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 3pa3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PFVEDWDLVQ TLGEGAYGEV QLAVNRVTEE AVAVKIVDMX XXXXXXXNIK DATA SEQUENCE KEICINKMLN HENVVKFYGH RREGNIQYLF LEYCSGGELF DRIEPDIGMP DATA SEQUENCE EPDAQRFFHQ LMAGVVYLHG IGITHRDIKP ENLLLDERDN LKISDFGLAT DATA SEQUENCE VFRYNNRERL LNKMCGTLPY VAPELLKRRE FHAEPVDVWS CGIVLTAMLA DATA SEQUENCE GELPWDQPSD SCQEYSDWKE KKTYLNPWKK IDSAPLALLH KILVENPSAR DATA SEQUENCE ITIPDIKKDR WYNKPLKKG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 176.928 177.300 -0.620 0.000 1.155 4 P CA 0.000 nan 63.100 nan 0.000 0.800 4 P CB 0.000 nan 31.700 nan 0.000 0.726 5 F N -2.698 117.204 119.950 -0.081 0.000 2.277 5 F HA -0.296 4.213 4.527 -0.031 0.000 0.483 5 F C 1.732 177.437 175.800 -0.158 0.000 0.532 5 F CA 0.394 58.331 58.000 -0.106 0.000 1.650 5 F CB -1.954 36.984 39.000 -0.104 0.000 2.348 5 F HN 0.241 nan 8.300 nan 0.000 0.257 6 V N 0.313 120.215 119.914 -0.020 0.000 3.186 6 V HA -0.180 3.926 4.120 -0.024 0.000 0.270 6 V C 1.552 177.541 176.094 -0.175 0.000 1.149 6 V CA 2.116 64.341 62.300 -0.126 0.000 1.160 6 V CB -0.419 31.336 31.823 -0.113 0.000 0.758 6 V HN 0.401 nan 8.190 nan 0.000 0.516 7 E N -0.243 119.906 120.200 -0.084 0.000 2.465 7 E HA 0.121 4.457 4.350 -0.024 0.000 0.195 7 E C -0.231 176.374 176.600 0.007 0.000 1.028 7 E CA -0.114 56.287 56.400 0.001 0.000 0.899 7 E CB 0.432 30.158 29.700 0.043 0.000 1.032 7 E HN 0.501 nan 8.360 nan 0.000 0.468 8 D N -0.117 120.175 120.400 -0.179 0.000 2.193 8 D HA 0.238 4.864 4.640 -0.024 0.000 0.244 8 D C -1.296 174.768 176.300 -0.393 0.000 1.064 8 D CA -0.261 53.658 54.000 -0.135 0.000 0.845 8 D CB 0.653 41.401 40.800 -0.087 0.000 1.148 8 D HN -0.120 nan 8.370 nan 0.000 0.464 9 W N 1.836 123.077 121.300 -0.099 0.000 2.819 9 W HA 0.382 5.022 4.660 -0.033 0.000 0.337 9 W C -0.611 175.860 176.519 -0.078 0.000 1.077 9 W CA -0.803 56.482 57.345 -0.101 0.000 1.226 9 W CB 1.401 30.777 29.460 -0.140 0.000 1.419 9 W HN 0.106 nan 8.180 nan 0.000 0.502 10 D N 2.455 122.937 120.400 0.135 0.000 2.217 10 D HA 0.362 4.988 4.640 -0.024 0.000 0.243 10 D C -0.621 175.734 176.300 0.091 0.000 1.054 10 D CA -0.491 53.553 54.000 0.072 0.000 0.838 10 D CB 1.967 42.775 40.800 0.013 0.000 1.162 10 D HN 0.185 nan 8.370 nan 0.000 0.472 11 L N 2.532 123.798 121.223 0.071 0.000 2.295 11 L HA 0.113 4.439 4.340 -0.024 0.000 0.288 11 L C 1.654 178.547 176.870 0.038 0.000 1.079 11 L CA -0.479 54.398 54.840 0.062 0.000 0.830 11 L CB 1.140 43.240 42.059 0.068 0.000 1.200 11 L HN 0.307 nan 8.230 nan 0.000 0.438 12 V N 0.783 120.711 119.914 0.024 0.000 3.125 12 V HA 0.162 4.267 4.120 -0.024 0.000 0.249 12 V C 0.331 176.432 176.094 0.011 0.000 1.113 12 V CA 0.405 62.712 62.300 0.011 0.000 1.106 12 V CB 0.155 31.979 31.823 0.001 0.000 0.768 12 V HN 0.909 nan 8.190 nan 0.000 0.468 13 Q N -0.417 119.389 119.800 0.009 0.000 2.527 13 Q HA 0.326 4.652 4.340 -0.024 0.000 0.280 13 Q C -1.595 174.421 176.000 0.026 0.000 0.977 13 Q CA -0.489 55.324 55.803 0.018 0.000 0.837 13 Q CB 1.925 30.674 28.738 0.018 0.000 1.454 13 Q HN 0.242 nan 8.270 nan 0.000 0.387 14 T N 3.747 118.322 114.554 0.035 0.000 2.749 14 T HA 0.310 4.645 4.350 -0.024 0.000 0.295 14 T C 0.912 175.643 174.700 0.051 0.000 0.936 14 T CA -0.155 61.971 62.100 0.042 0.000 1.060 14 T CB 0.428 69.319 68.868 0.038 0.000 0.904 14 T HN 0.521 nan 8.240 nan 0.000 0.500 15 L N 2.242 123.503 121.223 0.063 0.000 2.286 15 L HA 0.426 4.752 4.340 -0.024 0.000 0.203 15 L C 1.459 178.371 176.870 0.070 0.000 1.068 15 L CA 0.171 55.064 54.840 0.087 0.000 0.811 15 L CB -0.055 42.082 42.059 0.130 0.000 0.989 15 L HN 0.752 nan 8.230 nan 0.000 0.467 16 G N -0.888 107.946 108.800 0.056 0.000 2.682 16 G HA2 0.531 4.476 3.960 -0.024 0.000 0.303 16 G HA3 0.531 4.476 3.960 -0.024 0.000 0.303 16 G C -1.784 173.132 174.900 0.027 0.000 1.341 16 G CA -0.281 44.840 45.100 0.036 0.000 0.784 16 G HN -0.072 nan 8.290 nan 0.000 0.497 17 E N -1.207 119.001 120.200 0.012 0.000 2.307 17 E HA 0.519 4.854 4.350 -0.024 0.000 0.280 17 E C 0.054 176.656 176.600 0.004 0.000 0.900 17 E CA -0.565 55.841 56.400 0.009 0.000 0.790 17 E CB 2.001 31.701 29.700 -0.001 0.000 1.261 17 E HN 0.780 nan 8.360 nan 0.000 0.405 18 G N 0.933 109.747 108.800 0.023 0.000 2.537 18 G HA2 0.476 4.422 3.960 -0.024 0.000 0.297 18 G HA3 0.476 4.422 3.960 -0.024 0.000 0.297 18 G C 0.569 175.477 174.900 0.013 0.000 1.310 18 G CA -0.004 45.116 45.100 0.034 0.000 1.027 18 G HN 0.546 nan 8.290 nan 0.000 0.505 19 A N -1.588 121.230 122.820 -0.004 0.000 2.206 19 A HA 0.202 4.507 4.320 -0.024 0.000 0.211 19 A C 1.488 178.945 177.584 -0.212 0.000 1.158 19 A CA 0.811 52.776 52.037 -0.120 0.000 0.761 19 A CB -0.300 18.592 19.000 -0.180 0.000 0.801 19 A HN 0.612 nan 8.150 nan 0.000 0.473 20 Y N -1.932 118.344 120.300 -0.041 0.000 2.535 20 Y HA 0.374 4.913 4.550 -0.019 0.000 0.266 20 Y C 1.793 177.661 175.900 -0.054 0.000 1.088 20 Y CA 0.571 58.642 58.100 -0.048 0.000 1.285 20 Y CB 0.715 39.142 38.460 -0.055 0.000 1.166 20 Y HN 0.398 nan 8.280 nan 0.000 0.525 21 G N -0.817 108.040 108.800 0.095 0.000 2.927 21 G HA2 0.235 4.181 3.960 -0.024 0.000 0.111 21 G HA3 0.235 4.181 3.960 -0.024 0.000 0.111 21 G C -1.337 173.577 174.900 0.023 0.000 1.198 21 G CA -0.346 44.774 45.100 0.034 0.000 1.382 21 G HN -0.032 nan 8.290 nan 0.000 0.663 22 E N -1.017 119.194 120.200 0.018 0.000 2.433 22 E HA 0.576 4.911 4.350 -0.024 0.000 0.278 22 E C -1.818 174.804 176.600 0.037 0.000 0.976 22 E CA -0.689 55.727 56.400 0.027 0.000 0.793 22 E CB 2.569 32.286 29.700 0.028 0.000 1.311 22 E HN 0.356 nan 8.360 nan 0.000 0.460 23 V N 2.333 122.277 119.914 0.050 0.000 2.448 23 V HA 0.407 4.512 4.120 -0.024 0.000 0.295 23 V C -0.529 175.608 176.094 0.072 0.000 1.025 23 V CA -0.666 61.675 62.300 0.068 0.000 0.859 23 V CB 1.357 33.227 31.823 0.078 0.000 0.988 23 V HN 0.615 nan 8.190 nan 0.000 0.431 24 Q N 2.761 122.609 119.800 0.080 0.000 2.387 24 Q HA 0.651 4.976 4.340 -0.024 0.000 0.273 24 Q C -1.288 174.734 176.000 0.036 0.000 1.089 24 Q CA -1.088 54.753 55.803 0.064 0.000 0.824 24 Q CB 3.077 31.863 28.738 0.080 0.000 1.367 24 Q HN 0.591 nan 8.270 nan 0.000 0.443 25 L N 1.426 122.638 121.223 -0.019 0.000 2.276 25 L HA 0.640 4.966 4.340 -0.024 0.000 0.286 25 L C -1.195 175.646 176.870 -0.048 0.000 1.061 25 L CA 0.054 54.818 54.840 -0.127 0.000 0.807 25 L CB 0.886 42.797 42.059 -0.247 0.000 1.177 25 L HN 0.724 nan 8.230 nan 0.000 0.429 26 A N 5.110 127.921 122.820 -0.015 0.000 2.330 26 A HA 0.805 5.110 4.320 -0.024 0.000 0.327 26 A C -1.219 176.503 177.584 0.230 0.000 1.155 26 A CA -0.561 51.545 52.037 0.115 0.000 0.803 26 A CB 1.432 20.487 19.000 0.093 0.000 1.208 26 A HN 0.519 nan 8.150 nan 0.000 0.477 27 V N 3.249 123.309 119.914 0.243 0.000 2.540 27 V HA 0.281 4.386 4.120 -0.024 0.000 0.302 27 V C 0.119 176.207 176.094 -0.010 0.000 1.035 27 V CA -1.062 61.327 62.300 0.147 0.000 0.873 27 V CB 1.795 33.633 31.823 0.025 0.000 0.992 27 V HN 0.965 nan 8.190 nan 0.000 0.428 28 N N 3.590 122.072 118.700 -0.362 0.000 2.468 28 N HA 0.060 4.785 4.740 -0.024 0.000 0.265 28 N C 1.340 176.570 175.510 -0.466 0.000 1.199 28 N CA -0.027 52.462 53.050 -0.936 0.000 0.928 28 N CB 1.018 38.766 38.487 -1.232 0.000 1.059 28 N HN 0.764 nan 8.380 nan 0.000 0.467 29 R N 3.224 123.468 120.500 -0.427 0.000 2.117 29 R HA -0.125 4.200 4.340 -0.024 0.000 0.243 29 R C 0.954 177.136 176.300 -0.196 0.000 1.143 29 R CA 1.747 57.696 56.100 -0.250 0.000 0.968 29 R CB 0.068 30.231 30.300 -0.229 0.000 0.863 29 R HN 0.479 nan 8.270 nan 0.000 0.444 30 V N -0.258 119.524 119.914 -0.220 0.000 2.403 30 V HA -0.102 4.004 4.120 -0.024 0.000 0.239 30 V C 2.360 178.370 176.094 -0.141 0.000 1.041 30 V CA 1.833 64.051 62.300 -0.137 0.000 1.051 30 V CB 0.060 31.822 31.823 -0.103 0.000 0.704 30 V HN 0.659 nan 8.190 nan 0.000 0.472 31 T N -2.884 111.553 114.554 -0.196 0.000 3.067 31 T HA 0.010 4.346 4.350 -0.024 0.000 0.257 31 T C 0.919 175.546 174.700 -0.122 0.000 1.105 31 T CA 0.930 62.941 62.100 -0.148 0.000 1.104 31 T CB -0.109 68.663 68.868 -0.160 0.000 0.925 31 T HN 0.577 nan 8.240 nan 0.000 0.498 32 E N 0.419 120.526 120.200 -0.155 0.000 3.496 32 E HA -0.189 4.146 4.350 -0.024 0.000 0.300 32 E C 0.041 176.614 176.600 -0.046 0.000 0.877 32 E CA 0.710 57.052 56.400 -0.095 0.000 1.050 32 E CB -1.468 28.200 29.700 -0.052 0.000 1.532 32 E HN 0.867 nan 8.360 nan 0.000 0.447 33 E N 0.562 120.721 120.200 -0.069 0.000 2.413 33 E HA 0.316 4.651 4.350 -0.024 0.000 0.263 33 E C -0.376 176.323 176.600 0.165 0.000 1.015 33 E CA 0.531 56.958 56.400 0.045 0.000 0.916 33 E CB 0.632 30.358 29.700 0.044 0.000 0.947 33 E HN 0.245 nan 8.360 nan 0.000 0.440 34 A N 3.565 126.512 122.820 0.211 0.000 2.337 34 A HA 0.584 4.889 4.320 -0.024 0.000 0.329 34 A C -0.741 177.002 177.584 0.264 0.000 1.146 34 A CA -0.520 51.641 52.037 0.207 0.000 0.800 34 A CB 1.333 20.392 19.000 0.099 0.000 1.220 34 A HN 0.554 nan 8.150 nan 0.000 0.472 35 V N -1.070 118.950 119.914 0.178 0.000 2.888 35 V HA 0.893 4.998 4.120 -0.024 0.000 0.309 35 V C -0.048 176.103 176.094 0.095 0.000 1.114 35 V CA -0.471 61.939 62.300 0.184 0.000 0.940 35 V CB 1.130 32.966 31.823 0.021 0.000 1.021 35 V HN 1.802 nan 8.190 nan 0.000 0.426 36 A N 3.283 126.219 122.820 0.192 0.000 2.331 36 A HA 0.790 5.096 4.320 -0.024 0.000 0.283 36 A C -0.252 177.428 177.584 0.160 0.000 1.142 36 A CA -0.500 51.632 52.037 0.158 0.000 0.812 36 A CB 0.976 20.120 19.000 0.239 0.000 1.074 36 A HN 1.536 nan 8.150 nan 0.000 0.497 37 V N 3.515 123.517 119.914 0.146 0.000 2.378 37 V HA 0.297 4.402 4.120 -0.024 0.000 0.288 37 V C 0.244 176.415 176.094 0.129 0.000 1.016 37 V CA -0.628 61.788 62.300 0.194 0.000 0.840 37 V CB 1.223 33.201 31.823 0.259 0.000 0.994 37 V HN 0.922 nan 8.190 nan 0.000 0.431 38 K N 5.301 125.744 120.400 0.072 0.000 2.248 38 K HA 0.597 4.902 4.320 -0.024 0.000 0.281 38 K C -0.995 175.577 176.600 -0.048 0.000 1.054 38 K CA -0.450 55.851 56.287 0.023 0.000 0.903 38 K CB 0.702 33.210 32.500 0.013 0.000 1.077 38 K HN 0.631 nan 8.250 nan 0.000 0.474 39 I N 5.697 126.227 120.570 -0.066 0.000 2.355 39 I HA 0.164 4.320 4.170 -0.024 0.000 0.288 39 I C -0.544 175.478 176.117 -0.158 0.000 0.999 39 I CA -1.005 60.168 61.300 -0.210 0.000 1.163 39 I CB 1.632 39.534 38.000 -0.162 0.000 1.316 39 I HN 0.297 nan 8.210 nan 0.000 0.454 40 V N 2.159 121.943 119.914 -0.217 0.000 2.378 40 V HA 0.473 4.579 4.120 -0.024 0.000 0.288 40 V C -0.411 175.628 176.094 -0.091 0.000 1.016 40 V CA -0.552 61.688 62.300 -0.099 0.000 0.840 40 V CB 1.655 33.359 31.823 -0.198 0.000 0.994 40 V HN 0.658 nan 8.190 nan 0.000 0.431 41 D N 5.467 125.870 120.400 0.006 0.000 2.344 41 D HA 0.620 5.245 4.640 -0.024 0.000 0.253 41 D C -0.071 176.263 176.300 0.057 0.000 1.255 41 D CA 0.928 54.930 54.000 0.003 0.000 0.894 41 D CB 1.096 41.902 40.800 0.011 0.000 1.067 41 D HN 1.312 nan 8.370 nan 0.000 0.492 52 I N 3.435 123.870 120.570 -0.225 0.000 2.286 52 I HA -0.132 4.024 4.170 -0.024 0.000 0.248 52 I C 2.225 178.215 176.117 -0.211 0.000 1.115 52 I CA 1.619 62.758 61.300 -0.269 0.000 1.392 52 I CB -0.498 37.309 38.000 -0.321 0.000 1.065 52 I HN 0.192 nan 8.210 nan 0.000 0.418 53 K N 0.583 120.884 120.400 -0.165 0.000 2.032 53 K HA -0.276 4.030 4.320 -0.024 0.000 0.209 53 K C 2.281 178.779 176.600 -0.170 0.000 1.048 53 K CA 1.876 58.068 56.287 -0.158 0.000 0.927 53 K CB -0.186 32.251 32.500 -0.107 0.000 0.712 53 K HN 0.249 nan 8.250 nan 0.000 0.441 54 K N 1.002 121.319 120.400 -0.138 0.000 2.057 54 K HA -0.205 4.101 4.320 -0.024 0.000 0.207 54 K C 2.087 178.595 176.600 -0.153 0.000 1.049 54 K CA 1.810 58.022 56.287 -0.126 0.000 0.931 54 K CB -0.089 32.358 32.500 -0.089 0.000 0.714 54 K HN 0.257 nan 8.250 nan 0.000 0.440 55 E N 0.532 120.635 120.200 -0.162 0.000 2.118 55 E HA -0.212 4.123 4.350 -0.024 0.000 0.195 55 E C 1.891 178.312 176.600 -0.298 0.000 0.992 55 E CA 1.495 57.794 56.400 -0.170 0.000 0.804 55 E CB -0.081 29.527 29.700 -0.154 0.000 0.741 55 E HN 0.394 nan 8.360 nan 0.000 0.458 56 I N 0.434 120.789 120.570 -0.359 0.000 2.252 56 I HA -0.294 3.862 4.170 -0.024 0.000 0.245 56 I C 2.809 178.614 176.117 -0.519 0.000 1.102 56 I CA 0.709 61.672 61.300 -0.561 0.000 1.385 56 I CB -0.398 37.276 38.000 -0.543 0.000 1.064 56 I HN 0.396 nan 8.210 nan 0.000 0.414 57 C N 1.401 120.509 119.300 -0.320 0.000 2.413 57 C HA -0.193 4.253 4.460 -0.024 0.000 0.276 57 C C 2.757 177.614 174.990 -0.223 0.000 1.236 57 C CA 1.075 59.959 59.018 -0.222 0.000 1.735 57 C CB -0.859 26.792 27.740 -0.149 0.000 2.031 57 C HN 0.412 nan 8.230 nan 0.000 0.474 58 I N 0.951 121.386 120.570 -0.224 0.000 2.252 58 I HA -0.166 3.990 4.170 -0.024 0.000 0.245 58 I C 2.440 178.362 176.117 -0.326 0.000 1.102 58 I CA 1.486 62.663 61.300 -0.204 0.000 1.385 58 I CB -0.699 37.228 38.000 -0.123 0.000 1.064 58 I HN 0.470 nan 8.210 nan 0.000 0.414 59 N N 1.176 119.588 118.700 -0.480 0.000 2.149 59 N HA -0.201 4.524 4.740 -0.024 0.000 0.188 59 N C 1.661 176.914 175.510 -0.427 0.000 1.019 59 N CA 1.324 54.008 53.050 -0.610 0.000 0.857 59 N CB -0.088 37.803 38.487 -0.992 0.000 0.997 59 N HN 0.404 nan 8.380 nan 0.000 0.426 60 K N 0.217 120.385 120.400 -0.386 0.000 2.362 60 K HA 0.018 4.324 4.320 -0.024 0.000 0.200 60 K C 1.763 178.358 176.600 -0.008 0.000 1.046 60 K CA 0.704 56.950 56.287 -0.068 0.000 0.952 60 K CB 0.031 32.518 32.500 -0.021 0.000 0.753 60 K HN 0.238 nan 8.250 nan 0.000 0.466 61 M N 0.579 120.139 119.600 -0.067 0.000 2.514 61 M HA 0.054 4.520 4.480 -0.024 0.000 0.258 61 M C 0.061 176.389 176.300 0.047 0.000 1.119 61 M CA 0.460 55.754 55.300 -0.010 0.000 1.111 61 M CB 0.176 32.753 32.600 -0.039 0.000 1.390 61 M HN -0.024 nan 8.290 nan 0.000 0.475 62 L N 1.420 122.648 121.223 0.009 0.000 2.290 62 L HA 0.284 4.610 4.340 -0.024 0.000 0.284 62 L C -0.088 176.843 176.870 0.102 0.000 1.078 62 L CA -0.373 54.521 54.840 0.089 0.000 0.815 62 L CB 0.088 42.087 42.059 -0.100 0.000 1.162 62 L HN 0.091 nan 8.230 nan 0.000 0.435 63 N N 2.582 121.358 118.700 0.128 0.000 2.732 63 N HA 0.256 4.981 4.740 -0.024 0.000 0.247 63 N C -1.405 173.952 175.510 -0.254 0.000 1.305 63 N CA -0.357 52.690 53.050 -0.004 0.000 0.762 63 N CB 0.533 39.062 38.487 0.071 0.000 1.361 63 N HN 0.642 nan 8.380 nan 0.000 0.545 64 H N 1.389 120.199 119.070 -0.432 0.000 3.046 64 H HA 0.158 4.698 4.556 -0.025 0.000 0.363 64 H C 0.322 175.507 175.328 -0.240 0.000 1.203 64 H CA -0.363 55.357 56.048 -0.546 0.000 1.169 64 H CB 1.796 30.884 29.762 -1.123 0.000 1.851 64 H HN 0.485 nan 8.280 nan 0.000 0.546 65 E N 2.518 122.348 120.200 -0.617 0.000 2.333 65 E HA -0.155 4.181 4.350 -0.024 0.000 0.198 65 E C -0.264 176.301 176.600 -0.059 0.000 1.007 65 E CA 1.202 57.428 56.400 -0.289 0.000 0.845 65 E CB -0.075 29.443 29.700 -0.304 0.000 0.766 65 E HN 0.491 nan 8.360 nan 0.000 0.507 66 N N 0.191 119.002 118.700 0.185 0.000 2.328 66 N HA 0.182 4.907 4.740 -0.024 0.000 0.247 66 N C -1.300 174.334 175.510 0.206 0.000 1.165 66 N CA -0.155 53.029 53.050 0.224 0.000 0.873 66 N CB 1.533 40.177 38.487 0.262 0.000 1.125 66 N HN -0.111 nan 8.380 nan 0.000 0.513 67 V N 0.863 120.884 119.914 0.178 0.000 2.686 67 V HA 0.262 4.367 4.120 -0.024 0.000 0.306 67 V C 0.141 176.314 176.094 0.132 0.000 1.065 67 V CA -1.035 61.383 62.300 0.197 0.000 0.894 67 V CB 2.247 34.192 31.823 0.203 0.000 1.004 67 V HN -0.177 nan 8.190 nan 0.000 0.424 68 V N 4.443 124.460 119.914 0.173 0.000 2.509 68 V HA -0.000 4.105 4.120 -0.024 0.000 0.297 68 V C 0.679 176.793 176.094 0.034 0.000 1.014 68 V CA 0.319 62.680 62.300 0.103 0.000 1.127 68 V CB 0.379 32.291 31.823 0.148 0.000 0.925 68 V HN 0.878 nan 8.190 nan 0.000 0.480 69 K N 4.577 124.944 120.400 -0.055 0.000 2.295 69 K HA 0.255 4.560 4.320 -0.024 0.000 0.270 69 K C -0.681 175.770 176.600 -0.249 0.000 1.011 69 K CA -0.456 55.755 56.287 -0.126 0.000 0.953 69 K CB 0.527 32.946 32.500 -0.135 0.000 0.956 69 K HN 0.495 nan 8.250 nan 0.000 0.477 70 F N 4.653 124.436 119.950 -0.278 0.000 2.427 70 F HA 0.270 4.807 4.527 0.015 0.000 0.346 70 F C -0.540 175.195 175.800 -0.108 0.000 1.120 70 F CA -0.545 57.324 58.000 -0.218 0.000 1.033 70 F CB 0.695 39.635 39.000 -0.101 0.000 1.126 70 F HN 0.595 nan 8.300 nan 0.000 0.462 71 Y N 3.675 123.685 120.300 -0.483 0.000 2.503 71 Y HA 0.552 5.079 4.550 -0.039 0.000 0.277 71 Y C 1.296 176.896 175.900 -0.501 0.000 1.102 71 Y CA -0.154 57.740 58.100 -0.344 0.000 1.261 71 Y CB -0.094 38.265 38.460 -0.168 0.000 1.096 71 Y HN 0.698 nan 8.280 nan 0.000 0.546 72 G N -0.987 107.282 108.800 -0.885 0.000 2.327 72 G HA2 0.362 4.307 3.960 -0.024 0.000 0.291 72 G HA3 0.362 4.307 3.960 -0.024 0.000 0.291 72 G C -1.802 172.965 174.900 -0.222 0.000 1.290 72 G CA -0.617 44.219 45.100 -0.441 0.000 0.857 72 G HN 0.290 nan 8.290 nan 0.000 0.520 73 H N -0.937 118.115 119.070 -0.029 0.000 3.008 73 H HA 0.886 5.465 4.556 0.038 0.000 0.354 73 H C -0.949 174.366 175.328 -0.022 0.000 1.252 73 H CA -0.972 54.976 56.048 -0.167 0.000 1.117 73 H CB 2.221 32.031 29.762 0.081 0.000 1.857 73 H HN 0.914 nan 8.280 nan 0.000 0.547 74 R N 1.164 121.645 120.500 -0.031 0.000 2.561 74 R HA 0.394 4.720 4.340 -0.024 0.000 0.266 74 R C -1.668 174.751 176.300 0.198 0.000 1.091 74 R CA -0.742 55.407 56.100 0.082 0.000 0.927 74 R CB 2.342 32.744 30.300 0.170 0.000 1.240 74 R HN 0.876 nan 8.270 nan 0.000 0.449 75 R N 3.084 123.685 120.500 0.167 0.000 2.360 75 R HA 0.266 4.591 4.340 -0.024 0.000 0.318 75 R C -1.056 175.340 176.300 0.160 0.000 0.950 75 R CA -0.422 55.781 56.100 0.172 0.000 0.837 75 R CB 1.333 31.702 30.300 0.114 0.000 1.165 75 R HN 0.672 nan 8.270 nan 0.000 0.458 76 E N 4.089 124.422 120.200 0.222 0.000 3.170 76 E HA 0.256 4.592 4.350 -0.024 0.000 0.212 76 E C 0.168 176.850 176.600 0.137 0.000 1.143 76 E CA -0.124 56.376 56.400 0.167 0.000 1.139 76 E CB 1.408 31.216 29.700 0.181 0.000 1.346 76 E HN 1.047 nan 8.360 nan 0.000 0.432 77 G N 2.646 111.501 108.800 0.092 0.000 2.964 77 G HA2 -0.283 3.662 3.960 -0.024 0.000 0.229 77 G HA3 -0.283 3.662 3.960 -0.024 0.000 0.229 77 G C 0.234 175.163 174.900 0.048 0.000 1.395 77 G CA -0.205 44.934 45.100 0.065 0.000 1.060 77 G HN 0.438 nan 8.290 nan 0.000 0.568 78 N N 0.562 119.284 118.700 0.037 0.000 2.203 78 N HA 0.362 5.088 4.740 -0.024 0.000 0.207 78 N C -0.184 175.321 175.510 -0.009 0.000 1.130 78 N CA -0.187 52.873 53.050 0.016 0.000 0.861 78 N CB 0.757 39.253 38.487 0.015 0.000 1.005 78 N HN 0.297 nan 8.380 nan 0.000 0.507 79 I N 1.455 122.018 120.570 -0.013 0.000 2.339 79 I HA 0.247 4.402 4.170 -0.024 0.000 0.290 79 I C -0.148 175.861 176.117 -0.180 0.000 0.994 79 I CA -0.402 60.823 61.300 -0.125 0.000 1.191 79 I CB 1.280 39.191 38.000 -0.149 0.000 1.343 79 I HN 0.039 nan 8.210 nan 0.000 0.458 80 Q N 5.367 125.012 119.800 -0.257 0.000 2.241 80 Q HA 0.407 4.732 4.340 -0.024 0.000 0.254 80 Q C -1.510 174.254 176.000 -0.394 0.000 0.917 80 Q CA -0.511 55.175 55.803 -0.195 0.000 0.919 80 Q CB 2.057 30.709 28.738 -0.144 0.000 1.237 80 Q HN 0.373 nan 8.270 nan 0.000 0.434 81 Y N 2.181 122.396 120.300 -0.141 0.000 2.341 81 Y HA 0.400 4.940 4.550 -0.018 0.000 0.338 81 Y C -0.430 175.142 175.900 -0.547 0.000 0.965 81 Y CA -0.767 57.158 58.100 -0.292 0.000 1.108 81 Y CB 1.363 39.658 38.460 -0.276 0.000 1.180 81 Y HN 0.371 nan 8.280 nan 0.000 0.458 82 L N 4.490 125.517 121.223 -0.326 0.000 2.313 82 L HA 0.497 4.822 4.340 -0.024 0.000 0.283 82 L C -1.133 175.538 176.870 -0.332 0.000 1.013 82 L CA -0.505 54.169 54.840 -0.277 0.000 0.816 82 L CB 0.665 42.736 42.059 0.019 0.000 1.236 82 L HN 0.454 nan 8.230 nan 0.000 0.419 83 F N 4.921 124.859 119.950 -0.019 0.000 2.385 83 F HA 0.609 5.087 4.527 -0.081 0.000 0.360 83 F C -0.072 175.650 175.800 -0.129 0.000 1.122 83 F CA -0.647 57.295 58.000 -0.096 0.000 1.090 83 F CB 0.659 39.550 39.000 -0.182 0.000 1.150 83 F HN 0.164 nan 8.300 nan 0.000 0.472 84 L N 1.652 122.941 121.223 0.109 0.000 2.333 84 L HA 0.401 4.727 4.340 -0.024 0.000 0.263 84 L C -0.081 176.741 176.870 -0.080 0.000 1.014 84 L CA -1.162 53.627 54.840 -0.085 0.000 0.820 84 L CB 1.979 44.073 42.059 0.058 0.000 1.352 84 L HN 0.507 nan 8.230 nan 0.000 0.421 85 E N 1.110 121.137 120.200 -0.288 0.000 2.480 85 E HA -0.087 4.248 4.350 -0.024 0.000 0.258 85 E C -1.370 175.344 176.600 0.190 0.000 0.984 85 E CA -0.204 56.198 56.400 0.003 0.000 0.930 85 E CB 0.491 30.160 29.700 -0.051 0.000 0.936 85 E HN 0.392 nan 8.360 nan 0.000 0.466 86 Y N 4.961 125.352 120.300 0.152 0.000 2.402 86 Y HA 0.177 4.713 4.550 -0.025 0.000 0.333 86 Y C -0.792 175.166 175.900 0.097 0.000 1.076 86 Y CA -1.219 56.953 58.100 0.121 0.000 1.299 86 Y CB 0.588 39.130 38.460 0.138 0.000 1.197 86 Y HN 0.485 nan 8.280 nan 0.000 0.517 87 C N 6.540 125.629 119.300 -0.353 0.000 2.242 87 C HA 0.170 4.615 4.460 -0.024 0.000 0.317 87 C C 1.513 176.123 174.990 -0.634 0.000 1.087 87 C CA -0.052 58.738 59.018 -0.381 0.000 1.535 87 C CB -1.190 26.475 27.740 -0.124 0.000 1.893 87 C HN 0.989 nan 8.230 nan 0.000 0.426 88 S N 1.329 116.503 115.700 -0.877 0.000 2.469 88 S HA -0.085 4.370 4.470 -0.024 0.000 0.238 88 S C 1.706 176.191 174.600 -0.191 0.000 0.998 88 S CA 1.419 59.247 58.200 -0.620 0.000 0.957 88 S CB -0.180 62.805 63.200 -0.359 0.000 0.764 88 S HN 0.871 nan 8.310 nan 0.000 0.514 89 G N 0.650 109.362 108.800 -0.147 0.000 2.813 89 G HA2 0.447 4.393 3.960 -0.024 0.000 0.209 89 G HA3 0.447 4.393 3.960 -0.024 0.000 0.209 89 G C 0.957 175.836 174.900 -0.035 0.000 1.150 89 G CA 0.129 45.197 45.100 -0.053 0.000 0.785 89 G HN 1.162 nan 8.290 nan 0.000 0.535 90 G N 0.070 108.841 108.800 -0.048 0.000 2.598 90 G HA2 -0.236 3.710 3.960 -0.024 0.000 0.244 90 G HA3 -0.236 3.710 3.960 -0.024 0.000 0.244 90 G C -0.270 174.618 174.900 -0.020 0.000 1.302 90 G CA -0.197 44.899 45.100 -0.007 0.000 0.903 90 G HN 0.484 nan 8.290 nan 0.000 0.575 91 E N -0.116 120.086 120.200 0.004 0.000 2.331 91 E HA 0.353 4.688 4.350 -0.024 0.000 0.272 91 E C 1.430 178.016 176.600 -0.023 0.000 1.036 91 E CA -0.351 56.049 56.400 0.000 0.000 0.864 91 E CB 1.510 31.239 29.700 0.049 0.000 1.035 91 E HN 0.535 nan 8.360 nan 0.000 0.408 92 L N 4.168 125.335 121.223 -0.093 0.000 2.127 92 L HA -0.176 4.149 4.340 -0.024 0.000 0.211 92 L C 1.731 178.560 176.870 -0.069 0.000 1.089 92 L CA 1.561 56.286 54.840 -0.192 0.000 0.757 92 L CB -0.454 41.432 42.059 -0.287 0.000 0.899 92 L HN 0.689 nan 8.230 nan 0.000 0.434 93 F N 0.631 120.514 119.950 -0.113 0.000 2.120 93 F HA -0.294 4.219 4.527 -0.024 0.000 0.300 93 F C 1.999 177.768 175.800 -0.051 0.000 1.095 93 F CA 2.160 60.119 58.000 -0.069 0.000 1.249 93 F CB -0.293 38.675 39.000 -0.053 0.000 0.995 93 F HN 0.241 nan 8.300 nan 0.000 0.480 94 D N -0.285 120.207 120.400 0.153 0.000 2.363 94 D HA -0.042 4.583 4.640 -0.024 0.000 0.226 94 D C 1.763 178.051 176.300 -0.020 0.000 1.020 94 D CA 0.392 54.440 54.000 0.080 0.000 0.892 94 D CB -0.135 40.739 40.800 0.124 0.000 0.900 94 D HN 0.324 nan 8.370 nan 0.000 0.531 95 R N 0.106 120.572 120.500 -0.057 0.000 2.334 95 R HA 0.240 4.566 4.340 -0.024 0.000 0.216 95 R C 0.630 176.891 176.300 -0.064 0.000 0.905 95 R CA -0.141 55.939 56.100 -0.034 0.000 1.064 95 R CB 0.571 30.867 30.300 -0.008 0.000 1.046 95 R HN 0.210 nan 8.270 nan 0.000 0.508 96 I N 2.064 122.536 120.570 -0.164 0.000 2.297 96 I HA 0.117 4.272 4.170 -0.024 0.000 0.291 96 I C 0.475 176.469 176.117 -0.205 0.000 1.033 96 I CA -0.415 60.766 61.300 -0.197 0.000 1.253 96 I CB 1.076 38.895 38.000 -0.301 0.000 1.396 96 I HN -0.091 nan 8.210 nan 0.000 0.476 97 E N 8.998 129.119 120.200 -0.132 0.000 2.223 97 E HA 0.246 4.581 4.350 -0.024 0.000 0.282 97 E C -2.301 174.221 176.600 -0.130 0.000 1.046 97 E CA -1.863 54.470 56.400 -0.111 0.000 0.857 97 E CB 0.874 30.532 29.700 -0.070 0.000 1.055 97 E HN 0.245 nan 8.360 nan 0.000 0.409 98 P HA -0.044 nan 4.420 nan 0.000 0.262 98 P C -0.486 176.751 177.300 -0.104 0.000 1.182 98 P CA 0.748 63.774 63.100 -0.123 0.000 0.761 98 P CB 0.379 32.026 31.700 -0.088 0.000 0.795 99 D N 1.619 121.946 120.400 -0.121 0.000 2.978 99 D HA -0.180 4.446 4.640 -0.024 0.000 0.205 99 D C 0.629 176.864 176.300 -0.108 0.000 1.093 99 D CA 1.151 55.082 54.000 -0.115 0.000 1.006 99 D CB -0.802 39.946 40.800 -0.088 0.000 1.116 99 D HN 0.253 nan 8.370 nan 0.000 0.419 100 I N -2.456 118.051 120.570 -0.106 0.000 3.739 100 I HA 0.375 4.530 4.170 -0.024 0.000 0.272 100 I C 2.098 178.156 176.117 -0.099 0.000 1.167 100 I CA 1.415 62.661 61.300 -0.090 0.000 1.386 100 I CB -0.230 37.730 38.000 -0.067 0.000 1.490 100 I HN 0.321 nan 8.210 nan 0.000 0.452 101 G N 2.865 111.601 108.800 -0.107 0.000 2.754 101 G HA2 -0.193 3.753 3.960 -0.024 0.000 0.241 101 G HA3 -0.193 3.753 3.960 -0.024 0.000 0.241 101 G C -0.123 174.742 174.900 -0.058 0.000 1.281 101 G CA 0.212 45.252 45.100 -0.100 0.000 0.971 101 G HN 0.406 nan 8.290 nan 0.000 0.569 102 M N -1.952 117.631 119.600 -0.028 0.000 2.833 102 M HA 0.668 5.134 4.480 -0.024 0.000 0.270 102 M C -3.292 173.013 176.300 0.008 0.000 1.209 102 M CA -1.690 53.614 55.300 0.006 0.000 0.826 102 M CB 1.437 34.073 32.600 0.060 0.000 1.657 102 M HN 0.352 nan 8.290 nan 0.000 0.492 103 P HA 0.103 nan 4.420 nan 0.000 0.265 103 P C -0.033 177.280 177.300 0.022 0.000 1.193 103 P CA 0.238 63.341 63.100 0.006 0.000 0.765 103 P CB 0.612 32.308 31.700 -0.006 0.000 0.823 104 E N 4.602 124.827 120.200 0.042 0.000 2.114 104 E HA -0.218 4.117 4.350 -0.024 0.000 0.199 104 E C -0.813 175.847 176.600 0.100 0.000 1.008 104 E CA 1.799 58.265 56.400 0.110 0.000 0.810 104 E CB -1.033 28.757 29.700 0.150 0.000 0.739 104 E HN 0.425 nan 8.360 nan 0.000 0.456 105 P HA -0.099 nan 4.420 nan 0.000 0.218 105 P C 0.231 177.444 177.300 -0.145 0.000 1.149 105 P CA 1.590 64.649 63.100 -0.069 0.000 0.817 105 P CB 0.032 31.691 31.700 -0.070 0.000 0.785 106 D N -0.514 119.804 120.400 -0.138 0.000 2.117 106 D HA -0.112 4.514 4.640 -0.024 0.000 0.198 106 D C 2.080 178.218 176.300 -0.271 0.000 0.982 106 D CA 1.470 55.296 54.000 -0.289 0.000 0.828 106 D CB -0.795 39.908 40.800 -0.161 0.000 0.967 106 D HN 0.032 nan 8.370 nan 0.000 0.464 107 A N 0.460 123.288 122.820 0.013 0.000 1.898 107 A HA -0.240 4.066 4.320 -0.024 0.000 0.216 107 A C 2.093 179.786 177.584 0.182 0.000 1.181 107 A CA 1.467 53.618 52.037 0.189 0.000 0.620 107 A CB -0.630 18.481 19.000 0.184 0.000 0.819 107 A HN 0.209 nan 8.150 nan 0.000 0.442 108 Q N -0.509 119.312 119.800 0.035 0.000 2.079 108 Q HA -0.208 4.118 4.340 -0.024 0.000 0.200 108 Q C 2.362 178.023 176.000 -0.566 0.000 0.974 108 Q CA 1.663 57.257 55.803 -0.347 0.000 0.840 108 Q CB -0.153 28.153 28.738 -0.720 0.000 0.898 108 Q HN 0.700 nan 8.270 nan 0.000 0.430 109 R N -0.661 119.597 120.500 -0.404 0.000 2.073 109 R HA -0.143 4.183 4.340 -0.024 0.000 0.234 109 R C 2.032 178.269 176.300 -0.105 0.000 1.134 109 R CA 1.537 57.453 56.100 -0.306 0.000 0.952 109 R CB -0.266 29.834 30.300 -0.335 0.000 0.850 109 R HN 0.206 nan 8.270 nan 0.000 0.433 110 F N 0.044 119.993 119.950 -0.001 0.000 2.134 110 F HA -0.145 4.368 4.527 -0.024 0.000 0.299 110 F C 2.093 177.950 175.800 0.096 0.000 1.097 110 F CA 0.944 58.974 58.000 0.050 0.000 1.264 110 F CB -0.966 38.071 39.000 0.062 0.000 1.001 110 F HN 0.031 nan 8.300 nan 0.000 0.479 111 F N 0.319 120.361 119.950 0.153 0.000 2.134 111 F HA -0.198 4.315 4.527 -0.023 0.000 0.299 111 F C 2.628 178.540 175.800 0.187 0.000 1.097 111 F CA 1.798 59.891 58.000 0.155 0.000 1.264 111 F CB -0.805 38.311 39.000 0.194 0.000 1.001 111 F HN 0.074 nan 8.300 nan 0.000 0.479 112 H N -0.902 118.200 119.070 0.053 0.000 2.352 112 H HA -0.189 4.352 4.556 -0.025 0.000 0.299 112 H C 2.196 177.524 175.328 -0.001 0.000 1.097 112 H CA 1.477 57.485 56.048 -0.065 0.000 1.311 112 H CB -0.123 29.537 29.762 -0.170 0.000 1.377 112 H HN 0.397 nan 8.280 nan 0.000 0.504 113 Q N 0.092 119.994 119.800 0.170 0.000 2.119 113 Q HA -0.119 4.206 4.340 -0.024 0.000 0.201 113 Q C 2.300 178.347 176.000 0.078 0.000 0.972 113 Q CA 0.845 56.730 55.803 0.136 0.000 0.847 113 Q CB 0.001 28.838 28.738 0.164 0.000 0.903 113 Q HN 0.296 nan 8.270 nan 0.000 0.433 114 L N 0.210 121.447 121.223 0.022 0.000 2.046 114 L HA -0.173 4.152 4.340 -0.024 0.000 0.208 114 L C 2.042 178.834 176.870 -0.130 0.000 1.077 114 L CA 1.730 56.531 54.840 -0.065 0.000 0.747 114 L CB -0.376 41.621 42.059 -0.104 0.000 0.896 114 L HN 0.221 nan 8.230 nan 0.000 0.432 115 M N -0.485 118.999 119.600 -0.194 0.000 2.117 115 M HA -0.135 4.330 4.480 -0.024 0.000 0.262 115 M C 2.425 178.698 176.300 -0.046 0.000 1.065 115 M CA 1.776 56.987 55.300 -0.149 0.000 1.114 115 M CB -1.701 30.859 32.600 -0.067 0.000 1.361 115 M HN 0.457 nan 8.290 nan 0.000 0.408 116 A N 0.127 122.964 122.820 0.029 0.000 1.908 116 A HA -0.044 4.261 4.320 -0.024 0.000 0.218 116 A C 2.434 179.982 177.584 -0.059 0.000 1.181 116 A CA 2.068 54.144 52.037 0.064 0.000 0.627 116 A CB -1.426 17.680 19.000 0.177 0.000 0.818 116 A HN 0.519 nan 8.150 nan 0.000 0.445 117 G N -0.784 107.991 108.800 -0.042 0.000 2.402 117 G HA2 -0.052 3.893 3.960 -0.024 0.000 0.216 117 G HA3 -0.052 3.893 3.960 -0.024 0.000 0.216 117 G C 1.484 176.333 174.900 -0.084 0.000 1.162 117 G CA 1.162 46.200 45.100 -0.104 0.000 0.777 117 G HN 0.320 nan 8.290 nan 0.000 0.539 118 V N 0.579 120.416 119.914 -0.129 0.000 2.358 118 V HA -0.152 3.953 4.120 -0.024 0.000 0.246 118 V C 3.006 178.910 176.094 -0.316 0.000 1.047 118 V CA 1.309 63.450 62.300 -0.265 0.000 1.035 118 V CB -0.351 31.285 31.823 -0.312 0.000 0.658 118 V HN 0.231 nan 8.190 nan 0.000 0.452 119 V N -0.586 119.235 119.914 -0.156 0.000 2.332 119 V HA -0.323 3.783 4.120 -0.024 0.000 0.248 119 V C 2.236 178.316 176.094 -0.022 0.000 1.055 119 V CA 2.618 64.886 62.300 -0.053 0.000 1.038 119 V CB -0.798 31.026 31.823 0.002 0.000 0.651 119 V HN 0.695 nan 8.190 nan 0.000 0.450 120 Y N 0.449 120.633 120.300 -0.193 0.000 2.145 120 Y HA -0.227 4.308 4.550 -0.026 0.000 0.286 120 Y C 2.195 178.068 175.900 -0.044 0.000 1.145 120 Y CA 1.736 59.723 58.100 -0.189 0.000 1.148 120 Y CB -0.339 37.793 38.460 -0.547 0.000 0.981 120 Y HN 0.148 nan 8.280 nan 0.000 0.507 121 L N -0.664 120.488 121.223 -0.120 0.000 1.994 121 L HA -0.292 4.033 4.340 -0.024 0.000 0.208 121 L C 2.506 179.443 176.870 0.111 0.000 1.071 121 L CA 2.002 56.818 54.840 -0.041 0.000 0.745 121 L CB -0.948 41.222 42.059 0.186 0.000 0.892 121 L HN 0.365 nan 8.230 nan 0.000 0.431 122 H N -0.917 118.219 119.070 0.109 0.000 2.422 122 H HA -0.130 4.412 4.556 -0.025 0.000 0.298 122 H C 2.258 177.655 175.328 0.114 0.000 1.098 122 H CA 0.496 56.707 56.048 0.272 0.000 1.315 122 H CB -0.112 29.789 29.762 0.232 0.000 1.382 122 H HN 0.438 nan 8.280 nan 0.000 0.523 123 G N 1.372 110.222 108.800 0.083 0.000 2.448 123 G HA2 -0.187 3.759 3.960 -0.024 0.000 0.219 123 G HA3 -0.187 3.759 3.960 -0.024 0.000 0.219 123 G C 1.524 176.351 174.900 -0.122 0.000 1.127 123 G CA 0.940 46.026 45.100 -0.024 0.000 0.766 123 G HN 0.563 nan 8.290 nan 0.000 0.552 124 I N -2.956 117.486 120.570 -0.214 0.000 3.861 124 I HA 0.514 4.669 4.170 -0.024 0.000 0.329 124 I C 1.348 177.349 176.117 -0.193 0.000 1.321 124 I CA 0.256 61.422 61.300 -0.222 0.000 1.126 124 I CB 0.071 37.889 38.000 -0.303 0.000 1.018 124 I HN 0.133 nan 8.210 nan 0.000 0.407 125 G N 2.075 110.734 108.800 -0.236 0.000 2.147 125 G HA2 -0.182 3.764 3.960 -0.024 0.000 0.244 125 G HA3 -0.182 3.764 3.960 -0.024 0.000 0.244 125 G C -0.081 174.613 174.900 -0.343 0.000 1.005 125 G CA 0.009 44.761 45.100 -0.581 0.000 0.713 125 G HN 0.370 nan 8.290 nan 0.000 0.515 126 I N 0.823 121.452 120.570 0.099 0.000 2.377 126 I HA 0.565 4.721 4.170 -0.024 0.000 0.293 126 I C 0.477 176.952 176.117 0.596 0.000 0.987 126 I CA -0.348 61.130 61.300 0.296 0.000 1.185 126 I CB 1.542 39.656 38.000 0.189 0.000 1.341 126 I HN 0.108 nan 8.210 nan 0.000 0.455 127 T N 4.445 119.315 114.554 0.527 0.000 2.823 127 T HA 0.251 4.586 4.350 -0.024 0.000 0.279 127 T C 0.990 175.872 174.700 0.304 0.000 0.998 127 T CA -0.290 62.046 62.100 0.393 0.000 0.994 127 T CB 0.799 69.759 68.868 0.153 0.000 0.960 127 T HN 0.601 nan 8.240 nan 0.000 0.448 128 H N 4.714 123.895 119.070 0.185 0.000 2.333 128 H HA 0.078 4.619 4.556 -0.025 0.000 0.302 128 H C 1.212 176.546 175.328 0.009 0.000 1.075 128 H CA 1.920 57.993 56.048 0.041 0.000 1.348 128 H CB 0.208 29.916 29.762 -0.089 0.000 1.393 128 H HN 0.827 nan 8.280 nan 0.000 0.509 129 R N -0.564 120.056 120.500 0.200 0.000 3.922 129 R HA -0.181 4.144 4.340 -0.024 0.000 0.447 129 R C -0.487 175.898 176.300 0.141 0.000 1.035 129 R CA 1.209 57.389 56.100 0.133 0.000 1.289 129 R CB -1.733 28.607 30.300 0.067 0.000 1.906 129 R HN 0.354 nan 8.270 nan 0.000 0.540 130 D N 0.312 120.895 120.400 0.305 0.000 3.078 130 D HA 0.283 4.908 4.640 -0.024 0.000 0.363 130 D C -0.397 175.975 176.300 0.121 0.000 1.391 130 D CA -0.269 53.840 54.000 0.182 0.000 0.754 130 D CB 0.283 41.122 40.800 0.065 0.000 1.238 130 D HN 0.162 nan 8.370 nan 0.000 0.500 131 I N 2.144 122.714 120.570 -0.000 0.000 2.533 131 I HA 0.160 4.315 4.170 -0.024 0.000 0.284 131 I C 0.496 176.420 176.117 -0.322 0.000 1.109 131 I CA 0.520 61.668 61.300 -0.254 0.000 1.412 131 I CB 0.308 38.194 38.000 -0.190 0.000 1.396 131 I HN 0.086 nan 8.210 nan 0.000 0.543 132 K N 5.118 125.267 120.400 -0.418 0.000 2.642 132 K HA 0.390 4.696 4.320 -0.024 0.000 0.290 132 K C -2.911 173.500 176.600 -0.316 0.000 1.006 132 K CA -1.389 54.497 56.287 -0.669 0.000 0.869 132 K CB 1.106 32.877 32.500 -1.215 0.000 1.499 132 K HN -0.075 nan 8.250 nan 0.000 0.403 133 P HA -0.126 nan 4.420 nan 0.000 0.222 133 P C 0.167 177.471 177.300 0.007 0.000 1.147 133 P CA 1.202 64.292 63.100 -0.016 0.000 0.790 133 P CB 0.146 31.918 31.700 0.121 0.000 0.780 134 E N -1.052 119.127 120.200 -0.035 0.000 2.347 134 E HA -0.059 4.276 4.350 -0.024 0.000 0.196 134 E C 0.791 177.337 176.600 -0.089 0.000 1.008 134 E CA 0.698 57.047 56.400 -0.086 0.000 0.852 134 E CB -0.538 29.053 29.700 -0.181 0.000 0.783 134 E HN 0.240 nan 8.360 nan 0.000 0.505 135 N N -0.009 118.619 118.700 -0.119 0.000 2.275 135 N HA 0.178 4.903 4.740 -0.024 0.000 0.236 135 N C -0.900 174.526 175.510 -0.139 0.000 1.154 135 N CA 0.089 53.072 53.050 -0.112 0.000 0.866 135 N CB 0.775 39.195 38.487 -0.112 0.000 1.093 135 N HN 0.065 nan 8.380 nan 0.000 0.515 136 L N 1.229 122.380 121.223 -0.120 0.000 2.372 136 L HA 0.502 4.827 4.340 -0.024 0.000 0.273 136 L C -0.462 176.347 176.870 -0.102 0.000 0.989 136 L CA -0.420 54.347 54.840 -0.122 0.000 0.841 136 L CB 1.776 43.746 42.059 -0.148 0.000 1.225 136 L HN -0.225 nan 8.230 nan 0.000 0.414 137 L N 3.669 124.851 121.223 -0.068 0.000 2.332 137 L HA 0.656 4.981 4.340 -0.024 0.000 0.269 137 L C -0.586 176.241 176.870 -0.071 0.000 1.016 137 L CA -0.873 53.931 54.840 -0.060 0.000 0.809 137 L CB 1.936 43.982 42.059 -0.022 0.000 1.280 137 L HN 0.425 nan 8.230 nan 0.000 0.447 138 L N 0.759 121.939 121.223 -0.071 0.000 2.362 138 L HA 0.378 4.703 4.340 -0.024 0.000 0.275 138 L C -0.663 176.175 176.870 -0.054 0.000 0.998 138 L CA -0.883 53.930 54.840 -0.045 0.000 0.820 138 L CB 1.926 43.960 42.059 -0.043 0.000 1.270 138 L HN 0.624 nan 8.230 nan 0.000 0.415 139 D N 1.516 121.899 120.400 -0.028 0.000 2.478 139 D HA -0.000 4.625 4.640 -0.024 0.000 0.274 139 D C 0.945 177.218 176.300 -0.044 0.000 1.234 139 D CA -0.412 53.551 54.000 -0.061 0.000 1.069 139 D CB 0.474 41.259 40.800 -0.025 0.000 1.113 139 D HN 0.579 nan 8.370 nan 0.000 0.571 140 E N 0.026 120.197 120.200 -0.047 0.000 2.333 140 E HA -0.227 4.108 4.350 -0.024 0.000 0.198 140 E C 0.995 177.601 176.600 0.011 0.000 1.007 140 E CA 0.931 57.320 56.400 -0.018 0.000 0.845 140 E CB -0.365 29.333 29.700 -0.004 0.000 0.766 140 E HN 0.531 nan 8.360 nan 0.000 0.507 141 R N 0.457 120.968 120.500 0.019 0.000 2.468 141 R HA 0.075 4.400 4.340 -0.024 0.000 0.280 141 R C -0.449 175.882 176.300 0.052 0.000 0.963 141 R CA 0.228 56.345 56.100 0.028 0.000 1.083 141 R CB 0.326 30.639 30.300 0.022 0.000 1.200 141 R HN -0.075 nan 8.270 nan 0.000 0.541 142 D N 0.729 121.174 120.400 0.076 0.000 2.981 142 D HA -0.156 4.469 4.640 -0.024 0.000 0.223 142 D C -0.936 175.495 176.300 0.218 0.000 1.151 142 D CA 0.893 54.992 54.000 0.164 0.000 0.827 142 D CB -1.083 39.831 40.800 0.191 0.000 1.101 142 D HN 0.226 nan 8.370 nan 0.000 0.426 143 N N 0.645 119.421 118.700 0.127 0.000 2.472 143 N HA 0.304 5.029 4.740 -0.024 0.000 0.277 143 N C 0.385 175.967 175.510 0.121 0.000 1.081 143 N CA -0.373 52.752 53.050 0.126 0.000 0.973 143 N CB 1.259 39.785 38.487 0.066 0.000 1.105 143 N HN 0.315 nan 8.380 nan 0.000 0.470 144 L N 2.381 123.697 121.223 0.156 0.000 2.380 144 L HA 0.219 4.545 4.340 -0.024 0.000 0.273 144 L C -0.296 176.609 176.870 0.059 0.000 1.138 144 L CA -0.052 54.836 54.840 0.079 0.000 0.832 144 L CB 0.310 42.431 42.059 0.105 0.000 1.124 144 L HN 0.238 nan 8.230 nan 0.000 0.454 145 K N 7.061 127.477 120.400 0.028 0.000 2.507 145 K HA 0.414 4.719 4.320 -0.024 0.000 0.252 145 K C -0.894 175.732 176.600 0.045 0.000 0.943 145 K CA -0.549 55.771 56.287 0.055 0.000 0.808 145 K CB 2.061 34.592 32.500 0.052 0.000 1.142 145 K HN 0.578 nan 8.250 nan 0.000 0.426 146 I N 1.536 122.151 120.570 0.075 0.000 2.588 146 I HA 0.010 4.166 4.170 -0.024 0.000 0.283 146 I C 0.855 177.059 176.117 0.144 0.000 1.119 146 I CA 0.466 61.778 61.300 0.020 0.000 1.419 146 I CB 0.844 38.854 38.000 0.016 0.000 1.394 146 I HN 0.506 nan 8.210 nan 0.000 0.562 147 S N 3.430 119.137 115.700 0.012 0.000 2.667 147 S HA 0.468 4.924 4.470 -0.024 0.000 0.292 147 S C -1.371 173.234 174.600 0.009 0.000 1.126 147 S CA -0.503 57.768 58.200 0.119 0.000 0.881 147 S CB 1.154 64.397 63.200 0.072 0.000 1.132 147 S HN 0.736 nan 8.310 nan 0.000 0.492 148 D N 0.639 121.102 120.400 0.105 0.000 3.515 148 D HA -0.125 4.500 4.640 -0.024 0.000 0.247 148 D C -0.676 175.510 176.300 -0.190 0.000 1.084 148 D CA 0.596 54.611 54.000 0.023 0.000 1.030 148 D CB -1.502 39.302 40.800 0.006 0.000 0.946 148 D HN 0.388 nan 8.370 nan 0.000 0.420 149 F N -0.120 119.787 119.950 -0.071 0.000 2.663 149 F HA 0.315 4.829 4.527 -0.022 0.000 0.299 149 F C 2.287 177.975 175.800 -0.186 0.000 1.143 149 F CA 0.181 58.068 58.000 -0.188 0.000 1.387 149 F CB 0.352 39.285 39.000 -0.111 0.000 1.019 149 F HN 0.398 nan 8.300 nan 0.000 0.523 150 G N -0.136 108.631 108.800 -0.054 0.000 2.498 150 G HA2 -0.154 3.791 3.960 -0.024 0.000 0.219 150 G HA3 -0.154 3.791 3.960 -0.024 0.000 0.219 150 G C 1.429 176.299 174.900 -0.051 0.000 1.119 150 G CA 0.585 45.658 45.100 -0.044 0.000 0.766 150 G HN 0.430 nan 8.290 nan 0.000 0.552 151 L N 0.071 121.225 121.223 -0.116 0.000 2.766 151 L HA 0.403 4.728 4.340 -0.024 0.000 0.242 151 L C 1.554 178.373 176.870 -0.085 0.000 1.136 151 L CA -0.456 54.333 54.840 -0.086 0.000 0.933 151 L CB 0.304 42.313 42.059 -0.082 0.000 1.241 151 L HN 0.187 nan 8.230 nan 0.000 0.522 152 A N -0.018 122.739 122.820 -0.104 0.000 2.425 152 A HA 0.477 4.783 4.320 -0.024 0.000 0.242 152 A C 0.178 177.792 177.584 0.050 0.000 1.077 152 A CA 0.503 52.539 52.037 -0.002 0.000 0.781 152 A CB 0.667 19.761 19.000 0.158 0.000 1.020 152 A HN 0.113 nan 8.150 nan 0.000 0.494 153 T N -0.323 114.291 114.554 0.099 0.000 2.792 153 T HA 0.448 4.783 4.350 -0.024 0.000 0.303 153 T C -1.142 173.635 174.700 0.128 0.000 1.310 153 T CA -0.396 61.752 62.100 0.079 0.000 1.007 153 T CB 1.068 69.968 68.868 0.053 0.000 1.335 153 T HN 0.662 nan 8.240 nan 0.000 0.504 154 V N 4.119 124.076 119.914 0.071 0.000 2.488 154 V HA 0.342 4.448 4.120 -0.024 0.000 0.277 154 V C 0.635 176.789 176.094 0.100 0.000 1.046 154 V CA 0.128 62.460 62.300 0.052 0.000 0.986 154 V CB 0.532 32.348 31.823 -0.012 0.000 0.989 154 V HN 0.841 nan 8.190 nan 0.000 0.475 155 F N 3.171 123.136 119.950 0.025 0.000 2.728 155 F HA 0.540 5.052 4.527 -0.025 0.000 0.314 155 F C 0.581 176.395 175.800 0.024 0.000 1.094 155 F CA -0.438 57.566 58.000 0.007 0.000 1.217 155 F CB 0.292 39.288 39.000 -0.007 0.000 1.056 155 F HN 0.326 nan 8.300 nan 0.000 0.577 156 R N 0.641 120.776 120.500 -0.607 0.000 2.564 156 R HA 0.412 4.737 4.340 -0.024 0.000 0.284 156 R C -2.520 173.688 176.300 -0.154 0.000 1.031 156 R CA -0.640 55.219 56.100 -0.400 0.000 0.904 156 R CB 2.006 31.933 30.300 -0.622 0.000 1.199 156 R HN 0.239 nan 8.270 nan 0.000 0.443 157 Y N 3.947 124.141 120.300 -0.177 0.000 2.441 157 Y HA 0.211 4.746 4.550 -0.026 0.000 0.334 157 Y C -0.553 175.294 175.900 -0.089 0.000 1.061 157 Y CA -0.721 57.303 58.100 -0.126 0.000 1.032 157 Y CB 1.555 39.956 38.460 -0.098 0.000 1.266 157 Y HN 0.843 nan 8.280 nan 0.000 0.441 158 N N 3.972 122.368 118.700 -0.506 0.000 2.721 158 N HA -0.297 4.428 4.740 -0.024 0.000 0.249 158 N C -0.006 175.422 175.510 -0.136 0.000 1.072 158 N CA 1.629 54.508 53.050 -0.285 0.000 0.710 158 N CB -1.140 37.258 38.487 -0.147 0.000 0.993 158 N HN 0.821 nan 8.380 nan 0.000 0.547 159 N N -1.531 117.084 118.700 -0.142 0.000 2.753 159 N HA -0.260 4.465 4.740 -0.024 0.000 0.251 159 N C -0.411 175.073 175.510 -0.042 0.000 1.097 159 N CA 1.545 54.544 53.050 -0.085 0.000 0.786 159 N CB -0.333 38.114 38.487 -0.067 0.000 1.137 159 N HN 0.617 nan 8.380 nan 0.000 0.566 160 R N 1.138 121.621 120.500 -0.028 0.000 2.437 160 R HA 0.429 4.754 4.340 -0.024 0.000 0.310 160 R C -0.716 175.594 176.300 0.016 0.000 0.955 160 R CA -0.635 55.470 56.100 0.007 0.000 0.851 160 R CB 0.948 31.261 30.300 0.022 0.000 1.161 160 R HN 0.290 nan 8.270 nan 0.000 0.446 161 E N 3.537 123.766 120.200 0.048 0.000 2.331 161 E HA 0.177 4.512 4.350 -0.024 0.000 0.272 161 E C -0.748 175.898 176.600 0.076 0.000 1.036 161 E CA -0.619 55.839 56.400 0.096 0.000 0.864 161 E CB 0.670 30.482 29.700 0.186 0.000 1.035 161 E HN 0.610 nan 8.360 nan 0.000 0.408 162 R N 4.322 124.872 120.500 0.083 0.000 2.494 162 R HA 0.403 4.729 4.340 -0.024 0.000 0.305 162 R C -0.643 175.655 176.300 -0.003 0.000 0.959 162 R CA -0.811 55.303 56.100 0.023 0.000 0.864 162 R CB 0.804 31.107 30.300 0.004 0.000 1.159 162 R HN 0.365 nan 8.270 nan 0.000 0.446 163 L N 3.858 125.018 121.223 -0.105 0.000 2.439 163 L HA 0.251 4.576 4.340 -0.024 0.000 0.269 163 L C 0.236 176.940 176.870 -0.275 0.000 1.179 163 L CA -0.509 54.190 54.840 -0.234 0.000 0.828 163 L CB 0.457 42.337 42.059 -0.300 0.000 1.106 163 L HN 0.479 nan 8.230 nan 0.000 0.467 164 L N 2.079 123.032 121.223 -0.450 0.000 2.399 164 L HA 0.299 4.625 4.340 -0.024 0.000 0.265 164 L C 0.343 176.683 176.870 -0.884 0.000 1.089 164 L CA -0.280 54.229 54.840 -0.551 0.000 0.802 164 L CB 1.097 42.847 42.059 -0.516 0.000 1.180 164 L HN 0.752 nan 8.230 nan 0.000 0.454 165 N N -1.128 117.245 118.700 -0.545 0.000 2.075 165 N HA 0.006 4.732 4.740 -0.024 0.000 0.226 165 N C -0.047 175.423 175.510 -0.066 0.000 1.343 165 N CA -0.467 52.359 53.050 -0.374 0.000 0.881 165 N CB 0.316 38.683 38.487 -0.200 0.000 1.100 165 N HN 0.375 nan 8.380 nan 0.000 0.495 166 K N 1.266 121.650 120.400 -0.027 0.000 2.379 166 K HA 0.140 4.446 4.320 -0.024 0.000 0.284 166 K C -0.694 176.022 176.600 0.194 0.000 1.044 166 K CA -0.332 55.997 56.287 0.069 0.000 0.974 166 K CB 0.565 33.086 32.500 0.035 0.000 0.962 166 K HN 0.167 nan 8.250 nan 0.000 0.474 167 M N 6.224 125.908 119.600 0.140 0.000 2.143 167 M HA 0.144 4.609 4.480 -0.024 0.000 0.348 167 M C -0.833 175.507 176.300 0.066 0.000 1.375 167 M CA -0.243 55.123 55.300 0.109 0.000 1.124 167 M CB -0.019 32.612 32.600 0.052 0.000 1.669 167 M HN 0.883 nan 8.290 nan 0.000 0.469 168 C N 2.162 121.501 119.300 0.064 0.000 3.321 168 C HA 1.038 5.483 4.460 -0.024 0.000 0.329 168 C C 0.068 175.083 174.990 0.042 0.000 1.394 168 C CA 0.154 59.199 59.018 0.045 0.000 1.291 168 C CB 1.029 28.797 27.740 0.047 0.000 1.606 168 C HN 1.174 nan 8.230 nan 0.000 0.463 169 G N 0.653 109.477 108.800 0.040 0.000 2.297 169 G HA2 0.423 4.369 3.960 -0.024 0.000 0.209 169 G HA3 0.423 4.369 3.960 -0.024 0.000 0.209 169 G C -0.813 174.126 174.900 0.065 0.000 1.267 169 G CA 0.032 45.166 45.100 0.057 0.000 1.127 169 G HN 1.647 nan 8.290 nan 0.000 0.498 170 T N 1.407 116.032 114.554 0.118 0.000 2.890 170 T HA 0.520 4.856 4.350 -0.024 0.000 0.295 170 T C 1.692 176.515 174.700 0.205 0.000 0.993 170 T CA -0.225 61.974 62.100 0.164 0.000 0.979 170 T CB 1.581 70.574 68.868 0.208 0.000 0.967 170 T HN 0.634 nan 8.240 nan 0.000 0.441 171 L N 3.286 124.581 121.223 0.120 0.000 2.030 171 L HA -0.155 4.171 4.340 -0.024 0.000 0.222 171 L C -0.591 176.339 176.870 0.100 0.000 1.082 171 L CA 1.979 56.868 54.840 0.083 0.000 0.785 171 L CB -1.128 40.959 42.059 0.047 0.000 0.895 171 L HN 0.465 nan 8.230 nan 0.000 0.439 172 P HA -0.158 nan 4.420 nan 0.000 0.222 172 P C 0.741 177.923 177.300 -0.195 0.000 1.147 172 P CA 1.474 64.508 63.100 -0.110 0.000 0.790 172 P CB -0.027 31.459 31.700 -0.357 0.000 0.780 173 Y N -2.369 118.026 120.300 0.159 0.000 2.458 173 Y HA 0.158 4.695 4.550 -0.023 0.000 0.254 173 Y C 1.275 177.349 175.900 0.290 0.000 1.120 173 Y CA -0.262 57.964 58.100 0.211 0.000 1.282 173 Y CB -0.127 38.407 38.460 0.124 0.000 1.109 173 Y HN -0.285 nan 8.280 nan 0.000 0.526 174 V N 1.319 121.391 119.914 0.264 0.000 2.686 174 V HA 0.520 4.626 4.120 -0.024 0.000 0.295 174 V C 0.376 176.300 176.094 -0.283 0.000 1.055 174 V CA -0.873 61.452 62.300 0.041 0.000 1.050 174 V CB 0.744 32.544 31.823 -0.039 0.000 0.984 174 V HN 0.237 nan 8.190 nan 0.000 0.482 175 A N 8.252 130.718 122.820 -0.590 0.000 2.351 175 A HA 0.515 4.821 4.320 -0.024 0.000 0.257 175 A C -1.235 175.774 177.584 -0.959 0.000 1.087 175 A CA -1.029 50.228 52.037 -1.299 0.000 0.798 175 A CB 0.164 18.685 19.000 -0.798 0.000 1.033 175 A HN 0.739 nan 8.150 nan 0.000 0.488 176 P HA -0.206 nan 4.420 nan 0.000 0.218 176 P C 1.046 178.066 177.300 -0.467 0.000 1.149 176 P CA 1.551 64.241 63.100 -0.684 0.000 0.817 176 P CB 0.053 31.391 31.700 -0.604 0.000 0.785 177 E N 0.695 120.621 120.200 -0.458 0.000 2.204 177 E HA -0.164 4.171 4.350 -0.024 0.000 0.195 177 E C 2.146 178.444 176.600 -0.504 0.000 0.990 177 E CA 0.715 56.909 56.400 -0.343 0.000 0.821 177 E CB -1.383 28.183 29.700 -0.222 0.000 0.750 177 E HN 0.279 nan 8.360 nan 0.000 0.477 178 L N 0.449 121.221 121.223 -0.752 0.000 2.201 178 L HA -0.059 4.267 4.340 -0.024 0.000 0.212 178 L C 2.365 178.983 176.870 -0.420 0.000 1.105 178 L CA 0.785 55.056 54.840 -0.949 0.000 0.775 178 L CB -0.016 41.542 42.059 -0.835 0.000 0.913 178 L HN 0.080 nan 8.230 nan 0.000 0.440 179 L N -0.842 120.189 121.223 -0.319 0.000 2.307 179 L HA -0.052 4.273 4.340 -0.024 0.000 0.211 179 L C 2.338 179.131 176.870 -0.128 0.000 1.099 179 L CA 0.742 55.468 54.840 -0.191 0.000 0.816 179 L CB -0.289 41.651 42.059 -0.197 0.000 0.952 179 L HN 0.215 nan 8.230 nan 0.000 0.455 180 K N -0.352 119.966 120.400 -0.138 0.000 2.365 180 K HA 0.110 4.415 4.320 -0.024 0.000 0.195 180 K C 0.410 176.994 176.600 -0.028 0.000 1.079 180 K CA -0.086 56.155 56.287 -0.076 0.000 0.979 180 K CB 0.722 33.173 32.500 -0.083 0.000 0.929 180 K HN 0.016 nan 8.250 nan 0.000 0.523 181 R N 0.745 121.242 120.500 -0.005 0.000 2.664 181 R HA 0.221 4.546 4.340 -0.024 0.000 0.286 181 R C 0.567 176.960 176.300 0.155 0.000 0.967 181 R CA -0.498 55.648 56.100 0.076 0.000 0.933 181 R CB 1.115 31.482 30.300 0.112 0.000 1.146 181 R HN 0.064 nan 8.270 nan 0.000 0.468 182 R N 0.925 121.484 120.500 0.097 0.000 2.092 182 R HA -0.040 4.286 4.340 -0.024 0.000 0.231 182 R C -0.286 176.037 176.300 0.040 0.000 1.119 182 R CA 1.455 57.596 56.100 0.069 0.000 0.970 182 R CB 0.518 30.827 30.300 0.015 0.000 0.864 182 R HN 0.592 nan 8.270 nan 0.000 0.440 183 E N -1.053 119.157 120.200 0.016 0.000 2.343 183 E HA 0.353 4.688 4.350 -0.024 0.000 0.270 183 E C -1.429 175.124 176.600 -0.078 0.000 0.895 183 E CA -0.741 55.534 56.400 -0.208 0.000 0.767 183 E CB 2.026 31.607 29.700 -0.200 0.000 1.248 183 E HN 0.046 nan 8.360 nan 0.000 0.440 184 F N -2.120 117.760 119.950 -0.117 0.000 2.693 184 F HA 0.397 4.909 4.527 -0.025 0.000 0.309 184 F C -0.479 175.229 175.800 -0.153 0.000 1.129 184 F CA -1.262 56.669 58.000 -0.115 0.000 0.948 184 F CB 0.745 39.709 39.000 -0.061 0.000 1.315 184 F HN 0.293 nan 8.300 nan 0.000 0.447 185 H N 1.145 120.291 119.070 0.127 0.000 2.732 185 H HA 0.399 4.940 4.556 -0.025 0.000 0.351 185 H C 0.703 176.040 175.328 0.015 0.000 1.090 185 H CA 0.619 56.682 56.048 0.024 0.000 1.431 185 H CB 1.954 31.722 29.762 0.009 0.000 1.447 185 H HN 0.949 nan 8.280 nan 0.000 0.582 186 A N 3.775 126.566 122.820 -0.048 0.000 1.873 186 A HA -0.148 4.158 4.320 -0.024 0.000 0.215 186 A C 2.139 179.528 177.584 -0.326 0.000 1.186 186 A CA 1.353 53.257 52.037 -0.223 0.000 0.616 186 A CB -0.272 18.400 19.000 -0.548 0.000 0.823 186 A HN 0.816 nan 8.150 nan 0.000 0.442 187 E N -0.333 119.539 120.200 -0.548 0.000 2.058 187 E HA -0.165 4.171 4.350 -0.024 0.000 0.194 187 E C -0.626 175.935 176.600 -0.065 0.000 0.997 187 E CA 1.611 57.710 56.400 -0.501 0.000 0.801 187 E CB -0.972 28.419 29.700 -0.515 0.000 0.746 187 E HN 0.475 nan 8.360 nan 0.000 0.450 188 P HA -0.115 nan 4.420 nan 0.000 0.220 188 P C 1.295 178.695 177.300 0.166 0.000 1.148 188 P CA 0.842 64.011 63.100 0.114 0.000 0.803 188 P CB 0.116 31.881 31.700 0.109 0.000 0.782 189 V N 0.318 120.300 119.914 0.113 0.000 2.307 189 V HA -0.213 3.892 4.120 -0.024 0.000 0.245 189 V C 1.974 178.190 176.094 0.203 0.000 1.045 189 V CA 2.067 64.434 62.300 0.113 0.000 1.024 189 V CB -1.117 30.744 31.823 0.063 0.000 0.651 189 V HN 0.101 nan 8.190 nan 0.000 0.449 190 D N -0.049 120.467 120.400 0.194 0.000 2.178 190 D HA -0.102 4.524 4.640 -0.024 0.000 0.202 190 D C 2.174 178.617 176.300 0.238 0.000 0.974 190 D CA 1.002 55.140 54.000 0.230 0.000 0.841 190 D CB -0.131 40.858 40.800 0.314 0.000 0.953 190 D HN 0.299 nan 8.370 nan 0.000 0.478 191 V N 0.901 120.969 119.914 0.258 0.000 2.343 191 V HA -0.203 3.902 4.120 -0.024 0.000 0.247 191 V C 2.205 178.473 176.094 0.290 0.000 1.051 191 V CA 1.304 63.751 62.300 0.246 0.000 1.036 191 V CB -0.448 31.512 31.823 0.228 0.000 0.654 191 V HN 0.399 nan 8.190 nan 0.000 0.451 192 W N 1.129 122.512 121.300 0.139 0.000 2.335 192 W HA -0.218 4.427 4.660 -0.025 0.000 0.311 192 W C 2.531 179.145 176.519 0.158 0.000 1.213 192 W CA 2.202 59.634 57.345 0.145 0.000 1.274 192 W CB -0.543 28.987 29.460 0.116 0.000 1.148 192 W HN 0.338 nan 8.180 nan 0.000 0.498 193 S N 0.278 116.254 115.700 0.460 0.000 2.400 193 S HA -0.209 4.247 4.470 -0.024 0.000 0.232 193 S C 1.863 176.604 174.600 0.234 0.000 1.025 193 S CA 1.583 60.005 58.200 0.369 0.000 0.993 193 S CB -0.890 62.488 63.200 0.298 0.000 0.808 193 S HN 0.321 nan 8.310 nan 0.000 0.478 194 C N 1.424 120.843 119.300 0.199 0.000 2.440 194 C HA 0.018 4.463 4.460 -0.024 0.000 0.278 194 C C 2.924 178.080 174.990 0.277 0.000 1.295 194 C CA 0.478 59.631 59.018 0.225 0.000 1.738 194 C CB -1.715 26.148 27.740 0.205 0.000 1.987 194 C HN 0.728 nan 8.230 nan 0.000 0.492 195 G N 0.662 109.543 108.800 0.135 0.000 2.408 195 G HA2 -0.120 3.826 3.960 -0.024 0.000 0.217 195 G HA3 -0.120 3.826 3.960 -0.024 0.000 0.217 195 G C 1.394 176.198 174.900 -0.161 0.000 1.150 195 G CA 0.643 45.715 45.100 -0.046 0.000 0.776 195 G HN 0.397 nan 8.290 nan 0.000 0.542 196 I N 0.923 121.399 120.570 -0.158 0.000 2.252 196 I HA -0.084 4.072 4.170 -0.024 0.000 0.245 196 I C 2.923 179.012 176.117 -0.045 0.000 1.102 196 I CA 0.641 61.825 61.300 -0.195 0.000 1.385 196 I CB -1.096 36.823 38.000 -0.136 0.000 1.064 196 I HN 0.024 nan 8.210 nan 0.000 0.414 197 V N 1.020 121.014 119.914 0.132 0.000 2.332 197 V HA -0.259 3.846 4.120 -0.024 0.000 0.248 197 V C 2.566 178.693 176.094 0.055 0.000 1.055 197 V CA 1.461 63.847 62.300 0.142 0.000 1.038 197 V CB -0.655 31.257 31.823 0.148 0.000 0.651 197 V HN 0.317 nan 8.190 nan 0.000 0.450 198 L N -0.009 121.240 121.223 0.044 0.000 2.046 198 L HA -0.140 4.185 4.340 -0.024 0.000 0.208 198 L C 2.434 179.195 176.870 -0.182 0.000 1.077 198 L CA 2.451 57.246 54.840 -0.075 0.000 0.747 198 L CB -1.052 40.837 42.059 -0.284 0.000 0.896 198 L HN 0.349 nan 8.230 nan 0.000 0.432 199 T N -0.052 114.364 114.554 -0.230 0.000 2.708 199 T HA -0.167 4.169 4.350 -0.024 0.000 0.266 199 T C 1.925 176.441 174.700 -0.306 0.000 1.037 199 T CA 1.424 63.331 62.100 -0.321 0.000 1.146 199 T CB -0.583 68.016 68.868 -0.448 0.000 0.865 199 T HN 0.533 nan 8.240 nan 0.000 0.435 200 A N 1.497 124.172 122.820 -0.243 0.000 1.908 200 A HA -0.072 4.233 4.320 -0.024 0.000 0.218 200 A C 2.353 179.839 177.584 -0.164 0.000 1.181 200 A CA 1.574 53.487 52.037 -0.206 0.000 0.627 200 A CB -0.700 18.230 19.000 -0.118 0.000 0.818 200 A HN 0.459 nan 8.150 nan 0.000 0.445 201 M N -0.921 118.616 119.600 -0.104 0.000 2.213 201 M HA -0.046 4.419 4.480 -0.024 0.000 0.263 201 M C 1.719 177.971 176.300 -0.080 0.000 1.062 201 M CA 1.217 56.484 55.300 -0.055 0.000 1.105 201 M CB -0.326 32.298 32.600 0.041 0.000 1.385 201 M HN 0.354 nan 8.290 nan 0.000 0.417 202 L N -1.332 119.809 121.223 -0.137 0.000 2.529 202 L HA 0.112 4.437 4.340 -0.024 0.000 0.223 202 L C 1.998 178.765 176.870 -0.172 0.000 1.113 202 L CA 0.170 54.919 54.840 -0.152 0.000 0.861 202 L CB -0.173 41.755 42.059 -0.218 0.000 1.012 202 L HN 0.208 nan 8.230 nan 0.000 0.461 203 A N -1.251 121.443 122.820 -0.212 0.000 2.427 203 A HA 0.451 4.757 4.320 -0.024 0.000 0.225 203 A C 1.518 178.972 177.584 -0.216 0.000 1.257 203 A CA 0.564 52.461 52.037 -0.234 0.000 0.985 203 A CB 0.410 19.206 19.000 -0.340 0.000 1.136 203 A HN 0.302 nan 8.150 nan 0.000 0.538 204 G N 0.591 109.266 108.800 -0.207 0.000 2.198 204 G HA2 -0.205 3.740 3.960 -0.024 0.000 0.260 204 G HA3 -0.205 3.740 3.960 -0.024 0.000 0.260 204 G C -0.200 174.571 174.900 -0.215 0.000 1.025 204 G CA 0.913 45.895 45.100 -0.197 0.000 0.769 204 G HN 1.384 nan 8.290 nan 0.000 0.507 205 E N -1.296 118.748 120.200 -0.261 0.000 2.388 205 E HA 0.643 4.978 4.350 -0.024 0.000 0.280 205 E C -0.653 175.731 176.600 -0.360 0.000 1.019 205 E CA -1.375 54.862 56.400 -0.272 0.000 0.806 205 E CB 0.948 30.490 29.700 -0.263 0.000 1.246 205 E HN 0.177 nan 8.360 nan 0.000 0.443 206 L N 2.432 123.446 121.223 -0.347 0.000 2.350 206 L HA 0.322 4.648 4.340 -0.024 0.000 0.275 206 L C -1.287 175.240 176.870 -0.571 0.000 1.099 206 L CA -1.774 52.779 54.840 -0.477 0.000 0.808 206 L CB 0.979 42.790 42.059 -0.413 0.000 1.149 206 L HN 0.626 nan 8.230 nan 0.000 0.442 207 P HA -0.065 nan 4.420 nan 0.000 0.222 207 P C -0.868 176.191 177.300 -0.402 0.000 1.153 207 P CA 0.997 63.558 63.100 -0.898 0.000 0.798 207 P CB 0.175 30.982 31.700 -1.487 0.000 0.796 208 W N -2.646 118.598 121.300 -0.093 0.000 3.153 208 W HA 0.398 5.043 4.660 -0.025 0.000 0.316 208 W C 0.066 176.550 176.519 -0.058 0.000 1.255 208 W CA -0.820 56.513 57.345 -0.020 0.000 1.192 208 W CB -0.483 29.029 29.460 0.086 0.000 1.400 208 W HN -0.445 nan 8.180 nan 0.000 0.568 209 D N 0.591 121.140 120.400 0.248 0.000 2.144 209 D HA -0.100 4.526 4.640 -0.024 0.000 0.200 209 D C 0.367 176.771 176.300 0.173 0.000 0.978 209 D CA 1.846 55.928 54.000 0.137 0.000 0.833 209 D CB 0.333 41.190 40.800 0.095 0.000 0.961 209 D HN 0.540 nan 8.370 nan 0.000 0.470 210 Q N -1.739 118.204 119.800 0.239 0.000 2.666 210 Q HA 0.301 4.626 4.340 -0.024 0.000 0.276 210 Q C -3.083 172.805 176.000 -0.187 0.000 0.952 210 Q CA -1.477 54.391 55.803 0.107 0.000 0.850 210 Q CB 1.937 30.674 28.738 -0.000 0.000 1.512 210 Q HN -0.215 nan 8.270 nan 0.000 0.395 211 P HA 0.057 nan 4.420 nan 0.000 0.219 211 P C -0.714 176.110 177.300 -0.793 0.000 1.832 211 P CA 0.155 62.450 63.100 -1.342 0.000 1.014 211 P CB 0.081 30.898 31.700 -1.470 0.000 1.939 212 S N -0.227 115.278 115.700 -0.326 0.000 2.664 212 S HA 0.365 4.820 4.470 -0.024 0.000 0.304 212 S C 0.833 175.466 174.600 0.054 0.000 1.099 212 S CA -0.629 57.505 58.200 -0.112 0.000 1.003 212 S CB 1.271 64.423 63.200 -0.080 0.000 1.092 212 S HN -0.057 nan 8.310 nan 0.000 0.525 213 D N 1.471 121.896 120.400 0.042 0.000 2.218 213 D HA -0.078 4.548 4.640 -0.024 0.000 0.204 213 D C 1.849 178.172 176.300 0.039 0.000 0.976 213 D CA 1.726 55.756 54.000 0.050 0.000 0.853 213 D CB -0.309 40.502 40.800 0.018 0.000 0.939 213 D HN 0.685 nan 8.370 nan 0.000 0.481 214 S N -1.001 114.716 115.700 0.029 0.000 2.575 214 S HA 0.005 4.461 4.470 -0.024 0.000 0.215 214 S C 0.989 175.617 174.600 0.046 0.000 0.966 214 S CA -0.579 57.638 58.200 0.029 0.000 0.911 214 S CB -0.283 62.927 63.200 0.017 0.000 0.780 214 S HN 0.219 nan 8.310 nan 0.000 0.514 215 C N 2.815 122.154 119.300 0.065 0.000 2.281 215 C HA 0.461 4.906 4.460 -0.024 0.000 0.336 215 C C 1.835 176.900 174.990 0.125 0.000 1.217 215 C CA -0.454 58.622 59.018 0.097 0.000 1.730 215 C CB -0.082 27.719 27.740 0.102 0.000 2.338 215 C HN 0.692 nan 8.230 nan 0.000 0.521 216 Q N 3.071 122.937 119.800 0.110 0.000 2.112 216 Q HA -0.189 4.137 4.340 -0.024 0.000 0.206 216 Q C 1.697 177.793 176.000 0.160 0.000 0.987 216 Q CA 2.408 58.276 55.803 0.108 0.000 0.858 216 Q CB 0.045 28.836 28.738 0.089 0.000 0.905 216 Q HN 0.885 nan 8.270 nan 0.000 0.420 217 E N -1.278 119.059 120.200 0.229 0.000 2.150 217 E HA -0.151 4.185 4.350 -0.024 0.000 0.193 217 E C 1.445 178.348 176.600 0.504 0.000 0.985 217 E CA 1.040 57.650 56.400 0.351 0.000 0.814 217 E CB -0.386 29.539 29.700 0.374 0.000 0.752 217 E HN 0.469 nan 8.360 nan 0.000 0.466 218 Y N 0.772 121.187 120.300 0.192 0.000 2.263 218 Y HA -0.100 4.436 4.550 -0.024 0.000 0.292 218 Y C 2.150 178.064 175.900 0.023 0.000 1.130 218 Y CA 1.190 59.216 58.100 -0.124 0.000 1.179 218 Y CB -0.278 37.857 38.460 -0.542 0.000 0.998 218 Y HN -0.064 nan 8.280 nan 0.000 0.532 219 S N 0.243 115.907 115.700 -0.060 0.000 2.368 219 S HA -0.179 4.277 4.470 -0.024 0.000 0.225 219 S C 1.533 176.093 174.600 -0.066 0.000 1.030 219 S CA 1.419 59.544 58.200 -0.124 0.000 0.999 219 S CB -0.362 62.819 63.200 -0.032 0.000 0.844 219 S HN 0.508 nan 8.310 nan 0.000 0.459 220 D N 0.528 120.965 120.400 0.063 0.000 2.123 220 D HA -0.126 4.499 4.640 -0.024 0.000 0.196 220 D C 1.446 177.800 176.300 0.091 0.000 0.992 220 D CA 0.730 54.783 54.000 0.089 0.000 0.833 220 D CB -0.319 40.579 40.800 0.163 0.000 0.954 220 D HN 0.560 nan 8.370 nan 0.000 0.455 221 W N 1.892 123.185 121.300 -0.011 0.000 2.381 221 W HA -0.149 4.497 4.660 -0.024 0.000 0.301 221 W C 1.589 177.963 176.519 -0.242 0.000 1.205 221 W CA 0.909 58.181 57.345 -0.122 0.000 1.285 221 W CB -0.024 29.519 29.460 0.137 0.000 1.133 221 W HN -0.037 nan 8.180 nan 0.000 0.521 222 K N 0.409 120.594 120.400 -0.358 0.000 2.209 222 K HA -0.179 4.127 4.320 -0.024 0.000 0.204 222 K C 1.472 177.868 176.600 -0.340 0.000 1.048 222 K CA 1.516 57.533 56.287 -0.449 0.000 0.940 222 K CB -0.264 31.978 32.500 -0.431 0.000 0.729 222 K HN 0.243 nan 8.250 nan 0.000 0.451 223 E N 0.559 120.612 120.200 -0.244 0.000 2.476 223 E HA 0.011 4.346 4.350 -0.024 0.000 0.191 223 E C -0.493 175.997 176.600 -0.183 0.000 1.064 223 E CA -0.010 56.289 56.400 -0.168 0.000 0.866 223 E CB 0.215 29.863 29.700 -0.087 0.000 0.952 223 E HN 0.110 nan 8.360 nan 0.000 0.492 224 K N 0.407 120.622 120.400 -0.309 0.000 3.160 224 K HA -0.212 4.093 4.320 -0.024 0.000 0.280 224 K C -0.605 175.890 176.600 -0.176 0.000 1.154 224 K CA 0.582 56.685 56.287 -0.307 0.000 0.822 224 K CB -1.413 30.942 32.500 -0.242 0.000 1.239 224 K HN 0.126 nan 8.250 nan 0.000 0.489 225 K N 1.499 121.788 120.400 -0.184 0.000 2.737 225 K HA 0.017 4.323 4.320 -0.024 0.000 0.251 225 K C 1.252 177.630 176.600 -0.370 0.000 1.280 225 K CA 0.516 56.589 56.287 -0.357 0.000 1.219 225 K CB -0.094 32.169 32.500 -0.395 0.000 1.587 225 K HN 0.274 nan 8.250 nan 0.000 0.279 226 T N -2.475 111.999 114.554 -0.133 0.000 3.160 226 T HA -0.105 4.230 4.350 -0.024 0.000 0.257 226 T C 1.375 176.160 174.700 0.142 0.000 1.147 226 T CA 0.229 62.381 62.100 0.087 0.000 1.064 226 T CB -0.464 68.479 68.868 0.125 0.000 0.949 226 T HN 0.529 nan 8.240 nan 0.000 0.526 227 Y N 0.350 120.753 120.300 0.172 0.000 2.490 227 Y HA 0.578 5.114 4.550 -0.024 0.000 0.281 227 Y C 0.455 176.434 175.900 0.131 0.000 1.174 227 Y CA -1.397 56.779 58.100 0.125 0.000 1.295 227 Y CB -0.645 37.862 38.460 0.079 0.000 1.062 227 Y HN 0.150 nan 8.280 nan 0.000 0.522 228 L N 1.051 122.217 121.223 -0.095 0.000 2.387 228 L HA 0.325 4.651 4.340 -0.024 0.000 0.266 228 L C -0.044 176.842 176.870 0.026 0.000 1.059 228 L CA -1.060 53.785 54.840 0.009 0.000 0.801 228 L CB 0.523 42.550 42.059 -0.052 0.000 1.223 228 L HN 0.040 nan 8.230 nan 0.000 0.456 229 N N 1.720 120.383 118.700 -0.062 0.000 2.503 229 N HA 0.155 4.880 4.740 -0.024 0.000 0.267 229 N C -1.704 173.535 175.510 -0.450 0.000 1.214 229 N CA -1.370 51.551 53.050 -0.215 0.000 0.959 229 N CB 0.777 39.161 38.487 -0.171 0.000 1.142 229 N HN 0.375 nan 8.380 nan 0.000 0.455 230 P HA 0.024 nan 4.420 nan 0.000 0.240 230 P C 0.703 177.640 177.300 -0.604 0.000 1.190 230 P CA 0.633 63.290 63.100 -0.739 0.000 0.781 230 P CB 0.086 31.231 31.700 -0.926 0.000 0.931 231 W N 1.865 123.097 121.300 -0.113 0.000 2.321 231 W HA -0.108 4.537 4.660 -0.025 0.000 0.306 231 W C 2.498 178.989 176.519 -0.047 0.000 1.217 231 W CA 0.928 58.230 57.345 -0.073 0.000 1.257 231 W CB -1.181 28.298 29.460 0.032 0.000 1.145 231 W HN -0.033 nan 8.180 nan 0.000 0.509 232 K N 1.380 121.848 120.400 0.113 0.000 2.211 232 K HA -0.197 4.109 4.320 -0.024 0.000 0.204 232 K C 1.623 178.237 176.600 0.023 0.000 1.047 232 K CA 1.491 57.828 56.287 0.084 0.000 0.935 232 K CB -0.158 32.384 32.500 0.069 0.000 0.728 232 K HN 0.094 nan 8.250 nan 0.000 0.452 233 K N 0.031 120.407 120.400 -0.041 0.000 2.418 233 K HA 0.088 4.394 4.320 -0.024 0.000 0.195 233 K C 0.118 176.676 176.600 -0.069 0.000 1.035 233 K CA 0.273 56.520 56.287 -0.067 0.000 1.003 233 K CB 0.257 32.685 32.500 -0.120 0.000 0.793 233 K HN 0.173 nan 8.250 nan 0.000 0.494 234 I N 1.677 122.214 120.570 -0.054 0.000 2.353 234 I HA 0.052 4.208 4.170 -0.024 0.000 0.293 234 I C 0.064 176.148 176.117 -0.055 0.000 0.992 234 I CA -0.925 60.326 61.300 -0.081 0.000 1.268 234 I CB 1.181 39.127 38.000 -0.089 0.000 1.387 234 I HN -0.007 nan 8.210 nan 0.000 0.478 235 D N 3.445 123.791 120.400 -0.090 0.000 2.419 235 D HA -0.057 4.569 4.640 -0.024 0.000 0.236 235 D C 1.402 177.668 176.300 -0.057 0.000 1.165 235 D CA 0.359 54.326 54.000 -0.056 0.000 0.882 235 D CB 1.071 41.844 40.800 -0.045 0.000 1.201 235 D HN 0.608 nan 8.370 nan 0.000 0.443 236 S N 2.146 117.844 115.700 -0.003 0.000 2.383 236 S HA -0.245 4.211 4.470 -0.024 0.000 0.229 236 S C 1.986 176.590 174.600 0.007 0.000 1.030 236 S CA 0.993 59.206 58.200 0.022 0.000 1.002 236 S CB -0.649 62.575 63.200 0.041 0.000 0.829 236 S HN 0.554 nan 8.310 nan 0.000 0.467 237 A N 3.439 126.259 122.820 0.001 0.000 1.845 237 A HA 0.071 4.377 4.320 -0.024 0.000 0.215 237 A C 0.487 178.001 177.584 -0.117 0.000 1.195 237 A CA 1.450 53.515 52.037 0.047 0.000 0.616 237 A CB -1.689 17.441 19.000 0.217 0.000 0.832 237 A HN 0.612 nan 8.150 nan 0.000 0.443 238 P HA -0.094 nan 4.420 nan 0.000 0.221 238 P C 1.564 178.611 177.300 -0.422 0.000 1.150 238 P CA 0.766 63.287 63.100 -0.966 0.000 0.800 238 P CB -0.125 30.581 31.700 -1.657 0.000 0.787 239 L N 0.298 121.388 121.223 -0.221 0.000 2.131 239 L HA -0.034 4.292 4.340 -0.024 0.000 0.210 239 L C 2.445 179.362 176.870 0.078 0.000 1.092 239 L CA 1.754 56.565 54.840 -0.048 0.000 0.759 239 L CB -1.466 40.623 42.059 0.050 0.000 0.903 239 L HN -0.100 nan 8.230 nan 0.000 0.435 240 A N -0.900 121.979 122.820 0.098 0.000 1.930 240 A HA -0.168 4.137 4.320 -0.024 0.000 0.217 240 A C 2.187 179.857 177.584 0.142 0.000 1.175 240 A CA 1.699 53.836 52.037 0.165 0.000 0.627 240 A CB -0.840 18.224 19.000 0.107 0.000 0.815 240 A HN 0.458 nan 8.150 nan 0.000 0.443 241 L N -0.231 121.039 121.223 0.078 0.000 2.056 241 L HA -0.049 4.276 4.340 -0.024 0.000 0.207 241 L C 2.197 179.097 176.870 0.050 0.000 1.078 241 L CA 1.608 56.502 54.840 0.091 0.000 0.749 241 L CB -0.547 41.575 42.059 0.106 0.000 0.901 241 L HN 0.379 nan 8.230 nan 0.000 0.433 242 L N -1.079 120.123 121.223 -0.035 0.000 2.127 242 L HA -0.238 4.088 4.340 -0.024 0.000 0.211 242 L C 2.617 179.539 176.870 0.087 0.000 1.089 242 L CA 0.987 55.787 54.840 -0.067 0.000 0.757 242 L CB -0.921 41.040 42.059 -0.163 0.000 0.899 242 L HN 0.420 nan 8.230 nan 0.000 0.434 243 H N 0.465 119.640 119.070 0.174 0.000 2.456 243 H HA -0.121 4.421 4.556 -0.024 0.000 0.296 243 H C 2.067 177.462 175.328 0.112 0.000 1.079 243 H CA 1.268 57.406 56.048 0.150 0.000 1.322 243 H CB 0.214 29.958 29.762 -0.029 0.000 1.388 243 H HN 0.381 nan 8.280 nan 0.000 0.538 244 K N -0.206 120.316 120.400 0.203 0.000 2.262 244 K HA 0.070 4.375 4.320 -0.024 0.000 0.200 244 K C 2.133 178.826 176.600 0.156 0.000 1.049 244 K CA 0.330 56.709 56.287 0.155 0.000 0.979 244 K CB 0.578 33.156 32.500 0.128 0.000 0.773 244 K HN 0.169 nan 8.250 nan 0.000 0.474 245 I N 0.922 121.570 120.570 0.130 0.000 2.339 245 I HA -0.130 4.026 4.170 -0.024 0.000 0.245 245 I C 1.013 177.171 176.117 0.069 0.000 1.096 245 I CA 0.766 62.129 61.300 0.105 0.000 1.408 245 I CB 0.133 38.162 38.000 0.049 0.000 1.092 245 I HN 0.001 nan 8.210 nan 0.000 0.423 246 L N 2.400 123.611 121.223 -0.021 0.000 2.727 246 L HA 0.184 4.510 4.340 -0.024 0.000 0.237 246 L C -0.548 176.586 176.870 0.439 0.000 1.370 246 L CA -0.292 54.427 54.840 -0.201 0.000 1.248 246 L CB -0.376 41.445 42.059 -0.396 0.000 1.556 246 L HN -0.037 nan 8.230 nan 0.000 0.420 247 V N 0.531 120.739 119.914 0.490 0.000 2.394 247 V HA 0.046 4.151 4.120 -0.024 0.000 0.282 247 V C 1.320 177.739 176.094 0.541 0.000 1.031 247 V CA -0.294 62.268 62.300 0.436 0.000 0.881 247 V CB 1.884 33.866 31.823 0.266 0.000 0.982 247 V HN 0.536 nan 8.190 nan 0.000 0.451 248 E N 4.398 124.853 120.200 0.426 0.000 2.058 248 E HA -0.221 4.114 4.350 -0.024 0.000 0.194 248 E C 1.155 177.842 176.600 0.145 0.000 0.997 248 E CA 1.100 57.679 56.400 0.297 0.000 0.801 248 E CB 0.068 29.897 29.700 0.215 0.000 0.746 248 E HN 0.722 nan 8.360 nan 0.000 0.450 249 N N 1.001 119.779 118.700 0.131 0.000 2.405 249 N HA 0.006 4.731 4.740 -0.024 0.000 0.260 249 N C -1.863 173.712 175.510 0.108 0.000 1.152 249 N CA -1.714 51.389 53.050 0.088 0.000 0.948 249 N CB 1.320 39.849 38.487 0.071 0.000 1.111 249 N HN 0.027 nan 8.380 nan 0.000 0.485 250 P HA -0.067 nan 4.420 nan 0.000 0.222 250 P C 0.655 178.009 177.300 0.090 0.000 1.147 250 P CA 0.877 64.041 63.100 0.107 0.000 0.790 250 P CB 0.357 32.112 31.700 0.092 0.000 0.780 251 S N -0.299 115.446 115.700 0.074 0.000 2.489 251 S HA 0.102 4.557 4.470 -0.024 0.000 0.228 251 S C 1.971 176.598 174.600 0.045 0.000 0.995 251 S CA 0.927 59.153 58.200 0.044 0.000 0.934 251 S CB -0.385 62.842 63.200 0.045 0.000 0.771 251 S HN 0.228 nan 8.310 nan 0.000 0.522 252 A N 0.923 123.783 122.820 0.066 0.000 2.252 252 A HA 0.273 4.578 4.320 -0.024 0.000 0.213 252 A C 1.017 178.655 177.584 0.090 0.000 1.188 252 A CA -0.264 51.813 52.037 0.067 0.000 0.863 252 A CB -0.025 19.013 19.000 0.064 0.000 0.893 252 A HN 0.331 nan 8.150 nan 0.000 0.495 253 R N 0.432 121.004 120.500 0.120 0.000 2.679 253 R HA 0.267 4.593 4.340 -0.024 0.000 0.268 253 R C -0.061 176.313 176.300 0.123 0.000 1.044 253 R CA -0.225 55.969 56.100 0.157 0.000 1.105 253 R CB 0.200 30.627 30.300 0.212 0.000 0.989 253 R HN 0.428 nan 8.270 nan 0.000 0.447 254 I N 3.250 123.897 120.570 0.129 0.000 2.752 254 I HA -0.044 4.111 4.170 -0.024 0.000 0.287 254 I C 0.375 176.554 176.117 0.104 0.000 1.188 254 I CA 0.444 61.807 61.300 0.105 0.000 1.427 254 I CB 0.827 38.894 38.000 0.111 0.000 1.365 254 I HN 0.818 nan 8.210 nan 0.000 0.585 255 T N 4.196 118.796 114.554 0.077 0.000 2.912 255 T HA 0.371 4.706 4.350 -0.024 0.000 0.280 255 T C 1.346 176.085 174.700 0.065 0.000 0.989 255 T CA -0.704 61.439 62.100 0.072 0.000 0.995 255 T CB 1.389 70.287 68.868 0.050 0.000 1.077 255 T HN 0.534 nan 8.240 nan 0.000 0.531 256 I N 0.804 121.415 120.570 0.068 0.000 2.208 256 I HA -0.047 4.108 4.170 -0.024 0.000 0.245 256 I C -0.734 175.374 176.117 -0.015 0.000 1.097 256 I CA 0.880 62.197 61.300 0.029 0.000 1.363 256 I CB -1.354 36.669 38.000 0.039 0.000 1.051 256 I HN 0.503 nan 8.210 nan 0.000 0.413 257 P HA -0.147 nan 4.420 nan 0.000 0.218 257 P C 0.957 178.245 177.300 -0.020 0.000 1.148 257 P CA 1.447 64.544 63.100 -0.006 0.000 0.822 257 P CB -0.010 31.700 31.700 0.016 0.000 0.784 258 D N -1.365 119.033 120.400 -0.003 0.000 2.249 258 D HA 0.016 4.642 4.640 -0.024 0.000 0.205 258 D C 1.957 178.248 176.300 -0.014 0.000 0.962 258 D CA 0.583 54.586 54.000 0.005 0.000 0.860 258 D CB -0.387 40.431 40.800 0.030 0.000 0.955 258 D HN 0.187 nan 8.370 nan 0.000 0.505 259 I N 0.943 121.491 120.570 -0.038 0.000 2.286 259 I HA -0.235 3.921 4.170 -0.024 0.000 0.248 259 I C 2.027 177.926 176.117 -0.365 0.000 1.115 259 I CA 1.081 62.334 61.300 -0.078 0.000 1.392 259 I CB -0.067 37.926 38.000 -0.011 0.000 1.065 259 I HN -0.110 nan 8.210 nan 0.000 0.418 260 K N 0.789 120.940 120.400 -0.414 0.000 2.442 260 K HA -0.121 4.185 4.320 -0.024 0.000 0.198 260 K C 1.483 178.000 176.600 -0.138 0.000 1.042 260 K CA 0.872 56.860 56.287 -0.498 0.000 0.958 260 K CB 0.027 32.398 32.500 -0.215 0.000 0.766 260 K HN 0.347 nan 8.250 nan 0.000 0.474 261 K N 0.640 121.004 120.400 -0.059 0.000 2.358 261 K HA 0.017 4.323 4.320 -0.024 0.000 0.197 261 K C -0.103 176.547 176.600 0.084 0.000 1.025 261 K CA -0.125 56.182 56.287 0.034 0.000 1.104 261 K CB 0.311 32.827 32.500 0.028 0.000 0.855 261 K HN 0.116 nan 8.250 nan 0.000 0.531 262 D N 1.117 121.582 120.400 0.108 0.000 2.399 262 D HA -0.036 4.589 4.640 -0.024 0.000 0.241 262 D C 1.226 177.666 176.300 0.234 0.000 1.133 262 D CA -0.013 54.098 54.000 0.184 0.000 0.890 262 D CB 1.001 41.946 40.800 0.242 0.000 1.201 262 D HN -0.044 nan 8.370 nan 0.000 0.432 263 R N 2.757 123.382 120.500 0.209 0.000 2.080 263 R HA -0.172 4.153 4.340 -0.024 0.000 0.236 263 R C 1.754 178.201 176.300 0.245 0.000 1.137 263 R CA 1.632 57.848 56.100 0.194 0.000 0.943 263 R CB -0.432 29.966 30.300 0.164 0.000 0.846 263 R HN 0.795 nan 8.270 nan 0.000 0.431 264 W N 0.343 121.718 121.300 0.124 0.000 2.358 264 W HA -0.245 4.400 4.660 -0.025 0.000 0.303 264 W C 1.860 178.481 176.519 0.169 0.000 1.208 264 W CA 1.631 59.040 57.345 0.106 0.000 1.274 264 W CB -0.675 28.822 29.460 0.062 0.000 1.138 264 W HN 0.207 nan 8.180 nan 0.000 0.515 265 Y N 1.394 121.765 120.300 0.118 0.000 2.241 265 Y HA -0.268 4.267 4.550 -0.025 0.000 0.286 265 Y C 1.834 177.742 175.900 0.012 0.000 1.166 265 Y CA 2.360 60.483 58.100 0.040 0.000 1.203 265 Y CB -0.514 38.098 38.460 0.253 0.000 0.977 265 Y HN -0.052 nan 8.280 nan 0.000 0.529 266 N N 0.437 119.225 118.700 0.146 0.000 2.235 266 N HA 0.007 4.732 4.740 -0.024 0.000 0.209 266 N C -0.303 175.188 175.510 -0.031 0.000 1.122 266 N CA 0.080 53.163 53.050 0.055 0.000 0.845 266 N CB 0.190 38.744 38.487 0.111 0.000 1.004 266 N HN 0.245 nan 8.380 nan 0.000 0.499 267 K N 2.426 122.758 120.400 -0.114 0.000 2.297 267 K HA 0.217 4.522 4.320 -0.024 0.000 0.286 267 K C -2.573 173.951 176.600 -0.128 0.000 1.053 267 K CA -1.480 54.748 56.287 -0.098 0.000 0.940 267 K CB 0.816 33.260 32.500 -0.093 0.000 1.019 267 K HN -0.174 nan 8.250 nan 0.000 0.475 268 P HA 0.124 nan 4.420 nan 0.000 0.276 268 P C -1.054 176.206 177.300 -0.066 0.000 1.243 268 P CA 0.057 63.118 63.100 -0.065 0.000 0.768 268 P CB 0.588 32.267 31.700 -0.036 0.000 0.856 269 L N 2.994 124.166 121.223 -0.085 0.000 2.350 269 L HA 0.749 5.075 4.340 -0.024 0.000 0.260 269 L C -0.021 176.813 176.870 -0.060 0.000 1.015 269 L CA -0.861 53.939 54.840 -0.066 0.000 0.821 269 L CB 2.634 44.639 42.059 -0.090 0.000 1.370 269 L HN 0.319 nan 8.230 nan 0.000 0.416 270 K N 1.194 121.569 120.400 -0.041 0.000 2.622 270 K HA 0.340 4.645 4.320 -0.024 0.000 0.273 270 K C -1.674 174.909 176.600 -0.027 0.000 0.957 270 K CA -0.875 55.387 56.287 -0.041 0.000 0.861 270 K CB 1.976 34.454 32.500 -0.036 0.000 1.405 270 K HN 0.474 nan 8.250 nan 0.000 0.406 271 K N 1.052 121.434 120.400 -0.030 0.000 2.187 271 K HA 0.494 4.800 4.320 -0.024 0.000 0.247 271 K C 0.473 177.064 176.600 -0.014 0.000 1.019 271 K CA 0.023 56.297 56.287 -0.021 0.000 0.893 271 K CB 0.745 33.230 32.500 -0.024 0.000 1.025 271 K HN 0.853 nan 8.250 nan 0.000 0.500 272 G N 0.000 108.794 108.800 -0.009 0.000 5.446 272 G HA2 0.000 3.945 3.960 -0.024 0.000 0.244 272 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 272 G CA 0.000 nan 45.100 nan 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925