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 1uij_1_A DATA FIRST_RESID 4 DATA SEQUENCE REDENNPFYF RSSNSFQTLF ENQNGRIRLL QRFNKRSPQL ENLRDYRIVQ DATA SEQUENCE FQSKPNTILL PHHADADFLL FVLSGRAILT LVNNDDRDSY NLHPGDAQRI DATA SEQUENCE PAGTTYYLVN PHDHQNLKMI WLAIPVNKPG RYDDFFLSST QAQQSYLQGF DATA SEQUENCE SHNILETSFH SEFEEINRVL FGEEEEQRQQ EGVIVELSKE QIRQLSRRAK DATA SEQUENCE SSSRKTISSE DEPFNLRSRN PIYSNNFGKF FEITPEKNPQ LRDLDIFLSS DATA SEQUENCE VDINEGALLL PHFNSKAIVI LVINEGDANI ELVGIKXXXX XXXXXXXXLE DATA SEQUENCE VQRYRAELSE DDVFVIPAAY PFVVNATSNL NFLAFGINAE NNQRNFLAGE DATA SEQUENCE KDNVVRQIER QVQELAFPGS AQDVERLLKK QRESYFVDA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.367 176.300 0.112 0.000 0.893 4 R CA 0.000 56.108 56.100 0.014 0.000 0.921 4 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 5 E N 1.029 121.298 120.200 0.115 0.000 2.586 5 E HA 0.256 4.602 4.350 -0.005 0.000 0.232 5 E C -0.753 175.957 176.600 0.183 0.000 0.854 5 E CA -1.179 55.313 56.400 0.152 0.000 0.938 5 E CB 0.874 30.638 29.700 0.106 0.000 1.518 5 E HN 0.332 nan 8.360 nan 0.000 0.400 6 D N 1.981 122.510 120.400 0.214 0.000 3.041 6 D HA -0.182 4.455 4.640 -0.005 0.000 0.207 6 D C 0.446 176.852 176.300 0.177 0.000 1.077 6 D CA 1.048 55.234 54.000 0.309 0.000 0.782 6 D CB 0.304 41.265 40.800 0.269 0.000 1.169 6 D HN 0.479 nan 8.370 nan 0.000 0.517 7 E N 1.290 121.563 120.200 0.121 0.000 5.150 7 E HA -0.352 3.995 4.350 -0.005 0.000 0.167 7 E C 0.889 177.473 176.600 -0.025 0.000 1.196 7 E CA 1.927 58.320 56.400 -0.012 0.000 2.189 7 E CB -1.336 28.363 29.700 -0.002 0.000 1.820 7 E HN 0.799 nan 8.360 nan 0.000 0.420 8 N N 1.155 119.871 118.700 0.028 0.000 2.398 8 N HA -0.004 4.733 4.740 -0.005 0.000 0.188 8 N C 0.067 175.606 175.510 0.048 0.000 1.122 8 N CA 0.114 53.175 53.050 0.019 0.000 0.866 8 N CB 0.083 38.590 38.487 0.034 0.000 0.970 8 N HN 0.238 nan 8.380 nan 0.000 0.462 9 N N 1.018 119.763 118.700 0.075 0.000 2.485 9 N HA 0.170 4.907 4.740 -0.005 0.000 0.243 9 N C -1.810 173.618 175.510 -0.136 0.000 0.987 9 N CA -2.039 51.088 53.050 0.129 0.000 0.940 9 N CB 1.227 39.892 38.487 0.297 0.000 1.122 9 N HN 0.063 nan 8.380 nan 0.000 0.509 10 P HA -0.123 nan 4.420 nan 0.000 0.223 10 P C 0.266 177.078 177.300 -0.813 0.000 1.144 10 P CA 1.045 63.747 63.100 -0.663 0.000 0.783 10 P CB 0.028 31.257 31.700 -0.785 0.000 0.771 11 F N -2.137 117.612 119.950 -0.336 0.000 2.754 11 F HA 0.177 4.701 4.527 -0.006 0.000 0.297 11 F C 1.472 176.965 175.800 -0.511 0.000 1.122 11 F CA -0.675 57.018 58.000 -0.511 0.000 1.400 11 F CB -0.892 37.560 39.000 -0.913 0.000 1.117 11 F HN -0.131 nan 8.300 nan 0.000 0.587 12 Y N 0.098 120.211 120.300 -0.312 0.000 2.308 12 Y HA 0.399 4.945 4.550 -0.006 0.000 0.329 12 Y C -0.991 174.824 175.900 -0.142 0.000 1.111 12 Y CA -0.899 57.194 58.100 -0.011 0.000 1.179 12 Y CB 0.481 39.042 38.460 0.168 0.000 1.201 12 Y HN -0.122 nan 8.280 nan 0.000 0.483 13 F N 6.691 126.553 119.950 -0.147 0.000 2.531 13 F HA 0.330 4.855 4.527 -0.004 0.000 0.333 13 F C 0.127 175.704 175.800 -0.372 0.000 1.292 13 F CA -0.838 56.986 58.000 -0.294 0.000 1.184 13 F CB 0.537 39.482 39.000 -0.091 0.000 1.426 13 F HN 0.479 nan 8.300 nan 0.000 0.559 14 R N 0.897 120.920 120.500 -0.795 0.000 2.504 14 R HA -0.033 4.304 4.340 -0.005 0.000 0.291 14 R C 1.270 177.599 176.300 0.049 0.000 0.974 14 R CA 0.838 56.732 56.100 -0.344 0.000 1.077 14 R CB 0.827 30.920 30.300 -0.345 0.000 0.926 14 R HN 0.648 nan 8.270 nan 0.000 0.407 15 S N 2.023 117.860 115.700 0.228 0.000 2.399 15 S HA -0.186 4.281 4.470 -0.005 0.000 0.231 15 S C 1.741 176.495 174.600 0.257 0.000 1.022 15 S CA 1.093 59.509 58.200 0.361 0.000 0.983 15 S CB -0.253 63.098 63.200 0.252 0.000 0.803 15 S HN 0.794 nan 8.310 nan 0.000 0.480 16 S N 2.766 118.548 115.700 0.137 0.000 2.547 16 S HA -0.030 4.436 4.470 -0.005 0.000 0.235 16 S C 1.073 175.720 174.600 0.078 0.000 0.980 16 S CA 0.675 58.928 58.200 0.088 0.000 0.941 16 S CB -0.624 62.613 63.200 0.061 0.000 0.763 16 S HN 0.835 nan 8.310 nan 0.000 0.532 17 N N -0.648 118.097 118.700 0.075 0.000 2.390 17 N HA 0.180 4.916 4.740 -0.005 0.000 0.259 17 N C -0.446 175.068 175.510 0.007 0.000 1.395 17 N CA -0.230 52.837 53.050 0.028 0.000 0.852 17 N CB 0.224 38.700 38.487 -0.018 0.000 1.371 17 N HN 0.204 nan 8.380 nan 0.000 0.491 18 S N -0.365 115.378 115.700 0.071 0.000 2.733 18 S HA 0.389 4.855 4.470 -0.005 0.000 0.247 18 S C -0.812 173.664 174.600 -0.206 0.000 1.043 18 S CA -0.343 57.826 58.200 -0.052 0.000 1.066 18 S CB 0.262 63.439 63.200 -0.039 0.000 1.045 18 S HN 0.236 nan 8.310 nan 0.000 0.586 19 F N 2.320 122.268 119.950 -0.004 0.000 2.507 19 F HA 0.480 5.006 4.527 -0.002 0.000 0.325 19 F C 0.050 175.836 175.800 -0.025 0.000 1.116 19 F CA -0.844 57.147 58.000 -0.015 0.000 0.930 19 F CB 1.374 40.367 39.000 -0.011 0.000 1.146 19 F HN -0.061 nan 8.300 nan 0.000 0.447 20 Q N 2.309 122.195 119.800 0.143 0.000 2.257 20 Q HA 0.363 4.700 4.340 -0.005 0.000 0.255 20 Q C -0.534 175.523 176.000 0.094 0.000 0.920 20 Q CA -0.639 55.206 55.803 0.071 0.000 0.927 20 Q CB 1.754 30.502 28.738 0.017 0.000 1.229 20 Q HN 0.765 nan 8.270 nan 0.000 0.433 21 T N 2.058 116.641 114.554 0.048 0.000 2.771 21 T HA 0.213 4.559 4.350 -0.005 0.000 0.291 21 T C 0.853 175.569 174.700 0.027 0.000 0.954 21 T CA -0.756 61.363 62.100 0.031 0.000 1.045 21 T CB 0.643 69.497 68.868 -0.022 0.000 0.917 21 T HN 0.587 nan 8.240 nan 0.000 0.484 22 L N 2.991 124.255 121.223 0.068 0.000 2.240 22 L HA 0.470 4.807 4.340 -0.005 0.000 0.211 22 L C 0.301 177.263 176.870 0.153 0.000 1.106 22 L CA 1.066 55.961 54.840 0.092 0.000 0.793 22 L CB -1.040 41.095 42.059 0.127 0.000 0.927 22 L HN 0.858 nan 8.230 nan 0.000 0.446 23 F N -1.220 118.705 119.950 -0.041 0.000 2.669 23 F HA 0.453 4.976 4.527 -0.008 0.000 0.315 23 F C -0.743 175.010 175.800 -0.078 0.000 1.109 23 F CA -1.079 56.877 58.000 -0.072 0.000 1.028 23 F CB 1.077 40.019 39.000 -0.095 0.000 1.287 23 F HN -0.068 nan 8.300 nan 0.000 0.452 24 E N 4.131 123.886 120.200 -0.741 0.000 2.383 24 E HA 0.622 4.969 4.350 -0.005 0.000 0.275 24 E C -1.934 174.297 176.600 -0.615 0.000 0.918 24 E CA -0.650 55.491 56.400 -0.432 0.000 0.764 24 E CB 2.094 31.631 29.700 -0.271 0.000 1.252 24 E HN 0.693 nan 8.360 nan 0.000 0.449 25 N N -0.268 118.287 118.700 -0.242 0.000 3.277 25 N HA 0.026 4.763 4.740 -0.005 0.000 0.278 25 N C -0.634 174.835 175.510 -0.069 0.000 1.544 25 N CA -0.310 52.659 53.050 -0.135 0.000 0.869 25 N CB 1.223 39.775 38.487 0.109 0.000 1.584 25 N HN 0.505 nan 8.380 nan 0.000 0.564 26 Q N -0.129 119.649 119.800 -0.037 0.000 2.424 26 Q HA 0.156 4.493 4.340 -0.005 0.000 0.204 26 Q C -0.321 175.672 176.000 -0.013 0.000 0.933 26 Q CA 1.242 57.026 55.803 -0.031 0.000 0.929 26 Q CB -0.283 28.440 28.738 -0.025 0.000 1.037 26 Q HN 0.593 nan 8.270 nan 0.000 0.511 27 N N 0.175 118.883 118.700 0.013 0.000 2.373 27 N HA 0.216 4.953 4.740 -0.005 0.000 0.181 27 N C 0.449 175.961 175.510 0.004 0.000 1.082 27 N CA 0.339 53.404 53.050 0.024 0.000 0.885 27 N CB 0.709 39.229 38.487 0.056 0.000 0.977 27 N HN 0.374 nan 8.380 nan 0.000 0.462 28 G N 0.220 109.014 108.800 -0.011 0.000 2.321 28 G HA2 0.307 4.263 3.960 -0.005 0.000 0.296 28 G HA3 0.307 4.263 3.960 -0.005 0.000 0.296 28 G C -2.007 172.841 174.900 -0.087 0.000 1.287 28 G CA -0.788 44.254 45.100 -0.096 0.000 0.846 28 G HN 0.013 nan 8.290 nan 0.000 0.508 29 R N -0.376 120.006 120.500 -0.196 0.000 2.579 29 R HA 0.477 4.814 4.340 -0.005 0.000 0.260 29 R C -1.963 174.233 176.300 -0.174 0.000 1.103 29 R CA -0.662 55.363 56.100 -0.124 0.000 0.942 29 R CB 1.299 31.514 30.300 -0.142 0.000 1.251 29 R HN 0.554 nan 8.270 nan 0.000 0.450 30 I N 4.762 125.321 120.570 -0.019 0.000 2.389 30 I HA 0.488 4.654 4.170 -0.005 0.000 0.288 30 I C 0.162 176.288 176.117 0.015 0.000 0.999 30 I CA -0.817 60.480 61.300 -0.006 0.000 1.129 30 I CB 1.808 39.880 38.000 0.120 0.000 1.288 30 I HN 0.368 nan 8.210 nan 0.000 0.444 31 R N 5.900 126.395 120.500 -0.009 0.000 2.787 31 R HA 0.726 5.063 4.340 -0.005 0.000 0.271 31 R C -1.162 175.288 176.300 0.249 0.000 0.993 31 R CA -1.047 55.112 56.100 0.098 0.000 0.993 31 R CB 2.763 33.041 30.300 -0.036 0.000 1.155 31 R HN 0.494 nan 8.270 nan 0.000 0.486 32 L N 3.226 124.643 121.223 0.323 0.000 2.404 32 L HA 0.309 4.645 4.340 -0.005 0.000 0.272 32 L C -0.947 175.920 176.870 -0.006 0.000 0.980 32 L CA -1.111 53.850 54.840 0.201 0.000 0.836 32 L CB 1.713 43.841 42.059 0.114 0.000 1.238 32 L HN 0.447 nan 8.230 nan 0.000 0.408 33 L N 4.594 125.639 121.223 -0.298 0.000 2.485 33 L HA 0.080 4.417 4.340 -0.005 0.000 0.275 33 L C 0.397 176.954 176.870 -0.522 0.000 1.207 33 L CA 0.473 54.798 54.840 -0.858 0.000 0.855 33 L CB 0.910 42.444 42.059 -0.875 0.000 1.114 33 L HN 0.696 nan 8.230 nan 0.000 0.485 34 Q N 4.284 123.818 119.800 -0.443 0.000 2.492 34 Q HA 0.186 4.522 4.340 -0.005 0.000 0.238 34 Q C -0.547 175.236 176.000 -0.361 0.000 1.045 34 Q CA -0.396 55.249 55.803 -0.262 0.000 0.934 34 Q CB 0.255 28.916 28.738 -0.129 0.000 1.276 34 Q HN 0.552 nan 8.270 nan 0.000 0.521 35 R N 0.896 121.260 120.500 -0.226 0.000 2.502 35 R HA -0.017 4.320 4.340 -0.005 0.000 0.292 35 R C 0.247 176.478 176.300 -0.115 0.000 0.998 35 R CA -0.046 55.933 56.100 -0.201 0.000 1.056 35 R CB 0.094 30.357 30.300 -0.062 0.000 0.939 35 R HN 0.634 nan 8.270 nan 0.000 0.411 36 F N 1.692 121.650 119.950 0.014 0.000 2.250 36 F HA -0.215 4.308 4.527 -0.007 0.000 0.301 36 F C 1.920 177.771 175.800 0.086 0.000 1.077 36 F CA 1.852 59.897 58.000 0.076 0.000 1.348 36 F CB -0.388 38.599 39.000 -0.022 0.000 1.040 36 F HN 0.689 nan 8.300 nan 0.000 0.509 37 N N -0.085 118.738 118.700 0.205 0.000 2.415 37 N HA -0.087 4.649 4.740 -0.005 0.000 0.174 37 N C 1.956 177.496 175.510 0.049 0.000 1.048 37 N CA 0.178 53.294 53.050 0.109 0.000 0.895 37 N CB -0.319 38.219 38.487 0.085 0.000 1.036 37 N HN 0.059 nan 8.380 nan 0.000 0.449 38 K N 2.117 122.537 120.400 0.033 0.000 2.097 38 K HA -0.102 4.215 4.320 -0.005 0.000 0.206 38 K C 1.913 178.502 176.600 -0.018 0.000 1.049 38 K CA 0.778 57.064 56.287 -0.001 0.000 0.933 38 K CB -0.290 32.200 32.500 -0.015 0.000 0.717 38 K HN 0.126 nan 8.250 nan 0.000 0.442 39 R N 1.161 121.659 120.500 -0.003 0.000 2.151 39 R HA -0.041 4.296 4.340 -0.005 0.000 0.220 39 R C 0.289 176.534 176.300 -0.090 0.000 1.120 39 R CA 1.638 57.700 56.100 -0.063 0.000 0.882 39 R CB -0.944 29.343 30.300 -0.023 0.000 0.806 39 R HN 0.243 nan 8.270 nan 0.000 0.440 40 S N 0.435 116.091 115.700 -0.074 0.000 2.566 40 S HA 0.380 4.847 4.470 -0.005 0.000 0.324 40 S C -2.199 172.371 174.600 -0.050 0.000 1.081 40 S CA -1.656 56.474 58.200 -0.116 0.000 1.105 40 S CB 1.721 64.767 63.200 -0.257 0.000 0.981 40 S HN 0.075 nan 8.310 nan 0.000 0.464 41 P HA -0.123 nan 4.420 nan 0.000 0.227 41 P C 0.998 178.300 177.300 0.003 0.000 1.145 41 P CA 0.815 63.912 63.100 -0.005 0.000 0.769 41 P CB 0.115 31.810 31.700 -0.007 0.000 0.769 42 Q N -0.568 119.222 119.800 -0.018 0.000 2.378 42 Q HA -0.009 4.328 4.340 -0.005 0.000 0.205 42 Q C 0.719 176.740 176.000 0.036 0.000 0.954 42 Q CA 0.584 56.394 55.803 0.013 0.000 0.901 42 Q CB -0.217 28.514 28.738 -0.011 0.000 0.981 42 Q HN 0.282 nan 8.270 nan 0.000 0.483 43 L N 0.841 122.084 121.223 0.034 0.000 3.073 43 L HA 0.199 4.536 4.340 -0.005 0.000 0.242 43 L C 1.146 178.044 176.870 0.047 0.000 1.317 43 L CA -0.200 54.664 54.840 0.039 0.000 1.081 43 L CB 0.187 42.296 42.059 0.082 0.000 1.456 43 L HN 0.210 nan 8.230 nan 0.000 0.525 44 E N 0.920 121.141 120.200 0.036 0.000 2.118 44 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 44 E C 1.279 177.905 176.600 0.043 0.000 0.992 44 E CA 1.347 57.771 56.400 0.040 0.000 0.804 44 E CB 0.269 29.986 29.700 0.029 0.000 0.741 44 E HN 0.464 nan 8.360 nan 0.000 0.458 45 N N 0.117 118.834 118.700 0.027 0.000 2.515 45 N HA -0.014 4.723 4.740 -0.005 0.000 0.191 45 N C 0.497 176.056 175.510 0.082 0.000 1.182 45 N CA 0.510 53.584 53.050 0.039 0.000 0.879 45 N CB 0.306 38.803 38.487 0.017 0.000 0.984 45 N HN 0.315 nan 8.380 nan 0.000 0.453 46 L N 0.431 121.702 121.223 0.079 0.000 2.857 46 L HA 0.207 4.544 4.340 -0.005 0.000 0.249 46 L C 1.917 178.955 176.870 0.280 0.000 1.172 46 L CA -0.100 54.830 54.840 0.150 0.000 0.980 46 L CB 0.266 42.199 42.059 -0.209 0.000 1.299 46 L HN 0.102 nan 8.230 nan 0.000 0.535 47 R N -0.761 119.838 120.500 0.165 0.000 2.159 47 R HA -0.141 4.196 4.340 -0.005 0.000 0.237 47 R C 0.441 176.774 176.300 0.056 0.000 1.131 47 R CA 1.409 57.581 56.100 0.119 0.000 0.982 47 R CB -0.329 30.006 30.300 0.058 0.000 0.868 47 R HN 0.247 nan 8.270 nan 0.000 0.453 48 D N -0.320 120.047 120.400 -0.056 0.000 2.340 48 D HA 0.052 4.689 4.640 -0.005 0.000 0.220 48 D C -0.394 175.642 176.300 -0.440 0.000 1.039 48 D CA 0.555 54.384 54.000 -0.285 0.000 0.866 48 D CB 0.120 40.651 40.800 -0.449 0.000 0.913 48 D HN 0.206 nan 8.370 nan 0.000 0.523 49 Y N -0.038 120.318 120.300 0.093 0.000 2.549 49 Y HA 0.530 5.076 4.550 -0.007 0.000 0.339 49 Y C 0.747 176.768 175.900 0.201 0.000 1.053 49 Y CA -0.916 57.253 58.100 0.114 0.000 1.105 49 Y CB 1.551 40.048 38.460 0.062 0.000 1.258 49 Y HN -0.440 nan 8.280 nan 0.000 0.478 50 R N 1.852 122.533 120.500 0.301 0.000 2.626 50 R HA 0.460 4.797 4.340 -0.005 0.000 0.274 50 R C -1.716 174.659 176.300 0.125 0.000 1.031 50 R CA -0.797 55.385 56.100 0.137 0.000 0.898 50 R CB 2.520 32.924 30.300 0.174 0.000 1.222 50 R HN 0.567 nan 8.270 nan 0.000 0.455 51 I N 2.663 123.236 120.570 0.005 0.000 2.359 51 I HA 0.370 4.536 4.170 -0.005 0.000 0.294 51 I C -0.027 176.175 176.117 0.141 0.000 0.987 51 I CA -0.746 60.589 61.300 0.058 0.000 1.225 51 I CB 1.817 39.845 38.000 0.047 0.000 1.366 51 I HN 0.183 nan 8.210 nan 0.000 0.466 52 V N 6.719 126.747 119.914 0.190 0.000 2.487 52 V HA 0.369 4.486 4.120 -0.005 0.000 0.298 52 V C -0.102 175.995 176.094 0.006 0.000 1.028 52 V CA -0.771 61.609 62.300 0.133 0.000 0.860 52 V CB 2.024 33.905 31.823 0.096 0.000 0.991 52 V HN 0.664 nan 8.190 nan 0.000 0.427 53 Q N 2.977 122.781 119.800 0.006 0.000 2.256 53 Q HA 0.613 4.950 4.340 -0.005 0.000 0.257 53 Q C -1.644 174.240 176.000 -0.194 0.000 0.936 53 Q CA -0.487 55.264 55.803 -0.087 0.000 0.903 53 Q CB 2.436 31.077 28.738 -0.161 0.000 1.263 53 Q HN 0.680 nan 8.270 nan 0.000 0.440 54 F N 2.924 122.664 119.950 -0.350 0.000 2.569 54 F HA 0.365 4.851 4.527 -0.068 0.000 0.312 54 F C -1.511 174.223 175.800 -0.110 0.000 1.109 54 F CA -0.384 57.421 58.000 -0.325 0.000 0.919 54 F CB 1.562 40.229 39.000 -0.554 0.000 1.211 54 F HN 0.445 nan 8.300 nan 0.000 0.446 55 Q N 3.687 122.907 119.800 -0.967 0.000 2.327 55 Q HA 0.614 4.950 4.340 -0.005 0.000 0.265 55 Q C -1.938 173.647 176.000 -0.693 0.000 0.993 55 Q CA -0.968 54.484 55.803 -0.584 0.000 0.885 55 Q CB 1.984 30.565 28.738 -0.262 0.000 1.379 55 Q HN 0.693 nan 8.270 nan 0.000 0.408 56 S N 1.256 116.727 115.700 -0.382 0.000 2.569 56 S HA 0.665 5.132 4.470 -0.005 0.000 0.280 56 S C -0.476 174.101 174.600 -0.039 0.000 1.111 56 S CA -1.084 57.002 58.200 -0.190 0.000 0.887 56 S CB 2.082 65.255 63.200 -0.044 0.000 1.095 56 S HN 0.476 nan 8.310 nan 0.000 0.476 57 K N 0.448 120.840 120.400 -0.014 0.000 2.118 57 K HA 0.447 4.763 4.320 -0.005 0.000 0.240 57 K C -2.643 173.981 176.600 0.040 0.000 1.035 57 K CA -1.987 54.308 56.287 0.012 0.000 0.899 57 K CB -0.478 32.026 32.500 0.006 0.000 1.085 57 K HN 0.377 nan 8.250 nan 0.000 0.498 58 P HA -0.019 nan 4.420 nan 0.000 0.269 58 P C -0.765 176.553 177.300 0.031 0.000 1.217 58 P CA 0.357 63.482 63.100 0.042 0.000 0.783 58 P CB 0.066 31.770 31.700 0.007 0.000 0.898 59 N N -1.608 117.112 118.700 0.034 0.000 2.686 59 N HA -0.151 4.586 4.740 -0.005 0.000 0.261 59 N C -0.435 175.100 175.510 0.042 0.000 1.001 59 N CA 0.594 53.661 53.050 0.028 0.000 0.764 59 N CB -1.247 37.240 38.487 0.001 0.000 0.898 59 N HN 0.546 nan 8.380 nan 0.000 0.544 60 T N -2.059 112.536 114.554 0.068 0.000 2.907 60 T HA 0.803 5.150 4.350 -0.005 0.000 0.290 60 T C -0.216 174.556 174.700 0.120 0.000 1.066 60 T CA -0.920 61.231 62.100 0.085 0.000 1.012 60 T CB 2.939 71.863 68.868 0.093 0.000 1.184 60 T HN 0.230 nan 8.240 nan 0.000 0.522 61 I N 0.795 121.443 120.570 0.130 0.000 2.644 61 I HA 0.469 4.636 4.170 -0.005 0.000 0.291 61 I C -1.573 174.655 176.117 0.185 0.000 1.180 61 I CA -1.414 59.983 61.300 0.162 0.000 1.040 61 I CB 1.890 39.954 38.000 0.107 0.000 1.255 61 I HN 0.736 nan 8.210 nan 0.000 0.422 62 L N 7.926 129.306 121.223 0.263 0.000 2.281 62 L HA 0.423 4.760 4.340 -0.005 0.000 0.285 62 L C -0.455 176.565 176.870 0.250 0.000 1.074 62 L CA -0.574 54.431 54.840 0.276 0.000 0.817 62 L CB 0.924 43.208 42.059 0.375 0.000 1.168 62 L HN 0.630 nan 8.230 nan 0.000 0.434 63 L N 6.443 127.801 121.223 0.225 0.000 2.482 63 L HA 0.131 4.468 4.340 -0.005 0.000 0.273 63 L C -1.894 175.145 176.870 0.281 0.000 1.228 63 L CA -1.624 53.351 54.840 0.225 0.000 0.827 63 L CB -0.038 42.140 42.059 0.198 0.000 1.099 63 L HN 0.478 nan 8.230 nan 0.000 0.494 64 P HA -0.029 nan 4.420 nan 0.000 0.258 64 P C -1.041 176.307 177.300 0.081 0.000 1.172 64 P CA 0.800 64.010 63.100 0.184 0.000 0.762 64 P CB 0.173 31.976 31.700 0.173 0.000 0.764 65 H N 1.016 119.898 119.070 -0.313 0.000 2.950 65 H HA 0.441 4.990 4.556 -0.012 0.000 0.307 65 H C -1.470 173.760 175.328 -0.164 0.000 1.403 65 H CA -0.756 55.046 56.048 -0.410 0.000 1.145 65 H CB 1.255 30.170 29.762 -1.411 0.000 1.844 65 H HN 0.571 nan 8.280 nan 0.000 0.515 66 H N 0.626 119.620 119.070 -0.126 0.000 2.961 66 H HA 0.835 5.386 4.556 -0.007 0.000 0.371 66 H C -1.674 173.787 175.328 0.223 0.000 1.190 66 H CA -0.558 55.472 56.048 -0.030 0.000 1.138 66 H CB 1.997 31.759 29.762 -0.000 0.000 1.816 66 H HN 0.888 nan 8.280 nan 0.000 0.551 67 A N 1.246 124.243 122.820 0.294 0.000 2.380 67 A HA 0.220 4.537 4.320 -0.005 0.000 0.315 67 A C 0.265 177.962 177.584 0.187 0.000 1.101 67 A CA -0.433 51.817 52.037 0.354 0.000 0.771 67 A CB 1.304 20.651 19.000 0.579 0.000 1.287 67 A HN 0.901 nan 8.150 nan 0.000 0.436 68 D N 0.016 120.587 120.400 0.285 0.000 2.400 68 D HA 0.321 4.958 4.640 -0.005 0.000 0.242 68 D C 0.431 176.737 176.300 0.011 0.000 1.077 68 D CA 1.509 55.626 54.000 0.195 0.000 0.943 68 D CB -0.036 40.976 40.800 0.354 0.000 0.882 68 D HN 0.806 nan 8.370 nan 0.000 0.529 69 A N -0.454 122.228 122.820 -0.229 0.000 2.609 69 A HA 0.440 4.757 4.320 -0.005 0.000 0.291 69 A C -1.443 175.687 177.584 -0.757 0.000 1.096 69 A CA -0.883 50.848 52.037 -0.510 0.000 0.684 69 A CB 1.392 19.951 19.000 -0.735 0.000 1.282 69 A HN 0.059 nan 8.150 nan 0.000 0.412 70 D N 0.306 120.354 120.400 -0.587 0.000 2.225 70 D HA 0.613 5.250 4.640 -0.005 0.000 0.248 70 D C -1.055 174.936 176.300 -0.515 0.000 1.096 70 D CA 0.340 54.068 54.000 -0.454 0.000 0.863 70 D CB 0.246 40.911 40.800 -0.226 0.000 1.156 70 D HN 0.250 nan 8.370 nan 0.000 0.450 71 F N 2.257 122.121 119.950 -0.144 0.000 2.523 71 F HA 0.471 5.002 4.527 0.006 0.000 0.329 71 F C -0.021 175.717 175.800 -0.103 0.000 1.061 71 F CA -1.316 56.604 58.000 -0.134 0.000 0.967 71 F CB 1.555 40.396 39.000 -0.265 0.000 1.218 71 F HN 0.112 nan 8.300 nan 0.000 0.480 72 L N 4.229 125.586 121.223 0.223 0.000 2.442 72 L HA 0.482 4.818 4.340 -0.005 0.000 0.261 72 L C -1.211 175.798 176.870 0.232 0.000 1.000 72 L CA -0.317 54.640 54.840 0.194 0.000 0.882 72 L CB 0.620 42.845 42.059 0.276 0.000 1.207 72 L HN 0.444 nan 8.230 nan 0.000 0.443 73 L N 3.468 124.716 121.223 0.043 0.000 2.418 73 L HA 0.492 4.829 4.340 -0.005 0.000 0.265 73 L C -0.791 176.209 176.870 0.216 0.000 1.143 73 L CA -0.426 54.446 54.840 0.052 0.000 0.809 73 L CB 1.079 42.948 42.059 -0.318 0.000 1.124 73 L HN 0.574 nan 8.230 nan 0.000 0.456 74 F N 1.006 121.058 119.950 0.170 0.000 2.588 74 F HA 0.463 4.993 4.527 0.005 0.000 0.318 74 F C -0.810 175.064 175.800 0.122 0.000 1.155 74 F CA -0.643 57.410 58.000 0.088 0.000 0.967 74 F CB 1.638 40.701 39.000 0.105 0.000 1.236 74 F HN 0.006 nan 8.300 nan 0.000 0.455 75 V N 7.854 127.454 119.914 -0.525 0.000 2.406 75 V HA 0.198 4.315 4.120 -0.005 0.000 0.272 75 V C 0.776 176.722 176.094 -0.247 0.000 1.043 75 V CA -0.100 62.058 62.300 -0.237 0.000 0.915 75 V CB 1.205 32.897 31.823 -0.220 0.000 0.988 75 V HN 0.898 nan 8.190 nan 0.000 0.466 76 L N 3.143 124.420 121.223 0.090 0.000 2.168 76 L HA 0.224 4.561 4.340 -0.005 0.000 0.203 76 L C 1.021 177.949 176.870 0.096 0.000 1.078 76 L CA 0.949 55.899 54.840 0.183 0.000 0.780 76 L CB 0.272 42.476 42.059 0.242 0.000 0.939 76 L HN 0.697 nan 8.230 nan 0.000 0.451 77 S N -1.578 114.173 115.700 0.086 0.000 2.547 77 S HA 0.605 5.072 4.470 -0.005 0.000 0.270 77 S C -0.474 174.183 174.600 0.095 0.000 1.150 77 S CA 0.027 58.276 58.200 0.083 0.000 0.850 77 S CB 1.503 64.757 63.200 0.091 0.000 1.118 77 S HN 0.537 nan 8.310 nan 0.000 0.461 78 G N 2.969 111.845 108.800 0.127 0.000 2.698 78 G HA2 -0.047 3.909 3.960 -0.005 0.000 0.225 78 G HA3 -0.047 3.909 3.960 -0.005 0.000 0.225 78 G C -1.042 173.858 174.900 0.000 0.000 1.345 78 G CA -0.471 44.732 45.100 0.172 0.000 0.871 78 G HN 0.834 nan 8.290 nan 0.000 0.540 79 R N -0.453 119.872 120.500 -0.292 0.000 2.740 79 R HA 0.749 5.086 4.340 -0.005 0.000 0.282 79 R C 0.047 176.172 176.300 -0.291 0.000 0.969 79 R CA -0.036 55.816 56.100 -0.414 0.000 0.918 79 R CB 1.835 31.688 30.300 -0.744 0.000 1.175 79 R HN 1.465 nan 8.270 nan 0.000 0.464 80 A N 3.163 125.853 122.820 -0.217 0.000 2.469 80 A HA 0.705 5.022 4.320 -0.005 0.000 0.299 80 A C -1.046 176.472 177.584 -0.110 0.000 1.098 80 A CA -0.686 51.287 52.037 -0.106 0.000 0.737 80 A CB 1.363 20.337 19.000 -0.043 0.000 1.312 80 A HN 0.652 nan 8.150 nan 0.000 0.414 81 I N 1.796 122.340 120.570 -0.042 0.000 2.493 81 I HA 0.239 4.406 4.170 -0.005 0.000 0.279 81 I C -1.215 174.905 176.117 0.006 0.000 1.045 81 I CA -0.473 60.813 61.300 -0.023 0.000 1.106 81 I CB 1.564 39.561 38.000 -0.005 0.000 1.216 81 I HN 0.551 nan 8.210 nan 0.000 0.459 82 L N 6.908 128.129 121.223 -0.004 0.000 2.264 82 L HA 0.538 4.874 4.340 -0.005 0.000 0.289 82 L C -0.324 176.515 176.870 -0.052 0.000 1.044 82 L CA 0.559 55.389 54.840 -0.017 0.000 0.807 82 L CB 1.399 43.437 42.059 -0.036 0.000 1.192 82 L HN 0.414 nan 8.230 nan 0.000 0.425 83 T N 6.646 121.079 114.554 -0.202 0.000 2.786 83 T HA 0.511 4.858 4.350 -0.005 0.000 0.283 83 T C -0.352 174.143 174.700 -0.342 0.000 0.992 83 T CA -0.314 61.569 62.100 -0.362 0.000 0.954 83 T CB 0.725 69.199 68.868 -0.656 0.000 0.934 83 T HN 0.422 nan 8.240 nan 0.000 0.440 84 L N 3.821 124.942 121.223 -0.169 0.000 2.272 84 L HA 0.632 4.969 4.340 -0.005 0.000 0.289 84 L C 0.217 177.035 176.870 -0.086 0.000 1.032 84 L CA -1.107 53.686 54.840 -0.078 0.000 0.810 84 L CB 1.296 43.356 42.059 0.002 0.000 1.205 84 L HN 0.383 nan 8.230 nan 0.000 0.422 85 V N 3.897 123.779 119.914 -0.053 0.000 2.370 85 V HA 0.465 4.582 4.120 -0.005 0.000 0.283 85 V C -0.088 176.008 176.094 0.003 0.000 1.023 85 V CA -0.399 61.893 62.300 -0.013 0.000 0.857 85 V CB 1.199 33.052 31.823 0.051 0.000 0.985 85 V HN 0.756 nan 8.190 nan 0.000 0.443 86 N N 4.428 123.126 118.700 -0.005 0.000 2.495 86 N HA 0.242 4.979 4.740 -0.005 0.000 0.294 86 N C 1.012 176.520 175.510 -0.003 0.000 1.276 86 N CA 0.174 53.218 53.050 -0.010 0.000 0.973 86 N CB 0.599 39.078 38.487 -0.014 0.000 1.143 86 N HN 0.899 nan 8.380 nan 0.000 0.589 87 N N -0.774 117.920 118.700 -0.011 0.000 2.463 87 N HA -0.100 4.636 4.740 -0.005 0.000 0.181 87 N C -0.270 175.239 175.510 -0.001 0.000 1.078 87 N CA 0.603 53.650 53.050 -0.006 0.000 0.902 87 N CB 0.058 38.534 38.487 -0.018 0.000 0.970 87 N HN 0.442 nan 8.380 nan 0.000 0.451 88 D N -0.693 119.705 120.400 -0.003 0.000 2.514 88 D HA 0.042 4.679 4.640 -0.005 0.000 0.225 88 D C -0.018 176.281 176.300 -0.001 0.000 1.159 88 D CA -0.097 53.902 54.000 -0.002 0.000 0.823 88 D CB 0.198 40.995 40.800 -0.006 0.000 1.097 88 D HN 0.379 nan 8.370 nan 0.000 0.519 89 D N -0.873 119.526 120.400 -0.002 0.000 3.182 89 D HA 0.310 4.947 4.640 -0.005 0.000 0.352 89 D C -1.037 175.257 176.300 -0.010 0.000 1.421 89 D CA -0.656 53.341 54.000 -0.005 0.000 0.912 89 D CB 1.365 42.158 40.800 -0.012 0.000 1.461 89 D HN 0.025 nan 8.370 nan 0.000 0.548 90 R N -0.501 119.982 120.500 -0.027 0.000 2.680 90 R HA 0.484 4.821 4.340 -0.005 0.000 0.269 90 R C -1.953 174.287 176.300 -0.100 0.000 1.026 90 R CA -0.552 55.518 56.100 -0.050 0.000 0.889 90 R CB 1.785 32.067 30.300 -0.030 0.000 1.241 90 R HN 0.487 nan 8.270 nan 0.000 0.463 91 D N 1.442 121.749 120.400 -0.155 0.000 2.696 91 D HA 0.277 4.914 4.640 -0.005 0.000 0.251 91 D C -1.239 174.762 176.300 -0.498 0.000 1.188 91 D CA -0.316 53.501 54.000 -0.305 0.000 0.876 91 D CB 2.333 43.001 40.800 -0.220 0.000 1.334 91 D HN 0.331 nan 8.370 nan 0.000 0.540 92 S N 1.530 116.886 115.700 -0.573 0.000 2.451 92 S HA 0.551 5.018 4.470 -0.005 0.000 0.301 92 S C -0.939 173.250 174.600 -0.686 0.000 1.116 92 S CA -0.599 57.305 58.200 -0.492 0.000 1.093 92 S CB 0.757 63.818 63.200 -0.231 0.000 1.017 92 S HN 0.238 nan 8.310 nan 0.000 0.482 93 Y N 1.482 121.738 120.300 -0.072 0.000 2.409 93 Y HA 0.392 4.933 4.550 -0.015 0.000 0.343 93 Y C 0.342 176.198 175.900 -0.074 0.000 0.973 93 Y CA -0.947 57.116 58.100 -0.061 0.000 1.064 93 Y CB 1.209 39.624 38.460 -0.074 0.000 1.207 93 Y HN 0.616 nan 8.280 nan 0.000 0.452 94 N N 3.960 122.711 118.700 0.084 0.000 2.439 94 N HA 0.492 5.229 4.740 -0.005 0.000 0.249 94 N C -1.540 173.917 175.510 -0.089 0.000 1.003 94 N CA -0.275 52.751 53.050 -0.039 0.000 0.942 94 N CB 0.613 39.087 38.487 -0.022 0.000 1.115 94 N HN 0.572 nan 8.380 nan 0.000 0.505 95 L N 2.962 124.064 121.223 -0.202 0.000 2.334 95 L HA 0.495 4.832 4.340 -0.005 0.000 0.275 95 L C -0.523 176.102 176.870 -0.408 0.000 1.036 95 L CA -0.845 53.883 54.840 -0.187 0.000 0.807 95 L CB 1.353 43.322 42.059 -0.149 0.000 1.231 95 L HN 0.610 nan 8.230 nan 0.000 0.438 96 H N -0.017 118.979 119.070 -0.124 0.000 2.907 96 H HA 0.451 5.022 4.556 0.025 0.000 0.361 96 H C -2.502 172.722 175.328 -0.174 0.000 1.194 96 H CA -2.215 53.768 56.048 -0.108 0.000 1.152 96 H CB 0.853 30.569 29.762 -0.078 0.000 1.867 96 H HN 0.322 nan 8.280 nan 0.000 0.561 97 P HA 0.025 nan 4.420 nan 0.000 0.264 97 P C 0.846 178.012 177.300 -0.224 0.000 1.183 97 P CA 2.052 65.081 63.100 -0.120 0.000 0.763 97 P CB 0.408 32.090 31.700 -0.031 0.000 0.807 98 G N 1.785 110.306 108.800 -0.464 0.000 2.241 98 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.244 98 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.244 98 G C 0.017 174.569 174.900 -0.581 0.000 0.998 98 G CA -0.232 44.598 45.100 -0.450 0.000 0.621 98 G HN 0.506 nan 8.290 nan 0.000 0.519 99 D N 1.450 121.522 120.400 -0.547 0.000 2.382 99 D HA 0.616 5.253 4.640 -0.005 0.000 0.245 99 D C 0.506 176.446 176.300 -0.601 0.000 1.120 99 D CA 1.161 54.887 54.000 -0.456 0.000 0.890 99 D CB 1.407 42.058 40.800 -0.248 0.000 1.201 99 D HN 0.849 nan 8.370 nan 0.000 0.433 100 A N 2.043 124.469 122.820 -0.657 0.000 2.371 100 A HA 0.603 4.920 4.320 -0.005 0.000 0.311 100 A C -0.672 176.577 177.584 -0.559 0.000 1.068 100 A CA -0.617 51.047 52.037 -0.621 0.000 0.744 100 A CB 1.868 20.322 19.000 -0.910 0.000 1.239 100 A HN 0.388 nan 8.150 nan 0.000 0.435 101 Q N 0.984 120.636 119.800 -0.247 0.000 2.377 101 Q HA 0.504 4.841 4.340 -0.005 0.000 0.279 101 Q C -1.437 174.506 176.000 -0.096 0.000 1.049 101 Q CA -0.483 55.220 55.803 -0.166 0.000 0.825 101 Q CB 1.664 30.215 28.738 -0.312 0.000 1.401 101 Q HN 0.693 nan 8.270 nan 0.000 0.404 102 R N 3.501 123.960 120.500 -0.069 0.000 2.338 102 R HA 0.530 4.867 4.340 -0.005 0.000 0.317 102 R C -0.867 175.347 176.300 -0.143 0.000 0.968 102 R CA -0.496 55.571 56.100 -0.054 0.000 0.849 102 R CB 0.727 31.034 30.300 0.013 0.000 1.128 102 R HN 0.786 nan 8.270 nan 0.000 0.448 103 I N 6.942 127.415 120.570 -0.163 0.000 2.371 103 I HA 0.267 4.434 4.170 -0.005 0.000 0.282 103 I C -2.113 173.922 176.117 -0.137 0.000 1.031 103 I CA -2.295 58.876 61.300 -0.215 0.000 1.180 103 I CB 1.782 39.544 38.000 -0.396 0.000 1.336 103 I HN 0.237 nan 8.210 nan 0.000 0.467 104 P HA 0.012 nan 4.420 nan 0.000 0.268 104 P C -0.110 177.117 177.300 -0.122 0.000 1.208 104 P CA -0.155 62.884 63.100 -0.103 0.000 0.777 104 P CB 0.597 32.252 31.700 -0.075 0.000 0.875 105 A N 2.828 125.560 122.820 -0.147 0.000 2.561 105 A HA 0.356 4.673 4.320 -0.005 0.000 0.234 105 A C 1.582 179.118 177.584 -0.080 0.000 1.055 105 A CA 0.789 52.732 52.037 -0.157 0.000 0.756 105 A CB -1.470 17.440 19.000 -0.150 0.000 0.986 105 A HN 0.907 nan 8.150 nan 0.000 0.505 106 G N 1.706 110.493 108.800 -0.022 0.000 2.166 106 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.260 106 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.260 106 G C 0.361 175.246 174.900 -0.026 0.000 0.986 106 G CA 0.772 45.889 45.100 0.030 0.000 0.683 106 G HN 1.316 nan 8.290 nan 0.000 0.527 107 T N 1.700 116.268 114.554 0.023 0.000 2.771 107 T HA 0.505 4.852 4.350 -0.005 0.000 0.291 107 T C 0.611 175.390 174.700 0.131 0.000 0.954 107 T CA 0.210 62.322 62.100 0.020 0.000 1.045 107 T CB 1.439 70.302 68.868 -0.009 0.000 0.917 107 T HN 0.203 nan 8.240 nan 0.000 0.484 108 T N 4.705 119.299 114.554 0.067 0.000 2.870 108 T HA 0.427 4.774 4.350 -0.005 0.000 0.300 108 T C -0.511 174.265 174.700 0.127 0.000 0.989 108 T CA 0.021 62.180 62.100 0.098 0.000 1.139 108 T CB -0.259 68.654 68.868 0.075 0.000 0.920 108 T HN 0.656 nan 8.240 nan 0.000 0.537 109 Y N 1.056 121.285 120.300 -0.119 0.000 2.689 109 Y HA 0.669 5.208 4.550 -0.018 0.000 0.333 109 Y C -1.727 174.157 175.900 -0.025 0.000 1.208 109 Y CA -2.128 55.861 58.100 -0.186 0.000 1.055 109 Y CB 1.010 39.322 38.460 -0.248 0.000 1.304 109 Y HN 0.686 nan 8.280 nan 0.000 0.455 110 Y N 0.814 121.154 120.300 0.067 0.000 2.588 110 Y HA 0.842 5.379 4.550 -0.022 0.000 0.343 110 Y C -2.140 173.860 175.900 0.168 0.000 1.065 110 Y CA -1.627 56.499 58.100 0.042 0.000 1.038 110 Y CB 1.880 40.371 38.460 0.051 0.000 1.297 110 Y HN 0.813 nan 8.280 nan 0.000 0.467 111 L N 2.271 123.699 121.223 0.342 0.000 2.409 111 L HA 0.832 5.169 4.340 -0.005 0.000 0.272 111 L C -1.750 175.258 176.870 0.230 0.000 0.980 111 L CA -0.763 54.214 54.840 0.229 0.000 0.826 111 L CB 2.084 44.235 42.059 0.153 0.000 1.268 111 L HN 0.671 nan 8.230 nan 0.000 0.407 112 V N 4.038 124.057 119.914 0.175 0.000 2.628 112 V HA 0.543 4.660 4.120 -0.005 0.000 0.306 112 V C -0.461 175.693 176.094 0.101 0.000 1.045 112 V CA -0.752 61.637 62.300 0.148 0.000 0.905 112 V CB 1.851 33.748 31.823 0.123 0.000 0.997 112 V HN 0.802 nan 8.190 nan 0.000 0.436 113 N N 6.174 124.940 118.700 0.109 0.000 2.546 113 N HA 0.344 5.081 4.740 -0.005 0.000 0.238 113 N C -1.756 173.771 175.510 0.027 0.000 0.984 113 N CA -2.118 50.969 53.050 0.063 0.000 0.935 113 N CB 2.062 40.617 38.487 0.113 0.000 1.122 113 N HN 0.340 nan 8.380 nan 0.000 0.510 114 P HA 0.020 nan 4.420 nan 0.000 0.249 114 P C -0.441 176.901 177.300 0.071 0.000 1.229 114 P CA 0.266 63.365 63.100 -0.001 0.000 0.788 114 P CB 0.064 31.745 31.700 -0.030 0.000 1.072 115 H N 0.760 119.840 119.070 0.016 0.000 2.767 115 H HA 0.046 4.658 4.556 0.092 0.000 0.316 115 H C 1.264 176.574 175.328 -0.030 0.000 1.059 115 H CA -0.394 55.660 56.048 0.010 0.000 1.461 115 H CB 1.227 31.007 29.762 0.031 0.000 1.475 115 H HN -0.017 nan 8.280 nan 0.000 0.531 116 D N 2.379 122.795 120.400 0.026 0.000 2.289 116 D HA -0.095 4.542 4.640 -0.005 0.000 0.207 116 D C 0.210 176.267 176.300 -0.405 0.000 0.966 116 D CA 0.954 54.820 54.000 -0.222 0.000 0.868 116 D CB 0.465 41.051 40.800 -0.355 0.000 0.943 116 D HN 0.703 nan 8.370 nan 0.000 0.514 117 H N -0.492 118.590 119.070 0.020 0.000 2.549 117 H HA 0.356 4.913 4.556 0.002 0.000 0.253 117 H C -0.463 174.865 175.328 -0.000 0.000 1.170 117 H CA -0.356 55.693 56.048 0.001 0.000 0.943 117 H CB 0.670 30.419 29.762 -0.022 0.000 1.849 117 H HN -0.002 nan 8.280 nan 0.000 0.603 118 Q N 0.549 120.414 119.800 0.107 0.000 2.527 118 Q HA 0.281 4.617 4.340 -0.005 0.000 0.280 118 Q C -1.445 174.639 176.000 0.139 0.000 0.977 118 Q CA -0.801 55.069 55.803 0.112 0.000 0.837 118 Q CB 1.868 30.654 28.738 0.081 0.000 1.454 118 Q HN 0.418 nan 8.270 nan 0.000 0.387 119 N N 0.667 119.433 118.700 0.111 0.000 2.434 119 N HA 0.521 5.258 4.740 -0.005 0.000 0.266 119 N C -1.162 174.421 175.510 0.121 0.000 1.223 119 N CA -0.594 52.511 53.050 0.091 0.000 0.972 119 N CB 0.887 39.402 38.487 0.047 0.000 1.207 119 N HN 0.349 nan 8.380 nan 0.000 0.525 120 L N 0.824 122.113 121.223 0.111 0.000 2.325 120 L HA 0.423 4.760 4.340 -0.005 0.000 0.281 120 L C -0.947 176.022 176.870 0.165 0.000 1.004 120 L CA -0.305 54.629 54.840 0.155 0.000 0.823 120 L CB 0.934 43.126 42.059 0.221 0.000 1.236 120 L HN 0.432 nan 8.230 nan 0.000 0.415 121 K N 6.271 126.773 120.400 0.169 0.000 2.413 121 K HA 0.712 5.029 4.320 -0.005 0.000 0.257 121 K C -1.398 175.346 176.600 0.240 0.000 0.946 121 K CA -0.502 55.883 56.287 0.164 0.000 0.823 121 K CB 1.087 33.651 32.500 0.107 0.000 1.109 121 K HN 0.796 nan 8.250 nan 0.000 0.427 122 M N 3.596 123.385 119.600 0.315 0.000 2.691 122 M HA 0.537 5.014 4.480 -0.005 0.000 0.293 122 M C -0.935 175.542 176.300 0.294 0.000 1.259 122 M CA -1.208 54.312 55.300 0.367 0.000 0.827 122 M CB 1.997 34.920 32.600 0.538 0.000 1.753 122 M HN 0.355 nan 8.290 nan 0.000 0.465 123 I N 1.576 122.405 120.570 0.431 0.000 2.500 123 I HA 0.354 4.521 4.170 -0.005 0.000 0.286 123 I C -1.706 174.785 176.117 0.624 0.000 1.063 123 I CA -0.307 61.237 61.300 0.407 0.000 1.062 123 I CB 1.604 39.882 38.000 0.464 0.000 1.223 123 I HN 0.646 nan 8.210 nan 0.000 0.435 124 W N 6.522 127.960 121.300 0.230 0.000 2.627 124 W HA 0.538 5.178 4.660 -0.034 0.000 0.339 124 W C -0.482 176.109 176.519 0.121 0.000 1.058 124 W CA -1.394 56.048 57.345 0.161 0.000 1.223 124 W CB 1.188 30.634 29.460 -0.024 0.000 1.389 124 W HN 0.207 nan 8.180 nan 0.000 0.541 125 L N 2.998 124.408 121.223 0.312 0.000 2.287 125 L HA 0.770 5.107 4.340 -0.005 0.000 0.287 125 L C -0.153 176.885 176.870 0.279 0.000 1.022 125 L CA -0.391 54.475 54.840 0.044 0.000 0.814 125 L CB 0.725 42.613 42.059 -0.285 0.000 1.217 125 L HN 0.446 nan 8.230 nan 0.000 0.420 126 A N 6.326 129.313 122.820 0.279 0.000 2.305 126 A HA 0.778 5.094 4.320 -0.005 0.000 0.322 126 A C -0.555 177.022 177.584 -0.011 0.000 1.187 126 A CA -0.444 51.684 52.037 0.151 0.000 0.825 126 A CB 0.489 19.585 19.000 0.160 0.000 1.164 126 A HN 0.704 nan 8.150 nan 0.000 0.498 127 I N 3.521 123.975 120.570 -0.193 0.000 2.623 127 I HA 0.232 4.399 4.170 -0.005 0.000 0.275 127 I C -2.577 173.388 176.117 -0.253 0.000 1.108 127 I CA -1.823 59.349 61.300 -0.214 0.000 1.120 127 I CB 1.803 39.697 38.000 -0.176 0.000 1.249 127 I HN 0.379 nan 8.210 nan 0.000 0.500 128 P HA 0.018 nan 4.420 nan 0.000 0.267 128 P C 0.799 178.042 177.300 -0.096 0.000 1.200 128 P CA 0.045 63.084 63.100 -0.102 0.000 0.772 128 P CB 1.289 33.015 31.700 0.044 0.000 0.855 129 V N 1.980 121.854 119.914 -0.065 0.000 2.795 129 V HA -0.047 4.069 4.120 -0.005 0.000 0.243 129 V C 1.715 177.794 176.094 -0.024 0.000 1.069 129 V CA 1.402 63.669 62.300 -0.056 0.000 1.089 129 V CB -0.631 31.158 31.823 -0.056 0.000 0.756 129 V HN 0.515 nan 8.190 nan 0.000 0.471 130 N N 1.237 119.941 118.700 0.007 0.000 2.305 130 N HA 0.024 4.760 4.740 -0.005 0.000 0.179 130 N C 0.600 176.119 175.510 0.014 0.000 1.019 130 N CA 0.715 53.775 53.050 0.017 0.000 0.869 130 N CB 0.197 38.710 38.487 0.043 0.000 1.000 130 N HN 0.567 nan 8.380 nan 0.000 0.431 131 K N 1.382 121.795 120.400 0.022 0.000 2.541 131 K HA 0.388 4.705 4.320 -0.005 0.000 0.250 131 K C -3.043 173.562 176.600 0.009 0.000 0.950 131 K CA -1.794 54.502 56.287 0.015 0.000 0.805 131 K CB 2.431 34.944 32.500 0.023 0.000 1.166 131 K HN -0.197 nan 8.250 nan 0.000 0.430 132 P HA -0.144 nan 4.420 nan 0.000 0.257 132 P C 0.763 178.064 177.300 0.000 0.000 1.162 132 P CA 1.589 64.675 63.100 -0.023 0.000 0.762 132 P CB 0.302 31.987 31.700 -0.025 0.000 0.753 133 G N 3.413 112.215 108.800 0.003 0.000 2.234 133 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.260 133 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.260 133 G C 0.107 175.061 174.900 0.090 0.000 0.987 133 G CA -0.019 45.107 45.100 0.044 0.000 0.625 133 G HN 0.639 nan 8.290 nan 0.000 0.532 134 R N -0.463 120.094 120.500 0.094 0.000 2.621 134 R HA 0.703 5.040 4.340 -0.005 0.000 0.292 134 R C -0.376 176.032 176.300 0.180 0.000 0.969 134 R CA -0.761 55.398 56.100 0.099 0.000 0.887 134 R CB 1.544 31.858 30.300 0.024 0.000 1.180 134 R HN 0.587 nan 8.270 nan 0.000 0.450 135 Y N -1.726 118.609 120.300 0.059 0.000 2.677 135 Y HA 0.640 5.185 4.550 -0.008 0.000 0.334 135 Y C -1.542 174.427 175.900 0.115 0.000 1.154 135 Y CA -1.331 56.821 58.100 0.086 0.000 1.070 135 Y CB 1.741 40.253 38.460 0.086 0.000 1.294 135 Y HN 0.347 nan 8.280 nan 0.000 0.475 136 D N 0.655 121.176 120.400 0.203 0.000 2.732 136 D HA 0.230 4.867 4.640 -0.005 0.000 0.229 136 D C -1.663 174.812 176.300 0.291 0.000 1.152 136 D CA -0.475 53.549 54.000 0.041 0.000 0.854 136 D CB 2.543 43.282 40.800 -0.100 0.000 1.590 136 D HN 0.576 nan 8.370 nan 0.000 0.468 137 D N 0.922 121.437 120.400 0.192 0.000 2.193 137 D HA 0.300 4.937 4.640 -0.005 0.000 0.244 137 D C -0.565 175.833 176.300 0.162 0.000 1.064 137 D CA -0.127 54.088 54.000 0.358 0.000 0.845 137 D CB 1.235 42.325 40.800 0.484 0.000 1.148 137 D HN 0.119 nan 8.370 nan 0.000 0.464 138 F N 2.054 121.997 119.950 -0.011 0.000 2.361 138 F HA 0.326 4.848 4.527 -0.008 0.000 0.364 138 F C 0.038 175.987 175.800 0.250 0.000 1.117 138 F CA -0.783 57.261 58.000 0.074 0.000 1.071 138 F CB 0.591 39.349 39.000 -0.404 0.000 1.188 138 F HN 0.143 nan 8.300 nan 0.000 0.464 139 F N 3.864 124.059 119.950 0.409 0.000 2.410 139 F HA 0.304 4.823 4.527 -0.014 0.000 0.349 139 F C 1.192 177.049 175.800 0.095 0.000 1.117 139 F CA -0.371 57.784 58.000 0.258 0.000 1.104 139 F CB 1.281 40.317 39.000 0.060 0.000 1.122 139 F HN 0.461 nan 8.300 nan 0.000 0.483 140 L N 1.701 122.999 121.223 0.125 0.000 2.056 140 L HA -0.086 4.251 4.340 -0.005 0.000 0.207 140 L C 1.388 178.234 176.870 -0.041 0.000 1.078 140 L CA 0.617 55.345 54.840 -0.188 0.000 0.749 140 L CB -0.192 41.860 42.059 -0.012 0.000 0.901 140 L HN 0.703 nan 8.230 nan 0.000 0.433 141 S N -1.367 114.387 115.700 0.090 0.000 2.580 141 S HA 0.052 4.518 4.470 -0.005 0.000 0.266 141 S C 0.144 174.783 174.600 0.065 0.000 1.354 141 S CA -0.564 57.685 58.200 0.082 0.000 1.008 141 S CB 1.431 64.687 63.200 0.094 0.000 0.898 141 S HN 0.138 nan 8.310 nan 0.000 0.555 142 S N 1.163 116.899 115.700 0.060 0.000 2.640 142 S HA 0.646 5.112 4.470 -0.005 0.000 0.320 142 S C -0.084 174.527 174.600 0.019 0.000 1.097 142 S CA -0.620 57.601 58.200 0.036 0.000 1.092 142 S CB 0.526 63.779 63.200 0.087 0.000 0.988 142 S HN 1.026 nan 8.310 nan 0.000 0.470 143 T N 1.725 116.273 114.554 -0.011 0.000 2.883 143 T HA 0.429 4.775 4.350 -0.005 0.000 0.284 143 T C 0.860 175.556 174.700 -0.007 0.000 1.041 143 T CA -0.730 61.363 62.100 -0.012 0.000 1.007 143 T CB 0.906 69.752 68.868 -0.037 0.000 1.220 143 T HN 0.431 nan 8.240 nan 0.000 0.552 144 Q N -0.367 119.435 119.800 0.003 0.000 2.364 144 Q HA 0.087 4.423 4.340 -0.005 0.000 0.207 144 Q C 2.197 178.199 176.000 0.003 0.000 0.970 144 Q CA 1.138 56.943 55.803 0.003 0.000 0.888 144 Q CB -0.296 28.444 28.738 0.004 0.000 0.951 144 Q HN 0.802 nan 8.270 nan 0.000 0.469 145 A N 0.350 123.181 122.820 0.018 0.000 1.997 145 A HA 0.003 4.319 4.320 -0.005 0.000 0.212 145 A C 0.490 178.076 177.584 0.003 0.000 1.178 145 A CA 0.515 52.576 52.037 0.040 0.000 0.698 145 A CB 0.378 19.494 19.000 0.192 0.000 0.842 145 A HN 0.316 nan 8.150 nan 0.000 0.458 146 Q N -1.296 118.484 119.800 -0.033 0.000 2.472 146 Q HA 0.536 4.873 4.340 -0.005 0.000 0.281 146 Q C -1.286 174.686 176.000 -0.047 0.000 0.997 146 Q CA -0.631 55.142 55.803 -0.050 0.000 0.828 146 Q CB 0.474 29.158 28.738 -0.090 0.000 1.443 146 Q HN 0.315 nan 8.270 nan 0.000 0.390 147 Q N 0.616 120.387 119.800 -0.047 0.000 2.354 147 Q HA 0.480 4.817 4.340 -0.005 0.000 0.244 147 Q C -0.302 175.664 176.000 -0.057 0.000 0.969 147 Q CA -0.461 55.295 55.803 -0.078 0.000 0.885 147 Q CB 1.381 30.058 28.738 -0.102 0.000 1.241 147 Q HN 0.726 nan 8.270 nan 0.000 0.461 148 S N 0.611 116.235 115.700 -0.126 0.000 2.576 148 S HA 0.002 4.469 4.470 -0.005 0.000 0.276 148 S C 0.681 175.249 174.600 -0.054 0.000 1.339 148 S CA -0.370 57.771 58.200 -0.099 0.000 1.039 148 S CB 0.318 63.458 63.200 -0.099 0.000 0.902 148 S HN 0.612 nan 8.310 nan 0.000 0.516 149 Y N 3.308 123.690 120.300 0.137 0.000 2.497 149 Y HA 0.151 4.697 4.550 -0.007 0.000 0.292 149 Y C 1.451 177.415 175.900 0.106 0.000 1.137 149 Y CA 0.519 58.695 58.100 0.128 0.000 1.285 149 Y CB -0.836 37.803 38.460 0.299 0.000 0.991 149 Y HN 0.531 nan 8.280 nan 0.000 0.556 150 L N 0.218 121.593 121.223 0.253 0.000 2.275 150 L HA -0.163 4.174 4.340 -0.005 0.000 0.215 150 L C 2.291 179.362 176.870 0.336 0.000 1.119 150 L CA 0.988 56.133 54.840 0.509 0.000 0.790 150 L CB -0.556 41.869 42.059 0.610 0.000 0.919 150 L HN 0.283 nan 8.230 nan 0.000 0.443 151 Q N 0.073 119.820 119.800 -0.090 0.000 2.500 151 Q HA -0.093 4.244 4.340 -0.005 0.000 0.213 151 Q C 2.092 178.081 176.000 -0.019 0.000 0.974 151 Q CA 1.131 56.808 55.803 -0.211 0.000 0.918 151 Q CB -0.077 28.405 28.738 -0.428 0.000 0.980 151 Q HN 0.587 nan 8.270 nan 0.000 0.505 152 G N -0.572 108.192 108.800 -0.061 0.000 2.511 152 G HA2 -0.059 3.897 3.960 -0.005 0.000 0.217 152 G HA3 -0.059 3.897 3.960 -0.005 0.000 0.217 152 G C 0.325 175.084 174.900 -0.236 0.000 1.133 152 G CA -0.093 44.892 45.100 -0.192 0.000 0.792 152 G HN 0.131 nan 8.290 nan 0.000 0.539 153 F N 1.250 121.321 119.950 0.202 0.000 2.377 153 F HA 0.436 4.959 4.527 -0.006 0.000 0.328 153 F C 1.170 177.083 175.800 0.187 0.000 1.094 153 F CA -0.977 57.137 58.000 0.190 0.000 1.093 153 F CB 1.419 40.560 39.000 0.235 0.000 1.214 153 F HN -0.028 nan 8.300 nan 0.000 0.518 154 S N 0.099 115.986 115.700 0.312 0.000 2.593 154 S HA 0.112 4.579 4.470 -0.005 0.000 0.269 154 S C 0.910 175.654 174.600 0.240 0.000 1.334 154 S CA -0.490 57.808 58.200 0.164 0.000 1.015 154 S CB 0.323 63.561 63.200 0.064 0.000 0.912 154 S HN 0.770 nan 8.310 nan 0.000 0.541 155 H N 1.249 120.275 119.070 -0.074 0.000 2.321 155 H HA -0.194 4.358 4.556 -0.005 0.000 0.295 155 H C 2.416 177.758 175.328 0.023 0.000 1.102 155 H CA 1.770 57.686 56.048 -0.221 0.000 1.266 155 H CB -0.242 29.168 29.762 -0.587 0.000 1.363 155 H HN 0.817 nan 8.280 nan 0.000 0.492 156 N N 0.927 119.718 118.700 0.151 0.000 2.036 156 N HA -0.192 4.545 4.740 -0.005 0.000 0.195 156 N C 1.896 177.493 175.510 0.145 0.000 1.037 156 N CA 1.430 54.555 53.050 0.126 0.000 0.855 156 N CB -0.020 38.514 38.487 0.077 0.000 1.033 156 N HN 0.113 nan 8.380 nan 0.000 0.423 157 I N 1.498 122.161 120.570 0.155 0.000 2.226 157 I HA -0.200 3.967 4.170 -0.005 0.000 0.245 157 I C 2.336 178.551 176.117 0.164 0.000 1.100 157 I CA 0.798 62.172 61.300 0.124 0.000 1.374 157 I CB -0.410 37.662 38.000 0.120 0.000 1.057 157 I HN 0.237 nan 8.210 nan 0.000 0.413 158 L N -0.401 121.008 121.223 0.310 0.000 2.042 158 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 158 L C 2.455 179.581 176.870 0.426 0.000 1.076 158 L CA 1.528 56.648 54.840 0.467 0.000 0.749 158 L CB -0.693 41.730 42.059 0.607 0.000 0.893 158 L HN 0.295 nan 8.230 nan 0.000 0.432 159 E N -0.710 119.688 120.200 0.330 0.000 2.038 159 E HA -0.260 4.087 4.350 -0.005 0.000 0.195 159 E C 2.193 178.923 176.600 0.218 0.000 1.000 159 E CA 2.019 58.580 56.400 0.268 0.000 0.803 159 E CB -0.148 29.683 29.700 0.220 0.000 0.750 159 E HN 0.406 nan 8.360 nan 0.000 0.448 160 T N -0.595 114.050 114.554 0.151 0.000 2.812 160 T HA -0.094 4.253 4.350 -0.005 0.000 0.264 160 T C 2.119 176.840 174.700 0.034 0.000 1.042 160 T CA 1.613 63.764 62.100 0.086 0.000 1.140 160 T CB -0.136 68.755 68.868 0.039 0.000 0.870 160 T HN -0.011 nan 8.240 nan 0.000 0.445 161 S N 0.538 116.235 115.700 -0.004 0.000 2.365 161 S HA -0.025 4.442 4.470 -0.005 0.000 0.225 161 S C 1.417 175.877 174.600 -0.234 0.000 1.039 161 S CA 1.512 59.602 58.200 -0.183 0.000 1.033 161 S CB -0.518 62.494 63.200 -0.313 0.000 0.887 161 S HN 0.609 nan 8.310 nan 0.000 0.447 162 F N -0.006 119.982 119.950 0.063 0.000 2.789 162 F HA 0.245 4.768 4.527 -0.006 0.000 0.300 162 F C 1.066 176.948 175.800 0.137 0.000 1.132 162 F CA 0.247 58.290 58.000 0.071 0.000 1.404 162 F CB -0.542 38.482 39.000 0.040 0.000 1.114 162 F HN 0.356 nan 8.300 nan 0.000 0.584 163 H N 0.024 119.175 119.070 0.135 0.000 2.756 163 H HA -0.199 4.354 4.556 -0.006 0.000 0.315 163 H C -0.232 175.150 175.328 0.090 0.000 1.210 163 H CA 0.306 56.405 56.048 0.085 0.000 1.150 163 H CB -0.934 28.859 29.762 0.051 0.000 1.463 163 H HN 0.265 nan 8.280 nan 0.000 0.427 164 S N -0.085 115.716 115.700 0.168 0.000 2.607 164 S HA 0.339 4.805 4.470 -0.005 0.000 0.273 164 S C -0.724 173.921 174.600 0.074 0.000 1.148 164 S CA -0.917 57.315 58.200 0.053 0.000 0.833 164 S CB 2.230 65.444 63.200 0.023 0.000 1.130 164 S HN 0.423 nan 8.310 nan 0.000 0.470 165 E N 1.094 121.310 120.200 0.026 0.000 2.366 165 E HA 0.183 4.530 4.350 -0.005 0.000 0.266 165 E C 0.181 176.814 176.600 0.054 0.000 1.051 165 E CA -0.129 56.306 56.400 0.059 0.000 0.884 165 E CB 0.531 30.245 29.700 0.025 0.000 1.006 165 E HN 0.652 nan 8.360 nan 0.000 0.417 166 F N 2.700 122.626 119.950 -0.041 0.000 2.216 166 F HA -0.194 4.330 4.527 -0.005 0.000 0.300 166 F C 2.185 177.898 175.800 -0.146 0.000 1.085 166 F CA 1.656 59.593 58.000 -0.106 0.000 1.326 166 F CB 0.191 39.103 39.000 -0.147 0.000 1.027 166 F HN 0.649 nan 8.300 nan 0.000 0.497 167 E N 0.381 120.492 120.200 -0.148 0.000 2.070 167 E HA -0.328 4.019 4.350 -0.005 0.000 0.197 167 E C 2.224 178.636 176.600 -0.313 0.000 1.004 167 E CA 1.801 58.072 56.400 -0.215 0.000 0.805 167 E CB -0.351 29.305 29.700 -0.073 0.000 0.744 167 E HN 0.658 nan 8.360 nan 0.000 0.451 168 E N 0.121 120.170 120.200 -0.250 0.000 2.072 168 E HA -0.177 4.170 4.350 -0.005 0.000 0.191 168 E C 2.189 178.556 176.600 -0.389 0.000 0.985 168 E CA 1.140 57.387 56.400 -0.256 0.000 0.801 168 E CB -0.089 29.506 29.700 -0.175 0.000 0.750 168 E HN 0.374 nan 8.360 nan 0.000 0.452 169 I N 1.266 121.543 120.570 -0.488 0.000 2.179 169 I HA -0.293 3.874 4.170 -0.005 0.000 0.242 169 I C 2.612 178.152 176.117 -0.962 0.000 1.088 169 I CA 1.384 62.267 61.300 -0.694 0.000 1.357 169 I CB -0.562 37.077 38.000 -0.603 0.000 1.051 169 I HN 0.274 nan 8.210 nan 0.000 0.409 170 N N 0.743 118.794 118.700 -1.082 0.000 2.084 170 N HA -0.263 4.474 4.740 -0.005 0.000 0.190 170 N C 2.125 177.340 175.510 -0.491 0.000 1.030 170 N CA 1.110 53.614 53.050 -0.910 0.000 0.849 170 N CB 0.082 38.000 38.487 -0.948 0.000 1.012 170 N HN 0.078 nan 8.380 nan 0.000 0.423 171 R N 0.736 120.996 120.500 -0.400 0.000 2.080 171 R HA -0.065 4.272 4.340 -0.005 0.000 0.236 171 R C 1.988 178.150 176.300 -0.229 0.000 1.137 171 R CA 1.532 57.485 56.100 -0.245 0.000 0.943 171 R CB -0.744 29.435 30.300 -0.202 0.000 0.846 171 R HN 0.105 nan 8.270 nan 0.000 0.431 172 V N 0.215 119.956 119.914 -0.289 0.000 2.379 172 V HA -0.129 3.988 4.120 -0.005 0.000 0.245 172 V C 2.081 178.029 176.094 -0.243 0.000 1.044 172 V CA 1.812 63.966 62.300 -0.243 0.000 1.036 172 V CB -0.311 31.360 31.823 -0.253 0.000 0.664 172 V HN 0.300 nan 8.190 nan 0.000 0.453 173 L N -2.649 118.348 121.223 -0.376 0.000 2.500 173 L HA 0.221 4.557 4.340 -0.005 0.000 0.219 173 L C 2.087 178.966 176.870 0.016 0.000 1.057 173 L CA 0.708 55.385 54.840 -0.273 0.000 0.854 173 L CB -0.197 41.592 42.059 -0.450 0.000 1.078 173 L HN 0.230 nan 8.230 nan 0.000 0.480 174 F N 0.233 120.102 119.950 -0.135 0.000 2.298 174 F HA 0.266 4.789 4.527 -0.007 0.000 0.282 174 F C 1.799 177.558 175.800 -0.069 0.000 1.045 174 F CA 0.300 58.250 58.000 -0.084 0.000 1.280 174 F CB -0.389 38.569 39.000 -0.070 0.000 1.114 174 F HN 0.108 nan 8.300 nan 0.000 0.546 175 G N 1.774 110.635 108.800 0.102 0.000 2.356 175 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.296 175 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.296 175 G C 0.379 175.309 174.900 0.050 0.000 1.022 175 G CA 0.564 45.684 45.100 0.032 0.000 0.961 175 G HN 0.542 nan 8.290 nan 0.000 0.510 176 E N -0.763 119.486 120.200 0.082 0.000 2.502 176 E HA 0.023 4.370 4.350 -0.005 0.000 0.194 176 E C 1.816 178.444 176.600 0.047 0.000 1.062 176 E CA 0.602 57.038 56.400 0.060 0.000 0.867 176 E CB 0.176 29.917 29.700 0.069 0.000 0.888 176 E HN 0.764 nan 8.360 nan 0.000 0.510 177 E N 1.072 121.297 120.200 0.042 0.000 2.435 177 E HA -0.024 4.322 4.350 -0.005 0.000 0.195 177 E C 0.408 177.018 176.600 0.016 0.000 1.029 177 E CA 0.301 56.720 56.400 0.032 0.000 0.865 177 E CB 0.392 30.109 29.700 0.029 0.000 0.833 177 E HN 0.075 nan 8.360 nan 0.000 0.510 178 E N 0.687 120.893 120.200 0.011 0.000 2.768 178 E HA 0.045 4.392 4.350 -0.005 0.000 0.290 178 E C -0.221 176.381 176.600 0.003 0.000 1.100 178 E CA -0.025 56.377 56.400 0.003 0.000 0.768 178 E CB 0.479 30.176 29.700 -0.005 0.000 1.501 178 E HN 0.043 nan 8.360 nan 0.000 0.384 179 E N 1.556 121.759 120.200 0.005 0.000 2.333 179 E HA -0.243 4.104 4.350 -0.005 0.000 0.200 179 E C 1.239 177.839 176.600 0.000 0.000 1.010 179 E CA 0.848 57.250 56.400 0.004 0.000 0.841 179 E CB 0.224 29.926 29.700 0.003 0.000 0.757 179 E HN 0.581 nan 8.360 nan 0.000 0.508 180 Q N 0.201 119.999 119.800 -0.002 0.000 2.224 180 Q HA -0.055 4.282 4.340 -0.005 0.000 0.203 180 Q C 1.771 177.767 176.000 -0.007 0.000 0.970 180 Q CA 0.726 56.526 55.803 -0.005 0.000 0.865 180 Q CB 0.159 28.893 28.738 -0.006 0.000 0.922 180 Q HN 0.170 nan 8.270 nan 0.000 0.445 181 R N -0.102 120.393 120.500 -0.008 0.000 2.297 181 R HA 0.084 4.420 4.340 -0.005 0.000 0.197 181 R C 0.286 176.581 176.300 -0.009 0.000 0.943 181 R CA 0.172 56.265 56.100 -0.012 0.000 1.038 181 R CB 0.326 30.614 30.300 -0.019 0.000 0.957 181 R HN 0.316 nan 8.270 nan 0.000 0.484 182 Q N 0.512 120.311 119.800 -0.002 0.000 2.221 182 Q HA 0.142 4.479 4.340 -0.005 0.000 0.242 182 Q C -0.523 175.477 176.000 0.001 0.000 0.940 182 Q CA -0.486 55.319 55.803 0.002 0.000 0.896 182 Q CB 1.504 30.247 28.738 0.008 0.000 1.226 182 Q HN -0.160 nan 8.270 nan 0.000 0.463 183 Q N 0.609 120.410 119.800 0.001 0.000 2.312 183 Q HA 0.012 4.349 4.340 -0.005 0.000 0.236 183 Q C 0.395 176.400 176.000 0.009 0.000 0.965 183 Q CA 0.542 56.346 55.803 0.002 0.000 0.894 183 Q CB 0.880 29.616 28.738 -0.003 0.000 1.225 183 Q HN 0.556 nan 8.270 nan 0.000 0.478 184 E N 0.400 120.612 120.200 0.020 0.000 2.072 184 E HA 0.052 4.399 4.350 -0.005 0.000 0.191 184 E C 0.303 176.946 176.600 0.071 0.000 0.985 184 E CA 0.884 57.304 56.400 0.034 0.000 0.801 184 E CB 0.176 29.896 29.700 0.033 0.000 0.750 184 E HN 0.677 nan 8.360 nan 0.000 0.452 185 G N -0.402 108.457 108.800 0.098 0.000 2.782 185 G HA2 0.262 4.219 3.960 -0.005 0.000 0.304 185 G HA3 0.262 4.219 3.960 -0.005 0.000 0.304 185 G C 0.426 175.238 174.900 -0.146 0.000 1.315 185 G CA -0.085 45.122 45.100 0.178 0.000 0.791 185 G HN 0.050 nan 8.290 nan 0.000 0.519 186 V N -1.858 117.623 119.914 -0.723 0.000 3.305 186 V HA 0.378 4.494 4.120 -0.005 0.000 0.269 186 V C 0.682 176.545 176.094 -0.385 0.000 1.157 186 V CA 0.702 62.520 62.300 -0.804 0.000 1.157 186 V CB -1.060 29.818 31.823 -1.576 0.000 0.772 186 V HN 0.364 nan 8.190 nan 0.000 0.498 187 I N 2.263 122.688 120.570 -0.241 0.000 2.411 187 I HA 0.540 4.706 4.170 -0.005 0.000 0.284 187 I C -0.566 175.580 176.117 0.048 0.000 1.012 187 I CA -0.817 60.482 61.300 -0.002 0.000 1.119 187 I CB 1.920 39.971 38.000 0.085 0.000 1.261 187 I HN 0.118 nan 8.210 nan 0.000 0.448 188 V N 2.593 122.534 119.914 0.045 0.000 2.815 188 V HA 0.571 4.687 4.120 -0.005 0.000 0.314 188 V C -0.253 175.866 176.094 0.041 0.000 1.064 188 V CA -0.553 61.770 62.300 0.038 0.000 0.952 188 V CB 2.007 33.841 31.823 0.019 0.000 1.020 188 V HN 0.815 nan 8.190 nan 0.000 0.439 189 E N 1.675 121.893 120.200 0.031 0.000 2.349 189 E HA 0.588 4.935 4.350 -0.005 0.000 0.262 189 E C -1.353 175.258 176.600 0.018 0.000 1.088 189 E CA -0.567 55.848 56.400 0.025 0.000 0.899 189 E CB 1.378 31.088 29.700 0.017 0.000 1.044 189 E HN 0.662 nan 8.360 nan 0.000 0.420 190 L N 0.717 121.949 121.223 0.015 0.000 2.322 190 L HA 0.374 4.710 4.340 -0.005 0.000 0.252 190 L C -0.759 176.113 176.870 0.002 0.000 1.055 190 L CA -0.616 54.229 54.840 0.009 0.000 0.849 190 L CB 1.935 44.002 42.059 0.013 0.000 1.446 190 L HN 0.619 nan 8.230 nan 0.000 0.416 191 S N -1.397 114.303 115.700 0.000 0.000 2.509 191 S HA 0.471 4.938 4.470 -0.005 0.000 0.297 191 S C 0.619 175.217 174.600 -0.002 0.000 1.118 191 S CA -0.748 57.450 58.200 -0.003 0.000 1.074 191 S CB 1.630 64.828 63.200 -0.003 0.000 1.038 191 S HN 0.560 nan 8.310 nan 0.000 0.498 192 K N 0.915 121.311 120.400 -0.007 0.000 2.107 192 K HA -0.270 4.047 4.320 -0.005 0.000 0.211 192 K C 2.004 178.607 176.600 0.005 0.000 1.049 192 K CA 2.081 58.367 56.287 -0.002 0.000 0.927 192 K CB -0.306 32.191 32.500 -0.005 0.000 0.714 192 K HN 0.822 nan 8.250 nan 0.000 0.452 193 E N 1.411 121.613 120.200 0.004 0.000 2.055 193 E HA -0.286 4.060 4.350 -0.005 0.000 0.209 193 E C 1.859 178.462 176.600 0.005 0.000 1.036 193 E CA 2.193 58.596 56.400 0.005 0.000 0.849 193 E CB -0.236 29.465 29.700 0.002 0.000 0.767 193 E HN 0.358 nan 8.360 nan 0.000 0.461 194 Q N -0.061 119.741 119.800 0.003 0.000 2.002 194 Q HA -0.171 4.165 4.340 -0.005 0.000 0.204 194 Q C 2.621 178.627 176.000 0.010 0.000 0.988 194 Q CA 1.930 57.735 55.803 0.003 0.000 0.843 194 Q CB -0.421 28.317 28.738 -0.001 0.000 0.908 194 Q HN 0.411 nan 8.270 nan 0.000 0.420 195 I N 0.753 121.331 120.570 0.014 0.000 2.151 195 I HA -0.296 3.871 4.170 -0.005 0.000 0.243 195 I C 2.637 178.767 176.117 0.022 0.000 1.080 195 I CA 1.101 62.414 61.300 0.022 0.000 1.339 195 I CB -0.435 37.579 38.000 0.023 0.000 1.039 195 I HN 0.223 nan 8.210 nan 0.000 0.409 196 R N 0.921 121.432 120.500 0.019 0.000 2.316 196 R HA -0.208 4.129 4.340 -0.005 0.000 0.232 196 R C 1.845 178.156 176.300 0.018 0.000 1.137 196 R CA 1.420 57.532 56.100 0.020 0.000 1.012 196 R CB -0.008 30.303 30.300 0.018 0.000 0.859 196 R HN 0.591 nan 8.270 nan 0.000 0.474 197 Q N -0.674 119.137 119.800 0.018 0.000 2.274 197 Q HA 0.051 4.388 4.340 -0.005 0.000 0.198 197 Q C 2.282 178.297 176.000 0.024 0.000 0.955 197 Q CA 0.453 56.266 55.803 0.017 0.000 0.859 197 Q CB 0.065 28.811 28.738 0.012 0.000 0.956 197 Q HN 0.263 nan 8.270 nan 0.000 0.516 198 L N 1.322 122.565 121.223 0.033 0.000 2.042 198 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 198 L C 2.665 179.561 176.870 0.044 0.000 1.076 198 L CA 1.527 56.399 54.840 0.054 0.000 0.749 198 L CB -0.847 41.259 42.059 0.077 0.000 0.893 198 L HN 0.277 nan 8.230 nan 0.000 0.432 199 S N -0.550 115.168 115.700 0.030 0.000 2.387 199 S HA -0.136 4.331 4.470 -0.005 0.000 0.230 199 S C 1.137 175.743 174.600 0.009 0.000 1.035 199 S CA 0.522 58.731 58.200 0.016 0.000 1.014 199 S CB -0.554 62.654 63.200 0.014 0.000 0.836 199 S HN 0.259 nan 8.310 nan 0.000 0.466 200 R N 2.257 122.764 120.500 0.013 0.000 2.583 200 R HA 0.128 4.464 4.340 -0.005 0.000 0.274 200 R C 0.536 176.835 176.300 -0.002 0.000 0.998 200 R CA 0.377 56.482 56.100 0.008 0.000 1.081 200 R CB -0.648 29.658 30.300 0.010 0.000 0.940 200 R HN 0.648 nan 8.270 nan 0.000 0.413 201 R N 0.038 120.532 120.500 -0.009 0.000 2.448 201 R HA -0.194 4.143 4.340 -0.005 0.000 0.336 201 R C -1.844 174.424 176.300 -0.052 0.000 1.038 201 R CA 0.811 56.895 56.100 -0.027 0.000 0.804 201 R CB -1.317 28.967 30.300 -0.026 0.000 2.350 201 R HN 0.902 nan 8.270 nan 0.000 0.484 202 A N 4.524 127.313 122.820 -0.051 0.000 2.532 202 A HA 0.438 4.755 4.320 -0.005 0.000 0.296 202 A C -0.992 176.571 177.584 -0.035 0.000 1.058 202 A CA -1.007 50.982 52.037 -0.080 0.000 0.729 202 A CB 1.212 20.179 19.000 -0.055 0.000 1.285 202 A HN 0.433 nan 8.150 nan 0.000 0.396 203 K N 1.415 121.785 120.400 -0.050 0.000 2.218 203 K HA 0.623 4.940 4.320 -0.005 0.000 0.276 203 K C 0.036 176.722 176.600 0.144 0.000 1.022 203 K CA -0.178 56.142 56.287 0.054 0.000 0.946 203 K CB 1.234 33.785 32.500 0.084 0.000 1.000 203 K HN 0.622 nan 8.250 nan 0.000 0.468 204 S N 0.426 116.206 115.700 0.134 0.000 2.747 204 S HA 0.341 4.808 4.470 -0.005 0.000 0.300 204 S C -0.241 174.429 174.600 0.118 0.000 1.121 204 S CA -1.028 57.273 58.200 0.167 0.000 0.995 204 S CB 1.490 64.787 63.200 0.161 0.000 1.113 204 S HN 0.707 nan 8.310 nan 0.000 0.547 205 S N 0.542 116.292 115.700 0.083 0.000 2.672 205 S HA 0.834 5.300 4.470 -0.005 0.000 0.276 205 S C -0.261 174.340 174.600 0.002 0.000 1.207 205 S CA -0.436 57.791 58.200 0.045 0.000 1.002 205 S CB 0.916 64.129 63.200 0.021 0.000 0.998 205 S HN 1.091 nan 8.310 nan 0.000 0.542 206 S N 0.010 115.719 115.700 0.015 0.000 2.615 206 S HA 0.503 4.970 4.470 -0.005 0.000 0.268 206 S C 0.290 174.899 174.600 0.015 0.000 1.146 206 S CA -0.983 57.216 58.200 -0.002 0.000 0.818 206 S CB 1.165 64.367 63.200 0.003 0.000 1.111 206 S HN 0.641 nan 8.310 nan 0.000 0.465 207 R N 1.859 122.363 120.500 0.007 0.000 2.189 207 R HA -0.214 4.123 4.340 -0.005 0.000 0.252 207 R C 2.167 178.481 176.300 0.025 0.000 1.134 207 R CA 2.738 58.848 56.100 0.017 0.000 0.954 207 R CB -0.864 29.442 30.300 0.011 0.000 0.890 207 R HN 0.864 nan 8.270 nan 0.000 0.443 208 K N -0.857 119.555 120.400 0.020 0.000 2.280 208 K HA -0.082 4.235 4.320 -0.005 0.000 0.202 208 K C 1.465 178.079 176.600 0.023 0.000 1.047 208 K CA 1.754 58.052 56.287 0.018 0.000 0.942 208 K CB -0.301 32.208 32.500 0.015 0.000 0.739 208 K HN 0.359 nan 8.250 nan 0.000 0.457 209 T N -0.883 113.695 114.554 0.040 0.000 3.118 209 T HA -0.005 4.341 4.350 -0.005 0.000 0.260 209 T C 1.694 176.427 174.700 0.054 0.000 1.139 209 T CA 0.167 62.299 62.100 0.053 0.000 1.085 209 T CB -0.220 68.701 68.868 0.088 0.000 0.934 209 T HN 0.159 nan 8.240 nan 0.000 0.518 210 I N 1.933 122.539 120.570 0.059 0.000 2.399 210 I HA -0.063 4.104 4.170 -0.005 0.000 0.254 210 I C 2.206 178.276 176.117 -0.078 0.000 1.146 210 I CA 0.845 62.172 61.300 0.046 0.000 1.412 210 I CB -0.604 37.430 38.000 0.056 0.000 1.076 210 I HN 0.328 nan 8.210 nan 0.000 0.432 211 S N -1.019 114.647 115.700 -0.056 0.000 2.540 211 S HA 0.179 4.646 4.470 -0.005 0.000 0.218 211 S C 1.032 175.581 174.600 -0.085 0.000 0.977 211 S CA 0.071 58.224 58.200 -0.078 0.000 0.918 211 S CB -0.436 62.740 63.200 -0.040 0.000 0.806 211 S HN 0.521 nan 8.310 nan 0.000 0.496 212 S N 1.089 116.745 115.700 -0.074 0.000 2.558 212 S HA 0.067 4.534 4.470 -0.005 0.000 0.288 212 S C 1.003 175.550 174.600 -0.089 0.000 1.318 212 S CA 0.012 58.180 58.200 -0.052 0.000 1.056 212 S CB 0.874 64.069 63.200 -0.009 0.000 0.853 212 S HN 0.545 nan 8.310 nan 0.000 0.505 213 E N 1.548 121.715 120.200 -0.055 0.000 2.230 213 E HA -0.005 4.341 4.350 -0.005 0.000 0.192 213 E C 0.630 177.200 176.600 -0.051 0.000 0.987 213 E CA 1.527 57.892 56.400 -0.058 0.000 0.841 213 E CB 0.212 29.891 29.700 -0.034 0.000 0.783 213 E HN 0.874 nan 8.360 nan 0.000 0.481 214 D N -2.068 118.315 120.400 -0.029 0.000 2.453 214 D HA 0.048 4.685 4.640 -0.005 0.000 0.256 214 D C 0.097 176.360 176.300 -0.062 0.000 1.152 214 D CA -0.289 53.694 54.000 -0.029 0.000 0.818 214 D CB -0.153 40.655 40.800 0.014 0.000 1.259 214 D HN -0.120 nan 8.370 nan 0.000 0.531 215 E N 1.798 121.993 120.200 -0.008 0.000 2.371 215 E HA 0.262 4.609 4.350 -0.005 0.000 0.257 215 E C -2.175 174.413 176.600 -0.020 0.000 1.134 215 E CA -1.721 54.673 56.400 -0.010 0.000 0.919 215 E CB 0.252 30.008 29.700 0.094 0.000 1.025 215 E HN 0.155 nan 8.360 nan 0.000 0.438 216 P HA 0.153 nan 4.420 nan 0.000 0.275 216 P C -0.796 176.598 177.300 0.157 0.000 1.227 216 P CA -0.117 62.976 63.100 -0.012 0.000 0.781 216 P CB 0.179 31.800 31.700 -0.132 0.000 0.906 217 F N -0.118 119.795 119.950 -0.061 0.000 2.532 217 F HA 0.615 5.143 4.527 0.002 0.000 0.321 217 F C -0.391 175.393 175.800 -0.027 0.000 1.089 217 F CA -1.927 56.055 58.000 -0.030 0.000 0.926 217 F CB 0.767 39.760 39.000 -0.011 0.000 1.168 217 F HN 0.152 nan 8.300 nan 0.000 0.459 218 N N 2.123 120.823 118.700 0.001 0.000 2.421 218 N HA 0.403 5.139 4.740 -0.005 0.000 0.285 218 N C 0.416 175.916 175.510 -0.018 0.000 1.027 218 N CA -0.608 52.386 53.050 -0.094 0.000 0.918 218 N CB 1.303 39.733 38.487 -0.095 0.000 1.152 218 N HN 0.765 nan 8.380 nan 0.000 0.485 219 L N 2.628 123.827 121.223 -0.039 0.000 2.362 219 L HA 0.027 4.364 4.340 -0.005 0.000 0.219 219 L C 1.275 178.090 176.870 -0.092 0.000 1.134 219 L CA 1.229 56.082 54.840 0.023 0.000 0.807 219 L CB -0.142 41.966 42.059 0.082 0.000 0.927 219 L HN 0.598 nan 8.230 nan 0.000 0.447 220 R N -2.119 118.235 120.500 -0.244 0.000 2.696 220 R HA 0.234 4.571 4.340 -0.005 0.000 0.355 220 R C 1.347 177.586 176.300 -0.103 0.000 1.138 220 R CA -0.027 55.843 56.100 -0.383 0.000 1.059 220 R CB 0.227 30.106 30.300 -0.701 0.000 1.380 220 R HN 0.038 nan 8.270 nan 0.000 0.578 221 S N 0.482 116.174 115.700 -0.014 0.000 2.562 221 S HA 0.148 4.615 4.470 -0.005 0.000 0.221 221 S C 0.505 175.139 174.600 0.056 0.000 0.975 221 S CA 0.624 58.834 58.200 0.017 0.000 0.918 221 S CB 0.152 63.373 63.200 0.035 0.000 0.772 221 S HN 0.295 nan 8.310 nan 0.000 0.531 222 R N 0.291 120.854 120.500 0.106 0.000 2.846 222 R HA 0.359 4.696 4.340 -0.005 0.000 0.263 222 R C -1.056 175.357 176.300 0.188 0.000 1.080 222 R CA -0.764 55.404 56.100 0.114 0.000 0.961 222 R CB 0.946 31.299 30.300 0.089 0.000 1.231 222 R HN 0.165 nan 8.270 nan 0.000 0.465 223 N N 2.531 121.298 118.700 0.111 0.000 2.513 223 N HA 0.152 4.888 4.740 -0.005 0.000 0.268 223 N C -2.220 173.279 175.510 -0.018 0.000 1.180 223 N CA -1.064 52.030 53.050 0.074 0.000 0.948 223 N CB 0.566 39.057 38.487 0.008 0.000 1.083 223 N HN 0.265 nan 8.380 nan 0.000 0.455 224 P HA -0.044 nan 4.420 nan 0.000 0.268 224 P C 0.829 177.914 177.300 -0.360 0.000 1.208 224 P CA 0.093 62.817 63.100 -0.627 0.000 0.777 224 P CB 0.625 31.551 31.700 -1.289 0.000 0.875 225 I N -1.646 118.667 120.570 -0.429 0.000 2.676 225 I HA -0.018 4.149 4.170 -0.005 0.000 0.259 225 I C -0.014 175.715 176.117 -0.646 0.000 1.194 225 I CA 0.909 61.858 61.300 -0.584 0.000 1.473 225 I CB -0.628 36.862 38.000 -0.851 0.000 1.096 225 I HN 0.068 nan 8.210 nan 0.000 0.443 226 Y N 0.499 120.573 120.300 -0.377 0.000 2.421 226 Y HA 0.715 5.262 4.550 -0.005 0.000 0.339 226 Y C -0.233 175.615 175.900 -0.087 0.000 0.996 226 Y CA -1.799 56.040 58.100 -0.434 0.000 1.046 226 Y CB 1.695 39.627 38.460 -0.881 0.000 1.226 226 Y HN -0.031 nan 8.280 nan 0.000 0.445 227 S N 3.163 118.961 115.700 0.163 0.000 2.584 227 S HA 0.708 5.174 4.470 -0.005 0.000 0.280 227 S C -1.522 173.148 174.600 0.116 0.000 1.162 227 S CA -0.558 57.707 58.200 0.109 0.000 0.951 227 S CB 0.595 63.759 63.200 -0.060 0.000 1.108 227 S HN 0.959 nan 8.310 nan 0.000 0.464 228 N N 2.754 121.515 118.700 0.101 0.000 3.364 228 N HA 0.388 5.125 4.740 -0.005 0.000 0.294 228 N C -0.062 175.381 175.510 -0.113 0.000 1.562 228 N CA -0.717 52.352 53.050 0.032 0.000 0.862 228 N CB -0.398 38.167 38.487 0.131 0.000 1.691 228 N HN 0.318 nan 8.380 nan 0.000 0.572 229 N N -1.097 117.434 118.700 -0.280 0.000 2.430 229 N HA 0.047 4.784 4.740 -0.005 0.000 0.186 229 N C 0.082 175.194 175.510 -0.663 0.000 1.032 229 N CA 1.171 53.896 53.050 -0.542 0.000 0.893 229 N CB -0.364 37.632 38.487 -0.817 0.000 0.957 229 N HN 0.442 nan 8.380 nan 0.000 0.442 230 F N -1.610 118.302 119.950 -0.062 0.000 2.653 230 F HA 0.446 4.969 4.527 -0.006 0.000 0.288 230 F C 1.415 176.993 175.800 -0.370 0.000 1.121 230 F CA 0.048 57.979 58.000 -0.114 0.000 1.384 230 F CB 0.202 39.207 39.000 0.009 0.000 1.115 230 F HN -0.117 nan 8.300 nan 0.000 0.599 231 G N -0.212 108.264 108.800 -0.540 0.000 2.608 231 G HA2 0.569 4.526 3.960 -0.005 0.000 0.291 231 G HA3 0.569 4.526 3.960 -0.005 0.000 0.291 231 G C -1.710 172.679 174.900 -0.852 0.000 1.425 231 G CA -0.921 43.453 45.100 -1.209 0.000 0.787 231 G HN -0.132 nan 8.290 nan 0.000 0.484 232 K N -0.348 119.731 120.400 -0.534 0.000 2.427 232 K HA 0.534 4.851 4.320 -0.005 0.000 0.252 232 K C -2.036 174.598 176.600 0.056 0.000 0.931 232 K CA -0.669 55.525 56.287 -0.154 0.000 0.793 232 K CB 2.852 35.269 32.500 -0.138 0.000 1.211 232 K HN 0.295 nan 8.250 nan 0.000 0.426 233 F N 3.959 123.840 119.950 -0.114 0.000 2.500 233 F HA 0.439 4.965 4.527 -0.002 0.000 0.349 233 F C -1.469 174.107 175.800 -0.374 0.000 1.127 233 F CA -0.944 57.018 58.000 -0.063 0.000 0.998 233 F CB 0.514 39.602 39.000 0.147 0.000 1.237 233 F HN 0.353 nan 8.300 nan 0.000 0.439 234 F N 3.603 123.559 119.950 0.011 0.000 2.422 234 F HA 0.567 5.094 4.527 0.000 0.000 0.333 234 F C -0.075 175.723 175.800 -0.003 0.000 1.095 234 F CA -0.688 57.315 58.000 0.004 0.000 1.038 234 F CB 1.724 40.710 39.000 -0.024 0.000 1.156 234 F HN 0.408 nan 8.300 nan 0.000 0.483 235 E N 3.053 123.368 120.200 0.191 0.000 2.347 235 E HA 0.424 4.771 4.350 -0.005 0.000 0.285 235 E C -2.035 174.620 176.600 0.092 0.000 0.925 235 E CA -0.606 55.858 56.400 0.107 0.000 0.779 235 E CB 1.609 31.326 29.700 0.028 0.000 1.233 235 E HN 0.420 nan 8.360 nan 0.000 0.414 236 I N 3.704 124.363 120.570 0.149 0.000 2.378 236 I HA 0.304 4.471 4.170 -0.005 0.000 0.291 236 I C 0.589 176.812 176.117 0.177 0.000 0.992 236 I CA -0.470 60.931 61.300 0.169 0.000 1.154 236 I CB 1.031 39.202 38.000 0.284 0.000 1.315 236 I HN 0.680 nan 8.210 nan 0.000 0.448 237 T N 2.841 117.464 114.554 0.115 0.000 2.948 237 T HA 0.494 4.841 4.350 -0.005 0.000 0.285 237 T C -2.138 172.625 174.700 0.106 0.000 1.019 237 T CA -1.921 60.264 62.100 0.141 0.000 1.013 237 T CB 2.028 70.943 68.868 0.079 0.000 1.117 237 T HN 0.212 nan 8.240 nan 0.000 0.533 238 P HA -0.060 nan 4.420 nan 0.000 0.216 238 P C 1.215 178.532 177.300 0.028 0.000 1.150 238 P CA 0.983 64.124 63.100 0.067 0.000 0.837 238 P CB 0.046 31.797 31.700 0.084 0.000 0.786 239 E N -0.298 119.923 120.200 0.035 0.000 2.118 239 E HA -0.192 4.154 4.350 -0.005 0.000 0.195 239 E C 1.770 178.367 176.600 -0.004 0.000 0.992 239 E CA 1.501 57.910 56.400 0.015 0.000 0.804 239 E CB -0.513 29.199 29.700 0.019 0.000 0.741 239 E HN 0.246 nan 8.360 nan 0.000 0.458 240 K N -0.142 120.253 120.400 -0.007 0.000 2.128 240 K HA 0.075 4.391 4.320 -0.005 0.000 0.202 240 K C 0.738 177.291 176.600 -0.078 0.000 1.050 240 K CA 0.396 56.667 56.287 -0.028 0.000 0.966 240 K CB 0.200 32.695 32.500 -0.008 0.000 0.759 240 K HN -0.029 nan 8.250 nan 0.000 0.454 241 N N 0.627 119.255 118.700 -0.119 0.000 2.400 241 N HA 0.116 4.852 4.740 -0.005 0.000 0.288 241 N C -2.236 173.152 175.510 -0.203 0.000 1.024 241 N CA -1.974 50.921 53.050 -0.258 0.000 0.894 241 N CB 1.625 39.788 38.487 -0.539 0.000 1.173 241 N HN -0.192 nan 8.380 nan 0.000 0.487 242 P HA -0.115 nan 4.420 nan 0.000 0.217 242 P C 0.831 178.063 177.300 -0.114 0.000 1.150 242 P CA 1.301 64.326 63.100 -0.124 0.000 0.832 242 P CB 0.656 32.295 31.700 -0.103 0.000 0.787 243 Q N -0.710 118.988 119.800 -0.170 0.000 2.046 243 Q HA -0.100 4.237 4.340 -0.005 0.000 0.200 243 Q C 2.237 178.220 176.000 -0.030 0.000 0.975 243 Q CA 1.043 56.794 55.803 -0.086 0.000 0.836 243 Q CB -0.708 27.991 28.738 -0.064 0.000 0.896 243 Q HN 0.083 nan 8.270 nan 0.000 0.428 244 L N 0.592 121.779 121.223 -0.060 0.000 2.127 244 L HA -0.183 4.153 4.340 -0.005 0.000 0.211 244 L C 2.257 179.150 176.870 0.037 0.000 1.089 244 L CA 1.683 56.549 54.840 0.044 0.000 0.757 244 L CB -0.496 41.596 42.059 0.054 0.000 0.899 244 L HN 0.130 nan 8.230 nan 0.000 0.434 245 R N -0.747 119.750 120.500 -0.004 0.000 2.115 245 R HA -0.127 4.210 4.340 -0.005 0.000 0.226 245 R C 1.706 178.016 176.300 0.016 0.000 1.100 245 R CA 1.098 57.204 56.100 0.009 0.000 0.980 245 R CB -0.019 30.275 30.300 -0.011 0.000 0.875 245 R HN 0.301 nan 8.270 nan 0.000 0.445 246 D N 0.463 120.867 120.400 0.007 0.000 2.178 246 D HA -0.127 4.510 4.640 -0.005 0.000 0.201 246 D C 1.559 177.876 176.300 0.028 0.000 0.980 246 D CA 1.130 55.135 54.000 0.009 0.000 0.842 246 D CB 0.122 40.921 40.800 -0.001 0.000 0.948 246 D HN 0.302 nan 8.370 nan 0.000 0.472 247 L N -0.310 120.943 121.223 0.050 0.000 2.585 247 L HA 0.096 4.433 4.340 -0.005 0.000 0.226 247 L C 0.092 177.012 176.870 0.084 0.000 1.113 247 L CA -0.169 54.718 54.840 0.080 0.000 0.876 247 L CB 0.057 42.182 42.059 0.110 0.000 1.072 247 L HN -0.130 nan 8.230 nan 0.000 0.468 248 D N 1.585 122.025 120.400 0.065 0.000 2.812 248 D HA -0.214 4.423 4.640 -0.005 0.000 0.237 248 D C -0.625 175.704 176.300 0.047 0.000 1.162 248 D CA 0.703 54.739 54.000 0.060 0.000 0.740 248 D CB -0.894 39.940 40.800 0.055 0.000 1.000 248 D HN 0.262 nan 8.370 nan 0.000 0.416 249 I N 1.215 121.824 120.570 0.064 0.000 2.827 249 I HA 0.515 4.682 4.170 -0.005 0.000 0.298 249 I C 0.228 176.423 176.117 0.131 0.000 1.235 249 I CA -1.305 60.009 61.300 0.023 0.000 1.021 249 I CB 1.737 39.772 38.000 0.057 0.000 1.259 249 I HN 0.101 nan 8.210 nan 0.000 0.427 250 F N 3.953 123.965 119.950 0.103 0.000 2.575 250 F HA 0.883 5.406 4.527 -0.007 0.000 0.330 250 F C -1.592 174.261 175.800 0.088 0.000 1.056 250 F CA -0.954 57.110 58.000 0.106 0.000 0.964 250 F CB 1.326 40.387 39.000 0.102 0.000 1.258 250 F HN 0.120 nan 8.300 nan 0.000 0.484 251 L N 1.984 123.529 121.223 0.537 0.000 2.381 251 L HA 0.671 5.008 4.340 -0.005 0.000 0.268 251 L C -1.056 175.951 176.870 0.228 0.000 0.997 251 L CA -0.773 54.215 54.840 0.247 0.000 0.818 251 L CB 2.554 44.684 42.059 0.119 0.000 1.310 251 L HN 0.973 nan 8.230 nan 0.000 0.416 252 S N 0.192 115.926 115.700 0.056 0.000 2.541 252 S HA 0.610 5.077 4.470 -0.005 0.000 0.271 252 S C -1.021 173.461 174.600 -0.197 0.000 1.133 252 S CA -0.774 57.408 58.200 -0.029 0.000 0.876 252 S CB 2.009 65.199 63.200 -0.017 0.000 1.105 252 S HN 0.455 nan 8.310 nan 0.000 0.470 253 S N 0.993 116.583 115.700 -0.185 0.000 2.561 253 S HA 0.759 5.225 4.470 -0.005 0.000 0.303 253 S C -0.912 173.533 174.600 -0.260 0.000 1.110 253 S CA -0.512 57.563 58.200 -0.208 0.000 1.034 253 S CB 0.956 64.124 63.200 -0.054 0.000 1.010 253 S HN 1.745 nan 8.310 nan 0.000 0.482 254 V N 2.824 122.407 119.914 -0.552 0.000 2.760 254 V HA 0.726 4.842 4.120 -0.005 0.000 0.309 254 V C -1.737 174.094 176.094 -0.437 0.000 1.077 254 V CA -0.723 61.249 62.300 -0.547 0.000 0.910 254 V CB 2.139 33.427 31.823 -0.892 0.000 1.008 254 V HN 0.785 nan 8.190 nan 0.000 0.424 255 D N 5.441 125.720 120.400 -0.202 0.000 2.192 255 D HA 0.675 5.312 4.640 -0.005 0.000 0.246 255 D C -0.522 175.634 176.300 -0.239 0.000 1.042 255 D CA 0.149 54.052 54.000 -0.161 0.000 0.847 255 D CB 2.239 42.994 40.800 -0.074 0.000 1.186 255 D HN 0.688 nan 8.370 nan 0.000 0.461 256 I N 1.659 122.151 120.570 -0.130 0.000 2.499 256 I HA 0.194 4.361 4.170 -0.005 0.000 0.288 256 I C 0.049 176.151 176.117 -0.024 0.000 1.048 256 I CA -0.744 60.493 61.300 -0.106 0.000 1.062 256 I CB 1.743 39.801 38.000 0.097 0.000 1.238 256 I HN 0.055 nan 8.210 nan 0.000 0.426 257 N N 4.837 123.526 118.700 -0.019 0.000 2.482 257 N HA 0.070 4.807 4.740 -0.005 0.000 0.260 257 N C -0.139 175.414 175.510 0.072 0.000 1.236 257 N CA -0.499 52.572 53.050 0.036 0.000 0.938 257 N CB 0.828 39.354 38.487 0.065 0.000 1.128 257 N HN 0.599 nan 8.380 nan 0.000 0.448 258 E N 0.551 120.790 120.200 0.065 0.000 2.465 258 E HA -0.042 4.305 4.350 -0.005 0.000 0.260 258 E C 0.812 177.457 176.600 0.075 0.000 0.980 258 E CA 0.521 56.961 56.400 0.066 0.000 0.927 258 E CB 0.055 29.788 29.700 0.055 0.000 0.934 258 E HN 0.792 nan 8.360 nan 0.000 0.459 259 G N 2.190 111.028 108.800 0.064 0.000 2.176 259 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.253 259 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.253 259 G C 0.055 174.973 174.900 0.029 0.000 0.979 259 G CA 0.132 45.261 45.100 0.049 0.000 0.641 259 G HN 0.877 nan 8.290 nan 0.000 0.530 260 A N -0.454 122.399 122.820 0.056 0.000 2.350 260 A HA 1.032 5.349 4.320 -0.005 0.000 0.318 260 A C -0.114 177.520 177.584 0.084 0.000 1.132 260 A CA -0.240 51.814 52.037 0.028 0.000 0.811 260 A CB 1.367 20.438 19.000 0.119 0.000 1.313 260 A HN 1.779 nan 8.150 nan 0.000 0.454 261 L N -0.875 120.406 121.223 0.097 0.000 2.393 261 L HA 0.847 5.184 4.340 -0.005 0.000 0.260 261 L C -1.240 175.783 176.870 0.255 0.000 1.002 261 L CA -1.011 53.924 54.840 0.159 0.000 0.818 261 L CB 1.816 43.921 42.059 0.077 0.000 1.369 261 L HN 0.588 nan 8.230 nan 0.000 0.412 262 L N 3.356 124.752 121.223 0.288 0.000 2.283 262 L HA 0.443 4.780 4.340 -0.005 0.000 0.287 262 L C -0.042 176.869 176.870 0.069 0.000 1.073 262 L CA 0.000 54.953 54.840 0.187 0.000 0.822 262 L CB 0.467 42.694 42.059 0.280 0.000 1.186 262 L HN 0.634 nan 8.230 nan 0.000 0.436 263 L N 6.352 127.594 121.223 0.030 0.000 2.586 263 L HA -0.062 4.275 4.340 -0.005 0.000 0.307 263 L C -1.769 175.180 176.870 0.132 0.000 1.274 263 L CA -0.926 53.961 54.840 0.078 0.000 0.857 263 L CB -0.284 41.828 42.059 0.088 0.000 1.099 263 L HN 0.531 nan 8.230 nan 0.000 0.525 264 P HA 0.056 nan 4.420 nan 0.000 0.268 264 P C -0.979 176.340 177.300 0.032 0.000 1.204 264 P CA 0.548 63.677 63.100 0.048 0.000 0.768 264 P CB 0.516 32.241 31.700 0.042 0.000 0.842 265 H N 0.826 119.714 119.070 -0.305 0.000 2.917 265 H HA 0.554 5.106 4.556 -0.006 0.000 0.299 265 H C -1.571 173.684 175.328 -0.122 0.000 1.418 265 H CA -0.957 54.817 56.048 -0.457 0.000 1.138 265 H CB 0.388 29.414 29.762 -1.228 0.000 1.830 265 H HN 0.359 nan 8.280 nan 0.000 0.514 266 F N -0.211 119.585 119.950 -0.257 0.000 2.626 266 F HA 0.572 5.095 4.527 -0.006 0.000 0.311 266 F C -1.363 174.443 175.800 0.009 0.000 1.088 266 F CA -1.096 56.846 58.000 -0.098 0.000 0.949 266 F CB 1.661 40.658 39.000 -0.006 0.000 1.322 266 F HN 0.361 nan 8.300 nan 0.000 0.461 267 N N 1.372 120.267 118.700 0.326 0.000 2.438 267 N HA 0.151 4.888 4.740 -0.005 0.000 0.282 267 N C 0.743 176.472 175.510 0.365 0.000 1.037 267 N CA 0.317 53.526 53.050 0.266 0.000 0.942 267 N CB 2.036 40.701 38.487 0.296 0.000 1.136 267 N HN 0.908 nan 8.380 nan 0.000 0.481 268 S N 2.887 118.756 115.700 0.280 0.000 2.359 268 S HA -0.202 4.265 4.470 -0.005 0.000 0.224 268 S C 1.152 175.877 174.600 0.209 0.000 1.035 268 S CA 1.219 59.596 58.200 0.295 0.000 1.018 268 S CB -0.071 63.249 63.200 0.200 0.000 0.876 268 S HN 0.792 nan 8.310 nan 0.000 0.448 269 K N 0.010 120.512 120.400 0.170 0.000 2.529 269 K HA 0.560 4.877 4.320 -0.005 0.000 0.215 269 K C 0.244 176.897 176.600 0.088 0.000 1.286 269 K CA 0.203 56.560 56.287 0.118 0.000 0.997 269 K CB 0.549 33.109 32.500 0.100 0.000 1.063 269 K HN 0.322 nan 8.250 nan 0.000 0.590 270 A N 2.361 125.255 122.820 0.123 0.000 2.328 270 A HA 0.494 4.811 4.320 -0.005 0.000 0.284 270 A C -0.137 177.430 177.584 -0.028 0.000 1.160 270 A CA -0.679 51.389 52.037 0.051 0.000 0.818 270 A CB -0.037 19.047 19.000 0.140 0.000 1.087 270 A HN 0.329 nan 8.150 nan 0.000 0.504 271 I N 3.392 123.883 120.570 -0.133 0.000 2.379 271 I HA 0.147 4.314 4.170 -0.005 0.000 0.290 271 I C -0.385 175.581 176.117 -0.251 0.000 1.063 271 I CA -0.217 60.961 61.300 -0.204 0.000 1.351 271 I CB 0.998 38.853 38.000 -0.242 0.000 1.410 271 I HN 0.254 nan 8.210 nan 0.000 0.505 272 V N 8.183 127.974 119.914 -0.205 0.000 2.407 272 V HA 0.341 4.457 4.120 -0.005 0.000 0.278 272 V C 0.292 176.279 176.094 -0.179 0.000 1.037 272 V CA -0.400 61.801 62.300 -0.164 0.000 0.900 272 V CB 1.613 33.433 31.823 -0.006 0.000 0.983 272 V HN 0.471 nan 8.190 nan 0.000 0.459 273 I N 6.648 127.143 120.570 -0.125 0.000 2.312 273 I HA 0.363 4.530 4.170 -0.005 0.000 0.290 273 I C -0.616 175.567 176.117 0.110 0.000 1.008 273 I CA -0.529 60.727 61.300 -0.074 0.000 1.226 273 I CB 1.411 39.338 38.000 -0.123 0.000 1.371 273 I HN 0.450 nan 8.210 nan 0.000 0.468 274 L N 8.838 130.113 121.223 0.088 0.000 2.341 274 L HA 0.800 5.136 4.340 -0.005 0.000 0.278 274 L C -0.904 176.063 176.870 0.162 0.000 1.005 274 L CA -0.674 54.218 54.840 0.086 0.000 0.818 274 L CB 1.761 43.733 42.059 -0.146 0.000 1.259 274 L HN 0.361 nan 8.230 nan 0.000 0.418 275 V N 5.267 125.310 119.914 0.215 0.000 2.588 275 V HA 0.593 4.710 4.120 -0.005 0.000 0.304 275 V C -0.406 175.848 176.094 0.266 0.000 1.042 275 V CA -0.653 61.803 62.300 0.260 0.000 0.877 275 V CB 1.718 33.722 31.823 0.303 0.000 0.996 275 V HN 0.738 nan 8.190 nan 0.000 0.425 276 I N 5.721 126.447 120.570 0.260 0.000 2.533 276 I HA 0.174 4.341 4.170 -0.005 0.000 0.284 276 I C 1.409 177.660 176.117 0.225 0.000 1.109 276 I CA 0.648 62.105 61.300 0.261 0.000 1.412 276 I CB 0.330 38.468 38.000 0.230 0.000 1.396 276 I HN 0.975 nan 8.210 nan 0.000 0.543 277 N N 4.853 123.681 118.700 0.214 0.000 2.415 277 N HA 0.010 4.746 4.740 -0.005 0.000 0.174 277 N C 0.322 175.915 175.510 0.138 0.000 1.048 277 N CA 0.262 53.414 53.050 0.170 0.000 0.895 277 N CB 1.152 39.739 38.487 0.166 0.000 1.036 277 N HN 0.771 nan 8.380 nan 0.000 0.449 278 E N -0.440 119.845 120.200 0.141 0.000 2.400 278 E HA 0.389 4.736 4.350 -0.005 0.000 0.285 278 E C -0.834 175.836 176.600 0.117 0.000 1.005 278 E CA 0.041 56.508 56.400 0.112 0.000 0.816 278 E CB 1.613 31.367 29.700 0.090 0.000 1.220 278 E HN 0.259 nan 8.360 nan 0.000 0.426 279 G N 2.764 111.625 108.800 0.101 0.000 2.548 279 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.208 279 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.208 279 G C -1.411 173.553 174.900 0.108 0.000 1.308 279 G CA -0.140 45.020 45.100 0.099 0.000 0.924 279 G HN 0.654 nan 8.290 nan 0.000 0.540 280 D N -0.440 120.022 120.400 0.103 0.000 2.661 280 D HA 0.857 5.494 4.640 -0.005 0.000 0.228 280 D C 0.162 176.520 176.300 0.096 0.000 1.210 280 D CA 0.737 54.795 54.000 0.097 0.000 0.826 280 D CB 1.874 42.721 40.800 0.078 0.000 1.542 280 D HN 1.461 nan 8.370 nan 0.000 0.447 281 A N 1.250 124.119 122.820 0.082 0.000 2.586 281 A HA 0.696 5.013 4.320 -0.005 0.000 0.290 281 A C -1.658 175.942 177.584 0.027 0.000 1.086 281 A CA -0.875 51.206 52.037 0.073 0.000 0.665 281 A CB 1.242 20.310 19.000 0.114 0.000 1.279 281 A HN 0.561 nan 8.150 nan 0.000 0.423 282 N N -0.087 118.626 118.700 0.022 0.000 2.372 282 N HA 0.614 5.351 4.740 -0.005 0.000 0.285 282 N C -1.294 174.198 175.510 -0.029 0.000 1.008 282 N CA -0.299 52.744 53.050 -0.012 0.000 0.880 282 N CB 2.214 40.707 38.487 0.009 0.000 1.239 282 N HN 0.612 nan 8.380 nan 0.000 0.484 283 I N 1.272 121.779 120.570 -0.105 0.000 2.465 283 I HA 0.278 4.445 4.170 -0.005 0.000 0.291 283 I C -0.952 175.107 176.117 -0.096 0.000 1.014 283 I CA -0.518 60.688 61.300 -0.156 0.000 1.093 283 I CB 1.175 38.891 38.000 -0.474 0.000 1.267 283 I HN 0.465 nan 8.210 nan 0.000 0.431 284 E N 7.843 128.051 120.200 0.014 0.000 2.155 284 E HA 0.396 4.743 4.350 -0.005 0.000 0.264 284 E C -1.263 175.438 176.600 0.168 0.000 0.886 284 E CA -0.614 55.842 56.400 0.093 0.000 0.752 284 E CB 2.521 32.271 29.700 0.084 0.000 1.133 284 E HN 0.473 nan 8.360 nan 0.000 0.414 285 L N 3.351 124.728 121.223 0.257 0.000 2.334 285 L HA 0.596 4.933 4.340 -0.005 0.000 0.272 285 L C -1.068 176.000 176.870 0.330 0.000 1.020 285 L CA -0.924 54.108 54.840 0.319 0.000 0.812 285 L CB 1.818 44.122 42.059 0.409 0.000 1.264 285 L HN 0.314 nan 8.230 nan 0.000 0.439 286 V N 3.177 123.247 119.914 0.261 0.000 2.483 286 V HA 0.700 4.817 4.120 -0.005 0.000 0.297 286 V C 0.389 176.516 176.094 0.056 0.000 1.027 286 V CA -0.381 62.022 62.300 0.172 0.000 0.855 286 V CB 1.472 33.337 31.823 0.069 0.000 0.995 286 V HN 0.949 nan 8.190 nan 0.000 0.424 287 G N 4.267 113.140 108.800 0.122 0.000 2.788 287 G HA2 0.753 4.709 3.960 -0.005 0.000 0.293 287 G HA3 0.753 4.709 3.960 -0.005 0.000 0.293 287 G C -1.240 173.612 174.900 -0.081 0.000 1.305 287 G CA -0.625 44.411 45.100 -0.106 0.000 1.005 287 G HN 0.414 nan 8.290 nan 0.000 0.496 288 I N 1.288 121.790 120.570 -0.113 0.000 2.464 288 I HA 0.281 4.448 4.170 -0.005 0.000 0.277 288 I C 0.564 176.690 176.117 0.015 0.000 1.040 288 I CA -0.949 60.315 61.300 -0.060 0.000 1.153 288 I CB 0.670 38.608 38.000 -0.102 0.000 1.274 288 I HN 0.483 nan 8.210 nan 0.000 0.469 303 E N 1.551 121.739 120.200 -0.021 0.000 2.299 303 E HA 0.233 4.579 4.350 -0.005 0.000 0.272 303 E C 0.495 177.079 176.600 -0.027 0.000 1.043 303 E CA -0.188 56.200 56.400 -0.021 0.000 0.895 303 E CB 1.729 31.418 29.700 -0.017 0.000 1.011 303 E HN 0.218 nan 8.360 nan 0.000 0.432 304 V N 1.687 121.583 119.914 -0.030 0.000 2.599 304 V HA 0.036 4.152 4.120 -0.005 0.000 0.300 304 V C -0.054 176.016 176.094 -0.040 0.000 1.034 304 V CA -0.464 61.816 62.300 -0.034 0.000 1.115 304 V CB 0.836 32.645 31.823 -0.024 0.000 0.934 304 V HN 0.595 nan 8.190 nan 0.000 0.485 305 Q N 4.450 124.224 119.800 -0.043 0.000 2.293 305 Q HA 0.505 4.842 4.340 -0.005 0.000 0.261 305 Q C -0.552 175.369 176.000 -0.131 0.000 0.960 305 Q CA -0.398 55.333 55.803 -0.121 0.000 0.882 305 Q CB 1.631 30.291 28.738 -0.131 0.000 1.275 305 Q HN 0.846 nan 8.270 nan 0.000 0.445 306 R N 3.409 123.791 120.500 -0.197 0.000 2.265 306 R HA 0.377 4.714 4.340 -0.005 0.000 0.328 306 R C -1.081 175.136 176.300 -0.138 0.000 0.969 306 R CA -0.412 55.642 56.100 -0.076 0.000 0.832 306 R CB 0.964 31.250 30.300 -0.023 0.000 1.139 306 R HN 0.579 nan 8.270 nan 0.000 0.457 307 Y N 2.308 122.728 120.300 0.200 0.000 2.328 307 Y HA 0.461 5.008 4.550 -0.005 0.000 0.337 307 Y C 0.349 176.410 175.900 0.268 0.000 0.966 307 Y CA -0.690 57.577 58.100 0.279 0.000 1.136 307 Y CB 1.556 40.284 38.460 0.446 0.000 1.170 307 Y HN 0.293 nan 8.280 nan 0.000 0.470 308 R N 1.937 122.645 120.500 0.346 0.000 2.808 308 R HA 0.971 5.308 4.340 -0.005 0.000 0.272 308 R C -1.361 175.043 176.300 0.172 0.000 0.995 308 R CA -1.336 54.897 56.100 0.222 0.000 0.917 308 R CB 2.465 32.838 30.300 0.122 0.000 1.217 308 R HN 0.692 nan 8.270 nan 0.000 0.471 309 A N 0.926 123.766 122.820 0.034 0.000 2.601 309 A HA 0.397 4.714 4.320 -0.005 0.000 0.291 309 A C -1.693 175.767 177.584 -0.208 0.000 1.075 309 A CA -0.820 51.128 52.037 -0.148 0.000 0.671 309 A CB 1.743 20.515 19.000 -0.379 0.000 1.277 309 A HN 0.678 nan 8.150 nan 0.000 0.417 310 E N 1.262 121.313 120.200 -0.248 0.000 2.073 310 E HA 0.479 4.825 4.350 -0.005 0.000 0.269 310 E C -1.051 175.461 176.600 -0.146 0.000 0.917 310 E CA -0.324 56.001 56.400 -0.125 0.000 0.757 310 E CB 1.225 30.909 29.700 -0.028 0.000 1.111 310 E HN 0.512 nan 8.360 nan 0.000 0.410 311 L N 2.150 123.325 121.223 -0.080 0.000 2.357 311 L HA 0.445 4.782 4.340 -0.005 0.000 0.273 311 L C 0.540 177.482 176.870 0.119 0.000 1.080 311 L CA -0.381 54.485 54.840 0.043 0.000 0.803 311 L CB 1.004 43.095 42.059 0.054 0.000 1.174 311 L HN 0.501 nan 8.230 nan 0.000 0.443 312 S N -0.314 115.498 115.700 0.188 0.000 2.720 312 S HA 0.326 4.793 4.470 -0.005 0.000 0.287 312 S C -0.752 173.956 174.600 0.180 0.000 1.168 312 S CA -1.052 57.247 58.200 0.165 0.000 0.832 312 S CB 1.448 64.739 63.200 0.151 0.000 1.166 312 S HN 0.638 nan 8.310 nan 0.000 0.493 313 E N 0.386 120.672 120.200 0.143 0.000 2.652 313 E HA 0.001 4.348 4.350 -0.005 0.000 0.255 313 E C -0.531 176.149 176.600 0.133 0.000 0.952 313 E CA 1.063 57.541 56.400 0.130 0.000 0.947 313 E CB -0.122 29.633 29.700 0.091 0.000 0.912 313 E HN 0.601 nan 8.360 nan 0.000 0.489 314 D N 1.955 122.443 120.400 0.146 0.000 2.911 314 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 314 D C -0.811 175.656 176.300 0.279 0.000 1.041 314 D CA 1.212 55.297 54.000 0.140 0.000 1.013 314 D CB -0.888 39.907 40.800 -0.008 0.000 1.093 314 D HN 0.487 nan 8.370 nan 0.000 0.431 315 D N -0.235 120.351 120.400 0.310 0.000 2.362 315 D HA 0.397 5.033 4.640 -0.005 0.000 0.242 315 D C 0.394 176.941 176.300 0.412 0.000 1.132 315 D CA 0.013 54.260 54.000 0.411 0.000 0.907 315 D CB 1.200 42.295 40.800 0.490 0.000 1.195 315 D HN -0.113 nan 8.370 nan 0.000 0.429 316 V N 2.219 122.401 119.914 0.447 0.000 2.604 316 V HA 0.527 4.644 4.120 -0.005 0.000 0.305 316 V C -0.828 175.575 176.094 0.515 0.000 1.043 316 V CA -0.862 61.658 62.300 0.366 0.000 0.888 316 V CB 1.715 33.629 31.823 0.152 0.000 0.995 316 V HN 0.390 nan 8.190 nan 0.000 0.429 317 F N 4.354 124.453 119.950 0.248 0.000 2.574 317 F HA 0.752 5.275 4.527 -0.007 0.000 0.313 317 F C -0.685 175.160 175.800 0.074 0.000 1.130 317 F CA -0.756 57.401 58.000 0.262 0.000 0.936 317 F CB 2.008 41.105 39.000 0.162 0.000 1.219 317 F HN 0.407 nan 8.300 nan 0.000 0.445 318 V N 6.837 126.670 119.914 -0.136 0.000 2.581 318 V HA 0.711 4.827 4.120 -0.005 0.000 0.303 318 V C -1.142 174.774 176.094 -0.296 0.000 1.041 318 V CA -0.503 61.698 62.300 -0.166 0.000 0.907 318 V CB 1.724 33.405 31.823 -0.237 0.000 0.994 318 V HN 0.674 nan 8.190 nan 0.000 0.442 319 I N 7.482 127.862 120.570 -0.318 0.000 2.405 319 I HA 0.466 4.633 4.170 -0.005 0.000 0.280 319 I C -2.316 173.510 176.117 -0.485 0.000 1.027 319 I CA -1.941 59.085 61.300 -0.457 0.000 1.161 319 I CB 1.767 39.384 38.000 -0.638 0.000 1.300 319 I HN 0.527 nan 8.210 nan 0.000 0.463 320 P HA 0.031 nan 4.420 nan 0.000 0.269 320 P C -0.231 176.825 177.300 -0.406 0.000 1.217 320 P CA -0.194 62.464 63.100 -0.737 0.000 0.783 320 P CB 0.549 31.356 31.700 -1.489 0.000 0.898 321 A N 2.711 125.410 122.820 -0.201 0.000 2.520 321 A HA 0.361 4.678 4.320 -0.005 0.000 0.235 321 A C 1.364 179.037 177.584 0.149 0.000 1.065 321 A CA 0.650 52.691 52.037 0.007 0.000 0.764 321 A CB -1.337 17.678 19.000 0.026 0.000 1.002 321 A HN 0.787 nan 8.150 nan 0.000 0.502 322 A N 0.255 123.206 122.820 0.217 0.000 3.413 322 A HA -0.203 4.114 4.320 -0.005 0.000 0.268 322 A C 0.117 177.754 177.584 0.088 0.000 1.128 322 A CA 1.630 53.745 52.037 0.131 0.000 1.062 322 A CB -2.660 16.354 19.000 0.023 0.000 1.121 322 A HN 1.259 nan 8.150 nan 0.000 0.895 323 Y N 0.323 120.589 120.300 -0.056 0.000 2.404 323 Y HA 0.459 5.006 4.550 -0.005 0.000 0.344 323 Y C -2.049 173.889 175.900 0.063 0.000 0.995 323 Y CA -2.176 55.887 58.100 -0.063 0.000 1.201 323 Y CB 0.215 38.589 38.460 -0.145 0.000 1.151 323 Y HN 0.162 nan 8.280 nan 0.000 0.517 324 P HA 0.144 nan 4.420 nan 0.000 0.271 324 P C -0.877 176.583 177.300 0.265 0.000 1.218 324 P CA 0.142 63.373 63.100 0.218 0.000 0.780 324 P CB 0.472 32.258 31.700 0.144 0.000 0.901 325 F N 1.170 121.057 119.950 -0.105 0.000 2.745 325 F HA 0.807 5.330 4.527 -0.006 0.000 0.316 325 F C -2.037 173.745 175.800 -0.030 0.000 1.155 325 F CA -1.435 56.523 58.000 -0.071 0.000 0.937 325 F CB 0.850 39.800 39.000 -0.083 0.000 1.361 325 F HN 0.233 nan 8.300 nan 0.000 0.472 326 V N 1.670 121.593 119.914 0.015 0.000 2.932 326 V HA 0.757 4.874 4.120 -0.005 0.000 0.307 326 V C -1.949 174.188 176.094 0.073 0.000 1.147 326 V CA -0.677 61.597 62.300 -0.043 0.000 0.951 326 V CB 2.224 34.062 31.823 0.024 0.000 1.031 326 V HN 0.891 nan 8.190 nan 0.000 0.426 327 V N 6.437 126.411 119.914 0.101 0.000 2.378 327 V HA 0.497 4.614 4.120 -0.005 0.000 0.288 327 V C -0.012 176.182 176.094 0.166 0.000 1.016 327 V CA -0.507 61.894 62.300 0.169 0.000 0.840 327 V CB 1.466 33.477 31.823 0.313 0.000 0.994 327 V HN 0.882 nan 8.190 nan 0.000 0.431 328 N N 3.224 121.993 118.700 0.116 0.000 2.446 328 N HA 0.603 5.340 4.740 -0.005 0.000 0.265 328 N C -0.267 175.306 175.510 0.104 0.000 0.975 328 N CA -0.432 52.677 53.050 0.099 0.000 0.928 328 N CB 1.498 40.020 38.487 0.060 0.000 1.160 328 N HN 0.803 nan 8.380 nan 0.000 0.495 329 A N 2.505 125.396 122.820 0.118 0.000 2.302 329 A HA 0.188 4.504 4.320 -0.005 0.000 0.295 329 A C 1.205 178.837 177.584 0.080 0.000 1.235 329 A CA -0.404 51.699 52.037 0.111 0.000 0.876 329 A CB 0.147 19.221 19.000 0.122 0.000 1.133 329 A HN 0.781 nan 8.150 nan 0.000 0.533 330 T N -0.693 113.904 114.554 0.072 0.000 3.081 330 T HA 0.299 4.645 4.350 -0.005 0.000 0.250 330 T C 0.609 175.344 174.700 0.058 0.000 1.100 330 T CA 0.660 62.795 62.100 0.058 0.000 1.038 330 T CB -0.553 68.346 68.868 0.052 0.000 0.962 330 T HN 1.416 nan 8.240 nan 0.000 0.516 331 S N -0.168 115.571 115.700 0.066 0.000 2.587 331 S HA 0.380 4.847 4.470 -0.005 0.000 0.269 331 S C -1.326 173.313 174.600 0.066 0.000 1.154 331 S CA -1.250 56.986 58.200 0.060 0.000 0.824 331 S CB 0.253 63.488 63.200 0.058 0.000 1.118 331 S HN 0.330 nan 8.310 nan 0.000 0.462 332 N N 0.172 118.905 118.700 0.055 0.000 2.294 332 N HA 0.258 4.995 4.740 -0.005 0.000 0.263 332 N C -0.820 174.730 175.510 0.066 0.000 1.281 332 N CA 0.172 53.253 53.050 0.051 0.000 0.846 332 N CB 0.091 38.601 38.487 0.038 0.000 1.061 332 N HN 0.512 nan 8.380 nan 0.000 0.478 333 L N 2.734 123.999 121.223 0.070 0.000 2.341 333 L HA 0.576 4.912 4.340 -0.005 0.000 0.267 333 L C -1.011 175.900 176.870 0.069 0.000 1.009 333 L CA -0.632 54.270 54.840 0.103 0.000 0.819 333 L CB 2.128 44.285 42.059 0.163 0.000 1.323 333 L HN 0.592 nan 8.230 nan 0.000 0.425 334 N N 2.472 121.231 118.700 0.098 0.000 2.455 334 N HA 0.622 5.359 4.740 -0.005 0.000 0.285 334 N C -1.753 173.834 175.510 0.129 0.000 1.080 334 N CA -0.512 52.551 53.050 0.021 0.000 0.932 334 N CB 1.162 39.663 38.487 0.023 0.000 1.610 334 N HN 0.503 nan 8.380 nan 0.000 0.493 335 F N 1.571 121.554 119.950 0.054 0.000 2.603 335 F HA 0.762 5.285 4.527 -0.007 0.000 0.317 335 F C -1.556 174.214 175.800 -0.049 0.000 1.066 335 F CA -1.298 56.727 58.000 0.042 0.000 0.941 335 F CB 1.007 40.059 39.000 0.087 0.000 1.291 335 F HN 0.308 nan 8.300 nan 0.000 0.472 336 L N 2.600 123.947 121.223 0.207 0.000 2.344 336 L HA 0.950 5.286 4.340 -0.005 0.000 0.272 336 L C -0.943 175.935 176.870 0.014 0.000 1.035 336 L CA -0.721 54.033 54.840 -0.143 0.000 0.807 336 L CB 1.573 43.393 42.059 -0.398 0.000 1.237 336 L HN 1.056 nan 8.230 nan 0.000 0.442 337 A N 3.340 126.040 122.820 -0.201 0.000 2.459 337 A HA 0.703 5.020 4.320 -0.005 0.000 0.296 337 A C -1.688 175.739 177.584 -0.262 0.000 1.039 337 A CA -0.355 51.665 52.037 -0.028 0.000 0.698 337 A CB 0.624 19.805 19.000 0.302 0.000 1.261 337 A HN 0.507 nan 8.150 nan 0.000 0.405 338 F N 1.469 121.385 119.950 -0.056 0.000 2.411 338 F HA 0.550 5.071 4.527 -0.010 0.000 0.352 338 F C 1.116 176.618 175.800 -0.497 0.000 1.123 338 F CA -0.355 57.523 58.000 -0.204 0.000 1.044 338 F CB 2.277 41.165 39.000 -0.187 0.000 1.135 338 F HN 0.663 nan 8.300 nan 0.000 0.461 339 G N 5.570 113.817 108.800 -0.921 0.000 2.571 339 G HA2 0.471 4.428 3.960 -0.005 0.000 0.327 339 G HA3 0.471 4.428 3.960 -0.005 0.000 0.327 339 G C -0.221 174.230 174.900 -0.750 0.000 1.008 339 G CA -0.440 43.711 45.100 -1.583 0.000 1.136 339 G HN 0.386 nan 8.290 nan 0.000 0.444 340 I N 1.748 122.028 120.570 -0.483 0.000 2.575 340 I HA 0.111 4.278 4.170 -0.005 0.000 0.285 340 I C 1.230 177.222 176.117 -0.209 0.000 1.085 340 I CA -0.102 60.978 61.300 -0.368 0.000 1.403 340 I CB 0.510 38.208 38.000 -0.504 0.000 1.409 340 I HN 0.791 nan 8.210 nan 0.000 0.557 341 N N 3.068 121.709 118.700 -0.099 0.000 2.740 341 N HA -0.221 4.515 4.740 -0.005 0.000 0.248 341 N C 0.962 176.479 175.510 0.012 0.000 1.062 341 N CA 0.501 53.540 53.050 -0.018 0.000 0.704 341 N CB -0.058 38.421 38.487 -0.013 0.000 0.968 341 N HN 0.813 nan 8.380 nan 0.000 0.547 342 A N 0.288 123.118 122.820 0.017 0.000 1.969 342 A HA -0.093 4.224 4.320 -0.005 0.000 0.218 342 A C 0.923 178.617 177.584 0.182 0.000 1.169 342 A CA 1.037 53.167 52.037 0.154 0.000 0.635 342 A CB -0.148 18.982 19.000 0.217 0.000 0.810 342 A HN 0.637 nan 8.150 nan 0.000 0.445 343 E N 0.895 121.164 120.200 0.116 0.000 3.072 343 E HA -0.114 4.232 4.350 -0.005 0.000 0.241 343 E C 0.148 176.806 176.600 0.096 0.000 0.962 343 E CA 1.022 57.480 56.400 0.096 0.000 0.955 343 E CB -1.160 28.580 29.700 0.067 0.000 0.899 343 E HN 0.547 nan 8.360 nan 0.000 0.547 344 N N 1.959 120.713 118.700 0.091 0.000 2.741 344 N HA -0.307 4.430 4.740 -0.005 0.000 0.250 344 N C -0.438 175.127 175.510 0.092 0.000 1.115 344 N CA 0.480 53.577 53.050 0.077 0.000 0.724 344 N CB -0.912 37.612 38.487 0.062 0.000 1.090 344 N HN 0.584 nan 8.380 nan 0.000 0.558 345 N N 1.372 120.150 118.700 0.129 0.000 2.479 345 N HA -0.016 4.721 4.740 -0.005 0.000 0.257 345 N C -0.718 174.851 175.510 0.097 0.000 1.232 345 N CA 0.680 53.819 53.050 0.149 0.000 0.920 345 N CB 0.570 39.212 38.487 0.259 0.000 1.105 345 N HN 0.113 nan 8.380 nan 0.000 0.444 346 Q N 2.587 122.441 119.800 0.090 0.000 2.325 346 Q HA 0.241 4.577 4.340 -0.005 0.000 0.270 346 Q C -0.703 175.296 176.000 -0.002 0.000 1.020 346 Q CA -0.450 55.378 55.803 0.042 0.000 0.785 346 Q CB 1.964 30.726 28.738 0.040 0.000 1.259 346 Q HN 0.564 nan 8.270 nan 0.000 0.452 347 R N 2.369 122.854 120.500 -0.024 0.000 2.221 347 R HA 0.360 4.697 4.340 -0.005 0.000 0.327 347 R C -0.940 175.232 176.300 -0.213 0.000 1.033 347 R CA -0.236 55.803 56.100 -0.102 0.000 0.887 347 R CB 0.486 30.775 30.300 -0.018 0.000 1.057 347 R HN 0.455 nan 8.270 nan 0.000 0.455 348 N N 3.693 122.073 118.700 -0.535 0.000 2.476 348 N HA 0.237 4.974 4.740 -0.005 0.000 0.257 348 N C -1.421 173.743 175.510 -0.577 0.000 0.970 348 N CA -0.303 52.400 53.050 -0.578 0.000 0.938 348 N CB 0.928 38.819 38.487 -0.993 0.000 1.144 348 N HN 0.319 nan 8.380 nan 0.000 0.500 349 F N 1.143 120.959 119.950 -0.223 0.000 2.371 349 F HA 0.291 4.814 4.527 -0.006 0.000 0.329 349 F C 1.352 177.084 175.800 -0.114 0.000 1.107 349 F CA -0.498 57.403 58.000 -0.164 0.000 1.137 349 F CB 0.989 39.836 39.000 -0.255 0.000 1.214 349 F HN 0.373 nan 8.300 nan 0.000 0.536 350 L N 2.074 123.341 121.223 0.074 0.000 2.693 350 L HA 0.472 4.808 4.340 -0.005 0.000 0.235 350 L C 0.215 177.106 176.870 0.034 0.000 1.127 350 L CA -0.033 54.847 54.840 0.065 0.000 0.914 350 L CB -0.078 42.033 42.059 0.087 0.000 1.193 350 L HN 0.611 nan 8.230 nan 0.000 0.502 351 A N -0.396 122.441 122.820 0.029 0.000 2.574 351 A HA 0.784 5.101 4.320 -0.005 0.000 0.297 351 A C -0.154 177.367 177.584 -0.107 0.000 1.062 351 A CA -0.010 52.005 52.037 -0.037 0.000 0.686 351 A CB 1.356 20.337 19.000 -0.032 0.000 1.285 351 A HN 0.184 nan 8.150 nan 0.000 0.403 352 G N 0.373 109.084 108.800 -0.148 0.000 2.525 352 G HA2 0.232 4.189 3.960 -0.005 0.000 0.685 352 G HA3 0.232 4.189 3.960 -0.005 0.000 0.685 352 G C 0.193 174.952 174.900 -0.235 0.000 1.290 352 G CA 0.668 45.626 45.100 -0.236 0.000 0.915 352 G HN 1.320 nan 8.290 nan 0.000 0.548 353 E N 0.154 120.188 120.200 -0.277 0.000 2.021 353 E HA 0.119 4.466 4.350 -0.005 0.000 0.189 353 E C 1.190 177.635 176.600 -0.259 0.000 0.980 353 E CA 1.439 57.704 56.400 -0.225 0.000 0.803 353 E CB -0.069 29.514 29.700 -0.194 0.000 0.766 353 E HN 0.581 nan 8.360 nan 0.000 0.449 354 K N 1.451 121.601 120.400 -0.416 0.000 2.249 354 K HA 0.099 4.416 4.320 -0.005 0.000 0.280 354 K C -0.727 175.643 176.600 -0.385 0.000 1.033 354 K CA 0.353 56.406 56.287 -0.389 0.000 0.946 354 K CB 0.784 33.009 32.500 -0.458 0.000 1.005 354 K HN 0.077 nan 8.250 nan 0.000 0.469 355 D N 1.344 121.668 120.400 -0.127 0.000 2.751 355 D HA -0.196 4.441 4.640 -0.005 0.000 0.233 355 D C -0.757 175.553 176.300 0.017 0.000 1.149 355 D CA 0.840 54.841 54.000 0.001 0.000 0.682 355 D CB -1.093 39.806 40.800 0.165 0.000 1.068 355 D HN 0.519 nan 8.370 nan 0.000 0.429 356 N N 0.401 119.074 118.700 -0.044 0.000 2.719 356 N HA 0.202 4.938 4.740 -0.005 0.000 0.243 356 N C 1.028 176.540 175.510 0.002 0.000 1.104 356 N CA -0.231 52.807 53.050 -0.019 0.000 0.981 356 N CB 1.011 39.459 38.487 -0.065 0.000 1.290 356 N HN 0.013 nan 8.380 nan 0.000 0.513 357 V N 3.928 123.851 119.914 0.014 0.000 2.380 357 V HA -0.259 3.858 4.120 -0.005 0.000 0.251 357 V C 1.678 177.811 176.094 0.065 0.000 1.063 357 V CA 2.024 64.346 62.300 0.036 0.000 1.055 357 V CB -0.226 31.622 31.823 0.042 0.000 0.657 357 V HN 0.496 nan 8.190 nan 0.000 0.455 358 V N 2.037 121.995 119.914 0.073 0.000 2.219 358 V HA -0.292 3.825 4.120 -0.005 0.000 0.248 358 V C 2.296 178.427 176.094 0.063 0.000 1.053 358 V CA 2.601 64.956 62.300 0.091 0.000 1.009 358 V CB -1.078 30.782 31.823 0.062 0.000 0.636 358 V HN 0.800 nan 8.190 nan 0.000 0.445 359 R N 0.717 121.227 120.500 0.017 0.000 3.385 359 R HA 0.036 4.373 4.340 -0.005 0.000 0.236 359 R C 0.844 177.149 176.300 0.010 0.000 1.663 359 R CA 0.374 56.476 56.100 0.002 0.000 1.444 359 R CB -0.138 30.144 30.300 -0.030 0.000 1.218 359 R HN 0.430 nan 8.270 nan 0.000 0.575 360 Q N 0.468 120.286 119.800 0.030 0.000 2.127 360 Q HA 0.335 4.672 4.340 -0.005 0.000 0.222 360 Q C 0.013 176.037 176.000 0.040 0.000 0.794 360 Q CA -0.098 55.722 55.803 0.028 0.000 1.010 360 Q CB 0.831 29.585 28.738 0.027 0.000 1.170 360 Q HN 0.434 nan 8.270 nan 0.000 0.479 361 I N 1.422 122.025 120.570 0.055 0.000 2.577 361 I HA 0.115 4.282 4.170 -0.005 0.000 0.300 361 I C 0.512 176.659 176.117 0.050 0.000 0.990 361 I CA -0.482 60.854 61.300 0.061 0.000 1.283 361 I CB 0.971 39.027 38.000 0.093 0.000 1.411 361 I HN -0.117 nan 8.210 nan 0.000 0.515 362 E N 4.017 124.242 120.200 0.041 0.000 2.360 362 E HA 0.095 4.442 4.350 -0.005 0.000 0.269 362 E C 0.667 177.290 176.600 0.040 0.000 1.022 362 E CA -0.226 56.194 56.400 0.033 0.000 0.887 362 E CB 0.796 30.511 29.700 0.025 0.000 0.990 362 E HN 0.435 nan 8.360 nan 0.000 0.426 363 R N 2.448 122.968 120.500 0.033 0.000 2.196 363 R HA -0.337 4.000 4.340 -0.005 0.000 0.244 363 R C 2.072 178.397 176.300 0.043 0.000 1.121 363 R CA 2.111 58.233 56.100 0.036 0.000 0.930 363 R CB -0.432 29.882 30.300 0.024 0.000 0.890 363 R HN 0.505 nan 8.270 nan 0.000 0.435 364 Q N 0.126 119.945 119.800 0.031 0.000 2.096 364 Q HA -0.159 4.178 4.340 -0.005 0.000 0.208 364 Q C 2.224 178.241 176.000 0.029 0.000 0.993 364 Q CA 1.955 57.774 55.803 0.026 0.000 0.862 364 Q CB -0.494 28.254 28.738 0.017 0.000 0.915 364 Q HN 0.236 nan 8.270 nan 0.000 0.416 365 V N 0.704 120.636 119.914 0.029 0.000 2.490 365 V HA -0.282 3.834 4.120 -0.005 0.000 0.250 365 V C 2.093 178.210 176.094 0.039 0.000 1.061 365 V CA 1.961 64.273 62.300 0.020 0.000 1.064 365 V CB -0.715 31.118 31.823 0.018 0.000 0.670 365 V HN 0.424 nan 8.190 nan 0.000 0.461 366 Q N -0.020 119.838 119.800 0.097 0.000 2.124 366 Q HA -0.262 4.075 4.340 -0.005 0.000 0.202 366 Q C 2.290 178.424 176.000 0.223 0.000 0.977 366 Q CA 1.756 57.689 55.803 0.218 0.000 0.850 366 Q CB -0.172 28.684 28.738 0.197 0.000 0.901 366 Q HN 0.742 nan 8.270 nan 0.000 0.429 367 E N 0.498 120.767 120.200 0.116 0.000 2.106 367 E HA -0.188 4.159 4.350 -0.005 0.000 0.192 367 E C 1.586 178.219 176.600 0.056 0.000 0.984 367 E CA 0.717 57.172 56.400 0.091 0.000 0.806 367 E CB 0.178 29.910 29.700 0.053 0.000 0.750 367 E HN 0.175 nan 8.360 nan 0.000 0.458 368 L N 0.337 121.567 121.223 0.011 0.000 2.068 368 L HA 0.040 4.377 4.340 -0.005 0.000 0.204 368 L C 2.407 179.212 176.870 -0.108 0.000 1.076 368 L CA 1.533 56.353 54.840 -0.034 0.000 0.753 368 L CB -0.843 41.191 42.059 -0.041 0.000 0.910 368 L HN 0.142 nan 8.230 nan 0.000 0.439 369 A N -0.702 121.994 122.820 -0.206 0.000 1.948 369 A HA -0.136 4.181 4.320 -0.005 0.000 0.220 369 A C 0.680 177.820 177.584 -0.741 0.000 1.177 369 A CA 1.412 53.123 52.037 -0.543 0.000 0.636 369 A CB -0.721 17.803 19.000 -0.793 0.000 0.815 369 A HN 0.255 nan 8.150 nan 0.000 0.449 370 F N -2.172 117.778 119.950 -0.000 0.000 2.561 370 F HA 0.440 4.964 4.527 -0.006 0.000 0.321 370 F C -1.246 174.553 175.800 -0.002 0.000 1.065 370 F CA -2.180 55.820 58.000 -0.001 0.000 0.934 370 F CB 1.107 40.107 39.000 -0.000 0.000 1.215 370 F HN -0.171 nan 8.300 nan 0.000 0.471 371 P HA -0.100 nan 4.420 nan 0.000 0.216 371 P C 0.965 178.319 177.300 0.090 0.000 1.153 371 P CA 1.340 64.499 63.100 0.098 0.000 0.858 371 P CB -0.098 31.649 31.700 0.079 0.000 0.789 372 G N 0.147 109.010 108.800 0.105 0.000 2.268 372 G HA2 0.208 4.165 3.960 -0.005 0.000 0.330 372 G HA3 0.208 4.165 3.960 -0.005 0.000 0.330 372 G C 0.118 175.059 174.900 0.068 0.000 1.413 372 G CA 0.855 45.994 45.100 0.065 0.000 1.094 372 G HN 0.531 nan 8.290 nan 0.000 0.581 373 S N -3.400 112.329 115.700 0.049 0.000 2.720 373 S HA 0.636 5.102 4.470 -0.005 0.000 0.287 373 S C 1.243 175.866 174.600 0.038 0.000 1.168 373 S CA 0.412 58.639 58.200 0.045 0.000 0.832 373 S CB 1.162 64.379 63.200 0.028 0.000 1.166 373 S HN 1.563 nan 8.310 nan 0.000 0.493 374 A N 0.793 123.633 122.820 0.034 0.000 1.929 374 A HA -0.253 4.063 4.320 -0.005 0.000 0.221 374 A C 2.094 179.685 177.584 0.012 0.000 1.211 374 A CA 2.481 54.534 52.037 0.027 0.000 0.657 374 A CB -1.382 17.630 19.000 0.020 0.000 0.827 374 A HN 0.833 nan 8.150 nan 0.000 0.462 375 Q N -1.580 118.223 119.800 0.006 0.000 2.165 375 Q HA -0.087 4.249 4.340 -0.005 0.000 0.197 375 Q C 1.722 177.713 176.000 -0.014 0.000 0.952 375 Q CA 1.112 56.912 55.803 -0.005 0.000 0.848 375 Q CB -0.163 28.572 28.738 -0.005 0.000 0.931 375 Q HN 0.706 nan 8.270 nan 0.000 0.470 376 D N 0.328 120.722 120.400 -0.010 0.000 2.149 376 D HA -0.163 4.474 4.640 -0.005 0.000 0.198 376 D C 1.840 178.113 176.300 -0.046 0.000 0.990 376 D CA 1.147 55.134 54.000 -0.021 0.000 0.839 376 D CB 0.050 40.844 40.800 -0.009 0.000 0.948 376 D HN -0.006 nan 8.370 nan 0.000 0.460 377 V N 0.812 120.698 119.914 -0.046 0.000 2.244 377 V HA -0.214 3.903 4.120 -0.005 0.000 0.244 377 V C 2.151 178.187 176.094 -0.097 0.000 1.042 377 V CA 1.724 63.962 62.300 -0.103 0.000 1.006 377 V CB -0.524 31.258 31.823 -0.068 0.000 0.641 377 V HN 0.216 nan 8.190 nan 0.000 0.446 378 E N -0.016 120.151 120.200 -0.055 0.000 2.118 378 E HA -0.269 4.077 4.350 -0.005 0.000 0.195 378 E C 2.381 178.949 176.600 -0.053 0.000 0.992 378 E CA 1.211 57.582 56.400 -0.049 0.000 0.804 378 E CB -0.257 29.426 29.700 -0.027 0.000 0.741 378 E HN 0.431 nan 8.360 nan 0.000 0.458 379 R N 1.112 121.584 120.500 -0.047 0.000 2.081 379 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 379 R C 2.404 178.671 176.300 -0.055 0.000 1.131 379 R CA 0.926 57.000 56.100 -0.044 0.000 0.960 379 R CB -0.221 30.058 30.300 -0.035 0.000 0.856 379 R HN 0.231 nan 8.270 nan 0.000 0.436 380 L N 0.762 121.942 121.223 -0.070 0.000 2.027 380 L HA -0.095 4.242 4.340 -0.005 0.000 0.206 380 L C 1.873 178.690 176.870 -0.089 0.000 1.074 380 L CA 1.171 55.961 54.840 -0.083 0.000 0.745 380 L CB -0.069 41.925 42.059 -0.109 0.000 0.898 380 L HN 0.293 nan 8.230 nan 0.000 0.433 381 L N -0.150 121.013 121.223 -0.099 0.000 2.622 381 L HA -0.123 4.213 4.340 -0.005 0.000 0.233 381 L C 1.696 178.518 176.870 -0.079 0.000 1.156 381 L CA 0.350 55.133 54.840 -0.095 0.000 0.866 381 L CB -0.294 41.706 42.059 -0.099 0.000 0.980 381 L HN 0.155 nan 8.230 nan 0.000 0.448 382 K N -0.116 120.242 120.400 -0.069 0.000 2.374 382 K HA 0.084 4.401 4.320 -0.005 0.000 0.202 382 K C 1.657 178.222 176.600 -0.059 0.000 1.040 382 K CA 0.224 56.474 56.287 -0.062 0.000 1.085 382 K CB 0.356 32.826 32.500 -0.051 0.000 0.873 382 K HN 0.010 nan 8.250 nan 0.000 0.539 383 K N -0.129 120.235 120.400 -0.060 0.000 2.155 383 K HA -0.086 4.231 4.320 -0.005 0.000 0.203 383 K C 0.407 176.973 176.600 -0.057 0.000 1.052 383 K CA 0.687 56.942 56.287 -0.053 0.000 0.948 383 K CB 0.128 32.598 32.500 -0.051 0.000 0.728 383 K HN -0.044 nan 8.250 nan 0.000 0.448 384 Q N 1.499 121.257 119.800 -0.070 0.000 2.377 384 Q HA 0.048 4.385 4.340 -0.005 0.000 0.249 384 Q C 0.203 176.151 176.000 -0.087 0.000 1.005 384 Q CA 0.118 55.874 55.803 -0.079 0.000 0.912 384 Q CB 0.689 29.371 28.738 -0.094 0.000 1.223 384 Q HN 0.059 nan 8.270 nan 0.000 0.459 385 R N 2.199 122.657 120.500 -0.070 0.000 2.246 385 R HA 0.151 4.488 4.340 -0.005 0.000 0.199 385 R C 0.043 176.295 176.300 -0.080 0.000 0.984 385 R CA 0.009 56.069 56.100 -0.068 0.000 1.015 385 R CB 0.415 30.690 30.300 -0.041 0.000 0.930 385 R HN 0.489 nan 8.270 nan 0.000 0.475 386 E N 1.357 121.512 120.200 -0.075 0.000 2.351 386 E HA 0.279 4.626 4.350 -0.005 0.000 0.255 386 E C -0.417 176.062 176.600 -0.202 0.000 1.188 386 E CA -0.054 56.304 56.400 -0.071 0.000 0.940 386 E CB 1.254 30.961 29.700 0.011 0.000 1.094 386 E HN -0.137 nan 8.360 nan 0.000 0.474 387 S N -0.678 114.866 115.700 -0.260 0.000 2.549 387 S HA 0.377 4.844 4.470 -0.005 0.000 0.280 387 S C -0.400 173.812 174.600 -0.646 0.000 1.109 387 S CA -0.591 57.225 58.200 -0.640 0.000 0.905 387 S CB 0.951 63.630 63.200 -0.867 0.000 1.081 387 S HN 0.699 nan 8.310 nan 0.000 0.477 388 Y N -0.406 119.377 120.300 -0.860 0.000 2.783 388 Y HA -0.364 4.184 4.550 -0.004 0.000 0.491 388 Y C 0.055 175.448 175.900 -0.845 0.000 1.044 388 Y CA 1.733 59.073 58.100 -1.266 0.000 3.046 388 Y CB -0.999 36.619 38.460 -1.403 0.000 0.862 388 Y HN 0.582 nan 8.280 nan 0.000 0.558 389 F N 0.135 120.072 119.950 -0.021 0.000 2.507 389 F HA 0.607 5.131 4.527 -0.005 0.000 0.325 389 F C 0.115 175.921 175.800 0.009 0.000 1.116 389 F CA -0.943 57.092 58.000 0.060 0.000 0.930 389 F CB 1.863 40.979 39.000 0.193 0.000 1.146 389 F HN -0.060 nan 8.300 nan 0.000 0.447 390 V N -1.128 118.792 119.914 0.009 0.000 3.141 390 V HA 0.654 4.771 4.120 -0.005 0.000 0.312 390 V C -1.166 174.483 176.094 -0.741 0.000 1.157 390 V CA -0.845 61.252 62.300 -0.337 0.000 1.041 390 V CB 2.090 33.791 31.823 -0.203 0.000 1.071 390 V HN 0.556 nan 8.190 nan 0.000 0.441 391 D N 1.400 121.177 120.400 -1.038 0.000 2.308 391 D HA 0.716 5.352 4.640 -0.005 0.000 0.251 391 D C 0.107 176.209 176.300 -0.331 0.000 1.127 391 D CA 0.769 54.265 54.000 -0.840 0.000 0.876 391 D CB 1.540 41.936 40.800 -0.673 0.000 1.176 391 D HN 1.141 nan 8.370 nan 0.000 0.446 392 A N 0.000 122.700 122.820 -0.200 0.000 2.254 392 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 392 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 392 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486