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 2r5i_1_O 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 LVQAGL 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 0.000 177.613 177.584 0.048 0.000 1.274 20 A CA 0.000 52.048 52.037 0.019 0.000 0.836 20 A CB 0.000 19.012 19.000 0.019 0.000 0.831 21 V N 2.343 122.229 119.914 -0.047 0.000 2.732 21 V HA 0.566 4.686 4.120 0.000 0.000 0.297 21 V C 0.289 176.237 176.094 -0.244 0.000 1.060 21 V CA -0.175 62.086 62.300 -0.065 0.000 1.038 21 V CB 1.508 33.152 31.823 -0.297 0.000 1.003 21 V HN 0.795 nan 8.190 nan 0.000 0.481 22 V N 3.128 123.025 119.914 -0.027 0.000 2.914 22 V HA 0.407 4.527 4.120 0.000 0.000 0.314 22 V C 0.107 176.262 176.094 0.102 0.000 1.084 22 V CA -1.165 61.070 62.300 -0.109 0.000 0.963 22 V CB 2.117 33.870 31.823 -0.118 0.000 1.025 22 V HN 0.831 nan 8.190 nan 0.000 0.432 23 N N 1.663 120.442 118.700 0.132 0.000 2.458 23 N HA 0.009 4.749 4.740 0.000 0.000 0.258 23 N C 1.345 176.977 175.510 0.203 0.000 1.219 23 N CA 0.742 53.946 53.050 0.257 0.000 0.902 23 N CB 1.712 40.318 38.487 0.198 0.000 1.076 23 N HN 0.997 nan 8.380 nan 0.000 0.455 24 T N -0.851 113.782 114.554 0.133 0.000 2.962 24 T HA -0.100 4.250 4.350 0.000 0.000 0.270 24 T C 0.857 175.397 174.700 -0.268 0.000 1.088 24 T CA 0.896 62.848 62.100 -0.247 0.000 1.127 24 T CB 0.047 68.840 68.868 -0.124 0.000 0.883 24 T HN 0.442 nan 8.240 nan 0.000 0.493 25 D N 1.809 122.173 120.400 -0.060 0.000 2.311 25 D HA -0.103 4.537 4.640 0.000 0.000 0.212 25 D C 1.237 177.527 176.300 -0.018 0.000 0.972 25 D CA 1.041 55.019 54.000 -0.037 0.000 0.887 25 D CB -0.179 40.632 40.800 0.018 0.000 0.915 25 D HN 0.479 nan 8.370 nan 0.000 0.497 26 D N -0.482 119.930 120.400 0.019 0.000 2.213 26 D HA -0.068 4.572 4.640 0.000 0.000 0.205 26 D C 1.518 177.907 176.300 0.149 0.000 0.961 26 D CA 0.638 54.692 54.000 0.089 0.000 0.853 26 D CB -0.028 40.840 40.800 0.115 0.000 0.967 26 D HN 0.534 nan 8.370 nan 0.000 0.496 27 Y N -1.938 118.385 120.300 0.038 0.000 2.527 27 Y HA 0.510 5.060 4.550 0.000 0.000 0.247 27 Y C -0.155 175.812 175.900 0.112 0.000 1.138 27 Y CA -0.531 57.604 58.100 0.058 0.000 1.228 27 Y CB 0.378 38.864 38.460 0.043 0.000 1.252 27 Y HN -0.356 nan 8.280 nan 0.000 0.531 28 V N 2.326 122.145 119.914 -0.160 0.000 2.376 28 V HA 0.331 4.451 4.120 0.000 0.000 0.287 28 V C -0.243 175.818 176.094 -0.056 0.000 1.015 28 V CA -0.590 61.652 62.300 -0.096 0.000 0.834 28 V CB 1.335 33.036 31.823 -0.203 0.000 1.001 28 V HN 0.355 nan 8.190 nan 0.000 0.428 29 T N 5.331 119.874 114.554 -0.019 0.000 2.882 29 T HA 0.535 4.885 4.350 0.000 0.000 0.287 29 T C 0.029 174.708 174.700 -0.035 0.000 0.992 29 T CA -0.593 61.498 62.100 -0.016 0.000 1.076 29 T CB 0.994 69.863 68.868 0.001 0.000 0.961 29 T HN 0.509 nan 8.240 nan 0.000 0.490 30 R N 1.507 121.991 120.500 -0.026 0.000 2.346 30 R HA 0.507 4.847 4.340 0.000 0.000 0.311 30 R C 1.017 177.289 176.300 -0.046 0.000 0.983 30 R CA -0.647 55.428 56.100 -0.041 0.000 0.880 30 R CB 1.156 31.449 30.300 -0.012 0.000 1.100 30 R HN 0.847 nan 8.270 nan 0.000 0.453 31 T N -1.622 112.880 114.554 -0.086 0.000 2.833 31 T HA 0.100 4.450 4.350 0.000 0.000 0.292 31 T C 1.091 175.718 174.700 -0.122 0.000 1.031 31 T CA -0.387 61.663 62.100 -0.083 0.000 0.937 31 T CB 0.976 69.790 68.868 -0.090 0.000 1.256 31 T HN 0.536 nan 8.240 nan 0.000 0.551 32 S N -0.858 114.794 115.700 -0.079 0.000 2.593 32 S HA 0.303 4.773 4.470 0.000 0.000 0.236 32 S C 0.252 174.798 174.600 -0.091 0.000 0.991 32 S CA -0.728 57.452 58.200 -0.033 0.000 0.963 32 S CB -0.270 62.978 63.200 0.081 0.000 0.865 32 S HN 0.566 nan 8.310 nan 0.000 0.488 33 I N 2.922 123.389 120.570 -0.173 0.000 2.337 33 I HA 0.437 4.607 4.170 0.000 0.000 0.291 33 I C -0.689 175.324 176.117 -0.174 0.000 1.046 33 I CA -1.109 60.164 61.300 -0.045 0.000 1.324 33 I CB -0.615 37.450 38.000 0.108 0.000 1.409 33 I HN 0.160 nan 8.210 nan 0.000 0.494 34 F N 6.193 126.246 119.950 0.172 0.000 2.469 34 F HA 0.527 5.054 4.527 0.000 0.000 0.332 34 F C -0.090 175.788 175.800 0.130 0.000 1.103 34 F CA -0.549 57.547 58.000 0.161 0.000 0.979 34 F CB 1.485 40.477 39.000 -0.013 0.000 1.137 34 F HN 0.241 nan 8.300 nan 0.000 0.463 35 Y N 0.842 121.266 120.300 0.206 0.000 2.621 35 Y HA 0.417 4.968 4.550 0.000 0.000 0.334 35 Y C -0.119 175.729 175.900 -0.087 0.000 1.074 35 Y CA -0.939 57.222 58.100 0.102 0.000 1.149 35 Y CB 1.389 39.905 38.460 0.092 0.000 1.302 35 Y HN 0.508 nan 8.280 nan 0.000 0.501 36 H N 0.715 119.732 119.070 -0.087 0.000 2.731 36 H HA 0.891 5.447 4.556 0.000 0.000 0.368 36 H C -1.844 173.203 175.328 -0.468 0.000 1.168 36 H CA -0.806 55.072 56.048 -0.282 0.000 1.181 36 H CB 1.797 31.400 29.762 -0.265 0.000 1.743 36 H HN 0.806 nan 8.280 nan 0.000 0.547 37 A N 1.633 123.907 122.820 -0.910 0.000 2.589 37 A HA 0.657 4.977 4.320 0.000 0.000 0.296 37 A C -1.077 176.209 177.584 -0.496 0.000 1.062 37 A CA -0.060 51.636 52.037 -0.568 0.000 0.686 37 A CB 1.620 20.152 19.000 -0.779 0.000 1.282 37 A HN 1.041 nan 8.150 nan 0.000 0.404 38 G N 0.183 108.886 108.800 -0.161 0.000 2.702 38 G HA2 0.658 4.618 3.960 0.000 0.000 0.296 38 G HA3 0.658 4.618 3.960 0.000 0.000 0.296 38 G C -0.266 174.638 174.900 0.006 0.000 1.463 38 G CA 0.265 45.327 45.100 -0.063 0.000 0.890 38 G HN 1.900 nan 8.290 nan 0.000 0.534 39 S N 0.371 116.066 115.700 -0.009 0.000 2.573 39 S HA 0.399 4.869 4.470 0.000 0.000 0.277 39 S C 1.618 176.216 174.600 -0.003 0.000 1.346 39 S CA 0.739 58.928 58.200 -0.017 0.000 1.034 39 S CB 1.201 64.340 63.200 -0.102 0.000 0.879 39 S HN 1.506 nan 8.310 nan 0.000 0.528 40 S N 2.464 118.181 115.700 0.029 0.000 2.354 40 S HA 0.111 4.582 4.470 0.000 0.000 0.200 40 S C 0.779 175.395 174.600 0.027 0.000 1.055 40 S CA 0.226 58.453 58.200 0.046 0.000 1.077 40 S CB -0.492 62.748 63.200 0.067 0.000 0.992 40 S HN 0.993 nan 8.310 nan 0.000 0.423 41 R N 0.421 120.946 120.500 0.043 0.000 2.605 41 R HA 0.406 4.746 4.340 0.000 0.000 0.291 41 R C -1.866 174.487 176.300 0.087 0.000 1.226 41 R CA -0.418 55.704 56.100 0.037 0.000 0.981 41 R CB 0.476 30.801 30.300 0.041 0.000 1.215 41 R HN 0.411 nan 8.270 nan 0.000 0.428 42 L N 4.564 125.832 121.223 0.074 0.000 2.367 42 L HA 0.411 4.751 4.340 0.000 0.000 0.275 42 L C -0.346 176.715 176.870 0.319 0.000 1.129 42 L CA -0.514 54.455 54.840 0.216 0.000 0.839 42 L CB 0.751 42.755 42.059 -0.091 0.000 1.133 42 L HN 0.469 nan 8.230 nan 0.000 0.453 43 L N 2.662 124.151 121.223 0.442 0.000 2.415 43 L HA 0.782 5.122 4.340 0.000 0.000 0.256 43 L C -0.638 176.429 176.870 0.327 0.000 1.010 43 L CA -0.000 55.035 54.840 0.326 0.000 0.826 43 L CB 2.600 44.764 42.059 0.175 0.000 1.405 43 L HN 0.610 nan 8.230 nan 0.000 0.410 44 T N 2.525 117.208 114.554 0.215 0.000 3.579 44 T HA 0.608 4.958 4.350 0.000 0.000 0.360 44 T C -1.770 172.947 174.700 0.028 0.000 1.285 44 T CA 0.010 62.167 62.100 0.095 0.000 1.127 44 T CB 0.642 69.547 68.868 0.062 0.000 1.244 44 T HN 1.111 nan 8.240 nan 0.000 0.476 45 V N 2.275 122.185 119.914 -0.007 0.000 2.769 45 V HA 1.120 5.240 4.120 0.000 0.000 0.312 45 V C 0.215 176.296 176.094 -0.021 0.000 1.061 45 V CA 0.279 62.563 62.300 -0.026 0.000 0.931 45 V CB 1.340 33.147 31.823 -0.027 0.000 1.010 45 V HN 1.368 nan 8.190 nan 0.000 0.433 46 G N 1.906 110.698 108.800 -0.014 0.000 2.494 46 G HA2 0.369 4.329 3.960 0.000 0.000 0.308 46 G HA3 0.369 4.329 3.960 0.000 0.000 0.308 46 G C -1.896 172.986 174.900 -0.029 0.000 1.263 46 G CA -0.092 44.999 45.100 -0.015 0.000 0.840 46 G HN 0.955 nan 8.290 nan 0.000 0.479 47 D N 0.331 120.686 120.400 -0.074 0.000 2.210 47 D HA 0.371 5.011 4.640 0.000 0.000 0.249 47 D C -1.397 174.797 176.300 -0.176 0.000 1.062 47 D CA -1.861 52.017 54.000 -0.202 0.000 0.891 47 D CB 2.670 43.278 40.800 -0.320 0.000 1.186 47 D HN 0.061 nan 8.370 nan 0.000 0.432 48 P HA -0.056 nan 4.420 nan 0.000 0.231 48 P C 0.818 178.189 177.300 0.119 0.000 1.168 48 P CA 0.787 63.842 63.100 -0.074 0.000 0.779 48 P CB 0.213 31.797 31.700 -0.194 0.000 0.844 49 Y N -0.514 119.634 120.300 -0.254 0.000 2.498 49 Y HA 0.237 4.787 4.550 0.000 0.000 0.259 49 Y C 0.904 176.769 175.900 -0.058 0.000 1.086 49 Y CA -0.755 57.236 58.100 -0.180 0.000 1.287 49 Y CB 0.398 38.729 38.460 -0.215 0.000 1.146 49 Y HN -0.131 nan 8.280 nan 0.000 0.523 50 F N -0.962 119.087 119.950 0.166 0.000 2.829 50 F HA 0.403 4.930 4.527 0.000 0.000 0.319 50 F C -1.136 174.703 175.800 0.065 0.000 1.153 50 F CA -2.237 55.824 58.000 0.102 0.000 0.912 50 F CB 0.567 39.617 39.000 0.084 0.000 1.292 50 F HN -0.202 nan 8.300 nan 0.000 0.447 51 R N 0.950 121.636 120.500 0.310 0.000 2.441 51 R HA 0.748 5.088 4.340 0.000 0.000 0.284 51 R C -1.575 174.890 176.300 0.275 0.000 1.070 51 R CA -0.760 55.464 56.100 0.206 0.000 1.047 51 R CB 1.425 31.798 30.300 0.122 0.000 1.016 51 R HN 0.553 nan 8.270 nan 0.000 0.477 52 V N 5.035 125.070 119.914 0.202 0.000 2.334 52 V HA 0.233 4.353 4.120 0.000 0.000 0.267 52 V C -1.923 174.240 176.094 0.114 0.000 1.040 52 V CA -2.147 60.272 62.300 0.198 0.000 0.866 52 V CB 0.665 32.592 31.823 0.174 0.000 1.019 52 V HN 0.817 nan 8.190 nan 0.000 0.468 53 P HA -0.044 nan 4.420 nan 0.000 0.265 53 P C 0.264 177.593 177.300 0.048 0.000 1.167 53 P CA 0.488 63.621 63.100 0.055 0.000 0.760 53 P CB 0.403 32.126 31.700 0.038 0.000 0.783 54 A N 3.961 126.802 122.820 0.035 0.000 2.587 54 A HA 0.310 4.630 4.320 0.000 0.000 0.233 54 A C 1.835 179.436 177.584 0.027 0.000 1.049 54 A CA 0.628 52.681 52.037 0.028 0.000 0.754 54 A CB -1.185 17.826 19.000 0.018 0.000 0.977 54 A HN 0.920 nan 8.150 nan 0.000 0.509 55 G N 1.613 110.429 108.800 0.026 0.000 2.271 55 G HA2 -0.256 3.704 3.960 0.000 0.000 0.283 55 G HA3 -0.256 3.704 3.960 0.000 0.000 0.283 55 G C 1.505 176.421 174.900 0.027 0.000 1.002 55 G CA 1.689 46.803 45.100 0.024 0.000 0.701 55 G HN 1.981 nan 8.290 nan 0.000 0.528 56 G N 0.254 109.073 108.800 0.032 0.000 2.631 56 G HA2 -0.000 3.960 3.960 0.000 0.000 0.219 56 G HA3 -0.000 3.960 3.960 0.000 0.000 0.219 56 G C 1.714 176.636 174.900 0.036 0.000 1.214 56 G CA 1.918 47.037 45.100 0.032 0.000 0.785 56 G HN 1.323 nan 8.290 nan 0.000 0.596 57 G N 0.842 109.672 108.800 0.051 0.000 2.557 57 G HA2 0.160 4.120 3.960 0.000 0.000 0.213 57 G HA3 0.160 4.120 3.960 0.000 0.000 0.213 57 G C 0.557 175.479 174.900 0.038 0.000 1.221 57 G CA 0.676 45.809 45.100 0.056 0.000 0.832 57 G HN 0.719 nan 8.290 nan 0.000 0.556 58 N N 0.061 118.782 118.700 0.036 0.000 2.430 58 N HA 0.166 4.906 4.740 0.000 0.000 0.290 58 N C -0.662 174.857 175.510 0.015 0.000 1.063 58 N CA -0.708 52.352 53.050 0.017 0.000 0.883 58 N CB 2.101 40.590 38.487 0.003 0.000 1.465 58 N HN 0.299 nan 8.380 nan 0.000 0.493 59 K N 2.092 122.498 120.400 0.011 0.000 2.526 59 K HA -0.294 4.026 4.320 0.000 0.000 0.267 59 K C -0.502 176.103 176.600 0.008 0.000 1.009 59 K CA 0.932 57.224 56.287 0.009 0.000 1.120 59 K CB 0.052 32.555 32.500 0.005 0.000 0.797 59 K HN 0.832 nan 8.250 nan 0.000 0.476 60 Q N 2.139 121.945 119.800 0.010 0.000 3.227 60 Q HA -0.142 4.198 4.340 0.000 0.000 0.031 60 Q C -1.447 174.560 176.000 0.012 0.000 1.705 60 Q CA 0.944 56.752 55.803 0.007 0.000 0.243 60 Q CB -0.078 28.660 28.738 0.001 0.000 0.586 60 Q HN 0.793 nan 8.270 nan 0.000 0.322 61 D N 3.347 123.754 120.400 0.011 0.000 2.472 61 D HA 0.102 4.742 4.640 0.000 0.000 0.237 61 D C 0.338 176.649 176.300 0.017 0.000 1.141 61 D CA 0.505 54.517 54.000 0.019 0.000 0.875 61 D CB 0.422 41.230 40.800 0.014 0.000 1.192 61 D HN 0.342 nan 8.370 nan 0.000 0.450 62 I N 3.844 124.433 120.570 0.032 0.000 2.297 62 I HA 0.184 4.354 4.170 0.000 0.000 0.291 62 I C -2.106 174.025 176.117 0.023 0.000 1.033 62 I CA -2.079 59.234 61.300 0.022 0.000 1.253 62 I CB 0.750 38.769 38.000 0.032 0.000 1.396 62 I HN -0.087 nan 8.210 nan 0.000 0.476 63 P HA 0.029 nan 4.420 nan 0.000 0.269 63 P C -0.248 177.061 177.300 0.015 0.000 1.217 63 P CA -0.321 62.782 63.100 0.004 0.000 0.783 63 P CB 0.669 32.354 31.700 -0.025 0.000 0.898 64 K N 2.073 122.495 120.400 0.037 0.000 2.231 64 K HA 0.276 4.596 4.320 0.000 0.000 0.275 64 K C -1.274 175.369 176.600 0.072 0.000 1.105 64 K CA -0.356 55.963 56.287 0.052 0.000 0.931 64 K CB -0.162 32.393 32.500 0.092 0.000 1.296 64 K HN 0.152 nan 8.250 nan 0.000 0.446 65 V N 3.375 123.336 119.914 0.079 0.000 2.328 65 V HA 0.239 4.359 4.120 0.000 0.000 0.278 65 V C -0.211 176.038 176.094 0.259 0.000 1.021 65 V CA -0.516 61.866 62.300 0.136 0.000 0.838 65 V CB 1.106 32.980 31.823 0.085 0.000 0.999 65 V HN 0.750 nan 8.190 nan 0.000 0.447 66 S N 3.571 119.445 115.700 0.290 0.000 2.599 66 S HA 0.730 5.200 4.470 0.000 0.000 0.294 66 S C 0.962 175.737 174.600 0.291 0.000 1.094 66 S CA 0.145 58.530 58.200 0.309 0.000 0.931 66 S CB 2.151 65.515 63.200 0.274 0.000 1.093 66 S HN 0.872 nan 8.310 nan 0.000 0.488 67 A N 2.130 125.008 122.820 0.097 0.000 2.167 67 A HA 0.185 4.505 4.320 0.000 0.000 0.214 67 A C 0.530 177.990 177.584 -0.208 0.000 1.151 67 A CA 0.780 52.800 52.037 -0.029 0.000 0.735 67 A CB -0.568 18.255 19.000 -0.294 0.000 0.802 67 A HN 0.827 nan 8.150 nan 0.000 0.467 68 Y N 0.848 121.240 120.300 0.153 0.000 2.645 68 Y HA 0.217 4.767 4.550 0.000 0.000 0.307 68 Y C 0.592 176.548 175.900 0.093 0.000 1.151 68 Y CA -0.239 57.940 58.100 0.131 0.000 1.291 68 Y CB -0.063 38.514 38.460 0.196 0.000 1.135 68 Y HN 0.535 nan 8.280 nan 0.000 0.523 69 Q N -1.791 118.110 119.800 0.169 0.000 2.375 69 Q HA 0.382 4.722 4.340 0.000 0.000 0.271 69 Q C -1.377 174.713 176.000 0.149 0.000 1.074 69 Q CA -1.302 54.606 55.803 0.175 0.000 0.808 69 Q CB 1.372 30.233 28.738 0.204 0.000 1.327 69 Q HN 0.176 nan 8.270 nan 0.000 0.441 70 Y N 0.885 121.257 120.300 0.120 0.000 2.702 70 Y HA 0.046 4.596 4.550 0.000 0.000 0.336 70 Y C 0.527 176.452 175.900 0.043 0.000 1.235 70 Y CA 0.171 58.326 58.100 0.092 0.000 1.492 70 Y CB 0.551 39.054 38.460 0.071 0.000 1.308 70 Y HN 0.292 nan 8.280 nan 0.000 0.589 71 R N 2.563 123.147 120.500 0.140 0.000 2.310 71 R HA 0.454 4.794 4.340 0.000 0.000 0.324 71 R C -1.591 174.589 176.300 -0.200 0.000 0.955 71 R CA -0.720 55.302 56.100 -0.129 0.000 0.830 71 R CB 1.238 31.343 30.300 -0.324 0.000 1.154 71 R HN 0.430 nan 8.270 nan 0.000 0.458 72 V N 5.324 125.135 119.914 -0.172 0.000 2.409 72 V HA 0.467 4.587 4.120 0.000 0.000 0.291 72 V C -0.431 175.578 176.094 -0.141 0.000 1.020 72 V CA -0.701 61.582 62.300 -0.028 0.000 0.848 72 V CB 1.186 33.140 31.823 0.219 0.000 0.990 72 V HN 0.468 nan 8.190 nan 0.000 0.430 73 F N 3.335 123.300 119.950 0.024 0.000 2.436 73 F HA 0.576 5.103 4.527 0.000 0.000 0.340 73 F C 0.625 176.332 175.800 -0.155 0.000 1.113 73 F CA -0.612 57.349 58.000 -0.065 0.000 1.022 73 F CB 1.617 40.487 39.000 -0.217 0.000 1.128 73 F HN 0.293 nan 8.300 nan 0.000 0.466 74 R N 3.381 123.839 120.500 -0.070 0.000 2.280 74 R HA 0.473 4.814 4.340 0.000 0.000 0.326 74 R C -1.450 174.669 176.300 -0.301 0.000 1.080 74 R CA -0.374 55.431 56.100 -0.490 0.000 1.002 74 R CB 0.665 30.699 30.300 -0.443 0.000 1.136 74 R HN 0.531 nan 8.270 nan 0.000 0.509 75 V N 4.556 124.273 119.914 -0.328 0.000 2.408 75 V HA 0.061 4.181 4.120 0.000 0.000 0.267 75 V C 0.200 176.143 176.094 -0.252 0.000 1.047 75 V CA -0.320 61.839 62.300 -0.234 0.000 0.937 75 V CB 1.248 32.900 31.823 -0.284 0.000 0.999 75 V HN 0.620 nan 8.190 nan 0.000 0.472 76 Q N 4.928 124.626 119.800 -0.169 0.000 2.349 76 Q HA 0.469 4.809 4.340 0.000 0.000 0.254 76 Q C -0.773 175.122 176.000 -0.176 0.000 0.980 76 Q CA 0.127 55.843 55.803 -0.144 0.000 0.924 76 Q CB 0.822 29.514 28.738 -0.078 0.000 1.209 76 Q HN 0.682 nan 8.270 nan 0.000 0.445 77 L N 5.841 126.924 121.223 -0.234 0.000 2.399 77 L HA 0.629 4.969 4.340 0.000 0.000 0.265 77 L C -1.902 174.745 176.870 -0.373 0.000 1.089 77 L CA -2.246 52.364 54.840 -0.383 0.000 0.802 77 L CB 1.098 42.858 42.059 -0.497 0.000 1.180 77 L HN 0.561 nan 8.230 nan 0.000 0.454 78 P HA 0.006 nan 4.420 nan 0.000 0.278 78 P C -1.037 176.078 177.300 -0.309 0.000 1.238 78 P CA -0.384 62.408 63.100 -0.513 0.000 0.794 78 P CB 0.886 32.018 31.700 -0.946 0.000 0.955 79 D N 4.130 124.424 120.400 -0.177 0.000 2.349 79 D HA 0.004 4.644 4.640 0.000 0.000 0.266 79 D C -0.961 175.226 176.300 -0.189 0.000 1.293 79 D CA -1.927 52.007 54.000 -0.109 0.000 0.926 79 D CB 0.489 41.276 40.800 -0.023 0.000 1.090 79 D HN 0.227 nan 8.370 nan 0.000 0.502 80 P HA -0.158 nan 4.420 nan 0.000 0.223 80 P C 0.560 177.706 177.300 -0.256 0.000 1.144 80 P CA 0.779 63.542 63.100 -0.562 0.000 0.783 80 P CB 0.590 31.554 31.700 -1.227 0.000 0.771 81 N N 0.935 119.535 118.700 -0.167 0.000 2.258 81 N HA -0.009 4.731 4.740 0.000 0.000 0.183 81 N C 1.237 176.761 175.510 0.024 0.000 1.029 81 N CA 0.762 53.764 53.050 -0.081 0.000 0.857 81 N CB -0.346 38.099 38.487 -0.070 0.000 1.008 81 N HN 0.262 nan 8.380 nan 0.000 0.433 82 K N 0.521 120.948 120.400 0.044 0.000 2.743 82 K HA 0.044 4.364 4.320 0.000 0.000 0.219 82 K C -0.411 176.271 176.600 0.138 0.000 1.003 82 K CA 0.057 56.388 56.287 0.073 0.000 1.156 82 K CB -0.327 32.209 32.500 0.061 0.000 0.932 82 K HN 0.055 nan 8.250 nan 0.000 0.490 83 F N -0.090 119.819 119.950 -0.068 0.000 2.579 83 F HA 0.495 5.022 4.527 0.000 0.000 0.324 83 F C 0.194 175.976 175.800 -0.030 0.000 1.058 83 F CA -1.579 56.381 58.000 -0.066 0.000 0.944 83 F CB 1.475 40.398 39.000 -0.128 0.000 1.245 83 F HN -0.080 nan 8.300 nan 0.000 0.477 84 G N 5.833 114.199 108.800 -0.723 0.000 2.546 84 G HA2 0.459 4.419 3.960 0.000 0.000 0.320 84 G HA3 0.459 4.419 3.960 0.000 0.000 0.320 84 G C -0.550 173.977 174.900 -0.621 0.000 0.984 84 G CA -0.534 44.236 45.100 -0.549 0.000 1.183 84 G HN 0.653 nan 8.290 nan 0.000 0.443 85 L N 3.345 124.403 121.223 -0.275 0.000 2.472 85 L HA 0.212 4.552 4.340 0.000 0.000 0.260 85 L C -0.533 176.321 176.870 -0.027 0.000 1.209 85 L CA -1.567 53.224 54.840 -0.080 0.000 0.817 85 L CB 0.667 42.727 42.059 0.002 0.000 1.106 85 L HN 0.330 nan 8.230 nan 0.000 0.479 86 P HA -0.077 nan 4.420 nan 0.000 0.223 86 P C -0.239 177.076 177.300 0.026 0.000 1.151 86 P CA 1.107 64.233 63.100 0.043 0.000 0.787 86 P CB 0.172 31.910 31.700 0.062 0.000 0.788 87 D N -1.699 118.721 120.400 0.033 0.000 2.419 87 D HA 0.115 4.756 4.640 0.000 0.000 0.219 87 D C -0.556 175.773 176.300 0.048 0.000 1.349 87 D CA -0.225 53.794 54.000 0.033 0.000 0.964 87 D CB 0.281 41.103 40.800 0.036 0.000 1.463 87 D HN -0.358 nan 8.370 nan 0.000 0.573 88 T N 1.383 115.964 114.554 0.046 0.000 3.406 88 T HA 0.179 4.529 4.350 0.000 0.000 0.244 88 T C 0.850 175.609 174.700 0.099 0.000 0.949 88 T CA 0.269 62.424 62.100 0.091 0.000 0.926 88 T CB -0.285 68.621 68.868 0.064 0.000 1.089 88 T HN 0.345 nan 8.240 nan 0.000 0.604 89 S N 0.039 115.791 115.700 0.086 0.000 2.835 89 S HA 0.244 4.714 4.470 0.000 0.000 0.248 89 S C 1.035 175.683 174.600 0.080 0.000 1.070 89 S CA -0.583 57.653 58.200 0.061 0.000 1.090 89 S CB -0.214 63.002 63.200 0.026 0.000 0.978 89 S HN 0.227 nan 8.310 nan 0.000 0.510 90 I N 0.783 121.439 120.570 0.142 0.000 2.731 90 I HA 0.275 4.445 4.170 0.000 0.000 0.260 90 I C 0.973 177.210 176.117 0.200 0.000 1.138 90 I CA 0.251 61.621 61.300 0.117 0.000 1.461 90 I CB -1.423 36.599 38.000 0.037 0.000 1.128 90 I HN 0.713 nan 8.210 nan 0.000 0.438 91 Y N 0.429 120.695 120.300 -0.057 0.000 2.805 91 Y HA 0.655 5.205 4.550 0.000 0.000 0.323 91 Y C -0.535 175.328 175.900 -0.062 0.000 1.279 91 Y CA -1.609 56.452 58.100 -0.066 0.000 1.103 91 Y CB 1.196 39.599 38.460 -0.095 0.000 1.324 91 Y HN -0.058 nan 8.280 nan 0.000 0.498 92 N N 2.161 120.630 118.700 -0.385 0.000 2.518 92 N HA 0.385 5.126 4.740 0.000 0.000 0.254 92 N C -2.399 172.746 175.510 -0.607 0.000 0.979 92 N CA -2.877 49.902 53.050 -0.451 0.000 0.930 92 N CB 1.675 40.039 38.487 -0.204 0.000 1.152 92 N HN 0.355 nan 8.380 nan 0.000 0.505 93 P HA -0.122 nan 4.420 nan 0.000 0.234 93 P C 0.159 177.291 177.300 -0.281 0.000 1.162 93 P CA 1.071 63.820 63.100 -0.585 0.000 0.759 93 P CB 0.469 31.909 31.700 -0.434 0.000 0.813 94 E N -0.705 119.354 120.200 -0.235 0.000 2.166 94 E HA -0.019 4.331 4.350 0.000 0.000 0.192 94 E C 1.779 178.316 176.600 -0.104 0.000 0.967 94 E CA 1.597 57.916 56.400 -0.135 0.000 0.840 94 E CB -0.619 29.017 29.700 -0.107 0.000 0.795 94 E HN 0.392 nan 8.360 nan 0.000 0.470 95 T N -1.463 113.023 114.554 -0.113 0.000 2.990 95 T HA 0.082 4.432 4.350 0.000 0.000 0.250 95 T C 0.985 175.652 174.700 -0.056 0.000 1.041 95 T CA -0.228 61.833 62.100 -0.065 0.000 1.010 95 T CB 0.281 69.121 68.868 -0.047 0.000 1.003 95 T HN 0.092 nan 8.240 nan 0.000 0.499 96 Q N -0.214 119.539 119.800 -0.079 0.000 2.587 96 Q HA 0.741 5.081 4.340 0.000 0.000 0.293 96 Q C -1.194 174.787 176.000 -0.032 0.000 1.083 96 Q CA -1.383 54.404 55.803 -0.027 0.000 0.792 96 Q CB 1.838 30.612 28.738 0.060 0.000 1.484 96 Q HN -0.075 nan 8.270 nan 0.000 0.446 97 R N 0.059 120.458 120.500 -0.167 0.000 2.888 97 R HA 0.627 4.967 4.340 0.000 0.000 0.264 97 R C -0.997 175.049 176.300 -0.424 0.000 1.045 97 R CA -0.891 54.959 56.100 -0.417 0.000 0.962 97 R CB 1.622 31.220 30.300 -1.170 0.000 1.210 97 R HN 0.657 nan 8.270 nan 0.000 0.479 98 L N 1.299 122.207 121.223 -0.525 0.000 2.329 98 L HA 0.643 4.983 4.340 0.000 0.000 0.279 98 L C -0.541 176.113 176.870 -0.359 0.000 1.014 98 L CA -1.048 53.485 54.840 -0.512 0.000 0.814 98 L CB 2.056 43.691 42.059 -0.707 0.000 1.257 98 L HN 0.189 nan 8.230 nan 0.000 0.424 99 V N 0.111 119.833 119.914 -0.319 0.000 2.876 99 V HA 0.373 4.493 4.120 0.000 0.000 0.312 99 V C -1.061 174.855 176.094 -0.296 0.000 1.085 99 V CA -0.906 61.270 62.300 -0.206 0.000 0.945 99 V CB 2.031 33.806 31.823 -0.080 0.000 1.017 99 V HN 0.664 nan 8.190 nan 0.000 0.428 100 W N 1.962 123.157 121.300 -0.176 0.000 2.335 100 W HA 0.665 5.325 4.660 0.000 0.000 0.306 100 W C 0.338 176.779 176.519 -0.131 0.000 1.216 100 W CA -0.300 56.931 57.345 -0.190 0.000 1.237 100 W CB 1.359 30.617 29.460 -0.337 0.000 1.243 100 W HN 0.755 nan 8.180 nan 0.000 0.493 101 A N 3.797 126.779 122.820 0.270 0.000 2.317 101 A HA 0.491 4.811 4.320 0.000 0.000 0.327 101 A C -0.823 176.913 177.584 0.254 0.000 1.178 101 A CA -0.621 51.494 52.037 0.130 0.000 0.817 101 A CB 0.816 19.834 19.000 0.031 0.000 1.189 101 A HN 0.731 nan 8.150 nan 0.000 0.489 102 C N 2.008 121.382 119.300 0.123 0.000 2.593 102 C HA 0.579 5.039 4.460 0.000 0.000 0.409 102 C C 1.316 176.275 174.990 -0.052 0.000 1.304 102 C CA 0.632 59.659 59.018 0.014 0.000 2.007 102 C CB 0.076 27.784 27.740 -0.053 0.000 2.614 102 C HN 1.032 nan 8.230 nan 0.000 0.585 103 A N 3.609 126.385 122.820 -0.073 0.000 2.427 103 A HA 0.650 4.970 4.320 0.000 0.000 0.225 103 A C 0.574 178.232 177.584 0.123 0.000 1.257 103 A CA 0.616 52.690 52.037 0.062 0.000 0.985 103 A CB -0.006 19.084 19.000 0.150 0.000 1.136 103 A HN 1.378 nan 8.150 nan 0.000 0.538 104 G N -0.984 107.796 108.800 -0.032 0.000 2.703 104 G HA2 0.550 4.510 3.960 0.000 0.000 0.294 104 G HA3 0.550 4.510 3.960 0.000 0.000 0.294 104 G C -1.660 173.068 174.900 -0.286 0.000 1.451 104 G CA -0.237 44.860 45.100 -0.006 0.000 0.869 104 G HN 0.590 nan 8.290 nan 0.000 0.516 105 V N -0.116 119.547 119.914 -0.418 0.000 3.147 105 V HA 0.823 4.943 4.120 0.000 0.000 0.306 105 V C -0.882 174.936 176.094 -0.460 0.000 1.209 105 V CA -0.849 61.151 62.300 -0.500 0.000 1.023 105 V CB 2.332 33.918 31.823 -0.395 0.000 1.059 105 V HN 1.007 nan 8.190 nan 0.000 0.435 106 E N 1.903 121.798 120.200 -0.508 0.000 2.367 106 E HA 0.474 4.824 4.350 0.000 0.000 0.292 106 E C -2.045 174.364 176.600 -0.319 0.000 0.900 106 E CA -0.585 55.602 56.400 -0.354 0.000 0.807 106 E CB 1.526 30.993 29.700 -0.389 0.000 1.337 106 E HN 0.594 nan 8.360 nan 0.000 0.394 107 I N 3.911 124.413 120.570 -0.113 0.000 2.308 107 I HA 0.334 4.504 4.170 0.000 0.000 0.293 107 I C 0.752 176.782 176.117 -0.146 0.000 1.078 107 I CA 0.241 61.435 61.300 -0.176 0.000 1.292 107 I CB 1.356 39.276 38.000 -0.133 0.000 1.423 107 I HN 0.536 nan 8.210 nan 0.000 0.493 108 G N 6.571 115.258 108.800 -0.188 0.000 2.400 108 G HA2 0.575 4.535 3.960 0.000 0.000 0.301 108 G HA3 0.575 4.535 3.960 0.000 0.000 0.301 108 G C -0.302 174.489 174.900 -0.181 0.000 1.154 108 G CA -0.630 44.385 45.100 -0.143 0.000 0.852 108 G HN 0.355 nan 8.290 nan 0.000 0.511 109 R N 0.898 121.308 120.500 -0.151 0.000 2.599 109 R HA 0.443 4.783 4.340 0.000 0.000 0.295 109 R C 0.846 177.057 176.300 -0.148 0.000 0.963 109 R CA -0.354 55.610 56.100 -0.227 0.000 0.883 109 R CB 1.927 32.097 30.300 -0.215 0.000 1.171 109 R HN 0.617 nan 8.270 nan 0.000 0.450 110 G N 1.641 110.335 108.800 -0.177 0.000 2.670 110 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 110 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 110 G C 0.175 175.035 174.900 -0.067 0.000 1.342 110 G CA 0.105 45.143 45.100 -0.103 0.000 0.902 110 G HN 0.329 nan 8.290 nan 0.000 0.553 111 Q N 1.236 120.999 119.800 -0.063 0.000 2.700 111 Q HA 0.175 4.515 4.340 0.000 0.000 0.232 111 Q C -1.915 174.075 176.000 -0.017 0.000 1.110 111 Q CA -1.014 54.770 55.803 -0.032 0.000 1.026 111 Q CB -0.078 28.644 28.738 -0.027 0.000 1.311 111 Q HN 0.290 nan 8.270 nan 0.000 0.583 112 P HA 0.160 nan 4.420 nan 0.000 0.278 112 P C -0.415 176.897 177.300 0.020 0.000 1.258 112 P CA -0.566 62.539 63.100 0.008 0.000 0.811 112 P CB 0.702 32.408 31.700 0.010 0.000 1.063 113 L N 0.385 121.622 121.223 0.023 0.000 2.476 113 L HA 0.532 4.872 4.340 0.000 0.000 0.264 113 L C 1.244 178.136 176.870 0.038 0.000 1.224 113 L CA 1.433 56.293 54.840 0.033 0.000 0.821 113 L CB -0.445 41.632 42.059 0.031 0.000 1.101 113 L HN 0.828 nan 8.230 nan 0.000 0.488 114 G N 0.193 109.020 108.800 0.045 0.000 2.355 114 G HA2 0.531 4.491 3.960 0.000 0.000 0.296 114 G HA3 0.531 4.491 3.960 0.000 0.000 0.296 114 G C -1.788 173.143 174.900 0.053 0.000 1.507 114 G CA -0.068 45.060 45.100 0.047 0.000 0.823 114 G HN 0.801 nan 8.290 nan 0.000 0.569 115 V N -1.818 118.127 119.914 0.052 0.000 2.914 115 V HA 1.078 5.198 4.120 0.000 0.000 0.314 115 V C 0.231 176.356 176.094 0.052 0.000 1.084 115 V CA -0.190 62.147 62.300 0.062 0.000 0.963 115 V CB 1.665 33.527 31.823 0.064 0.000 1.025 115 V HN 2.217 nan 8.190 nan 0.000 0.432 116 G N 2.078 110.914 108.800 0.061 0.000 2.733 116 G HA2 0.631 4.591 3.960 0.000 0.000 0.297 116 G HA3 0.631 4.591 3.960 0.000 0.000 0.297 116 G C -1.445 173.468 174.900 0.022 0.000 1.422 116 G CA -1.003 44.121 45.100 0.041 0.000 0.942 116 G HN 0.915 nan 8.290 nan 0.000 0.510 117 L N 0.485 121.704 121.223 -0.006 0.000 2.416 117 L HA 0.726 5.066 4.340 0.000 0.000 0.262 117 L C 0.319 177.101 176.870 -0.147 0.000 1.093 117 L CA -0.731 54.053 54.840 -0.094 0.000 0.801 117 L CB 1.714 43.738 42.059 -0.060 0.000 1.191 117 L HN 0.473 nan 8.230 nan 0.000 0.459 118 S N -0.582 114.888 115.700 -0.384 0.000 2.536 118 S HA 0.851 5.321 4.470 0.000 0.000 0.287 118 S C -0.153 174.189 174.600 -0.429 0.000 1.101 118 S CA -0.615 57.261 58.200 -0.540 0.000 0.950 118 S CB 2.142 64.877 63.200 -0.774 0.000 1.056 118 S HN 0.893 nan 8.310 nan 0.000 0.481 119 G N 0.606 109.139 108.800 -0.445 0.000 2.827 119 G HA2 0.670 4.631 3.960 0.000 0.000 0.296 119 G HA3 0.670 4.631 3.960 0.000 0.000 0.296 119 G C -2.003 172.823 174.900 -0.124 0.000 1.362 119 G CA -0.411 44.561 45.100 -0.214 0.000 0.809 119 G HN 0.660 nan 8.290 nan 0.000 0.522 120 H N -0.472 118.523 119.070 -0.125 0.000 3.026 120 H HA 0.366 4.922 4.556 0.000 0.000 0.352 120 H C -2.220 173.008 175.328 -0.167 0.000 1.090 120 H CA -1.304 54.681 56.048 -0.106 0.000 1.268 120 H CB 2.989 32.750 29.762 -0.002 0.000 1.816 120 H HN 0.130 nan 8.280 nan 0.000 0.518 121 P HA -0.015 nan 4.420 nan 0.000 0.220 121 P C -0.037 176.944 177.300 -0.531 0.000 1.148 121 P CA 1.270 64.070 63.100 -0.501 0.000 0.803 121 P CB 0.100 31.201 31.700 -0.999 0.000 0.782 122 F N -2.888 117.344 119.950 0.471 0.000 2.679 122 F HA 0.269 4.796 4.527 0.000 0.000 0.354 122 F C 0.327 176.074 175.800 -0.089 0.000 1.423 122 F CA -1.301 56.788 58.000 0.148 0.000 1.141 122 F CB -0.301 38.762 39.000 0.105 0.000 1.168 122 F HN -0.202 nan 8.300 nan 0.000 0.530 123 Y N 2.144 122.378 120.300 -0.110 0.000 2.712 123 Y HA -0.035 4.515 4.550 0.000 0.000 0.333 123 Y C 0.765 176.538 175.900 -0.212 0.000 1.225 123 Y CA -0.015 57.923 58.100 -0.269 0.000 1.499 123 Y CB 0.448 38.770 38.460 -0.229 0.000 1.288 123 Y HN 0.279 nan 8.280 nan 0.000 0.575 124 N N 6.157 124.632 118.700 -0.375 0.000 2.868 124 N HA 0.078 4.818 4.740 0.000 0.000 0.252 124 N C -1.390 174.045 175.510 -0.125 0.000 1.130 124 N CA -0.197 52.725 53.050 -0.213 0.000 1.026 124 N CB -0.088 38.247 38.487 -0.254 0.000 1.335 124 N HN 0.566 nan 8.380 nan 0.000 0.516 125 K N 3.856 124.247 120.400 -0.015 0.000 2.389 125 K HA 0.145 4.465 4.320 0.000 0.000 0.261 125 K C 0.541 177.085 176.600 -0.094 0.000 1.014 125 K CA -0.605 55.629 56.287 -0.089 0.000 0.920 125 K CB 0.992 33.224 32.500 -0.445 0.000 1.149 125 K HN 0.313 nan 8.250 nan 0.000 0.444 126 L N 3.973 125.185 121.223 -0.018 0.000 1.950 126 L HA -0.053 4.287 4.340 0.000 0.000 0.210 126 L C -0.196 176.686 176.870 0.019 0.000 1.079 126 L CA 2.091 56.930 54.840 -0.002 0.000 0.754 126 L CB -0.020 42.047 42.059 0.014 0.000 0.889 126 L HN 0.866 nan 8.230 nan 0.000 0.433 127 D N -3.266 117.194 120.400 0.100 0.000 2.665 127 D HA 0.205 4.845 4.640 0.000 0.000 0.287 127 D C -1.547 174.961 176.300 0.347 0.000 1.266 127 D CA -0.661 53.433 54.000 0.157 0.000 0.830 127 D CB 0.077 40.949 40.800 0.120 0.000 1.356 127 D HN -0.006 nan 8.370 nan 0.000 0.437 128 D N -0.639 119.966 120.400 0.342 0.000 2.344 128 D HA 0.271 4.911 4.640 0.000 0.000 0.253 128 D C 0.665 177.148 176.300 0.304 0.000 1.255 128 D CA -0.102 54.151 54.000 0.422 0.000 0.894 128 D CB 0.609 41.594 40.800 0.309 0.000 1.067 128 D HN 0.409 nan 8.370 nan 0.000 0.492 129 T N 0.100 114.862 114.554 0.345 0.000 3.206 129 T HA 0.080 4.431 4.350 0.000 0.000 0.253 129 T C 1.190 176.041 174.700 0.252 0.000 1.042 129 T CA -0.298 61.981 62.100 0.298 0.000 0.931 129 T CB 0.148 69.259 68.868 0.405 0.000 1.029 129 T HN 0.505 nan 8.240 nan 0.000 0.564 130 E N 2.085 122.397 120.200 0.187 0.000 2.060 130 E HA -0.038 4.312 4.350 0.000 0.000 0.189 130 E C 0.824 177.451 176.600 0.044 0.000 0.974 130 E CA 1.085 57.535 56.400 0.083 0.000 0.808 130 E CB 0.306 29.854 29.700 -0.254 0.000 0.768 130 E HN 0.600 nan 8.360 nan 0.000 0.453 131 S N 0.130 115.850 115.700 0.034 0.000 2.586 131 S HA 0.076 4.546 4.470 0.000 0.000 0.218 131 S C -0.453 174.164 174.600 0.030 0.000 0.761 131 S CA -0.201 58.008 58.200 0.015 0.000 0.999 131 S CB -0.494 62.686 63.200 -0.033 0.000 1.634 131 S HN 0.225 nan 8.310 nan 0.000 0.482 132 S N 1.561 117.309 115.700 0.080 0.000 2.953 132 S HA -0.087 4.383 4.470 0.000 0.000 0.348 132 S C 1.150 175.804 174.600 0.091 0.000 1.215 132 S CA 0.062 58.327 58.200 0.108 0.000 1.019 132 S CB -0.173 63.100 63.200 0.121 0.000 0.726 132 S HN 0.540 nan 8.310 nan 0.000 0.503 133 H N 2.845 121.942 119.070 0.046 0.000 2.368 133 H HA -0.206 4.350 4.556 0.000 0.000 0.292 133 H C 1.186 176.534 175.328 0.032 0.000 1.117 133 H CA 2.165 58.233 56.048 0.034 0.000 1.231 133 H CB -0.204 29.576 29.762 0.031 0.000 1.359 133 H HN 0.892 nan 8.280 nan 0.000 0.490 134 A N -1.075 121.848 122.820 0.171 0.000 4.729 134 A HA 0.645 4.965 4.320 0.000 0.000 0.170 134 A C -0.131 177.505 177.584 0.087 0.000 0.741 134 A CA 0.146 52.250 52.037 0.112 0.000 0.936 134 A CB -0.317 18.746 19.000 0.106 0.000 1.982 134 A HN 0.379 nan 8.150 nan 0.000 0.938 135 A N -0.588 122.274 122.820 0.070 0.000 2.261 135 A HA 0.625 4.946 4.320 0.000 0.000 0.275 135 A C 0.648 178.271 177.584 0.064 0.000 1.246 135 A CA 0.968 53.041 52.037 0.059 0.000 0.810 135 A CB -0.572 18.454 19.000 0.044 0.000 1.168 135 A HN 2.061 nan 8.150 nan 0.000 0.506 136 T N -2.615 111.971 114.554 0.054 0.000 2.883 136 T HA 0.588 4.938 4.350 0.000 0.000 0.296 136 T C 0.096 174.817 174.700 0.035 0.000 1.117 136 T CA -0.000 62.131 62.100 0.052 0.000 1.006 136 T CB 0.602 69.509 68.868 0.065 0.000 1.191 136 T HN 1.781 nan 8.240 nan 0.000 0.508 137 S N 1.385 117.103 115.700 0.030 0.000 2.516 137 S HA -0.069 4.401 4.470 0.000 0.000 0.285 137 S C 0.255 174.862 174.600 0.012 0.000 1.312 137 S CA -0.298 57.912 58.200 0.017 0.000 1.026 137 S CB -0.571 62.636 63.200 0.013 0.000 0.801 137 S HN 0.945 nan 8.310 nan 0.000 0.504 138 N N 0.075 118.779 118.700 0.006 0.000 2.497 138 N HA 0.175 4.915 4.740 0.000 0.000 0.271 138 N C 0.195 175.702 175.510 -0.005 0.000 1.142 138 N CA -0.400 52.651 53.050 0.001 0.000 0.965 138 N CB 0.620 39.106 38.487 -0.001 0.000 1.077 138 N HN 0.519 nan 8.380 nan 0.000 0.462 139 V N 2.783 122.693 119.914 -0.008 0.000 3.394 139 V HA -0.058 4.062 4.120 0.000 0.000 0.340 139 V C 1.836 177.920 176.094 -0.017 0.000 1.174 139 V CA 0.616 62.907 62.300 -0.015 0.000 1.368 139 V CB -1.881 29.930 31.823 -0.019 0.000 1.111 139 V HN 0.771 nan 8.190 nan 0.000 0.420 140 S N 0.085 115.775 115.700 -0.015 0.000 2.349 140 S HA -0.079 4.391 4.470 0.000 0.000 0.216 140 S C 0.708 175.294 174.600 -0.023 0.000 1.033 140 S CA 1.135 59.325 58.200 -0.017 0.000 1.021 140 S CB 0.239 63.431 63.200 -0.014 0.000 0.968 140 S HN 0.738 nan 8.310 nan 0.000 0.426 141 E N -0.663 119.522 120.200 -0.026 0.000 2.470 141 E HA 0.147 4.497 4.350 0.000 0.000 0.287 141 E C -1.986 174.591 176.600 -0.038 0.000 1.126 141 E CA -0.392 55.987 56.400 -0.035 0.000 0.902 141 E CB 0.816 30.494 29.700 -0.037 0.000 1.196 141 E HN 0.202 nan 8.360 nan 0.000 0.430 142 D N 2.040 122.409 120.400 -0.051 0.000 3.359 142 D HA -0.124 4.516 4.640 0.000 0.000 0.212 142 D C -0.139 176.138 176.300 -0.037 0.000 1.160 142 D CA 1.068 55.032 54.000 -0.060 0.000 1.008 142 D CB -0.357 40.391 40.800 -0.087 0.000 0.809 142 D HN 0.209 nan 8.370 nan 0.000 0.387 143 V N 3.783 123.680 119.914 -0.029 0.000 3.253 143 V HA 0.105 4.225 4.120 0.000 0.000 0.320 143 V C 1.249 177.338 176.094 -0.008 0.000 1.442 143 V CA -0.254 62.036 62.300 -0.017 0.000 1.097 143 V CB 0.055 31.865 31.823 -0.022 0.000 1.008 143 V HN 0.335 nan 8.190 nan 0.000 0.463 144 R N 1.920 122.425 120.500 0.008 0.000 2.585 144 R HA 0.155 4.495 4.340 0.000 0.000 0.275 144 R C -0.597 175.754 176.300 0.085 0.000 1.018 144 R CA 0.550 56.680 56.100 0.051 0.000 1.072 144 R CB 0.271 30.636 30.300 0.107 0.000 0.953 144 R HN 0.345 nan 8.270 nan 0.000 0.419 145 D N 0.989 121.409 120.400 0.033 0.000 2.350 145 D HA 0.065 4.705 4.640 0.000 0.000 0.238 145 D C -0.545 175.745 176.300 -0.017 0.000 0.989 145 D CA -0.681 53.318 54.000 -0.003 0.000 0.921 145 D CB 1.300 42.044 40.800 -0.093 0.000 1.297 145 D HN 0.340 nan 8.370 nan 0.000 0.490 146 N N 1.530 120.202 118.700 -0.047 0.000 2.399 146 N HA 0.134 4.874 4.740 0.000 0.000 0.259 146 N C -0.710 174.723 175.510 -0.129 0.000 1.160 146 N CA -0.036 52.963 53.050 -0.087 0.000 0.946 146 N CB 0.272 38.699 38.487 -0.100 0.000 1.156 146 N HN 0.252 nan 8.380 nan 0.000 0.489 147 V N 1.073 120.885 119.914 -0.169 0.000 3.046 147 V HA 0.870 4.990 4.120 0.000 0.000 0.316 147 V C 0.063 176.041 176.094 -0.193 0.000 1.104 147 V CA -0.792 61.355 62.300 -0.254 0.000 1.006 147 V CB 1.505 32.992 31.823 -0.560 0.000 1.058 147 V HN 0.651 nan 8.190 nan 0.000 0.440 148 S N 1.088 116.694 115.700 -0.157 0.000 2.745 148 S HA 0.952 5.422 4.470 0.000 0.000 0.306 148 S C -0.744 173.797 174.600 -0.098 0.000 1.137 148 S CA -0.335 57.784 58.200 -0.135 0.000 0.900 148 S CB 1.693 64.828 63.200 -0.108 0.000 1.176 148 S HN 2.254 nan 8.310 nan 0.000 0.520 149 V N 1.258 121.093 119.914 -0.132 0.000 3.036 149 V HA 0.385 4.505 4.120 0.000 0.000 0.288 149 V C -2.153 173.825 176.094 -0.192 0.000 1.407 149 V CA -0.718 61.533 62.300 -0.082 0.000 0.983 149 V CB 2.074 33.925 31.823 0.047 0.000 1.128 149 V HN 1.188 nan 8.190 nan 0.000 0.439 150 D N 5.445 125.781 120.400 -0.106 0.000 2.312 150 D HA 0.255 4.895 4.640 0.000 0.000 0.252 150 D C -0.163 176.104 176.300 -0.055 0.000 1.150 150 D CA 0.026 53.964 54.000 -0.103 0.000 0.870 150 D CB 0.736 41.533 40.800 -0.006 0.000 1.153 150 D HN 0.566 nan 8.370 nan 0.000 0.457 151 Y N 0.403 120.638 120.300 -0.108 0.000 2.240 151 Y HA 0.043 4.593 4.550 0.000 0.000 0.341 151 Y C 1.648 177.534 175.900 -0.023 0.000 1.326 151 Y CA -1.077 56.913 58.100 -0.183 0.000 1.569 151 Y CB 0.736 38.816 38.460 -0.632 0.000 1.426 151 Y HN 0.305 nan 8.280 nan 0.000 0.587 152 K N 1.442 121.940 120.400 0.162 0.000 2.397 152 K HA -0.077 4.243 4.320 0.000 0.000 0.265 152 K C -0.621 176.118 176.600 0.231 0.000 0.982 152 K CA -0.199 56.160 56.287 0.121 0.000 0.931 152 K CB 0.427 32.967 32.500 0.067 0.000 0.943 152 K HN 0.661 nan 8.250 nan 0.000 0.501 153 Q N 2.121 122.026 119.800 0.176 0.000 2.293 153 Q HA 0.296 4.636 4.340 0.000 0.000 0.261 153 Q C -1.486 174.606 176.000 0.153 0.000 0.960 153 Q CA -0.593 55.322 55.803 0.187 0.000 0.882 153 Q CB 1.797 30.619 28.738 0.140 0.000 1.275 153 Q HN 0.742 nan 8.270 nan 0.000 0.445 154 T N 3.246 117.892 114.554 0.152 0.000 2.916 154 T HA 0.446 4.796 4.350 0.000 0.000 0.305 154 T C -1.268 173.504 174.700 0.120 0.000 1.119 154 T CA -0.771 61.411 62.100 0.136 0.000 1.008 154 T CB 1.780 70.746 68.868 0.162 0.000 1.129 154 T HN 0.597 nan 8.240 nan 0.000 0.480 155 Q N 1.743 121.606 119.800 0.105 0.000 2.263 155 Q HA 0.642 4.982 4.340 0.000 0.000 0.262 155 Q C -1.503 174.567 176.000 0.117 0.000 0.984 155 Q CA -0.888 54.984 55.803 0.114 0.000 0.813 155 Q CB 2.365 31.058 28.738 -0.075 0.000 1.299 155 Q HN 0.647 nan 8.270 nan 0.000 0.428 156 L N -0.989 120.384 121.223 0.250 0.000 2.479 156 L HA 0.992 5.332 4.340 0.000 0.000 0.255 156 L C -1.383 175.695 176.870 0.346 0.000 1.026 156 L CA -0.823 54.152 54.840 0.224 0.000 0.842 156 L CB 2.227 44.428 42.059 0.237 0.000 1.444 156 L HN 0.696 nan 8.230 nan 0.000 0.409 157 C N 2.125 121.590 119.300 0.275 0.000 2.752 157 C HA 0.840 5.300 4.460 0.000 0.000 0.360 157 C C -1.180 173.954 174.990 0.240 0.000 1.081 157 C CA -0.344 58.868 59.018 0.323 0.000 1.272 157 C CB 0.279 28.305 27.740 0.476 0.000 1.754 157 C HN 0.865 nan 8.230 nan 0.000 0.483 158 I N 5.573 126.285 120.570 0.236 0.000 2.545 158 I HA 0.553 4.723 4.170 0.000 0.000 0.292 158 I C -0.659 175.592 176.117 0.223 0.000 1.040 158 I CA -0.652 60.765 61.300 0.196 0.000 1.068 158 I CB 1.840 39.892 38.000 0.086 0.000 1.251 158 I HN 0.504 nan 8.210 nan 0.000 0.424 159 L N 4.315 125.697 121.223 0.266 0.000 2.354 159 L HA 0.923 5.263 4.340 0.000 0.000 0.269 159 L C 0.080 176.737 176.870 -0.355 0.000 1.005 159 L CA -0.461 54.472 54.840 0.155 0.000 0.819 159 L CB 2.059 44.358 42.059 0.400 0.000 1.311 159 L HN 0.818 nan 8.230 nan 0.000 0.423 160 G N -0.283 108.239 108.800 -0.465 0.000 2.559 160 G HA2 0.344 4.304 3.960 0.000 0.000 0.291 160 G HA3 0.344 4.304 3.960 0.000 0.000 0.291 160 G C -0.706 174.061 174.900 -0.222 0.000 1.424 160 G CA -0.297 44.235 45.100 -0.946 0.000 0.786 160 G HN 0.743 nan 8.290 nan 0.000 0.485 161 C N -0.705 118.548 119.300 -0.078 0.000 2.470 161 C HA 0.826 5.286 4.460 0.000 0.000 0.311 161 C C 0.714 175.852 174.990 0.246 0.000 1.387 161 C CA -0.213 58.952 59.018 0.245 0.000 1.783 161 C CB -1.653 26.292 27.740 0.342 0.000 2.416 161 C HN 1.611 nan 8.230 nan 0.000 0.558 162 A N 1.280 124.096 122.820 -0.008 0.000 2.589 162 A HA 0.870 5.190 4.320 0.000 0.000 0.296 162 A C -3.012 173.978 177.584 -0.991 0.000 1.062 162 A CA -0.997 50.787 52.037 -0.422 0.000 0.686 162 A CB 1.084 19.973 19.000 -0.185 0.000 1.282 162 A HN 0.226 nan 8.150 nan 0.000 0.404 163 P HA 0.343 nan 4.420 nan 0.000 0.268 163 P C 0.101 177.075 177.300 -0.543 0.000 1.208 163 P CA 0.400 62.750 63.100 -1.250 0.000 0.777 163 P CB 0.944 31.933 31.700 -1.184 0.000 0.875 164 A N 2.764 125.370 122.820 -0.355 0.000 2.271 164 A HA 0.526 4.846 4.320 0.000 0.000 0.288 164 A C 0.075 177.515 177.584 -0.241 0.000 1.094 164 A CA -0.512 51.371 52.037 -0.256 0.000 0.828 164 A CB -0.103 18.774 19.000 -0.206 0.000 1.091 164 A HN 0.478 nan 8.150 nan 0.000 0.493 165 I N 0.184 120.619 120.570 -0.225 0.000 2.460 165 I HA 0.558 4.728 4.170 0.000 0.000 0.298 165 I C 0.821 176.800 176.117 -0.229 0.000 0.989 165 I CA 0.402 61.582 61.300 -0.200 0.000 1.173 165 I CB 2.073 39.981 38.000 -0.153 0.000 1.338 165 I HN 0.720 nan 8.210 nan 0.000 0.456 166 G N 3.867 112.553 108.800 -0.190 0.000 2.568 166 G HA2 0.752 4.712 3.960 0.000 0.000 0.313 166 G HA3 0.752 4.712 3.960 0.000 0.000 0.313 166 G C -1.397 173.463 174.900 -0.067 0.000 1.227 166 G CA -0.457 44.550 45.100 -0.155 0.000 0.979 166 G HN 0.613 nan 8.290 nan 0.000 0.486 167 E N -0.689 119.508 120.200 -0.006 0.000 2.312 167 E HA 0.668 5.019 4.350 0.000 0.000 0.267 167 E C -1.263 175.388 176.600 0.086 0.000 0.894 167 E CA -0.967 55.412 56.400 -0.036 0.000 0.773 167 E CB 2.444 32.081 29.700 -0.106 0.000 1.241 167 E HN 0.775 nan 8.360 nan 0.000 0.432 168 H N -0.199 118.755 119.070 -0.193 0.000 2.987 168 H HA 0.236 4.792 4.556 0.000 0.000 0.316 168 H C -1.939 173.200 175.328 -0.314 0.000 1.380 168 H CA -1.150 54.802 56.048 -0.161 0.000 1.160 168 H CB 0.133 29.893 29.762 -0.004 0.000 1.865 168 H HN 0.630 nan 8.280 nan 0.000 0.521 169 W N 1.251 122.557 121.300 0.011 0.000 2.351 169 W HA 0.685 5.345 4.660 0.000 0.000 0.311 169 W C 0.064 176.547 176.519 -0.061 0.000 1.168 169 W CA 0.076 57.366 57.345 -0.091 0.000 1.200 169 W CB 1.579 31.007 29.460 -0.053 0.000 1.221 169 W HN 0.821 nan 8.180 nan 0.000 0.519 170 A N 2.859 125.709 122.820 0.051 0.000 2.435 170 A HA 0.593 4.913 4.320 0.000 0.000 0.296 170 A C -0.884 176.743 177.584 0.071 0.000 1.147 170 A CA -1.162 50.915 52.037 0.067 0.000 0.775 170 A CB 1.344 20.340 19.000 -0.007 0.000 1.340 170 A HN 0.540 nan 8.150 nan 0.000 0.427 171 K N 0.929 121.362 120.400 0.055 0.000 2.412 171 K HA 0.273 4.593 4.320 0.000 0.000 0.284 171 K C 0.620 177.237 176.600 0.029 0.000 1.046 171 K CA 0.362 56.672 56.287 0.039 0.000 0.999 171 K CB 0.033 32.550 32.500 0.028 0.000 0.941 171 K HN 0.868 nan 8.250 nan 0.000 0.474 172 G N 3.010 111.829 108.800 0.033 0.000 2.484 172 G HA2 -0.031 3.929 3.960 0.000 0.000 0.235 172 G HA3 -0.031 3.929 3.960 0.000 0.000 0.235 172 G C -0.396 174.512 174.900 0.014 0.000 1.282 172 G CA -0.430 44.684 45.100 0.024 0.000 0.857 172 G HN 0.661 nan 8.290 nan 0.000 0.571 173 T N 1.351 115.909 114.554 0.008 0.000 2.867 173 T HA 0.383 4.733 4.350 0.000 0.000 0.297 173 T C 0.856 175.560 174.700 0.005 0.000 0.989 173 T CA 0.389 62.492 62.100 0.005 0.000 1.159 173 T CB 0.872 69.740 68.868 0.000 0.000 0.928 173 T HN 0.836 nan 8.240 nan 0.000 0.538 174 A N 4.227 127.050 122.820 0.005 0.000 2.454 174 A HA 0.468 4.788 4.320 0.000 0.000 0.260 174 A C 0.949 178.535 177.584 0.003 0.000 1.106 174 A CA -0.757 51.282 52.037 0.004 0.000 0.780 174 A CB -0.071 18.931 19.000 0.003 0.000 1.044 174 A HN 0.924 nan 8.150 nan 0.000 0.498 175 S N 2.305 118.007 115.700 0.003 0.000 2.576 175 S HA 0.179 4.649 4.470 0.000 0.000 0.276 175 S C 0.875 175.476 174.600 0.001 0.000 1.339 175 S CA 0.102 58.303 58.200 0.002 0.000 1.039 175 S CB 0.901 64.102 63.200 0.002 0.000 0.902 175 S HN 0.770 nan 8.310 nan 0.000 0.516 176 K N 1.783 122.183 120.400 0.000 0.000 2.116 176 K HA -0.061 4.259 4.320 0.000 0.000 0.203 176 K C 2.276 178.876 176.600 -0.000 0.000 1.052 176 K CA 1.153 57.440 56.287 -0.000 0.000 0.952 176 K CB -0.694 31.805 32.500 -0.001 0.000 0.729 176 K HN 0.697 nan 8.250 nan 0.000 0.446 177 S N 0.961 116.661 115.700 -0.000 0.000 2.353 177 S HA -0.136 4.334 4.470 0.000 0.000 0.222 177 S C 1.416 176.016 174.600 -0.000 0.000 1.035 177 S CA 0.676 58.876 58.200 -0.000 0.000 1.025 177 S CB -0.222 62.979 63.200 0.000 0.000 0.902 177 S HN 0.161 nan 8.310 nan 0.000 0.440 178 R N 2.839 123.339 120.500 0.000 0.000 2.477 178 R HA 0.473 4.813 4.340 0.000 0.000 0.285 178 R C -2.925 173.375 176.300 0.000 0.000 1.415 178 R CA -2.607 53.493 56.100 0.000 0.000 1.446 178 R CB 0.595 30.895 30.300 0.001 0.000 1.110 178 R HN 0.401 nan 8.270 nan 0.000 0.590 179 P HA 0.045 nan 4.420 nan 0.000 0.271 179 P C -0.595 176.705 177.300 -0.001 0.000 1.233 179 P CA -0.566 62.534 63.100 -0.000 0.000 0.789 179 P CB 1.057 32.756 31.700 -0.001 0.000 0.951 180 L N 1.730 122.952 121.223 -0.001 0.000 2.298 180 L HA 0.264 4.604 4.340 0.000 0.000 0.284 180 L C 0.111 176.979 176.870 -0.003 0.000 1.013 180 L CA -0.220 54.619 54.840 -0.002 0.000 0.824 180 L CB 0.781 42.839 42.059 -0.001 0.000 1.221 180 L HN 0.413 nan 8.230 nan 0.000 0.418 181 S N 2.864 118.562 115.700 -0.003 0.000 2.533 181 S HA 0.255 4.725 4.470 0.000 0.000 0.282 181 S C 0.046 174.643 174.600 -0.005 0.000 1.304 181 S CA -0.606 57.592 58.200 -0.004 0.000 1.063 181 S CB 0.765 63.962 63.200 -0.004 0.000 0.881 181 S HN 0.641 nan 8.310 nan 0.000 0.493 182 Q N 1.723 121.520 119.800 -0.005 0.000 2.263 182 Q HA 0.395 4.735 4.340 0.000 0.000 0.289 182 Q C 1.276 177.271 176.000 -0.008 0.000 1.061 182 Q CA 1.720 57.520 55.803 -0.006 0.000 0.927 182 Q CB -0.159 28.575 28.738 -0.006 0.000 1.154 182 Q HN 1.270 nan 8.270 nan 0.000 0.378 183 G N 3.289 112.083 108.800 -0.009 0.000 2.339 183 G HA2 -0.202 3.758 3.960 0.000 0.000 0.209 183 G HA3 -0.202 3.758 3.960 0.000 0.000 0.209 183 G C -0.246 174.647 174.900 -0.012 0.000 1.015 183 G CA -0.086 45.007 45.100 -0.012 0.000 0.635 183 G HN 0.640 nan 8.290 nan 0.000 0.499 184 D N 0.065 120.459 120.400 -0.010 0.000 2.377 184 D HA 0.494 5.134 4.640 0.000 0.000 0.245 184 D C 0.568 176.861 176.300 -0.012 0.000 1.196 184 D CA 0.186 54.180 54.000 -0.011 0.000 0.962 184 D CB 1.184 41.979 40.800 -0.008 0.000 1.127 184 D HN 0.429 nan 8.370 nan 0.000 0.471 185 C N 2.633 121.925 119.300 -0.014 0.000 2.347 185 C HA 0.488 4.948 4.460 0.000 0.000 0.353 185 C C -2.036 172.946 174.990 -0.014 0.000 1.273 185 C CA -1.445 57.563 59.018 -0.017 0.000 1.861 185 C CB -0.567 27.159 27.740 -0.023 0.000 2.420 185 C HN 0.452 nan 8.230 nan 0.000 0.542 186 P HA 0.359 nan 4.420 nan 0.000 0.274 186 P C -2.730 174.568 177.300 -0.003 0.000 1.246 186 P CA -0.841 62.257 63.100 -0.004 0.000 0.795 186 P CB 0.161 31.861 31.700 0.001 0.000 1.006 187 P HA 0.280 nan 4.420 nan 0.000 0.286 187 P C -0.832 176.493 177.300 0.041 0.000 1.261 187 P CA -0.318 62.791 63.100 0.015 0.000 0.821 187 P CB 0.916 32.627 31.700 0.018 0.000 1.013 188 L N 1.638 122.899 121.223 0.063 0.000 2.343 188 L HA 0.516 4.856 4.340 0.000 0.000 0.275 188 L C 0.614 177.645 176.870 0.268 0.000 1.056 188 L CA -0.233 54.701 54.840 0.158 0.000 0.804 188 L CB 0.799 42.913 42.059 0.091 0.000 1.203 188 L HN 0.599 nan 8.230 nan 0.000 0.440 189 E N 1.792 122.162 120.200 0.282 0.000 2.275 189 E HA 0.313 4.663 4.350 0.000 0.000 0.270 189 E C -1.605 174.931 176.600 -0.105 0.000 0.882 189 E CA -0.858 55.615 56.400 0.122 0.000 0.758 189 E CB 2.596 32.304 29.700 0.013 0.000 1.195 189 E HN 0.369 nan 8.360 nan 0.000 0.419 190 L N 4.367 125.335 121.223 -0.425 0.000 2.313 190 L HA 0.328 4.668 4.340 0.000 0.000 0.282 190 L C -0.822 175.727 176.870 -0.536 0.000 1.092 190 L CA 0.400 54.710 54.840 -0.883 0.000 0.831 190 L CB 0.316 41.780 42.059 -0.992 0.000 1.159 190 L HN 0.414 nan 8.230 nan 0.000 0.442 191 K N 4.140 124.183 120.400 -0.596 0.000 2.244 191 K HA 0.376 4.696 4.320 0.000 0.000 0.260 191 K C -0.748 175.661 176.600 -0.318 0.000 0.951 191 K CA -0.913 55.111 56.287 -0.438 0.000 0.826 191 K CB 1.222 33.431 32.500 -0.484 0.000 1.108 191 K HN 0.538 nan 8.250 nan 0.000 0.433 192 N N 1.388 119.976 118.700 -0.186 0.000 2.499 192 N HA 0.226 4.966 4.740 0.000 0.000 0.281 192 N C -0.522 174.949 175.510 -0.065 0.000 1.098 192 N CA 0.330 53.311 53.050 -0.116 0.000 0.979 192 N CB 1.673 40.097 38.487 -0.105 0.000 1.121 192 N HN 0.554 nan 8.380 nan 0.000 0.466 193 T N -0.224 114.304 114.554 -0.044 0.000 2.821 193 T HA 0.369 4.719 4.350 0.000 0.000 0.306 193 T C -1.232 173.422 174.700 -0.076 0.000 1.313 193 T CA -0.590 61.492 62.100 -0.030 0.000 1.012 193 T CB 0.690 69.577 68.868 0.032 0.000 1.298 193 T HN 0.008 nan 8.240 nan 0.000 0.502 194 V N 3.999 123.867 119.914 -0.077 0.000 2.530 194 V HA 0.376 4.496 4.120 0.000 0.000 0.282 194 V C 0.362 176.375 176.094 -0.135 0.000 1.048 194 V CA -0.508 61.727 62.300 -0.108 0.000 0.997 194 V CB 0.894 32.672 31.823 -0.074 0.000 0.987 194 V HN 0.705 nan 8.190 nan 0.000 0.477 195 L N 6.008 127.117 121.223 -0.190 0.000 2.363 195 L HA 0.296 4.636 4.340 0.000 0.000 0.286 195 L C 0.562 177.359 176.870 -0.121 0.000 1.106 195 L CA 0.097 54.768 54.840 -0.281 0.000 0.859 195 L CB -0.041 41.734 42.059 -0.472 0.000 1.223 195 L HN 0.709 nan 8.230 nan 0.000 0.446 196 E N 1.470 121.609 120.200 -0.102 0.000 2.283 196 E HA 0.147 4.498 4.350 0.000 0.000 0.271 196 E C -0.667 175.937 176.600 0.006 0.000 1.031 196 E CA -0.897 55.469 56.400 -0.057 0.000 0.868 196 E CB 1.094 30.667 29.700 -0.211 0.000 1.094 196 E HN 0.379 nan 8.360 nan 0.000 0.401 197 D N 0.244 120.688 120.400 0.074 0.000 2.472 197 D HA 0.145 4.785 4.640 0.000 0.000 0.248 197 D C 0.812 177.144 176.300 0.053 0.000 1.174 197 D CA 1.730 55.780 54.000 0.083 0.000 0.883 197 D CB 0.127 40.986 40.800 0.098 0.000 1.149 197 D HN 0.596 nan 8.370 nan 0.000 0.488 198 G N 3.474 112.336 108.800 0.102 0.000 2.316 198 G HA2 -0.209 3.751 3.960 0.000 0.000 0.203 198 G HA3 -0.209 3.751 3.960 0.000 0.000 0.203 198 G C -0.012 174.968 174.900 0.133 0.000 0.999 198 G CA -0.125 45.033 45.100 0.097 0.000 0.649 198 G HN 0.610 nan 8.290 nan 0.000 0.489 199 D N 1.848 122.339 120.400 0.152 0.000 2.399 199 D HA 0.455 5.095 4.640 0.000 0.000 0.241 199 D C 1.033 177.540 176.300 0.345 0.000 1.133 199 D CA 0.257 54.365 54.000 0.181 0.000 0.890 199 D CB 0.600 41.450 40.800 0.084 0.000 1.201 199 D HN 0.052 nan 8.370 nan 0.000 0.432 200 M N 1.151 120.910 119.600 0.265 0.000 2.288 200 M HA 0.218 4.698 4.480 0.000 0.000 0.334 200 M C 0.150 176.630 176.300 0.301 0.000 1.150 200 M CA -0.831 54.617 55.300 0.247 0.000 1.118 200 M CB 1.200 33.899 32.600 0.166 0.000 1.501 200 M HN 0.110 nan 8.290 nan 0.000 0.462 201 V N -0.889 119.112 119.914 0.145 0.000 3.109 201 V HA 0.401 4.521 4.120 0.000 0.000 0.317 201 V C 0.022 176.201 176.094 0.141 0.000 1.074 201 V CA -1.211 61.150 62.300 0.101 0.000 1.033 201 V CB 0.918 32.683 31.823 -0.097 0.000 1.111 201 V HN 0.795 nan 8.190 nan 0.000 0.458 202 D N 1.631 122.139 120.400 0.181 0.000 2.451 202 D HA 0.056 4.696 4.640 0.000 0.000 0.254 202 D C 1.203 177.509 176.300 0.011 0.000 1.204 202 D CA 0.899 54.967 54.000 0.114 0.000 0.896 202 D CB 1.049 41.892 40.800 0.072 0.000 1.136 202 D HN 0.947 nan 8.370 nan 0.000 0.499 203 T N 0.682 115.153 114.554 -0.140 0.000 3.105 203 T HA 0.402 4.752 4.350 0.000 0.000 0.253 203 T C 1.284 175.846 174.700 -0.230 0.000 1.047 203 T CA 0.165 62.031 62.100 -0.390 0.000 0.944 203 T CB 0.271 68.316 68.868 -1.371 0.000 1.016 203 T HN 0.587 nan 8.240 nan 0.000 0.544 204 G N 0.456 109.196 108.800 -0.099 0.000 2.227 204 G HA2 -0.165 3.795 3.960 0.000 0.000 0.168 204 G HA3 -0.165 3.795 3.960 0.000 0.000 0.168 204 G C 0.133 174.901 174.900 -0.219 0.000 1.006 204 G CA -0.194 44.816 45.100 -0.150 0.000 0.684 204 G HN 0.496 nan 8.290 nan 0.000 0.489 205 Y N 1.025 121.337 120.300 0.020 0.000 2.641 205 Y HA 0.493 5.043 4.550 0.000 0.000 0.248 205 Y C 1.373 177.418 175.900 0.241 0.000 1.170 205 Y CA 0.453 58.636 58.100 0.138 0.000 1.201 205 Y CB 1.268 39.816 38.460 0.147 0.000 1.232 205 Y HN 1.100 nan 8.280 nan 0.000 0.537 206 G N 0.813 109.768 108.800 0.258 0.000 2.663 206 G HA2 0.134 4.094 3.960 0.000 0.000 0.686 206 G HA3 0.134 4.094 3.960 0.000 0.000 0.686 206 G C -0.671 174.386 174.900 0.262 0.000 1.246 206 G CA -0.725 44.489 45.100 0.191 0.000 0.795 206 G HN 0.513 nan 8.290 nan 0.000 0.627 207 A N 1.543 124.503 122.820 0.232 0.000 2.666 207 A HA 0.755 5.075 4.320 0.000 0.000 0.312 207 A C 0.687 178.450 177.584 0.298 0.000 1.471 207 A CA 1.029 53.238 52.037 0.287 0.000 1.134 207 A CB -0.737 18.443 19.000 0.300 0.000 1.129 207 A HN 1.926 nan 8.150 nan 0.000 0.539 208 M N -0.154 119.520 119.600 0.122 0.000 3.223 208 M HA 0.580 5.060 4.480 0.000 0.000 0.282 208 M C -1.488 174.745 176.300 -0.112 0.000 1.346 208 M CA -0.889 54.421 55.300 0.017 0.000 0.789 208 M CB 1.314 33.770 32.600 -0.239 0.000 1.724 208 M HN 0.195 nan 8.290 nan 0.000 0.447 209 D N 0.501 120.864 120.400 -0.062 0.000 2.493 209 D HA 0.378 5.018 4.640 0.000 0.000 0.235 209 D C -0.061 176.187 176.300 -0.086 0.000 1.117 209 D CA -0.422 53.576 54.000 -0.003 0.000 0.930 209 D CB -0.061 40.825 40.800 0.143 0.000 1.010 209 D HN 0.537 nan 8.370 nan 0.000 0.514 210 F N 1.145 121.128 119.950 0.054 0.000 2.236 210 F HA -0.207 4.320 4.527 0.000 0.000 0.302 210 F C 2.664 178.477 175.800 0.021 0.000 1.073 210 F CA 1.235 59.251 58.000 0.027 0.000 1.336 210 F CB -0.317 38.684 39.000 0.001 0.000 1.040 210 F HN 0.352 nan 8.300 nan 0.000 0.507 211 S N -1.411 114.396 115.700 0.180 0.000 2.461 211 S HA -0.107 4.364 4.470 0.000 0.000 0.228 211 S C 1.764 176.407 174.600 0.072 0.000 1.005 211 S CA 1.141 59.410 58.200 0.115 0.000 0.942 211 S CB -0.888 62.369 63.200 0.094 0.000 0.776 211 S HN 0.465 nan 8.310 nan 0.000 0.514 212 T N -2.209 112.380 114.554 0.058 0.000 2.985 212 T HA 0.390 4.740 4.350 0.000 0.000 0.254 212 T C 1.144 175.857 174.700 0.022 0.000 1.021 212 T CA -0.218 61.905 62.100 0.039 0.000 0.957 212 T CB -0.036 68.858 68.868 0.044 0.000 1.047 212 T HN 0.205 nan 8.240 nan 0.000 0.511 213 L N 0.659 121.886 121.223 0.006 0.000 2.556 213 L HA 0.476 4.816 4.340 0.000 0.000 0.226 213 L C 0.473 177.339 176.870 -0.007 0.000 1.089 213 L CA 0.695 55.524 54.840 -0.018 0.000 0.864 213 L CB 0.043 42.062 42.059 -0.067 0.000 1.067 213 L HN 0.346 nan 8.230 nan 0.000 0.477 214 Q N -0.500 119.315 119.800 0.026 0.000 2.464 214 Q HA 0.161 4.501 4.340 0.000 0.000 0.256 214 Q C -0.169 175.846 176.000 0.025 0.000 1.020 214 Q CA -0.348 55.474 55.803 0.031 0.000 0.716 214 Q CB 1.273 30.057 28.738 0.077 0.000 1.230 214 Q HN 0.001 nan 8.270 nan 0.000 0.494 215 D N 0.602 121.006 120.400 0.006 0.000 2.221 215 D HA -0.138 4.502 4.640 0.000 0.000 0.204 215 D C 1.351 177.649 176.300 -0.003 0.000 0.982 215 D CA 1.470 55.472 54.000 0.003 0.000 0.857 215 D CB 0.258 41.055 40.800 -0.006 0.000 0.934 215 D HN 0.416 nan 8.370 nan 0.000 0.475 216 T N 0.112 114.655 114.554 -0.018 0.000 2.708 216 T HA -0.133 4.217 4.350 0.000 0.000 0.266 216 T C 0.993 175.680 174.700 -0.022 0.000 1.037 216 T CA 1.363 63.441 62.100 -0.036 0.000 1.146 216 T CB 0.008 68.833 68.868 -0.073 0.000 0.865 216 T HN 0.190 nan 8.240 nan 0.000 0.435 217 K N -1.408 118.984 120.400 -0.012 0.000 3.399 217 K HA -0.127 4.193 4.320 0.000 0.000 0.298 217 K C -0.364 176.246 176.600 0.018 0.000 1.326 217 K CA 0.439 56.749 56.287 0.038 0.000 0.874 217 K CB -2.125 30.422 32.500 0.079 0.000 1.403 217 K HN 0.434 nan 8.250 nan 0.000 0.492 218 C N 0.199 119.391 119.300 -0.179 0.000 3.463 218 C HA 0.168 4.628 4.460 0.000 0.000 0.283 218 C C 1.203 175.860 174.990 -0.555 0.000 2.452 218 C CA -0.778 57.916 59.018 -0.541 0.000 1.624 218 C CB 0.069 27.571 27.740 -0.397 0.000 3.368 218 C HN 0.286 nan 8.230 nan 0.000 0.407 219 E N 1.246 121.193 120.200 -0.421 0.000 2.415 219 E HA 0.139 4.489 4.350 0.000 0.000 0.197 219 E C 0.776 176.989 176.600 -0.645 0.000 1.007 219 E CA 0.834 56.944 56.400 -0.484 0.000 0.890 219 E CB 0.686 30.267 29.700 -0.198 0.000 0.891 219 E HN 0.649 nan 8.360 nan 0.000 0.496 220 V N -2.595 117.000 119.914 -0.531 0.000 3.206 220 V HA 0.554 4.674 4.120 0.000 0.000 0.305 220 V C -3.008 172.958 176.094 -0.213 0.000 1.257 220 V CA -3.006 58.949 62.300 -0.575 0.000 1.057 220 V CB 1.687 32.968 31.823 -0.903 0.000 1.075 220 V HN -0.289 nan 8.190 nan 0.000 0.443 221 P HA 0.231 nan 4.420 nan 0.000 0.269 221 P C 0.800 178.097 177.300 -0.006 0.000 1.215 221 P CA -0.167 62.951 63.100 0.030 0.000 0.780 221 P CB 0.453 32.146 31.700 -0.012 0.000 0.898 222 L N 2.351 123.551 121.223 -0.037 0.000 2.103 222 L HA -0.245 4.095 4.340 0.000 0.000 0.215 222 L C 1.768 178.648 176.870 0.017 0.000 1.080 222 L CA 2.152 56.962 54.840 -0.050 0.000 0.764 222 L CB -1.371 40.619 42.059 -0.114 0.000 0.890 222 L HN 0.511 nan 8.230 nan 0.000 0.435 223 D N -1.211 119.180 120.400 -0.015 0.000 2.348 223 D HA -0.150 4.490 4.640 0.000 0.000 0.216 223 D C 1.677 178.015 176.300 0.063 0.000 0.970 223 D CA 1.349 55.403 54.000 0.090 0.000 0.889 223 D CB -0.296 40.594 40.800 0.150 0.000 0.912 223 D HN 0.605 nan 8.370 nan 0.000 0.524 224 I N -2.840 117.702 120.570 -0.046 0.000 4.327 224 I HA 0.242 4.412 4.170 0.000 0.000 0.331 224 I C 2.141 178.149 176.117 -0.181 0.000 1.348 224 I CA -0.568 60.643 61.300 -0.149 0.000 1.152 224 I CB -0.014 37.753 38.000 -0.387 0.000 1.151 224 I HN 0.021 nan 8.210 nan 0.000 0.410 225 C N 1.918 121.143 119.300 -0.124 0.000 2.396 225 C HA -0.156 4.304 4.460 0.000 0.000 0.277 225 C C 1.956 176.975 174.990 0.048 0.000 1.231 225 C CA 1.525 60.508 59.018 -0.058 0.000 1.775 225 C CB -0.805 26.965 27.740 0.050 0.000 2.036 225 C HN 0.664 nan 8.230 nan 0.000 0.484 226 Q N 0.772 120.613 119.800 0.069 0.000 2.155 226 Q HA 0.345 4.685 4.340 0.000 0.000 0.273 226 Q C 0.008 176.073 176.000 0.108 0.000 0.857 226 Q CA 0.086 55.947 55.803 0.097 0.000 1.116 226 Q CB 1.078 29.860 28.738 0.073 0.000 1.209 226 Q HN 0.728 nan 8.270 nan 0.000 0.460 227 S N -0.371 115.408 115.700 0.132 0.000 2.823 227 S HA 0.651 5.121 4.470 0.000 0.000 0.316 227 S C -0.035 174.678 174.600 0.187 0.000 1.116 227 S CA -0.632 57.644 58.200 0.127 0.000 0.911 227 S CB 1.543 64.805 63.200 0.103 0.000 1.276 227 S HN 0.161 nan 8.310 nan 0.000 0.565 228 I N 0.996 121.633 120.570 0.111 0.000 2.406 228 I HA 0.348 4.518 4.170 0.000 0.000 0.290 228 I C -1.031 175.143 176.117 0.094 0.000 0.999 228 I CA -0.440 60.885 61.300 0.042 0.000 1.124 228 I CB 1.249 39.132 38.000 -0.195 0.000 1.289 228 I HN 0.489 nan 8.210 nan 0.000 0.441 229 C N 6.231 125.658 119.300 0.211 0.000 2.307 229 C HA 0.434 4.895 4.460 0.000 0.000 0.340 229 C C 0.327 175.441 174.990 0.207 0.000 1.275 229 C CA -0.788 58.376 59.018 0.243 0.000 1.811 229 C CB 0.211 28.160 27.740 0.349 0.000 2.372 229 C HN 0.664 nan 8.230 nan 0.000 0.531 230 K N 1.691 122.247 120.400 0.260 0.000 2.208 230 K HA 0.553 4.873 4.320 0.000 0.000 0.247 230 K C -1.378 175.493 176.600 0.450 0.000 0.953 230 K CA -0.586 55.861 56.287 0.266 0.000 0.837 230 K CB 2.078 34.636 32.500 0.097 0.000 1.131 230 K HN 0.646 nan 8.250 nan 0.000 0.431 231 Y N 1.732 122.150 120.300 0.198 0.000 2.391 231 Y HA 0.300 4.850 4.550 0.000 0.000 0.341 231 Y C -2.629 173.309 175.900 0.063 0.000 0.965 231 Y CA -2.643 55.583 58.100 0.211 0.000 1.067 231 Y CB 1.613 40.188 38.460 0.191 0.000 1.199 231 Y HN 0.401 nan 8.280 nan 0.000 0.450 232 P HA -0.099 nan 4.420 nan 0.000 0.259 232 P C -0.603 176.268 177.300 -0.715 0.000 1.163 232 P CA 0.686 63.351 63.100 -0.724 0.000 0.760 232 P CB 0.428 31.310 31.700 -1.362 0.000 0.762 233 D N 3.002 123.153 120.400 -0.415 0.000 2.551 233 D HA 0.008 4.649 4.640 0.000 0.000 0.223 233 D C 0.643 176.820 176.300 -0.206 0.000 1.144 233 D CA 0.012 53.873 54.000 -0.232 0.000 1.025 233 D CB -0.350 40.369 40.800 -0.135 0.000 1.085 233 D HN 0.332 nan 8.370 nan 0.000 0.506 234 Y N 1.025 121.260 120.300 -0.109 0.000 2.274 234 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 234 Y C 2.233 178.107 175.900 -0.043 0.000 1.145 234 Y CA 0.640 58.689 58.100 -0.085 0.000 1.203 234 Y CB 0.101 38.509 38.460 -0.086 0.000 0.984 234 Y HN 0.327 nan 8.280 nan 0.000 0.533 235 L N -0.422 120.884 121.223 0.139 0.000 2.005 235 L HA -0.250 4.091 4.340 0.000 0.000 0.207 235 L C 2.654 179.548 176.870 0.039 0.000 1.072 235 L CA 1.717 56.608 54.840 0.085 0.000 0.744 235 L CB -0.542 41.565 42.059 0.081 0.000 0.895 235 L HN 0.216 nan 8.230 nan 0.000 0.433 236 Q N 0.136 119.942 119.800 0.011 0.000 2.135 236 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 236 Q C 2.060 178.053 176.000 -0.013 0.000 0.981 236 Q CA 1.941 57.736 55.803 -0.012 0.000 0.856 236 Q CB -0.240 28.473 28.738 -0.041 0.000 0.902 236 Q HN 0.416 nan 8.270 nan 0.000 0.425 237 M N -0.539 119.048 119.600 -0.022 0.000 2.349 237 M HA -0.030 4.451 4.480 0.000 0.000 0.266 237 M C 2.036 178.345 176.300 0.015 0.000 1.076 237 M CA 1.084 56.373 55.300 -0.019 0.000 1.126 237 M CB 0.134 32.703 32.600 -0.052 0.000 1.392 237 M HN 0.182 nan 8.290 nan 0.000 0.440 238 S N 0.576 116.294 115.700 0.030 0.000 2.387 238 S HA -0.003 4.467 4.470 0.000 0.000 0.226 238 S C 2.037 176.647 174.600 0.017 0.000 1.026 238 S CA 1.155 59.373 58.200 0.030 0.000 0.972 238 S CB -0.155 63.066 63.200 0.034 0.000 0.814 238 S HN 0.542 nan 8.310 nan 0.000 0.477 239 A N 1.298 124.128 122.820 0.017 0.000 1.969 239 A HA -0.024 4.296 4.320 0.000 0.000 0.218 239 A C 0.895 178.488 177.584 0.015 0.000 1.169 239 A CA 0.597 52.641 52.037 0.012 0.000 0.635 239 A CB -0.670 18.336 19.000 0.011 0.000 0.810 239 A HN 0.465 nan 8.150 nan 0.000 0.445 240 D N 0.469 120.883 120.400 0.023 0.000 2.772 240 D HA -0.022 4.618 4.640 0.000 0.000 0.227 240 D C -0.742 175.590 176.300 0.054 0.000 1.114 240 D CA -0.272 53.755 54.000 0.045 0.000 0.832 240 D CB 0.789 41.626 40.800 0.061 0.000 1.154 240 D HN 0.201 nan 8.370 nan 0.000 0.514 241 P HA -0.211 nan 4.420 nan 0.000 0.215 241 P C 0.821 178.116 177.300 -0.009 0.000 1.153 241 P CA 1.502 64.567 63.100 -0.058 0.000 0.853 241 P CB -0.012 31.552 31.700 -0.227 0.000 0.788 242 Y N -0.395 120.024 120.300 0.199 0.000 2.347 242 Y HA 0.275 4.826 4.550 0.000 0.000 0.294 242 Y C 1.844 177.917 175.900 0.289 0.000 1.117 242 Y CA 0.899 59.157 58.100 0.263 0.000 1.184 242 Y CB -0.545 38.023 38.460 0.182 0.000 1.047 242 Y HN 0.040 nan 8.280 nan 0.000 0.546 243 G N 0.786 109.791 108.800 0.341 0.000 2.248 243 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 243 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 243 G C 0.071 175.135 174.900 0.273 0.000 1.082 243 G CA 0.486 45.737 45.100 0.253 0.000 0.863 243 G HN 0.355 nan 8.290 nan 0.000 0.495 244 D N -0.303 120.240 120.400 0.239 0.000 2.366 244 D HA 0.140 4.780 4.640 0.000 0.000 0.205 244 D C 2.335 178.631 176.300 -0.005 0.000 1.022 244 D CA 0.884 55.008 54.000 0.207 0.000 0.868 244 D CB 0.168 41.126 40.800 0.263 0.000 0.953 244 D HN 0.354 nan 8.370 nan 0.000 0.514 245 S N 0.400 116.090 115.700 -0.018 0.000 2.368 245 S HA -0.042 4.428 4.470 0.000 0.000 0.224 245 S C 1.043 175.528 174.600 -0.192 0.000 1.029 245 S CA 0.803 58.934 58.200 -0.115 0.000 0.988 245 S CB -0.029 63.125 63.200 -0.076 0.000 0.838 245 S HN 0.406 nan 8.310 nan 0.000 0.462 246 M N -0.439 119.071 119.600 -0.151 0.000 2.274 246 M HA 0.464 4.945 4.480 0.000 0.000 0.272 246 M C -1.328 174.967 176.300 -0.008 0.000 1.053 246 M CA -0.695 54.503 55.300 -0.170 0.000 0.978 246 M CB 1.073 33.639 32.600 -0.057 0.000 1.836 246 M HN 0.019 nan 8.290 nan 0.000 0.484 247 F N 1.255 121.308 119.950 0.172 0.000 2.735 247 F HA 0.744 5.271 4.527 0.000 0.000 0.304 247 F C -1.071 174.899 175.800 0.283 0.000 1.119 247 F CA -1.440 56.668 58.000 0.180 0.000 1.280 247 F CB -0.070 39.030 39.000 0.167 0.000 0.994 247 F HN 0.535 nan 8.300 nan 0.000 0.520 248 F N 1.719 121.842 119.950 0.288 0.000 2.652 248 F HA 0.526 5.053 4.527 0.000 0.000 0.320 248 F C -1.831 174.035 175.800 0.110 0.000 1.115 248 F CA -1.625 56.501 58.000 0.209 0.000 1.053 248 F CB 0.978 40.144 39.000 0.277 0.000 1.297 248 F HN 0.231 nan 8.300 nan 0.000 0.471 249 C N 7.475 126.399 119.300 -0.626 0.000 2.811 249 C HA 0.878 5.338 4.460 0.000 0.000 0.352 249 C C -2.434 172.247 174.990 -0.516 0.000 1.098 249 C CA -0.659 58.154 59.018 -0.341 0.000 1.295 249 C CB 0.683 28.388 27.740 -0.058 0.000 1.758 249 C HN 0.875 nan 8.230 nan 0.000 0.488 250 L N 5.979 126.995 121.223 -0.345 0.000 2.441 250 L HA 0.757 5.097 4.340 0.000 0.000 0.270 250 L C -0.038 176.744 176.870 -0.147 0.000 0.973 250 L CA -0.016 54.633 54.840 -0.317 0.000 0.842 250 L CB 1.564 43.382 42.059 -0.402 0.000 1.239 250 L HN 0.948 nan 8.230 nan 0.000 0.406 251 R N 2.608 123.017 120.500 -0.152 0.000 2.795 251 R HA 0.966 5.306 4.340 0.000 0.000 0.275 251 R C -0.900 175.352 176.300 -0.080 0.000 0.981 251 R CA -1.123 54.930 56.100 -0.078 0.000 0.917 251 R CB 2.296 32.538 30.300 -0.097 0.000 1.202 251 R HN 0.443 nan 8.270 nan 0.000 0.469 252 R N 1.235 121.717 120.500 -0.029 0.000 2.725 252 R HA 0.142 4.482 4.340 0.000 0.000 0.276 252 R C -1.727 174.590 176.300 0.029 0.000 1.189 252 R CA -0.335 55.752 56.100 -0.023 0.000 1.083 252 R CB 1.443 31.707 30.300 -0.060 0.000 1.262 252 R HN 1.002 nan 8.270 nan 0.000 0.415 253 E N 3.912 124.141 120.200 0.049 0.000 2.393 253 E HA 0.460 4.810 4.350 0.000 0.000 0.273 253 E C -1.657 174.980 176.600 0.062 0.000 0.918 253 E CA -1.020 55.427 56.400 0.078 0.000 0.773 253 E CB 2.743 32.515 29.700 0.120 0.000 1.275 253 E HN 0.602 nan 8.360 nan 0.000 0.451 254 Q N 1.357 121.200 119.800 0.071 0.000 2.468 254 Q HA 0.519 4.859 4.340 0.000 0.000 0.263 254 Q C -1.312 174.739 176.000 0.085 0.000 0.979 254 Q CA -1.115 54.731 55.803 0.073 0.000 0.932 254 Q CB 1.581 30.363 28.738 0.072 0.000 1.462 254 Q HN 0.606 nan 8.270 nan 0.000 0.403 255 L N -0.929 120.346 121.223 0.087 0.000 2.801 255 L HA 0.904 5.244 4.340 0.000 0.000 0.264 255 L C -1.553 175.403 176.870 0.143 0.000 1.086 255 L CA -1.077 53.807 54.840 0.073 0.000 0.920 255 L CB 0.773 42.827 42.059 -0.007 0.000 1.529 255 L HN 1.002 nan 8.230 nan 0.000 0.399 256 F N -1.154 118.793 119.950 -0.003 0.000 2.693 256 F HA 0.895 5.422 4.527 0.000 0.000 0.309 256 F C -0.956 174.834 175.800 -0.016 0.000 1.129 256 F CA -0.741 57.252 58.000 -0.012 0.000 0.948 256 F CB 1.086 40.078 39.000 -0.014 0.000 1.315 256 F HN 0.894 nan 8.300 nan 0.000 0.447 257 A N 3.144 126.044 122.820 0.133 0.000 2.350 257 A HA 0.548 4.868 4.320 0.000 0.000 0.293 257 A C 0.930 178.530 177.584 0.027 0.000 1.231 257 A CA -0.355 51.699 52.037 0.027 0.000 0.883 257 A CB 0.460 19.575 19.000 0.191 0.000 1.133 257 A HN 0.915 nan 8.150 nan 0.000 0.533 258 R N 1.869 122.199 120.500 -0.282 0.000 2.052 258 R HA 0.092 4.432 4.340 0.000 0.000 0.224 258 R C -0.012 176.002 176.300 -0.477 0.000 1.149 258 R CA 1.631 57.584 56.100 -0.246 0.000 0.962 258 R CB -0.254 29.917 30.300 -0.215 0.000 0.856 258 R HN 0.852 nan 8.270 nan 0.000 0.433 259 H N -2.276 116.531 119.070 -0.437 0.000 2.834 259 H HA 0.427 4.984 4.556 0.000 0.000 0.369 259 H C -1.202 173.745 175.328 -0.636 0.000 1.174 259 H CA -0.641 54.981 56.048 -0.710 0.000 1.165 259 H CB 1.663 30.860 29.762 -0.941 0.000 1.820 259 H HN -0.014 nan 8.280 nan 0.000 0.558 260 F N 1.805 121.422 119.950 -0.555 0.000 2.449 260 F HA 0.305 4.833 4.527 0.000 0.000 0.342 260 F C -0.718 174.946 175.800 -0.227 0.000 1.127 260 F CA -0.816 56.984 58.000 -0.334 0.000 0.975 260 F CB 1.341 40.269 39.000 -0.121 0.000 1.146 260 F HN 0.184 nan 8.300 nan 0.000 0.444 261 W N 1.332 122.852 121.300 0.368 0.000 2.992 261 W HA 0.345 5.005 4.660 0.000 0.000 0.342 261 W C -0.710 175.947 176.519 0.230 0.000 1.176 261 W CA -1.110 56.403 57.345 0.280 0.000 1.118 261 W CB 1.345 30.956 29.460 0.251 0.000 1.457 261 W HN 0.419 nan 8.180 nan 0.000 0.573 262 N N 0.598 119.540 118.700 0.404 0.000 2.482 262 N HA 0.454 5.194 4.740 0.000 0.000 0.279 262 N C -0.520 175.041 175.510 0.086 0.000 1.182 262 N CA -0.657 52.462 53.050 0.115 0.000 0.969 262 N CB 1.138 39.669 38.487 0.074 0.000 1.201 262 N HN -0.053 nan 8.380 nan 0.000 0.523 263 R N 0.778 121.263 120.500 -0.025 0.000 2.562 263 R HA 0.458 4.798 4.340 0.000 0.000 0.298 263 R C -0.858 175.411 176.300 -0.052 0.000 0.961 263 R CA -0.672 55.412 56.100 -0.027 0.000 0.881 263 R CB 1.516 31.792 30.300 -0.039 0.000 1.159 263 R HN 0.577 nan 8.270 nan 0.000 0.450 264 A N 0.965 123.754 122.820 -0.051 0.000 2.388 264 A HA 0.690 5.010 4.320 0.000 0.000 0.257 264 A C 0.457 178.007 177.584 -0.056 0.000 1.095 264 A CA 0.631 52.637 52.037 -0.052 0.000 0.791 264 A CB 0.465 19.434 19.000 -0.051 0.000 1.029 264 A HN 0.848 nan 8.150 nan 0.000 0.489 265 G N -0.040 108.729 108.800 -0.051 0.000 2.355 265 G HA2 0.464 4.424 3.960 0.000 0.000 0.619 265 G HA3 0.464 4.424 3.960 0.000 0.000 0.619 265 G C -0.276 174.597 174.900 -0.044 0.000 1.337 265 G CA -0.158 44.913 45.100 -0.047 0.000 0.993 265 G HN 1.927 nan 8.290 nan 0.000 0.599 266 T N -0.808 113.723 114.554 -0.038 0.000 2.909 266 T HA 0.626 4.976 4.350 0.000 0.000 0.289 266 T C 0.805 175.484 174.700 -0.036 0.000 1.005 266 T CA -0.651 61.428 62.100 -0.034 0.000 1.084 266 T CB 1.070 69.922 68.868 -0.026 0.000 0.975 266 T HN 0.599 nan 8.240 nan 0.000 0.509 267 M N 2.985 122.563 119.600 -0.036 0.000 2.200 267 M HA 0.279 4.759 4.480 0.000 0.000 0.355 267 M C 1.564 177.849 176.300 -0.025 0.000 1.283 267 M CA -0.429 54.848 55.300 -0.037 0.000 1.124 267 M CB 0.666 33.242 32.600 -0.040 0.000 1.625 267 M HN 1.063 nan 8.290 nan 0.000 0.463 268 G N 2.741 111.526 108.800 -0.025 0.000 2.439 268 G HA2 -0.038 3.923 3.960 0.000 0.000 0.212 268 G HA3 -0.038 3.923 3.960 0.000 0.000 0.212 268 G C 0.160 175.052 174.900 -0.013 0.000 1.199 268 G CA 0.038 45.126 45.100 -0.019 0.000 0.807 268 G HN 0.641 nan 8.290 nan 0.000 0.537 269 D N 1.484 121.876 120.400 -0.013 0.000 2.312 269 D HA 0.318 4.958 4.640 0.000 0.000 0.252 269 D C -0.033 176.269 176.300 0.002 0.000 1.150 269 D CA 0.296 54.292 54.000 -0.005 0.000 0.870 269 D CB 1.362 42.158 40.800 -0.006 0.000 1.153 269 D HN -0.037 nan 8.370 nan 0.000 0.457 270 T N 0.889 115.451 114.554 0.012 0.000 2.897 270 T HA 0.202 4.552 4.350 0.000 0.000 0.294 270 T C 0.603 175.331 174.700 0.047 0.000 1.004 270 T CA -0.656 61.459 62.100 0.025 0.000 1.106 270 T CB 1.270 70.156 68.868 0.030 0.000 0.949 270 T HN 0.019 nan 8.240 nan 0.000 0.520 271 V N 5.817 125.771 119.914 0.068 0.000 2.439 271 V HA 0.158 4.278 4.120 0.000 0.000 0.271 271 V C -1.780 174.421 176.094 0.178 0.000 1.040 271 V CA -1.527 60.836 62.300 0.105 0.000 1.002 271 V CB 0.006 31.876 31.823 0.078 0.000 1.000 271 V HN 0.757 nan 8.190 nan 0.000 0.477 272 P HA -0.011 nan 4.420 nan 0.000 0.266 272 P C 0.759 178.125 177.300 0.111 0.000 1.186 272 P CA 0.143 63.300 63.100 0.095 0.000 0.767 272 P CB 0.457 32.197 31.700 0.066 0.000 0.820 273 Q N 1.010 120.799 119.800 -0.018 0.000 2.311 273 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 273 Q C 1.642 177.467 176.000 -0.293 0.000 0.954 273 Q CA 1.444 57.100 55.803 -0.244 0.000 0.885 273 Q CB -0.212 28.413 28.738 -0.188 0.000 0.963 273 Q HN 0.598 nan 8.270 nan 0.000 0.471 274 S N -0.365 115.268 115.700 -0.112 0.000 2.555 274 S HA 0.020 4.490 4.470 0.000 0.000 0.230 274 S C 1.591 176.171 174.600 -0.034 0.000 0.978 274 S CA 0.350 58.504 58.200 -0.077 0.000 0.934 274 S CB -0.140 63.040 63.200 -0.034 0.000 0.766 274 S HN 0.285 nan 8.310 nan 0.000 0.533 275 L N 0.615 121.854 121.223 0.027 0.000 2.628 275 L HA 0.399 4.739 4.340 0.000 0.000 0.229 275 L C 0.160 177.185 176.870 0.257 0.000 1.137 275 L CA -0.379 54.542 54.840 0.136 0.000 0.909 275 L CB -0.336 41.831 42.059 0.181 0.000 1.137 275 L HN 0.603 nan 8.230 nan 0.000 0.470 276 Y N -3.014 117.293 120.300 0.012 0.000 2.895 276 Y HA 0.589 5.139 4.550 0.000 0.000 0.339 276 Y C -1.343 174.564 175.900 0.012 0.000 1.363 276 Y CA -1.571 56.538 58.100 0.014 0.000 1.085 276 Y CB 1.031 39.502 38.460 0.019 0.000 1.500 276 Y HN -0.280 nan 8.280 nan 0.000 0.442 277 I N 2.630 123.312 120.570 0.186 0.000 2.447 277 I HA 0.323 4.493 4.170 0.000 0.000 0.287 277 I C -0.722 175.508 176.117 0.188 0.000 1.023 277 I CA -1.104 60.230 61.300 0.056 0.000 1.083 277 I CB 2.024 40.059 38.000 0.058 0.000 1.245 277 I HN 0.569 nan 8.210 nan 0.000 0.434 278 K N 3.617 124.077 120.400 0.101 0.000 2.440 278 K HA 0.270 4.590 4.320 0.000 0.000 0.270 278 K C 0.413 177.083 176.600 0.117 0.000 0.980 278 K CA 0.036 56.423 56.287 0.167 0.000 0.953 278 K CB 0.781 33.332 32.500 0.085 0.000 0.925 278 K HN 0.824 nan 8.250 nan 0.000 0.497 279 G N 0.195 109.061 108.800 0.109 0.000 3.175 279 G HA2 0.507 4.468 3.960 0.000 0.000 0.255 279 G HA3 0.507 4.468 3.960 0.000 0.000 0.255 279 G C -0.886 174.047 174.900 0.055 0.000 1.352 279 G CA -0.517 44.625 45.100 0.071 0.000 1.037 279 G HN 0.583 nan 8.290 nan 0.000 0.556 280 T N -3.397 111.182 114.554 0.041 0.000 2.908 280 T HA 0.706 5.056 4.350 0.000 0.000 0.290 280 T C 0.842 175.559 174.700 0.028 0.000 1.034 280 T CA 0.693 62.813 62.100 0.032 0.000 1.010 280 T CB 1.345 70.228 68.868 0.026 0.000 1.068 280 T HN 2.447 nan 8.240 nan 0.000 0.481 281 G N 2.549 111.364 108.800 0.024 0.000 2.547 281 G HA2 -0.323 3.637 3.960 0.000 0.000 0.271 281 G HA3 -0.323 3.637 3.960 0.000 0.000 0.271 281 G C 0.940 175.853 174.900 0.021 0.000 1.209 281 G CA 0.753 45.865 45.100 0.021 0.000 0.959 281 G HN 1.652 nan 8.290 nan 0.000 0.563 282 M N -0.505 119.105 119.600 0.018 0.000 2.446 282 M HA 0.218 4.698 4.480 0.000 0.000 0.263 282 M C 2.013 178.323 176.300 0.015 0.000 1.066 282 M CA 2.216 57.525 55.300 0.015 0.000 1.087 282 M CB -0.116 32.492 32.600 0.013 0.000 1.406 282 M HN 0.355 nan 8.290 nan 0.000 0.459 283 R N 0.510 121.023 120.500 0.022 0.000 2.356 283 R HA 0.302 4.642 4.340 0.000 0.000 0.234 283 R C 1.795 178.123 176.300 0.047 0.000 0.929 283 R CA 0.367 56.483 56.100 0.027 0.000 1.084 283 R CB 0.066 30.385 30.300 0.031 0.000 1.105 283 R HN 0.562 nan 8.270 nan 0.000 0.515 284 A N -0.185 122.663 122.820 0.047 0.000 2.072 284 A HA 0.046 4.366 4.320 0.000 0.000 0.216 284 A C 0.873 178.512 177.584 0.091 0.000 1.156 284 A CA 0.658 52.735 52.037 0.067 0.000 0.701 284 A CB 0.349 19.378 19.000 0.047 0.000 0.816 284 A HN 0.142 nan 8.150 nan 0.000 0.458 285 S N 0.468 116.200 115.700 0.053 0.000 2.557 285 S HA 0.560 5.030 4.470 0.000 0.000 0.291 285 S C -3.034 171.546 174.600 -0.034 0.000 1.116 285 S CA -1.576 56.648 58.200 0.041 0.000 0.992 285 S CB 1.354 64.573 63.200 0.032 0.000 1.028 285 S HN 0.177 nan 8.310 nan 0.000 0.484 286 P HA 0.238 nan 4.420 nan 0.000 0.268 286 P C 0.519 177.758 177.300 -0.103 0.000 1.205 286 P CA -0.100 62.880 63.100 -0.199 0.000 0.771 286 P CB 0.307 31.806 31.700 -0.335 0.000 0.858 287 G N 1.359 110.108 108.800 -0.084 0.000 2.546 287 G HA2 0.190 4.151 3.960 0.000 0.000 0.239 287 G HA3 0.190 4.151 3.960 0.000 0.000 0.239 287 G C -0.240 174.610 174.900 -0.083 0.000 1.476 287 G CA -0.442 44.622 45.100 -0.059 0.000 1.064 287 G HN 0.586 nan 8.290 nan 0.000 0.561 288 S N -2.056 113.587 115.700 -0.095 0.000 2.549 288 S HA 0.165 4.636 4.470 0.000 0.000 0.283 288 S C 0.298 174.729 174.600 -0.283 0.000 1.320 288 S CA -0.522 57.583 58.200 -0.158 0.000 1.058 288 S CB 0.135 63.241 63.200 -0.157 0.000 0.882 288 S HN 0.489 nan 8.310 nan 0.000 0.498 289 C N 5.318 124.442 119.300 -0.294 0.000 2.859 289 C HA 0.391 4.851 4.460 0.000 0.000 0.256 289 C C -0.477 174.264 174.990 -0.414 0.000 1.660 289 C CA -0.562 58.237 59.018 -0.365 0.000 1.755 289 C CB -1.052 26.640 27.740 -0.079 0.000 3.127 289 C HN 0.658 nan 8.230 nan 0.000 0.494 290 V N 1.808 121.416 119.914 -0.509 0.000 2.326 290 V HA 0.437 4.557 4.120 0.000 0.000 0.281 290 V C -0.819 175.081 176.094 -0.323 0.000 1.015 290 V CA -0.403 61.739 62.300 -0.264 0.000 0.823 290 V CB 0.328 32.074 31.823 -0.128 0.000 1.009 290 V HN 0.390 nan 8.190 nan 0.000 0.436 291 Y N 2.141 122.462 120.300 0.035 0.000 2.487 291 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 291 Y C 0.548 176.488 175.900 0.066 0.000 1.076 291 Y CA -0.783 57.353 58.100 0.059 0.000 1.115 291 Y CB 2.339 40.801 38.460 0.004 0.000 1.235 291 Y HN 0.654 nan 8.280 nan 0.000 0.468 292 S N 1.726 117.594 115.700 0.281 0.000 2.562 292 S HA 0.572 5.042 4.470 0.000 0.000 0.274 292 S C -3.451 171.291 174.600 0.236 0.000 1.160 292 S CA -1.480 56.852 58.200 0.221 0.000 0.933 292 S CB 2.483 65.838 63.200 0.258 0.000 1.100 292 S HN 0.370 nan 8.310 nan 0.000 0.468 293 P HA 0.388 nan 4.420 nan 0.000 0.290 293 P C -0.217 177.049 177.300 -0.058 0.000 1.275 293 P CA -0.429 62.675 63.100 0.006 0.000 0.841 293 P CB 1.512 33.191 31.700 -0.035 0.000 1.042 294 S N 3.781 119.395 115.700 -0.143 0.000 2.510 294 S HA 0.320 4.790 4.470 0.000 0.000 0.279 294 S C -1.899 172.591 174.600 -0.183 0.000 1.284 294 S CA -0.881 57.285 58.200 -0.057 0.000 1.059 294 S CB -0.308 62.861 63.200 -0.052 0.000 0.901 294 S HN 0.349 nan 8.310 nan 0.000 0.491 295 P HA 0.453 nan 4.420 nan 0.000 0.289 295 P C -0.560 176.571 177.300 -0.282 0.000 1.299 295 P CA -0.611 62.329 63.100 -0.267 0.000 0.766 295 P CB 0.945 32.500 31.700 -0.241 0.000 1.226 296 S N -1.857 113.618 115.700 -0.374 0.000 2.639 296 S HA 0.471 4.941 4.470 0.000 0.000 0.319 296 S C -0.755 173.672 174.600 -0.288 0.000 0.991 296 S CA -0.596 57.386 58.200 -0.363 0.000 0.858 296 S CB -0.362 62.458 63.200 -0.633 0.000 1.068 296 S HN 0.677 nan 8.310 nan 0.000 0.458 297 G N 2.470 111.255 108.800 -0.025 0.000 2.395 297 G HA2 0.522 4.482 3.960 0.000 0.000 0.283 297 G HA3 0.522 4.482 3.960 0.000 0.000 0.283 297 G C 0.624 175.635 174.900 0.185 0.000 1.178 297 G CA 0.077 45.233 45.100 0.094 0.000 0.837 297 G HN 0.798 nan 8.290 nan 0.000 0.518 298 S N 0.984 116.852 115.700 0.280 0.000 2.240 298 S HA 0.208 4.678 4.470 0.000 0.000 0.154 298 S C 1.083 175.779 174.600 0.162 0.000 1.332 298 S CA -0.286 58.098 58.200 0.307 0.000 2.219 298 S CB -0.359 62.967 63.200 0.210 0.000 0.433 298 S HN 0.410 nan 8.310 nan 0.000 0.355 299 I N 1.517 122.149 120.570 0.104 0.000 2.588 299 I HA 0.222 4.392 4.170 0.000 0.000 0.283 299 I C -0.218 175.938 176.117 0.065 0.000 1.119 299 I CA -0.095 61.246 61.300 0.068 0.000 1.419 299 I CB 1.274 39.297 38.000 0.039 0.000 1.394 299 I HN 0.144 nan 8.210 nan 0.000 0.562 300 V N 6.416 126.365 119.914 0.059 0.000 2.398 300 V HA 0.569 4.689 4.120 0.000 0.000 0.286 300 V C -0.177 175.940 176.094 0.038 0.000 1.026 300 V CA 0.103 62.434 62.300 0.052 0.000 0.868 300 V CB 1.681 33.540 31.823 0.060 0.000 0.982 300 V HN 0.861 nan 8.190 nan 0.000 0.443 301 T N 2.974 117.546 114.554 0.030 0.000 2.916 301 T HA 0.427 4.777 4.350 0.000 0.000 0.292 301 T C 0.961 175.670 174.700 0.016 0.000 1.064 301 T CA 0.110 62.222 62.100 0.020 0.000 1.011 301 T CB 1.900 70.777 68.868 0.014 0.000 1.152 301 T HN 1.065 nan 8.240 nan 0.000 0.510 302 S N 1.152 116.859 115.700 0.012 0.000 2.593 302 S HA 0.078 4.548 4.470 0.000 0.000 0.217 302 S C 0.996 175.598 174.600 0.002 0.000 0.966 302 S CA 0.049 58.255 58.200 0.009 0.000 0.914 302 S CB -0.119 63.085 63.200 0.008 0.000 0.776 302 S HN 0.707 nan 8.310 nan 0.000 0.523 303 D N 2.789 123.190 120.400 0.002 0.000 2.149 303 D HA -0.035 4.606 4.640 0.000 0.000 0.201 303 D C 1.579 177.875 176.300 -0.006 0.000 0.972 303 D CA 1.495 55.494 54.000 -0.002 0.000 0.835 303 D CB -0.143 40.657 40.800 -0.001 0.000 0.966 303 D HN 0.643 nan 8.370 nan 0.000 0.476 304 S N -0.022 115.673 115.700 -0.008 0.000 2.573 304 S HA 0.151 4.621 4.470 0.000 0.000 0.244 304 S C 0.483 175.061 174.600 -0.037 0.000 0.984 304 S CA -0.607 57.582 58.200 -0.019 0.000 1.001 304 S CB 0.451 63.644 63.200 -0.012 0.000 0.788 304 S HN -0.133 nan 8.310 nan 0.000 0.456 305 Q N 1.077 120.858 119.800 -0.032 0.000 2.313 305 Q HA 0.413 4.753 4.340 0.000 0.000 0.266 305 Q C 0.556 176.493 176.000 -0.104 0.000 0.989 305 Q CA -0.314 55.458 55.803 -0.052 0.000 0.890 305 Q CB 1.068 29.803 28.738 -0.004 0.000 1.200 305 Q HN 0.393 nan 8.270 nan 0.000 0.396 306 L N 3.883 124.941 121.223 -0.275 0.000 2.249 306 L HA 0.291 4.631 4.340 0.000 0.000 0.207 306 L C -0.081 176.628 176.870 -0.269 0.000 1.090 306 L CA 1.042 55.647 54.840 -0.393 0.000 0.802 306 L CB 0.013 41.612 42.059 -0.766 0.000 0.947 306 L HN 0.660 nan 8.230 nan 0.000 0.453 307 F N -0.675 119.373 119.950 0.164 0.000 2.377 307 F HA 0.250 4.777 4.527 0.000 0.000 0.335 307 F C 1.419 177.237 175.800 0.029 0.000 1.099 307 F CA -0.558 57.542 58.000 0.167 0.000 1.072 307 F CB 0.064 39.118 39.000 0.089 0.000 1.417 307 F HN -0.080 nan 8.300 nan 0.000 0.495 308 N N -0.502 118.322 118.700 0.207 0.000 2.782 308 N HA -0.209 4.531 4.740 0.000 0.000 0.251 308 N C -1.297 174.147 175.510 -0.109 0.000 1.101 308 N CA 0.485 53.539 53.050 0.008 0.000 0.764 308 N CB -0.766 37.735 38.487 0.023 0.000 1.122 308 N HN 0.414 nan 8.380 nan 0.000 0.561 309 K N 0.123 120.373 120.400 -0.250 0.000 2.385 309 K HA 0.516 4.836 4.320 0.000 0.000 0.248 309 K C -2.754 173.284 176.600 -0.936 0.000 0.955 309 K CA -1.662 54.330 56.287 -0.492 0.000 0.816 309 K CB 2.476 34.694 32.500 -0.470 0.000 1.250 309 K HN -0.160 nan 8.250 nan 0.000 0.434 310 P HA 0.216 nan 4.420 nan 0.000 0.286 310 P C -1.540 175.004 177.300 -1.261 0.000 1.261 310 P CA -0.401 62.082 63.100 -1.027 0.000 0.821 310 P CB 0.483 31.652 31.700 -0.884 0.000 1.013 311 Y N 0.104 119.976 120.300 -0.713 0.000 2.386 311 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 311 Y C -0.542 174.983 175.900 -0.624 0.000 1.002 311 Y CA -0.707 57.089 58.100 -0.507 0.000 1.068 311 Y CB 1.102 39.567 38.460 0.009 0.000 1.203 311 Y HN 0.343 nan 8.280 nan 0.000 0.443 312 W N 4.705 126.110 121.300 0.176 0.000 2.469 312 W HA 0.742 5.402 4.660 0.000 0.000 0.320 312 W C -0.826 175.814 176.519 0.203 0.000 1.086 312 W CA -1.081 56.333 57.345 0.115 0.000 1.211 312 W CB 1.148 30.670 29.460 0.104 0.000 1.298 312 W HN 0.378 nan 8.180 nan 0.000 0.525 313 L N 2.267 123.685 121.223 0.325 0.000 2.296 313 L HA 0.527 4.867 4.340 0.000 0.000 0.286 313 L C 0.792 177.860 176.870 0.331 0.000 1.023 313 L CA -0.793 54.251 54.840 0.340 0.000 0.812 313 L CB 1.004 43.149 42.059 0.143 0.000 1.223 313 L HN 0.624 nan 8.230 nan 0.000 0.421 314 H N 1.239 120.417 119.070 0.181 0.000 2.800 314 H HA 0.408 4.964 4.556 0.000 0.000 0.257 314 H C -0.430 174.965 175.328 0.113 0.000 0.967 314 H CA -0.397 55.738 56.048 0.146 0.000 1.192 314 H CB 0.616 30.466 29.762 0.146 0.000 1.441 314 H HN 0.564 nan 8.280 nan 0.000 0.461 315 K N 1.028 121.122 120.400 -0.509 0.000 2.619 315 K HA 0.595 4.915 4.320 0.000 0.000 0.251 315 K C -0.822 175.668 176.600 -0.183 0.000 0.987 315 K CA -0.301 55.825 56.287 -0.268 0.000 0.844 315 K CB 3.192 35.557 32.500 -0.226 0.000 1.237 315 K HN 0.306 nan 8.250 nan 0.000 0.447 316 A N 1.649 124.443 122.820 -0.042 0.000 2.409 316 A HA -0.005 4.315 4.320 0.000 0.000 0.246 316 A C 1.262 178.883 177.584 0.061 0.000 1.099 316 A CA 0.301 52.376 52.037 0.063 0.000 0.789 316 A CB 0.255 19.329 19.000 0.123 0.000 1.053 316 A HN 0.882 nan 8.150 nan 0.000 0.503 317 Q N 0.118 119.984 119.800 0.110 0.000 2.137 317 Q HA 0.233 4.573 4.340 0.000 0.000 0.198 317 Q C 0.940 176.956 176.000 0.025 0.000 0.960 317 Q CA 1.444 57.282 55.803 0.058 0.000 0.847 317 Q CB -0.621 28.153 28.738 0.060 0.000 0.915 317 Q HN 0.796 nan 8.270 nan 0.000 0.448 318 G N -0.949 107.892 108.800 0.067 0.000 2.606 318 G HA2 0.253 4.213 3.960 0.000 0.000 0.262 318 G HA3 0.253 4.213 3.960 0.000 0.000 0.262 318 G C -0.376 174.528 174.900 0.006 0.000 1.394 318 G CA -0.228 44.868 45.100 -0.007 0.000 1.044 318 G HN 0.403 nan 8.290 nan 0.000 0.553 319 H N -0.986 118.201 119.070 0.195 0.000 2.470 319 H HA 0.054 4.610 4.556 0.000 0.000 0.289 319 H C 0.877 176.367 175.328 0.269 0.000 1.033 319 H CA 0.286 56.467 56.048 0.222 0.000 1.331 319 H CB 0.356 30.274 29.762 0.259 0.000 1.414 319 H HN 0.205 nan 8.280 nan 0.000 0.545 320 N N 1.649 120.607 118.700 0.430 0.000 2.401 320 N HA -0.078 4.662 4.740 0.000 0.000 0.255 320 N C -0.702 174.960 175.510 0.254 0.000 1.110 320 N CA 0.043 53.333 53.050 0.401 0.000 0.949 320 N CB 0.282 39.086 38.487 0.527 0.000 1.110 320 N HN 0.237 nan 8.380 nan 0.000 0.490 321 N N 3.053 121.806 118.700 0.088 0.000 3.324 321 N HA 0.142 4.882 4.740 0.000 0.000 0.302 321 N C 0.571 175.909 175.510 -0.287 0.000 1.360 321 N CA 0.348 53.371 53.050 -0.046 0.000 1.190 321 N CB -0.633 37.846 38.487 -0.013 0.000 1.462 321 N HN 0.822 nan 8.380 nan 0.000 0.532 322 G N 0.174 108.549 108.800 -0.709 0.000 2.143 322 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 322 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 322 G C -0.002 174.586 174.900 -0.519 0.000 0.981 322 G CA 0.196 44.567 45.100 -1.214 0.000 0.665 322 G HN 0.340 nan 8.290 nan 0.000 0.528 323 V N 1.074 120.790 119.914 -0.331 0.000 2.439 323 V HA 0.229 4.349 4.120 0.000 0.000 0.271 323 V C 1.216 177.091 176.094 -0.365 0.000 1.040 323 V CA 0.057 62.111 62.300 -0.410 0.000 1.002 323 V CB 0.973 32.370 31.823 -0.709 0.000 1.000 323 V HN 0.441 nan 8.190 nan 0.000 0.477 324 C N 5.931 125.110 119.300 -0.203 0.000 2.298 324 C HA 0.263 4.723 4.460 0.000 0.000 0.451 324 C C 0.481 175.488 174.990 0.027 0.000 1.028 324 C CA -1.425 57.592 59.018 -0.001 0.000 1.324 324 C CB -1.907 25.884 27.740 0.084 0.000 1.534 324 C HN 0.864 nan 8.230 nan 0.000 0.528 325 W N 1.965 123.418 121.300 0.255 0.000 2.314 325 W HA 0.175 4.835 4.660 0.000 0.000 0.339 325 W C 1.222 177.939 176.519 0.331 0.000 1.293 325 W CA 0.300 57.800 57.345 0.259 0.000 1.288 325 W CB -0.200 29.423 29.460 0.272 0.000 1.186 325 W HN 0.793 nan 8.180 nan 0.000 0.566 326 H N 0.175 119.422 119.070 0.294 0.000 3.415 326 H HA -0.276 4.280 4.556 0.000 0.000 0.213 326 H C 0.546 175.938 175.328 0.106 0.000 1.091 326 H CA 1.255 57.391 56.048 0.147 0.000 1.182 326 H CB -1.875 27.964 29.762 0.129 0.000 1.160 326 H HN 0.593 nan 8.280 nan 0.000 0.319 327 N N -0.547 118.288 118.700 0.225 0.000 2.754 327 N HA -0.208 4.532 4.740 0.000 0.000 0.248 327 N C -0.157 175.359 175.510 0.010 0.000 1.093 327 N CA 1.372 54.484 53.050 0.102 0.000 0.699 327 N CB -0.884 37.643 38.487 0.067 0.000 1.016 327 N HN 0.720 nan 8.380 nan 0.000 0.552 328 Q N -0.172 119.657 119.800 0.049 0.000 2.416 328 Q HA 0.817 5.158 4.340 0.000 0.000 0.279 328 Q C -0.698 175.265 176.000 -0.061 0.000 1.101 328 Q CA -0.797 54.967 55.803 -0.066 0.000 0.830 328 Q CB 2.553 31.285 28.738 -0.010 0.000 1.402 328 Q HN 0.347 nan 8.270 nan 0.000 0.445 329 L N 1.249 122.339 121.223 -0.223 0.000 2.588 329 L HA 0.484 4.824 4.340 0.000 0.000 0.263 329 L C -1.895 174.804 176.870 -0.285 0.000 0.935 329 L CA -0.498 54.287 54.840 -0.091 0.000 0.891 329 L CB 1.152 43.192 42.059 -0.032 0.000 1.318 329 L HN 0.541 nan 8.230 nan 0.000 0.409 330 F N 4.077 123.964 119.950 -0.106 0.000 2.422 330 F HA 0.593 5.120 4.527 0.000 0.000 0.333 330 F C 0.116 175.899 175.800 -0.029 0.000 1.095 330 F CA -0.608 57.303 58.000 -0.147 0.000 1.038 330 F CB 2.054 40.888 39.000 -0.277 0.000 1.156 330 F HN 0.045 nan 8.300 nan 0.000 0.483 331 V N 2.706 122.744 119.914 0.205 0.000 2.305 331 V HA 0.288 4.408 4.120 0.000 0.000 0.275 331 V C -0.446 175.800 176.094 0.254 0.000 1.020 331 V CA -0.604 61.846 62.300 0.250 0.000 0.811 331 V CB 1.161 33.148 31.823 0.273 0.000 1.031 331 V HN 0.803 nan 8.190 nan 0.000 0.439 332 T N 4.319 118.994 114.554 0.201 0.000 2.806 332 T HA 0.676 5.026 4.350 0.000 0.000 0.290 332 T C -0.294 174.549 174.700 0.238 0.000 0.966 332 T CA -0.373 61.841 62.100 0.190 0.000 1.060 332 T CB 1.786 70.736 68.868 0.138 0.000 0.927 332 T HN 0.294 nan 8.240 nan 0.000 0.485 333 V N 3.494 123.552 119.914 0.240 0.000 2.808 333 V HA 0.560 4.680 4.120 0.000 0.000 0.308 333 V C -0.816 175.414 176.094 0.226 0.000 1.099 333 V CA -0.720 61.728 62.300 0.246 0.000 0.920 333 V CB 2.391 34.336 31.823 0.204 0.000 1.014 333 V HN 0.727 nan 8.190 nan 0.000 0.425 334 V N 3.254 123.317 119.914 0.248 0.000 2.638 334 V HA 0.708 4.828 4.120 0.000 0.000 0.306 334 V C -1.332 174.922 176.094 0.267 0.000 1.052 334 V CA -0.432 61.955 62.300 0.145 0.000 0.885 334 V CB 2.140 33.949 31.823 -0.024 0.000 0.999 334 V HN 1.008 nan 8.190 nan 0.000 0.424 335 D N 2.117 122.634 120.400 0.196 0.000 2.452 335 D HA 0.284 4.924 4.640 0.000 0.000 0.226 335 D C 0.352 176.703 176.300 0.085 0.000 1.366 335 D CA 0.153 54.306 54.000 0.255 0.000 0.986 335 D CB 1.860 42.868 40.800 0.347 0.000 1.420 335 D HN 0.600 nan 8.370 nan 0.000 0.583 336 T N -0.432 114.134 114.554 0.020 0.000 3.134 336 T HA 0.080 4.430 4.350 0.000 0.000 0.260 336 T C 1.409 176.086 174.700 -0.038 0.000 1.027 336 T CA 0.547 62.552 62.100 -0.159 0.000 0.913 336 T CB -0.077 68.655 68.868 -0.227 0.000 1.046 336 T HN 0.321 nan 8.240 nan 0.000 0.553 337 T N -0.182 114.400 114.554 0.046 0.000 3.160 337 T HA 0.212 4.562 4.350 0.000 0.000 0.257 337 T C 0.827 175.558 174.700 0.053 0.000 1.147 337 T CA -0.233 61.904 62.100 0.061 0.000 1.064 337 T CB -0.311 68.606 68.868 0.081 0.000 0.949 337 T HN 0.405 nan 8.240 nan 0.000 0.526 338 R N 1.439 121.966 120.500 0.045 0.000 2.629 338 R HA 0.348 4.688 4.340 0.000 0.000 0.275 338 R C -0.204 176.158 176.300 0.105 0.000 1.719 338 R CA -0.126 56.011 56.100 0.062 0.000 1.472 338 R CB 1.108 31.432 30.300 0.041 0.000 1.237 338 R HN 0.367 nan 8.270 nan 0.000 0.589 339 S N -1.371 114.366 115.700 0.061 0.000 2.751 339 S HA 0.044 4.514 4.470 0.000 0.000 0.247 339 S C 0.336 174.932 174.600 -0.007 0.000 1.103 339 S CA -0.709 57.483 58.200 -0.015 0.000 1.090 339 S CB 0.401 63.531 63.200 -0.117 0.000 0.928 339 S HN 0.310 nan 8.310 nan 0.000 0.502 340 T N 1.433 116.043 114.554 0.092 0.000 2.799 340 T HA 0.287 4.637 4.350 0.000 0.000 0.296 340 T C -0.184 174.584 174.700 0.113 0.000 0.947 340 T CA -0.430 61.717 62.100 0.078 0.000 1.141 340 T CB -0.117 68.796 68.868 0.074 0.000 0.891 340 T HN 0.424 nan 8.240 nan 0.000 0.533 341 N N 2.825 121.559 118.700 0.056 0.000 2.414 341 N HA 0.304 5.044 4.740 0.000 0.000 0.256 341 N C -0.121 175.421 175.510 0.053 0.000 1.029 341 N CA -0.664 52.424 53.050 0.063 0.000 0.948 341 N CB 0.719 39.200 38.487 -0.010 0.000 1.102 341 N HN 0.515 nan 8.380 nan 0.000 0.496 342 L N 1.845 123.106 121.223 0.063 0.000 2.485 342 L HA 0.110 4.450 4.340 0.000 0.000 0.275 342 L C 0.573 177.457 176.870 0.023 0.000 1.207 342 L CA 0.274 55.137 54.840 0.038 0.000 0.855 342 L CB 0.195 42.273 42.059 0.031 0.000 1.114 342 L HN 0.449 nan 8.230 nan 0.000 0.485 343 T N 4.425 118.996 114.554 0.028 0.000 2.779 343 T HA 0.619 4.969 4.350 0.000 0.000 0.280 343 T C -0.211 174.521 174.700 0.054 0.000 0.987 343 T CA -0.262 61.860 62.100 0.036 0.000 0.966 343 T CB 0.979 69.865 68.868 0.031 0.000 0.933 343 T HN 0.288 nan 8.240 nan 0.000 0.442 344 I N 3.579 124.202 120.570 0.088 0.000 2.466 344 I HA 0.517 4.687 4.170 0.000 0.000 0.289 344 I C -0.236 175.993 176.117 0.188 0.000 1.026 344 I CA -0.782 60.575 61.300 0.096 0.000 1.078 344 I CB 1.438 39.466 38.000 0.047 0.000 1.249 344 I HN 0.757 nan 8.210 nan 0.000 0.429 345 C N 4.073 123.478 119.300 0.175 0.000 2.535 345 C HA 0.960 5.420 4.460 0.000 0.000 0.319 345 C C -0.090 175.051 174.990 0.251 0.000 1.171 345 C CA -0.587 58.589 59.018 0.264 0.000 1.394 345 C CB 0.507 28.397 27.740 0.250 0.000 1.990 345 C HN 0.843 nan 8.230 nan 0.000 0.466 346 A N 3.077 126.051 122.820 0.257 0.000 2.340 346 A HA 0.917 5.237 4.320 0.000 0.000 0.331 346 A C 0.242 177.885 177.584 0.098 0.000 1.140 346 A CA -0.070 52.058 52.037 0.152 0.000 0.801 346 A CB 1.001 20.037 19.000 0.060 0.000 1.234 346 A HN 1.809 nan 8.150 nan 0.000 0.469 347 S N 0.714 116.357 115.700 -0.094 0.000 2.632 347 S HA 0.360 4.830 4.470 0.000 0.000 0.271 347 S C 0.850 175.307 174.600 -0.238 0.000 1.260 347 S CA 0.272 58.216 58.200 -0.427 0.000 1.010 347 S CB 0.957 63.725 63.200 -0.719 0.000 0.965 347 S HN 0.619 nan 8.310 nan 0.000 0.534 348 T N 1.184 115.578 114.554 -0.266 0.000 2.857 348 T HA -0.008 4.342 4.350 0.000 0.000 0.266 348 T C 0.699 175.315 174.700 -0.140 0.000 1.048 348 T CA 1.094 63.104 62.100 -0.150 0.000 1.139 348 T CB -0.199 68.592 68.868 -0.128 0.000 0.874 348 T HN 0.581 nan 8.240 nan 0.000 0.455 349 Q N 0.704 120.392 119.800 -0.187 0.000 2.260 349 Q HA 0.374 4.714 4.340 0.000 0.000 0.238 349 Q C 1.360 177.295 176.000 -0.109 0.000 0.948 349 Q CA -0.130 55.595 55.803 -0.129 0.000 0.895 349 Q CB 1.446 30.106 28.738 -0.131 0.000 1.218 349 Q HN 0.171 nan 8.270 nan 0.000 0.470 350 S N 1.249 116.907 115.700 -0.069 0.000 2.356 350 S HA -0.016 4.454 4.470 0.000 0.000 0.219 350 S C -0.796 173.780 174.600 -0.041 0.000 1.036 350 S CA 0.578 58.748 58.200 -0.050 0.000 0.965 350 S CB -0.818 62.362 63.200 -0.034 0.000 0.864 350 S HN 0.463 nan 8.310 nan 0.000 0.471 351 P HA 0.166 nan 4.420 nan 0.000 0.220 351 P C -0.278 177.013 177.300 -0.015 0.000 1.148 351 P CA 0.630 63.719 63.100 -0.018 0.000 0.803 351 P CB -0.041 31.651 31.700 -0.013 0.000 0.782 352 V N -1.238 118.652 119.914 -0.041 0.000 5.149 352 V HA -0.105 4.015 4.120 0.000 0.000 0.365 352 V C -2.037 174.069 176.094 0.019 0.000 0.607 352 V CA -0.864 61.415 62.300 -0.036 0.000 1.433 352 V CB -2.327 29.510 31.823 0.023 0.000 1.723 352 V HN 0.244 nan 8.190 nan 0.000 0.491 353 P HA 0.105 nan 4.420 nan 0.000 0.270 353 P C 1.168 178.521 177.300 0.088 0.000 1.216 353 P CA 0.865 63.988 63.100 0.038 0.000 0.788 353 P CB 0.687 32.399 31.700 0.020 0.000 0.883 354 G N -0.435 108.409 108.800 0.075 0.000 3.088 354 G HA2 0.017 3.977 3.960 0.000 0.000 0.212 354 G HA3 0.017 3.977 3.960 0.000 0.000 0.212 354 G C 0.481 175.443 174.900 0.104 0.000 1.173 354 G CA 0.222 45.373 45.100 0.086 0.000 0.779 354 G HN 0.520 nan 8.290 nan 0.000 0.540 355 Q N -0.098 119.772 119.800 0.116 0.000 2.330 355 Q HA 0.479 4.819 4.340 0.000 0.000 0.269 355 Q C -1.519 174.594 176.000 0.189 0.000 1.022 355 Q CA -1.033 54.847 55.803 0.129 0.000 0.796 355 Q CB 1.522 30.308 28.738 0.080 0.000 1.271 355 Q HN 0.254 nan 8.270 nan 0.000 0.450 356 Y N 3.109 123.468 120.300 0.098 0.000 2.359 356 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 356 Y C -0.978 175.001 175.900 0.132 0.000 1.058 356 Y CA 0.069 58.247 58.100 0.129 0.000 1.244 356 Y CB 0.919 39.395 38.460 0.027 0.000 1.187 356 Y HN 0.583 nan 8.280 nan 0.000 0.510 357 D N 4.993 125.129 120.400 -0.439 0.000 2.575 357 D HA 0.344 4.984 4.640 0.000 0.000 0.250 357 D C 0.452 176.472 176.300 -0.467 0.000 1.279 357 D CA 0.152 53.926 54.000 -0.377 0.000 0.925 357 D CB 1.620 42.355 40.800 -0.108 0.000 1.261 357 D HN 0.776 nan 8.370 nan 0.000 0.567 358 A N 2.806 125.272 122.820 -0.589 0.000 1.896 358 A HA -0.263 4.057 4.320 0.000 0.000 0.220 358 A C 2.047 179.634 177.584 0.005 0.000 1.206 358 A CA 2.981 54.859 52.037 -0.264 0.000 0.647 358 A CB -1.281 17.683 19.000 -0.061 0.000 0.828 358 A HN 0.709 nan 8.150 nan 0.000 0.455 359 T N -2.352 112.195 114.554 -0.012 0.000 2.849 359 T HA -0.167 4.183 4.350 0.000 0.000 0.270 359 T C 1.545 176.259 174.700 0.023 0.000 1.066 359 T CA 1.728 63.835 62.100 0.013 0.000 1.130 359 T CB -0.307 68.554 68.868 -0.011 0.000 0.864 359 T HN 0.475 nan 8.240 nan 0.000 0.481 360 K N -0.022 120.390 120.400 0.021 0.000 2.569 360 K HA 0.173 4.493 4.320 0.000 0.000 0.193 360 K C -0.974 175.449 176.600 -0.295 0.000 1.026 360 K CA -0.070 56.150 56.287 -0.112 0.000 1.093 360 K CB -0.114 32.297 32.500 -0.148 0.000 0.849 360 K HN 0.410 nan 8.250 nan 0.000 0.509 361 F N 0.134 120.062 119.950 -0.036 0.000 2.588 361 F HA 0.388 4.915 4.527 0.000 0.000 0.310 361 F C -0.258 175.561 175.800 0.030 0.000 1.082 361 F CA -0.923 57.087 58.000 0.017 0.000 0.929 361 F CB 1.731 40.752 39.000 0.036 0.000 1.254 361 F HN -0.394 nan 8.300 nan 0.000 0.455 362 K N 1.556 122.100 120.400 0.241 0.000 2.164 362 K HA 0.544 4.864 4.320 0.000 0.000 0.258 362 K C -1.132 175.586 176.600 0.196 0.000 0.951 362 K CA -1.085 55.295 56.287 0.155 0.000 0.844 362 K CB 2.042 34.656 32.500 0.191 0.000 1.099 362 K HN 0.472 nan 8.250 nan 0.000 0.435 363 Q N 2.076 121.861 119.800 -0.024 0.000 2.331 363 Q HA 0.348 4.688 4.340 0.000 0.000 0.267 363 Q C -1.808 174.115 176.000 -0.128 0.000 1.006 363 Q CA -0.438 55.392 55.803 0.044 0.000 0.818 363 Q CB 0.978 29.727 28.738 0.019 0.000 1.276 363 Q HN 0.374 nan 8.270 nan 0.000 0.450 364 Y N 0.053 120.361 120.300 0.015 0.000 2.509 364 Y HA 0.675 5.225 4.550 0.000 0.000 0.341 364 Y C -0.097 175.766 175.900 -0.061 0.000 1.038 364 Y CA -1.071 57.017 58.100 -0.021 0.000 1.089 364 Y CB 2.509 40.960 38.460 -0.015 0.000 1.241 364 Y HN 0.433 nan 8.280 nan 0.000 0.468 365 S N 2.648 118.353 115.700 0.009 0.000 2.552 365 S HA 0.693 5.163 4.470 0.000 0.000 0.314 365 S C -1.001 173.525 174.600 -0.122 0.000 1.099 365 S CA -0.703 57.431 58.200 -0.110 0.000 1.070 365 S CB 0.141 63.149 63.200 -0.320 0.000 0.998 365 S HN 0.465 nan 8.310 nan 0.000 0.474 366 R N 2.655 123.123 120.500 -0.053 0.000 2.686 366 R HA 0.407 4.747 4.340 0.000 0.000 0.286 366 R C -0.963 175.365 176.300 0.046 0.000 0.969 366 R CA -0.633 55.451 56.100 -0.027 0.000 0.898 366 R CB 1.307 31.600 30.300 -0.011 0.000 1.183 366 R HN 0.806 nan 8.270 nan 0.000 0.456 367 H N 1.383 120.418 119.070 -0.058 0.000 2.538 367 H HA 0.535 5.091 4.556 0.000 0.000 0.353 367 H C -0.972 174.363 175.328 0.011 0.000 1.109 367 H CA -0.742 55.295 56.048 -0.018 0.000 1.192 367 H CB 1.816 31.576 29.762 -0.004 0.000 1.555 367 H HN 0.157 nan 8.280 nan 0.000 0.518 368 V N 3.728 123.312 119.914 -0.551 0.000 2.732 368 V HA 0.228 4.348 4.120 0.000 0.000 0.310 368 V C -0.396 175.395 176.094 -0.504 0.000 1.053 368 V CA -0.567 61.516 62.300 -0.361 0.000 0.957 368 V CB 1.939 33.658 31.823 -0.174 0.000 1.018 368 V HN 0.760 nan 8.190 nan 0.000 0.452 369 E N 1.957 122.054 120.200 -0.170 0.000 2.292 369 E HA 0.479 4.829 4.350 0.000 0.000 0.272 369 E C -1.175 175.467 176.600 0.071 0.000 0.881 369 E CA -0.514 55.860 56.400 -0.045 0.000 0.754 369 E CB 1.880 31.678 29.700 0.163 0.000 1.201 369 E HN 0.742 nan 8.360 nan 0.000 0.425 370 E N 4.066 124.237 120.200 -0.048 0.000 2.216 370 E HA 0.327 4.677 4.350 0.000 0.000 0.260 370 E C -1.366 175.152 176.600 -0.136 0.000 0.880 370 E CA -0.519 55.880 56.400 -0.001 0.000 0.765 370 E CB 0.667 30.350 29.700 -0.029 0.000 1.174 370 E HN 0.434 nan 8.360 nan 0.000 0.417 371 Y N 1.702 121.959 120.300 -0.072 0.000 2.621 371 Y HA 0.468 5.018 4.550 0.000 0.000 0.334 371 Y C -0.234 175.528 175.900 -0.231 0.000 1.074 371 Y CA -0.701 57.284 58.100 -0.193 0.000 1.149 371 Y CB 1.818 40.096 38.460 -0.303 0.000 1.302 371 Y HN 0.482 nan 8.280 nan 0.000 0.501 372 D N 1.390 121.721 120.400 -0.116 0.000 2.591 372 D HA 0.236 4.876 4.640 0.000 0.000 0.222 372 D C -1.862 174.271 176.300 -0.279 0.000 1.360 372 D CA -0.201 53.696 54.000 -0.171 0.000 0.967 372 D CB 0.863 41.596 40.800 -0.113 0.000 1.456 372 D HN 0.519 nan 8.370 nan 0.000 0.588 373 L N 2.132 123.136 121.223 -0.364 0.000 2.343 373 L HA 0.536 4.876 4.340 0.000 0.000 0.275 373 L C 0.319 176.866 176.870 -0.539 0.000 1.056 373 L CA -0.645 53.887 54.840 -0.513 0.000 0.804 373 L CB 1.499 43.293 42.059 -0.442 0.000 1.203 373 L HN 0.322 nan 8.230 nan 0.000 0.440 374 Q N 2.370 121.605 119.800 -0.941 0.000 2.315 374 Q HA 0.637 4.978 4.340 0.000 0.000 0.273 374 Q C -1.736 173.559 176.000 -1.174 0.000 1.053 374 Q CA -0.522 54.813 55.803 -0.780 0.000 0.817 374 Q CB 2.940 31.399 28.738 -0.465 0.000 1.326 374 Q HN 0.362 nan 8.270 nan 0.000 0.423 375 F N 0.944 120.469 119.950 -0.709 0.000 2.643 375 F HA 0.606 5.133 4.527 0.000 0.000 0.314 375 F C -0.642 174.628 175.800 -0.883 0.000 1.096 375 F CA -1.039 56.463 58.000 -0.831 0.000 0.953 375 F CB 1.372 39.665 39.000 -1.178 0.000 1.345 375 F HN 0.261 nan 8.300 nan 0.000 0.468 376 I N 2.158 122.371 120.570 -0.594 0.000 2.447 376 I HA 0.346 4.516 4.170 0.000 0.000 0.287 376 I C -1.151 174.659 176.117 -0.512 0.000 1.023 376 I CA -0.946 60.053 61.300 -0.502 0.000 1.083 376 I CB 1.311 39.026 38.000 -0.476 0.000 1.245 376 I HN 0.426 nan 8.210 nan 0.000 0.434 377 F N 4.073 123.887 119.950 -0.226 0.000 2.450 377 F HA 0.445 4.973 4.527 0.000 0.000 0.332 377 F C 0.644 176.500 175.800 0.093 0.000 1.093 377 F CA -0.639 57.265 58.000 -0.160 0.000 1.003 377 F CB 1.730 40.416 39.000 -0.524 0.000 1.151 377 F HN 0.392 nan 8.300 nan 0.000 0.474 378 Q N 3.635 123.647 119.800 0.354 0.000 2.290 378 Q HA 0.430 4.770 4.340 0.000 0.000 0.259 378 Q C -1.248 174.927 176.000 0.291 0.000 0.941 378 Q CA -1.103 54.773 55.803 0.122 0.000 0.912 378 Q CB 1.664 30.370 28.738 -0.053 0.000 1.244 378 Q HN 0.714 nan 8.270 nan 0.000 0.441 379 L N 4.010 125.385 121.223 0.254 0.000 2.416 379 L HA 0.276 4.616 4.340 0.000 0.000 0.272 379 L C -1.301 175.490 176.870 -0.131 0.000 1.161 379 L CA 0.444 55.296 54.840 0.019 0.000 0.845 379 L CB 0.639 42.682 42.059 -0.026 0.000 1.119 379 L HN 0.834 nan 8.230 nan 0.000 0.464 380 C N 2.004 121.171 119.300 -0.222 0.000 2.994 380 C HA 0.780 5.240 4.460 0.000 0.000 0.304 380 C C -0.077 174.779 174.990 -0.223 0.000 1.273 380 C CA -0.562 58.353 59.018 -0.172 0.000 1.537 380 C CB 2.051 29.717 27.740 -0.124 0.000 2.001 380 C HN 0.888 nan 8.230 nan 0.000 0.471 381 T N -0.217 114.249 114.554 -0.147 0.000 2.829 381 T HA 0.780 5.130 4.350 0.000 0.000 0.280 381 T C -0.908 173.776 174.700 -0.028 0.000 0.999 381 T CA -0.382 61.647 62.100 -0.118 0.000 0.983 381 T CB 0.696 69.527 68.868 -0.061 0.000 0.968 381 T HN 0.509 nan 8.240 nan 0.000 0.446 382 I N 2.857 123.418 120.570 -0.014 0.000 2.362 382 I HA 0.263 4.433 4.170 0.000 0.000 0.289 382 I C 0.137 176.287 176.117 0.055 0.000 0.994 382 I CA -0.849 60.507 61.300 0.092 0.000 1.158 382 I CB 1.939 40.068 38.000 0.214 0.000 1.315 382 I HN 0.678 nan 8.210 nan 0.000 0.451 383 T N 7.488 122.092 114.554 0.083 0.000 2.723 383 T HA 0.349 4.699 4.350 0.000 0.000 0.297 383 T C 0.233 174.976 174.700 0.072 0.000 0.925 383 T CA -0.379 61.755 62.100 0.056 0.000 1.030 383 T CB 0.045 68.944 68.868 0.050 0.000 0.905 383 T HN 0.283 nan 8.240 nan 0.000 0.502 384 L N 5.014 126.266 121.223 0.049 0.000 2.433 384 L HA 0.304 4.644 4.340 0.000 0.000 0.275 384 L C 1.315 178.217 176.870 0.053 0.000 1.128 384 L CA -0.188 54.696 54.840 0.073 0.000 0.875 384 L CB -0.145 41.952 42.059 0.062 0.000 1.171 384 L HN 0.765 nan 8.230 nan 0.000 0.463 385 T N -0.529 114.059 114.554 0.057 0.000 2.693 385 T HA 0.642 4.992 4.350 0.000 0.000 0.278 385 T C 0.899 175.622 174.700 0.037 0.000 0.994 385 T CA -0.113 62.010 62.100 0.038 0.000 1.033 385 T CB 1.444 70.331 68.868 0.033 0.000 1.342 385 T HN 0.361 nan 8.240 nan 0.000 0.538 386 A N 1.344 124.179 122.820 0.026 0.000 1.834 386 A HA -0.081 4.239 4.320 0.000 0.000 0.216 386 A C 1.919 179.519 177.584 0.026 0.000 1.203 386 A CA 2.391 54.441 52.037 0.023 0.000 0.621 386 A CB -1.661 17.349 19.000 0.016 0.000 0.841 386 A HN 0.999 nan 8.150 nan 0.000 0.446 387 D N -0.072 120.341 120.400 0.021 0.000 2.117 387 D HA -0.126 4.514 4.640 0.000 0.000 0.197 387 D C 1.641 177.957 176.300 0.026 0.000 0.987 387 D CA 1.440 55.453 54.000 0.022 0.000 0.829 387 D CB -1.174 39.630 40.800 0.007 0.000 0.961 387 D HN 0.183 nan 8.370 nan 0.000 0.460 388 V N 0.526 120.448 119.914 0.014 0.000 2.250 388 V HA -0.348 3.773 4.120 0.000 0.000 0.250 388 V C 2.720 178.851 176.094 0.062 0.000 1.060 388 V CA 2.322 64.633 62.300 0.018 0.000 1.030 388 V CB -0.583 31.281 31.823 0.068 0.000 0.643 388 V HN 0.226 nan 8.190 nan 0.000 0.445 389 M N 0.342 119.981 119.600 0.065 0.000 2.175 389 M HA -0.144 4.336 4.480 0.000 0.000 0.264 389 M C 2.385 178.696 176.300 0.019 0.000 1.063 389 M CA 1.993 57.327 55.300 0.057 0.000 1.119 389 M CB -0.329 32.305 32.600 0.057 0.000 1.377 389 M HN 0.623 nan 8.290 nan 0.000 0.415 390 S N -0.667 115.049 115.700 0.027 0.000 2.402 390 S HA -0.196 4.274 4.470 0.000 0.000 0.229 390 S C 1.770 176.370 174.600 0.001 0.000 1.021 390 S CA 0.903 59.108 58.200 0.009 0.000 0.974 390 S CB -0.795 62.417 63.200 0.021 0.000 0.800 390 S HN 0.612 nan 8.310 nan 0.000 0.484 391 Y N 2.657 122.890 120.300 -0.111 0.000 2.130 391 Y HA 0.151 4.701 4.550 0.000 0.000 0.287 391 Y C 2.065 177.852 175.900 -0.188 0.000 1.124 391 Y CA 1.363 59.375 58.100 -0.147 0.000 1.118 391 Y CB -0.399 37.929 38.460 -0.220 0.000 0.994 391 Y HN 0.172 nan 8.280 nan 0.000 0.497 392 I N 0.735 121.236 120.570 -0.115 0.000 2.530 392 I HA -0.293 3.877 4.170 0.000 0.000 0.257 392 I C 2.176 178.102 176.117 -0.318 0.000 1.179 392 I CA 1.597 62.731 61.300 -0.277 0.000 1.440 392 I CB -0.612 37.296 38.000 -0.152 0.000 1.087 392 I HN 0.388 nan 8.210 nan 0.000 0.440 393 Q N 1.527 121.201 119.800 -0.210 0.000 2.020 393 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 393 Q C 2.320 178.196 176.000 -0.207 0.000 0.974 393 Q CA 2.353 58.050 55.803 -0.176 0.000 0.829 393 Q CB -0.152 28.525 28.738 -0.101 0.000 0.894 393 Q HN 0.391 nan 8.270 nan 0.000 0.433 394 S N 0.612 116.188 115.700 -0.207 0.000 2.353 394 S HA -0.251 4.219 4.470 0.000 0.000 0.222 394 S C 1.868 176.297 174.600 -0.285 0.000 1.035 394 S CA 1.610 59.692 58.200 -0.197 0.000 1.025 394 S CB -0.597 62.508 63.200 -0.158 0.000 0.902 394 S HN 0.574 nan 8.310 nan 0.000 0.440 395 M N 1.402 120.709 119.600 -0.488 0.000 2.115 395 M HA -0.142 4.338 4.480 0.000 0.000 0.258 395 M C 0.526 176.419 176.300 -0.678 0.000 1.071 395 M CA 1.773 56.609 55.300 -0.773 0.000 1.100 395 M CB -0.077 31.971 32.600 -0.920 0.000 1.292 395 M HN 0.305 nan 8.290 nan 0.000 0.415 396 N N -0.309 118.072 118.700 -0.531 0.000 2.732 396 N HA 0.092 4.832 4.740 0.000 0.000 0.247 396 N C 0.505 175.817 175.510 -0.329 0.000 1.305 396 N CA 0.340 53.152 53.050 -0.395 0.000 0.762 396 N CB 0.787 39.035 38.487 -0.398 0.000 1.361 396 N HN 0.399 nan 8.380 nan 0.000 0.545 397 S N 0.960 116.508 115.700 -0.252 0.000 2.399 397 S HA -0.299 4.171 4.470 0.000 0.000 0.235 397 S C 1.954 176.424 174.600 -0.217 0.000 1.063 397 S CA 2.152 60.225 58.200 -0.211 0.000 1.070 397 S CB -0.616 62.495 63.200 -0.149 0.000 0.904 397 S HN 0.622 nan 8.310 nan 0.000 0.456 398 S N 1.757 117.355 115.700 -0.169 0.000 2.469 398 S HA 0.033 4.503 4.470 0.000 0.000 0.238 398 S C 1.760 176.177 174.600 -0.304 0.000 0.998 398 S CA 1.047 59.169 58.200 -0.130 0.000 0.957 398 S CB -0.967 62.239 63.200 0.010 0.000 0.764 398 S HN 0.656 nan 8.310 nan 0.000 0.514 399 I N 1.045 121.357 120.570 -0.429 0.000 2.226 399 I HA -0.142 4.028 4.170 0.000 0.000 0.245 399 I C 2.306 177.773 176.117 -1.085 0.000 1.100 399 I CA 1.308 62.111 61.300 -0.827 0.000 1.374 399 I CB -0.338 37.143 38.000 -0.864 0.000 1.057 399 I HN 0.320 nan 8.210 nan 0.000 0.413 400 L N 0.014 120.834 121.223 -0.672 0.000 2.240 400 L HA -0.131 4.209 4.340 0.000 0.000 0.211 400 L C 2.414 179.155 176.870 -0.215 0.000 1.106 400 L CA 0.865 55.473 54.840 -0.387 0.000 0.793 400 L CB -0.392 41.569 42.059 -0.162 0.000 0.927 400 L HN 0.233 nan 8.230 nan 0.000 0.446 401 E N 0.323 120.381 120.200 -0.237 0.000 2.077 401 E HA -0.230 4.120 4.350 0.000 0.000 0.193 401 E C 1.493 178.018 176.600 -0.125 0.000 0.989 401 E CA 1.306 57.622 56.400 -0.140 0.000 0.800 401 E CB 0.214 29.837 29.700 -0.128 0.000 0.746 401 E HN 0.387 nan 8.360 nan 0.000 0.452 402 D N -0.619 119.636 120.400 -0.242 0.000 2.219 402 D HA -0.142 4.498 4.640 0.000 0.000 0.205 402 D C 1.020 177.344 176.300 0.040 0.000 0.970 402 D CA 0.595 54.503 54.000 -0.154 0.000 0.851 402 D CB -0.167 40.462 40.800 -0.284 0.000 0.943 402 D HN 0.386 nan 8.370 nan 0.000 0.488 403 W N 1.559 122.818 121.300 -0.069 0.000 3.077 403 W HA 0.136 4.796 4.660 0.000 0.000 0.245 403 W C 0.568 177.072 176.519 -0.026 0.000 1.316 403 W CA -0.263 57.060 57.345 -0.037 0.000 1.537 403 W CB -1.081 28.365 29.460 -0.024 0.000 1.131 403 W HN -0.075 nan 8.180 nan 0.000 0.695 439 K N 0.822 121.216 120.400 -0.009 0.000 2.213 439 K HA 0.304 4.625 4.320 0.000 0.000 0.270 439 K C -0.876 175.703 176.600 -0.035 0.000 1.002 439 K CA -0.455 55.822 56.287 -0.017 0.000 0.868 439 K CB 0.737 33.222 32.500 -0.024 0.000 1.093 439 K HN 0.344 nan 8.250 nan 0.000 0.454 440 D N 4.374 124.757 120.400 -0.029 0.000 2.249 440 D HA 0.142 4.782 4.640 0.000 0.000 0.246 440 D C -1.661 174.560 176.300 -0.131 0.000 1.114 440 D CA -1.871 52.090 54.000 -0.065 0.000 0.854 440 D CB 1.458 42.267 40.800 0.016 0.000 1.132 440 D HN 0.274 nan 8.370 nan 0.000 0.461 441 P HA -0.050 nan 4.420 nan 0.000 0.242 441 P C 0.102 177.230 177.300 -0.285 0.000 1.197 441 P CA 0.582 63.480 63.100 -0.336 0.000 0.765 441 P CB -0.185 31.228 31.700 -0.479 0.000 0.936 442 Y N -1.012 119.342 120.300 0.090 0.000 2.660 442 Y HA 0.209 4.759 4.550 0.000 0.000 0.254 442 Y C 1.367 177.357 175.900 0.150 0.000 1.176 442 Y CA -0.610 57.594 58.100 0.174 0.000 1.195 442 Y CB 0.205 38.892 38.460 0.378 0.000 1.190 442 Y HN -0.149 nan 8.280 nan 0.000 0.535 443 D N 0.402 120.897 120.400 0.158 0.000 2.363 443 D HA -0.052 4.588 4.640 0.000 0.000 0.226 443 D C 1.631 177.966 176.300 0.057 0.000 1.020 443 D CA 0.727 54.794 54.000 0.111 0.000 0.892 443 D CB 0.336 41.174 40.800 0.063 0.000 0.900 443 D HN 0.289 nan 8.370 nan 0.000 0.531 444 K N -0.068 120.358 120.400 0.044 0.000 2.211 444 K HA 0.120 4.440 4.320 0.000 0.000 0.201 444 K C 1.044 177.606 176.600 -0.063 0.000 1.052 444 K CA 0.138 56.422 56.287 -0.005 0.000 0.973 444 K CB 0.624 33.124 32.500 0.001 0.000 0.766 444 K HN 0.180 nan 8.250 nan 0.000 0.466 445 L N 2.056 123.210 121.223 -0.115 0.000 2.399 445 L HA 0.185 4.525 4.340 0.000 0.000 0.266 445 L C 0.384 176.899 176.870 -0.591 0.000 1.114 445 L CA -0.661 53.964 54.840 -0.359 0.000 0.804 445 L CB 0.474 42.230 42.059 -0.505 0.000 1.146 445 L HN -0.218 nan 8.230 nan 0.000 0.451 446 K N 2.812 122.855 120.400 -0.596 0.000 2.211 446 K HA 0.564 4.884 4.320 0.000 0.000 0.275 446 K C -0.928 175.350 176.600 -0.538 0.000 1.024 446 K CA 0.017 56.057 56.287 -0.411 0.000 0.887 446 K CB 1.170 33.544 32.500 -0.210 0.000 1.084 446 K HN 0.304 nan 8.250 nan 0.000 0.463 447 F N 0.304 120.289 119.950 0.058 0.000 2.664 447 F HA 0.361 4.888 4.527 0.000 0.000 0.329 447 F C -0.231 175.638 175.800 0.116 0.000 1.090 447 F CA -1.212 56.839 58.000 0.085 0.000 0.978 447 F CB 1.454 40.527 39.000 0.122 0.000 1.378 447 F HN 0.371 nan 8.300 nan 0.000 0.495 448 W N 3.890 125.260 121.300 0.116 0.000 2.283 448 W HA 0.356 5.016 4.660 0.000 0.000 0.317 448 W C -1.191 175.393 176.519 0.107 0.000 1.042 448 W CA -1.189 56.174 57.345 0.030 0.000 1.348 448 W CB 0.414 29.775 29.460 -0.166 0.000 1.216 448 W HN 0.405 nan 8.180 nan 0.000 0.404 449 N N 4.513 123.497 118.700 0.474 0.000 2.488 449 N HA 0.222 4.962 4.740 0.000 0.000 0.274 449 N C -1.051 174.655 175.510 0.326 0.000 1.111 449 N CA -0.102 53.129 53.050 0.302 0.000 0.974 449 N CB 2.211 40.813 38.487 0.192 0.000 1.089 449 N HN 0.097 nan 8.380 nan 0.000 0.465 450 V N 2.173 122.195 119.914 0.180 0.000 2.357 450 V HA 0.074 4.194 4.120 0.000 0.000 0.281 450 V C -0.106 176.018 176.094 0.050 0.000 1.015 450 V CA -0.887 61.489 62.300 0.127 0.000 0.827 450 V CB 1.497 33.347 31.823 0.044 0.000 1.018 450 V HN 0.539 nan 8.190 nan 0.000 0.432 451 D N 4.856 125.294 120.400 0.063 0.000 2.339 451 D HA 0.271 4.911 4.640 0.000 0.000 0.241 451 D C 0.469 176.782 176.300 0.022 0.000 1.183 451 D CA -0.062 53.955 54.000 0.027 0.000 0.859 451 D CB 1.506 42.330 40.800 0.041 0.000 1.067 451 D HN 0.490 nan 8.370 nan 0.000 0.484 452 L N 3.740 124.960 121.223 -0.005 0.000 2.769 452 L HA 0.162 4.502 4.340 0.000 0.000 0.240 452 L C 1.994 178.882 176.870 0.030 0.000 1.163 452 L CA -0.253 54.615 54.840 0.047 0.000 0.962 452 L CB 0.193 42.298 42.059 0.077 0.000 1.258 452 L HN 0.166 nan 8.230 nan 0.000 0.513 453 K N 0.723 121.087 120.400 -0.061 0.000 2.160 453 K HA -0.134 4.186 4.320 0.000 0.000 0.206 453 K C 0.995 177.563 176.600 -0.054 0.000 1.047 453 K CA 1.132 57.331 56.287 -0.148 0.000 0.930 453 K CB 0.152 32.597 32.500 -0.093 0.000 0.720 453 K HN 0.207 nan 8.250 nan 0.000 0.450 454 E N 0.209 120.435 120.200 0.043 0.000 2.423 454 E HA 0.055 4.405 4.350 0.000 0.000 0.198 454 E C 0.139 176.832 176.600 0.155 0.000 1.038 454 E CA 0.175 56.638 56.400 0.104 0.000 1.011 454 E CB 0.732 30.487 29.700 0.091 0.000 1.118 454 E HN 0.187 nan 8.360 nan 0.000 0.451 455 K N 0.075 120.599 120.400 0.207 0.000 2.477 455 K HA 0.186 4.506 4.320 0.000 0.000 0.208 455 K C 0.023 176.802 176.600 0.297 0.000 1.117 455 K CA -0.297 56.121 56.287 0.219 0.000 1.039 455 K CB 0.710 33.298 32.500 0.147 0.000 0.937 455 K HN -0.054 nan 8.250 nan 0.000 0.570 456 F N 1.669 121.646 119.950 0.045 0.000 2.443 456 F HA 0.201 4.728 4.527 0.000 0.000 0.353 456 F C 0.928 176.914 175.800 0.311 0.000 1.101 456 F CA -0.197 57.872 58.000 0.116 0.000 1.226 456 F CB 1.209 40.188 39.000 -0.036 0.000 1.140 456 F HN -0.242 nan 8.300 nan 0.000 0.557 457 S N 3.146 119.100 115.700 0.423 0.000 2.570 457 S HA 0.557 5.027 4.470 0.000 0.000 0.286 457 S C 0.353 175.092 174.600 0.231 0.000 1.099 457 S CA -0.646 57.767 58.200 0.355 0.000 0.913 457 S CB 1.128 64.499 63.200 0.286 0.000 1.085 457 S HN 0.670 nan 8.310 nan 0.000 0.480 458 L N 1.516 122.803 121.223 0.107 0.000 2.529 458 L HA 0.238 4.578 4.340 0.000 0.000 0.223 458 L C -0.363 176.513 176.870 0.010 0.000 1.113 458 L CA 0.332 55.102 54.840 -0.116 0.000 0.861 458 L CB 0.082 42.045 42.059 -0.160 0.000 1.012 458 L HN 0.623 nan 8.230 nan 0.000 0.461 459 D N -0.071 120.396 120.400 0.111 0.000 2.485 459 D HA 0.151 4.791 4.640 0.000 0.000 0.221 459 D C 1.117 177.510 176.300 0.155 0.000 1.112 459 D CA -0.266 53.793 54.000 0.099 0.000 0.911 459 D CB 0.501 41.331 40.800 0.051 0.000 1.019 459 D HN 0.010 nan 8.370 nan 0.000 0.516 460 L N 0.421 121.736 121.223 0.153 0.000 2.083 460 L HA -0.143 4.197 4.340 0.000 0.000 0.209 460 L C 2.081 179.036 176.870 0.142 0.000 1.083 460 L CA 1.071 56.033 54.840 0.203 0.000 0.752 460 L CB -0.350 41.830 42.059 0.201 0.000 0.899 460 L HN 0.425 nan 8.230 nan 0.000 0.433 461 D N 0.289 120.731 120.400 0.070 0.000 2.220 461 D HA -0.247 4.393 4.640 0.000 0.000 0.198 461 D C 1.872 178.126 176.300 -0.077 0.000 1.001 461 D CA 1.339 55.342 54.000 0.005 0.000 0.875 461 D CB 0.150 40.945 40.800 -0.009 0.000 0.921 461 D HN 0.399 nan 8.370 nan 0.000 0.454 462 Q N -0.901 118.795 119.800 -0.174 0.000 2.436 462 Q HA -0.075 4.265 4.340 0.000 0.000 0.209 462 Q C -0.070 175.484 176.000 -0.745 0.000 0.965 462 Q CA 0.699 56.214 55.803 -0.481 0.000 0.910 462 Q CB 0.055 28.386 28.738 -0.678 0.000 0.980 462 Q HN 0.501 nan 8.270 nan 0.000 0.491 463 Y N -0.484 119.710 120.300 -0.178 0.000 2.499 463 Y HA 0.211 4.761 4.550 0.000 0.000 0.347 463 Y C -1.531 174.326 175.900 -0.072 0.000 0.987 463 Y CA -2.478 55.493 58.100 -0.216 0.000 1.044 463 Y CB 1.411 39.480 38.460 -0.650 0.000 1.245 463 Y HN -0.188 nan 8.280 nan 0.000 0.461 464 P HA -0.271 nan 4.420 nan 0.000 0.211 464 P C 1.724 179.109 177.300 0.140 0.000 1.181 464 P CA 1.706 64.863 63.100 0.094 0.000 0.929 464 P CB 0.573 32.312 31.700 0.065 0.000 0.789 465 L N -0.498 120.828 121.223 0.172 0.000 2.021 465 L HA -0.177 4.163 4.340 0.000 0.000 0.215 465 L C 2.763 179.818 176.870 0.308 0.000 1.074 465 L CA 2.386 57.336 54.840 0.183 0.000 0.760 465 L CB -1.467 40.637 42.059 0.075 0.000 0.889 465 L HN 0.088 nan 8.230 nan 0.000 0.433 466 G N -0.326 108.679 108.800 0.342 0.000 2.476 466 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 466 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 466 G C 1.573 176.616 174.900 0.239 0.000 1.164 466 G CA 0.957 46.240 45.100 0.305 0.000 0.768 466 G HN 0.411 nan 8.290 nan 0.000 0.560 467 R N 0.301 120.895 120.500 0.157 0.000 2.092 467 R HA 0.067 4.407 4.340 0.000 0.000 0.231 467 R C 2.579 178.927 176.300 0.080 0.000 1.119 467 R CA 1.188 57.339 56.100 0.085 0.000 0.970 467 R CB -0.250 30.073 30.300 0.039 0.000 0.864 467 R HN 0.281 nan 8.270 nan 0.000 0.440 468 K N 0.248 120.740 120.400 0.154 0.000 2.097 468 K HA -0.139 4.181 4.320 0.000 0.000 0.206 468 K C 1.806 178.486 176.600 0.133 0.000 1.049 468 K CA 1.256 57.658 56.287 0.193 0.000 0.933 468 K CB -0.211 32.466 32.500 0.295 0.000 0.717 468 K HN 0.065 nan 8.250 nan 0.000 0.442 469 F N 1.649 121.610 119.950 0.018 0.000 2.134 469 F HA -0.144 4.383 4.527 0.000 0.000 0.299 469 F C 1.602 177.152 175.800 -0.417 0.000 1.097 469 F CA 1.295 59.041 58.000 -0.424 0.000 1.264 469 F CB -0.138 38.733 39.000 -0.213 0.000 1.001 469 F HN -0.112 nan 8.300 nan 0.000 0.479 470 L N -0.894 120.142 121.223 -0.313 0.000 2.109 470 L HA -0.176 4.164 4.340 0.000 0.000 0.207 470 L C 2.375 179.015 176.870 -0.383 0.000 1.086 470 L CA 0.798 55.411 54.840 -0.377 0.000 0.760 470 L CB -0.776 41.213 42.059 -0.117 0.000 0.910 470 L HN -0.013 nan 8.230 nan 0.000 0.437 471 V N -0.247 119.510 119.914 -0.263 0.000 2.255 471 V HA -0.342 3.778 4.120 0.000 0.000 0.247 471 V C 2.503 178.406 176.094 -0.319 0.000 1.051 471 V CA 2.105 64.276 62.300 -0.216 0.000 1.018 471 V CB -0.685 31.062 31.823 -0.128 0.000 0.641 471 V HN 0.559 nan 8.190 nan 0.000 0.445 472 Q N 0.157 119.683 119.800 -0.457 0.000 2.226 472 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 472 Q C 2.106 177.746 176.000 -0.601 0.000 0.975 472 Q CA 1.845 57.327 55.803 -0.536 0.000 0.866 472 Q CB -0.218 28.032 28.738 -0.813 0.000 0.915 472 Q HN 0.638 nan 8.270 nan 0.000 0.440 473 A N -0.503 121.861 122.820 -0.760 0.000 2.121 473 A HA 0.158 4.478 4.320 0.000 0.000 0.218 473 A C 1.581 178.949 177.584 -0.361 0.000 1.154 473 A CA 1.685 53.339 52.037 -0.638 0.000 0.679 473 A CB -0.294 18.242 19.000 -0.773 0.000 0.795 473 A HN 0.630 nan 8.150 nan 0.000 0.458 474 G N -0.811 107.811 108.800 -0.297 0.000 3.178 474 G HA2 -0.199 3.761 3.960 0.000 0.000 0.200 474 G HA3 -0.199 3.761 3.960 0.000 0.000 0.200 474 G C 0.480 175.285 174.900 -0.158 0.000 1.831 474 G CA -0.175 44.812 45.100 -0.189 0.000 1.470 474 G HN 1.129 nan 8.290 nan 0.000 0.591 475 L N 0.000 121.132 121.223 -0.151 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 475 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502