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 2vg2_1_C DATA FIRST_RESID 14 DATA SEQUENCE PQLPPAPDDY PTFPDTSTWP VVFPELPAAP YGGPCRPPQH TSKAAAPRIP DATA SEQUENCE ADRLPNHVAI VMDGNGRWAT QRGLARTEGH KMGEAVVIDI ACGAIELGIK DATA SEQUENCE WLSLYAFSTE NWKRSPEEVR FLMGFNRDVV RRRRDTLKKL GVRIRWVGSR DATA SEQUENCE PRLWRSVINE LAVAEEMTKS NDVITINYCV NYGGRTEITE ATREIAREVA DATA SEQUENCE AGRLNPERIT ESTIARHLQR PDIPDVDLFL RTSGEQRSSN FMLWQAAYAE DATA SEQUENCE YIFQDKLWPD YDRRDLWAAC EEYASRTRRF GSA 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.284 177.300 -0.027 0.000 1.155 14 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 14 P CB 0.000 31.701 31.700 0.002 0.000 0.726 15 Q N 0.721 120.491 119.800 -0.050 0.000 2.368 15 Q HA 0.406 4.743 4.340 -0.004 0.000 0.237 15 Q C 0.502 176.465 176.000 -0.061 0.000 0.987 15 Q CA -0.023 55.736 55.803 -0.073 0.000 0.896 15 Q CB 0.624 29.285 28.738 -0.128 0.000 1.241 15 Q HN 0.329 nan 8.270 nan 0.000 0.485 16 L N 3.546 124.733 121.223 -0.059 0.000 2.456 16 L HA 0.225 4.562 4.340 -0.004 0.000 0.272 16 L C -1.775 175.050 176.870 -0.074 0.000 1.189 16 L CA -1.705 53.101 54.840 -0.058 0.000 0.846 16 L CB -0.145 41.886 42.059 -0.048 0.000 1.111 16 L HN 0.486 nan 8.230 nan 0.000 0.475 17 P HA 0.194 nan 4.420 nan 0.000 0.274 17 P C -2.517 174.740 177.300 -0.073 0.000 1.237 17 P CA -1.380 61.679 63.100 -0.069 0.000 0.793 17 P CB -0.419 31.247 31.700 -0.057 0.000 0.977 18 P HA 0.045 nan 4.420 nan 0.000 0.264 18 P C -0.185 177.087 177.300 -0.047 0.000 1.183 18 P CA 0.168 63.242 63.100 -0.044 0.000 0.763 18 P CB 0.169 31.853 31.700 -0.028 0.000 0.807 19 A N 5.890 128.686 122.820 -0.039 0.000 2.425 19 A HA 0.394 4.711 4.320 -0.004 0.000 0.242 19 A C -1.734 175.844 177.584 -0.010 0.000 1.077 19 A CA -1.013 50.975 52.037 -0.081 0.000 0.781 19 A CB -1.269 17.698 19.000 -0.056 0.000 1.020 19 A HN 0.462 nan 8.150 nan 0.000 0.494 20 P HA 0.047 nan 4.420 nan 0.000 0.268 20 P C -0.070 177.284 177.300 0.089 0.000 1.208 20 P CA 0.119 63.247 63.100 0.046 0.000 0.777 20 P CB 0.460 32.197 31.700 0.061 0.000 0.875 21 D N -0.018 120.421 120.400 0.064 0.000 2.309 21 D HA -0.179 4.459 4.640 -0.004 0.000 0.212 21 D C 1.287 177.628 176.300 0.069 0.000 0.968 21 D CA 1.037 55.075 54.000 0.063 0.000 0.882 21 D CB -0.079 40.746 40.800 0.041 0.000 0.918 21 D HN 0.334 nan 8.370 nan 0.000 0.503 22 D N -1.307 119.141 120.400 0.080 0.000 2.348 22 D HA -0.121 4.517 4.640 -0.004 0.000 0.211 22 D C -0.168 176.183 176.300 0.084 0.000 0.998 22 D CA -0.080 53.959 54.000 0.065 0.000 0.873 22 D CB 0.169 41.002 40.800 0.054 0.000 0.925 22 D HN 0.237 nan 8.370 nan 0.000 0.524 23 Y N 1.703 122.003 120.300 0.001 0.000 2.497 23 Y HA 0.151 4.699 4.550 -0.004 0.000 0.334 23 Y C -1.962 173.932 175.900 -0.010 0.000 1.199 23 Y CA -1.672 56.427 58.100 -0.001 0.000 1.425 23 Y CB 0.428 38.893 38.460 0.010 0.000 1.291 23 Y HN -0.080 nan 8.280 nan 0.000 0.562 24 P HA 0.054 nan 4.420 nan 0.000 0.268 24 P C -0.871 176.353 177.300 -0.127 0.000 1.208 24 P CA 0.072 62.989 63.100 -0.304 0.000 0.777 24 P CB 0.483 31.919 31.700 -0.440 0.000 0.875 25 T N -0.757 113.746 114.554 -0.086 0.000 2.942 25 T HA 0.793 5.141 4.350 -0.004 0.000 0.289 25 T C -1.188 173.510 174.700 -0.004 0.000 1.044 25 T CA -0.725 61.361 62.100 -0.023 0.000 1.023 25 T CB 1.033 69.871 68.868 -0.050 0.000 1.123 25 T HN 0.287 nan 8.240 nan 0.000 0.512 26 F N 1.697 121.550 119.950 -0.163 0.000 2.672 26 F HA 0.593 5.117 4.527 -0.004 0.000 0.311 26 F C -2.922 172.797 175.800 -0.135 0.000 1.113 26 F CA -1.896 56.008 58.000 -0.161 0.000 0.996 26 F CB 2.306 41.196 39.000 -0.185 0.000 1.286 26 F HN 0.502 nan 8.300 nan 0.000 0.441 27 P HA 0.207 nan 4.420 nan 0.000 0.290 27 P C -1.637 175.311 177.300 -0.587 0.000 1.275 27 P CA -0.143 62.209 63.100 -1.246 0.000 0.841 27 P CB 1.713 32.756 31.700 -1.094 0.000 1.042 28 D N 1.968 122.079 120.400 -0.482 0.000 2.443 28 D HA 0.107 4.744 4.640 -0.004 0.000 0.221 28 D C 0.762 176.948 176.300 -0.190 0.000 1.097 28 D CA -0.222 53.626 54.000 -0.253 0.000 0.865 28 D CB 0.388 41.084 40.800 -0.173 0.000 1.034 28 D HN 0.239 nan 8.370 nan 0.000 0.511 29 T N -0.358 114.113 114.554 -0.138 0.000 3.219 29 T HA -0.030 4.317 4.350 -0.004 0.000 0.249 29 T C 1.430 176.136 174.700 0.010 0.000 1.099 29 T CA 0.195 62.263 62.100 -0.053 0.000 0.988 29 T CB -0.316 68.533 68.868 -0.033 0.000 0.999 29 T HN 0.194 nan 8.240 nan 0.000 0.550 30 S N 0.930 116.625 115.700 -0.009 0.000 2.607 30 S HA 0.108 4.576 4.470 -0.004 0.000 0.224 30 S C 0.953 175.581 174.600 0.046 0.000 0.969 30 S CA 0.128 58.338 58.200 0.016 0.000 0.927 30 S CB -0.709 62.489 63.200 -0.003 0.000 0.772 30 S HN 0.842 nan 8.310 nan 0.000 0.533 31 T N -3.140 111.452 114.554 0.063 0.000 2.841 31 T HA 0.634 4.982 4.350 -0.004 0.000 0.296 31 T C -1.856 172.961 174.700 0.195 0.000 1.166 31 T CA -0.965 61.200 62.100 0.108 0.000 1.007 31 T CB 1.300 70.204 68.868 0.060 0.000 1.253 31 T HN 0.430 nan 8.240 nan 0.000 0.511 32 W N 1.965 123.290 121.300 0.041 0.000 2.957 32 W HA 0.618 5.276 4.660 -0.005 0.000 0.336 32 W C -2.548 174.021 176.519 0.082 0.000 1.087 32 W CA -1.571 55.813 57.345 0.065 0.000 1.235 32 W CB 0.940 30.444 29.460 0.073 0.000 1.399 32 W HN 0.815 nan 8.180 nan 0.000 0.480 33 P HA 0.192 nan 4.420 nan 0.000 0.270 33 P C -0.905 176.133 177.300 -0.436 0.000 1.223 33 P CA -0.443 61.906 63.100 -1.251 0.000 0.785 33 P CB 0.476 31.574 31.700 -1.003 0.000 0.923 34 V N 2.049 121.789 119.914 -0.289 0.000 2.485 34 V HA -0.002 4.116 4.120 -0.004 0.000 0.287 34 V C 0.438 176.546 176.094 0.023 0.000 1.022 34 V CA -0.242 62.004 62.300 -0.090 0.000 1.067 34 V CB 0.759 32.518 31.823 -0.106 0.000 0.967 34 V HN 0.250 nan 8.190 nan 0.000 0.479 35 V N 6.837 126.767 119.914 0.026 0.000 2.508 35 V HA 0.138 4.256 4.120 -0.004 0.000 0.281 35 V C -0.009 176.220 176.094 0.226 0.000 1.041 35 V CA -0.086 62.269 62.300 0.092 0.000 1.016 35 V CB 0.663 32.507 31.823 0.035 0.000 0.984 35 V HN 0.658 nan 8.190 nan 0.000 0.478 36 F N 8.550 128.581 119.950 0.135 0.000 2.420 36 F HA 0.508 5.033 4.527 -0.005 0.000 0.352 36 F C -1.355 174.482 175.800 0.062 0.000 1.108 36 F CA -2.225 55.867 58.000 0.153 0.000 1.162 36 F CB 0.967 39.969 39.000 0.003 0.000 1.118 36 F HN 0.391 nan 8.300 nan 0.000 0.510 37 P HA 0.079 nan 4.420 nan 0.000 0.275 37 P C -1.362 175.885 177.300 -0.089 0.000 1.228 37 P CA -0.421 62.568 63.100 -0.184 0.000 0.786 37 P CB 0.687 32.222 31.700 -0.275 0.000 0.927 38 E N 2.324 122.504 120.200 -0.035 0.000 2.384 38 E HA 0.285 4.633 4.350 -0.004 0.000 0.266 38 E C -0.544 176.008 176.600 -0.079 0.000 1.012 38 E CA -0.475 55.920 56.400 -0.008 0.000 0.901 38 E CB 0.246 29.940 29.700 -0.010 0.000 0.967 38 E HN 0.339 nan 8.360 nan 0.000 0.435 39 L N 3.125 124.327 121.223 -0.035 0.000 2.330 39 L HA 0.494 4.831 4.340 -0.004 0.000 0.271 39 L C -1.823 175.033 176.870 -0.022 0.000 1.013 39 L CA -2.383 52.406 54.840 -0.085 0.000 0.816 39 L CB 1.075 43.148 42.059 0.023 0.000 1.287 39 L HN 0.577 nan 8.230 nan 0.000 0.435 40 P HA 0.287 nan 4.420 nan 0.000 0.288 40 P C -1.104 176.240 177.300 0.074 0.000 1.291 40 P CA -0.532 62.596 63.100 0.047 0.000 0.766 40 P CB 0.384 32.139 31.700 0.091 0.000 1.242 41 A N -0.490 122.362 122.820 0.054 0.000 2.312 41 A HA 0.645 4.962 4.320 -0.004 0.000 0.326 41 A C 0.061 177.668 177.584 0.038 0.000 1.172 41 A CA -0.374 51.687 52.037 0.040 0.000 0.821 41 A CB 0.353 19.360 19.000 0.011 0.000 1.166 41 A HN 0.607 nan 8.150 nan 0.000 0.493 42 A N 2.591 125.433 122.820 0.037 0.000 2.327 42 A HA 0.639 4.957 4.320 -0.004 0.000 0.255 42 A C -2.125 175.459 177.584 0.001 0.000 1.099 42 A CA -1.247 50.806 52.037 0.027 0.000 0.801 42 A CB -0.501 18.521 19.000 0.037 0.000 1.062 42 A HN 0.669 nan 8.150 nan 0.000 0.496 43 P HA 0.219 nan 4.420 nan 0.000 0.273 43 P C -0.197 177.136 177.300 0.056 0.000 1.319 43 P CA 0.269 63.351 63.100 -0.029 0.000 0.885 43 P CB -0.082 31.616 31.700 -0.003 0.000 1.015 44 Y N 3.030 123.333 120.300 0.005 0.000 2.729 44 Y HA -0.444 4.103 4.550 -0.004 0.000 0.477 44 Y C 2.064 177.966 175.900 0.003 0.000 1.073 44 Y CA 2.297 60.400 58.100 0.003 0.000 2.953 44 Y CB -2.294 36.167 38.460 0.001 0.000 1.086 44 Y HN 0.711 nan 8.280 nan 0.000 0.604 45 G N -1.033 107.888 108.800 0.203 0.000 2.602 45 G HA2 0.044 4.002 3.960 -0.004 0.000 0.317 45 G HA3 0.044 4.002 3.960 -0.004 0.000 0.317 45 G C 0.983 175.924 174.900 0.068 0.000 1.327 45 G CA 1.871 47.029 45.100 0.097 0.000 0.971 45 G HN 1.750 nan 8.290 nan 0.000 0.540 46 G N -1.160 107.666 108.800 0.044 0.000 3.125 46 G HA2 0.553 4.511 3.960 -0.004 0.000 0.136 46 G HA3 0.553 4.511 3.960 -0.004 0.000 0.136 46 G C -2.423 172.491 174.900 0.025 0.000 1.411 46 G CA 0.635 45.753 45.100 0.030 0.000 1.130 46 G HN 0.895 nan 8.290 nan 0.000 0.701 47 P HA 0.359 nan 4.420 nan 0.000 0.265 47 P C -0.155 177.167 177.300 0.036 0.000 1.193 47 P CA -0.194 62.915 63.100 0.016 0.000 0.765 47 P CB 0.575 32.277 31.700 0.004 0.000 0.823 48 C N 3.511 122.843 119.300 0.054 0.000 2.662 48 C HA 0.156 4.613 4.460 -0.004 0.000 0.420 48 C C 1.294 176.348 174.990 0.108 0.000 1.314 48 C CA -0.538 58.538 59.018 0.098 0.000 1.963 48 C CB -0.646 27.172 27.740 0.131 0.000 2.686 48 C HN 0.556 nan 8.230 nan 0.000 0.609 49 R N 4.194 124.764 120.500 0.117 0.000 2.449 49 R HA 0.120 4.458 4.340 -0.004 0.000 0.296 49 R C -2.055 174.367 176.300 0.204 0.000 1.047 49 R CA -0.664 55.476 56.100 0.066 0.000 1.018 49 R CB 0.417 30.635 30.300 -0.137 0.000 0.962 49 R HN 0.526 nan 8.270 nan 0.000 0.428 50 P HA 0.069 nan 4.420 nan 0.000 0.269 50 P C -2.579 174.918 177.300 0.328 0.000 1.215 50 P CA -1.205 62.035 63.100 0.233 0.000 0.780 50 P CB 0.003 31.805 31.700 0.171 0.000 0.898 51 P HA 0.024 nan 4.420 nan 0.000 0.268 51 P C -0.007 177.437 177.300 0.239 0.000 1.205 51 P CA 0.160 63.377 63.100 0.196 0.000 0.771 51 P CB 0.427 32.046 31.700 -0.135 0.000 0.858 52 Q N 2.004 121.977 119.800 0.289 0.000 2.471 52 Q HA 0.130 4.467 4.340 -0.004 0.000 0.223 52 Q C 0.282 176.420 176.000 0.229 0.000 1.045 52 Q CA -0.510 55.447 55.803 0.257 0.000 0.956 52 Q CB 0.364 29.244 28.738 0.237 0.000 1.249 52 Q HN 0.532 nan 8.270 nan 0.000 0.549 53 H N 0.447 119.603 119.070 0.143 0.000 2.771 53 H HA -0.015 4.539 4.556 -0.003 0.000 0.364 53 H C 0.403 175.762 175.328 0.052 0.000 1.133 53 H CA 0.799 56.893 56.048 0.076 0.000 1.423 53 H CB 1.145 30.911 29.762 0.007 0.000 1.425 53 H HN 0.862 nan 8.280 nan 0.000 0.606 54 T N 2.087 116.264 114.554 -0.628 0.000 2.653 54 T HA -0.264 4.083 4.350 -0.004 0.000 0.268 54 T C 2.157 176.753 174.700 -0.175 0.000 1.035 54 T CA 2.103 63.957 62.100 -0.410 0.000 1.154 54 T CB -0.431 68.131 68.868 -0.511 0.000 0.862 54 T HN 0.710 nan 8.240 nan 0.000 0.441 55 S N 1.143 116.814 115.700 -0.049 0.000 2.507 55 S HA -0.053 4.415 4.470 -0.004 0.000 0.235 55 S C 0.945 175.628 174.600 0.138 0.000 0.988 55 S CA 0.839 59.120 58.200 0.136 0.000 0.944 55 S CB -0.583 62.779 63.200 0.270 0.000 0.762 55 S HN 0.613 nan 8.310 nan 0.000 0.526 56 K N -0.114 120.378 120.400 0.153 0.000 3.209 56 K HA -0.157 4.160 4.320 -0.004 0.000 0.289 56 K C 0.221 176.929 176.600 0.181 0.000 1.191 56 K CA 0.404 56.781 56.287 0.150 0.000 0.851 56 K CB -2.595 29.962 32.500 0.094 0.000 1.242 56 K HN 0.668 nan 8.250 nan 0.000 0.480 57 A N 0.724 123.691 122.820 0.245 0.000 2.371 57 A HA 0.646 4.964 4.320 -0.004 0.000 0.257 57 A C 0.475 178.275 177.584 0.360 0.000 1.089 57 A CA 0.306 52.506 52.037 0.272 0.000 0.794 57 A CB 0.620 19.794 19.000 0.290 0.000 1.029 57 A HN 0.425 nan 8.150 nan 0.000 0.488 58 A N 1.062 124.000 122.820 0.196 0.000 2.320 58 A HA 0.734 5.052 4.320 -0.004 0.000 0.334 58 A C 0.555 177.868 177.584 -0.451 0.000 1.147 58 A CA -0.034 51.995 52.037 -0.013 0.000 0.820 58 A CB 0.578 19.549 19.000 -0.047 0.000 1.218 58 A HN 2.168 nan 8.150 nan 0.000 0.482 59 A N 2.690 124.962 122.820 -0.914 0.000 2.462 59 A HA 0.564 4.882 4.320 -0.004 0.000 0.243 59 A C -2.019 175.102 177.584 -0.772 0.000 1.076 59 A CA -0.955 50.114 52.037 -1.613 0.000 0.773 59 A CB -0.578 17.714 19.000 -1.180 0.000 1.010 59 A HN 0.655 nan 8.150 nan 0.000 0.493 60 P HA 0.179 nan 4.420 nan 0.000 0.275 60 P C -0.603 176.565 177.300 -0.219 0.000 1.228 60 P CA -0.381 62.550 63.100 -0.281 0.000 0.786 60 P CB 0.556 32.167 31.700 -0.148 0.000 0.927 61 R N 2.708 123.130 120.500 -0.131 0.000 2.325 61 R HA 0.352 4.689 4.340 -0.004 0.000 0.323 61 R C -0.352 175.915 176.300 -0.054 0.000 1.177 61 R CA -0.126 55.919 56.100 -0.091 0.000 1.018 61 R CB -0.819 29.441 30.300 -0.066 0.000 1.070 61 R HN 0.477 nan 8.270 nan 0.000 0.495 62 I N 6.899 127.441 120.570 -0.047 0.000 2.406 62 I HA 0.363 4.531 4.170 -0.004 0.000 0.290 62 I C -1.907 174.214 176.117 0.007 0.000 0.999 62 I CA -2.680 58.617 61.300 -0.005 0.000 1.124 62 I CB 2.024 40.035 38.000 0.019 0.000 1.289 62 I HN 0.441 nan 8.210 nan 0.000 0.441 63 P HA 0.059 nan 4.420 nan 0.000 0.269 63 P C 0.514 177.838 177.300 0.039 0.000 1.215 63 P CA -0.157 62.955 63.100 0.020 0.000 0.780 63 P CB 1.036 32.748 31.700 0.019 0.000 0.898 64 A N 2.943 125.783 122.820 0.034 0.000 1.917 64 A HA -0.240 4.078 4.320 -0.004 0.000 0.219 64 A C 1.581 179.205 177.584 0.067 0.000 1.182 64 A CA 2.322 54.388 52.037 0.047 0.000 0.633 64 A CB -1.428 17.594 19.000 0.035 0.000 0.819 64 A HN 0.663 nan 8.150 nan 0.000 0.448 65 D N -1.869 118.566 120.400 0.058 0.000 2.363 65 D HA -0.070 4.567 4.640 -0.004 0.000 0.220 65 D C 1.461 177.815 176.300 0.090 0.000 0.994 65 D CA 0.508 54.548 54.000 0.067 0.000 0.890 65 D CB -0.213 40.613 40.800 0.044 0.000 0.906 65 D HN 0.258 nan 8.370 nan 0.000 0.530 66 R N -0.538 120.022 120.500 0.100 0.000 2.437 66 R HA 0.294 4.632 4.340 -0.004 0.000 0.257 66 R C -0.069 176.391 176.300 0.267 0.000 0.927 66 R CA -0.559 55.619 56.100 0.129 0.000 1.078 66 R CB -0.040 30.302 30.300 0.069 0.000 1.161 66 R HN 0.215 nan 8.270 nan 0.000 0.529 67 L N 3.033 124.387 121.223 0.219 0.000 2.334 67 L HA 0.404 4.742 4.340 -0.004 0.000 0.277 67 L C -2.249 174.721 176.870 0.167 0.000 1.075 67 L CA -2.183 52.770 54.840 0.189 0.000 0.804 67 L CB 0.974 43.093 42.059 0.101 0.000 1.174 67 L HN -0.095 nan 8.230 nan 0.000 0.438 68 P HA 0.150 nan 4.420 nan 0.000 0.276 68 P C -0.403 176.886 177.300 -0.018 0.000 1.243 68 P CA -0.102 62.842 63.100 -0.259 0.000 0.768 68 P CB 0.720 32.027 31.700 -0.655 0.000 0.856 69 N N 2.554 121.290 118.700 0.061 0.000 2.142 69 N HA -0.171 4.567 4.740 -0.004 0.000 0.186 69 N C 0.104 175.759 175.510 0.242 0.000 1.023 69 N CA 1.222 54.361 53.050 0.148 0.000 0.852 69 N CB -0.135 38.431 38.487 0.133 0.000 0.998 69 N HN 0.613 nan 8.380 nan 0.000 0.424 70 H N -0.564 118.527 119.070 0.035 0.000 2.727 70 H HA 0.460 5.013 4.556 -0.004 0.000 0.330 70 H C -1.467 173.847 175.328 -0.024 0.000 0.986 70 H CA -0.990 55.092 56.048 0.056 0.000 1.251 70 H CB 1.026 30.758 29.762 -0.049 0.000 1.493 70 H HN -0.181 nan 8.280 nan 0.000 0.515 71 V N 4.056 124.090 119.914 0.200 0.000 2.435 71 V HA 0.558 4.676 4.120 -0.004 0.000 0.290 71 V C -0.004 176.074 176.094 -0.027 0.000 1.030 71 V CA -0.594 61.703 62.300 -0.006 0.000 0.881 71 V CB 1.215 33.062 31.823 0.038 0.000 0.983 71 V HN 0.870 nan 8.190 nan 0.000 0.445 72 A N 6.281 128.965 122.820 -0.226 0.000 2.318 72 A HA 0.896 5.213 4.320 -0.004 0.000 0.324 72 A C -0.741 176.679 177.584 -0.274 0.000 1.170 72 A CA -0.499 51.390 52.037 -0.246 0.000 0.810 72 A CB 0.621 19.307 19.000 -0.524 0.000 1.198 72 A HN 0.770 nan 8.150 nan 0.000 0.484 73 I N 2.745 123.240 120.570 -0.125 0.000 2.418 73 I HA 0.284 4.452 4.170 -0.004 0.000 0.287 73 I C -0.751 175.141 176.117 -0.375 0.000 1.008 73 I CA -0.898 60.257 61.300 -0.242 0.000 1.104 73 I CB 2.135 40.027 38.000 -0.180 0.000 1.264 73 I HN 0.281 nan 8.210 nan 0.000 0.438 74 V N 7.112 126.802 119.914 -0.372 0.000 2.353 74 V HA 0.259 4.377 4.120 -0.004 0.000 0.264 74 V C 0.437 176.285 176.094 -0.410 0.000 1.049 74 V CA -0.290 61.806 62.300 -0.339 0.000 0.896 74 V CB 0.786 32.585 31.823 -0.040 0.000 1.025 74 V HN 0.658 nan 8.190 nan 0.000 0.475 75 M N 4.679 123.878 119.600 -0.667 0.000 2.557 75 M HA 0.314 4.791 4.480 -0.004 0.000 0.328 75 M C -0.408 175.582 176.300 -0.517 0.000 1.423 75 M CA 0.233 54.910 55.300 -1.038 0.000 1.418 75 M CB -0.038 31.500 32.600 -1.770 0.000 1.381 75 M HN 0.500 nan 8.290 nan 0.000 0.467 76 D N 1.242 121.517 120.400 -0.209 0.000 2.342 76 D HA 0.631 5.269 4.640 -0.004 0.000 0.243 76 D C 0.705 177.042 176.300 0.061 0.000 1.019 76 D CA 0.378 54.337 54.000 -0.068 0.000 0.864 76 D CB 1.844 42.627 40.800 -0.029 0.000 1.315 76 D HN 0.718 nan 8.370 nan 0.000 0.468 77 G N 3.113 111.944 108.800 0.052 0.000 2.168 77 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.197 77 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.197 77 G C 1.080 176.043 174.900 0.106 0.000 0.997 77 G CA 0.196 45.354 45.100 0.097 0.000 0.658 77 G HN 0.482 nan 8.290 nan 0.000 0.513 78 N N 1.061 119.785 118.700 0.041 0.000 2.043 78 N HA -0.105 4.632 4.740 -0.004 0.000 0.193 78 N C 2.401 177.848 175.510 -0.106 0.000 1.037 78 N CA 2.192 55.201 53.050 -0.068 0.000 0.851 78 N CB -0.863 37.487 38.487 -0.229 0.000 1.027 78 N HN 0.599 nan 8.380 nan 0.000 0.422 79 G N 1.517 110.208 108.800 -0.180 0.000 2.422 79 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 79 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 79 G C 1.637 176.525 174.900 -0.019 0.000 1.146 79 G CA 0.404 45.424 45.100 -0.133 0.000 0.769 79 G HN 0.227 nan 8.290 nan 0.000 0.547 80 R N -0.708 119.808 120.500 0.027 0.000 2.090 80 R HA -0.043 4.295 4.340 -0.004 0.000 0.228 80 R C 2.146 178.490 176.300 0.074 0.000 1.110 80 R CA 0.843 56.965 56.100 0.037 0.000 0.973 80 R CB -0.859 29.466 30.300 0.042 0.000 0.869 80 R HN 0.586 nan 8.270 nan 0.000 0.440 81 W N 1.956 123.223 121.300 -0.055 0.000 2.321 81 W HA -0.255 4.403 4.660 -0.004 0.000 0.306 81 W C 2.244 178.720 176.519 -0.072 0.000 1.217 81 W CA 2.503 59.819 57.345 -0.047 0.000 1.257 81 W CB -0.156 29.284 29.460 -0.032 0.000 1.145 81 W HN 0.151 nan 8.180 nan 0.000 0.509 82 A N -0.617 122.320 122.820 0.197 0.000 1.872 82 A HA -0.134 4.184 4.320 -0.004 0.000 0.214 82 A C 1.893 179.402 177.584 -0.124 0.000 1.187 82 A CA 2.179 54.224 52.037 0.013 0.000 0.614 82 A CB -1.429 17.610 19.000 0.064 0.000 0.826 82 A HN 0.271 nan 8.150 nan 0.000 0.442 83 T N 0.264 114.769 114.554 -0.081 0.000 2.624 83 T HA -0.263 4.085 4.350 -0.004 0.000 0.268 83 T C 2.031 176.657 174.700 -0.123 0.000 1.041 83 T CA 2.012 64.058 62.100 -0.089 0.000 1.159 83 T CB -0.412 68.420 68.868 -0.059 0.000 0.863 83 T HN 0.598 nan 8.240 nan 0.000 0.434 84 Q N 0.099 119.813 119.800 -0.144 0.000 2.217 84 Q HA -0.126 4.211 4.340 -0.004 0.000 0.209 84 Q C 2.051 177.916 176.000 -0.225 0.000 0.988 84 Q CA 1.360 57.058 55.803 -0.174 0.000 0.878 84 Q CB -0.125 28.494 28.738 -0.200 0.000 0.909 84 Q HN 0.421 nan 8.270 nan 0.000 0.424 85 R N -1.317 119.003 120.500 -0.299 0.000 2.393 85 R HA 0.144 4.482 4.340 -0.004 0.000 0.244 85 R C 0.693 176.869 176.300 -0.207 0.000 0.920 85 R CA 0.444 56.358 56.100 -0.311 0.000 1.076 85 R CB 0.828 30.823 30.300 -0.508 0.000 1.119 85 R HN 0.297 nan 8.270 nan 0.000 0.524 86 G N 1.356 110.061 108.800 -0.159 0.000 2.160 86 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.251 86 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.251 86 G C -0.103 174.731 174.900 -0.109 0.000 1.008 86 G CA -0.001 45.029 45.100 -0.116 0.000 0.724 86 G HN 0.168 nan 8.290 nan 0.000 0.514 87 L N -0.176 120.973 121.223 -0.123 0.000 2.330 87 L HA 0.817 5.154 4.340 -0.004 0.000 0.271 87 L C 1.039 177.851 176.870 -0.098 0.000 1.013 87 L CA -0.846 53.931 54.840 -0.106 0.000 0.816 87 L CB 1.772 43.770 42.059 -0.102 0.000 1.287 87 L HN 0.277 nan 8.230 nan 0.000 0.435 88 A N 1.630 124.386 122.820 -0.106 0.000 2.520 88 A HA 0.149 4.467 4.320 -0.004 0.000 0.235 88 A C 1.187 178.684 177.584 -0.145 0.000 1.065 88 A CA 0.043 52.007 52.037 -0.121 0.000 0.764 88 A CB 0.118 19.033 19.000 -0.142 0.000 1.002 88 A HN 0.918 nan 8.150 nan 0.000 0.502 89 R N 0.511 120.926 120.500 -0.140 0.000 2.127 89 R HA -0.155 4.182 4.340 -0.004 0.000 0.238 89 R C 2.199 178.339 176.300 -0.266 0.000 1.134 89 R CA 1.978 57.978 56.100 -0.167 0.000 0.975 89 R CB -0.672 29.564 30.300 -0.106 0.000 0.865 89 R HN 0.978 nan 8.270 nan 0.000 0.447 90 T N -0.493 113.862 114.554 -0.332 0.000 2.849 90 T HA -0.113 4.235 4.350 -0.004 0.000 0.270 90 T C 1.492 175.871 174.700 -0.535 0.000 1.066 90 T CA 0.973 62.681 62.100 -0.652 0.000 1.130 90 T CB -0.084 68.026 68.868 -1.263 0.000 0.864 90 T HN 0.137 nan 8.240 nan 0.000 0.481 91 E N 1.491 121.479 120.200 -0.353 0.000 2.150 91 E HA 0.018 4.366 4.350 -0.004 0.000 0.193 91 E C 2.515 179.028 176.600 -0.145 0.000 0.985 91 E CA 1.167 57.415 56.400 -0.253 0.000 0.814 91 E CB -1.036 28.583 29.700 -0.134 0.000 0.752 91 E HN 0.707 nan 8.360 nan 0.000 0.466 92 G N 1.277 110.015 108.800 -0.104 0.000 2.402 92 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.216 92 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.216 92 G C 1.400 176.168 174.900 -0.220 0.000 1.162 92 G CA 0.596 45.625 45.100 -0.118 0.000 0.777 92 G HN 0.299 nan 8.290 nan 0.000 0.539 93 H N 0.836 119.856 119.070 -0.084 0.000 2.387 93 H HA 0.014 4.567 4.556 -0.004 0.000 0.299 93 H C 2.554 177.872 175.328 -0.016 0.000 1.090 93 H CA 1.326 57.373 56.048 -0.002 0.000 1.332 93 H CB -0.065 29.721 29.762 0.039 0.000 1.386 93 H HN 0.366 nan 8.280 nan 0.000 0.516 94 K N -0.013 120.328 120.400 -0.097 0.000 2.063 94 K HA -0.106 4.212 4.320 -0.004 0.000 0.208 94 K C 2.114 178.899 176.600 0.308 0.000 1.048 94 K CA 1.148 57.443 56.287 0.013 0.000 0.928 94 K CB 0.049 32.195 32.500 -0.591 0.000 0.713 94 K HN 0.101 nan 8.250 nan 0.000 0.442 95 M N -0.284 119.309 119.600 -0.012 0.000 2.374 95 M HA -0.031 4.447 4.480 -0.004 0.000 0.264 95 M C 2.171 178.459 176.300 -0.019 0.000 1.067 95 M CA 1.145 56.396 55.300 -0.083 0.000 1.103 95 M CB -0.961 31.302 32.600 -0.562 0.000 1.402 95 M HN 0.255 nan 8.290 nan 0.000 0.444 96 G N -0.519 108.349 108.800 0.113 0.000 2.572 96 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.216 96 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.216 96 G C 1.550 176.717 174.900 0.445 0.000 1.133 96 G CA 0.184 45.456 45.100 0.287 0.000 0.791 96 G HN 0.412 nan 8.290 nan 0.000 0.538 97 E N 1.248 121.743 120.200 0.491 0.000 2.051 97 E HA -0.100 4.247 4.350 -0.004 0.000 0.192 97 E C 2.773 179.585 176.600 0.354 0.000 0.991 97 E CA 1.149 57.835 56.400 0.478 0.000 0.799 97 E CB -0.249 29.813 29.700 0.603 0.000 0.748 97 E HN 0.288 nan 8.360 nan 0.000 0.449 98 A N 0.654 123.656 122.820 0.304 0.000 1.972 98 A HA -0.114 4.204 4.320 -0.004 0.000 0.219 98 A C 2.512 180.268 177.584 0.286 0.000 1.169 98 A CA 1.416 53.629 52.037 0.293 0.000 0.635 98 A CB -0.563 18.494 19.000 0.093 0.000 0.810 98 A HN 0.193 nan 8.150 nan 0.000 0.446 99 V N -0.349 119.641 119.914 0.127 0.000 2.407 99 V HA -0.228 3.889 4.120 -0.004 0.000 0.248 99 V C 2.527 178.724 176.094 0.171 0.000 1.055 99 V CA 1.879 64.148 62.300 -0.052 0.000 1.049 99 V CB -0.880 30.581 31.823 -0.603 0.000 0.662 99 V HN 0.374 nan 8.190 nan 0.000 0.455 100 V N -0.031 120.133 119.914 0.418 0.000 2.287 100 V HA -0.243 3.874 4.120 -0.004 0.000 0.248 100 V C 2.339 178.617 176.094 0.307 0.000 1.053 100 V CA 1.852 64.439 62.300 0.478 0.000 1.027 100 V CB -0.529 31.558 31.823 0.440 0.000 0.646 100 V HN 0.379 nan 8.190 nan 0.000 0.447 101 I N 0.429 121.161 120.570 0.270 0.000 2.179 101 I HA -0.206 3.962 4.170 -0.004 0.000 0.242 101 I C 2.401 178.616 176.117 0.162 0.000 1.088 101 I CA 1.958 63.348 61.300 0.150 0.000 1.357 101 I CB -1.434 36.612 38.000 0.075 0.000 1.051 101 I HN 0.405 nan 8.210 nan 0.000 0.409 102 D N 1.039 121.659 120.400 0.367 0.000 2.133 102 D HA -0.223 4.415 4.640 -0.004 0.000 0.195 102 D C 2.033 178.436 176.300 0.171 0.000 0.997 102 D CA 1.405 55.611 54.000 0.343 0.000 0.840 102 D CB 0.015 41.016 40.800 0.336 0.000 0.947 102 D HN 0.174 nan 8.370 nan 0.000 0.452 103 I N 0.482 121.154 120.570 0.170 0.000 2.353 103 I HA -0.058 4.109 4.170 -0.004 0.000 0.248 103 I C 2.330 178.548 176.117 0.169 0.000 1.119 103 I CA 0.930 62.330 61.300 0.168 0.000 1.417 103 I CB -0.753 37.425 38.000 0.298 0.000 1.078 103 I HN 0.070 nan 8.210 nan 0.000 0.421 104 A N -0.567 122.351 122.820 0.163 0.000 1.883 104 A HA -0.267 4.051 4.320 -0.004 0.000 0.217 104 A C 2.501 180.153 177.584 0.113 0.000 1.186 104 A CA 2.098 54.208 52.037 0.121 0.000 0.624 104 A CB -1.441 17.605 19.000 0.077 0.000 0.822 104 A HN 0.514 nan 8.150 nan 0.000 0.444 105 C N -1.078 118.290 119.300 0.114 0.000 2.413 105 C HA -0.012 4.446 4.460 -0.004 0.000 0.276 105 C C 3.020 178.128 174.990 0.196 0.000 1.236 105 C CA 0.693 59.794 59.018 0.138 0.000 1.735 105 C CB -1.681 26.142 27.740 0.138 0.000 2.031 105 C HN 0.718 nan 8.230 nan 0.000 0.474 106 G N 0.255 109.174 108.800 0.198 0.000 2.418 106 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.217 106 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.217 106 G C 1.881 177.036 174.900 0.425 0.000 1.158 106 G CA 1.072 46.363 45.100 0.319 0.000 0.771 106 G HN 0.625 nan 8.290 nan 0.000 0.545 107 A N 0.907 123.884 122.820 0.262 0.000 1.883 107 A HA -0.030 4.287 4.320 -0.004 0.000 0.217 107 A C 2.408 180.096 177.584 0.175 0.000 1.186 107 A CA 1.463 53.634 52.037 0.223 0.000 0.624 107 A CB -0.403 18.694 19.000 0.163 0.000 0.822 107 A HN 0.389 nan 8.150 nan 0.000 0.444 108 I N -0.658 119.998 120.570 0.142 0.000 2.226 108 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 108 I C 2.527 178.703 176.117 0.098 0.000 1.100 108 I CA 1.657 63.014 61.300 0.094 0.000 1.374 108 I CB -0.478 37.567 38.000 0.076 0.000 1.057 108 I HN 0.431 nan 8.210 nan 0.000 0.413 109 E N 0.454 120.748 120.200 0.156 0.000 2.085 109 E HA -0.261 4.086 4.350 -0.004 0.000 0.194 109 E C 2.086 178.695 176.600 0.015 0.000 0.994 109 E CA 1.218 57.686 56.400 0.114 0.000 0.801 109 E CB -0.110 29.732 29.700 0.236 0.000 0.743 109 E HN 0.281 nan 8.360 nan 0.000 0.453 110 L N -0.741 120.520 121.223 0.063 0.000 2.240 110 L HA 0.068 4.406 4.340 -0.004 0.000 0.211 110 L C 1.308 178.174 176.870 -0.006 0.000 1.106 110 L CA 1.843 56.652 54.840 -0.051 0.000 0.793 110 L CB 0.224 42.308 42.059 0.042 0.000 0.927 110 L HN 0.257 nan 8.230 nan 0.000 0.446 111 G N -0.702 108.121 108.800 0.038 0.000 2.138 111 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.193 111 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.193 111 G C 0.261 175.192 174.900 0.051 0.000 0.998 111 G CA -0.009 45.109 45.100 0.031 0.000 0.668 111 G HN 0.263 nan 8.290 nan 0.000 0.516 112 I N 0.651 121.267 120.570 0.076 0.000 2.556 112 I HA 0.162 4.330 4.170 -0.004 0.000 0.284 112 I C 1.455 177.611 176.117 0.066 0.000 1.114 112 I CA -0.291 61.063 61.300 0.091 0.000 1.418 112 I CB 0.971 39.042 38.000 0.119 0.000 1.394 112 I HN -0.121 nan 8.210 nan 0.000 0.552 113 K N 4.517 124.972 120.400 0.091 0.000 2.284 113 K HA 0.100 4.418 4.320 -0.004 0.000 0.198 113 K C -0.695 175.799 176.600 -0.177 0.000 1.048 113 K CA 0.730 57.015 56.287 -0.004 0.000 0.987 113 K CB 0.146 32.710 32.500 0.106 0.000 0.800 113 K HN 0.480 nan 8.250 nan 0.000 0.486 114 W N 0.436 121.722 121.300 -0.022 0.000 2.900 114 W HA 0.423 5.080 4.660 -0.004 0.000 0.336 114 W C -1.139 175.396 176.519 0.027 0.000 1.064 114 W CA -0.753 56.532 57.345 -0.101 0.000 1.237 114 W CB 1.172 30.427 29.460 -0.341 0.000 1.391 114 W HN -0.265 nan 8.180 nan 0.000 0.468 115 L N 3.436 124.796 121.223 0.227 0.000 2.404 115 L HA 0.663 5.000 4.340 -0.004 0.000 0.272 115 L C -0.620 176.393 176.870 0.238 0.000 0.980 115 L CA -0.265 54.718 54.840 0.238 0.000 0.836 115 L CB 1.772 43.925 42.059 0.157 0.000 1.238 115 L HN 0.212 nan 8.230 nan 0.000 0.408 116 S N 5.832 121.700 115.700 0.280 0.000 2.437 116 S HA 0.747 5.214 4.470 -0.004 0.000 0.305 116 S C -0.661 174.074 174.600 0.224 0.000 1.109 116 S CA -0.462 57.879 58.200 0.234 0.000 1.099 116 S CB 0.929 64.236 63.200 0.177 0.000 1.004 116 S HN 0.502 nan 8.310 nan 0.000 0.475 117 L N 3.191 124.510 121.223 0.159 0.000 2.333 117 L HA 0.425 4.763 4.340 -0.004 0.000 0.280 117 L C -0.740 176.008 176.870 -0.202 0.000 1.004 117 L CA -0.680 54.132 54.840 -0.047 0.000 0.820 117 L CB 1.469 43.486 42.059 -0.070 0.000 1.247 117 L HN 0.722 nan 8.230 nan 0.000 0.416 118 Y N 2.650 122.511 120.300 -0.730 0.000 2.714 118 Y HA 0.195 4.743 4.550 -0.004 0.000 0.333 118 Y C 1.175 176.725 175.900 -0.583 0.000 1.220 118 Y CA -0.751 56.777 58.100 -0.954 0.000 1.513 118 Y CB 1.097 38.607 38.460 -1.583 0.000 1.435 118 Y HN 0.870 nan 8.280 nan 0.000 0.489 119 A N 4.715 127.341 122.820 -0.324 0.000 1.968 119 A HA -0.071 4.246 4.320 -0.004 0.000 0.217 119 A C -0.230 177.261 177.584 -0.155 0.000 1.169 119 A CA 0.931 52.768 52.037 -0.333 0.000 0.638 119 A CB 0.110 18.748 19.000 -0.604 0.000 0.812 119 A HN 0.642 nan 8.150 nan 0.000 0.446 120 F N -0.895 118.871 119.950 -0.305 0.000 2.670 120 F HA 0.441 4.966 4.527 -0.004 0.000 0.332 120 F C -0.250 175.394 175.800 -0.259 0.000 1.179 120 F CA -0.524 57.279 58.000 -0.327 0.000 1.076 120 F CB 1.157 39.996 39.000 -0.268 0.000 1.322 120 F HN -0.038 nan 8.300 nan 0.000 0.515 121 S N 2.362 117.605 115.700 -0.762 0.000 2.646 121 S HA 0.299 4.767 4.470 -0.004 0.000 0.276 121 S C 1.326 175.801 174.600 -0.208 0.000 1.222 121 S CA 0.214 58.180 58.200 -0.391 0.000 1.014 121 S CB 1.427 64.268 63.200 -0.598 0.000 0.991 121 S HN 0.863 nan 8.310 nan 0.000 0.533 122 T N 0.999 115.648 114.554 0.158 0.000 2.849 122 T HA -0.073 4.274 4.350 -0.004 0.000 0.270 122 T C 1.152 175.975 174.700 0.205 0.000 1.066 122 T CA 1.166 63.447 62.100 0.302 0.000 1.130 122 T CB -0.404 68.651 68.868 0.310 0.000 0.864 122 T HN 0.665 nan 8.240 nan 0.000 0.481 123 E N 1.726 121.936 120.200 0.015 0.000 2.274 123 E HA 0.005 4.352 4.350 -0.004 0.000 0.194 123 E C 1.802 178.318 176.600 -0.140 0.000 0.996 123 E CA 0.505 56.896 56.400 -0.015 0.000 0.840 123 E CB -0.560 29.118 29.700 -0.038 0.000 0.772 123 E HN 0.746 nan 8.360 nan 0.000 0.491 124 N N -0.131 118.290 118.700 -0.464 0.000 2.520 124 N HA -0.126 4.611 4.740 -0.004 0.000 0.185 124 N C 1.131 176.402 175.510 -0.399 0.000 1.068 124 N CA 0.222 52.857 53.050 -0.692 0.000 0.911 124 N CB -0.155 37.376 38.487 -1.593 0.000 0.961 124 N HN 0.258 nan 8.380 nan 0.000 0.446 125 W N 1.499 122.799 121.300 -0.000 0.000 2.468 125 W HA -0.029 4.628 4.660 -0.004 0.000 0.262 125 W C 1.743 178.301 176.519 0.065 0.000 1.241 125 W CA 0.201 57.622 57.345 0.127 0.000 1.232 125 W CB 0.063 29.613 29.460 0.150 0.000 1.124 125 W HN -0.024 nan 8.180 nan 0.000 0.597 126 K N 0.257 120.766 120.400 0.183 0.000 2.486 126 K HA 0.024 4.341 4.320 -0.004 0.000 0.194 126 K C 0.933 177.576 176.600 0.071 0.000 1.033 126 K CA 0.333 56.688 56.287 0.114 0.000 1.004 126 K CB -0.006 32.533 32.500 0.065 0.000 0.798 126 K HN 0.137 nan 8.250 nan 0.000 0.495 127 R N 1.082 121.609 120.500 0.045 0.000 2.652 127 R HA 0.068 4.405 4.340 -0.004 0.000 0.272 127 R C 0.494 176.840 176.300 0.076 0.000 1.162 127 R CA -0.140 55.979 56.100 0.031 0.000 1.199 127 R CB 0.364 30.656 30.300 -0.014 0.000 1.166 127 R HN 0.054 nan 8.270 nan 0.000 0.597 128 S N 1.059 116.798 115.700 0.064 0.000 2.568 128 S HA 0.032 4.500 4.470 -0.004 0.000 0.282 128 S C -1.611 173.056 174.600 0.111 0.000 1.338 128 S CA -1.140 57.106 58.200 0.078 0.000 1.045 128 S CB 0.832 64.067 63.200 0.057 0.000 0.873 128 S HN 0.440 nan 8.310 nan 0.000 0.516 129 P HA -0.150 nan 4.420 nan 0.000 0.218 129 P C 1.288 178.680 177.300 0.153 0.000 1.149 129 P CA 1.180 64.378 63.100 0.163 0.000 0.817 129 P CB -0.029 31.764 31.700 0.154 0.000 0.785 130 E N 0.987 121.259 120.200 0.120 0.000 2.072 130 E HA -0.211 4.137 4.350 -0.004 0.000 0.191 130 E C 2.032 178.711 176.600 0.131 0.000 0.985 130 E CA 1.073 57.544 56.400 0.119 0.000 0.801 130 E CB -1.022 28.727 29.700 0.082 0.000 0.750 130 E HN 0.395 nan 8.360 nan 0.000 0.452 131 E N 1.003 121.266 120.200 0.105 0.000 2.106 131 E HA -0.101 4.247 4.350 -0.004 0.000 0.192 131 E C 2.204 178.877 176.600 0.121 0.000 0.984 131 E CA 0.852 57.320 56.400 0.114 0.000 0.806 131 E CB 0.258 30.007 29.700 0.081 0.000 0.750 131 E HN 0.082 nan 8.360 nan 0.000 0.458 132 V N 1.118 121.092 119.914 0.100 0.000 2.307 132 V HA -0.229 3.888 4.120 -0.004 0.000 0.245 132 V C 2.427 178.468 176.094 -0.088 0.000 1.045 132 V CA 1.824 64.150 62.300 0.043 0.000 1.024 132 V CB -0.477 31.429 31.823 0.138 0.000 0.651 132 V HN 0.248 nan 8.190 nan 0.000 0.449 133 R N -0.982 119.548 120.500 0.050 0.000 2.105 133 R HA -0.190 4.148 4.340 -0.004 0.000 0.239 133 R C 2.249 178.511 176.300 -0.064 0.000 1.135 133 R CA 2.014 58.140 56.100 0.042 0.000 0.967 133 R CB -0.534 29.933 30.300 0.278 0.000 0.861 133 R HN 0.560 nan 8.270 nan 0.000 0.442 134 F N 1.420 121.333 119.950 -0.061 0.000 2.102 134 F HA -0.160 4.364 4.527 -0.004 0.000 0.298 134 F C 1.919 177.655 175.800 -0.107 0.000 1.105 134 F CA 1.399 59.368 58.000 -0.051 0.000 1.239 134 F CB -0.202 38.776 39.000 -0.038 0.000 0.991 134 F HN -0.103 nan 8.300 nan 0.000 0.474 135 L N -0.501 120.629 121.223 -0.154 0.000 2.093 135 L HA -0.241 4.096 4.340 -0.004 0.000 0.208 135 L C 2.552 179.154 176.870 -0.447 0.000 1.085 135 L CA 0.796 55.491 54.840 -0.241 0.000 0.755 135 L CB -0.564 41.444 42.059 -0.084 0.000 0.904 135 L HN 0.225 nan 8.230 nan 0.000 0.435 136 M N -0.490 118.666 119.600 -0.741 0.000 2.067 136 M HA -0.131 4.347 4.480 -0.004 0.000 0.260 136 M C 2.418 178.309 176.300 -0.682 0.000 1.069 136 M CA 2.077 56.752 55.300 -1.041 0.000 1.117 136 M CB -1.722 29.591 32.600 -2.145 0.000 1.334 136 M HN 0.312 nan 8.290 nan 0.000 0.407 137 G N -0.877 107.566 108.800 -0.596 0.000 2.422 137 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.218 137 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.218 137 G C 1.437 176.231 174.900 -0.177 0.000 1.146 137 G CA 0.404 45.397 45.100 -0.178 0.000 0.769 137 G HN 0.332 nan 8.290 nan 0.000 0.547 138 F N 2.044 121.674 119.950 -0.533 0.000 2.102 138 F HA -0.035 4.489 4.527 -0.004 0.000 0.298 138 F C 2.459 178.139 175.800 -0.200 0.000 1.105 138 F CA 1.434 59.171 58.000 -0.439 0.000 1.239 138 F CB -0.284 38.289 39.000 -0.710 0.000 0.991 138 F HN 0.077 nan 8.300 nan 0.000 0.474 139 N N 0.304 118.871 118.700 -0.222 0.000 2.166 139 N HA -0.209 4.528 4.740 -0.004 0.000 0.186 139 N C 2.182 177.577 175.510 -0.192 0.000 1.019 139 N CA 1.108 54.055 53.050 -0.173 0.000 0.856 139 N CB -0.447 38.013 38.487 -0.046 0.000 0.993 139 N HN 0.340 nan 8.380 nan 0.000 0.426 140 R N 1.306 121.706 120.500 -0.167 0.000 2.094 140 R HA -0.159 4.179 4.340 -0.004 0.000 0.239 140 R C 1.024 177.239 176.300 -0.142 0.000 1.137 140 R CA 1.904 57.937 56.100 -0.113 0.000 0.943 140 R CB -0.107 30.177 30.300 -0.026 0.000 0.850 140 R HN 0.102 nan 8.270 nan 0.000 0.433 141 D N -0.159 120.144 120.400 -0.162 0.000 2.144 141 D HA -0.100 4.538 4.640 -0.004 0.000 0.200 141 D C 2.003 178.155 176.300 -0.246 0.000 0.978 141 D CA 0.977 54.881 54.000 -0.160 0.000 0.833 141 D CB -0.146 40.593 40.800 -0.102 0.000 0.961 141 D HN 0.112 nan 8.370 nan 0.000 0.470 142 V N 0.686 120.368 119.914 -0.386 0.000 2.295 142 V HA -0.199 3.918 4.120 -0.004 0.000 0.246 142 V C 2.630 178.544 176.094 -0.299 0.000 1.049 142 V CA 1.045 63.108 62.300 -0.395 0.000 1.024 142 V CB -0.365 31.150 31.823 -0.513 0.000 0.648 142 V HN 0.059 nan 8.190 nan 0.000 0.447 143 V N -0.140 119.591 119.914 -0.304 0.000 2.343 143 V HA -0.262 3.855 4.120 -0.004 0.000 0.247 143 V C 2.528 178.497 176.094 -0.208 0.000 1.051 143 V CA 2.364 64.487 62.300 -0.294 0.000 1.036 143 V CB -0.789 30.858 31.823 -0.294 0.000 0.654 143 V HN 0.481 nan 8.190 nan 0.000 0.451 144 R N 0.012 120.409 120.500 -0.172 0.000 2.081 144 R HA -0.161 4.177 4.340 -0.004 0.000 0.235 144 R C 2.560 178.780 176.300 -0.132 0.000 1.131 144 R CA 1.675 57.697 56.100 -0.130 0.000 0.960 144 R CB -0.251 29.988 30.300 -0.101 0.000 0.856 144 R HN 0.376 nan 8.270 nan 0.000 0.436 145 R N -0.316 120.093 120.500 -0.151 0.000 2.148 145 R HA -0.020 4.317 4.340 -0.004 0.000 0.223 145 R C 1.205 177.412 176.300 -0.155 0.000 1.088 145 R CA 0.968 56.983 56.100 -0.141 0.000 0.985 145 R CB 0.237 30.444 30.300 -0.155 0.000 0.880 145 R HN 0.091 nan 8.270 nan 0.000 0.451 146 R N 0.027 120.417 120.500 -0.184 0.000 2.335 146 R HA 0.063 4.401 4.340 -0.004 0.000 0.210 146 R C 1.901 178.066 176.300 -0.226 0.000 0.892 146 R CA 0.299 56.271 56.100 -0.214 0.000 1.048 146 R CB 0.038 30.211 30.300 -0.211 0.000 1.067 146 R HN 0.360 nan 8.270 nan 0.000 0.524 147 R N 0.606 120.991 120.500 -0.192 0.000 2.120 147 R HA -0.035 4.302 4.340 -0.004 0.000 0.234 147 R C 0.642 176.845 176.300 -0.162 0.000 1.123 147 R CA 1.446 57.442 56.100 -0.173 0.000 0.975 147 R CB -0.253 29.961 30.300 -0.144 0.000 0.866 147 R HN -0.069 nan 8.270 nan 0.000 0.446 148 D N 0.864 121.171 120.400 -0.155 0.000 2.117 148 D HA -0.102 4.536 4.640 -0.004 0.000 0.197 148 D C 1.748 177.939 176.300 -0.183 0.000 0.987 148 D CA 1.854 55.770 54.000 -0.139 0.000 0.829 148 D CB -0.357 40.375 40.800 -0.113 0.000 0.961 148 D HN 0.249 nan 8.370 nan 0.000 0.460 149 T N 1.463 115.852 114.554 -0.276 0.000 2.708 149 T HA -0.070 4.278 4.350 -0.004 0.000 0.266 149 T C 2.258 176.737 174.700 -0.368 0.000 1.037 149 T CA 0.523 62.357 62.100 -0.444 0.000 1.146 149 T CB -0.309 68.053 68.868 -0.843 0.000 0.865 149 T HN 0.106 nan 8.240 nan 0.000 0.435 150 L N 0.740 121.781 121.223 -0.304 0.000 2.042 150 L HA -0.169 4.168 4.340 -0.004 0.000 0.210 150 L C 2.689 179.467 176.870 -0.153 0.000 1.076 150 L CA 1.558 56.269 54.840 -0.216 0.000 0.749 150 L CB -0.520 41.430 42.059 -0.181 0.000 0.893 150 L HN 0.256 nan 8.230 nan 0.000 0.432 151 K N 0.529 120.846 120.400 -0.138 0.000 2.032 151 K HA -0.214 4.103 4.320 -0.004 0.000 0.209 151 K C 2.161 178.712 176.600 -0.083 0.000 1.048 151 K CA 1.489 57.717 56.287 -0.099 0.000 0.927 151 K CB 0.038 32.486 32.500 -0.086 0.000 0.712 151 K HN 0.163 nan 8.250 nan 0.000 0.441 152 K N 0.436 120.781 120.400 -0.092 0.000 2.147 152 K HA -0.118 4.200 4.320 -0.004 0.000 0.205 152 K C 1.926 178.504 176.600 -0.035 0.000 1.049 152 K CA 1.129 57.383 56.287 -0.055 0.000 0.936 152 K CB -0.100 32.370 32.500 -0.050 0.000 0.722 152 K HN 0.275 nan 8.250 nan 0.000 0.446 153 L N 0.111 121.297 121.223 -0.061 0.000 2.610 153 L HA 0.019 4.357 4.340 -0.004 0.000 0.232 153 L C 1.094 177.945 176.870 -0.031 0.000 1.149 153 L CA 0.438 55.261 54.840 -0.027 0.000 0.872 153 L CB -0.363 41.671 42.059 -0.042 0.000 0.992 153 L HN 0.405 nan 8.230 nan 0.000 0.447 154 G N 0.122 108.894 108.800 -0.047 0.000 2.143 154 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.248 154 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.248 154 G C 0.218 175.074 174.900 -0.073 0.000 0.991 154 G CA 0.077 45.146 45.100 -0.052 0.000 0.689 154 G HN 0.125 nan 8.290 nan 0.000 0.522 155 V N 0.843 120.709 119.914 -0.081 0.000 2.508 155 V HA 0.338 4.455 4.120 -0.004 0.000 0.281 155 V C 1.154 177.186 176.094 -0.103 0.000 1.041 155 V CA -0.051 62.192 62.300 -0.095 0.000 1.016 155 V CB 1.371 33.142 31.823 -0.087 0.000 0.984 155 V HN 0.459 nan 8.190 nan 0.000 0.478 156 R N 5.386 125.808 120.500 -0.130 0.000 2.204 156 R HA 0.550 4.888 4.340 -0.004 0.000 0.341 156 R C -0.820 175.419 176.300 -0.102 0.000 1.035 156 R CA -0.338 55.688 56.100 -0.122 0.000 0.887 156 R CB 0.578 30.782 30.300 -0.161 0.000 1.114 156 R HN 0.781 nan 8.270 nan 0.000 0.473 157 I N 4.982 125.516 120.570 -0.059 0.000 2.493 157 I HA 0.537 4.704 4.170 -0.004 0.000 0.298 157 I C -0.890 175.245 176.117 0.030 0.000 0.998 157 I CA -0.847 60.444 61.300 -0.015 0.000 1.137 157 I CB 0.935 38.909 38.000 -0.042 0.000 1.310 157 I HN 0.746 nan 8.210 nan 0.000 0.445 158 R N 4.911 125.472 120.500 0.101 0.000 2.716 158 R HA 0.202 4.540 4.340 -0.004 0.000 0.271 158 R C -2.129 174.342 176.300 0.286 0.000 1.028 158 R CA -0.788 55.410 56.100 0.163 0.000 0.883 158 R CB 0.397 30.775 30.300 0.129 0.000 1.250 158 R HN 0.675 nan 8.270 nan 0.000 0.465 159 W N 2.275 123.653 121.300 0.129 0.000 2.266 159 W HA 0.487 5.145 4.660 -0.003 0.000 0.317 159 W C -1.095 175.531 176.519 0.178 0.000 1.310 159 W CA -0.239 57.211 57.345 0.176 0.000 1.207 159 W CB 0.727 30.276 29.460 0.147 0.000 1.199 159 W HN 0.310 nan 8.180 nan 0.000 0.544 160 V N 7.315 127.053 119.914 -0.293 0.000 2.531 160 V HA 0.967 5.084 4.120 -0.004 0.000 0.301 160 V C 0.403 176.181 176.094 -0.528 0.000 1.034 160 V CA -0.165 61.854 62.300 -0.468 0.000 0.865 160 V CB 0.720 32.501 31.823 -0.070 0.000 0.995 160 V HN 0.987 nan 8.190 nan 0.000 0.424 161 G N 2.476 110.851 108.800 -0.707 0.000 2.327 161 G HA2 0.429 4.386 3.960 -0.004 0.000 0.291 161 G HA3 0.429 4.386 3.960 -0.004 0.000 0.291 161 G C -1.281 173.538 174.900 -0.135 0.000 1.290 161 G CA 0.005 45.017 45.100 -0.145 0.000 0.857 161 G HN 0.823 nan 8.290 nan 0.000 0.520 162 S N -1.342 114.553 115.700 0.325 0.000 2.501 162 S HA 0.570 5.038 4.470 -0.004 0.000 0.301 162 S C 1.258 176.187 174.600 0.548 0.000 1.096 162 S CA -0.144 58.246 58.200 0.316 0.000 1.063 162 S CB 1.851 65.174 63.200 0.205 0.000 1.042 162 S HN 0.812 nan 8.310 nan 0.000 0.494 163 R N 2.585 123.350 120.500 0.441 0.000 2.055 163 R HA 0.153 4.491 4.340 -0.004 0.000 0.226 163 R C -1.583 174.847 176.300 0.218 0.000 1.135 163 R CA 0.295 56.618 56.100 0.371 0.000 0.959 163 R CB -1.197 29.280 30.300 0.296 0.000 0.854 163 R HN 0.456 nan 8.270 nan 0.000 0.431 164 P HA -0.024 nan 4.420 nan 0.000 0.262 164 P C -0.550 176.778 177.300 0.047 0.000 1.182 164 P CA 0.848 63.991 63.100 0.071 0.000 0.761 164 P CB 0.550 32.274 31.700 0.039 0.000 0.795 165 R N -1.198 119.283 120.500 -0.033 0.000 3.733 165 R HA -0.226 4.111 4.340 -0.004 0.000 0.375 165 R C 0.472 176.869 176.300 0.160 0.000 0.588 165 R CA 0.804 56.804 56.100 -0.167 0.000 1.567 165 R CB -1.829 28.030 30.300 -0.736 0.000 1.933 165 R HN 0.329 nan 8.270 nan 0.000 0.396 166 L N 2.063 123.476 121.223 0.317 0.000 2.490 166 L HA 0.078 4.416 4.340 -0.004 0.000 0.274 166 L C -0.020 177.036 176.870 0.310 0.000 1.201 166 L CA 0.161 55.213 54.840 0.353 0.000 0.869 166 L CB 0.113 42.297 42.059 0.209 0.000 1.123 166 L HN 0.025 nan 8.230 nan 0.000 0.484 167 W N 5.846 127.152 121.300 0.011 0.000 2.347 167 W HA 0.086 4.743 4.660 -0.004 0.000 0.333 167 W C 1.583 178.036 176.519 -0.109 0.000 1.383 167 W CA -0.146 57.173 57.345 -0.044 0.000 1.283 167 W CB -0.235 29.190 29.460 -0.059 0.000 1.253 167 W HN 0.657 nan 8.180 nan 0.000 0.563 168 R N 1.509 122.049 120.500 0.066 0.000 2.127 168 R HA -0.196 4.141 4.340 -0.004 0.000 0.238 168 R C 2.343 178.624 176.300 -0.031 0.000 1.134 168 R CA 1.837 57.921 56.100 -0.026 0.000 0.975 168 R CB -0.347 29.924 30.300 -0.048 0.000 0.865 168 R HN 0.584 nan 8.270 nan 0.000 0.447 169 S N -0.026 115.690 115.700 0.026 0.000 2.402 169 S HA -0.084 4.384 4.470 -0.004 0.000 0.229 169 S C 2.070 176.663 174.600 -0.010 0.000 1.021 169 S CA 1.152 59.364 58.200 0.020 0.000 0.974 169 S CB -0.368 62.876 63.200 0.072 0.000 0.800 169 S HN 0.058 nan 8.310 nan 0.000 0.484 170 V N 2.133 122.044 119.914 -0.005 0.000 2.307 170 V HA -0.075 4.043 4.120 -0.004 0.000 0.245 170 V C 2.458 178.422 176.094 -0.216 0.000 1.045 170 V CA 1.739 63.977 62.300 -0.104 0.000 1.024 170 V CB -0.732 31.011 31.823 -0.134 0.000 0.651 170 V HN 0.475 nan 8.190 nan 0.000 0.449 171 I N 0.607 120.980 120.570 -0.329 0.000 2.208 171 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 171 I C 2.507 178.493 176.117 -0.218 0.000 1.097 171 I CA 1.957 62.965 61.300 -0.486 0.000 1.363 171 I CB -0.582 37.079 38.000 -0.564 0.000 1.051 171 I HN 0.436 nan 8.210 nan 0.000 0.413 172 N N 0.781 119.399 118.700 -0.137 0.000 2.084 172 N HA -0.212 4.526 4.740 -0.004 0.000 0.190 172 N C 1.749 177.222 175.510 -0.062 0.000 1.030 172 N CA 1.306 54.311 53.050 -0.075 0.000 0.849 172 N CB 0.111 38.564 38.487 -0.056 0.000 1.012 172 N HN 0.285 nan 8.380 nan 0.000 0.423 173 E N 1.061 121.216 120.200 -0.075 0.000 2.110 173 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 173 E C 2.254 178.811 176.600 -0.072 0.000 0.988 173 E CA 0.516 56.870 56.400 -0.075 0.000 0.804 173 E CB -0.337 29.309 29.700 -0.091 0.000 0.745 173 E HN 0.480 nan 8.360 nan 0.000 0.458 174 L N 0.428 121.612 121.223 -0.065 0.000 2.093 174 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 174 L C 2.501 179.393 176.870 0.036 0.000 1.085 174 L CA 0.994 55.830 54.840 -0.007 0.000 0.755 174 L CB -0.421 41.681 42.059 0.072 0.000 0.904 174 L HN 0.053 nan 8.230 nan 0.000 0.435 175 A N -0.487 122.350 122.820 0.029 0.000 1.933 175 A HA -0.144 4.173 4.320 -0.004 0.000 0.218 175 A C 2.316 179.911 177.584 0.018 0.000 1.175 175 A CA 1.689 53.755 52.037 0.048 0.000 0.628 175 A CB -0.734 18.288 19.000 0.038 0.000 0.814 175 A HN 0.194 nan 8.150 nan 0.000 0.444 176 V N -0.234 119.675 119.914 -0.009 0.000 2.358 176 V HA -0.222 3.895 4.120 -0.004 0.000 0.246 176 V C 3.052 179.130 176.094 -0.027 0.000 1.047 176 V CA 1.873 64.160 62.300 -0.021 0.000 1.035 176 V CB -1.173 30.630 31.823 -0.035 0.000 0.658 176 V HN 0.610 nan 8.190 nan 0.000 0.452 177 A N -0.409 122.389 122.820 -0.037 0.000 1.902 177 A HA -0.278 4.040 4.320 -0.004 0.000 0.217 177 A C 2.275 179.842 177.584 -0.028 0.000 1.181 177 A CA 2.034 54.040 52.037 -0.051 0.000 0.623 177 A CB -0.509 18.444 19.000 -0.079 0.000 0.818 177 A HN 0.640 nan 8.150 nan 0.000 0.443 178 E N -0.405 119.797 120.200 0.004 0.000 2.038 178 E HA -0.288 4.060 4.350 -0.004 0.000 0.195 178 E C 2.003 178.607 176.600 0.006 0.000 1.000 178 E CA 1.616 58.029 56.400 0.021 0.000 0.803 178 E CB -0.169 29.570 29.700 0.064 0.000 0.750 178 E HN 0.569 nan 8.360 nan 0.000 0.448 179 E N 0.367 120.571 120.200 0.007 0.000 2.118 179 E HA -0.183 4.165 4.350 -0.004 0.000 0.195 179 E C 2.027 178.619 176.600 -0.013 0.000 0.992 179 E CA 1.597 57.997 56.400 -0.000 0.000 0.804 179 E CB -0.169 29.532 29.700 0.001 0.000 0.741 179 E HN 0.348 nan 8.360 nan 0.000 0.458 180 M N -0.530 119.056 119.600 -0.022 0.000 2.229 180 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 180 M C 1.498 177.776 176.300 -0.037 0.000 1.063 180 M CA 1.864 57.145 55.300 -0.032 0.000 1.114 180 M CB 0.008 32.581 32.600 -0.043 0.000 1.387 180 M HN 0.225 nan 8.290 nan 0.000 0.420 181 T N -2.964 111.567 114.554 -0.038 0.000 3.129 181 T HA 0.167 4.515 4.350 -0.004 0.000 0.267 181 T C 1.217 175.890 174.700 -0.044 0.000 1.018 181 T CA -0.497 61.574 62.100 -0.048 0.000 0.903 181 T CB -0.151 68.681 68.868 -0.061 0.000 1.067 181 T HN 0.430 nan 8.240 nan 0.000 0.549 182 K N 1.861 122.243 120.400 -0.030 0.000 2.283 182 K HA -0.046 4.272 4.320 -0.004 0.000 0.202 182 K C 1.911 178.493 176.600 -0.030 0.000 1.048 182 K CA 1.583 57.856 56.287 -0.024 0.000 0.948 182 K CB -0.329 32.166 32.500 -0.009 0.000 0.742 182 K HN 0.434 nan 8.250 nan 0.000 0.458 183 S N -0.260 115.421 115.700 -0.032 0.000 2.540 183 S HA 0.134 4.602 4.470 -0.004 0.000 0.218 183 S C 0.108 174.683 174.600 -0.042 0.000 0.977 183 S CA -0.791 57.390 58.200 -0.031 0.000 0.918 183 S CB -0.228 62.958 63.200 -0.023 0.000 0.806 183 S HN 0.137 nan 8.310 nan 0.000 0.496 184 N N 3.458 122.125 118.700 -0.055 0.000 2.503 184 N HA 0.292 5.029 4.740 -0.004 0.000 0.267 184 N C -0.029 175.427 175.510 -0.089 0.000 1.214 184 N CA 0.314 53.324 53.050 -0.067 0.000 0.959 184 N CB 1.031 39.473 38.487 -0.075 0.000 1.142 184 N HN 0.556 nan 8.380 nan 0.000 0.455 185 D N -1.429 118.917 120.400 -0.089 0.000 2.567 185 D HA 0.047 4.685 4.640 -0.004 0.000 0.268 185 D C 0.630 176.864 176.300 -0.110 0.000 1.448 185 D CA -0.096 53.839 54.000 -0.109 0.000 0.811 185 D CB -0.636 40.120 40.800 -0.073 0.000 1.192 185 D HN 0.161 nan 8.370 nan 0.000 0.488 186 V N 0.603 120.459 119.914 -0.095 0.000 2.307 186 V HA 0.161 4.279 4.120 -0.004 0.000 0.245 186 V C 1.291 177.319 176.094 -0.111 0.000 1.045 186 V CA 1.217 63.471 62.300 -0.077 0.000 1.024 186 V CB -0.139 31.655 31.823 -0.049 0.000 0.651 186 V HN 0.435 nan 8.190 nan 0.000 0.449 187 I N -1.656 118.820 120.570 -0.157 0.000 2.841 187 I HA 0.357 4.524 4.170 -0.004 0.000 0.298 187 I C -1.032 174.893 176.117 -0.320 0.000 1.304 187 I CA -0.207 60.963 61.300 -0.217 0.000 1.019 187 I CB 2.511 40.446 38.000 -0.107 0.000 1.282 187 I HN -0.050 nan 8.210 nan 0.000 0.432 188 T N 7.249 121.478 114.554 -0.541 0.000 2.771 188 T HA 0.570 4.918 4.350 -0.004 0.000 0.281 188 T C -0.316 174.213 174.700 -0.284 0.000 0.982 188 T CA -0.219 61.532 62.100 -0.581 0.000 0.978 188 T CB 0.740 68.834 68.868 -1.291 0.000 0.930 188 T HN 0.256 nan 8.240 nan 0.000 0.447 189 I N 4.083 124.587 120.570 -0.109 0.000 2.339 189 I HA 0.282 4.449 4.170 -0.004 0.000 0.290 189 I C -0.030 176.155 176.117 0.114 0.000 0.994 189 I CA -0.909 60.417 61.300 0.043 0.000 1.191 189 I CB 0.983 39.032 38.000 0.082 0.000 1.343 189 I HN 0.464 nan 8.210 nan 0.000 0.458 190 N N 6.461 125.261 118.700 0.166 0.000 2.437 190 N HA 0.100 4.837 4.740 -0.004 0.000 0.243 190 N C -0.928 174.712 175.510 0.217 0.000 1.041 190 N CA -0.242 52.916 53.050 0.180 0.000 0.940 190 N CB 0.874 39.445 38.487 0.140 0.000 1.133 190 N HN 0.459 nan 8.380 nan 0.000 0.506 191 Y N 2.339 122.719 120.300 0.134 0.000 2.518 191 Y HA 0.197 4.745 4.550 -0.004 0.000 0.344 191 Y C -0.187 175.859 175.900 0.242 0.000 0.982 191 Y CA -0.863 57.334 58.100 0.163 0.000 1.234 191 Y CB 0.363 38.910 38.460 0.145 0.000 1.114 191 Y HN 0.441 nan 8.280 nan 0.000 0.515 192 C N 6.255 125.559 119.300 0.007 0.000 2.281 192 C HA 0.626 5.083 4.460 -0.004 0.000 0.336 192 C C -0.281 174.876 174.990 0.277 0.000 1.217 192 C CA -1.074 58.054 59.018 0.185 0.000 1.730 192 C CB -1.184 26.644 27.740 0.147 0.000 2.338 192 C HN 0.562 nan 8.230 nan 0.000 0.521 193 V N 3.908 124.128 119.914 0.512 0.000 2.588 193 V HA 0.476 4.594 4.120 -0.004 0.000 0.304 193 V C 0.231 176.721 176.094 0.660 0.000 1.042 193 V CA -0.490 62.111 62.300 0.501 0.000 0.877 193 V CB 1.638 33.697 31.823 0.395 0.000 0.996 193 V HN 0.880 nan 8.190 nan 0.000 0.425 194 N N 2.554 121.614 118.700 0.601 0.000 2.725 194 N HA -0.268 4.470 4.740 -0.004 0.000 0.251 194 N C -0.905 174.941 175.510 0.561 0.000 1.031 194 N CA 0.742 54.173 53.050 0.636 0.000 0.720 194 N CB -1.062 37.797 38.487 0.619 0.000 0.930 194 N HN 0.815 nan 8.380 nan 0.000 0.543 195 Y N -0.252 120.320 120.300 0.453 0.000 2.323 195 Y HA 0.624 5.171 4.550 -0.004 0.000 0.331 195 Y C 0.713 176.856 175.900 0.404 0.000 1.092 195 Y CA 0.084 58.414 58.100 0.384 0.000 1.150 195 Y CB 1.341 40.035 38.460 0.390 0.000 1.200 195 Y HN 0.185 nan 8.280 nan 0.000 0.472 196 G N 2.802 111.348 108.800 -0.424 0.000 2.741 196 G HA2 0.415 4.373 3.960 -0.004 0.000 0.293 196 G HA3 0.415 4.373 3.960 -0.004 0.000 0.293 196 G C 0.379 174.980 174.900 -0.498 0.000 1.457 196 G CA -0.290 44.700 45.100 -0.183 0.000 1.098 196 G HN 1.023 nan 8.290 nan 0.000 0.536 197 G N 1.309 110.033 108.800 -0.126 0.000 2.446 197 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.217 197 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.217 197 G C 1.683 176.575 174.900 -0.013 0.000 1.168 197 G CA 0.750 45.847 45.100 -0.005 0.000 0.771 197 G HN 0.619 nan 8.290 nan 0.000 0.551 198 R N -0.246 120.269 120.500 0.026 0.000 2.091 198 R HA -0.071 4.267 4.340 -0.004 0.000 0.238 198 R C 2.870 179.161 176.300 -0.016 0.000 1.136 198 R CA 1.780 57.897 56.100 0.027 0.000 0.959 198 R CB -0.756 29.571 30.300 0.045 0.000 0.856 198 R HN 0.320 nan 8.270 nan 0.000 0.437 199 T N 0.642 115.167 114.554 -0.048 0.000 2.708 199 T HA -0.207 4.140 4.350 -0.004 0.000 0.266 199 T C 1.689 176.334 174.700 -0.092 0.000 1.037 199 T CA 1.600 63.667 62.100 -0.054 0.000 1.146 199 T CB -0.177 68.665 68.868 -0.044 0.000 0.865 199 T HN 0.440 nan 8.240 nan 0.000 0.435 200 E N 0.733 120.829 120.200 -0.173 0.000 2.058 200 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 200 E C 2.149 178.679 176.600 -0.116 0.000 0.997 200 E CA 1.161 57.461 56.400 -0.166 0.000 0.801 200 E CB -0.309 29.255 29.700 -0.226 0.000 0.746 200 E HN 0.494 nan 8.360 nan 0.000 0.450 201 I N 0.815 121.331 120.570 -0.090 0.000 2.208 201 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 201 I C 2.473 178.540 176.117 -0.082 0.000 1.097 201 I CA 1.549 62.790 61.300 -0.098 0.000 1.363 201 I CB -0.371 37.625 38.000 -0.006 0.000 1.051 201 I HN 0.195 nan 8.210 nan 0.000 0.413 202 T N 0.099 114.624 114.554 -0.049 0.000 2.720 202 T HA -0.200 4.147 4.350 -0.004 0.000 0.268 202 T C 1.725 176.397 174.700 -0.047 0.000 1.037 202 T CA 1.466 63.544 62.100 -0.038 0.000 1.144 202 T CB -0.296 68.561 68.868 -0.018 0.000 0.864 202 T HN 0.435 nan 8.240 nan 0.000 0.444 203 E N 1.040 121.210 120.200 -0.051 0.000 2.110 203 E HA -0.074 4.273 4.350 -0.004 0.000 0.193 203 E C 2.575 179.143 176.600 -0.054 0.000 0.988 203 E CA 0.952 57.326 56.400 -0.043 0.000 0.804 203 E CB -0.238 29.441 29.700 -0.036 0.000 0.745 203 E HN 0.495 nan 8.360 nan 0.000 0.458 204 A N 0.951 123.722 122.820 -0.082 0.000 1.877 204 A HA -0.196 4.122 4.320 -0.004 0.000 0.216 204 A C 2.402 179.908 177.584 -0.131 0.000 1.186 204 A CA 1.960 53.941 52.037 -0.093 0.000 0.620 204 A CB -0.971 17.935 19.000 -0.157 0.000 0.822 204 A HN 0.181 nan 8.150 nan 0.000 0.443 205 T N -0.527 113.955 114.554 -0.120 0.000 2.720 205 T HA -0.168 4.180 4.350 -0.004 0.000 0.268 205 T C 2.088 176.726 174.700 -0.103 0.000 1.037 205 T CA 1.794 63.827 62.100 -0.112 0.000 1.144 205 T CB -0.222 68.603 68.868 -0.072 0.000 0.864 205 T HN 0.499 nan 8.240 nan 0.000 0.444 206 R N 0.785 121.240 120.500 -0.075 0.000 2.073 206 R HA -0.043 4.294 4.340 -0.004 0.000 0.234 206 R C 2.636 178.894 176.300 -0.070 0.000 1.134 206 R CA 1.387 57.453 56.100 -0.057 0.000 0.952 206 R CB -0.155 30.126 30.300 -0.032 0.000 0.850 206 R HN 0.518 nan 8.270 nan 0.000 0.433 207 E N 0.252 120.407 120.200 -0.075 0.000 2.070 207 E HA -0.243 4.105 4.350 -0.004 0.000 0.197 207 E C 2.032 178.519 176.600 -0.187 0.000 1.004 207 E CA 1.461 57.819 56.400 -0.070 0.000 0.805 207 E CB -0.201 29.511 29.700 0.020 0.000 0.744 207 E HN 0.362 nan 8.360 nan 0.000 0.451 208 I N 1.116 121.486 120.570 -0.334 0.000 2.179 208 I HA -0.282 3.885 4.170 -0.004 0.000 0.242 208 I C 2.613 178.620 176.117 -0.184 0.000 1.088 208 I CA 1.005 62.072 61.300 -0.387 0.000 1.357 208 I CB -0.346 37.425 38.000 -0.381 0.000 1.051 208 I HN 0.073 nan 8.210 nan 0.000 0.409 209 A N 0.850 123.595 122.820 -0.126 0.000 1.908 209 A HA -0.241 4.077 4.320 -0.004 0.000 0.218 209 A C 2.381 179.932 177.584 -0.055 0.000 1.181 209 A CA 1.691 53.683 52.037 -0.074 0.000 0.627 209 A CB -0.630 18.337 19.000 -0.055 0.000 0.818 209 A HN 0.327 nan 8.150 nan 0.000 0.445 210 R N -0.577 119.892 120.500 -0.052 0.000 2.091 210 R HA -0.124 4.214 4.340 -0.004 0.000 0.238 210 R C 2.113 178.398 176.300 -0.025 0.000 1.136 210 R CA 1.416 57.498 56.100 -0.029 0.000 0.959 210 R CB -0.292 29.997 30.300 -0.018 0.000 0.856 210 R HN 0.512 nan 8.270 nan 0.000 0.437 211 E N 0.324 120.502 120.200 -0.037 0.000 2.077 211 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 211 E C 2.189 178.776 176.600 -0.022 0.000 0.989 211 E CA 1.057 57.445 56.400 -0.020 0.000 0.800 211 E CB -0.222 29.466 29.700 -0.020 0.000 0.746 211 E HN 0.141 nan 8.360 nan 0.000 0.452 212 V N 1.736 121.628 119.914 -0.037 0.000 2.295 212 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 212 V C 2.489 178.572 176.094 -0.018 0.000 1.049 212 V CA 1.853 64.137 62.300 -0.028 0.000 1.024 212 V CB -0.934 30.868 31.823 -0.035 0.000 0.648 212 V HN 0.251 nan 8.190 nan 0.000 0.447 213 A N 0.003 122.812 122.820 -0.019 0.000 1.940 213 A HA -0.108 4.209 4.320 -0.004 0.000 0.219 213 A C 2.206 179.785 177.584 -0.008 0.000 1.176 213 A CA 1.973 54.003 52.037 -0.013 0.000 0.631 213 A CB -0.630 18.362 19.000 -0.013 0.000 0.814 213 A HN 0.630 nan 8.150 nan 0.000 0.446 214 A N -1.870 120.946 122.820 -0.006 0.000 2.238 214 A HA 0.411 4.729 4.320 -0.004 0.000 0.208 214 A C 1.790 179.374 177.584 -0.000 0.000 1.177 214 A CA 1.154 53.190 52.037 -0.002 0.000 0.804 214 A CB -1.027 17.974 19.000 0.002 0.000 0.823 214 A HN 1.901 nan 8.150 nan 0.000 0.482 215 G N -0.658 108.141 108.800 -0.002 0.000 2.162 215 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.260 215 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.260 215 G C 0.942 175.843 174.900 0.002 0.000 0.976 215 G CA 0.597 45.696 45.100 -0.001 0.000 0.655 215 G HN 0.550 nan 8.290 nan 0.000 0.533 216 R N -1.260 119.242 120.500 0.003 0.000 2.312 216 R HA 0.430 4.767 4.340 -0.004 0.000 0.205 216 R C 0.183 176.489 176.300 0.010 0.000 0.904 216 R CA 0.304 56.409 56.100 0.009 0.000 1.052 216 R CB 0.386 30.695 30.300 0.014 0.000 1.014 216 R HN 0.384 nan 8.270 nan 0.000 0.503 217 L N 0.725 121.949 121.223 0.002 0.000 2.470 217 L HA 0.349 4.686 4.340 -0.004 0.000 0.268 217 L C -1.401 175.466 176.870 -0.005 0.000 0.964 217 L CA -0.870 53.971 54.840 0.001 0.000 0.839 217 L CB 1.812 43.865 42.059 -0.009 0.000 1.276 217 L HN -0.172 nan 8.230 nan 0.000 0.403 218 N N 6.053 124.753 118.700 0.000 0.000 2.411 218 N HA 0.298 5.036 4.740 -0.004 0.000 0.259 218 N C -1.986 173.522 175.510 -0.003 0.000 1.103 218 N CA -1.805 51.244 53.050 -0.001 0.000 0.954 218 N CB 1.593 40.082 38.487 0.003 0.000 1.085 218 N HN 0.417 nan 8.380 nan 0.000 0.485 219 P HA -0.153 nan 4.420 nan 0.000 0.217 219 P C 0.565 177.865 177.300 -0.001 0.000 1.151 219 P CA 1.253 64.348 63.100 -0.009 0.000 0.849 219 P CB 0.352 32.047 31.700 -0.008 0.000 0.787 220 E N -1.037 119.165 120.200 0.002 0.000 2.409 220 E HA -0.097 4.250 4.350 -0.004 0.000 0.198 220 E C 1.469 178.075 176.600 0.010 0.000 1.024 220 E CA 0.720 57.124 56.400 0.007 0.000 0.861 220 E CB -0.295 29.409 29.700 0.006 0.000 0.788 220 E HN 0.292 nan 8.360 nan 0.000 0.521 221 R N 0.122 120.628 120.500 0.010 0.000 2.362 221 R HA 0.269 4.607 4.340 -0.004 0.000 0.227 221 R C 0.717 177.029 176.300 0.020 0.000 0.905 221 R CA -0.271 55.838 56.100 0.015 0.000 1.067 221 R CB 0.115 30.423 30.300 0.014 0.000 1.078 221 R HN 0.160 nan 8.270 nan 0.000 0.516 222 I N 2.346 122.925 120.570 0.015 0.000 2.533 222 I HA -0.020 4.148 4.170 -0.004 0.000 0.284 222 I C 0.957 177.095 176.117 0.035 0.000 1.109 222 I CA 0.479 61.789 61.300 0.018 0.000 1.412 222 I CB 0.829 38.828 38.000 -0.001 0.000 1.396 222 I HN 0.049 nan 8.210 nan 0.000 0.543 223 T N 0.424 115.009 114.554 0.051 0.000 2.831 223 T HA 0.335 4.683 4.350 -0.004 0.000 0.287 223 T C 0.749 175.516 174.700 0.112 0.000 1.070 223 T CA -0.820 61.324 62.100 0.073 0.000 1.010 223 T CB 1.485 70.392 68.868 0.065 0.000 1.264 223 T HN 0.573 nan 8.240 nan 0.000 0.532 224 E N 0.477 120.774 120.200 0.162 0.000 2.130 224 E HA -0.140 4.208 4.350 -0.004 0.000 0.196 224 E C 2.202 178.960 176.600 0.263 0.000 0.998 224 E CA 1.647 58.227 56.400 0.299 0.000 0.806 224 E CB -0.235 29.636 29.700 0.286 0.000 0.738 224 E HN 0.573 nan 8.360 nan 0.000 0.459 225 S N 0.213 116.008 115.700 0.158 0.000 2.399 225 S HA -0.127 4.341 4.470 -0.004 0.000 0.231 225 S C 2.079 176.723 174.600 0.073 0.000 1.022 225 S CA 1.392 59.658 58.200 0.110 0.000 0.983 225 S CB -0.279 62.963 63.200 0.069 0.000 0.803 225 S HN 0.320 nan 8.310 nan 0.000 0.480 226 T N 2.744 117.346 114.554 0.080 0.000 2.720 226 T HA -0.007 4.341 4.350 -0.004 0.000 0.268 226 T C 1.730 176.496 174.700 0.109 0.000 1.037 226 T CA 1.114 63.280 62.100 0.110 0.000 1.144 226 T CB -0.408 68.507 68.868 0.079 0.000 0.864 226 T HN 0.328 nan 8.240 nan 0.000 0.444 227 I N 1.356 121.907 120.570 -0.032 0.000 2.179 227 I HA -0.184 3.983 4.170 -0.004 0.000 0.242 227 I C 3.012 178.921 176.117 -0.346 0.000 1.088 227 I CA 1.146 62.295 61.300 -0.251 0.000 1.357 227 I CB -0.588 37.099 38.000 -0.523 0.000 1.051 227 I HN 0.207 nan 8.210 nan 0.000 0.409 228 A N 1.047 123.702 122.820 -0.275 0.000 1.883 228 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 228 A C 2.353 179.854 177.584 -0.138 0.000 1.186 228 A CA 1.722 53.638 52.037 -0.203 0.000 0.624 228 A CB -0.687 18.357 19.000 0.073 0.000 0.822 228 A HN 0.352 nan 8.150 nan 0.000 0.444 229 R N -1.703 118.741 120.500 -0.093 0.000 2.193 229 R HA -0.121 4.217 4.340 -0.004 0.000 0.229 229 R C 1.298 177.436 176.300 -0.271 0.000 1.110 229 R CA 1.552 57.554 56.100 -0.163 0.000 0.988 229 R CB -0.315 29.874 30.300 -0.186 0.000 0.871 229 R HN 0.748 nan 8.270 nan 0.000 0.458 230 H N -0.797 118.193 119.070 -0.133 0.000 2.586 230 H HA 0.212 4.766 4.556 -0.004 0.000 0.273 230 H C 0.095 175.335 175.328 -0.147 0.000 0.997 230 H CA -0.336 55.639 56.048 -0.122 0.000 1.177 230 H CB 0.369 30.062 29.762 -0.116 0.000 1.471 230 H HN -0.056 nan 8.280 nan 0.000 0.538 231 L N 1.111 122.267 121.223 -0.110 0.000 2.482 231 L HA -0.077 4.260 4.340 -0.004 0.000 0.273 231 L C 2.098 178.917 176.870 -0.086 0.000 1.228 231 L CA 0.372 55.132 54.840 -0.133 0.000 0.827 231 L CB 0.589 42.534 42.059 -0.189 0.000 1.099 231 L HN 0.348 nan 8.230 nan 0.000 0.494 232 Q N 1.264 121.015 119.800 -0.081 0.000 2.077 232 Q HA -0.158 4.180 4.340 -0.004 0.000 0.206 232 Q C 0.156 176.118 176.000 -0.063 0.000 0.989 232 Q CA 1.528 57.283 55.803 -0.079 0.000 0.853 232 Q CB 0.271 28.930 28.738 -0.133 0.000 0.907 232 Q HN 0.413 nan 8.270 nan 0.000 0.418 233 R N 0.509 120.977 120.500 -0.054 0.000 2.477 233 R HA 0.225 4.562 4.340 -0.004 0.000 0.285 233 R C -2.141 174.137 176.300 -0.037 0.000 1.415 233 R CA -1.676 54.409 56.100 -0.025 0.000 1.446 233 R CB 1.046 31.347 30.300 0.002 0.000 1.110 233 R HN 0.287 nan 8.270 nan 0.000 0.590 234 P HA -0.122 nan 4.420 nan 0.000 0.228 234 P C 0.433 177.697 177.300 -0.060 0.000 1.151 234 P CA 0.939 64.000 63.100 -0.066 0.000 0.770 234 P CB 0.300 31.951 31.700 -0.081 0.000 0.786 235 D N -0.465 119.913 120.400 -0.037 0.000 2.355 235 D HA -0.047 4.590 4.640 -0.004 0.000 0.218 235 D C 0.780 176.935 176.300 -0.243 0.000 1.004 235 D CA -0.128 53.847 54.000 -0.042 0.000 0.880 235 D CB -0.868 39.990 40.800 0.096 0.000 0.911 235 D HN 0.212 nan 8.370 nan 0.000 0.528 236 I N 2.914 123.315 120.570 -0.282 0.000 2.517 236 I HA 0.097 4.264 4.170 -0.004 0.000 0.285 236 I C -1.727 174.073 176.117 -0.528 0.000 1.106 236 I CA -1.482 59.461 61.300 -0.595 0.000 1.402 236 I CB 0.505 38.346 38.000 -0.266 0.000 1.399 236 I HN -0.107 nan 8.210 nan 0.000 0.535 237 P HA 0.164 nan 4.420 nan 0.000 0.277 237 P C -0.836 176.396 177.300 -0.114 0.000 1.271 237 P CA -0.571 62.284 63.100 -0.410 0.000 0.795 237 P CB 0.545 31.936 31.700 -0.516 0.000 1.101 238 D N -0.582 119.790 120.400 -0.047 0.000 2.478 238 D HA 0.026 4.664 4.640 -0.004 0.000 0.234 238 D C 0.008 176.318 176.300 0.017 0.000 1.154 238 D CA 0.270 54.273 54.000 0.005 0.000 0.874 238 D CB 0.174 40.977 40.800 0.004 0.000 1.198 238 D HN -0.023 nan 8.370 nan 0.000 0.455 239 V N 3.125 122.953 119.914 -0.143 0.000 2.508 239 V HA -0.000 4.117 4.120 -0.004 0.000 0.281 239 V C 1.203 177.212 176.094 -0.143 0.000 1.041 239 V CA 0.057 62.125 62.300 -0.388 0.000 1.016 239 V CB 1.204 32.763 31.823 -0.440 0.000 0.984 239 V HN 0.461 nan 8.190 nan 0.000 0.478 240 D N 3.010 123.339 120.400 -0.118 0.000 2.259 240 D HA 0.088 4.725 4.640 -0.004 0.000 0.216 240 D C 0.276 176.534 176.300 -0.070 0.000 0.961 240 D CA 0.676 54.668 54.000 -0.013 0.000 0.878 240 D CB 0.624 41.405 40.800 -0.032 0.000 1.009 240 D HN 0.331 nan 8.370 nan 0.000 0.490 241 L N 0.609 121.704 121.223 -0.215 0.000 2.343 241 L HA 0.395 4.732 4.340 -0.004 0.000 0.278 241 L C -1.559 175.259 176.870 -0.087 0.000 0.996 241 L CA -0.795 53.951 54.840 -0.156 0.000 0.831 241 L CB 1.550 43.435 42.059 -0.289 0.000 1.232 241 L HN -0.220 nan 8.230 nan 0.000 0.413 242 F N 6.071 125.904 119.950 -0.196 0.000 2.388 242 F HA 0.632 5.156 4.527 -0.005 0.000 0.358 242 F C -1.141 174.631 175.800 -0.048 0.000 1.122 242 F CA -0.556 57.373 58.000 -0.118 0.000 1.056 242 F CB 0.837 39.738 39.000 -0.165 0.000 1.155 242 F HN 0.359 nan 8.300 nan 0.000 0.461 243 L N 6.710 127.895 121.223 -0.062 0.000 2.334 243 L HA 0.630 4.967 4.340 -0.004 0.000 0.276 243 L C -0.591 176.301 176.870 0.036 0.000 1.014 243 L CA -0.971 53.886 54.840 0.027 0.000 0.815 243 L CB 2.186 44.262 42.059 0.028 0.000 1.268 243 L HN 0.602 nan 8.230 nan 0.000 0.428 244 R N 0.908 121.526 120.500 0.196 0.000 2.621 244 R HA 0.551 4.889 4.340 -0.004 0.000 0.284 244 R C -0.665 175.781 176.300 0.243 0.000 0.998 244 R CA -0.402 55.846 56.100 0.247 0.000 0.895 244 R CB 2.178 32.784 30.300 0.510 0.000 1.195 244 R HN 0.777 nan 8.270 nan 0.000 0.450 245 T N 0.036 114.670 114.554 0.134 0.000 2.862 245 T HA 0.297 4.645 4.350 -0.004 0.000 0.276 245 T C 0.656 175.455 174.700 0.163 0.000 0.974 245 T CA 0.253 62.453 62.100 0.167 0.000 0.966 245 T CB 1.335 70.292 68.868 0.147 0.000 1.072 245 T HN 1.217 nan 8.240 nan 0.000 0.538 246 S N -1.497 114.305 115.700 0.169 0.000 2.765 246 S HA -0.133 4.335 4.470 -0.004 0.000 0.266 246 S C 1.834 176.495 174.600 0.101 0.000 1.302 246 S CA 1.316 59.592 58.200 0.127 0.000 1.274 246 S CB -2.344 60.912 63.200 0.093 0.000 1.559 246 S HN 2.898 nan 8.310 nan 0.000 0.658 247 G N 0.483 109.359 108.800 0.126 0.000 2.205 247 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.261 247 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.261 247 G C -0.300 174.598 174.900 -0.003 0.000 0.980 247 G CA 0.517 45.669 45.100 0.088 0.000 0.632 247 G HN 0.930 nan 8.290 nan 0.000 0.533 248 E N 1.098 121.288 120.200 -0.016 0.000 2.299 248 E HA 0.183 4.530 4.350 -0.004 0.000 0.272 248 E C 0.464 176.831 176.600 -0.388 0.000 1.043 248 E CA 0.214 56.538 56.400 -0.127 0.000 0.895 248 E CB 0.343 30.010 29.700 -0.055 0.000 1.011 248 E HN 0.576 nan 8.360 nan 0.000 0.432 249 Q N 4.256 123.684 119.800 -0.620 0.000 3.008 249 Q HA 0.260 4.597 4.340 -0.004 0.000 0.307 249 Q C -0.331 175.175 176.000 -0.823 0.000 1.273 249 Q CA -0.021 54.967 55.803 -1.358 0.000 1.091 249 Q CB 0.561 28.699 28.738 -1.000 0.000 1.393 249 Q HN 0.131 nan 8.270 nan 0.000 0.521 250 R N -0.208 119.987 120.500 -0.509 0.000 2.698 250 R HA 0.207 4.545 4.340 -0.004 0.000 0.275 250 R C 0.677 177.000 176.300 0.038 0.000 1.001 250 R CA -0.280 55.706 56.100 -0.191 0.000 0.896 250 R CB 1.440 31.686 30.300 -0.090 0.000 1.218 250 R HN 0.334 nan 8.270 nan 0.000 0.462 251 S N 0.070 115.741 115.700 -0.048 0.000 2.470 251 S HA -0.058 4.409 4.470 -0.004 0.000 0.225 251 S C 0.507 175.312 174.600 0.340 0.000 1.006 251 S CA 0.479 58.698 58.200 0.031 0.000 0.934 251 S CB 0.013 63.058 63.200 -0.260 0.000 0.778 251 S HN 0.610 nan 8.310 nan 0.000 0.517 252 S N 1.952 117.780 115.700 0.214 0.000 3.614 252 S HA -0.205 4.262 4.470 -0.004 0.000 0.360 252 S C 0.442 175.270 174.600 0.380 0.000 1.023 252 S CA 0.798 59.154 58.200 0.260 0.000 1.114 252 S CB -2.371 60.985 63.200 0.260 0.000 0.907 252 S HN 0.917 nan 8.310 nan 0.000 0.470 253 N N -1.405 117.475 118.700 0.301 0.000 2.782 253 N HA -0.204 4.534 4.740 -0.004 0.000 0.251 253 N C -0.589 175.180 175.510 0.433 0.000 1.101 253 N CA 1.209 54.443 53.050 0.305 0.000 0.764 253 N CB -1.494 37.154 38.487 0.270 0.000 1.122 253 N HN 0.588 nan 8.380 nan 0.000 0.561 254 F N 1.706 121.787 119.950 0.220 0.000 2.404 254 F HA 0.451 4.975 4.527 -0.004 0.000 0.345 254 F C 0.793 176.681 175.800 0.147 0.000 1.110 254 F CA -0.599 57.379 58.000 -0.038 0.000 1.130 254 F CB 0.403 39.217 39.000 -0.310 0.000 1.129 254 F HN 0.122 nan 8.300 nan 0.000 0.500 255 M N 6.582 125.876 119.600 -0.510 0.000 2.206 255 M HA -0.274 4.204 4.480 -0.004 0.000 0.197 255 M C 0.701 177.011 176.300 0.018 0.000 0.375 255 M CA 0.384 55.465 55.300 -0.365 0.000 0.410 255 M CB -2.366 29.818 32.600 -0.694 0.000 1.204 255 M HN 0.771 nan 8.290 nan 0.000 0.932 256 L N 0.409 121.737 121.223 0.176 0.000 1.994 256 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 256 L C 2.050 179.015 176.870 0.158 0.000 1.071 256 L CA 2.489 57.426 54.840 0.161 0.000 0.745 256 L CB -0.593 41.574 42.059 0.180 0.000 0.892 256 L HN 0.760 nan 8.230 nan 0.000 0.431 257 W N 0.236 121.551 121.300 0.024 0.000 2.335 257 W HA -0.275 4.384 4.660 -0.001 0.000 0.311 257 W C 2.163 178.681 176.519 -0.002 0.000 1.213 257 W CA 1.930 59.282 57.345 0.011 0.000 1.274 257 W CB -0.136 29.332 29.460 0.013 0.000 1.148 257 W HN 0.338 nan 8.180 nan 0.000 0.498 258 Q N 0.178 120.084 119.800 0.176 0.000 2.245 258 Q HA 0.023 4.361 4.340 -0.004 0.000 0.201 258 Q C 1.989 177.961 176.000 -0.046 0.000 0.955 258 Q CA 1.706 57.547 55.803 0.064 0.000 0.870 258 Q CB -0.653 28.118 28.738 0.056 0.000 0.945 258 Q HN 0.204 nan 8.270 nan 0.000 0.461 259 A N -0.001 122.784 122.820 -0.058 0.000 2.415 259 A HA 0.502 4.820 4.320 -0.004 0.000 0.248 259 A C 1.817 179.320 177.584 -0.136 0.000 1.299 259 A CA 0.500 52.484 52.037 -0.089 0.000 0.899 259 A CB -0.367 18.627 19.000 -0.011 0.000 0.997 259 A HN 0.277 nan 8.150 nan 0.000 0.506 260 A N -0.793 121.943 122.820 -0.140 0.000 1.958 260 A HA -0.163 4.154 4.320 -0.004 0.000 0.221 260 A C 1.463 178.853 177.584 -0.323 0.000 1.178 260 A CA 1.641 53.549 52.037 -0.215 0.000 0.642 260 A CB -0.538 18.319 19.000 -0.239 0.000 0.816 260 A HN 0.600 nan 8.150 nan 0.000 0.453 261 Y N -1.020 119.218 120.300 -0.103 0.000 2.660 261 Y HA 0.542 5.089 4.550 -0.004 0.000 0.254 261 Y C 1.165 176.984 175.900 -0.135 0.000 1.176 261 Y CA -0.449 57.602 58.100 -0.082 0.000 1.195 261 Y CB -0.083 38.423 38.460 0.076 0.000 1.190 261 Y HN 0.357 nan 8.280 nan 0.000 0.535 262 A N 0.420 123.158 122.820 -0.137 0.000 2.445 262 A HA 0.178 4.496 4.320 -0.004 0.000 0.242 262 A C 0.292 177.666 177.584 -0.349 0.000 1.075 262 A CA -0.343 51.566 52.037 -0.214 0.000 0.777 262 A CB 0.255 19.080 19.000 -0.292 0.000 1.013 262 A HN 0.200 nan 8.150 nan 0.000 0.493 263 E N 0.623 120.724 120.200 -0.166 0.000 2.289 263 E HA 0.249 4.596 4.350 -0.004 0.000 0.278 263 E C -1.346 175.118 176.600 -0.228 0.000 1.032 263 E CA 0.328 56.649 56.400 -0.132 0.000 0.854 263 E CB 0.640 30.403 29.700 0.105 0.000 1.046 263 E HN 0.492 nan 8.360 nan 0.000 0.409 264 Y N 1.693 121.950 120.300 -0.071 0.000 2.320 264 Y HA 0.384 4.932 4.550 -0.003 0.000 0.334 264 Y C 0.488 176.214 175.900 -0.290 0.000 1.055 264 Y CA -0.442 57.501 58.100 -0.261 0.000 1.143 264 Y CB 0.984 39.186 38.460 -0.429 0.000 1.193 264 Y HN 0.281 nan 8.280 nan 0.000 0.477 265 I N 4.555 125.018 120.570 -0.178 0.000 2.447 265 I HA 0.276 4.444 4.170 -0.004 0.000 0.287 265 I C -1.425 174.559 176.117 -0.222 0.000 1.023 265 I CA -0.676 60.556 61.300 -0.113 0.000 1.083 265 I CB 1.255 39.287 38.000 0.054 0.000 1.245 265 I HN 0.370 nan 8.210 nan 0.000 0.434 266 F N 4.783 124.850 119.950 0.196 0.000 2.347 266 F HA 0.433 4.958 4.527 -0.003 0.000 0.366 266 F C 0.336 176.225 175.800 0.148 0.000 1.107 266 F CA -0.563 57.535 58.000 0.163 0.000 1.058 266 F CB 1.158 40.224 39.000 0.110 0.000 1.236 266 F HN 0.349 nan 8.300 nan 0.000 0.456 267 Q N 2.358 122.351 119.800 0.322 0.000 2.245 267 Q HA 0.216 4.553 4.340 -0.004 0.000 0.256 267 Q C 0.113 176.258 176.000 0.241 0.000 0.942 267 Q CA -0.717 55.245 55.803 0.266 0.000 0.896 267 Q CB 1.840 30.763 28.738 0.307 0.000 1.272 267 Q HN 0.494 nan 8.270 nan 0.000 0.442 268 D N 1.221 121.736 120.400 0.192 0.000 2.224 268 D HA -0.066 4.571 4.640 -0.004 0.000 0.205 268 D C -0.054 176.347 176.300 0.168 0.000 0.965 268 D CA 0.886 54.979 54.000 0.155 0.000 0.852 268 D CB 0.258 41.127 40.800 0.116 0.000 0.947 268 D HN 0.303 nan 8.370 nan 0.000 0.494 269 K N 0.830 121.352 120.400 0.204 0.000 2.524 269 K HA 0.030 4.348 4.320 -0.004 0.000 0.279 269 K C 0.194 176.944 176.600 0.249 0.000 0.993 269 K CA 0.001 56.423 56.287 0.225 0.000 1.030 269 K CB 0.475 33.143 32.500 0.279 0.000 0.891 269 K HN -0.001 nan 8.250 nan 0.000 0.488 270 L N 4.206 125.567 121.223 0.229 0.000 2.417 270 L HA 0.003 4.340 4.340 -0.004 0.000 0.268 270 L C 1.685 178.696 176.870 0.235 0.000 1.158 270 L CA -0.300 54.683 54.840 0.238 0.000 0.819 270 L CB 0.541 42.771 42.059 0.285 0.000 1.112 270 L HN 0.861 nan 8.230 nan 0.000 0.458 271 W N 3.732 125.034 121.300 0.003 0.000 2.338 271 W HA -0.100 4.557 4.660 -0.005 0.000 0.304 271 W C -0.865 175.607 176.519 -0.078 0.000 1.212 271 W CA 1.324 58.637 57.345 -0.053 0.000 1.264 271 W CB -0.833 28.568 29.460 -0.099 0.000 1.142 271 W HN 0.476 nan 8.180 nan 0.000 0.512 272 P HA -0.119 nan 4.420 nan 0.000 0.222 272 P C 0.764 177.785 177.300 -0.464 0.000 1.147 272 P CA 1.740 64.447 63.100 -0.655 0.000 0.790 272 P CB -0.281 30.519 31.700 -1.500 0.000 0.780 273 D N -2.891 117.395 120.400 -0.190 0.000 2.349 273 D HA -0.019 4.619 4.640 -0.004 0.000 0.215 273 D C 0.457 176.725 176.300 -0.054 0.000 1.016 273 D CA 0.211 54.206 54.000 -0.009 0.000 0.870 273 D CB -0.229 40.661 40.800 0.148 0.000 0.917 273 D HN 0.210 nan 8.370 nan 0.000 0.524 274 Y N 1.868 121.984 120.300 -0.307 0.000 2.314 274 Y HA 0.241 4.788 4.550 -0.005 0.000 0.334 274 Y C 0.246 175.917 175.900 -0.383 0.000 1.266 274 Y CA -0.128 57.766 58.100 -0.345 0.000 1.391 274 Y CB 0.693 38.838 38.460 -0.525 0.000 1.306 274 Y HN -0.078 nan 8.280 nan 0.000 0.558 275 D N 0.397 120.459 120.400 -0.563 0.000 2.677 275 D HA 0.206 4.843 4.640 -0.004 0.000 0.298 275 D C 0.118 176.049 176.300 -0.615 0.000 1.250 275 D CA -0.843 52.889 54.000 -0.446 0.000 0.888 275 D CB 0.589 41.172 40.800 -0.361 0.000 1.397 275 D HN 0.463 nan 8.370 nan 0.000 0.461 276 R N 0.184 120.320 120.500 -0.606 0.000 2.127 276 R HA -0.052 4.286 4.340 -0.004 0.000 0.238 276 R C 1.458 177.006 176.300 -1.254 0.000 1.134 276 R CA 0.888 56.509 56.100 -0.799 0.000 0.975 276 R CB -0.404 29.435 30.300 -0.768 0.000 0.865 276 R HN 0.328 nan 8.270 nan 0.000 0.447 277 R N 0.870 120.699 120.500 -1.119 0.000 2.127 277 R HA -0.090 4.248 4.340 -0.004 0.000 0.238 277 R C 1.602 177.656 176.300 -0.411 0.000 1.134 277 R CA 1.717 57.383 56.100 -0.724 0.000 0.975 277 R CB -0.232 29.802 30.300 -0.443 0.000 0.865 277 R HN 0.419 nan 8.270 nan 0.000 0.447 278 D N 0.791 120.853 120.400 -0.563 0.000 2.117 278 D HA -0.140 4.498 4.640 -0.004 0.000 0.198 278 D C 1.919 178.087 176.300 -0.220 0.000 0.982 278 D CA 0.784 54.481 54.000 -0.505 0.000 0.828 278 D CB -0.155 39.943 40.800 -1.170 0.000 0.967 278 D HN 0.081 nan 8.370 nan 0.000 0.464 279 L N 0.647 121.748 121.223 -0.203 0.000 2.012 279 L HA -0.165 4.173 4.340 -0.004 0.000 0.210 279 L C 2.069 179.048 176.870 0.183 0.000 1.073 279 L CA 1.598 56.498 54.840 0.099 0.000 0.748 279 L CB -0.714 41.394 42.059 0.080 0.000 0.891 279 L HN 0.045 nan 8.230 nan 0.000 0.431 280 W N -0.001 121.311 121.300 0.019 0.000 2.358 280 W HA -0.076 4.582 4.660 -0.004 0.000 0.303 280 W C 2.729 179.266 176.519 0.031 0.000 1.208 280 W CA 1.348 58.706 57.345 0.022 0.000 1.274 280 W CB -1.654 27.805 29.460 -0.003 0.000 1.138 280 W HN 0.388 nan 8.180 nan 0.000 0.515 281 A N 0.592 123.550 122.820 0.231 0.000 1.940 281 A HA -0.041 4.276 4.320 -0.004 0.000 0.219 281 A C 2.267 179.942 177.584 0.152 0.000 1.176 281 A CA 2.857 54.984 52.037 0.151 0.000 0.631 281 A CB -1.090 17.959 19.000 0.081 0.000 0.814 281 A HN 0.146 nan 8.150 nan 0.000 0.446 282 A N -1.140 121.778 122.820 0.163 0.000 1.930 282 A HA -0.142 4.176 4.320 -0.004 0.000 0.217 282 A C 2.260 179.956 177.584 0.187 0.000 1.175 282 A CA 1.622 53.762 52.037 0.172 0.000 0.627 282 A CB -1.180 17.935 19.000 0.192 0.000 0.815 282 A HN 0.606 nan 8.150 nan 0.000 0.443 283 C N -0.502 118.916 119.300 0.197 0.000 2.435 283 C HA -0.040 4.417 4.460 -0.004 0.000 0.279 283 C C 2.552 177.673 174.990 0.218 0.000 1.321 283 C CA 0.946 60.084 59.018 0.201 0.000 1.752 283 C CB -1.225 26.625 27.740 0.183 0.000 1.959 283 C HN 0.657 nan 8.230 nan 0.000 0.500 284 E N 0.572 120.877 120.200 0.175 0.000 2.106 284 E HA -0.211 4.137 4.350 -0.004 0.000 0.192 284 E C 2.129 178.803 176.600 0.123 0.000 0.984 284 E CA 0.851 57.330 56.400 0.132 0.000 0.806 284 E CB -0.194 29.570 29.700 0.106 0.000 0.750 284 E HN 0.665 nan 8.360 nan 0.000 0.458 285 E N 0.231 120.512 120.200 0.136 0.000 2.047 285 E HA -0.215 4.133 4.350 -0.004 0.000 0.191 285 E C 1.960 178.629 176.600 0.115 0.000 0.987 285 E CA 0.844 57.310 56.400 0.111 0.000 0.799 285 E CB -0.141 29.628 29.700 0.116 0.000 0.752 285 E HN 0.255 nan 8.360 nan 0.000 0.449 286 Y N 0.939 121.268 120.300 0.047 0.000 2.102 286 Y HA -0.311 4.242 4.550 0.005 0.000 0.280 286 Y C 2.011 177.929 175.900 0.031 0.000 1.178 286 Y CA 1.970 60.091 58.100 0.035 0.000 1.146 286 Y CB -0.494 37.993 38.460 0.045 0.000 0.968 286 Y HN 0.086 nan 8.280 nan 0.000 0.504 287 A N -0.757 122.127 122.820 0.107 0.000 2.131 287 A HA -0.136 4.182 4.320 -0.004 0.000 0.220 287 A C 1.958 179.499 177.584 -0.072 0.000 1.158 287 A CA 1.770 53.826 52.037 0.032 0.000 0.665 287 A CB -0.935 18.131 19.000 0.110 0.000 0.795 287 A HN 0.578 nan 8.150 nan 0.000 0.460 288 S N -1.581 114.073 115.700 -0.077 0.000 2.754 288 S HA 0.352 4.819 4.470 -0.004 0.000 0.247 288 S C 0.302 174.844 174.600 -0.096 0.000 1.031 288 S CA -0.706 57.453 58.200 -0.069 0.000 1.014 288 S CB 0.142 63.328 63.200 -0.025 0.000 0.918 288 S HN 0.448 nan 8.310 nan 0.000 0.519 289 R N 1.292 121.690 120.500 -0.170 0.000 2.459 289 R HA 0.441 4.778 4.340 -0.004 0.000 0.281 289 R C -0.648 175.535 176.300 -0.193 0.000 1.050 289 R CA -0.181 55.817 56.100 -0.170 0.000 1.055 289 R CB 0.833 31.014 30.300 -0.199 0.000 1.045 289 R HN 0.158 nan 8.270 nan 0.000 0.495 290 T N 4.095 118.566 114.554 -0.138 0.000 2.744 290 T HA 0.267 4.615 4.350 -0.004 0.000 0.291 290 T C 0.177 174.778 174.700 -0.165 0.000 0.957 290 T CA -0.488 61.536 62.100 -0.127 0.000 1.002 290 T CB 0.582 69.402 68.868 -0.081 0.000 0.919 290 T HN 0.277 nan 8.240 nan 0.000 0.468 291 R N 2.321 122.700 120.500 -0.201 0.000 2.428 291 R HA 0.532 4.869 4.340 -0.004 0.000 0.294 291 R C 0.932 177.048 176.300 -0.306 0.000 1.000 291 R CA -0.761 55.125 56.100 -0.358 0.000 0.960 291 R CB 1.585 31.594 30.300 -0.484 0.000 1.076 291 R HN 0.584 nan 8.270 nan 0.000 0.475 292 R N 1.086 121.342 120.500 -0.407 0.000 2.383 292 R HA 0.169 4.506 4.340 -0.004 0.000 0.205 292 R C -0.296 175.972 176.300 -0.055 0.000 0.875 292 R CA -0.080 55.930 56.100 -0.149 0.000 1.039 292 R CB 0.367 30.618 30.300 -0.083 0.000 1.267 292 R HN 0.539 nan 8.270 nan 0.000 0.635 293 F N 0.918 120.783 119.950 -0.142 0.000 3.090 293 F HA -0.270 4.250 4.527 -0.010 0.000 0.282 293 F C 1.179 176.794 175.800 -0.309 0.000 0.923 293 F CA 1.015 58.744 58.000 -0.452 0.000 0.977 293 F CB -1.961 36.769 39.000 -0.449 0.000 0.954 293 F HN 0.464 nan 8.300 nan 0.000 0.695 294 G N -1.400 107.406 108.800 0.010 0.000 2.232 294 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.226 294 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.226 294 G C 0.486 175.403 174.900 0.028 0.000 0.996 294 G CA 0.327 45.455 45.100 0.046 0.000 0.626 294 G HN 1.350 nan 8.290 nan 0.000 0.509 295 S N 0.392 116.107 115.700 0.024 0.000 2.634 295 S HA 0.854 5.322 4.470 -0.004 0.000 0.261 295 S C 1.052 175.658 174.600 0.011 0.000 1.271 295 S CA 1.023 59.235 58.200 0.019 0.000 0.985 295 S CB 1.779 64.996 63.200 0.029 0.000 0.968 295 S HN 2.541 nan 8.310 nan 0.000 0.568 296 A N 0.000 122.824 122.820 0.007 0.000 2.254 296 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 296 A CA 0.000 52.038 52.037 0.002 0.000 0.836 296 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486