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 2vpn_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 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 0.000 176.222 176.300 -0.131 0.000 2.045 1 D CA 0.000 54.054 54.000 0.090 0.000 0.868 1 D CB 0.000 40.874 40.800 0.123 0.000 0.688 2 N N 0.337 119.019 118.700 -0.031 0.000 2.408 2 N HA 0.496 5.237 4.740 0.001 0.000 0.280 2 N C -1.422 174.206 175.510 0.197 0.000 1.002 2 N CA -0.500 52.548 53.050 -0.003 0.000 0.907 2 N CB 0.937 39.464 38.487 0.066 0.000 1.161 2 N HN 0.179 nan 8.380 nan 0.000 0.488 3 W N 3.314 124.735 121.300 0.202 0.000 2.475 3 W HA 0.495 5.156 4.660 0.001 0.000 0.317 3 W C 0.207 176.897 176.519 0.286 0.000 1.046 3 W CA -0.821 56.657 57.345 0.222 0.000 1.215 3 W CB 0.594 30.337 29.460 0.473 0.000 1.335 3 W HN 0.293 nan 8.180 nan 0.000 0.471 4 R N 2.293 123.050 120.500 0.429 0.000 2.357 4 R HA 0.407 4.747 4.340 0.001 0.000 0.296 4 R C -1.234 175.376 176.300 0.516 0.000 1.052 4 R CA -0.649 55.722 56.100 0.452 0.000 0.988 4 R CB 1.587 32.105 30.300 0.363 0.000 1.025 4 R HN 0.555 nan 8.270 nan 0.000 0.469 5 Y N 0.979 121.535 120.300 0.426 0.000 2.354 5 Y HA 0.526 5.077 4.550 0.001 0.000 0.330 5 Y C -1.391 174.711 175.900 0.337 0.000 1.011 5 Y CA -0.806 57.523 58.100 0.382 0.000 1.099 5 Y CB 1.681 40.356 38.460 0.358 0.000 1.179 5 Y HN 0.722 nan 8.280 nan 0.000 0.442 6 A N 4.893 127.980 122.820 0.446 0.000 2.350 6 A HA 0.746 5.067 4.320 0.001 0.000 0.324 6 A C -1.537 176.238 177.584 0.317 0.000 1.118 6 A CA -0.472 51.755 52.037 0.317 0.000 0.783 6 A CB 0.694 19.748 19.000 0.091 0.000 1.236 6 A HN 0.974 nan 8.150 nan 0.000 0.457 7 H N -1.345 117.906 119.070 0.302 0.000 2.949 7 H HA 0.675 5.232 4.556 0.002 0.000 0.310 7 H C -0.355 175.084 175.328 0.185 0.000 1.405 7 H CA -0.551 55.639 56.048 0.236 0.000 1.253 7 H CB 0.876 30.828 29.762 0.317 0.000 1.932 7 H HN 0.425 nan 8.280 nan 0.000 0.602 8 E N -0.614 119.841 120.200 0.424 0.000 2.481 8 E HA 0.159 4.510 4.350 0.001 0.000 0.198 8 E C -0.354 176.391 176.600 0.241 0.000 1.027 8 E CA 0.038 56.614 56.400 0.295 0.000 0.900 8 E CB 0.590 30.362 29.700 0.119 0.000 0.993 8 E HN 0.524 nan 8.360 nan 0.000 0.482 9 E N -0.720 119.763 120.200 0.472 0.000 2.428 9 E HA 0.387 4.738 4.350 0.001 0.000 0.259 9 E C -0.988 175.805 176.600 0.322 0.000 0.930 9 E CA -0.800 55.833 56.400 0.388 0.000 0.823 9 E CB 1.195 31.133 29.700 0.396 0.000 1.403 9 E HN -0.069 nan 8.360 nan 0.000 0.415 10 Y N 0.483 121.074 120.300 0.485 0.000 2.618 10 Y HA 0.169 4.720 4.550 0.001 0.000 0.326 10 Y C 0.486 176.566 175.900 0.301 0.000 1.168 10 Y CA -0.746 57.562 58.100 0.346 0.000 1.269 10 Y CB 0.618 39.199 38.460 0.202 0.000 1.388 10 Y HN 0.442 nan 8.280 nan 0.000 0.528 11 E N 0.466 120.904 120.200 0.396 0.000 2.558 11 E HA 0.175 4.526 4.350 0.001 0.000 0.255 11 E C 0.822 177.547 176.600 0.209 0.000 0.968 11 E CA 1.279 57.831 56.400 0.252 0.000 0.939 11 E CB -0.221 29.589 29.700 0.183 0.000 0.921 11 E HN 0.850 nan 8.360 nan 0.000 0.477 12 G N 3.984 112.873 108.800 0.149 0.000 2.199 12 G HA2 -0.239 3.722 3.960 0.001 0.000 0.254 12 G HA3 -0.239 3.722 3.960 0.001 0.000 0.254 12 G C 0.016 174.982 174.900 0.109 0.000 0.982 12 G CA 0.213 45.373 45.100 0.100 0.000 0.632 12 G HN 0.649 nan 8.290 nan 0.000 0.529 13 D N -0.258 120.260 120.400 0.197 0.000 2.371 13 D HA 0.409 5.050 4.640 0.001 0.000 0.242 13 D C 1.939 178.228 176.300 -0.018 0.000 1.218 13 D CA 0.060 54.215 54.000 0.257 0.000 0.945 13 D CB 1.097 42.225 40.800 0.547 0.000 1.137 13 D HN -0.006 nan 8.370 nan 0.000 0.464 14 V N 1.097 120.867 119.914 -0.240 0.000 2.287 14 V HA -0.291 3.830 4.120 0.001 0.000 0.248 14 V C 2.341 178.395 176.094 -0.065 0.000 1.053 14 V CA 1.873 64.016 62.300 -0.262 0.000 1.027 14 V CB -0.531 31.029 31.823 -0.438 0.000 0.646 14 V HN 0.495 nan 8.190 nan 0.000 0.447 15 Q N -0.668 119.115 119.800 -0.027 0.000 2.170 15 Q HA -0.263 4.078 4.340 0.001 0.000 0.203 15 Q C 2.039 177.856 176.000 -0.304 0.000 0.976 15 Q CA 1.848 57.608 55.803 -0.072 0.000 0.858 15 Q CB -0.239 28.415 28.738 -0.140 0.000 0.907 15 Q HN 0.680 nan 8.270 nan 0.000 0.433 16 D N -0.216 119.959 120.400 -0.375 0.000 2.149 16 D HA -0.105 4.536 4.640 0.001 0.000 0.201 16 D C 1.767 178.019 176.300 -0.080 0.000 0.972 16 D CA 0.540 54.408 54.000 -0.220 0.000 0.835 16 D CB 0.213 41.039 40.800 0.043 0.000 0.966 16 D HN -0.033 nan 8.370 nan 0.000 0.476 17 V N 0.329 120.169 119.914 -0.124 0.000 2.287 17 V HA -0.231 3.890 4.120 0.001 0.000 0.248 17 V C 2.147 178.221 176.094 -0.035 0.000 1.053 17 V CA 1.737 63.951 62.300 -0.143 0.000 1.027 17 V CB -0.702 30.857 31.823 -0.441 0.000 0.646 17 V HN 0.265 nan 8.190 nan 0.000 0.447 18 F N 1.085 120.941 119.950 -0.157 0.000 2.102 18 F HA -0.166 4.361 4.527 0.001 0.000 0.298 18 F C 2.318 178.083 175.800 -0.059 0.000 1.105 18 F CA 1.667 59.581 58.000 -0.143 0.000 1.239 18 F CB -0.444 38.399 39.000 -0.262 0.000 0.991 18 F HN 0.080 nan 8.300 nan 0.000 0.474 19 A N -0.131 122.779 122.820 0.151 0.000 1.877 19 A HA -0.218 4.103 4.320 0.001 0.000 0.216 19 A C 2.103 179.598 177.584 -0.149 0.000 1.186 19 A CA 1.698 53.660 52.037 -0.126 0.000 0.620 19 A CB -0.750 18.127 19.000 -0.205 0.000 0.822 19 A HN 0.494 nan 8.150 nan 0.000 0.443 20 Q N -0.564 119.180 119.800 -0.093 0.000 2.119 20 Q HA -0.032 4.309 4.340 0.001 0.000 0.201 20 Q C 2.377 178.299 176.000 -0.130 0.000 0.972 20 Q CA 1.496 57.244 55.803 -0.093 0.000 0.847 20 Q CB -0.774 27.923 28.738 -0.068 0.000 0.903 20 Q HN 0.661 nan 8.270 nan 0.000 0.433 21 A N 0.242 122.952 122.820 -0.182 0.000 1.930 21 A HA -0.155 4.166 4.320 0.001 0.000 0.217 21 A C 1.952 179.438 177.584 -0.164 0.000 1.175 21 A CA 1.057 52.937 52.037 -0.262 0.000 0.627 21 A CB -0.770 18.011 19.000 -0.365 0.000 0.815 21 A HN 0.340 nan 8.150 nan 0.000 0.443 22 F N 0.833 120.600 119.950 -0.305 0.000 2.075 22 F HA -0.163 4.365 4.527 0.001 0.000 0.297 22 F C 2.242 178.003 175.800 -0.066 0.000 1.113 22 F CA 2.313 60.196 58.000 -0.196 0.000 1.218 22 F CB -0.208 38.700 39.000 -0.154 0.000 0.984 22 F HN 0.222 nan 8.300 nan 0.000 0.472 23 K N 0.103 120.511 120.400 0.014 0.000 2.020 23 K HA -0.185 4.136 4.320 0.001 0.000 0.212 23 K C 2.341 178.882 176.600 -0.098 0.000 1.050 23 K CA 1.860 58.123 56.287 -0.040 0.000 0.929 23 K CB -1.085 31.394 32.500 -0.034 0.000 0.714 23 K HN 0.419 nan 8.250 nan 0.000 0.443 24 G N -0.140 108.599 108.800 -0.101 0.000 2.440 24 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 24 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 24 G C 1.421 176.256 174.900 -0.109 0.000 1.154 24 G CA 1.101 46.136 45.100 -0.109 0.000 0.767 24 G HN 0.498 nan 8.290 nan 0.000 0.552 25 Y N 0.835 121.006 120.300 -0.215 0.000 2.163 25 Y HA -0.089 4.462 4.550 0.002 0.000 0.288 25 Y C 2.927 178.713 175.900 -0.191 0.000 1.136 25 Y CA 1.525 59.505 58.100 -0.199 0.000 1.147 25 Y CB -0.171 38.157 38.460 -0.220 0.000 0.987 25 Y HN 0.043 nan 8.280 nan 0.000 0.509 26 V N 0.598 120.465 119.914 -0.078 0.000 2.287 26 V HA -0.318 3.803 4.120 0.001 0.000 0.248 26 V C 2.019 178.037 176.094 -0.127 0.000 1.053 26 V CA 2.442 64.695 62.300 -0.079 0.000 1.027 26 V CB -0.570 31.193 31.823 -0.100 0.000 0.646 26 V HN 0.447 nan 8.190 nan 0.000 0.447 27 E N -0.386 119.731 120.200 -0.139 0.000 2.152 27 E HA -0.181 4.170 4.350 0.001 0.000 0.192 27 E C 1.741 178.242 176.600 -0.165 0.000 0.983 27 E CA 1.114 57.432 56.400 -0.138 0.000 0.818 27 E CB -0.140 29.494 29.700 -0.109 0.000 0.758 27 E HN 0.577 nan 8.360 nan 0.000 0.467 28 D N 0.336 120.611 120.400 -0.208 0.000 2.317 28 D HA -0.019 4.622 4.640 0.001 0.000 0.211 28 D C 0.854 176.993 176.300 -0.268 0.000 0.966 28 D CA 0.643 54.506 54.000 -0.229 0.000 0.876 28 D CB 0.071 40.715 40.800 -0.261 0.000 0.927 28 D HN 0.081 nan 8.370 nan 0.000 0.519 29 N N -0.304 118.209 118.700 -0.312 0.000 2.241 29 N HA 0.058 4.799 4.740 0.001 0.000 0.238 29 N C -0.265 175.143 175.510 -0.170 0.000 1.244 29 N CA 0.079 52.958 53.050 -0.284 0.000 0.880 29 N CB 1.426 39.635 38.487 -0.464 0.000 1.179 29 N HN 0.061 nan 8.380 nan 0.000 0.513 30 S N -1.069 114.529 115.700 -0.169 0.000 2.703 30 S HA 0.309 4.780 4.470 0.001 0.000 0.273 30 S C -0.948 173.507 174.600 -0.242 0.000 1.178 30 S CA -0.592 57.493 58.200 -0.192 0.000 0.838 30 S CB 1.491 64.600 63.200 -0.151 0.000 1.178 30 S HN -0.216 nan 8.310 nan 0.000 0.494 31 D N 0.427 120.607 120.400 -0.366 0.000 2.349 31 D HA 0.223 4.863 4.640 0.001 0.000 0.214 31 D C -0.085 176.011 176.300 -0.340 0.000 1.063 31 D CA 0.289 54.100 54.000 -0.315 0.000 0.847 31 D CB -0.197 40.436 40.800 -0.278 0.000 0.933 31 D HN 0.468 nan 8.370 nan 0.000 0.513 32 H N 0.508 119.426 119.070 -0.252 0.000 2.607 32 H HA 0.272 4.829 4.556 0.001 0.000 0.367 32 H C 0.915 176.045 175.328 -0.331 0.000 1.181 32 H CA 0.323 56.120 56.048 -0.420 0.000 1.402 32 H CB 0.786 30.045 29.762 -0.838 0.000 1.474 32 H HN -0.060 nan 8.280 nan 0.000 0.596 33 T N -1.508 112.941 114.554 -0.175 0.000 2.912 33 T HA 0.552 4.903 4.350 0.001 0.000 0.288 33 T C -0.287 174.388 174.700 -0.040 0.000 1.030 33 T CA -0.946 61.096 62.100 -0.097 0.000 1.020 33 T CB 1.330 70.166 68.868 -0.053 0.000 1.056 33 T HN 0.219 nan 8.240 nan 0.000 0.480 34 V N 2.601 122.550 119.914 0.058 0.000 2.378 34 V HA 0.417 4.537 4.120 0.001 0.000 0.288 34 V C -0.039 176.134 176.094 0.132 0.000 1.016 34 V CA -0.768 61.663 62.300 0.218 0.000 0.840 34 V CB 1.274 33.274 31.823 0.294 0.000 0.994 34 V HN 1.012 nan 8.190 nan 0.000 0.431 35 Q N 4.066 123.964 119.800 0.163 0.000 2.349 35 Q HA 0.493 4.834 4.340 0.001 0.000 0.254 35 Q C -1.175 174.826 176.000 0.001 0.000 0.980 35 Q CA -0.344 55.469 55.803 0.017 0.000 0.924 35 Q CB 1.502 30.239 28.738 -0.002 0.000 1.209 35 Q HN 0.631 nan 8.270 nan 0.000 0.445 36 V N 5.540 125.399 119.914 -0.091 0.000 2.407 36 V HA 0.240 4.361 4.120 0.001 0.000 0.278 36 V C -0.839 175.148 176.094 -0.179 0.000 1.037 36 V CA -0.460 61.819 62.300 -0.035 0.000 0.900 36 V CB 0.494 32.281 31.823 -0.060 0.000 0.983 36 V HN 0.650 nan 8.190 nan 0.000 0.459 37 Y N 4.372 124.688 120.300 0.028 0.000 2.331 37 Y HA 0.575 5.125 4.550 0.001 0.000 0.338 37 Y C 0.778 176.529 175.900 -0.248 0.000 0.976 37 Y CA -0.580 57.485 58.100 -0.058 0.000 1.137 37 Y CB 1.102 39.544 38.460 -0.029 0.000 1.172 37 Y HN 0.543 nan 8.280 nan 0.000 0.478 38 R N 1.415 121.842 120.500 -0.121 0.000 2.580 38 R HA 0.252 4.593 4.340 0.001 0.000 0.267 38 R C -0.595 175.638 176.300 -0.112 0.000 1.125 38 R CA -0.910 55.030 56.100 -0.267 0.000 1.188 38 R CB 0.535 30.831 30.300 -0.007 0.000 1.155 38 R HN 0.604 nan 8.270 nan 0.000 0.586 39 F N 0.803 120.599 119.950 -0.257 0.000 2.623 39 F HA 0.097 4.625 4.527 0.002 0.000 0.383 39 F C 1.331 177.065 175.800 -0.111 0.000 1.077 39 F CA 1.973 59.834 58.000 -0.232 0.000 1.268 39 F CB 0.290 39.005 39.000 -0.474 0.000 1.053 39 F HN 0.763 nan 8.300 nan 0.000 0.571 40 G N 3.949 112.240 108.800 -0.849 0.000 2.225 40 G HA2 -0.339 3.622 3.960 0.001 0.000 0.254 40 G HA3 -0.339 3.622 3.960 0.001 0.000 0.254 40 G C 0.989 175.760 174.900 -0.216 0.000 0.988 40 G CA 0.437 45.199 45.100 -0.563 0.000 0.625 40 G HN 0.666 nan 8.290 nan 0.000 0.527 41 E N -0.117 120.017 120.200 -0.111 0.000 2.427 41 E HA 0.251 4.602 4.350 0.001 0.000 0.196 41 E C 1.451 178.070 176.600 0.031 0.000 1.028 41 E CA 0.082 56.503 56.400 0.035 0.000 0.864 41 E CB 0.224 30.013 29.700 0.150 0.000 0.813 41 E HN 0.571 nan 8.360 nan 0.000 0.514 48 I N -1.233 119.284 120.570 -0.087 0.000 2.493 48 I HA 0.039 4.210 4.170 0.001 0.000 0.254 48 I C 2.294 178.375 176.117 -0.059 0.000 1.160 48 I CA 1.184 62.435 61.300 -0.083 0.000 1.445 48 I CB -0.349 37.609 38.000 -0.070 0.000 1.086 48 I HN -0.018 nan 8.210 nan 0.000 0.433 49 M N 1.829 121.402 119.600 -0.045 0.000 2.132 49 M HA -0.147 4.334 4.480 0.001 0.000 0.263 49 M C 2.200 178.481 176.300 -0.032 0.000 1.065 49 M CA 1.817 57.100 55.300 -0.029 0.000 1.122 49 M CB -0.785 31.805 32.600 -0.017 0.000 1.365 49 M HN 0.390 nan 8.290 nan 0.000 0.411 50 E N -0.423 119.756 120.200 -0.035 0.000 2.058 50 E HA -0.277 4.074 4.350 0.001 0.000 0.194 50 E C 1.934 178.510 176.600 -0.040 0.000 0.997 50 E CA 1.751 58.132 56.400 -0.032 0.000 0.801 50 E CB -0.160 29.520 29.700 -0.033 0.000 0.746 50 E HN 0.708 nan 8.360 nan 0.000 0.450 51 Q N -0.702 119.063 119.800 -0.058 0.000 2.291 51 Q HA -0.078 4.263 4.340 0.001 0.000 0.205 51 Q C 1.960 177.917 176.000 -0.072 0.000 0.970 51 Q CA 1.505 57.266 55.803 -0.071 0.000 0.876 51 Q CB 0.241 28.919 28.738 -0.100 0.000 0.935 51 Q HN 0.277 nan 8.270 nan 0.000 0.455 52 T N 0.555 115.070 114.554 -0.066 0.000 2.894 52 T HA -0.083 4.267 4.350 0.001 0.000 0.258 52 T C 1.668 176.339 174.700 -0.049 0.000 1.043 52 T CA 0.682 62.738 62.100 -0.073 0.000 1.141 52 T CB -0.033 68.795 68.868 -0.066 0.000 0.873 52 T HN 0.249 nan 8.240 nan 0.000 0.449 53 Q N 1.528 121.312 119.800 -0.026 0.000 2.170 53 Q HA -0.104 4.237 4.340 0.001 0.000 0.203 53 Q C 1.766 177.762 176.000 -0.007 0.000 0.976 53 Q CA 1.291 57.092 55.803 -0.005 0.000 0.858 53 Q CB -0.171 28.572 28.738 0.009 0.000 0.907 53 Q HN 0.588 nan 8.270 nan 0.000 0.433 54 N N -1.338 117.351 118.700 -0.019 0.000 2.270 54 N HA 0.069 4.810 4.740 0.001 0.000 0.198 54 N C 0.761 176.258 175.510 -0.021 0.000 1.117 54 N CA 0.840 53.881 53.050 -0.015 0.000 0.845 54 N CB 0.814 39.291 38.487 -0.017 0.000 0.980 54 N HN 0.194 nan 8.380 nan 0.000 0.486 55 G N 0.313 109.091 108.800 -0.036 0.000 2.175 55 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 55 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 55 G C 0.765 175.628 174.900 -0.062 0.000 0.982 55 G CA 0.359 45.432 45.100 -0.045 0.000 0.641 55 G HN 0.362 nan 8.290 nan 0.000 0.527 56 I N 0.092 120.626 120.570 -0.061 0.000 2.202 56 I HA 0.063 4.234 4.170 0.001 0.000 0.242 56 I C 1.540 177.607 176.117 -0.083 0.000 1.091 56 I CA 1.108 62.371 61.300 -0.062 0.000 1.368 56 I CB -0.144 37.816 38.000 -0.067 0.000 1.058 56 I HN 0.147 nan 8.210 nan 0.000 0.410 57 L N 0.104 121.261 121.223 -0.109 0.000 2.334 57 L HA 0.185 4.526 4.340 0.001 0.000 0.275 57 L C 0.745 177.467 176.870 -0.247 0.000 1.036 57 L CA -0.390 54.379 54.840 -0.119 0.000 0.807 57 L CB 1.472 43.476 42.059 -0.091 0.000 1.231 57 L HN -0.041 nan 8.230 nan 0.000 0.438 58 Q N 1.341 120.918 119.800 -0.372 0.000 2.226 58 Q HA 0.258 4.599 4.340 0.001 0.000 0.199 58 Q C -0.870 174.578 176.000 -0.920 0.000 0.945 58 Q CA 1.127 56.359 55.803 -0.952 0.000 0.861 58 Q CB 0.314 28.176 28.738 -1.460 0.000 0.953 58 Q HN 0.390 nan 8.270 nan 0.000 0.490 59 F N -1.182 118.635 119.950 -0.221 0.000 2.563 59 F HA 0.662 5.190 4.527 0.001 0.000 0.316 59 F C -0.616 174.966 175.800 -0.364 0.000 1.076 59 F CA -1.329 56.487 58.000 -0.305 0.000 0.921 59 F CB 1.924 40.653 39.000 -0.451 0.000 1.209 59 F HN -0.326 nan 8.300 nan 0.000 0.462 60 V N 2.729 122.530 119.914 -0.189 0.000 2.888 60 V HA 0.480 4.601 4.120 0.001 0.000 0.309 60 V C -1.587 174.408 176.094 -0.164 0.000 1.114 60 V CA -0.561 61.646 62.300 -0.155 0.000 0.940 60 V CB 2.144 33.934 31.823 -0.056 0.000 1.021 60 V HN 0.814 nan 8.190 nan 0.000 0.426 61 N N 5.236 123.899 118.700 -0.063 0.000 2.511 61 N HA 0.413 5.154 4.740 0.001 0.000 0.249 61 N C -0.993 174.546 175.510 0.048 0.000 0.971 61 N CA -0.181 52.870 53.050 0.001 0.000 0.938 61 N CB 1.753 40.320 38.487 0.133 0.000 1.131 61 N HN 0.859 nan 8.380 nan 0.000 0.505 62 Q N 1.852 121.664 119.800 0.021 0.000 2.356 62 Q HA 0.402 4.742 4.340 0.001 0.000 0.270 62 Q C -0.976 175.052 176.000 0.047 0.000 1.058 62 Q CA -0.672 55.172 55.803 0.069 0.000 0.802 62 Q CB 1.418 30.204 28.738 0.081 0.000 1.303 62 Q HN 0.459 nan 8.270 nan 0.000 0.444 63 S N 4.100 119.865 115.700 0.109 0.000 2.584 63 S HA 0.189 4.660 4.470 0.001 0.000 0.273 63 S C -1.965 172.641 174.600 0.009 0.000 1.311 63 S CA -1.109 57.078 58.200 -0.022 0.000 1.034 63 S CB 1.093 64.271 63.200 -0.037 0.000 0.939 63 S HN 0.603 nan 8.310 nan 0.000 0.513 64 P HA -0.112 nan 4.420 nan 0.000 0.218 64 P C 1.580 178.989 177.300 0.181 0.000 1.146 64 P CA 1.034 64.182 63.100 0.080 0.000 0.820 64 P CB -0.158 31.562 31.700 0.034 0.000 0.778 65 G N -1.870 106.958 108.800 0.048 0.000 2.475 65 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 65 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 65 G C 0.955 175.510 174.900 -0.575 0.000 1.125 65 G CA 0.710 45.574 45.100 -0.394 0.000 0.755 65 G HN 0.229 nan 8.290 nan 0.000 0.565 66 F N 0.137 120.076 119.950 -0.018 0.000 2.453 66 F HA 0.176 4.704 4.527 0.002 0.000 0.284 66 F C 2.848 178.640 175.800 -0.014 0.000 1.065 66 F CA 1.113 59.106 58.000 -0.011 0.000 1.411 66 F CB -0.545 38.465 39.000 0.016 0.000 1.131 66 F HN -0.056 nan 8.300 nan 0.000 0.582 67 T N -0.431 114.214 114.554 0.152 0.000 2.962 67 T HA -0.072 4.279 4.350 0.001 0.000 0.270 67 T C 2.332 177.032 174.700 -0.000 0.000 1.088 67 T CA 1.197 63.323 62.100 0.044 0.000 1.127 67 T CB -0.841 68.041 68.868 0.024 0.000 0.883 67 T HN 0.410 nan 8.240 nan 0.000 0.493 68 G N 0.827 109.663 108.800 0.060 0.000 2.479 68 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 68 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 68 G C 1.741 176.658 174.900 0.030 0.000 1.115 68 G CA 1.100 46.250 45.100 0.083 0.000 0.757 68 G HN 0.529 nan 8.290 nan 0.000 0.560 69 S N -0.316 115.387 115.700 0.005 0.000 2.371 69 S HA -0.041 4.430 4.470 0.001 0.000 0.224 69 S C 2.221 176.803 174.600 -0.030 0.000 1.029 69 S CA 1.279 59.477 58.200 -0.004 0.000 0.978 69 S CB -0.172 63.035 63.200 0.012 0.000 0.833 69 S HN 0.269 nan 8.310 nan 0.000 0.466 70 L N 0.811 121.988 121.223 -0.076 0.000 2.162 70 L HA 0.473 4.814 4.340 0.001 0.000 0.205 70 L C 0.135 176.822 176.870 -0.305 0.000 1.086 70 L CA 1.315 56.060 54.840 -0.159 0.000 0.778 70 L CB -0.006 41.934 42.059 -0.198 0.000 0.928 70 L HN 0.313 nan 8.230 nan 0.000 0.446 71 I N 0.618 121.010 120.570 -0.298 0.000 2.555 71 I HA 0.228 4.399 4.170 0.001 0.000 0.275 71 I C -1.728 174.373 176.117 -0.028 0.000 1.082 71 I CA -1.536 59.588 61.300 -0.293 0.000 1.167 71 I CB 1.086 38.795 38.000 -0.484 0.000 1.312 71 I HN -0.050 nan 8.210 nan 0.000 0.493 72 P HA -0.194 nan 4.420 nan 0.000 0.217 72 P C 1.693 179.107 177.300 0.190 0.000 1.148 72 P CA 1.335 64.478 63.100 0.072 0.000 0.828 72 P CB 0.166 31.868 31.700 0.004 0.000 0.783 73 S N -0.392 115.434 115.700 0.209 0.000 2.419 73 S HA -0.124 4.346 4.470 0.001 0.000 0.233 73 S C 2.043 176.990 174.600 0.579 0.000 1.016 73 S CA 1.098 59.517 58.200 0.365 0.000 0.974 73 S CB -1.434 61.903 63.200 0.227 0.000 0.786 73 S HN 0.141 nan 8.310 nan 0.000 0.492 74 A N 1.323 124.451 122.820 0.514 0.000 2.172 74 A HA -0.027 4.293 4.320 0.001 0.000 0.216 74 A C 2.155 179.978 177.584 0.398 0.000 1.154 74 A CA 0.998 53.318 52.037 0.470 0.000 0.701 74 A CB -0.657 18.506 19.000 0.272 0.000 0.789 74 A HN 0.677 nan 8.150 nan 0.000 0.465 75 Q N -0.877 119.155 119.800 0.387 0.000 2.436 75 Q HA 0.029 4.370 4.340 0.001 0.000 0.209 75 Q C 1.717 177.742 176.000 0.041 0.000 0.965 75 Q CA 0.578 56.612 55.803 0.385 0.000 0.910 75 Q CB -0.317 28.663 28.738 0.403 0.000 0.980 75 Q HN 0.808 nan 8.270 nan 0.000 0.491 76 I N 0.049 120.424 120.570 -0.325 0.000 2.315 76 I HA -0.288 3.882 4.170 0.001 0.000 0.251 76 I C 0.992 176.564 176.117 -0.908 0.000 1.125 76 I CA 1.085 61.747 61.300 -1.063 0.000 1.392 76 I CB 0.085 37.399 38.000 -1.142 0.000 1.065 76 I HN 0.153 nan 8.210 nan 0.000 0.424 77 F N -0.223 119.371 119.950 -0.593 0.000 2.546 77 F HA -0.111 4.417 4.527 0.001 0.000 0.298 77 F C 1.342 176.608 175.800 -0.889 0.000 1.120 77 F CA 0.870 58.435 58.000 -0.725 0.000 1.456 77 F CB -0.375 38.129 39.000 -0.827 0.000 1.088 77 F HN 0.036 nan 8.300 nan 0.000 0.572 78 F N -0.448 119.467 119.950 -0.057 0.000 2.664 78 F HA 0.272 4.800 4.527 0.002 0.000 0.303 78 F C 0.738 176.469 175.800 -0.115 0.000 1.092 78 F CA -0.867 57.100 58.000 -0.056 0.000 1.305 78 F CB -0.682 38.292 39.000 -0.043 0.000 1.054 78 F HN -0.260 nan 8.300 nan 0.000 0.565 79 I N 4.740 125.235 120.570 -0.125 0.000 2.494 79 I HA 0.094 4.264 4.170 0.001 0.000 0.289 79 I C -1.935 174.161 176.117 -0.035 0.000 1.106 79 I CA -1.770 59.460 61.300 -0.117 0.000 1.369 79 I CB 0.220 38.074 38.000 -0.244 0.000 1.410 79 I HN -0.177 nan 8.210 nan 0.000 0.523 80 P HA 0.017 nan 4.420 nan 0.000 0.271 80 P C -0.565 176.841 177.300 0.176 0.000 1.218 80 P CA 0.163 63.320 63.100 0.095 0.000 0.780 80 P CB 0.365 32.213 31.700 0.245 0.000 0.901 81 Y N -1.816 118.597 120.300 0.188 0.000 4.907 81 Y HA -0.229 4.321 4.550 0.002 0.000 0.246 81 Y C 1.490 177.440 175.900 0.083 0.000 0.968 81 Y CA 0.458 58.644 58.100 0.143 0.000 1.961 81 Y CB -2.564 35.987 38.460 0.152 0.000 1.487 81 Y HN 0.199 nan 8.280 nan 0.000 0.575 82 L N -0.517 120.770 121.223 0.108 0.000 2.023 82 L HA 0.038 4.378 4.340 0.001 0.000 0.205 82 L C 1.427 178.322 176.870 0.042 0.000 1.073 82 L CA 1.728 56.599 54.840 0.052 0.000 0.745 82 L CB -0.309 41.717 42.059 -0.054 0.000 0.900 82 L HN 0.109 nan 8.230 nan 0.000 0.435 83 M N 1.476 121.096 119.600 0.034 0.000 2.243 83 M HA 0.234 4.715 4.480 0.001 0.000 0.341 83 M C -1.957 174.354 176.300 0.018 0.000 1.130 83 M CA -1.739 53.541 55.300 -0.033 0.000 1.162 83 M CB -0.179 32.452 32.600 0.052 0.000 1.497 83 M HN 0.021 nan 8.290 nan 0.000 0.456 84 P HA 0.176 nan 4.420 nan 0.000 0.272 84 P C 0.134 177.552 177.300 0.195 0.000 1.240 84 P CA -0.044 63.075 63.100 0.032 0.000 0.791 84 P CB 0.288 31.962 31.700 -0.044 0.000 0.978 85 T N -2.257 112.450 114.554 0.254 0.000 3.051 85 T HA 0.017 4.368 4.350 0.001 0.000 0.255 85 T C 0.562 175.541 174.700 0.465 0.000 1.085 85 T CA 0.424 62.765 62.100 0.401 0.000 1.109 85 T CB -0.318 68.703 68.868 0.254 0.000 0.921 85 T HN 0.582 nan 8.240 nan 0.000 0.488 86 D N 1.243 121.813 120.400 0.285 0.000 2.210 86 D HA 0.197 4.838 4.640 0.001 0.000 0.249 86 D C 1.187 177.614 176.300 0.211 0.000 1.062 86 D CA -0.576 53.577 54.000 0.255 0.000 0.891 86 D CB 1.593 42.479 40.800 0.144 0.000 1.186 86 D HN -0.111 nan 8.370 nan 0.000 0.432 87 M N 1.843 121.606 119.600 0.271 0.000 2.073 87 M HA -0.215 4.266 4.480 0.001 0.000 0.258 87 M C 0.981 177.292 176.300 0.019 0.000 1.070 87 M CA 1.865 57.257 55.300 0.154 0.000 1.103 87 M CB -0.553 32.185 32.600 0.231 0.000 1.321 87 M HN 0.372 nan 8.290 nan 0.000 0.405 88 D N -0.698 119.733 120.400 0.053 0.000 2.123 88 D HA -0.139 4.502 4.640 0.001 0.000 0.196 88 D C 1.921 178.238 176.300 0.028 0.000 0.992 88 D CA 2.072 56.095 54.000 0.037 0.000 0.833 88 D CB -0.482 40.344 40.800 0.044 0.000 0.954 88 D HN 0.459 nan 8.370 nan 0.000 0.455 89 T N 0.272 114.838 114.554 0.021 0.000 2.812 89 T HA -0.061 4.290 4.350 0.001 0.000 0.264 89 T C 2.266 176.970 174.700 0.006 0.000 1.042 89 T CA 0.557 62.667 62.100 0.017 0.000 1.140 89 T CB -0.249 68.626 68.868 0.012 0.000 0.870 89 T HN -0.031 nan 8.240 nan 0.000 0.445 90 V N 1.735 121.590 119.914 -0.098 0.000 2.343 90 V HA -0.128 3.993 4.120 0.001 0.000 0.247 90 V C 2.477 178.648 176.094 0.129 0.000 1.051 90 V CA 1.462 63.680 62.300 -0.138 0.000 1.036 90 V CB -0.720 30.663 31.823 -0.733 0.000 0.654 90 V HN 0.441 nan 8.190 nan 0.000 0.451 91 L N -0.504 120.747 121.223 0.046 0.000 2.056 91 L HA -0.188 4.153 4.340 0.001 0.000 0.207 91 L C 2.573 179.551 176.870 0.180 0.000 1.078 91 L CA 1.647 56.564 54.840 0.129 0.000 0.749 91 L CB -0.634 41.462 42.059 0.062 0.000 0.901 91 L HN 0.368 nan 8.230 nan 0.000 0.433 92 E N -0.212 120.060 120.200 0.121 0.000 2.058 92 E HA -0.279 4.072 4.350 0.001 0.000 0.194 92 E C 2.000 178.655 176.600 0.093 0.000 0.997 92 E CA 1.654 58.110 56.400 0.093 0.000 0.801 92 E CB -0.217 29.523 29.700 0.067 0.000 0.746 92 E HN 0.355 nan 8.360 nan 0.000 0.450 93 F N 0.457 120.387 119.950 -0.034 0.000 2.095 93 F HA -0.236 4.292 4.527 0.001 0.000 0.298 93 F C 1.822 177.529 175.800 -0.156 0.000 1.104 93 F CA 1.511 59.426 58.000 -0.143 0.000 1.232 93 F CB -0.323 38.538 39.000 -0.233 0.000 0.987 93 F HN -0.057 nan 8.300 nan 0.000 0.475 94 F N 0.664 120.565 119.950 -0.081 0.000 2.293 94 F HA -0.167 4.361 4.527 0.001 0.000 0.300 94 F C 2.260 177.965 175.800 -0.158 0.000 1.086 94 F CA 1.476 59.401 58.000 -0.125 0.000 1.375 94 F CB -0.495 38.586 39.000 0.135 0.000 1.045 94 F HN -0.007 nan 8.300 nan 0.000 0.516 95 D N -0.348 120.087 120.400 0.059 0.000 2.162 95 D HA -0.085 4.555 4.640 0.001 0.000 0.203 95 D C 2.001 178.231 176.300 -0.116 0.000 0.967 95 D CA 1.084 55.065 54.000 -0.032 0.000 0.840 95 D CB -0.072 40.745 40.800 0.029 0.000 0.972 95 D HN 0.278 nan 8.370 nan 0.000 0.482 96 E N 0.105 120.208 120.200 -0.161 0.000 2.447 96 E HA 0.036 4.387 4.350 0.001 0.000 0.204 96 E C 0.565 177.013 176.600 -0.255 0.000 0.977 96 E CA -0.030 56.270 56.400 -0.166 0.000 0.950 96 E CB 0.277 29.914 29.700 -0.106 0.000 0.975 96 E HN -0.057 nan 8.360 nan 0.000 0.496 97 S N 1.635 117.053 115.700 -0.470 0.000 2.544 97 S HA -0.026 4.445 4.470 0.001 0.000 0.290 97 S C 1.089 175.484 174.600 -0.342 0.000 1.276 97 S CA 0.029 57.882 58.200 -0.578 0.000 1.075 97 S CB 0.780 63.206 63.200 -1.290 0.000 0.849 97 S HN 0.094 nan 8.310 nan 0.000 0.494 98 K N 4.234 124.500 120.400 -0.223 0.000 2.217 98 K HA 0.006 4.327 4.320 0.001 0.000 0.202 98 K C 2.039 178.569 176.600 -0.117 0.000 1.051 98 K CA 1.087 57.292 56.287 -0.137 0.000 0.952 98 K CB -0.401 32.044 32.500 -0.091 0.000 0.736 98 K HN 0.754 nan 8.250 nan 0.000 0.453 99 A N 1.399 124.134 122.820 -0.142 0.000 1.877 99 A HA -0.139 4.182 4.320 0.001 0.000 0.216 99 A C 1.943 179.543 177.584 0.027 0.000 1.186 99 A CA 1.245 53.239 52.037 -0.072 0.000 0.620 99 A CB -0.414 18.593 19.000 0.012 0.000 0.822 99 A HN 0.238 nan 8.150 nan 0.000 0.443 100 I N 0.495 121.022 120.570 -0.072 0.000 2.233 100 I HA -0.155 4.016 4.170 0.001 0.000 0.243 100 I C 1.685 177.822 176.117 0.033 0.000 1.093 100 I CA 1.296 62.620 61.300 0.039 0.000 1.380 100 I CB -1.455 36.370 38.000 -0.291 0.000 1.067 100 I HN 0.377 nan 8.210 nan 0.000 0.413 101 N N 0.062 118.721 118.700 -0.069 0.000 2.405 101 N HA -0.027 4.714 4.740 0.001 0.000 0.175 101 N C 1.460 176.954 175.510 -0.027 0.000 1.051 101 N CA 0.583 53.599 53.050 -0.057 0.000 0.899 101 N CB 0.685 39.111 38.487 -0.101 0.000 1.000 101 N HN 0.512 nan 8.380 nan 0.000 0.451 102 E N -0.033 120.154 120.200 -0.022 0.000 2.279 102 E HA 0.228 4.579 4.350 0.001 0.000 0.199 102 E C 1.727 178.332 176.600 0.008 0.000 0.893 102 E CA 0.051 56.444 56.400 -0.012 0.000 0.978 102 E CB 0.340 30.022 29.700 -0.030 0.000 0.964 102 E HN 0.084 nan 8.360 nan 0.000 0.486 103 M N 0.153 119.747 119.600 -0.010 0.000 2.160 103 M HA -0.009 4.472 4.480 0.001 0.000 0.264 103 M C 1.874 178.179 176.300 0.008 0.000 1.073 103 M CA 1.209 56.483 55.300 -0.043 0.000 1.142 103 M CB -0.137 32.384 32.600 -0.131 0.000 1.358 103 M HN 0.040 nan 8.290 nan 0.000 0.422 104 F N 0.627 120.622 119.950 0.075 0.000 2.134 104 F HA -0.075 4.452 4.527 0.001 0.000 0.299 104 F C -0.541 175.336 175.800 0.129 0.000 1.097 104 F CA 1.267 59.351 58.000 0.139 0.000 1.264 104 F CB -2.135 36.934 39.000 0.116 0.000 1.001 104 F HN 0.061 nan 8.300 nan 0.000 0.479 105 P HA -0.189 nan 4.420 nan 0.000 0.218 105 P C 1.227 178.628 177.300 0.168 0.000 1.148 105 P CA 1.900 65.077 63.100 0.129 0.000 0.822 105 P CB -0.090 31.634 31.700 0.040 0.000 0.784 106 K N -0.772 119.711 120.400 0.139 0.000 2.097 106 K HA -0.030 4.291 4.320 0.001 0.000 0.205 106 K C 2.045 178.736 176.600 0.151 0.000 1.050 106 K CA 0.994 57.346 56.287 0.108 0.000 0.938 106 K CB -0.587 31.947 32.500 0.056 0.000 0.718 106 K HN 0.164 nan 8.250 nan 0.000 0.442 107 L N -0.464 120.894 121.223 0.225 0.000 2.093 107 L HA -0.156 4.185 4.340 0.001 0.000 0.208 107 L C 2.110 179.191 176.870 0.352 0.000 1.085 107 L CA 1.285 56.282 54.840 0.262 0.000 0.755 107 L CB -0.354 41.881 42.059 0.295 0.000 0.904 107 L HN 0.178 nan 8.230 nan 0.000 0.435 108 Y N -0.488 119.952 120.300 0.234 0.000 2.263 108 Y HA -0.168 4.382 4.550 0.001 0.000 0.292 108 Y C 2.613 178.609 175.900 0.160 0.000 1.130 108 Y CA 0.731 58.957 58.100 0.209 0.000 1.179 108 Y CB -0.217 38.326 38.460 0.138 0.000 0.998 108 Y HN 0.137 nan 8.280 nan 0.000 0.532 109 A N 0.292 123.258 122.820 0.243 0.000 2.019 109 A HA -0.215 4.106 4.320 0.001 0.000 0.219 109 A C 1.861 179.481 177.584 0.060 0.000 1.164 109 A CA 1.672 53.784 52.037 0.125 0.000 0.644 109 A CB -0.531 18.520 19.000 0.085 0.000 0.805 109 A HN 0.530 nan 8.150 nan 0.000 0.449 110 E N -0.894 119.323 120.200 0.028 0.000 2.265 110 E HA -0.143 4.208 4.350 0.001 0.000 0.196 110 E C 0.690 177.097 176.600 -0.322 0.000 0.996 110 E CA 0.881 57.192 56.400 -0.148 0.000 0.832 110 E CB -0.134 29.437 29.700 -0.214 0.000 0.756 110 E HN 0.743 nan 8.360 nan 0.000 0.491 111 H N -1.024 118.050 119.070 0.005 0.000 2.505 111 H HA 0.210 4.767 4.556 0.001 0.000 0.286 111 H C 0.899 176.230 175.328 0.005 0.000 1.072 111 H CA 0.544 56.584 56.048 -0.013 0.000 1.141 111 H CB 1.135 30.861 29.762 -0.059 0.000 1.550 111 H HN 0.258 nan 8.280 nan 0.000 0.547 112 G N 1.439 110.289 108.800 0.083 0.000 2.160 112 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 112 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 112 G C -0.152 174.795 174.900 0.079 0.000 1.022 112 G CA 0.007 45.146 45.100 0.065 0.000 0.741 112 G HN 0.276 nan 8.290 nan 0.000 0.508 113 L N -0.565 120.727 121.223 0.114 0.000 2.386 113 L HA 0.662 5.003 4.340 0.001 0.000 0.271 113 L C -0.045 176.881 176.870 0.094 0.000 0.993 113 L CA -1.128 53.784 54.840 0.119 0.000 0.819 113 L CB 2.091 44.273 42.059 0.205 0.000 1.294 113 L HN 0.114 nan 8.230 nan 0.000 0.414 114 E N 2.977 123.175 120.200 -0.003 0.000 2.014 114 E HA 0.285 4.635 4.350 0.001 0.000 0.275 114 E C -1.011 175.515 176.600 -0.124 0.000 0.997 114 E CA -0.616 55.704 56.400 -0.133 0.000 0.804 114 E CB 0.883 30.349 29.700 -0.390 0.000 1.090 114 E HN 0.357 nan 8.360 nan 0.000 0.401 115 L N 5.744 126.910 121.223 -0.095 0.000 2.433 115 L HA 0.174 4.514 4.340 0.001 0.000 0.275 115 L C -0.136 176.649 176.870 -0.141 0.000 1.128 115 L CA 0.612 55.346 54.840 -0.175 0.000 0.875 115 L CB 0.345 42.201 42.059 -0.339 0.000 1.171 115 L HN 0.841 nan 8.230 nan 0.000 0.463 116 L N 3.772 124.940 121.223 -0.092 0.000 2.316 116 L HA 0.289 4.630 4.340 0.001 0.000 0.207 116 L C 0.410 177.296 176.870 0.028 0.000 1.070 116 L CA 0.291 55.123 54.840 -0.014 0.000 0.820 116 L CB -0.156 41.950 42.059 0.078 0.000 0.992 116 L HN 0.486 nan 8.230 nan 0.000 0.466 117 K N 0.404 120.818 120.400 0.023 0.000 2.557 117 K HA 0.532 4.853 4.320 0.001 0.000 0.261 117 K C -1.354 175.278 176.600 0.052 0.000 0.932 117 K CA -0.193 56.150 56.287 0.093 0.000 0.829 117 K CB 2.744 35.418 32.500 0.289 0.000 1.358 117 K HN -0.082 nan 8.250 nan 0.000 0.430 118 M N 2.771 122.443 119.600 0.119 0.000 2.456 118 M HA 0.531 5.012 4.480 0.001 0.000 0.324 118 M C -0.977 175.507 176.300 0.306 0.000 1.124 118 M CA -1.053 54.309 55.300 0.104 0.000 0.959 118 M CB 1.543 34.224 32.600 0.134 0.000 1.692 118 M HN 0.573 nan 8.290 nan 0.000 0.444 119 Y N 0.614 120.825 120.300 -0.148 0.000 2.581 119 Y HA 0.820 5.371 4.550 0.001 0.000 0.337 119 Y C -3.249 172.249 175.900 -0.670 0.000 1.108 119 Y CA -2.802 55.024 58.100 -0.458 0.000 1.033 119 Y CB 0.620 38.959 38.460 -0.201 0.000 1.318 119 Y HN 0.376 nan 8.280 nan 0.000 0.459 120 P HA 0.308 nan 4.420 nan 0.000 0.281 120 P C -0.737 176.578 177.300 0.026 0.000 1.249 120 P CA -0.132 62.760 63.100 -0.348 0.000 0.810 120 P CB 2.459 33.931 31.700 -0.380 0.000 1.008 121 E N 0.389 120.713 120.200 0.207 0.000 2.332 121 E HA 0.332 4.683 4.350 0.001 0.000 0.202 121 E C 0.765 177.536 176.600 0.285 0.000 0.877 121 E CA 0.076 56.612 56.400 0.227 0.000 0.979 121 E CB 0.455 30.310 29.700 0.258 0.000 0.969 121 E HN 0.707 nan 8.360 nan 0.000 0.495 122 G N 1.203 110.210 108.800 0.345 0.000 2.355 122 G HA2 0.032 3.993 3.960 0.001 0.000 0.296 122 G HA3 0.032 3.993 3.960 0.001 0.000 0.296 122 G C -1.696 172.922 174.900 -0.470 0.000 1.507 122 G CA -0.896 44.207 45.100 0.004 0.000 0.823 122 G HN 0.013 nan 8.290 nan 0.000 0.569 123 E N 0.555 120.099 120.200 -1.092 0.000 2.414 123 E HA 0.211 4.561 4.350 0.001 0.000 0.263 123 E C 0.355 176.664 176.600 -0.485 0.000 1.000 123 E CA -0.316 55.400 56.400 -1.140 0.000 0.914 123 E CB 0.349 29.528 29.700 -0.869 0.000 0.948 123 E HN 0.285 nan 8.360 nan 0.000 0.444 124 M N 3.573 122.934 119.600 -0.398 0.000 2.219 124 M HA 0.149 4.630 4.480 0.001 0.000 0.353 124 M C -0.630 175.527 176.300 -0.238 0.000 1.304 124 M CA -0.146 55.020 55.300 -0.224 0.000 1.115 124 M CB 0.824 33.283 32.600 -0.236 0.000 1.664 124 M HN 0.258 nan 8.290 nan 0.000 0.459 125 V N 4.322 124.122 119.914 -0.191 0.000 2.656 125 V HA 0.438 4.559 4.120 0.001 0.000 0.307 125 V C -0.116 175.923 176.094 -0.092 0.000 1.051 125 V CA -0.975 61.149 62.300 -0.294 0.000 0.893 125 V CB 2.318 33.782 31.823 -0.599 0.000 0.999 125 V HN 0.620 nan 8.190 nan 0.000 0.426 126 V N 3.893 123.792 119.914 -0.024 0.000 2.583 126 V HA 0.508 4.629 4.120 0.001 0.000 0.287 126 V C 0.596 176.699 176.094 0.014 0.000 1.051 126 V CA -0.042 62.314 62.300 0.092 0.000 1.010 126 V CB 1.706 33.653 31.823 0.206 0.000 0.988 126 V HN 1.073 nan 8.190 nan 0.000 0.478 127 T N 1.962 116.546 114.554 0.049 0.000 2.856 127 T HA 0.913 5.264 4.350 0.001 0.000 0.283 127 T C -0.500 174.232 174.700 0.053 0.000 1.008 127 T CA -0.119 62.000 62.100 0.032 0.000 0.997 127 T CB 2.031 70.915 68.868 0.028 0.000 0.992 127 T HN 1.244 nan 8.240 nan 0.000 0.454 128 A N 2.070 124.911 122.820 0.034 0.000 2.557 128 A HA 0.658 4.979 4.320 0.001 0.000 0.292 128 A C 0.181 177.772 177.584 0.012 0.000 1.139 128 A CA -0.307 51.752 52.037 0.037 0.000 0.665 128 A CB 0.733 19.766 19.000 0.056 0.000 1.285 128 A HN 0.826 nan 8.150 nan 0.000 0.433 129 D N -0.140 120.267 120.400 0.011 0.000 2.363 129 D HA 0.048 4.689 4.640 0.001 0.000 0.226 129 D C 0.339 176.639 176.300 0.001 0.000 1.020 129 D CA 1.106 55.106 54.000 0.000 0.000 0.892 129 D CB 0.111 40.910 40.800 -0.001 0.000 0.900 129 D HN 0.761 nan 8.370 nan 0.000 0.531 130 E N -1.106 119.093 120.200 -0.002 0.000 2.430 130 E HA 0.484 4.835 4.350 0.001 0.000 0.279 130 E C -3.245 173.341 176.600 -0.023 0.000 1.003 130 E CA -2.272 54.123 56.400 -0.009 0.000 0.801 130 E CB 1.246 30.940 29.700 -0.011 0.000 1.313 130 E HN -0.271 nan 8.360 nan 0.000 0.459 131 P HA 0.118 nan 4.420 nan 0.000 0.268 131 P C -0.620 176.636 177.300 -0.073 0.000 1.205 131 P CA -0.140 62.942 63.100 -0.030 0.000 0.771 131 P CB 0.319 32.014 31.700 -0.008 0.000 0.858 132 I N 3.171 123.670 120.570 -0.118 0.000 2.371 132 I HA 0.129 4.299 4.170 0.001 0.000 0.282 132 I C 1.339 177.401 176.117 -0.093 0.000 1.031 132 I CA -0.015 61.151 61.300 -0.224 0.000 1.180 132 I CB 0.461 38.141 38.000 -0.533 0.000 1.336 132 I HN 0.390 nan 8.210 nan 0.000 0.467 133 T N 0.580 115.117 114.554 -0.029 0.000 3.022 133 T HA 0.198 4.549 4.350 0.001 0.000 0.250 133 T C 0.606 175.368 174.700 0.103 0.000 1.060 133 T CA 0.019 62.150 62.100 0.052 0.000 1.013 133 T CB 0.210 69.091 68.868 0.020 0.000 0.982 133 T HN 0.540 nan 8.240 nan 0.000 0.508 134 S N -0.207 115.510 115.700 0.028 0.000 2.570 134 S HA 0.564 5.034 4.470 0.001 0.000 0.270 134 S C -2.824 171.616 174.600 -0.266 0.000 1.149 134 S CA -1.226 56.863 58.200 -0.186 0.000 0.837 134 S CB 1.638 64.744 63.200 -0.156 0.000 1.124 134 S HN -0.181 nan 8.310 nan 0.000 0.465 135 P HA -0.109 nan 4.420 nan 0.000 0.217 135 P C 0.939 178.256 177.300 0.027 0.000 1.151 135 P CA 1.464 64.445 63.100 -0.199 0.000 0.849 135 P CB 0.000 31.520 31.700 -0.301 0.000 0.787 136 E N -0.682 119.489 120.200 -0.048 0.000 2.160 136 E HA -0.176 4.175 4.350 0.001 0.000 0.195 136 E C 1.578 178.193 176.600 0.026 0.000 0.991 136 E CA 1.133 57.533 56.400 0.001 0.000 0.810 136 E CB -0.862 28.821 29.700 -0.027 0.000 0.742 136 E HN 0.311 nan 8.360 nan 0.000 0.466 137 D N -0.720 119.670 120.400 -0.017 0.000 2.264 137 D HA -0.101 4.540 4.640 0.001 0.000 0.208 137 D C 1.024 177.319 176.300 -0.008 0.000 0.966 137 D CA 0.585 54.557 54.000 -0.047 0.000 0.864 137 D CB -0.086 40.639 40.800 -0.124 0.000 0.933 137 D HN 0.191 nan 8.370 nan 0.000 0.499 138 F N 0.978 120.996 119.950 0.113 0.000 2.661 138 F HA 0.014 4.542 4.527 0.001 0.000 0.298 138 F C 0.852 176.715 175.800 0.105 0.000 1.137 138 F CA -0.284 57.801 58.000 0.143 0.000 1.454 138 F CB -0.381 38.754 39.000 0.224 0.000 1.103 138 F HN -0.230 nan 8.300 nan 0.000 0.577 139 D N 1.141 121.682 120.400 0.235 0.000 2.487 139 D HA -0.047 4.593 4.640 0.001 0.000 0.243 139 D C 0.684 177.061 176.300 0.127 0.000 1.154 139 D CA 0.545 54.637 54.000 0.153 0.000 0.876 139 D CB -0.078 40.779 40.800 0.095 0.000 1.161 139 D HN 0.384 nan 8.370 nan 0.000 0.478 140 N N 0.803 119.569 118.700 0.110 0.000 2.693 140 N HA -0.292 4.449 4.740 0.001 0.000 0.249 140 N C -1.042 174.524 175.510 0.093 0.000 1.119 140 N CA 1.058 54.158 53.050 0.083 0.000 0.717 140 N CB -1.418 37.104 38.487 0.057 0.000 1.071 140 N HN 0.450 nan 8.380 nan 0.000 0.555 141 K N 0.464 120.949 120.400 0.141 0.000 2.211 141 K HA 0.231 4.552 4.320 0.001 0.000 0.275 141 K C -0.176 176.492 176.600 0.114 0.000 1.024 141 K CA -0.677 55.698 56.287 0.147 0.000 0.887 141 K CB 1.024 33.670 32.500 0.243 0.000 1.084 141 K HN 0.183 nan 8.250 nan 0.000 0.463 142 K N 3.911 124.350 120.400 0.064 0.000 2.273 142 K HA 0.234 4.555 4.320 0.001 0.000 0.287 142 K C -0.294 176.308 176.600 0.003 0.000 1.089 142 K CA -0.319 55.982 56.287 0.022 0.000 0.909 142 K CB 0.453 32.957 32.500 0.007 0.000 1.123 142 K HN 0.275 nan 8.250 nan 0.000 0.473 143 I N 3.652 124.194 120.570 -0.045 0.000 2.339 143 I HA 0.205 4.376 4.170 0.001 0.000 0.290 143 I C 0.594 176.587 176.117 -0.206 0.000 0.994 143 I CA -0.691 60.532 61.300 -0.129 0.000 1.191 143 I CB 1.135 38.987 38.000 -0.247 0.000 1.343 143 I HN 0.479 nan 8.210 nan 0.000 0.458 144 R N 5.319 125.731 120.500 -0.146 0.000 2.491 144 R HA 0.324 4.665 4.340 0.001 0.000 0.283 144 R C -0.487 175.698 176.300 -0.193 0.000 1.072 144 R CA 0.185 56.214 56.100 -0.118 0.000 1.048 144 R CB 0.722 31.002 30.300 -0.034 0.000 0.983 144 R HN 0.846 nan 8.270 nan 0.000 0.450 145 T N 0.789 115.234 114.554 -0.181 0.000 2.916 145 T HA 0.437 4.788 4.350 0.001 0.000 0.292 145 T C 0.752 175.354 174.700 -0.164 0.000 1.064 145 T CA -0.934 61.035 62.100 -0.218 0.000 1.011 145 T CB 1.339 70.039 68.868 -0.279 0.000 1.152 145 T HN 0.509 nan 8.240 nan 0.000 0.510 146 M N 1.891 121.322 119.600 -0.281 0.000 2.113 146 M HA 0.252 4.733 4.480 0.001 0.000 0.288 146 M C 0.813 176.866 176.300 -0.412 0.000 1.225 146 M CA -0.193 54.811 55.300 -0.493 0.000 1.148 146 M CB 0.399 32.414 32.600 -0.975 0.000 1.388 146 M HN 0.909 nan 8.290 nan 0.000 0.469 147 T N -0.538 113.792 114.554 -0.373 0.000 3.471 147 T HA 0.435 4.786 4.350 0.001 0.000 0.355 147 T C -0.771 173.846 174.700 -0.137 0.000 1.775 147 T CA -0.913 61.117 62.100 -0.117 0.000 1.305 147 T CB -1.270 67.660 68.868 0.103 0.000 1.171 147 T HN 0.737 nan 8.240 nan 0.000 0.776 148 N N 0.212 118.775 118.700 -0.228 0.000 2.229 148 N HA 0.570 5.310 4.740 0.001 0.000 0.298 148 N C -2.509 172.924 175.510 -0.128 0.000 1.114 148 N CA -2.269 50.690 53.050 -0.152 0.000 0.776 148 N CB 1.812 40.204 38.487 -0.158 0.000 1.501 148 N HN -0.185 nan 8.380 nan 0.000 0.474 149 P HA -0.147 nan 4.420 nan 0.000 0.215 149 P C 1.258 178.534 177.300 -0.039 0.000 1.153 149 P CA 0.622 63.698 63.100 -0.040 0.000 0.853 149 P CB 0.196 31.889 31.700 -0.013 0.000 0.788 150 L N -1.167 120.051 121.223 -0.009 0.000 2.093 150 L HA -0.082 4.259 4.340 0.001 0.000 0.208 150 L C 2.096 178.943 176.870 -0.039 0.000 1.085 150 L CA 1.453 56.307 54.840 0.024 0.000 0.755 150 L CB -1.330 40.812 42.059 0.137 0.000 0.904 150 L HN -0.131 nan 8.230 nan 0.000 0.435 151 L N -0.304 120.832 121.223 -0.145 0.000 2.083 151 L HA -0.070 4.271 4.340 0.001 0.000 0.209 151 L C 2.460 179.273 176.870 -0.094 0.000 1.083 151 L CA 1.978 56.693 54.840 -0.208 0.000 0.752 151 L CB -1.104 40.600 42.059 -0.590 0.000 0.899 151 L HN 0.271 nan 8.230 nan 0.000 0.433 152 A N -0.955 121.804 122.820 -0.102 0.000 1.898 152 A HA -0.144 4.177 4.320 0.001 0.000 0.216 152 A C 2.104 179.657 177.584 -0.051 0.000 1.181 152 A CA 1.463 53.464 52.037 -0.060 0.000 0.620 152 A CB -0.478 18.483 19.000 -0.064 0.000 0.819 152 A HN 0.494 nan 8.150 nan 0.000 0.442 153 E N -0.205 119.956 120.200 -0.066 0.000 2.110 153 E HA -0.120 4.231 4.350 0.001 0.000 0.193 153 E C 2.103 178.609 176.600 -0.156 0.000 0.988 153 E CA 1.624 57.979 56.400 -0.076 0.000 0.804 153 E CB -0.853 28.819 29.700 -0.046 0.000 0.745 153 E HN 0.598 nan 8.360 nan 0.000 0.458 154 T N 0.599 115.020 114.554 -0.221 0.000 2.708 154 T HA -0.158 4.193 4.350 0.001 0.000 0.266 154 T C 1.772 175.988 174.700 -0.806 0.000 1.037 154 T CA 1.225 63.013 62.100 -0.521 0.000 1.146 154 T CB -0.449 68.110 68.868 -0.515 0.000 0.865 154 T HN 0.199 nan 8.240 nan 0.000 0.435 155 Y N 1.451 121.474 120.300 -0.461 0.000 2.293 155 Y HA -0.002 4.549 4.550 0.002 0.000 0.291 155 Y C 2.466 178.222 175.900 -0.239 0.000 1.137 155 Y CA 0.874 58.739 58.100 -0.393 0.000 1.202 155 Y CB -0.135 38.142 38.460 -0.305 0.000 0.990 155 Y HN 0.129 nan 8.280 nan 0.000 0.537 156 K N -0.360 120.002 120.400 -0.064 0.000 2.097 156 K HA -0.180 4.141 4.320 0.001 0.000 0.206 156 K C 2.333 178.917 176.600 -0.027 0.000 1.049 156 K CA 1.141 57.410 56.287 -0.029 0.000 0.933 156 K CB -0.336 32.148 32.500 -0.027 0.000 0.717 156 K HN 0.280 nan 8.250 nan 0.000 0.442 157 A N 0.919 123.680 122.820 -0.098 0.000 1.930 157 A HA -0.118 4.203 4.320 0.001 0.000 0.217 157 A C 1.726 179.384 177.584 0.124 0.000 1.175 157 A CA 1.131 53.146 52.037 -0.036 0.000 0.627 157 A CB -0.494 18.436 19.000 -0.115 0.000 0.815 157 A HN 0.163 nan 8.150 nan 0.000 0.443 158 F N -0.693 119.223 119.950 -0.057 0.000 2.604 158 F HA 0.223 4.751 4.527 0.001 0.000 0.298 158 F C 2.092 177.961 175.800 0.115 0.000 1.131 158 F CA 0.501 58.525 58.000 0.040 0.000 1.457 158 F CB -0.729 38.184 39.000 -0.145 0.000 1.095 158 F HN 0.417 nan 8.300 nan 0.000 0.574 159 G N -0.958 107.973 108.800 0.219 0.000 2.184 159 G HA2 -0.030 3.931 3.960 0.001 0.000 0.206 159 G HA3 -0.030 3.931 3.960 0.001 0.000 0.206 159 G C 0.458 175.466 174.900 0.180 0.000 0.995 159 G CA -0.093 45.124 45.100 0.194 0.000 0.651 159 G HN 0.613 nan 8.290 nan 0.000 0.511 160 A N -0.151 122.731 122.820 0.104 0.000 2.257 160 A HA 0.782 5.103 4.320 0.001 0.000 0.289 160 A C 0.503 178.121 177.584 0.057 0.000 1.095 160 A CA 0.689 52.776 52.037 0.083 0.000 0.836 160 A CB 0.627 19.587 19.000 -0.068 0.000 1.111 160 A HN 0.672 nan 8.150 nan 0.000 0.497 161 T N 3.522 118.105 114.554 0.048 0.000 2.910 161 T HA 0.436 4.787 4.350 0.001 0.000 0.323 161 T C -2.598 172.094 174.700 -0.012 0.000 1.091 161 T CA -0.870 61.243 62.100 0.021 0.000 0.960 161 T CB 0.426 69.309 68.868 0.026 0.000 1.024 161 T HN 0.490 nan 8.240 nan 0.000 0.509 162 P HA 0.163 nan 4.420 nan 0.000 0.271 162 P C -0.569 176.695 177.300 -0.061 0.000 1.220 162 P CA -0.257 62.801 63.100 -0.069 0.000 0.768 162 P CB 0.561 32.231 31.700 -0.051 0.000 0.848 163 T N 4.952 119.458 114.554 -0.079 0.000 3.250 163 T HA 0.319 4.670 4.350 0.001 0.000 0.391 163 T C -2.511 172.154 174.700 -0.058 0.000 1.502 163 T CA -1.617 60.451 62.100 -0.053 0.000 1.320 163 T CB 0.209 69.052 68.868 -0.041 0.000 1.102 163 T HN 0.246 nan 8.240 nan 0.000 0.610 164 P HA 0.244 nan 4.420 nan 0.000 0.264 164 P C -0.690 176.612 177.300 0.004 0.000 1.229 164 P CA 0.021 63.094 63.100 -0.044 0.000 0.780 164 P CB 0.317 31.988 31.700 -0.047 0.000 0.808 165 L N 5.994 127.237 121.223 0.033 0.000 2.354 165 L HA 0.586 4.926 4.340 0.001 0.000 0.264 165 L C -2.333 174.649 176.870 0.187 0.000 1.008 165 L CA -3.043 51.845 54.840 0.079 0.000 0.819 165 L CB 2.192 44.276 42.059 0.042 0.000 1.339 165 L HN 0.072 nan 8.230 nan 0.000 0.420 166 P HA -0.092 nan 4.420 nan 0.000 0.270 166 P C 0.142 177.641 177.300 0.331 0.000 1.223 166 P CA -0.176 63.117 63.100 0.320 0.000 0.785 166 P CB 0.639 32.462 31.700 0.206 0.000 0.923 167 W N 2.607 124.056 121.300 0.248 0.000 2.338 167 W HA -0.159 4.502 4.660 0.002 0.000 0.304 167 W C 1.691 178.318 176.519 0.181 0.000 1.212 167 W CA 1.896 59.356 57.345 0.192 0.000 1.264 167 W CB -0.813 28.667 29.460 0.034 0.000 1.142 167 W HN 0.495 nan 8.180 nan 0.000 0.512 168 G N 0.577 109.427 108.800 0.084 0.000 2.479 168 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 168 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 168 G C 1.088 175.886 174.900 -0.169 0.000 1.115 168 G CA 0.894 45.986 45.100 -0.012 0.000 0.757 168 G HN 0.461 nan 8.290 nan 0.000 0.560 169 E N -0.365 119.746 120.200 -0.148 0.000 2.479 169 E HA 0.167 4.518 4.350 0.001 0.000 0.193 169 E C 2.085 178.564 176.600 -0.200 0.000 1.049 169 E CA -0.354 55.972 56.400 -0.124 0.000 0.870 169 E CB 0.630 30.302 29.700 -0.045 0.000 0.944 169 E HN 0.311 nan 8.360 nan 0.000 0.492 170 V N 0.228 119.896 119.914 -0.411 0.000 2.331 170 V HA -0.220 3.900 4.120 0.001 0.000 0.242 170 V C 1.881 177.806 176.094 -0.281 0.000 1.034 170 V CA 1.454 63.519 62.300 -0.391 0.000 1.027 170 V CB -0.477 30.960 31.823 -0.642 0.000 0.667 170 V HN 0.345 nan 8.190 nan 0.000 0.457 171 Y N 1.891 121.929 120.300 -0.436 0.000 2.097 171 Y HA -0.187 4.364 4.550 0.001 0.000 0.282 171 Y C 2.386 178.182 175.900 -0.174 0.000 1.152 171 Y CA 2.044 59.989 58.100 -0.258 0.000 1.136 171 Y CB -0.676 37.643 38.460 -0.234 0.000 0.975 171 Y HN 0.224 nan 8.280 nan 0.000 0.498 172 G N -0.740 108.117 108.800 0.095 0.000 2.418 172 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 172 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 172 G C 1.841 176.713 174.900 -0.046 0.000 1.158 172 G CA 0.754 45.883 45.100 0.048 0.000 0.771 172 G HN 0.607 nan 8.290 nan 0.000 0.545 173 G N 0.895 109.650 108.800 -0.076 0.000 2.440 173 G HA2 -0.159 3.802 3.960 0.001 0.000 0.218 173 G HA3 -0.159 3.802 3.960 0.001 0.000 0.218 173 G C 1.808 176.651 174.900 -0.095 0.000 1.154 173 G CA 0.804 45.858 45.100 -0.077 0.000 0.767 173 G HN 0.431 nan 8.290 nan 0.000 0.552 174 L N -0.361 120.776 121.223 -0.144 0.000 2.093 174 L HA -0.060 4.281 4.340 0.001 0.000 0.208 174 L C 2.954 179.720 176.870 -0.174 0.000 1.085 174 L CA 1.267 56.009 54.840 -0.163 0.000 0.755 174 L CB -0.395 41.528 42.059 -0.227 0.000 0.904 174 L HN 0.278 nan 8.230 nan 0.000 0.435 175 Q N -0.155 119.519 119.800 -0.210 0.000 2.084 175 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 175 Q C 1.849 177.799 176.000 -0.084 0.000 0.978 175 Q CA 2.103 57.809 55.803 -0.162 0.000 0.844 175 Q CB 0.111 28.780 28.738 -0.115 0.000 0.898 175 Q HN 0.572 nan 8.270 nan 0.000 0.426 176 T N -4.649 109.868 114.554 -0.062 0.000 3.069 176 T HA 0.347 4.698 4.350 0.001 0.000 0.252 176 T C 1.026 175.705 174.700 -0.036 0.000 1.053 176 T CA 0.359 62.436 62.100 -0.038 0.000 0.964 176 T CB 0.807 69.660 68.868 -0.025 0.000 1.005 176 T HN 0.455 nan 8.240 nan 0.000 0.532 177 G N 1.555 110.328 108.800 -0.045 0.000 2.143 177 G HA2 -0.263 3.698 3.960 0.001 0.000 0.249 177 G HA3 -0.263 3.698 3.960 0.001 0.000 0.249 177 G C 0.746 175.630 174.900 -0.026 0.000 0.981 177 G CA 0.274 45.354 45.100 -0.034 0.000 0.665 177 G HN 0.575 nan 8.290 nan 0.000 0.528 178 I N 0.325 120.877 120.570 -0.031 0.000 2.264 178 I HA -0.007 4.164 4.170 0.001 0.000 0.248 178 I C 1.652 177.754 176.117 -0.025 0.000 1.111 178 I CA 1.843 63.127 61.300 -0.025 0.000 1.382 178 I CB -0.226 37.756 38.000 -0.029 0.000 1.060 178 I HN 0.547 nan 8.210 nan 0.000 0.418 179 I N -3.740 116.810 120.570 -0.033 0.000 2.892 179 I HA 0.373 4.543 4.170 0.001 0.000 0.306 179 I C -0.356 175.747 176.117 -0.023 0.000 1.078 179 I CA -0.747 60.536 61.300 -0.028 0.000 1.032 179 I CB 1.860 39.837 38.000 -0.039 0.000 1.229 179 I HN -0.227 nan 8.210 nan 0.000 0.435 180 D N 2.343 122.742 120.400 -0.001 0.000 2.379 180 D HA 0.335 4.976 4.640 0.001 0.000 0.208 180 D C 0.592 176.907 176.300 0.026 0.000 1.065 180 D CA 0.480 54.489 54.000 0.015 0.000 0.848 180 D CB 1.511 42.338 40.800 0.045 0.000 0.949 180 D HN 0.884 nan 8.370 nan 0.000 0.509 181 G N 0.336 109.149 108.800 0.022 0.000 2.430 181 G HA2 0.449 4.410 3.960 0.001 0.000 0.300 181 G HA3 0.449 4.410 3.960 0.001 0.000 0.300 181 G C -1.842 173.065 174.900 0.013 0.000 1.330 181 G CA -0.635 44.488 45.100 0.038 0.000 0.813 181 G HN 0.101 nan 8.290 nan 0.000 0.487 182 Q N -1.427 118.393 119.800 0.032 0.000 2.782 182 Q HA 0.678 5.019 4.340 0.001 0.000 0.308 182 Q C -1.423 174.608 176.000 0.052 0.000 0.883 182 Q CA -0.913 54.901 55.803 0.018 0.000 0.755 182 Q CB 1.227 30.021 28.738 0.093 0.000 1.454 182 Q HN 0.894 nan 8.270 nan 0.000 0.452 183 E N 0.712 120.950 120.200 0.063 0.000 2.292 183 E HA 0.808 5.159 4.350 0.001 0.000 0.272 183 E C -1.132 175.538 176.600 0.116 0.000 0.881 183 E CA -0.954 55.517 56.400 0.119 0.000 0.754 183 E CB 1.871 31.703 29.700 0.219 0.000 1.201 183 E HN 0.550 nan 8.360 nan 0.000 0.425 184 N N 1.655 120.394 118.700 0.065 0.000 3.127 184 N HA 0.315 5.056 4.740 0.001 0.000 0.239 184 N C -2.986 172.464 175.510 -0.100 0.000 1.407 184 N CA -1.424 51.613 53.050 -0.022 0.000 0.891 184 N CB 2.377 40.863 38.487 -0.002 0.000 1.447 184 N HN 0.372 nan 8.380 nan 0.000 0.507 185 P HA 0.203 nan 4.420 nan 0.000 0.272 185 P C 1.104 178.306 177.300 -0.163 0.000 1.223 185 P CA -0.349 62.653 63.100 -0.164 0.000 0.784 185 P CB 0.999 32.648 31.700 -0.085 0.000 0.923 186 I N 1.392 121.915 120.570 -0.078 0.000 2.335 186 I HA -0.235 3.936 4.170 0.001 0.000 0.251 186 I C 2.215 178.329 176.117 -0.006 0.000 1.129 186 I CA 1.826 63.106 61.300 -0.032 0.000 1.402 186 I CB -1.246 36.779 38.000 0.042 0.000 1.069 186 I HN 0.378 nan 8.210 nan 0.000 0.424 187 F N -0.204 119.770 119.950 0.039 0.000 2.234 187 F HA -0.176 4.351 4.527 0.001 0.000 0.299 187 F C 2.426 178.296 175.800 0.118 0.000 1.087 187 F CA 0.948 58.988 58.000 0.066 0.000 1.340 187 F CB -0.996 38.044 39.000 0.068 0.000 1.031 187 F HN 0.087 nan 8.300 nan 0.000 0.500 188 W N 1.659 122.150 121.300 -1.349 0.000 2.494 188 W HA 0.003 4.664 4.660 0.001 0.000 0.286 188 W C 1.995 178.269 176.519 -0.409 0.000 1.218 188 W CA 1.137 57.853 57.345 -1.048 0.000 1.313 188 W CB -0.280 28.414 29.460 -1.277 0.000 1.105 188 W HN 0.084 nan 8.180 nan 0.000 0.561 189 I N 0.768 121.256 120.570 -0.136 0.000 2.208 189 I HA -0.322 3.849 4.170 0.001 0.000 0.245 189 I C 2.692 178.851 176.117 0.070 0.000 1.097 189 I CA 1.610 62.904 61.300 -0.010 0.000 1.363 189 I CB -0.552 37.468 38.000 0.035 0.000 1.051 189 I HN -0.044 nan 8.210 nan 0.000 0.413 190 E N 1.084 121.311 120.200 0.045 0.000 2.028 190 E HA -0.198 4.153 4.350 0.001 0.000 0.190 190 E C 2.301 178.960 176.600 0.099 0.000 0.984 190 E CA 1.993 58.474 56.400 0.135 0.000 0.800 190 E CB -0.061 29.672 29.700 0.054 0.000 0.758 190 E HN 0.487 nan 8.360 nan 0.000 0.448 191 S N -0.617 115.059 115.700 -0.040 0.000 2.402 191 S HA -0.024 4.447 4.470 0.001 0.000 0.229 191 S C 2.048 176.499 174.600 -0.249 0.000 1.021 191 S CA 1.089 59.236 58.200 -0.088 0.000 0.974 191 S CB -0.454 62.732 63.200 -0.024 0.000 0.800 191 S HN 0.286 nan 8.310 nan 0.000 0.484 192 G N 0.199 108.759 108.800 -0.400 0.000 2.985 192 G HA2 0.420 4.381 3.960 0.001 0.000 0.209 192 G HA3 0.420 4.381 3.960 0.001 0.000 0.209 192 G C 1.062 175.876 174.900 -0.143 0.000 1.165 192 G CA 0.009 44.875 45.100 -0.390 0.000 0.776 192 G HN 1.353 nan 8.290 nan 0.000 0.541 193 G N 0.266 109.010 108.800 -0.093 0.000 2.179 193 G HA2 -0.311 3.649 3.960 0.001 0.000 0.257 193 G HA3 -0.311 3.649 3.960 0.001 0.000 0.257 193 G C 1.182 175.945 174.900 -0.228 0.000 1.010 193 G CA 0.540 45.509 45.100 -0.219 0.000 0.736 193 G HN 0.439 nan 8.290 nan 0.000 0.513 194 L N -0.864 120.323 121.223 -0.060 0.000 2.191 194 L HA -0.092 4.248 4.340 0.001 0.000 0.212 194 L C 2.760 179.550 176.870 -0.134 0.000 1.103 194 L CA 1.897 56.705 54.840 -0.053 0.000 0.769 194 L CB -0.603 41.501 42.059 0.075 0.000 0.908 194 L HN 0.664 nan 8.230 nan 0.000 0.438 195 Y N -0.447 119.845 120.300 -0.012 0.000 2.483 195 Y HA -0.134 4.417 4.550 0.002 0.000 0.291 195 Y C 2.009 177.894 175.900 -0.025 0.000 1.143 195 Y CA 0.550 58.638 58.100 -0.019 0.000 1.289 195 Y CB -0.985 37.472 38.460 -0.005 0.000 0.983 195 Y HN 0.187 nan 8.280 nan 0.000 0.556 196 E N 0.639 120.502 120.200 -0.561 0.000 2.150 196 E HA -0.085 4.265 4.350 0.001 0.000 0.193 196 E C 1.782 178.254 176.600 -0.213 0.000 0.985 196 E CA 1.688 57.894 56.400 -0.324 0.000 0.814 196 E CB 0.015 29.537 29.700 -0.297 0.000 0.752 196 E HN 0.586 nan 8.360 nan 0.000 0.466 197 V N -3.608 116.120 119.914 -0.310 0.000 3.477 197 V HA 0.303 4.424 4.120 0.001 0.000 0.297 197 V C 0.451 176.421 176.094 -0.208 0.000 1.433 197 V CA -0.348 61.761 62.300 -0.319 0.000 1.052 197 V CB 1.343 32.795 31.823 -0.618 0.000 0.895 197 V HN -0.024 nan 8.190 nan 0.000 0.438 198 S N 2.296 117.914 115.700 -0.137 0.000 2.386 198 S HA 0.498 4.969 4.470 0.001 0.000 0.152 198 S C -2.148 172.452 174.600 -0.001 0.000 1.511 198 S CA -0.357 57.805 58.200 -0.063 0.000 1.246 198 S CB 1.605 64.769 63.200 -0.060 0.000 1.338 198 S HN 0.418 nan 8.310 nan 0.000 0.409 199 P HA 0.156 nan 4.420 nan 0.000 0.251 199 P C -0.448 176.882 177.300 0.050 0.000 1.223 199 P CA 0.069 63.202 63.100 0.055 0.000 0.796 199 P CB 0.035 31.762 31.700 0.046 0.000 1.068 200 N N 1.005 119.723 118.700 0.030 0.000 2.439 200 N HA 0.232 4.973 4.740 0.001 0.000 0.249 200 N C -0.678 174.844 175.510 0.020 0.000 1.003 200 N CA -0.396 52.670 53.050 0.026 0.000 0.942 200 N CB 1.181 39.676 38.487 0.013 0.000 1.115 200 N HN -0.021 nan 8.380 nan 0.000 0.505 201 L N 1.931 123.171 121.223 0.028 0.000 2.289 201 L HA 0.373 4.713 4.340 0.001 0.000 0.285 201 L C 0.589 177.464 176.870 0.009 0.000 1.049 201 L CA -0.019 54.812 54.840 -0.015 0.000 0.804 201 L CB 1.337 43.394 42.059 -0.003 0.000 1.195 201 L HN 0.349 nan 8.230 nan 0.000 0.428 202 T N 3.678 118.195 114.554 -0.061 0.000 2.840 202 T HA 0.464 4.815 4.350 0.001 0.000 0.287 202 T C -0.442 174.212 174.700 -0.076 0.000 0.991 202 T CA -0.205 61.898 62.100 0.005 0.000 0.964 202 T CB 0.357 69.211 68.868 -0.023 0.000 0.954 202 T HN 0.062 nan 8.240 nan 0.000 0.438 203 F N 3.080 123.026 119.950 -0.007 0.000 2.423 203 F HA 0.228 4.756 4.527 0.002 0.000 0.356 203 F C 2.051 177.849 175.800 -0.005 0.000 1.170 203 F CA -0.642 57.351 58.000 -0.010 0.000 1.163 203 F CB 0.717 39.708 39.000 -0.016 0.000 1.318 203 F HN 0.661 nan 8.300 nan 0.000 0.569 204 T N -2.683 111.928 114.554 0.095 0.000 3.067 204 T HA -0.017 4.334 4.350 0.001 0.000 0.257 204 T C 1.202 176.001 174.700 0.166 0.000 1.105 204 T CA 0.488 62.616 62.100 0.047 0.000 1.104 204 T CB -0.127 68.689 68.868 -0.088 0.000 0.925 204 T HN 0.472 nan 8.240 nan 0.000 0.498 205 S N 1.549 117.321 115.700 0.119 0.000 3.521 205 S HA -0.212 4.259 4.470 0.001 0.000 0.328 205 S C 0.949 175.504 174.600 -0.075 0.000 1.165 205 S CA 0.925 59.183 58.200 0.097 0.000 0.941 205 S CB -2.205 61.133 63.200 0.231 0.000 0.951 205 S HN 1.009 nan 8.310 nan 0.000 0.539 206 H N -0.066 118.786 119.070 -0.363 0.000 2.551 206 H HA 0.478 5.035 4.556 0.001 0.000 0.266 206 H C 0.853 175.954 175.328 -0.378 0.000 0.964 206 H CA 1.030 56.547 56.048 -0.886 0.000 1.180 206 H CB 0.097 29.433 29.762 -0.710 0.000 1.408 206 H HN 0.637 nan 8.280 nan 0.000 0.563 207 G N -0.749 107.733 108.800 -0.530 0.000 2.349 207 G HA2 0.317 4.278 3.960 0.001 0.000 0.294 207 G HA3 0.317 4.278 3.960 0.001 0.000 0.294 207 G C -2.287 172.534 174.900 -0.132 0.000 1.380 207 G CA -1.013 43.960 45.100 -0.212 0.000 0.811 207 G HN 0.171 nan 8.290 nan 0.000 0.519 208 W N -0.432 120.806 121.300 -0.104 0.000 2.736 208 W HA 0.662 5.323 4.660 0.001 0.000 0.335 208 W C -0.469 176.032 176.519 -0.029 0.000 1.059 208 W CA -0.842 56.492 57.345 -0.019 0.000 1.226 208 W CB 1.898 31.386 29.460 0.046 0.000 1.416 208 W HN 0.443 nan 8.180 nan 0.000 0.505 209 F N 4.056 124.042 119.950 0.060 0.000 2.472 209 F HA 0.390 4.918 4.527 0.001 0.000 0.364 209 F C 0.862 176.650 175.800 -0.021 0.000 1.090 209 F CA 0.386 58.384 58.000 -0.004 0.000 1.188 209 F CB 0.365 39.330 39.000 -0.059 0.000 1.105 209 F HN 0.222 nan 8.300 nan 0.000 0.536 210 T N 2.025 116.346 114.554 -0.388 0.000 2.916 210 T HA 0.705 5.055 4.350 0.001 0.000 0.292 210 T C -0.448 173.907 174.700 -0.575 0.000 1.064 210 T CA -0.670 61.186 62.100 -0.407 0.000 1.011 210 T CB 1.942 70.507 68.868 -0.506 0.000 1.152 210 T HN 0.635 nan 8.240 nan 0.000 0.510 211 T N -0.685 113.498 114.554 -0.618 0.000 2.754 211 T HA 0.767 5.118 4.350 0.001 0.000 0.296 211 T C -1.821 172.498 174.700 -0.635 0.000 1.205 211 T CA -0.190 61.557 62.100 -0.589 0.000 1.009 211 T CB 1.293 69.865 68.868 -0.493 0.000 1.368 211 T HN 1.370 nan 8.240 nan 0.000 0.509 212 A N 2.191 124.750 122.820 -0.435 0.000 2.515 212 A HA 0.807 5.128 4.320 0.001 0.000 0.298 212 A C -1.161 176.292 177.584 -0.219 0.000 1.059 212 A CA -0.673 51.172 52.037 -0.320 0.000 0.698 212 A CB 1.967 20.798 19.000 -0.282 0.000 1.289 212 A HN 0.713 nan 8.150 nan 0.000 0.404 213 M N 3.922 123.415 119.600 -0.179 0.000 2.321 213 M HA 0.702 5.183 4.480 0.001 0.000 0.315 213 M C -1.249 174.992 176.300 -0.099 0.000 1.052 213 M CA -0.597 54.616 55.300 -0.145 0.000 0.936 213 M CB 1.411 33.909 32.600 -0.170 0.000 1.639 213 M HN 0.998 nan 8.290 nan 0.000 0.433 214 M N 3.203 122.762 119.600 -0.068 0.000 2.622 214 M HA 0.888 5.369 4.480 0.001 0.000 0.276 214 M C -1.799 174.521 176.300 0.033 0.000 1.265 214 M CA -0.863 54.427 55.300 -0.016 0.000 0.850 214 M CB 2.063 34.669 32.600 0.009 0.000 1.720 214 M HN 0.592 nan 8.290 nan 0.000 0.465 215 A N 1.538 124.365 122.820 0.011 0.000 2.337 215 A HA 0.527 4.848 4.320 0.001 0.000 0.331 215 A C -0.535 177.018 177.584 -0.052 0.000 1.137 215 A CA -0.800 51.176 52.037 -0.101 0.000 0.807 215 A CB 1.023 19.990 19.000 -0.055 0.000 1.250 215 A HN 0.940 nan 8.150 nan 0.000 0.468 216 N N 1.147 119.799 118.700 -0.080 0.000 2.411 216 N HA -0.093 4.648 4.740 0.001 0.000 0.261 216 N C 0.841 176.412 175.510 0.102 0.000 1.248 216 N CA 0.562 53.616 53.050 0.007 0.000 0.885 216 N CB 0.939 39.407 38.487 -0.032 0.000 1.062 216 N HN 0.841 nan 8.380 nan 0.000 0.471 217 Q N 3.222 123.066 119.800 0.074 0.000 2.050 217 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 217 Q C 0.401 176.462 176.000 0.101 0.000 0.980 217 Q CA 1.549 57.402 55.803 0.083 0.000 0.840 217 Q CB 0.104 28.878 28.738 0.060 0.000 0.898 217 Q HN 0.629 nan 8.270 nan 0.000 0.424 218 D N -0.004 120.445 120.400 0.081 0.000 2.144 218 D HA -0.160 4.481 4.640 0.001 0.000 0.199 218 D C 1.589 177.926 176.300 0.061 0.000 0.984 218 D CA 0.976 55.013 54.000 0.062 0.000 0.834 218 D CB -0.394 40.440 40.800 0.055 0.000 0.955 218 D HN 0.324 nan 8.370 nan 0.000 0.465 219 F N 0.673 120.590 119.950 -0.055 0.000 2.075 219 F HA -0.263 4.265 4.527 0.001 0.000 0.297 219 F C 2.331 178.062 175.800 -0.115 0.000 1.113 219 F CA 1.198 59.131 58.000 -0.111 0.000 1.218 219 F CB -0.821 38.054 39.000 -0.207 0.000 0.984 219 F HN -0.039 nan 8.300 nan 0.000 0.472 220 Y N 1.333 121.304 120.300 -0.549 0.000 2.181 220 Y HA -0.182 4.369 4.550 0.002 0.000 0.288 220 Y C 2.331 178.008 175.900 -0.371 0.000 1.146 220 Y CA 2.332 60.072 58.100 -0.600 0.000 1.164 220 Y CB -0.595 37.722 38.460 -0.239 0.000 0.982 220 Y HN 0.260 nan 8.280 nan 0.000 0.515 221 E N -0.855 119.289 120.200 -0.093 0.000 2.268 221 E HA -0.099 4.251 4.350 0.001 0.000 0.195 221 E C 2.138 178.636 176.600 -0.170 0.000 0.995 221 E CA 0.654 56.996 56.400 -0.097 0.000 0.836 221 E CB -0.285 29.430 29.700 0.025 0.000 0.763 221 E HN 0.627 nan 8.360 nan 0.000 0.491 222 G N 0.659 109.337 108.800 -0.203 0.000 2.712 222 G HA2 0.011 3.971 3.960 0.001 0.000 0.212 222 G HA3 0.011 3.971 3.960 0.001 0.000 0.212 222 G C 0.662 175.434 174.900 -0.213 0.000 1.142 222 G CA -0.185 44.818 45.100 -0.162 0.000 0.789 222 G HN 0.007 nan 8.290 nan 0.000 0.535 223 L N 1.946 122.941 121.223 -0.380 0.000 2.452 223 L HA 0.250 4.591 4.340 0.001 0.000 0.267 223 L C 1.316 178.062 176.870 -0.206 0.000 1.188 223 L CA -0.613 54.032 54.840 -0.326 0.000 0.821 223 L CB 1.022 42.768 42.059 -0.522 0.000 1.102 223 L HN 0.201 nan 8.230 nan 0.000 0.470 224 S N 0.864 116.510 115.700 -0.089 0.000 2.580 224 S HA 0.021 4.492 4.470 0.001 0.000 0.266 224 S C 0.896 175.450 174.600 -0.076 0.000 1.354 224 S CA -0.581 57.590 58.200 -0.049 0.000 1.008 224 S CB 0.843 64.053 63.200 0.017 0.000 0.898 224 S HN 0.598 nan 8.310 nan 0.000 0.555 225 E N 1.249 121.420 120.200 -0.049 0.000 2.150 225 E HA -0.118 4.233 4.350 0.001 0.000 0.193 225 E C 1.833 178.429 176.600 -0.006 0.000 0.985 225 E CA 1.257 57.632 56.400 -0.043 0.000 0.814 225 E CB -0.404 29.285 29.700 -0.018 0.000 0.752 225 E HN 0.774 nan 8.360 nan 0.000 0.466 226 E N 0.960 121.172 120.200 0.022 0.000 2.031 226 E HA -0.146 4.205 4.350 0.001 0.000 0.193 226 E C 1.754 178.411 176.600 0.096 0.000 0.994 226 E CA 1.182 57.617 56.400 0.058 0.000 0.800 226 E CB -0.162 29.576 29.700 0.063 0.000 0.752 226 E HN 0.153 nan 8.360 nan 0.000 0.447 227 D N 0.141 120.606 120.400 0.109 0.000 2.178 227 D HA -0.114 4.527 4.640 0.001 0.000 0.202 227 D C 1.866 178.215 176.300 0.081 0.000 0.974 227 D CA 0.751 54.864 54.000 0.189 0.000 0.841 227 D CB -0.116 40.829 40.800 0.242 0.000 0.953 227 D HN 0.259 nan 8.370 nan 0.000 0.478 228 Q N -0.032 119.712 119.800 -0.093 0.000 2.084 228 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 228 Q C 2.055 178.099 176.000 0.072 0.000 0.978 228 Q CA 1.132 56.818 55.803 -0.196 0.000 0.844 228 Q CB -0.040 28.470 28.738 -0.380 0.000 0.898 228 Q HN 0.116 nan 8.270 nan 0.000 0.426 229 Q N 0.793 120.640 119.800 0.080 0.000 2.119 229 Q HA -0.139 4.202 4.340 0.001 0.000 0.201 229 Q C 1.827 177.920 176.000 0.156 0.000 0.972 229 Q CA 0.907 56.779 55.803 0.115 0.000 0.847 229 Q CB -0.248 28.541 28.738 0.087 0.000 0.903 229 Q HN 0.330 nan 8.270 nan 0.000 0.433 230 L N -0.673 120.666 121.223 0.193 0.000 2.012 230 L HA -0.134 4.207 4.340 0.001 0.000 0.210 230 L C 2.022 179.044 176.870 0.254 0.000 1.073 230 L CA 1.654 56.652 54.840 0.264 0.000 0.748 230 L CB -0.798 41.449 42.059 0.313 0.000 0.891 230 L HN 0.132 nan 8.230 nan 0.000 0.431 231 V N -0.314 119.780 119.914 0.300 0.000 2.343 231 V HA -0.272 3.849 4.120 0.001 0.000 0.247 231 V C 2.702 179.002 176.094 0.343 0.000 1.051 231 V CA 1.766 64.301 62.300 0.392 0.000 1.036 231 V CB -0.682 31.466 31.823 0.543 0.000 0.654 231 V HN 0.539 nan 8.190 nan 0.000 0.451 232 Q N -0.486 119.476 119.800 0.270 0.000 2.084 232 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 232 Q C 2.075 178.110 176.000 0.058 0.000 0.978 232 Q CA 1.603 57.515 55.803 0.182 0.000 0.844 232 Q CB -0.581 28.249 28.738 0.155 0.000 0.898 232 Q HN 0.607 nan 8.270 nan 0.000 0.426 233 D N 0.411 120.802 120.400 -0.016 0.000 2.117 233 D HA -0.079 4.562 4.640 0.001 0.000 0.197 233 D C 1.749 177.668 176.300 -0.633 0.000 0.987 233 D CA 1.328 55.181 54.000 -0.245 0.000 0.829 233 D CB -0.011 40.700 40.800 -0.149 0.000 0.961 233 D HN 0.221 nan 8.370 nan 0.000 0.460 234 A N 1.014 123.521 122.820 -0.521 0.000 1.902 234 A HA -0.056 4.265 4.320 0.001 0.000 0.217 234 A C 2.317 179.828 177.584 -0.121 0.000 1.181 234 A CA 2.196 53.911 52.037 -0.536 0.000 0.623 234 A CB -0.672 17.991 19.000 -0.562 0.000 0.818 234 A HN 0.234 nan 8.150 nan 0.000 0.443 235 A N 0.063 123.002 122.820 0.198 0.000 1.902 235 A HA -0.173 4.147 4.320 0.001 0.000 0.217 235 A C 1.753 179.398 177.584 0.100 0.000 1.181 235 A CA 1.916 54.128 52.037 0.292 0.000 0.623 235 A CB -0.585 18.623 19.000 0.347 0.000 0.818 235 A HN 0.458 nan 8.150 nan 0.000 0.443 236 D N 0.176 120.575 120.400 -0.002 0.000 2.117 236 D HA -0.051 4.590 4.640 0.001 0.000 0.197 236 D C 2.247 178.520 176.300 -0.045 0.000 0.987 236 D CA 1.588 55.576 54.000 -0.020 0.000 0.829 236 D CB -0.503 40.256 40.800 -0.068 0.000 0.961 236 D HN 0.417 nan 8.370 nan 0.000 0.460 237 A N 1.030 123.730 122.820 -0.199 0.000 1.877 237 A HA -0.055 4.266 4.320 0.001 0.000 0.216 237 A C 2.314 179.809 177.584 -0.149 0.000 1.186 237 A CA 2.340 54.270 52.037 -0.177 0.000 0.620 237 A CB -0.807 18.018 19.000 -0.292 0.000 0.822 237 A HN 0.237 nan 8.150 nan 0.000 0.443 238 A N -1.606 121.038 122.820 -0.293 0.000 1.902 238 A HA -0.116 4.205 4.320 0.001 0.000 0.217 238 A C 2.143 179.435 177.584 -0.488 0.000 1.181 238 A CA 1.660 53.337 52.037 -0.600 0.000 0.623 238 A CB -0.837 17.402 19.000 -1.269 0.000 0.818 238 A HN 0.729 nan 8.150 nan 0.000 0.443 239 Y N 1.126 121.252 120.300 -0.289 0.000 2.097 239 Y HA -0.258 4.293 4.550 0.001 0.000 0.282 239 Y C 1.960 177.843 175.900 -0.029 0.000 1.152 239 Y CA 2.215 60.321 58.100 0.009 0.000 1.136 239 Y CB -0.159 38.367 38.460 0.110 0.000 0.975 239 Y HN 0.351 nan 8.280 nan 0.000 0.498 240 D N -1.214 119.271 120.400 0.142 0.000 2.117 240 D HA -0.211 4.430 4.640 0.001 0.000 0.197 240 D C 1.973 178.265 176.300 -0.012 0.000 0.987 240 D CA 1.920 55.962 54.000 0.071 0.000 0.829 240 D CB -0.624 40.234 40.800 0.098 0.000 0.961 240 D HN 0.526 nan 8.370 nan 0.000 0.460 241 H N 0.073 119.080 119.070 -0.105 0.000 2.387 241 H HA -0.047 4.510 4.556 0.002 0.000 0.299 241 H C 1.727 176.992 175.328 -0.105 0.000 1.090 241 H CA 2.103 58.090 56.048 -0.101 0.000 1.332 241 H CB -0.038 29.646 29.762 -0.130 0.000 1.386 241 H HN -0.025 nan 8.280 nan 0.000 0.516 242 T N 0.884 115.348 114.554 -0.150 0.000 2.857 242 T HA -0.057 4.294 4.350 0.001 0.000 0.266 242 T C 1.968 176.558 174.700 -0.183 0.000 1.048 242 T CA 1.007 63.002 62.100 -0.174 0.000 1.139 242 T CB -0.034 68.725 68.868 -0.182 0.000 0.874 242 T HN 0.202 nan 8.240 nan 0.000 0.455 243 I N 1.648 122.049 120.570 -0.282 0.000 2.226 243 I HA -0.092 4.079 4.170 0.001 0.000 0.245 243 I C 2.571 178.605 176.117 -0.139 0.000 1.100 243 I CA 1.344 62.498 61.300 -0.244 0.000 1.374 243 I CB -1.191 36.627 38.000 -0.303 0.000 1.057 243 I HN 0.238 nan 8.210 nan 0.000 0.413 244 E N 0.495 120.613 120.200 -0.137 0.000 2.110 244 E HA -0.279 4.072 4.350 0.001 0.000 0.193 244 E C 2.275 178.798 176.600 -0.127 0.000 0.988 244 E CA 1.520 57.849 56.400 -0.118 0.000 0.804 244 E CB -0.397 29.229 29.700 -0.122 0.000 0.745 244 E HN 0.575 nan 8.360 nan 0.000 0.458 245 H N 0.351 119.262 119.070 -0.265 0.000 2.353 245 H HA -0.069 4.488 4.556 0.002 0.000 0.300 245 H C 2.012 177.249 175.328 -0.152 0.000 1.090 245 H CA 2.185 58.092 56.048 -0.234 0.000 1.327 245 H CB -0.301 29.293 29.762 -0.280 0.000 1.383 245 H HN 0.413 nan 8.280 nan 0.000 0.508 246 I N -1.658 118.808 120.570 -0.173 0.000 3.111 246 I HA 0.066 4.237 4.170 0.001 0.000 0.272 246 I C 0.121 176.174 176.117 -0.107 0.000 1.268 246 I CA 0.260 61.460 61.300 -0.167 0.000 1.467 246 I CB -0.169 37.809 38.000 -0.035 0.000 1.087 246 I HN -0.066 nan 8.210 nan 0.000 0.467 247 K N 2.720 123.062 120.400 -0.097 0.000 2.402 247 K HA 0.265 4.585 4.320 0.001 0.000 0.285 247 K C 1.110 177.668 176.600 -0.069 0.000 1.054 247 K CA 0.833 57.090 56.287 -0.051 0.000 1.001 247 K CB 0.352 32.827 32.500 -0.041 0.000 0.946 247 K HN 0.522 nan 8.250 nan 0.000 0.473 248 G N 2.487 111.267 108.800 -0.033 0.000 2.179 248 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 248 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 248 G C 0.569 175.438 174.900 -0.051 0.000 0.977 248 G CA 0.308 45.386 45.100 -0.035 0.000 0.641 248 G HN 0.567 nan 8.290 nan 0.000 0.533 249 L N 1.473 122.647 121.223 -0.082 0.000 2.056 249 L HA 0.259 4.599 4.340 0.001 0.000 0.207 249 L C 2.728 179.600 176.870 0.003 0.000 1.078 249 L CA 3.094 57.875 54.840 -0.099 0.000 0.749 249 L CB -0.752 41.182 42.059 -0.209 0.000 0.901 249 L HN 0.411 nan 8.230 nan 0.000 0.433 250 S N -0.791 114.929 115.700 0.034 0.000 2.368 250 S HA -0.204 4.267 4.470 0.001 0.000 0.225 250 S C 1.848 176.482 174.600 0.057 0.000 1.030 250 S CA 1.538 59.781 58.200 0.071 0.000 0.999 250 S CB -0.226 63.014 63.200 0.066 0.000 0.844 250 S HN 0.597 nan 8.310 nan 0.000 0.459 251 E N 1.192 121.408 120.200 0.026 0.000 2.077 251 E HA -0.104 4.247 4.350 0.001 0.000 0.193 251 E C 2.067 178.669 176.600 0.002 0.000 0.989 251 E CA 1.377 57.782 56.400 0.008 0.000 0.800 251 E CB -0.313 29.383 29.700 -0.007 0.000 0.746 251 E HN 0.712 nan 8.360 nan 0.000 0.452 252 E N 0.305 120.503 120.200 -0.003 0.000 2.077 252 E HA -0.182 4.169 4.350 0.001 0.000 0.193 252 E C 1.811 178.413 176.600 0.003 0.000 0.989 252 E CA 1.430 57.826 56.400 -0.007 0.000 0.800 252 E CB 0.020 29.709 29.700 -0.019 0.000 0.746 252 E HN 0.122 nan 8.360 nan 0.000 0.452 253 S N 0.832 116.547 115.700 0.026 0.000 2.368 253 S HA -0.162 4.309 4.470 0.001 0.000 0.225 253 S C 1.842 176.441 174.600 -0.002 0.000 1.030 253 S CA 0.978 59.200 58.200 0.036 0.000 0.999 253 S CB -0.292 62.966 63.200 0.097 0.000 0.844 253 S HN 0.260 nan 8.310 nan 0.000 0.459 254 L N 2.069 123.302 121.223 0.017 0.000 2.056 254 L HA -0.009 4.332 4.340 0.001 0.000 0.207 254 L C 2.212 179.061 176.870 -0.036 0.000 1.078 254 L CA 1.726 56.570 54.840 0.007 0.000 0.749 254 L CB -0.616 41.481 42.059 0.063 0.000 0.901 254 L HN 0.075 nan 8.230 nan 0.000 0.433 255 E N 0.082 120.264 120.200 -0.029 0.000 2.110 255 E HA -0.235 4.116 4.350 0.001 0.000 0.193 255 E C 2.186 178.751 176.600 -0.059 0.000 0.988 255 E CA 1.153 57.530 56.400 -0.038 0.000 0.804 255 E CB -0.071 29.613 29.700 -0.026 0.000 0.745 255 E HN 0.550 nan 8.360 nan 0.000 0.458 256 K N 0.251 120.614 120.400 -0.062 0.000 2.057 256 K HA -0.071 4.250 4.320 0.001 0.000 0.207 256 K C 2.314 178.807 176.600 -0.178 0.000 1.049 256 K CA 0.987 57.226 56.287 -0.080 0.000 0.931 256 K CB -0.156 32.315 32.500 -0.048 0.000 0.714 256 K HN 0.097 nan 8.250 nan 0.000 0.440 257 I N 1.319 121.726 120.570 -0.272 0.000 2.179 257 I HA -0.310 3.861 4.170 0.001 0.000 0.242 257 I C 2.124 178.030 176.117 -0.353 0.000 1.088 257 I CA 1.411 62.377 61.300 -0.557 0.000 1.357 257 I CB -0.181 37.512 38.000 -0.512 0.000 1.051 257 I HN 0.124 nan 8.210 nan 0.000 0.409 258 K N 0.792 121.085 120.400 -0.178 0.000 2.097 258 K HA -0.126 4.195 4.320 0.001 0.000 0.206 258 K C 2.225 178.781 176.600 -0.072 0.000 1.049 258 K CA 1.425 57.654 56.287 -0.096 0.000 0.933 258 K CB -0.243 32.224 32.500 -0.056 0.000 0.717 258 K HN 0.317 nan 8.250 nan 0.000 0.442 259 A N 1.236 124.011 122.820 -0.074 0.000 1.969 259 A HA -0.064 4.256 4.320 0.001 0.000 0.218 259 A C 2.250 179.817 177.584 -0.029 0.000 1.169 259 A CA 1.743 53.755 52.037 -0.042 0.000 0.635 259 A CB -0.409 18.571 19.000 -0.033 0.000 0.810 259 A HN 0.328 nan 8.150 nan 0.000 0.445 260 A N -1.706 121.080 122.820 -0.056 0.000 2.030 260 A HA 0.369 4.690 4.320 0.001 0.000 0.215 260 A C 1.232 178.862 177.584 0.078 0.000 1.164 260 A CA 1.167 53.216 52.037 0.020 0.000 0.697 260 A CB -0.140 18.895 19.000 0.059 0.000 0.827 260 A HN 0.613 nan 8.150 nan 0.000 0.457 261 S N -0.605 115.115 115.700 0.035 0.000 2.677 261 S HA 0.402 4.872 4.470 0.001 0.000 0.283 261 S C -0.747 173.878 174.600 0.042 0.000 1.159 261 S CA -0.665 57.589 58.200 0.089 0.000 1.001 261 S CB 1.098 64.425 63.200 0.211 0.000 1.032 261 S HN 0.211 nan 8.310 nan 0.000 0.487 262 D N 2.924 123.348 120.400 0.040 0.000 2.347 262 D HA 0.019 4.660 4.640 0.001 0.000 0.215 262 D C 1.182 177.501 176.300 0.031 0.000 0.976 262 D CA 0.746 54.761 54.000 0.026 0.000 0.884 262 D CB 0.342 41.154 40.800 0.021 0.000 0.915 262 D HN 0.744 nan 8.370 nan 0.000 0.526 263 E N 0.149 120.377 120.200 0.046 0.000 2.435 263 E HA 0.030 4.381 4.350 0.001 0.000 0.195 263 E C 0.362 176.990 176.600 0.048 0.000 1.029 263 E CA -0.029 56.397 56.400 0.042 0.000 0.865 263 E CB 0.875 30.601 29.700 0.043 0.000 0.833 263 E HN 0.024 nan 8.360 nan 0.000 0.510 264 V N 2.645 122.594 119.914 0.057 0.000 2.572 264 V HA 0.016 4.137 4.120 0.001 0.000 0.291 264 V C 0.630 176.748 176.094 0.040 0.000 1.039 264 V CA 0.247 62.581 62.300 0.057 0.000 1.055 264 V CB 1.003 32.854 31.823 0.047 0.000 0.969 264 V HN 0.218 nan 8.190 nan 0.000 0.482 265 T N 2.406 116.986 114.554 0.045 0.000 2.912 265 T HA 0.765 5.116 4.350 0.001 0.000 0.288 265 T C -0.872 173.868 174.700 0.067 0.000 1.030 265 T CA -0.755 61.371 62.100 0.044 0.000 1.020 265 T CB 1.842 70.730 68.868 0.034 0.000 1.056 265 T HN 0.296 nan 8.240 nan 0.000 0.480 266 V N 2.474 122.434 119.914 0.076 0.000 2.483 266 V HA 0.550 4.671 4.120 0.001 0.000 0.297 266 V C -0.131 176.030 176.094 0.112 0.000 1.027 266 V CA -0.654 61.726 62.300 0.134 0.000 0.855 266 V CB 1.907 33.810 31.823 0.134 0.000 0.995 266 V HN 1.163 nan 8.190 nan 0.000 0.424 267 T N 5.756 120.402 114.554 0.154 0.000 2.792 267 T HA 0.527 4.878 4.350 0.001 0.000 0.280 267 T C -0.252 174.557 174.700 0.181 0.000 0.990 267 T CA -0.595 61.575 62.100 0.116 0.000 0.960 267 T CB 0.906 69.820 68.868 0.076 0.000 0.939 267 T HN 0.529 nan 8.240 nan 0.000 0.439 268 R N 2.837 123.397 120.500 0.100 0.000 2.310 268 R HA 0.442 4.783 4.340 0.001 0.000 0.324 268 R C -0.368 175.978 176.300 0.077 0.000 0.955 268 R CA -0.746 55.406 56.100 0.088 0.000 0.830 268 R CB 1.343 31.616 30.300 -0.044 0.000 1.154 268 R HN 0.505 nan 8.270 nan 0.000 0.458 269 L N 3.903 125.189 121.223 0.106 0.000 2.453 269 L HA 0.056 4.397 4.340 0.001 0.000 0.272 269 L C 0.732 177.649 176.870 0.078 0.000 1.182 269 L CA -0.285 54.613 54.840 0.096 0.000 0.858 269 L CB 0.001 42.133 42.059 0.122 0.000 1.120 269 L HN 0.688 nan 8.230 nan 0.000 0.474 270 N N 1.120 119.856 118.700 0.060 0.000 2.366 270 N HA 0.052 4.793 4.740 0.001 0.000 0.277 270 N C 0.303 175.842 175.510 0.048 0.000 1.275 270 N CA -0.534 52.542 53.050 0.044 0.000 0.964 270 N CB 0.446 38.949 38.487 0.028 0.000 1.167 270 N HN 0.388 nan 8.380 nan 0.000 0.568 271 D N -0.938 119.482 120.400 0.034 0.000 2.144 271 D HA -0.158 4.483 4.640 0.001 0.000 0.200 271 D C 1.250 177.559 176.300 0.014 0.000 0.978 271 D CA 1.036 55.052 54.000 0.027 0.000 0.833 271 D CB -0.162 40.650 40.800 0.020 0.000 0.961 271 D HN 0.772 nan 8.370 nan 0.000 0.470 272 E N 0.677 120.884 120.200 0.011 0.000 2.072 272 E HA -0.187 4.164 4.350 0.001 0.000 0.191 272 E C 1.912 178.513 176.600 0.002 0.000 0.985 272 E CA 0.834 57.233 56.400 -0.001 0.000 0.801 272 E CB 0.154 29.852 29.700 -0.003 0.000 0.750 272 E HN 0.293 nan 8.360 nan 0.000 0.452 273 Q N 0.148 119.965 119.800 0.029 0.000 2.119 273 Q HA -0.126 4.215 4.340 0.001 0.000 0.201 273 Q C 2.314 178.393 176.000 0.132 0.000 0.972 273 Q CA 1.257 57.099 55.803 0.064 0.000 0.847 273 Q CB -0.032 28.764 28.738 0.095 0.000 0.903 273 Q HN 0.384 nan 8.270 nan 0.000 0.433 274 I N 0.651 121.284 120.570 0.105 0.000 2.226 274 I HA -0.292 3.879 4.170 0.001 0.000 0.245 274 I C 2.391 178.463 176.117 -0.075 0.000 1.100 274 I CA 0.916 62.261 61.300 0.073 0.000 1.374 274 I CB -0.204 37.819 38.000 0.038 0.000 1.057 274 I HN 0.247 nan 8.210 nan 0.000 0.413 275 Q N 0.500 120.257 119.800 -0.071 0.000 2.135 275 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 275 Q C 2.426 178.365 176.000 -0.102 0.000 0.981 275 Q CA 1.842 57.583 55.803 -0.104 0.000 0.856 275 Q CB -0.493 28.208 28.738 -0.062 0.000 0.902 275 Q HN 0.585 nan 8.270 nan 0.000 0.425 276 A N -0.254 122.507 122.820 -0.098 0.000 1.933 276 A HA -0.153 4.167 4.320 0.001 0.000 0.218 276 A C 1.842 179.286 177.584 -0.234 0.000 1.175 276 A CA 1.182 53.114 52.037 -0.175 0.000 0.628 276 A CB -0.686 18.168 19.000 -0.243 0.000 0.814 276 A HN 0.286 nan 8.150 nan 0.000 0.444 277 F N 0.045 119.913 119.950 -0.136 0.000 2.234 277 F HA 0.003 4.531 4.527 0.001 0.000 0.296 277 F C 2.276 178.056 175.800 -0.034 0.000 1.089 277 F CA 1.361 59.290 58.000 -0.118 0.000 1.343 277 F CB -0.076 38.808 39.000 -0.194 0.000 1.040 277 F HN 0.079 nan 8.300 nan 0.000 0.498 278 K N 0.427 120.730 120.400 -0.162 0.000 2.152 278 K HA -0.205 4.116 4.320 0.001 0.000 0.206 278 K C 1.748 178.357 176.600 0.015 0.000 1.048 278 K CA 1.530 57.692 56.287 -0.208 0.000 0.933 278 K CB -0.370 31.913 32.500 -0.361 0.000 0.721 278 K HN 0.392 nan 8.250 nan 0.000 0.447 279 E N 0.366 120.566 120.200 0.001 0.000 2.209 279 E HA -0.153 4.198 4.350 0.001 0.000 0.196 279 E C 1.732 178.374 176.600 0.070 0.000 0.993 279 E CA 0.773 57.184 56.400 0.019 0.000 0.819 279 E CB 0.120 29.811 29.700 -0.014 0.000 0.745 279 E HN 0.171 nan 8.360 nan 0.000 0.477 280 R N -0.086 120.501 120.500 0.145 0.000 2.299 280 R HA 0.134 4.475 4.340 0.001 0.000 0.197 280 R C 1.833 178.236 176.300 0.173 0.000 0.971 280 R CA 0.672 56.883 56.100 0.185 0.000 1.030 280 R CB -0.146 30.350 30.300 0.326 0.000 0.932 280 R HN 0.106 nan 8.270 nan 0.000 0.477 281 A N 2.298 125.239 122.820 0.201 0.000 1.897 281 A HA 0.003 4.324 4.320 0.001 0.000 0.215 281 A C -0.498 177.141 177.584 0.092 0.000 1.181 281 A CA 0.710 52.853 52.037 0.177 0.000 0.620 281 A CB -1.115 18.042 19.000 0.261 0.000 0.821 281 A HN 0.131 nan 8.150 nan 0.000 0.443 282 P HA -0.173 nan 4.420 nan 0.000 0.216 282 P C 1.337 178.661 177.300 0.041 0.000 1.150 282 P CA 1.165 64.296 63.100 0.051 0.000 0.843 282 P CB -0.044 31.683 31.700 0.043 0.000 0.787 283 Q N -0.892 118.930 119.800 0.037 0.000 2.297 283 Q HA -0.039 4.302 4.340 0.001 0.000 0.204 283 Q C 2.093 178.106 176.000 0.021 0.000 0.962 283 Q CA 0.921 56.739 55.803 0.026 0.000 0.879 283 Q CB -0.913 27.837 28.738 0.020 0.000 0.947 283 Q HN 0.198 nan 8.270 nan 0.000 0.462 284 V N 0.867 120.790 119.914 0.015 0.000 2.379 284 V HA -0.217 3.904 4.120 0.001 0.000 0.245 284 V C 2.308 178.431 176.094 0.048 0.000 1.044 284 V CA 1.865 64.169 62.300 0.007 0.000 1.036 284 V CB -0.461 31.340 31.823 -0.037 0.000 0.664 284 V HN 0.392 nan 8.190 nan 0.000 0.453 285 E N 0.043 120.270 120.200 0.045 0.000 2.077 285 E HA -0.252 4.099 4.350 0.001 0.000 0.193 285 E C 2.260 178.931 176.600 0.118 0.000 0.989 285 E CA 1.335 57.778 56.400 0.071 0.000 0.800 285 E CB -0.049 29.674 29.700 0.038 0.000 0.746 285 E HN 0.546 nan 8.360 nan 0.000 0.452 286 E N 0.790 121.032 120.200 0.070 0.000 2.049 286 E HA -0.235 4.116 4.350 0.001 0.000 0.198 286 E C 2.071 178.699 176.600 0.047 0.000 1.007 286 E CA 1.370 57.800 56.400 0.050 0.000 0.809 286 E CB -0.134 29.584 29.700 0.029 0.000 0.749 286 E HN 0.298 nan 8.360 nan 0.000 0.450 287 K N -0.187 120.244 120.400 0.052 0.000 2.097 287 K HA -0.153 4.167 4.320 0.001 0.000 0.206 287 K C 2.127 178.763 176.600 0.060 0.000 1.049 287 K CA 1.064 57.374 56.287 0.039 0.000 0.933 287 K CB -0.363 32.157 32.500 0.034 0.000 0.717 287 K HN 0.066 nan 8.250 nan 0.000 0.442 288 F N 2.115 122.046 119.950 -0.030 0.000 2.095 288 F HA -0.236 4.292 4.527 0.002 0.000 0.298 288 F C 1.844 177.623 175.800 -0.036 0.000 1.104 288 F CA 1.342 59.321 58.000 -0.035 0.000 1.232 288 F CB -0.068 38.900 39.000 -0.054 0.000 0.987 288 F HN -0.117 nan 8.300 nan 0.000 0.475 289 I N 0.527 121.042 120.570 -0.092 0.000 2.394 289 I HA -0.199 3.971 4.170 0.001 0.000 0.251 289 I C 2.120 178.129 176.117 -0.179 0.000 1.136 289 I CA 1.236 62.418 61.300 -0.196 0.000 1.425 289 I CB -1.505 36.474 38.000 -0.035 0.000 1.079 289 I HN 0.306 nan 8.210 nan 0.000 0.425 290 E N 0.291 120.427 120.200 -0.107 0.000 2.274 290 E HA -0.124 4.227 4.350 0.001 0.000 0.194 290 E C 2.199 178.731 176.600 -0.114 0.000 0.996 290 E CA 0.900 57.247 56.400 -0.087 0.000 0.840 290 E CB -0.062 29.610 29.700 -0.046 0.000 0.772 290 E HN 0.440 nan 8.360 nan 0.000 0.491 291 M N -0.273 119.231 119.600 -0.159 0.000 2.447 291 M HA -0.037 4.443 4.480 0.001 0.000 0.264 291 M C 1.787 177.954 176.300 -0.221 0.000 1.095 291 M CA 1.258 56.463 55.300 -0.160 0.000 1.125 291 M CB 0.365 32.886 32.600 -0.132 0.000 1.389 291 M HN 0.130 nan 8.290 nan 0.000 0.459 292 T N -3.859 110.485 114.554 -0.350 0.000 3.004 292 T HA 0.512 4.863 4.350 0.001 0.000 0.266 292 T C 1.018 175.573 174.700 -0.243 0.000 0.986 292 T CA 0.169 62.057 62.100 -0.353 0.000 0.902 292 T CB 0.338 68.815 68.868 -0.652 0.000 1.118 292 T HN 0.474 nan 8.240 nan 0.000 0.522 293 G N 2.199 110.878 108.800 -0.201 0.000 2.601 293 G HA2 -0.333 3.628 3.960 0.001 0.000 0.252 293 G HA3 -0.333 3.628 3.960 0.001 0.000 0.252 293 G C 0.475 175.308 174.900 -0.110 0.000 1.294 293 G CA 0.345 45.369 45.100 -0.126 0.000 0.912 293 G HN 0.454 nan 8.290 nan 0.000 0.574 294 E N -0.531 119.624 120.200 -0.074 0.000 2.160 294 E HA -0.209 4.142 4.350 0.001 0.000 0.195 294 E C 2.410 178.976 176.600 -0.057 0.000 0.991 294 E CA 1.750 58.117 56.400 -0.055 0.000 0.810 294 E CB -0.163 29.512 29.700 -0.040 0.000 0.742 294 E HN 0.573 nan 8.360 nan 0.000 0.466 295 Q N -0.441 119.318 119.800 -0.068 0.000 2.079 295 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 295 Q C 2.100 178.054 176.000 -0.077 0.000 0.974 295 Q CA 1.548 57.312 55.803 -0.065 0.000 0.840 295 Q CB -0.253 28.448 28.738 -0.062 0.000 0.898 295 Q HN 0.385 nan 8.270 nan 0.000 0.430 296 G N 0.322 109.043 108.800 -0.131 0.000 2.418 296 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 296 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 296 G C 1.321 176.213 174.900 -0.013 0.000 1.158 296 G CA 0.911 45.911 45.100 -0.166 0.000 0.771 296 G HN 0.316 nan 8.290 nan 0.000 0.545 297 Q N 0.592 120.371 119.800 -0.036 0.000 2.124 297 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 297 Q C 2.282 178.294 176.000 0.019 0.000 0.977 297 Q CA 2.014 57.824 55.803 0.013 0.000 0.850 297 Q CB -0.435 28.298 28.738 -0.008 0.000 0.901 297 Q HN 0.666 nan 8.270 nan 0.000 0.429 298 E N -0.904 119.293 120.200 -0.005 0.000 2.051 298 E HA -0.196 4.155 4.350 0.001 0.000 0.192 298 E C 1.845 178.443 176.600 -0.004 0.000 0.991 298 E CA 1.158 57.553 56.400 -0.008 0.000 0.799 298 E CB -0.202 29.484 29.700 -0.024 0.000 0.748 298 E HN 0.371 nan 8.360 nan 0.000 0.449 299 L N 0.723 121.937 121.223 -0.014 0.000 2.017 299 L HA -0.151 4.190 4.340 0.001 0.000 0.208 299 L C 2.292 179.182 176.870 0.033 0.000 1.073 299 L CA 1.374 56.194 54.840 -0.033 0.000 0.745 299 L CB -0.559 41.440 42.059 -0.100 0.000 0.894 299 L HN 0.259 nan 8.230 nan 0.000 0.432 300 L N 0.341 121.604 121.223 0.066 0.000 2.046 300 L HA -0.115 4.226 4.340 0.001 0.000 0.208 300 L C 2.422 179.338 176.870 0.076 0.000 1.077 300 L CA 2.497 57.363 54.840 0.043 0.000 0.747 300 L CB -1.460 40.653 42.059 0.089 0.000 0.896 300 L HN 0.495 nan 8.230 nan 0.000 0.432 301 D N -1.535 118.901 120.400 0.060 0.000 2.123 301 D HA -0.305 4.336 4.640 0.001 0.000 0.196 301 D C 2.023 178.361 176.300 0.062 0.000 0.992 301 D CA 1.456 55.487 54.000 0.052 0.000 0.833 301 D CB -0.552 40.266 40.800 0.030 0.000 0.954 301 D HN 0.533 nan 8.370 nan 0.000 0.455 302 Q N -1.268 118.567 119.800 0.059 0.000 2.079 302 Q HA 0.024 4.364 4.340 0.001 0.000 0.200 302 Q C 1.749 177.808 176.000 0.097 0.000 0.974 302 Q CA 1.297 57.128 55.803 0.048 0.000 0.840 302 Q CB -0.629 28.116 28.738 0.011 0.000 0.898 302 Q HN 0.668 nan 8.270 nan 0.000 0.430 303 F N 0.679 120.619 119.950 -0.017 0.000 2.095 303 F HA -0.193 4.335 4.527 0.001 0.000 0.298 303 F C 1.856 177.685 175.800 0.048 0.000 1.104 303 F CA 1.670 59.693 58.000 0.039 0.000 1.232 303 F CB 0.059 39.025 39.000 -0.057 0.000 0.987 303 F HN 0.032 nan 8.300 nan 0.000 0.475 304 K N -0.090 120.456 120.400 0.243 0.000 2.057 304 K HA -0.142 4.179 4.320 0.001 0.000 0.207 304 K C 2.274 178.917 176.600 0.073 0.000 1.049 304 K CA 1.058 57.424 56.287 0.131 0.000 0.931 304 K CB -0.521 32.034 32.500 0.092 0.000 0.714 304 K HN 0.330 nan 8.250 nan 0.000 0.440 305 A N 2.163 125.019 122.820 0.061 0.000 1.908 305 A HA -0.232 4.089 4.320 0.001 0.000 0.218 305 A C 1.650 179.250 177.584 0.027 0.000 1.181 305 A CA 2.040 54.097 52.037 0.033 0.000 0.627 305 A CB -0.467 18.545 19.000 0.020 0.000 0.818 305 A HN 0.206 nan 8.150 nan 0.000 0.445 306 D N -0.059 120.360 120.400 0.032 0.000 2.144 306 D HA -0.094 4.547 4.640 0.001 0.000 0.199 306 D C 1.945 178.311 176.300 0.110 0.000 0.984 306 D CA 1.033 55.050 54.000 0.030 0.000 0.834 306 D CB -0.321 40.455 40.800 -0.039 0.000 0.955 306 D HN 0.474 nan 8.370 nan 0.000 0.465 307 L N 0.586 121.856 121.223 0.079 0.000 2.093 307 L HA -0.113 4.228 4.340 0.001 0.000 0.208 307 L C 2.509 179.386 176.870 0.012 0.000 1.085 307 L CA 0.943 55.778 54.840 -0.008 0.000 0.755 307 L CB -0.275 41.712 42.059 -0.120 0.000 0.904 307 L HN -0.054 nan 8.230 nan 0.000 0.435 308 K N 0.422 120.835 120.400 0.021 0.000 2.063 308 K HA -0.209 4.112 4.320 0.001 0.000 0.208 308 K C 2.150 178.762 176.600 0.019 0.000 1.048 308 K CA 1.433 57.732 56.287 0.019 0.000 0.928 308 K CB -0.115 32.398 32.500 0.020 0.000 0.713 308 K HN 0.286 nan 8.250 nan 0.000 0.442 309 A N 1.020 123.852 122.820 0.020 0.000 1.978 309 A HA -0.075 4.246 4.320 0.001 0.000 0.220 309 A C 1.335 178.930 177.584 0.019 0.000 1.170 309 A CA 1.531 53.576 52.037 0.014 0.000 0.636 309 A CB -0.624 18.378 19.000 0.002 0.000 0.810 309 A HN 0.259 nan 8.150 nan 0.000 0.448 310 V N 0.000 119.933 119.914 0.032 0.000 2.409 310 V HA 0.000 4.121 4.120 0.001 0.000 0.244 310 V CA 0.000 62.321 62.300 0.035 0.000 1.235 310 V CB 0.000 31.861 31.823 0.064 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556