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 2vpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNWRYAHEEY EGDVQDVFAQ AFKGYVEDNS DHTVQVYRFG ELXXXXDIME DATA SEQUENCE QTQNGILQFV NQSPGFTGSL IPSAQIFFIP YLMPTDMDTV LEFFDESKAI DATA SEQUENCE NEMFPKLYAE HGLELLKMYP EGEMVVTADE PITSPEDFDN KKIRTMTNPL DATA SEQUENCE LAETYKAFGA TPTPLPWGEV YGGLQTGIID GQENPIFWIE SGGLYEVSPN DATA SEQUENCE LTFTSHGWFT TAMMANQDFY EGLSEEDQQL VQDAADAAYD HTIEHIKGLS DATA SEQUENCE EESLEKIKAA SDEVTVTRLN DEQIQAFKER APQVEEKFIE MTGEQGQELL DATA SEQUENCE DQFKADLKAV Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.221 176.300 -0.131 0.000 2.045 1 D CA 0.000 54.049 54.000 0.082 0.000 0.868 1 D CB 0.000 40.846 40.800 0.077 0.000 0.688 2 N N 0.661 119.353 118.700 -0.013 0.000 2.424 2 N HA 0.464 5.205 4.740 0.002 0.000 0.271 2 N C -1.360 174.303 175.510 0.255 0.000 0.985 2 N CA -0.510 52.559 53.050 0.031 0.000 0.921 2 N CB 0.854 39.389 38.487 0.081 0.000 1.149 2 N HN 0.184 nan 8.380 nan 0.000 0.492 3 W N 3.728 125.146 121.300 0.197 0.000 2.329 3 W HA 0.471 5.132 4.660 0.002 0.000 0.312 3 W C 0.180 176.875 176.519 0.292 0.000 1.054 3 W CA -0.837 56.650 57.345 0.237 0.000 1.245 3 W CB 0.395 30.151 29.460 0.494 0.000 1.255 3 W HN 0.280 nan 8.180 nan 0.000 0.436 4 R N 2.633 123.390 120.500 0.428 0.000 2.308 4 R HA 0.361 4.703 4.340 0.002 0.000 0.305 4 R C -1.151 175.451 176.300 0.502 0.000 1.053 4 R CA -0.609 55.752 56.100 0.434 0.000 0.957 4 R CB 1.510 32.029 30.300 0.365 0.000 1.022 4 R HN 0.543 nan 8.270 nan 0.000 0.461 5 Y N 1.096 121.635 120.300 0.398 0.000 2.346 5 Y HA 0.521 5.072 4.550 0.002 0.000 0.332 5 Y C -1.304 174.784 175.900 0.313 0.000 0.985 5 Y CA -0.850 57.462 58.100 0.353 0.000 1.112 5 Y CB 1.683 40.334 38.460 0.318 0.000 1.170 5 Y HN 0.713 nan 8.280 nan 0.000 0.447 6 A N 5.021 128.127 122.820 0.476 0.000 2.350 6 A HA 0.724 5.045 4.320 0.002 0.000 0.324 6 A C -1.509 176.274 177.584 0.331 0.000 1.118 6 A CA -0.475 51.762 52.037 0.334 0.000 0.783 6 A CB 0.653 19.733 19.000 0.133 0.000 1.236 6 A HN 0.985 nan 8.150 nan 0.000 0.457 7 H N -1.270 117.983 119.070 0.305 0.000 3.043 7 H HA 0.681 5.239 4.556 0.002 0.000 0.302 7 H C -0.191 175.242 175.328 0.174 0.000 1.506 7 H CA -0.469 55.717 56.048 0.231 0.000 1.282 7 H CB 0.890 30.831 29.762 0.298 0.000 1.914 7 H HN 0.418 nan 8.280 nan 0.000 0.625 8 E N -0.681 119.772 120.200 0.422 0.000 2.476 8 E HA 0.139 4.490 4.350 0.002 0.000 0.199 8 E C -0.317 176.447 176.600 0.274 0.000 1.021 8 E CA 0.057 56.629 56.400 0.286 0.000 0.907 8 E CB 0.632 30.429 29.700 0.162 0.000 0.974 8 E HN 0.545 nan 8.360 nan 0.000 0.489 9 E N -0.663 119.810 120.200 0.455 0.000 2.450 9 E HA 0.383 4.734 4.350 0.002 0.000 0.248 9 E C -0.938 175.833 176.600 0.285 0.000 0.930 9 E CA -0.766 55.859 56.400 0.375 0.000 0.854 9 E CB 1.054 30.998 29.700 0.406 0.000 1.355 9 E HN -0.077 nan 8.360 nan 0.000 0.402 10 Y N 0.433 121.014 120.300 0.467 0.000 2.596 10 Y HA 0.163 4.714 4.550 0.002 0.000 0.326 10 Y C 0.461 176.538 175.900 0.295 0.000 1.167 10 Y CA -0.826 57.473 58.100 0.333 0.000 1.246 10 Y CB 0.672 39.242 38.460 0.184 0.000 1.347 10 Y HN 0.449 nan 8.280 nan 0.000 0.515 11 E N 0.498 120.942 120.200 0.406 0.000 2.558 11 E HA 0.199 4.551 4.350 0.002 0.000 0.255 11 E C 0.839 177.563 176.600 0.208 0.000 0.968 11 E CA 1.278 57.829 56.400 0.253 0.000 0.939 11 E CB -0.196 29.612 29.700 0.181 0.000 0.921 11 E HN 0.854 nan 8.360 nan 0.000 0.477 12 G N 3.964 112.851 108.800 0.145 0.000 2.199 12 G HA2 -0.234 3.727 3.960 0.002 0.000 0.254 12 G HA3 -0.234 3.727 3.960 0.002 0.000 0.254 12 G C -0.011 174.944 174.900 0.092 0.000 0.982 12 G CA 0.194 45.347 45.100 0.089 0.000 0.632 12 G HN 0.657 nan 8.290 nan 0.000 0.529 13 D N -0.193 120.314 120.400 0.179 0.000 2.371 13 D HA 0.398 5.039 4.640 0.002 0.000 0.242 13 D C 1.943 178.222 176.300 -0.035 0.000 1.218 13 D CA 0.071 54.202 54.000 0.218 0.000 0.945 13 D CB 0.982 42.087 40.800 0.509 0.000 1.137 13 D HN -0.006 nan 8.370 nan 0.000 0.464 14 V N 0.978 120.745 119.914 -0.245 0.000 2.282 14 V HA -0.294 3.827 4.120 0.002 0.000 0.249 14 V C 2.368 178.431 176.094 -0.051 0.000 1.057 14 V CA 1.890 64.043 62.300 -0.244 0.000 1.032 14 V CB -0.531 31.050 31.823 -0.404 0.000 0.645 14 V HN 0.496 nan 8.190 nan 0.000 0.447 15 Q N -0.782 119.006 119.800 -0.020 0.000 2.170 15 Q HA -0.270 4.071 4.340 0.002 0.000 0.203 15 Q C 1.993 177.798 176.000 -0.325 0.000 0.976 15 Q CA 1.840 57.596 55.803 -0.079 0.000 0.858 15 Q CB -0.224 28.422 28.738 -0.152 0.000 0.907 15 Q HN 0.684 nan 8.270 nan 0.000 0.433 16 D N -0.435 119.749 120.400 -0.359 0.000 2.194 16 D HA -0.077 4.564 4.640 0.002 0.000 0.204 16 D C 1.705 177.955 176.300 -0.084 0.000 0.964 16 D CA 0.353 54.214 54.000 -0.232 0.000 0.846 16 D CB 0.306 41.135 40.800 0.048 0.000 0.962 16 D HN -0.040 nan 8.370 nan 0.000 0.490 17 V N 0.287 120.131 119.914 -0.116 0.000 2.343 17 V HA -0.179 3.942 4.120 0.002 0.000 0.247 17 V C 2.093 178.171 176.094 -0.027 0.000 1.051 17 V CA 1.524 63.745 62.300 -0.133 0.000 1.036 17 V CB -0.641 30.931 31.823 -0.418 0.000 0.654 17 V HN 0.261 nan 8.190 nan 0.000 0.451 18 F N 1.113 120.971 119.950 -0.154 0.000 2.113 18 F HA -0.116 4.412 4.527 0.002 0.000 0.297 18 F C 2.334 178.091 175.800 -0.071 0.000 1.103 18 F CA 1.575 59.486 58.000 -0.148 0.000 1.248 18 F CB -0.425 38.425 39.000 -0.250 0.000 0.999 18 F HN 0.079 nan 8.300 nan 0.000 0.475 19 A N 0.104 123.034 122.820 0.184 0.000 1.865 19 A HA -0.247 4.074 4.320 0.002 0.000 0.217 19 A C 2.108 179.617 177.584 -0.124 0.000 1.191 19 A CA 1.845 53.816 52.037 -0.110 0.000 0.623 19 A CB -0.895 17.980 19.000 -0.209 0.000 0.826 19 A HN 0.507 nan 8.150 nan 0.000 0.444 20 Q N -0.615 119.132 119.800 -0.088 0.000 2.170 20 Q HA -0.078 4.263 4.340 0.002 0.000 0.203 20 Q C 2.350 178.269 176.000 -0.134 0.000 0.976 20 Q CA 1.572 57.320 55.803 -0.093 0.000 0.858 20 Q CB -0.746 27.949 28.738 -0.071 0.000 0.907 20 Q HN 0.683 nan 8.270 nan 0.000 0.433 21 A N 0.045 122.750 122.820 -0.193 0.000 1.929 21 A HA -0.123 4.198 4.320 0.002 0.000 0.216 21 A C 1.920 179.407 177.584 -0.161 0.000 1.176 21 A CA 0.838 52.699 52.037 -0.294 0.000 0.628 21 A CB -0.673 18.060 19.000 -0.444 0.000 0.816 21 A HN 0.325 nan 8.150 nan 0.000 0.444 22 F N 0.963 120.747 119.950 -0.278 0.000 2.075 22 F HA -0.146 4.382 4.527 0.002 0.000 0.297 22 F C 2.225 177.999 175.800 -0.044 0.000 1.113 22 F CA 2.263 60.161 58.000 -0.169 0.000 1.218 22 F CB -0.235 38.710 39.000 -0.092 0.000 0.984 22 F HN 0.214 nan 8.300 nan 0.000 0.472 23 K N -0.016 120.401 120.400 0.027 0.000 2.113 23 K HA -0.154 4.167 4.320 0.002 0.000 0.208 23 K C 2.256 178.800 176.600 -0.093 0.000 1.047 23 K CA 1.670 57.937 56.287 -0.033 0.000 0.928 23 K CB -0.905 31.582 32.500 -0.022 0.000 0.716 23 K HN 0.429 nan 8.250 nan 0.000 0.446 24 G N -0.385 108.357 108.800 -0.097 0.000 2.422 24 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 24 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 24 G C 1.342 176.178 174.900 -0.107 0.000 1.140 24 G CA 0.694 45.730 45.100 -0.107 0.000 0.775 24 G HN 0.461 nan 8.290 nan 0.000 0.545 25 Y N 0.693 120.867 120.300 -0.211 0.000 2.286 25 Y HA 0.013 4.565 4.550 0.002 0.000 0.293 25 Y C 2.765 178.557 175.900 -0.181 0.000 1.124 25 Y CA 1.116 59.100 58.100 -0.192 0.000 1.178 25 Y CB 0.068 38.400 38.460 -0.213 0.000 1.010 25 Y HN 0.031 nan 8.280 nan 0.000 0.536 26 V N 0.510 120.382 119.914 -0.070 0.000 2.358 26 V HA -0.259 3.862 4.120 0.002 0.000 0.246 26 V C 1.964 177.985 176.094 -0.122 0.000 1.047 26 V CA 2.302 64.561 62.300 -0.068 0.000 1.035 26 V CB -0.468 31.296 31.823 -0.099 0.000 0.658 26 V HN 0.407 nan 8.190 nan 0.000 0.452 27 E N -0.395 119.724 120.200 -0.135 0.000 2.208 27 E HA -0.184 4.167 4.350 0.002 0.000 0.193 27 E C 1.592 178.097 176.600 -0.159 0.000 0.988 27 E CA 1.071 57.392 56.400 -0.133 0.000 0.828 27 E CB -0.073 29.563 29.700 -0.106 0.000 0.763 27 E HN 0.543 nan 8.360 nan 0.000 0.478 28 D N -0.034 120.243 120.400 -0.205 0.000 2.333 28 D HA 0.015 4.656 4.640 0.002 0.000 0.208 28 D C 0.933 177.076 176.300 -0.261 0.000 0.984 28 D CA 0.498 54.362 54.000 -0.227 0.000 0.873 28 D CB 0.189 40.831 40.800 -0.262 0.000 0.935 28 D HN 0.049 nan 8.370 nan 0.000 0.521 29 N N -0.558 117.967 118.700 -0.290 0.000 2.160 29 N HA 0.049 4.790 4.740 0.002 0.000 0.226 29 N C -0.071 175.344 175.510 -0.158 0.000 1.256 29 N CA 0.110 53.001 53.050 -0.266 0.000 0.890 29 N CB 1.544 39.774 38.487 -0.428 0.000 1.116 29 N HN 0.070 nan 8.380 nan 0.000 0.517 30 S N -0.927 114.675 115.700 -0.163 0.000 2.790 30 S HA 0.372 4.843 4.470 0.002 0.000 0.292 30 S C -0.820 173.629 174.600 -0.251 0.000 1.197 30 S CA -0.527 57.556 58.200 -0.195 0.000 0.851 30 S CB 1.457 64.556 63.200 -0.168 0.000 1.217 30 S HN -0.240 nan 8.310 nan 0.000 0.526 31 D N 0.392 120.551 120.400 -0.402 0.000 2.349 31 D HA 0.288 4.929 4.640 0.002 0.000 0.214 31 D C -0.160 175.928 176.300 -0.355 0.000 1.063 31 D CA 0.274 54.067 54.000 -0.345 0.000 0.847 31 D CB -0.145 40.460 40.800 -0.325 0.000 0.933 31 D HN 0.444 nan 8.370 nan 0.000 0.513 32 H N 0.018 118.934 119.070 -0.256 0.000 2.505 32 H HA 0.426 4.983 4.556 0.002 0.000 0.355 32 H C 0.804 175.937 175.328 -0.326 0.000 1.179 32 H CA 0.100 55.895 56.048 -0.421 0.000 1.343 32 H CB 0.990 30.251 29.762 -0.835 0.000 1.501 32 H HN -0.047 nan 8.280 nan 0.000 0.569 33 T N -1.589 112.867 114.554 -0.163 0.000 2.908 33 T HA 0.563 4.914 4.350 0.002 0.000 0.290 33 T C -0.476 174.213 174.700 -0.018 0.000 1.034 33 T CA -0.910 61.139 62.100 -0.086 0.000 1.010 33 T CB 1.258 70.098 68.868 -0.047 0.000 1.068 33 T HN 0.211 nan 8.240 nan 0.000 0.481 34 V N 2.655 122.611 119.914 0.070 0.000 2.409 34 V HA 0.446 4.567 4.120 0.002 0.000 0.291 34 V C -0.039 176.131 176.094 0.127 0.000 1.020 34 V CA -0.770 61.661 62.300 0.218 0.000 0.848 34 V CB 1.300 33.293 31.823 0.282 0.000 0.990 34 V HN 1.020 nan 8.190 nan 0.000 0.430 35 Q N 4.086 123.981 119.800 0.158 0.000 2.360 35 Q HA 0.506 4.847 4.340 0.002 0.000 0.254 35 Q C -1.253 174.731 176.000 -0.027 0.000 0.975 35 Q CA -0.353 55.454 55.803 0.007 0.000 0.912 35 Q CB 1.540 30.272 28.738 -0.010 0.000 1.212 35 Q HN 0.627 nan 8.270 nan 0.000 0.452 36 V N 5.535 125.376 119.914 -0.122 0.000 2.383 36 V HA 0.238 4.359 4.120 0.002 0.000 0.275 36 V C -0.875 175.083 176.094 -0.227 0.000 1.036 36 V CA -0.475 61.780 62.300 -0.075 0.000 0.889 36 V CB 0.505 32.280 31.823 -0.080 0.000 0.985 36 V HN 0.658 nan 8.190 nan 0.000 0.459 37 Y N 4.541 124.852 120.300 0.019 0.000 2.353 37 Y HA 0.556 5.107 4.550 0.002 0.000 0.340 37 Y C 0.820 176.572 175.900 -0.247 0.000 0.972 37 Y CA -0.537 57.527 58.100 -0.059 0.000 1.157 37 Y CB 0.981 39.426 38.460 -0.025 0.000 1.157 37 Y HN 0.547 nan 8.280 nan 0.000 0.495 38 R N 1.497 121.934 120.500 -0.104 0.000 2.580 38 R HA 0.229 4.571 4.340 0.002 0.000 0.267 38 R C -0.553 175.706 176.300 -0.067 0.000 1.125 38 R CA -0.937 55.031 56.100 -0.220 0.000 1.188 38 R CB 0.512 30.819 30.300 0.011 0.000 1.155 38 R HN 0.628 nan 8.270 nan 0.000 0.586 39 F N 1.093 120.914 119.950 -0.215 0.000 2.580 39 F HA 0.039 4.567 4.527 0.002 0.000 0.398 39 F C 1.274 177.022 175.800 -0.087 0.000 1.023 39 F CA 1.886 59.762 58.000 -0.207 0.000 1.188 39 F CB 0.104 38.810 39.000 -0.490 0.000 1.005 39 F HN 0.775 nan 8.300 nan 0.000 0.546 40 G N 4.036 112.441 108.800 -0.659 0.000 2.179 40 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 40 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 40 G C 0.838 175.641 174.900 -0.162 0.000 0.977 40 G CA 0.424 45.229 45.100 -0.491 0.000 0.641 40 G HN 0.692 nan 8.290 nan 0.000 0.533 41 E N -0.440 119.723 120.200 -0.062 0.000 2.502 41 E HA 0.299 4.650 4.350 0.002 0.000 0.194 41 E C 1.300 177.955 176.600 0.091 0.000 1.062 41 E CA 0.004 56.456 56.400 0.087 0.000 0.867 41 E CB 0.197 30.012 29.700 0.191 0.000 0.888 41 E HN 0.577 nan 8.360 nan 0.000 0.510 48 I N 0.593 121.111 120.570 -0.087 0.000 2.493 48 I HA -0.097 4.074 4.170 0.002 0.000 0.254 48 I C 1.781 177.866 176.117 -0.052 0.000 1.160 48 I CA 0.656 61.911 61.300 -0.075 0.000 1.445 48 I CB -0.286 37.679 38.000 -0.059 0.000 1.086 48 I HN 0.315 nan 8.210 nan 0.000 0.433 49 M N 2.028 121.604 119.600 -0.040 0.000 2.156 49 M HA -0.143 4.338 4.480 0.002 0.000 0.264 49 M C 2.238 178.523 176.300 -0.025 0.000 1.067 49 M CA 1.961 57.248 55.300 -0.021 0.000 1.131 49 M CB -0.790 31.805 32.600 -0.009 0.000 1.368 49 M HN 0.433 nan 8.290 nan 0.000 0.416 50 E N -0.515 119.666 120.200 -0.031 0.000 2.085 50 E HA -0.261 4.090 4.350 0.002 0.000 0.194 50 E C 1.918 178.497 176.600 -0.035 0.000 0.994 50 E CA 1.533 57.916 56.400 -0.027 0.000 0.801 50 E CB -0.204 29.478 29.700 -0.030 0.000 0.743 50 E HN 0.718 nan 8.360 nan 0.000 0.453 51 Q N -0.542 119.228 119.800 -0.051 0.000 2.297 51 Q HA -0.069 4.273 4.340 0.002 0.000 0.204 51 Q C 1.903 177.866 176.000 -0.062 0.000 0.962 51 Q CA 1.527 57.292 55.803 -0.064 0.000 0.879 51 Q CB 0.291 28.975 28.738 -0.091 0.000 0.947 51 Q HN 0.318 nan 8.270 nan 0.000 0.462 52 T N 0.485 115.006 114.554 -0.055 0.000 2.894 52 T HA -0.081 4.270 4.350 0.002 0.000 0.258 52 T C 1.667 176.340 174.700 -0.044 0.000 1.043 52 T CA 0.671 62.733 62.100 -0.063 0.000 1.141 52 T CB -0.013 68.822 68.868 -0.054 0.000 0.873 52 T HN 0.241 nan 8.240 nan 0.000 0.449 53 Q N 1.447 121.234 119.800 -0.021 0.000 2.167 53 Q HA -0.079 4.262 4.340 0.002 0.000 0.202 53 Q C 1.733 177.730 176.000 -0.005 0.000 0.970 53 Q CA 1.176 56.978 55.803 -0.001 0.000 0.855 53 Q CB -0.099 28.647 28.738 0.013 0.000 0.911 53 Q HN 0.561 nan 8.270 nan 0.000 0.438 54 N N -1.322 117.369 118.700 -0.015 0.000 2.270 54 N HA 0.063 4.805 4.740 0.002 0.000 0.198 54 N C 0.718 176.217 175.510 -0.018 0.000 1.117 54 N CA 0.813 53.856 53.050 -0.013 0.000 0.845 54 N CB 0.726 39.204 38.487 -0.015 0.000 0.980 54 N HN 0.186 nan 8.380 nan 0.000 0.486 55 G N 0.484 109.265 108.800 -0.031 0.000 2.159 55 G HA2 -0.311 3.650 3.960 0.002 0.000 0.256 55 G HA3 -0.311 3.650 3.960 0.002 0.000 0.256 55 G C 0.768 175.634 174.900 -0.056 0.000 0.977 55 G CA 0.467 45.541 45.100 -0.043 0.000 0.652 55 G HN 0.393 nan 8.290 nan 0.000 0.531 56 I N 0.002 120.540 120.570 -0.053 0.000 2.179 56 I HA 0.034 4.206 4.170 0.002 0.000 0.242 56 I C 1.568 177.647 176.117 -0.063 0.000 1.088 56 I CA 1.154 62.423 61.300 -0.051 0.000 1.357 56 I CB -0.113 37.850 38.000 -0.060 0.000 1.051 56 I HN 0.186 nan 8.210 nan 0.000 0.409 57 L N 0.134 121.305 121.223 -0.087 0.000 2.325 57 L HA 0.195 4.536 4.340 0.002 0.000 0.279 57 L C 0.744 177.479 176.870 -0.224 0.000 1.054 57 L CA -0.425 54.360 54.840 -0.092 0.000 0.804 57 L CB 1.378 43.401 42.059 -0.060 0.000 1.200 57 L HN -0.037 nan 8.230 nan 0.000 0.436 58 Q N 1.618 121.214 119.800 -0.340 0.000 2.259 58 Q HA 0.257 4.598 4.340 0.002 0.000 0.201 58 Q C -0.852 174.614 176.000 -0.891 0.000 0.938 58 Q CA 1.191 56.442 55.803 -0.920 0.000 0.872 58 Q CB 0.315 28.170 28.738 -1.472 0.000 0.971 58 Q HN 0.429 nan 8.270 nan 0.000 0.494 59 F N -1.336 118.468 119.950 -0.242 0.000 2.576 59 F HA 0.664 5.192 4.527 0.002 0.000 0.313 59 F C -0.683 174.890 175.800 -0.379 0.000 1.078 59 F CA -1.305 56.500 58.000 -0.326 0.000 0.921 59 F CB 1.954 40.664 39.000 -0.484 0.000 1.232 59 F HN -0.346 nan 8.300 nan 0.000 0.459 60 V N 2.553 122.344 119.914 -0.205 0.000 2.932 60 V HA 0.465 4.586 4.120 0.002 0.000 0.307 60 V C -1.609 174.370 176.094 -0.191 0.000 1.147 60 V CA -0.555 61.641 62.300 -0.173 0.000 0.951 60 V CB 2.176 33.962 31.823 -0.062 0.000 1.031 60 V HN 0.825 nan 8.190 nan 0.000 0.426 61 N N 4.679 123.328 118.700 -0.085 0.000 2.469 61 N HA 0.459 5.200 4.740 0.002 0.000 0.253 61 N C -1.006 174.530 175.510 0.042 0.000 0.970 61 N CA -0.207 52.831 53.050 -0.021 0.000 0.940 61 N CB 1.838 40.384 38.487 0.098 0.000 1.128 61 N HN 0.769 nan 8.380 nan 0.000 0.503 62 Q N 1.099 120.908 119.800 0.015 0.000 2.356 62 Q HA 0.456 4.797 4.340 0.002 0.000 0.270 62 Q C -1.020 175.013 176.000 0.056 0.000 1.058 62 Q CA -0.563 55.286 55.803 0.077 0.000 0.802 62 Q CB 1.633 30.427 28.738 0.093 0.000 1.303 62 Q HN 0.455 nan 8.270 nan 0.000 0.444 63 S N 4.099 119.875 115.700 0.127 0.000 2.586 63 S HA 0.268 4.739 4.470 0.002 0.000 0.274 63 S C -1.925 172.686 174.600 0.017 0.000 1.281 63 S CA -1.090 57.102 58.200 -0.013 0.000 1.035 63 S CB 1.032 64.213 63.200 -0.032 0.000 0.962 63 S HN 0.577 nan 8.310 nan 0.000 0.512 64 P HA -0.039 nan 4.420 nan 0.000 0.221 64 P C 1.503 178.922 177.300 0.199 0.000 1.145 64 P CA 0.743 63.907 63.100 0.106 0.000 0.795 64 P CB -0.127 31.614 31.700 0.068 0.000 0.775 65 G N -1.976 106.846 108.800 0.036 0.000 2.448 65 G HA2 -0.219 3.742 3.960 0.002 0.000 0.219 65 G HA3 -0.219 3.742 3.960 0.002 0.000 0.219 65 G C 0.894 175.461 174.900 -0.556 0.000 1.127 65 G CA 0.555 45.431 45.100 -0.374 0.000 0.766 65 G HN 0.211 nan 8.290 nan 0.000 0.552 66 F N 0.098 120.049 119.950 0.001 0.000 2.500 66 F HA 0.192 4.720 4.527 0.002 0.000 0.285 66 F C 2.762 178.562 175.800 0.000 0.000 1.088 66 F CA 0.975 58.977 58.000 0.003 0.000 1.432 66 F CB -0.464 38.553 39.000 0.028 0.000 1.131 66 F HN -0.066 nan 8.300 nan 0.000 0.582 67 T N -0.472 114.186 114.554 0.173 0.000 2.995 67 T HA -0.042 4.310 4.350 0.002 0.000 0.269 67 T C 2.304 177.013 174.700 0.016 0.000 1.091 67 T CA 1.148 63.291 62.100 0.072 0.000 1.128 67 T CB -0.740 68.168 68.868 0.066 0.000 0.891 67 T HN 0.395 nan 8.240 nan 0.000 0.492 68 G N 0.779 109.621 108.800 0.070 0.000 2.498 68 G HA2 -0.178 3.783 3.960 0.002 0.000 0.219 68 G HA3 -0.178 3.783 3.960 0.002 0.000 0.219 68 G C 1.727 176.649 174.900 0.036 0.000 1.119 68 G CA 1.063 46.216 45.100 0.089 0.000 0.766 68 G HN 0.529 nan 8.290 nan 0.000 0.552 69 S N -0.426 115.283 115.700 0.016 0.000 2.377 69 S HA 0.001 4.473 4.470 0.002 0.000 0.223 69 S C 2.172 176.757 174.600 -0.025 0.000 1.030 69 S CA 1.119 59.322 58.200 0.005 0.000 0.970 69 S CB -0.129 63.085 63.200 0.022 0.000 0.830 69 S HN 0.238 nan 8.310 nan 0.000 0.473 70 L N 0.886 122.067 121.223 -0.068 0.000 2.202 70 L HA 0.507 4.848 4.340 0.002 0.000 0.205 70 L C 0.077 176.762 176.870 -0.308 0.000 1.083 70 L CA 1.247 55.997 54.840 -0.150 0.000 0.790 70 L CB 0.018 41.968 42.059 -0.182 0.000 0.942 70 L HN 0.305 nan 8.230 nan 0.000 0.452 71 I N 0.671 121.062 120.570 -0.298 0.000 2.502 71 I HA 0.236 4.408 4.170 0.002 0.000 0.276 71 I C -1.755 174.333 176.117 -0.048 0.000 1.057 71 I CA -1.447 59.664 61.300 -0.314 0.000 1.163 71 I CB 1.139 38.830 38.000 -0.515 0.000 1.288 71 I HN -0.059 nan 8.210 nan 0.000 0.479 72 P HA -0.088 nan 4.420 nan 0.000 0.220 72 P C 1.530 178.936 177.300 0.177 0.000 1.148 72 P CA 1.119 64.257 63.100 0.063 0.000 0.803 72 P CB 0.325 32.026 31.700 0.003 0.000 0.782 73 S N -0.409 115.401 115.700 0.183 0.000 2.423 73 S HA -0.085 4.386 4.470 0.002 0.000 0.231 73 S C 1.928 176.834 174.600 0.511 0.000 1.014 73 S CA 1.094 59.485 58.200 0.318 0.000 0.965 73 S CB -0.815 62.478 63.200 0.154 0.000 0.785 73 S HN 0.163 nan 8.310 nan 0.000 0.495 74 A N 1.013 124.111 122.820 0.464 0.000 2.172 74 A HA -0.063 4.259 4.320 0.002 0.000 0.216 74 A C 1.845 179.650 177.584 0.369 0.000 1.154 74 A CA 0.713 53.019 52.037 0.449 0.000 0.701 74 A CB -0.391 18.776 19.000 0.278 0.000 0.789 74 A HN 0.539 nan 8.150 nan 0.000 0.465 75 Q N -0.849 119.162 119.800 0.353 0.000 2.488 75 Q HA 0.114 4.455 4.340 0.002 0.000 0.211 75 Q C 1.632 177.636 176.000 0.007 0.000 0.967 75 Q CA 0.306 56.330 55.803 0.368 0.000 0.926 75 Q CB -0.247 28.716 28.738 0.376 0.000 0.992 75 Q HN 0.807 nan 8.270 nan 0.000 0.506 76 I N -0.096 120.262 120.570 -0.354 0.000 2.567 76 I HA -0.252 3.919 4.170 0.002 0.000 0.257 76 I C 0.807 176.379 176.117 -0.908 0.000 1.184 76 I CA 0.957 61.614 61.300 -1.071 0.000 1.451 76 I CB 0.136 37.428 38.000 -1.179 0.000 1.089 76 I HN 0.157 nan 8.210 nan 0.000 0.441 77 F N -0.322 119.274 119.950 -0.589 0.000 2.748 77 F HA -0.028 4.500 4.527 0.002 0.000 0.299 77 F C 1.236 176.535 175.800 -0.834 0.000 1.154 77 F CA 0.700 58.273 58.000 -0.713 0.000 1.446 77 F CB -0.245 38.251 39.000 -0.839 0.000 1.112 77 F HN 0.013 nan 8.300 nan 0.000 0.584 78 F N -0.382 119.530 119.950 -0.064 0.000 2.641 78 F HA 0.284 4.812 4.527 0.002 0.000 0.302 78 F C 0.685 176.415 175.800 -0.117 0.000 1.098 78 F CA -0.816 57.150 58.000 -0.057 0.000 1.318 78 F CB -0.586 38.387 39.000 -0.044 0.000 1.035 78 F HN -0.263 nan 8.300 nan 0.000 0.551 79 I N 4.432 124.929 120.570 -0.121 0.000 2.421 79 I HA 0.120 4.291 4.170 0.002 0.000 0.291 79 I C -1.986 174.111 176.117 -0.034 0.000 1.089 79 I CA -1.831 59.395 61.300 -0.123 0.000 1.354 79 I CB 0.333 38.184 38.000 -0.248 0.000 1.413 79 I HN -0.194 nan 8.210 nan 0.000 0.513 80 P HA 0.007 nan 4.420 nan 0.000 0.271 80 P C -0.595 176.820 177.300 0.191 0.000 1.216 80 P CA 0.210 63.369 63.100 0.098 0.000 0.776 80 P CB 0.250 32.105 31.700 0.257 0.000 0.881 81 Y N -1.328 119.081 120.300 0.183 0.000 4.841 81 Y HA -0.210 4.341 4.550 0.002 0.000 0.242 81 Y C 1.408 177.361 175.900 0.088 0.000 1.002 81 Y CA 0.200 58.389 58.100 0.147 0.000 2.011 81 Y CB -2.454 36.101 38.460 0.159 0.000 1.554 81 Y HN 0.200 nan 8.280 nan 0.000 0.618 82 L N -0.526 120.770 121.223 0.121 0.000 2.072 82 L HA 0.059 4.400 4.340 0.002 0.000 0.205 82 L C 1.347 178.247 176.870 0.049 0.000 1.079 82 L CA 1.741 56.617 54.840 0.060 0.000 0.752 82 L CB -0.316 41.717 42.059 -0.044 0.000 0.906 82 L HN 0.130 nan 8.230 nan 0.000 0.436 83 M N 1.354 120.985 119.600 0.051 0.000 2.250 83 M HA 0.281 4.762 4.480 0.002 0.000 0.344 83 M C -1.912 174.424 176.300 0.060 0.000 1.150 83 M CA -1.702 53.598 55.300 -0.001 0.000 1.147 83 M CB 0.347 32.995 32.600 0.079 0.000 1.498 83 M HN -0.019 nan 8.290 nan 0.000 0.461 84 P HA 0.185 nan 4.420 nan 0.000 0.275 84 P C 0.541 178.001 177.300 0.266 0.000 1.266 84 P CA -0.069 63.083 63.100 0.087 0.000 0.793 84 P CB 0.163 31.873 31.700 0.016 0.000 1.074 85 T N -4.276 110.452 114.554 0.289 0.000 3.031 85 T HA 0.028 4.379 4.350 0.002 0.000 0.254 85 T C 0.500 175.468 174.700 0.447 0.000 1.060 85 T CA 0.301 62.640 62.100 0.399 0.000 1.135 85 T CB -0.689 68.324 68.868 0.241 0.000 0.896 85 T HN 0.343 nan 8.240 nan 0.000 0.472 86 D N 0.792 121.357 120.400 0.275 0.000 2.348 86 D HA 0.246 4.887 4.640 0.002 0.000 0.253 86 D C 1.153 177.575 176.300 0.203 0.000 1.161 86 D CA -0.325 53.805 54.000 0.216 0.000 0.876 86 D CB 1.226 42.101 40.800 0.124 0.000 1.160 86 D HN 0.078 nan 8.370 nan 0.000 0.459 87 M N 3.309 123.063 119.600 0.257 0.000 2.108 87 M HA -0.152 4.329 4.480 0.002 0.000 0.261 87 M C 0.942 177.265 176.300 0.037 0.000 1.066 87 M CA 1.772 57.180 55.300 0.180 0.000 1.107 87 M CB -0.166 32.581 32.600 0.244 0.000 1.356 87 M HN 0.416 nan 8.290 nan 0.000 0.406 88 D N -0.698 119.740 120.400 0.064 0.000 2.144 88 D HA -0.111 4.530 4.640 0.002 0.000 0.200 88 D C 1.890 178.215 176.300 0.041 0.000 0.978 88 D CA 1.896 55.925 54.000 0.048 0.000 0.833 88 D CB -0.365 40.465 40.800 0.051 0.000 0.961 88 D HN 0.425 nan 8.370 nan 0.000 0.470 89 T N 0.020 114.597 114.554 0.038 0.000 2.857 89 T HA -0.044 4.307 4.350 0.002 0.000 0.266 89 T C 2.206 176.926 174.700 0.034 0.000 1.048 89 T CA 0.410 62.533 62.100 0.038 0.000 1.139 89 T CB -0.145 68.743 68.868 0.033 0.000 0.874 89 T HN -0.047 nan 8.240 nan 0.000 0.455 90 V N 1.687 121.565 119.914 -0.059 0.000 2.343 90 V HA -0.109 4.012 4.120 0.002 0.000 0.247 90 V C 2.460 178.646 176.094 0.153 0.000 1.051 90 V CA 1.438 63.673 62.300 -0.107 0.000 1.036 90 V CB -0.619 30.799 31.823 -0.675 0.000 0.654 90 V HN 0.444 nan 8.190 nan 0.000 0.451 91 L N -0.466 120.791 121.223 0.055 0.000 2.083 91 L HA -0.208 4.133 4.340 0.002 0.000 0.209 91 L C 2.556 179.541 176.870 0.192 0.000 1.083 91 L CA 1.773 56.694 54.840 0.134 0.000 0.752 91 L CB -0.515 41.584 42.059 0.066 0.000 0.899 91 L HN 0.398 nan 8.230 nan 0.000 0.433 92 E N -0.228 120.054 120.200 0.138 0.000 2.106 92 E HA -0.250 4.101 4.350 0.002 0.000 0.192 92 E C 2.054 178.715 176.600 0.102 0.000 0.984 92 E CA 1.091 57.552 56.400 0.102 0.000 0.806 92 E CB -0.029 29.716 29.700 0.076 0.000 0.750 92 E HN 0.392 nan 8.360 nan 0.000 0.458 93 F N -0.009 119.934 119.950 -0.011 0.000 2.113 93 F HA -0.170 4.358 4.527 0.002 0.000 0.297 93 F C 1.660 177.374 175.800 -0.144 0.000 1.103 93 F CA 1.313 59.240 58.000 -0.121 0.000 1.248 93 F CB -0.318 38.561 39.000 -0.202 0.000 0.999 93 F HN -0.030 nan 8.300 nan 0.000 0.475 94 F N 0.824 120.748 119.950 -0.044 0.000 2.269 94 F HA -0.133 4.395 4.527 0.002 0.000 0.301 94 F C 2.209 177.907 175.800 -0.170 0.000 1.082 94 F CA 1.817 59.751 58.000 -0.110 0.000 1.360 94 F CB -0.673 38.414 39.000 0.145 0.000 1.041 94 F HN 0.125 nan 8.300 nan 0.000 0.512 95 D N -0.516 119.902 120.400 0.030 0.000 2.213 95 D HA -0.138 4.503 4.640 0.002 0.000 0.205 95 D C 1.945 178.170 176.300 -0.125 0.000 0.961 95 D CA 1.107 55.082 54.000 -0.042 0.000 0.853 95 D CB 0.073 40.885 40.800 0.020 0.000 0.967 95 D HN 0.358 nan 8.370 nan 0.000 0.496 96 E N -0.789 119.302 120.200 -0.182 0.000 2.508 96 E HA 0.100 4.451 4.350 0.002 0.000 0.217 96 E C -0.145 176.295 176.600 -0.267 0.000 0.896 96 E CA -0.193 56.100 56.400 -0.177 0.000 1.118 96 E CB 0.473 30.106 29.700 -0.111 0.000 1.133 96 E HN 0.033 nan 8.360 nan 0.000 0.526 97 S N 1.056 116.462 115.700 -0.490 0.000 2.544 97 S HA 0.017 4.489 4.470 0.002 0.000 0.290 97 S C 0.908 175.293 174.600 -0.359 0.000 1.276 97 S CA 0.010 57.846 58.200 -0.607 0.000 1.075 97 S CB 0.717 63.107 63.200 -1.350 0.000 0.849 97 S HN 0.196 nan 8.310 nan 0.000 0.494 98 K N 3.832 124.091 120.400 -0.235 0.000 2.217 98 K HA -0.035 4.287 4.320 0.002 0.000 0.202 98 K C 2.292 178.824 176.600 -0.113 0.000 1.051 98 K CA 1.066 57.270 56.287 -0.139 0.000 0.952 98 K CB -0.288 32.158 32.500 -0.090 0.000 0.736 98 K HN 0.740 nan 8.250 nan 0.000 0.453 99 A N 1.846 124.582 122.820 -0.140 0.000 1.883 99 A HA -0.173 4.148 4.320 0.002 0.000 0.217 99 A C 2.029 179.654 177.584 0.069 0.000 1.186 99 A CA 1.317 53.326 52.037 -0.047 0.000 0.624 99 A CB -0.366 18.645 19.000 0.018 0.000 0.822 99 A HN 0.076 nan 8.150 nan 0.000 0.444 100 I N 0.243 120.778 120.570 -0.058 0.000 2.233 100 I HA -0.137 4.034 4.170 0.002 0.000 0.243 100 I C 1.680 177.824 176.117 0.044 0.000 1.093 100 I CA 1.274 62.600 61.300 0.043 0.000 1.380 100 I CB -1.405 36.414 38.000 -0.301 0.000 1.067 100 I HN 0.361 nan 8.210 nan 0.000 0.413 101 N N 0.172 118.834 118.700 -0.063 0.000 2.405 101 N HA -0.021 4.720 4.740 0.002 0.000 0.175 101 N C 1.442 176.939 175.510 -0.021 0.000 1.051 101 N CA 0.578 53.595 53.050 -0.055 0.000 0.899 101 N CB 0.654 39.079 38.487 -0.104 0.000 1.000 101 N HN 0.520 nan 8.380 nan 0.000 0.451 102 E N -0.077 120.114 120.200 -0.015 0.000 2.288 102 E HA 0.218 4.569 4.350 0.002 0.000 0.200 102 E C 1.669 178.280 176.600 0.018 0.000 0.880 102 E CA 0.090 56.487 56.400 -0.005 0.000 0.971 102 E CB 0.269 29.954 29.700 -0.024 0.000 0.954 102 E HN 0.089 nan 8.360 nan 0.000 0.489 103 M N 0.228 119.832 119.600 0.005 0.000 2.193 103 M HA 0.007 4.488 4.480 0.002 0.000 0.265 103 M C 1.872 178.182 176.300 0.017 0.000 1.071 103 M CA 1.216 56.497 55.300 -0.031 0.000 1.140 103 M CB -0.115 32.416 32.600 -0.116 0.000 1.369 103 M HN 0.020 nan 8.290 nan 0.000 0.423 104 F N 0.558 120.563 119.950 0.091 0.000 2.171 104 F HA -0.067 4.461 4.527 0.002 0.000 0.300 104 F C -0.584 175.325 175.800 0.182 0.000 1.090 104 F CA 1.251 59.356 58.000 0.175 0.000 1.293 104 F CB -1.901 37.203 39.000 0.172 0.000 1.013 104 F HN 0.062 nan 8.300 nan 0.000 0.486 105 P HA -0.155 nan 4.420 nan 0.000 0.218 105 P C 1.288 178.695 177.300 0.179 0.000 1.149 105 P CA 1.692 64.883 63.100 0.152 0.000 0.817 105 P CB -0.044 31.689 31.700 0.056 0.000 0.785 106 K N -0.594 119.893 120.400 0.145 0.000 2.057 106 K HA -0.061 4.260 4.320 0.002 0.000 0.207 106 K C 1.992 178.681 176.600 0.148 0.000 1.049 106 K CA 1.120 57.471 56.287 0.107 0.000 0.931 106 K CB -0.636 31.896 32.500 0.054 0.000 0.714 106 K HN 0.172 nan 8.250 nan 0.000 0.440 107 L N -0.516 120.836 121.223 0.214 0.000 2.109 107 L HA -0.159 4.183 4.340 0.002 0.000 0.207 107 L C 2.074 179.125 176.870 0.302 0.000 1.086 107 L CA 1.074 56.051 54.840 0.228 0.000 0.760 107 L CB -0.278 41.923 42.059 0.236 0.000 0.910 107 L HN 0.155 nan 8.230 nan 0.000 0.437 108 Y N -0.407 120.023 120.300 0.218 0.000 2.395 108 Y HA -0.076 4.476 4.550 0.002 0.000 0.293 108 Y C 2.533 178.529 175.900 0.159 0.000 1.123 108 Y CA 0.778 58.997 58.100 0.199 0.000 1.227 108 Y CB -0.451 38.091 38.460 0.137 0.000 1.012 108 Y HN 0.096 nan 8.280 nan 0.000 0.552 109 A N 0.009 122.978 122.820 0.249 0.000 2.067 109 A HA -0.170 4.151 4.320 0.002 0.000 0.219 109 A C 1.915 179.546 177.584 0.078 0.000 1.158 109 A CA 1.479 53.598 52.037 0.135 0.000 0.661 109 A CB -0.490 18.565 19.000 0.092 0.000 0.801 109 A HN 0.506 nan 8.150 nan 0.000 0.452 110 E N -0.985 119.251 120.200 0.059 0.000 2.418 110 E HA -0.104 4.247 4.350 0.002 0.000 0.197 110 E C 0.641 177.074 176.600 -0.279 0.000 1.026 110 E CA 0.677 57.012 56.400 -0.108 0.000 0.862 110 E CB -0.086 29.523 29.700 -0.151 0.000 0.799 110 E HN 0.746 nan 8.360 nan 0.000 0.518 111 H N -1.159 117.918 119.070 0.012 0.000 2.784 111 H HA 0.202 4.759 4.556 0.002 0.000 0.273 111 H C 0.832 176.169 175.328 0.016 0.000 1.112 111 H CA 0.516 56.562 56.048 -0.003 0.000 1.162 111 H CB 1.399 31.136 29.762 -0.042 0.000 1.586 111 H HN 0.238 nan 8.280 nan 0.000 0.548 112 G N 1.650 110.510 108.800 0.101 0.000 2.182 112 G HA2 -0.245 3.716 3.960 0.002 0.000 0.248 112 G HA3 -0.245 3.716 3.960 0.002 0.000 0.248 112 G C -0.228 174.725 174.900 0.088 0.000 1.042 112 G CA 0.016 45.161 45.100 0.075 0.000 0.775 112 G HN 0.231 nan 8.290 nan 0.000 0.501 113 L N -0.729 120.570 121.223 0.127 0.000 2.362 113 L HA 0.698 5.039 4.340 0.002 0.000 0.271 113 L C 0.077 177.002 176.870 0.092 0.000 1.002 113 L CA -1.152 53.762 54.840 0.123 0.000 0.818 113 L CB 2.072 44.261 42.059 0.218 0.000 1.298 113 L HN 0.132 nan 8.230 nan 0.000 0.420 114 E N 2.751 122.945 120.200 -0.009 0.000 1.993 114 E HA 0.279 4.630 4.350 0.002 0.000 0.271 114 E C -0.987 175.523 176.600 -0.151 0.000 1.008 114 E CA -0.675 55.642 56.400 -0.138 0.000 0.814 114 E CB 0.811 30.286 29.700 -0.375 0.000 1.098 114 E HN 0.349 nan 8.360 nan 0.000 0.407 115 L N 5.697 126.846 121.223 -0.123 0.000 2.500 115 L HA 0.110 4.451 4.340 0.002 0.000 0.272 115 L C -0.099 176.672 176.870 -0.164 0.000 1.149 115 L CA 0.756 55.467 54.840 -0.215 0.000 0.897 115 L CB 0.250 42.103 42.059 -0.342 0.000 1.178 115 L HN 0.854 nan 8.230 nan 0.000 0.473 116 L N 3.711 124.861 121.223 -0.121 0.000 2.286 116 L HA 0.267 4.608 4.340 0.002 0.000 0.203 116 L C 0.437 177.314 176.870 0.012 0.000 1.068 116 L CA 0.299 55.118 54.840 -0.036 0.000 0.811 116 L CB -0.116 41.974 42.059 0.051 0.000 0.989 116 L HN 0.485 nan 8.230 nan 0.000 0.467 117 K N 0.378 120.785 120.400 0.012 0.000 2.542 117 K HA 0.535 4.856 4.320 0.002 0.000 0.259 117 K C -1.329 175.307 176.600 0.060 0.000 0.932 117 K CA -0.198 56.148 56.287 0.097 0.000 0.820 117 K CB 2.799 35.486 32.500 0.312 0.000 1.345 117 K HN -0.076 nan 8.250 nan 0.000 0.432 118 M N 2.889 122.570 119.600 0.135 0.000 2.383 118 M HA 0.500 4.982 4.480 0.002 0.000 0.325 118 M C -1.010 175.501 176.300 0.351 0.000 1.092 118 M CA -1.035 54.340 55.300 0.125 0.000 0.961 118 M CB 1.564 34.243 32.600 0.131 0.000 1.672 118 M HN 0.587 nan 8.290 nan 0.000 0.438 119 Y N 1.014 121.268 120.300 -0.077 0.000 2.571 119 Y HA 0.839 5.390 4.550 0.002 0.000 0.341 119 Y C -3.202 172.367 175.900 -0.552 0.000 1.076 119 Y CA -2.557 55.340 58.100 -0.339 0.000 1.029 119 Y CB 0.940 39.316 38.460 -0.140 0.000 1.308 119 Y HN 0.376 nan 8.280 nan 0.000 0.461 120 P HA 0.318 nan 4.420 nan 0.000 0.284 120 P C -0.753 176.566 177.300 0.033 0.000 1.258 120 P CA -0.205 62.692 63.100 -0.339 0.000 0.824 120 P CB 2.606 34.025 31.700 -0.469 0.000 1.038 121 E N 0.336 120.664 120.200 0.213 0.000 2.290 121 E HA 0.320 4.671 4.350 0.002 0.000 0.199 121 E C 0.660 177.446 176.600 0.310 0.000 0.912 121 E CA 0.105 56.660 56.400 0.259 0.000 0.924 121 E CB 0.505 30.384 29.700 0.298 0.000 0.901 121 E HN 0.728 nan 8.360 nan 0.000 0.487 122 G N 1.967 110.987 108.800 0.367 0.000 2.358 122 G HA2 0.053 4.014 3.960 0.002 0.000 0.301 122 G HA3 0.053 4.014 3.960 0.002 0.000 0.301 122 G C -1.502 173.182 174.900 -0.360 0.000 1.539 122 G CA -0.923 44.214 45.100 0.061 0.000 0.893 122 G HN 0.100 nan 8.290 nan 0.000 0.636 123 E N 1.202 120.809 120.200 -0.987 0.000 2.413 123 E HA 0.371 4.723 4.350 0.002 0.000 0.263 123 E C 0.268 176.582 176.600 -0.478 0.000 1.015 123 E CA -0.353 55.388 56.400 -1.098 0.000 0.916 123 E CB 0.701 29.842 29.700 -0.932 0.000 0.947 123 E HN 0.272 nan 8.360 nan 0.000 0.440 124 M N 2.646 122.001 119.600 -0.409 0.000 2.228 124 M HA 0.182 4.663 4.480 0.002 0.000 0.351 124 M C -0.660 175.493 176.300 -0.245 0.000 1.233 124 M CA -0.379 54.780 55.300 -0.236 0.000 1.129 124 M CB 1.059 33.516 32.600 -0.239 0.000 1.604 124 M HN 0.471 nan 8.290 nan 0.000 0.457 125 V N 4.013 123.810 119.914 -0.193 0.000 2.709 125 V HA 0.448 4.569 4.120 0.002 0.000 0.308 125 V C -0.209 175.823 176.094 -0.103 0.000 1.062 125 V CA -0.978 61.147 62.300 -0.292 0.000 0.901 125 V CB 2.321 33.784 31.823 -0.600 0.000 1.003 125 V HN 0.617 nan 8.190 nan 0.000 0.425 126 V N 3.698 123.584 119.914 -0.047 0.000 2.546 126 V HA 0.576 4.697 4.120 0.002 0.000 0.284 126 V C 0.539 176.631 176.094 -0.003 0.000 1.050 126 V CA -0.038 62.303 62.300 0.067 0.000 0.981 126 V CB 1.782 33.708 31.823 0.173 0.000 0.990 126 V HN 1.080 nan 8.190 nan 0.000 0.474 127 T N 1.940 116.514 114.554 0.033 0.000 2.863 127 T HA 0.919 5.270 4.350 0.002 0.000 0.285 127 T C -0.515 174.208 174.700 0.038 0.000 1.009 127 T CA -0.025 62.087 62.100 0.020 0.000 0.989 127 T CB 2.048 70.929 68.868 0.021 0.000 1.004 127 T HN 1.248 nan 8.240 nan 0.000 0.455 128 A N 2.243 125.076 122.820 0.022 0.000 2.506 128 A HA 0.684 5.005 4.320 0.002 0.000 0.305 128 A C -0.196 177.389 177.584 0.003 0.000 1.166 128 A CA -0.224 51.826 52.037 0.022 0.000 0.638 128 A CB 0.511 19.536 19.000 0.041 0.000 1.336 128 A HN 0.821 nan 8.150 nan 0.000 0.493 129 D N -0.254 120.147 120.400 0.002 0.000 2.339 129 D HA 0.154 4.796 4.640 0.002 0.000 0.217 129 D C 0.261 176.557 176.300 -0.006 0.000 1.050 129 D CA 0.888 54.885 54.000 -0.006 0.000 0.856 129 D CB 0.093 40.889 40.800 -0.007 0.000 0.922 129 D HN 0.760 nan 8.370 nan 0.000 0.518 130 E N -1.389 118.805 120.200 -0.011 0.000 2.416 130 E HA 0.470 4.822 4.350 0.002 0.000 0.280 130 E C -3.276 173.304 176.600 -0.034 0.000 1.055 130 E CA -2.048 54.341 56.400 -0.018 0.000 0.825 130 E CB 0.987 30.675 29.700 -0.020 0.000 1.312 130 E HN -0.266 nan 8.360 nan 0.000 0.452 131 P HA 0.177 nan 4.420 nan 0.000 0.271 131 P C -0.643 176.607 177.300 -0.083 0.000 1.218 131 P CA -0.260 62.817 63.100 -0.039 0.000 0.780 131 P CB 0.360 32.051 31.700 -0.015 0.000 0.901 132 I N 2.767 123.263 120.570 -0.124 0.000 2.428 132 I HA 0.137 4.308 4.170 0.002 0.000 0.279 132 I C 1.146 177.211 176.117 -0.087 0.000 1.040 132 I CA -0.138 61.027 61.300 -0.225 0.000 1.171 132 I CB 0.469 38.139 38.000 -0.550 0.000 1.312 132 I HN 0.366 nan 8.210 nan 0.000 0.470 133 T N 0.233 114.778 114.554 -0.015 0.000 3.040 133 T HA 0.196 4.547 4.350 0.002 0.000 0.250 133 T C 0.651 175.438 174.700 0.146 0.000 1.058 133 T CA -0.050 62.094 62.100 0.074 0.000 0.988 133 T CB 0.180 69.066 68.868 0.030 0.000 0.993 133 T HN 0.547 nan 8.240 nan 0.000 0.519 134 S N -0.184 115.564 115.700 0.079 0.000 2.565 134 S HA 0.531 5.002 4.470 0.002 0.000 0.269 134 S C -2.899 171.574 174.600 -0.211 0.000 1.153 134 S CA -1.182 56.925 58.200 -0.156 0.000 0.835 134 S CB 1.648 64.764 63.200 -0.139 0.000 1.122 134 S HN -0.185 nan 8.310 nan 0.000 0.462 135 P HA -0.092 nan 4.420 nan 0.000 0.218 135 P C 1.300 178.644 177.300 0.074 0.000 1.148 135 P CA 1.282 64.303 63.100 -0.133 0.000 0.822 135 P CB 0.071 31.623 31.700 -0.246 0.000 0.784 136 E N -0.148 120.035 120.200 -0.029 0.000 2.153 136 E HA -0.215 4.136 4.350 0.002 0.000 0.194 136 E C 0.968 177.588 176.600 0.034 0.000 0.988 136 E CA 1.075 57.482 56.400 0.011 0.000 0.811 136 E CB -0.325 29.362 29.700 -0.023 0.000 0.746 136 E HN 0.165 nan 8.360 nan 0.000 0.466 137 D N -0.503 119.891 120.400 -0.009 0.000 2.317 137 D HA -0.084 4.557 4.640 0.002 0.000 0.211 137 D C 1.123 177.404 176.300 -0.031 0.000 0.966 137 D CA 0.440 54.407 54.000 -0.056 0.000 0.876 137 D CB -0.107 40.612 40.800 -0.136 0.000 0.927 137 D HN 0.227 nan 8.370 nan 0.000 0.519 138 F N 0.975 120.990 119.950 0.108 0.000 2.615 138 F HA 0.022 4.550 4.527 0.002 0.000 0.297 138 F C 0.865 176.726 175.800 0.102 0.000 1.124 138 F CA -0.227 57.856 58.000 0.138 0.000 1.451 138 F CB -0.267 38.862 39.000 0.216 0.000 1.103 138 F HN -0.229 nan 8.300 nan 0.000 0.569 139 D N 0.771 121.314 120.400 0.239 0.000 2.531 139 D HA -0.090 4.551 4.640 0.002 0.000 0.239 139 D C 0.688 177.064 176.300 0.127 0.000 1.144 139 D CA 0.784 54.877 54.000 0.155 0.000 0.869 139 D CB 0.111 40.969 40.800 0.097 0.000 1.160 139 D HN 0.065 nan 8.370 nan 0.000 0.484 140 N N 1.477 120.244 118.700 0.111 0.000 2.828 140 N HA -0.190 4.551 4.740 0.002 0.000 0.248 140 N C -0.884 174.680 175.510 0.090 0.000 1.044 140 N CA 0.696 53.796 53.050 0.082 0.000 0.851 140 N CB -0.523 37.999 38.487 0.059 0.000 1.136 140 N HN 0.564 nan 8.380 nan 0.000 0.572 141 K N 1.524 122.007 120.400 0.138 0.000 2.227 141 K HA 0.209 4.530 4.320 0.002 0.000 0.280 141 K C 0.411 177.081 176.600 0.116 0.000 1.041 141 K CA -0.221 56.154 56.287 0.146 0.000 0.905 141 K CB 1.190 33.837 32.500 0.244 0.000 1.068 141 K HN 0.067 nan 8.250 nan 0.000 0.470 142 K N 3.704 124.144 120.400 0.067 0.000 2.250 142 K HA 0.227 4.549 4.320 0.002 0.000 0.285 142 K C -0.154 176.450 176.600 0.008 0.000 1.097 142 K CA -0.311 55.993 56.287 0.028 0.000 0.913 142 K CB 0.396 32.902 32.500 0.011 0.000 1.179 142 K HN 0.283 nan 8.250 nan 0.000 0.462 143 I N 3.489 124.041 120.570 -0.030 0.000 2.336 143 I HA 0.220 4.391 4.170 0.002 0.000 0.292 143 I C 0.601 176.606 176.117 -0.186 0.000 0.991 143 I CA -0.710 60.518 61.300 -0.120 0.000 1.227 143 I CB 1.095 38.943 38.000 -0.254 0.000 1.366 143 I HN 0.462 nan 8.210 nan 0.000 0.466 144 R N 5.288 125.703 120.500 -0.142 0.000 2.491 144 R HA 0.325 4.666 4.340 0.002 0.000 0.283 144 R C -0.548 175.646 176.300 -0.176 0.000 1.072 144 R CA 0.138 56.173 56.100 -0.108 0.000 1.048 144 R CB 0.672 30.954 30.300 -0.030 0.000 0.983 144 R HN 0.850 nan 8.270 nan 0.000 0.450 145 T N 1.035 115.502 114.554 -0.145 0.000 2.924 145 T HA 0.439 4.790 4.350 0.002 0.000 0.291 145 T C 0.804 175.440 174.700 -0.107 0.000 1.045 145 T CA -0.923 61.078 62.100 -0.166 0.000 1.015 145 T CB 1.409 70.164 68.868 -0.188 0.000 1.103 145 T HN 0.507 nan 8.240 nan 0.000 0.496 146 M N 1.994 121.471 119.600 -0.205 0.000 2.167 146 M HA 0.237 4.718 4.480 0.002 0.000 0.300 146 M C 0.907 177.032 176.300 -0.291 0.000 1.171 146 M CA -0.168 54.917 55.300 -0.358 0.000 1.171 146 M CB 0.367 32.448 32.600 -0.864 0.000 1.396 146 M HN 0.910 nan 8.290 nan 0.000 0.466 147 T N -0.660 113.770 114.554 -0.207 0.000 3.465 147 T HA 0.421 4.772 4.350 0.002 0.000 0.323 147 T C -0.737 173.923 174.700 -0.066 0.000 1.774 147 T CA -0.889 61.196 62.100 -0.024 0.000 1.348 147 T CB -1.263 67.706 68.868 0.167 0.000 1.147 147 T HN 0.743 nan 8.240 nan 0.000 0.778 148 N N 0.050 118.640 118.700 -0.182 0.000 2.229 148 N HA 0.575 5.316 4.740 0.002 0.000 0.298 148 N C -2.317 173.119 175.510 -0.123 0.000 1.114 148 N CA -2.249 50.719 53.050 -0.137 0.000 0.776 148 N CB 1.897 40.285 38.487 -0.166 0.000 1.501 148 N HN -0.152 nan 8.380 nan 0.000 0.474 149 P HA -0.095 nan 4.420 nan 0.000 0.219 149 P C 1.269 178.546 177.300 -0.037 0.000 1.150 149 P CA 0.497 63.575 63.100 -0.037 0.000 0.814 149 P CB 0.273 31.966 31.700 -0.011 0.000 0.787 150 L N -0.737 120.477 121.223 -0.016 0.000 2.217 150 L HA -0.034 4.307 4.340 0.002 0.000 0.211 150 L C 2.204 179.049 176.870 -0.042 0.000 1.107 150 L CA 1.264 56.115 54.840 0.018 0.000 0.783 150 L CB -1.382 40.751 42.059 0.122 0.000 0.919 150 L HN -0.159 nan 8.230 nan 0.000 0.442 151 L N -0.337 120.803 121.223 -0.138 0.000 2.156 151 L HA 0.043 4.384 4.340 0.002 0.000 0.208 151 L C 2.445 179.269 176.870 -0.078 0.000 1.095 151 L CA 1.864 56.582 54.840 -0.205 0.000 0.770 151 L CB -1.071 40.657 42.059 -0.551 0.000 0.914 151 L HN 0.243 nan 8.230 nan 0.000 0.439 152 A N -0.884 121.887 122.820 -0.081 0.000 1.933 152 A HA -0.137 4.184 4.320 0.002 0.000 0.218 152 A C 2.106 179.667 177.584 -0.039 0.000 1.175 152 A CA 1.480 53.494 52.037 -0.039 0.000 0.628 152 A CB -0.454 18.520 19.000 -0.044 0.000 0.814 152 A HN 0.468 nan 8.150 nan 0.000 0.444 153 E N -0.276 119.886 120.200 -0.064 0.000 2.150 153 E HA -0.089 4.263 4.350 0.002 0.000 0.193 153 E C 2.112 178.610 176.600 -0.170 0.000 0.985 153 E CA 1.501 57.852 56.400 -0.081 0.000 0.814 153 E CB -0.845 28.822 29.700 -0.055 0.000 0.752 153 E HN 0.593 nan 8.360 nan 0.000 0.466 154 T N 0.483 114.900 114.554 -0.228 0.000 2.674 154 T HA -0.149 4.202 4.350 0.002 0.000 0.265 154 T C 1.750 175.966 174.700 -0.807 0.000 1.039 154 T CA 1.191 62.976 62.100 -0.525 0.000 1.150 154 T CB -0.466 68.117 68.868 -0.476 0.000 0.864 154 T HN 0.201 nan 8.240 nan 0.000 0.427 155 Y N 1.448 121.509 120.300 -0.398 0.000 2.242 155 Y HA -0.036 4.515 4.550 0.002 0.000 0.291 155 Y C 2.547 178.318 175.900 -0.215 0.000 1.137 155 Y CA 1.150 59.058 58.100 -0.320 0.000 1.181 155 Y CB -0.097 38.218 38.460 -0.243 0.000 0.989 155 Y HN 0.092 nan 8.280 nan 0.000 0.527 156 K N 0.450 120.810 120.400 -0.066 0.000 2.097 156 K HA -0.179 4.142 4.320 0.002 0.000 0.206 156 K C 2.187 178.763 176.600 -0.040 0.000 1.049 156 K CA 1.207 57.475 56.287 -0.032 0.000 0.933 156 K CB -0.290 32.194 32.500 -0.028 0.000 0.717 156 K HN 0.252 nan 8.250 nan 0.000 0.442 157 A N 0.540 123.281 122.820 -0.131 0.000 1.972 157 A HA -0.095 4.226 4.320 0.002 0.000 0.219 157 A C 1.648 179.284 177.584 0.086 0.000 1.169 157 A CA 0.951 52.937 52.037 -0.086 0.000 0.635 157 A CB -0.512 18.368 19.000 -0.200 0.000 0.810 157 A HN 0.358 nan 8.150 nan 0.000 0.446 158 F N -0.928 118.974 119.950 -0.080 0.000 2.710 158 F HA 0.278 4.806 4.527 0.002 0.000 0.298 158 F C 2.049 177.896 175.800 0.078 0.000 1.137 158 F CA 0.265 58.258 58.000 -0.011 0.000 1.444 158 F CB -0.503 38.340 39.000 -0.263 0.000 1.111 158 F HN 0.402 nan 8.300 nan 0.000 0.580 159 G N -0.556 108.366 108.800 0.203 0.000 2.179 159 G HA2 -0.099 3.862 3.960 0.002 0.000 0.220 159 G HA3 -0.099 3.862 3.960 0.002 0.000 0.220 159 G C 0.588 175.596 174.900 0.179 0.000 0.990 159 G CA -0.002 45.209 45.100 0.186 0.000 0.646 159 G HN 0.616 nan 8.290 nan 0.000 0.517 160 A N -0.259 122.627 122.820 0.110 0.000 2.280 160 A HA 0.735 5.056 4.320 0.002 0.000 0.268 160 A C 0.613 178.240 177.584 0.072 0.000 1.111 160 A CA 0.944 53.042 52.037 0.101 0.000 0.814 160 A CB 0.463 19.455 19.000 -0.014 0.000 1.093 160 A HN 0.708 nan 8.150 nan 0.000 0.498 161 T N 3.099 117.691 114.554 0.063 0.000 2.929 161 T HA 0.475 4.826 4.350 0.002 0.000 0.331 161 T C -2.651 172.053 174.700 0.006 0.000 1.120 161 T CA -0.834 61.286 62.100 0.034 0.000 0.973 161 T CB 0.444 69.333 68.868 0.035 0.000 1.036 161 T HN 0.411 nan 8.240 nan 0.000 0.502 162 P HA 0.269 nan 4.420 nan 0.000 0.271 162 P C -0.526 176.752 177.300 -0.037 0.000 1.216 162 P CA -0.335 62.743 63.100 -0.036 0.000 0.771 162 P CB 0.470 32.160 31.700 -0.016 0.000 0.864 163 T N 4.631 119.152 114.554 -0.056 0.000 3.064 163 T HA 0.335 4.686 4.350 0.002 0.000 0.367 163 T C -2.547 172.131 174.700 -0.037 0.000 1.202 163 T CA -1.596 60.482 62.100 -0.037 0.000 1.133 163 T CB 0.638 69.488 68.868 -0.030 0.000 1.074 163 T HN 0.307 nan 8.240 nan 0.000 0.519 164 P HA 0.497 nan 4.420 nan 0.000 0.281 164 P C -0.878 176.437 177.300 0.025 0.000 1.252 164 P CA -0.451 62.640 63.100 -0.015 0.000 0.778 164 P CB 1.073 32.762 31.700 -0.019 0.000 0.895 165 L N 4.104 125.364 121.223 0.061 0.000 2.465 165 L HA 0.505 4.846 4.340 0.002 0.000 0.257 165 L C -2.585 174.407 176.870 0.204 0.000 0.988 165 L CA -2.949 51.949 54.840 0.096 0.000 0.827 165 L CB 2.390 44.478 42.059 0.048 0.000 1.397 165 L HN 0.088 nan 8.230 nan 0.000 0.410 166 P HA -0.098 nan 4.420 nan 0.000 0.268 166 P C 0.095 177.574 177.300 0.299 0.000 1.208 166 P CA -0.103 63.164 63.100 0.277 0.000 0.777 166 P CB 0.622 32.419 31.700 0.163 0.000 0.875 167 W N 3.020 124.487 121.300 0.277 0.000 2.374 167 W HA -0.132 4.529 4.660 0.002 0.000 0.288 167 W C 1.569 178.223 176.519 0.225 0.000 1.218 167 W CA 1.766 59.272 57.345 0.268 0.000 1.245 167 W CB -0.627 28.981 29.460 0.247 0.000 1.126 167 W HN 0.494 nan 8.180 nan 0.000 0.545 168 G N 0.529 109.373 108.800 0.074 0.000 2.470 168 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 168 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 168 G C 1.258 176.070 174.900 -0.146 0.000 1.121 168 G CA 0.828 45.958 45.100 0.051 0.000 0.766 168 G HN 0.427 nan 8.290 nan 0.000 0.553 169 E N -0.474 119.629 120.200 -0.163 0.000 2.474 169 E HA 0.121 4.472 4.350 0.002 0.000 0.194 169 E C 2.321 178.795 176.600 -0.209 0.000 1.041 169 E CA -0.263 56.062 56.400 -0.125 0.000 0.874 169 E CB 0.509 30.182 29.700 -0.046 0.000 0.914 169 E HN 0.308 nan 8.360 nan 0.000 0.498 170 V N 0.503 120.155 119.914 -0.436 0.000 2.346 170 V HA -0.236 3.885 4.120 0.002 0.000 0.244 170 V C 1.917 177.825 176.094 -0.309 0.000 1.037 170 V CA 1.553 63.593 62.300 -0.433 0.000 1.029 170 V CB -0.488 30.895 31.823 -0.733 0.000 0.663 170 V HN 0.316 nan 8.190 nan 0.000 0.454 171 Y N 1.855 121.881 120.300 -0.458 0.000 2.097 171 Y HA -0.205 4.346 4.550 0.002 0.000 0.282 171 Y C 2.402 178.196 175.900 -0.177 0.000 1.152 171 Y CA 2.095 60.038 58.100 -0.263 0.000 1.136 171 Y CB -0.761 37.560 38.460 -0.231 0.000 0.975 171 Y HN 0.223 nan 8.280 nan 0.000 0.498 172 G N -0.866 107.983 108.800 0.082 0.000 2.418 172 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 172 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 172 G C 1.846 176.716 174.900 -0.051 0.000 1.158 172 G CA 0.777 45.904 45.100 0.044 0.000 0.771 172 G HN 0.611 nan 8.290 nan 0.000 0.545 173 G N 0.650 109.400 108.800 -0.082 0.000 2.422 173 G HA2 -0.105 3.856 3.960 0.002 0.000 0.218 173 G HA3 -0.105 3.856 3.960 0.002 0.000 0.218 173 G C 1.783 176.623 174.900 -0.100 0.000 1.146 173 G CA 0.637 45.689 45.100 -0.081 0.000 0.769 173 G HN 0.431 nan 8.290 nan 0.000 0.547 174 L N -0.483 120.648 121.223 -0.153 0.000 2.109 174 L HA -0.005 4.336 4.340 0.002 0.000 0.207 174 L C 2.925 179.688 176.870 -0.178 0.000 1.086 174 L CA 1.042 55.779 54.840 -0.171 0.000 0.760 174 L CB -0.275 41.642 42.059 -0.238 0.000 0.910 174 L HN 0.269 nan 8.230 nan 0.000 0.437 175 Q N -0.303 119.371 119.800 -0.210 0.000 2.167 175 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 175 Q C 1.561 177.507 176.000 -0.091 0.000 0.970 175 Q CA 1.854 57.553 55.803 -0.173 0.000 0.855 175 Q CB 0.212 28.870 28.738 -0.133 0.000 0.911 175 Q HN 0.533 nan 8.270 nan 0.000 0.438 176 T N -5.075 109.438 114.554 -0.070 0.000 3.132 176 T HA 0.386 4.737 4.350 0.002 0.000 0.274 176 T C 0.912 175.588 174.700 -0.039 0.000 1.011 176 T CA 0.278 62.353 62.100 -0.043 0.000 0.899 176 T CB 0.934 69.785 68.868 -0.028 0.000 1.089 176 T HN 0.386 nan 8.240 nan 0.000 0.543 177 G N 1.688 110.459 108.800 -0.049 0.000 2.143 177 G HA2 -0.273 3.689 3.960 0.002 0.000 0.248 177 G HA3 -0.273 3.689 3.960 0.002 0.000 0.248 177 G C 0.753 175.636 174.900 -0.028 0.000 0.991 177 G CA 0.346 45.424 45.100 -0.037 0.000 0.689 177 G HN 0.592 nan 8.290 nan 0.000 0.522 178 I N 0.260 120.810 120.570 -0.033 0.000 2.335 178 I HA 0.000 4.171 4.170 0.002 0.000 0.251 178 I C 1.604 177.706 176.117 -0.025 0.000 1.129 178 I CA 1.793 63.077 61.300 -0.027 0.000 1.402 178 I CB -0.186 37.796 38.000 -0.030 0.000 1.069 178 I HN 0.549 nan 8.210 nan 0.000 0.424 179 I N -4.006 116.543 120.570 -0.035 0.000 2.828 179 I HA 0.371 4.542 4.170 0.002 0.000 0.302 179 I C -0.374 175.727 176.117 -0.026 0.000 1.101 179 I CA -0.763 60.520 61.300 -0.029 0.000 1.031 179 I CB 1.883 39.859 38.000 -0.040 0.000 1.231 179 I HN -0.246 nan 8.210 nan 0.000 0.427 180 D N 2.459 122.856 120.400 -0.005 0.000 2.392 180 D HA 0.316 4.957 4.640 0.002 0.000 0.206 180 D C 0.675 176.984 176.300 0.015 0.000 1.046 180 D CA 0.624 54.629 54.000 0.009 0.000 0.865 180 D CB 1.447 42.269 40.800 0.037 0.000 0.969 180 D HN 0.875 nan 8.370 nan 0.000 0.509 181 G N 0.013 108.821 108.800 0.014 0.000 2.490 181 G HA2 0.470 4.431 3.960 0.002 0.000 0.308 181 G HA3 0.470 4.431 3.960 0.002 0.000 0.308 181 G C -1.798 173.102 174.900 0.001 0.000 1.286 181 G CA -0.567 44.547 45.100 0.022 0.000 0.825 181 G HN 0.121 nan 8.290 nan 0.000 0.479 182 Q N -1.505 118.306 119.800 0.019 0.000 2.841 182 Q HA 0.645 4.986 4.340 0.002 0.000 0.309 182 Q C -1.539 174.486 176.000 0.042 0.000 0.868 182 Q CA -0.926 54.883 55.803 0.009 0.000 0.760 182 Q CB 1.144 29.938 28.738 0.092 0.000 1.454 182 Q HN 0.865 nan 8.270 nan 0.000 0.449 183 E N 0.669 120.904 120.200 0.058 0.000 2.292 183 E HA 0.824 5.175 4.350 0.002 0.000 0.272 183 E C -1.114 175.557 176.600 0.119 0.000 0.881 183 E CA -0.940 55.529 56.400 0.114 0.000 0.754 183 E CB 1.878 31.705 29.700 0.212 0.000 1.201 183 E HN 0.545 nan 8.360 nan 0.000 0.425 184 N N 1.573 120.312 118.700 0.065 0.000 3.127 184 N HA 0.319 5.061 4.740 0.002 0.000 0.239 184 N C -2.981 172.461 175.510 -0.113 0.000 1.407 184 N CA -1.419 51.616 53.050 -0.025 0.000 0.891 184 N CB 2.354 40.848 38.487 0.012 0.000 1.447 184 N HN 0.385 nan 8.380 nan 0.000 0.507 185 P HA 0.211 nan 4.420 nan 0.000 0.274 185 P C 1.024 178.204 177.300 -0.200 0.000 1.231 185 P CA -0.373 62.610 63.100 -0.195 0.000 0.790 185 P CB 1.050 32.666 31.700 -0.141 0.000 0.951 186 I N 1.498 122.007 120.570 -0.100 0.000 2.335 186 I HA -0.229 3.943 4.170 0.002 0.000 0.251 186 I C 2.202 178.307 176.117 -0.021 0.000 1.129 186 I CA 1.764 63.035 61.300 -0.049 0.000 1.402 186 I CB -1.336 36.683 38.000 0.031 0.000 1.069 186 I HN 0.390 nan 8.210 nan 0.000 0.424 187 F N -0.531 119.442 119.950 0.038 0.000 2.293 187 F HA -0.160 4.369 4.527 0.002 0.000 0.300 187 F C 2.391 178.260 175.800 0.116 0.000 1.086 187 F CA 0.845 58.883 58.000 0.064 0.000 1.375 187 F CB -0.921 38.117 39.000 0.063 0.000 1.045 187 F HN 0.085 nan 8.300 nan 0.000 0.516 188 W N 1.573 122.136 121.300 -1.229 0.000 2.523 188 W HA 0.032 4.693 4.660 0.002 0.000 0.278 188 W C 1.909 178.194 176.519 -0.390 0.000 1.236 188 W CA 0.949 57.697 57.345 -0.994 0.000 1.306 188 W CB -0.202 28.522 29.460 -1.227 0.000 1.101 188 W HN 0.073 nan 8.180 nan 0.000 0.577 189 I N 0.799 121.279 120.570 -0.150 0.000 2.226 189 I HA -0.306 3.865 4.170 0.002 0.000 0.245 189 I C 2.689 178.843 176.117 0.062 0.000 1.100 189 I CA 1.589 62.875 61.300 -0.024 0.000 1.374 189 I CB -0.540 37.475 38.000 0.026 0.000 1.057 189 I HN -0.055 nan 8.210 nan 0.000 0.413 190 E N 1.091 121.322 120.200 0.052 0.000 2.046 190 E HA -0.183 4.168 4.350 0.002 0.000 0.190 190 E C 2.248 178.909 176.600 0.102 0.000 0.982 190 E CA 1.865 58.358 56.400 0.155 0.000 0.800 190 E CB -0.014 29.732 29.700 0.077 0.000 0.756 190 E HN 0.476 nan 8.360 nan 0.000 0.449 191 S N -0.790 114.888 115.700 -0.036 0.000 2.428 191 S HA 0.022 4.493 4.470 0.002 0.000 0.230 191 S C 1.992 176.432 174.600 -0.266 0.000 1.014 191 S CA 0.920 59.066 58.200 -0.089 0.000 0.957 191 S CB -0.201 62.995 63.200 -0.008 0.000 0.784 191 S HN 0.268 nan 8.310 nan 0.000 0.499 192 G N 0.180 108.752 108.800 -0.380 0.000 2.939 192 G HA2 0.430 4.391 3.960 0.002 0.000 0.210 192 G HA3 0.430 4.391 3.960 0.002 0.000 0.210 192 G C 1.061 175.861 174.900 -0.167 0.000 1.160 192 G CA 0.012 44.863 45.100 -0.414 0.000 0.770 192 G HN 1.296 nan 8.290 nan 0.000 0.543 193 G N 0.504 109.223 108.800 -0.135 0.000 2.225 193 G HA2 -0.315 3.646 3.960 0.002 0.000 0.267 193 G HA3 -0.315 3.646 3.960 0.002 0.000 0.267 193 G C 1.193 175.913 174.900 -0.300 0.000 1.024 193 G CA 0.583 45.505 45.100 -0.298 0.000 0.784 193 G HN 0.444 nan 8.290 nan 0.000 0.507 194 L N -0.981 120.181 121.223 -0.101 0.000 2.191 194 L HA -0.117 4.224 4.340 0.002 0.000 0.212 194 L C 2.742 179.534 176.870 -0.130 0.000 1.103 194 L CA 1.929 56.732 54.840 -0.062 0.000 0.769 194 L CB -0.581 41.520 42.059 0.071 0.000 0.908 194 L HN 0.681 nan 8.230 nan 0.000 0.438 195 Y N -0.904 119.386 120.300 -0.016 0.000 2.574 195 Y HA -0.087 4.464 4.550 0.002 0.000 0.294 195 Y C 1.975 177.858 175.900 -0.029 0.000 1.142 195 Y CA 0.368 58.455 58.100 -0.023 0.000 1.314 195 Y CB -0.939 37.516 38.460 -0.010 0.000 0.991 195 Y HN 0.181 nan 8.280 nan 0.000 0.555 196 E N 0.493 120.424 120.200 -0.450 0.000 2.285 196 E HA -0.037 4.314 4.350 0.002 0.000 0.194 196 E C 1.576 178.059 176.600 -0.195 0.000 0.997 196 E CA 1.294 57.514 56.400 -0.299 0.000 0.845 196 E CB 0.209 29.725 29.700 -0.307 0.000 0.782 196 E HN 0.575 nan 8.360 nan 0.000 0.491 197 V N -4.138 115.618 119.914 -0.263 0.000 3.382 197 V HA 0.309 4.430 4.120 0.002 0.000 0.296 197 V C 0.358 176.341 176.094 -0.184 0.000 1.529 197 V CA -0.396 61.736 62.300 -0.280 0.000 1.048 197 V CB 1.454 32.948 31.823 -0.549 0.000 0.878 197 V HN -0.039 nan 8.190 nan 0.000 0.442 198 S N 2.489 118.116 115.700 -0.121 0.000 2.293 198 S HA 0.542 5.013 4.470 0.002 0.000 0.154 198 S C -2.110 172.494 174.600 0.005 0.000 1.602 198 S CA -0.442 57.725 58.200 -0.054 0.000 1.260 198 S CB 1.674 64.845 63.200 -0.049 0.000 1.270 198 S HN 0.428 nan 8.310 nan 0.000 0.416 199 P HA 0.154 nan 4.420 nan 0.000 0.245 199 P C -0.435 176.893 177.300 0.046 0.000 1.203 199 P CA 0.092 63.225 63.100 0.055 0.000 0.792 199 P CB 0.063 31.789 31.700 0.044 0.000 0.997 200 N N 1.355 120.071 118.700 0.026 0.000 2.462 200 N HA 0.218 4.959 4.740 0.002 0.000 0.242 200 N C -0.264 175.254 175.510 0.014 0.000 1.010 200 N CA -0.254 52.809 53.050 0.020 0.000 0.939 200 N CB 1.291 39.782 38.487 0.007 0.000 1.127 200 N HN 0.130 nan 8.380 nan 0.000 0.509 201 L N 2.000 123.237 121.223 0.025 0.000 2.292 201 L HA 0.382 4.723 4.340 0.002 0.000 0.284 201 L C 0.330 177.209 176.870 0.015 0.000 1.065 201 L CA -0.222 54.610 54.840 -0.014 0.000 0.806 201 L CB 0.982 43.038 42.059 -0.004 0.000 1.175 201 L HN 0.261 nan 8.230 nan 0.000 0.431 202 T N 2.816 117.336 114.554 -0.057 0.000 2.809 202 T HA 0.449 4.801 4.350 0.002 0.000 0.284 202 T C -0.440 174.217 174.700 -0.072 0.000 0.992 202 T CA -0.316 61.789 62.100 0.008 0.000 0.957 202 T CB 0.745 69.599 68.868 -0.023 0.000 0.942 202 T HN 0.128 nan 8.240 nan 0.000 0.439 203 F N 2.928 122.869 119.950 -0.016 0.000 2.368 203 F HA 0.242 4.770 4.527 0.002 0.000 0.362 203 F C 2.003 177.794 175.800 -0.015 0.000 1.137 203 F CA -0.741 57.247 58.000 -0.020 0.000 1.161 203 F CB 0.740 39.725 39.000 -0.026 0.000 1.265 203 F HN 0.667 nan 8.300 nan 0.000 0.530 204 T N -2.763 111.843 114.554 0.087 0.000 3.057 204 T HA -0.008 4.343 4.350 0.002 0.000 0.254 204 T C 1.194 175.983 174.700 0.148 0.000 1.094 204 T CA 0.443 62.564 62.100 0.036 0.000 1.088 204 T CB -0.075 68.731 68.868 -0.103 0.000 0.934 204 T HN 0.478 nan 8.240 nan 0.000 0.497 205 S N 1.581 117.337 115.700 0.094 0.000 3.445 205 S HA -0.216 4.255 4.470 0.002 0.000 0.319 205 S C 0.971 175.515 174.600 -0.093 0.000 1.209 205 S CA 0.931 59.167 58.200 0.061 0.000 0.934 205 S CB -2.151 61.174 63.200 0.208 0.000 0.999 205 S HN 1.005 nan 8.310 nan 0.000 0.582 206 H N -0.048 118.804 119.070 -0.364 0.000 2.548 206 H HA 0.465 5.022 4.556 0.002 0.000 0.268 206 H C 0.911 175.991 175.328 -0.415 0.000 0.975 206 H CA 1.089 56.583 56.048 -0.924 0.000 1.195 206 H CB 0.046 29.370 29.762 -0.731 0.000 1.397 206 H HN 0.668 nan 8.280 nan 0.000 0.572 207 G N -0.639 107.821 108.800 -0.568 0.000 2.317 207 G HA2 0.271 4.232 3.960 0.002 0.000 0.293 207 G HA3 0.271 4.232 3.960 0.002 0.000 0.293 207 G C -2.239 172.540 174.900 -0.201 0.000 1.287 207 G CA -0.954 44.014 45.100 -0.220 0.000 0.850 207 G HN 0.181 nan 8.290 nan 0.000 0.515 208 W N -0.390 120.832 121.300 -0.130 0.000 2.702 208 W HA 0.667 5.328 4.660 0.002 0.000 0.331 208 W C -0.458 176.021 176.519 -0.067 0.000 1.049 208 W CA -0.838 56.478 57.345 -0.048 0.000 1.230 208 W CB 1.786 31.254 29.460 0.013 0.000 1.408 208 W HN 0.441 nan 8.180 nan 0.000 0.492 209 F N 4.270 124.250 119.950 0.049 0.000 2.471 209 F HA 0.357 4.885 4.527 0.002 0.000 0.365 209 F C 0.926 176.696 175.800 -0.049 0.000 1.095 209 F CA 0.339 58.325 58.000 -0.024 0.000 1.174 209 F CB 0.311 39.268 39.000 -0.071 0.000 1.105 209 F HN 0.232 nan 8.300 nan 0.000 0.535 210 T N 1.968 116.273 114.554 -0.415 0.000 2.930 210 T HA 0.714 5.065 4.350 0.002 0.000 0.290 210 T C -0.396 173.950 174.700 -0.591 0.000 1.052 210 T CA -0.680 61.148 62.100 -0.453 0.000 1.017 210 T CB 1.958 70.441 68.868 -0.642 0.000 1.137 210 T HN 0.608 nan 8.240 nan 0.000 0.511 211 T N -0.698 113.492 114.554 -0.608 0.000 2.787 211 T HA 0.740 5.091 4.350 0.002 0.000 0.297 211 T C -1.884 172.443 174.700 -0.621 0.000 1.221 211 T CA -0.231 61.523 62.100 -0.577 0.000 1.006 211 T CB 1.312 69.885 68.868 -0.492 0.000 1.328 211 T HN 1.352 nan 8.240 nan 0.000 0.509 212 A N 2.537 125.098 122.820 -0.431 0.000 2.486 212 A HA 0.793 5.114 4.320 0.002 0.000 0.300 212 A C -1.089 176.350 177.584 -0.242 0.000 1.048 212 A CA -0.662 51.178 52.037 -0.328 0.000 0.696 212 A CB 1.915 20.736 19.000 -0.298 0.000 1.278 212 A HN 0.706 nan 8.150 nan 0.000 0.405 213 M N 4.205 123.674 119.600 -0.218 0.000 2.311 213 M HA 0.699 5.180 4.480 0.002 0.000 0.325 213 M C -1.076 175.136 176.300 -0.148 0.000 1.061 213 M CA -0.559 54.620 55.300 -0.203 0.000 0.957 213 M CB 1.254 33.685 32.600 -0.280 0.000 1.646 213 M HN 0.977 nan 8.290 nan 0.000 0.434 214 M N 3.207 122.736 119.600 -0.118 0.000 2.683 214 M HA 0.884 5.365 4.480 0.002 0.000 0.274 214 M C -1.825 174.468 176.300 -0.011 0.000 1.272 214 M CA -0.890 54.372 55.300 -0.062 0.000 0.833 214 M CB 2.053 34.622 32.600 -0.052 0.000 1.708 214 M HN 0.574 nan 8.290 nan 0.000 0.463 215 A N 1.589 124.386 122.820 -0.039 0.000 2.337 215 A HA 0.534 4.855 4.320 0.002 0.000 0.331 215 A C -0.572 176.960 177.584 -0.086 0.000 1.137 215 A CA -0.796 51.146 52.037 -0.158 0.000 0.807 215 A CB 1.046 19.966 19.000 -0.133 0.000 1.250 215 A HN 0.930 nan 8.150 nan 0.000 0.468 216 N N 1.216 119.847 118.700 -0.116 0.000 2.411 216 N HA -0.081 4.660 4.740 0.002 0.000 0.261 216 N C 0.676 176.238 175.510 0.087 0.000 1.248 216 N CA 0.543 53.584 53.050 -0.015 0.000 0.885 216 N CB 1.018 39.470 38.487 -0.058 0.000 1.062 216 N HN 0.815 nan 8.380 nan 0.000 0.471 217 Q N 2.769 122.612 119.800 0.072 0.000 2.123 217 Q HA -0.123 4.218 4.340 0.002 0.000 0.199 217 Q C 0.442 176.507 176.000 0.108 0.000 0.966 217 Q CA 1.224 57.081 55.803 0.091 0.000 0.845 217 Q CB 0.215 28.994 28.738 0.068 0.000 0.907 217 Q HN 0.627 nan 8.270 nan 0.000 0.439 218 D N -0.058 120.394 120.400 0.087 0.000 2.117 218 D HA -0.164 4.477 4.640 0.002 0.000 0.197 218 D C 1.501 177.841 176.300 0.067 0.000 0.987 218 D CA 0.872 54.912 54.000 0.067 0.000 0.829 218 D CB -0.356 40.479 40.800 0.058 0.000 0.961 218 D HN 0.275 nan 8.370 nan 0.000 0.460 219 F N 0.829 120.746 119.950 -0.055 0.000 2.069 219 F HA -0.298 4.230 4.527 0.002 0.000 0.298 219 F C 2.347 178.080 175.800 -0.112 0.000 1.113 219 F CA 1.329 59.263 58.000 -0.110 0.000 1.214 219 F CB -0.835 38.038 39.000 -0.211 0.000 0.978 219 F HN -0.034 nan 8.300 nan 0.000 0.474 220 Y N 1.282 121.315 120.300 -0.445 0.000 2.128 220 Y HA -0.204 4.348 4.550 0.002 0.000 0.284 220 Y C 2.388 178.079 175.900 -0.349 0.000 1.154 220 Y CA 2.383 60.166 58.100 -0.528 0.000 1.149 220 Y CB -0.677 37.661 38.460 -0.202 0.000 0.976 220 Y HN 0.280 nan 8.280 nan 0.000 0.505 221 E N -0.945 119.188 120.200 -0.111 0.000 2.268 221 E HA -0.098 4.253 4.350 0.002 0.000 0.195 221 E C 2.146 178.633 176.600 -0.188 0.000 0.995 221 E CA 0.675 57.007 56.400 -0.115 0.000 0.836 221 E CB -0.323 29.387 29.700 0.017 0.000 0.763 221 E HN 0.616 nan 8.360 nan 0.000 0.491 222 G N 0.464 109.135 108.800 -0.216 0.000 2.813 222 G HA2 0.016 3.978 3.960 0.002 0.000 0.209 222 G HA3 0.016 3.978 3.960 0.002 0.000 0.209 222 G C 0.608 175.374 174.900 -0.224 0.000 1.150 222 G CA -0.137 44.860 45.100 -0.172 0.000 0.785 222 G HN 0.004 nan 8.290 nan 0.000 0.535 223 L N 1.720 122.713 121.223 -0.385 0.000 2.418 223 L HA 0.315 4.656 4.340 0.002 0.000 0.265 223 L C 1.174 177.915 176.870 -0.215 0.000 1.143 223 L CA -0.699 53.939 54.840 -0.335 0.000 0.809 223 L CB 1.353 43.100 42.059 -0.521 0.000 1.124 223 L HN 0.170 nan 8.230 nan 0.000 0.456 224 S N 0.497 116.140 115.700 -0.096 0.000 2.584 224 S HA 0.025 4.497 4.470 0.002 0.000 0.270 224 S C 0.823 175.382 174.600 -0.069 0.000 1.346 224 S CA -0.429 57.741 58.200 -0.050 0.000 1.018 224 S CB 0.825 64.034 63.200 0.015 0.000 0.899 224 S HN 0.701 nan 8.310 nan 0.000 0.542 225 E N 0.562 120.733 120.200 -0.047 0.000 2.160 225 E HA -0.214 4.138 4.350 0.002 0.000 0.195 225 E C 1.924 178.522 176.600 -0.004 0.000 0.991 225 E CA 1.483 57.859 56.400 -0.039 0.000 0.810 225 E CB -0.095 29.596 29.700 -0.016 0.000 0.742 225 E HN 0.898 nan 8.360 nan 0.000 0.466 226 E N 0.725 120.939 120.200 0.024 0.000 2.047 226 E HA -0.203 4.149 4.350 0.002 0.000 0.191 226 E C 1.410 178.072 176.600 0.102 0.000 0.987 226 E CA 1.241 57.678 56.400 0.061 0.000 0.799 226 E CB 0.165 29.904 29.700 0.066 0.000 0.752 226 E HN 0.104 nan 8.360 nan 0.000 0.449 227 D N 0.161 120.629 120.400 0.114 0.000 2.224 227 D HA -0.114 4.527 4.640 0.002 0.000 0.205 227 D C 1.887 178.258 176.300 0.119 0.000 0.965 227 D CA 0.697 54.823 54.000 0.210 0.000 0.852 227 D CB -0.023 40.933 40.800 0.259 0.000 0.947 227 D HN 0.309 nan 8.370 nan 0.000 0.494 228 Q N -0.115 119.662 119.800 -0.038 0.000 2.079 228 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 228 Q C 1.982 178.043 176.000 0.101 0.000 0.974 228 Q CA 1.014 56.746 55.803 -0.120 0.000 0.840 228 Q CB 0.018 28.580 28.738 -0.294 0.000 0.898 228 Q HN 0.091 nan 8.270 nan 0.000 0.430 229 Q N 0.622 120.480 119.800 0.096 0.000 2.230 229 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 229 Q C 1.746 177.842 176.000 0.159 0.000 0.963 229 Q CA 0.758 56.633 55.803 0.121 0.000 0.866 229 Q CB -0.127 28.665 28.738 0.091 0.000 0.931 229 Q HN 0.300 nan 8.270 nan 0.000 0.452 230 L N -0.826 120.519 121.223 0.202 0.000 1.994 230 L HA -0.102 4.239 4.340 0.002 0.000 0.208 230 L C 2.026 179.049 176.870 0.256 0.000 1.071 230 L CA 1.619 56.620 54.840 0.269 0.000 0.745 230 L CB -0.895 41.364 42.059 0.333 0.000 0.892 230 L HN 0.111 nan 8.230 nan 0.000 0.431 231 V N -0.080 120.023 119.914 0.315 0.000 2.332 231 V HA -0.295 3.826 4.120 0.002 0.000 0.248 231 V C 2.720 179.023 176.094 0.350 0.000 1.055 231 V CA 1.828 64.372 62.300 0.406 0.000 1.038 231 V CB -0.703 31.440 31.823 0.533 0.000 0.651 231 V HN 0.558 nan 8.190 nan 0.000 0.450 232 Q N -0.559 119.400 119.800 0.266 0.000 2.079 232 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 232 Q C 2.052 178.085 176.000 0.056 0.000 0.974 232 Q CA 1.516 57.425 55.803 0.177 0.000 0.840 232 Q CB -0.505 28.324 28.738 0.152 0.000 0.898 232 Q HN 0.629 nan 8.270 nan 0.000 0.430 233 D N 0.518 120.910 120.400 -0.013 0.000 2.144 233 D HA -0.070 4.571 4.640 0.002 0.000 0.200 233 D C 1.716 177.649 176.300 -0.612 0.000 0.978 233 D CA 1.281 55.146 54.000 -0.225 0.000 0.833 233 D CB -0.037 40.692 40.800 -0.119 0.000 0.961 233 D HN 0.222 nan 8.370 nan 0.000 0.470 234 A N 0.884 123.400 122.820 -0.507 0.000 1.929 234 A HA 0.047 4.368 4.320 0.002 0.000 0.216 234 A C 2.279 179.777 177.584 -0.144 0.000 1.176 234 A CA 1.837 53.518 52.037 -0.594 0.000 0.628 234 A CB -0.533 18.160 19.000 -0.511 0.000 0.816 234 A HN 0.218 nan 8.150 nan 0.000 0.444 235 A N 0.067 122.983 122.820 0.160 0.000 1.898 235 A HA -0.141 4.180 4.320 0.002 0.000 0.216 235 A C 1.734 179.366 177.584 0.079 0.000 1.181 235 A CA 1.782 53.983 52.037 0.272 0.000 0.620 235 A CB -0.502 18.701 19.000 0.339 0.000 0.819 235 A HN 0.427 nan 8.150 nan 0.000 0.442 236 D N 0.132 120.523 120.400 -0.014 0.000 2.144 236 D HA -0.026 4.615 4.640 0.002 0.000 0.200 236 D C 2.171 178.443 176.300 -0.046 0.000 0.978 236 D CA 1.440 55.424 54.000 -0.026 0.000 0.833 236 D CB -0.334 40.426 40.800 -0.066 0.000 0.961 236 D HN 0.427 nan 8.370 nan 0.000 0.470 237 A N 0.859 123.565 122.820 -0.189 0.000 1.929 237 A HA 0.065 4.386 4.320 0.002 0.000 0.216 237 A C 2.282 179.775 177.584 -0.152 0.000 1.176 237 A CA 1.803 53.738 52.037 -0.169 0.000 0.628 237 A CB -0.543 18.289 19.000 -0.280 0.000 0.816 237 A HN 0.217 nan 8.150 nan 0.000 0.444 238 A N -1.481 121.160 122.820 -0.297 0.000 1.930 238 A HA -0.077 4.244 4.320 0.002 0.000 0.217 238 A C 2.123 179.393 177.584 -0.523 0.000 1.175 238 A CA 1.557 53.229 52.037 -0.608 0.000 0.627 238 A CB -0.790 17.432 19.000 -1.296 0.000 0.815 238 A HN 0.702 nan 8.150 nan 0.000 0.443 239 Y N 1.099 121.174 120.300 -0.376 0.000 2.145 239 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 239 Y C 1.949 177.807 175.900 -0.070 0.000 1.145 239 Y CA 2.115 60.167 58.100 -0.081 0.000 1.148 239 Y CB -0.152 38.345 38.460 0.062 0.000 0.981 239 Y HN 0.335 nan 8.280 nan 0.000 0.507 240 D N -1.057 119.419 120.400 0.127 0.000 2.123 240 D HA -0.233 4.408 4.640 0.002 0.000 0.196 240 D C 1.954 178.242 176.300 -0.019 0.000 0.992 240 D CA 2.019 56.062 54.000 0.073 0.000 0.833 240 D CB -0.562 40.293 40.800 0.093 0.000 0.954 240 D HN 0.570 nan 8.370 nan 0.000 0.455 241 H N -0.174 118.820 119.070 -0.126 0.000 2.389 241 H HA -0.010 4.548 4.556 0.002 0.000 0.299 241 H C 1.738 176.991 175.328 -0.124 0.000 1.081 241 H CA 1.969 57.946 56.048 -0.118 0.000 1.345 241 H CB 0.054 29.729 29.762 -0.144 0.000 1.393 241 H HN -0.057 nan 8.280 nan 0.000 0.520 242 T N 0.741 115.197 114.554 -0.164 0.000 2.896 242 T HA -0.038 4.314 4.350 0.002 0.000 0.263 242 T C 1.859 176.442 174.700 -0.196 0.000 1.050 242 T CA 0.882 62.868 62.100 -0.189 0.000 1.140 242 T CB -0.048 68.687 68.868 -0.221 0.000 0.877 242 T HN 0.194 nan 8.240 nan 0.000 0.457 243 I N 1.713 122.107 120.570 -0.294 0.000 2.361 243 I HA -0.059 4.112 4.170 0.002 0.000 0.251 243 I C 2.370 178.402 176.117 -0.141 0.000 1.133 243 I CA 1.168 62.318 61.300 -0.250 0.000 1.413 243 I CB -0.987 36.833 38.000 -0.299 0.000 1.073 243 I HN 0.174 nan 8.210 nan 0.000 0.424 244 E N -0.665 119.450 120.200 -0.142 0.000 2.107 244 E HA -0.223 4.128 4.350 0.002 0.000 0.191 244 E C 2.141 178.668 176.600 -0.123 0.000 0.982 244 E CA 0.938 57.266 56.400 -0.119 0.000 0.809 244 E CB -0.526 29.098 29.700 -0.127 0.000 0.756 244 E HN 0.593 nan 8.360 nan 0.000 0.459 245 H N 0.994 119.908 119.070 -0.260 0.000 2.389 245 H HA -0.034 4.523 4.556 0.002 0.000 0.299 245 H C 2.066 177.302 175.328 -0.154 0.000 1.081 245 H CA 1.787 57.693 56.048 -0.236 0.000 1.345 245 H CB -0.141 29.451 29.762 -0.284 0.000 1.393 245 H HN 0.261 nan 8.280 nan 0.000 0.520 246 I N -1.783 118.677 120.570 -0.183 0.000 3.059 246 I HA 0.099 4.271 4.170 0.002 0.000 0.270 246 I C 0.145 176.196 176.117 -0.109 0.000 1.238 246 I CA 0.160 61.354 61.300 -0.176 0.000 1.478 246 I CB -0.100 37.875 38.000 -0.042 0.000 1.097 246 I HN -0.097 nan 8.210 nan 0.000 0.455 247 K N 2.726 123.070 120.400 -0.093 0.000 2.382 247 K HA 0.313 4.635 4.320 0.002 0.000 0.286 247 K C 1.049 177.608 176.600 -0.069 0.000 1.062 247 K CA 0.847 57.105 56.287 -0.047 0.000 1.000 247 K CB 0.358 32.836 32.500 -0.036 0.000 0.954 247 K HN 0.520 nan 8.250 nan 0.000 0.470 248 G N 2.350 111.127 108.800 -0.037 0.000 2.176 248 G HA2 -0.274 3.687 3.960 0.002 0.000 0.253 248 G HA3 -0.274 3.687 3.960 0.002 0.000 0.253 248 G C 0.599 175.465 174.900 -0.057 0.000 0.979 248 G CA 0.225 45.301 45.100 -0.039 0.000 0.641 248 G HN 0.552 nan 8.290 nan 0.000 0.530 249 L N 2.272 123.439 121.223 -0.093 0.000 2.046 249 L HA 0.064 4.405 4.340 0.002 0.000 0.208 249 L C 2.935 179.801 176.870 -0.006 0.000 1.077 249 L CA 3.391 58.164 54.840 -0.113 0.000 0.747 249 L CB -0.723 41.201 42.059 -0.224 0.000 0.896 249 L HN 0.758 nan 8.230 nan 0.000 0.432 250 S N -1.588 114.129 115.700 0.028 0.000 2.402 250 S HA -0.147 4.324 4.470 0.002 0.000 0.229 250 S C 1.777 176.410 174.600 0.056 0.000 1.021 250 S CA 1.031 59.273 58.200 0.070 0.000 0.974 250 S CB -0.497 62.745 63.200 0.070 0.000 0.800 250 S HN 0.530 nan 8.310 nan 0.000 0.484 251 E N 1.554 121.768 120.200 0.023 0.000 2.072 251 E HA -0.025 4.326 4.350 0.002 0.000 0.190 251 E C 2.087 178.688 176.600 0.001 0.000 0.982 251 E CA 1.154 57.558 56.400 0.006 0.000 0.803 251 E CB -0.268 29.427 29.700 -0.009 0.000 0.755 251 E HN 0.779 nan 8.360 nan 0.000 0.453 252 E N 0.245 120.442 120.200 -0.004 0.000 2.106 252 E HA -0.156 4.195 4.350 0.002 0.000 0.192 252 E C 1.682 178.285 176.600 0.004 0.000 0.984 252 E CA 1.253 57.649 56.400 -0.007 0.000 0.806 252 E CB 0.059 29.747 29.700 -0.019 0.000 0.750 252 E HN 0.097 nan 8.360 nan 0.000 0.458 253 S N 0.769 116.485 115.700 0.026 0.000 2.383 253 S HA -0.127 4.344 4.470 0.002 0.000 0.227 253 S C 1.794 176.395 174.600 0.002 0.000 1.026 253 S CA 0.772 58.996 58.200 0.040 0.000 0.981 253 S CB -0.228 63.031 63.200 0.099 0.000 0.818 253 S HN 0.253 nan 8.310 nan 0.000 0.472 254 L N 2.068 123.302 121.223 0.018 0.000 2.093 254 L HA 0.012 4.353 4.340 0.002 0.000 0.208 254 L C 2.157 179.006 176.870 -0.035 0.000 1.085 254 L CA 1.722 56.568 54.840 0.011 0.000 0.755 254 L CB -0.603 41.492 42.059 0.061 0.000 0.904 254 L HN 0.080 nan 8.230 nan 0.000 0.435 255 E N 0.008 120.190 120.200 -0.029 0.000 2.106 255 E HA -0.212 4.140 4.350 0.002 0.000 0.192 255 E C 2.178 178.743 176.600 -0.059 0.000 0.984 255 E CA 0.979 57.355 56.400 -0.039 0.000 0.806 255 E CB -0.064 29.620 29.700 -0.026 0.000 0.750 255 E HN 0.542 nan 8.360 nan 0.000 0.458 256 K N 0.283 120.647 120.400 -0.059 0.000 2.057 256 K HA -0.095 4.226 4.320 0.002 0.000 0.207 256 K C 2.304 178.805 176.600 -0.165 0.000 1.049 256 K CA 1.000 57.243 56.287 -0.073 0.000 0.931 256 K CB -0.158 32.319 32.500 -0.038 0.000 0.714 256 K HN 0.098 nan 8.250 nan 0.000 0.440 257 I N 1.192 121.612 120.570 -0.249 0.000 2.252 257 I HA -0.277 3.894 4.170 0.002 0.000 0.245 257 I C 2.111 178.013 176.117 -0.358 0.000 1.102 257 I CA 1.340 62.320 61.300 -0.534 0.000 1.385 257 I CB -0.095 37.611 38.000 -0.489 0.000 1.064 257 I HN 0.095 nan 8.210 nan 0.000 0.414 258 K N 0.750 121.039 120.400 -0.185 0.000 2.147 258 K HA -0.116 4.205 4.320 0.002 0.000 0.205 258 K C 2.191 178.742 176.600 -0.082 0.000 1.049 258 K CA 1.406 57.629 56.287 -0.105 0.000 0.936 258 K CB -0.231 32.233 32.500 -0.062 0.000 0.722 258 K HN 0.312 nan 8.250 nan 0.000 0.446 259 A N 1.240 124.010 122.820 -0.083 0.000 1.969 259 A HA -0.030 4.292 4.320 0.002 0.000 0.218 259 A C 2.254 179.816 177.584 -0.036 0.000 1.169 259 A CA 1.652 53.660 52.037 -0.048 0.000 0.635 259 A CB -0.373 18.605 19.000 -0.037 0.000 0.810 259 A HN 0.314 nan 8.150 nan 0.000 0.445 260 A N -1.766 121.013 122.820 -0.067 0.000 2.030 260 A HA 0.388 4.709 4.320 0.002 0.000 0.215 260 A C 1.181 178.804 177.584 0.064 0.000 1.164 260 A CA 1.151 53.192 52.037 0.008 0.000 0.697 260 A CB -0.131 18.890 19.000 0.035 0.000 0.827 260 A HN 0.580 nan 8.150 nan 0.000 0.457 261 S N -0.820 114.886 115.700 0.009 0.000 2.619 261 S HA 0.409 4.880 4.470 0.002 0.000 0.280 261 S C -0.846 173.768 174.600 0.023 0.000 1.150 261 S CA -0.639 57.600 58.200 0.065 0.000 0.978 261 S CB 1.209 64.515 63.200 0.177 0.000 1.041 261 S HN 0.191 nan 8.310 nan 0.000 0.485 262 D N 2.479 122.897 120.400 0.030 0.000 2.347 262 D HA 0.000 4.641 4.640 0.002 0.000 0.213 262 D C 1.621 177.934 176.300 0.022 0.000 0.985 262 D CA 0.642 54.653 54.000 0.017 0.000 0.879 262 D CB 0.349 41.158 40.800 0.015 0.000 0.919 262 D HN 0.892 nan 8.370 nan 0.000 0.526 263 E N -0.044 120.178 120.200 0.036 0.000 2.447 263 E HA 0.026 4.378 4.350 0.002 0.000 0.195 263 E C 0.427 177.050 176.600 0.038 0.000 1.028 263 E CA -0.006 56.415 56.400 0.035 0.000 0.876 263 E CB 0.375 30.098 29.700 0.038 0.000 0.885 263 E HN -0.128 nan 8.360 nan 0.000 0.500 264 V N 2.763 122.703 119.914 0.043 0.000 2.655 264 V HA 0.086 4.207 4.120 0.002 0.000 0.300 264 V C 0.549 176.660 176.094 0.030 0.000 1.044 264 V CA 0.606 62.931 62.300 0.042 0.000 1.095 264 V CB 1.006 32.841 31.823 0.019 0.000 0.952 264 V HN 0.425 nan 8.190 nan 0.000 0.485 265 T N 2.240 116.816 114.554 0.036 0.000 2.887 265 T HA 0.754 5.105 4.350 0.002 0.000 0.288 265 T C -0.935 173.801 174.700 0.060 0.000 1.021 265 T CA -0.743 61.379 62.100 0.036 0.000 1.000 265 T CB 1.800 70.685 68.868 0.028 0.000 1.034 265 T HN 0.298 nan 8.240 nan 0.000 0.467 266 V N 2.753 122.709 119.914 0.069 0.000 2.444 266 V HA 0.568 4.689 4.120 0.002 0.000 0.294 266 V C -0.060 176.096 176.094 0.104 0.000 1.022 266 V CA -0.650 61.727 62.300 0.128 0.000 0.850 266 V CB 1.797 33.696 31.823 0.126 0.000 0.992 266 V HN 1.155 nan 8.190 nan 0.000 0.426 267 T N 5.773 120.415 114.554 0.146 0.000 2.792 267 T HA 0.548 4.899 4.350 0.002 0.000 0.280 267 T C -0.274 174.528 174.700 0.170 0.000 0.990 267 T CA -0.619 61.546 62.100 0.109 0.000 0.960 267 T CB 0.949 69.859 68.868 0.070 0.000 0.939 267 T HN 0.555 nan 8.240 nan 0.000 0.439 268 R N 2.626 123.180 120.500 0.090 0.000 2.343 268 R HA 0.470 4.811 4.340 0.002 0.000 0.320 268 R C -0.480 175.862 176.300 0.070 0.000 0.956 268 R CA -0.804 55.344 56.100 0.080 0.000 0.836 268 R CB 1.570 31.841 30.300 -0.049 0.000 1.151 268 R HN 0.491 nan 8.270 nan 0.000 0.450 269 L N 3.995 125.278 121.223 0.099 0.000 2.410 269 L HA 0.087 4.428 4.340 0.002 0.000 0.273 269 L C 0.618 177.535 176.870 0.079 0.000 1.152 269 L CA -0.368 54.529 54.840 0.096 0.000 0.855 269 L CB 0.147 42.279 42.059 0.122 0.000 1.129 269 L HN 0.707 nan 8.230 nan 0.000 0.463 270 N N 1.212 119.950 118.700 0.063 0.000 2.327 270 N HA 0.018 4.759 4.740 0.002 0.000 0.257 270 N C 0.359 175.900 175.510 0.052 0.000 1.281 270 N CA -0.511 52.567 53.050 0.046 0.000 0.942 270 N CB 0.517 39.022 38.487 0.031 0.000 1.199 270 N HN 0.383 nan 8.380 nan 0.000 0.532 271 D N -0.644 119.778 120.400 0.037 0.000 2.178 271 D HA -0.115 4.527 4.640 0.002 0.000 0.201 271 D C 1.146 177.459 176.300 0.021 0.000 0.980 271 D CA 1.306 55.325 54.000 0.032 0.000 0.842 271 D CB -0.104 40.710 40.800 0.024 0.000 0.948 271 D HN 0.645 nan 8.370 nan 0.000 0.472 272 E N 0.586 120.797 120.200 0.019 0.000 2.072 272 E HA -0.098 4.253 4.350 0.002 0.000 0.190 272 E C 2.141 178.747 176.600 0.010 0.000 0.982 272 E CA 0.714 57.117 56.400 0.007 0.000 0.803 272 E CB -0.103 29.599 29.700 0.004 0.000 0.755 272 E HN 0.319 nan 8.360 nan 0.000 0.453 273 Q N -0.068 119.756 119.800 0.039 0.000 2.230 273 Q HA -0.025 4.316 4.340 0.002 0.000 0.202 273 Q C 2.088 178.180 176.000 0.153 0.000 0.963 273 Q CA 0.747 56.596 55.803 0.078 0.000 0.866 273 Q CB 0.031 28.835 28.738 0.110 0.000 0.931 273 Q HN 0.316 nan 8.270 nan 0.000 0.452 274 I N 0.513 121.150 120.570 0.113 0.000 2.252 274 I HA -0.266 3.905 4.170 0.002 0.000 0.245 274 I C 2.295 178.374 176.117 -0.063 0.000 1.102 274 I CA 0.862 62.211 61.300 0.082 0.000 1.385 274 I CB -0.120 37.909 38.000 0.048 0.000 1.064 274 I HN 0.202 nan 8.210 nan 0.000 0.414 275 Q N 0.493 120.257 119.800 -0.060 0.000 2.181 275 Q HA -0.170 4.171 4.340 0.002 0.000 0.205 275 Q C 2.391 178.337 176.000 -0.090 0.000 0.980 275 Q CA 1.707 57.454 55.803 -0.094 0.000 0.862 275 Q CB -0.412 28.294 28.738 -0.053 0.000 0.905 275 Q HN 0.579 nan 8.270 nan 0.000 0.429 276 A N -0.347 122.425 122.820 -0.081 0.000 1.930 276 A HA -0.121 4.200 4.320 0.002 0.000 0.217 276 A C 1.805 179.269 177.584 -0.200 0.000 1.175 276 A CA 0.953 52.898 52.037 -0.153 0.000 0.627 276 A CB -0.618 18.247 19.000 -0.225 0.000 0.815 276 A HN 0.265 nan 8.150 nan 0.000 0.443 277 F N -0.123 119.762 119.950 -0.109 0.000 2.234 277 F HA 0.016 4.544 4.527 0.002 0.000 0.296 277 F C 2.201 178.008 175.800 0.012 0.000 1.089 277 F CA 1.572 59.522 58.000 -0.082 0.000 1.343 277 F CB -0.025 38.878 39.000 -0.162 0.000 1.040 277 F HN 0.133 nan 8.300 nan 0.000 0.498 278 K N 0.833 121.167 120.400 -0.111 0.000 2.280 278 K HA -0.175 4.146 4.320 0.002 0.000 0.202 278 K C 1.534 178.152 176.600 0.029 0.000 1.047 278 K CA 1.256 57.434 56.287 -0.181 0.000 0.942 278 K CB -0.107 32.171 32.500 -0.370 0.000 0.739 278 K HN 0.325 nan 8.250 nan 0.000 0.457 279 E N -0.111 120.102 120.200 0.022 0.000 2.268 279 E HA -0.119 4.232 4.350 0.002 0.000 0.195 279 E C 1.555 178.200 176.600 0.075 0.000 0.995 279 E CA 0.563 56.980 56.400 0.028 0.000 0.836 279 E CB 0.223 29.919 29.700 -0.007 0.000 0.763 279 E HN 0.178 nan 8.360 nan 0.000 0.491 280 R N -0.277 120.318 120.500 0.157 0.000 2.300 280 R HA 0.199 4.540 4.340 0.002 0.000 0.199 280 R C 1.805 178.190 176.300 0.142 0.000 0.920 280 R CA 0.584 56.791 56.100 0.178 0.000 1.046 280 R CB 0.085 30.584 30.300 0.332 0.000 0.984 280 R HN 0.075 nan 8.270 nan 0.000 0.493 281 A N 2.412 125.341 122.820 0.181 0.000 1.873 281 A HA -0.008 4.313 4.320 0.002 0.000 0.215 281 A C -0.515 177.112 177.584 0.072 0.000 1.186 281 A CA 0.842 52.969 52.037 0.150 0.000 0.616 281 A CB -1.169 17.973 19.000 0.236 0.000 0.823 281 A HN 0.109 nan 8.150 nan 0.000 0.442 282 P HA -0.231 nan 4.420 nan 0.000 0.217 282 P C 1.516 178.835 177.300 0.031 0.000 1.148 282 P CA 1.661 64.787 63.100 0.044 0.000 0.828 282 P CB -0.206 31.517 31.700 0.038 0.000 0.783 283 Q N -1.003 118.811 119.800 0.024 0.000 2.230 283 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 283 Q C 1.570 177.573 176.000 0.005 0.000 0.963 283 Q CA 1.280 57.090 55.803 0.012 0.000 0.866 283 Q CB -0.922 27.820 28.738 0.005 0.000 0.931 283 Q HN 0.103 nan 8.270 nan 0.000 0.452 284 V N 1.323 121.234 119.914 -0.004 0.000 2.535 284 V HA -0.170 3.951 4.120 0.002 0.000 0.246 284 V C 2.209 178.326 176.094 0.039 0.000 1.045 284 V CA 1.812 64.104 62.300 -0.012 0.000 1.058 284 V CB -0.396 31.386 31.823 -0.070 0.000 0.689 284 V HN 0.422 nan 8.190 nan 0.000 0.461 285 E N 0.377 120.600 120.200 0.037 0.000 2.106 285 E HA -0.274 4.077 4.350 0.002 0.000 0.192 285 E C 2.184 178.854 176.600 0.117 0.000 0.984 285 E CA 1.440 57.882 56.400 0.071 0.000 0.806 285 E CB 0.048 29.771 29.700 0.038 0.000 0.750 285 E HN 0.698 nan 8.360 nan 0.000 0.458 286 E N 0.311 120.550 120.200 0.065 0.000 2.072 286 E HA -0.161 4.190 4.350 0.002 0.000 0.191 286 E C 1.899 178.523 176.600 0.040 0.000 0.985 286 E CA 1.066 57.493 56.400 0.044 0.000 0.801 286 E CB 0.199 29.913 29.700 0.023 0.000 0.750 286 E HN 0.110 nan 8.360 nan 0.000 0.452 287 K N -0.175 120.254 120.400 0.047 0.000 2.097 287 K HA -0.153 4.168 4.320 0.002 0.000 0.205 287 K C 2.049 178.680 176.600 0.053 0.000 1.050 287 K CA 1.061 57.368 56.287 0.034 0.000 0.938 287 K CB -0.276 32.241 32.500 0.028 0.000 0.718 287 K HN 0.166 nan 8.250 nan 0.000 0.442 288 F N 2.195 122.123 119.950 -0.037 0.000 2.095 288 F HA -0.218 4.310 4.527 0.002 0.000 0.298 288 F C 1.865 177.640 175.800 -0.042 0.000 1.104 288 F CA 1.234 59.209 58.000 -0.041 0.000 1.232 288 F CB -0.090 38.875 39.000 -0.059 0.000 0.987 288 F HN -0.132 nan 8.300 nan 0.000 0.475 289 I N 0.694 121.182 120.570 -0.137 0.000 2.394 289 I HA -0.205 3.966 4.170 0.002 0.000 0.251 289 I C 2.160 178.157 176.117 -0.200 0.000 1.136 289 I CA 1.287 62.454 61.300 -0.222 0.000 1.425 289 I CB -1.413 36.558 38.000 -0.049 0.000 1.079 289 I HN 0.309 nan 8.210 nan 0.000 0.425 290 E N -0.077 120.049 120.200 -0.123 0.000 2.274 290 E HA -0.106 4.245 4.350 0.002 0.000 0.194 290 E C 2.135 178.664 176.600 -0.117 0.000 0.996 290 E CA 0.767 57.110 56.400 -0.094 0.000 0.840 290 E CB 0.010 29.679 29.700 -0.051 0.000 0.772 290 E HN 0.445 nan 8.360 nan 0.000 0.491 291 M N -0.492 119.007 119.600 -0.169 0.000 2.510 291 M HA -0.009 4.472 4.480 0.002 0.000 0.256 291 M C 1.594 177.764 176.300 -0.217 0.000 1.132 291 M CA 1.058 56.261 55.300 -0.162 0.000 1.105 291 M CB 0.560 33.081 32.600 -0.131 0.000 1.375 291 M HN 0.107 nan 8.290 nan 0.000 0.477 292 T N -4.227 110.130 114.554 -0.327 0.000 3.041 292 T HA 0.461 4.812 4.350 0.002 0.000 0.276 292 T C 1.058 175.607 174.700 -0.251 0.000 0.948 292 T CA 0.225 62.116 62.100 -0.348 0.000 0.885 292 T CB 0.330 68.806 68.868 -0.653 0.000 1.175 292 T HN 0.437 nan 8.240 nan 0.000 0.529 293 G N 2.443 111.117 108.800 -0.210 0.000 2.574 293 G HA2 -0.339 3.622 3.960 0.002 0.000 0.282 293 G HA3 -0.339 3.622 3.960 0.002 0.000 0.282 293 G C 0.517 175.343 174.900 -0.124 0.000 1.257 293 G CA 0.533 45.551 45.100 -0.137 0.000 0.956 293 G HN 0.457 nan 8.290 nan 0.000 0.560 294 E N -0.293 119.855 120.200 -0.086 0.000 2.150 294 E HA -0.115 4.236 4.350 0.002 0.000 0.193 294 E C 2.520 179.080 176.600 -0.067 0.000 0.985 294 E CA 1.176 57.537 56.400 -0.064 0.000 0.814 294 E CB -0.065 29.607 29.700 -0.047 0.000 0.752 294 E HN 0.553 nan 8.360 nan 0.000 0.466 295 Q N 0.160 119.912 119.800 -0.080 0.000 2.167 295 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 295 Q C 2.101 178.047 176.000 -0.090 0.000 0.970 295 Q CA 1.418 57.176 55.803 -0.076 0.000 0.855 295 Q CB -0.040 28.654 28.738 -0.074 0.000 0.911 295 Q HN 0.297 nan 8.270 nan 0.000 0.438 296 G N 0.091 108.807 108.800 -0.140 0.000 2.408 296 G HA2 -0.269 3.692 3.960 0.002 0.000 0.215 296 G HA3 -0.269 3.692 3.960 0.002 0.000 0.215 296 G C 1.295 176.170 174.900 -0.042 0.000 1.156 296 G CA 0.684 45.668 45.100 -0.193 0.000 0.793 296 G HN 0.299 nan 8.290 nan 0.000 0.535 297 Q N 0.666 120.433 119.800 -0.055 0.000 2.167 297 Q HA -0.033 4.308 4.340 0.002 0.000 0.202 297 Q C 2.211 178.221 176.000 0.016 0.000 0.970 297 Q CA 1.847 57.650 55.803 0.001 0.000 0.855 297 Q CB -0.315 28.412 28.738 -0.018 0.000 0.911 297 Q HN 0.651 nan 8.270 nan 0.000 0.438 298 E N -0.842 119.353 120.200 -0.008 0.000 2.072 298 E HA -0.160 4.191 4.350 0.002 0.000 0.190 298 E C 1.790 178.390 176.600 0.000 0.000 0.982 298 E CA 0.926 57.321 56.400 -0.009 0.000 0.803 298 E CB -0.097 29.587 29.700 -0.027 0.000 0.755 298 E HN 0.408 nan 8.360 nan 0.000 0.453 299 L N 0.882 122.100 121.223 -0.009 0.000 2.056 299 L HA -0.113 4.228 4.340 0.002 0.000 0.207 299 L C 2.297 179.202 176.870 0.059 0.000 1.078 299 L CA 1.179 56.006 54.840 -0.022 0.000 0.749 299 L CB -0.480 41.518 42.059 -0.101 0.000 0.901 299 L HN 0.243 nan 8.230 nan 0.000 0.433 300 L N -0.507 120.763 121.223 0.078 0.000 2.093 300 L HA -0.159 4.183 4.340 0.002 0.000 0.208 300 L C 1.971 178.900 176.870 0.099 0.000 1.085 300 L CA 1.736 56.614 54.840 0.064 0.000 0.755 300 L CB -0.956 41.164 42.059 0.103 0.000 0.904 300 L HN 0.302 nan 8.230 nan 0.000 0.435 301 D N -0.898 119.547 120.400 0.075 0.000 2.117 301 D HA -0.222 4.419 4.640 0.002 0.000 0.197 301 D C 2.083 178.428 176.300 0.075 0.000 0.987 301 D CA 1.251 55.288 54.000 0.062 0.000 0.829 301 D CB -0.023 40.798 40.800 0.036 0.000 0.961 301 D HN 0.392 nan 8.370 nan 0.000 0.460 302 Q N -0.436 119.411 119.800 0.077 0.000 2.123 302 Q HA -0.053 4.288 4.340 0.002 0.000 0.199 302 Q C 1.893 177.957 176.000 0.105 0.000 0.966 302 Q CA 0.833 56.672 55.803 0.060 0.000 0.845 302 Q CB -0.531 28.221 28.738 0.024 0.000 0.907 302 Q HN 0.232 nan 8.270 nan 0.000 0.439 303 F N 0.872 120.826 119.950 0.008 0.000 2.069 303 F HA -0.190 4.338 4.527 0.002 0.000 0.298 303 F C 1.871 177.714 175.800 0.072 0.000 1.113 303 F CA 1.749 59.789 58.000 0.066 0.000 1.214 303 F CB 0.020 39.005 39.000 -0.025 0.000 0.978 303 F HN 0.035 nan 8.300 nan 0.000 0.474 304 K N -0.238 120.313 120.400 0.252 0.000 2.097 304 K HA -0.137 4.184 4.320 0.002 0.000 0.206 304 K C 2.216 178.866 176.600 0.083 0.000 1.049 304 K CA 1.108 57.479 56.287 0.140 0.000 0.933 304 K CB -0.514 32.045 32.500 0.100 0.000 0.717 304 K HN 0.323 nan 8.250 nan 0.000 0.442 305 A N 1.968 124.832 122.820 0.072 0.000 1.930 305 A HA -0.182 4.139 4.320 0.002 0.000 0.217 305 A C 1.650 179.255 177.584 0.035 0.000 1.175 305 A CA 1.680 53.742 52.037 0.042 0.000 0.627 305 A CB -0.279 18.737 19.000 0.028 0.000 0.815 305 A HN 0.165 nan 8.150 nan 0.000 0.443 306 D N 0.019 120.443 120.400 0.040 0.000 2.144 306 D HA -0.084 4.557 4.640 0.002 0.000 0.200 306 D C 1.965 178.331 176.300 0.111 0.000 0.978 306 D CA 0.903 54.922 54.000 0.032 0.000 0.833 306 D CB -0.258 40.519 40.800 -0.040 0.000 0.961 306 D HN 0.441 nan 8.370 nan 0.000 0.470 307 L N 0.667 121.951 121.223 0.102 0.000 2.027 307 L HA -0.146 4.195 4.340 0.002 0.000 0.206 307 L C 2.507 179.399 176.870 0.035 0.000 1.074 307 L CA 1.057 55.917 54.840 0.033 0.000 0.745 307 L CB -0.287 41.738 42.059 -0.056 0.000 0.898 307 L HN -0.032 nan 8.230 nan 0.000 0.433 308 K N 0.403 120.825 120.400 0.036 0.000 2.103 308 K HA -0.209 4.113 4.320 0.002 0.000 0.207 308 K C 1.993 178.610 176.600 0.029 0.000 1.048 308 K CA 1.457 57.762 56.287 0.030 0.000 0.930 308 K CB -0.079 32.439 32.500 0.029 0.000 0.716 308 K HN 0.292 nan 8.250 nan 0.000 0.444 309 A N 0.521 123.359 122.820 0.030 0.000 2.066 309 A HA -0.042 4.280 4.320 0.002 0.000 0.218 309 A C 1.904 179.504 177.584 0.025 0.000 1.157 309 A CA 1.311 53.360 52.037 0.021 0.000 0.670 309 A CB -0.220 18.785 19.000 0.008 0.000 0.804 309 A HN 0.295 nan 8.150 nan 0.000 0.453 310 V N -3.719 116.220 119.914 0.041 0.000 3.621 310 V HA 0.269 4.390 4.120 0.002 0.000 0.285 310 V C 0.395 176.513 176.094 0.039 0.000 1.346 310 V CA 0.050 62.377 62.300 0.046 0.000 1.104 310 V CB -0.654 31.216 31.823 0.079 0.000 0.913 310 V HN 0.494 nan 8.190 nan 0.000 0.432 311 Q N 0.000 119.820 119.800 0.033 0.000 2.315 311 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 311 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 311 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481