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 3ofl_1_C DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE LVQAG 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.637 177.584 0.088 0.000 1.274 20 A CA 0.000 52.066 52.037 0.047 0.000 0.836 20 A CB 0.000 19.030 19.000 0.050 0.000 0.831 21 V N 2.002 121.928 119.914 0.020 0.000 2.811 21 V HA 0.497 4.598 4.120 -0.033 0.000 0.302 21 V C 0.398 176.437 176.094 -0.092 0.000 1.063 21 V CA -0.122 62.191 62.300 0.022 0.000 1.088 21 V CB 1.414 33.158 31.823 -0.132 0.000 0.982 21 V HN 0.806 nan 8.190 nan 0.000 0.485 22 V N 2.630 122.567 119.914 0.039 0.000 2.823 22 V HA 0.388 4.488 4.120 -0.033 0.000 0.312 22 V C 0.063 176.158 176.094 0.003 0.000 1.072 22 V CA -1.105 61.151 62.300 -0.073 0.000 0.937 22 V CB 2.012 33.811 31.823 -0.040 0.000 1.013 22 V HN 0.850 nan 8.190 nan 0.000 0.430 23 N N 2.107 120.809 118.700 0.004 0.000 2.452 23 N HA -0.020 4.700 4.740 -0.033 0.000 0.266 23 N C 1.557 177.079 175.510 0.019 0.000 1.209 23 N CA 0.833 53.957 53.050 0.123 0.000 0.929 23 N CB 1.689 40.261 38.487 0.142 0.000 1.063 23 N HN 1.037 nan 8.380 nan 0.000 0.472 24 T N 0.355 114.891 114.554 -0.030 0.000 2.751 24 T HA -0.206 4.124 4.350 -0.033 0.000 0.268 24 T C 0.819 175.249 174.700 -0.450 0.000 1.045 24 T CA 1.320 63.147 62.100 -0.455 0.000 1.142 24 T CB -0.054 68.704 68.868 -0.184 0.000 0.851 24 T HN 0.456 nan 8.240 nan 0.000 0.474 25 D N 1.402 121.699 120.400 -0.171 0.000 2.403 25 D HA -0.022 4.598 4.640 -0.033 0.000 0.227 25 D C 1.015 177.267 176.300 -0.080 0.000 0.995 25 D CA 0.695 54.632 54.000 -0.106 0.000 0.928 25 D CB -0.177 40.605 40.800 -0.030 0.000 0.887 25 D HN 0.517 nan 8.370 nan 0.000 0.529 26 D N -1.076 119.269 120.400 -0.091 0.000 2.392 26 D HA -0.011 4.609 4.640 -0.033 0.000 0.206 26 D C 1.116 177.465 176.300 0.083 0.000 1.046 26 D CA 0.282 54.289 54.000 0.012 0.000 0.865 26 D CB 0.259 41.093 40.800 0.057 0.000 0.969 26 D HN 0.465 nan 8.370 nan 0.000 0.509 27 Y N -2.233 118.074 120.300 0.010 0.000 2.610 27 Y HA 0.477 5.007 4.550 -0.033 0.000 0.254 27 Y C -0.274 175.669 175.900 0.073 0.000 1.110 27 Y CA -0.497 57.617 58.100 0.024 0.000 1.238 27 Y CB 0.341 38.794 38.460 -0.011 0.000 1.322 27 Y HN -0.319 nan 8.280 nan 0.000 0.547 28 V N 2.414 122.250 119.914 -0.130 0.000 2.289 28 V HA 0.263 4.363 4.120 -0.033 0.000 0.272 28 V C -0.126 175.931 176.094 -0.062 0.000 1.026 28 V CA -0.603 61.653 62.300 -0.072 0.000 0.807 28 V CB 0.698 32.413 31.823 -0.180 0.000 1.044 28 V HN 0.356 nan 8.190 nan 0.000 0.443 29 T N 5.033 119.576 114.554 -0.019 0.000 2.834 29 T HA 0.350 4.680 4.350 -0.033 0.000 0.298 29 T C 0.368 175.043 174.700 -0.042 0.000 0.966 29 T CA -0.137 61.950 62.100 -0.021 0.000 1.141 29 T CB 0.498 69.365 68.868 -0.002 0.000 0.905 29 T HN 0.500 nan 8.240 nan 0.000 0.535 30 R N 1.594 122.072 120.500 -0.037 0.000 2.457 30 R HA 0.532 4.853 4.340 -0.033 0.000 0.284 30 R C 1.172 177.439 176.300 -0.055 0.000 1.024 30 R CA -0.684 55.385 56.100 -0.053 0.000 1.025 30 R CB 0.908 31.190 30.300 -0.029 0.000 1.063 30 R HN 0.807 nan 8.270 nan 0.000 0.493 31 T N -2.340 112.155 114.554 -0.098 0.000 2.898 31 T HA 0.206 4.536 4.350 -0.033 0.000 0.283 31 T C 0.858 175.478 174.700 -0.132 0.000 1.059 31 T CA -0.475 61.572 62.100 -0.089 0.000 0.958 31 T CB 0.967 69.780 68.868 -0.092 0.000 1.594 31 T HN 0.523 nan 8.240 nan 0.000 0.598 32 S N -1.059 114.582 115.700 -0.098 0.000 2.749 32 S HA 0.365 4.815 4.470 -0.033 0.000 0.246 32 S C -0.314 174.240 174.600 -0.076 0.000 1.023 32 S CA -0.603 57.574 58.200 -0.037 0.000 1.012 32 S CB -0.611 62.651 63.200 0.103 0.000 0.942 32 S HN 0.476 nan 8.310 nan 0.000 0.531 33 I N 2.828 123.278 120.570 -0.201 0.000 2.304 33 I HA 0.489 4.639 4.170 -0.033 0.000 0.291 33 I C -0.843 175.207 176.117 -0.112 0.000 1.018 33 I CA -0.566 60.720 61.300 -0.024 0.000 1.260 33 I CB 0.061 38.137 38.000 0.126 0.000 1.390 33 I HN 0.161 nan 8.210 nan 0.000 0.475 34 F N 5.827 125.906 119.950 0.216 0.000 2.522 34 F HA 0.604 5.111 4.527 -0.033 0.000 0.324 34 F C -0.360 175.548 175.800 0.180 0.000 1.077 34 F CA -0.677 57.451 58.000 0.213 0.000 0.944 34 F CB 1.289 40.322 39.000 0.054 0.000 1.175 34 F HN 0.201 nan 8.300 nan 0.000 0.468 35 Y N 0.414 120.840 120.300 0.210 0.000 2.598 35 Y HA 0.427 4.957 4.550 -0.033 0.000 0.340 35 Y C -0.435 175.389 175.900 -0.126 0.000 1.038 35 Y CA -1.012 57.138 58.100 0.084 0.000 1.100 35 Y CB 1.643 40.169 38.460 0.111 0.000 1.281 35 Y HN 0.498 nan 8.280 nan 0.000 0.488 36 H N 1.148 120.126 119.070 -0.153 0.000 2.529 36 H HA 0.852 5.388 4.556 -0.033 0.000 0.348 36 H C -1.848 173.156 175.328 -0.541 0.000 1.079 36 H CA -0.741 55.081 56.048 -0.377 0.000 1.198 36 H CB 1.548 31.058 29.762 -0.421 0.000 1.521 36 H HN 0.828 nan 8.280 nan 0.000 0.514 37 A N 2.933 125.249 122.820 -0.840 0.000 2.475 37 A HA 0.743 5.043 4.320 -0.033 0.000 0.301 37 A C -0.752 176.567 177.584 -0.441 0.000 1.059 37 A CA -0.170 51.544 52.037 -0.538 0.000 0.710 37 A CB 1.872 20.419 19.000 -0.756 0.000 1.288 37 A HN 0.878 nan 8.150 nan 0.000 0.408 38 G N 0.250 108.974 108.800 -0.126 0.000 2.746 38 G HA2 0.615 4.555 3.960 -0.033 0.000 0.297 38 G HA3 0.615 4.555 3.960 -0.033 0.000 0.297 38 G C -0.228 174.671 174.900 -0.000 0.000 1.426 38 G CA 0.248 45.311 45.100 -0.063 0.000 0.989 38 G HN 1.562 nan 8.290 nan 0.000 0.520 39 S N 0.366 116.044 115.700 -0.036 0.000 2.608 39 S HA 0.547 4.997 4.470 -0.033 0.000 0.261 39 S C 1.608 176.196 174.600 -0.020 0.000 1.314 39 S CA 0.514 58.691 58.200 -0.038 0.000 0.992 39 S CB 1.253 64.376 63.200 -0.129 0.000 0.935 39 S HN 1.488 nan 8.310 nan 0.000 0.564 40 S N 1.033 116.734 115.700 0.002 0.000 2.269 40 S HA 0.117 4.567 4.470 -0.033 0.000 0.167 40 S C 0.618 175.215 174.600 -0.005 0.000 1.319 40 S CA -0.054 58.159 58.200 0.021 0.000 2.086 40 S CB -0.478 62.748 63.200 0.044 0.000 0.582 40 S HN 0.944 nan 8.310 nan 0.000 0.360 41 R N 0.447 120.953 120.500 0.010 0.000 2.545 41 R HA 0.438 4.759 4.340 -0.033 0.000 0.289 41 R C -1.629 174.696 176.300 0.041 0.000 1.327 41 R CA -0.412 55.690 56.100 0.003 0.000 1.040 41 R CB 0.328 30.637 30.300 0.015 0.000 1.176 41 R HN 0.527 nan 8.270 nan 0.000 0.518 42 L N 4.847 126.072 121.223 0.002 0.000 2.410 42 L HA 0.350 4.670 4.340 -0.033 0.000 0.273 42 L C -0.345 176.655 176.870 0.216 0.000 1.152 42 L CA -0.252 54.642 54.840 0.090 0.000 0.855 42 L CB 0.703 42.586 42.059 -0.293 0.000 1.129 42 L HN 0.477 nan 8.230 nan 0.000 0.463 43 L N 2.969 124.417 121.223 0.374 0.000 2.465 43 L HA 0.785 5.105 4.340 -0.033 0.000 0.257 43 L C -0.719 176.347 176.870 0.327 0.000 0.988 43 L CA 0.088 55.107 54.840 0.298 0.000 0.827 43 L CB 2.664 44.816 42.059 0.154 0.000 1.397 43 L HN 0.597 nan 8.230 nan 0.000 0.410 44 T N 2.378 117.066 114.554 0.223 0.000 3.087 44 T HA 0.652 4.982 4.350 -0.033 0.000 0.351 44 T C -1.776 172.943 174.700 0.031 0.000 1.520 44 T CA 0.114 62.280 62.100 0.110 0.000 1.111 44 T CB 0.842 69.765 68.868 0.091 0.000 1.353 44 T HN 1.253 nan 8.240 nan 0.000 0.481 45 V N 1.354 121.264 119.914 -0.008 0.000 3.001 45 V HA 1.129 5.229 4.120 -0.033 0.000 0.314 45 V C 0.216 176.289 176.094 -0.035 0.000 1.099 45 V CA 0.133 62.412 62.300 -0.034 0.000 0.989 45 V CB 1.344 33.152 31.823 -0.025 0.000 1.040 45 V HN 1.541 nan 8.190 nan 0.000 0.434 46 G N 0.728 109.507 108.800 -0.036 0.000 2.340 46 G HA2 0.310 4.250 3.960 -0.033 0.000 0.299 46 G HA3 0.310 4.250 3.960 -0.033 0.000 0.299 46 G C -1.926 172.939 174.900 -0.058 0.000 1.291 46 G CA -0.260 44.816 45.100 -0.039 0.000 0.841 46 G HN 0.977 nan 8.290 nan 0.000 0.500 47 D N 0.402 120.742 120.400 -0.101 0.000 2.345 47 D HA 0.302 4.922 4.640 -0.033 0.000 0.247 47 D C -1.283 174.870 176.300 -0.244 0.000 1.108 47 D CA -1.500 52.367 54.000 -0.223 0.000 0.894 47 D CB 2.266 42.866 40.800 -0.333 0.000 1.203 47 D HN 0.058 nan 8.370 nan 0.000 0.430 48 P HA -0.012 nan 4.420 nan 0.000 0.245 48 P C 0.461 177.600 177.300 -0.269 0.000 1.206 48 P CA 0.640 63.529 63.100 -0.352 0.000 0.781 48 P CB 0.127 31.513 31.700 -0.523 0.000 0.994 49 Y N -0.346 119.831 120.300 -0.205 0.000 2.589 49 Y HA 0.270 4.800 4.550 -0.034 0.000 0.271 49 Y C 0.825 176.731 175.900 0.010 0.000 1.107 49 Y CA -0.732 57.297 58.100 -0.119 0.000 1.273 49 Y CB 0.488 38.867 38.460 -0.134 0.000 1.266 49 Y HN -0.186 nan 8.280 nan 0.000 0.504 50 F N -0.774 119.280 119.950 0.173 0.000 2.746 50 F HA 0.452 4.959 4.527 -0.033 0.000 0.311 50 F C -1.024 174.822 175.800 0.077 0.000 1.135 50 F CA -2.245 55.822 58.000 0.111 0.000 0.954 50 F CB 0.605 39.664 39.000 0.098 0.000 1.276 50 F HN -0.162 nan 8.300 nan 0.000 0.440 51 R N 1.180 121.855 120.500 0.292 0.000 2.491 51 R HA 0.663 4.984 4.340 -0.033 0.000 0.283 51 R C -1.437 175.039 176.300 0.294 0.000 1.072 51 R CA -0.653 55.562 56.100 0.192 0.000 1.048 51 R CB 0.995 31.365 30.300 0.117 0.000 0.983 51 R HN 0.535 nan 8.270 nan 0.000 0.450 52 V N 5.015 125.054 119.914 0.208 0.000 2.364 52 V HA 0.236 4.336 4.120 -0.033 0.000 0.272 52 V C -1.939 174.233 176.094 0.131 0.000 1.036 52 V CA -2.230 60.203 62.300 0.222 0.000 0.880 52 V CB 1.064 33.004 31.823 0.196 0.000 0.991 52 V HN 0.804 nan 8.190 nan 0.000 0.460 53 P HA 0.070 nan 4.420 nan 0.000 0.258 53 P C 0.265 177.600 177.300 0.058 0.000 1.187 53 P CA 0.412 63.553 63.100 0.069 0.000 0.767 53 P CB 0.325 32.057 31.700 0.054 0.000 0.770 54 A N 4.453 127.299 122.820 0.043 0.000 2.615 54 A HA 0.311 4.611 4.320 -0.033 0.000 0.230 54 A C 1.873 179.475 177.584 0.031 0.000 1.062 54 A CA 0.756 52.812 52.037 0.033 0.000 0.758 54 A CB -1.091 17.921 19.000 0.020 0.000 0.995 54 A HN 0.879 nan 8.150 nan 0.000 0.511 55 G N 0.714 109.530 108.800 0.027 0.000 2.249 55 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.269 55 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.269 55 G C 1.540 176.458 174.900 0.030 0.000 0.979 55 G CA 1.548 46.662 45.100 0.024 0.000 0.644 55 G HN 2.071 nan 8.290 nan 0.000 0.546 56 G N -0.233 108.591 108.800 0.040 0.000 2.462 56 G HA2 0.246 4.186 3.960 -0.033 0.000 0.220 56 G HA3 0.246 4.186 3.960 -0.033 0.000 0.220 56 G C 1.410 176.338 174.900 0.047 0.000 1.121 56 G CA 1.969 47.094 45.100 0.043 0.000 0.758 56 G HN 1.651 nan 8.290 nan 0.000 0.559 57 G N -0.725 108.107 108.800 0.053 0.000 2.453 57 G HA2 0.221 4.161 3.960 -0.033 0.000 0.184 57 G HA3 0.221 4.161 3.960 -0.033 0.000 0.184 57 G C 0.070 174.991 174.900 0.035 0.000 1.342 57 G CA 0.478 45.611 45.100 0.055 0.000 0.771 57 G HN 0.620 nan 8.290 nan 0.000 0.956 58 N N 0.182 118.899 118.700 0.030 0.000 2.504 58 N HA 0.168 4.888 4.740 -0.033 0.000 0.268 58 N C -1.021 174.496 175.510 0.010 0.000 1.184 58 N CA -0.689 52.367 53.050 0.011 0.000 0.875 58 N CB 1.897 40.380 38.487 -0.006 0.000 1.630 58 N HN 0.065 nan 8.380 nan 0.000 0.486 59 K N 1.303 121.705 120.400 0.004 0.000 2.550 59 K HA -0.131 4.169 4.320 -0.033 0.000 0.280 59 K C -0.373 176.228 176.600 0.002 0.000 0.987 59 K CA 0.522 56.811 56.287 0.003 0.000 1.048 59 K CB 0.174 32.673 32.500 -0.001 0.000 0.879 59 K HN 0.734 nan 8.250 nan 0.000 0.491 60 Q N 1.796 121.598 119.800 0.004 0.000 3.166 60 Q HA -0.166 4.154 4.340 -0.033 0.000 0.025 60 Q C -1.609 174.396 176.000 0.007 0.000 1.692 60 Q CA 1.395 57.199 55.803 0.002 0.000 0.233 60 Q CB -0.203 28.532 28.738 -0.005 0.000 1.400 60 Q HN 0.836 nan 8.270 nan 0.000 0.320 61 D N 2.256 122.659 120.400 0.006 0.000 2.304 61 D HA 0.322 4.942 4.640 -0.033 0.000 0.247 61 D C 0.238 176.542 176.300 0.008 0.000 1.089 61 D CA -0.115 53.894 54.000 0.014 0.000 0.910 61 D CB 0.504 41.311 40.800 0.011 0.000 1.199 61 D HN 0.357 nan 8.370 nan 0.000 0.426 62 I N 2.942 123.524 120.570 0.021 0.000 2.347 62 I HA 0.220 4.370 4.170 -0.033 0.000 0.283 62 I C -2.272 173.848 176.117 0.005 0.000 1.058 62 I CA -2.492 58.813 61.300 0.007 0.000 1.202 62 I CB 0.236 38.246 38.000 0.016 0.000 1.386 62 I HN -0.121 nan 8.210 nan 0.000 0.475 63 P HA -0.036 nan 4.420 nan 0.000 0.266 63 P C -0.034 177.260 177.300 -0.010 0.000 1.193 63 P CA -0.073 63.017 63.100 -0.017 0.000 0.770 63 P CB 0.655 32.326 31.700 -0.049 0.000 0.836 64 K N 2.783 123.190 120.400 0.011 0.000 2.292 64 K HA 0.274 4.575 4.320 -0.033 0.000 0.290 64 K C -1.283 175.337 176.600 0.033 0.000 1.083 64 K CA -0.348 55.952 56.287 0.021 0.000 0.918 64 K CB -0.047 32.495 32.500 0.070 0.000 1.089 64 K HN 0.162 nan 8.250 nan 0.000 0.473 65 V N 3.410 123.341 119.914 0.029 0.000 2.378 65 V HA 0.280 4.380 4.120 -0.033 0.000 0.288 65 V C -0.337 175.858 176.094 0.169 0.000 1.016 65 V CA -0.686 61.656 62.300 0.069 0.000 0.840 65 V CB 1.205 33.038 31.823 0.017 0.000 0.994 65 V HN 0.791 nan 8.190 nan 0.000 0.431 66 S N 3.141 118.976 115.700 0.224 0.000 2.634 66 S HA 0.779 5.229 4.470 -0.033 0.000 0.296 66 S C 0.978 175.759 174.600 0.302 0.000 1.104 66 S CA 0.236 58.622 58.200 0.311 0.000 0.920 66 S CB 2.182 65.551 63.200 0.282 0.000 1.111 66 S HN 0.885 nan 8.310 nan 0.000 0.493 67 A N 1.529 124.467 122.820 0.197 0.000 2.072 67 A HA 0.235 4.535 4.320 -0.033 0.000 0.216 67 A C 0.216 177.661 177.584 -0.232 0.000 1.156 67 A CA 0.664 52.694 52.037 -0.012 0.000 0.701 67 A CB -0.462 18.359 19.000 -0.299 0.000 0.816 67 A HN 0.787 nan 8.150 nan 0.000 0.458 68 Y N 1.318 121.716 120.300 0.164 0.000 2.928 68 Y HA 0.351 4.879 4.550 -0.036 0.000 0.390 68 Y C 0.348 176.285 175.900 0.061 0.000 1.101 68 Y CA -0.318 57.842 58.100 0.100 0.000 1.777 68 Y CB -0.267 38.257 38.460 0.106 0.000 1.720 68 Y HN 0.523 nan 8.280 nan 0.000 0.484 69 Q N -1.765 118.109 119.800 0.122 0.000 2.309 69 Q HA 0.398 4.718 4.340 -0.033 0.000 0.273 69 Q C -1.496 174.559 176.000 0.091 0.000 1.040 69 Q CA -1.257 54.624 55.803 0.131 0.000 0.834 69 Q CB 1.343 30.186 28.738 0.174 0.000 1.345 69 Q HN 0.206 nan 8.270 nan 0.000 0.414 70 Y N 0.966 121.317 120.300 0.085 0.000 2.683 70 Y HA 0.116 4.648 4.550 -0.031 0.000 0.340 70 Y C 0.499 176.392 175.900 -0.011 0.000 1.245 70 Y CA 0.144 58.273 58.100 0.048 0.000 1.485 70 Y CB 0.636 39.116 38.460 0.033 0.000 1.328 70 Y HN 0.323 nan 8.280 nan 0.000 0.603 71 R N 2.038 122.575 120.500 0.061 0.000 2.409 71 R HA 0.476 4.796 4.340 -0.033 0.000 0.313 71 R C -1.763 174.323 176.300 -0.356 0.000 0.953 71 R CA -0.753 55.191 56.100 -0.259 0.000 0.849 71 R CB 1.490 31.487 30.300 -0.505 0.000 1.171 71 R HN 0.420 nan 8.270 nan 0.000 0.458 72 V N 5.377 125.107 119.914 -0.307 0.000 2.350 72 V HA 0.438 4.539 4.120 -0.033 0.000 0.285 72 V C -0.435 175.512 176.094 -0.245 0.000 1.014 72 V CA -0.710 61.501 62.300 -0.148 0.000 0.831 72 V CB 0.969 32.884 31.823 0.154 0.000 1.000 72 V HN 0.477 nan 8.190 nan 0.000 0.433 73 F N 3.310 123.251 119.950 -0.013 0.000 2.404 73 F HA 0.590 5.097 4.527 -0.034 0.000 0.339 73 F C 0.698 176.344 175.800 -0.256 0.000 1.105 73 F CA -0.618 57.324 58.000 -0.096 0.000 1.087 73 F CB 1.299 40.176 39.000 -0.206 0.000 1.143 73 F HN 0.310 nan 8.300 nan 0.000 0.491 74 R N 3.132 123.542 120.500 -0.151 0.000 2.278 74 R HA 0.486 4.807 4.340 -0.033 0.000 0.322 74 R C -1.621 174.478 176.300 -0.334 0.000 1.058 74 R CA -0.386 55.359 56.100 -0.592 0.000 0.991 74 R CB 0.629 30.574 30.300 -0.591 0.000 1.140 74 R HN 0.586 nan 8.270 nan 0.000 0.518 75 V N 4.263 123.969 119.914 -0.346 0.000 2.508 75 V HA 0.055 4.155 4.120 -0.033 0.000 0.281 75 V C 0.173 176.114 176.094 -0.255 0.000 1.041 75 V CA -0.144 62.011 62.300 -0.241 0.000 1.016 75 V CB 1.250 32.897 31.823 -0.293 0.000 0.984 75 V HN 0.642 nan 8.190 nan 0.000 0.478 76 Q N 4.993 124.692 119.800 -0.168 0.000 2.368 76 Q HA 0.528 4.848 4.340 -0.033 0.000 0.256 76 Q C -0.871 175.031 176.000 -0.163 0.000 0.980 76 Q CA -0.047 55.672 55.803 -0.140 0.000 0.887 76 Q CB 0.999 29.692 28.738 -0.076 0.000 1.221 76 Q HN 0.703 nan 8.270 nan 0.000 0.458 77 L N 5.229 126.318 121.223 -0.223 0.000 2.416 77 L HA 0.670 4.991 4.340 -0.033 0.000 0.262 77 L C -1.885 174.787 176.870 -0.329 0.000 1.093 77 L CA -2.255 52.367 54.840 -0.363 0.000 0.801 77 L CB 0.894 42.638 42.059 -0.524 0.000 1.191 77 L HN 0.569 nan 8.230 nan 0.000 0.459 78 P HA 0.033 nan 4.420 nan 0.000 0.282 78 P C -1.176 175.967 177.300 -0.261 0.000 1.249 78 P CA -0.409 62.423 63.100 -0.447 0.000 0.806 78 P CB 1.019 32.227 31.700 -0.820 0.000 0.984 79 D N 4.158 124.458 120.400 -0.167 0.000 2.382 79 D HA 0.009 4.629 4.640 -0.033 0.000 0.259 79 D C -1.020 175.152 176.300 -0.214 0.000 1.224 79 D CA -1.818 52.108 54.000 -0.124 0.000 0.894 79 D CB 0.718 41.498 40.800 -0.034 0.000 1.127 79 D HN 0.226 nan 8.370 nan 0.000 0.487 80 P HA -0.144 nan 4.420 nan 0.000 0.222 80 P C 0.734 177.843 177.300 -0.318 0.000 1.147 80 P CA 0.765 63.487 63.100 -0.630 0.000 0.790 80 P CB 0.580 31.502 31.700 -1.297 0.000 0.780 81 N N 1.105 119.666 118.700 -0.233 0.000 2.148 81 N HA -0.058 4.662 4.740 -0.033 0.000 0.186 81 N C 1.246 176.753 175.510 -0.006 0.000 1.031 81 N CA 1.072 54.043 53.050 -0.132 0.000 0.848 81 N CB -0.406 38.017 38.487 -0.106 0.000 1.005 81 N HN 0.306 nan 8.380 nan 0.000 0.427 82 K N 0.238 120.652 120.400 0.023 0.000 2.665 82 K HA 0.089 4.389 4.320 -0.033 0.000 0.214 82 K C -0.497 176.182 176.600 0.131 0.000 1.032 82 K CA -0.153 56.170 56.287 0.061 0.000 1.198 82 K CB -0.227 32.304 32.500 0.052 0.000 0.941 82 K HN 0.032 nan 8.250 nan 0.000 0.491 83 F N 0.734 120.636 119.950 -0.079 0.000 2.469 83 F HA 0.429 4.937 4.527 -0.033 0.000 0.332 83 F C 0.447 176.229 175.800 -0.031 0.000 1.103 83 F CA -1.422 56.538 58.000 -0.067 0.000 0.979 83 F CB 1.245 40.172 39.000 -0.122 0.000 1.137 83 F HN 0.004 nan 8.300 nan 0.000 0.463 84 G N 6.832 115.318 108.800 -0.523 0.000 2.334 84 G HA2 0.394 4.334 3.960 -0.033 0.000 0.261 84 G HA3 0.394 4.334 3.960 -0.033 0.000 0.261 84 G C -0.681 173.906 174.900 -0.521 0.000 1.257 84 G CA -0.439 44.407 45.100 -0.422 0.000 0.935 84 G HN 0.696 nan 8.290 nan 0.000 0.480 85 L N 4.104 125.209 121.223 -0.197 0.000 2.375 85 L HA 0.346 4.666 4.340 -0.033 0.000 0.268 85 L C -0.691 176.177 176.870 -0.005 0.000 1.058 85 L CA -1.955 52.853 54.840 -0.054 0.000 0.803 85 L CB 2.098 44.166 42.059 0.014 0.000 1.212 85 L HN 0.404 nan 8.230 nan 0.000 0.451 86 P HA -0.093 nan 4.420 nan 0.000 0.231 86 P C -0.529 176.791 177.300 0.033 0.000 1.158 86 P CA 1.055 64.184 63.100 0.047 0.000 0.763 86 P CB 0.117 31.856 31.700 0.064 0.000 0.805 87 D N -2.304 118.119 120.400 0.038 0.000 2.530 87 D HA 0.069 4.689 4.640 -0.033 0.000 0.193 87 D C -0.677 175.655 176.300 0.053 0.000 1.243 87 D CA -0.319 53.702 54.000 0.036 0.000 0.803 87 D CB 0.021 40.845 40.800 0.039 0.000 1.955 87 D HN -0.388 nan 8.370 nan 0.000 0.529 88 T N 1.704 116.290 114.554 0.053 0.000 3.287 88 T HA 0.232 4.562 4.350 -0.033 0.000 0.253 88 T C 0.836 175.599 174.700 0.105 0.000 0.975 88 T CA 0.388 62.550 62.100 0.103 0.000 0.912 88 T CB -0.201 68.714 68.868 0.078 0.000 1.071 88 T HN 0.384 nan 8.240 nan 0.000 0.578 89 S N 0.050 115.801 115.700 0.085 0.000 2.711 89 S HA 0.262 4.712 4.470 -0.033 0.000 0.247 89 S C 1.189 175.841 174.600 0.086 0.000 1.079 89 S CA -0.516 57.718 58.200 0.055 0.000 1.050 89 S CB -0.263 62.950 63.200 0.021 0.000 0.885 89 S HN 0.258 nan 8.310 nan 0.000 0.498 90 I N 1.317 121.980 120.570 0.156 0.000 3.226 90 I HA 0.243 4.393 4.170 -0.033 0.000 0.277 90 I C 0.827 177.060 176.117 0.195 0.000 1.243 90 I CA 0.420 61.792 61.300 0.121 0.000 1.459 90 I CB -1.264 36.769 38.000 0.054 0.000 1.093 90 I HN 0.717 nan 8.210 nan 0.000 0.453 91 Y N -0.644 119.622 120.300 -0.058 0.000 2.853 91 Y HA 0.528 5.058 4.550 -0.033 0.000 0.326 91 Y C -0.871 174.990 175.900 -0.066 0.000 1.384 91 Y CA -1.616 56.442 58.100 -0.070 0.000 1.077 91 Y CB 1.037 39.436 38.460 -0.102 0.000 1.395 91 Y HN -0.100 nan 8.280 nan 0.000 0.451 92 N N 2.630 121.081 118.700 -0.414 0.000 2.564 92 N HA 0.386 5.106 4.740 -0.033 0.000 0.248 92 N C -2.322 172.774 175.510 -0.690 0.000 0.986 92 N CA -2.863 49.882 53.050 -0.508 0.000 0.921 92 N CB 1.668 40.020 38.487 -0.225 0.000 1.136 92 N HN 0.406 nan 8.380 nan 0.000 0.509 93 P HA -0.127 nan 4.420 nan 0.000 0.231 93 P C 0.126 177.261 177.300 -0.276 0.000 1.154 93 P CA 0.982 63.713 63.100 -0.615 0.000 0.762 93 P CB 0.537 31.960 31.700 -0.462 0.000 0.790 94 E N -1.063 118.992 120.200 -0.242 0.000 2.166 94 E HA -0.002 4.328 4.350 -0.033 0.000 0.192 94 E C 1.604 178.143 176.600 -0.103 0.000 0.967 94 E CA 1.084 57.401 56.400 -0.138 0.000 0.840 94 E CB -0.464 29.167 29.700 -0.116 0.000 0.795 94 E HN 0.152 nan 8.360 nan 0.000 0.470 95 T N 0.392 114.880 114.554 -0.111 0.000 3.040 95 T HA 0.078 4.408 4.350 -0.033 0.000 0.266 95 T C -0.041 174.626 174.700 -0.054 0.000 1.005 95 T CA -0.187 61.874 62.100 -0.066 0.000 0.906 95 T CB 0.281 69.120 68.868 -0.049 0.000 1.082 95 T HN 0.158 nan 8.240 nan 0.000 0.531 96 Q N -0.100 119.658 119.800 -0.069 0.000 2.565 96 Q HA 0.661 4.981 4.340 -0.033 0.000 0.294 96 Q C -1.446 174.522 176.000 -0.053 0.000 1.005 96 Q CA -1.328 54.453 55.803 -0.037 0.000 0.771 96 Q CB 1.536 30.299 28.738 0.042 0.000 1.486 96 Q HN -0.081 nan 8.270 nan 0.000 0.422 97 R N 0.218 120.572 120.500 -0.244 0.000 2.867 97 R HA 0.660 4.980 4.340 -0.033 0.000 0.268 97 R C -0.929 175.068 176.300 -0.505 0.000 1.014 97 R CA -0.879 54.897 56.100 -0.540 0.000 0.946 97 R CB 1.602 31.023 30.300 -1.465 0.000 1.208 97 R HN 0.653 nan 8.270 nan 0.000 0.477 98 L N 0.821 121.686 121.223 -0.596 0.000 2.334 98 L HA 0.711 5.031 4.340 -0.033 0.000 0.273 98 L C -0.426 176.186 176.870 -0.429 0.000 1.013 98 L CA -1.040 53.459 54.840 -0.568 0.000 0.816 98 L CB 1.981 43.582 42.059 -0.763 0.000 1.278 98 L HN 0.152 nan 8.230 nan 0.000 0.431 99 V N -0.384 119.292 119.914 -0.396 0.000 3.007 99 V HA 0.380 4.480 4.120 -0.033 0.000 0.311 99 V C -1.352 174.533 176.094 -0.348 0.000 1.120 99 V CA -0.874 61.253 62.300 -0.289 0.000 0.980 99 V CB 2.171 33.893 31.823 -0.168 0.000 1.033 99 V HN 0.650 nan 8.190 nan 0.000 0.429 100 W N 1.623 122.799 121.300 -0.207 0.000 2.361 100 W HA 0.723 5.363 4.660 -0.033 0.000 0.309 100 W C 0.165 176.603 176.519 -0.135 0.000 1.122 100 W CA -0.418 56.807 57.345 -0.200 0.000 1.208 100 W CB 1.615 30.863 29.460 -0.352 0.000 1.246 100 W HN 0.730 nan 8.180 nan 0.000 0.490 101 A N 3.661 126.635 122.820 0.257 0.000 2.303 101 A HA 0.478 4.778 4.320 -0.033 0.000 0.320 101 A C -0.740 176.966 177.584 0.204 0.000 1.192 101 A CA -0.635 51.462 52.037 0.100 0.000 0.821 101 A CB 0.674 19.668 19.000 -0.010 0.000 1.188 101 A HN 0.753 nan 8.150 nan 0.000 0.492 102 C N 2.437 121.798 119.300 0.101 0.000 2.637 102 C HA 0.534 4.974 4.460 -0.033 0.000 0.418 102 C C 1.341 176.302 174.990 -0.049 0.000 1.319 102 C CA 0.740 59.766 59.018 0.013 0.000 1.949 102 C CB -0.087 27.634 27.740 -0.031 0.000 2.639 102 C HN 1.067 nan 8.230 nan 0.000 0.594 103 A N 3.750 126.533 122.820 -0.062 0.000 2.263 103 A HA 0.632 4.932 4.320 -0.033 0.000 0.200 103 A C 0.612 178.271 177.584 0.125 0.000 1.428 103 A CA 0.643 52.720 52.037 0.067 0.000 1.050 103 A CB -0.049 19.054 19.000 0.172 0.000 1.226 103 A HN 1.397 nan 8.150 nan 0.000 0.501 104 G N -0.732 108.043 108.800 -0.040 0.000 2.733 104 G HA2 0.555 4.495 3.960 -0.033 0.000 0.297 104 G HA3 0.555 4.495 3.960 -0.033 0.000 0.297 104 G C -1.630 173.116 174.900 -0.257 0.000 1.422 104 G CA -0.282 44.815 45.100 -0.005 0.000 0.942 104 G HN 0.576 nan 8.290 nan 0.000 0.510 105 V N 0.199 119.893 119.914 -0.367 0.000 3.087 105 V HA 0.776 4.876 4.120 -0.033 0.000 0.306 105 V C -0.817 175.022 176.094 -0.425 0.000 1.187 105 V CA -0.852 61.186 62.300 -0.436 0.000 0.999 105 V CB 2.310 33.946 31.823 -0.312 0.000 1.049 105 V HN 0.944 nan 8.190 nan 0.000 0.431 106 E N 2.457 122.372 120.200 -0.475 0.000 2.448 106 E HA 0.485 4.815 4.350 -0.033 0.000 0.288 106 E C -1.901 174.522 176.600 -0.296 0.000 0.936 106 E CA -0.577 55.634 56.400 -0.316 0.000 0.809 106 E CB 1.267 30.777 29.700 -0.315 0.000 1.408 106 E HN 0.595 nan 8.360 nan 0.000 0.393 107 I N 3.397 123.893 120.570 -0.123 0.000 2.337 107 I HA 0.351 4.501 4.170 -0.033 0.000 0.291 107 I C 0.859 176.889 176.117 -0.145 0.000 1.046 107 I CA 0.125 61.325 61.300 -0.167 0.000 1.324 107 I CB 1.479 39.401 38.000 -0.130 0.000 1.409 107 I HN 0.486 nan 8.210 nan 0.000 0.494 108 G N 6.294 114.977 108.800 -0.194 0.000 2.367 108 G HA2 0.632 4.572 3.960 -0.033 0.000 0.314 108 G HA3 0.632 4.572 3.960 -0.033 0.000 0.314 108 G C -0.339 174.417 174.900 -0.240 0.000 1.130 108 G CA -0.676 44.326 45.100 -0.164 0.000 0.864 108 G HN 0.331 nan 8.290 nan 0.000 0.486 109 R N 1.050 121.420 120.500 -0.216 0.000 2.494 109 R HA 0.453 4.773 4.340 -0.033 0.000 0.305 109 R C 0.919 177.103 176.300 -0.193 0.000 0.959 109 R CA -0.384 55.530 56.100 -0.310 0.000 0.864 109 R CB 1.757 31.896 30.300 -0.267 0.000 1.159 109 R HN 0.614 nan 8.270 nan 0.000 0.446 110 G N 1.844 110.519 108.800 -0.208 0.000 2.648 110 G HA2 -0.086 3.854 3.960 -0.033 0.000 0.217 110 G HA3 -0.086 3.854 3.960 -0.033 0.000 0.217 110 G C 0.003 174.853 174.900 -0.082 0.000 1.386 110 G CA 0.006 45.034 45.100 -0.120 0.000 0.920 110 G HN 0.396 nan 8.290 nan 0.000 0.540 111 Q N 1.361 121.118 119.800 -0.072 0.000 2.560 111 Q HA 0.021 4.341 4.340 -0.033 0.000 0.303 111 Q C -1.998 173.990 176.000 -0.021 0.000 1.230 111 Q CA -0.225 55.557 55.803 -0.034 0.000 1.023 111 Q CB -0.420 28.308 28.738 -0.016 0.000 1.317 111 Q HN 0.324 nan 8.270 nan 0.000 0.482 112 P HA 0.183 nan 4.420 nan 0.000 0.279 112 P C -0.451 176.858 177.300 0.015 0.000 1.252 112 P CA -0.636 62.467 63.100 0.005 0.000 0.811 112 P CB 0.638 32.342 31.700 0.008 0.000 1.035 113 L N 1.059 122.292 121.223 0.018 0.000 2.499 113 L HA 0.439 4.759 4.340 -0.033 0.000 0.281 113 L C 1.378 178.266 176.870 0.029 0.000 1.234 113 L CA 1.739 56.595 54.840 0.026 0.000 0.839 113 L CB -0.726 41.350 42.059 0.027 0.000 1.104 113 L HN 0.784 nan 8.230 nan 0.000 0.500 114 G N 0.744 109.564 108.800 0.033 0.000 2.489 114 G HA2 0.556 4.496 3.960 -0.033 0.000 0.291 114 G HA3 0.556 4.496 3.960 -0.033 0.000 0.291 114 G C -1.719 173.202 174.900 0.036 0.000 1.487 114 G CA -0.152 44.967 45.100 0.032 0.000 0.795 114 G HN 0.669 nan 8.290 nan 0.000 0.513 115 V N -1.531 118.406 119.914 0.038 0.000 2.628 115 V HA 1.034 5.134 4.120 -0.033 0.000 0.306 115 V C 0.332 176.448 176.094 0.037 0.000 1.045 115 V CA -0.205 62.126 62.300 0.052 0.000 0.905 115 V CB 1.468 33.326 31.823 0.059 0.000 0.997 115 V HN 1.821 nan 8.190 nan 0.000 0.436 116 G N 3.218 112.051 108.800 0.055 0.000 2.682 116 G HA2 0.669 4.610 3.960 -0.033 0.000 0.300 116 G HA3 0.669 4.610 3.960 -0.033 0.000 0.300 116 G C -1.246 173.684 174.900 0.049 0.000 1.391 116 G CA -0.974 44.145 45.100 0.033 0.000 0.990 116 G HN 0.851 nan 8.290 nan 0.000 0.501 117 L N 0.582 121.817 121.223 0.020 0.000 2.416 117 L HA 0.731 5.051 4.340 -0.033 0.000 0.262 117 L C 0.302 177.166 176.870 -0.011 0.000 1.093 117 L CA -0.725 54.088 54.840 -0.045 0.000 0.801 117 L CB 1.846 43.876 42.059 -0.049 0.000 1.191 117 L HN 0.442 nan 8.230 nan 0.000 0.459 118 S N -0.554 115.020 115.700 -0.209 0.000 2.541 118 S HA 0.833 5.283 4.470 -0.033 0.000 0.280 118 S C -0.216 174.191 174.600 -0.322 0.000 1.112 118 S CA -0.584 57.471 58.200 -0.242 0.000 0.925 118 S CB 2.145 65.126 63.200 -0.365 0.000 1.067 118 S HN 0.900 nan 8.310 nan 0.000 0.479 119 G N 0.866 109.437 108.800 -0.381 0.000 2.749 119 G HA2 0.652 4.592 3.960 -0.033 0.000 0.300 119 G HA3 0.652 4.592 3.960 -0.033 0.000 0.300 119 G C -2.085 172.695 174.900 -0.200 0.000 1.352 119 G CA -0.389 44.556 45.100 -0.258 0.000 0.789 119 G HN 0.627 nan 8.290 nan 0.000 0.509 120 H N -0.424 118.529 119.070 -0.196 0.000 2.947 120 H HA 0.399 4.935 4.556 -0.034 0.000 0.354 120 H C -2.209 173.004 175.328 -0.192 0.000 1.085 120 H CA -1.443 54.521 56.048 -0.140 0.000 1.253 120 H CB 2.933 32.702 29.762 0.011 0.000 1.757 120 H HN 0.110 nan 8.280 nan 0.000 0.523 121 P HA -0.022 nan 4.420 nan 0.000 0.220 121 P C -0.176 176.822 177.300 -0.504 0.000 1.148 121 P CA 1.322 64.157 63.100 -0.440 0.000 0.803 121 P CB 0.107 31.323 31.700 -0.805 0.000 0.782 122 F N -3.064 117.098 119.950 0.353 0.000 2.577 122 F HA 0.263 4.770 4.527 -0.033 0.000 0.342 122 F C 0.253 175.919 175.800 -0.223 0.000 1.479 122 F CA -1.292 56.728 58.000 0.034 0.000 1.110 122 F CB -0.058 38.957 39.000 0.025 0.000 1.306 122 F HN -0.196 nan 8.300 nan 0.000 0.554 123 Y N 1.959 122.152 120.300 -0.179 0.000 2.480 123 Y HA 0.046 4.576 4.550 -0.032 0.000 0.338 123 Y C 0.709 176.479 175.900 -0.217 0.000 1.220 123 Y CA -0.184 57.744 58.100 -0.287 0.000 1.430 123 Y CB 0.526 38.844 38.460 -0.235 0.000 1.311 123 Y HN 0.301 nan 8.280 nan 0.000 0.575 124 N N 5.499 123.873 118.700 -0.543 0.000 2.868 124 N HA 0.085 4.805 4.740 -0.033 0.000 0.252 124 N C -1.401 173.921 175.510 -0.312 0.000 1.130 124 N CA -0.224 52.611 53.050 -0.358 0.000 1.026 124 N CB -0.151 38.132 38.487 -0.341 0.000 1.335 124 N HN 0.554 nan 8.380 nan 0.000 0.516 125 K N 3.810 124.129 120.400 -0.135 0.000 2.425 125 K HA 0.149 4.449 4.320 -0.033 0.000 0.259 125 K C 0.344 176.875 176.600 -0.114 0.000 0.978 125 K CA -0.619 55.582 56.287 -0.143 0.000 0.883 125 K CB 0.985 33.241 32.500 -0.407 0.000 1.110 125 K HN 0.277 nan 8.250 nan 0.000 0.436 126 L N 3.882 125.084 121.223 -0.035 0.000 1.988 126 L HA -0.007 4.313 4.340 -0.033 0.000 0.207 126 L C -0.426 176.455 176.870 0.019 0.000 1.071 126 L CA 2.087 56.923 54.840 -0.007 0.000 0.744 126 L CB -0.143 41.927 42.059 0.018 0.000 0.893 126 L HN 0.923 nan 8.230 nan 0.000 0.433 127 D N -3.575 116.883 120.400 0.096 0.000 2.755 127 D HA 0.169 4.790 4.640 -0.033 0.000 0.277 127 D C -1.518 174.987 176.300 0.342 0.000 1.261 127 D CA -0.668 53.425 54.000 0.155 0.000 0.759 127 D CB -0.042 40.831 40.800 0.123 0.000 1.279 127 D HN -0.030 nan 8.370 nan 0.000 0.420 128 D N -0.864 119.749 120.400 0.355 0.000 2.371 128 D HA 0.330 4.950 4.640 -0.033 0.000 0.256 128 D C 0.769 177.245 176.300 0.294 0.000 1.193 128 D CA 0.150 54.398 54.000 0.413 0.000 0.881 128 D CB 0.845 41.830 40.800 0.310 0.000 1.143 128 D HN 0.456 nan 8.370 nan 0.000 0.473 129 T N -0.109 114.634 114.554 0.315 0.000 3.085 129 T HA 0.095 4.425 4.350 -0.033 0.000 0.264 129 T C 1.252 176.076 174.700 0.208 0.000 1.019 129 T CA -0.335 61.917 62.100 0.254 0.000 0.910 129 T CB 0.071 69.136 68.868 0.327 0.000 1.059 129 T HN 0.500 nan 8.240 nan 0.000 0.542 130 E N 2.186 122.503 120.200 0.195 0.000 2.152 130 E HA -0.062 4.268 4.350 -0.033 0.000 0.192 130 E C 0.556 177.192 176.600 0.061 0.000 0.983 130 E CA 1.196 57.678 56.400 0.135 0.000 0.818 130 E CB 0.205 29.794 29.700 -0.186 0.000 0.758 130 E HN 0.643 nan 8.360 nan 0.000 0.467 131 S N -0.232 115.499 115.700 0.052 0.000 2.703 131 S HA 0.010 4.460 4.470 -0.033 0.000 0.188 131 S C -0.388 174.227 174.600 0.026 0.000 0.797 131 S CA -0.139 58.071 58.200 0.016 0.000 0.888 131 S CB -0.909 62.271 63.200 -0.033 0.000 1.605 131 S HN 0.216 nan 8.310 nan 0.000 0.553 132 S N 1.465 117.212 115.700 0.079 0.000 2.642 132 S HA -0.019 4.431 4.470 -0.033 0.000 0.308 132 S C 1.071 175.725 174.600 0.090 0.000 1.255 132 S CA 0.000 58.265 58.200 0.107 0.000 1.057 132 S CB -0.119 63.155 63.200 0.124 0.000 0.785 132 S HN 0.501 nan 8.310 nan 0.000 0.500 133 H N 2.731 121.832 119.070 0.051 0.000 2.466 133 H HA -0.111 4.425 4.556 -0.032 0.000 0.297 133 H C 1.182 176.530 175.328 0.035 0.000 1.113 133 H CA 1.778 57.849 56.048 0.038 0.000 1.273 133 H CB -0.087 29.696 29.762 0.034 0.000 1.371 133 H HN 0.907 nan 8.280 nan 0.000 0.528 134 A N -1.149 121.768 122.820 0.162 0.000 5.327 134 A HA 0.545 4.846 4.320 -0.033 0.000 0.105 134 A C -0.680 176.956 177.584 0.088 0.000 1.178 134 A CA 0.090 52.192 52.037 0.107 0.000 1.782 134 A CB -0.636 18.427 19.000 0.105 0.000 2.452 134 A HN 0.330 nan 8.150 nan 0.000 1.125 135 A N -0.424 122.438 122.820 0.070 0.000 2.310 135 A HA 0.690 4.990 4.320 -0.033 0.000 0.260 135 A C 0.663 178.284 177.584 0.062 0.000 1.112 135 A CA 0.970 53.042 52.037 0.058 0.000 0.804 135 A CB -0.356 18.669 19.000 0.042 0.000 1.081 135 A HN 2.242 nan 8.150 nan 0.000 0.499 136 T N -2.219 112.367 114.554 0.053 0.000 2.831 136 T HA 0.632 4.962 4.350 -0.033 0.000 0.287 136 T C 0.226 174.946 174.700 0.033 0.000 1.070 136 T CA 0.014 62.145 62.100 0.051 0.000 1.010 136 T CB 0.437 69.344 68.868 0.066 0.000 1.264 136 T HN 1.517 nan 8.240 nan 0.000 0.532 137 S N 1.082 116.798 115.700 0.027 0.000 2.559 137 S HA 0.114 4.565 4.470 -0.033 0.000 0.282 137 S C 0.273 174.878 174.600 0.009 0.000 1.336 137 S CA -0.572 57.637 58.200 0.015 0.000 1.037 137 S CB -0.498 62.708 63.200 0.010 0.000 0.853 137 S HN 0.977 nan 8.310 nan 0.000 0.523 138 N N 0.530 119.232 118.700 0.003 0.000 2.458 138 N HA 0.033 4.754 4.740 -0.033 0.000 0.258 138 N C -0.103 175.402 175.510 -0.008 0.000 1.219 138 N CA -0.329 52.720 53.050 -0.002 0.000 0.902 138 N CB 0.399 38.883 38.487 -0.004 0.000 1.076 138 N HN 0.484 nan 8.380 nan 0.000 0.455 139 V N 3.321 123.228 119.914 -0.011 0.000 2.670 139 V HA -0.022 4.078 4.120 -0.033 0.000 0.344 139 V C 1.659 177.741 176.094 -0.021 0.000 1.648 139 V CA 0.432 62.721 62.300 -0.018 0.000 1.673 139 V CB -1.891 29.919 31.823 -0.022 0.000 1.382 139 V HN 0.802 nan 8.190 nan 0.000 0.503 140 S N 0.986 116.674 115.700 -0.020 0.000 2.436 140 S HA -0.144 4.306 4.470 -0.033 0.000 0.208 140 S C 1.365 175.948 174.600 -0.029 0.000 1.063 140 S CA 1.554 59.741 58.200 -0.022 0.000 1.120 140 S CB 0.122 63.310 63.200 -0.020 0.000 1.053 140 S HN 0.691 nan 8.310 nan 0.000 0.407 141 E N -0.138 120.042 120.200 -0.034 0.000 3.875 141 E HA 0.142 4.472 4.350 -0.033 0.000 0.239 141 E C -1.103 175.465 176.600 -0.053 0.000 1.293 141 E CA -0.053 56.320 56.400 -0.043 0.000 1.646 141 E CB 0.374 30.048 29.700 -0.044 0.000 1.954 141 E HN 0.355 nan 8.360 nan 0.000 0.686 142 D N 1.098 121.465 120.400 -0.054 0.000 2.477 142 D HA 0.247 4.868 4.640 -0.033 0.000 0.239 142 D C -0.338 175.938 176.300 -0.041 0.000 1.102 142 D CA -0.109 53.853 54.000 -0.063 0.000 0.901 142 D CB 1.650 42.399 40.800 -0.086 0.000 1.026 142 D HN 0.024 nan 8.370 nan 0.000 0.515 143 V N 3.691 123.583 119.914 -0.037 0.000 3.214 143 V HA 0.227 4.327 4.120 -0.033 0.000 0.330 143 V C 1.028 177.110 176.094 -0.020 0.000 1.403 143 V CA -0.364 61.922 62.300 -0.024 0.000 1.143 143 V CB -0.548 31.259 31.823 -0.026 0.000 1.098 143 V HN 0.290 nan 8.190 nan 0.000 0.463 144 R N 1.864 122.358 120.500 -0.010 0.000 2.522 144 R HA 0.235 4.555 4.340 -0.033 0.000 0.284 144 R C -0.572 175.767 176.300 0.065 0.000 1.032 144 R CA 0.317 56.429 56.100 0.021 0.000 1.049 144 R CB 0.370 30.705 30.300 0.058 0.000 0.956 144 R HN 0.348 nan 8.270 nan 0.000 0.422 145 D N 0.761 121.171 120.400 0.017 0.000 2.392 145 D HA 0.100 4.721 4.640 -0.033 0.000 0.246 145 D C -0.526 175.757 176.300 -0.029 0.000 1.013 145 D CA -0.628 53.365 54.000 -0.011 0.000 0.993 145 D CB 1.076 41.826 40.800 -0.082 0.000 1.219 145 D HN 0.336 nan 8.370 nan 0.000 0.538 146 N N 1.062 119.718 118.700 -0.072 0.000 2.414 146 N HA 0.268 4.989 4.740 -0.033 0.000 0.256 146 N C -0.888 174.531 175.510 -0.152 0.000 1.029 146 N CA -0.191 52.790 53.050 -0.114 0.000 0.948 146 N CB 0.602 39.011 38.487 -0.130 0.000 1.102 146 N HN 0.267 nan 8.380 nan 0.000 0.496 147 V N 0.799 120.593 119.914 -0.200 0.000 3.130 147 V HA 0.875 4.976 4.120 -0.033 0.000 0.310 147 V C -0.243 175.694 176.094 -0.261 0.000 1.158 147 V CA -0.816 61.316 62.300 -0.280 0.000 1.029 147 V CB 1.467 32.983 31.823 -0.511 0.000 1.057 147 V HN 0.690 nan 8.190 nan 0.000 0.436 148 S N 0.899 116.472 115.700 -0.212 0.000 2.697 148 S HA 0.962 5.412 4.470 -0.033 0.000 0.289 148 S C -0.962 173.548 174.600 -0.151 0.000 1.149 148 S CA -0.283 57.804 58.200 -0.188 0.000 0.850 148 S CB 1.707 64.820 63.200 -0.145 0.000 1.151 148 S HN 2.390 nan 8.310 nan 0.000 0.491 149 V N 1.227 121.030 119.914 -0.186 0.000 3.036 149 V HA 0.418 4.518 4.120 -0.033 0.000 0.288 149 V C -2.175 173.742 176.094 -0.294 0.000 1.407 149 V CA -0.654 61.551 62.300 -0.159 0.000 0.983 149 V CB 2.096 33.887 31.823 -0.054 0.000 1.128 149 V HN 1.231 nan 8.190 nan 0.000 0.439 150 D N 5.159 125.443 120.400 -0.193 0.000 2.277 150 D HA 0.277 4.897 4.640 -0.033 0.000 0.249 150 D C -0.118 176.101 176.300 -0.136 0.000 1.134 150 D CA -0.004 53.891 54.000 -0.175 0.000 0.863 150 D CB 0.747 41.525 40.800 -0.036 0.000 1.143 150 D HN 0.554 nan 8.370 nan 0.000 0.458 151 Y N 0.473 120.708 120.300 -0.109 0.000 2.158 151 Y HA 0.014 4.543 4.550 -0.035 0.000 0.365 151 Y C 1.704 177.609 175.900 0.009 0.000 1.301 151 Y CA -0.784 57.227 58.100 -0.148 0.000 1.735 151 Y CB 0.635 38.761 38.460 -0.557 0.000 1.509 151 Y HN 0.294 nan 8.280 nan 0.000 0.657 152 K N 1.440 121.984 120.400 0.239 0.000 2.319 152 K HA -0.019 4.281 4.320 -0.033 0.000 0.265 152 K C -0.641 176.119 176.600 0.268 0.000 1.000 152 K CA -0.386 56.007 56.287 0.176 0.000 0.943 152 K CB 0.556 33.128 32.500 0.119 0.000 0.950 152 K HN 0.678 nan 8.250 nan 0.000 0.485 153 Q N 2.428 122.352 119.800 0.206 0.000 2.290 153 Q HA 0.237 4.557 4.340 -0.033 0.000 0.259 153 Q C -1.407 174.693 176.000 0.167 0.000 0.941 153 Q CA -0.441 55.484 55.803 0.203 0.000 0.912 153 Q CB 1.487 30.319 28.738 0.156 0.000 1.244 153 Q HN 0.707 nan 8.270 nan 0.000 0.441 154 T N 3.216 117.868 114.554 0.164 0.000 2.896 154 T HA 0.509 4.840 4.350 -0.033 0.000 0.297 154 T C -1.195 173.576 174.700 0.117 0.000 1.108 154 T CA -0.785 61.400 62.100 0.140 0.000 1.004 154 T CB 1.832 70.797 68.868 0.163 0.000 1.159 154 T HN 0.593 nan 8.240 nan 0.000 0.499 155 Q N 1.238 121.100 119.800 0.103 0.000 2.313 155 Q HA 0.583 4.903 4.340 -0.033 0.000 0.255 155 Q C -1.708 174.346 176.000 0.089 0.000 0.944 155 Q CA -0.774 55.091 55.803 0.104 0.000 0.881 155 Q CB 2.393 31.119 28.738 -0.021 0.000 1.375 155 Q HN 0.664 nan 8.270 nan 0.000 0.422 156 L N -0.867 120.468 121.223 0.187 0.000 2.469 156 L HA 0.999 5.319 4.340 -0.033 0.000 0.256 156 L C -1.600 175.440 176.870 0.282 0.000 1.006 156 L CA -0.724 54.218 54.840 0.169 0.000 0.832 156 L CB 2.455 44.626 42.059 0.187 0.000 1.421 156 L HN 0.709 nan 8.230 nan 0.000 0.410 157 C N 3.633 123.066 119.300 0.222 0.000 2.716 157 C HA 0.812 5.252 4.460 -0.033 0.000 0.366 157 C C -1.433 173.687 174.990 0.218 0.000 1.073 157 C CA -0.338 58.861 59.018 0.302 0.000 1.260 157 C CB 0.573 28.578 27.740 0.440 0.000 1.755 157 C HN 0.760 nan 8.230 nan 0.000 0.475 158 I N 6.571 127.272 120.570 0.220 0.000 2.436 158 I HA 0.511 4.661 4.170 -0.033 0.000 0.289 158 I C -0.370 175.856 176.117 0.180 0.000 1.010 158 I CA -0.567 60.831 61.300 0.162 0.000 1.098 158 I CB 1.442 39.478 38.000 0.061 0.000 1.266 158 I HN 0.604 nan 8.210 nan 0.000 0.434 159 L N 4.775 126.116 121.223 0.197 0.000 2.342 159 L HA 0.960 5.280 4.340 -0.033 0.000 0.271 159 L C 0.326 176.968 176.870 -0.381 0.000 1.008 159 L CA -0.333 54.572 54.840 0.109 0.000 0.818 159 L CB 2.339 44.609 42.059 0.351 0.000 1.296 159 L HN 0.842 nan 8.230 nan 0.000 0.427 160 G N -0.280 108.235 108.800 -0.474 0.000 2.441 160 G HA2 0.287 4.227 3.960 -0.033 0.000 0.294 160 G HA3 0.287 4.227 3.960 -0.033 0.000 0.294 160 G C -0.776 174.020 174.900 -0.173 0.000 1.393 160 G CA -0.213 44.346 45.100 -0.901 0.000 0.796 160 G HN 0.725 nan 8.290 nan 0.000 0.494 161 C N -0.869 118.435 119.300 0.007 0.000 2.470 161 C HA 0.834 5.275 4.460 -0.033 0.000 0.311 161 C C 0.701 175.808 174.990 0.195 0.000 1.387 161 C CA -0.315 58.878 59.018 0.292 0.000 1.783 161 C CB -1.547 26.429 27.740 0.393 0.000 2.416 161 C HN 1.889 nan 8.230 nan 0.000 0.558 162 A N 1.161 123.873 122.820 -0.180 0.000 2.565 162 A HA 0.775 5.075 4.320 -0.033 0.000 0.298 162 A C -2.987 173.948 177.584 -1.081 0.000 1.062 162 A CA -0.747 50.889 52.037 -0.669 0.000 0.723 162 A CB 0.733 19.600 19.000 -0.221 0.000 1.282 162 A HN 0.177 nan 8.150 nan 0.000 0.400 163 P HA 0.247 nan 4.420 nan 0.000 0.267 163 P C 0.194 177.197 177.300 -0.495 0.000 1.195 163 P CA 0.587 63.054 63.100 -1.055 0.000 0.773 163 P CB 0.581 31.789 31.700 -0.820 0.000 0.837 164 A N 3.014 125.643 122.820 -0.319 0.000 2.302 164 A HA 0.527 4.827 4.320 -0.033 0.000 0.285 164 A C 0.296 177.742 177.584 -0.230 0.000 1.105 164 A CA -0.688 51.205 52.037 -0.241 0.000 0.816 164 A CB -0.103 18.775 19.000 -0.203 0.000 1.067 164 A HN 0.472 nan 8.150 nan 0.000 0.489 165 I N 0.948 121.391 120.570 -0.213 0.000 2.437 165 I HA 0.564 4.714 4.170 -0.033 0.000 0.298 165 I C 0.878 176.863 176.117 -0.221 0.000 0.984 165 I CA 0.080 61.269 61.300 -0.187 0.000 1.214 165 I CB 1.977 39.893 38.000 -0.140 0.000 1.365 165 I HN 0.697 nan 8.210 nan 0.000 0.469 166 G N 3.747 112.435 108.800 -0.188 0.000 2.630 166 G HA2 0.742 4.682 3.960 -0.033 0.000 0.296 166 G HA3 0.742 4.682 3.960 -0.033 0.000 0.296 166 G C -1.469 173.386 174.900 -0.076 0.000 1.285 166 G CA -0.467 44.531 45.100 -0.170 0.000 0.958 166 G HN 0.664 nan 8.290 nan 0.000 0.479 167 E N -0.863 119.325 120.200 -0.019 0.000 2.392 167 E HA 0.713 5.044 4.350 -0.033 0.000 0.269 167 E C -1.313 175.319 176.600 0.054 0.000 0.924 167 E CA -1.002 55.373 56.400 -0.041 0.000 0.784 167 E CB 2.543 32.170 29.700 -0.121 0.000 1.292 167 E HN 0.779 nan 8.360 nan 0.000 0.447 168 H N -0.780 118.133 119.070 -0.262 0.000 2.969 168 H HA 0.215 4.751 4.556 -0.033 0.000 0.304 168 H C -2.053 173.033 175.328 -0.404 0.000 1.400 168 H CA -1.125 54.787 56.048 -0.227 0.000 1.182 168 H CB -0.033 29.695 29.762 -0.056 0.000 1.865 168 H HN 0.652 nan 8.280 nan 0.000 0.512 169 W N 1.206 122.449 121.300 -0.095 0.000 2.376 169 W HA 0.721 5.360 4.660 -0.035 0.000 0.322 169 W C -0.008 176.423 176.519 -0.147 0.000 1.160 169 W CA 0.091 57.337 57.345 -0.165 0.000 1.218 169 W CB 1.824 31.232 29.460 -0.087 0.000 1.205 169 W HN 0.880 nan 8.180 nan 0.000 0.559 170 A N 2.213 125.072 122.820 0.065 0.000 2.593 170 A HA 0.562 4.862 4.320 -0.033 0.000 0.290 170 A C -1.164 176.461 177.584 0.068 0.000 1.126 170 A CA -1.184 50.886 52.037 0.056 0.000 0.695 170 A CB 1.363 20.364 19.000 0.002 0.000 1.290 170 A HN 0.553 nan 8.150 nan 0.000 0.414 171 K N 0.748 121.180 120.400 0.052 0.000 2.447 171 K HA 0.320 4.620 4.320 -0.033 0.000 0.281 171 K C 0.617 177.237 176.600 0.033 0.000 1.031 171 K CA 0.552 56.863 56.287 0.040 0.000 1.019 171 K CB 0.174 32.692 32.500 0.031 0.000 0.918 171 K HN 0.892 nan 8.250 nan 0.000 0.476 172 G N 2.547 111.369 108.800 0.036 0.000 2.569 172 G HA2 0.037 3.977 3.960 -0.033 0.000 0.249 172 G HA3 0.037 3.977 3.960 -0.033 0.000 0.249 172 G C -0.580 174.331 174.900 0.017 0.000 1.216 172 G CA -0.594 44.523 45.100 0.029 0.000 0.845 172 G HN 0.650 nan 8.290 nan 0.000 0.568 173 T N 1.332 115.893 114.554 0.012 0.000 2.761 173 T HA 0.363 4.693 4.350 -0.033 0.000 0.287 173 T C 0.902 175.606 174.700 0.008 0.000 0.931 173 T CA 0.315 62.420 62.100 0.008 0.000 1.164 173 T CB 0.588 69.458 68.868 0.004 0.000 0.876 173 T HN 0.823 nan 8.240 nan 0.000 0.534 174 A N 4.722 127.546 122.820 0.007 0.000 2.526 174 A HA 0.352 4.652 4.320 -0.033 0.000 0.267 174 A C 1.057 178.643 177.584 0.004 0.000 1.095 174 A CA -0.604 51.436 52.037 0.005 0.000 0.775 174 A CB -0.355 18.648 19.000 0.004 0.000 1.036 174 A HN 0.914 nan 8.150 nan 0.000 0.510 175 S N 2.661 118.363 115.700 0.004 0.000 2.549 175 S HA 0.149 4.600 4.470 -0.033 0.000 0.283 175 S C 1.042 175.642 174.600 0.001 0.000 1.320 175 S CA 0.027 58.229 58.200 0.003 0.000 1.058 175 S CB 0.899 64.101 63.200 0.003 0.000 0.882 175 S HN 0.791 nan 8.310 nan 0.000 0.498 176 K N 2.146 122.547 120.400 0.001 0.000 2.211 176 K HA -0.128 4.172 4.320 -0.033 0.000 0.203 176 K C 2.027 178.627 176.600 -0.000 0.000 1.050 176 K CA 1.471 57.758 56.287 0.000 0.000 0.945 176 K CB -0.630 31.870 32.500 -0.000 0.000 0.732 176 K HN 0.710 nan 8.250 nan 0.000 0.451 177 S N 0.807 116.507 115.700 0.000 0.000 2.338 177 S HA -0.099 4.351 4.470 -0.033 0.000 0.218 177 S C 1.358 175.958 174.600 -0.000 0.000 1.032 177 S CA 0.357 58.557 58.200 0.000 0.000 0.999 177 S CB -0.186 63.014 63.200 0.000 0.000 0.905 177 S HN 0.177 nan 8.310 nan 0.000 0.439 178 R N 2.898 123.398 120.500 0.000 0.000 2.363 178 R HA 0.441 4.762 4.340 -0.033 0.000 0.297 178 R C -2.829 173.471 176.300 -0.000 0.000 1.208 178 R CA -2.391 53.709 56.100 -0.000 0.000 1.121 178 R CB 0.799 31.099 30.300 -0.000 0.000 1.124 178 R HN 0.404 nan 8.270 nan 0.000 0.561 179 P HA -0.038 nan 4.420 nan 0.000 0.271 179 P C -0.481 176.818 177.300 -0.001 0.000 1.238 179 P CA -0.499 62.601 63.100 -0.001 0.000 0.794 179 P CB 0.962 32.661 31.700 -0.001 0.000 0.959 180 L N 1.485 122.708 121.223 -0.001 0.000 2.297 180 L HA 0.180 4.500 4.340 -0.033 0.000 0.277 180 L C 0.295 177.164 176.870 -0.002 0.000 1.040 180 L CA -0.168 54.672 54.840 -0.001 0.000 0.867 180 L CB -0.020 42.038 42.059 -0.000 0.000 1.244 180 L HN 0.387 nan 8.230 nan 0.000 0.433 181 S N 2.304 118.002 115.700 -0.003 0.000 2.558 181 S HA 0.089 4.540 4.470 -0.033 0.000 0.293 181 S C 0.212 174.809 174.600 -0.005 0.000 1.292 181 S CA -0.505 57.692 58.200 -0.004 0.000 1.063 181 S CB 0.350 63.547 63.200 -0.005 0.000 0.831 181 S HN 0.598 nan 8.310 nan 0.000 0.499 182 Q N 1.851 121.648 119.800 -0.005 0.000 2.283 182 Q HA 0.382 4.702 4.340 -0.033 0.000 0.301 182 Q C 1.395 177.390 176.000 -0.008 0.000 1.063 182 Q CA 1.808 57.607 55.803 -0.006 0.000 0.952 182 Q CB -0.157 28.578 28.738 -0.006 0.000 1.166 182 Q HN 1.301 nan 8.270 nan 0.000 0.381 183 G N 3.195 111.990 108.800 -0.009 0.000 2.345 183 G HA2 -0.261 3.679 3.960 -0.033 0.000 0.218 183 G HA3 -0.261 3.679 3.960 -0.033 0.000 0.218 183 G C -0.071 174.822 174.900 -0.011 0.000 1.058 183 G CA -0.042 45.052 45.100 -0.011 0.000 0.632 183 G HN 0.667 nan 8.290 nan 0.000 0.508 184 D N 0.457 120.851 120.400 -0.010 0.000 2.378 184 D HA 0.417 5.037 4.640 -0.033 0.000 0.238 184 D C 1.021 177.315 176.300 -0.011 0.000 1.180 184 D CA 0.619 54.613 54.000 -0.010 0.000 0.895 184 D CB 0.838 41.633 40.800 -0.009 0.000 1.192 184 D HN 0.636 nan 8.370 nan 0.000 0.438 185 C N 3.490 122.782 119.300 -0.014 0.000 2.593 185 C HA 0.469 4.909 4.460 -0.033 0.000 0.409 185 C C -1.976 173.006 174.990 -0.013 0.000 1.304 185 C CA -1.312 57.696 59.018 -0.016 0.000 2.007 185 C CB -0.376 27.350 27.740 -0.024 0.000 2.614 185 C HN 0.457 nan 8.230 nan 0.000 0.585 186 P HA 0.443 nan 4.420 nan 0.000 0.278 186 P C -2.828 174.468 177.300 -0.007 0.000 1.266 186 P CA -1.124 61.974 63.100 -0.004 0.000 0.807 186 P CB 0.441 32.143 31.700 0.002 0.000 1.094 187 P HA 0.267 nan 4.420 nan 0.000 0.286 187 P C -0.759 176.558 177.300 0.028 0.000 1.261 187 P CA -0.313 62.791 63.100 0.006 0.000 0.821 187 P CB 0.851 32.559 31.700 0.013 0.000 1.013 188 L N 2.004 123.246 121.223 0.031 0.000 2.307 188 L HA 0.462 4.782 4.340 -0.033 0.000 0.282 188 L C 0.722 177.753 176.870 0.269 0.000 1.051 188 L CA -0.082 54.831 54.840 0.122 0.000 0.804 188 L CB 0.540 42.583 42.059 -0.027 0.000 1.197 188 L HN 0.579 nan 8.230 nan 0.000 0.431 189 E N 2.426 122.809 120.200 0.304 0.000 2.224 189 E HA 0.311 4.641 4.350 -0.033 0.000 0.265 189 E C -1.370 175.219 176.600 -0.018 0.000 0.878 189 E CA -0.927 55.583 56.400 0.183 0.000 0.759 189 E CB 2.310 32.036 29.700 0.043 0.000 1.164 189 E HN 0.391 nan 8.360 nan 0.000 0.414 190 L N 4.423 125.448 121.223 -0.330 0.000 2.410 190 L HA 0.261 4.581 4.340 -0.033 0.000 0.273 190 L C -0.750 175.802 176.870 -0.530 0.000 1.144 190 L CA 0.630 54.908 54.840 -0.937 0.000 0.863 190 L CB 0.289 41.759 42.059 -0.982 0.000 1.140 190 L HN 0.446 nan 8.230 nan 0.000 0.463 191 K N 4.359 124.399 120.400 -0.601 0.000 2.323 191 K HA 0.396 4.696 4.320 -0.033 0.000 0.259 191 K C -0.806 175.640 176.600 -0.257 0.000 0.947 191 K CA -0.840 55.209 56.287 -0.397 0.000 0.819 191 K CB 1.145 33.386 32.500 -0.431 0.000 1.109 191 K HN 0.592 nan 8.250 nan 0.000 0.429 192 N N 1.170 119.779 118.700 -0.151 0.000 2.515 192 N HA 0.301 5.022 4.740 -0.033 0.000 0.279 192 N C -0.332 175.153 175.510 -0.042 0.000 1.164 192 N CA 0.169 53.164 53.050 -0.092 0.000 0.982 192 N CB 1.823 40.258 38.487 -0.086 0.000 1.170 192 N HN 0.563 nan 8.380 nan 0.000 0.474 193 T N -1.074 113.459 114.554 -0.036 0.000 2.775 193 T HA 0.250 4.580 4.350 -0.033 0.000 0.320 193 T C -1.317 173.341 174.700 -0.070 0.000 1.597 193 T CA -0.605 61.478 62.100 -0.029 0.000 1.022 193 T CB 0.476 69.353 68.868 0.015 0.000 1.485 193 T HN 0.022 nan 8.240 nan 0.000 0.494 194 V N 3.477 123.352 119.914 -0.066 0.000 2.686 194 V HA 0.382 4.482 4.120 -0.033 0.000 0.295 194 V C 0.416 176.436 176.094 -0.124 0.000 1.055 194 V CA -0.448 61.799 62.300 -0.088 0.000 1.050 194 V CB 1.027 32.827 31.823 -0.039 0.000 0.984 194 V HN 0.695 nan 8.190 nan 0.000 0.482 195 L N 5.498 126.620 121.223 -0.168 0.000 2.295 195 L HA 0.337 4.657 4.340 -0.033 0.000 0.288 195 L C 0.480 177.301 176.870 -0.081 0.000 1.079 195 L CA 0.005 54.694 54.840 -0.252 0.000 0.830 195 L CB 0.181 41.977 42.059 -0.438 0.000 1.200 195 L HN 0.731 nan 8.230 nan 0.000 0.438 196 E N 1.399 121.550 120.200 -0.082 0.000 2.280 196 E HA 0.190 4.520 4.350 -0.033 0.000 0.261 196 E C -0.855 175.761 176.600 0.027 0.000 1.088 196 E CA -0.931 55.447 56.400 -0.035 0.000 0.915 196 E CB 1.100 30.687 29.700 -0.190 0.000 1.141 196 E HN 0.376 nan 8.360 nan 0.000 0.433 197 D N -0.720 119.725 120.400 0.076 0.000 2.425 197 D HA 0.250 4.870 4.640 -0.033 0.000 0.247 197 D C 0.751 177.077 176.300 0.043 0.000 1.147 197 D CA 1.562 55.608 54.000 0.077 0.000 0.879 197 D CB 0.392 41.249 40.800 0.094 0.000 1.179 197 D HN 0.573 nan 8.370 nan 0.000 0.456 198 G N 3.451 112.303 108.800 0.085 0.000 2.259 198 G HA2 -0.218 3.723 3.960 -0.033 0.000 0.217 198 G HA3 -0.218 3.723 3.960 -0.033 0.000 0.217 198 G C 0.033 175.004 174.900 0.119 0.000 1.001 198 G CA -0.067 45.082 45.100 0.082 0.000 0.627 198 G HN 0.621 nan 8.290 nan 0.000 0.501 199 D N 2.009 122.488 120.400 0.132 0.000 2.423 199 D HA 0.398 5.018 4.640 -0.033 0.000 0.238 199 D C 1.201 177.691 176.300 0.317 0.000 1.142 199 D CA 0.327 54.421 54.000 0.158 0.000 0.884 199 D CB 0.503 41.335 40.800 0.053 0.000 1.199 199 D HN 0.122 nan 8.370 nan 0.000 0.438 200 M N 1.253 121.007 119.600 0.257 0.000 2.288 200 M HA 0.201 4.661 4.480 -0.033 0.000 0.334 200 M C 0.328 176.818 176.300 0.316 0.000 1.150 200 M CA -0.810 54.640 55.300 0.250 0.000 1.118 200 M CB 1.099 33.807 32.600 0.180 0.000 1.501 200 M HN 0.155 nan 8.290 nan 0.000 0.462 201 V N -0.913 119.098 119.914 0.163 0.000 3.109 201 V HA 0.454 4.554 4.120 -0.033 0.000 0.317 201 V C -0.199 176.000 176.094 0.175 0.000 1.074 201 V CA -1.092 61.282 62.300 0.122 0.000 1.033 201 V CB 1.148 32.891 31.823 -0.132 0.000 1.111 201 V HN 0.859 nan 8.190 nan 0.000 0.458 202 D N 1.315 121.857 120.400 0.237 0.000 2.450 202 D HA 0.176 4.796 4.640 -0.033 0.000 0.247 202 D C 1.173 177.523 176.300 0.084 0.000 1.162 202 D CA 0.803 54.914 54.000 0.185 0.000 0.879 202 D CB 1.223 42.118 40.800 0.158 0.000 1.163 202 D HN 0.967 nan 8.370 nan 0.000 0.472 203 T N 0.671 115.210 114.554 -0.026 0.000 3.069 203 T HA 0.374 4.704 4.350 -0.033 0.000 0.252 203 T C 1.375 176.051 174.700 -0.039 0.000 1.053 203 T CA 0.124 62.079 62.100 -0.242 0.000 0.964 203 T CB 0.323 68.574 68.868 -1.029 0.000 1.005 203 T HN 0.707 nan 8.240 nan 0.000 0.532 204 G N 0.475 109.300 108.800 0.041 0.000 2.205 204 G HA2 -0.186 3.754 3.960 -0.033 0.000 0.180 204 G HA3 -0.186 3.754 3.960 -0.033 0.000 0.180 204 G C 0.136 174.978 174.900 -0.096 0.000 1.004 204 G CA -0.199 44.886 45.100 -0.025 0.000 0.670 204 G HN 0.506 nan 8.290 nan 0.000 0.496 205 Y N 1.222 121.588 120.300 0.109 0.000 2.584 205 Y HA 0.469 5.001 4.550 -0.031 0.000 0.254 205 Y C 1.553 177.628 175.900 0.292 0.000 1.177 205 Y CA 0.726 58.946 58.100 0.200 0.000 1.216 205 Y CB 0.949 39.516 38.460 0.178 0.000 1.172 205 Y HN 1.061 nan 8.280 nan 0.000 0.529 206 G N 0.811 109.793 108.800 0.302 0.000 2.746 206 G HA2 0.077 4.017 3.960 -0.033 0.000 0.685 206 G HA3 0.077 4.017 3.960 -0.033 0.000 0.685 206 G C -0.688 174.390 174.900 0.297 0.000 1.350 206 G CA -0.648 44.596 45.100 0.241 0.000 0.837 206 G HN 0.544 nan 8.290 nan 0.000 0.564 207 A N 0.991 123.960 122.820 0.248 0.000 2.582 207 A HA 0.817 5.117 4.320 -0.033 0.000 0.336 207 A C 0.464 178.193 177.584 0.241 0.000 1.445 207 A CA 0.837 53.033 52.037 0.265 0.000 0.997 207 A CB -0.494 18.671 19.000 0.274 0.000 1.148 207 A HN 1.971 nan 8.150 nan 0.000 0.514 208 M N -0.280 119.328 119.600 0.013 0.000 2.843 208 M HA 0.560 5.020 4.480 -0.033 0.000 0.273 208 M C -1.353 174.806 176.300 -0.234 0.000 1.286 208 M CA -0.851 54.408 55.300 -0.068 0.000 0.807 208 M CB 1.355 33.821 32.600 -0.223 0.000 1.684 208 M HN 0.172 nan 8.290 nan 0.000 0.458 209 D N 0.716 121.074 120.400 -0.070 0.000 2.563 209 D HA 0.328 4.948 4.640 -0.033 0.000 0.222 209 D C 0.070 176.327 176.300 -0.071 0.000 1.145 209 D CA -0.288 53.706 54.000 -0.010 0.000 1.001 209 D CB -0.387 40.489 40.800 0.127 0.000 1.049 209 D HN 0.546 nan 8.370 nan 0.000 0.515 210 F N 0.866 120.871 119.950 0.093 0.000 2.287 210 F HA -0.223 4.284 4.527 -0.034 0.000 0.301 210 F C 2.675 178.505 175.800 0.049 0.000 1.069 210 F CA 1.094 59.131 58.000 0.062 0.000 1.372 210 F CB -0.448 38.577 39.000 0.041 0.000 1.056 210 F HN 0.330 nan 8.300 nan 0.000 0.523 211 S N -1.118 114.698 115.700 0.192 0.000 2.453 211 S HA -0.120 4.330 4.470 -0.033 0.000 0.231 211 S C 1.776 176.427 174.600 0.085 0.000 1.005 211 S CA 1.202 59.478 58.200 0.127 0.000 0.949 211 S CB -0.877 62.384 63.200 0.102 0.000 0.774 211 S HN 0.465 nan 8.310 nan 0.000 0.510 212 T N -2.329 112.269 114.554 0.072 0.000 3.010 212 T HA 0.408 4.738 4.350 -0.033 0.000 0.257 212 T C 1.102 175.825 174.700 0.038 0.000 1.020 212 T CA -0.233 61.897 62.100 0.051 0.000 0.938 212 T CB 0.030 68.928 68.868 0.050 0.000 1.049 212 T HN 0.218 nan 8.240 nan 0.000 0.522 213 L N 0.532 121.776 121.223 0.034 0.000 2.609 213 L HA 0.484 4.804 4.340 -0.033 0.000 0.230 213 L C 0.374 177.263 176.870 0.032 0.000 1.087 213 L CA 0.603 55.453 54.840 0.017 0.000 0.874 213 L CB 0.179 42.226 42.059 -0.020 0.000 1.114 213 L HN 0.318 nan 8.230 nan 0.000 0.488 214 Q N -0.633 119.205 119.800 0.063 0.000 2.320 214 Q HA 0.200 4.520 4.340 -0.033 0.000 0.268 214 Q C -0.327 175.701 176.000 0.047 0.000 1.023 214 Q CA -0.292 55.549 55.803 0.064 0.000 0.744 214 Q CB 1.609 30.417 28.738 0.117 0.000 1.246 214 Q HN -0.016 nan 8.270 nan 0.000 0.462 215 D N 0.436 120.848 120.400 0.020 0.000 2.277 215 D HA -0.088 4.532 4.640 -0.033 0.000 0.208 215 D C 1.276 177.576 176.300 0.001 0.000 0.962 215 D CA 1.026 55.033 54.000 0.011 0.000 0.865 215 D CB 0.410 41.210 40.800 -0.000 0.000 0.939 215 D HN 0.445 nan 8.370 nan 0.000 0.510 216 T N 0.592 115.137 114.554 -0.014 0.000 2.720 216 T HA -0.165 4.166 4.350 -0.033 0.000 0.268 216 T C 0.875 175.558 174.700 -0.028 0.000 1.037 216 T CA 1.101 63.176 62.100 -0.041 0.000 1.144 216 T CB -0.154 68.667 68.868 -0.078 0.000 0.864 216 T HN 0.179 nan 8.240 nan 0.000 0.444 217 K N -0.993 119.406 120.400 -0.002 0.000 3.192 217 K HA -0.150 4.150 4.320 -0.033 0.000 0.278 217 K C -0.292 176.313 176.600 0.009 0.000 1.164 217 K CA 0.424 56.736 56.287 0.043 0.000 0.816 217 K CB -2.250 30.293 32.500 0.072 0.000 1.256 217 K HN 0.469 nan 8.250 nan 0.000 0.497 218 C N -0.515 118.694 119.300 -0.151 0.000 3.680 218 C HA 0.137 4.577 4.460 -0.033 0.000 0.301 218 C C 1.239 175.950 174.990 -0.465 0.000 2.566 218 C CA -0.746 58.017 59.018 -0.424 0.000 1.614 218 C CB 0.142 27.660 27.740 -0.369 0.000 3.388 218 C HN 0.337 nan 8.230 nan 0.000 0.384 219 E N 1.316 121.323 120.200 -0.321 0.000 2.364 219 E HA 0.148 4.478 4.350 -0.033 0.000 0.196 219 E C 0.743 177.102 176.600 -0.403 0.000 0.990 219 E CA 0.865 57.049 56.400 -0.359 0.000 0.886 219 E CB 0.721 30.351 29.700 -0.117 0.000 0.866 219 E HN 0.633 nan 8.360 nan 0.000 0.493 220 V N -2.254 117.459 119.914 -0.335 0.000 3.130 220 V HA 0.571 4.671 4.120 -0.033 0.000 0.310 220 V C -2.905 173.123 176.094 -0.109 0.000 1.158 220 V CA -3.068 58.974 62.300 -0.430 0.000 1.029 220 V CB 1.736 33.042 31.823 -0.861 0.000 1.057 220 V HN -0.282 nan 8.190 nan 0.000 0.436 221 P HA 0.075 nan 4.420 nan 0.000 0.269 221 P C 0.750 178.064 177.300 0.023 0.000 1.205 221 P CA 0.030 63.156 63.100 0.043 0.000 0.780 221 P CB 0.375 32.110 31.700 0.058 0.000 0.858 222 L N 2.692 123.876 121.223 -0.065 0.000 2.043 222 L HA -0.239 4.081 4.340 -0.033 0.000 0.212 222 L C 1.657 178.552 176.870 0.042 0.000 1.075 222 L CA 2.326 57.101 54.840 -0.109 0.000 0.752 222 L CB -1.454 40.453 42.059 -0.254 0.000 0.891 222 L HN 0.495 nan 8.230 nan 0.000 0.432 223 D N -1.204 119.258 120.400 0.103 0.000 2.348 223 D HA -0.165 4.455 4.640 -0.033 0.000 0.216 223 D C 1.531 177.909 176.300 0.129 0.000 0.970 223 D CA 1.350 55.474 54.000 0.207 0.000 0.889 223 D CB -0.365 40.639 40.800 0.341 0.000 0.912 223 D HN 0.600 nan 8.370 nan 0.000 0.524 224 I N -3.596 116.987 120.570 0.022 0.000 4.147 224 I HA 0.317 4.467 4.170 -0.033 0.000 0.329 224 I C 1.586 177.636 176.117 -0.111 0.000 1.424 224 I CA -0.772 60.491 61.300 -0.062 0.000 1.127 224 I CB -0.093 37.756 38.000 -0.252 0.000 1.128 224 I HN 0.043 nan 8.210 nan 0.000 0.417 225 C N 1.801 121.074 119.300 -0.046 0.000 2.367 225 C HA -0.164 4.276 4.460 -0.033 0.000 0.276 225 C C 2.287 177.326 174.990 0.081 0.000 1.195 225 C CA 1.658 60.674 59.018 -0.003 0.000 1.756 225 C CB -0.567 27.208 27.740 0.058 0.000 2.046 225 C HN 0.655 nan 8.230 nan 0.000 0.453 226 Q N 0.570 120.429 119.800 0.099 0.000 2.172 226 Q HA 0.300 4.620 4.340 -0.033 0.000 0.217 226 Q C 0.531 176.607 176.000 0.127 0.000 0.832 226 Q CA 0.046 55.918 55.803 0.115 0.000 1.010 226 Q CB 0.846 29.633 28.738 0.082 0.000 1.133 226 Q HN 0.676 nan 8.270 nan 0.000 0.489 227 S N 0.006 115.797 115.700 0.153 0.000 2.677 227 S HA 0.651 5.101 4.470 -0.033 0.000 0.290 227 S C 0.045 174.760 174.600 0.192 0.000 1.124 227 S CA -0.496 57.792 58.200 0.146 0.000 1.017 227 S CB 0.937 64.219 63.200 0.136 0.000 1.215 227 S HN 0.107 nan 8.310 nan 0.000 0.524 228 I N 0.524 121.172 120.570 0.129 0.000 2.478 228 I HA 0.314 4.464 4.170 -0.033 0.000 0.287 228 I C -1.184 174.988 176.117 0.092 0.000 1.042 228 I CA -0.140 61.197 61.300 0.061 0.000 1.067 228 I CB 1.429 39.331 38.000 -0.163 0.000 1.233 228 I HN 0.525 nan 8.210 nan 0.000 0.431 229 C N 5.793 125.208 119.300 0.191 0.000 2.285 229 C HA 0.534 4.974 4.460 -0.033 0.000 0.335 229 C C 0.338 175.449 174.990 0.201 0.000 1.267 229 C CA -0.884 58.282 59.018 0.248 0.000 1.762 229 C CB -0.410 27.554 27.740 0.374 0.000 2.365 229 C HN 0.660 nan 8.230 nan 0.000 0.527 230 K N 1.887 122.428 120.400 0.234 0.000 2.221 230 K HA 0.596 4.896 4.320 -0.033 0.000 0.243 230 K C -1.301 175.536 176.600 0.394 0.000 0.968 230 K CA -0.603 55.809 56.287 0.208 0.000 0.846 230 K CB 1.915 34.419 32.500 0.006 0.000 1.141 230 K HN 0.621 nan 8.250 nan 0.000 0.434 231 Y N 1.326 121.718 120.300 0.153 0.000 2.425 231 Y HA 0.317 4.846 4.550 -0.035 0.000 0.344 231 Y C -2.686 173.233 175.900 0.031 0.000 0.969 231 Y CA -2.535 55.675 58.100 0.183 0.000 1.052 231 Y CB 1.690 40.256 38.460 0.178 0.000 1.215 231 Y HN 0.408 nan 8.280 nan 0.000 0.451 232 P HA -0.064 nan 4.420 nan 0.000 0.264 232 P C -0.691 176.223 177.300 -0.643 0.000 1.179 232 P CA 0.564 63.220 63.100 -0.741 0.000 0.763 232 P CB 0.518 31.420 31.700 -1.331 0.000 0.806 233 D N 2.386 122.538 120.400 -0.413 0.000 2.639 233 D HA 0.062 4.682 4.640 -0.033 0.000 0.233 233 D C 0.612 176.813 176.300 -0.165 0.000 1.161 233 D CA -0.284 53.603 54.000 -0.189 0.000 1.003 233 D CB -0.419 40.311 40.800 -0.117 0.000 1.034 233 D HN 0.286 nan 8.370 nan 0.000 0.514 234 Y N 0.614 120.872 120.300 -0.069 0.000 2.193 234 Y HA -0.232 4.299 4.550 -0.031 0.000 0.285 234 Y C 2.310 178.198 175.900 -0.019 0.000 1.166 234 Y CA 0.877 58.947 58.100 -0.051 0.000 1.181 234 Y CB -0.133 38.299 38.460 -0.047 0.000 0.976 234 Y HN 0.287 nan 8.280 nan 0.000 0.520 235 L N -0.261 121.059 121.223 0.160 0.000 2.012 235 L HA -0.294 4.026 4.340 -0.033 0.000 0.210 235 L C 2.666 179.565 176.870 0.049 0.000 1.073 235 L CA 2.028 56.925 54.840 0.096 0.000 0.748 235 L CB -0.616 41.496 42.059 0.088 0.000 0.891 235 L HN 0.282 nan 8.230 nan 0.000 0.431 236 Q N -0.059 119.754 119.800 0.021 0.000 2.119 236 Q HA -0.193 4.128 4.340 -0.033 0.000 0.201 236 Q C 2.220 178.217 176.000 -0.005 0.000 0.972 236 Q CA 1.510 57.312 55.803 -0.003 0.000 0.847 236 Q CB -0.055 28.667 28.738 -0.028 0.000 0.903 236 Q HN 0.433 nan 8.270 nan 0.000 0.433 237 M N -0.287 119.305 119.600 -0.013 0.000 2.394 237 M HA -0.056 4.404 4.480 -0.033 0.000 0.264 237 M C 1.854 178.167 176.300 0.021 0.000 1.073 237 M CA 1.043 56.335 55.300 -0.013 0.000 1.111 237 M CB 0.239 32.809 32.600 -0.049 0.000 1.401 237 M HN 0.176 nan 8.290 nan 0.000 0.448 238 S N 0.405 116.127 115.700 0.037 0.000 2.446 238 S HA 0.100 4.550 4.470 -0.033 0.000 0.225 238 S C 1.993 176.606 174.600 0.021 0.000 1.016 238 S CA 0.871 59.093 58.200 0.037 0.000 0.943 238 S CB -0.036 63.192 63.200 0.045 0.000 0.786 238 S HN 0.525 nan 8.310 nan 0.000 0.508 239 A N 1.358 124.190 122.820 0.020 0.000 2.016 239 A HA 0.074 4.374 4.320 -0.033 0.000 0.217 239 A C 0.787 178.378 177.584 0.011 0.000 1.162 239 A CA 0.198 52.242 52.037 0.012 0.000 0.662 239 A CB -0.483 18.524 19.000 0.012 0.000 0.812 239 A HN 0.420 nan 8.150 nan 0.000 0.450 240 D N 0.652 121.063 120.400 0.019 0.000 2.658 240 D HA -0.002 4.618 4.640 -0.033 0.000 0.230 240 D C -0.618 175.702 176.300 0.033 0.000 1.118 240 D CA -0.467 53.551 54.000 0.030 0.000 0.848 240 D CB 0.844 41.675 40.800 0.052 0.000 1.160 240 D HN 0.169 nan 8.370 nan 0.000 0.497 241 P HA -0.232 nan 4.420 nan 0.000 0.213 241 P C 0.985 178.262 177.300 -0.037 0.000 1.170 241 P CA 1.604 64.648 63.100 -0.093 0.000 0.902 241 P CB -0.101 31.429 31.700 -0.283 0.000 0.789 242 Y N -0.380 120.029 120.300 0.182 0.000 2.243 242 Y HA 0.184 4.714 4.550 -0.033 0.000 0.293 242 Y C 1.936 178.002 175.900 0.276 0.000 1.124 242 Y CA 0.985 59.231 58.100 0.243 0.000 1.159 242 Y CB -0.755 37.811 38.460 0.176 0.000 1.008 242 Y HN 0.100 nan 8.280 nan 0.000 0.527 243 G N 0.558 109.557 108.800 0.332 0.000 2.248 243 G HA2 -0.234 3.706 3.960 -0.033 0.000 0.263 243 G HA3 -0.234 3.706 3.960 -0.033 0.000 0.263 243 G C 0.108 175.177 174.900 0.282 0.000 1.082 243 G CA 0.417 45.668 45.100 0.252 0.000 0.863 243 G HN 0.366 nan 8.290 nan 0.000 0.495 244 D N 0.043 120.602 120.400 0.265 0.000 2.333 244 D HA 0.064 4.684 4.640 -0.033 0.000 0.208 244 D C 2.359 178.671 176.300 0.020 0.000 0.984 244 D CA 0.974 55.118 54.000 0.239 0.000 0.873 244 D CB 0.057 41.025 40.800 0.280 0.000 0.935 244 D HN 0.402 nan 8.370 nan 0.000 0.521 245 S N 0.507 116.203 115.700 -0.006 0.000 2.382 245 S HA -0.084 4.366 4.470 -0.033 0.000 0.228 245 S C 1.143 175.639 174.600 -0.174 0.000 1.027 245 S CA 0.799 58.934 58.200 -0.108 0.000 0.991 245 S CB -0.118 63.040 63.200 -0.071 0.000 0.823 245 S HN 0.439 nan 8.310 nan 0.000 0.469 246 M N -0.532 118.984 119.600 -0.140 0.000 2.310 246 M HA 0.418 4.878 4.480 -0.033 0.000 0.242 246 M C -1.238 175.051 176.300 -0.019 0.000 1.000 246 M CA -0.673 54.529 55.300 -0.164 0.000 0.970 246 M CB 0.691 33.258 32.600 -0.055 0.000 2.191 246 M HN 0.002 nan 8.290 nan 0.000 0.470 247 F N 1.203 121.259 119.950 0.175 0.000 2.708 247 F HA 0.762 5.268 4.527 -0.034 0.000 0.300 247 F C -1.020 174.950 175.800 0.283 0.000 1.118 247 F CA -1.414 56.696 58.000 0.184 0.000 1.307 247 F CB -0.082 39.016 39.000 0.164 0.000 0.986 247 F HN 0.509 nan 8.300 nan 0.000 0.522 248 F N 1.205 121.308 119.950 0.254 0.000 2.652 248 F HA 0.507 5.015 4.527 -0.032 0.000 0.320 248 F C -1.893 173.967 175.800 0.100 0.000 1.115 248 F CA -1.671 56.446 58.000 0.195 0.000 1.053 248 F CB 0.971 40.129 39.000 0.262 0.000 1.297 248 F HN 0.123 nan 8.300 nan 0.000 0.471 249 C N 7.880 126.852 119.300 -0.547 0.000 2.716 249 C HA 0.857 5.297 4.460 -0.033 0.000 0.366 249 C C -2.302 172.396 174.990 -0.486 0.000 1.073 249 C CA -0.538 58.274 59.018 -0.344 0.000 1.260 249 C CB 0.240 27.939 27.740 -0.070 0.000 1.755 249 C HN 0.767 nan 8.230 nan 0.000 0.475 250 L N 6.496 127.492 121.223 -0.379 0.000 2.409 250 L HA 0.804 5.124 4.340 -0.033 0.000 0.272 250 L C -0.019 176.756 176.870 -0.158 0.000 0.980 250 L CA -0.073 54.563 54.840 -0.339 0.000 0.826 250 L CB 1.819 43.607 42.059 -0.451 0.000 1.268 250 L HN 0.882 nan 8.230 nan 0.000 0.407 251 R N 2.253 122.666 120.500 -0.145 0.000 2.808 251 R HA 0.954 5.274 4.340 -0.033 0.000 0.272 251 R C -1.044 175.214 176.300 -0.070 0.000 0.995 251 R CA -1.109 54.951 56.100 -0.066 0.000 0.917 251 R CB 2.261 32.516 30.300 -0.075 0.000 1.217 251 R HN 0.497 nan 8.270 nan 0.000 0.471 252 R N 1.365 121.854 120.500 -0.018 0.000 2.792 252 R HA 0.150 4.471 4.340 -0.033 0.000 0.285 252 R C -1.692 174.632 176.300 0.039 0.000 1.207 252 R CA -0.323 55.770 56.100 -0.010 0.000 1.091 252 R CB 1.406 31.680 30.300 -0.043 0.000 1.263 252 R HN 0.987 nan 8.270 nan 0.000 0.403 253 E N 3.865 124.100 120.200 0.059 0.000 2.392 253 E HA 0.485 4.816 4.350 -0.033 0.000 0.269 253 E C -1.491 175.156 176.600 0.078 0.000 0.924 253 E CA -1.074 55.381 56.400 0.091 0.000 0.784 253 E CB 2.723 32.503 29.700 0.132 0.000 1.292 253 E HN 0.592 nan 8.360 nan 0.000 0.447 254 Q N 0.899 120.756 119.800 0.093 0.000 2.617 254 Q HA 0.537 4.858 4.340 -0.033 0.000 0.270 254 Q C -1.440 174.631 176.000 0.118 0.000 0.967 254 Q CA -1.119 54.740 55.803 0.094 0.000 0.887 254 Q CB 1.539 30.329 28.738 0.086 0.000 1.516 254 Q HN 0.615 nan 8.270 nan 0.000 0.395 255 L N -1.365 119.938 121.223 0.133 0.000 3.041 255 L HA 0.885 5.205 4.340 -0.033 0.000 0.278 255 L C -1.677 175.338 176.870 0.242 0.000 1.051 255 L CA -0.854 54.075 54.840 0.148 0.000 0.957 255 L CB 0.520 42.618 42.059 0.064 0.000 1.538 255 L HN 1.127 nan 8.230 nan 0.000 0.393 256 F N -1.326 118.633 119.950 0.014 0.000 2.741 256 F HA 0.896 5.420 4.527 -0.006 0.000 0.311 256 F C -1.019 174.782 175.800 0.001 0.000 1.149 256 F CA -0.639 57.364 58.000 0.004 0.000 0.930 256 F CB 1.008 40.006 39.000 -0.003 0.000 1.312 256 F HN 0.900 nan 8.300 nan 0.000 0.450 257 A N 2.578 125.484 122.820 0.143 0.000 2.310 257 A HA 0.581 4.881 4.320 -0.033 0.000 0.300 257 A C 0.829 178.386 177.584 -0.044 0.000 1.269 257 A CA -0.329 51.734 52.037 0.042 0.000 0.909 257 A CB 0.621 19.806 19.000 0.307 0.000 1.144 257 A HN 0.926 nan 8.150 nan 0.000 0.540 258 R N 1.868 122.155 120.500 -0.356 0.000 2.048 258 R HA 0.089 4.409 4.340 -0.033 0.000 0.224 258 R C -0.181 175.739 176.300 -0.633 0.000 1.163 258 R CA 1.537 57.413 56.100 -0.373 0.000 0.956 258 R CB -0.179 29.936 30.300 -0.308 0.000 0.849 258 R HN 0.828 nan 8.270 nan 0.000 0.435 259 H N -1.740 117.015 119.070 -0.525 0.000 2.690 259 H HA 0.380 4.917 4.556 -0.031 0.000 0.368 259 H C -1.223 173.700 175.328 -0.675 0.000 1.150 259 H CA -0.599 54.973 56.048 -0.793 0.000 1.174 259 H CB 1.513 30.658 29.762 -1.028 0.000 1.684 259 H HN 0.030 nan 8.280 nan 0.000 0.538 260 F N 2.336 121.964 119.950 -0.536 0.000 2.411 260 F HA 0.288 4.793 4.527 -0.036 0.000 0.352 260 F C -0.462 175.205 175.800 -0.222 0.000 1.123 260 F CA -0.762 57.045 58.000 -0.321 0.000 1.044 260 F CB 1.201 40.110 39.000 -0.152 0.000 1.135 260 F HN 0.228 nan 8.300 nan 0.000 0.461 261 W N 1.406 122.929 121.300 0.372 0.000 2.967 261 W HA 0.345 4.989 4.660 -0.028 0.000 0.342 261 W C -0.715 175.974 176.519 0.284 0.000 1.162 261 W CA -1.134 56.389 57.345 0.298 0.000 1.085 261 W CB 1.287 30.911 29.460 0.274 0.000 1.460 261 W HN 0.394 nan 8.180 nan 0.000 0.584 262 N N 0.387 119.372 118.700 0.475 0.000 2.459 262 N HA 0.471 5.191 4.740 -0.033 0.000 0.288 262 N C -0.753 174.825 175.510 0.114 0.000 1.186 262 N CA -0.641 52.535 53.050 0.209 0.000 0.917 262 N CB 1.293 39.869 38.487 0.148 0.000 1.219 262 N HN -0.047 nan 8.380 nan 0.000 0.525 263 R N 0.983 121.479 120.500 -0.008 0.000 2.494 263 R HA 0.448 4.768 4.340 -0.033 0.000 0.305 263 R C -0.861 175.403 176.300 -0.060 0.000 0.959 263 R CA -0.610 55.468 56.100 -0.037 0.000 0.864 263 R CB 1.449 31.717 30.300 -0.053 0.000 1.159 263 R HN 0.585 nan 8.270 nan 0.000 0.446 264 A N 1.188 123.967 122.820 -0.067 0.000 2.371 264 A HA 0.715 5.015 4.320 -0.033 0.000 0.257 264 A C 0.519 178.063 177.584 -0.067 0.000 1.089 264 A CA 0.635 52.634 52.037 -0.063 0.000 0.794 264 A CB 0.486 19.447 19.000 -0.065 0.000 1.029 264 A HN 0.856 nan 8.150 nan 0.000 0.488 265 G N -0.361 108.404 108.800 -0.058 0.000 2.354 265 G HA2 0.453 4.393 3.960 -0.033 0.000 0.582 265 G HA3 0.453 4.393 3.960 -0.033 0.000 0.582 265 G C -0.212 174.658 174.900 -0.050 0.000 1.316 265 G CA -0.063 45.004 45.100 -0.054 0.000 0.995 265 G HN 2.002 nan 8.290 nan 0.000 0.573 266 T N -1.019 113.508 114.554 -0.044 0.000 2.909 266 T HA 0.614 4.944 4.350 -0.033 0.000 0.289 266 T C 0.804 175.478 174.700 -0.043 0.000 1.005 266 T CA -0.627 61.449 62.100 -0.039 0.000 1.084 266 T CB 1.083 69.933 68.868 -0.030 0.000 0.975 266 T HN 0.609 nan 8.240 nan 0.000 0.509 267 M N 3.359 122.934 119.600 -0.042 0.000 2.194 267 M HA 0.236 4.696 4.480 -0.033 0.000 0.347 267 M C 1.649 177.931 176.300 -0.030 0.000 1.439 267 M CA -0.392 54.881 55.300 -0.044 0.000 1.131 267 M CB 0.239 32.811 32.600 -0.046 0.000 1.733 267 M HN 1.088 nan 8.290 nan 0.000 0.467 268 G N 3.599 112.381 108.800 -0.031 0.000 2.484 268 G HA2 -0.099 3.841 3.960 -0.033 0.000 0.215 268 G HA3 -0.099 3.841 3.960 -0.033 0.000 0.215 268 G C 0.252 175.142 174.900 -0.017 0.000 1.219 268 G CA 0.338 45.424 45.100 -0.023 0.000 0.791 268 G HN 0.623 nan 8.290 nan 0.000 0.550 269 D N 1.161 121.550 120.400 -0.018 0.000 2.308 269 D HA 0.335 4.955 4.640 -0.033 0.000 0.251 269 D C -0.149 176.149 176.300 -0.003 0.000 1.127 269 D CA 0.243 54.237 54.000 -0.010 0.000 0.876 269 D CB 1.305 42.099 40.800 -0.011 0.000 1.176 269 D HN -0.002 nan 8.370 nan 0.000 0.446 270 T N 0.863 115.423 114.554 0.009 0.000 2.780 270 T HA 0.202 4.532 4.350 -0.033 0.000 0.294 270 T C 0.684 175.414 174.700 0.050 0.000 0.949 270 T CA -0.756 61.359 62.100 0.025 0.000 1.074 270 T CB 1.046 69.932 68.868 0.030 0.000 0.910 270 T HN 0.040 nan 8.240 nan 0.000 0.501 271 V N 6.498 126.454 119.914 0.070 0.000 2.475 271 V HA 0.073 4.173 4.120 -0.033 0.000 0.292 271 V C -1.775 174.439 176.094 0.200 0.000 1.003 271 V CA -1.333 61.043 62.300 0.126 0.000 1.120 271 V CB -0.672 31.224 31.823 0.121 0.000 0.937 271 V HN 0.743 nan 8.190 nan 0.000 0.476 272 P HA -0.012 nan 4.420 nan 0.000 0.260 272 P C 0.834 178.145 177.300 0.018 0.000 1.172 272 P CA 0.219 63.359 63.100 0.067 0.000 0.760 272 P CB 0.423 32.148 31.700 0.041 0.000 0.773 273 Q N 2.025 121.760 119.800 -0.109 0.000 2.181 273 Q HA -0.137 4.183 4.340 -0.033 0.000 0.205 273 Q C 1.474 177.177 176.000 -0.494 0.000 0.980 273 Q CA 2.006 57.576 55.803 -0.389 0.000 0.862 273 Q CB -0.347 28.257 28.738 -0.224 0.000 0.905 273 Q HN 0.551 nan 8.270 nan 0.000 0.429 274 S N -0.297 115.264 115.700 -0.232 0.000 2.595 274 S HA -0.000 4.450 4.470 -0.033 0.000 0.235 274 S C 1.520 176.050 174.600 -0.117 0.000 0.974 274 S CA 0.346 58.448 58.200 -0.164 0.000 0.942 274 S CB -0.068 63.084 63.200 -0.080 0.000 0.766 274 S HN 0.279 nan 8.310 nan 0.000 0.536 275 L N 0.533 121.708 121.223 -0.080 0.000 2.769 275 L HA 0.407 4.727 4.340 -0.033 0.000 0.240 275 L C -0.209 176.784 176.870 0.206 0.000 1.163 275 L CA -0.459 54.433 54.840 0.085 0.000 0.962 275 L CB 0.090 42.249 42.059 0.167 0.000 1.258 275 L HN 0.547 nan 8.230 nan 0.000 0.513 276 Y N -2.968 117.338 120.300 0.011 0.000 2.750 276 Y HA 0.586 5.116 4.550 -0.033 0.000 0.335 276 Y C -1.212 174.694 175.900 0.011 0.000 1.252 276 Y CA -1.679 56.428 58.100 0.013 0.000 1.064 276 Y CB 0.845 39.315 38.460 0.017 0.000 1.321 276 Y HN -0.314 nan 8.280 nan 0.000 0.451 277 I N 2.508 123.214 120.570 0.228 0.000 2.355 277 I HA 0.336 4.486 4.170 -0.033 0.000 0.288 277 I C -0.103 176.147 176.117 0.222 0.000 0.999 277 I CA -1.461 59.906 61.300 0.111 0.000 1.163 277 I CB 1.171 39.216 38.000 0.075 0.000 1.316 277 I HN 0.638 nan 8.210 nan 0.000 0.454 278 K N 3.324 123.823 120.400 0.166 0.000 2.518 278 K HA 0.242 4.542 4.320 -0.033 0.000 0.276 278 K C 0.634 177.308 176.600 0.123 0.000 0.974 278 K CA 0.261 56.669 56.287 0.201 0.000 0.986 278 K CB 0.899 33.469 32.500 0.116 0.000 0.901 278 K HN 0.906 nan 8.250 nan 0.000 0.497 279 G N 0.640 109.503 108.800 0.106 0.000 3.119 279 G HA2 0.497 4.437 3.960 -0.033 0.000 0.206 279 G HA3 0.497 4.437 3.960 -0.033 0.000 0.206 279 G C -0.688 174.242 174.900 0.050 0.000 1.313 279 G CA -0.400 44.739 45.100 0.065 0.000 1.010 279 G HN 0.605 nan 8.290 nan 0.000 0.578 280 T N -3.528 111.048 114.554 0.037 0.000 2.888 280 T HA 0.707 5.037 4.350 -0.033 0.000 0.288 280 T C 0.907 175.622 174.700 0.024 0.000 1.063 280 T CA 0.488 62.605 62.100 0.029 0.000 1.010 280 T CB 1.207 70.089 68.868 0.023 0.000 1.214 280 T HN 2.296 nan 8.240 nan 0.000 0.533 281 G N 1.532 110.344 108.800 0.020 0.000 2.582 281 G HA2 -0.360 3.580 3.960 -0.033 0.000 0.288 281 G HA3 -0.360 3.580 3.960 -0.033 0.000 0.288 281 G C 1.001 175.910 174.900 0.014 0.000 1.247 281 G CA 1.157 46.267 45.100 0.016 0.000 0.972 281 G HN 1.558 nan 8.290 nan 0.000 0.557 282 M N -0.747 118.860 119.600 0.012 0.000 2.149 282 M HA 0.052 4.513 4.480 -0.033 0.000 0.261 282 M C 2.226 178.530 176.300 0.007 0.000 1.064 282 M CA 2.552 57.857 55.300 0.008 0.000 1.102 282 M CB -0.305 32.300 32.600 0.009 0.000 1.369 282 M HN 0.407 nan 8.290 nan 0.000 0.408 283 R N 0.807 121.314 120.500 0.012 0.000 2.343 283 R HA 0.176 4.496 4.340 -0.033 0.000 0.202 283 R C 2.030 178.343 176.300 0.023 0.000 1.023 283 R CA 0.387 56.493 56.100 0.011 0.000 1.084 283 R CB -0.255 30.056 30.300 0.019 0.000 0.956 283 R HN 0.620 nan 8.270 nan 0.000 0.478 284 A N 0.041 122.877 122.820 0.026 0.000 1.872 284 A HA -0.021 4.280 4.320 -0.033 0.000 0.214 284 A C 1.147 178.766 177.584 0.059 0.000 1.187 284 A CA 0.903 52.967 52.037 0.045 0.000 0.614 284 A CB 0.148 19.169 19.000 0.036 0.000 0.826 284 A HN 0.212 nan 8.150 nan 0.000 0.442 285 S N 0.353 116.068 115.700 0.026 0.000 2.503 285 S HA 0.559 5.009 4.470 -0.033 0.000 0.301 285 S C -2.839 171.722 174.600 -0.064 0.000 1.087 285 S CA -1.782 56.425 58.200 0.012 0.000 1.042 285 S CB 1.143 64.353 63.200 0.018 0.000 1.043 285 S HN 0.257 nan 8.310 nan 0.000 0.489 286 P HA 0.226 nan 4.420 nan 0.000 0.268 286 P C 0.504 177.731 177.300 -0.122 0.000 1.205 286 P CA -0.139 62.820 63.100 -0.235 0.000 0.771 286 P CB 0.337 31.785 31.700 -0.419 0.000 0.858 287 G N 1.472 110.212 108.800 -0.099 0.000 2.666 287 G HA2 0.181 4.121 3.960 -0.033 0.000 0.207 287 G HA3 0.181 4.121 3.960 -0.033 0.000 0.207 287 G C -0.256 174.590 174.900 -0.090 0.000 1.481 287 G CA -0.399 44.660 45.100 -0.068 0.000 1.071 287 G HN 0.596 nan 8.290 nan 0.000 0.572 288 S N -1.867 113.774 115.700 -0.098 0.000 2.549 288 S HA 0.232 4.683 4.470 -0.033 0.000 0.279 288 S C 0.288 174.710 174.600 -0.296 0.000 1.321 288 S CA -0.629 57.473 58.200 -0.164 0.000 1.054 288 S CB 0.155 63.264 63.200 -0.151 0.000 0.899 288 S HN 0.501 nan 8.310 nan 0.000 0.497 289 C N 5.007 124.103 119.300 -0.341 0.000 2.969 289 C HA 0.369 4.809 4.460 -0.033 0.000 0.260 289 C C -0.353 174.294 174.990 -0.571 0.000 1.618 289 C CA -0.666 58.065 59.018 -0.478 0.000 1.774 289 C CB -1.134 26.519 27.740 -0.145 0.000 3.063 289 C HN 0.641 nan 8.230 nan 0.000 0.506 290 V N 1.801 121.371 119.914 -0.573 0.000 2.293 290 V HA 0.374 4.474 4.120 -0.033 0.000 0.275 290 V C -0.761 175.127 176.094 -0.343 0.000 1.021 290 V CA -0.354 61.754 62.300 -0.320 0.000 0.815 290 V CB -0.206 31.525 31.823 -0.154 0.000 1.025 290 V HN 0.432 nan 8.190 nan 0.000 0.448 291 Y N 2.193 122.513 120.300 0.033 0.000 2.387 291 Y HA 0.706 5.237 4.550 -0.032 0.000 0.330 291 Y C 0.681 176.618 175.900 0.062 0.000 1.133 291 Y CA -0.672 57.461 58.100 0.054 0.000 1.152 291 Y CB 2.107 40.565 38.460 -0.003 0.000 1.215 291 Y HN 0.628 nan 8.280 nan 0.000 0.466 292 S N 2.587 118.457 115.700 0.284 0.000 2.668 292 S HA 0.568 5.018 4.470 -0.033 0.000 0.277 292 S C -3.347 171.395 174.600 0.237 0.000 1.170 292 S CA -1.468 56.869 58.200 0.228 0.000 0.994 292 S CB 2.272 65.642 63.200 0.283 0.000 1.051 292 S HN 0.393 nan 8.310 nan 0.000 0.484 293 P HA 0.401 nan 4.420 nan 0.000 0.287 293 P C -0.402 176.874 177.300 -0.041 0.000 1.270 293 P CA -0.511 62.612 63.100 0.038 0.000 0.844 293 P CB 1.434 33.142 31.700 0.014 0.000 1.068 294 S N 2.498 118.117 115.700 -0.136 0.000 2.499 294 S HA 0.384 4.834 4.470 -0.033 0.000 0.275 294 S C -1.913 172.573 174.600 -0.190 0.000 1.257 294 S CA -1.185 56.959 58.200 -0.092 0.000 1.050 294 S CB 0.008 63.141 63.200 -0.113 0.000 0.937 294 S HN 0.350 nan 8.310 nan 0.000 0.490 295 P HA 0.332 nan 4.420 nan 0.000 0.274 295 P C -0.443 176.708 177.300 -0.248 0.000 1.260 295 P CA -0.440 62.533 63.100 -0.211 0.000 0.793 295 P CB 0.797 32.411 31.700 -0.143 0.000 1.048 296 S N -1.343 114.169 115.700 -0.313 0.000 2.596 296 S HA 0.475 4.925 4.470 -0.033 0.000 0.305 296 S C -0.773 173.690 174.600 -0.228 0.000 1.086 296 S CA -0.598 57.378 58.200 -0.373 0.000 0.909 296 S CB -0.216 62.510 63.200 -0.790 0.000 1.106 296 S HN 0.686 nan 8.310 nan 0.000 0.450 297 G N 2.676 111.483 108.800 0.012 0.000 2.325 297 G HA2 0.516 4.456 3.960 -0.033 0.000 0.298 297 G HA3 0.516 4.456 3.960 -0.033 0.000 0.298 297 G C 0.561 175.592 174.900 0.218 0.000 1.134 297 G CA -0.004 45.181 45.100 0.142 0.000 0.876 297 G HN 0.785 nan 8.290 nan 0.000 0.452 298 S N 1.508 117.398 115.700 0.316 0.000 2.184 298 S HA 0.138 4.588 4.470 -0.033 0.000 0.202 298 S C 1.050 175.744 174.600 0.156 0.000 1.373 298 S CA -0.278 58.096 58.200 0.290 0.000 1.117 298 S CB -0.222 63.076 63.200 0.162 0.000 0.715 298 S HN 0.376 nan 8.310 nan 0.000 0.427 299 I N 1.040 121.666 120.570 0.093 0.000 2.710 299 I HA 0.144 4.295 4.170 -0.033 0.000 0.286 299 I C -0.070 176.085 176.117 0.064 0.000 1.181 299 I CA 0.414 61.752 61.300 0.064 0.000 1.430 299 I CB 0.815 38.834 38.000 0.032 0.000 1.367 299 I HN 0.208 nan 8.210 nan 0.000 0.577 300 V N 6.845 126.795 119.914 0.059 0.000 2.347 300 V HA 0.581 4.682 4.120 -0.033 0.000 0.280 300 V C -0.172 175.945 176.094 0.039 0.000 1.021 300 V CA 0.098 62.431 62.300 0.055 0.000 0.847 300 V CB 1.478 33.339 31.823 0.063 0.000 0.990 300 V HN 0.860 nan 8.190 nan 0.000 0.444 301 T N 3.110 117.683 114.554 0.031 0.000 2.916 301 T HA 0.402 4.732 4.350 -0.033 0.000 0.292 301 T C 1.152 175.863 174.700 0.018 0.000 1.055 301 T CA 0.147 62.260 62.100 0.021 0.000 1.009 301 T CB 1.946 70.823 68.868 0.015 0.000 1.118 301 T HN 1.019 nan 8.240 nan 0.000 0.497 302 S N 1.529 117.237 115.700 0.013 0.000 2.436 302 S HA -0.043 4.407 4.470 -0.033 0.000 0.228 302 S C 1.245 175.848 174.600 0.004 0.000 1.014 302 S CA 0.779 58.985 58.200 0.011 0.000 0.950 302 S CB -0.298 62.907 63.200 0.008 0.000 0.784 302 S HN 0.770 nan 8.310 nan 0.000 0.504 303 D N 2.528 122.930 120.400 0.003 0.000 2.221 303 D HA -0.067 4.553 4.640 -0.033 0.000 0.204 303 D C 1.585 177.884 176.300 -0.003 0.000 0.982 303 D CA 1.588 55.588 54.000 -0.001 0.000 0.857 303 D CB -0.286 40.514 40.800 -0.000 0.000 0.934 303 D HN 0.700 nan 8.370 nan 0.000 0.475 304 S N -0.303 115.395 115.700 -0.002 0.000 2.583 304 S HA 0.144 4.594 4.470 -0.033 0.000 0.239 304 S C 0.536 175.122 174.600 -0.022 0.000 0.966 304 S CA -0.619 57.576 58.200 -0.008 0.000 0.973 304 S CB 0.553 63.752 63.200 -0.002 0.000 0.794 304 S HN -0.100 nan 8.310 nan 0.000 0.463 305 Q N 0.998 120.786 119.800 -0.020 0.000 2.373 305 Q HA 0.450 4.770 4.340 -0.033 0.000 0.255 305 Q C 0.373 176.323 176.000 -0.084 0.000 0.980 305 Q CA -0.167 55.615 55.803 -0.035 0.000 0.882 305 Q CB 1.079 29.818 28.738 0.001 0.000 1.249 305 Q HN 0.391 nan 8.270 nan 0.000 0.438 306 L N 2.655 123.741 121.223 -0.228 0.000 2.638 306 L HA 0.411 4.731 4.340 -0.033 0.000 0.232 306 L C -0.624 176.036 176.870 -0.350 0.000 1.099 306 L CA 0.411 55.042 54.840 -0.349 0.000 0.883 306 L CB 0.277 41.953 42.059 -0.640 0.000 1.136 306 L HN 0.624 nan 8.230 nan 0.000 0.492 307 F N -1.040 118.974 119.950 0.105 0.000 2.629 307 F HA 0.302 4.811 4.527 -0.030 0.000 0.386 307 F C 1.422 177.211 175.800 -0.019 0.000 1.135 307 F CA -0.764 57.280 58.000 0.073 0.000 1.116 307 F CB 0.278 39.299 39.000 0.036 0.000 1.426 307 F HN -0.165 nan 8.300 nan 0.000 0.501 308 N N -0.659 118.153 118.700 0.187 0.000 2.765 308 N HA -0.232 4.488 4.740 -0.033 0.000 0.248 308 N C -1.081 174.387 175.510 -0.071 0.000 1.063 308 N CA 0.773 53.834 53.050 0.018 0.000 0.862 308 N CB -0.769 37.728 38.487 0.017 0.000 1.145 308 N HN 0.371 nan 8.380 nan 0.000 0.581 309 K N 0.391 120.710 120.400 -0.134 0.000 2.259 309 K HA 0.481 4.781 4.320 -0.033 0.000 0.249 309 K C -2.599 173.657 176.600 -0.574 0.000 0.942 309 K CA -1.666 54.419 56.287 -0.337 0.000 0.816 309 K CB 2.192 34.445 32.500 -0.412 0.000 1.155 309 K HN -0.126 nan 8.250 nan 0.000 0.428 310 P HA 0.221 nan 4.420 nan 0.000 0.284 310 P C -1.428 175.167 177.300 -1.174 0.000 1.258 310 P CA -0.409 62.195 63.100 -0.827 0.000 0.824 310 P CB 0.712 31.938 31.700 -0.789 0.000 1.038 311 Y N 0.026 119.863 120.300 -0.771 0.000 2.406 311 Y HA 0.375 4.904 4.550 -0.036 0.000 0.340 311 Y C -0.477 175.008 175.900 -0.692 0.000 0.975 311 Y CA -0.525 57.224 58.100 -0.584 0.000 1.056 311 Y CB 1.805 40.194 38.460 -0.118 0.000 1.210 311 Y HN 0.353 nan 8.280 nan 0.000 0.448 312 W N 4.757 126.173 121.300 0.193 0.000 2.376 312 W HA 0.612 5.253 4.660 -0.032 0.000 0.312 312 W C -0.993 175.659 176.519 0.221 0.000 1.060 312 W CA -0.930 56.497 57.345 0.137 0.000 1.221 312 W CB 0.902 30.445 29.460 0.140 0.000 1.281 312 W HN 0.276 nan 8.180 nan 0.000 0.456 313 L N 5.646 127.052 121.223 0.306 0.000 2.395 313 L HA 0.119 4.439 4.340 -0.033 0.000 0.268 313 L C 1.744 178.775 176.870 0.268 0.000 1.223 313 L CA -0.625 54.375 54.840 0.266 0.000 1.093 313 L CB -0.668 41.421 42.059 0.051 0.000 1.349 313 L HN 0.657 nan 8.230 nan 0.000 0.427 314 H N 1.669 120.869 119.070 0.218 0.000 2.293 314 H HA 0.000 4.536 4.556 -0.033 0.000 0.300 314 H C -0.045 175.358 175.328 0.124 0.000 1.082 314 H CA 0.751 56.898 56.048 0.165 0.000 1.308 314 H CB -0.028 29.830 29.762 0.159 0.000 1.375 314 H HN 0.413 nan 8.280 nan 0.000 0.495 315 K N 0.410 120.412 120.400 -0.663 0.000 2.695 315 K HA 0.562 4.863 4.320 -0.033 0.000 0.255 315 K C -0.784 175.629 176.600 -0.312 0.000 1.016 315 K CA 0.016 56.099 56.287 -0.340 0.000 0.928 315 K CB 2.778 35.169 32.500 -0.181 0.000 1.235 315 K HN 0.446 nan 8.250 nan 0.000 0.467 316 A N 1.730 124.490 122.820 -0.100 0.000 2.567 316 A HA -0.083 4.217 4.320 -0.033 0.000 0.236 316 A C 1.259 178.871 177.584 0.047 0.000 1.088 316 A CA 0.521 52.582 52.037 0.041 0.000 0.776 316 A CB 0.234 19.311 19.000 0.129 0.000 1.033 316 A HN 0.866 nan 8.150 nan 0.000 0.513 317 Q N 0.670 120.530 119.800 0.101 0.000 2.163 317 Q HA 0.262 4.582 4.340 -0.033 0.000 0.198 317 Q C 1.067 177.092 176.000 0.042 0.000 0.954 317 Q CA 1.274 57.115 55.803 0.064 0.000 0.851 317 Q CB -0.736 28.043 28.738 0.069 0.000 0.928 317 Q HN 0.825 nan 8.270 nan 0.000 0.459 318 G N -0.623 108.230 108.800 0.089 0.000 2.531 318 G HA2 0.159 4.099 3.960 -0.033 0.000 0.253 318 G HA3 0.159 4.099 3.960 -0.033 0.000 0.253 318 G C -0.177 174.763 174.900 0.066 0.000 1.439 318 G CA -0.088 45.040 45.100 0.047 0.000 1.056 318 G HN 0.428 nan 8.290 nan 0.000 0.555 319 H N -1.048 118.139 119.070 0.195 0.000 2.497 319 H HA 0.089 4.626 4.556 -0.032 0.000 0.282 319 H C 0.759 176.233 175.328 0.243 0.000 1.003 319 H CA -0.072 56.102 56.048 0.210 0.000 1.307 319 H CB 0.410 30.319 29.762 0.245 0.000 1.437 319 H HN 0.233 nan 8.280 nan 0.000 0.544 320 N N 1.387 120.342 118.700 0.426 0.000 2.458 320 N HA -0.074 4.646 4.740 -0.033 0.000 0.270 320 N C -0.789 174.857 175.510 0.227 0.000 1.102 320 N CA 0.104 53.386 53.050 0.386 0.000 0.967 320 N CB 0.512 39.317 38.487 0.530 0.000 1.078 320 N HN 0.234 nan 8.380 nan 0.000 0.471 321 N N 2.873 121.601 118.700 0.046 0.000 3.271 321 N HA 0.160 4.880 4.740 -0.033 0.000 0.303 321 N C 0.482 175.787 175.510 -0.341 0.000 1.415 321 N CA 0.337 53.330 53.050 -0.094 0.000 1.159 321 N CB -0.435 38.020 38.487 -0.054 0.000 1.432 321 N HN 0.864 nan 8.380 nan 0.000 0.521 322 G N 0.140 108.436 108.800 -0.840 0.000 2.162 322 G HA2 -0.269 3.671 3.960 -0.033 0.000 0.260 322 G HA3 -0.269 3.671 3.960 -0.033 0.000 0.260 322 G C 0.125 174.662 174.900 -0.606 0.000 0.976 322 G CA 0.244 44.545 45.100 -1.331 0.000 0.655 322 G HN 0.331 nan 8.290 nan 0.000 0.533 323 V N 1.153 120.836 119.914 -0.386 0.000 2.446 323 V HA 0.220 4.320 4.120 -0.033 0.000 0.276 323 V C 1.228 177.113 176.094 -0.347 0.000 1.030 323 V CA 0.071 62.121 62.300 -0.417 0.000 1.033 323 V CB 0.904 32.321 31.823 -0.676 0.000 0.993 323 V HN 0.434 nan 8.190 nan 0.000 0.477 324 C N 6.069 125.259 119.300 -0.184 0.000 2.145 324 C HA 0.277 4.717 4.460 -0.033 0.000 0.374 324 C C 0.408 175.409 174.990 0.017 0.000 1.035 324 C CA -1.358 57.673 59.018 0.022 0.000 1.431 324 C CB -1.797 26.002 27.740 0.097 0.000 1.789 324 C HN 0.856 nan 8.230 nan 0.000 0.483 325 W N 1.982 123.426 121.300 0.240 0.000 2.181 325 W HA 0.284 4.924 4.660 -0.033 0.000 0.335 325 W C 1.206 177.887 176.519 0.269 0.000 1.310 325 W CA 0.366 57.830 57.345 0.198 0.000 1.226 325 W CB -0.081 29.504 29.460 0.208 0.000 1.155 325 W HN 0.807 nan 8.180 nan 0.000 0.565 326 H N 0.307 119.553 119.070 0.294 0.000 3.237 326 H HA -0.250 4.286 4.556 -0.033 0.000 0.231 326 H C 0.296 175.694 175.328 0.116 0.000 1.148 326 H CA 1.032 57.173 56.048 0.155 0.000 1.155 326 H CB -1.870 27.985 29.762 0.156 0.000 1.210 326 H HN 0.542 nan 8.280 nan 0.000 0.317 327 N N 0.110 118.928 118.700 0.196 0.000 2.725 327 N HA -0.209 4.511 4.740 -0.033 0.000 0.251 327 N C -0.232 175.301 175.510 0.037 0.000 1.031 327 N CA 1.501 54.611 53.050 0.101 0.000 0.720 327 N CB -0.697 37.829 38.487 0.065 0.000 0.930 327 N HN 0.739 nan 8.380 nan 0.000 0.543 328 Q N -0.721 119.126 119.800 0.078 0.000 2.528 328 Q HA 0.798 5.118 4.340 -0.033 0.000 0.289 328 Q C -1.162 174.833 176.000 -0.009 0.000 1.091 328 Q CA -0.893 54.904 55.803 -0.010 0.000 0.797 328 Q CB 2.389 31.180 28.738 0.090 0.000 1.466 328 Q HN 0.231 nan 8.270 nan 0.000 0.436 329 L N 0.949 122.069 121.223 -0.173 0.000 2.611 329 L HA 0.503 4.823 4.340 -0.033 0.000 0.260 329 L C -2.122 174.594 176.870 -0.256 0.000 0.924 329 L CA -0.103 54.704 54.840 -0.056 0.000 0.901 329 L CB 1.620 43.627 42.059 -0.087 0.000 1.369 329 L HN 0.489 nan 8.230 nan 0.000 0.415 330 F N 4.546 124.433 119.950 -0.105 0.000 2.444 330 F HA 0.683 5.190 4.527 -0.034 0.000 0.342 330 F C -0.130 175.650 175.800 -0.033 0.000 1.121 330 F CA -0.819 57.092 58.000 -0.147 0.000 0.997 330 F CB 2.033 40.867 39.000 -0.277 0.000 1.130 330 F HN 0.091 nan 8.300 nan 0.000 0.454 331 V N 2.882 122.911 119.914 0.191 0.000 2.357 331 V HA 0.407 4.507 4.120 -0.033 0.000 0.284 331 V C -0.279 175.959 176.094 0.239 0.000 1.018 331 V CA -0.631 61.824 62.300 0.259 0.000 0.841 331 V CB 1.492 33.517 31.823 0.337 0.000 0.991 331 V HN 0.767 nan 8.190 nan 0.000 0.437 332 T N 4.882 119.551 114.554 0.193 0.000 2.749 332 T HA 0.674 5.004 4.350 -0.033 0.000 0.287 332 T C -0.282 174.547 174.700 0.216 0.000 0.970 332 T CA -0.358 61.838 62.100 0.160 0.000 0.980 332 T CB 1.507 70.449 68.868 0.123 0.000 0.924 332 T HN 0.353 nan 8.240 nan 0.000 0.456 333 V N 3.490 123.517 119.914 0.188 0.000 2.876 333 V HA 0.717 4.817 4.120 -0.033 0.000 0.312 333 V C -0.755 175.454 176.094 0.192 0.000 1.085 333 V CA -0.782 61.656 62.300 0.230 0.000 0.945 333 V CB 2.443 34.399 31.823 0.221 0.000 1.017 333 V HN 0.696 nan 8.190 nan 0.000 0.428 334 V N 2.525 122.577 119.914 0.230 0.000 2.612 334 V HA 0.567 4.667 4.120 -0.033 0.000 0.301 334 V C -1.487 174.754 176.094 0.245 0.000 1.059 334 V CA -0.416 61.958 62.300 0.124 0.000 0.886 334 V CB 1.954 33.751 31.823 -0.042 0.000 1.007 334 V HN 1.021 nan 8.190 nan 0.000 0.426 335 D N 2.428 122.948 120.400 0.200 0.000 2.478 335 D HA 0.369 4.989 4.640 -0.033 0.000 0.240 335 D C 0.622 176.965 176.300 0.072 0.000 1.364 335 D CA 0.191 54.336 54.000 0.242 0.000 0.987 335 D CB 1.989 42.991 40.800 0.336 0.000 1.328 335 D HN 0.613 nan 8.370 nan 0.000 0.584 336 T N -0.463 114.099 114.554 0.013 0.000 3.105 336 T HA 0.031 4.361 4.350 -0.033 0.000 0.253 336 T C 1.402 176.082 174.700 -0.034 0.000 1.047 336 T CA 0.541 62.555 62.100 -0.144 0.000 0.944 336 T CB -0.164 68.582 68.868 -0.203 0.000 1.016 336 T HN 0.317 nan 8.240 nan 0.000 0.544 337 T N -0.086 114.493 114.554 0.043 0.000 3.215 337 T HA 0.231 4.561 4.350 -0.033 0.000 0.254 337 T C 0.831 175.557 174.700 0.043 0.000 1.149 337 T CA -0.329 61.806 62.100 0.057 0.000 1.042 337 T CB -0.373 68.540 68.868 0.075 0.000 0.966 337 T HN 0.396 nan 8.240 nan 0.000 0.534 338 R N 1.190 121.707 120.500 0.028 0.000 2.687 338 R HA 0.266 4.587 4.340 -0.033 0.000 0.264 338 R C 0.219 176.558 176.300 0.065 0.000 1.715 338 R CA -0.035 56.090 56.100 0.042 0.000 1.633 338 R CB 0.879 31.197 30.300 0.029 0.000 1.353 338 R HN 0.410 nan 8.270 nan 0.000 0.653 339 S N -1.646 114.050 115.700 -0.006 0.000 2.602 339 S HA 0.001 4.451 4.470 -0.033 0.000 0.240 339 S C 0.679 175.183 174.600 -0.161 0.000 0.992 339 S CA -0.556 57.557 58.200 -0.144 0.000 0.971 339 S CB 0.247 63.350 63.200 -0.161 0.000 0.855 339 S HN 0.308 nan 8.310 nan 0.000 0.481 340 T N 2.098 116.639 114.554 -0.022 0.000 2.871 340 T HA 0.187 4.517 4.350 -0.033 0.000 0.296 340 T C -0.277 174.424 174.700 0.001 0.000 0.998 340 T CA -0.288 61.810 62.100 -0.003 0.000 1.162 340 T CB -0.311 68.578 68.868 0.034 0.000 0.947 340 T HN 0.442 nan 8.240 nan 0.000 0.536 341 N N 2.912 121.591 118.700 -0.035 0.000 2.437 341 N HA 0.353 5.073 4.740 -0.033 0.000 0.259 341 N C -0.141 175.378 175.510 0.016 0.000 0.983 341 N CA -0.777 52.260 53.050 -0.022 0.000 0.937 341 N CB 1.019 39.448 38.487 -0.096 0.000 1.122 341 N HN 0.515 nan 8.380 nan 0.000 0.499 342 L N 1.632 122.881 121.223 0.043 0.000 2.506 342 L HA 0.093 4.413 4.340 -0.033 0.000 0.281 342 L C 0.527 177.418 176.870 0.035 0.000 1.228 342 L CA 0.303 55.166 54.840 0.038 0.000 0.850 342 L CB 0.051 42.134 42.059 0.040 0.000 1.110 342 L HN 0.454 nan 8.230 nan 0.000 0.496 343 T N 3.581 118.161 114.554 0.043 0.000 2.770 343 T HA 0.628 4.958 4.350 -0.033 0.000 0.283 343 T C -0.338 174.410 174.700 0.080 0.000 0.988 343 T CA -0.320 61.815 62.100 0.059 0.000 0.957 343 T CB 1.051 69.949 68.868 0.049 0.000 0.930 343 T HN 0.157 nan 8.240 nan 0.000 0.443 344 I N 3.110 123.752 120.570 0.120 0.000 2.693 344 I HA 0.705 4.855 4.170 -0.033 0.000 0.303 344 I C -0.171 176.079 176.117 0.221 0.000 1.025 344 I CA -0.705 60.677 61.300 0.137 0.000 1.086 344 I CB 1.832 39.892 38.000 0.100 0.000 1.268 344 I HN 0.859 nan 8.210 nan 0.000 0.440 345 C N 2.906 122.333 119.300 0.213 0.000 2.931 345 C HA 0.960 5.400 4.460 -0.033 0.000 0.370 345 C C -0.565 174.580 174.990 0.259 0.000 1.071 345 C CA -0.816 58.374 59.018 0.287 0.000 1.266 345 C CB 0.429 28.330 27.740 0.269 0.000 1.691 345 C HN 1.082 nan 8.230 nan 0.000 0.511 346 A N 2.723 125.692 122.820 0.248 0.000 2.384 346 A HA 0.987 5.287 4.320 -0.033 0.000 0.312 346 A C 0.096 177.686 177.584 0.011 0.000 1.113 346 A CA 0.083 52.193 52.037 0.123 0.000 0.779 346 A CB 1.372 20.415 19.000 0.072 0.000 1.307 346 A HN 2.157 nan 8.150 nan 0.000 0.436 347 S N 0.005 115.592 115.700 -0.189 0.000 2.646 347 S HA 0.433 4.883 4.470 -0.033 0.000 0.276 347 S C 0.689 175.133 174.600 -0.261 0.000 1.222 347 S CA 0.261 58.155 58.200 -0.509 0.000 1.014 347 S CB 1.117 63.882 63.200 -0.724 0.000 0.991 347 S HN 0.608 nan 8.310 nan 0.000 0.533 348 T N 1.074 115.468 114.554 -0.267 0.000 2.896 348 T HA 0.028 4.358 4.350 -0.033 0.000 0.263 348 T C 0.525 175.151 174.700 -0.123 0.000 1.050 348 T CA 0.922 62.940 62.100 -0.136 0.000 1.140 348 T CB -0.190 68.614 68.868 -0.107 0.000 0.877 348 T HN 0.568 nan 8.240 nan 0.000 0.457 349 Q N 1.115 120.817 119.800 -0.163 0.000 2.340 349 Q HA 0.321 4.641 4.340 -0.033 0.000 0.249 349 Q C 1.295 177.237 176.000 -0.096 0.000 0.957 349 Q CA -0.051 55.685 55.803 -0.111 0.000 0.882 349 Q CB 1.272 29.945 28.738 -0.107 0.000 1.235 349 Q HN 0.133 nan 8.270 nan 0.000 0.439 350 S N 2.024 117.688 115.700 -0.059 0.000 2.362 350 S HA -0.027 4.423 4.470 -0.033 0.000 0.221 350 S C -0.811 173.768 174.600 -0.034 0.000 1.032 350 S CA 0.611 58.786 58.200 -0.043 0.000 0.973 350 S CB -0.665 62.518 63.200 -0.028 0.000 0.849 350 S HN 0.490 nan 8.310 nan 0.000 0.465 351 P HA 0.153 nan 4.420 nan 0.000 0.225 351 P C -0.370 176.926 177.300 -0.007 0.000 1.148 351 P CA 0.480 63.572 63.100 -0.012 0.000 0.779 351 P CB -0.016 31.679 31.700 -0.008 0.000 0.780 352 V N -0.826 119.072 119.914 -0.026 0.000 4.700 352 V HA -0.106 3.994 4.120 -0.033 0.000 0.388 352 V C -2.022 174.090 176.094 0.030 0.000 0.654 352 V CA -0.953 61.340 62.300 -0.012 0.000 1.587 352 V CB -2.136 29.703 31.823 0.026 0.000 1.932 352 V HN 0.283 nan 8.190 nan 0.000 0.480 353 P HA 0.107 nan 4.420 nan 0.000 0.264 353 P C 1.151 178.512 177.300 0.102 0.000 1.179 353 P CA 0.906 64.038 63.100 0.054 0.000 0.763 353 P CB 0.852 32.576 31.700 0.041 0.000 0.806 354 G N 1.158 110.007 108.800 0.080 0.000 2.920 354 G HA2 -0.023 3.917 3.960 -0.033 0.000 0.208 354 G HA3 -0.023 3.917 3.960 -0.033 0.000 0.208 354 G C 0.534 175.496 174.900 0.103 0.000 1.159 354 G CA 0.214 45.367 45.100 0.088 0.000 0.784 354 G HN 0.553 nan 8.290 nan 0.000 0.535 355 Q N -0.109 119.760 119.800 0.115 0.000 2.333 355 Q HA 0.478 4.798 4.340 -0.033 0.000 0.267 355 Q C -1.402 174.706 176.000 0.181 0.000 1.012 355 Q CA -1.135 54.742 55.803 0.123 0.000 0.824 355 Q CB 1.259 30.044 28.738 0.079 0.000 1.290 355 Q HN 0.216 nan 8.270 nan 0.000 0.449 356 Y N 2.857 123.198 120.300 0.069 0.000 2.359 356 Y HA 0.435 4.966 4.550 -0.033 0.000 0.330 356 Y C -0.896 175.053 175.900 0.081 0.000 1.143 356 Y CA 0.216 58.359 58.100 0.071 0.000 1.318 356 Y CB 0.966 39.423 38.460 -0.006 0.000 1.234 356 Y HN 0.694 nan 8.280 nan 0.000 0.522 357 D N 4.433 124.419 120.400 -0.689 0.000 2.354 357 D HA 0.309 4.930 4.640 -0.033 0.000 0.230 357 D C 0.300 176.279 176.300 -0.535 0.000 1.361 357 D CA 0.189 53.881 54.000 -0.514 0.000 0.992 357 D CB 1.107 41.823 40.800 -0.140 0.000 1.409 357 D HN 0.718 nan 8.370 nan 0.000 0.573 358 A N 2.480 124.901 122.820 -0.666 0.000 1.971 358 A HA -0.244 4.057 4.320 -0.033 0.000 0.222 358 A C 2.034 179.595 177.584 -0.038 0.000 1.182 358 A CA 2.763 54.623 52.037 -0.295 0.000 0.649 358 A CB -1.027 17.905 19.000 -0.114 0.000 0.818 358 A HN 0.696 nan 8.150 nan 0.000 0.458 359 T N -2.168 112.361 114.554 -0.040 0.000 2.962 359 T HA -0.071 4.260 4.350 -0.033 0.000 0.270 359 T C 1.307 176.028 174.700 0.035 0.000 1.088 359 T CA 1.530 63.632 62.100 0.003 0.000 1.127 359 T CB -0.371 68.488 68.868 -0.016 0.000 0.883 359 T HN 0.585 nan 8.240 nan 0.000 0.493 360 K N 0.428 120.873 120.400 0.075 0.000 2.504 360 K HA 0.287 4.587 4.320 -0.033 0.000 0.199 360 K C -0.932 175.583 176.600 -0.141 0.000 1.028 360 K CA -0.132 56.147 56.287 -0.013 0.000 1.164 360 K CB 0.033 32.492 32.500 -0.068 0.000 0.877 360 K HN 0.368 nan 8.250 nan 0.000 0.508 361 F N 0.870 120.798 119.950 -0.037 0.000 2.557 361 F HA 0.335 4.842 4.527 -0.033 0.000 0.316 361 F C -0.121 175.683 175.800 0.007 0.000 1.141 361 F CA -1.063 56.942 58.000 0.009 0.000 0.922 361 F CB 1.626 40.644 39.000 0.029 0.000 1.194 361 F HN -0.355 nan 8.300 nan 0.000 0.443 362 K N 2.167 122.675 120.400 0.181 0.000 2.183 362 K HA 0.434 4.734 4.320 -0.033 0.000 0.274 362 K C -0.718 175.920 176.600 0.063 0.000 1.009 362 K CA -0.920 55.402 56.287 0.058 0.000 0.888 362 K CB 1.438 33.975 32.500 0.063 0.000 1.078 362 K HN 0.483 nan 8.250 nan 0.000 0.459 363 Q N 2.280 122.021 119.800 -0.098 0.000 2.290 363 Q HA 0.310 4.630 4.340 -0.033 0.000 0.259 363 Q C -1.579 174.287 176.000 -0.223 0.000 0.941 363 Q CA -0.123 55.657 55.803 -0.039 0.000 0.912 363 Q CB 0.745 29.477 28.738 -0.010 0.000 1.244 363 Q HN 0.363 nan 8.270 nan 0.000 0.441 364 Y N -0.098 120.233 120.300 0.051 0.000 2.598 364 Y HA 0.677 5.207 4.550 -0.034 0.000 0.340 364 Y C -0.114 175.788 175.900 0.004 0.000 1.038 364 Y CA -0.936 57.181 58.100 0.028 0.000 1.100 364 Y CB 2.474 40.947 38.460 0.021 0.000 1.281 364 Y HN 0.437 nan 8.280 nan 0.000 0.488 365 S N 2.113 117.890 115.700 0.129 0.000 2.647 365 S HA 0.681 5.131 4.470 -0.033 0.000 0.300 365 S C -1.309 173.264 174.600 -0.045 0.000 1.129 365 S CA -0.744 57.459 58.200 0.005 0.000 1.029 365 S CB 0.303 63.452 63.200 -0.084 0.000 1.007 365 S HN 0.515 nan 8.310 nan 0.000 0.484 366 R N 2.822 123.311 120.500 -0.019 0.000 2.686 366 R HA 0.416 4.736 4.340 -0.033 0.000 0.283 366 R C -1.043 175.284 176.300 0.045 0.000 0.978 366 R CA -0.635 55.457 56.100 -0.013 0.000 0.897 366 R CB 1.456 31.757 30.300 0.001 0.000 1.192 366 R HN 0.856 nan 8.270 nan 0.000 0.457 367 H N 1.160 120.182 119.070 -0.079 0.000 2.572 367 H HA 0.553 5.089 4.556 -0.033 0.000 0.359 367 H C -0.974 174.347 175.328 -0.011 0.000 1.134 367 H CA -0.824 55.196 56.048 -0.048 0.000 1.187 367 H CB 1.905 31.632 29.762 -0.059 0.000 1.597 367 H HN 0.174 nan 8.280 nan 0.000 0.524 368 V N 3.375 123.100 119.914 -0.315 0.000 2.732 368 V HA 0.244 4.344 4.120 -0.033 0.000 0.310 368 V C -0.431 175.397 176.094 -0.444 0.000 1.053 368 V CA -0.637 61.496 62.300 -0.278 0.000 0.957 368 V CB 1.754 33.522 31.823 -0.092 0.000 1.018 368 V HN 0.743 nan 8.190 nan 0.000 0.452 369 E N 1.830 121.929 120.200 -0.170 0.000 2.302 369 E HA 0.375 4.705 4.350 -0.033 0.000 0.263 369 E C -1.106 175.554 176.600 0.101 0.000 0.897 369 E CA -0.294 56.084 56.400 -0.037 0.000 0.809 369 E CB 1.544 31.320 29.700 0.127 0.000 1.270 369 E HN 0.738 nan 8.360 nan 0.000 0.410 370 E N 3.931 124.109 120.200 -0.037 0.000 2.165 370 E HA 0.372 4.702 4.350 -0.033 0.000 0.266 370 E C -1.159 175.323 176.600 -0.196 0.000 0.889 370 E CA -0.521 55.863 56.400 -0.026 0.000 0.756 370 E CB 0.728 30.390 29.700 -0.063 0.000 1.131 370 E HN 0.415 nan 8.360 nan 0.000 0.411 371 Y N 1.572 121.800 120.300 -0.121 0.000 2.686 371 Y HA 0.462 4.992 4.550 -0.033 0.000 0.330 371 Y C -0.264 175.479 175.900 -0.262 0.000 1.082 371 Y CA -0.789 57.173 58.100 -0.231 0.000 1.158 371 Y CB 1.807 40.062 38.460 -0.341 0.000 1.333 371 Y HN 0.436 nan 8.280 nan 0.000 0.519 372 D N 1.056 121.369 120.400 -0.145 0.000 2.400 372 D HA 0.194 4.814 4.640 -0.033 0.000 0.197 372 D C -2.088 174.037 176.300 -0.291 0.000 1.295 372 D CA -0.147 53.733 54.000 -0.200 0.000 0.878 372 D CB 0.691 41.406 40.800 -0.142 0.000 1.659 372 D HN 0.526 nan 8.370 nan 0.000 0.546 373 L N 2.348 123.345 121.223 -0.376 0.000 2.322 373 L HA 0.528 4.848 4.340 -0.033 0.000 0.279 373 L C 0.178 176.716 176.870 -0.553 0.000 1.036 373 L CA -0.591 53.935 54.840 -0.524 0.000 0.807 373 L CB 1.761 43.522 42.059 -0.496 0.000 1.226 373 L HN 0.274 nan 8.230 nan 0.000 0.433 374 Q N 2.880 122.171 119.800 -0.849 0.000 2.305 374 Q HA 0.630 4.950 4.340 -0.033 0.000 0.271 374 Q C -1.630 173.701 176.000 -1.116 0.000 1.046 374 Q CA -0.493 54.866 55.803 -0.740 0.000 0.798 374 Q CB 2.780 31.273 28.738 -0.408 0.000 1.286 374 Q HN 0.363 nan 8.270 nan 0.000 0.435 375 F N 1.124 120.667 119.950 -0.679 0.000 2.620 375 F HA 0.616 5.124 4.527 -0.032 0.000 0.320 375 F C -0.402 174.833 175.800 -0.941 0.000 1.069 375 F CA -1.128 56.379 58.000 -0.822 0.000 0.953 375 F CB 1.458 39.789 39.000 -1.116 0.000 1.322 375 F HN 0.272 nan 8.300 nan 0.000 0.479 376 I N 2.341 122.509 120.570 -0.670 0.000 2.468 376 I HA 0.313 4.463 4.170 -0.033 0.000 0.284 376 I C -1.089 174.690 176.117 -0.564 0.000 1.038 376 I CA -0.746 60.218 61.300 -0.560 0.000 1.083 376 I CB 1.012 38.695 38.000 -0.529 0.000 1.223 376 I HN 0.419 nan 8.210 nan 0.000 0.443 377 F N 3.964 123.785 119.950 -0.214 0.000 2.432 377 F HA 0.521 5.029 4.527 -0.032 0.000 0.329 377 F C 0.625 176.492 175.800 0.111 0.000 1.076 377 F CA -0.563 57.365 58.000 -0.120 0.000 1.018 377 F CB 1.507 40.276 39.000 -0.385 0.000 1.201 377 F HN 0.376 nan 8.300 nan 0.000 0.489 378 Q N 2.334 122.360 119.800 0.376 0.000 2.340 378 Q HA 0.471 4.791 4.340 -0.033 0.000 0.268 378 Q C -1.647 174.512 176.000 0.266 0.000 1.031 378 Q CA -1.158 54.737 55.803 0.152 0.000 0.804 378 Q CB 2.113 30.846 28.738 -0.008 0.000 1.286 378 Q HN 0.697 nan 8.270 nan 0.000 0.448 379 L N 3.721 125.053 121.223 0.181 0.000 2.367 379 L HA 0.360 4.680 4.340 -0.033 0.000 0.275 379 L C -1.321 175.468 176.870 -0.135 0.000 1.129 379 L CA 0.341 55.181 54.840 0.000 0.000 0.839 379 L CB 0.636 42.674 42.059 -0.035 0.000 1.133 379 L HN 0.809 nan 8.230 nan 0.000 0.453 380 C N 2.179 121.353 119.300 -0.210 0.000 2.779 380 C HA 0.849 5.289 4.460 -0.033 0.000 0.314 380 C C 0.089 174.945 174.990 -0.222 0.000 1.231 380 C CA -0.574 58.338 59.018 -0.178 0.000 1.652 380 C CB 1.898 29.554 27.740 -0.140 0.000 2.198 380 C HN 0.887 nan 8.230 nan 0.000 0.483 381 T N -0.666 113.800 114.554 -0.146 0.000 2.887 381 T HA 0.822 5.152 4.350 -0.033 0.000 0.288 381 T C -1.009 173.667 174.700 -0.040 0.000 1.021 381 T CA -0.450 61.572 62.100 -0.129 0.000 1.000 381 T CB 1.008 69.832 68.868 -0.072 0.000 1.034 381 T HN 0.461 nan 8.240 nan 0.000 0.467 382 I N 2.184 122.735 120.570 -0.032 0.000 2.448 382 I HA 0.253 4.403 4.170 -0.033 0.000 0.281 382 I C 0.089 176.227 176.117 0.035 0.000 1.027 382 I CA -0.565 60.781 61.300 0.076 0.000 1.111 382 I CB 2.035 40.154 38.000 0.199 0.000 1.236 382 I HN 0.714 nan 8.210 nan 0.000 0.452 383 T N 7.308 121.898 114.554 0.060 0.000 2.751 383 T HA 0.285 4.616 4.350 -0.033 0.000 0.290 383 T C 0.358 175.088 174.700 0.051 0.000 0.919 383 T CA -0.167 61.956 62.100 0.038 0.000 1.136 383 T CB -0.102 68.788 68.868 0.037 0.000 0.875 383 T HN 0.279 nan 8.240 nan 0.000 0.532 384 L N 5.345 126.587 121.223 0.031 0.000 2.433 384 L HA 0.232 4.553 4.340 -0.033 0.000 0.284 384 L C 1.412 178.304 176.870 0.037 0.000 1.120 384 L CA -0.410 54.461 54.840 0.052 0.000 0.879 384 L CB -0.394 41.696 42.059 0.051 0.000 1.232 384 L HN 0.736 nan 8.230 nan 0.000 0.454 385 T N -0.573 114.003 114.554 0.038 0.000 2.870 385 T HA 0.628 4.958 4.350 -0.033 0.000 0.277 385 T C 1.154 175.868 174.700 0.024 0.000 1.000 385 T CA -0.091 62.023 62.100 0.025 0.000 0.982 385 T CB 1.705 70.586 68.868 0.021 0.000 1.249 385 T HN 0.381 nan 8.240 nan 0.000 0.589 386 A N 1.513 124.343 122.820 0.017 0.000 1.836 386 A HA -0.166 4.134 4.320 -0.033 0.000 0.215 386 A C 1.895 179.489 177.584 0.017 0.000 1.214 386 A CA 2.570 54.616 52.037 0.015 0.000 0.636 386 A CB -1.789 17.217 19.000 0.011 0.000 0.847 386 A HN 1.024 nan 8.150 nan 0.000 0.451 387 D N -0.201 120.208 120.400 0.015 0.000 2.133 387 D HA -0.136 4.484 4.640 -0.033 0.000 0.195 387 D C 1.561 177.874 176.300 0.021 0.000 0.997 387 D CA 1.456 55.468 54.000 0.020 0.000 0.840 387 D CB -1.021 39.787 40.800 0.012 0.000 0.947 387 D HN 0.195 nan 8.370 nan 0.000 0.452 388 V N 0.324 120.237 119.914 -0.001 0.000 2.282 388 V HA -0.328 3.772 4.120 -0.033 0.000 0.249 388 V C 2.623 178.729 176.094 0.020 0.000 1.057 388 V CA 2.107 64.391 62.300 -0.028 0.000 1.032 388 V CB -0.567 31.257 31.823 0.002 0.000 0.645 388 V HN 0.237 nan 8.190 nan 0.000 0.447 389 M N 0.476 120.098 119.600 0.037 0.000 2.099 389 M HA -0.154 4.306 4.480 -0.033 0.000 0.262 389 M C 2.452 178.752 176.300 0.001 0.000 1.067 389 M CA 2.190 57.511 55.300 0.035 0.000 1.124 389 M CB -0.406 32.219 32.600 0.041 0.000 1.353 389 M HN 0.590 nan 8.290 nan 0.000 0.410 390 S N -0.572 115.134 115.700 0.009 0.000 2.399 390 S HA -0.204 4.246 4.470 -0.033 0.000 0.231 390 S C 1.754 176.342 174.600 -0.020 0.000 1.022 390 S CA 1.042 59.237 58.200 -0.009 0.000 0.983 390 S CB -0.963 62.241 63.200 0.006 0.000 0.803 390 S HN 0.563 nan 8.310 nan 0.000 0.480 391 Y N 2.627 122.857 120.300 -0.116 0.000 2.109 391 Y HA 0.012 4.542 4.550 -0.033 0.000 0.285 391 Y C 2.064 177.847 175.900 -0.194 0.000 1.131 391 Y CA 1.451 59.464 58.100 -0.145 0.000 1.121 391 Y CB -0.493 37.833 38.460 -0.223 0.000 0.987 391 Y HN 0.174 nan 8.280 nan 0.000 0.495 392 I N 0.417 120.919 120.570 -0.114 0.000 2.423 392 I HA -0.313 3.837 4.170 -0.033 0.000 0.254 392 I C 2.314 178.235 176.117 -0.327 0.000 1.151 392 I CA 1.570 62.698 61.300 -0.287 0.000 1.421 392 I CB -0.499 37.380 38.000 -0.202 0.000 1.079 392 I HN 0.356 nan 8.210 nan 0.000 0.431 393 Q N 1.154 120.824 119.800 -0.217 0.000 2.050 393 Q HA -0.160 4.160 4.340 -0.033 0.000 0.202 393 Q C 2.294 178.167 176.000 -0.213 0.000 0.980 393 Q CA 2.321 58.014 55.803 -0.184 0.000 0.840 393 Q CB -0.103 28.568 28.738 -0.112 0.000 0.898 393 Q HN 0.394 nan 8.270 nan 0.000 0.424 394 S N -0.142 115.417 115.700 -0.235 0.000 2.383 394 S HA -0.120 4.331 4.470 -0.033 0.000 0.227 394 S C 1.790 176.234 174.600 -0.260 0.000 1.026 394 S CA 1.272 59.347 58.200 -0.208 0.000 0.981 394 S CB -0.337 62.749 63.200 -0.190 0.000 0.818 394 S HN 0.516 nan 8.310 nan 0.000 0.472 395 M N 1.147 120.454 119.600 -0.488 0.000 2.067 395 M HA -0.032 4.428 4.480 -0.033 0.000 0.260 395 M C 0.358 176.291 176.300 -0.612 0.000 1.069 395 M CA 1.523 56.337 55.300 -0.810 0.000 1.117 395 M CB 0.108 32.058 32.600 -1.083 0.000 1.334 395 M HN 0.245 nan 8.290 nan 0.000 0.407 396 N N -0.266 118.139 118.700 -0.491 0.000 3.112 396 N HA 0.042 4.762 4.740 -0.033 0.000 0.231 396 N C 0.415 175.744 175.510 -0.302 0.000 1.385 396 N CA 0.310 53.150 53.050 -0.350 0.000 0.790 396 N CB 0.787 39.067 38.487 -0.345 0.000 1.563 396 N HN 0.315 nan 8.380 nan 0.000 0.613 397 S N 0.809 116.373 115.700 -0.227 0.000 2.389 397 S HA -0.298 4.152 4.470 -0.033 0.000 0.231 397 S C 1.962 176.442 174.600 -0.200 0.000 1.052 397 S CA 2.064 60.149 58.200 -0.193 0.000 1.053 397 S CB -0.651 62.468 63.200 -0.135 0.000 0.886 397 S HN 0.642 nan 8.310 nan 0.000 0.456 398 S N 2.285 117.894 115.700 -0.151 0.000 2.440 398 S HA -0.041 4.409 4.470 -0.033 0.000 0.240 398 S C 1.754 176.195 174.600 -0.266 0.000 1.014 398 S CA 1.267 59.406 58.200 -0.103 0.000 0.980 398 S CB -1.002 62.228 63.200 0.050 0.000 0.775 398 S HN 0.649 nan 8.310 nan 0.000 0.499 399 I N 1.160 121.459 120.570 -0.452 0.000 2.202 399 I HA -0.141 4.009 4.170 -0.033 0.000 0.242 399 I C 2.463 177.986 176.117 -0.990 0.000 1.091 399 I CA 1.230 62.009 61.300 -0.869 0.000 1.368 399 I CB -0.431 37.023 38.000 -0.909 0.000 1.058 399 I HN 0.284 nan 8.210 nan 0.000 0.410 400 L N 0.336 121.188 121.223 -0.618 0.000 2.056 400 L HA -0.204 4.116 4.340 -0.033 0.000 0.207 400 L C 2.538 179.299 176.870 -0.181 0.000 1.078 400 L CA 1.357 55.996 54.840 -0.335 0.000 0.749 400 L CB -0.518 41.449 42.059 -0.154 0.000 0.901 400 L HN 0.262 nan 8.230 nan 0.000 0.433 401 E N 0.195 120.282 120.200 -0.188 0.000 2.033 401 E HA -0.270 4.061 4.350 -0.033 0.000 0.199 401 E C 1.764 178.322 176.600 -0.070 0.000 1.011 401 E CA 1.792 58.134 56.400 -0.098 0.000 0.815 401 E CB -0.047 29.599 29.700 -0.089 0.000 0.755 401 E HN 0.459 nan 8.360 nan 0.000 0.451 402 D N -0.333 119.978 120.400 -0.148 0.000 2.158 402 D HA -0.183 4.437 4.640 -0.033 0.000 0.197 402 D C 1.403 177.751 176.300 0.080 0.000 0.995 402 D CA 0.787 54.742 54.000 -0.074 0.000 0.846 402 D CB -0.305 40.395 40.800 -0.166 0.000 0.941 402 D HN 0.373 nan 8.370 nan 0.000 0.456 403 W N 1.378 122.651 121.300 -0.045 0.000 2.825 403 W HA 0.085 4.725 4.660 -0.033 0.000 0.243 403 W C 0.597 177.106 176.519 -0.017 0.000 1.293 403 W CA -0.177 57.152 57.345 -0.027 0.000 1.403 403 W CB -1.107 28.341 29.460 -0.021 0.000 1.134 403 W HN -0.066 nan 8.180 nan 0.000 0.666 439 K N 0.637 121.031 120.400 -0.010 0.000 2.221 439 K HA 0.408 4.708 4.320 -0.033 0.000 0.258 439 K C -1.218 175.358 176.600 -0.041 0.000 0.944 439 K CA -0.548 55.728 56.287 -0.019 0.000 0.823 439 K CB 1.193 33.676 32.500 -0.029 0.000 1.113 439 K HN 0.551 nan 8.250 nan 0.000 0.431 440 D N 3.177 123.556 120.400 -0.036 0.000 2.233 440 D HA 0.260 4.880 4.640 -0.033 0.000 0.240 440 D C -1.525 174.684 176.300 -0.151 0.000 1.074 440 D CA -2.135 51.818 54.000 -0.078 0.000 0.838 440 D CB 1.218 42.031 40.800 0.022 0.000 1.124 440 D HN 0.227 nan 8.370 nan 0.000 0.475 441 P HA -0.142 nan 4.420 nan 0.000 0.229 441 P C 0.104 177.200 177.300 -0.340 0.000 1.150 441 P CA 1.107 63.954 63.100 -0.422 0.000 0.765 441 P CB -0.076 31.240 31.700 -0.640 0.000 0.783 442 Y N -1.021 119.324 120.300 0.074 0.000 2.481 442 Y HA 0.160 4.691 4.550 -0.032 0.000 0.247 442 Y C 1.641 177.615 175.900 0.124 0.000 1.151 442 Y CA -0.586 57.607 58.100 0.154 0.000 1.238 442 Y CB -0.126 38.548 38.460 0.357 0.000 1.179 442 Y HN -0.142 nan 8.280 nan 0.000 0.524 443 D N 0.760 121.263 120.400 0.172 0.000 2.403 443 D HA -0.112 4.508 4.640 -0.033 0.000 0.227 443 D C 1.599 177.929 176.300 0.051 0.000 0.995 443 D CA 0.917 54.985 54.000 0.113 0.000 0.928 443 D CB 0.137 40.976 40.800 0.065 0.000 0.887 443 D HN 0.267 nan 8.370 nan 0.000 0.529 444 K N -0.235 120.187 120.400 0.036 0.000 2.284 444 K HA 0.127 4.427 4.320 -0.033 0.000 0.198 444 K C 0.956 177.512 176.600 -0.074 0.000 1.048 444 K CA 0.091 56.370 56.287 -0.013 0.000 0.987 444 K CB 0.543 33.038 32.500 -0.009 0.000 0.800 444 K HN 0.205 nan 8.250 nan 0.000 0.486 445 L N 1.794 122.940 121.223 -0.128 0.000 2.399 445 L HA 0.209 4.529 4.340 -0.033 0.000 0.266 445 L C 0.441 176.974 176.870 -0.562 0.000 1.114 445 L CA -0.749 53.874 54.840 -0.361 0.000 0.804 445 L CB 0.486 42.257 42.059 -0.479 0.000 1.146 445 L HN -0.263 nan 8.230 nan 0.000 0.451 446 K N 2.328 122.391 120.400 -0.562 0.000 2.258 446 K HA 0.550 4.850 4.320 -0.033 0.000 0.284 446 K C -0.922 175.344 176.600 -0.557 0.000 1.051 446 K CA 0.147 56.184 56.287 -0.417 0.000 0.923 446 K CB 0.979 33.352 32.500 -0.212 0.000 1.046 446 K HN 0.343 nan 8.250 nan 0.000 0.474 447 F N 0.145 120.118 119.950 0.039 0.000 2.675 447 F HA 0.319 4.826 4.527 -0.034 0.000 0.324 447 F C -0.353 175.512 175.800 0.108 0.000 1.106 447 F CA -1.219 56.822 58.000 0.067 0.000 0.970 447 F CB 1.603 40.655 39.000 0.086 0.000 1.385 447 F HN 0.380 nan 8.300 nan 0.000 0.489 448 W N 4.178 125.574 121.300 0.161 0.000 2.298 448 W HA 0.337 4.977 4.660 -0.033 0.000 0.327 448 W C -0.982 175.624 176.519 0.145 0.000 0.988 448 W CA -1.200 56.204 57.345 0.098 0.000 1.448 448 W CB 0.242 29.709 29.460 0.013 0.000 1.243 448 W HN 0.391 nan 8.180 nan 0.000 0.388 449 N N 3.798 122.773 118.700 0.458 0.000 2.483 449 N HA 0.088 4.808 4.740 -0.033 0.000 0.264 449 N C -0.819 174.878 175.510 0.312 0.000 1.197 449 N CA 0.241 53.465 53.050 0.291 0.000 0.927 449 N CB 1.886 40.486 38.487 0.189 0.000 1.065 449 N HN 0.069 nan 8.380 nan 0.000 0.461 450 V N 2.311 122.316 119.914 0.152 0.000 2.380 450 V HA 0.072 4.172 4.120 -0.033 0.000 0.286 450 V C -0.038 176.073 176.094 0.029 0.000 1.015 450 V CA -0.899 61.451 62.300 0.083 0.000 0.834 450 V CB 1.558 33.371 31.823 -0.017 0.000 1.009 450 V HN 0.549 nan 8.190 nan 0.000 0.428 451 D N 4.786 125.215 120.400 0.047 0.000 2.295 451 D HA 0.299 4.919 4.640 -0.033 0.000 0.248 451 D C 0.373 176.689 176.300 0.026 0.000 1.154 451 D CA -0.084 53.930 54.000 0.022 0.000 0.857 451 D CB 1.668 42.490 40.800 0.037 0.000 1.117 451 D HN 0.478 nan 8.370 nan 0.000 0.468 452 L N 3.765 124.995 121.223 0.012 0.000 2.857 452 L HA 0.161 4.481 4.340 -0.033 0.000 0.249 452 L C 1.948 178.868 176.870 0.084 0.000 1.172 452 L CA -0.233 54.650 54.840 0.071 0.000 0.980 452 L CB 0.290 42.409 42.059 0.100 0.000 1.299 452 L HN 0.198 nan 8.230 nan 0.000 0.535 453 K N 0.632 121.019 120.400 -0.022 0.000 2.281 453 K HA -0.112 4.188 4.320 -0.033 0.000 0.203 453 K C 0.794 177.394 176.600 -0.001 0.000 1.046 453 K CA 0.937 57.163 56.287 -0.103 0.000 0.938 453 K CB 0.170 32.622 32.500 -0.079 0.000 0.737 453 K HN 0.235 nan 8.250 nan 0.000 0.458 454 E N 0.196 120.443 120.200 0.079 0.000 2.569 454 E HA 0.064 4.394 4.350 -0.033 0.000 0.205 454 E C 0.336 177.039 176.600 0.171 0.000 1.006 454 E CA 0.146 56.622 56.400 0.127 0.000 0.985 454 E CB 0.734 30.496 29.700 0.102 0.000 1.060 454 E HN 0.172 nan 8.360 nan 0.000 0.460 455 K N 0.037 120.567 120.400 0.217 0.000 2.438 455 K HA 0.199 4.500 4.320 -0.033 0.000 0.206 455 K C 0.191 176.927 176.600 0.227 0.000 1.081 455 K CA -0.307 56.099 56.287 0.199 0.000 1.053 455 K CB 0.637 33.211 32.500 0.124 0.000 0.908 455 K HN -0.051 nan 8.250 nan 0.000 0.556 456 F N 1.849 121.828 119.950 0.048 0.000 2.471 456 F HA 0.166 4.674 4.527 -0.033 0.000 0.353 456 F C 0.954 176.926 175.800 0.287 0.000 1.113 456 F CA 0.026 58.100 58.000 0.124 0.000 1.262 456 F CB 1.025 40.026 39.000 0.001 0.000 1.146 456 F HN -0.237 nan 8.300 nan 0.000 0.578 457 S N 3.105 119.026 115.700 0.368 0.000 2.540 457 S HA 0.475 4.925 4.470 -0.033 0.000 0.275 457 S C 0.294 174.949 174.600 0.091 0.000 1.123 457 S CA -0.706 57.647 58.200 0.255 0.000 0.907 457 S CB 1.021 64.315 63.200 0.156 0.000 1.081 457 S HN 0.656 nan 8.310 nan 0.000 0.476 458 L N 1.711 122.908 121.223 -0.043 0.000 2.270 458 L HA 0.143 4.463 4.340 -0.033 0.000 0.210 458 L C -0.006 176.827 176.870 -0.060 0.000 1.104 458 L CA 0.653 55.340 54.840 -0.255 0.000 0.804 458 L CB -0.083 41.827 42.059 -0.250 0.000 0.937 458 L HN 0.690 nan 8.230 nan 0.000 0.450 459 D N -0.008 120.421 120.400 0.047 0.000 2.441 459 D HA 0.119 4.739 4.640 -0.033 0.000 0.221 459 D C 1.116 177.505 176.300 0.149 0.000 1.156 459 D CA -0.218 53.832 54.000 0.083 0.000 0.896 459 D CB 0.528 41.371 40.800 0.072 0.000 1.028 459 D HN 0.049 nan 8.370 nan 0.000 0.509 460 L N 0.663 121.964 121.223 0.129 0.000 2.046 460 L HA -0.142 4.179 4.340 -0.033 0.000 0.208 460 L C 1.911 178.874 176.870 0.154 0.000 1.077 460 L CA 1.079 56.017 54.840 0.163 0.000 0.747 460 L CB -0.446 41.715 42.059 0.170 0.000 0.896 460 L HN 0.340 nan 8.230 nan 0.000 0.432 461 D N 0.183 120.638 120.400 0.092 0.000 2.220 461 D HA -0.227 4.393 4.640 -0.033 0.000 0.198 461 D C 2.153 178.447 176.300 -0.010 0.000 1.001 461 D CA 1.260 55.284 54.000 0.039 0.000 0.875 461 D CB 0.051 40.861 40.800 0.016 0.000 0.921 461 D HN 0.279 nan 8.370 nan 0.000 0.454 462 Q N -1.078 118.701 119.800 -0.035 0.000 2.472 462 Q HA -0.046 4.274 4.340 -0.033 0.000 0.208 462 Q C -0.177 175.498 176.000 -0.541 0.000 0.958 462 Q CA 0.522 56.158 55.803 -0.278 0.000 0.932 462 Q CB 0.133 28.644 28.738 -0.380 0.000 1.007 462 Q HN 0.457 nan 8.270 nan 0.000 0.508 463 Y N -0.271 119.917 120.300 -0.188 0.000 2.485 463 Y HA 0.222 4.752 4.550 -0.034 0.000 0.345 463 Y C -1.495 174.344 175.900 -0.102 0.000 0.998 463 Y CA -2.638 55.311 58.100 -0.252 0.000 1.059 463 Y CB 1.136 39.158 38.460 -0.729 0.000 1.234 463 Y HN -0.179 nan 8.280 nan 0.000 0.461 464 P HA -0.265 nan 4.420 nan 0.000 0.211 464 P C 1.745 179.119 177.300 0.124 0.000 1.181 464 P CA 1.723 64.867 63.100 0.075 0.000 0.929 464 P CB 0.540 32.271 31.700 0.051 0.000 0.789 465 L N -0.638 120.682 121.223 0.162 0.000 2.079 465 L HA -0.135 4.185 4.340 -0.033 0.000 0.210 465 L C 2.688 179.730 176.870 0.287 0.000 1.081 465 L CA 2.096 57.045 54.840 0.182 0.000 0.752 465 L CB -1.328 40.789 42.059 0.097 0.000 0.896 465 L HN 0.065 nan 8.230 nan 0.000 0.433 466 G N -0.283 108.693 108.800 0.294 0.000 2.491 466 G HA2 -0.312 3.628 3.960 -0.033 0.000 0.218 466 G HA3 -0.312 3.628 3.960 -0.033 0.000 0.218 466 G C 1.561 176.599 174.900 0.229 0.000 1.180 466 G CA 0.940 46.199 45.100 0.266 0.000 0.774 466 G HN 0.358 nan 8.290 nan 0.000 0.562 467 R N 0.446 121.036 120.500 0.151 0.000 2.080 467 R HA -0.008 4.312 4.340 -0.033 0.000 0.236 467 R C 2.683 179.041 176.300 0.096 0.000 1.137 467 R CA 1.536 57.690 56.100 0.090 0.000 0.943 467 R CB -0.360 29.970 30.300 0.051 0.000 0.846 467 R HN 0.276 nan 8.270 nan 0.000 0.431 468 K N -0.065 120.428 120.400 0.156 0.000 2.089 468 K HA -0.227 4.073 4.320 -0.033 0.000 0.210 468 K C 1.946 178.651 176.600 0.176 0.000 1.048 468 K CA 1.740 58.152 56.287 0.208 0.000 0.926 468 K CB -0.343 32.346 32.500 0.315 0.000 0.714 468 K HN 0.091 nan 8.250 nan 0.000 0.448 469 F N 1.772 121.763 119.950 0.069 0.000 2.075 469 F HA -0.172 4.334 4.527 -0.034 0.000 0.297 469 F C 1.835 177.417 175.800 -0.363 0.000 1.113 469 F CA 1.345 59.166 58.000 -0.298 0.000 1.218 469 F CB -0.437 38.483 39.000 -0.134 0.000 0.984 469 F HN -0.118 nan 8.300 nan 0.000 0.472 470 L N -0.500 120.571 121.223 -0.253 0.000 2.043 470 L HA -0.278 4.042 4.340 -0.033 0.000 0.212 470 L C 2.362 179.020 176.870 -0.353 0.000 1.075 470 L CA 1.288 55.928 54.840 -0.334 0.000 0.752 470 L CB -1.001 41.001 42.059 -0.095 0.000 0.891 470 L HN 0.072 nan 8.230 nan 0.000 0.432 471 V N -0.442 119.327 119.914 -0.241 0.000 2.220 471 V HA -0.343 3.757 4.120 -0.033 0.000 0.246 471 V C 2.520 178.440 176.094 -0.291 0.000 1.049 471 V CA 2.164 64.345 62.300 -0.199 0.000 1.003 471 V CB -0.774 30.986 31.823 -0.105 0.000 0.634 471 V HN 0.577 nan 8.190 nan 0.000 0.444 472 Q N 0.478 120.046 119.800 -0.387 0.000 2.152 472 Q HA -0.269 4.051 4.340 -0.033 0.000 0.206 472 Q C 2.103 177.772 176.000 -0.552 0.000 0.985 472 Q CA 2.524 58.034 55.803 -0.488 0.000 0.863 472 Q CB -0.331 27.926 28.738 -0.802 0.000 0.904 472 Q HN 0.630 nan 8.270 nan 0.000 0.422 473 A N -0.041 122.350 122.820 -0.714 0.000 2.014 473 A HA 0.290 4.590 4.320 -0.033 0.000 0.218 473 A C 1.123 178.487 177.584 -0.368 0.000 1.163 473 A CA 1.497 53.161 52.037 -0.622 0.000 0.652 473 A CB -0.541 17.952 19.000 -0.845 0.000 0.808 473 A HN 0.704 nan 8.150 nan 0.000 0.449 474 G N 0.000 108.611 108.800 -0.315 0.000 5.446 474 G HA2 0.000 3.940 3.960 -0.033 0.000 0.244 474 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 474 G CA 0.000 44.980 45.100 -0.201 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925