0.001 0.000 0.983 156 N HN 0.283 nan 8.380 nan 0.000 0.429 157 D N 0.965 121.246 120.400 -0.198 0.000 2.077 157 D HA -0.076 4.560 4.640 -0.005 0.000 0.196 157 D C 2.054 178.256 176.300 -0.163 0.000 0.986 157 D CA 0.799 54.715 54.000 -0.139 0.000 0.829 157 D CB 0.089 40.842 40.800 -0.078 0.000 0.983 157 D HN -0.058 nan 8.370 nan 0.000 0.453 158 V N 1.032 120.833 119.914 -0.189 0.000 2.392 158 V HA -0.238 3.879 4.120 -0.005 0.000 0.249 158 V C 2.570 178.546 176.094 -0.196 0.000 1.059 158 V CA 1.459 63.661 62.300 -0.163 0.000 1.051 158 V CB -0.798 30.925 31.823 -0.165 0.000 0.658 158 V HN 0.139 nan 8.190 nan 0.000 0.455 159 Q N 1.348 120.871 119.800 -0.462 0.000 2.062 159 Q HA -0.188 4.149 4.340 -0.005 0.000 0.209 159 Q C 2.264 178.177 176.000 -0.145 0.000 0.996 159 Q CA 2.585 58.143 55.803 -0.408 0.000 0.859 159 Q CB -1.217 26.976 28.738 -0.907 0.000 0.920 159 Q HN 0.599 nan 8.270 nan 0.000 0.415 160 G N -0.749 107.949 108.800 -0.170 0.000 2.396 160 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.214 160 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.214 160 G C 1.568 176.431 174.900 -0.061 0.000 1.166 160 G CA 0.730 45.769 45.100 -0.101 0.000 0.793 160 G HN 0.326 nan 8.290 nan 0.000 0.533 161 R N 0.063 120.538 120.500 -0.041 0.000 2.092 161 R HA -0.020 4.317 4.340 -0.005 0.000 0.231 161 R C 2.088 178.409 176.300 0.036 0.000 1.119 161 R CA 1.173 57.267 56.100 -0.010 0.000 0.970 161 R CB -0.950 29.347 30.300 -0.005 0.000 0.864 161 R HN 0.313 nan 8.270 nan 0.000 0.440 162 F N 1.472 121.365 119.950 -0.095 0.000 2.102 162 F HA -0.075 4.449 4.527 -0.005 0.000 0.298 162 F C 1.540 177.306 175.800 -0.057 0.000 1.105 162 F CA 1.967 59.923 58.000 -0.073 0.000 1.239 162 F CB -0.360 38.590 39.000 -0.084 0.000 0.991 162 F HN 0.142 nan 8.300 nan 0.000 0.474 163 E N 0.075 120.072 120.200 -0.339 0.000 2.150 163 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 163 E C 2.126 178.563 176.600 -0.272 0.000 0.985 163 E CA 1.147 57.292 56.400 -0.424 0.000 0.814 163 E CB -0.166 29.414 29.700 -0.201 0.000 0.752 163 E HN 0.416 nan 8.360 nan 0.000 0.466 164 K N 0.229 120.531 120.400 -0.163 0.000 2.097 164 K HA -0.108 4.208 4.320 -0.005 0.000 0.206 164 K C 2.159 178.687 176.600 -0.120 0.000 1.049 164 K CA 1.186 57.403 56.287 -0.117 0.000 0.933 164 K CB -0.099 32.356 32.500 -0.075 0.000 0.717 164 K HN 0.166 nan 8.250 nan 0.000 0.442 165 C N 0.025 119.249 119.300 -0.126 0.000 2.440 165 C HA -0.057 4.399 4.460 -0.005 0.000 0.278 165 C C 2.548 177.442 174.990 -0.159 0.000 1.295 165 C CA 0.292 59.248 59.018 -0.104 0.000 1.738 165 C CB -0.506 27.217 27.740 -0.029 0.000 1.987 165 C HN 0.257 nan 8.230 nan 0.000 0.492 166 V N 1.152 120.877 119.914 -0.315 0.000 2.343 166 V HA -0.216 3.901 4.120 -0.005 0.000 0.247 166 V C 2.495 178.482 176.094 -0.179 0.000 1.051 166 V CA 2.473 64.592 62.300 -0.302 0.000 1.036 166 V CB -0.766 30.734 31.823 -0.538 0.000 0.654 166 V HN 0.584 nan 8.190 nan 0.000 0.451 167 S N 0.394 115.995 115.700 -0.166 0.000 2.359 167 S HA -0.216 4.251 4.470 -0.005 0.000 0.224 167 S C 2.220 176.772 174.600 -0.080 0.000 1.035 167 S CA 1.521 59.656 58.200 -0.107 0.000 1.018 167 S CB -0.594 62.548 63.200 -0.096 0.000 0.876 167 S HN 0.668 nan 8.310 nan 0.000 0.448 168 A N 1.766 124.539 122.820 -0.078 0.000 1.902 168 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 168 A C 2.057 179.611 177.584 -0.051 0.000 1.181 168 A CA 1.606 53.608 52.037 -0.058 0.000 0.623 168 A CB -0.527 18.442 19.000 -0.051 0.000 0.818 168 A HN 0.393 nan 8.150 nan 0.000 0.443 169 K N -0.188 120.179 120.400 -0.055 0.000 2.147 169 K HA -0.173 4.144 4.320 -0.005 0.000 0.205 169 K C 1.693 178.273 176.600 -0.033 0.000 1.049 169 K CA 1.741 58.005 56.287 -0.038 0.000 0.936 169 K CB -0.140 32.340 32.500 -0.033 0.000 0.722 169 K HN 0.665 nan 8.250 nan 0.000 0.446 170 E N -0.753 119.422 120.200 -0.043 0.000 2.299 170 E HA -0.044 4.303 4.350 -0.005 0.000 0.193 170 E C 1.472 178.056 176.600 -0.027 0.000 0.998 170 E CA 0.517 56.898 56.400 -0.033 0.000 0.851 170 E CB 0.198 29.873 29.700 -0.042 0.000 0.795 170 E HN 0.313 nan 8.360 nan 0.000 0.492 171 A N 0.642 123.441 122.820 -0.034 0.000 2.218 171 A HA 0.007 4.323 4.320 -0.005 0.000 0.209 171 A C 1.902 179.466 177.584 -0.033 0.000 1.168 171 A CA 0.142 52.160 52.037 -0.031 0.000 0.804 171 A CB -0.065 18.913 19.000 -0.037 0.000 0.834 171 A HN 0.168 nan 8.150 nan 0.000 0.482 172 L N 0.328 121.530 121.223 -0.034 0.000 2.023 172 L HA -0.065 4.272 4.340 -0.005 0.000 0.205 172 L C 2.163 178.997 176.870 -0.060 0.000 1.073 172 L CA 2.642 57.452 54.840 -0.050 0.000 0.745 172 L CB -0.763 41.271 42.059 -0.043 0.000 0.900 172 L HN 0.569 nan 8.230 nan 0.000 0.435 173 E N -0.887 119.301 120.200 -0.020 0.000 2.065 173 E HA -0.328 4.019 4.350 -0.005 0.000 0.201 173 E C 1.992 178.636 176.600 0.075 0.000 1.016 173 E CA 2.538 58.950 56.400 0.021 0.000 0.818 173 E CB -0.288 29.467 29.700 0.091 0.000 0.749 173 E HN 0.705 nan 8.360 nan 0.000 0.453 174 T N -1.524 113.070 114.554 0.067 0.000 2.951 174 T HA -0.127 4.219 4.350 -0.005 0.000 0.268 174 T C 1.435 176.137 174.700 0.005 0.000 1.073 174 T CA 1.158 63.308 62.100 0.084 0.000 1.134 174 T CB -0.295 68.591 68.868 0.030 0.000 0.884 174 T HN 0.075 nan 8.240 nan 0.000 0.479 175 D N 1.662 122.027 120.400 -0.059 0.000 2.126 175 D HA -0.084 4.553 4.640 -0.005 0.000 0.190 175 D C 2.136 178.285 176.300 -0.252 0.000 1.001 175 D CA 1.251 55.179 54.000 -0.121 0.000 0.841 175 D CB -0.473 40.255 40.800 -0.120 0.000 0.949 175 D HN 0.384 nan 8.370 nan 0.000 0.446 176 L N -0.491 120.490 121.223 -0.403 0.000 1.989 176 L HA -0.227 4.110 4.340 -0.005 0.000 0.211 176 L C 2.527 178.654 176.870 -1.238 0.000 1.071 176 L CA 1.195 55.465 54.840 -0.951 0.000 0.749 176 L CB -0.769 40.751 42.059 -0.898 0.000 0.890 176 L HN 0.128 nan 8.230 nan 0.000 0.431 177 Y N 0.693 120.654 120.300 -0.565 0.000 2.062 177 Y HA -0.396 4.151 4.550 -0.005 0.000 0.273 177 Y C 2.764 178.574 175.900 -0.149 0.000 1.206 177 Y CA 1.839 59.805 58.100 -0.223 0.000 1.125 177 Y CB -0.324 38.090 38.460 -0.077 0.000 0.951 177 Y HN 0.115 nan 8.280 nan 0.000 0.501 178 K N -0.296 120.104 120.400 -0.000 0.000 2.057 178 K HA -0.170 4.146 4.320 -0.005 0.000 0.207 178 K C 2.153 178.746 176.600 -0.011 0.000 1.049 178 K CA 1.346 57.636 56.287 0.004 0.000 0.931 178 K CB -0.231 32.260 32.500 -0.016 0.000 0.714 178 K HN 0.317 nan 8.250 nan 0.000 0.440 179 R N 0.284 120.720 120.500 -0.107 0.000 2.073 179 R HA -0.095 4.242 4.340 -0.005 0.000 0.234 179 R C 2.350 178.751 176.300 0.169 0.000 1.134 179 R CA 1.525 57.612 56.100 -0.022 0.000 0.952 179 R CB -0.479 29.751 30.300 -0.117 0.000 0.850 179 R HN 0.274 nan 8.270 nan 0.000 0.433 180 F N 0.653 120.602 119.950 -0.001 0.000 2.171 180 F HA -0.157 4.367 4.527 -0.005 0.000 0.300 180 F C 2.383 178.200 175.800 0.027 0.000 1.090 180 F CA 0.396 58.393 58.000 -0.005 0.000 1.293 180 F CB -0.255 38.717 39.000 -0.048 0.000 1.013 180 F HN -0.048 nan 8.300 nan 0.000 0.486 181 I N 0.165 120.885 120.570 0.251 0.000 2.353 181 I HA -0.270 3.896 4.170 -0.005 0.000 0.248 181 I C 2.153 178.333 176.117 0.105 0.000 1.119 181 I CA 1.052 62.447 61.300 0.159 0.000 1.417 181 I CB -0.374 37.704 38.000 0.131 0.000 1.078 181 I HN 0.114 nan 8.210 nan 0.000 0.421 182 L N -0.361 120.919 121.223 0.096 0.000 2.056 182 L HA -0.171 4.166 4.340 -0.005 0.000 0.207 182 L C 2.555 179.465 176.870 0.067 0.000 1.078 182 L CA 0.903 55.783 54.840 0.067 0.000 0.749 182 L CB -0.677 41.414 42.059 0.052 0.000 0.901 182 L HN 0.053 nan 8.230 nan 0.000 0.433 183 V N 0.126 120.094 119.914 0.090 0.000 2.295 183 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 183 V C 2.400 178.521 176.094 0.046 0.000 1.049 183 V CA 1.659 64.000 62.300 0.067 0.000 1.024 183 V CB -0.362 31.508 31.823 0.079 0.000 0.648 183 V HN 0.326 nan 8.190 nan 0.000 0.447 184 L N 0.343 121.599 121.223 0.055 0.000 2.017 184 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 184 L C 2.397 179.286 176.870 0.033 0.000 1.073 184 L CA 1.609 56.471 54.840 0.037 0.000 0.745 184 L CB -0.849 41.238 42.059 0.048 0.000 0.894 184 L HN 0.385 nan 8.230 nan 0.000 0.432 185 N N 0.121 118.845 118.700 0.041 0.000 2.364 185 N HA -0.170 4.567 4.740 -0.005 0.000 0.183 185 N C 1.647 177.171 175.510 0.024 0.000 1.022 185 N CA 0.984 54.051 53.050 0.029 0.000 0.883 185 N CB -0.184 38.321 38.487 0.031 0.000 0.965 185 N HN 0.465 nan 8.380 nan 0.000 0.438 186 E N 0.644 120.860 120.200 0.026 0.000 2.107 186 E HA -0.041 4.306 4.350 -0.005 0.000 0.191 186 E C 1.587 178.196 176.600 0.016 0.000 0.982 186 E CA 0.654 57.066 56.400 0.020 0.000 0.809 186 E CB 0.156 29.868 29.700 0.021 0.000 0.756 186 E HN 0.196 nan 8.360 nan 0.000 0.459 187 K N 1.090 121.499 120.400 0.014 0.000 2.103 187 K HA -0.143 4.173 4.320 -0.005 0.000 0.207 187 K C 1.859 178.465 176.600 0.009 0.000 1.048 187 K CA 1.114 57.407 56.287 0.009 0.000 0.930 187 K CB -0.162 32.340 32.500 0.004 0.000 0.716 187 K HN 0.106 nan 8.250 nan 0.000 0.444 188 K N 0.268 120.674 120.400 0.010 0.000 2.148 188 K HA -0.039 4.277 4.320 -0.005 0.000 0.204 188 K C 2.172 178.777 176.600 0.009 0.000 1.050 188 K CA 1.247 57.538 56.287 0.006 0.000 0.942 188 K CB -0.136 32.367 32.500 0.005 0.000 0.724 188 K HN 0.098 nan 8.250 nan 0.000 0.446 189 T N 1.590 116.151 114.554 0.012 0.000 2.652 189 T HA -0.170 4.177 4.350 -0.005 0.000 0.267 189 T C 1.749 176.460 174.700 0.018 0.000 1.039 189 T CA 1.127 63.235 62.100 0.014 0.000 1.153 189 T CB -0.051 68.825 68.868 0.014 0.000 0.863 189 T HN 0.135 nan 8.240 nan 0.000 0.428 190 K N 0.799 121.209 120.400 0.016 0.000 2.015 190 K HA -0.113 4.204 4.320 -0.005 0.000 0.216 190 K C 2.289 178.904 176.600 0.026 0.000 1.052 190 K CA 1.457 57.755 56.287 0.018 0.000 0.937 190 K CB -0.676 31.833 32.500 0.014 0.000 0.719 190 K HN 0.365 nan 8.250 nan 0.000 0.446 191 I N 0.595 121.179 120.570 0.023 0.000 2.194 191 I HA -0.322 3.845 4.170 -0.005 0.000 0.246 191 I C 2.413 178.562 176.117 0.053 0.000 1.093 191 I CA 1.441 62.759 61.300 0.031 0.000 1.355 191 I CB -0.635 37.371 38.000 0.009 0.000 1.046 191 I HN 0.250 nan 8.210 nan 0.000 0.413 192 R N 0.227 120.749 120.500 0.036 0.000 2.120 192 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 192 R C 2.600 178.948 176.300 0.079 0.000 1.123 192 R CA 1.539 57.670 56.100 0.051 0.000 0.975 192 R CB -0.282 30.033 30.300 0.025 0.000 0.866 192 R HN 0.284 nan 8.270 nan 0.000 0.446 193 S N 0.753 116.485 115.700 0.055 0.000 2.348 193 S HA 0.000 4.467 4.470 -0.005 0.000 0.219 193 S C 1.969 176.597 174.600 0.047 0.000 1.033 193 S CA 0.628 58.854 58.200 0.044 0.000 0.974 193 S CB -0.100 63.117 63.200 0.029 0.000 0.868 193 S HN 0.161 nan 8.310 nan 0.000 0.459 194 L N 1.291 122.543 121.223 0.048 0.000 2.043 194 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 194 L C 2.698 179.599 176.870 0.051 0.000 1.075 194 L CA 1.999 56.864 54.840 0.042 0.000 0.752 194 L CB -0.891 41.192 42.059 0.040 0.000 0.891 194 L HN 0.534 nan 8.230 nan 0.000 0.432 195 H N 0.248 119.319 119.070 0.001 0.000 2.290 195 H HA -0.217 4.336 4.556 -0.005 0.000 0.298 195 H C 2.106 177.435 175.328 0.001 0.000 1.087 195 H CA 2.116 58.165 56.048 0.001 0.000 1.291 195 H CB 0.016 29.779 29.762 0.002 0.000 1.369 195 H HN 0.408 nan 8.280 nan 0.000 0.492 196 N N 0.596 119.333 118.700 0.062 0.000 2.223 196 N HA -0.131 4.606 4.740 -0.005 0.000 0.185 196 N C 1.673 177.156 175.510 -0.046 0.000 1.016 196 N CA 0.798 53.853 53.050 0.008 0.000 0.863 196 N CB 0.106 38.626 38.487 0.055 0.000 0.983 196 N HN 0.369 nan 8.380 nan 0.000 0.429 197 K N 0.389 120.770 120.400 -0.031 0.000 2.097 197 K HA -0.110 4.207 4.320 -0.005 0.000 0.206 197 K C 1.903 178.463 176.600 -0.067 0.000 1.049 197 K CA 0.606 56.870 56.287 -0.038 0.000 0.933 197 K CB -0.087 32.401 32.500 -0.020 0.000 0.717 197 K HN 0.071 nan 8.250 nan 0.000 0.442 198 L N 0.741 121.899 121.223 -0.108 0.000 2.083 198 L HA -0.109 4.228 4.340 -0.005 0.000 0.209 198 L C 1.834 178.618 176.870 -0.144 0.000 1.083 198 L CA 1.438 56.203 54.840 -0.126 0.000 0.752 198 L CB -0.370 41.593 42.059 -0.161 0.000 0.899 198 L HN 0.093 nan 8.230 nan 0.000 0.433 199 L N -0.876 120.228 121.223 -0.199 0.000 2.072 199 L HA -0.050 4.287 4.340 -0.005 0.000 0.205 199 L C 1.626 178.448 176.870 -0.080 0.000 1.079 199 L CA 0.902 55.647 54.840 -0.159 0.000 0.752 199 L CB -0.614 41.336 42.059 -0.180 0.000 0.906 199 L HN 0.329 nan 8.230 nan 0.000 0.436 200 N N -0.257 118.406 118.700 -0.062 0.000 2.267 200 N HA 0.308 5.045 4.740 -0.005 0.000 0.269 200 N C 0.525 176.013 175.510 -0.036 0.000 1.287 200 N CA 0.693 53.721 53.050 -0.037 0.000 0.916 200 N CB -0.194 38.278 38.487 -0.026 0.000 1.052 200 N HN 0.259 nan 8.380 nan 0.000 0.496 201 A N 0.000 122.804 122.820 -0.026 0.000 2.254 201 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 201 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 201 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486