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 2a1k_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKGEWKLKLD ASGNGQAVIR FLPAKTDDAL PFAILVNHGF KKNGKWYIET DATA SEQUENCE CSSTHGDYDS CPVCQYISKN DLYNTNKTEY SQLKRKTSYW ANILVVKDPQ DATA SEQUENCE APDNEGKVFK YRFGKKIWDK INAMIAVDTE MGETPVDVTC PWEGANFVLK DATA SEQUENCE VKQVSGFSNY DESKFLNQSA IPNIDDESFQ KELFEQMVDL SEMTSKDKFK DATA SEQUENCE SFEELNTKFN QVLGT 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.351 176.300 0.084 0.000 2.045 27 D CA 0.000 54.060 54.000 0.099 0.000 0.868 27 D CB 0.000 40.837 40.800 0.061 0.000 0.688 28 K N 0.601 121.069 120.400 0.113 0.000 2.529 28 K HA 0.337 4.633 4.320 -0.039 0.000 0.215 28 K C 1.225 177.896 176.600 0.118 0.000 1.286 28 K CA 0.900 57.239 56.287 0.088 0.000 0.997 28 K CB 0.814 33.356 32.500 0.070 0.000 1.063 28 K HN 0.123 nan 8.250 nan 0.000 0.590 29 G N 1.226 110.151 108.800 0.208 0.000 2.213 29 G HA2 -0.252 3.685 3.960 -0.039 0.000 0.226 29 G HA3 -0.252 3.685 3.960 -0.039 0.000 0.226 29 G C -0.232 174.913 174.900 0.408 0.000 0.992 29 G CA 0.187 45.441 45.100 0.257 0.000 0.632 29 G HN 0.356 nan 8.290 nan 0.000 0.511 30 E N -0.419 119.987 120.200 0.344 0.000 2.216 30 E HA 0.497 4.823 4.350 -0.039 0.000 0.279 30 E C -0.781 175.988 176.600 0.281 0.000 0.997 30 E CA -1.178 55.452 56.400 0.382 0.000 0.817 30 E CB 0.809 30.702 29.700 0.321 0.000 1.096 30 E HN 0.302 nan 8.360 nan 0.000 0.393 31 W N 4.540 125.903 121.300 0.105 0.000 2.496 31 W HA 0.373 5.026 4.660 -0.012 0.000 0.327 31 W C -0.959 175.584 176.519 0.040 0.000 1.086 31 W CA -0.478 56.742 57.345 -0.209 0.000 1.222 31 W CB 0.905 30.108 29.460 -0.430 0.000 1.304 31 W HN 0.305 nan 8.180 nan 0.000 0.547 32 K N 5.333 125.064 120.400 -1.114 0.000 2.426 32 K HA 0.389 4.686 4.320 -0.039 0.000 0.251 32 K C -1.575 174.088 176.600 -1.561 0.000 0.941 32 K CA -1.409 54.327 56.287 -0.918 0.000 0.808 32 K CB 2.432 34.670 32.500 -0.437 0.000 1.265 32 K HN 0.466 nan 8.250 nan 0.000 0.432 33 L N 2.664 123.320 121.223 -0.945 0.000 2.361 33 L HA 0.185 4.502 4.340 -0.039 0.000 0.278 33 L C -0.151 176.524 176.870 -0.326 0.000 1.113 33 L CA 0.367 54.861 54.840 -0.576 0.000 0.849 33 L CB 0.290 42.319 42.059 -0.048 0.000 1.155 33 L HN 0.450 nan 8.230 nan 0.000 0.452 34 K N 5.983 126.228 120.400 -0.259 0.000 2.276 34 K HA 0.391 4.687 4.320 -0.039 0.000 0.285 34 K C -0.923 175.622 176.600 -0.092 0.000 1.062 34 K CA -0.525 55.664 56.287 -0.163 0.000 0.918 34 K CB 0.512 32.929 32.500 -0.138 0.000 1.055 34 K HN 0.714 nan 8.250 nan 0.000 0.477 35 L N 3.038 124.213 121.223 -0.081 0.000 2.416 35 L HA 0.259 4.575 4.340 -0.039 0.000 0.262 35 L C 0.436 177.276 176.870 -0.050 0.000 1.093 35 L CA -0.793 54.011 54.840 -0.061 0.000 0.801 35 L CB 0.973 42.995 42.059 -0.061 0.000 1.191 35 L HN 0.820 nan 8.230 nan 0.000 0.459 36 D N 0.064 120.439 120.400 -0.042 0.000 2.564 36 D HA 0.341 4.958 4.640 -0.039 0.000 0.273 36 D C 0.707 176.989 176.300 -0.030 0.000 1.192 36 D CA -0.251 53.730 54.000 -0.033 0.000 1.080 36 D CB 0.791 41.574 40.800 -0.028 0.000 1.160 36 D HN 0.469 nan 8.370 nan 0.000 0.607 37 A N -0.290 122.516 122.820 -0.024 0.000 1.933 37 A HA -0.126 4.171 4.320 -0.039 0.000 0.218 37 A C 2.048 179.621 177.584 -0.018 0.000 1.175 37 A CA 1.754 53.779 52.037 -0.020 0.000 0.628 37 A CB -1.066 17.924 19.000 -0.016 0.000 0.814 37 A HN 0.463 nan 8.150 nan 0.000 0.444 38 S N -1.506 114.182 115.700 -0.019 0.000 2.507 38 S HA 0.268 4.715 4.470 -0.039 0.000 0.235 38 S C 1.423 176.010 174.600 -0.022 0.000 0.988 38 S CA 1.001 59.190 58.200 -0.018 0.000 0.944 38 S CB -0.211 62.977 63.200 -0.019 0.000 0.762 38 S HN 1.728 nan 8.310 nan 0.000 0.526 39 G N 1.833 110.616 108.800 -0.028 0.000 2.132 39 G HA2 -0.194 3.742 3.960 -0.039 0.000 0.228 39 G HA3 -0.194 3.742 3.960 -0.039 0.000 0.228 39 G C -0.334 174.534 174.900 -0.053 0.000 1.000 39 G CA -0.446 44.633 45.100 -0.036 0.000 0.693 39 G HN 0.425 nan 8.290 nan 0.000 0.515 40 N N 0.264 118.933 118.700 -0.052 0.000 2.466 40 N HA 0.729 5.446 4.740 -0.039 0.000 0.294 40 N C 0.254 175.725 175.510 -0.064 0.000 1.129 40 N CA 0.609 53.621 53.050 -0.063 0.000 0.931 40 N CB 1.910 40.367 38.487 -0.048 0.000 1.193 40 N HN 0.798 nan 8.380 nan 0.000 0.500 41 G N -0.066 108.689 108.800 -0.075 0.000 2.755 41 G HA2 0.523 4.460 3.960 -0.039 0.000 0.297 41 G HA3 0.523 4.460 3.960 -0.039 0.000 0.297 41 G C -1.896 172.978 174.900 -0.042 0.000 1.441 41 G CA -0.637 44.432 45.100 -0.052 0.000 0.964 41 G HN 0.561 nan 8.290 nan 0.000 0.540 42 Q N -0.268 119.525 119.800 -0.011 0.000 2.353 42 Q HA 0.844 5.160 4.340 -0.039 0.000 0.275 42 Q C -0.982 175.031 176.000 0.022 0.000 1.029 42 Q CA -1.044 54.751 55.803 -0.014 0.000 0.848 42 Q CB 2.410 31.124 28.738 -0.040 0.000 1.390 42 Q HN 1.775 nan 8.270 nan 0.000 0.401 43 A N 1.128 123.953 122.820 0.008 0.000 2.586 43 A HA 0.732 5.028 4.320 -0.039 0.000 0.290 43 A C -1.630 175.896 177.584 -0.096 0.000 1.086 43 A CA -0.659 51.384 52.037 0.009 0.000 0.665 43 A CB 1.765 20.861 19.000 0.159 0.000 1.279 43 A HN 0.566 nan 8.150 nan 0.000 0.423 44 V N 1.707 121.537 119.914 -0.140 0.000 2.444 44 V HA 0.612 4.709 4.120 -0.039 0.000 0.294 44 V C -0.271 175.662 176.094 -0.267 0.000 1.022 44 V CA -0.153 62.040 62.300 -0.179 0.000 0.850 44 V CB 0.948 32.697 31.823 -0.123 0.000 0.992 44 V HN 0.936 nan 8.190 nan 0.000 0.426 45 I N 2.070 122.451 120.570 -0.315 0.000 3.108 45 I HA 0.913 5.060 4.170 -0.039 0.000 0.312 45 I C -0.646 175.270 176.117 -0.334 0.000 1.095 45 I CA -1.351 59.675 61.300 -0.457 0.000 1.000 45 I CB 2.451 39.995 38.000 -0.760 0.000 1.229 45 I HN 0.510 nan 8.210 nan 0.000 0.454 46 R N 2.878 123.169 120.500 -0.349 0.000 2.468 46 R HA 0.493 4.810 4.340 -0.039 0.000 0.302 46 R C -1.958 174.228 176.300 -0.189 0.000 1.041 46 R CA -0.628 55.371 56.100 -0.169 0.000 0.899 46 R CB 0.406 30.654 30.300 -0.087 0.000 1.167 46 R HN 0.577 nan 8.270 nan 0.000 0.483 47 F N 4.538 124.511 119.950 0.039 0.000 2.578 47 F HA 0.121 4.625 4.527 -0.039 0.000 0.376 47 F C 0.505 176.289 175.800 -0.027 0.000 1.085 47 F CA 0.095 58.121 58.000 0.044 0.000 1.260 47 F CB 0.367 39.454 39.000 0.144 0.000 1.095 47 F HN 0.161 nan 8.300 nan 0.000 0.573 48 L N 5.504 126.770 121.223 0.071 0.000 2.399 48 L HA 0.483 4.799 4.340 -0.039 0.000 0.265 48 L C -1.811 174.992 176.870 -0.113 0.000 1.089 48 L CA -2.722 52.069 54.840 -0.080 0.000 0.802 48 L CB 0.553 42.498 42.059 -0.190 0.000 1.180 48 L HN 0.356 nan 8.230 nan 0.000 0.454 49 P HA 0.179 nan 4.420 nan 0.000 0.279 49 P C -1.057 176.195 177.300 -0.080 0.000 1.282 49 P CA -0.599 62.458 63.100 -0.071 0.000 0.788 49 P CB 0.570 32.303 31.700 0.055 0.000 1.139 50 A N 0.648 123.471 122.820 0.004 0.000 2.561 50 A HA -0.049 4.247 4.320 -0.039 0.000 0.234 50 A C 1.654 179.308 177.584 0.117 0.000 1.055 50 A CA 0.168 52.228 52.037 0.039 0.000 0.756 50 A CB -0.530 18.515 19.000 0.075 0.000 0.986 50 A HN 0.668 nan 8.150 nan 0.000 0.505 51 K N 0.673 121.125 120.400 0.087 0.000 2.097 51 K HA -0.046 4.250 4.320 -0.039 0.000 0.205 51 K C 0.247 177.008 176.600 0.268 0.000 1.050 51 K CA 1.695 58.082 56.287 0.166 0.000 0.938 51 K CB 0.004 32.550 32.500 0.078 0.000 0.718 51 K HN 0.747 nan 8.250 nan 0.000 0.442 52 T N -0.075 114.575 114.554 0.160 0.000 2.887 52 T HA 0.119 4.446 4.350 -0.039 0.000 0.292 52 T C -0.349 174.408 174.700 0.094 0.000 1.087 52 T CA -0.847 61.321 62.100 0.114 0.000 1.009 52 T CB 1.722 70.633 68.868 0.071 0.000 1.203 52 T HN 0.002 nan 8.240 nan 0.000 0.518 53 D N 1.271 121.709 120.400 0.063 0.000 2.182 53 D HA -0.119 4.498 4.640 -0.039 0.000 0.201 53 D C 1.418 177.749 176.300 0.051 0.000 0.986 53 D CA 1.211 55.243 54.000 0.053 0.000 0.847 53 D CB 0.093 40.910 40.800 0.030 0.000 0.942 53 D HN 0.685 nan 8.370 nan 0.000 0.467 54 D N -0.218 120.210 120.400 0.046 0.000 2.342 54 D HA 0.180 4.796 4.640 -0.039 0.000 0.221 54 D C 0.417 176.746 176.300 0.049 0.000 1.101 54 D CA -0.206 53.820 54.000 0.043 0.000 0.837 54 D CB 0.286 41.106 40.800 0.032 0.000 0.938 54 D HN -0.037 nan 8.370 nan 0.000 0.508 55 A N 0.357 123.212 122.820 0.058 0.000 2.261 55 A HA 0.704 5.001 4.320 -0.039 0.000 0.323 55 A C -0.371 177.253 177.584 0.066 0.000 1.107 55 A CA -0.679 51.394 52.037 0.060 0.000 0.883 55 A CB 0.941 19.976 19.000 0.059 0.000 1.251 55 A HN 0.229 nan 8.150 nan 0.000 0.502 56 L N 0.204 121.469 121.223 0.069 0.000 2.342 56 L HA 0.450 4.766 4.340 -0.039 0.000 0.271 56 L C -1.500 175.382 176.870 0.021 0.000 1.008 56 L CA -1.822 53.066 54.840 0.080 0.000 0.818 56 L CB 2.280 44.419 42.059 0.135 0.000 1.296 56 L HN 0.593 nan 8.230 nan 0.000 0.427 57 P HA 0.007 nan 4.420 nan 0.000 0.233 57 P C -0.360 176.598 177.300 -0.570 0.000 1.167 57 P CA 0.959 63.832 63.100 -0.378 0.000 0.770 57 P CB 0.215 31.571 31.700 -0.573 0.000 0.837 58 F N 0.146 120.243 119.950 0.246 0.000 2.576 58 F HA 0.633 5.136 4.527 -0.041 0.000 0.313 58 F C -0.037 175.898 175.800 0.224 0.000 1.078 58 F CA -1.452 56.725 58.000 0.295 0.000 0.921 58 F CB 1.514 40.735 39.000 0.369 0.000 1.232 58 F HN -0.238 nan 8.300 nan 0.000 0.459 59 A N 2.904 125.985 122.820 0.434 0.000 2.331 59 A HA 0.859 5.156 4.320 -0.039 0.000 0.320 59 A C -0.945 176.769 177.584 0.216 0.000 1.138 59 A CA -0.599 51.608 52.037 0.284 0.000 0.790 59 A CB 0.579 19.736 19.000 0.263 0.000 1.206 59 A HN 0.696 nan 8.150 nan 0.000 0.470 60 I N 2.474 123.098 120.570 0.090 0.000 2.336 60 I HA 0.436 4.583 4.170 -0.039 0.000 0.292 60 I C -0.864 175.194 176.117 -0.098 0.000 0.991 60 I CA -0.671 60.559 61.300 -0.117 0.000 1.227 60 I CB 1.491 39.405 38.000 -0.143 0.000 1.366 60 I HN 0.479 nan 8.210 nan 0.000 0.466 61 L N 7.681 128.776 121.223 -0.212 0.000 2.408 61 L HA 0.650 4.967 4.340 -0.039 0.000 0.268 61 L C -0.694 176.054 176.870 -0.203 0.000 0.986 61 L CA -0.515 54.266 54.840 -0.099 0.000 0.820 61 L CB 2.082 44.147 42.059 0.010 0.000 1.303 61 L HN 0.296 nan 8.230 nan 0.000 0.411 62 V N 5.038 124.877 119.914 -0.125 0.000 2.715 62 V HA 0.719 4.815 4.120 -0.039 0.000 0.310 62 V C -0.420 175.588 176.094 -0.143 0.000 1.054 62 V CA -0.652 61.541 62.300 -0.178 0.000 0.928 62 V CB 1.896 33.609 31.823 -0.183 0.000 1.007 62 V HN 1.001 nan 8.190 nan 0.000 0.437 63 N N 0.836 119.402 118.700 -0.224 0.000 3.261 63 N HA 0.385 5.102 4.740 -0.039 0.000 0.248 63 N C -1.819 173.501 175.510 -0.316 0.000 1.498 63 N CA -0.941 51.993 53.050 -0.193 0.000 0.884 63 N CB 1.824 40.260 38.487 -0.086 0.000 1.428 63 N HN 0.606 nan 8.380 nan 0.000 0.517 64 H N -1.140 118.021 119.070 0.152 0.000 2.622 64 H HA 0.652 5.185 4.556 -0.039 0.000 0.363 64 H C -0.677 174.812 175.328 0.269 0.000 1.151 64 H CA -0.572 55.641 56.048 0.275 0.000 1.184 64 H CB 2.272 32.305 29.762 0.452 0.000 1.643 64 H HN 0.822 nan 8.280 nan 0.000 0.531 65 G N 2.278 111.359 108.800 0.469 0.000 2.513 65 G HA2 0.474 4.411 3.960 -0.039 0.000 0.282 65 G HA3 0.474 4.411 3.960 -0.039 0.000 0.282 65 G C -1.618 173.594 174.900 0.520 0.000 1.397 65 G CA -0.654 44.657 45.100 0.352 0.000 1.291 65 G HN 0.454 nan 8.290 nan 0.000 0.596 66 F N -0.401 119.798 119.950 0.414 0.000 2.719 66 F HA 0.808 5.312 4.527 -0.038 0.000 0.309 66 F C -1.139 174.524 175.800 -0.229 0.000 1.138 66 F CA -1.523 56.553 58.000 0.128 0.000 0.943 66 F CB 1.919 40.955 39.000 0.060 0.000 1.304 66 F HN 0.430 nan 8.300 nan 0.000 0.445 67 K N 2.259 122.336 120.400 -0.537 0.000 2.270 67 K HA 0.692 4.988 4.320 -0.039 0.000 0.255 67 K C -1.601 174.793 176.600 -0.344 0.000 0.936 67 K CA -0.711 55.021 56.287 -0.924 0.000 0.809 67 K CB 1.818 33.221 32.500 -1.827 0.000 1.131 67 K HN 0.895 nan 8.250 nan 0.000 0.427 68 K N 2.446 122.693 120.400 -0.256 0.000 2.527 68 K HA 0.244 4.541 4.320 -0.039 0.000 0.260 68 K C -0.890 175.620 176.600 -0.152 0.000 0.937 68 K CA -0.864 55.335 56.287 -0.146 0.000 0.826 68 K CB 1.600 34.058 32.500 -0.070 0.000 1.359 68 K HN 0.767 nan 8.250 nan 0.000 0.434 69 N N 0.822 119.450 118.700 -0.120 0.000 2.721 69 N HA -0.220 4.496 4.740 -0.039 0.000 0.249 69 N C 0.455 175.910 175.510 -0.093 0.000 1.072 69 N CA 1.467 54.461 53.050 -0.095 0.000 0.710 69 N CB -1.015 37.419 38.487 -0.088 0.000 0.993 69 N HN 1.125 nan 8.380 nan 0.000 0.547 70 G N -1.089 107.640 108.800 -0.119 0.000 2.153 70 G HA2 -0.352 3.585 3.960 -0.039 0.000 0.252 70 G HA3 -0.352 3.585 3.960 -0.039 0.000 0.252 70 G C -0.033 174.808 174.900 -0.098 0.000 0.994 70 G CA 1.133 46.175 45.100 -0.097 0.000 0.698 70 G HN 0.569 nan 8.290 nan 0.000 0.521 71 K N -1.403 118.900 120.400 -0.161 0.000 2.375 71 K HA 0.560 4.856 4.320 -0.039 0.000 0.249 71 K C -0.986 175.484 176.600 -0.217 0.000 0.942 71 K CA -0.944 55.281 56.287 -0.103 0.000 0.806 71 K CB 1.613 34.081 32.500 -0.054 0.000 1.227 71 K HN 0.110 nan 8.250 nan 0.000 0.430 72 W N 1.656 122.911 121.300 -0.075 0.000 2.469 72 W HA 0.298 4.940 4.660 -0.030 0.000 0.320 72 W C -0.619 175.791 176.519 -0.182 0.000 1.086 72 W CA -0.376 56.894 57.345 -0.126 0.000 1.211 72 W CB 0.865 30.258 29.460 -0.111 0.000 1.298 72 W HN 0.443 nan 8.180 nan 0.000 0.525 73 Y N 4.920 125.083 120.300 -0.229 0.000 2.388 73 Y HA 0.591 5.118 4.550 -0.039 0.000 0.328 73 Y C -0.864 174.884 175.900 -0.253 0.000 0.963 73 Y CA -1.065 56.815 58.100 -0.367 0.000 1.240 73 Y CB 0.299 38.278 38.460 -0.801 0.000 1.118 73 Y HN 0.285 nan 8.280 nan 0.000 0.484 74 I N 6.894 127.259 120.570 -0.343 0.000 2.521 74 I HA 0.372 4.518 4.170 -0.039 0.000 0.277 74 I C -1.028 174.904 176.117 -0.307 0.000 1.054 74 I CA -0.332 60.855 61.300 -0.188 0.000 1.117 74 I CB 0.959 38.878 38.000 -0.135 0.000 1.217 74 I HN 0.477 nan 8.210 nan 0.000 0.469 75 E N 3.020 123.080 120.200 -0.235 0.000 2.408 75 E HA 0.398 4.725 4.350 -0.039 0.000 0.275 75 E C -0.612 175.977 176.600 -0.018 0.000 0.935 75 E CA -0.684 55.600 56.400 -0.192 0.000 0.775 75 E CB 2.419 31.922 29.700 -0.328 0.000 1.277 75 E HN 0.501 nan 8.360 nan 0.000 0.455 76 T N -2.035 112.480 114.554 -0.064 0.000 2.860 76 T HA 0.243 4.569 4.350 -0.039 0.000 0.299 76 T C 0.423 175.225 174.700 0.170 0.000 1.045 76 T CA -0.656 61.417 62.100 -0.043 0.000 1.071 76 T CB 0.774 69.428 68.868 -0.356 0.000 0.985 76 T HN 0.492 nan 8.240 nan 0.000 0.537 77 C N 3.257 122.679 119.300 0.203 0.000 2.298 77 C HA 0.535 4.971 4.460 -0.039 0.000 0.323 77 C C 1.922 176.987 174.990 0.125 0.000 1.284 77 C CA -0.071 59.060 59.018 0.189 0.000 1.577 77 C CB -0.169 27.574 27.740 0.006 0.000 2.249 77 C HN 1.093 nan 8.230 nan 0.000 0.497 78 S N 3.165 118.851 115.700 -0.022 0.000 2.528 78 S HA -0.155 4.291 4.470 -0.039 0.000 0.244 78 S C 1.585 175.693 174.600 -0.820 0.000 0.982 78 S CA 1.327 59.191 58.200 -0.559 0.000 0.953 78 S CB -0.482 62.517 63.200 -0.334 0.000 0.754 78 S HN 1.218 nan 8.310 nan 0.000 0.529 79 S N 0.851 116.200 115.700 -0.586 0.000 2.555 79 S HA -0.054 4.392 4.470 -0.039 0.000 0.230 79 S C 1.541 175.815 174.600 -0.544 0.000 0.978 79 S CA 0.848 58.559 58.200 -0.815 0.000 0.934 79 S CB -1.102 61.404 63.200 -1.156 0.000 0.766 79 S HN 0.514 nan 8.310 nan 0.000 0.533 80 T N 2.330 116.639 114.554 -0.408 0.000 2.759 80 T HA -0.136 4.191 4.350 -0.039 0.000 0.269 80 T C 1.140 175.745 174.700 -0.159 0.000 1.042 80 T CA 1.642 63.635 62.100 -0.178 0.000 1.140 80 T CB -0.521 68.409 68.868 0.103 0.000 0.864 80 T HN 0.888 nan 8.240 nan 0.000 0.455 81 H N -1.042 117.878 119.070 -0.249 0.000 2.490 81 H HA 0.533 5.065 4.556 -0.040 0.000 0.285 81 H C 1.336 176.557 175.328 -0.178 0.000 1.127 81 H CA 0.019 55.949 56.048 -0.197 0.000 0.993 81 H CB -0.420 29.203 29.762 -0.231 0.000 1.653 81 H HN 0.380 nan 8.280 nan 0.000 0.557 82 G N 1.524 110.168 108.800 -0.260 0.000 2.168 82 G HA2 -0.321 3.616 3.960 -0.039 0.000 0.263 82 G HA3 -0.321 3.616 3.960 -0.039 0.000 0.263 82 G C -0.116 174.665 174.900 -0.198 0.000 0.977 82 G CA 0.576 45.566 45.100 -0.182 0.000 0.659 82 G HN 0.593 nan 8.290 nan 0.000 0.533 83 D N -0.460 119.710 120.400 -0.383 0.000 2.485 83 D HA 0.494 5.111 4.640 -0.039 0.000 0.221 83 D C 1.037 177.191 176.300 -0.243 0.000 1.112 83 D CA -0.931 52.928 54.000 -0.235 0.000 0.911 83 D CB -0.127 40.544 40.800 -0.216 0.000 1.019 83 D HN 0.271 nan 8.370 nan 0.000 0.516 84 Y N 0.988 121.253 120.300 -0.059 0.000 2.457 84 Y HA -0.021 4.505 4.550 -0.039 0.000 0.292 84 Y C 1.853 177.770 175.900 0.028 0.000 1.125 84 Y CA 0.387 58.479 58.100 -0.012 0.000 1.254 84 Y CB 0.313 38.770 38.460 -0.005 0.000 1.012 84 Y HN 0.338 nan 8.280 nan 0.000 0.555 85 D N -0.682 119.811 120.400 0.155 0.000 2.178 85 D HA -0.114 4.502 4.640 -0.039 0.000 0.202 85 D C 1.631 178.031 176.300 0.166 0.000 0.974 85 D CA 1.225 55.288 54.000 0.106 0.000 0.841 85 D CB -0.125 40.689 40.800 0.024 0.000 0.953 85 D HN 0.175 nan 8.370 nan 0.000 0.478 86 S N -0.265 115.542 115.700 0.178 0.000 2.650 86 S HA 0.023 4.470 4.470 -0.039 0.000 0.219 86 S C 0.644 175.466 174.600 0.370 0.000 0.960 86 S CA -0.276 58.129 58.200 0.342 0.000 0.925 86 S CB 0.062 63.369 63.200 0.179 0.000 0.775 86 S HN 0.262 nan 8.310 nan 0.000 0.525 87 C N 2.797 122.253 119.300 0.259 0.000 2.301 87 C HA 0.509 4.946 4.460 -0.039 0.000 0.323 87 C C -1.906 173.090 174.990 0.010 0.000 1.265 87 C CA -2.227 56.853 59.018 0.103 0.000 1.503 87 C CB 0.800 28.604 27.740 0.105 0.000 2.195 87 C HN 0.239 nan 8.230 nan 0.000 0.477 88 P HA -0.087 nan 4.420 nan 0.000 0.219 88 P C 1.560 178.424 177.300 -0.726 0.000 1.150 88 P CA 1.125 63.940 63.100 -0.476 0.000 0.814 88 P CB 0.148 31.421 31.700 -0.712 0.000 0.787 89 V N -0.529 118.827 119.914 -0.929 0.000 2.244 89 V HA -0.274 3.822 4.120 -0.039 0.000 0.244 89 V C 2.550 178.406 176.094 -0.397 0.000 1.042 89 V CA 2.014 63.711 62.300 -1.006 0.000 1.006 89 V CB -1.687 29.449 31.823 -1.146 0.000 0.641 89 V HN 0.180 nan 8.190 nan 0.000 0.446 90 C N -0.353 118.830 119.300 -0.195 0.000 2.403 90 C HA -0.186 4.251 4.460 -0.039 0.000 0.277 90 C C 2.969 177.996 174.990 0.062 0.000 1.248 90 C CA 0.924 59.982 59.018 0.066 0.000 1.762 90 C CB -1.109 26.789 27.740 0.263 0.000 2.014 90 C HN 0.583 nan 8.230 nan 0.000 0.486 91 Q N -0.747 119.080 119.800 0.044 0.000 2.050 91 Q HA -0.175 4.142 4.340 -0.039 0.000 0.202 91 Q C 1.891 177.937 176.000 0.077 0.000 0.980 91 Q CA 1.699 57.552 55.803 0.083 0.000 0.840 91 Q CB -0.766 28.064 28.738 0.154 0.000 0.898 91 Q HN 0.872 nan 8.270 nan 0.000 0.424 92 Y N 1.108 121.360 120.300 -0.079 0.000 2.114 92 Y HA -0.192 4.335 4.550 -0.038 0.000 0.284 92 Y C 2.186 178.096 175.900 0.016 0.000 1.143 92 Y CA 1.386 59.485 58.100 -0.001 0.000 1.135 92 Y CB -0.336 38.152 38.460 0.047 0.000 0.980 92 Y HN -0.001 nan 8.280 nan 0.000 0.499 93 I N -1.137 119.517 120.570 0.140 0.000 2.151 93 I HA -0.395 3.752 4.170 -0.039 0.000 0.243 93 I C 2.727 178.870 176.117 0.044 0.000 1.080 93 I CA 1.785 63.153 61.300 0.112 0.000 1.339 93 I CB -0.713 37.379 38.000 0.154 0.000 1.039 93 I HN 0.190 nan 8.210 nan 0.000 0.409 94 S N 0.366 116.084 115.700 0.030 0.000 2.338 94 S HA -0.131 4.316 4.470 -0.039 0.000 0.218 94 S C 2.034 176.611 174.600 -0.038 0.000 1.032 94 S CA 1.126 59.325 58.200 -0.001 0.000 0.999 94 S CB -0.033 63.162 63.200 -0.010 0.000 0.905 94 S HN 0.225 nan 8.310 nan 0.000 0.439 95 K N 1.856 122.226 120.400 -0.052 0.000 2.160 95 K HA 0.020 4.317 4.320 -0.039 0.000 0.206 95 K C 1.119 177.649 176.600 -0.115 0.000 1.047 95 K CA 0.920 57.166 56.287 -0.069 0.000 0.930 95 K CB -0.586 31.883 32.500 -0.052 0.000 0.720 95 K HN 0.397 nan 8.250 nan 0.000 0.450 96 N N 1.176 119.762 118.700 -0.190 0.000 2.270 96 N HA -0.069 4.648 4.740 -0.039 0.000 0.198 96 N C -0.406 175.035 175.510 -0.114 0.000 1.117 96 N CA 0.085 53.008 53.050 -0.212 0.000 0.845 96 N CB 0.293 38.521 38.487 -0.433 0.000 0.980 96 N HN 0.094 nan 8.380 nan 0.000 0.486 97 D N 0.962 121.324 120.400 -0.063 0.000 2.702 97 D HA -0.189 4.428 4.640 -0.039 0.000 0.233 97 D C 1.127 177.430 176.300 0.005 0.000 1.164 97 D CA 0.194 54.185 54.000 -0.015 0.000 0.638 97 D CB -1.110 39.676 40.800 -0.024 0.000 1.041 97 D HN 0.295 nan 8.370 nan 0.000 0.422 98 L N -0.851 120.392 121.223 0.034 0.000 2.081 98 L HA -0.247 4.070 4.340 -0.039 0.000 0.212 98 L C 2.190 179.110 176.870 0.082 0.000 1.080 98 L CA 1.706 56.596 54.840 0.083 0.000 0.754 98 L CB -0.666 41.499 42.059 0.178 0.000 0.893 98 L HN 0.356 nan 8.230 nan 0.000 0.433 99 Y N 1.365 121.595 120.300 -0.117 0.000 2.256 99 Y HA -0.240 4.286 4.550 -0.040 0.000 0.288 99 Y C 2.333 178.088 175.900 -0.241 0.000 1.155 99 Y CA 1.700 59.539 58.100 -0.435 0.000 1.203 99 Y CB -0.128 37.983 38.460 -0.580 0.000 0.980 99 Y HN 0.257 nan 8.280 nan 0.000 0.530 100 N N -1.591 117.008 118.700 -0.167 0.000 2.414 100 N HA -0.021 4.695 4.740 -0.039 0.000 0.177 100 N C 1.594 177.028 175.510 -0.128 0.000 1.062 100 N CA 1.338 54.271 53.050 -0.194 0.000 0.890 100 N CB 0.007 38.446 38.487 -0.081 0.000 1.070 100 N HN 0.488 nan 8.380 nan 0.000 0.454 101 T N -2.658 111.849 114.554 -0.078 0.000 3.044 101 T HA 0.155 4.481 4.350 -0.039 0.000 0.250 101 T C 0.502 175.176 174.700 -0.043 0.000 1.081 101 T CA 0.135 62.201 62.100 -0.056 0.000 1.040 101 T CB 0.267 69.109 68.868 -0.044 0.000 0.962 101 T HN -0.116 nan 8.240 nan 0.000 0.506 102 N N 0.723 119.403 118.700 -0.033 0.000 2.884 102 N HA 0.188 4.905 4.740 -0.039 0.000 0.211 102 N C 0.538 176.066 175.510 0.031 0.000 1.442 102 N CA -0.276 52.773 53.050 -0.002 0.000 0.757 102 N CB 0.933 39.433 38.487 0.021 0.000 1.461 102 N HN -0.080 nan 8.380 nan 0.000 0.557 103 K N -0.091 120.299 120.400 -0.017 0.000 2.052 103 K HA -0.141 4.156 4.320 -0.039 0.000 0.215 103 K C 1.272 177.944 176.600 0.121 0.000 1.053 103 K CA 1.990 58.289 56.287 0.020 0.000 0.934 103 K CB -0.693 31.779 32.500 -0.047 0.000 0.717 103 K HN 0.437 nan 8.250 nan 0.000 0.450 104 T N 1.357 115.952 114.554 0.067 0.000 2.570 104 T HA -0.222 4.105 4.350 -0.039 0.000 0.266 104 T C 1.913 176.655 174.700 0.070 0.000 1.071 104 T CA 2.042 64.180 62.100 0.064 0.000 1.172 104 T CB -0.371 68.517 68.868 0.033 0.000 0.864 104 T HN 0.318 nan 8.240 nan 0.000 0.421 105 E N 0.172 120.407 120.200 0.059 0.000 2.070 105 E HA -0.178 4.148 4.350 -0.039 0.000 0.197 105 E C 1.870 178.501 176.600 0.052 0.000 1.004 105 E CA 1.334 57.754 56.400 0.033 0.000 0.805 105 E CB -0.581 29.151 29.700 0.052 0.000 0.744 105 E HN 0.654 nan 8.360 nan 0.000 0.451 106 Y N 0.590 120.905 120.300 0.024 0.000 2.081 106 Y HA -0.280 4.247 4.550 -0.038 0.000 0.280 106 Y C 2.438 178.382 175.900 0.073 0.000 1.163 106 Y CA 2.287 60.426 58.100 0.065 0.000 1.135 106 Y CB -0.701 37.829 38.460 0.117 0.000 0.970 106 Y HN 0.023 nan 8.280 nan 0.000 0.498 107 S N 0.181 115.917 115.700 0.061 0.000 2.370 107 S HA -0.239 4.207 4.470 -0.039 0.000 0.226 107 S C 1.859 176.431 174.600 -0.048 0.000 1.033 107 S CA 1.406 59.601 58.200 -0.008 0.000 1.011 107 S CB -0.311 62.956 63.200 0.110 0.000 0.852 107 S HN 0.539 nan 8.310 nan 0.000 0.457 108 Q N 0.196 119.979 119.800 -0.029 0.000 2.079 108 Q HA 0.038 4.355 4.340 -0.039 0.000 0.200 108 Q C 1.910 177.877 176.000 -0.056 0.000 0.974 108 Q CA 1.079 56.874 55.803 -0.013 0.000 0.840 108 Q CB -0.359 28.352 28.738 -0.045 0.000 0.898 108 Q HN 0.409 nan 8.270 nan 0.000 0.430 109 L N 0.919 122.008 121.223 -0.224 0.000 2.529 109 L HA 0.027 4.343 4.340 -0.039 0.000 0.223 109 L C 0.862 177.729 176.870 -0.004 0.000 1.113 109 L CA 0.391 55.058 54.840 -0.288 0.000 0.861 109 L CB -0.360 41.401 42.059 -0.496 0.000 1.012 109 L HN 0.104 nan 8.230 nan 0.000 0.461 110 K N 1.815 122.108 120.400 -0.180 0.000 2.518 110 K HA 0.033 4.330 4.320 -0.039 0.000 0.276 110 K C -0.133 176.495 176.600 0.046 0.000 0.974 110 K CA -0.335 55.832 56.287 -0.200 0.000 0.986 110 K CB 0.279 32.432 32.500 -0.579 0.000 0.901 110 K HN 0.138 nan 8.250 nan 0.000 0.497 111 R N 1.864 122.371 120.500 0.012 0.000 2.679 111 R HA 0.105 4.421 4.340 -0.039 0.000 0.268 111 R C -0.581 175.615 176.300 -0.174 0.000 1.044 111 R CA -0.168 55.762 56.100 -0.284 0.000 1.105 111 R CB 0.084 30.258 30.300 -0.210 0.000 0.989 111 R HN 0.559 nan 8.270 nan 0.000 0.447 112 K N 1.440 121.710 120.400 -0.216 0.000 2.426 112 K HA 0.250 4.546 4.320 -0.039 0.000 0.254 112 K C -0.993 175.478 176.600 -0.214 0.000 0.936 112 K CA -0.553 55.642 56.287 -0.153 0.000 0.801 112 K CB 2.558 34.998 32.500 -0.101 0.000 1.139 112 K HN 0.505 nan 8.250 nan 0.000 0.424 113 T N 1.619 116.028 114.554 -0.241 0.000 2.837 113 T HA 0.372 4.698 4.350 -0.039 0.000 0.285 113 T C -0.112 174.262 174.700 -0.543 0.000 0.984 113 T CA -0.501 61.361 62.100 -0.397 0.000 1.049 113 T CB 1.092 69.702 68.868 -0.429 0.000 0.947 113 T HN 0.717 nan 8.240 nan 0.000 0.472 114 S N 2.009 117.278 115.700 -0.718 0.000 2.732 114 S HA 0.845 5.292 4.470 -0.039 0.000 0.293 114 S C -1.755 172.139 174.600 -1.176 0.000 1.159 114 S CA -0.912 56.808 58.200 -0.800 0.000 0.847 114 S CB 1.148 64.033 63.200 -0.525 0.000 1.169 114 S HN 0.596 nan 8.310 nan 0.000 0.501 115 Y N -1.826 117.999 120.300 -0.792 0.000 2.609 115 Y HA 0.703 5.228 4.550 -0.041 0.000 0.342 115 Y C -1.235 174.164 175.900 -0.836 0.000 1.058 115 Y CA -0.875 56.722 58.100 -0.838 0.000 1.055 115 Y CB 1.500 39.172 38.460 -1.312 0.000 1.292 115 Y HN 0.814 nan 8.280 nan 0.000 0.476 116 W N 0.583 121.856 121.300 -0.044 0.000 2.936 116 W HA 0.816 5.451 4.660 -0.041 0.000 0.338 116 W C -0.736 176.049 176.519 0.445 0.000 1.121 116 W CA -0.652 56.787 57.345 0.156 0.000 1.209 116 W CB 2.250 31.770 29.460 0.101 0.000 1.420 116 W HN 0.678 nan 8.180 nan 0.000 0.516 117 A N 2.045 125.382 122.820 0.862 0.000 2.599 117 A HA 0.619 4.915 4.320 -0.039 0.000 0.290 117 A C -1.514 176.395 177.584 0.542 0.000 1.101 117 A CA -0.915 51.548 52.037 0.710 0.000 0.674 117 A CB 1.519 21.134 19.000 1.027 0.000 1.277 117 A HN 0.550 nan 8.150 nan 0.000 0.419 118 N N 0.557 119.444 118.700 0.313 0.000 2.430 118 N HA 0.698 5.415 4.740 -0.039 0.000 0.292 118 N C -0.666 174.937 175.510 0.156 0.000 1.051 118 N CA -0.031 53.138 53.050 0.197 0.000 0.917 118 N CB 1.521 40.030 38.487 0.037 0.000 1.164 118 N HN 0.759 nan 8.380 nan 0.000 0.484 119 I N -1.750 118.881 120.570 0.102 0.000 3.074 119 I HA 0.585 4.732 4.170 -0.039 0.000 0.310 119 I C -1.372 174.679 176.117 -0.109 0.000 1.153 119 I CA -1.194 60.066 61.300 -0.067 0.000 0.993 119 I CB 2.161 40.011 38.000 -0.250 0.000 1.237 119 I HN 0.147 nan 8.210 nan 0.000 0.443 120 L N 4.289 125.399 121.223 -0.189 0.000 2.319 120 L HA 0.552 4.868 4.340 -0.039 0.000 0.281 120 L C -0.810 175.915 176.870 -0.241 0.000 1.005 120 L CA -0.491 54.250 54.840 -0.166 0.000 0.828 120 L CB 1.562 43.540 42.059 -0.135 0.000 1.227 120 L HN 0.511 nan 8.230 nan 0.000 0.415 121 V N 6.777 126.549 119.914 -0.237 0.000 2.470 121 V HA 0.103 4.200 4.120 -0.039 0.000 0.276 121 V C 1.050 177.019 176.094 -0.208 0.000 1.040 121 V CA 0.022 62.094 62.300 -0.380 0.000 1.008 121 V CB 0.970 32.553 31.823 -0.400 0.000 0.990 121 V HN 0.795 nan 8.190 nan 0.000 0.477 122 V N 3.860 123.644 119.914 -0.216 0.000 2.403 122 V HA 0.206 4.302 4.120 -0.039 0.000 0.239 122 V C 0.646 176.684 176.094 -0.094 0.000 1.041 122 V CA 0.909 63.135 62.300 -0.122 0.000 1.051 122 V CB -0.019 31.736 31.823 -0.113 0.000 0.704 122 V HN 0.697 nan 8.190 nan 0.000 0.472 123 K N 0.914 121.248 120.400 -0.110 0.000 2.426 123 K HA 0.504 4.800 4.320 -0.039 0.000 0.254 123 K C -1.418 175.158 176.600 -0.039 0.000 0.936 123 K CA -0.322 55.929 56.287 -0.061 0.000 0.801 123 K CB 1.375 33.844 32.500 -0.051 0.000 1.139 123 K HN 0.091 nan 8.250 nan 0.000 0.424 124 D N 4.746 125.155 120.400 0.016 0.000 2.468 124 D HA 0.296 4.912 4.640 -0.039 0.000 0.272 124 D C -2.036 174.306 176.300 0.071 0.000 1.221 124 D CA -2.066 51.990 54.000 0.094 0.000 0.860 124 D CB 1.308 42.219 40.800 0.185 0.000 1.190 124 D HN 0.102 nan 8.370 nan 0.000 0.509 125 P HA -0.183 nan 4.420 nan 0.000 0.216 125 P C 1.131 178.447 177.300 0.027 0.000 1.154 125 P CA 1.251 64.367 63.100 0.025 0.000 0.865 125 P CB 0.482 32.190 31.700 0.012 0.000 0.789 126 Q N -1.626 118.193 119.800 0.033 0.000 2.369 126 Q HA 0.154 4.470 4.340 -0.039 0.000 0.206 126 Q C 0.686 176.698 176.000 0.021 0.000 0.963 126 Q CA 0.953 56.766 55.803 0.016 0.000 0.894 126 Q CB -0.173 28.564 28.738 -0.002 0.000 0.965 126 Q HN 0.132 nan 8.270 nan 0.000 0.475 127 A N -0.799 122.051 122.820 0.050 0.000 3.422 127 A HA 0.387 4.684 4.320 -0.039 0.000 0.271 127 A C -2.234 175.401 177.584 0.084 0.000 1.104 127 A CA -0.940 51.130 52.037 0.056 0.000 0.899 127 A CB 0.507 19.535 19.000 0.047 0.000 1.309 127 A HN -0.026 nan 8.150 nan 0.000 0.580 128 P HA -0.196 nan 4.420 nan 0.000 0.219 128 P C 0.789 178.132 177.300 0.072 0.000 1.144 128 P CA 1.296 64.430 63.100 0.058 0.000 0.806 128 P CB 0.260 31.983 31.700 0.038 0.000 0.771 129 D N -1.421 119.029 120.400 0.082 0.000 2.310 129 D HA -0.081 4.535 4.640 -0.039 0.000 0.212 129 D C 1.384 177.776 176.300 0.154 0.000 0.965 129 D CA 0.691 54.750 54.000 0.099 0.000 0.879 129 D CB -0.303 40.552 40.800 0.091 0.000 0.921 129 D HN 0.218 nan 8.370 nan 0.000 0.510 130 N N 0.953 119.762 118.700 0.182 0.000 2.416 130 N HA -0.050 4.666 4.740 -0.039 0.000 0.177 130 N C 0.159 175.799 175.510 0.216 0.000 1.036 130 N CA 0.249 53.469 53.050 0.284 0.000 0.901 130 N CB 0.207 38.849 38.487 0.258 0.000 0.976 130 N HN 0.399 nan 8.380 nan 0.000 0.444 131 E N 0.276 120.541 120.200 0.107 0.000 2.480 131 E HA 0.165 4.492 4.350 -0.039 0.000 0.258 131 E C 0.890 177.521 176.600 0.053 0.000 0.984 131 E CA 0.555 56.982 56.400 0.044 0.000 0.930 131 E CB 0.174 29.889 29.700 0.025 0.000 0.936 131 E HN 0.347 nan 8.360 nan 0.000 0.466 132 G N 2.985 111.801 108.800 0.027 0.000 2.176 132 G HA2 -0.301 3.635 3.960 -0.039 0.000 0.253 132 G HA3 -0.301 3.635 3.960 -0.039 0.000 0.253 132 G C 0.078 174.979 174.900 0.002 0.000 0.979 132 G CA 0.204 45.326 45.100 0.037 0.000 0.641 132 G HN 0.431 nan 8.290 nan 0.000 0.530 133 K N -0.259 120.146 120.400 0.008 0.000 2.166 133 K HA 0.703 4.999 4.320 -0.039 0.000 0.245 133 K C -0.156 176.282 176.600 -0.270 0.000 0.967 133 K CA -0.884 55.314 56.287 -0.150 0.000 0.863 133 K CB 2.651 35.054 32.500 -0.163 0.000 1.107 133 K HN 0.014 nan 8.250 nan 0.000 0.436 134 V N 3.040 122.652 119.914 -0.503 0.000 2.427 134 V HA 0.484 4.580 4.120 -0.039 0.000 0.286 134 V C -0.836 174.885 176.094 -0.623 0.000 1.034 134 V CA -0.404 61.663 62.300 -0.389 0.000 0.893 134 V CB 0.245 31.896 31.823 -0.287 0.000 0.982 134 V HN 0.547 nan 8.190 nan 0.000 0.452 135 F N 2.087 122.049 119.950 0.020 0.000 2.664 135 F HA 0.596 5.105 4.527 -0.030 0.000 0.317 135 F C -0.060 175.861 175.800 0.201 0.000 1.108 135 F CA -1.347 56.733 58.000 0.133 0.000 0.957 135 F CB 1.708 40.861 39.000 0.254 0.000 1.365 135 F HN 0.403 nan 8.300 nan 0.000 0.475 136 K N 0.232 120.928 120.400 0.493 0.000 2.118 136 K HA 0.612 4.909 4.320 -0.039 0.000 0.267 136 K C -1.852 175.207 176.600 0.766 0.000 0.991 136 K CA -0.623 55.976 56.287 0.520 0.000 0.916 136 K CB 1.718 34.420 32.500 0.336 0.000 1.041 136 K HN 0.630 nan 8.250 nan 0.000 0.455 137 Y N 1.802 122.505 120.300 0.672 0.000 2.421 137 Y HA 0.304 4.828 4.550 -0.044 0.000 0.339 137 Y C -1.206 174.951 175.900 0.429 0.000 0.996 137 Y CA -1.141 57.295 58.100 0.560 0.000 1.046 137 Y CB 1.548 40.300 38.460 0.488 0.000 1.226 137 Y HN 0.803 nan 8.280 nan 0.000 0.445 138 R N 5.345 125.462 120.500 -0.637 0.000 2.598 138 R HA 0.795 5.111 4.340 -0.039 0.000 0.279 138 R C -1.708 174.125 176.300 -0.778 0.000 0.984 138 R CA -0.428 55.034 56.100 -1.064 0.000 0.999 138 R CB 1.851 31.185 30.300 -1.610 0.000 1.114 138 R HN 0.681 nan 8.270 nan 0.000 0.493 139 F N -2.055 117.543 119.950 -0.587 0.000 2.773 139 F HA 0.699 5.200 4.527 -0.042 0.000 0.314 139 F C -0.838 174.905 175.800 -0.094 0.000 1.160 139 F CA -1.005 56.788 58.000 -0.345 0.000 0.920 139 F CB 0.805 39.700 39.000 -0.174 0.000 1.323 139 F HN 0.734 nan 8.300 nan 0.000 0.457 140 G N 0.201 109.085 108.800 0.141 0.000 2.795 140 G HA2 0.330 4.267 3.960 -0.039 0.000 0.267 140 G HA3 0.330 4.267 3.960 -0.039 0.000 0.267 140 G C 0.005 175.123 174.900 0.363 0.000 1.362 140 G CA -0.574 44.611 45.100 0.142 0.000 1.048 140 G HN 1.020 nan 8.290 nan 0.000 0.547 141 K N -0.338 120.244 120.400 0.305 0.000 2.063 141 K HA -0.127 4.170 4.320 -0.039 0.000 0.208 141 K C 2.258 179.030 176.600 0.288 0.000 1.048 141 K CA 1.288 57.787 56.287 0.353 0.000 0.928 141 K CB -0.088 32.558 32.500 0.242 0.000 0.713 141 K HN 0.187 nan 8.250 nan 0.000 0.442 142 K N 0.748 121.273 120.400 0.209 0.000 2.074 142 K HA -0.132 4.165 4.320 -0.039 0.000 0.209 142 K C 2.088 178.781 176.600 0.154 0.000 1.048 142 K CA 1.357 57.747 56.287 0.172 0.000 0.926 142 K CB -0.251 32.348 32.500 0.165 0.000 0.713 142 K HN 0.352 nan 8.250 nan 0.000 0.444 143 I N -0.565 120.101 120.570 0.159 0.000 2.703 143 I HA -0.136 4.011 4.170 -0.039 0.000 0.259 143 I C 2.307 178.377 176.117 -0.077 0.000 1.151 143 I CA 0.150 61.480 61.300 0.050 0.000 1.470 143 I CB -0.146 37.863 38.000 0.014 0.000 1.112 143 I HN 0.295 nan 8.210 nan 0.000 0.437 144 W N 2.688 123.955 121.300 -0.055 0.000 2.363 144 W HA -0.219 4.416 4.660 -0.041 0.000 0.296 144 W C 1.530 177.890 176.519 -0.265 0.000 1.212 144 W CA 1.402 58.589 57.345 -0.264 0.000 1.260 144 W CB -0.223 28.901 29.460 -0.561 0.000 1.131 144 W HN 0.174 nan 8.180 nan 0.000 0.530 145 D N 0.664 120.953 120.400 -0.185 0.000 2.178 145 D HA -0.149 4.468 4.640 -0.039 0.000 0.202 145 D C 2.004 178.159 176.300 -0.242 0.000 0.974 145 D CA 1.482 55.343 54.000 -0.231 0.000 0.841 145 D CB -0.217 40.588 40.800 0.009 0.000 0.953 145 D HN 0.281 nan 8.370 nan 0.000 0.478 146 K N 0.184 120.499 120.400 -0.141 0.000 2.097 146 K HA -0.016 4.281 4.320 -0.039 0.000 0.205 146 K C 2.236 178.803 176.600 -0.055 0.000 1.050 146 K CA 0.514 56.800 56.287 -0.003 0.000 0.938 146 K CB 0.110 32.694 32.500 0.141 0.000 0.718 146 K HN 0.165 nan 8.250 nan 0.000 0.442 147 I N 1.361 121.731 120.570 -0.333 0.000 2.202 147 I HA -0.281 3.865 4.170 -0.039 0.000 0.242 147 I C 2.408 178.157 176.117 -0.614 0.000 1.091 147 I CA 1.047 62.023 61.300 -0.539 0.000 1.368 147 I CB -0.312 37.164 38.000 -0.873 0.000 1.058 147 I HN 0.297 nan 8.210 nan 0.000 0.410 148 N N 1.226 119.465 118.700 -0.768 0.000 2.270 148 N HA -0.123 4.594 4.740 -0.039 0.000 0.181 148 N C 1.885 177.193 175.510 -0.337 0.000 1.016 148 N CA 1.176 53.852 53.050 -0.623 0.000 0.870 148 N CB 0.159 38.190 38.487 -0.760 0.000 0.979 148 N HN 0.304 nan 8.380 nan 0.000 0.431 149 A N 0.803 123.467 122.820 -0.260 0.000 2.067 149 A HA -0.057 4.239 4.320 -0.039 0.000 0.219 149 A C 2.090 179.596 177.584 -0.131 0.000 1.158 149 A CA 0.776 52.729 52.037 -0.139 0.000 0.661 149 A CB -0.215 18.744 19.000 -0.069 0.000 0.801 149 A HN 0.276 nan 8.150 nan 0.000 0.452 150 M N -1.567 117.913 119.600 -0.199 0.000 2.349 150 M HA 0.084 4.540 4.480 -0.039 0.000 0.266 150 M C 1.890 178.084 176.300 -0.176 0.000 1.076 150 M CA 1.094 56.269 55.300 -0.209 0.000 1.126 150 M CB -0.726 31.640 32.600 -0.390 0.000 1.392 150 M HN 0.473 nan 8.290 nan 0.000 0.440 151 I N -0.300 120.158 120.570 -0.187 0.000 3.339 151 I HA 0.181 4.328 4.170 -0.039 0.000 0.285 151 I C 1.080 177.141 176.117 -0.093 0.000 1.201 151 I CA 0.323 61.544 61.300 -0.132 0.000 1.434 151 I CB 0.057 37.975 38.000 -0.136 0.000 1.152 151 I HN 0.030 nan 8.210 nan 0.000 0.443 152 A N 1.839 124.597 122.820 -0.103 0.000 3.091 152 A HA 0.512 4.809 4.320 -0.039 0.000 0.264 152 A C 0.287 177.842 177.584 -0.049 0.000 1.673 152 A CA -0.043 51.955 52.037 -0.066 0.000 1.362 152 A CB -1.428 17.531 19.000 -0.069 0.000 1.137 152 A HN 0.218 nan 8.150 nan 0.000 0.617 153 V N -1.785 118.104 119.914 -0.041 0.000 3.234 153 V HA 0.516 4.612 4.120 -0.039 0.000 0.317 153 V C 0.052 176.136 176.094 -0.016 0.000 1.081 153 V CA -1.011 61.272 62.300 -0.028 0.000 1.037 153 V CB 1.468 33.273 31.823 -0.030 0.000 1.148 153 V HN 0.388 nan 8.190 nan 0.000 0.453 154 D N 1.515 121.909 120.400 -0.010 0.000 2.453 154 D HA 0.174 4.791 4.640 -0.039 0.000 0.223 154 D C 1.388 177.686 176.300 -0.004 0.000 1.183 154 D CA 0.494 54.491 54.000 -0.005 0.000 0.933 154 D CB 0.826 41.625 40.800 -0.001 0.000 1.038 154 D HN 0.948 nan 8.370 nan 0.000 0.513 155 T N 0.178 114.730 114.554 -0.004 0.000 3.113 155 T HA -0.046 4.280 4.350 -0.039 0.000 0.263 155 T C 1.164 175.863 174.700 -0.001 0.000 1.143 155 T CA 0.476 62.574 62.100 -0.003 0.000 1.090 155 T CB 0.135 69.001 68.868 -0.004 0.000 0.922 155 T HN 0.242 nan 8.240 nan 0.000 0.521 156 E N 1.026 121.226 120.200 0.000 0.000 2.158 156 E HA 0.097 4.423 4.350 -0.039 0.000 0.191 156 E C 1.603 178.204 176.600 0.002 0.000 0.982 156 E CA 0.674 57.075 56.400 0.002 0.000 0.823 156 E CB -0.083 29.618 29.700 0.003 0.000 0.766 156 E HN 0.504 nan 8.360 nan 0.000 0.468 157 M N -0.379 119.222 119.600 0.002 0.000 2.505 157 M HA 0.148 4.605 4.480 -0.039 0.000 0.230 157 M C 0.856 177.158 176.300 0.002 0.000 1.153 157 M CA 0.352 55.654 55.300 0.002 0.000 0.997 157 M CB 0.441 33.043 32.600 0.003 0.000 1.606 157 M HN 0.230 nan 8.290 nan 0.000 0.481 158 G N 0.908 109.709 108.800 0.001 0.000 2.176 158 G HA2 -0.220 3.716 3.960 -0.039 0.000 0.253 158 G HA3 -0.220 3.716 3.960 -0.039 0.000 0.253 158 G C -0.031 174.868 174.900 -0.001 0.000 0.979 158 G CA -0.107 44.993 45.100 0.001 0.000 0.641 158 G HN 0.515 nan 8.290 nan 0.000 0.530 159 E N 1.113 121.312 120.200 -0.002 0.000 2.414 159 E HA 0.309 4.636 4.350 -0.039 0.000 0.263 159 E C 0.013 176.608 176.600 -0.008 0.000 1.000 159 E CA 0.619 57.016 56.400 -0.005 0.000 0.914 159 E CB 0.417 30.113 29.700 -0.007 0.000 0.948 159 E HN 0.175 nan 8.360 nan 0.000 0.444 160 T N 5.820 120.369 114.554 -0.009 0.000 2.728 160 T HA 0.224 4.551 4.350 -0.039 0.000 0.296 160 T C -1.988 172.699 174.700 -0.022 0.000 0.940 160 T CA -1.391 60.702 62.100 -0.011 0.000 1.013 160 T CB 0.686 69.550 68.868 -0.006 0.000 0.912 160 T HN 0.326 nan 8.240 nan 0.000 0.484 161 P HA 0.356 nan 4.420 nan 0.000 0.272 161 P C -1.025 176.246 177.300 -0.048 0.000 1.230 161 P CA -0.408 62.667 63.100 -0.041 0.000 0.788 161 P CB 0.791 32.470 31.700 -0.035 0.000 0.949 162 V N 1.646 121.513 119.914 -0.079 0.000 2.569 162 V HA 0.158 4.255 4.120 -0.039 0.000 0.301 162 V C -0.430 175.586 176.094 -0.129 0.000 1.044 162 V CA -0.478 61.767 62.300 -0.091 0.000 0.874 162 V CB 1.804 33.559 31.823 -0.115 0.000 1.002 162 V HN 0.542 nan 8.190 nan 0.000 0.424 163 D N 3.723 124.074 120.400 -0.080 0.000 2.441 163 D HA 0.180 4.797 4.640 -0.039 0.000 0.221 163 D C 1.124 177.373 176.300 -0.086 0.000 1.156 163 D CA -0.219 53.737 54.000 -0.073 0.000 0.896 163 D CB 1.752 42.550 40.800 -0.004 0.000 1.028 163 D HN 0.418 nan 8.370 nan 0.000 0.509 164 V N 2.187 121.982 119.914 -0.199 0.000 2.867 164 V HA -0.141 3.956 4.120 -0.039 0.000 0.260 164 V C 1.712 177.818 176.094 0.019 0.000 1.099 164 V CA 2.035 64.220 62.300 -0.192 0.000 1.122 164 V CB -1.411 30.047 31.823 -0.608 0.000 0.708 164 V HN 0.636 nan 8.190 nan 0.000 0.490 165 T N -3.142 111.435 114.554 0.038 0.000 3.129 165 T HA 0.076 4.402 4.350 -0.039 0.000 0.251 165 T C 0.901 175.637 174.700 0.060 0.000 1.117 165 T CA 0.440 62.584 62.100 0.073 0.000 1.034 165 T CB -1.095 67.784 68.868 0.018 0.000 0.968 165 T HN 0.624 nan 8.240 nan 0.000 0.526 166 C N 3.142 122.488 119.300 0.078 0.000 2.632 166 C HA 0.398 4.834 4.460 -0.039 0.000 0.415 166 C C -1.034 174.020 174.990 0.106 0.000 1.332 166 C CA -1.694 57.411 59.018 0.144 0.000 1.874 166 C CB 0.783 28.628 27.740 0.176 0.000 2.596 166 C HN 0.305 nan 8.230 nan 0.000 0.590 167 P HA -0.022 nan 4.420 nan 0.000 0.222 167 P C 1.202 178.281 177.300 -0.367 0.000 1.147 167 P CA 1.516 64.466 63.100 -0.250 0.000 0.790 167 P CB 0.053 31.425 31.700 -0.547 0.000 0.780 168 W N -0.627 120.715 121.300 0.069 0.000 2.699 168 W HA 0.193 4.831 4.660 -0.037 0.000 0.265 168 W C 1.013 177.554 176.519 0.036 0.000 1.210 168 W CA 0.575 57.950 57.345 0.051 0.000 1.414 168 W CB 0.008 29.496 29.460 0.046 0.000 1.043 168 W HN 0.030 nan 8.180 nan 0.000 0.599 169 E N -0.401 119.950 120.200 0.251 0.000 2.812 169 E HA 0.207 4.534 4.350 -0.039 0.000 0.211 169 E C 0.941 177.590 176.600 0.082 0.000 0.986 169 E CA -0.322 56.164 56.400 0.142 0.000 1.119 169 E CB 0.777 30.554 29.700 0.129 0.000 1.046 169 E HN -0.058 nan 8.360 nan 0.000 0.474 170 G N 1.212 110.058 108.800 0.075 0.000 2.509 170 G HA2 0.651 4.587 3.960 -0.039 0.000 0.269 170 G HA3 0.651 4.587 3.960 -0.039 0.000 0.269 170 G C -0.516 174.413 174.900 0.050 0.000 1.416 170 G CA -0.026 45.100 45.100 0.042 0.000 1.052 170 G HN 0.194 nan 8.290 nan 0.000 0.542 171 A N -0.766 122.106 122.820 0.086 0.000 2.547 171 A HA 0.616 4.913 4.320 -0.039 0.000 0.297 171 A C -0.667 177.117 177.584 0.333 0.000 1.056 171 A CA -0.788 51.352 52.037 0.171 0.000 0.688 171 A CB 1.293 20.387 19.000 0.158 0.000 1.282 171 A HN 0.477 nan 8.150 nan 0.000 0.400 172 N N 0.370 119.218 118.700 0.246 0.000 2.508 172 N HA 0.422 5.138 4.740 -0.039 0.000 0.264 172 N C -1.166 174.535 175.510 0.318 0.000 1.216 172 N CA 0.400 53.575 53.050 0.209 0.000 0.943 172 N CB 0.430 38.958 38.487 0.068 0.000 1.113 172 N HN 0.532 nan 8.380 nan 0.000 0.447 173 F N 1.339 121.259 119.950 -0.050 0.000 2.458 173 F HA 0.395 4.898 4.527 -0.041 0.000 0.336 173 F C -0.553 175.094 175.800 -0.257 0.000 1.114 173 F CA -0.966 56.841 58.000 -0.322 0.000 0.987 173 F CB 1.003 39.699 39.000 -0.507 0.000 1.130 173 F HN 0.079 nan 8.300 nan 0.000 0.458 174 V N 7.437 126.927 119.914 -0.707 0.000 2.385 174 V HA 0.230 4.326 4.120 -0.039 0.000 0.269 174 V C 0.072 175.712 176.094 -0.756 0.000 1.043 174 V CA -0.665 61.312 62.300 -0.539 0.000 0.906 174 V CB 1.156 32.764 31.823 -0.358 0.000 0.995 174 V HN 0.603 nan 8.190 nan 0.000 0.467 175 L N 6.603 127.593 121.223 -0.388 0.000 2.260 175 L HA 0.471 4.788 4.340 -0.039 0.000 0.289 175 L C 0.095 176.920 176.870 -0.075 0.000 1.057 175 L CA -0.159 54.587 54.840 -0.157 0.000 0.811 175 L CB 0.772 42.891 42.059 0.100 0.000 1.184 175 L HN 0.593 nan 8.230 nan 0.000 0.429 176 K N 4.020 124.385 120.400 -0.058 0.000 2.426 176 K HA 0.583 4.879 4.320 -0.039 0.000 0.254 176 K C -1.369 175.123 176.600 -0.180 0.000 0.936 176 K CA -0.640 55.592 56.287 -0.093 0.000 0.801 176 K CB 2.869 35.306 32.500 -0.104 0.000 1.139 176 K HN 0.244 nan 8.250 nan 0.000 0.424 177 V N 2.780 122.540 119.914 -0.258 0.000 2.680 177 V HA 0.498 4.594 4.120 -0.039 0.000 0.309 177 V C -0.480 175.473 176.094 -0.235 0.000 1.052 177 V CA -0.869 61.162 62.300 -0.448 0.000 0.908 177 V CB 2.017 33.517 31.823 -0.538 0.000 1.001 177 V HN 0.703 nan 8.190 nan 0.000 0.431 178 K N 2.386 122.666 120.400 -0.200 0.000 2.498 178 K HA 0.479 4.776 4.320 -0.039 0.000 0.254 178 K C -1.308 175.254 176.600 -0.064 0.000 0.933 178 K CA -0.815 55.412 56.287 -0.100 0.000 0.806 178 K CB 2.236 34.698 32.500 -0.064 0.000 1.301 178 K HN 0.544 nan 8.250 nan 0.000 0.432 179 Q N 2.352 122.134 119.800 -0.030 0.000 2.323 179 Q HA 0.259 4.575 4.340 -0.039 0.000 0.257 179 Q C -0.825 175.191 176.000 0.027 0.000 1.022 179 Q CA -0.245 55.566 55.803 0.012 0.000 0.919 179 Q CB 1.385 30.133 28.738 0.016 0.000 1.220 179 Q HN 0.334 nan 8.270 nan 0.000 0.427 180 V N 1.874 121.821 119.914 0.055 0.000 2.444 180 V HA 0.178 4.275 4.120 -0.039 0.000 0.294 180 V C 0.393 176.505 176.094 0.030 0.000 1.022 180 V CA -0.591 61.731 62.300 0.037 0.000 0.850 180 V CB 1.693 33.536 31.823 0.033 0.000 0.992 180 V HN 0.933 nan 8.190 nan 0.000 0.426 181 S N 4.124 119.823 115.700 -0.002 0.000 3.581 181 S HA -0.215 4.231 4.470 -0.039 0.000 0.354 181 S C 1.476 176.071 174.600 -0.008 0.000 1.059 181 S CA 1.503 59.674 58.200 -0.048 0.000 1.060 181 S CB -1.259 61.856 63.200 -0.140 0.000 0.908 181 S HN 2.164 nan 8.310 nan 0.000 0.475 182 G N -1.232 107.628 108.800 0.099 0.000 2.205 182 G HA2 -0.313 3.624 3.960 -0.039 0.000 0.261 182 G HA3 -0.313 3.624 3.960 -0.039 0.000 0.261 182 G C -0.041 175.130 174.900 0.453 0.000 0.980 182 G CA 0.512 45.744 45.100 0.220 0.000 0.632 182 G HN 0.594 nan 8.290 nan 0.000 0.533 183 F N 1.311 121.275 119.950 0.024 0.000 2.483 183 F HA 0.740 5.247 4.527 -0.034 0.000 0.329 183 F C 0.889 176.702 175.800 0.021 0.000 1.064 183 F CA -1.669 56.352 58.000 0.035 0.000 0.986 183 F CB 1.756 40.789 39.000 0.055 0.000 1.218 183 F HN -0.060 nan 8.300 nan 0.000 0.484 184 S N 2.128 117.933 115.700 0.176 0.000 2.448 184 S HA 0.112 4.559 4.470 -0.039 0.000 0.279 184 S C -0.048 174.610 174.600 0.096 0.000 1.195 184 S CA -0.579 57.652 58.200 0.052 0.000 1.051 184 S CB -0.251 62.963 63.200 0.023 0.000 0.948 184 S HN 0.492 nan 8.310 nan 0.000 0.493 185 N N 2.494 121.192 118.700 -0.004 0.000 2.421 185 N HA 0.199 4.915 4.740 -0.039 0.000 0.285 185 N C -0.956 174.509 175.510 -0.076 0.000 1.027 185 N CA -0.269 52.817 53.050 0.060 0.000 0.918 185 N CB 0.686 39.208 38.487 0.058 0.000 1.152 185 N HN 0.563 nan 8.380 nan 0.000 0.485 186 Y N 1.281 121.638 120.300 0.096 0.000 2.636 186 Y HA 0.179 4.704 4.550 -0.042 0.000 0.260 186 Y C 1.185 177.128 175.900 0.071 0.000 1.177 186 Y CA -0.528 57.626 58.100 0.089 0.000 1.209 186 Y CB 0.578 39.123 38.460 0.142 0.000 1.166 186 Y HN 0.518 nan 8.280 nan 0.000 0.531 187 D N 0.966 121.466 120.400 0.167 0.000 2.158 187 D HA -0.214 4.403 4.640 -0.039 0.000 0.197 187 D C 1.256 177.600 176.300 0.073 0.000 0.995 187 D CA 1.567 55.637 54.000 0.117 0.000 0.846 187 D CB 0.085 40.932 40.800 0.080 0.000 0.941 187 D HN 0.543 nan 8.370 nan 0.000 0.456 188 E N 0.383 120.601 120.200 0.031 0.000 2.511 188 E HA 0.034 4.361 4.350 -0.039 0.000 0.196 188 E C 0.294 176.853 176.600 -0.068 0.000 1.066 188 E CA -0.060 56.331 56.400 -0.015 0.000 0.871 188 E CB 0.266 29.945 29.700 -0.035 0.000 0.863 188 E HN 0.023 nan 8.360 nan 0.000 0.520 189 S N 1.552 117.216 115.700 -0.059 0.000 2.572 189 S HA 0.165 4.612 4.470 -0.039 0.000 0.279 189 S C 0.106 174.523 174.600 -0.305 0.000 1.341 189 S CA 0.018 58.048 58.200 -0.283 0.000 1.043 189 S CB 0.571 63.682 63.200 -0.148 0.000 0.887 189 S HN 0.215 nan 8.310 nan 0.000 0.516 190 K N 0.546 120.563 120.400 -0.639 0.000 2.658 190 K HA 0.442 4.739 4.320 -0.039 0.000 0.293 190 K C -1.778 174.667 176.600 -0.258 0.000 1.026 190 K CA -0.878 55.286 56.287 -0.205 0.000 0.871 190 K CB 0.470 32.945 32.500 -0.042 0.000 1.524 190 K HN 0.321 nan 8.250 nan 0.000 0.400 191 F N 1.316 121.427 119.950 0.268 0.000 2.379 191 F HA 0.420 4.925 4.527 -0.036 0.000 0.332 191 F C 0.575 176.438 175.800 0.107 0.000 1.096 191 F CA -0.562 57.605 58.000 0.278 0.000 1.105 191 F CB 0.975 40.127 39.000 0.254 0.000 1.189 191 F HN 0.265 nan 8.300 nan 0.000 0.515 192 L N 1.180 122.564 121.223 0.268 0.000 2.657 192 L HA 0.369 4.686 4.340 -0.039 0.000 0.240 192 L C 0.202 177.162 176.870 0.149 0.000 1.151 192 L CA -1.024 53.901 54.840 0.141 0.000 0.831 192 L CB 0.417 42.525 42.059 0.081 0.000 1.539 192 L HN 0.526 nan 8.230 nan 0.000 0.511 193 N N -0.373 118.381 118.700 0.091 0.000 2.453 193 N HA 0.042 4.758 4.740 -0.039 0.000 0.253 193 N C -0.674 174.880 175.510 0.073 0.000 1.252 193 N CA -0.227 52.866 53.050 0.072 0.000 0.917 193 N CB 0.325 38.840 38.487 0.047 0.000 1.117 193 N HN 0.420 nan 8.380 nan 0.000 0.442 194 Q N 0.576 120.411 119.800 0.057 0.000 2.386 194 Q HA 0.139 4.456 4.340 -0.039 0.000 0.282 194 Q C -0.633 175.397 176.000 0.050 0.000 1.050 194 Q CA 0.374 56.209 55.803 0.053 0.000 0.918 194 Q CB 0.606 29.369 28.738 0.041 0.000 1.266 194 Q HN 0.653 nan 8.270 nan 0.000 0.423 195 S N -0.418 115.312 115.700 0.049 0.000 2.556 195 S HA 0.674 5.120 4.470 -0.039 0.000 0.280 195 S C -1.206 173.406 174.600 0.021 0.000 1.141 195 S CA -0.926 57.295 58.200 0.034 0.000 0.883 195 S CB 1.149 64.363 63.200 0.023 0.000 1.103 195 S HN 0.708 nan 8.310 nan 0.000 0.453 196 A N 2.435 125.261 122.820 0.008 0.000 2.340 196 A HA 0.699 4.996 4.320 -0.039 0.000 0.268 196 A C 0.260 177.785 177.584 -0.099 0.000 1.100 196 A CA -0.809 51.198 52.037 -0.050 0.000 0.803 196 A CB -0.122 18.869 19.000 -0.016 0.000 1.043 196 A HN 0.873 nan 8.150 nan 0.000 0.488 197 I N 2.393 122.860 120.570 -0.171 0.000 2.618 197 I HA 0.114 4.260 4.170 -0.039 0.000 0.284 197 I C -1.946 174.072 176.117 -0.164 0.000 1.146 197 I CA -1.383 59.843 61.300 -0.125 0.000 1.425 197 I CB 0.805 38.756 38.000 -0.082 0.000 1.383 197 I HN 0.421 nan 8.210 nan 0.000 0.562 198 P HA 0.034 nan 4.420 nan 0.000 0.265 198 P C -0.170 176.838 177.300 -0.487 0.000 1.193 198 P CA 0.270 63.222 63.100 -0.247 0.000 0.765 198 P CB 0.288 31.864 31.700 -0.207 0.000 0.823 199 N N 0.590 119.042 118.700 -0.413 0.000 2.828 199 N HA -0.217 4.500 4.740 -0.039 0.000 0.248 199 N C 0.795 176.083 175.510 -0.370 0.000 1.044 199 N CA 0.544 53.284 53.050 -0.518 0.000 0.851 199 N CB -1.620 36.296 38.487 -0.951 0.000 1.136 199 N HN 0.361 nan 8.380 nan 0.000 0.572 200 I N 1.749 122.197 120.570 -0.204 0.000 2.454 200 I HA -0.159 3.987 4.170 -0.039 0.000 0.254 200 I C 1.569 177.742 176.117 0.094 0.000 1.156 200 I CA 1.711 62.997 61.300 -0.023 0.000 1.433 200 I CB -0.020 37.743 38.000 -0.395 0.000 1.082 200 I HN 0.074 nan 8.210 nan 0.000 0.432 201 D N 0.098 120.566 120.400 0.114 0.000 2.269 201 D HA -0.125 4.492 4.640 -0.039 0.000 0.208 201 D C 0.568 176.967 176.300 0.164 0.000 0.963 201 D CA 0.564 54.700 54.000 0.226 0.000 0.864 201 D CB -0.379 40.537 40.800 0.194 0.000 0.936 201 D HN 0.449 nan 8.370 nan 0.000 0.505 202 D N 0.798 121.268 120.400 0.116 0.000 2.358 202 D HA -0.029 4.588 4.640 -0.039 0.000 0.258 202 D C 1.097 177.500 176.300 0.172 0.000 1.223 202 D CA -0.013 54.056 54.000 0.115 0.000 0.886 202 D CB 1.099 41.944 40.800 0.075 0.000 1.120 202 D HN -0.291 nan 8.370 nan 0.000 0.482 203 E N 1.766 122.042 120.200 0.128 0.000 2.118 203 E HA -0.184 4.143 4.350 -0.039 0.000 0.195 203 E C 1.877 178.540 176.600 0.105 0.000 0.992 203 E CA 1.502 57.968 56.400 0.110 0.000 0.804 203 E CB -0.027 29.714 29.700 0.069 0.000 0.741 203 E HN 0.591 nan 8.360 nan 0.000 0.458 204 S N -0.417 115.347 115.700 0.107 0.000 2.368 204 S HA -0.170 4.277 4.470 -0.039 0.000 0.224 204 S C 2.052 176.723 174.600 0.120 0.000 1.029 204 S CA 0.966 59.221 58.200 0.092 0.000 0.988 204 S CB -0.738 62.511 63.200 0.083 0.000 0.838 204 S HN 0.363 nan 8.310 nan 0.000 0.462 205 F N 2.488 122.449 119.950 0.020 0.000 2.102 205 F HA -0.059 4.445 4.527 -0.040 0.000 0.298 205 F C 2.829 178.652 175.800 0.038 0.000 1.105 205 F CA 1.884 59.892 58.000 0.013 0.000 1.239 205 F CB -0.636 38.363 39.000 -0.002 0.000 0.991 205 F HN 0.264 nan 8.300 nan 0.000 0.474 206 Q N 0.269 120.171 119.800 0.171 0.000 2.124 206 Q HA -0.213 4.104 4.340 -0.039 0.000 0.202 206 Q C 2.185 178.252 176.000 0.111 0.000 0.977 206 Q CA 1.395 57.282 55.803 0.140 0.000 0.850 206 Q CB -0.109 28.753 28.738 0.206 0.000 0.901 206 Q HN 0.216 nan 8.270 nan 0.000 0.429 207 K N 0.437 120.865 120.400 0.047 0.000 2.097 207 K HA -0.162 4.134 4.320 -0.039 0.000 0.205 207 K C 1.915 178.521 176.600 0.011 0.000 1.050 207 K CA 1.356 57.658 56.287 0.025 0.000 0.938 207 K CB -0.004 32.502 32.500 0.010 0.000 0.718 207 K HN 0.187 nan 8.250 nan 0.000 0.442 208 E N 0.886 121.049 120.200 -0.061 0.000 2.158 208 E HA -0.090 4.237 4.350 -0.039 0.000 0.191 208 E C 1.836 178.327 176.600 -0.182 0.000 0.982 208 E CA 0.424 56.755 56.400 -0.115 0.000 0.823 208 E CB -0.158 29.457 29.700 -0.141 0.000 0.766 208 E HN 0.074 nan 8.360 nan 0.000 0.468 209 L N -0.515 120.545 121.223 -0.271 0.000 2.005 209 L HA -0.044 4.272 4.340 -0.039 0.000 0.207 209 L C 1.885 178.640 176.870 -0.191 0.000 1.072 209 L CA 1.696 56.334 54.840 -0.337 0.000 0.744 209 L CB -0.635 41.159 42.059 -0.442 0.000 0.895 209 L HN 0.140 nan 8.230 nan 0.000 0.433 210 F N -0.068 119.788 119.950 -0.157 0.000 2.293 210 F HA -0.142 4.363 4.527 -0.037 0.000 0.300 210 F C 2.487 178.237 175.800 -0.084 0.000 1.086 210 F CA 1.271 59.216 58.000 -0.092 0.000 1.375 210 F CB -0.491 38.479 39.000 -0.051 0.000 1.045 210 F HN 0.244 nan 8.300 nan 0.000 0.516 211 E N 0.528 120.770 120.200 0.070 0.000 2.072 211 E HA -0.202 4.124 4.350 -0.039 0.000 0.191 211 E C 1.893 178.468 176.600 -0.041 0.000 0.985 211 E CA 1.454 57.859 56.400 0.009 0.000 0.801 211 E CB -0.331 29.360 29.700 -0.015 0.000 0.750 211 E HN 0.421 nan 8.360 nan 0.000 0.452 212 Q N -0.702 119.042 119.800 -0.094 0.000 2.472 212 Q HA 0.089 4.406 4.340 -0.039 0.000 0.208 212 Q C 0.027 175.955 176.000 -0.120 0.000 0.958 212 Q CA 0.018 55.744 55.803 -0.128 0.000 0.932 212 Q CB 0.079 28.700 28.738 -0.194 0.000 1.007 212 Q HN 0.343 nan 8.270 nan 0.000 0.508 213 M N 1.216 120.751 119.600 -0.107 0.000 2.228 213 M HA 0.076 4.533 4.480 -0.039 0.000 0.351 213 M C 0.038 176.310 176.300 -0.046 0.000 1.233 213 M CA -0.327 54.919 55.300 -0.091 0.000 1.129 213 M CB 0.806 33.329 32.600 -0.128 0.000 1.604 213 M HN -0.088 nan 8.290 nan 0.000 0.457 214 V N -0.129 119.767 119.914 -0.029 0.000 2.997 214 V HA 0.362 4.458 4.120 -0.039 0.000 0.311 214 V C -0.054 176.026 176.094 -0.023 0.000 1.066 214 V CA -0.938 61.344 62.300 -0.030 0.000 1.039 214 V CB 1.523 33.321 31.823 -0.042 0.000 1.081 214 V HN 0.764 nan 8.190 nan 0.000 0.467 215 D N 2.026 122.408 120.400 -0.030 0.000 2.348 215 D HA 0.165 4.781 4.640 -0.039 0.000 0.259 215 D C 1.080 177.357 176.300 -0.037 0.000 1.296 215 D CA 0.297 54.284 54.000 -0.021 0.000 0.931 215 D CB 0.758 41.543 40.800 -0.024 0.000 1.067 215 D HN 0.654 nan 8.370 nan 0.000 0.503 216 L N 2.782 124.001 121.223 -0.007 0.000 2.141 216 L HA -0.175 4.142 4.340 -0.039 0.000 0.209 216 L C 2.410 179.278 176.870 -0.003 0.000 1.094 216 L CA 0.922 55.763 54.840 0.001 0.000 0.763 216 L CB -0.481 41.627 42.059 0.082 0.000 0.908 216 L HN 0.389 nan 8.230 nan 0.000 0.437 217 S N -0.951 114.756 115.700 0.012 0.000 2.469 217 S HA -0.216 4.230 4.470 -0.039 0.000 0.238 217 S C 1.685 176.279 174.600 -0.008 0.000 0.998 217 S CA 1.050 59.261 58.200 0.019 0.000 0.957 217 S CB -0.234 62.979 63.200 0.023 0.000 0.764 217 S HN 0.443 nan 8.310 nan 0.000 0.514 218 E N 0.958 121.131 120.200 -0.045 0.000 2.153 218 E HA -0.088 4.239 4.350 -0.039 0.000 0.194 218 E C 1.847 178.384 176.600 -0.104 0.000 0.988 218 E CA 1.411 57.768 56.400 -0.071 0.000 0.811 218 E CB -0.157 29.487 29.700 -0.094 0.000 0.746 218 E HN 0.536 nan 8.360 nan 0.000 0.466 219 M N -0.199 119.310 119.600 -0.152 0.000 2.374 219 M HA -0.050 4.407 4.480 -0.039 0.000 0.264 219 M C 1.763 178.023 176.300 -0.066 0.000 1.067 219 M CA 1.320 56.497 55.300 -0.204 0.000 1.103 219 M CB -0.855 31.537 32.600 -0.347 0.000 1.402 219 M HN 0.120 nan 8.290 nan 0.000 0.444 220 T N -2.312 112.261 114.554 0.031 0.000 3.182 220 T HA 0.239 4.566 4.350 -0.039 0.000 0.277 220 T C 0.622 175.470 174.700 0.248 0.000 1.013 220 T CA -0.215 61.998 62.100 0.188 0.000 0.900 220 T CB -0.246 68.740 68.868 0.197 0.000 1.098 220 T HN 0.315 nan 8.240 nan 0.000 0.543 221 S N 1.731 117.503 115.700 0.121 0.000 2.608 221 S HA 0.209 4.656 4.470 -0.039 0.000 0.261 221 S C 1.603 176.317 174.600 0.189 0.000 1.314 221 S CA -0.526 57.728 58.200 0.090 0.000 0.992 221 S CB 1.123 64.336 63.200 0.021 0.000 0.935 221 S HN 0.607 nan 8.310 nan 0.000 0.564 222 K N 0.737 121.188 120.400 0.085 0.000 2.113 222 K HA -0.222 4.075 4.320 -0.039 0.000 0.208 222 K C 1.255 177.973 176.600 0.196 0.000 1.047 222 K CA 1.856 58.211 56.287 0.113 0.000 0.928 222 K CB -0.798 31.702 32.500 -0.000 0.000 0.716 222 K HN 0.786 nan 8.250 nan 0.000 0.446 223 D N 1.004 121.461 120.400 0.094 0.000 2.378 223 D HA -0.132 4.485 4.640 -0.039 0.000 0.222 223 D C 0.851 177.152 176.300 0.001 0.000 0.980 223 D CA 0.677 54.706 54.000 0.048 0.000 0.907 223 D CB 0.044 40.848 40.800 0.005 0.000 0.899 223 D HN 0.127 nan 8.370 nan 0.000 0.527 224 K N -0.034 120.344 120.400 -0.036 0.000 2.458 224 K HA 0.137 4.434 4.320 -0.039 0.000 0.194 224 K C -0.407 175.819 176.600 -0.623 0.000 1.024 224 K CA -0.117 55.969 56.287 -0.336 0.000 1.108 224 K CB -0.102 32.112 32.500 -0.476 0.000 0.846 224 K HN 0.206 nan 8.250 nan 0.000 0.518 225 F N 0.957 120.922 119.950 0.025 0.000 2.536 225 F HA 0.338 4.843 4.527 -0.037 0.000 0.322 225 F C 0.363 176.185 175.800 0.037 0.000 1.144 225 F CA -1.081 56.948 58.000 0.049 0.000 0.924 225 F CB 1.466 40.538 39.000 0.120 0.000 1.181 225 F HN -0.388 nan 8.300 nan 0.000 0.438 226 K N 1.366 121.856 120.400 0.150 0.000 2.202 226 K HA 0.395 4.691 4.320 -0.039 0.000 0.264 226 K C 0.398 177.081 176.600 0.138 0.000 1.010 226 K CA -0.534 55.813 56.287 0.100 0.000 0.940 226 K CB 0.818 33.338 32.500 0.034 0.000 0.983 226 K HN 0.742 nan 8.250 nan 0.000 0.475 227 S N 0.904 116.674 115.700 0.117 0.000 2.572 227 S HA -0.063 4.383 4.470 -0.039 0.000 0.267 227 S C 0.975 175.671 174.600 0.160 0.000 1.361 227 S CA -0.448 57.840 58.200 0.146 0.000 1.009 227 S CB 0.189 63.464 63.200 0.125 0.000 0.888 227 S HN 0.633 nan 8.310 nan 0.000 0.553 228 F N 2.345 122.339 119.950 0.074 0.000 2.102 228 F HA -0.136 4.368 4.527 -0.038 0.000 0.298 228 F C 2.672 178.517 175.800 0.076 0.000 1.105 228 F CA 2.150 60.193 58.000 0.071 0.000 1.239 228 F CB -0.382 38.650 39.000 0.054 0.000 0.991 228 F HN 0.853 nan 8.300 nan 0.000 0.474 229 E N 0.530 120.903 120.200 0.288 0.000 2.085 229 E HA -0.317 4.009 4.350 -0.039 0.000 0.194 229 E C 1.989 178.621 176.600 0.053 0.000 0.994 229 E CA 1.782 58.294 56.400 0.185 0.000 0.801 229 E CB -1.121 28.688 29.700 0.183 0.000 0.743 229 E HN 0.712 nan 8.360 nan 0.000 0.453 230 E N 0.909 121.136 120.200 0.046 0.000 2.047 230 E HA -0.112 4.214 4.350 -0.039 0.000 0.191 230 E C 2.500 179.105 176.600 0.007 0.000 0.987 230 E CA 0.843 57.259 56.400 0.027 0.000 0.799 230 E CB -0.021 29.696 29.700 0.028 0.000 0.752 230 E HN 0.275 nan 8.360 nan 0.000 0.449 231 L N 1.027 122.233 121.223 -0.027 0.000 2.017 231 L HA -0.202 4.114 4.340 -0.039 0.000 0.208 231 L C 2.674 179.558 176.870 0.024 0.000 1.073 231 L CA 1.288 56.135 54.840 0.012 0.000 0.745 231 L CB -0.727 41.313 42.059 -0.031 0.000 0.894 231 L HN 0.323 nan 8.230 nan 0.000 0.432 232 N N -0.499 118.072 118.700 -0.214 0.000 2.120 232 N HA -0.180 4.537 4.740 -0.039 0.000 0.188 232 N C 1.659 177.208 175.510 0.066 0.000 1.024 232 N CA 1.890 54.848 53.050 -0.153 0.000 0.852 232 N CB 0.140 38.453 38.487 -0.292 0.000 1.003 232 N HN 0.267 nan 8.380 nan 0.000 0.424 233 T N 0.954 115.538 114.554 0.050 0.000 2.652 233 T HA -0.175 4.151 4.350 -0.039 0.000 0.267 233 T C 1.865 176.618 174.700 0.087 0.000 1.039 233 T CA 1.528 63.669 62.100 0.067 0.000 1.153 233 T CB -0.204 68.694 68.868 0.051 0.000 0.863 233 T HN 0.337 nan 8.240 nan 0.000 0.428 234 K N 0.268 120.738 120.400 0.117 0.000 2.057 234 K HA -0.063 4.234 4.320 -0.039 0.000 0.206 234 K C 1.992 178.742 176.600 0.250 0.000 1.050 234 K CA 1.132 57.507 56.287 0.147 0.000 0.935 234 K CB -0.471 32.097 32.500 0.114 0.000 0.715 234 K HN 0.243 nan 8.250 nan 0.000 0.439 235 F N 2.092 122.141 119.950 0.165 0.000 2.095 235 F HA -0.233 4.270 4.527 -0.040 0.000 0.298 235 F C 1.707 177.473 175.800 -0.058 0.000 1.104 235 F CA 1.774 59.773 58.000 -0.001 0.000 1.232 235 F CB -0.435 38.443 39.000 -0.203 0.000 0.987 235 F HN 0.170 nan 8.300 nan 0.000 0.475 236 N N 0.609 119.305 118.700 -0.007 0.000 2.166 236 N HA -0.213 4.504 4.740 -0.039 0.000 0.186 236 N C 1.868 177.302 175.510 -0.126 0.000 1.019 236 N CA 1.712 54.694 53.050 -0.113 0.000 0.856 236 N CB -0.686 37.811 38.487 0.016 0.000 0.993 236 N HN 0.642 nan 8.380 nan 0.000 0.426 237 Q N 0.134 119.900 119.800 -0.056 0.000 2.167 237 Q HA 0.002 4.318 4.340 -0.039 0.000 0.202 237 Q C 1.827 177.774 176.000 -0.087 0.000 0.970 237 Q CA 1.097 56.870 55.803 -0.051 0.000 0.855 237 Q CB -0.342 28.389 28.738 -0.013 0.000 0.911 237 Q HN 0.058 nan 8.270 nan 0.000 0.438 238 V N 1.641 121.489 119.914 -0.110 0.000 2.358 238 V HA -0.196 3.901 4.120 -0.039 0.000 0.246 238 V C 2.220 178.188 176.094 -0.209 0.000 1.047 238 V CA 1.357 63.580 62.300 -0.129 0.000 1.035 238 V CB -0.381 31.394 31.823 -0.080 0.000 0.658 238 V HN 0.364 nan 8.190 nan 0.000 0.452 239 L N 0.076 121.075 121.223 -0.373 0.000 2.395 239 L HA 0.167 4.484 4.340 -0.039 0.000 0.218 239 L C 1.907 178.640 176.870 -0.228 0.000 1.130 239 L CA 1.027 55.631 54.840 -0.393 0.000 0.826 239 L CB -0.677 40.974 42.059 -0.681 0.000 0.941 239 L HN 0.607 nan 8.230 nan 0.000 0.451 240 G N 0.302 108.997 108.800 -0.175 0.000 2.162 240 G HA2 -0.317 3.620 3.960 -0.039 0.000 0.260 240 G HA3 -0.317 3.620 3.960 -0.039 0.000 0.260 240 G C 0.406 175.252 174.900 -0.089 0.000 0.976 240 G CA 0.231 45.269 45.100 -0.104 0.000 0.655 240 G HN 0.348 nan 8.290 nan 0.000 0.533 241 T N 0.000 114.476 114.554 -0.130 0.000 3.816 241 T HA 0.000 4.327 4.350 -0.039 0.000 0.228 241 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 241 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 241 T HN 0.000 nan 8.240 nan 0.000 0.658