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 3k3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNLWSTRPER VQEGSTVLIN GPQFGWYNPA YTYGIGLHGA GFDVVGNTPF DATA SEQUENCE AYPIVLFGTN SEIAWGATAG PQDVVDIYQE KLNPSRADQY WFNNAWRTME DATA SEQUENCE QRKERIQVRG QADREMTIWR TVHGPVMQFD YDQGAAYSKK RSWDGYEVQS DATA SEQUENCE LLAWLNVAKA RNWTEFLDQA SKMAISINWY YADKHGNIGY VSPAFLPQRP DATA SEQUENCE ADQDIRVPAK GDGSMEWLGI KSFDAIPKAY NPPQGYLVNW NNKPAPDKTN DATA SEQUENCE TDTYYWTYGD RMNELVSQYQ QKDLFSVQEI WEFNQKASYS DVNWRYFRPH DATA SEQUENCE LEKLAQQLPA DDSSKAALTM LLAWDGMEQD QGGQNAGPAR VLFKTWLEEM DATA SEQUENCE YKQVLMPVVP ESHRAMYSQT GFATQQGPNP GSINLSMGTK VLLRALVLEA DATA SEQUENCE HPDPKRVNVF GERSSQEIMH TALQNAQARL SQEQGAQMAR WTMPTSVHRF DATA SEQUENCE SDKNFTGTPQ TMPGNTFAFT GYQNRGTENN RVVFDAKGVE FcDAMPPGQS DATA SEQUENCE GFTDRNGVRS PHYEDQLKLY ENFEcKTMDV THADIRRNAQ SSTMLLIQPQ DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.056 0.000 0.593 2 N N 2.684 121.256 118.700 -0.214 0.000 2.443 2 N HA 0.604 5.337 4.740 -0.012 0.000 0.269 2 N C -1.058 174.391 175.510 -0.102 0.000 0.985 2 N CA -0.613 52.252 53.050 -0.308 0.000 0.921 2 N CB 1.591 39.507 38.487 -0.952 0.000 1.195 2 N HN 0.627 nan 8.380 nan 0.000 0.492 3 L N 2.286 123.456 121.223 -0.088 0.000 2.346 3 L HA 0.785 5.118 4.340 -0.012 0.000 0.276 3 L C -1.696 175.215 176.870 0.068 0.000 1.006 3 L CA -0.889 53.835 54.840 -0.194 0.000 0.817 3 L CB 1.153 42.853 42.059 -0.597 0.000 1.272 3 L HN 0.794 nan 8.230 nan 0.000 0.421 4 W N 3.680 124.902 121.300 -0.131 0.000 2.756 4 W HA 0.725 5.378 4.660 -0.013 0.000 0.333 4 W C -1.424 175.122 176.519 0.046 0.000 1.025 4 W CA -0.817 56.538 57.345 0.018 0.000 1.246 4 W CB 0.873 30.427 29.460 0.156 0.000 1.358 4 W HN 0.559 nan 8.180 nan 0.000 0.444 5 S N 2.311 118.083 115.700 0.121 0.000 2.502 5 S HA 0.809 5.272 4.470 -0.012 0.000 0.304 5 S C -0.352 174.348 174.600 0.167 0.000 1.097 5 S CA -0.391 57.843 58.200 0.056 0.000 1.045 5 S CB 1.773 65.000 63.200 0.045 0.000 1.019 5 S HN 0.849 nan 8.310 nan 0.000 0.481 6 T N 0.461 115.107 114.554 0.154 0.000 2.942 6 T HA 0.801 5.144 4.350 -0.012 0.000 0.289 6 T C -0.284 174.495 174.700 0.130 0.000 1.044 6 T CA -1.012 61.206 62.100 0.198 0.000 1.023 6 T CB 1.225 70.260 68.868 0.277 0.000 1.123 6 T HN 0.983 nan 8.240 nan 0.000 0.512 7 R N 1.221 121.801 120.500 0.132 0.000 2.856 7 R HA 0.631 4.964 4.340 -0.012 0.000 0.258 7 R C -2.381 173.983 176.300 0.107 0.000 1.066 7 R CA -2.078 54.083 56.100 0.101 0.000 1.045 7 R CB -0.226 30.114 30.300 0.066 0.000 1.178 7 R HN 0.234 nan 8.270 nan 0.000 0.499 8 P HA -0.199 nan 4.420 nan 0.000 0.220 8 P C 0.278 177.628 177.300 0.084 0.000 1.144 8 P CA 1.304 64.454 63.100 0.083 0.000 0.800 8 P CB 0.098 31.840 31.700 0.071 0.000 0.772 9 E N -0.843 119.407 120.200 0.084 0.000 2.130 9 E HA -0.195 4.148 4.350 -0.012 0.000 0.196 9 E C 1.857 178.526 176.600 0.116 0.000 0.998 9 E CA 0.893 57.343 56.400 0.085 0.000 0.806 9 E CB -0.081 29.666 29.700 0.078 0.000 0.738 9 E HN 0.176 nan 8.360 nan 0.000 0.459 10 R N -0.099 120.502 120.500 0.168 0.000 2.307 10 R HA 0.167 4.499 4.340 -0.012 0.000 0.200 10 R C 0.159 176.619 176.300 0.267 0.000 0.893 10 R CA 0.050 56.302 56.100 0.252 0.000 1.042 10 R CB 0.839 31.364 30.300 0.376 0.000 1.059 10 R HN 0.027 nan 8.270 nan 0.000 0.530 11 V N 1.656 121.681 119.914 0.185 0.000 2.427 11 V HA 0.106 4.219 4.120 -0.012 0.000 0.286 11 V C 0.878 177.026 176.094 0.091 0.000 1.034 11 V CA -0.238 62.153 62.300 0.150 0.000 0.893 11 V CB 1.978 33.864 31.823 0.104 0.000 0.982 11 V HN 0.230 nan 8.190 nan 0.000 0.452 12 Q N 2.964 122.808 119.800 0.074 0.000 2.135 12 Q HA -0.164 4.169 4.340 -0.012 0.000 0.204 12 Q C 0.871 176.890 176.000 0.032 0.000 0.981 12 Q CA 2.133 57.959 55.803 0.039 0.000 0.856 12 Q CB 0.162 28.915 28.738 0.025 0.000 0.902 12 Q HN 0.865 nan 8.270 nan 0.000 0.425 13 E N -0.047 120.172 120.200 0.032 0.000 2.368 13 E HA 0.170 4.513 4.350 -0.012 0.000 0.188 13 E C 0.035 176.654 176.600 0.031 0.000 1.061 13 E CA -0.035 56.379 56.400 0.024 0.000 0.933 13 E CB 0.309 30.016 29.700 0.012 0.000 1.091 13 E HN 0.346 nan 8.360 nan 0.000 0.458 14 G N 1.782 110.606 108.800 0.041 0.000 2.247 14 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.265 14 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.265 14 G C -0.267 174.667 174.900 0.056 0.000 0.861 14 G CA 0.648 45.777 45.100 0.049 0.000 1.289 14 G HN 0.207 nan 8.290 nan 0.000 0.403 15 S N -0.402 115.335 115.700 0.061 0.000 2.533 15 S HA 0.588 5.051 4.470 -0.012 0.000 0.271 15 S C -0.041 174.605 174.600 0.077 0.000 1.143 15 S CA -0.597 57.647 58.200 0.073 0.000 0.891 15 S CB 1.859 65.082 63.200 0.040 0.000 1.105 15 S HN 0.626 nan 8.310 nan 0.000 0.468 16 T N 2.255 116.886 114.554 0.127 0.000 2.848 16 T HA 0.298 4.641 4.350 -0.012 0.000 0.283 16 T C 0.158 174.859 174.700 0.002 0.000 0.919 16 T CA -0.326 61.846 62.100 0.121 0.000 1.071 16 T CB -0.438 68.575 68.868 0.242 0.000 0.912 16 T HN 0.380 nan 8.240 nan 0.000 0.570 17 V N 5.088 124.983 119.914 -0.033 0.000 2.465 17 V HA 0.457 4.570 4.120 -0.012 0.000 0.279 17 V C 0.144 176.149 176.094 -0.148 0.000 1.045 17 V CA -0.816 61.406 62.300 -0.129 0.000 0.938 17 V CB 1.312 33.070 31.823 -0.107 0.000 0.986 17 V HN 0.783 nan 8.190 nan 0.000 0.467 18 L N 6.726 127.800 121.223 -0.247 0.000 2.485 18 L HA 0.597 4.930 4.340 -0.012 0.000 0.260 18 L C -0.954 175.689 176.870 -0.378 0.000 0.998 18 L CA -0.105 54.585 54.840 -0.251 0.000 0.883 18 L CB 0.707 42.670 42.059 -0.161 0.000 1.196 18 L HN 0.569 nan 8.230 nan 0.000 0.443 19 I N 3.786 124.006 120.570 -0.584 0.000 2.312 19 I HA 0.394 4.556 4.170 -0.012 0.000 0.290 19 I C -0.295 175.348 176.117 -0.790 0.000 1.008 19 I CA -0.350 60.492 61.300 -0.764 0.000 1.226 19 I CB 1.352 38.653 38.000 -1.165 0.000 1.371 19 I HN 0.535 nan 8.210 nan 0.000 0.468 20 N N 4.655 123.059 118.700 -0.493 0.000 2.321 20 N HA 0.605 5.338 4.740 -0.012 0.000 0.299 20 N C -0.575 174.733 175.510 -0.337 0.000 1.048 20 N CA -0.559 52.268 53.050 -0.372 0.000 0.836 20 N CB 2.221 40.591 38.487 -0.195 0.000 1.269 20 N HN 0.677 nan 8.380 nan 0.000 0.486 21 G N 2.862 111.493 108.800 -0.282 0.000 3.378 21 G HA2 0.313 4.265 3.960 -0.012 0.000 0.332 21 G HA3 0.313 4.265 3.960 -0.012 0.000 0.332 21 G C -2.754 171.960 174.900 -0.311 0.000 1.490 21 G CA -1.109 43.843 45.100 -0.246 0.000 1.068 21 G HN 0.460 nan 8.290 nan 0.000 0.492 22 P HA 0.091 nan 4.420 nan 0.000 0.271 22 P C -0.579 176.259 177.300 -0.772 0.000 1.220 22 P CA 0.230 62.950 63.100 -0.634 0.000 0.768 22 P CB 1.472 32.709 31.700 -0.772 0.000 0.848 23 Q N 2.416 121.717 119.800 -0.832 0.000 2.394 23 Q HA 0.326 4.659 4.340 -0.012 0.000 0.259 23 Q C -0.471 175.017 176.000 -0.853 0.000 1.021 23 Q CA -0.292 55.081 55.803 -0.716 0.000 0.805 23 Q CB 0.732 29.275 28.738 -0.325 0.000 1.226 23 Q HN 0.448 nan 8.270 nan 0.000 0.476 24 F N 0.119 119.764 119.950 -0.508 0.000 2.784 24 F HA 0.383 4.903 4.527 -0.011 0.000 0.323 24 F C 1.028 176.514 175.800 -0.524 0.000 1.085 24 F CA 0.183 57.867 58.000 -0.528 0.000 1.196 24 F CB 1.195 39.636 39.000 -0.933 0.000 1.053 24 F HN 0.664 nan 8.300 nan 0.000 0.578 25 G N -0.239 108.131 108.800 -0.717 0.000 2.619 25 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.686 25 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.686 25 G C -1.102 173.047 174.900 -1.253 0.000 1.256 25 G CA -1.323 43.258 45.100 -0.864 0.000 0.826 25 G HN 0.081 nan 8.290 nan 0.000 0.619 26 W N 0.481 121.201 121.300 -0.967 0.000 2.391 26 W HA 0.649 5.302 4.660 -0.012 0.000 0.311 26 W C -0.631 175.395 176.519 -0.821 0.000 1.087 26 W CA -0.470 56.341 57.345 -0.891 0.000 1.209 26 W CB 1.428 30.164 29.460 -1.206 0.000 1.273 26 W HN 0.517 nan 8.180 nan 0.000 0.482 27 Y N 1.196 121.711 120.300 0.357 0.000 2.581 27 Y HA 0.244 4.788 4.550 -0.011 0.000 0.345 27 Y C -0.223 175.981 175.900 0.507 0.000 1.036 27 Y CA -1.327 57.024 58.100 0.418 0.000 1.042 27 Y CB 1.762 40.413 38.460 0.319 0.000 1.289 27 Y HN 0.295 nan 8.280 nan 0.000 0.471 28 N N 1.677 120.722 118.700 0.576 0.000 2.346 28 N HA 0.573 5.306 4.740 -0.012 0.000 0.289 28 N C -3.192 172.494 175.510 0.292 0.000 1.027 28 N CA -2.151 51.136 53.050 0.396 0.000 0.864 28 N CB 2.093 40.880 38.487 0.500 0.000 1.370 28 N HN 0.133 nan 8.380 nan 0.000 0.481 29 P HA 0.180 nan 4.420 nan 0.000 0.274 29 P C -0.814 176.552 177.300 0.109 0.000 1.260 29 P CA -0.477 62.657 63.100 0.056 0.000 0.793 29 P CB 0.343 32.036 31.700 -0.012 0.000 1.048 30 A N 0.421 123.257 122.820 0.027 0.000 2.598 30 A HA -0.146 4.167 4.320 -0.012 0.000 0.239 30 A C 0.844 178.494 177.584 0.110 0.000 1.032 30 A CA 0.320 52.406 52.037 0.081 0.000 0.760 30 A CB -1.099 17.897 19.000 -0.005 0.000 0.946 30 A HN 0.691 nan 8.150 nan 0.000 0.512 31 Y N 2.398 122.725 120.300 0.044 0.000 2.421 31 Y HA -0.039 4.504 4.550 -0.012 0.000 0.292 31 Y C 0.993 176.763 175.900 -0.217 0.000 1.136 31 Y CA 2.007 60.047 58.100 -0.100 0.000 1.255 31 Y CB 0.219 38.684 38.460 0.007 0.000 0.991 31 Y HN 0.613 nan 8.280 nan 0.000 0.552 32 T N -0.530 114.040 114.554 0.025 0.000 2.912 32 T HA 0.305 4.648 4.350 -0.012 0.000 0.288 32 T C -1.962 172.762 174.700 0.040 0.000 1.030 32 T CA -0.474 61.635 62.100 0.015 0.000 1.020 32 T CB 1.871 70.823 68.868 0.141 0.000 1.056 32 T HN 0.058 nan 8.240 nan 0.000 0.480 33 Y N 0.484 120.728 120.300 -0.092 0.000 2.361 33 Y HA 0.559 5.103 4.550 -0.011 0.000 0.337 33 Y C 0.153 176.027 175.900 -0.043 0.000 0.965 33 Y CA -0.650 57.405 58.100 -0.075 0.000 1.091 33 Y CB 1.401 39.797 38.460 -0.108 0.000 1.182 33 Y HN 0.895 nan 8.280 nan 0.000 0.450 34 G N 6.662 115.316 108.800 -0.244 0.000 2.322 34 G HA2 0.558 4.511 3.960 -0.012 0.000 0.309 34 G HA3 0.558 4.511 3.960 -0.012 0.000 0.309 34 G C -1.397 173.443 174.900 -0.101 0.000 1.121 34 G CA -0.433 44.597 45.100 -0.117 0.000 0.886 34 G HN 0.662 nan 8.290 nan 0.000 0.447 35 I N 0.944 121.508 120.570 -0.010 0.000 3.006 35 I HA 0.694 4.857 4.170 -0.012 0.000 0.306 35 I C -0.443 175.634 176.117 -0.067 0.000 1.250 35 I CA -0.984 60.324 61.300 0.014 0.000 0.996 35 I CB 2.526 40.596 38.000 0.115 0.000 1.261 35 I HN 0.628 nan 8.210 nan 0.000 0.442 36 G N 5.694 114.450 108.800 -0.074 0.000 2.626 36 G HA2 0.632 4.584 3.960 -0.012 0.000 0.304 36 G HA3 0.632 4.584 3.960 -0.012 0.000 0.304 36 G C -1.579 173.030 174.900 -0.484 0.000 1.385 36 G CA -0.369 44.600 45.100 -0.218 0.000 0.957 36 G HN 0.390 nan 8.290 nan 0.000 0.504 37 L N 2.955 123.857 121.223 -0.536 0.000 2.276 37 L HA 0.436 4.769 4.340 -0.012 0.000 0.286 37 L C -0.644 175.963 176.870 -0.439 0.000 1.024 37 L CA -0.832 53.774 54.840 -0.389 0.000 0.826 37 L CB 1.019 42.974 42.059 -0.173 0.000 1.211 37 L HN 0.581 nan 8.230 nan 0.000 0.422 38 H N 2.015 121.158 119.070 0.121 0.000 2.727 38 H HA 0.831 5.380 4.556 -0.012 0.000 0.330 38 H C 0.242 175.652 175.328 0.138 0.000 0.986 38 H CA -0.754 55.400 56.048 0.177 0.000 1.251 38 H CB 1.894 31.810 29.762 0.257 0.000 1.493 38 H HN 0.753 nan 8.280 nan 0.000 0.515 39 G N 0.871 109.823 108.800 0.252 0.000 2.335 39 G HA2 0.435 4.388 3.960 -0.012 0.000 0.592 39 G HA3 0.435 4.388 3.960 -0.012 0.000 0.592 39 G C -0.172 174.841 174.900 0.188 0.000 1.442 39 G CA -0.439 44.766 45.100 0.176 0.000 0.976 39 G HN 1.336 nan 8.290 nan 0.000 0.652 40 A N -0.953 121.955 122.820 0.148 0.000 2.791 40 A HA 0.385 4.697 4.320 -0.012 0.000 0.292 40 A C 2.480 180.198 177.584 0.223 0.000 1.487 40 A CA 2.120 54.252 52.037 0.158 0.000 0.760 40 A CB -1.533 17.548 19.000 0.135 0.000 1.031 40 A HN 3.299 nan 8.150 nan 0.000 0.503 41 G N -3.092 105.802 108.800 0.158 0.000 2.284 41 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.247 41 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.247 41 G C 0.161 175.067 174.900 0.009 0.000 1.012 41 G CA 0.428 45.567 45.100 0.066 0.000 0.618 41 G HN 1.376 nan 8.290 nan 0.000 0.521 42 F N 1.621 121.599 119.950 0.046 0.000 2.410 42 F HA 0.583 5.103 4.527 -0.012 0.000 0.348 42 F C 0.391 176.237 175.800 0.076 0.000 1.106 42 F CA -0.061 57.967 58.000 0.045 0.000 1.163 42 F CB 1.452 40.462 39.000 0.016 0.000 1.129 42 F HN -0.032 nan 8.300 nan 0.000 0.516 43 D N 3.632 124.159 120.400 0.212 0.000 2.586 43 D HA 0.278 4.911 4.640 -0.012 0.000 0.254 43 D C -1.410 174.996 176.300 0.177 0.000 1.248 43 D CA -0.006 54.122 54.000 0.213 0.000 0.843 43 D CB 0.863 41.761 40.800 0.164 0.000 1.332 43 D HN 0.237 nan 8.370 nan 0.000 0.523 44 V N -0.643 119.350 119.914 0.131 0.000 2.864 44 V HA 0.878 4.991 4.120 -0.012 0.000 0.314 44 V C -0.517 175.549 176.094 -0.048 0.000 1.073 44 V CA -0.887 61.481 62.300 0.113 0.000 0.956 44 V CB 2.211 34.194 31.823 0.266 0.000 1.023 44 V HN 0.036 nan 8.190 nan 0.000 0.435 45 V N 2.119 121.949 119.914 -0.139 0.000 2.808 45 V HA 1.022 5.135 4.120 -0.012 0.000 0.308 45 V C 0.236 175.920 176.094 -0.683 0.000 1.099 45 V CA 0.880 63.002 62.300 -0.296 0.000 0.920 45 V CB 1.554 33.260 31.823 -0.197 0.000 1.014 45 V HN 1.944 nan 8.190 nan 0.000 0.425 46 G N 4.934 113.327 108.800 -0.677 0.000 2.368 46 G HA2 0.242 4.195 3.960 -0.012 0.000 0.269 46 G HA3 0.242 4.195 3.960 -0.012 0.000 0.269 46 G C -1.625 173.153 174.900 -0.205 0.000 1.291 46 G CA -0.193 44.410 45.100 -0.828 0.000 0.903 46 G HN 1.542 nan 8.290 nan 0.000 0.483 47 N N -1.393 117.335 118.700 0.048 0.000 2.262 47 N HA 0.749 5.482 4.740 -0.012 0.000 0.295 47 N C -0.801 174.829 175.510 0.199 0.000 1.161 47 N CA -0.116 53.024 53.050 0.149 0.000 0.767 47 N CB 2.567 41.187 38.487 0.222 0.000 1.499 47 N HN 0.770 nan 8.380 nan 0.000 0.476 48 T N -0.481 114.142 114.554 0.115 0.000 2.916 48 T HA 0.579 4.922 4.350 -0.012 0.000 0.305 48 T C -3.084 171.538 174.700 -0.129 0.000 1.119 48 T CA -1.766 60.329 62.100 -0.008 0.000 1.008 48 T CB 1.417 70.238 68.868 -0.079 0.000 1.129 48 T HN 0.366 nan 8.240 nan 0.000 0.480 49 P HA 0.426 nan 4.420 nan 0.000 0.275 49 P C -0.208 176.363 177.300 -1.214 0.000 1.228 49 P CA -0.022 62.682 63.100 -0.659 0.000 0.786 49 P CB -0.076 31.262 31.700 -0.603 0.000 0.927 50 F N 0.820 120.189 119.950 -0.968 0.000 3.100 50 F HA -0.258 4.263 4.527 -0.011 0.000 0.283 50 F C 1.131 176.518 175.800 -0.688 0.000 0.900 50 F CA 0.708 58.206 58.000 -0.838 0.000 1.010 50 F CB -2.591 35.906 39.000 -0.837 0.000 1.029 50 F HN 0.538 nan 8.300 nan 0.000 0.637 51 A N -1.629 120.966 122.820 -0.374 0.000 2.462 51 A HA -0.234 4.079 4.320 -0.012 0.000 0.294 51 A C 0.482 177.947 177.584 -0.198 0.000 1.461 51 A CA 1.000 52.868 52.037 -0.281 0.000 0.765 51 A CB -2.075 16.669 19.000 -0.427 0.000 1.071 51 A HN 0.459 nan 8.150 nan 0.000 0.401 52 Y N -1.091 119.142 120.300 -0.112 0.000 2.457 52 Y HA 0.268 4.811 4.550 -0.012 0.000 0.341 52 Y C -0.494 175.312 175.900 -0.157 0.000 1.240 52 Y CA -1.038 56.974 58.100 -0.146 0.000 1.437 52 Y CB -0.332 38.006 38.460 -0.203 0.000 1.328 52 Y HN 0.201 nan 8.280 nan 0.000 0.588 53 P HA -0.147 nan 4.420 nan 0.000 0.217 53 P C -0.227 177.031 177.300 -0.070 0.000 1.148 53 P CA 1.470 64.530 63.100 -0.066 0.000 0.828 53 P CB 0.136 31.785 31.700 -0.085 0.000 0.783 54 I N -0.218 120.310 120.570 -0.071 0.000 2.529 54 I HA 0.037 4.200 4.170 -0.012 0.000 0.284 54 I C 0.378 176.456 176.117 -0.064 0.000 1.082 54 I CA -0.905 60.327 61.300 -0.115 0.000 1.406 54 I CB 0.932 38.717 38.000 -0.359 0.000 1.405 54 I HN -0.300 nan 8.210 nan 0.000 0.548 55 V N 5.357 125.291 119.914 0.034 0.000 2.339 55 V HA 0.173 4.286 4.120 -0.012 0.000 0.261 55 V C 0.833 177.003 176.094 0.128 0.000 1.058 55 V CA -0.484 61.862 62.300 0.076 0.000 0.897 55 V CB 0.661 32.567 31.823 0.139 0.000 1.052 55 V HN 0.653 nan 8.190 nan 0.000 0.480 56 L N 3.957 125.065 121.223 -0.193 0.000 2.093 56 L HA 0.194 4.527 4.340 -0.012 0.000 0.208 56 L C 0.618 177.245 176.870 -0.406 0.000 1.085 56 L CA 1.827 56.412 54.840 -0.424 0.000 0.755 56 L CB -0.348 41.099 42.059 -1.019 0.000 0.904 56 L HN 0.675 nan 8.230 nan 0.000 0.435 57 F N -0.990 119.046 119.950 0.144 0.000 2.513 57 F HA 0.682 5.203 4.527 -0.011 0.000 0.358 57 F C 0.507 176.182 175.800 -0.208 0.000 1.118 57 F CA -0.928 57.056 58.000 -0.025 0.000 1.037 57 F CB 0.789 39.863 39.000 0.123 0.000 1.276 57 F HN -0.142 nan 8.300 nan 0.000 0.446 58 G N 0.239 108.664 108.800 -0.626 0.000 2.576 58 G HA2 0.560 4.513 3.960 -0.012 0.000 0.290 58 G HA3 0.560 4.513 3.960 -0.012 0.000 0.290 58 G C -1.880 172.387 174.900 -1.055 0.000 1.442 58 G CA -0.811 43.820 45.100 -0.782 0.000 0.792 58 G HN 0.460 nan 8.290 nan 0.000 0.491 59 T N -1.149 113.065 114.554 -0.567 0.000 2.906 59 T HA 0.537 4.880 4.350 -0.012 0.000 0.295 59 T C -0.203 174.487 174.700 -0.017 0.000 1.061 59 T CA -0.463 61.519 62.100 -0.197 0.000 1.000 59 T CB 1.413 70.310 68.868 0.050 0.000 1.103 59 T HN 0.871 nan 8.240 nan 0.000 0.486 60 N N 0.945 119.762 118.700 0.195 0.000 2.299 60 N HA 0.185 4.918 4.740 -0.012 0.000 0.246 60 N C 0.299 175.891 175.510 0.136 0.000 1.254 60 N CA 0.019 53.181 53.050 0.187 0.000 0.879 60 N CB 0.052 38.706 38.487 0.277 0.000 1.214 60 N HN 0.564 nan 8.380 nan 0.000 0.510 61 S N -1.144 114.660 115.700 0.174 0.000 2.981 61 S HA -0.172 4.291 4.470 -0.012 0.000 0.274 61 S C 0.738 175.267 174.600 -0.118 0.000 1.297 61 S CA 1.478 59.730 58.200 0.087 0.000 1.266 61 S CB -1.027 62.193 63.200 0.034 0.000 1.542 61 S HN 0.586 nan 8.310 nan 0.000 0.674 62 E N -0.723 119.442 120.200 -0.060 0.000 2.444 62 E HA 0.457 4.800 4.350 -0.012 0.000 0.209 62 E C 0.275 176.814 176.600 -0.102 0.000 0.806 62 E CA 0.387 56.711 56.400 -0.127 0.000 1.240 62 E CB 0.845 30.542 29.700 -0.006 0.000 1.238 62 E HN 0.579 nan 8.360 nan 0.000 0.591 63 I N 0.746 121.366 120.570 0.084 0.000 2.649 63 I HA 0.346 4.509 4.170 -0.012 0.000 0.289 63 I C -1.290 175.032 176.117 0.342 0.000 1.222 63 I CA -0.830 60.537 61.300 0.112 0.000 1.046 63 I CB 2.187 40.257 38.000 0.116 0.000 1.272 63 I HN -0.125 nan 8.210 nan 0.000 0.425 64 A N 5.875 128.859 122.820 0.273 0.000 2.292 64 A HA 0.792 5.105 4.320 -0.012 0.000 0.319 64 A C -1.351 176.352 177.584 0.199 0.000 1.206 64 A CA -0.304 51.826 52.037 0.154 0.000 0.835 64 A CB 0.475 19.473 19.000 -0.004 0.000 1.164 64 A HN 0.754 nan 8.150 nan 0.000 0.505 65 W N 1.627 123.001 121.300 0.125 0.000 2.962 65 W HA 0.817 5.470 4.660 -0.011 0.000 0.341 65 W C -0.096 176.602 176.519 0.299 0.000 1.155 65 W CA -0.551 56.910 57.345 0.193 0.000 1.165 65 W CB 1.070 30.679 29.460 0.248 0.000 1.435 65 W HN 0.960 nan 8.180 nan 0.000 0.546 66 G N 0.138 109.302 108.800 0.607 0.000 2.766 66 G HA2 0.873 4.826 3.960 -0.012 0.000 0.288 66 G HA3 0.873 4.826 3.960 -0.012 0.000 0.288 66 G C -2.003 173.424 174.900 0.877 0.000 1.408 66 G CA -0.640 44.850 45.100 0.650 0.000 0.852 66 G HN 1.349 nan 8.290 nan 0.000 0.487 67 A N -0.354 123.020 122.820 0.924 0.000 2.517 67 A HA 0.911 5.223 4.320 -0.012 0.000 0.297 67 A C -0.175 177.897 177.584 0.814 0.000 1.050 67 A CA 0.156 52.743 52.037 0.917 0.000 0.694 67 A CB 1.563 21.090 19.000 0.878 0.000 1.277 67 A HN 1.843 nan 8.150 nan 0.000 0.400 68 T N -0.943 114.067 114.554 0.760 0.000 2.888 68 T HA 0.835 5.178 4.350 -0.012 0.000 0.288 68 T C 0.382 175.326 174.700 0.408 0.000 1.063 68 T CA -0.110 62.291 62.100 0.503 0.000 1.010 68 T CB 1.282 70.417 68.868 0.446 0.000 1.214 68 T HN 2.158 nan 8.240 nan 0.000 0.533 69 A N 0.124 123.119 122.820 0.291 0.000 2.531 69 A HA 0.535 4.848 4.320 -0.012 0.000 0.236 69 A C 0.928 178.631 177.584 0.198 0.000 1.062 69 A CA 0.046 52.227 52.037 0.240 0.000 0.760 69 A CB -0.805 18.299 19.000 0.173 0.000 0.995 69 A HN 1.359 nan 8.150 nan 0.000 0.501 70 G N 2.210 111.125 108.800 0.191 0.000 2.356 70 G HA2 0.515 4.468 3.960 -0.012 0.000 0.300 70 G HA3 0.515 4.468 3.960 -0.012 0.000 0.300 70 G C -2.489 172.537 174.900 0.210 0.000 1.107 70 G CA -1.096 44.094 45.100 0.150 0.000 0.960 70 G HN 0.520 nan 8.290 nan 0.000 0.418 71 P HA 0.219 nan 4.420 nan 0.000 0.208 71 P C -0.654 176.855 177.300 0.350 0.000 1.863 71 P CA -0.035 63.269 63.100 0.339 0.000 1.037 71 P CB 0.373 32.301 31.700 0.380 0.000 1.881 72 Q N 0.124 120.083 119.800 0.266 0.000 2.345 72 Q HA 0.260 4.593 4.340 -0.012 0.000 0.275 72 Q C -1.201 174.875 176.000 0.127 0.000 1.063 72 Q CA -0.727 55.173 55.803 0.162 0.000 0.819 72 Q CB 2.238 31.025 28.738 0.082 0.000 1.356 72 Q HN 0.013 nan 8.270 nan 0.000 0.418 73 D N 1.907 122.347 120.400 0.066 0.000 2.435 73 D HA 0.137 4.770 4.640 -0.012 0.000 0.230 73 D C 0.718 177.028 176.300 0.017 0.000 1.215 73 D CA -0.057 53.962 54.000 0.032 0.000 0.947 73 D CB 0.717 41.509 40.800 -0.013 0.000 1.048 73 D HN 0.415 nan 8.370 nan 0.000 0.512 74 V N 1.503 121.477 119.914 0.100 0.000 3.621 74 V HA 0.267 4.380 4.120 -0.012 0.000 0.285 74 V C 0.424 176.635 176.094 0.195 0.000 1.346 74 V CA -0.159 62.224 62.300 0.138 0.000 1.104 74 V CB 0.215 32.224 31.823 0.311 0.000 0.913 74 V HN 0.176 nan 8.190 nan 0.000 0.432 75 V N 2.284 122.308 119.914 0.184 0.000 2.349 75 V HA 0.543 4.656 4.120 -0.012 0.000 0.284 75 V C -1.122 175.070 176.094 0.163 0.000 1.014 75 V CA -0.382 62.033 62.300 0.191 0.000 0.826 75 V CB 1.120 33.035 31.823 0.153 0.000 1.009 75 V HN 0.320 nan 8.190 nan 0.000 0.431 76 D N 4.176 124.742 120.400 0.277 0.000 2.168 76 D HA 0.571 5.204 4.640 -0.012 0.000 0.246 76 D C -0.267 175.957 176.300 -0.127 0.000 1.050 76 D CA -0.147 53.906 54.000 0.088 0.000 0.857 76 D CB 2.639 43.581 40.800 0.236 0.000 1.169 76 D HN 0.326 nan 8.370 nan 0.000 0.453 77 I N 2.163 122.597 120.570 -0.228 0.000 2.392 77 I HA 0.239 4.402 4.170 -0.012 0.000 0.295 77 I C -0.694 175.187 176.117 -0.394 0.000 0.985 77 I CA -0.748 60.433 61.300 -0.197 0.000 1.221 77 I CB 0.908 38.862 38.000 -0.076 0.000 1.366 77 I HN 0.187 nan 8.210 nan 0.000 0.467 78 Y N 3.782 123.966 120.300 -0.194 0.000 2.393 78 Y HA 0.342 4.885 4.550 -0.012 0.000 0.341 78 Y C -0.052 175.735 175.900 -0.189 0.000 0.988 78 Y CA -0.844 57.080 58.100 -0.293 0.000 1.078 78 Y CB 1.593 39.574 38.460 -0.798 0.000 1.203 78 Y HN 0.446 nan 8.280 nan 0.000 0.453 79 Q N 1.497 121.313 119.800 0.027 0.000 2.271 79 Q HA 0.675 5.008 4.340 -0.012 0.000 0.258 79 Q C -1.494 174.459 176.000 -0.078 0.000 0.936 79 Q CA -0.907 54.842 55.803 -0.091 0.000 0.909 79 Q CB 1.941 30.655 28.738 -0.041 0.000 1.253 79 Q HN 0.623 nan 8.270 nan 0.000 0.440 80 E N 1.697 121.817 120.200 -0.133 0.000 2.293 80 E HA 0.260 4.603 4.350 -0.012 0.000 0.270 80 E C -1.489 175.124 176.600 0.022 0.000 0.879 80 E CA -1.127 55.290 56.400 0.029 0.000 0.756 80 E CB 2.063 31.854 29.700 0.151 0.000 1.208 80 E HN 0.604 nan 8.360 nan 0.000 0.428 81 K N 2.554 123.024 120.400 0.117 0.000 2.339 81 K HA 0.329 4.642 4.320 -0.012 0.000 0.286 81 K C -0.638 176.183 176.600 0.369 0.000 1.050 81 K CA -0.323 56.065 56.287 0.168 0.000 0.956 81 K CB 0.527 33.104 32.500 0.128 0.000 0.990 81 K HN 0.341 nan 8.250 nan 0.000 0.475 82 L N 2.582 123.947 121.223 0.237 0.000 2.312 82 L HA 0.179 4.512 4.340 -0.012 0.000 0.281 82 L C 0.449 177.359 176.870 0.066 0.000 1.070 82 L CA -0.993 53.960 54.840 0.188 0.000 0.805 82 L CB 0.832 42.966 42.059 0.124 0.000 1.174 82 L HN 0.722 nan 8.230 nan 0.000 0.434 83 N N 3.818 122.310 118.700 -0.346 0.000 2.440 83 N HA 0.032 4.765 4.740 -0.012 0.000 0.265 83 N C -1.769 173.592 175.510 -0.249 0.000 1.239 83 N CA -1.290 51.364 53.050 -0.660 0.000 0.909 83 N CB 1.269 38.965 38.487 -1.318 0.000 1.066 83 N HN 0.293 nan 8.380 nan 0.000 0.474 84 P HA -0.083 nan 4.420 nan 0.000 0.219 84 P C 0.687 177.936 177.300 -0.085 0.000 1.146 84 P CA 1.127 64.200 63.100 -0.045 0.000 0.808 84 P CB 0.391 32.093 31.700 0.004 0.000 0.779 85 S N -0.134 115.483 115.700 -0.138 0.000 2.327 85 S HA -0.009 4.454 4.470 -0.012 0.000 0.213 85 S C 0.981 175.487 174.600 -0.157 0.000 1.032 85 S CA 0.617 58.737 58.200 -0.134 0.000 0.960 85 S CB -0.503 62.614 63.200 -0.138 0.000 0.900 85 S HN 0.241 nan 8.310 nan 0.000 0.469 86 R N 1.459 121.821 120.500 -0.231 0.000 2.280 86 R HA 0.679 5.012 4.340 -0.012 0.000 0.326 86 R C 0.403 176.580 176.300 -0.204 0.000 1.080 86 R CA -0.060 55.917 56.100 -0.204 0.000 1.002 86 R CB 0.537 30.711 30.300 -0.211 0.000 1.136 86 R HN 0.236 nan 8.270 nan 0.000 0.509 87 A N 2.713 125.450 122.820 -0.138 0.000 2.178 87 A HA -0.166 4.147 4.320 -0.012 0.000 0.218 87 A C 0.739 178.246 177.584 -0.129 0.000 1.157 87 A CA 1.194 53.185 52.037 -0.077 0.000 0.689 87 A CB -0.293 18.689 19.000 -0.030 0.000 0.787 87 A HN 0.823 nan 8.150 nan 0.000 0.465 88 D N -1.265 119.022 120.400 -0.188 0.000 2.395 88 D HA 0.144 4.777 4.640 -0.012 0.000 0.226 88 D C 0.314 176.553 176.300 -0.102 0.000 1.146 88 D CA -0.004 53.819 54.000 -0.295 0.000 0.830 88 D CB -0.274 40.426 40.800 -0.167 0.000 0.958 88 D HN 0.483 nan 8.370 nan 0.000 0.501 89 Q N 0.460 120.219 119.800 -0.068 0.000 2.275 89 Q HA 0.283 4.616 4.340 -0.012 0.000 0.266 89 Q C -1.251 174.822 176.000 0.120 0.000 1.002 89 Q CA -0.977 54.824 55.803 -0.004 0.000 0.761 89 Q CB 1.218 29.870 28.738 -0.145 0.000 1.255 89 Q HN 0.294 nan 8.270 nan 0.000 0.446 90 Y N 1.713 122.134 120.300 0.202 0.000 2.616 90 Y HA 0.717 5.260 4.550 -0.012 0.000 0.389 90 Y C -0.818 175.505 175.900 0.706 0.000 1.342 90 Y CA -0.791 57.539 58.100 0.384 0.000 1.625 90 Y CB 0.803 39.396 38.460 0.222 0.000 1.685 90 Y HN 0.573 nan 8.280 nan 0.000 0.650 91 W N 1.851 123.362 121.300 0.352 0.000 2.802 91 W HA 0.246 4.899 4.660 -0.012 0.000 0.331 91 W C -1.610 175.051 176.519 0.236 0.000 1.021 91 W CA -1.900 55.469 57.345 0.041 0.000 1.259 91 W CB 1.616 30.922 29.460 -0.256 0.000 1.323 91 W HN 0.655 nan 8.180 nan 0.000 0.432 92 F N 4.054 124.117 119.950 0.189 0.000 2.485 92 F HA 0.380 4.900 4.527 -0.012 0.000 0.274 92 F C -0.125 175.807 175.800 0.220 0.000 0.963 92 F CA 0.889 59.061 58.000 0.287 0.000 1.169 92 F CB 0.099 39.220 39.000 0.202 0.000 1.145 92 F HN 0.308 nan 8.300 nan 0.000 0.682 93 N N 0.245 118.822 118.700 -0.205 0.000 4.937 93 N HA 0.045 4.778 4.740 -0.012 0.000 0.165 93 N C -1.718 173.621 175.510 -0.284 0.000 1.017 93 N CA -0.040 52.833 53.050 -0.295 0.000 1.167 93 N CB -0.368 37.806 38.487 -0.522 0.000 1.558 93 N HN 0.054 nan 8.380 nan 0.000 0.908 94 N N 1.487 120.033 118.700 -0.257 0.000 2.214 94 N HA 0.532 5.265 4.740 -0.012 0.000 0.214 94 N C -0.721 174.490 175.510 -0.498 0.000 1.132 94 N CA 0.562 53.500 53.050 -0.187 0.000 0.856 94 N CB 0.549 38.983 38.487 -0.088 0.000 1.020 94 N HN 0.731 nan 8.380 nan 0.000 0.509 95 A N -0.941 121.354 122.820 -0.875 0.000 2.507 95 A HA 0.574 4.887 4.320 -0.012 0.000 0.284 95 A C -1.267 175.451 177.584 -1.443 0.000 1.281 95 A CA -0.799 50.401 52.037 -1.394 0.000 0.744 95 A CB 0.096 18.687 19.000 -0.682 0.000 1.332 95 A HN 0.279 nan 8.150 nan 0.000 0.454 96 W N 1.205 121.917 121.300 -0.979 0.000 2.347 96 W HA 0.372 5.025 4.660 -0.012 0.000 0.333 96 W C 0.729 176.954 176.519 -0.490 0.000 1.383 96 W CA 0.156 57.146 57.345 -0.592 0.000 1.283 96 W CB 0.448 29.720 29.460 -0.313 0.000 1.253 96 W HN 0.339 nan 8.180 nan 0.000 0.563 97 R N 1.947 122.252 120.500 -0.324 0.000 2.514 97 R HA 0.264 4.597 4.340 -0.012 0.000 0.301 97 R C -0.003 176.080 176.300 -0.362 0.000 0.962 97 R CA -0.733 55.098 56.100 -0.448 0.000 0.882 97 R CB 1.354 31.219 30.300 -0.725 0.000 1.143 97 R HN 0.458 nan 8.270 nan 0.000 0.452 98 T N 0.273 114.777 114.554 -0.084 0.000 2.851 98 T HA 0.296 4.639 4.350 -0.012 0.000 0.298 98 T C 0.923 175.774 174.700 0.252 0.000 0.977 98 T CA -0.489 61.653 62.100 0.070 0.000 1.126 98 T CB 0.713 69.623 68.868 0.070 0.000 0.916 98 T HN 0.353 nan 8.240 nan 0.000 0.529 99 M N 2.856 122.667 119.600 0.351 0.000 2.217 99 M HA 0.173 4.646 4.480 -0.012 0.000 0.354 99 M C 0.834 177.393 176.300 0.431 0.000 1.225 99 M CA -0.071 55.497 55.300 0.447 0.000 1.137 99 M CB 0.548 33.383 32.600 0.392 0.000 1.576 99 M HN 0.731 nan 8.290 nan 0.000 0.461 100 E N 2.472 122.862 120.200 0.317 0.000 2.392 100 E HA 0.100 4.442 4.350 -0.012 0.000 0.259 100 E C -0.637 176.069 176.600 0.176 0.000 1.108 100 E CA -0.057 56.462 56.400 0.198 0.000 0.916 100 E CB 0.761 30.518 29.700 0.096 0.000 0.989 100 E HN 0.501 nan 8.360 nan 0.000 0.432 101 Q N 1.226 121.019 119.800 -0.011 0.000 2.289 101 Q HA 0.491 4.824 4.340 -0.012 0.000 0.270 101 Q C -1.172 174.711 176.000 -0.196 0.000 1.038 101 Q CA -1.045 54.602 55.803 -0.260 0.000 0.812 101 Q CB 1.853 30.297 28.738 -0.489 0.000 1.300 101 Q HN 0.455 nan 8.270 nan 0.000 0.427 102 R N 0.656 121.024 120.500 -0.219 0.000 2.561 102 R HA 0.635 4.968 4.340 -0.012 0.000 0.297 102 R C -1.428 174.768 176.300 -0.175 0.000 0.969 102 R CA -1.092 54.916 56.100 -0.153 0.000 0.879 102 R CB 1.328 31.572 30.300 -0.093 0.000 1.178 102 R HN 0.492 nan 8.270 nan 0.000 0.445 103 K N 1.316 121.632 120.400 -0.140 0.000 2.130 103 K HA 0.469 4.782 4.320 -0.012 0.000 0.268 103 K C -0.809 175.743 176.600 -0.079 0.000 0.983 103 K CA -0.865 55.349 56.287 -0.122 0.000 0.893 103 K CB 1.479 33.913 32.500 -0.110 0.000 1.066 103 K HN 0.557 nan 8.250 nan 0.000 0.450 104 E N 0.906 121.067 120.200 -0.065 0.000 2.256 104 E HA 0.388 4.731 4.350 -0.012 0.000 0.267 104 E C -1.073 175.508 176.600 -0.031 0.000 0.892 104 E CA -0.776 55.599 56.400 -0.042 0.000 0.775 104 E CB 1.189 30.868 29.700 -0.034 0.000 1.207 104 E HN 0.402 nan 8.360 nan 0.000 0.420 105 R N 3.378 123.864 120.500 -0.025 0.000 2.295 105 R HA 0.469 4.802 4.340 -0.012 0.000 0.324 105 R C -0.669 175.623 176.300 -0.013 0.000 0.968 105 R CA -0.622 55.467 56.100 -0.019 0.000 0.837 105 R CB 0.656 30.944 30.300 -0.019 0.000 1.133 105 R HN 0.532 nan 8.270 nan 0.000 0.450 106 I N 3.286 123.850 120.570 -0.009 0.000 2.354 106 I HA 0.213 4.376 4.170 -0.012 0.000 0.286 106 I C 0.435 176.550 176.117 -0.004 0.000 1.007 106 I CA -0.483 60.813 61.300 -0.006 0.000 1.167 106 I CB 1.591 39.591 38.000 -0.001 0.000 1.320 106 I HN 0.212 nan 8.210 nan 0.000 0.458 107 Q N 4.777 124.573 119.800 -0.005 0.000 2.314 107 Q HA 0.463 4.796 4.340 -0.012 0.000 0.258 107 Q C -0.801 175.198 176.000 -0.002 0.000 0.954 107 Q CA -0.302 55.499 55.803 -0.004 0.000 0.890 107 Q CB 2.209 30.944 28.738 -0.006 0.000 1.210 107 Q HN 0.449 nan 8.270 nan 0.000 0.410 108 V N 2.859 122.773 119.914 -0.000 0.000 2.604 108 V HA 0.345 4.457 4.120 -0.012 0.000 0.305 108 V C -0.183 175.912 176.094 0.002 0.000 1.043 108 V CA -0.895 61.407 62.300 0.002 0.000 0.888 108 V CB 1.843 33.668 31.823 0.004 0.000 0.995 108 V HN 0.688 nan 8.190 nan 0.000 0.429 109 R N 2.625 123.127 120.500 0.003 0.000 2.347 109 R HA 0.495 4.828 4.340 -0.012 0.000 0.304 109 R C 1.245 177.548 176.300 0.005 0.000 1.072 109 R CA 1.198 57.300 56.100 0.004 0.000 0.980 109 R CB 0.304 30.607 30.300 0.005 0.000 0.986 109 R HN 1.146 nan 8.270 nan 0.000 0.448 110 G N 2.405 111.208 108.800 0.004 0.000 2.284 110 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.247 110 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.247 110 G C -0.004 174.899 174.900 0.005 0.000 1.012 110 G CA 0.353 45.456 45.100 0.005 0.000 0.618 110 G HN 0.585 nan 8.290 nan 0.000 0.521 111 Q N -0.099 119.704 119.800 0.004 0.000 2.416 111 Q HA 0.736 5.069 4.340 -0.012 0.000 0.279 111 Q C 0.253 176.255 176.000 0.003 0.000 1.101 111 Q CA -0.439 55.367 55.803 0.004 0.000 0.830 111 Q CB 2.021 30.762 28.738 0.006 0.000 1.402 111 Q HN 0.759 nan 8.270 nan 0.000 0.445 112 A N 0.946 123.767 122.820 0.002 0.000 2.406 112 A HA 0.166 4.479 4.320 -0.012 0.000 0.243 112 A C -0.695 176.889 177.584 0.001 0.000 1.082 112 A CA -0.300 51.737 52.037 0.001 0.000 0.786 112 A CB -0.003 18.998 19.000 0.001 0.000 1.029 112 A HN 0.642 nan 8.150 nan 0.000 0.495 113 D N 0.815 121.215 120.400 -0.001 0.000 2.424 113 D HA 0.334 4.967 4.640 -0.012 0.000 0.244 113 D C 0.194 176.492 176.300 -0.002 0.000 1.134 113 D CA 0.755 54.754 54.000 -0.002 0.000 0.881 113 D CB 0.426 41.222 40.800 -0.005 0.000 1.191 113 D HN 0.404 nan 8.370 nan 0.000 0.445 114 R N 1.748 122.248 120.500 -0.001 0.000 2.407 114 R HA 0.352 4.685 4.340 -0.012 0.000 0.303 114 R C -0.127 176.171 176.300 -0.003 0.000 0.981 114 R CA -0.666 55.435 56.100 0.001 0.000 0.905 114 R CB 1.582 31.886 30.300 0.006 0.000 1.099 114 R HN 0.473 nan 8.270 nan 0.000 0.459 115 E N 3.939 124.136 120.200 -0.006 0.000 2.166 115 E HA 0.308 4.651 4.350 -0.012 0.000 0.275 115 E C -0.826 175.765 176.600 -0.014 0.000 0.941 115 E CA -0.631 55.761 56.400 -0.014 0.000 0.784 115 E CB 1.267 30.955 29.700 -0.019 0.000 1.115 115 E HN 0.447 nan 8.360 nan 0.000 0.399 116 M N 1.643 121.230 119.600 -0.022 0.000 2.716 116 M HA 0.566 5.039 4.480 -0.012 0.000 0.307 116 M C -0.823 175.437 176.300 -0.068 0.000 1.223 116 M CA -0.677 54.609 55.300 -0.023 0.000 0.871 116 M CB 2.323 34.921 32.600 -0.003 0.000 1.739 116 M HN 0.292 nan 8.290 nan 0.000 0.475 117 T N 1.652 116.149 114.554 -0.096 0.000 2.848 117 T HA 0.688 5.031 4.350 -0.012 0.000 0.285 117 T C -1.279 173.260 174.700 -0.269 0.000 0.995 117 T CA -0.639 61.316 62.100 -0.242 0.000 0.970 117 T CB 0.628 69.271 68.868 -0.374 0.000 0.976 117 T HN 0.631 nan 8.240 nan 0.000 0.441 118 I N 4.961 125.363 120.570 -0.281 0.000 2.339 118 I HA 0.436 4.599 4.170 -0.012 0.000 0.290 118 I C -0.602 175.388 176.117 -0.211 0.000 0.994 118 I CA -0.778 60.435 61.300 -0.145 0.000 1.191 118 I CB 1.170 39.138 38.000 -0.054 0.000 1.343 118 I HN 0.607 nan 8.210 nan 0.000 0.458 119 W N 6.133 127.501 121.300 0.114 0.000 2.376 119 W HA 0.630 5.283 4.660 -0.012 0.000 0.322 119 W C 0.325 176.862 176.519 0.029 0.000 1.160 119 W CA -0.514 56.898 57.345 0.110 0.000 1.218 119 W CB 0.993 30.596 29.460 0.238 0.000 1.205 119 W HN 0.358 nan 8.180 nan 0.000 0.559 120 R N 1.675 122.326 120.500 0.251 0.000 2.564 120 R HA 0.546 4.879 4.340 -0.012 0.000 0.284 120 R C -0.832 175.467 176.300 -0.002 0.000 1.031 120 R CA -0.313 55.833 56.100 0.077 0.000 0.904 120 R CB 1.449 31.764 30.300 0.024 0.000 1.199 120 R HN 0.471 nan 8.270 nan 0.000 0.443 121 T N 2.094 116.559 114.554 -0.148 0.000 2.893 121 T HA 0.114 4.457 4.350 -0.012 0.000 0.279 121 T C 1.135 175.584 174.700 -0.418 0.000 0.991 121 T CA -0.489 61.373 62.100 -0.395 0.000 0.950 121 T CB 1.466 69.934 68.868 -0.667 0.000 1.223 121 T HN 0.432 nan 8.240 nan 0.000 0.585 122 V N 0.533 120.048 119.914 -0.665 0.000 2.453 122 V HA -0.266 3.847 4.120 -0.012 0.000 0.252 122 V C 1.906 177.553 176.094 -0.745 0.000 1.068 122 V CA 2.197 64.050 62.300 -0.746 0.000 1.070 122 V CB -0.857 30.242 31.823 -1.207 0.000 0.664 122 V HN 0.848 nan 8.190 nan 0.000 0.461 123 H N -0.462 118.312 119.070 -0.494 0.000 2.329 123 H HA 0.510 5.059 4.556 -0.012 0.000 0.306 123 H C 0.976 176.149 175.328 -0.259 0.000 1.062 123 H CA 0.809 56.595 56.048 -0.436 0.000 1.364 123 H CB -0.107 29.375 29.762 -0.468 0.000 1.409 123 H HN 0.599 nan 8.280 nan 0.000 0.519 124 G N -0.838 107.916 108.800 -0.076 0.000 2.335 124 G HA2 0.183 4.136 3.960 -0.012 0.000 0.291 124 G HA3 0.183 4.136 3.960 -0.012 0.000 0.291 124 G C -2.882 171.993 174.900 -0.040 0.000 1.261 124 G CA -0.984 44.078 45.100 -0.064 0.000 0.871 124 G HN -0.058 nan 8.290 nan 0.000 0.491 125 P HA 0.339 nan 4.420 nan 0.000 0.271 125 P C 0.074 177.387 177.300 0.021 0.000 1.216 125 P CA 0.003 63.115 63.100 0.019 0.000 0.771 125 P CB 1.329 33.043 31.700 0.024 0.000 0.864 126 V N 5.687 125.628 119.914 0.044 0.000 2.415 126 V HA -0.011 4.102 4.120 -0.012 0.000 0.267 126 V C 1.897 178.002 176.094 0.019 0.000 1.042 126 V CA 0.367 62.646 62.300 -0.035 0.000 1.000 126 V CB 0.164 31.892 31.823 -0.157 0.000 1.015 126 V HN 0.544 nan 8.190 nan 0.000 0.478 127 M N 2.711 122.314 119.600 0.006 0.000 2.287 127 M HA 0.125 4.598 4.480 -0.012 0.000 0.266 127 M C 0.801 177.134 176.300 0.055 0.000 1.079 127 M CA 1.138 56.464 55.300 0.044 0.000 1.146 127 M CB -0.167 32.452 32.600 0.033 0.000 1.374 127 M HN 0.713 nan 8.290 nan 0.000 0.435 128 Q N -0.647 119.168 119.800 0.025 0.000 2.331 128 Q HA 0.391 4.724 4.340 -0.012 0.000 0.272 128 Q C -1.938 174.028 176.000 -0.057 0.000 1.062 128 Q CA -0.324 55.519 55.803 0.066 0.000 0.806 128 Q CB 2.386 31.183 28.738 0.099 0.000 1.312 128 Q HN 0.045 nan 8.270 nan 0.000 0.431 129 F N 2.096 122.016 119.950 -0.050 0.000 2.427 129 F HA 0.313 4.833 4.527 -0.012 0.000 0.346 129 F C -0.071 175.558 175.800 -0.284 0.000 1.120 129 F CA -0.434 57.402 58.000 -0.273 0.000 1.033 129 F CB 1.507 40.200 39.000 -0.511 0.000 1.126 129 F HN 0.383 nan 8.300 nan 0.000 0.462 130 D N 3.691 124.039 120.400 -0.088 0.000 2.454 130 D HA 0.135 4.768 4.640 -0.012 0.000 0.247 130 D C 0.133 176.409 176.300 -0.041 0.000 1.129 130 D CA -0.184 53.800 54.000 -0.028 0.000 0.877 130 D CB 0.642 41.496 40.800 0.091 0.000 1.082 130 D HN 0.380 nan 8.370 nan 0.000 0.537 131 Y N 1.721 122.095 120.300 0.124 0.000 2.243 131 Y HA -0.090 4.453 4.550 -0.012 0.000 0.293 131 Y C 2.033 177.962 175.900 0.050 0.000 1.124 131 Y CA 1.318 59.464 58.100 0.076 0.000 1.159 131 Y CB -0.149 38.333 38.460 0.036 0.000 1.008 131 Y HN 0.444 nan 8.280 nan 0.000 0.527 132 D N -1.042 119.479 120.400 0.203 0.000 2.224 132 D HA -0.144 4.489 4.640 -0.012 0.000 0.205 132 D C 1.561 177.916 176.300 0.092 0.000 0.965 132 D CA 1.119 55.194 54.000 0.125 0.000 0.852 132 D CB -0.519 40.342 40.800 0.102 0.000 0.947 132 D HN 0.331 nan 8.370 nan 0.000 0.494 133 Q N -0.325 119.526 119.800 0.086 0.000 2.424 133 Q HA 0.136 4.469 4.340 -0.012 0.000 0.204 133 Q C 0.969 176.998 176.000 0.049 0.000 0.933 133 Q CA 0.477 56.317 55.803 0.062 0.000 0.929 133 Q CB 0.354 29.131 28.738 0.065 0.000 1.037 133 Q HN 0.496 nan 8.270 nan 0.000 0.511 134 G N 1.013 109.852 108.800 0.065 0.000 2.272 134 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.280 134 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.280 134 G C -0.229 174.680 174.900 0.015 0.000 1.067 134 G CA 0.287 45.429 45.100 0.070 0.000 0.902 134 G HN 0.472 nan 8.290 nan 0.000 0.500 135 A N -1.066 121.709 122.820 -0.074 0.000 2.455 135 A HA 1.069 5.382 4.320 -0.012 0.000 0.300 135 A C -0.038 177.272 177.584 -0.457 0.000 1.040 135 A CA 0.360 52.246 52.037 -0.253 0.000 0.697 135 A CB 1.717 20.518 19.000 -0.331 0.000 1.265 135 A HN 2.133 nan 8.150 nan 0.000 0.407 136 A N 1.245 123.737 122.820 -0.547 0.000 2.355 136 A HA 0.769 5.082 4.320 -0.012 0.000 0.317 136 A C -1.486 175.690 177.584 -0.679 0.000 1.094 136 A CA -0.410 51.205 52.037 -0.704 0.000 0.764 136 A CB 0.631 19.119 19.000 -0.853 0.000 1.230 136 A HN 0.802 nan 8.150 nan 0.000 0.448 137 Y N 1.595 121.723 120.300 -0.287 0.000 2.331 137 Y HA 0.495 5.038 4.550 -0.012 0.000 0.338 137 Y C 0.915 176.709 175.900 -0.177 0.000 0.976 137 Y CA -0.265 57.724 58.100 -0.184 0.000 1.137 137 Y CB 1.808 40.186 38.460 -0.137 0.000 1.172 137 Y HN 0.692 nan 8.280 nan 0.000 0.478 138 S N 2.821 118.512 115.700 -0.015 0.000 2.593 138 S HA 0.579 5.042 4.470 -0.012 0.000 0.297 138 S C -0.841 173.774 174.600 0.025 0.000 1.112 138 S CA -1.214 56.974 58.200 -0.020 0.000 1.043 138 S CB 1.990 65.170 63.200 -0.034 0.000 1.054 138 S HN 0.636 nan 8.310 nan 0.000 0.516 139 K N 1.162 121.575 120.400 0.023 0.000 2.293 139 K HA 0.327 4.640 4.320 -0.012 0.000 0.267 139 K C -0.974 175.641 176.600 0.026 0.000 1.010 139 K CA -0.399 55.904 56.287 0.026 0.000 0.875 139 K CB 0.918 33.428 32.500 0.016 0.000 1.106 139 K HN 0.698 nan 8.250 nan 0.000 0.450 140 K N 4.341 124.781 120.400 0.066 0.000 2.274 140 K HA 0.302 4.615 4.320 -0.012 0.000 0.262 140 K C -0.860 175.789 176.600 0.081 0.000 0.961 140 K CA -0.673 55.640 56.287 0.043 0.000 0.833 140 K CB 0.999 33.521 32.500 0.038 0.000 1.102 140 K HN 0.504 nan 8.250 nan 0.000 0.436 141 R N 1.860 122.327 120.500 -0.055 0.000 2.532 141 R HA 0.168 4.500 4.340 -0.012 0.000 0.295 141 R C 0.637 176.935 176.300 -0.004 0.000 0.968 141 R CA -0.501 55.474 56.100 -0.210 0.000 0.916 141 R CB 1.702 31.478 30.300 -0.874 0.000 1.124 141 R HN 0.603 nan 8.270 nan 0.000 0.463 142 S N 2.156 117.922 115.700 0.110 0.000 2.470 142 S HA -0.012 4.451 4.470 -0.012 0.000 0.225 142 S C 0.808 175.574 174.600 0.275 0.000 1.006 142 S CA 0.268 58.643 58.200 0.292 0.000 0.934 142 S CB 0.210 63.541 63.200 0.218 0.000 0.778 142 S HN 0.796 nan 8.310 nan 0.000 0.517 143 W N 1.202 122.612 121.300 0.184 0.000 3.316 143 W HA 0.377 5.030 4.660 -0.011 0.000 0.327 143 W C -0.087 176.557 176.519 0.208 0.000 1.232 143 W CA -0.620 56.780 57.345 0.092 0.000 1.805 143 W CB -0.845 28.602 29.460 -0.022 0.000 1.090 143 W HN 0.192 nan 8.180 nan 0.000 0.654 144 D N 1.720 122.105 120.400 -0.026 0.000 2.434 144 D HA 0.189 4.821 4.640 -0.012 0.000 0.252 144 D C 1.416 177.794 176.300 0.130 0.000 1.185 144 D CA 2.011 55.985 54.000 -0.043 0.000 0.886 144 D CB 0.739 41.442 40.800 -0.161 0.000 1.148 144 D HN 0.359 nan 8.370 nan 0.000 0.483 145 G N 3.776 112.609 108.800 0.056 0.000 2.175 145 G HA2 -0.298 3.654 3.960 -0.012 0.000 0.244 145 G HA3 -0.298 3.654 3.960 -0.012 0.000 0.244 145 G C 0.290 174.990 174.900 -0.332 0.000 0.982 145 G CA 0.240 45.253 45.100 -0.144 0.000 0.641 145 G HN 0.581 nan 8.290 nan 0.000 0.527 146 Y N 0.226 120.583 120.300 0.096 0.000 2.715 146 Y HA 0.453 4.996 4.550 -0.012 0.000 0.255 146 Y C 1.753 177.679 175.900 0.043 0.000 1.139 146 Y CA 0.088 58.208 58.100 0.034 0.000 1.151 146 Y CB 0.556 38.963 38.460 -0.088 0.000 1.201 146 Y HN 0.248 nan 8.280 nan 0.000 0.556 147 E N 0.495 120.813 120.200 0.197 0.000 2.015 147 E HA -0.168 4.175 4.350 -0.012 0.000 0.191 147 E C 2.319 178.961 176.600 0.071 0.000 0.991 147 E CA 1.986 58.478 56.400 0.153 0.000 0.802 147 E CB -0.258 29.547 29.700 0.174 0.000 0.759 147 E HN 0.348 nan 8.360 nan 0.000 0.447 148 V N -0.654 119.290 119.914 0.050 0.000 2.626 148 V HA -0.224 3.889 4.120 -0.012 0.000 0.252 148 V C 2.174 178.291 176.094 0.037 0.000 1.067 148 V CA 1.921 64.237 62.300 0.027 0.000 1.081 148 V CB -0.546 31.282 31.823 0.010 0.000 0.686 148 V HN 0.199 nan 8.190 nan 0.000 0.468 149 Q N 0.676 120.509 119.800 0.055 0.000 2.119 149 Q HA -0.144 4.189 4.340 -0.012 0.000 0.201 149 Q C 2.342 178.372 176.000 0.050 0.000 0.972 149 Q CA 1.950 57.792 55.803 0.065 0.000 0.847 149 Q CB -0.069 28.743 28.738 0.123 0.000 0.903 149 Q HN 0.735 nan 8.270 nan 0.000 0.433 150 S N 0.490 116.215 115.700 0.042 0.000 2.387 150 S HA -0.087 4.375 4.470 -0.012 0.000 0.226 150 S C 1.819 176.508 174.600 0.148 0.000 1.026 150 S CA 0.641 58.866 58.200 0.040 0.000 0.972 150 S CB -0.103 63.089 63.200 -0.014 0.000 0.814 150 S HN 0.255 nan 8.310 nan 0.000 0.477 151 L N 1.303 122.585 121.223 0.098 0.000 1.970 151 L HA -0.102 4.231 4.340 -0.012 0.000 0.212 151 L C 2.228 179.162 176.870 0.107 0.000 1.071 151 L CA 1.410 56.297 54.840 0.079 0.000 0.751 151 L CB -0.600 41.455 42.059 -0.008 0.000 0.889 151 L HN 0.272 nan 8.230 nan 0.000 0.432 152 L N -1.149 120.121 121.223 0.077 0.000 2.046 152 L HA -0.200 4.133 4.340 -0.012 0.000 0.208 152 L C 2.737 179.665 176.870 0.098 0.000 1.077 152 L CA 1.141 56.026 54.840 0.075 0.000 0.747 152 L CB -0.842 41.248 42.059 0.051 0.000 0.896 152 L HN 0.278 nan 8.230 nan 0.000 0.432 153 A N -0.727 122.156 122.820 0.105 0.000 1.933 153 A HA -0.252 4.061 4.320 -0.012 0.000 0.218 153 A C 2.116 179.836 177.584 0.226 0.000 1.175 153 A CA 1.347 53.446 52.037 0.103 0.000 0.628 153 A CB -0.892 18.135 19.000 0.046 0.000 0.814 153 A HN 0.616 nan 8.150 nan 0.000 0.444 154 W N 0.394 121.758 121.300 0.107 0.000 2.388 154 W HA -0.068 4.584 4.660 -0.012 0.000 0.294 154 W C 1.873 178.299 176.519 -0.155 0.000 1.212 154 W CA 1.230 58.605 57.345 0.050 0.000 1.271 154 W CB -0.462 29.068 29.460 0.118 0.000 1.126 154 W HN 0.311 nan 8.180 nan 0.000 0.535 155 L N 1.590 122.921 121.223 0.181 0.000 2.141 155 L HA -0.166 4.167 4.340 -0.012 0.000 0.209 155 L C 1.041 177.971 176.870 0.100 0.000 1.094 155 L CA 1.766 56.664 54.840 0.097 0.000 0.763 155 L CB -1.001 41.111 42.059 0.088 0.000 0.908 155 L HN -0.121 nan 8.230 nan 0.000 0.437 156 N N 0.033 118.752 118.700 0.031 0.000 2.383 156 N HA -0.044 4.689 4.740 -0.012 0.000 0.192 156 N C 1.689 177.067 175.510 -0.220 0.000 1.141 156 N CA 0.866 53.878 53.050 -0.064 0.000 0.851 156 N CB 0.091 38.554 38.487 -0.040 0.000 0.976 156 N HN 0.443 nan 8.380 nan 0.000 0.465 157 V N -2.079 117.621 119.914 -0.356 0.000 2.970 157 V HA 0.104 4.217 4.120 -0.012 0.000 0.260 157 V C 2.057 177.767 176.094 -0.640 0.000 1.100 157 V CA 1.272 63.222 62.300 -0.585 0.000 1.122 157 V CB -0.837 30.379 31.823 -1.012 0.000 0.721 157 V HN 0.117 nan 8.190 nan 0.000 0.483 158 A N 0.685 123.199 122.820 -0.511 0.000 1.930 158 A HA -0.098 4.215 4.320 -0.012 0.000 0.217 158 A C 2.316 179.748 177.584 -0.253 0.000 1.175 158 A CA 1.867 53.735 52.037 -0.283 0.000 0.627 158 A CB -0.455 18.571 19.000 0.043 0.000 0.815 158 A HN 0.587 nan 8.150 nan 0.000 0.443 159 K N -0.130 120.053 120.400 -0.361 0.000 2.228 159 K HA 0.184 4.497 4.320 -0.012 0.000 0.202 159 K C 0.917 177.436 176.600 -0.136 0.000 1.051 159 K CA 0.372 56.471 56.287 -0.313 0.000 0.960 159 K CB -0.266 32.023 32.500 -0.351 0.000 0.743 159 K HN 0.446 nan 8.250 nan 0.000 0.458 160 A N 1.619 124.385 122.820 -0.090 0.000 2.540 160 A HA -0.008 4.305 4.320 -0.012 0.000 0.239 160 A C 0.631 178.281 177.584 0.110 0.000 1.061 160 A CA 0.246 52.308 52.037 0.041 0.000 0.758 160 A CB 0.208 19.302 19.000 0.155 0.000 0.991 160 A HN 0.324 nan 8.150 nan 0.000 0.502 161 R N 0.951 121.528 120.500 0.129 0.000 2.342 161 R HA 0.098 4.431 4.340 -0.012 0.000 0.204 161 R C -0.043 176.391 176.300 0.224 0.000 0.882 161 R CA 0.713 56.896 56.100 0.138 0.000 1.041 161 R CB 0.130 30.483 30.300 0.089 0.000 1.188 161 R HN 0.923 nan 8.270 nan 0.000 0.598 162 N N -1.543 117.316 118.700 0.266 0.000 3.038 162 N HA -0.008 4.725 4.740 -0.012 0.000 0.307 162 N C -0.045 175.677 175.510 0.354 0.000 1.441 162 N CA -1.011 52.248 53.050 0.349 0.000 0.772 162 N CB -0.114 38.511 38.487 0.232 0.000 1.651 162 N HN 0.013 nan 8.380 nan 0.000 0.593 163 W N -0.171 121.094 121.300 -0.058 0.000 2.409 163 W HA -0.106 4.548 4.660 -0.011 0.000 0.299 163 W C 1.127 177.483 176.519 -0.271 0.000 1.203 163 W CA 1.943 58.935 57.345 -0.588 0.000 1.298 163 W CB -0.311 28.600 29.460 -0.915 0.000 1.127 163 W HN 0.562 nan 8.180 nan 0.000 0.528 164 T N 0.925 115.329 114.554 -0.250 0.000 2.915 164 T HA -0.163 4.180 4.350 -0.012 0.000 0.269 164 T C 1.457 176.013 174.700 -0.239 0.000 1.071 164 T CA 1.756 63.670 62.100 -0.311 0.000 1.132 164 T CB -0.204 68.603 68.868 -0.101 0.000 0.878 164 T HN 0.264 nan 8.240 nan 0.000 0.479 165 E N -0.707 119.425 120.200 -0.112 0.000 2.216 165 E HA 0.012 4.354 4.350 -0.012 0.000 0.192 165 E C 1.581 178.134 176.600 -0.078 0.000 0.988 165 E CA 0.452 56.808 56.400 -0.073 0.000 0.834 165 E CB -0.128 29.573 29.700 0.001 0.000 0.772 165 E HN 0.528 nan 8.360 nan 0.000 0.479 166 F N 0.909 120.714 119.950 -0.241 0.000 2.146 166 F HA -0.138 4.382 4.527 -0.011 0.000 0.298 166 F C 1.756 177.407 175.800 -0.248 0.000 1.096 166 F CA 1.101 58.987 58.000 -0.190 0.000 1.275 166 F CB 0.137 39.047 39.000 -0.150 0.000 1.008 166 F HN -0.064 nan 8.300 nan 0.000 0.480 167 L N -0.499 120.514 121.223 -0.350 0.000 2.240 167 L HA -0.124 4.209 4.340 -0.012 0.000 0.211 167 L C 1.923 178.569 176.870 -0.372 0.000 1.106 167 L CA 1.298 55.926 54.840 -0.353 0.000 0.793 167 L CB -0.894 40.925 42.059 -0.400 0.000 0.927 167 L HN -0.002 nan 8.230 nan 0.000 0.446 168 D N -0.506 119.706 120.400 -0.314 0.000 2.263 168 D HA -0.212 4.421 4.640 -0.012 0.000 0.208 168 D C 2.181 178.331 176.300 -0.250 0.000 0.971 168 D CA 1.018 54.855 54.000 -0.273 0.000 0.867 168 D CB 0.298 40.983 40.800 -0.193 0.000 0.929 168 D HN 0.197 nan 8.370 nan 0.000 0.492 169 Q N -1.007 118.648 119.800 -0.241 0.000 2.396 169 Q HA 0.379 4.712 4.340 -0.012 0.000 0.220 169 Q C 1.712 177.589 176.000 -0.204 0.000 0.900 169 Q CA 0.856 56.547 55.803 -0.188 0.000 0.925 169 Q CB 0.044 28.673 28.738 -0.181 0.000 1.065 169 Q HN 0.202 nan 8.270 nan 0.000 0.535 170 A N -0.554 122.090 122.820 -0.293 0.000 2.014 170 A HA -0.091 4.221 4.320 -0.012 0.000 0.218 170 A C 2.122 179.459 177.584 -0.411 0.000 1.163 170 A CA 1.537 53.270 52.037 -0.506 0.000 0.652 170 A CB -0.686 18.085 19.000 -0.382 0.000 0.808 170 A HN 0.333 nan 8.150 nan 0.000 0.449 171 S N -0.215 115.197 115.700 -0.479 0.000 2.399 171 S HA -0.154 4.309 4.470 -0.012 0.000 0.231 171 S C 1.845 176.311 174.600 -0.222 0.000 1.022 171 S CA 1.683 59.507 58.200 -0.626 0.000 0.983 171 S CB -0.297 62.323 63.200 -0.967 0.000 0.803 171 S HN 0.635 nan 8.310 nan 0.000 0.480 172 K N 0.223 120.506 120.400 -0.195 0.000 2.365 172 K HA 0.089 4.402 4.320 -0.012 0.000 0.199 172 K C 0.360 176.870 176.600 -0.150 0.000 1.045 172 K CA 0.285 56.522 56.287 -0.083 0.000 0.962 172 K CB -0.072 32.386 32.500 -0.070 0.000 0.759 172 K HN 0.364 nan 8.250 nan 0.000 0.469 173 M N 0.370 119.818 119.600 -0.254 0.000 2.238 173 M HA 0.028 4.501 4.480 -0.012 0.000 0.350 173 M C 0.945 176.959 176.300 -0.476 0.000 1.321 173 M CA 0.283 55.360 55.300 -0.372 0.000 1.097 173 M CB 0.867 33.115 32.600 -0.588 0.000 1.713 173 M HN 0.078 nan 8.290 nan 0.000 0.455 174 A N 4.347 126.789 122.820 -0.630 0.000 2.127 174 A HA 0.271 4.584 4.320 -0.012 0.000 0.204 174 A C 0.777 178.196 177.584 -0.275 0.000 1.243 174 A CA -0.122 51.372 52.037 -0.905 0.000 0.887 174 A CB 0.075 18.380 19.000 -1.158 0.000 0.933 174 A HN 0.820 nan 8.150 nan 0.000 0.479 175 I N -2.024 118.363 120.570 -0.306 0.000 2.720 175 I HA 0.471 4.634 4.170 -0.012 0.000 0.287 175 I C 0.347 176.324 176.117 -0.234 0.000 1.090 175 I CA -0.454 60.623 61.300 -0.370 0.000 1.384 175 I CB 1.150 38.805 38.000 -0.576 0.000 1.420 175 I HN -0.039 nan 8.210 nan 0.000 0.575 176 S N 5.012 120.635 115.700 -0.129 0.000 2.448 176 S HA 0.590 5.053 4.470 -0.012 0.000 0.279 176 S C -0.598 173.958 174.600 -0.073 0.000 1.195 176 S CA -0.364 57.795 58.200 -0.069 0.000 1.051 176 S CB -0.265 62.966 63.200 0.051 0.000 0.948 176 S HN 0.527 nan 8.310 nan 0.000 0.493 177 I N 4.965 125.443 120.570 -0.154 0.000 2.743 177 I HA 0.403 4.566 4.170 -0.012 0.000 0.292 177 I C -1.654 174.395 176.117 -0.114 0.000 1.343 177 I CA -0.452 60.792 61.300 -0.094 0.000 1.038 177 I CB 2.031 39.912 38.000 -0.198 0.000 1.311 177 I HN 0.490 nan 8.210 nan 0.000 0.426 178 N N 6.373 125.138 118.700 0.108 0.000 2.408 178 N HA 0.289 5.022 4.740 -0.012 0.000 0.257 178 N C -1.661 173.955 175.510 0.177 0.000 1.064 178 N CA -0.072 53.031 53.050 0.088 0.000 0.952 178 N CB 0.670 39.309 38.487 0.254 0.000 1.093 178 N HN 0.378 nan 8.380 nan 0.000 0.490 179 W N 2.525 123.645 121.300 -0.300 0.000 2.551 179 W HA 0.400 5.053 4.660 -0.012 0.000 0.330 179 W C -0.494 175.955 176.519 -0.117 0.000 1.063 179 W CA -0.609 56.700 57.345 -0.059 0.000 1.222 179 W CB 0.301 29.805 29.460 0.074 0.000 1.349 179 W HN 0.347 nan 8.180 nan 0.000 0.536 180 Y N 2.118 122.824 120.300 0.677 0.000 2.462 180 Y HA 0.391 4.934 4.550 -0.011 0.000 0.346 180 Y C -0.798 175.358 175.900 0.426 0.000 0.976 180 Y CA -1.477 56.955 58.100 0.553 0.000 1.044 180 Y CB 1.794 40.512 38.460 0.430 0.000 1.230 180 Y HN 0.333 nan 8.280 nan 0.000 0.455 181 Y N 1.718 122.232 120.300 0.358 0.000 2.429 181 Y HA 0.852 5.395 4.550 -0.012 0.000 0.342 181 Y C -1.027 174.996 175.900 0.204 0.000 1.004 181 Y CA -0.979 57.190 58.100 0.114 0.000 1.075 181 Y CB 1.441 39.964 38.460 0.105 0.000 1.214 181 Y HN 0.732 nan 8.280 nan 0.000 0.455 182 A N 4.680 127.258 122.820 -0.403 0.000 2.517 182 A HA 0.597 4.909 4.320 -0.012 0.000 0.297 182 A C -1.837 175.560 177.584 -0.312 0.000 1.050 182 A CA -0.568 51.367 52.037 -0.171 0.000 0.694 182 A CB 1.182 20.209 19.000 0.045 0.000 1.277 182 A HN 0.794 nan 8.150 nan 0.000 0.400 183 D N 0.198 120.547 120.400 -0.085 0.000 2.614 183 D HA 0.397 5.030 4.640 -0.012 0.000 0.264 183 D C 0.694 176.843 176.300 -0.253 0.000 1.092 183 D CA -0.366 53.549 54.000 -0.143 0.000 1.071 183 D CB 0.754 41.544 40.800 -0.017 0.000 1.443 183 D HN 0.435 nan 8.370 nan 0.000 0.528 184 K N -0.920 119.037 120.400 -0.739 0.000 2.365 184 K HA -0.063 4.250 4.320 -0.012 0.000 0.199 184 K C 0.840 177.228 176.600 -0.354 0.000 1.045 184 K CA 0.918 56.724 56.287 -0.802 0.000 0.962 184 K CB -0.509 31.436 32.500 -0.925 0.000 0.759 184 K HN 0.449 nan 8.250 nan 0.000 0.469 185 H N 0.076 119.118 119.070 -0.046 0.000 2.548 185 H HA 0.149 4.698 4.556 -0.012 0.000 0.268 185 H C 0.859 176.211 175.328 0.040 0.000 0.975 185 H CA 0.504 56.559 56.048 0.012 0.000 1.195 185 H CB 0.700 30.485 29.762 0.039 0.000 1.397 185 H HN 0.567 nan 8.280 nan 0.000 0.572 186 G N 0.267 109.153 108.800 0.145 0.000 2.143 186 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.175 186 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.175 186 G C -0.474 174.485 174.900 0.098 0.000 1.004 186 G CA -0.556 44.615 45.100 0.118 0.000 0.671 186 G HN 0.384 nan 8.290 nan 0.000 0.512 187 N N 0.462 119.252 118.700 0.151 0.000 2.421 187 N HA 0.665 5.398 4.740 -0.012 0.000 0.285 187 N C 0.070 175.711 175.510 0.218 0.000 1.027 187 N CA -0.153 52.971 53.050 0.123 0.000 0.918 187 N CB 1.509 40.154 38.487 0.263 0.000 1.152 187 N HN 0.552 nan 8.380 nan 0.000 0.485 188 I N -1.628 118.987 120.570 0.076 0.000 2.545 188 I HA 0.783 4.946 4.170 -0.012 0.000 0.292 188 I C 0.074 176.293 176.117 0.170 0.000 1.040 188 I CA -0.923 60.499 61.300 0.204 0.000 1.068 188 I CB 2.163 40.237 38.000 0.123 0.000 1.251 188 I HN 0.361 nan 8.210 nan 0.000 0.424 189 G N 3.388 112.428 108.800 0.400 0.000 2.680 189 G HA2 0.668 4.620 3.960 -0.012 0.000 0.290 189 G HA3 0.668 4.620 3.960 -0.012 0.000 0.290 189 G C -2.394 172.816 174.900 0.517 0.000 1.355 189 G CA -0.761 44.490 45.100 0.252 0.000 0.903 189 G HN 0.766 nan 8.290 nan 0.000 0.474 190 Y N 0.226 120.743 120.300 0.363 0.000 2.401 190 Y HA 0.609 5.153 4.550 -0.011 0.000 0.330 190 Y C -1.419 174.669 175.900 0.312 0.000 1.071 190 Y CA -0.979 57.315 58.100 0.323 0.000 1.049 190 Y CB 1.790 40.393 38.460 0.239 0.000 1.239 190 Y HN 0.525 nan 8.280 nan 0.000 0.437 191 V N 4.047 123.751 119.914 -0.349 0.000 2.735 191 V HA 0.559 4.672 4.120 -0.012 0.000 0.310 191 V C -0.379 175.270 176.094 -0.742 0.000 1.061 191 V CA -0.814 61.215 62.300 -0.452 0.000 0.913 191 V CB 1.787 33.590 31.823 -0.033 0.000 1.005 191 V HN 0.764 nan 8.190 nan 0.000 0.428 192 S N 4.631 119.929 115.700 -0.670 0.000 2.078 192 S HA 0.420 4.883 4.470 -0.012 0.000 0.168 192 S C -2.368 172.001 174.600 -0.385 0.000 1.542 192 S CA -1.269 56.658 58.200 -0.455 0.000 1.223 192 S CB 0.300 63.329 63.200 -0.284 0.000 1.152 192 S HN 0.661 nan 8.310 nan 0.000 0.452 193 P HA 0.520 nan 4.420 nan 0.000 0.275 193 P C -0.801 176.325 177.300 -0.290 0.000 1.227 193 P CA -0.093 62.779 63.100 -0.380 0.000 0.781 193 P CB 1.278 32.650 31.700 -0.545 0.000 0.906 194 A N 2.492 125.243 122.820 -0.115 0.000 2.599 194 A HA 0.487 4.800 4.320 -0.012 0.000 0.294 194 A C -1.387 176.316 177.584 0.198 0.000 1.055 194 A CA -0.559 51.469 52.037 -0.014 0.000 0.683 194 A CB 0.527 19.511 19.000 -0.028 0.000 1.278 194 A HN 0.220 nan 8.150 nan 0.000 0.412 195 F N 1.745 121.651 119.950 -0.072 0.000 2.509 195 F HA 0.347 4.867 4.527 -0.012 0.000 0.350 195 F C 0.272 176.013 175.800 -0.098 0.000 1.220 195 F CA -0.653 57.297 58.000 -0.084 0.000 1.151 195 F CB 0.025 38.972 39.000 -0.089 0.000 1.379 195 F HN 0.333 nan 8.300 nan 0.000 0.610 196 L N 6.679 127.895 121.223 -0.011 0.000 2.319 196 L HA 0.311 4.644 4.340 -0.012 0.000 0.280 196 L C -2.051 174.694 176.870 -0.207 0.000 1.099 196 L CA -1.828 52.944 54.840 -0.113 0.000 0.828 196 L CB 0.765 42.759 42.059 -0.110 0.000 1.150 196 L HN 0.262 nan 8.230 nan 0.000 0.442 197 P HA 0.092 nan 4.420 nan 0.000 0.292 197 P C -1.135 175.947 177.300 -0.363 0.000 1.287 197 P CA -0.647 62.147 63.100 -0.509 0.000 0.800 197 P CB 0.990 31.884 31.700 -1.342 0.000 0.945 198 Q N 3.520 123.207 119.800 -0.189 0.000 2.348 198 Q HA 0.076 4.409 4.340 -0.012 0.000 0.251 198 Q C 0.542 176.520 176.000 -0.038 0.000 1.113 198 Q CA 0.342 56.091 55.803 -0.091 0.000 0.902 198 Q CB 0.302 29.023 28.738 -0.027 0.000 1.333 198 Q HN 0.514 nan 8.270 nan 0.000 0.457 199 R N 2.765 123.228 120.500 -0.063 0.000 2.598 199 R HA 0.648 4.980 4.340 -0.012 0.000 0.279 199 R C -2.268 174.090 176.300 0.098 0.000 0.984 199 R CA -1.850 54.286 56.100 0.059 0.000 0.999 199 R CB 0.106 30.404 30.300 -0.003 0.000 1.114 199 R HN 0.181 nan 8.270 nan 0.000 0.493 200 P HA -0.003 nan 4.420 nan 0.000 0.269 200 P C -0.074 177.275 177.300 0.081 0.000 1.215 200 P CA -0.161 63.007 63.100 0.114 0.000 0.780 200 P CB 0.970 32.752 31.700 0.137 0.000 0.898 201 A N 2.161 125.017 122.820 0.060 0.000 2.168 201 A HA -0.114 4.199 4.320 -0.012 0.000 0.215 201 A C 1.420 179.032 177.584 0.046 0.000 1.152 201 A CA 1.096 53.160 52.037 0.045 0.000 0.716 201 A CB -0.708 18.313 19.000 0.035 0.000 0.794 201 A HN 0.486 nan 8.150 nan 0.000 0.465 202 D N -0.305 120.127 120.400 0.054 0.000 2.269 202 D HA -0.069 4.564 4.640 -0.012 0.000 0.208 202 D C 1.006 177.337 176.300 0.052 0.000 0.963 202 D CA 0.465 54.495 54.000 0.049 0.000 0.864 202 D CB -0.271 40.560 40.800 0.051 0.000 0.936 202 D HN 0.620 nan 8.370 nan 0.000 0.505 203 Q N 1.353 121.191 119.800 0.064 0.000 2.286 203 Q HA 0.036 4.369 4.340 -0.012 0.000 0.267 203 Q C -0.825 175.203 176.000 0.045 0.000 1.028 203 Q CA -0.240 55.600 55.803 0.062 0.000 0.901 203 Q CB 0.632 29.424 28.738 0.090 0.000 1.183 203 Q HN -0.180 nan 8.270 nan 0.000 0.392 204 D N 4.478 124.900 120.400 0.036 0.000 2.347 204 D HA 0.055 4.688 4.640 -0.012 0.000 0.235 204 D C 0.731 177.050 176.300 0.032 0.000 1.149 204 D CA -0.032 53.989 54.000 0.035 0.000 0.850 204 D CB 0.676 41.495 40.800 0.031 0.000 1.061 204 D HN 0.709 nan 8.370 nan 0.000 0.487 205 I N 3.546 124.138 120.570 0.037 0.000 2.423 205 I HA -0.277 3.886 4.170 -0.012 0.000 0.254 205 I C 1.767 177.902 176.117 0.031 0.000 1.151 205 I CA 1.041 62.357 61.300 0.026 0.000 1.421 205 I CB 0.286 38.298 38.000 0.021 0.000 1.079 205 I HN 0.269 nan 8.210 nan 0.000 0.431 206 R N 0.147 120.688 120.500 0.067 0.000 2.092 206 R HA -0.041 4.292 4.340 -0.012 0.000 0.231 206 R C 0.602 176.924 176.300 0.037 0.000 1.119 206 R CA 1.287 57.445 56.100 0.097 0.000 0.970 206 R CB -0.447 29.924 30.300 0.118 0.000 0.864 206 R HN 0.386 nan 8.270 nan 0.000 0.440 207 V N -2.176 117.746 119.914 0.015 0.000 2.975 207 V HA 0.573 4.686 4.120 -0.012 0.000 0.318 207 V C -2.480 173.595 176.094 -0.032 0.000 1.077 207 V CA -3.171 59.124 62.300 -0.010 0.000 1.000 207 V CB 1.721 33.545 31.823 0.001 0.000 1.066 207 V HN -0.130 nan 8.190 nan 0.000 0.452 208 P HA 0.336 nan 4.420 nan 0.000 0.267 208 P C -0.177 177.079 177.300 -0.075 0.000 1.200 208 P CA 0.426 63.478 63.100 -0.079 0.000 0.772 208 P CB 0.392 32.092 31.700 0.000 0.000 0.855 209 A N 2.343 125.054 122.820 -0.182 0.000 2.246 209 A HA 0.448 4.761 4.320 -0.012 0.000 0.291 209 A C 0.128 177.741 177.584 0.049 0.000 1.103 209 A CA -0.145 51.847 52.037 -0.075 0.000 0.844 209 A CB 0.101 19.030 19.000 -0.119 0.000 1.136 209 A HN 0.365 nan 8.150 nan 0.000 0.500 210 K N -0.230 120.251 120.400 0.134 0.000 2.234 210 K HA 0.465 4.778 4.320 -0.012 0.000 0.282 210 K C 0.894 177.622 176.600 0.213 0.000 1.039 210 K CA 0.658 57.023 56.287 0.131 0.000 0.928 210 K CB 1.008 33.555 32.500 0.079 0.000 1.039 210 K HN 0.648 nan 8.250 nan 0.000 0.470 211 G N 2.250 111.149 108.800 0.164 0.000 3.233 211 G HA2 -0.085 3.868 3.960 -0.012 0.000 0.227 211 G HA3 -0.085 3.868 3.960 -0.012 0.000 0.227 211 G C 0.196 175.323 174.900 0.378 0.000 1.175 211 G CA -0.015 45.220 45.100 0.224 0.000 0.781 211 G HN 0.780 nan 8.290 nan 0.000 0.542 212 D N -0.259 120.276 120.400 0.224 0.000 2.325 212 D HA 0.151 4.784 4.640 -0.012 0.000 0.234 212 D C 1.664 178.043 176.300 0.132 0.000 1.122 212 D CA 0.176 54.278 54.000 0.170 0.000 0.850 212 D CB -0.472 40.278 40.800 -0.084 0.000 0.921 212 D HN 0.322 nan 8.370 nan 0.000 0.513 213 G N -0.066 108.858 108.800 0.207 0.000 2.184 213 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.264 213 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.264 213 G C 1.277 176.179 174.900 0.004 0.000 0.975 213 G CA 0.563 45.664 45.100 0.001 0.000 0.642 213 G HN 0.393 nan 8.290 nan 0.000 0.536 214 S N -0.837 114.889 115.700 0.043 0.000 2.414 214 S HA 0.268 4.730 4.470 -0.012 0.000 0.227 214 S C 1.126 175.775 174.600 0.081 0.000 1.022 214 S CA 1.161 59.382 58.200 0.035 0.000 0.958 214 S CB 0.077 63.287 63.200 0.017 0.000 0.797 214 S HN 0.544 nan 8.310 nan 0.000 0.493 215 M N 2.410 122.091 119.600 0.135 0.000 2.027 215 M HA 0.284 4.757 4.480 -0.012 0.000 0.329 215 M C -1.439 175.019 176.300 0.264 0.000 0.971 215 M CA -0.082 55.329 55.300 0.185 0.000 0.933 215 M CB 0.709 33.418 32.600 0.182 0.000 1.392 215 M HN -0.057 nan 8.290 nan 0.000 0.394 216 E N 2.559 122.896 120.200 0.229 0.000 2.367 216 E HA 0.337 4.680 4.350 -0.012 0.000 0.273 216 E C -1.419 175.376 176.600 0.325 0.000 0.903 216 E CA -0.476 56.048 56.400 0.207 0.000 0.764 216 E CB 1.633 31.413 29.700 0.133 0.000 1.252 216 E HN 0.486 nan 8.360 nan 0.000 0.446 217 W N 1.768 123.178 121.300 0.183 0.000 2.137 217 W HA 0.112 4.765 4.660 -0.012 0.000 0.344 217 W C 1.293 177.865 176.519 0.088 0.000 1.286 217 W CA -0.337 57.085 57.345 0.129 0.000 1.240 217 W CB -0.104 29.435 29.460 0.132 0.000 1.141 217 W HN 0.509 nan 8.180 nan 0.000 0.579 218 L N 2.281 123.676 121.223 0.288 0.000 2.607 218 L HA 0.354 4.687 4.340 -0.012 0.000 0.228 218 L C 1.236 178.183 176.870 0.129 0.000 1.123 218 L CA 0.666 55.604 54.840 0.164 0.000 0.890 218 L CB -0.637 41.485 42.059 0.105 0.000 1.103 218 L HN 0.696 nan 8.230 nan 0.000 0.468 219 G N 0.259 109.158 108.800 0.164 0.000 2.250 219 G HA2 0.015 3.968 3.960 -0.012 0.000 0.252 219 G HA3 0.015 3.968 3.960 -0.012 0.000 0.252 219 G C -1.281 173.635 174.900 0.027 0.000 1.325 219 G CA -0.873 44.288 45.100 0.101 0.000 1.091 219 G HN -0.081 nan 8.290 nan 0.000 0.476 220 I N 1.404 121.941 120.570 -0.055 0.000 2.433 220 I HA 0.357 4.520 4.170 -0.012 0.000 0.292 220 I C 0.483 176.511 176.117 -0.148 0.000 1.001 220 I CA -0.981 60.229 61.300 -0.150 0.000 1.119 220 I CB 1.954 39.778 38.000 -0.294 0.000 1.289 220 I HN 0.258 nan 8.210 nan 0.000 0.438 221 K N 3.726 124.039 120.400 -0.146 0.000 2.469 221 K HA 0.104 4.417 4.320 -0.012 0.000 0.274 221 K C 0.340 176.873 176.600 -0.111 0.000 0.983 221 K CA -0.058 56.160 56.287 -0.115 0.000 0.974 221 K CB 0.605 33.036 32.500 -0.114 0.000 0.913 221 K HN 0.781 nan 8.250 nan 0.000 0.493 222 S N 1.216 116.871 115.700 -0.074 0.000 2.584 222 S HA 0.026 4.489 4.470 -0.012 0.000 0.270 222 S C 1.022 175.617 174.600 -0.008 0.000 1.346 222 S CA -0.537 57.640 58.200 -0.038 0.000 1.018 222 S CB 0.232 63.418 63.200 -0.023 0.000 0.899 222 S HN 0.548 nan 8.310 nan 0.000 0.542 223 F N 1.111 120.987 119.950 -0.123 0.000 2.494 223 F HA -0.027 4.493 4.527 -0.012 0.000 0.298 223 F C 1.284 177.026 175.800 -0.096 0.000 1.106 223 F CA 1.052 58.980 58.000 -0.121 0.000 1.452 223 F CB -0.508 38.416 39.000 -0.126 0.000 1.085 223 F HN 0.612 nan 8.300 nan 0.000 0.569 224 D N -0.227 120.120 120.400 -0.087 0.000 2.312 224 D HA -0.035 4.598 4.640 -0.012 0.000 0.211 224 D C 2.243 178.439 176.300 -0.172 0.000 0.964 224 D CA 0.987 54.910 54.000 -0.128 0.000 0.877 224 D CB -0.197 40.577 40.800 -0.044 0.000 0.924 224 D HN 0.317 nan 8.370 nan 0.000 0.515 225 A N 0.010 122.724 122.820 -0.177 0.000 2.066 225 A HA 0.028 4.341 4.320 -0.012 0.000 0.218 225 A C 0.949 178.405 177.584 -0.214 0.000 1.157 225 A CA 0.106 52.048 52.037 -0.158 0.000 0.670 225 A CB -0.253 18.673 19.000 -0.124 0.000 0.804 225 A HN 0.109 nan 8.150 nan 0.000 0.453 226 I N 1.339 121.691 120.570 -0.364 0.000 2.533 226 I HA 0.160 4.323 4.170 -0.012 0.000 0.284 226 I C -2.262 173.639 176.117 -0.359 0.000 1.109 226 I CA -1.892 59.146 61.300 -0.437 0.000 1.412 226 I CB 0.742 38.273 38.000 -0.782 0.000 1.396 226 I HN 0.004 nan 8.210 nan 0.000 0.543 227 P HA 0.096 nan 4.420 nan 0.000 0.262 227 P C -1.196 175.984 177.300 -0.199 0.000 1.199 227 P CA 0.002 63.013 63.100 -0.147 0.000 0.763 227 P CB 0.216 31.886 31.700 -0.050 0.000 0.790 228 K N 2.471 122.827 120.400 -0.072 0.000 2.545 228 K HA 0.687 5.000 4.320 -0.012 0.000 0.252 228 K C -0.935 175.759 176.600 0.157 0.000 0.948 228 K CA -0.679 55.624 56.287 0.027 0.000 0.827 228 K CB 2.094 34.624 32.500 0.050 0.000 1.128 228 K HN 0.286 nan 8.250 nan 0.000 0.429 229 A N 3.473 126.451 122.820 0.262 0.000 2.431 229 A HA 0.333 4.646 4.320 -0.012 0.000 0.318 229 A C -1.703 175.998 177.584 0.195 0.000 1.330 229 A CA -0.474 51.708 52.037 0.242 0.000 0.804 229 A CB 0.178 19.360 19.000 0.302 0.000 1.135 229 A HN 0.654 nan 8.150 nan 0.000 0.483 230 Y N 2.589 122.823 120.300 -0.110 0.000 2.360 230 Y HA 0.409 4.953 4.550 -0.011 0.000 0.337 230 Y C 0.162 175.908 175.900 -0.256 0.000 1.039 230 Y CA -1.170 56.693 58.100 -0.395 0.000 1.109 230 Y CB 0.888 38.924 38.460 -0.706 0.000 1.201 230 Y HN 0.759 nan 8.280 nan 0.000 0.458 231 N N 4.991 123.279 118.700 -0.686 0.000 2.537 231 N HA -0.161 4.572 4.740 -0.012 0.000 0.302 231 N C -2.853 172.500 175.510 -0.262 0.000 1.368 231 N CA 0.595 53.335 53.050 -0.517 0.000 0.666 231 N CB -0.295 37.785 38.487 -0.679 0.000 1.006 231 N HN 0.384 nan 8.380 nan 0.000 0.507 232 P HA 0.411 nan 4.420 nan 0.000 0.287 232 P C -1.995 175.224 177.300 -0.135 0.000 1.279 232 P CA -1.437 61.571 63.100 -0.154 0.000 0.867 232 P CB 1.342 32.928 31.700 -0.191 0.000 1.127 233 P HA -0.098 nan 4.420 nan 0.000 0.221 233 P C 1.614 178.875 177.300 -0.065 0.000 1.150 233 P CA 1.305 64.361 63.100 -0.074 0.000 0.800 233 P CB 0.042 31.708 31.700 -0.056 0.000 0.787 234 Q N -0.962 118.759 119.800 -0.132 0.000 2.119 234 Q HA -0.024 4.309 4.340 -0.012 0.000 0.201 234 Q C 1.325 177.331 176.000 0.010 0.000 0.972 234 Q CA 1.571 57.300 55.803 -0.122 0.000 0.847 234 Q CB -0.954 27.497 28.738 -0.478 0.000 0.903 234 Q HN 0.192 nan 8.270 nan 0.000 0.433 235 G N 0.614 109.378 108.800 -0.061 0.000 2.138 235 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.193 235 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.193 235 G C -0.293 174.695 174.900 0.147 0.000 0.998 235 G CA 0.123 45.262 45.100 0.066 0.000 0.668 235 G HN 0.608 nan 8.290 nan 0.000 0.516 236 Y N -2.339 117.897 120.300 -0.108 0.000 2.604 236 Y HA 0.767 5.312 4.550 -0.009 0.000 0.331 236 Y C -1.189 174.623 175.900 -0.147 0.000 1.158 236 Y CA -2.008 55.984 58.100 -0.179 0.000 1.056 236 Y CB 1.041 39.175 38.460 -0.543 0.000 1.330 236 Y HN 0.200 nan 8.280 nan 0.000 0.457 237 L N 3.685 124.938 121.223 0.051 0.000 2.410 237 L HA 0.836 5.169 4.340 -0.012 0.000 0.270 237 L C -1.288 175.681 176.870 0.165 0.000 0.983 237 L CA -1.234 53.630 54.840 0.039 0.000 0.822 237 L CB 2.230 44.346 42.059 0.095 0.000 1.285 237 L HN 0.729 nan 8.230 nan 0.000 0.409 238 V N 3.854 123.858 119.914 0.150 0.000 2.612 238 V HA 0.573 4.686 4.120 -0.012 0.000 0.301 238 V C -1.625 174.555 176.094 0.142 0.000 1.059 238 V CA -0.196 62.239 62.300 0.226 0.000 0.886 238 V CB 1.983 34.025 31.823 0.364 0.000 1.007 238 V HN 0.840 nan 8.190 nan 0.000 0.426 239 N N 5.888 124.664 118.700 0.126 0.000 2.258 239 N HA 0.413 5.145 4.740 -0.012 0.000 0.299 239 N C -1.459 174.194 175.510 0.239 0.000 1.047 239 N CA -0.367 52.770 53.050 0.146 0.000 0.814 239 N CB 2.285 40.885 38.487 0.187 0.000 1.413 239 N HN 0.866 nan 8.380 nan 0.000 0.478 240 W N 4.067 125.406 121.300 0.064 0.000 1.055 240 W HA 0.348 5.000 4.660 -0.013 0.000 0.287 240 W C -0.633 175.935 176.519 0.080 0.000 0.855 240 W CA -0.666 56.725 57.345 0.077 0.000 2.144 240 W CB -1.210 28.292 29.460 0.069 0.000 1.405 240 W HN 0.804 nan 8.180 nan 0.000 0.490 241 N N 2.451 121.354 118.700 0.338 0.000 2.814 241 N HA -0.227 4.505 4.740 -0.012 0.000 0.247 241 N C -0.154 175.496 175.510 0.233 0.000 1.089 241 N CA 1.047 54.244 53.050 0.244 0.000 0.682 241 N CB -0.989 37.650 38.487 0.252 0.000 0.970 241 N HN 0.398 nan 8.380 nan 0.000 0.554 242 N N -0.071 118.626 118.700 -0.005 0.000 2.989 242 N HA 0.302 5.035 4.740 -0.012 0.000 0.338 242 N C -0.284 174.580 175.510 -1.076 0.000 1.369 242 N CA -0.747 52.002 53.050 -0.500 0.000 0.794 242 N CB 0.753 39.062 38.487 -0.297 0.000 1.359 242 N HN 0.063 nan 8.380 nan 0.000 0.609 243 K N -0.036 119.507 120.400 -1.428 0.000 2.469 243 K HA 0.066 4.379 4.320 -0.012 0.000 0.274 243 K C -1.608 174.684 176.600 -0.514 0.000 0.983 243 K CA -0.840 54.728 56.287 -1.199 0.000 0.974 243 K CB 0.458 32.544 32.500 -0.690 0.000 0.913 243 K HN 0.313 nan 8.250 nan 0.000 0.493 244 P HA 0.056 nan 4.420 nan 0.000 0.220 244 P C -1.172 176.150 177.300 0.035 0.000 1.154 244 P CA 0.421 63.510 63.100 -0.019 0.000 0.830 244 P CB 0.567 32.284 31.700 0.027 0.000 0.803 245 A N -1.558 121.239 122.820 -0.038 0.000 2.577 245 A HA 0.475 4.787 4.320 -0.012 0.000 0.297 245 A C -2.206 175.358 177.584 -0.034 0.000 1.060 245 A CA -1.132 50.899 52.037 -0.010 0.000 0.697 245 A CB 0.355 19.364 19.000 0.017 0.000 1.281 245 A HN -0.213 nan 8.150 nan 0.000 0.402 246 P HA -0.233 nan 4.420 nan 0.000 0.218 246 P C 0.363 177.658 177.300 -0.008 0.000 1.165 246 P CA 2.106 65.194 63.100 -0.020 0.000 0.922 246 P CB -0.418 31.275 31.700 -0.013 0.000 0.794 247 D N 0.142 120.539 120.400 -0.005 0.000 2.767 247 D HA 0.199 4.832 4.640 -0.012 0.000 0.231 247 D C 0.113 176.414 176.300 0.002 0.000 1.105 247 D CA 0.069 54.069 54.000 -0.000 0.000 1.024 247 D CB -0.433 40.364 40.800 -0.005 0.000 1.123 247 D HN 0.037 nan 8.370 nan 0.000 0.470 248 K N -0.284 120.124 120.400 0.013 0.000 2.480 248 K HA 0.591 4.904 4.320 -0.012 0.000 0.258 248 K C -0.643 176.001 176.600 0.072 0.000 0.990 248 K CA -0.669 55.636 56.287 0.029 0.000 0.857 248 K CB 1.837 34.345 32.500 0.013 0.000 1.384 248 K HN 0.053 nan 8.250 nan 0.000 0.446 249 T N 0.565 115.177 114.554 0.096 0.000 2.937 249 T HA 0.471 4.813 4.350 -0.012 0.000 0.283 249 T C -0.498 174.330 174.700 0.213 0.000 1.012 249 T CA -0.857 61.318 62.100 0.126 0.000 0.997 249 T CB 0.526 69.439 68.868 0.076 0.000 1.136 249 T HN 0.364 nan 8.240 nan 0.000 0.551 250 N N 1.557 120.356 118.700 0.165 0.000 2.434 250 N HA 0.345 5.078 4.740 -0.012 0.000 0.272 250 N C -0.156 175.257 175.510 -0.162 0.000 1.040 250 N CA -0.131 52.955 53.050 0.061 0.000 0.956 250 N CB 0.640 39.118 38.487 -0.015 0.000 1.108 250 N HN 0.509 nan 8.380 nan 0.000 0.481 251 T N 0.360 114.783 114.554 -0.219 0.000 2.855 251 T HA -0.047 4.296 4.350 -0.012 0.000 0.314 251 T C 1.132 175.525 174.700 -0.512 0.000 1.077 251 T CA -0.165 61.796 62.100 -0.231 0.000 1.095 251 T CB 0.346 69.163 68.868 -0.085 0.000 0.987 251 T HN 0.581 nan 8.240 nan 0.000 0.546 252 D N 0.184 120.403 120.400 -0.301 0.000 2.265 252 D HA -0.129 4.504 4.640 -0.012 0.000 0.208 252 D C 1.725 177.860 176.300 -0.275 0.000 0.977 252 D CA 1.463 55.330 54.000 -0.222 0.000 0.871 252 D CB -0.057 40.690 40.800 -0.088 0.000 0.925 252 D HN 0.550 nan 8.370 nan 0.000 0.485 253 T N -2.471 111.813 114.554 -0.451 0.000 3.000 253 T HA 0.141 4.484 4.350 -0.012 0.000 0.248 253 T C -0.337 173.976 174.700 -0.645 0.000 1.034 253 T CA -0.313 61.496 62.100 -0.484 0.000 1.060 253 T CB -0.108 68.407 68.868 -0.588 0.000 0.983 253 T HN 0.187 nan 8.240 nan 0.000 0.482 254 Y N 1.123 121.050 120.300 -0.623 0.000 2.342 254 Y HA 0.530 5.073 4.550 -0.011 0.000 0.338 254 Y C -1.124 173.964 175.900 -1.353 0.000 0.965 254 Y CA -1.374 56.201 58.100 -0.876 0.000 1.159 254 Y CB 0.796 38.757 38.460 -0.831 0.000 1.157 254 Y HN 0.130 nan 8.280 nan 0.000 0.486 255 Y N 2.454 122.356 120.300 -0.664 0.000 2.350 255 Y HA 0.354 4.897 4.550 -0.012 0.000 0.338 255 Y C -0.462 175.135 175.900 -0.505 0.000 0.961 255 Y CA -1.436 56.365 58.100 -0.499 0.000 1.100 255 Y CB 1.261 39.584 38.460 -0.228 0.000 1.179 255 Y HN 0.530 nan 8.280 nan 0.000 0.454 256 W N 0.937 122.328 121.300 0.152 0.000 2.671 256 W HA 0.692 5.344 4.660 -0.012 0.000 0.360 256 W C -0.003 176.548 176.519 0.052 0.000 1.128 256 W CA -0.702 56.684 57.345 0.069 0.000 1.184 256 W CB 2.025 31.509 29.460 0.040 0.000 1.415 256 W HN 0.399 nan 8.180 nan 0.000 0.604 257 T N -0.938 113.754 114.554 0.229 0.000 2.681 257 T HA 0.207 4.550 4.350 -0.012 0.000 0.296 257 T C 0.486 175.205 174.700 0.031 0.000 1.157 257 T CA -0.369 61.797 62.100 0.111 0.000 1.025 257 T CB 0.562 69.429 68.868 -0.003 0.000 1.441 257 T HN 0.339 nan 8.240 nan 0.000 0.504 258 Y N 0.108 120.386 120.300 -0.036 0.000 2.403 258 Y HA 0.305 4.848 4.550 -0.012 0.000 0.291 258 Y C 1.144 176.897 175.900 -0.245 0.000 1.143 258 Y CA 0.483 58.538 58.100 -0.075 0.000 1.257 258 Y CB -0.688 37.747 38.460 -0.042 0.000 0.984 258 Y HN 0.486 nan 8.280 nan 0.000 0.550 259 G N 2.297 110.460 108.800 -1.061 0.000 2.519 259 G HA2 0.230 4.183 3.960 -0.012 0.000 0.306 259 G HA3 0.230 4.183 3.960 -0.012 0.000 0.306 259 G C -1.312 173.294 174.900 -0.490 0.000 0.965 259 G CA -0.250 44.048 45.100 -1.337 0.000 1.291 259 G HN 0.365 nan 8.290 nan 0.000 0.450 260 D N 1.602 121.890 120.400 -0.186 0.000 2.738 260 D HA 0.167 4.799 4.640 -0.012 0.000 0.237 260 D C 1.503 177.797 176.300 -0.009 0.000 1.123 260 D CA -0.722 53.260 54.000 -0.030 0.000 0.856 260 D CB 1.763 42.571 40.800 0.013 0.000 1.552 260 D HN 0.445 nan 8.370 nan 0.000 0.480 261 R N 2.471 122.850 120.500 -0.201 0.000 2.193 261 R HA -0.114 4.219 4.340 -0.012 0.000 0.229 261 R C 2.023 178.022 176.300 -0.501 0.000 1.110 261 R CA 1.414 57.175 56.100 -0.564 0.000 0.988 261 R CB -0.653 28.954 30.300 -1.155 0.000 0.871 261 R HN 0.442 nan 8.270 nan 0.000 0.458 262 M N 0.325 119.875 119.600 -0.084 0.000 2.460 262 M HA 0.053 4.526 4.480 -0.012 0.000 0.263 262 M C 0.825 177.252 176.300 0.212 0.000 1.071 262 M CA 1.419 56.887 55.300 0.279 0.000 1.096 262 M CB -0.257 32.490 32.600 0.246 0.000 1.408 262 M HN -0.015 nan 8.290 nan 0.000 0.463 263 N N 1.348 120.118 118.700 0.117 0.000 2.381 263 N HA -0.118 4.615 4.740 -0.012 0.000 0.182 263 N C 1.166 176.699 175.510 0.039 0.000 1.025 263 N CA 1.221 54.328 53.050 0.095 0.000 0.888 263 N CB -0.150 38.413 38.487 0.127 0.000 0.965 263 N HN 0.515 nan 8.380 nan 0.000 0.438 264 E N 0.281 120.515 120.200 0.058 0.000 2.347 264 E HA 0.079 4.422 4.350 -0.012 0.000 0.196 264 E C 1.697 178.303 176.600 0.011 0.000 1.008 264 E CA 0.311 56.740 56.400 0.049 0.000 0.852 264 E CB 0.101 29.872 29.700 0.119 0.000 0.783 264 E HN 0.351 nan 8.360 nan 0.000 0.505 265 L N -1.499 119.766 121.223 0.071 0.000 2.467 265 L HA 0.067 4.400 4.340 -0.012 0.000 0.213 265 L C 1.928 178.721 176.870 -0.129 0.000 1.053 265 L CA 0.085 54.819 54.840 -0.175 0.000 0.847 265 L CB 0.117 42.084 42.059 -0.153 0.000 1.075 265 L HN -0.025 nan 8.230 nan 0.000 0.479 266 V N 0.244 120.199 119.914 0.069 0.000 2.358 266 V HA -0.256 3.857 4.120 -0.012 0.000 0.246 266 V C 2.696 178.819 176.094 0.048 0.000 1.047 266 V CA 2.140 64.540 62.300 0.167 0.000 1.035 266 V CB -0.302 31.639 31.823 0.197 0.000 0.658 266 V HN 0.623 nan 8.190 nan 0.000 0.452 267 S N -0.134 115.534 115.700 -0.054 0.000 2.400 267 S HA -0.337 4.126 4.470 -0.012 0.000 0.232 267 S C 1.806 176.288 174.600 -0.198 0.000 1.025 267 S CA 1.792 59.934 58.200 -0.097 0.000 0.993 267 S CB -0.535 62.593 63.200 -0.120 0.000 0.808 267 S HN 0.722 nan 8.310 nan 0.000 0.478 268 Q N -0.427 119.100 119.800 -0.454 0.000 2.297 268 Q HA 0.043 4.375 4.340 -0.012 0.000 0.204 268 Q C 1.505 177.160 176.000 -0.576 0.000 0.962 268 Q CA 1.192 56.522 55.803 -0.788 0.000 0.879 268 Q CB -0.337 27.331 28.738 -1.783 0.000 0.947 268 Q HN 0.758 nan 8.270 nan 0.000 0.462 269 Y N 0.657 120.747 120.300 -0.351 0.000 2.373 269 Y HA -0.146 4.398 4.550 -0.009 0.000 0.293 269 Y C 1.845 177.847 175.900 0.171 0.000 1.129 269 Y CA 0.941 58.969 58.100 -0.119 0.000 1.226 269 Y CB 0.258 38.347 38.460 -0.617 0.000 1.000 269 Y HN 0.131 nan 8.280 nan 0.000 0.549 270 Q N -0.659 119.251 119.800 0.183 0.000 2.451 270 Q HA -0.119 4.214 4.340 -0.012 0.000 0.206 270 Q C 1.703 177.770 176.000 0.112 0.000 0.947 270 Q CA 0.296 56.188 55.803 0.149 0.000 0.937 270 Q CB 0.112 28.906 28.738 0.092 0.000 1.025 270 Q HN 0.339 nan 8.270 nan 0.000 0.511 271 Q N 0.881 120.759 119.800 0.130 0.000 2.049 271 Q HA 0.078 4.411 4.340 -0.012 0.000 0.198 271 Q C 0.199 176.247 176.000 0.080 0.000 0.971 271 Q CA 1.268 57.125 55.803 0.089 0.000 0.833 271 Q CB 0.435 29.208 28.738 0.060 0.000 0.896 271 Q HN 0.026 nan 8.270 nan 0.000 0.434 272 K N -0.678 119.786 120.400 0.105 0.000 2.443 272 K HA 0.170 4.483 4.320 -0.012 0.000 0.251 272 K C -0.360 175.955 176.600 -0.474 0.000 0.972 272 K CA -0.495 55.629 56.287 -0.272 0.000 0.833 272 K CB 1.403 33.617 32.500 -0.478 0.000 1.317 272 K HN -0.157 nan 8.250 nan 0.000 0.441 273 D N 0.653 120.822 120.400 -0.384 0.000 2.103 273 D HA -0.028 4.604 4.640 -0.012 0.000 0.199 273 D C -0.084 175.989 176.300 -0.378 0.000 0.978 273 D CA 1.137 54.984 54.000 -0.256 0.000 0.829 273 D CB 0.259 40.978 40.800 -0.135 0.000 0.981 273 D HN 0.083 nan 8.370 nan 0.000 0.464 274 L N 0.162 121.055 121.223 -0.550 0.000 2.436 274 L HA 0.333 4.666 4.340 -0.012 0.000 0.268 274 L C -1.367 175.200 176.870 -0.505 0.000 0.974 274 L CA -0.580 54.019 54.840 -0.402 0.000 0.826 274 L CB 1.734 43.714 42.059 -0.132 0.000 1.291 274 L HN -0.233 nan 8.230 nan 0.000 0.406 275 F N 0.665 120.621 119.950 0.011 0.000 2.579 275 F HA 0.759 5.278 4.527 -0.014 0.000 0.324 275 F C 0.626 176.401 175.800 -0.042 0.000 1.058 275 F CA -1.015 56.970 58.000 -0.025 0.000 0.944 275 F CB 1.799 40.754 39.000 -0.075 0.000 1.245 275 F HN 0.472 nan 8.300 nan 0.000 0.477 276 S N -0.120 115.670 115.700 0.150 0.000 2.669 276 S HA 0.313 4.776 4.470 -0.012 0.000 0.270 276 S C 1.022 175.634 174.600 0.020 0.000 1.225 276 S CA -0.274 57.965 58.200 0.065 0.000 0.991 276 S CB 1.467 64.692 63.200 0.041 0.000 0.987 276 S HN 0.821 nan 8.310 nan 0.000 0.552 277 V N -1.276 118.636 119.914 -0.004 0.000 2.490 277 V HA -0.163 3.950 4.120 -0.012 0.000 0.250 277 V C 2.492 178.585 176.094 -0.002 0.000 1.061 277 V CA 2.121 64.400 62.300 -0.035 0.000 1.064 277 V CB -1.570 30.215 31.823 -0.062 0.000 0.670 277 V HN 0.919 nan 8.190 nan 0.000 0.461 278 Q N 1.174 120.989 119.800 0.025 0.000 2.119 278 Q HA -0.175 4.157 4.340 -0.012 0.000 0.201 278 Q C 2.139 178.192 176.000 0.088 0.000 0.972 278 Q CA 2.322 58.181 55.803 0.093 0.000 0.847 278 Q CB -0.470 28.308 28.738 0.067 0.000 0.903 278 Q HN 0.792 nan 8.270 nan 0.000 0.433 279 E N -0.332 119.875 120.200 0.012 0.000 2.072 279 E HA -0.129 4.214 4.350 -0.012 0.000 0.191 279 E C 1.968 178.378 176.600 -0.315 0.000 0.985 279 E CA 1.322 57.700 56.400 -0.038 0.000 0.801 279 E CB -0.130 29.607 29.700 0.061 0.000 0.750 279 E HN 0.474 nan 8.360 nan 0.000 0.452 280 I N 0.508 120.783 120.570 -0.492 0.000 2.394 280 I HA -0.202 3.961 4.170 -0.012 0.000 0.251 280 I C 2.330 178.379 176.117 -0.114 0.000 1.136 280 I CA 0.719 61.527 61.300 -0.819 0.000 1.425 280 I CB -0.313 37.386 38.000 -0.502 0.000 1.079 280 I HN 0.320 nan 8.210 nan 0.000 0.425 281 W N 2.313 123.529 121.300 -0.141 0.000 2.519 281 W HA -0.116 4.535 4.660 -0.015 0.000 0.266 281 W C 1.650 178.196 176.519 0.044 0.000 1.253 281 W CA 0.895 58.237 57.345 -0.005 0.000 1.274 281 W CB 0.209 29.634 29.460 -0.058 0.000 1.114 281 W HN 0.182 nan 8.180 nan 0.000 0.596 282 E N -0.336 119.825 120.200 -0.064 0.000 2.474 282 E HA -0.048 4.295 4.350 -0.012 0.000 0.195 282 E C 1.560 178.121 176.600 -0.065 0.000 1.039 282 E CA -0.097 56.206 56.400 -0.162 0.000 0.881 282 E CB -0.247 29.415 29.700 -0.064 0.000 0.970 282 E HN -0.000 nan 8.360 nan 0.000 0.486 283 F N 0.822 120.589 119.950 -0.304 0.000 2.365 283 F HA -0.061 4.456 4.527 -0.016 0.000 0.300 283 F C 2.077 177.539 175.800 -0.564 0.000 1.090 283 F CA 0.670 58.377 58.000 -0.489 0.000 1.408 283 F CB -0.437 38.137 39.000 -0.710 0.000 1.060 283 F HN 0.142 nan 8.300 nan 0.000 0.534 284 N N 0.248 118.785 118.700 -0.272 0.000 2.207 284 N HA -0.139 4.593 4.740 -0.012 0.000 0.182 284 N C 1.769 177.091 175.510 -0.313 0.000 1.020 284 N CA 1.045 53.923 53.050 -0.288 0.000 0.858 284 N CB -0.172 38.256 38.487 -0.098 0.000 0.991 284 N HN 0.248 nan 8.380 nan 0.000 0.427 285 Q N 0.213 119.679 119.800 -0.558 0.000 2.135 285 Q HA -0.022 4.311 4.340 -0.012 0.000 0.204 285 Q C 1.469 177.350 176.000 -0.198 0.000 0.981 285 Q CA 1.323 56.756 55.803 -0.616 0.000 0.856 285 Q CB 0.035 28.311 28.738 -0.769 0.000 0.902 285 Q HN 0.270 nan 8.270 nan 0.000 0.425 286 K N -0.878 119.391 120.400 -0.218 0.000 2.555 286 K HA 0.038 4.351 4.320 -0.012 0.000 0.193 286 K C 1.181 177.714 176.600 -0.113 0.000 1.032 286 K CA 0.646 56.838 56.287 -0.159 0.000 1.004 286 K CB 0.313 32.675 32.500 -0.230 0.000 0.804 286 K HN 0.139 nan 8.250 nan 0.000 0.496 287 A N -0.278 122.476 122.820 -0.110 0.000 2.192 287 A HA 0.098 4.411 4.320 -0.012 0.000 0.208 287 A C 1.792 179.438 177.584 0.103 0.000 1.220 287 A CA 0.113 52.157 52.037 0.011 0.000 0.900 287 A CB 0.329 19.252 19.000 -0.127 0.000 0.937 287 A HN 0.042 nan 8.150 nan 0.000 0.487 288 S N -0.916 114.781 115.700 -0.006 0.000 2.453 288 S HA -0.031 4.432 4.470 -0.012 0.000 0.231 288 S C 1.228 175.693 174.600 -0.225 0.000 1.005 288 S CA 1.215 59.354 58.200 -0.101 0.000 0.949 288 S CB -0.343 62.755 63.200 -0.169 0.000 0.774 288 S HN 0.709 nan 8.310 nan 0.000 0.510 289 Y N 0.327 120.687 120.300 0.101 0.000 2.526 289 Y HA 0.381 4.925 4.550 -0.010 0.000 0.265 289 Y C 1.289 177.209 175.900 0.035 0.000 1.092 289 Y CA -0.507 57.642 58.100 0.083 0.000 1.277 289 Y CB -0.185 38.296 38.460 0.034 0.000 1.228 289 Y HN 0.045 nan 8.280 nan 0.000 0.507 290 S N 1.602 117.384 115.700 0.137 0.000 2.537 290 S HA -0.053 4.409 4.470 -0.012 0.000 0.286 290 S C -0.273 174.360 174.600 0.056 0.000 1.299 290 S CA -0.493 57.721 58.200 0.023 0.000 1.067 290 S CB -0.111 63.081 63.200 -0.014 0.000 0.864 290 S HN 0.321 nan 8.310 nan 0.000 0.494 291 D N 3.398 123.800 120.400 0.002 0.000 2.424 291 D HA 0.111 4.744 4.640 -0.012 0.000 0.244 291 D C 1.092 177.493 176.300 0.168 0.000 1.134 291 D CA -0.123 53.952 54.000 0.126 0.000 0.881 291 D CB 0.917 41.796 40.800 0.132 0.000 1.191 291 D HN 0.259 nan 8.370 nan 0.000 0.445 292 V N 3.251 123.309 119.914 0.239 0.000 2.407 292 V HA -0.144 3.969 4.120 -0.012 0.000 0.245 292 V C 1.519 177.809 176.094 0.325 0.000 1.041 292 V CA 1.728 64.134 62.300 0.177 0.000 1.040 292 V CB -0.677 31.201 31.823 0.091 0.000 0.671 292 V HN 0.695 nan 8.190 nan 0.000 0.455 293 N N -1.326 117.684 118.700 0.517 0.000 2.280 293 N HA -0.099 4.634 4.740 -0.012 0.000 0.192 293 N C 1.422 177.437 175.510 0.841 0.000 1.109 293 N CA 0.069 53.559 53.050 0.733 0.000 0.855 293 N CB -0.522 38.423 38.487 0.765 0.000 0.974 293 N HN 0.694 nan 8.380 nan 0.000 0.482 294 W N 1.956 123.430 121.300 0.290 0.000 2.436 294 W HA 0.068 4.720 4.660 -0.014 0.000 0.284 294 W C 1.517 178.006 176.519 -0.049 0.000 1.225 294 W CA 0.366 57.686 57.345 -0.041 0.000 1.271 294 W CB 0.033 29.253 29.460 -0.400 0.000 1.114 294 W HN 0.129 nan 8.180 nan 0.000 0.559 295 R N -0.152 120.150 120.500 -0.330 0.000 2.152 295 R HA -0.228 4.105 4.340 -0.012 0.000 0.232 295 R C 1.662 177.582 176.300 -0.633 0.000 1.117 295 R CA 1.916 57.626 56.100 -0.650 0.000 0.981 295 R CB -0.588 29.218 30.300 -0.824 0.000 0.870 295 R HN 0.266 nan 8.270 nan 0.000 0.451 296 Y N -2.479 117.770 120.300 -0.084 0.000 2.524 296 Y HA 0.122 4.666 4.550 -0.010 0.000 0.270 296 Y C 1.272 177.124 175.900 -0.079 0.000 1.094 296 Y CA 0.048 58.092 58.100 -0.093 0.000 1.276 296 Y CB 0.085 38.429 38.460 -0.192 0.000 1.130 296 Y HN -0.062 nan 8.280 nan 0.000 0.536 297 F N 0.153 120.244 119.950 0.235 0.000 2.743 297 F HA 0.133 4.652 4.527 -0.013 0.000 0.297 297 F C 2.346 178.116 175.800 -0.050 0.000 1.131 297 F CA 0.103 58.268 58.000 0.274 0.000 1.426 297 F CB -0.153 39.136 39.000 0.481 0.000 1.116 297 F HN -0.115 nan 8.300 nan 0.000 0.583 298 R N 1.544 121.837 120.500 -0.345 0.000 2.083 298 R HA -0.140 4.193 4.340 -0.012 0.000 0.237 298 R C -0.943 175.215 176.300 -0.237 0.000 1.137 298 R CA 1.972 57.716 56.100 -0.595 0.000 0.951 298 R CB -1.647 28.106 30.300 -0.912 0.000 0.851 298 R HN 0.085 nan 8.270 nan 0.000 0.434 299 P HA -0.054 nan 4.420 nan 0.000 0.219 299 P C 0.315 177.512 177.300 -0.171 0.000 1.150 299 P CA 1.393 64.380 63.100 -0.188 0.000 0.814 299 P CB -0.016 31.535 31.700 -0.248 0.000 0.787 300 H N -1.237 117.838 119.070 0.009 0.000 2.363 300 H HA 0.024 4.573 4.556 -0.012 0.000 0.301 300 H C 1.851 177.207 175.328 0.046 0.000 1.074 300 H CA 1.028 57.118 56.048 0.071 0.000 1.354 300 H CB -0.883 28.998 29.762 0.198 0.000 1.397 300 H HN 0.039 nan 8.280 nan 0.000 0.516 301 L N 0.045 121.344 121.223 0.126 0.000 2.179 301 L HA -0.081 4.251 4.340 -0.012 0.000 0.208 301 L C 2.450 179.314 176.870 -0.011 0.000 1.096 301 L CA 1.006 55.854 54.840 0.013 0.000 0.779 301 L CB -0.142 41.880 42.059 -0.063 0.000 0.922 301 L HN 0.356 nan 8.230 nan 0.000 0.443 302 E N 0.762 120.945 120.200 -0.028 0.000 2.028 302 E HA -0.266 4.077 4.350 -0.012 0.000 0.190 302 E C 2.211 178.793 176.600 -0.031 0.000 0.984 302 E CA 1.033 57.414 56.400 -0.032 0.000 0.800 302 E CB 0.104 29.771 29.700 -0.054 0.000 0.758 302 E HN 0.244 nan 8.360 nan 0.000 0.448 303 K N 0.354 120.731 120.400 -0.038 0.000 2.074 303 K HA -0.222 4.091 4.320 -0.012 0.000 0.209 303 K C 2.269 178.857 176.600 -0.021 0.000 1.048 303 K CA 1.347 57.613 56.287 -0.035 0.000 0.926 303 K CB -0.172 32.301 32.500 -0.046 0.000 0.713 303 K HN 0.136 nan 8.250 nan 0.000 0.444 304 L N 0.795 122.011 121.223 -0.012 0.000 2.005 304 L HA -0.099 4.234 4.340 -0.012 0.000 0.207 304 L C 2.285 179.122 176.870 -0.054 0.000 1.072 304 L CA 2.114 56.934 54.840 -0.032 0.000 0.744 304 L CB -0.790 41.245 42.059 -0.039 0.000 0.895 304 L HN 0.235 nan 8.230 nan 0.000 0.433 305 A N -0.494 122.299 122.820 -0.046 0.000 1.892 305 A HA -0.323 3.990 4.320 -0.012 0.000 0.218 305 A C 2.097 179.665 177.584 -0.026 0.000 1.188 305 A CA 2.178 54.192 52.037 -0.039 0.000 0.631 305 A CB -0.789 18.198 19.000 -0.021 0.000 0.822 305 A HN 0.742 nan 8.150 nan 0.000 0.447 306 Q N -0.016 119.770 119.800 -0.022 0.000 2.079 306 Q HA -0.206 4.127 4.340 -0.012 0.000 0.200 306 Q C 1.967 177.958 176.000 -0.015 0.000 0.974 306 Q CA 1.536 57.329 55.803 -0.017 0.000 0.840 306 Q CB -0.572 28.155 28.738 -0.018 0.000 0.898 306 Q HN 0.902 nan 8.270 nan 0.000 0.430 307 Q N 0.482 120.271 119.800 -0.017 0.000 2.472 307 Q HA 0.082 4.415 4.340 -0.012 0.000 0.208 307 Q C 0.233 176.229 176.000 -0.007 0.000 0.958 307 Q CA 0.049 55.845 55.803 -0.011 0.000 0.932 307 Q CB 0.048 28.779 28.738 -0.010 0.000 1.007 307 Q HN 0.315 nan 8.270 nan 0.000 0.508 308 L N 2.590 123.803 121.223 -0.018 0.000 2.417 308 L HA 0.296 4.629 4.340 -0.012 0.000 0.268 308 L C -2.037 174.837 176.870 0.006 0.000 1.158 308 L CA -2.184 52.648 54.840 -0.013 0.000 0.819 308 L CB 0.526 42.557 42.059 -0.045 0.000 1.112 308 L HN 0.081 nan 8.230 nan 0.000 0.458 309 P HA 0.073 nan 4.420 nan 0.000 0.275 309 P C -0.067 177.246 177.300 0.023 0.000 1.276 309 P CA -0.168 62.946 63.100 0.024 0.000 0.782 309 P CB 0.978 32.699 31.700 0.035 0.000 0.851 310 A N 3.209 126.038 122.820 0.015 0.000 2.248 310 A HA -0.163 4.150 4.320 -0.012 0.000 0.210 310 A C 1.805 179.399 177.584 0.018 0.000 1.174 310 A CA 1.316 53.361 52.037 0.014 0.000 0.750 310 A CB -1.075 17.930 19.000 0.008 0.000 0.780 310 A HN 0.571 nan 8.150 nan 0.000 0.478 311 D N -0.206 120.206 120.400 0.021 0.000 2.088 311 D HA -0.111 4.522 4.640 -0.012 0.000 0.191 311 D C -0.400 175.915 176.300 0.025 0.000 0.992 311 D CA 1.717 55.729 54.000 0.021 0.000 0.831 311 D CB -0.037 40.776 40.800 0.022 0.000 0.973 311 D HN 0.181 nan 8.370 nan 0.000 0.447 312 D N -1.709 118.712 120.400 0.034 0.000 2.362 312 D HA 0.202 4.835 4.640 -0.012 0.000 0.228 312 D C -1.298 175.037 176.300 0.059 0.000 1.326 312 D CA -0.139 53.885 54.000 0.040 0.000 0.927 312 D CB 0.931 41.751 40.800 0.033 0.000 1.501 312 D HN 0.042 nan 8.370 nan 0.000 0.519 313 S N 0.071 115.815 115.700 0.073 0.000 3.082 313 S HA 0.180 4.643 4.470 -0.012 0.000 0.253 313 S C 0.197 174.877 174.600 0.133 0.000 0.961 313 S CA 0.137 58.410 58.200 0.122 0.000 1.129 313 S CB -0.010 63.269 63.200 0.132 0.000 1.083 313 S HN 0.225 nan 8.310 nan 0.000 0.605 314 S N 0.893 116.649 115.700 0.094 0.000 3.586 314 S HA -0.144 4.319 4.470 -0.012 0.000 0.309 314 S C 0.971 175.610 174.600 0.065 0.000 1.195 314 S CA 1.050 59.304 58.200 0.089 0.000 0.895 314 S CB -1.292 61.983 63.200 0.125 0.000 0.983 314 S HN 0.649 nan 8.310 nan 0.000 0.563 315 K N 0.545 120.971 120.400 0.043 0.000 2.442 315 K HA -0.004 4.309 4.320 -0.012 0.000 0.198 315 K C 2.227 178.842 176.600 0.024 0.000 1.044 315 K CA 0.945 57.244 56.287 0.020 0.000 0.948 315 K CB -0.273 32.234 32.500 0.012 0.000 0.762 315 K HN 0.603 nan 8.250 nan 0.000 0.472 316 A N 1.203 124.043 122.820 0.032 0.000 2.024 316 A HA -0.161 4.152 4.320 -0.012 0.000 0.220 316 A C 2.248 179.855 177.584 0.037 0.000 1.164 316 A CA 1.877 53.932 52.037 0.029 0.000 0.643 316 A CB -0.405 18.612 19.000 0.028 0.000 0.806 316 A HN 0.354 nan 8.150 nan 0.000 0.451 317 A N -0.562 122.289 122.820 0.051 0.000 1.898 317 A HA 0.141 4.454 4.320 -0.012 0.000 0.214 317 A C 2.068 179.670 177.584 0.030 0.000 1.183 317 A CA 1.153 53.224 52.037 0.056 0.000 0.622 317 A CB -0.458 18.584 19.000 0.071 0.000 0.824 317 A HN 0.429 nan 8.150 nan 0.000 0.444 318 L N -0.852 120.382 121.223 0.019 0.000 2.201 318 L HA -0.096 4.237 4.340 -0.012 0.000 0.212 318 L C 2.664 179.555 176.870 0.035 0.000 1.105 318 L CA 1.572 56.420 54.840 0.014 0.000 0.775 318 L CB -0.260 41.792 42.059 -0.011 0.000 0.913 318 L HN 0.453 nan 8.230 nan 0.000 0.440 319 T N -1.199 113.372 114.554 0.029 0.000 3.067 319 T HA -0.017 4.326 4.350 -0.012 0.000 0.261 319 T C 1.638 176.360 174.700 0.036 0.000 1.110 319 T CA 0.594 62.712 62.100 0.031 0.000 1.113 319 T CB 0.099 68.978 68.868 0.019 0.000 0.917 319 T HN 0.071 nan 8.240 nan 0.000 0.499 320 M N 0.028 119.646 119.600 0.031 0.000 2.441 320 M HA 0.350 4.822 4.480 -0.012 0.000 0.244 320 M C 1.487 177.799 176.300 0.019 0.000 1.122 320 M CA 0.368 55.681 55.300 0.021 0.000 1.041 320 M CB -0.088 32.516 32.600 0.007 0.000 1.438 320 M HN 0.296 nan 8.290 nan 0.000 0.484 321 L N -0.752 120.500 121.223 0.048 0.000 2.362 321 L HA 0.061 4.394 4.340 -0.012 0.000 0.204 321 L C 2.038 179.065 176.870 0.262 0.000 1.060 321 L CA 0.332 55.209 54.840 0.063 0.000 0.827 321 L CB -0.018 42.084 42.059 0.071 0.000 1.027 321 L HN 0.156 nan 8.230 nan 0.000 0.474 322 L N -0.373 121.014 121.223 0.273 0.000 2.201 322 L HA -0.111 4.222 4.340 -0.012 0.000 0.212 322 L C 2.614 179.650 176.870 0.276 0.000 1.105 322 L CA 0.932 55.974 54.840 0.336 0.000 0.775 322 L CB -0.582 41.576 42.059 0.166 0.000 0.913 322 L HN 0.225 nan 8.230 nan 0.000 0.440 323 A N -0.869 122.061 122.820 0.182 0.000 2.066 323 A HA -0.167 4.146 4.320 -0.012 0.000 0.218 323 A C 0.792 178.458 177.584 0.137 0.000 1.157 323 A CA -0.110 52.002 52.037 0.125 0.000 0.670 323 A CB -0.537 18.509 19.000 0.077 0.000 0.804 323 A HN 0.480 nan 8.150 nan 0.000 0.453 324 W N 3.226 124.488 121.300 -0.064 0.000 2.251 324 W HA 0.369 5.022 4.660 -0.011 0.000 0.327 324 W C -0.779 175.618 176.519 -0.203 0.000 1.361 324 W CA -0.488 56.728 57.345 -0.214 0.000 1.234 324 W CB 0.320 29.523 29.460 -0.428 0.000 1.212 324 W HN 0.361 nan 8.180 nan 0.000 0.557 325 D N 2.929 122.875 120.400 -0.756 0.000 2.253 325 D HA 0.348 4.981 4.640 -0.012 0.000 0.249 325 D C 1.404 176.713 176.300 -1.652 0.000 1.049 325 D CA -0.372 53.132 54.000 -0.827 0.000 0.929 325 D CB 0.892 41.443 40.800 -0.414 0.000 1.176 325 D HN 0.515 nan 8.370 nan 0.000 0.437 326 G N 0.824 108.929 108.800 -1.158 0.000 2.549 326 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.222 326 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.222 326 G C 0.750 175.273 174.900 -0.629 0.000 1.100 326 G CA 0.326 44.780 45.100 -1.076 0.000 0.739 326 G HN 0.405 nan 8.290 nan 0.000 0.577 327 M N 0.443 119.762 119.600 -0.468 0.000 2.246 327 M HA 0.062 4.535 4.480 -0.012 0.000 0.327 327 M C 0.727 177.040 176.300 0.022 0.000 1.090 327 M CA 0.309 55.521 55.300 -0.147 0.000 1.087 327 M CB 0.343 32.850 32.600 -0.156 0.000 1.587 327 M HN 0.228 nan 8.290 nan 0.000 0.444 328 E N 2.378 122.657 120.200 0.131 0.000 3.351 328 E HA 0.129 4.472 4.350 -0.012 0.000 0.220 328 E C -0.881 175.784 176.600 0.108 0.000 1.150 328 E CA -0.349 56.154 56.400 0.171 0.000 1.359 328 E CB 0.461 30.266 29.700 0.175 0.000 1.365 328 E HN 0.483 nan 8.360 nan 0.000 0.434 329 Q N 2.248 122.073 119.800 0.042 0.000 2.311 329 Q HA 0.061 4.394 4.340 -0.012 0.000 0.272 329 Q C -0.189 175.820 176.000 0.014 0.000 1.012 329 Q CA 0.497 56.286 55.803 -0.023 0.000 0.891 329 Q CB 0.871 29.578 28.738 -0.051 0.000 1.201 329 Q HN 0.560 nan 8.270 nan 0.000 0.391 330 D N 1.418 121.825 120.400 0.012 0.000 2.650 330 D HA 0.349 4.982 4.640 -0.012 0.000 0.255 330 D C -0.799 175.508 176.300 0.012 0.000 1.135 330 D CA -0.748 53.267 54.000 0.025 0.000 1.099 330 D CB 1.099 41.932 40.800 0.054 0.000 1.273 330 D HN 0.401 nan 8.370 nan 0.000 0.628 331 Q N -1.009 118.802 119.800 0.017 0.000 2.483 331 Q HA 0.467 4.800 4.340 -0.012 0.000 0.245 331 Q C -0.214 175.797 176.000 0.018 0.000 0.902 331 Q CA -0.435 55.374 55.803 0.011 0.000 0.767 331 Q CB 1.627 30.367 28.738 0.003 0.000 1.341 331 Q HN 0.845 nan 8.270 nan 0.000 0.453 332 G N 1.676 110.488 108.800 0.020 0.000 2.422 332 G HA2 -0.218 3.735 3.960 -0.012 0.000 0.301 332 G HA3 -0.218 3.735 3.960 -0.012 0.000 0.301 332 G C 0.749 175.669 174.900 0.033 0.000 0.981 332 G CA 1.103 46.217 45.100 0.024 0.000 0.994 332 G HN 1.200 nan 8.290 nan 0.000 0.514 333 G N -2.019 106.807 108.800 0.043 0.000 2.799 333 G HA2 -0.168 3.785 3.960 -0.012 0.000 0.200 333 G HA3 -0.168 3.785 3.960 -0.012 0.000 0.200 333 G C 0.254 175.181 174.900 0.046 0.000 1.206 333 G CA 0.441 45.570 45.100 0.050 0.000 0.827 333 G HN 0.864 nan 8.290 nan 0.000 0.511 334 Q N 1.402 121.223 119.800 0.035 0.000 2.230 334 Q HA 0.384 4.717 4.340 -0.012 0.000 0.253 334 Q C -0.303 175.712 176.000 0.024 0.000 0.919 334 Q CA -0.673 55.148 55.803 0.030 0.000 0.908 334 Q CB 1.118 29.872 28.738 0.027 0.000 1.245 334 Q HN 0.407 nan 8.270 nan 0.000 0.437 335 N N 0.516 119.227 118.700 0.018 0.000 2.458 335 N HA 0.007 4.740 4.740 -0.012 0.000 0.258 335 N C 0.501 176.011 175.510 0.000 0.000 1.219 335 N CA 0.244 53.298 53.050 0.007 0.000 0.902 335 N CB 1.268 39.745 38.487 -0.017 0.000 1.076 335 N HN 0.672 nan 8.380 nan 0.000 0.455 336 A N 2.301 125.120 122.820 -0.001 0.000 1.968 336 A HA 0.110 4.423 4.320 -0.012 0.000 0.217 336 A C 1.058 178.631 177.584 -0.019 0.000 1.169 336 A CA 1.201 53.234 52.037 -0.007 0.000 0.638 336 A CB -0.311 18.686 19.000 -0.004 0.000 0.812 336 A HN 0.592 nan 8.150 nan 0.000 0.446 337 G N -0.948 107.828 108.800 -0.041 0.000 2.379 337 G HA2 0.490 4.443 3.960 -0.012 0.000 0.327 337 G HA3 0.490 4.443 3.960 -0.012 0.000 0.327 337 G C -1.619 173.188 174.900 -0.155 0.000 1.145 337 G CA -1.100 43.938 45.100 -0.102 0.000 0.905 337 G HN 0.028 nan 8.290 nan 0.000 0.466 338 P HA -0.032 nan 4.420 nan 0.000 0.225 338 P C 1.782 178.936 177.300 -0.244 0.000 1.156 338 P CA 0.973 64.059 63.100 -0.022 0.000 0.787 338 P CB 0.468 32.272 31.700 0.173 0.000 0.802 339 A N 0.856 123.366 122.820 -0.517 0.000 1.902 339 A HA -0.169 4.144 4.320 -0.012 0.000 0.217 339 A C 2.501 179.412 177.584 -1.121 0.000 1.181 339 A CA 1.359 52.868 52.037 -0.880 0.000 0.623 339 A CB -1.199 17.002 19.000 -1.332 0.000 0.818 339 A HN 0.048 nan 8.150 nan 0.000 0.443 340 R N -0.384 119.401 120.500 -1.191 0.000 2.148 340 R HA -0.047 4.285 4.340 -0.012 0.000 0.223 340 R C 1.845 177.918 176.300 -0.377 0.000 1.088 340 R CA 1.337 56.943 56.100 -0.824 0.000 0.985 340 R CB -0.221 29.774 30.300 -0.508 0.000 0.880 340 R HN 0.397 nan 8.270 nan 0.000 0.451 341 V N 0.822 120.549 119.914 -0.311 0.000 2.358 341 V HA -0.212 3.901 4.120 -0.012 0.000 0.246 341 V C 2.134 178.120 176.094 -0.180 0.000 1.047 341 V CA 1.163 63.342 62.300 -0.201 0.000 1.035 341 V CB -0.497 31.211 31.823 -0.192 0.000 0.658 341 V HN 0.263 nan 8.190 nan 0.000 0.452 342 L N -0.726 120.371 121.223 -0.210 0.000 2.156 342 L HA 0.018 4.351 4.340 -0.012 0.000 0.208 342 L C 2.078 178.967 176.870 0.030 0.000 1.095 342 L CA 1.628 56.389 54.840 -0.131 0.000 0.770 342 L CB -0.774 41.202 42.059 -0.138 0.000 0.914 342 L HN 0.317 nan 8.230 nan 0.000 0.439 343 F N 0.325 120.179 119.950 -0.160 0.000 2.206 343 F HA -0.143 4.378 4.527 -0.010 0.000 0.298 343 F C 2.472 178.410 175.800 0.229 0.000 1.090 343 F CA 1.806 59.831 58.000 0.043 0.000 1.323 343 F CB -0.230 38.729 39.000 -0.069 0.000 1.028 343 F HN 0.097 nan 8.300 nan 0.000 0.492 344 K N -0.183 120.305 120.400 0.147 0.000 2.002 344 K HA -0.182 4.130 4.320 -0.012 0.000 0.209 344 K C 2.007 178.630 176.600 0.040 0.000 1.048 344 K CA 2.177 58.618 56.287 0.256 0.000 0.930 344 K CB -0.579 32.090 32.500 0.281 0.000 0.714 344 K HN 0.399 nan 8.250 nan 0.000 0.438 345 T N -2.220 112.336 114.554 0.003 0.000 2.951 345 T HA -0.144 4.199 4.350 -0.012 0.000 0.268 345 T C 1.615 176.285 174.700 -0.050 0.000 1.073 345 T CA 0.736 62.809 62.100 -0.045 0.000 1.134 345 T CB -0.465 68.356 68.868 -0.077 0.000 0.884 345 T HN 0.564 nan 8.240 nan 0.000 0.479 346 W N 1.723 122.902 121.300 -0.203 0.000 2.381 346 W HA 0.205 4.858 4.660 -0.011 0.000 0.301 346 W C 1.710 178.007 176.519 -0.370 0.000 1.205 346 W CA 0.406 57.617 57.345 -0.223 0.000 1.285 346 W CB -0.423 28.944 29.460 -0.155 0.000 1.133 346 W HN 0.171 nan 8.180 nan 0.000 0.521 347 L N 0.536 121.423 121.223 -0.560 0.000 2.083 347 L HA -0.213 4.120 4.340 -0.012 0.000 0.209 347 L C 2.405 178.593 176.870 -1.136 0.000 1.083 347 L CA 1.827 56.059 54.840 -1.013 0.000 0.752 347 L CB -0.763 40.821 42.059 -0.791 0.000 0.899 347 L HN 0.033 nan 8.230 nan 0.000 0.433 348 E N -0.502 119.353 120.200 -0.574 0.000 2.150 348 E HA -0.183 4.160 4.350 -0.012 0.000 0.193 348 E C 2.011 178.445 176.600 -0.276 0.000 0.985 348 E CA 0.690 56.925 56.400 -0.275 0.000 0.814 348 E CB 0.075 29.725 29.700 -0.083 0.000 0.752 348 E HN 0.384 nan 8.360 nan 0.000 0.466 349 E N 0.125 120.119 120.200 -0.344 0.000 2.274 349 E HA -0.074 4.269 4.350 -0.012 0.000 0.194 349 E C 1.892 178.266 176.600 -0.376 0.000 0.996 349 E CA 0.602 56.834 56.400 -0.280 0.000 0.840 349 E CB 0.032 29.607 29.700 -0.208 0.000 0.772 349 E HN 0.276 nan 8.360 nan 0.000 0.491 350 M N -0.335 118.867 119.600 -0.663 0.000 2.254 350 M HA -0.084 4.389 4.480 -0.012 0.000 0.265 350 M C 1.705 177.771 176.300 -0.389 0.000 1.066 350 M CA 1.026 55.936 55.300 -0.651 0.000 1.123 350 M CB -0.694 31.282 32.600 -1.039 0.000 1.388 350 M HN 0.103 nan 8.290 nan 0.000 0.425 351 Y N 0.422 120.559 120.300 -0.272 0.000 2.314 351 Y HA -0.033 4.510 4.550 -0.012 0.000 0.293 351 Y C 2.354 178.163 175.900 -0.151 0.000 1.129 351 Y CA 0.673 58.659 58.100 -0.190 0.000 1.201 351 Y CB -0.904 37.455 38.460 -0.168 0.000 0.999 351 Y HN 0.199 nan 8.280 nan 0.000 0.541 352 K N 0.330 120.724 120.400 -0.011 0.000 2.209 352 K HA -0.162 4.151 4.320 -0.012 0.000 0.204 352 K C 0.961 177.535 176.600 -0.043 0.000 1.048 352 K CA 1.594 57.863 56.287 -0.030 0.000 0.940 352 K CB -0.063 32.406 32.500 -0.053 0.000 0.729 352 K HN 0.520 nan 8.250 nan 0.000 0.451 353 Q N -1.025 118.740 119.800 -0.058 0.000 2.106 353 Q HA 0.157 4.490 4.340 -0.012 0.000 0.273 353 Q C 0.341 176.306 176.000 -0.057 0.000 0.853 353 Q CA -0.188 55.585 55.803 -0.049 0.000 1.118 353 Q CB 1.003 29.718 28.738 -0.038 0.000 1.240 353 Q HN -0.073 nan 8.270 nan 0.000 0.445 354 V N -0.511 119.361 119.914 -0.070 0.000 3.415 354 V HA 0.120 4.233 4.120 -0.012 0.000 0.204 354 V C 1.029 177.059 176.094 -0.107 0.000 1.365 354 V CA 0.152 62.388 62.300 -0.107 0.000 1.310 354 V CB 0.516 32.255 31.823 -0.140 0.000 1.231 354 V HN 0.317 nan 8.190 nan 0.000 0.538 355 L N -0.076 121.111 121.223 -0.060 0.000 2.872 355 L HA 0.319 4.652 4.340 -0.012 0.000 0.245 355 L C 1.548 178.360 176.870 -0.096 0.000 1.211 355 L CA 0.221 55.011 54.840 -0.084 0.000 1.013 355 L CB 0.476 42.514 42.059 -0.035 0.000 1.326 355 L HN 0.352 nan 8.230 nan 0.000 0.525 356 M N 0.135 119.689 119.600 -0.077 0.000 2.398 356 M HA 0.053 4.526 4.480 -0.012 0.000 0.261 356 M C -0.490 175.756 176.300 -0.091 0.000 1.125 356 M CA 1.332 56.587 55.300 -0.076 0.000 1.183 356 M CB -0.543 32.026 32.600 -0.052 0.000 1.322 356 M HN 0.080 nan 8.290 nan 0.000 0.467 357 P HA -0.068 nan 4.420 nan 0.000 0.218 357 P C 1.575 178.813 177.300 -0.103 0.000 1.152 357 P CA 0.873 63.924 63.100 -0.082 0.000 0.826 357 P CB -0.036 31.625 31.700 -0.065 0.000 0.790 358 V N -0.204 119.637 119.914 -0.122 0.000 2.323 358 V HA -0.043 4.070 4.120 -0.012 0.000 0.244 358 V C 0.862 176.840 176.094 -0.192 0.000 1.041 358 V CA 1.043 63.257 62.300 -0.144 0.000 1.025 358 V CB -0.405 31.329 31.823 -0.149 0.000 0.656 358 V HN -0.202 nan 8.190 nan 0.000 0.451 359 V N 2.958 122.732 119.914 -0.234 0.000 2.572 359 V HA 0.223 4.336 4.120 -0.012 0.000 0.291 359 V C -1.979 173.958 176.094 -0.262 0.000 1.039 359 V CA -1.219 60.893 62.300 -0.314 0.000 1.055 359 V CB 0.379 31.979 31.823 -0.372 0.000 0.969 359 V HN 0.453 nan 8.190 nan 0.000 0.482 360 P HA 0.048 nan 4.420 nan 0.000 0.267 360 P C 0.898 178.024 177.300 -0.289 0.000 1.200 360 P CA -0.167 62.753 63.100 -0.301 0.000 0.772 360 P CB 0.487 31.939 31.700 -0.414 0.000 0.855 361 E N 1.621 121.704 120.200 -0.194 0.000 2.204 361 E HA -0.149 4.194 4.350 -0.012 0.000 0.194 361 E C 1.266 177.800 176.600 -0.110 0.000 0.989 361 E CA 1.658 57.979 56.400 -0.131 0.000 0.824 361 E CB -0.983 28.666 29.700 -0.085 0.000 0.756 361 E HN 0.481 nan 8.360 nan 0.000 0.477 362 S N 1.853 117.471 115.700 -0.137 0.000 2.353 362 S HA -0.215 4.248 4.470 -0.012 0.000 0.222 362 S C 1.590 176.258 174.600 0.114 0.000 1.035 362 S CA 1.627 59.826 58.200 -0.001 0.000 1.025 362 S CB -1.082 62.165 63.200 0.078 0.000 0.902 362 S HN 0.708 nan 8.310 nan 0.000 0.440 363 H N -0.113 118.939 119.070 -0.031 0.000 2.542 363 H HA 0.474 5.023 4.556 -0.012 0.000 0.283 363 H C 1.764 177.092 175.328 -0.000 0.000 1.059 363 H CA -0.297 55.745 56.048 -0.010 0.000 1.162 363 H CB 0.053 29.821 29.762 0.009 0.000 1.539 363 H HN 0.285 nan 8.280 nan 0.000 0.543 364 R N 1.835 122.311 120.500 -0.040 0.000 2.133 364 R HA -0.212 4.121 4.340 -0.012 0.000 0.247 364 R C 2.126 178.411 176.300 -0.025 0.000 1.151 364 R CA 1.431 57.493 56.100 -0.063 0.000 0.971 364 R CB -0.242 30.003 30.300 -0.091 0.000 0.866 364 R HN 0.429 nan 8.270 nan 0.000 0.447 365 A N 0.619 123.431 122.820 -0.013 0.000 2.015 365 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 365 A C 2.150 179.703 177.584 -0.052 0.000 1.163 365 A CA 1.377 53.390 52.037 -0.039 0.000 0.646 365 A CB -0.488 18.499 19.000 -0.022 0.000 0.806 365 A HN 0.529 nan 8.150 nan 0.000 0.448 366 M N -2.132 117.477 119.600 0.015 0.000 2.229 366 M HA -0.129 4.344 4.480 -0.012 0.000 0.264 366 M C 1.507 177.711 176.300 -0.160 0.000 1.063 366 M CA 1.668 56.949 55.300 -0.032 0.000 1.114 366 M CB -0.073 32.563 32.600 0.060 0.000 1.387 366 M HN 0.567 nan 8.290 nan 0.000 0.420 367 Y N -1.146 119.030 120.300 -0.205 0.000 2.503 367 Y HA 0.084 4.627 4.550 -0.012 0.000 0.277 367 Y C 2.021 177.598 175.900 -0.538 0.000 1.102 367 Y CA 0.647 58.573 58.100 -0.291 0.000 1.261 367 Y CB 0.473 38.797 38.460 -0.226 0.000 1.096 367 Y HN 0.300 nan 8.280 nan 0.000 0.546 368 S N -0.188 115.285 115.700 -0.378 0.000 2.526 368 S HA 0.217 4.680 4.470 -0.012 0.000 0.247 368 S C -0.044 174.225 174.600 -0.552 0.000 1.076 368 S CA -0.580 57.206 58.200 -0.689 0.000 1.105 368 S CB -0.121 62.902 63.200 -0.295 0.000 0.793 368 S HN 0.096 nan 8.310 nan 0.000 0.458 369 Q N 0.761 120.262 119.800 -0.499 0.000 2.235 369 Q HA 0.299 4.632 4.340 -0.012 0.000 0.256 369 Q C 0.814 176.658 176.000 -0.261 0.000 0.951 369 Q CA -0.142 55.490 55.803 -0.285 0.000 0.890 369 Q CB 1.896 30.515 28.738 -0.197 0.000 1.279 369 Q HN 0.395 nan 8.270 nan 0.000 0.444 370 T N 0.305 114.771 114.554 -0.147 0.000 2.894 370 T HA 0.078 4.421 4.350 -0.012 0.000 0.258 370 T C 1.078 175.484 174.700 -0.491 0.000 1.043 370 T CA 1.835 63.790 62.100 -0.243 0.000 1.141 370 T CB 0.041 68.699 68.868 -0.349 0.000 0.873 370 T HN 0.923 nan 8.240 nan 0.000 0.449 371 G N 0.797 109.367 108.800 -0.383 0.000 2.604 371 G HA2 -0.128 3.824 3.960 -0.012 0.000 0.205 371 G HA3 -0.128 3.824 3.960 -0.012 0.000 0.205 371 G C 0.166 174.973 174.900 -0.155 0.000 1.186 371 G CA -0.068 44.878 45.100 -0.257 0.000 0.753 371 G HN 0.695 nan 8.290 nan 0.000 0.526 372 F N 1.800 121.774 119.950 0.040 0.000 2.480 372 F HA 0.791 5.312 4.527 -0.011 0.000 0.319 372 F C 0.756 176.522 175.800 -0.058 0.000 1.230 372 F CA -1.594 56.412 58.000 0.011 0.000 1.285 372 F CB -0.302 38.739 39.000 0.069 0.000 1.208 372 F HN 0.782 nan 8.300 nan 0.000 0.579 373 A N 0.775 123.660 122.820 0.110 0.000 2.388 373 A HA 0.512 4.825 4.320 -0.012 0.000 0.257 373 A C 0.228 177.785 177.584 -0.045 0.000 1.095 373 A CA 0.161 52.116 52.037 -0.136 0.000 0.791 373 A CB 0.022 18.618 19.000 -0.673 0.000 1.029 373 A HN 0.994 nan 8.150 nan 0.000 0.489 374 T N 0.072 114.609 114.554 -0.028 0.000 2.924 374 T HA 0.393 4.736 4.350 -0.012 0.000 0.291 374 T C 1.223 175.931 174.700 0.012 0.000 1.045 374 T CA 0.079 62.185 62.100 0.011 0.000 1.015 374 T CB 1.306 70.200 68.868 0.043 0.000 1.103 374 T HN 0.777 nan 8.240 nan 0.000 0.496 375 Q N 1.609 121.432 119.800 0.037 0.000 2.096 375 Q HA -0.116 4.217 4.340 -0.012 0.000 0.204 375 Q C 0.857 176.894 176.000 0.063 0.000 0.982 375 Q CA 1.172 57.013 55.803 0.063 0.000 0.850 375 Q CB -0.350 28.428 28.738 0.068 0.000 0.901 375 Q HN 0.573 nan 8.270 nan 0.000 0.422 376 Q N 1.594 121.424 119.800 0.051 0.000 2.337 376 Q HA 0.266 4.599 4.340 -0.012 0.000 0.270 376 Q C -0.061 175.969 176.000 0.050 0.000 1.002 376 Q CA 0.583 56.416 55.803 0.051 0.000 0.888 376 Q CB 0.942 29.706 28.738 0.043 0.000 1.222 376 Q HN 0.371 nan 8.270 nan 0.000 0.400 377 G N 4.049 112.883 108.800 0.058 0.000 2.684 377 G HA2 0.460 4.413 3.960 -0.012 0.000 0.255 377 G HA3 0.460 4.413 3.960 -0.012 0.000 0.255 377 G C -2.214 172.719 174.900 0.054 0.000 1.219 377 G CA -0.865 44.271 45.100 0.061 0.000 0.901 377 G HN 0.733 nan 8.290 nan 0.000 0.548 378 P HA 0.350 nan 4.420 nan 0.000 0.289 378 P C -1.156 176.185 177.300 0.067 0.000 1.293 378 P CA -0.987 62.156 63.100 0.072 0.000 0.897 378 P CB 1.807 33.558 31.700 0.086 0.000 1.166 379 N N 1.195 119.943 118.700 0.079 0.000 2.417 379 N HA 0.277 5.010 4.740 -0.012 0.000 0.274 379 N C -1.673 173.915 175.510 0.130 0.000 0.987 379 N CA -1.163 51.945 53.050 0.097 0.000 0.912 379 N CB 1.093 39.658 38.487 0.130 0.000 1.177 379 N HN 0.315 nan 8.380 nan 0.000 0.490 380 P HA 0.072 nan 4.420 nan 0.000 0.213 380 P C 0.809 178.203 177.300 0.157 0.000 1.170 380 P CA 0.927 64.106 63.100 0.132 0.000 0.889 380 P CB 0.375 32.141 31.700 0.110 0.000 0.782 381 G N -1.889 107.055 108.800 0.240 0.000 4.142 381 G HA2 -0.080 3.872 3.960 -0.012 0.000 0.131 381 G HA3 -0.080 3.872 3.960 -0.012 0.000 0.131 381 G C -0.376 174.749 174.900 0.374 0.000 2.153 381 G CA 0.150 45.462 45.100 0.353 0.000 0.993 381 G HN 0.433 nan 8.290 nan 0.000 0.294 382 S N 1.691 117.535 115.700 0.239 0.000 2.411 382 S HA 0.573 5.036 4.470 -0.012 0.000 0.294 382 S C 1.327 176.051 174.600 0.207 0.000 1.115 382 S CA -0.438 57.922 58.200 0.266 0.000 1.071 382 S CB 1.561 64.903 63.200 0.238 0.000 0.967 382 S HN 0.287 nan 8.310 nan 0.000 0.488 383 I N 2.966 123.671 120.570 0.224 0.000 2.052 383 I HA -0.161 4.002 4.170 -0.012 0.000 0.235 383 I C 1.745 177.921 176.117 0.099 0.000 1.046 383 I CA 1.605 63.002 61.300 0.162 0.000 1.308 383 I CB -1.252 36.867 38.000 0.199 0.000 1.031 383 I HN 1.020 nan 8.210 nan 0.000 0.395 384 N N -0.707 118.026 118.700 0.055 0.000 5.925 384 N HA -0.236 4.497 4.740 -0.012 0.000 0.361 384 N C -1.055 174.476 175.510 0.035 0.000 0.922 384 N CA 0.996 54.042 53.050 -0.007 0.000 1.177 384 N CB -0.697 37.791 38.487 0.002 0.000 0.806 384 N HN 0.044 nan 8.380 nan 0.000 0.456 385 L N 0.691 121.923 121.223 0.015 0.000 2.341 385 L HA 0.482 4.815 4.340 -0.012 0.000 0.278 385 L C 0.803 177.655 176.870 -0.029 0.000 1.005 385 L CA -0.445 54.411 54.840 0.027 0.000 0.818 385 L CB 1.247 43.334 42.059 0.047 0.000 1.259 385 L HN 0.595 nan 8.230 nan 0.000 0.418 386 S N 2.799 118.464 115.700 -0.058 0.000 2.596 386 S HA 0.166 4.629 4.470 -0.012 0.000 0.260 386 S C 1.420 175.917 174.600 -0.172 0.000 1.336 386 S CA -0.361 57.757 58.200 -0.137 0.000 0.993 386 S CB 0.506 63.592 63.200 -0.190 0.000 0.923 386 S HN 0.598 nan 8.310 nan 0.000 0.567 387 M N 2.488 121.897 119.600 -0.317 0.000 2.213 387 M HA -0.015 4.458 4.480 -0.012 0.000 0.263 387 M C 2.279 178.405 176.300 -0.290 0.000 1.062 387 M CA 1.840 56.872 55.300 -0.446 0.000 1.105 387 M CB -2.254 29.747 32.600 -0.998 0.000 1.385 387 M HN 0.926 nan 8.290 nan 0.000 0.417 388 G N -0.405 108.244 108.800 -0.252 0.000 2.408 388 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.217 388 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.217 388 G C 1.495 176.509 174.900 0.191 0.000 1.150 388 G CA 1.320 46.390 45.100 -0.050 0.000 0.776 388 G HN 0.434 nan 8.290 nan 0.000 0.542 389 T N 0.842 115.508 114.554 0.186 0.000 2.821 389 T HA -0.041 4.302 4.350 -0.012 0.000 0.267 389 T C 2.289 177.080 174.700 0.153 0.000 1.046 389 T CA 1.306 63.552 62.100 0.243 0.000 1.139 389 T CB -0.081 68.918 68.868 0.219 0.000 0.871 389 T HN 0.303 nan 8.240 nan 0.000 0.454 390 K N 0.593 121.014 120.400 0.035 0.000 2.031 390 K HA 0.031 4.344 4.320 -0.012 0.000 0.205 390 K C 2.371 178.977 176.600 0.011 0.000 1.049 390 K CA 0.773 57.043 56.287 -0.028 0.000 0.939 390 K CB -0.398 32.068 32.500 -0.056 0.000 0.717 390 K HN 0.120 nan 8.250 nan 0.000 0.438 391 V N 1.727 121.665 119.914 0.040 0.000 2.407 391 V HA -0.221 3.892 4.120 -0.012 0.000 0.248 391 V C 2.163 178.282 176.094 0.043 0.000 1.055 391 V CA 1.299 63.632 62.300 0.055 0.000 1.049 391 V CB -0.318 31.564 31.823 0.099 0.000 0.662 391 V HN 0.229 nan 8.190 nan 0.000 0.455 392 L N -0.822 120.446 121.223 0.074 0.000 2.093 392 L HA -0.097 4.236 4.340 -0.012 0.000 0.208 392 L C 2.105 179.071 176.870 0.160 0.000 1.085 392 L CA 1.769 56.664 54.840 0.093 0.000 0.755 392 L CB -0.360 41.805 42.059 0.176 0.000 0.904 392 L HN 0.210 nan 8.230 nan 0.000 0.435 393 L N -0.841 120.443 121.223 0.101 0.000 2.072 393 L HA -0.149 4.183 4.340 -0.012 0.000 0.205 393 L C 2.593 179.620 176.870 0.262 0.000 1.079 393 L CA 1.386 56.247 54.840 0.036 0.000 0.752 393 L CB -0.400 41.470 42.059 -0.314 0.000 0.906 393 L HN 0.330 nan 8.230 nan 0.000 0.436 394 R N 0.102 120.730 120.500 0.213 0.000 2.276 394 R HA 0.091 4.424 4.340 -0.012 0.000 0.203 394 R C 1.977 178.403 176.300 0.210 0.000 1.017 394 R CA 0.896 57.149 56.100 0.256 0.000 1.010 394 R CB -0.457 29.955 30.300 0.186 0.000 0.900 394 R HN 0.150 nan 8.270 nan 0.000 0.469 395 A N 1.462 124.401 122.820 0.198 0.000 2.016 395 A HA 0.092 4.404 4.320 -0.012 0.000 0.217 395 A C 2.068 179.938 177.584 0.477 0.000 1.162 395 A CA 0.610 52.797 52.037 0.250 0.000 0.662 395 A CB -0.291 18.726 19.000 0.028 0.000 0.812 395 A HN 0.291 nan 8.150 nan 0.000 0.450 396 L N -0.701 120.774 121.223 0.421 0.000 2.093 396 L HA -0.122 4.211 4.340 -0.012 0.000 0.208 396 L C 2.414 179.407 176.870 0.206 0.000 1.085 396 L CA 0.782 55.802 54.840 0.300 0.000 0.755 396 L CB -0.446 41.752 42.059 0.232 0.000 0.904 396 L HN 0.219 nan 8.230 nan 0.000 0.435 397 V N -0.213 119.825 119.914 0.207 0.000 2.358 397 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 397 V C 2.336 178.554 176.094 0.206 0.000 1.047 397 V CA 1.438 63.844 62.300 0.177 0.000 1.035 397 V CB -0.352 31.538 31.823 0.111 0.000 0.658 397 V HN 0.317 nan 8.190 nan 0.000 0.452 398 L N 0.461 121.798 121.223 0.190 0.000 2.083 398 L HA -0.147 4.186 4.340 -0.012 0.000 0.209 398 L C 2.362 179.315 176.870 0.139 0.000 1.083 398 L CA 2.223 57.163 54.840 0.167 0.000 0.752 398 L CB -0.694 41.461 42.059 0.161 0.000 0.899 398 L HN 0.472 nan 8.230 nan 0.000 0.433 399 E N -0.735 119.547 120.200 0.136 0.000 2.106 399 E HA -0.179 4.164 4.350 -0.012 0.000 0.192 399 E C 2.073 178.656 176.600 -0.030 0.000 0.984 399 E CA 0.996 57.424 56.400 0.047 0.000 0.806 399 E CB -0.124 29.551 29.700 -0.042 0.000 0.750 399 E HN 0.583 nan 8.360 nan 0.000 0.458 400 A N 0.420 123.204 122.820 -0.061 0.000 1.969 400 A HA -0.087 4.226 4.320 -0.012 0.000 0.218 400 A C 0.613 177.897 177.584 -0.501 0.000 1.169 400 A CA 0.917 52.792 52.037 -0.269 0.000 0.635 400 A CB -0.142 18.686 19.000 -0.287 0.000 0.810 400 A HN 0.341 nan 8.150 nan 0.000 0.445 401 H N -0.443 118.638 119.070 0.017 0.000 2.569 401 H HA 0.292 4.841 4.556 -0.012 0.000 0.247 401 H C -2.912 172.432 175.328 0.026 0.000 1.346 401 H CA -2.080 53.977 56.048 0.015 0.000 1.502 401 H CB 0.153 29.920 29.762 0.007 0.000 1.512 401 H HN 0.209 nan 8.280 nan 0.000 0.502 402 P HA -0.009 nan 4.420 nan 0.000 0.267 402 P C 0.128 177.472 177.300 0.072 0.000 1.205 402 P CA 0.250 63.393 63.100 0.070 0.000 0.765 402 P CB 1.058 32.783 31.700 0.041 0.000 0.828 403 D N 4.140 124.580 120.400 0.067 0.000 2.440 403 D HA 0.151 4.784 4.640 -0.012 0.000 0.239 403 D C -1.464 174.862 176.300 0.043 0.000 1.084 403 D CA -2.128 51.904 54.000 0.054 0.000 0.843 403 D CB 1.586 42.418 40.800 0.055 0.000 1.097 403 D HN 0.149 nan 8.370 nan 0.000 0.531 404 P HA -0.131 nan 4.420 nan 0.000 0.220 404 P C 1.118 178.433 177.300 0.025 0.000 1.148 404 P CA 0.726 63.843 63.100 0.029 0.000 0.803 404 P CB 0.735 32.449 31.700 0.024 0.000 0.782 405 K N -0.135 120.280 120.400 0.025 0.000 2.228 405 K HA -0.012 4.301 4.320 -0.012 0.000 0.202 405 K C 1.275 177.888 176.600 0.022 0.000 1.051 405 K CA 0.335 56.635 56.287 0.021 0.000 0.960 405 K CB -0.213 32.299 32.500 0.020 0.000 0.743 405 K HN -0.048 nan 8.250 nan 0.000 0.458 406 R N -0.021 120.497 120.500 0.029 0.000 2.404 406 R HA 0.311 4.644 4.340 -0.012 0.000 0.291 406 R C -1.129 175.190 176.300 0.031 0.000 1.025 406 R CA -0.513 55.606 56.100 0.031 0.000 0.991 406 R CB 1.114 31.438 30.300 0.041 0.000 1.053 406 R HN -0.120 nan 8.270 nan 0.000 0.479 407 V N 4.100 124.027 119.914 0.023 0.000 2.481 407 V HA 0.219 4.332 4.120 -0.012 0.000 0.286 407 V C -0.067 176.043 176.094 0.027 0.000 1.042 407 V CA -0.777 61.535 62.300 0.020 0.000 0.928 407 V CB 1.402 33.226 31.823 0.002 0.000 0.986 407 V HN 0.755 nan 8.190 nan 0.000 0.462 408 N N 2.740 121.467 118.700 0.045 0.000 2.473 408 N HA 0.312 5.045 4.740 -0.012 0.000 0.291 408 N C 0.585 176.107 175.510 0.020 0.000 1.083 408 N CA -0.443 52.650 53.050 0.071 0.000 0.951 408 N CB 1.994 40.569 38.487 0.148 0.000 1.164 408 N HN 0.297 nan 8.380 nan 0.000 0.480 409 V N 2.482 122.357 119.914 -0.064 0.000 2.719 409 V HA -0.079 4.034 4.120 -0.012 0.000 0.252 409 V C 1.464 177.440 176.094 -0.196 0.000 1.065 409 V CA 1.207 63.396 62.300 -0.184 0.000 1.086 409 V CB -0.920 30.717 31.823 -0.309 0.000 0.700 409 V HN 0.547 nan 8.190 nan 0.000 0.467 410 F N 1.274 121.232 119.950 0.014 0.000 2.146 410 F HA 0.281 4.801 4.527 -0.012 0.000 0.298 410 F C 2.211 178.018 175.800 0.010 0.000 1.096 410 F CA 1.393 59.402 58.000 0.016 0.000 1.275 410 F CB -1.113 37.904 39.000 0.028 0.000 1.008 410 F HN 0.300 nan 8.300 nan 0.000 0.480 411 G N 0.866 109.783 108.800 0.195 0.000 2.889 411 G HA2 -0.437 3.516 3.960 -0.012 0.000 0.308 411 G HA3 -0.437 3.516 3.960 -0.012 0.000 0.308 411 G C 1.058 176.015 174.900 0.096 0.000 1.248 411 G CA 0.552 45.715 45.100 0.105 0.000 0.982 411 G HN 0.489 nan 8.290 nan 0.000 0.571 412 E N 1.324 121.569 120.200 0.076 0.000 2.489 412 E HA 0.343 4.686 4.350 -0.012 0.000 0.193 412 E C 1.059 177.696 176.600 0.061 0.000 1.057 412 E CA 0.167 56.601 56.400 0.056 0.000 0.866 412 E CB 0.114 29.837 29.700 0.039 0.000 0.916 412 E HN 0.592 nan 8.360 nan 0.000 0.500 413 R N 0.418 120.974 120.500 0.093 0.000 2.807 413 R HA 0.377 4.709 4.340 -0.012 0.000 0.276 413 R C -0.729 175.594 176.300 0.039 0.000 0.979 413 R CA -0.772 55.377 56.100 0.082 0.000 0.928 413 R CB 2.019 32.390 30.300 0.119 0.000 1.191 413 R HN -0.040 nan 8.270 nan 0.000 0.471 414 S N -0.123 115.569 115.700 -0.014 0.000 2.603 414 S HA 0.067 4.530 4.470 -0.012 0.000 0.268 414 S C 0.971 175.448 174.600 -0.205 0.000 1.317 414 S CA -0.438 57.694 58.200 -0.114 0.000 1.012 414 S CB 1.188 64.355 63.200 -0.055 0.000 0.926 414 S HN 0.612 nan 8.310 nan 0.000 0.539 415 S N 2.195 117.633 115.700 -0.436 0.000 2.382 415 S HA -0.106 4.357 4.470 -0.012 0.000 0.228 415 S C 1.850 176.429 174.600 -0.035 0.000 1.027 415 S CA 1.148 59.054 58.200 -0.490 0.000 0.991 415 S CB -0.247 62.649 63.200 -0.507 0.000 0.823 415 S HN 0.742 nan 8.310 nan 0.000 0.469 416 Q N 0.347 120.155 119.800 0.014 0.000 2.245 416 Q HA -0.002 4.330 4.340 -0.012 0.000 0.201 416 Q C 1.896 177.990 176.000 0.156 0.000 0.955 416 Q CA 0.617 56.487 55.803 0.112 0.000 0.870 416 Q CB -0.068 28.720 28.738 0.083 0.000 0.945 416 Q HN 0.634 nan 8.270 nan 0.000 0.461 417 E N 0.708 120.976 120.200 0.113 0.000 2.106 417 E HA -0.145 4.198 4.350 -0.012 0.000 0.192 417 E C 1.898 178.587 176.600 0.149 0.000 0.984 417 E CA 0.865 57.341 56.400 0.127 0.000 0.806 417 E CB 0.036 29.782 29.700 0.078 0.000 0.750 417 E HN 0.355 nan 8.360 nan 0.000 0.458 418 I N 0.370 121.034 120.570 0.156 0.000 2.406 418 I HA -0.202 3.961 4.170 -0.012 0.000 0.249 418 I C 2.442 178.672 176.117 0.187 0.000 1.122 418 I CA 0.741 62.134 61.300 0.155 0.000 1.431 418 I CB -0.167 37.946 38.000 0.188 0.000 1.087 418 I HN 0.125 nan 8.210 nan 0.000 0.424 419 M N -0.160 119.602 119.600 0.269 0.000 2.117 419 M HA -0.240 4.233 4.480 -0.012 0.000 0.262 419 M C 2.535 179.115 176.300 0.466 0.000 1.065 419 M CA 1.648 57.212 55.300 0.440 0.000 1.114 419 M CB -0.690 32.209 32.600 0.500 0.000 1.361 419 M HN 0.278 nan 8.290 nan 0.000 0.408 420 H N 0.421 119.623 119.070 0.221 0.000 2.319 420 H HA -0.106 4.443 4.556 -0.011 0.000 0.299 420 H C 1.849 177.265 175.328 0.148 0.000 1.092 420 H CA 2.153 58.298 56.048 0.163 0.000 1.302 420 H CB -0.436 29.391 29.762 0.108 0.000 1.373 420 H HN 0.279 nan 8.280 nan 0.000 0.497 421 T N 0.490 115.179 114.554 0.225 0.000 2.777 421 T HA -0.057 4.286 4.350 -0.012 0.000 0.266 421 T C 2.272 177.045 174.700 0.123 0.000 1.040 421 T CA 1.423 63.581 62.100 0.097 0.000 1.141 421 T CB -0.633 68.262 68.868 0.045 0.000 0.868 421 T HN 0.465 nan 8.240 nan 0.000 0.444 422 A N 1.153 124.058 122.820 0.142 0.000 1.933 422 A HA 0.011 4.323 4.320 -0.012 0.000 0.218 422 A C 2.255 179.996 177.584 0.262 0.000 1.175 422 A CA 1.188 53.270 52.037 0.074 0.000 0.628 422 A CB -0.788 18.110 19.000 -0.170 0.000 0.814 422 A HN 0.409 nan 8.150 nan 0.000 0.444 423 L N -0.415 121.084 121.223 0.460 0.000 2.056 423 L HA -0.181 4.152 4.340 -0.012 0.000 0.207 423 L C 2.527 179.529 176.870 0.221 0.000 1.078 423 L CA 2.123 57.201 54.840 0.397 0.000 0.749 423 L CB -0.429 41.789 42.059 0.264 0.000 0.901 423 L HN 0.481 nan 8.230 nan 0.000 0.433 424 Q N -0.759 119.160 119.800 0.199 0.000 2.123 424 Q HA -0.160 4.173 4.340 -0.012 0.000 0.199 424 Q C 1.968 178.016 176.000 0.079 0.000 0.966 424 Q CA 1.824 57.703 55.803 0.126 0.000 0.845 424 Q CB -0.229 28.565 28.738 0.094 0.000 0.907 424 Q HN 0.680 nan 8.270 nan 0.000 0.439 425 N N 0.356 119.097 118.700 0.069 0.000 2.188 425 N HA -0.117 4.616 4.740 -0.012 0.000 0.184 425 N C 1.765 177.283 175.510 0.013 0.000 1.018 425 N CA 0.732 53.799 53.050 0.028 0.000 0.858 425 N CB -0.063 38.428 38.487 0.006 0.000 0.989 425 N HN 0.172 nan 8.380 nan 0.000 0.426 426 A N 1.218 124.062 122.820 0.040 0.000 1.898 426 A HA -0.164 4.149 4.320 -0.012 0.000 0.216 426 A C 2.090 179.649 177.584 -0.041 0.000 1.181 426 A CA 1.135 53.175 52.037 0.006 0.000 0.620 426 A CB -0.415 18.635 19.000 0.083 0.000 0.819 426 A HN 0.258 nan 8.150 nan 0.000 0.442 427 Q N -0.820 118.987 119.800 0.011 0.000 2.084 427 Q HA -0.125 4.208 4.340 -0.012 0.000 0.202 427 Q C 2.379 178.387 176.000 0.014 0.000 0.978 427 Q CA 1.357 57.170 55.803 0.016 0.000 0.844 427 Q CB -0.322 28.468 28.738 0.087 0.000 0.898 427 Q HN 0.688 nan 8.270 nan 0.000 0.426 428 A N 0.679 123.511 122.820 0.020 0.000 2.015 428 A HA -0.163 4.150 4.320 -0.012 0.000 0.219 428 A C 1.955 179.530 177.584 -0.014 0.000 1.163 428 A CA 1.129 53.177 52.037 0.018 0.000 0.646 428 A CB -0.295 18.716 19.000 0.019 0.000 0.806 428 A HN 0.173 nan 8.150 nan 0.000 0.448 429 R N -1.141 119.331 120.500 -0.048 0.000 2.075 429 R HA 0.029 4.362 4.340 -0.012 0.000 0.226 429 R C 1.723 177.943 176.300 -0.133 0.000 1.114 429 R CA 1.040 57.095 56.100 -0.075 0.000 0.972 429 R CB -0.262 29.991 30.300 -0.079 0.000 0.869 429 R HN 0.408 nan 8.270 nan 0.000 0.437 430 L N 0.363 121.441 121.223 -0.242 0.000 2.156 430 L HA -0.087 4.246 4.340 -0.012 0.000 0.208 430 L C 2.357 179.042 176.870 -0.309 0.000 1.095 430 L CA 1.680 56.225 54.840 -0.493 0.000 0.770 430 L CB -0.373 41.082 42.059 -1.006 0.000 0.914 430 L HN 0.247 nan 8.230 nan 0.000 0.439 431 S N -1.739 113.936 115.700 -0.040 0.000 2.453 431 S HA -0.195 4.268 4.470 -0.012 0.000 0.231 431 S C 1.914 176.584 174.600 0.116 0.000 1.005 431 S CA 0.797 59.109 58.200 0.187 0.000 0.949 431 S CB -0.300 63.012 63.200 0.186 0.000 0.774 431 S HN 0.547 nan 8.310 nan 0.000 0.510 432 Q N 1.164 120.988 119.800 0.040 0.000 2.096 432 Q HA -0.103 4.230 4.340 -0.012 0.000 0.197 432 Q C 2.311 178.332 176.000 0.035 0.000 0.964 432 Q CA 1.550 57.372 55.803 0.032 0.000 0.838 432 Q CB -0.007 28.735 28.738 0.007 0.000 0.906 432 Q HN 0.927 nan 8.270 nan 0.000 0.444 433 E N -0.477 119.735 120.200 0.020 0.000 2.192 433 E HA -0.030 4.313 4.350 -0.012 0.000 0.196 433 E C 0.548 177.187 176.600 0.066 0.000 0.922 433 E CA -0.205 56.211 56.400 0.027 0.000 0.924 433 E CB -0.362 29.338 29.700 -0.001 0.000 0.911 433 E HN 0.047 nan 8.360 nan 0.000 0.478 434 Q N 1.319 121.150 119.800 0.052 0.000 2.414 434 Q HA 0.053 4.386 4.340 -0.012 0.000 0.288 434 Q C 1.194 177.422 176.000 0.380 0.000 1.086 434 Q CA 1.184 57.094 55.803 0.179 0.000 0.943 434 Q CB 0.793 29.522 28.738 -0.016 0.000 1.282 434 Q HN 0.387 nan 8.270 nan 0.000 0.438 435 G N 2.721 111.742 108.800 0.368 0.000 2.717 435 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.224 435 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.224 435 G C 0.823 175.825 174.900 0.169 0.000 1.088 435 G CA 1.115 46.331 45.100 0.194 0.000 0.734 435 G HN 1.732 nan 8.290 nan 0.000 0.616 436 A N -2.434 120.685 122.820 0.498 0.000 3.095 436 A HA -0.125 4.188 4.320 -0.012 0.000 0.248 436 A C 0.418 177.806 177.584 -0.326 0.000 1.369 436 A CA 1.243 53.563 52.037 0.472 0.000 0.843 436 A CB -1.618 17.530 19.000 0.246 0.000 1.064 436 A HN 0.487 nan 8.150 nan 0.000 0.636 437 Q N -0.470 118.590 119.800 -1.233 0.000 2.490 437 Q HA 0.463 4.796 4.340 -0.012 0.000 0.255 437 Q C 1.334 176.384 176.000 -1.584 0.000 0.997 437 Q CA -0.398 54.808 55.803 -0.994 0.000 0.709 437 Q CB 0.814 29.239 28.738 -0.522 0.000 1.255 437 Q HN 0.688 nan 8.270 nan 0.000 0.486 438 M N 0.166 118.914 119.600 -1.420 0.000 2.195 438 M HA -0.251 4.222 4.480 -0.012 0.000 0.254 438 M C 1.463 177.373 176.300 -0.649 0.000 1.083 438 M CA 2.050 56.638 55.300 -1.188 0.000 1.069 438 M CB -0.453 31.957 32.600 -0.317 0.000 1.364 438 M HN 0.488 nan 8.290 nan 0.000 0.403 439 A N -0.728 121.797 122.820 -0.491 0.000 2.252 439 A HA 0.031 4.344 4.320 -0.012 0.000 0.207 439 A C 1.757 179.192 177.584 -0.248 0.000 1.194 439 A CA 0.769 52.640 52.037 -0.277 0.000 0.809 439 A CB -0.159 18.718 19.000 -0.205 0.000 0.814 439 A HN 0.298 nan 8.150 nan 0.000 0.482 440 R N -2.095 118.192 120.500 -0.356 0.000 2.519 440 R HA 0.122 4.455 4.340 -0.012 0.000 0.375 440 R C -1.093 175.223 176.300 0.027 0.000 0.926 440 R CA -1.223 54.772 56.100 -0.176 0.000 1.166 440 R CB -0.710 29.479 30.300 -0.186 0.000 1.626 440 R HN 0.625 nan 8.270 nan 0.000 0.529 441 W N 1.433 122.701 121.300 -0.054 0.000 2.692 441 W HA 0.139 4.792 4.660 -0.013 0.000 0.339 441 W C 0.484 176.956 176.519 -0.077 0.000 1.415 441 W CA 0.171 57.477 57.345 -0.065 0.000 1.389 441 W CB 0.627 30.037 29.460 -0.084 0.000 1.492 441 W HN -0.181 nan 8.180 nan 0.000 0.545 442 T N 5.654 120.349 114.554 0.235 0.000 2.952 442 T HA 0.575 4.918 4.350 -0.012 0.000 0.305 442 T C -0.470 174.255 174.700 0.040 0.000 1.064 442 T CA -0.975 61.177 62.100 0.088 0.000 1.008 442 T CB 0.821 69.728 68.868 0.066 0.000 1.078 442 T HN 0.409 nan 8.240 nan 0.000 0.459 443 M N 4.315 123.914 119.600 -0.002 0.000 2.528 443 M HA 0.746 5.219 4.480 -0.012 0.000 0.321 443 M C -2.721 173.583 176.300 0.007 0.000 1.153 443 M CA -2.307 52.988 55.300 -0.007 0.000 0.951 443 M CB 2.128 34.708 32.600 -0.034 0.000 1.705 443 M HN 0.224 nan 8.290 nan 0.000 0.451 444 P HA 0.092 nan 4.420 nan 0.000 0.268 444 P C -0.645 176.675 177.300 0.034 0.000 1.205 444 P CA 0.104 63.222 63.100 0.031 0.000 0.771 444 P CB 0.349 32.071 31.700 0.036 0.000 0.858 445 T N 1.588 116.172 114.554 0.050 0.000 2.919 445 T HA 0.168 4.511 4.350 -0.012 0.000 0.302 445 T C 0.656 175.407 174.700 0.085 0.000 1.031 445 T CA -0.292 61.849 62.100 0.068 0.000 1.127 445 T CB -0.177 68.748 68.868 0.094 0.000 0.952 445 T HN 0.450 nan 8.240 nan 0.000 0.540 446 S N 1.757 117.502 115.700 0.074 0.000 2.552 446 S HA 0.246 4.709 4.470 -0.012 0.000 0.289 446 S C -0.057 174.667 174.600 0.208 0.000 1.304 446 S CA -0.947 57.290 58.200 0.061 0.000 1.063 446 S CB 0.010 63.137 63.200 -0.122 0.000 0.848 446 S HN 0.491 nan 8.310 nan 0.000 0.499 447 V N 4.140 124.184 119.914 0.216 0.000 2.459 447 V HA 0.293 4.406 4.120 -0.012 0.000 0.295 447 V C 0.399 176.680 176.094 0.311 0.000 1.029 447 V CA -0.771 61.696 62.300 0.278 0.000 0.874 447 V CB 1.265 33.209 31.823 0.201 0.000 0.985 447 V HN 0.908 nan 8.190 nan 0.000 0.438 448 H N 5.505 124.664 119.070 0.149 0.000 2.683 448 H HA 0.503 5.052 4.556 -0.011 0.000 0.339 448 H C -0.288 174.965 175.328 -0.125 0.000 1.081 448 H CA 0.073 55.953 56.048 -0.280 0.000 1.432 448 H CB 0.834 30.047 29.762 -0.916 0.000 1.462 448 H HN 0.565 nan 8.280 nan 0.000 0.557 449 R N 3.656 124.011 120.500 -0.241 0.000 2.744 449 R HA 0.268 4.601 4.340 -0.012 0.000 0.279 449 R C -1.240 174.994 176.300 -0.110 0.000 0.977 449 R CA -0.778 55.327 56.100 0.008 0.000 0.906 449 R CB 1.763 32.104 30.300 0.068 0.000 1.197 449 R HN 0.360 nan 8.270 nan 0.000 0.463 450 F N 0.887 120.953 119.950 0.193 0.000 2.347 450 F HA 0.272 4.792 4.527 -0.013 0.000 0.366 450 F C 0.388 176.342 175.800 0.258 0.000 1.107 450 F CA -0.465 57.681 58.000 0.243 0.000 1.058 450 F CB 1.890 41.101 39.000 0.353 0.000 1.236 450 F HN 0.341 nan 8.300 nan 0.000 0.456 451 S N 2.244 118.162 115.700 0.363 0.000 2.562 451 S HA -0.026 4.437 4.470 -0.012 0.000 0.281 451 S C 0.832 175.676 174.600 0.406 0.000 1.333 451 S CA -0.580 57.848 58.200 0.380 0.000 1.052 451 S CB 0.391 63.866 63.200 0.459 0.000 0.884 451 S HN 0.663 nan 8.310 nan 0.000 0.506 452 D N 1.324 121.899 120.400 0.291 0.000 2.323 452 D HA 0.030 4.663 4.640 -0.012 0.000 0.239 452 D C 0.140 176.559 176.300 0.199 0.000 1.129 452 D CA -0.004 54.137 54.000 0.236 0.000 0.865 452 D CB -0.116 40.784 40.800 0.168 0.000 0.913 452 D HN 0.605 nan 8.370 nan 0.000 0.517 453 K N -0.150 120.387 120.400 0.227 0.000 2.568 453 K HA 0.265 4.577 4.320 -0.012 0.000 0.273 453 K C -0.643 176.000 176.600 0.073 0.000 0.951 453 K CA -1.002 55.364 56.287 0.132 0.000 0.854 453 K CB 0.943 33.506 32.500 0.104 0.000 1.424 453 K HN -0.156 nan 8.250 nan 0.000 0.427 454 N N 0.316 118.953 118.700 -0.105 0.000 2.263 454 N HA 0.009 4.742 4.740 -0.012 0.000 0.239 454 N C 0.814 176.175 175.510 -0.248 0.000 1.317 454 N CA -0.381 52.447 53.050 -0.371 0.000 0.909 454 N CB -0.207 38.065 38.487 -0.359 0.000 1.171 454 N HN 0.701 nan 8.380 nan 0.000 0.492 455 F N -3.113 116.759 119.950 -0.129 0.000 2.333 455 F HA -0.002 4.518 4.527 -0.012 0.000 0.300 455 F C 1.988 177.858 175.800 0.118 0.000 1.083 455 F CA 0.885 58.946 58.000 0.101 0.000 1.395 455 F CB -1.566 37.542 39.000 0.180 0.000 1.056 455 F HN 0.536 nan 8.300 nan 0.000 0.529 456 T N -3.296 111.085 114.554 -0.288 0.000 3.023 456 T HA 0.374 4.717 4.350 -0.012 0.000 0.266 456 T C 1.860 176.556 174.700 -0.008 0.000 1.093 456 T CA 0.800 62.837 62.100 -0.105 0.000 1.129 456 T CB -0.290 68.438 68.868 -0.233 0.000 0.899 456 T HN 0.833 nan 8.240 nan 0.000 0.491 457 G N 0.523 109.317 108.800 -0.010 0.000 2.201 457 G HA2 -0.179 3.774 3.960 -0.012 0.000 0.212 457 G HA3 -0.179 3.774 3.960 -0.012 0.000 0.212 457 G C 0.193 175.099 174.900 0.010 0.000 0.994 457 G CA -0.080 45.040 45.100 0.033 0.000 0.644 457 G HN 0.715 nan 8.290 nan 0.000 0.508 458 T N 3.702 118.233 114.554 -0.037 0.000 2.814 458 T HA 0.497 4.840 4.350 -0.012 0.000 0.297 458 T C -2.356 172.335 174.700 -0.015 0.000 0.956 458 T CA -0.580 61.499 62.100 -0.034 0.000 1.123 458 T CB 1.733 70.559 68.868 -0.070 0.000 0.902 458 T HN 0.112 nan 8.240 nan 0.000 0.528 459 P HA 0.190 nan 4.420 nan 0.000 0.271 459 P C 0.342 177.666 177.300 0.040 0.000 1.220 459 P CA -0.123 63.002 63.100 0.041 0.000 0.768 459 P CB 0.600 32.328 31.700 0.046 0.000 0.848 460 Q N 0.207 120.047 119.800 0.065 0.000 2.402 460 Q HA 0.083 4.415 4.340 -0.012 0.000 0.206 460 Q C 0.750 176.807 176.000 0.095 0.000 0.919 460 Q CA 0.793 56.641 55.803 0.075 0.000 0.923 460 Q CB 0.442 29.238 28.738 0.097 0.000 1.048 460 Q HN 0.466 nan 8.270 nan 0.000 0.515 461 T N -0.761 113.855 114.554 0.104 0.000 2.731 461 T HA 0.393 4.736 4.350 -0.012 0.000 0.300 461 T C -1.186 173.565 174.700 0.085 0.000 1.283 461 T CA -0.929 61.235 62.100 0.107 0.000 1.005 461 T CB 0.965 69.922 68.868 0.149 0.000 1.420 461 T HN 0.182 nan 8.240 nan 0.000 0.503 462 M N 1.737 121.379 119.600 0.070 0.000 2.260 462 M HA 0.327 4.800 4.480 -0.012 0.000 0.348 462 M C -2.346 173.985 176.300 0.053 0.000 1.342 462 M CA -1.286 54.044 55.300 0.050 0.000 1.040 462 M CB -0.817 31.802 32.600 0.031 0.000 1.810 462 M HN 0.205 nan 8.290 nan 0.000 0.453 463 P HA 0.142 nan 4.420 nan 0.000 0.262 463 P C 0.858 178.182 177.300 0.040 0.000 1.199 463 P CA 1.086 64.217 63.100 0.051 0.000 0.763 463 P CB 0.567 32.293 31.700 0.044 0.000 0.790 464 G N 3.223 112.051 108.800 0.046 0.000 2.352 464 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.204 464 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.204 464 G C 0.431 175.335 174.900 0.005 0.000 1.004 464 G CA -0.453 44.662 45.100 0.026 0.000 0.648 464 G HN 0.591 nan 8.290 nan 0.000 0.491 465 N N 1.505 120.215 118.700 0.016 0.000 2.498 465 N HA 0.456 5.189 4.740 -0.012 0.000 0.277 465 N C -0.049 175.469 175.510 0.013 0.000 1.208 465 N CA 1.008 54.050 53.050 -0.013 0.000 1.029 465 N CB 0.238 38.751 38.487 0.045 0.000 1.403 465 N HN 0.355 nan 8.380 nan 0.000 0.500 466 T N 1.788 116.287 114.554 -0.091 0.000 2.887 466 T HA 0.589 4.932 4.350 -0.012 0.000 0.292 466 T C -1.431 173.137 174.700 -0.221 0.000 1.087 466 T CA -0.465 61.647 62.100 0.021 0.000 1.009 466 T CB 0.595 69.537 68.868 0.123 0.000 1.203 466 T HN 0.135 nan 8.240 nan 0.000 0.518 467 F N 0.781 120.882 119.950 0.253 0.000 2.563 467 F HA 0.814 5.334 4.527 -0.012 0.000 0.316 467 F C 0.358 176.385 175.800 0.379 0.000 1.076 467 F CA -0.682 57.462 58.000 0.240 0.000 0.921 467 F CB 2.273 41.295 39.000 0.036 0.000 1.209 467 F HN 0.776 nan 8.300 nan 0.000 0.462 468 A N 2.089 125.215 122.820 0.510 0.000 2.430 468 A HA 0.858 5.171 4.320 -0.012 0.000 0.300 468 A C -1.786 176.111 177.584 0.522 0.000 1.124 468 A CA -0.531 51.769 52.037 0.439 0.000 0.766 468 A CB 1.221 20.382 19.000 0.268 0.000 1.328 468 A HN 0.713 nan 8.150 nan 0.000 0.424 469 F N -1.101 118.975 119.950 0.210 0.000 2.746 469 F HA 0.481 5.000 4.527 -0.013 0.000 0.378 469 F C 1.931 177.812 175.800 0.134 0.000 1.165 469 F CA 0.423 58.518 58.000 0.158 0.000 1.089 469 F CB 2.209 41.286 39.000 0.128 0.000 1.439 469 F HN 0.697 nan 8.300 nan 0.000 0.516 470 T N -1.484 113.173 114.554 0.171 0.000 2.781 470 T HA 0.258 4.601 4.350 -0.012 0.000 0.252 470 T C 1.139 175.975 174.700 0.227 0.000 1.039 470 T CA 1.474 63.659 62.100 0.141 0.000 1.147 470 T CB -0.205 68.687 68.868 0.040 0.000 0.865 470 T HN 0.961 nan 8.240 nan 0.000 0.423 471 G N -1.005 107.991 108.800 0.325 0.000 3.272 471 G HA2 -0.044 3.908 3.960 -0.012 0.000 0.219 471 G HA3 -0.044 3.908 3.960 -0.012 0.000 0.219 471 G C -0.036 175.227 174.900 0.605 0.000 0.952 471 G CA -0.094 45.271 45.100 0.442 0.000 0.833 471 G HN 0.606 nan 8.290 nan 0.000 0.608 472 Y N 2.503 123.008 120.300 0.341 0.000 2.969 472 Y HA 0.264 4.807 4.550 -0.013 0.000 0.339 472 Y C 0.520 176.435 175.900 0.026 0.000 1.272 472 Y CA 1.180 59.401 58.100 0.201 0.000 1.577 472 Y CB 0.444 38.967 38.460 0.105 0.000 1.234 472 Y HN 0.299 nan 8.280 nan 0.000 0.590 473 Q N 5.296 124.909 119.800 -0.313 0.000 2.310 473 Q HA 0.168 4.501 4.340 -0.012 0.000 0.270 473 Q C -0.774 175.082 176.000 -0.239 0.000 1.025 473 Q CA -0.696 54.851 55.803 -0.427 0.000 0.772 473 Q CB 1.330 29.727 28.738 -0.568 0.000 1.253 473 Q HN 0.687 nan 8.270 nan 0.000 0.450 474 N N 4.270 123.010 118.700 0.067 0.000 2.671 474 N HA 0.053 4.785 4.740 -0.012 0.000 0.274 474 N C -0.608 175.029 175.510 0.211 0.000 1.188 474 N CA 0.042 53.265 53.050 0.288 0.000 1.065 474 N CB 0.325 39.036 38.487 0.374 0.000 1.415 474 N HN 0.565 nan 8.380 nan 0.000 0.511 475 R N 0.497 121.136 120.500 0.232 0.000 3.080 475 R HA 0.555 4.888 4.340 -0.012 0.000 0.248 475 R C 0.040 176.502 176.300 0.269 0.000 1.324 475 R CA -0.975 55.223 56.100 0.162 0.000 1.036 475 R CB 0.076 30.385 30.300 0.016 0.000 1.360 475 R HN 0.076 nan 8.270 nan 0.000 0.479 476 G N -0.530 108.341 108.800 0.117 0.000 2.539 476 G HA2 0.244 4.197 3.960 -0.012 0.000 0.258 476 G HA3 0.244 4.197 3.960 -0.012 0.000 0.258 476 G C 0.334 175.255 174.900 0.034 0.000 1.202 476 G CA -0.439 44.637 45.100 -0.040 0.000 0.851 476 G HN 0.527 nan 8.290 nan 0.000 0.556 477 T N -0.292 113.995 114.554 -0.445 0.000 2.849 477 T HA -0.039 4.304 4.350 -0.012 0.000 0.270 477 T C 0.788 175.417 174.700 -0.119 0.000 1.066 477 T CA 1.506 63.232 62.100 -0.623 0.000 1.130 477 T CB 0.002 68.487 68.868 -0.638 0.000 0.864 477 T HN 0.550 nan 8.240 nan 0.000 0.481 478 E N 0.935 121.108 120.200 -0.045 0.000 2.383 478 E HA 0.312 4.655 4.350 -0.012 0.000 0.275 478 E C -1.807 174.800 176.600 0.012 0.000 0.918 478 E CA -0.555 55.862 56.400 0.027 0.000 0.764 478 E CB 1.616 31.318 29.700 0.003 0.000 1.252 478 E HN 0.184 nan 8.360 nan 0.000 0.449 479 N N 2.756 121.507 118.700 0.085 0.000 2.491 479 N HA 0.268 5.001 4.740 -0.012 0.000 0.274 479 N C -1.075 174.436 175.510 0.002 0.000 1.023 479 N CA -0.678 52.408 53.050 0.062 0.000 0.902 479 N CB 0.969 39.565 38.487 0.180 0.000 1.267 479 N HN 0.416 nan 8.380 nan 0.000 0.503 480 N N 1.909 120.518 118.700 -0.151 0.000 2.319 480 N HA 0.438 5.171 4.740 -0.012 0.000 0.305 480 N C -1.115 174.151 175.510 -0.407 0.000 1.103 480 N CA -0.671 52.160 53.050 -0.364 0.000 0.815 480 N CB 2.514 40.756 38.487 -0.407 0.000 1.288 480 N HN 0.446 nan 8.380 nan 0.000 0.493 481 R N 1.128 121.269 120.500 -0.597 0.000 2.575 481 R HA 0.507 4.840 4.340 -0.012 0.000 0.293 481 R C -1.916 174.030 176.300 -0.589 0.000 0.983 481 R CA -0.638 55.142 56.100 -0.534 0.000 0.887 481 R CB 1.558 31.521 30.300 -0.562 0.000 1.184 481 R HN 0.408 nan 8.270 nan 0.000 0.445 482 V N 5.139 124.760 119.914 -0.488 0.000 2.444 482 V HA 0.395 4.508 4.120 -0.012 0.000 0.294 482 V C -0.229 175.523 176.094 -0.571 0.000 1.022 482 V CA -0.798 61.193 62.300 -0.515 0.000 0.850 482 V CB 1.501 33.027 31.823 -0.495 0.000 0.992 482 V HN 0.583 nan 8.190 nan 0.000 0.426 483 V N 1.647 121.246 119.914 -0.526 0.000 2.459 483 V HA 0.713 4.826 4.120 -0.012 0.000 0.295 483 V C -1.014 174.860 176.094 -0.367 0.000 1.029 483 V CA -0.612 61.452 62.300 -0.394 0.000 0.874 483 V CB 1.621 33.303 31.823 -0.235 0.000 0.985 483 V HN 0.513 nan 8.190 nan 0.000 0.438 484 F N 3.357 123.272 119.950 -0.059 0.000 2.449 484 F HA 0.745 5.266 4.527 -0.011 0.000 0.342 484 F C -0.242 175.537 175.800 -0.037 0.000 1.127 484 F CA -1.190 56.780 58.000 -0.049 0.000 0.975 484 F CB 1.698 40.665 39.000 -0.055 0.000 1.146 484 F HN 0.822 nan 8.300 nan 0.000 0.444 485 D N 0.550 121.057 120.400 0.178 0.000 2.732 485 D HA 0.505 5.138 4.640 -0.012 0.000 0.229 485 D C 0.639 176.974 176.300 0.060 0.000 1.152 485 D CA -0.851 53.201 54.000 0.087 0.000 0.854 485 D CB 1.364 42.193 40.800 0.049 0.000 1.590 485 D HN 0.472 nan 8.370 nan 0.000 0.468 486 A N 1.809 124.653 122.820 0.040 0.000 2.082 486 A HA -0.402 3.911 4.320 -0.012 0.000 0.224 486 A C 1.645 179.242 177.584 0.021 0.000 1.179 486 A CA 2.470 54.522 52.037 0.025 0.000 0.670 486 A CB -0.865 18.150 19.000 0.024 0.000 0.817 486 A HN 0.733 nan 8.150 nan 0.000 0.475 487 K N -1.653 118.763 120.400 0.026 0.000 2.025 487 K HA 0.349 4.662 4.320 -0.012 0.000 0.207 487 K C 1.298 177.913 176.600 0.025 0.000 1.049 487 K CA 0.994 57.294 56.287 0.021 0.000 0.933 487 K CB -0.327 32.184 32.500 0.018 0.000 0.714 487 K HN 0.646 nan 8.250 nan 0.000 0.438 488 G N -0.001 108.828 108.800 0.047 0.000 2.512 488 G HA2 0.261 4.214 3.960 -0.012 0.000 0.181 488 G HA3 0.261 4.214 3.960 -0.012 0.000 0.181 488 G C -1.798 173.200 174.900 0.163 0.000 1.173 488 G CA -0.253 44.886 45.100 0.065 0.000 0.988 488 G HN 0.082 nan 8.290 nan 0.000 0.485 489 V N 0.104 120.126 119.914 0.181 0.000 3.046 489 V HA 0.879 4.992 4.120 -0.012 0.000 0.316 489 V C -1.202 174.938 176.094 0.076 0.000 1.104 489 V CA -0.530 61.926 62.300 0.259 0.000 1.006 489 V CB 1.904 34.002 31.823 0.458 0.000 1.058 489 V HN 0.892 nan 8.190 nan 0.000 0.440 490 E N 3.439 123.624 120.200 -0.026 0.000 2.317 490 E HA 0.259 4.602 4.350 -0.012 0.000 0.270 490 E C -2.219 174.327 176.600 -0.090 0.000 0.899 490 E CA -0.516 55.851 56.400 -0.054 0.000 0.814 490 E CB 1.598 31.238 29.700 -0.100 0.000 1.296 490 E HN 0.586 nan 8.360 nan 0.000 0.404 491 F N 4.317 124.169 119.950 -0.163 0.000 2.411 491 F HA 0.383 4.903 4.527 -0.010 0.000 0.355 491 F C -0.675 175.012 175.800 -0.187 0.000 1.117 491 F CA -0.369 57.521 58.000 -0.184 0.000 1.139 491 F CB 0.794 39.712 39.000 -0.137 0.000 1.120 491 F HN 0.419 nan 8.300 nan 0.000 0.493 492 c N 8.060 126.208 118.600 -0.753 0.000 2.534 492 c HA 0.461 5.024 4.570 -0.012 0.000 0.309 492 c C -1.032 172.657 174.090 -0.668 0.000 1.072 492 c CA -0.509 55.467 56.329 -0.587 0.000 1.441 492 c CB -0.910 41.245 42.510 -0.592 0.000 1.906 492 c HN 0.891 nan 8.230 nan 0.000 0.429 493 D N 2.848 122.989 120.400 -0.433 0.000 2.636 493 D HA 0.738 5.371 4.640 -0.012 0.000 0.275 493 D C -0.779 175.486 176.300 -0.058 0.000 1.130 493 D CA -0.596 53.255 54.000 -0.249 0.000 1.031 493 D CB 2.057 42.748 40.800 -0.181 0.000 1.451 493 D HN 0.555 nan 8.370 nan 0.000 0.505 494 A N 0.910 123.754 122.820 0.039 0.000 3.208 494 A HA 0.320 4.633 4.320 -0.012 0.000 0.252 494 A C -0.055 177.599 177.584 0.116 0.000 1.225 494 A CA -0.674 51.417 52.037 0.090 0.000 0.980 494 A CB -0.577 18.508 19.000 0.142 0.000 1.414 494 A HN 0.595 nan 8.150 nan 0.000 0.721 495 M N 1.456 121.090 119.600 0.057 0.000 2.251 495 M HA 0.455 4.927 4.480 -0.012 0.000 0.346 495 M C -2.678 173.597 176.300 -0.042 0.000 1.499 495 M CA -0.770 54.541 55.300 0.019 0.000 1.128 495 M CB 0.383 32.999 32.600 0.028 0.000 1.809 495 M HN 0.207 nan 8.290 nan 0.000 0.464 496 P HA 0.473 nan 4.420 nan 0.000 0.285 496 P C -2.693 174.492 177.300 -0.192 0.000 1.269 496 P CA -1.496 61.489 63.100 -0.193 0.000 0.844 496 P CB 1.066 32.575 31.700 -0.318 0.000 1.094 497 P HA 0.143 nan 4.420 nan 0.000 0.217 497 P C 0.651 177.810 177.300 -0.234 0.000 1.153 497 P CA 1.052 63.898 63.100 -0.424 0.000 0.843 497 P CB 0.140 31.390 31.700 -0.750 0.000 0.794 498 G N -1.021 107.649 108.800 -0.217 0.000 2.921 498 G HA2 0.344 4.297 3.960 -0.012 0.000 0.291 498 G HA3 0.344 4.297 3.960 -0.012 0.000 0.291 498 G C -0.853 173.960 174.900 -0.144 0.000 1.370 498 G CA -0.148 44.874 45.100 -0.131 0.000 0.847 498 G HN -0.009 nan 8.290 nan 0.000 0.532 499 Q N -0.966 118.759 119.800 -0.126 0.000 2.247 499 Q HA 0.418 4.751 4.340 -0.012 0.000 0.211 499 Q C 0.160 176.084 176.000 -0.127 0.000 0.861 499 Q CA 0.152 55.832 55.803 -0.205 0.000 0.949 499 Q CB 0.510 29.056 28.738 -0.320 0.000 1.115 499 Q HN 0.358 nan 8.270 nan 0.000 0.507 500 S N -0.782 114.885 115.700 -0.055 0.000 2.707 500 S HA 0.576 5.039 4.470 -0.012 0.000 0.312 500 S C 0.152 174.701 174.600 -0.086 0.000 1.116 500 S CA -0.461 57.767 58.200 0.045 0.000 1.078 500 S CB 1.122 64.437 63.200 0.191 0.000 0.997 500 S HN 0.392 nan 8.310 nan 0.000 0.477 501 G N 3.405 112.189 108.800 -0.026 0.000 3.383 501 G HA2 0.199 4.151 3.960 -0.012 0.000 0.251 501 G HA3 0.199 4.151 3.960 -0.012 0.000 0.251 501 G C -0.161 174.927 174.900 0.314 0.000 1.203 501 G CA -0.276 44.778 45.100 -0.076 0.000 0.852 501 G HN 0.595 nan 8.290 nan 0.000 0.531 502 F N 2.327 122.424 119.950 0.246 0.000 2.420 502 F HA 0.533 5.052 4.527 -0.012 0.000 0.352 502 F C -0.143 175.831 175.800 0.291 0.000 1.108 502 F CA -0.657 57.486 58.000 0.238 0.000 1.162 502 F CB 1.419 40.514 39.000 0.158 0.000 1.118 502 F HN -0.156 nan 8.300 nan 0.000 0.510 503 T N 5.608 119.857 114.554 -0.508 0.000 2.809 503 T HA 0.122 4.465 4.350 -0.012 0.000 0.296 503 T C -0.929 173.190 174.700 -0.969 0.000 1.015 503 T CA -0.573 61.170 62.100 -0.596 0.000 0.954 503 T CB 0.633 69.342 68.868 -0.266 0.000 0.950 503 T HN 0.534 nan 8.240 nan 0.000 0.450 504 D N 1.519 121.344 120.400 -0.959 0.000 2.493 504 D HA 0.009 4.642 4.640 -0.012 0.000 0.240 504 D C 1.413 177.559 176.300 -0.257 0.000 1.142 504 D CA 0.086 53.764 54.000 -0.537 0.000 0.872 504 D CB 0.732 41.420 40.800 -0.186 0.000 1.173 504 D HN 0.384 nan 8.370 nan 0.000 0.467 505 R N 2.579 123.009 120.500 -0.117 0.000 2.170 505 R HA -0.215 4.118 4.340 -0.012 0.000 0.242 505 R C 1.320 177.586 176.300 -0.057 0.000 1.145 505 R CA 1.792 57.856 56.100 -0.059 0.000 0.984 505 R CB -0.058 30.244 30.300 0.004 0.000 0.869 505 R HN 0.596 nan 8.270 nan 0.000 0.455 506 N N -1.947 116.719 118.700 -0.056 0.000 2.084 506 N HA -0.081 4.652 4.740 -0.012 0.000 0.190 506 N C 1.244 176.713 175.510 -0.069 0.000 1.030 506 N CA 1.189 54.210 53.050 -0.048 0.000 0.849 506 N CB 0.098 38.564 38.487 -0.035 0.000 1.012 506 N HN 0.392 nan 8.380 nan 0.000 0.423 507 G N -0.677 108.061 108.800 -0.104 0.000 3.509 507 G HA2 -0.142 3.811 3.960 -0.012 0.000 0.220 507 G HA3 -0.142 3.811 3.960 -0.012 0.000 0.220 507 G C -0.274 174.533 174.900 -0.155 0.000 0.951 507 G CA -0.323 44.704 45.100 -0.121 0.000 0.844 507 G HN 0.207 nan 8.290 nan 0.000 0.568 508 V N 2.035 121.866 119.914 -0.139 0.000 2.715 508 V HA 0.657 4.770 4.120 -0.012 0.000 0.299 508 V C 0.670 176.646 176.094 -0.196 0.000 1.054 508 V CA -0.085 62.133 62.300 -0.136 0.000 1.077 508 V CB 0.805 32.581 31.823 -0.077 0.000 0.972 508 V HN 0.390 nan 8.190 nan 0.000 0.484 509 R N 3.759 124.142 120.500 -0.195 0.000 2.573 509 R HA 0.468 4.800 4.340 -0.012 0.000 0.272 509 R C 0.027 176.323 176.300 -0.007 0.000 1.009 509 R CA -0.275 55.697 56.100 -0.214 0.000 1.059 509 R CB 1.240 31.271 30.300 -0.449 0.000 1.112 509 R HN 0.783 nan 8.270 nan 0.000 0.517 510 S N 1.295 117.100 115.700 0.174 0.000 2.562 510 S HA 0.075 4.538 4.470 -0.012 0.000 0.281 510 S C -1.534 173.143 174.600 0.128 0.000 1.333 510 S CA -1.303 57.040 58.200 0.238 0.000 1.052 510 S CB 0.550 63.984 63.200 0.389 0.000 0.884 510 S HN 0.360 nan 8.310 nan 0.000 0.506 511 P HA -0.104 nan 4.420 nan 0.000 0.220 511 P C 0.124 177.273 177.300 -0.251 0.000 1.144 511 P CA 1.275 64.260 63.100 -0.192 0.000 0.800 511 P CB -0.019 31.461 31.700 -0.367 0.000 0.772 512 H N -3.305 115.829 119.070 0.107 0.000 2.524 512 H HA 0.168 4.716 4.556 -0.012 0.000 0.297 512 H C 0.730 176.101 175.328 0.072 0.000 1.115 512 H CA -0.311 55.775 56.048 0.063 0.000 1.027 512 H CB -0.409 29.366 29.762 0.021 0.000 1.591 512 H HN 0.232 nan 8.280 nan 0.000 0.543 513 Y N 2.174 122.517 120.300 0.071 0.000 2.365 513 Y HA -0.063 4.480 4.550 -0.012 0.000 0.293 513 Y C 1.269 177.158 175.900 -0.018 0.000 1.119 513 Y CA 1.151 59.284 58.100 0.056 0.000 1.203 513 Y CB 0.912 39.413 38.460 0.070 0.000 1.026 513 Y HN 0.328 nan 8.280 nan 0.000 0.549 514 E N -0.963 119.327 120.200 0.150 0.000 3.254 514 E HA 0.060 4.403 4.350 -0.012 0.000 0.184 514 E C -0.214 176.377 176.600 -0.015 0.000 0.967 514 E CA 0.229 56.616 56.400 -0.021 0.000 1.311 514 E CB -0.407 29.299 29.700 0.011 0.000 1.071 514 E HN 0.431 nan 8.360 nan 0.000 0.456 515 D N 1.048 121.467 120.400 0.031 0.000 2.323 515 D HA -0.079 4.553 4.640 -0.012 0.000 0.239 515 D C 0.436 176.752 176.300 0.028 0.000 1.129 515 D CA 0.000 54.029 54.000 0.049 0.000 0.865 515 D CB 0.311 41.183 40.800 0.121 0.000 0.913 515 D HN 0.293 nan 8.370 nan 0.000 0.517 516 Q N -0.025 119.764 119.800 -0.018 0.000 2.147 516 Q HA 0.258 4.591 4.340 -0.012 0.000 0.287 516 Q C 0.663 176.647 176.000 -0.027 0.000 0.863 516 Q CA -0.033 55.764 55.803 -0.010 0.000 1.073 516 Q CB 0.977 29.703 28.738 -0.020 0.000 1.298 516 Q HN 0.181 nan 8.270 nan 0.000 0.411 517 L N -0.829 120.366 121.223 -0.047 0.000 2.609 517 L HA 0.258 4.591 4.340 -0.012 0.000 0.230 517 L C 1.656 178.559 176.870 0.055 0.000 1.064 517 L CA 0.413 55.225 54.840 -0.045 0.000 0.873 517 L CB 0.449 42.369 42.059 -0.232 0.000 1.139 517 L HN -0.008 nan 8.230 nan 0.000 0.490 518 K N 0.024 120.437 120.400 0.022 0.000 2.243 518 K HA -0.022 4.291 4.320 -0.012 0.000 0.201 518 K C 1.875 178.499 176.600 0.040 0.000 1.051 518 K CA 1.290 57.584 56.287 0.013 0.000 0.970 518 K CB 0.181 32.683 32.500 0.004 0.000 0.755 518 K HN 0.365 nan 8.250 nan 0.000 0.465 519 L N -1.259 120.007 121.223 0.072 0.000 2.307 519 L HA 0.026 4.359 4.340 -0.012 0.000 0.211 519 L C 2.254 179.194 176.870 0.116 0.000 1.099 519 L CA 0.738 55.632 54.840 0.089 0.000 0.816 519 L CB -0.346 41.763 42.059 0.083 0.000 0.952 519 L HN 0.005 nan 8.230 nan 0.000 0.455 520 Y N 1.236 121.541 120.300 0.009 0.000 2.200 520 Y HA -0.214 4.330 4.550 -0.010 0.000 0.290 520 Y C 2.553 178.393 175.900 -0.100 0.000 1.137 520 Y CA 2.062 60.144 58.100 -0.030 0.000 1.163 520 Y CB -0.076 38.398 38.460 0.024 0.000 0.988 520 Y HN 0.420 nan 8.280 nan 0.000 0.518 521 E N -0.087 120.162 120.200 0.082 0.000 2.110 521 E HA -0.216 4.126 4.350 -0.012 0.000 0.193 521 E C 1.017 177.560 176.600 -0.095 0.000 0.988 521 E CA 1.366 57.750 56.400 -0.026 0.000 0.804 521 E CB -0.153 29.411 29.700 -0.225 0.000 0.745 521 E HN 0.487 nan 8.360 nan 0.000 0.458 522 N N -0.157 118.536 118.700 -0.012 0.000 2.314 522 N HA 0.008 4.741 4.740 -0.012 0.000 0.200 522 N C -0.522 175.143 175.510 0.259 0.000 1.135 522 N CA 0.168 53.292 53.050 0.123 0.000 0.835 522 N CB 0.233 38.774 38.487 0.090 0.000 0.989 522 N HN 0.140 nan 8.380 nan 0.000 0.478 523 F N 0.571 120.505 119.950 -0.027 0.000 3.084 523 F HA -0.271 4.251 4.527 -0.008 0.000 0.286 523 F C 0.427 176.383 175.800 0.260 0.000 0.855 523 F CA 0.580 58.566 58.000 -0.023 0.000 1.091 523 F CB -1.946 36.947 39.000 -0.180 0.000 1.177 523 F HN 0.053 nan 8.300 nan 0.000 0.542 524 E N -0.587 119.803 120.200 0.317 0.000 2.318 524 E HA 0.436 4.779 4.350 -0.012 0.000 0.265 524 E C -0.097 176.651 176.600 0.247 0.000 1.069 524 E CA -0.482 56.088 56.400 0.283 0.000 0.893 524 E CB 1.650 31.441 29.700 0.151 0.000 1.076 524 E HN 0.307 nan 8.360 nan 0.000 0.414 525 c N 2.273 120.918 118.600 0.075 0.000 2.435 525 c HA 0.468 5.031 4.570 -0.012 0.000 0.333 525 c C -0.725 173.324 174.090 -0.067 0.000 1.202 525 c CA -0.696 55.585 56.329 -0.081 0.000 1.830 525 c CB 0.624 42.899 42.510 -0.391 0.000 2.326 525 c HN 0.700 nan 8.230 nan 0.000 0.507 526 K N 4.137 124.499 120.400 -0.064 0.000 2.274 526 K HA 0.380 4.693 4.320 -0.012 0.000 0.262 526 K C -0.622 175.942 176.600 -0.061 0.000 0.961 526 K CA 0.136 56.398 56.287 -0.042 0.000 0.833 526 K CB 1.352 33.847 32.500 -0.007 0.000 1.102 526 K HN 0.851 nan 8.250 nan 0.000 0.436 527 T N 4.802 119.326 114.554 -0.050 0.000 2.814 527 T HA 0.178 4.521 4.350 -0.012 0.000 0.297 527 T C 0.191 174.900 174.700 0.016 0.000 0.956 527 T CA -0.251 61.826 62.100 -0.038 0.000 1.123 527 T CB 0.285 69.127 68.868 -0.043 0.000 0.902 527 T HN 0.581 nan 8.240 nan 0.000 0.528 528 M N 3.846 123.495 119.600 0.081 0.000 2.157 528 M HA 0.245 4.718 4.480 -0.012 0.000 0.354 528 M C -0.665 175.677 176.300 0.070 0.000 1.170 528 M CA -0.567 54.800 55.300 0.111 0.000 1.060 528 M CB 0.689 33.446 32.600 0.261 0.000 1.615 528 M HN 0.385 nan 8.290 nan 0.000 0.460 529 D N 4.031 124.452 120.400 0.035 0.000 2.383 529 D HA 0.044 4.677 4.640 -0.012 0.000 0.252 529 D C 0.455 176.770 176.300 0.024 0.000 1.166 529 D CA 0.092 54.105 54.000 0.023 0.000 0.879 529 D CB 1.661 42.469 40.800 0.013 0.000 1.164 529 D HN 0.525 nan 8.370 nan 0.000 0.462 530 V N 2.523 122.446 119.914 0.014 0.000 2.854 530 V HA -0.016 4.097 4.120 -0.012 0.000 0.236 530 V C 0.735 176.798 176.094 -0.051 0.000 1.157 530 V CA 1.014 63.318 62.300 0.006 0.000 1.187 530 V CB 0.510 32.350 31.823 0.028 0.000 0.949 530 V HN 0.690 nan 8.190 nan 0.000 0.488 531 T N -2.327 112.194 114.554 -0.055 0.000 2.869 531 T HA 0.234 4.577 4.350 -0.012 0.000 0.295 531 T C 0.813 175.467 174.700 -0.077 0.000 0.987 531 T CA 0.429 62.468 62.100 -0.103 0.000 1.109 531 T CB 0.781 69.620 68.868 -0.047 0.000 0.932 531 T HN 0.537 nan 8.240 nan 0.000 0.518 532 H N 2.077 121.101 119.070 -0.077 0.000 2.321 532 H HA -0.168 4.381 4.556 -0.012 0.000 0.295 532 H C 2.552 177.836 175.328 -0.073 0.000 1.102 532 H CA 1.421 57.402 56.048 -0.112 0.000 1.266 532 H CB -0.270 29.435 29.762 -0.094 0.000 1.363 532 H HN 0.851 nan 8.280 nan 0.000 0.492 533 A N 0.975 123.844 122.820 0.082 0.000 1.948 533 A HA -0.257 4.055 4.320 -0.012 0.000 0.220 533 A C 1.825 179.421 177.584 0.019 0.000 1.177 533 A CA 2.212 54.271 52.037 0.038 0.000 0.636 533 A CB -0.303 18.713 19.000 0.026 0.000 0.815 533 A HN 0.402 nan 8.150 nan 0.000 0.449 534 D N -0.378 120.029 120.400 0.012 0.000 2.123 534 D HA -0.056 4.576 4.640 -0.012 0.000 0.200 534 D C 1.782 178.084 176.300 0.003 0.000 0.976 534 D CA 1.086 55.089 54.000 0.005 0.000 0.831 534 D CB -0.355 40.446 40.800 0.001 0.000 0.974 534 D HN 0.459 nan 8.370 nan 0.000 0.469 535 I N 1.149 121.719 120.570 0.000 0.000 2.286 535 I HA -0.213 3.950 4.170 -0.012 0.000 0.248 535 I C 2.424 178.537 176.117 -0.007 0.000 1.115 535 I CA 0.939 62.234 61.300 -0.007 0.000 1.392 535 I CB -0.072 37.907 38.000 -0.037 0.000 1.065 535 I HN -0.120 nan 8.210 nan 0.000 0.418 536 R N 0.103 120.600 120.500 -0.006 0.000 2.081 536 R HA -0.110 4.222 4.340 -0.012 0.000 0.235 536 R C 2.384 178.682 176.300 -0.003 0.000 1.131 536 R CA 1.284 57.377 56.100 -0.010 0.000 0.960 536 R CB -0.669 29.625 30.300 -0.010 0.000 0.856 536 R HN 0.388 nan 8.270 nan 0.000 0.436 537 R N 0.449 120.950 120.500 0.001 0.000 2.100 537 R HA 0.068 4.401 4.340 -0.012 0.000 0.220 537 R C 1.377 177.679 176.300 0.004 0.000 1.091 537 R CA 0.794 56.896 56.100 0.003 0.000 0.986 537 R CB 0.146 30.448 30.300 0.004 0.000 0.888 537 R HN 0.271 nan 8.270 nan 0.000 0.444 538 N N 0.088 118.791 118.700 0.004 0.000 2.299 538 N HA 0.060 4.793 4.740 -0.012 0.000 0.187 538 N C -0.407 175.107 175.510 0.007 0.000 1.099 538 N CA 0.031 53.084 53.050 0.006 0.000 0.867 538 N CB 0.900 39.389 38.487 0.004 0.000 0.974 538 N HN 0.070 nan 8.380 nan 0.000 0.477 539 A N 1.108 123.932 122.820 0.006 0.000 2.409 539 A HA 0.128 4.441 4.320 -0.012 0.000 0.267 539 A C 1.091 178.683 177.584 0.013 0.000 1.127 539 A CA -0.173 51.868 52.037 0.007 0.000 0.795 539 A CB 0.723 19.727 19.000 0.006 0.000 1.061 539 A HN 0.188 nan 8.150 nan 0.000 0.502 540 Q N 1.174 120.986 119.800 0.019 0.000 2.134 540 Q HA 0.059 4.391 4.340 -0.012 0.000 0.195 540 Q C 0.563 176.579 176.000 0.028 0.000 0.958 540 Q CA 0.971 56.791 55.803 0.028 0.000 0.840 540 Q CB 0.214 28.980 28.738 0.045 0.000 0.918 540 Q HN 0.674 nan 8.270 nan 0.000 0.467 541 S N 0.123 115.841 115.700 0.030 0.000 2.478 541 S HA 0.407 4.870 4.470 -0.012 0.000 0.312 541 S C -1.183 173.428 174.600 0.019 0.000 1.094 541 S CA -0.464 57.753 58.200 0.027 0.000 1.081 541 S CB 1.582 64.806 63.200 0.040 0.000 1.007 541 S HN 0.093 nan 8.310 nan 0.000 0.475 542 S N 3.306 119.014 115.700 0.014 0.000 2.519 542 S HA 0.652 5.115 4.470 -0.012 0.000 0.309 542 S C -0.742 173.863 174.600 0.008 0.000 1.100 542 S CA -0.420 57.785 58.200 0.010 0.000 1.059 542 S CB 1.442 64.645 63.200 0.006 0.000 1.008 542 S HN 0.754 nan 8.310 nan 0.000 0.478 543 T N 5.158 119.716 114.554 0.007 0.000 2.824 543 T HA 0.588 4.931 4.350 -0.012 0.000 0.282 543 T C -0.719 173.982 174.700 0.001 0.000 0.993 543 T CA -0.548 61.553 62.100 0.003 0.000 0.967 543 T CB 0.852 69.721 68.868 0.001 0.000 0.960 543 T HN 0.730 nan 8.240 nan 0.000 0.441 544 M N 5.446 125.045 119.600 -0.001 0.000 2.336 544 M HA 0.610 5.083 4.480 -0.012 0.000 0.342 544 M C -1.681 174.615 176.300 -0.005 0.000 1.128 544 M CA -0.798 54.500 55.300 -0.003 0.000 1.016 544 M CB 0.951 33.549 32.600 -0.003 0.000 1.665 544 M HN 0.543 nan 8.290 nan 0.000 0.445 545 L N 5.661 126.880 121.223 -0.006 0.000 2.365 545 L HA 0.576 4.909 4.340 -0.012 0.000 0.273 545 L C -1.339 175.526 176.870 -0.009 0.000 1.000 545 L CA -0.716 54.118 54.840 -0.009 0.000 0.819 545 L CB 1.946 43.998 42.059 -0.012 0.000 1.284 545 L HN 0.658 nan 8.230 nan 0.000 0.418 546 L N 5.208 126.425 121.223 -0.009 0.000 2.305 546 L HA 0.661 4.994 4.340 -0.012 0.000 0.284 546 L C -0.444 176.420 176.870 -0.010 0.000 1.013 546 L CA -0.379 54.456 54.840 -0.008 0.000 0.819 546 L CB 1.393 43.448 42.059 -0.007 0.000 1.227 546 L HN 0.526 nan 8.230 nan 0.000 0.417 547 I N 1.133 121.697 120.570 -0.010 0.000 2.994 547 I HA 0.603 4.766 4.170 -0.012 0.000 0.306 547 I C -1.260 174.851 176.117 -0.010 0.000 1.195 547 I CA -0.855 60.438 61.300 -0.011 0.000 1.001 547 I CB 2.362 40.353 38.000 -0.015 0.000 1.244 547 I HN 0.626 nan 8.210 nan 0.000 0.437 548 Q N 2.596 122.390 119.800 -0.010 0.000 2.290 548 Q HA 0.593 4.926 4.340 -0.012 0.000 0.269 548 Q C -2.839 173.155 176.000 -0.011 0.000 1.016 548 Q CA -1.646 54.151 55.803 -0.009 0.000 0.754 548 Q CB 1.917 30.651 28.738 -0.008 0.000 1.247 548 Q HN 0.511 nan 8.270 nan 0.000 0.451 549 P HA 0.036 nan 4.420 nan 0.000 0.280 549 P C -1.205 176.089 177.300 -0.011 0.000 1.386 549 P CA 0.047 63.139 63.100 -0.013 0.000 0.899 549 P CB 0.574 32.266 31.700 -0.014 0.000 1.098 550 Q N 3.125 122.919 119.800 -0.011 0.000 2.365 550 Q HA 0.590 4.923 4.340 -0.012 0.000 0.269 550 Q C -2.083 173.910 176.000 -0.011 0.000 1.061 550 Q CA -1.852 53.945 55.803 -0.010 0.000 0.816 550 Q CB 0.183 28.916 28.738 -0.008 0.000 1.325 550 Q HN 0.183 nan 8.270 nan 0.000 0.446 551 P HA 0.000 nan 4.420 nan 0.000 0.216 551 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 551 P CB 0.000 31.695 31.700 -0.009 0.000 0.726