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 3m4d_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYNSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 D N 1.077 121.477 120.400 0.001 0.000 2.133 2 D HA -0.183 4.457 4.640 0.001 0.000 0.195 2 D C 2.274 178.576 176.300 0.003 0.000 0.997 2 D CA 2.169 56.170 54.000 0.002 0.000 0.840 2 D CB -0.193 40.606 40.800 -0.001 0.000 0.947 2 D HN 0.765 nan 8.370 nan 0.000 0.452 3 S N 0.892 116.593 115.700 0.002 0.000 2.399 3 S HA -0.163 4.307 4.470 0.001 0.000 0.231 3 S C 1.447 176.049 174.600 0.004 0.000 1.022 3 S CA 1.011 59.213 58.200 0.003 0.000 0.983 3 S CB -0.131 63.070 63.200 0.002 0.000 0.803 3 S HN 0.070 nan 8.310 nan 0.000 0.480 4 D N 2.164 122.567 120.400 0.005 0.000 2.264 4 D HA -0.008 4.632 4.640 0.001 0.000 0.208 4 D C 1.486 177.790 176.300 0.007 0.000 0.966 4 D CA 1.280 55.284 54.000 0.007 0.000 0.864 4 D CB -0.201 40.604 40.800 0.008 0.000 0.933 4 D HN 0.792 nan 8.370 nan 0.000 0.499 5 I N -2.671 117.903 120.570 0.006 0.000 3.762 5 I HA 0.250 4.421 4.170 0.001 0.000 0.333 5 I C -0.776 175.344 176.117 0.005 0.000 1.566 5 I CA -0.515 60.788 61.300 0.006 0.000 1.129 5 I CB -0.408 37.596 38.000 0.007 0.000 1.218 5 I HN -0.297 nan 8.210 nan 0.000 0.456 6 N N 1.276 119.979 118.700 0.005 0.000 2.725 6 N HA -0.172 4.568 4.740 0.001 0.000 0.249 6 N C -0.549 174.963 175.510 0.004 0.000 1.103 6 N CA 0.895 53.948 53.050 0.004 0.000 0.707 6 N CB -1.387 37.103 38.487 0.004 0.000 1.043 6 N HN 0.585 nan 8.380 nan 0.000 0.553 7 I N 0.276 120.848 120.570 0.004 0.000 2.493 7 I HA 0.208 4.378 4.170 0.001 0.000 0.298 7 I C 0.463 176.581 176.117 0.002 0.000 0.998 7 I CA -0.939 60.363 61.300 0.004 0.000 1.137 7 I CB 1.516 39.518 38.000 0.004 0.000 1.310 7 I HN -0.043 nan 8.210 nan 0.000 0.445 8 K N 3.532 123.933 120.400 0.002 0.000 2.511 8 K HA 0.063 4.384 4.320 0.001 0.000 0.280 8 K C -0.161 176.438 176.600 -0.001 0.000 1.008 8 K CA 0.130 56.418 56.287 0.001 0.000 1.050 8 K CB 0.027 32.528 32.500 0.001 0.000 0.889 8 K HN 0.526 nan 8.250 nan 0.000 0.484 9 T N 2.103 116.656 114.554 -0.002 0.000 2.866 9 T HA 0.063 4.414 4.350 0.001 0.000 0.293 9 T C 1.389 176.085 174.700 -0.006 0.000 1.005 9 T CA 1.230 63.327 62.100 -0.004 0.000 1.162 9 T CB 0.357 69.222 68.868 -0.005 0.000 0.968 9 T HN 0.888 nan 8.240 nan 0.000 0.530 10 G N 3.286 112.081 108.800 -0.008 0.000 2.225 10 G HA2 -0.341 3.619 3.960 0.001 0.000 0.254 10 G HA3 -0.341 3.619 3.960 0.001 0.000 0.254 10 G C 1.223 176.118 174.900 -0.009 0.000 0.988 10 G CA 0.501 45.595 45.100 -0.011 0.000 0.625 10 G HN 0.725 nan 8.290 nan 0.000 0.527 11 T N 0.572 115.124 114.554 -0.004 0.000 2.778 11 T HA -0.093 4.257 4.350 0.001 0.000 0.269 11 T C 2.239 176.939 174.700 -0.000 0.000 1.050 11 T CA 2.199 64.298 62.100 -0.001 0.000 1.137 11 T CB -0.270 68.600 68.868 0.002 0.000 0.860 11 T HN 0.453 nan 8.240 nan 0.000 0.468 12 T N 1.294 115.846 114.554 -0.003 0.000 3.081 12 T HA 0.053 4.403 4.350 0.001 0.000 0.250 12 T C 0.381 175.071 174.700 -0.017 0.000 1.100 12 T CA -0.020 62.079 62.100 -0.002 0.000 1.038 12 T CB -0.006 68.862 68.868 0.001 0.000 0.962 12 T HN 0.343 nan 8.240 nan 0.000 0.516 13 D N 1.187 121.572 120.400 -0.025 0.000 2.362 13 D HA 0.243 4.884 4.640 0.001 0.000 0.242 13 D C 0.242 176.504 176.300 -0.064 0.000 1.132 13 D CA -0.067 53.906 54.000 -0.045 0.000 0.907 13 D CB 1.039 41.816 40.800 -0.038 0.000 1.195 13 D HN 0.252 nan 8.370 nan 0.000 0.429 14 I N -0.355 120.149 120.570 -0.109 0.000 2.577 14 I HA 0.373 4.543 4.170 0.001 0.000 0.300 14 I C 1.519 177.591 176.117 -0.076 0.000 0.990 14 I CA -0.150 61.060 61.300 -0.149 0.000 1.283 14 I CB 1.441 39.252 38.000 -0.315 0.000 1.411 14 I HN 0.642 nan 8.210 nan 0.000 0.515 15 G N 2.785 111.559 108.800 -0.044 0.000 2.231 15 G HA2 -0.235 3.725 3.960 0.001 0.000 0.206 15 G HA3 -0.235 3.725 3.960 0.001 0.000 0.206 15 G C 0.256 175.161 174.900 0.008 0.000 0.996 15 G CA 0.025 45.121 45.100 -0.006 0.000 0.645 15 G HN 0.804 nan 8.290 nan 0.000 0.498 16 S N -0.035 115.667 115.700 0.003 0.000 2.572 16 S HA 0.382 4.853 4.470 0.001 0.000 0.279 16 S C 0.787 175.398 174.600 0.018 0.000 1.341 16 S CA 0.884 59.090 58.200 0.009 0.000 1.043 16 S CB 0.994 64.198 63.200 0.006 0.000 0.887 16 S HN 1.348 nan 8.310 nan 0.000 0.516 17 N N 0.575 119.286 118.700 0.018 0.000 2.714 17 N HA -0.172 4.569 4.740 0.001 0.000 0.252 17 N C -1.161 174.366 175.510 0.028 0.000 1.014 17 N CA 0.876 53.939 53.050 0.021 0.000 0.735 17 N CB -1.068 37.431 38.487 0.020 0.000 0.924 17 N HN 0.800 nan 8.380 nan 0.000 0.540 18 T N 0.504 115.077 114.554 0.032 0.000 2.916 18 T HA 0.228 4.579 4.350 0.001 0.000 0.298 18 T C -0.390 174.336 174.700 0.044 0.000 1.031 18 T CA -0.405 61.720 62.100 0.042 0.000 0.993 18 T CB 1.827 70.726 68.868 0.051 0.000 1.045 18 T HN -0.003 nan 8.240 nan 0.000 0.454 19 T N 2.856 117.438 114.554 0.047 0.000 2.729 19 T HA 0.401 4.752 4.350 0.001 0.000 0.296 19 T C 0.258 174.996 174.700 0.064 0.000 0.928 19 T CA -0.373 61.754 62.100 0.046 0.000 1.045 19 T CB 0.321 69.212 68.868 0.037 0.000 0.902 19 T HN 0.328 nan 8.240 nan 0.000 0.500 20 V N 5.579 125.532 119.914 0.064 0.000 2.465 20 V HA 0.325 4.446 4.120 0.001 0.000 0.279 20 V C 0.328 176.470 176.094 0.081 0.000 1.045 20 V CA -0.743 61.609 62.300 0.087 0.000 0.938 20 V CB 1.127 32.995 31.823 0.075 0.000 0.986 20 V HN 0.642 nan 8.190 nan 0.000 0.467 21 K N 3.768 124.245 120.400 0.129 0.000 2.240 21 K HA 0.534 4.855 4.320 0.001 0.000 0.271 21 K C 0.081 176.738 176.600 0.096 0.000 1.018 21 K CA -0.256 56.101 56.287 0.116 0.000 0.874 21 K CB 1.859 34.443 32.500 0.139 0.000 1.098 21 K HN 0.917 nan 8.250 nan 0.000 0.458 22 T N -1.313 113.177 114.554 -0.107 0.000 2.940 22 T HA 0.868 5.219 4.350 0.001 0.000 0.288 22 T C 0.206 174.430 174.700 -0.793 0.000 1.045 22 T CA -0.956 60.852 62.100 -0.486 0.000 1.018 22 T CB 2.267 70.874 68.868 -0.435 0.000 1.151 22 T HN 0.546 nan 8.240 nan 0.000 0.529 23 G N -0.312 107.573 108.800 -1.526 0.000 2.646 23 G HA2 0.527 4.487 3.960 0.001 0.000 0.291 23 G HA3 0.527 4.487 3.960 0.001 0.000 0.291 23 G C -2.326 172.027 174.900 -0.912 0.000 1.445 23 G CA -0.756 43.602 45.100 -1.237 0.000 0.814 23 G HN 0.900 nan 8.290 nan 0.000 0.495 24 D N -0.811 119.411 120.400 -0.297 0.000 2.787 24 D HA 0.672 5.312 4.640 0.001 0.000 0.246 24 D C -1.034 175.301 176.300 0.059 0.000 1.150 24 D CA -0.378 53.587 54.000 -0.057 0.000 0.864 24 D CB 1.817 42.641 40.800 0.040 0.000 1.481 24 D HN 0.209 nan 8.370 nan 0.000 0.509 25 L N 3.449 124.735 121.223 0.105 0.000 2.441 25 L HA 0.514 4.855 4.340 0.001 0.000 0.270 25 L C -0.988 175.940 176.870 0.098 0.000 0.973 25 L CA -0.912 54.016 54.840 0.146 0.000 0.842 25 L CB 1.795 44.014 42.059 0.266 0.000 1.239 25 L HN 0.247 nan 8.230 nan 0.000 0.406 26 V N 1.761 121.713 119.914 0.063 0.000 2.495 26 V HA 0.802 4.922 4.120 0.001 0.000 0.298 26 V C -0.218 175.885 176.094 0.015 0.000 1.031 26 V CA -0.348 61.953 62.300 0.001 0.000 0.871 26 V CB 2.216 34.059 31.823 0.033 0.000 0.988 26 V HN 0.799 nan 8.190 nan 0.000 0.432 27 T N 4.150 118.683 114.554 -0.034 0.000 2.928 27 T HA 0.442 4.793 4.350 0.001 0.000 0.296 27 T C -1.357 173.361 174.700 0.030 0.000 1.000 27 T CA -0.391 61.704 62.100 -0.008 0.000 0.989 27 T CB 1.196 70.026 68.868 -0.062 0.000 1.005 27 T HN 0.563 nan 8.240 nan 0.000 0.442 28 Y N 2.811 123.102 120.300 -0.015 0.000 2.328 28 Y HA 0.453 5.003 4.550 0.001 0.000 0.337 28 Y C -0.494 175.406 175.900 0.001 0.000 0.966 28 Y CA -0.779 57.334 58.100 0.022 0.000 1.136 28 Y CB 0.951 39.458 38.460 0.079 0.000 1.170 28 Y HN 0.507 nan 8.280 nan 0.000 0.470 29 D N 6.517 126.518 120.400 -0.665 0.000 2.467 29 D HA 0.107 4.747 4.640 0.001 0.000 0.220 29 D C 0.656 176.479 176.300 -0.795 0.000 1.103 29 D CA -0.098 53.598 54.000 -0.507 0.000 0.886 29 D CB 1.218 41.848 40.800 -0.283 0.000 1.025 29 D HN 0.801 nan 8.370 nan 0.000 0.514 30 K N 3.051 123.091 120.400 -0.600 0.000 2.026 30 K HA -0.176 4.144 4.320 0.001 0.000 0.208 30 K C 1.533 178.036 176.600 -0.162 0.000 1.048 30 K CA 1.078 57.169 56.287 -0.326 0.000 0.929 30 K CB 0.136 32.651 32.500 0.026 0.000 0.713 30 K HN 0.451 nan 8.250 nan 0.000 0.439 31 E N 0.092 120.218 120.200 -0.123 0.000 2.118 31 E HA -0.193 4.157 4.350 0.001 0.000 0.195 31 E C 1.100 177.652 176.600 -0.080 0.000 0.992 31 E CA 1.178 57.533 56.400 -0.076 0.000 0.804 31 E CB 0.105 29.769 29.700 -0.060 0.000 0.741 31 E HN 0.350 nan 8.360 nan 0.000 0.458 32 N N -0.541 118.095 118.700 -0.108 0.000 2.280 32 N HA 0.034 4.774 4.740 0.001 0.000 0.192 32 N C 0.304 175.788 175.510 -0.044 0.000 1.109 32 N CA 0.829 53.840 53.050 -0.065 0.000 0.855 32 N CB 1.109 39.571 38.487 -0.040 0.000 0.974 32 N HN 0.234 nan 8.380 nan 0.000 0.482 33 G N 1.777 110.522 108.800 -0.092 0.000 2.350 33 G HA2 -0.280 3.681 3.960 0.001 0.000 0.298 33 G HA3 -0.280 3.681 3.960 0.001 0.000 0.298 33 G C -0.235 174.712 174.900 0.079 0.000 1.037 33 G CA 0.223 45.335 45.100 0.020 0.000 1.074 33 G HN 0.231 nan 8.290 nan 0.000 0.511 34 M N 0.534 120.093 119.600 -0.069 0.000 2.204 34 M HA 0.279 4.760 4.480 0.001 0.000 0.293 34 M C -0.213 176.162 176.300 0.124 0.000 0.994 34 M CA -0.700 54.646 55.300 0.076 0.000 0.925 34 M CB 2.167 34.801 32.600 0.056 0.000 1.577 34 M HN 0.379 nan 8.290 nan 0.000 0.439 35 H N 4.667 123.864 119.070 0.211 0.000 2.640 35 H HA 0.362 4.919 4.556 0.001 0.000 0.297 35 H C -1.235 174.114 175.328 0.034 0.000 1.073 35 H CA -0.276 55.911 56.048 0.232 0.000 1.305 35 H CB 0.810 30.674 29.762 0.170 0.000 1.404 35 H HN 0.623 nan 8.280 nan 0.000 0.459 36 K N 5.177 125.350 120.400 -0.378 0.000 2.265 36 K HA 0.249 4.570 4.320 0.001 0.000 0.267 36 K C -0.357 175.993 176.600 -0.417 0.000 0.994 36 K CA -0.905 55.046 56.287 -0.560 0.000 0.860 36 K CB 1.966 34.011 32.500 -0.757 0.000 1.099 36 K HN 0.367 nan 8.250 nan 0.000 0.448 37 K N 3.169 123.404 120.400 -0.275 0.000 2.378 37 K HA 0.352 4.672 4.320 0.001 0.000 0.252 37 K C -1.482 175.113 176.600 -0.009 0.000 0.931 37 K CA -0.699 55.504 56.287 -0.140 0.000 0.794 37 K CB 2.018 34.431 32.500 -0.145 0.000 1.181 37 K HN 0.365 nan 8.250 nan 0.000 0.425 38 V N 5.479 125.404 119.914 0.018 0.000 2.409 38 V HA 0.426 4.546 4.120 0.001 0.000 0.291 38 V C -0.795 175.352 176.094 0.087 0.000 1.020 38 V CA -0.871 61.437 62.300 0.012 0.000 0.848 38 V CB 1.101 32.823 31.823 -0.168 0.000 0.990 38 V HN 0.667 nan 8.190 nan 0.000 0.430 39 F N 8.021 127.950 119.950 -0.035 0.000 2.402 39 F HA 0.711 5.238 4.527 0.001 0.000 0.355 39 F C -0.491 175.283 175.800 -0.044 0.000 1.123 39 F CA -0.800 57.154 58.000 -0.076 0.000 1.021 39 F CB 0.808 39.756 39.000 -0.087 0.000 1.160 39 F HN 0.587 nan 8.300 nan 0.000 0.451 40 Y N 1.992 121.921 120.300 -0.619 0.000 2.587 40 Y HA 0.853 5.404 4.550 0.001 0.000 0.337 40 Y C -1.151 174.404 175.900 -0.574 0.000 1.065 40 Y CA -1.472 56.338 58.100 -0.483 0.000 1.126 40 Y CB 1.693 39.905 38.460 -0.413 0.000 1.279 40 Y HN 0.390 nan 8.280 nan 0.000 0.489 41 S N 2.127 117.724 115.700 -0.172 0.000 2.720 41 S HA 0.427 4.897 4.470 0.001 0.000 0.278 41 S C -1.615 172.941 174.600 -0.074 0.000 1.172 41 S CA -0.645 57.491 58.200 -0.107 0.000 1.019 41 S CB 0.272 63.453 63.200 -0.032 0.000 1.049 41 S HN 0.544 nan 8.310 nan 0.000 0.483 42 F N 2.756 122.759 119.950 0.089 0.000 2.411 42 F HA 0.522 5.050 4.527 0.001 0.000 0.355 42 F C 0.313 176.172 175.800 0.098 0.000 1.117 42 F CA -0.504 57.551 58.000 0.093 0.000 1.139 42 F CB 0.655 39.700 39.000 0.075 0.000 1.120 42 F HN 0.385 nan 8.300 nan 0.000 0.493 43 I N 3.407 124.138 120.570 0.268 0.000 2.420 43 I HA 0.168 4.339 4.170 0.001 0.000 0.282 43 I C -0.777 175.472 176.117 0.220 0.000 1.019 43 I CA -0.473 60.942 61.300 0.192 0.000 1.130 43 I CB 1.316 39.385 38.000 0.114 0.000 1.262 43 I HN 0.399 nan 8.210 nan 0.000 0.454 44 D N 5.615 126.134 120.400 0.198 0.000 2.540 44 D HA 0.066 4.707 4.640 0.001 0.000 0.251 44 D C -0.382 175.997 176.300 0.130 0.000 1.159 44 D CA -0.282 53.827 54.000 0.181 0.000 0.974 44 D CB 0.387 41.288 40.800 0.170 0.000 0.996 44 D HN 0.303 nan 8.370 nan 0.000 0.512 45 D N 2.194 122.673 120.400 0.131 0.000 2.352 45 D HA 0.020 4.661 4.640 0.001 0.000 0.245 45 D C 0.996 177.367 176.300 0.118 0.000 1.224 45 D CA -0.254 53.809 54.000 0.105 0.000 0.879 45 D CB 0.928 41.776 40.800 0.078 0.000 1.057 45 D HN 0.032 nan 8.370 nan 0.000 0.491 46 K N 2.802 123.252 120.400 0.083 0.000 2.442 46 K HA -0.072 4.248 4.320 0.001 0.000 0.199 46 K C 0.716 177.356 176.600 0.067 0.000 1.044 46 K CA 0.454 56.781 56.287 0.067 0.000 0.941 46 K CB 0.049 32.577 32.500 0.048 0.000 0.759 46 K HN 0.444 nan 8.250 nan 0.000 0.472 47 N N 0.430 119.179 118.700 0.081 0.000 2.336 47 N HA -0.061 4.680 4.740 0.001 0.000 0.189 47 N C -0.182 175.405 175.510 0.129 0.000 1.113 47 N CA 0.188 53.285 53.050 0.078 0.000 0.858 47 N CB 0.119 38.643 38.487 0.062 0.000 0.970 47 N HN 0.245 nan 8.380 nan 0.000 0.471 48 H N 0.945 120.025 119.070 0.018 0.000 2.472 48 H HA 0.221 4.777 4.556 0.001 0.000 0.338 48 H C 1.117 176.450 175.328 0.009 0.000 1.133 48 H CA -0.757 55.300 56.048 0.015 0.000 1.216 48 H CB 0.876 30.653 29.762 0.024 0.000 1.497 48 H HN -0.028 nan 8.280 nan 0.000 0.500 49 N N 2.846 121.321 118.700 -0.375 0.000 2.571 49 N HA -0.041 4.700 4.740 0.001 0.000 0.189 49 N C -0.584 174.782 175.510 -0.239 0.000 1.154 49 N CA 0.542 53.436 53.050 -0.260 0.000 0.907 49 N CB 0.252 38.597 38.487 -0.236 0.000 0.977 49 N HN 0.447 nan 8.380 nan 0.000 0.449 50 K N -0.531 119.708 120.400 -0.269 0.000 2.536 50 K HA 0.333 4.654 4.320 0.001 0.000 0.269 50 K C -0.863 175.760 176.600 0.039 0.000 0.965 50 K CA -0.779 55.433 56.287 -0.126 0.000 0.860 50 K CB 2.328 34.738 32.500 -0.151 0.000 1.423 50 K HN -0.130 nan 8.250 nan 0.000 0.438 51 K N 1.294 121.699 120.400 0.007 0.000 2.202 51 K HA 0.429 4.749 4.320 0.001 0.000 0.264 51 K C -0.509 176.222 176.600 0.219 0.000 1.010 51 K CA -0.296 56.079 56.287 0.146 0.000 0.940 51 K CB 0.571 33.161 32.500 0.151 0.000 0.983 51 K HN 0.295 nan 8.250 nan 0.000 0.475 52 L N 2.502 123.946 121.223 0.367 0.000 2.370 52 L HA 0.514 4.854 4.340 0.001 0.000 0.266 52 L C -1.380 175.706 176.870 0.361 0.000 1.002 52 L CA -1.260 53.788 54.840 0.346 0.000 0.818 52 L CB 1.764 43.948 42.059 0.208 0.000 1.325 52 L HN 0.407 nan 8.230 nan 0.000 0.418 53 L N 3.023 124.388 121.223 0.237 0.000 2.406 53 L HA 0.577 4.917 4.340 0.001 0.000 0.272 53 L C -1.163 175.663 176.870 -0.073 0.000 0.980 53 L CA -0.313 54.433 54.840 -0.157 0.000 0.831 53 L CB 1.997 43.742 42.059 -0.523 0.000 1.253 53 L HN 0.223 nan 8.230 nan 0.000 0.406 54 V N 6.710 126.570 119.914 -0.091 0.000 2.347 54 V HA 0.470 4.590 4.120 0.001 0.000 0.280 54 V C 0.145 176.233 176.094 -0.009 0.000 1.021 54 V CA -0.311 61.993 62.300 0.006 0.000 0.847 54 V CB 1.258 33.112 31.823 0.052 0.000 0.990 54 V HN 0.595 nan 8.190 nan 0.000 0.444 55 I N 5.967 126.555 120.570 0.029 0.000 2.330 55 I HA 0.492 4.662 4.170 0.001 0.000 0.289 55 I C 0.221 176.401 176.117 0.104 0.000 1.001 55 I CA -0.455 60.863 61.300 0.030 0.000 1.193 55 I CB 1.157 39.152 38.000 -0.008 0.000 1.345 55 I HN 0.473 nan 8.210 nan 0.000 0.461 56 R N 4.185 124.762 120.500 0.127 0.000 2.295 56 R HA 0.382 4.722 4.340 0.001 0.000 0.324 56 R C -0.421 175.929 176.300 0.083 0.000 0.968 56 R CA -0.608 55.563 56.100 0.118 0.000 0.837 56 R CB 1.499 31.893 30.300 0.157 0.000 1.133 56 R HN 0.583 nan 8.270 nan 0.000 0.450 57 T N 0.676 115.260 114.554 0.049 0.000 2.738 57 T HA 0.390 4.740 4.350 0.001 0.000 0.298 57 T C 0.119 174.786 174.700 -0.056 0.000 0.962 57 T CA -0.747 61.403 62.100 0.083 0.000 0.972 57 T CB 1.367 70.336 68.868 0.168 0.000 0.928 57 T HN 0.429 nan 8.240 nan 0.000 0.474 58 K N 1.972 122.372 120.400 -0.001 0.000 2.041 58 K HA 0.825 5.145 4.320 0.001 0.000 0.277 58 K C 0.909 177.499 176.600 -0.016 0.000 0.965 58 K CA -0.701 55.518 56.287 -0.113 0.000 1.138 58 K CB 0.086 32.519 32.500 -0.112 0.000 3.194 58 K HN 0.859 nan 8.250 nan 0.000 1.085 59 G N 0.419 109.195 108.800 -0.040 0.000 2.593 59 G HA2 -0.206 3.754 3.960 0.001 0.000 0.237 59 G HA3 -0.206 3.754 3.960 0.001 0.000 0.237 59 G C -0.504 174.425 174.900 0.048 0.000 1.312 59 G CA -0.015 45.117 45.100 0.055 0.000 0.896 59 G HN 0.808 nan 8.290 nan 0.000 0.574 60 T N -1.792 112.852 114.554 0.150 0.000 3.012 60 T HA 0.593 4.943 4.350 0.001 0.000 0.330 60 T C -0.702 174.089 174.700 0.152 0.000 1.321 60 T CA -0.210 61.906 62.100 0.027 0.000 1.067 60 T CB 1.159 69.983 68.868 -0.074 0.000 1.235 60 T HN 1.138 nan 8.240 nan 0.000 0.479 61 I N 3.774 124.422 120.570 0.130 0.000 2.304 61 I HA 0.563 4.734 4.170 0.001 0.000 0.291 61 I C 1.194 177.458 176.117 0.245 0.000 1.018 61 I CA -0.931 60.530 61.300 0.269 0.000 1.260 61 I CB 1.258 39.520 38.000 0.437 0.000 1.390 61 I HN 0.950 nan 8.210 nan 0.000 0.475 62 A N 4.688 127.652 122.820 0.240 0.000 2.520 62 A HA 0.345 4.666 4.320 0.001 0.000 0.235 62 A C 1.379 179.157 177.584 0.323 0.000 1.065 62 A CA 0.447 52.612 52.037 0.214 0.000 0.764 62 A CB 0.212 19.316 19.000 0.173 0.000 1.002 62 A HN 0.962 nan 8.150 nan 0.000 0.502 63 G N -0.861 108.122 108.800 0.306 0.000 2.404 63 G HA2 0.123 4.083 3.960 0.001 0.000 0.213 63 G HA3 0.123 4.083 3.960 0.001 0.000 0.213 63 G C 0.573 175.623 174.900 0.251 0.000 1.189 63 G CA 0.768 46.109 45.100 0.402 0.000 0.796 63 G HN 0.979 nan 8.290 nan 0.000 0.532 64 Q N -1.861 118.050 119.800 0.186 0.000 2.506 64 Q HA -0.229 4.112 4.340 0.001 0.000 0.268 64 Q C -0.405 175.663 176.000 0.113 0.000 1.002 64 Q CA 0.184 56.053 55.803 0.110 0.000 1.052 64 Q CB -2.154 26.606 28.738 0.038 0.000 1.383 64 Q HN 0.640 nan 8.270 nan 0.000 0.537 65 Y N 2.441 122.759 120.300 0.031 0.000 2.729 65 Y HA 0.052 4.602 4.550 0.001 0.000 0.331 65 Y C 0.526 176.396 175.900 -0.051 0.000 1.208 65 Y CA 0.984 59.077 58.100 -0.011 0.000 1.521 65 Y CB 0.332 38.766 38.460 -0.043 0.000 1.233 65 Y HN 0.173 nan 8.280 nan 0.000 0.539 66 R N 3.697 124.048 120.500 -0.250 0.000 2.604 66 R HA 0.470 4.811 4.340 0.001 0.000 0.261 66 R C -2.323 173.838 176.300 -0.231 0.000 1.080 66 R CA -1.006 54.988 56.100 -0.177 0.000 0.917 66 R CB 0.400 30.669 30.300 -0.052 0.000 1.252 66 R HN 0.359 nan 8.270 nan 0.000 0.456 67 V N 4.912 124.680 119.914 -0.243 0.000 2.287 67 V HA 0.026 4.147 4.120 0.001 0.000 0.246 67 V C 0.503 176.536 176.094 -0.102 0.000 1.165 67 V CA -0.094 62.033 62.300 -0.288 0.000 1.088 67 V CB -1.149 30.547 31.823 -0.211 0.000 1.242 67 V HN 0.797 nan 8.190 nan 0.000 0.497 68 Y N 2.164 122.366 120.300 -0.163 0.000 2.490 68 Y HA 0.318 4.868 4.550 0.001 0.000 0.285 68 Y C 1.201 177.083 175.900 -0.030 0.000 1.117 68 Y CA 0.070 58.109 58.100 -0.100 0.000 1.262 68 Y CB 0.120 38.489 38.460 -0.150 0.000 1.043 68 Y HN 0.450 nan 8.280 nan 0.000 0.553 69 S N 0.758 115.855 115.700 -1.005 0.000 2.454 69 S HA 0.440 4.910 4.470 0.001 0.000 0.306 69 S C -1.118 173.330 174.600 -0.253 0.000 1.100 69 S CA -0.615 57.168 58.200 -0.695 0.000 1.087 69 S CB 1.062 63.693 63.200 -0.947 0.000 1.019 69 S HN 0.489 nan 8.310 nan 0.000 0.480 70 E N 3.369 123.497 120.200 -0.119 0.000 2.302 70 E HA 0.260 4.611 4.350 0.001 0.000 0.263 70 E C -1.310 175.292 176.600 0.004 0.000 0.897 70 E CA -0.228 56.161 56.400 -0.018 0.000 0.809 70 E CB 0.941 30.642 29.700 0.001 0.000 1.270 70 E HN 0.710 nan 8.360 nan 0.000 0.410 71 E N 3.359 123.579 120.200 0.033 0.000 3.312 71 E HA 0.399 4.749 4.350 0.001 0.000 0.215 71 E C -0.005 176.631 176.600 0.060 0.000 1.160 71 E CA -0.270 56.155 56.400 0.041 0.000 1.267 71 E CB 1.216 30.943 29.700 0.044 0.000 1.361 71 E HN 0.805 nan 8.360 nan 0.000 0.433 72 G N 0.803 109.635 108.800 0.053 0.000 2.710 72 G HA2 -0.189 3.772 3.960 0.001 0.000 0.668 72 G HA3 -0.189 3.772 3.960 0.001 0.000 0.668 72 G C 0.543 175.489 174.900 0.076 0.000 1.320 72 G CA -0.495 44.639 45.100 0.056 0.000 0.860 72 G HN 0.373 nan 8.290 nan 0.000 0.538 73 A N -0.584 122.276 122.820 0.066 0.000 2.168 73 A HA 0.151 4.471 4.320 0.001 0.000 0.215 73 A C 1.789 179.468 177.584 0.157 0.000 1.152 73 A CA 1.853 53.938 52.037 0.080 0.000 0.716 73 A CB -0.311 18.703 19.000 0.022 0.000 0.794 73 A HN 0.690 nan 8.150 nan 0.000 0.465 74 N N -1.087 117.713 118.700 0.165 0.000 2.236 74 N HA 0.096 4.836 4.740 0.001 0.000 0.196 74 N C -0.631 175.103 175.510 0.373 0.000 1.114 74 N CA 0.141 53.347 53.050 0.261 0.000 0.859 74 N CB 0.370 38.972 38.487 0.192 0.000 0.982 74 N HN 0.294 nan 8.380 nan 0.000 0.493 75 K N 0.328 120.891 120.400 0.273 0.000 2.501 75 K HA 0.450 4.771 4.320 0.001 0.000 0.252 75 K C -1.371 175.339 176.600 0.185 0.000 0.934 75 K CA -0.510 55.927 56.287 0.249 0.000 0.797 75 K CB 2.672 35.280 32.500 0.180 0.000 1.270 75 K HN -0.190 nan 8.250 nan 0.000 0.431 76 S N 0.376 116.199 115.700 0.205 0.000 2.547 76 S HA 0.756 5.227 4.470 0.001 0.000 0.270 76 S C -1.511 173.279 174.600 0.316 0.000 1.150 76 S CA -0.601 57.731 58.200 0.219 0.000 0.850 76 S CB 1.709 65.097 63.200 0.313 0.000 1.118 76 S HN 0.760 nan 8.310 nan 0.000 0.461 77 G N 1.242 110.094 108.800 0.088 0.000 2.524 77 G HA2 0.671 4.632 3.960 0.001 0.000 0.310 77 G HA3 0.671 4.632 3.960 0.001 0.000 0.310 77 G C -1.877 172.915 174.900 -0.180 0.000 1.279 77 G CA -0.592 44.538 45.100 0.051 0.000 0.974 77 G HN 0.826 nan 8.290 nan 0.000 0.484 78 L N 1.903 123.080 121.223 -0.077 0.000 2.349 78 L HA 0.851 5.191 4.340 0.001 0.000 0.278 78 L C 0.202 177.203 176.870 0.219 0.000 0.996 78 L CA -0.662 54.027 54.840 -0.250 0.000 0.825 78 L CB 1.588 43.154 42.059 -0.821 0.000 1.243 78 L HN 0.732 nan 8.230 nan 0.000 0.412 79 A N 6.036 128.943 122.820 0.144 0.000 2.301 79 A HA 0.777 5.097 4.320 0.001 0.000 0.298 79 A C -1.138 176.479 177.584 0.055 0.000 1.185 79 A CA -0.454 51.614 52.037 0.051 0.000 0.830 79 A CB 0.343 19.024 19.000 -0.531 0.000 1.112 79 A HN 0.848 nan 8.150 nan 0.000 0.508 80 W N 2.039 123.312 121.300 -0.046 0.000 3.167 80 W HA 0.550 5.210 4.660 0.001 0.000 0.324 80 W C -3.370 173.169 176.519 0.033 0.000 1.230 80 W CA -2.761 54.562 57.345 -0.037 0.000 1.184 80 W CB 1.140 30.538 29.460 -0.104 0.000 1.414 80 W HN 0.437 nan 8.180 nan 0.000 0.551 81 P HA 0.039 nan 4.420 nan 0.000 0.274 81 P C 0.841 178.111 177.300 -0.050 0.000 1.291 81 P CA 0.257 63.290 63.100 -0.112 0.000 0.815 81 P CB 1.042 32.612 31.700 -0.218 0.000 0.897 82 S N 2.988 118.436 115.700 -0.419 0.000 2.501 82 S HA 0.377 4.847 4.470 0.001 0.000 0.220 82 S C 0.765 175.387 174.600 0.037 0.000 0.997 82 S CA 0.046 58.078 58.200 -0.280 0.000 0.919 82 S CB 0.029 62.889 63.200 -0.566 0.000 0.778 82 S HN 0.612 nan 8.310 nan 0.000 0.523 83 A N 0.274 123.022 122.820 -0.120 0.000 2.566 83 A HA 0.698 5.019 4.320 0.001 0.000 0.297 83 A C -1.642 175.801 177.584 -0.236 0.000 1.059 83 A CA -0.784 51.230 52.037 -0.038 0.000 0.691 83 A CB 0.712 19.724 19.000 0.019 0.000 1.282 83 A HN 0.270 nan 8.150 nan 0.000 0.401 84 F N 1.239 121.259 119.950 0.116 0.000 2.495 84 F HA 0.662 5.189 4.527 0.001 0.000 0.327 84 F C 0.449 176.311 175.800 0.103 0.000 1.103 84 F CA -0.240 57.820 58.000 0.100 0.000 0.949 84 F CB 2.564 41.595 39.000 0.051 0.000 1.142 84 F HN 0.481 nan 8.300 nan 0.000 0.457 85 K N 2.174 122.752 120.400 0.298 0.000 2.469 85 K HA 0.824 5.145 4.320 0.001 0.000 0.254 85 K C -1.737 174.978 176.600 0.192 0.000 0.939 85 K CA -1.062 55.364 56.287 0.231 0.000 0.812 85 K CB 3.254 35.844 32.500 0.149 0.000 1.301 85 K HN 0.320 nan 8.250 nan 0.000 0.433 86 V N 2.487 122.541 119.914 0.233 0.000 2.623 86 V HA 0.326 4.446 4.120 0.001 0.000 0.304 86 V C -1.172 175.092 176.094 0.284 0.000 1.054 86 V CA -0.792 61.608 62.300 0.166 0.000 0.882 86 V CB 1.803 33.748 31.823 0.202 0.000 1.002 86 V HN 0.746 nan 8.190 nan 0.000 0.424 87 Q N 4.475 124.416 119.800 0.235 0.000 2.389 87 Q HA 0.812 5.153 4.340 0.001 0.000 0.277 87 Q C -1.849 174.276 176.000 0.209 0.000 1.082 87 Q CA -0.881 55.034 55.803 0.187 0.000 0.810 87 Q CB 3.164 31.968 28.738 0.109 0.000 1.374 87 Q HN 0.526 nan 8.270 nan 0.000 0.422 88 L N 1.410 122.735 121.223 0.169 0.000 2.386 88 L HA 0.545 4.885 4.340 0.001 0.000 0.271 88 L C -0.818 176.117 176.870 0.109 0.000 0.993 88 L CA -0.331 54.609 54.840 0.167 0.000 0.819 88 L CB 2.161 44.337 42.059 0.195 0.000 1.294 88 L HN 0.561 nan 8.230 nan 0.000 0.414 89 Q N 2.499 122.366 119.800 0.110 0.000 2.271 89 Q HA 0.639 4.980 4.340 0.001 0.000 0.268 89 Q C -1.849 174.205 176.000 0.090 0.000 1.021 89 Q CA -0.534 55.319 55.803 0.083 0.000 0.802 89 Q CB 1.983 30.762 28.738 0.068 0.000 1.282 89 Q HN 0.590 nan 8.270 nan 0.000 0.431 90 L N 5.357 126.630 121.223 0.083 0.000 2.289 90 L HA 0.551 4.892 4.340 0.001 0.000 0.285 90 L C -2.107 174.806 176.870 0.071 0.000 1.049 90 L CA -1.988 52.906 54.840 0.090 0.000 0.804 90 L CB 1.097 43.216 42.059 0.100 0.000 1.195 90 L HN 0.511 nan 8.230 nan 0.000 0.428 91 P HA 0.023 nan 4.420 nan 0.000 0.271 91 P C -0.359 176.969 177.300 0.047 0.000 1.233 91 P CA -0.143 62.989 63.100 0.054 0.000 0.789 91 P CB 0.580 32.312 31.700 0.054 0.000 0.951 92 D N -0.395 120.027 120.400 0.036 0.000 2.312 92 D HA -0.116 4.525 4.640 0.001 0.000 0.211 92 D C 1.024 177.342 176.300 0.029 0.000 0.964 92 D CA 0.778 54.796 54.000 0.030 0.000 0.877 92 D CB -0.485 40.328 40.800 0.022 0.000 0.924 92 D HN 0.422 nan 8.370 nan 0.000 0.515 93 N N 0.667 119.388 118.700 0.033 0.000 2.276 93 N HA -0.046 4.694 4.740 0.001 0.000 0.212 93 N C -0.317 175.217 175.510 0.039 0.000 1.127 93 N CA 0.192 53.261 53.050 0.032 0.000 0.834 93 N CB 0.356 38.861 38.487 0.030 0.000 1.014 93 N HN 0.038 nan 8.380 nan 0.000 0.491 94 E N 0.446 120.675 120.200 0.047 0.000 2.214 94 E HA 0.104 4.455 4.350 0.001 0.000 0.274 94 E C 0.366 176.991 176.600 0.041 0.000 0.977 94 E CA -0.538 55.898 56.400 0.060 0.000 0.827 94 E CB 3.018 32.771 29.700 0.088 0.000 1.130 94 E HN -0.085 nan 8.360 nan 0.000 0.394 95 V N 1.199 121.130 119.914 0.028 0.000 3.307 95 V HA 0.187 4.308 4.120 0.001 0.000 0.253 95 V C 0.620 176.700 176.094 -0.024 0.000 1.149 95 V CA 0.851 63.147 62.300 -0.008 0.000 1.112 95 V CB 0.077 31.879 31.823 -0.034 0.000 0.777 95 V HN 0.680 nan 8.190 nan 0.000 0.464 96 A N 0.529 123.352 122.820 0.005 0.000 2.406 96 A HA 0.525 4.845 4.320 0.001 0.000 0.243 96 A C -0.066 177.550 177.584 0.053 0.000 1.082 96 A CA 0.145 52.187 52.037 0.009 0.000 0.786 96 A CB 0.210 19.323 19.000 0.188 0.000 1.029 96 A HN 0.687 nan 8.150 nan 0.000 0.495 97 Q N 0.027 119.860 119.800 0.055 0.000 2.389 97 Q HA 0.488 4.829 4.340 0.001 0.000 0.277 97 Q C -1.207 174.855 176.000 0.104 0.000 1.082 97 Q CA -0.628 55.217 55.803 0.069 0.000 0.810 97 Q CB 2.336 31.096 28.738 0.036 0.000 1.374 97 Q HN 0.709 nan 8.270 nan 0.000 0.422 98 I N 1.256 121.895 120.570 0.115 0.000 2.471 98 I HA -0.022 4.148 4.170 0.001 0.000 0.286 98 I C 0.917 177.114 176.117 0.134 0.000 1.079 98 I CA 0.485 61.876 61.300 0.153 0.000 1.398 98 I CB 1.059 39.163 38.000 0.173 0.000 1.403 98 I HN 0.705 nan 8.210 nan 0.000 0.530 99 S N 3.633 119.395 115.700 0.104 0.000 2.545 99 S HA 0.103 4.574 4.470 0.001 0.000 0.232 99 S C 0.185 174.719 174.600 -0.109 0.000 1.070 99 S CA 0.241 58.460 58.200 0.033 0.000 0.923 99 S CB 0.294 63.522 63.200 0.047 0.000 0.806 99 S HN 0.783 nan 8.310 nan 0.000 0.506 100 D N -1.324 118.970 120.400 -0.178 0.000 2.665 100 D HA 0.500 5.141 4.640 0.001 0.000 0.287 100 D C -1.893 174.169 176.300 -0.397 0.000 1.266 100 D CA -0.380 53.285 54.000 -0.559 0.000 0.830 100 D CB 1.728 42.380 40.800 -0.246 0.000 1.356 100 D HN 0.315 nan 8.370 nan 0.000 0.437 101 Y N -1.320 119.106 120.300 0.211 0.000 2.662 101 Y HA 0.635 5.186 4.550 0.001 0.000 0.334 101 Y C -1.763 174.406 175.900 0.449 0.000 1.185 101 Y CA -1.246 57.059 58.100 0.342 0.000 1.074 101 Y CB 1.205 39.796 38.460 0.219 0.000 1.330 101 Y HN 0.354 nan 8.280 nan 0.000 0.458 102 Y N 2.658 123.317 120.300 0.598 0.000 2.521 102 Y HA 0.582 5.133 4.550 0.001 0.000 0.332 102 Y C -2.998 173.120 175.900 0.365 0.000 1.121 102 Y CA -2.133 56.219 58.100 0.420 0.000 1.037 102 Y CB 2.851 41.443 38.460 0.220 0.000 1.330 102 Y HN 0.502 nan 8.280 nan 0.000 0.452 103 P HA 0.378 nan 4.420 nan 0.000 0.275 103 P C -1.094 176.162 177.300 -0.072 0.000 1.266 103 P CA -0.113 62.545 63.100 -0.737 0.000 0.793 103 P CB 1.628 33.055 31.700 -0.456 0.000 1.074 104 R N -0.546 119.842 120.500 -0.185 0.000 3.018 104 R HA 0.443 4.783 4.340 0.001 0.000 0.243 104 R C -0.104 176.188 176.300 -0.014 0.000 1.315 104 R CA -1.023 55.082 56.100 0.008 0.000 1.039 104 R CB 0.379 30.739 30.300 0.100 0.000 1.315 104 R HN 0.388 nan 8.270 nan 0.000 0.492 105 N N 1.213 119.911 118.700 -0.004 0.000 2.458 105 N HA 0.094 4.834 4.740 0.001 0.000 0.270 105 N C -0.646 174.875 175.510 0.018 0.000 1.102 105 N CA 0.025 53.075 53.050 -0.001 0.000 0.967 105 N CB 1.353 39.831 38.487 -0.015 0.000 1.078 105 N HN 0.508 nan 8.380 nan 0.000 0.471 106 S N 1.304 117.018 115.700 0.024 0.000 2.565 106 S HA 0.534 5.005 4.470 0.001 0.000 0.290 106 S C 0.316 174.934 174.600 0.031 0.000 1.150 106 S CA -0.926 57.295 58.200 0.035 0.000 1.058 106 S CB 0.988 64.215 63.200 0.043 0.000 1.032 106 S HN 0.385 nan 8.310 nan 0.000 0.510 107 I N 3.027 123.616 120.570 0.033 0.000 2.436 107 I HA 0.138 4.308 4.170 0.001 0.000 0.289 107 I C 0.187 176.323 176.117 0.031 0.000 1.083 107 I CA -0.304 61.012 61.300 0.027 0.000 1.372 107 I CB 0.233 38.248 38.000 0.025 0.000 1.408 107 I HN 0.633 nan 8.210 nan 0.000 0.516 108 D N 4.912 125.329 120.400 0.029 0.000 2.358 108 D HA 0.309 4.949 4.640 0.001 0.000 0.244 108 D C 0.339 176.659 176.300 0.034 0.000 1.163 108 D CA 0.176 54.198 54.000 0.037 0.000 0.945 108 D CB 1.502 42.324 40.800 0.037 0.000 1.152 108 D HN 0.581 nan 8.370 nan 0.000 0.451 109 T N -2.563 112.020 114.554 0.048 0.000 2.865 109 T HA 0.675 5.025 4.350 0.001 0.000 0.294 109 T C -0.859 173.882 174.700 0.068 0.000 1.119 109 T CA -0.967 61.161 62.100 0.046 0.000 1.007 109 T CB 2.888 71.786 68.868 0.050 0.000 1.225 109 T HN 0.468 nan 8.240 nan 0.000 0.515 110 K N 0.330 120.770 120.400 0.067 0.000 2.556 110 K HA 0.535 4.856 4.320 0.001 0.000 0.274 110 K C -1.438 175.226 176.600 0.106 0.000 0.966 110 K CA -0.647 55.700 56.287 0.101 0.000 0.865 110 K CB 2.110 34.627 32.500 0.029 0.000 1.444 110 K HN 0.909 nan 8.250 nan 0.000 0.433 111 E N 0.833 121.109 120.200 0.127 0.000 2.214 111 E HA 0.363 4.714 4.350 0.001 0.000 0.274 111 E C -1.557 175.134 176.600 0.152 0.000 0.977 111 E CA -0.779 55.695 56.400 0.123 0.000 0.827 111 E CB 1.122 30.877 29.700 0.091 0.000 1.130 111 E HN 0.502 nan 8.360 nan 0.000 0.394 112 Y N 2.857 123.183 120.300 0.043 0.000 2.391 112 Y HA 0.399 4.950 4.550 0.001 0.000 0.341 112 Y C -1.118 174.819 175.900 0.061 0.000 0.965 112 Y CA -0.649 57.480 58.100 0.049 0.000 1.067 112 Y CB 1.545 40.023 38.460 0.030 0.000 1.199 112 Y HN 0.535 nan 8.280 nan 0.000 0.450 113 N N 3.420 122.068 118.700 -0.087 0.000 2.346 113 N HA 0.439 5.179 4.740 0.001 0.000 0.289 113 N C -1.595 173.943 175.510 0.048 0.000 1.027 113 N CA -0.670 52.396 53.050 0.026 0.000 0.864 113 N CB 1.765 40.234 38.487 -0.030 0.000 1.370 113 N HN 0.366 nan 8.380 nan 0.000 0.481 114 S N 0.980 116.783 115.700 0.171 0.000 2.478 114 S HA 0.475 4.946 4.470 0.001 0.000 0.312 114 S C -0.576 174.027 174.600 0.005 0.000 1.094 114 S CA -0.476 57.812 58.200 0.146 0.000 1.081 114 S CB 1.680 65.075 63.200 0.325 0.000 1.007 114 S HN 0.369 nan 8.310 nan 0.000 0.475 115 T N 3.329 117.819 114.554 -0.106 0.000 2.848 115 T HA 0.558 4.909 4.350 0.001 0.000 0.285 115 T C -1.226 173.424 174.700 -0.085 0.000 0.995 115 T CA -0.453 61.602 62.100 -0.075 0.000 0.970 115 T CB 1.214 70.037 68.868 -0.074 0.000 0.976 115 T HN 0.394 nan 8.240 nan 0.000 0.441 116 L N 3.464 124.670 121.223 -0.028 0.000 2.349 116 L HA 0.752 5.093 4.340 0.001 0.000 0.278 116 L C -0.806 176.080 176.870 0.028 0.000 0.996 116 L CA 0.111 54.957 54.840 0.009 0.000 0.825 116 L CB 1.699 43.791 42.059 0.055 0.000 1.243 116 L HN 0.648 nan 8.230 nan 0.000 0.412 117 T N 4.861 119.427 114.554 0.019 0.000 2.881 117 T HA 0.645 4.996 4.350 0.001 0.000 0.290 117 T C -1.357 173.352 174.700 0.015 0.000 1.000 117 T CA -0.257 61.815 62.100 -0.046 0.000 0.978 117 T CB 1.086 69.901 68.868 -0.089 0.000 0.997 117 T HN 0.481 nan 8.240 nan 0.000 0.443 118 Y N -0.203 120.009 120.300 -0.146 0.000 2.553 118 Y HA 0.932 5.483 4.550 0.001 0.000 0.347 118 Y C -0.182 175.503 175.900 -0.357 0.000 1.019 118 Y CA -1.410 56.556 58.100 -0.223 0.000 1.032 118 Y CB 1.501 39.830 38.460 -0.217 0.000 1.284 118 Y HN 0.922 nan 8.280 nan 0.000 0.466 119 G N 1.123 109.704 108.800 -0.365 0.000 2.677 119 G HA2 0.656 4.616 3.960 0.001 0.000 0.291 119 G HA3 0.656 4.616 3.960 0.001 0.000 0.291 119 G C -2.377 172.184 174.900 -0.565 0.000 1.435 119 G CA -1.010 43.769 45.100 -0.534 0.000 0.826 119 G HN 0.456 nan 8.290 nan 0.000 0.491 120 F N 0.451 120.426 119.950 0.043 0.000 2.611 120 F HA 0.706 5.234 4.527 0.001 0.000 0.324 120 F C 0.095 175.907 175.800 0.020 0.000 1.061 120 F CA -1.267 56.756 58.000 0.040 0.000 0.954 120 F CB 2.652 41.680 39.000 0.047 0.000 1.301 120 F HN 0.582 nan 8.300 nan 0.000 0.482 121 N N -0.317 118.514 118.700 0.219 0.000 2.555 121 N HA 0.526 5.266 4.740 0.001 0.000 0.265 121 N C -1.169 174.393 175.510 0.086 0.000 1.135 121 N CA -0.625 52.495 53.050 0.116 0.000 0.925 121 N CB 1.745 40.274 38.487 0.071 0.000 1.662 121 N HN 0.810 nan 8.380 nan 0.000 0.489 122 G N 0.058 108.894 108.800 0.060 0.000 2.601 122 G HA2 0.616 4.577 3.960 0.001 0.000 0.317 122 G HA3 0.616 4.577 3.960 0.001 0.000 0.317 122 G C -1.010 173.908 174.900 0.030 0.000 1.246 122 G CA -0.555 44.569 45.100 0.040 0.000 1.012 122 G HN 0.802 nan 8.290 nan 0.000 0.494 123 N N -1.835 116.878 118.700 0.022 0.000 3.126 123 N HA 0.368 5.108 4.740 0.001 0.000 0.233 123 N C -1.623 173.895 175.510 0.013 0.000 1.069 123 N CA -0.349 52.711 53.050 0.017 0.000 1.071 123 N CB 1.846 40.344 38.487 0.019 0.000 1.683 123 N HN 0.399 nan 8.380 nan 0.000 0.586 124 V N 1.722 121.643 119.914 0.011 0.000 2.789 124 V HA 0.713 4.833 4.120 0.001 0.000 0.311 124 V C -0.269 175.829 176.094 0.007 0.000 1.073 124 V CA -0.440 61.865 62.300 0.008 0.000 0.921 124 V CB 2.008 33.835 31.823 0.007 0.000 1.009 124 V HN 0.749 nan 8.190 nan 0.000 0.426 125 T N 1.884 116.442 114.554 0.006 0.000 2.924 125 T HA 0.883 5.234 4.350 0.001 0.000 0.291 125 T C -0.101 174.602 174.700 0.005 0.000 1.045 125 T CA -0.563 61.540 62.100 0.006 0.000 1.015 125 T CB 2.014 70.885 68.868 0.006 0.000 1.103 125 T HN 1.185 nan 8.240 nan 0.000 0.496 126 G N 1.245 110.048 108.800 0.004 0.000 2.733 126 G HA2 0.575 4.536 3.960 0.001 0.000 0.297 126 G HA3 0.575 4.536 3.960 0.001 0.000 0.297 126 G C -2.075 172.827 174.900 0.003 0.000 1.452 126 G CA -0.929 44.173 45.100 0.004 0.000 0.940 126 G HN 0.752 nan 8.290 nan 0.000 0.547 127 D N -0.580 119.822 120.400 0.003 0.000 2.450 127 D HA 0.464 5.104 4.640 0.001 0.000 0.238 127 D C 0.333 176.635 176.300 0.002 0.000 1.020 127 D CA -0.777 53.225 54.000 0.003 0.000 1.010 127 D CB 1.291 42.093 40.800 0.003 0.000 1.342 127 D HN 0.309 nan 8.370 nan 0.000 0.530 128 D N -1.399 119.003 120.400 0.002 0.000 2.396 128 D HA -0.040 4.600 4.640 0.001 0.000 0.255 128 D C 0.643 176.944 176.300 0.002 0.000 1.224 128 D CA 0.072 54.073 54.000 0.002 0.000 0.894 128 D CB -0.961 39.840 40.800 0.002 0.000 0.939 128 D HN 0.427 nan 8.370 nan 0.000 0.506 129 T N -5.841 108.714 114.554 0.002 0.000 3.275 129 T HA 0.486 4.836 4.350 0.001 0.000 0.298 129 T C 1.471 176.172 174.700 0.002 0.000 0.988 129 T CA -0.015 62.086 62.100 0.002 0.000 0.936 129 T CB 0.292 69.161 68.868 0.002 0.000 1.159 129 T HN 0.273 nan 8.240 nan 0.000 0.519 130 G N 2.098 110.900 108.800 0.002 0.000 2.267 130 G HA2 -0.320 3.640 3.960 0.001 0.000 0.257 130 G HA3 -0.320 3.640 3.960 0.001 0.000 0.257 130 G C 0.075 174.976 174.900 0.002 0.000 0.998 130 G CA 0.323 45.424 45.100 0.002 0.000 0.620 130 G HN 0.897 nan 8.290 nan 0.000 0.529 131 K N 0.948 121.350 120.400 0.002 0.000 2.448 131 K HA 0.392 4.713 4.320 0.001 0.000 0.278 131 K C -0.160 176.442 176.600 0.003 0.000 1.009 131 K CA 0.032 56.320 56.287 0.003 0.000 0.995 131 K CB 0.089 32.591 32.500 0.003 0.000 0.917 131 K HN 0.115 nan 8.250 nan 0.000 0.481 132 I N 3.569 124.141 120.570 0.003 0.000 2.499 132 I HA 0.329 4.500 4.170 0.001 0.000 0.288 132 I C 0.382 176.501 176.117 0.004 0.000 1.048 132 I CA -0.447 60.855 61.300 0.003 0.000 1.062 132 I CB 1.164 39.166 38.000 0.003 0.000 1.238 132 I HN 0.838 nan 8.210 nan 0.000 0.426 133 G N 3.236 112.039 108.800 0.004 0.000 2.511 133 G HA2 0.813 4.773 3.960 0.001 0.000 0.318 133 G HA3 0.813 4.773 3.960 0.001 0.000 0.318 133 G C -0.752 174.152 174.900 0.006 0.000 1.210 133 G CA -0.788 44.316 45.100 0.005 0.000 0.969 133 G HN 0.779 nan 8.290 nan 0.000 0.484 134 G N -1.213 107.590 108.800 0.006 0.000 2.612 134 G HA2 0.654 4.615 3.960 0.001 0.000 0.298 134 G HA3 0.654 4.615 3.960 0.001 0.000 0.298 134 G C -2.050 172.856 174.900 0.010 0.000 1.336 134 G CA -0.556 44.548 45.100 0.008 0.000 0.953 134 G HN 0.964 nan 8.290 nan 0.000 0.482 135 L N 1.002 122.233 121.223 0.013 0.000 2.493 135 L HA 0.772 5.112 4.340 0.001 0.000 0.265 135 L C -1.312 175.571 176.870 0.022 0.000 0.954 135 L CA -0.744 54.107 54.840 0.017 0.000 0.844 135 L CB 1.779 43.849 42.059 0.018 0.000 1.302 135 L HN 0.500 nan 8.230 nan 0.000 0.405 136 I N 4.245 124.831 120.570 0.026 0.000 2.534 136 I HA 0.778 4.949 4.170 0.001 0.000 0.288 136 I C 0.077 176.223 176.117 0.049 0.000 1.077 136 I CA -0.421 60.899 61.300 0.034 0.000 1.051 136 I CB 2.082 40.093 38.000 0.018 0.000 1.234 136 I HN 0.756 nan 8.210 nan 0.000 0.425 137 G N 3.724 112.570 108.800 0.077 0.000 2.766 137 G HA2 0.919 4.880 3.960 0.001 0.000 0.288 137 G HA3 0.919 4.880 3.960 0.001 0.000 0.288 137 G C -1.870 173.128 174.900 0.163 0.000 1.408 137 G CA -0.542 44.614 45.100 0.093 0.000 0.852 137 G HN 0.797 nan 8.290 nan 0.000 0.487 138 A N -0.354 122.560 122.820 0.156 0.000 2.593 138 A HA 0.922 5.243 4.320 0.001 0.000 0.290 138 A C -1.138 176.503 177.584 0.095 0.000 1.126 138 A CA -0.525 51.636 52.037 0.206 0.000 0.695 138 A CB 2.052 21.248 19.000 0.327 0.000 1.290 138 A HN 1.775 nan 8.150 nan 0.000 0.414 139 N N -1.713 117.015 118.700 0.047 0.000 2.636 139 N HA 0.569 5.309 4.740 0.001 0.000 0.261 139 N C -1.715 173.805 175.510 0.015 0.000 1.195 139 N CA -0.591 52.472 53.050 0.022 0.000 0.902 139 N CB 1.603 40.092 38.487 0.003 0.000 1.627 139 N HN 0.562 nan 8.380 nan 0.000 0.491 140 V N -0.298 119.631 119.914 0.025 0.000 2.876 140 V HA 0.871 4.992 4.120 0.001 0.000 0.312 140 V C -0.765 175.340 176.094 0.018 0.000 1.085 140 V CA -0.646 61.677 62.300 0.037 0.000 0.945 140 V CB 1.798 33.641 31.823 0.033 0.000 1.017 140 V HN 0.870 nan 8.190 nan 0.000 0.428 141 S N 3.706 119.415 115.700 0.015 0.000 2.614 141 S HA 0.727 5.198 4.470 0.001 0.000 0.275 141 S C -1.390 173.196 174.600 -0.023 0.000 1.161 141 S CA -0.427 57.768 58.200 -0.008 0.000 0.969 141 S CB 0.928 64.115 63.200 -0.023 0.000 1.059 141 S HN 0.566 nan 8.310 nan 0.000 0.482 142 I N 3.896 124.442 120.570 -0.041 0.000 2.389 142 I HA 0.589 4.759 4.170 0.001 0.000 0.288 142 I C 0.576 176.600 176.117 -0.155 0.000 0.999 142 I CA -0.612 60.630 61.300 -0.097 0.000 1.129 142 I CB 1.894 39.854 38.000 -0.066 0.000 1.288 142 I HN 0.725 nan 8.210 nan 0.000 0.444 143 G N 4.740 113.392 108.800 -0.246 0.000 2.519 143 G HA2 0.639 4.600 3.960 0.001 0.000 0.307 143 G HA3 0.639 4.600 3.960 0.001 0.000 0.307 143 G C -1.324 173.326 174.900 -0.417 0.000 1.266 143 G CA -0.299 44.663 45.100 -0.230 0.000 0.970 143 G HN 0.538 nan 8.290 nan 0.000 0.481 144 H N -0.030 119.008 119.070 -0.053 0.000 2.759 144 H HA 0.550 5.107 4.556 0.001 0.000 0.354 144 H C -0.830 174.369 175.328 -0.214 0.000 1.074 144 H CA -0.292 55.667 56.048 -0.149 0.000 1.226 144 H CB 2.490 32.187 29.762 -0.108 0.000 1.648 144 H HN 0.424 nan 8.280 nan 0.000 0.529 145 T N 3.404 117.839 114.554 -0.198 0.000 2.848 145 T HA 0.278 4.629 4.350 0.001 0.000 0.285 145 T C -0.501 174.041 174.700 -0.263 0.000 0.995 145 T CA -0.652 61.347 62.100 -0.168 0.000 0.970 145 T CB 1.637 70.448 68.868 -0.095 0.000 0.976 145 T HN 0.220 nan 8.240 nan 0.000 0.441 146 L N 3.791 124.933 121.223 -0.135 0.000 2.296 146 L HA 0.629 4.969 4.340 0.001 0.000 0.286 146 L C -0.744 176.194 176.870 0.112 0.000 1.023 146 L CA -0.150 54.662 54.840 -0.047 0.000 0.812 146 L CB 0.623 42.681 42.059 -0.001 0.000 1.223 146 L HN 0.471 nan 8.230 nan 0.000 0.421 147 K N 5.667 126.158 120.400 0.153 0.000 2.345 147 K HA 0.641 4.961 4.320 0.001 0.000 0.255 147 K C -1.898 174.890 176.600 0.313 0.000 0.934 147 K CA -0.679 55.711 56.287 0.171 0.000 0.801 147 K CB 2.178 34.718 32.500 0.067 0.000 1.137 147 K HN 0.601 nan 8.250 nan 0.000 0.424 148 Y N -2.243 118.054 120.300 -0.005 0.000 2.521 148 Y HA 0.330 4.881 4.550 0.001 0.000 0.326 148 Y C -1.226 174.671 175.900 -0.003 0.000 1.176 148 Y CA -1.386 56.715 58.100 0.002 0.000 1.079 148 Y CB 0.124 38.588 38.460 0.008 0.000 1.341 148 Y HN 0.157 nan 8.280 nan 0.000 0.456 149 V N 3.594 123.512 119.914 0.007 0.000 2.583 149 V HA 0.346 4.466 4.120 0.001 0.000 0.287 149 V C -0.402 175.670 176.094 -0.036 0.000 1.051 149 V CA -0.329 61.936 62.300 -0.058 0.000 1.010 149 V CB 1.279 33.102 31.823 0.001 0.000 0.988 149 V HN 0.817 nan 8.190 nan 0.000 0.478 150 Q N 5.339 125.083 119.800 -0.093 0.000 2.347 150 Q HA 0.381 4.722 4.340 0.001 0.000 0.265 150 Q C -2.473 173.499 176.000 -0.046 0.000 1.024 150 Q CA -1.552 54.217 55.803 -0.057 0.000 0.731 150 Q CB 2.311 30.977 28.738 -0.118 0.000 1.245 150 Q HN 0.602 nan 8.270 nan 0.000 0.472 151 P HA 0.082 nan 4.420 nan 0.000 0.274 151 P C -0.320 176.961 177.300 -0.032 0.000 1.231 151 P CA -0.230 62.877 63.100 0.011 0.000 0.790 151 P CB 1.283 33.014 31.700 0.052 0.000 0.951 152 D N 0.121 120.533 120.400 0.020 0.000 2.144 152 D HA -0.025 4.615 4.640 0.001 0.000 0.199 152 D C 0.202 176.373 176.300 -0.216 0.000 0.984 152 D CA 1.572 55.538 54.000 -0.057 0.000 0.834 152 D CB -0.205 40.715 40.800 0.200 0.000 0.955 152 D HN 0.314 nan 8.370 nan 0.000 0.465 153 F N -0.352 119.571 119.950 -0.046 0.000 2.576 153 F HA 0.400 4.927 4.527 0.001 0.000 0.313 153 F C 0.181 175.981 175.800 -0.001 0.000 1.078 153 F CA -0.994 57.004 58.000 -0.004 0.000 0.921 153 F CB 1.796 40.846 39.000 0.084 0.000 1.232 153 F HN -0.554 nan 8.300 nan 0.000 0.459 154 K N 0.845 121.348 120.400 0.171 0.000 2.164 154 K HA 0.600 4.921 4.320 0.001 0.000 0.258 154 K C -0.989 175.684 176.600 0.122 0.000 0.951 154 K CA -0.799 55.555 56.287 0.111 0.000 0.844 154 K CB 1.869 34.405 32.500 0.059 0.000 1.099 154 K HN 0.494 nan 8.250 nan 0.000 0.435 155 T N 3.418 118.033 114.554 0.101 0.000 2.743 155 T HA 0.438 4.789 4.350 0.001 0.000 0.292 155 T C -0.120 174.629 174.700 0.081 0.000 0.972 155 T CA -0.469 61.690 62.100 0.100 0.000 0.967 155 T CB 0.074 69.023 68.868 0.134 0.000 0.926 155 T HN 0.324 nan 8.240 nan 0.000 0.459 156 I N 3.524 124.134 120.570 0.067 0.000 2.474 156 I HA 0.421 4.592 4.170 0.001 0.000 0.294 156 I C -0.627 175.462 176.117 -0.046 0.000 1.005 156 I CA -1.237 60.072 61.300 0.015 0.000 1.113 156 I CB 2.082 40.079 38.000 -0.005 0.000 1.289 156 I HN 0.367 nan 8.210 nan 0.000 0.436 157 L N 6.540 127.675 121.223 -0.147 0.000 2.260 157 L HA 0.355 4.695 4.340 0.001 0.000 0.289 157 L C 0.107 176.733 176.870 -0.407 0.000 1.057 157 L CA 0.216 54.778 54.840 -0.463 0.000 0.811 157 L CB 0.377 42.183 42.059 -0.421 0.000 1.184 157 L HN 0.484 nan 8.230 nan 0.000 0.429 158 E N 2.923 122.843 120.200 -0.466 0.000 2.366 158 E HA 0.130 4.481 4.350 0.001 0.000 0.266 158 E C -0.106 176.274 176.600 -0.367 0.000 1.051 158 E CA -0.427 55.780 56.400 -0.322 0.000 0.884 158 E CB 0.630 30.178 29.700 -0.255 0.000 1.006 158 E HN 0.658 nan 8.360 nan 0.000 0.417 159 S N 4.223 119.773 115.700 -0.250 0.000 2.811 159 S HA 0.011 4.481 4.470 0.001 0.000 0.325 159 S C -1.616 172.825 174.600 -0.264 0.000 1.224 159 S CA -0.656 57.408 58.200 -0.226 0.000 1.125 159 S CB -0.484 62.633 63.200 -0.138 0.000 0.867 159 S HN 0.368 nan 8.310 nan 0.000 0.512 160 P HA 0.441 nan 4.420 nan 0.000 0.280 160 P C -0.137 177.073 177.300 -0.150 0.000 1.272 160 P CA -0.492 62.408 63.100 -0.333 0.000 0.819 160 P CB 1.292 32.611 31.700 -0.634 0.000 1.122 161 T N -3.218 111.284 114.554 -0.087 0.000 2.693 161 T HA 0.309 4.659 4.350 0.001 0.000 0.278 161 T C 0.543 175.257 174.700 0.024 0.000 0.994 161 T CA -0.448 61.639 62.100 -0.022 0.000 1.033 161 T CB 0.510 69.364 68.868 -0.023 0.000 1.342 161 T HN 0.405 nan 8.240 nan 0.000 0.538 162 D N -0.588 119.833 120.400 0.035 0.000 2.340 162 D HA 0.126 4.766 4.640 0.001 0.000 0.220 162 D C 0.913 177.246 176.300 0.055 0.000 1.039 162 D CA 0.038 54.072 54.000 0.056 0.000 0.866 162 D CB 0.122 40.948 40.800 0.044 0.000 0.913 162 D HN 0.338 nan 8.370 nan 0.000 0.523 163 K N -0.005 120.418 120.400 0.039 0.000 2.511 163 K HA 0.146 4.466 4.320 0.001 0.000 0.209 163 K C 0.451 177.074 176.600 0.038 0.000 1.301 163 K CA 0.278 56.592 56.287 0.044 0.000 0.967 163 K CB 1.427 33.948 32.500 0.034 0.000 1.109 163 K HN 0.389 nan 8.250 nan 0.000 0.561 164 K N -0.186 120.218 120.400 0.007 0.000 2.498 164 K HA 0.623 4.944 4.320 0.001 0.000 0.254 164 K C -1.139 175.406 176.600 -0.092 0.000 0.933 164 K CA -0.855 55.422 56.287 -0.017 0.000 0.806 164 K CB 2.730 35.217 32.500 -0.022 0.000 1.301 164 K HN -0.190 nan 8.250 nan 0.000 0.432 165 V N 0.309 120.148 119.914 -0.124 0.000 3.087 165 V HA 0.900 5.021 4.120 0.001 0.000 0.306 165 V C -1.269 174.620 176.094 -0.342 0.000 1.187 165 V CA 0.125 62.227 62.300 -0.331 0.000 0.999 165 V CB 2.176 33.781 31.823 -0.362 0.000 1.049 165 V HN 1.150 nan 8.190 nan 0.000 0.431 166 G N 3.205 111.627 108.800 -0.630 0.000 2.601 166 G HA2 0.559 4.520 3.960 0.001 0.000 0.291 166 G HA3 0.559 4.520 3.960 0.001 0.000 0.291 166 G C -2.133 172.374 174.900 -0.655 0.000 1.456 166 G CA -0.541 44.315 45.100 -0.406 0.000 0.804 166 G HN 0.717 nan 8.290 nan 0.000 0.499 167 W N 0.404 121.548 121.300 -0.261 0.000 2.950 167 W HA 0.605 5.265 4.660 0.001 0.000 0.340 167 W C -0.430 175.989 176.519 -0.168 0.000 1.139 167 W CA -0.848 56.269 57.345 -0.380 0.000 1.188 167 W CB 2.764 31.618 29.460 -1.010 0.000 1.426 167 W HN 0.708 nan 8.180 nan 0.000 0.531 168 K N 0.224 120.681 120.400 0.096 0.000 2.507 168 K HA 0.641 4.961 4.320 0.001 0.000 0.251 168 K C -1.612 175.057 176.600 0.115 0.000 0.943 168 K CA -0.806 55.550 56.287 0.115 0.000 0.794 168 K CB 2.051 34.591 32.500 0.066 0.000 1.188 168 K HN 0.140 nan 8.250 nan 0.000 0.428 169 V N 4.718 124.710 119.914 0.130 0.000 2.311 169 V HA 0.296 4.416 4.120 0.001 0.000 0.275 169 V C -0.289 176.001 176.094 0.327 0.000 1.022 169 V CA -0.732 61.627 62.300 0.097 0.000 0.830 169 V CB 0.243 31.856 31.823 -0.350 0.000 1.012 169 V HN 0.790 nan 8.190 nan 0.000 0.452 170 I N 1.968 122.722 120.570 0.306 0.000 2.525 170 I HA 0.620 4.790 4.170 0.001 0.000 0.301 170 I C -0.399 175.837 176.117 0.199 0.000 0.992 170 I CA -0.708 60.768 61.300 0.293 0.000 1.162 170 I CB 1.007 39.094 38.000 0.147 0.000 1.332 170 I HN 0.429 nan 8.210 nan 0.000 0.458 171 F N 5.061 124.950 119.950 -0.103 0.000 2.578 171 F HA 0.183 4.711 4.527 0.001 0.000 0.376 171 F C 0.958 176.616 175.800 -0.235 0.000 1.085 171 F CA 0.482 58.127 58.000 -0.590 0.000 1.260 171 F CB 0.427 39.353 39.000 -0.124 0.000 1.095 171 F HN 0.836 nan 8.300 nan 0.000 0.573 172 N N 3.033 121.121 118.700 -1.020 0.000 2.531 172 N HA 0.145 4.885 4.740 0.001 0.000 0.223 172 N C -1.156 173.940 175.510 -0.689 0.000 1.023 172 N CA 0.871 53.584 53.050 -0.562 0.000 1.124 172 N CB 0.090 38.367 38.487 -0.350 0.000 1.427 172 N HN 0.784 nan 8.380 nan 0.000 0.558 173 N N -1.005 117.188 118.700 -0.845 0.000 2.927 173 N HA 0.345 5.085 4.740 0.001 0.000 0.248 173 N C -1.616 173.658 175.510 -0.394 0.000 1.443 173 N CA -0.689 52.074 53.050 -0.479 0.000 0.870 173 N CB 1.603 39.999 38.487 -0.152 0.000 1.444 173 N HN 0.246 nan 8.380 nan 0.000 0.519 174 M N 0.391 119.962 119.600 -0.047 0.000 2.520 174 M HA 0.480 4.961 4.480 0.001 0.000 0.280 174 M C -1.766 174.587 176.300 0.088 0.000 1.232 174 M CA -0.887 54.442 55.300 0.048 0.000 0.892 174 M CB 2.215 34.952 32.600 0.227 0.000 1.728 174 M HN 0.400 nan 8.290 nan 0.000 0.475 175 V N 3.480 123.440 119.914 0.077 0.000 2.530 175 V HA 0.299 4.420 4.120 0.001 0.000 0.282 175 V C -0.131 176.058 176.094 0.159 0.000 1.048 175 V CA -0.441 61.914 62.300 0.091 0.000 0.997 175 V CB 1.133 32.981 31.823 0.043 0.000 0.987 175 V HN 0.750 nan 8.190 nan 0.000 0.477 176 N N 4.191 123.042 118.700 0.251 0.000 2.564 176 N HA 0.226 4.966 4.740 0.001 0.000 0.248 176 N C -0.170 175.498 175.510 0.262 0.000 0.986 176 N CA -0.402 52.795 53.050 0.245 0.000 0.921 176 N CB 0.793 39.426 38.487 0.244 0.000 1.136 176 N HN 0.739 nan 8.380 nan 0.000 0.509 177 Q N 2.796 122.696 119.800 0.166 0.000 2.443 177 Q HA -0.295 4.045 4.340 0.001 0.000 0.337 177 Q C -0.366 175.673 176.000 0.065 0.000 1.401 177 Q CA 0.914 56.793 55.803 0.126 0.000 0.943 177 Q CB -1.733 27.109 28.738 0.173 0.000 1.177 177 Q HN 0.890 nan 8.270 nan 0.000 0.394 178 N N -3.480 115.221 118.700 0.001 0.000 2.936 178 N HA -0.206 4.535 4.740 0.001 0.000 0.236 178 N C -0.546 174.867 175.510 -0.162 0.000 0.930 178 N CA 1.106 54.074 53.050 -0.137 0.000 0.966 178 N CB -0.411 37.899 38.487 -0.295 0.000 1.090 178 N HN 0.526 nan 8.380 nan 0.000 0.592 179 W N 0.584 121.897 121.300 0.021 0.000 2.762 179 W HA 0.577 5.237 4.660 0.001 0.000 0.355 179 W C 1.152 177.604 176.519 -0.112 0.000 1.124 179 W CA 1.015 58.360 57.345 -0.000 0.000 1.141 179 W CB 1.103 30.624 29.460 0.102 0.000 1.432 179 W HN 0.204 nan 8.180 nan 0.000 0.586 180 G N 1.567 110.323 108.800 -0.074 0.000 2.545 180 G HA2 -0.197 3.763 3.960 0.001 0.000 0.240 180 G HA3 -0.197 3.763 3.960 0.001 0.000 0.240 180 G C -2.326 172.392 174.900 -0.305 0.000 1.172 180 G CA -0.583 44.111 45.100 -0.676 0.000 0.949 180 G HN 0.367 nan 8.290 nan 0.000 0.574 181 P HA 0.567 nan 4.420 nan 0.000 0.274 181 P C -1.211 175.879 177.300 -0.350 0.000 1.246 181 P CA 0.017 62.979 63.100 -0.230 0.000 0.795 181 P CB 0.489 32.122 31.700 -0.112 0.000 1.006 182 Y N -0.108 120.189 120.300 -0.004 0.000 2.528 182 Y HA 0.443 4.994 4.550 0.001 0.000 0.335 182 Y C 0.795 176.726 175.900 0.051 0.000 1.093 182 Y CA -0.260 57.838 58.100 -0.003 0.000 1.134 182 Y CB 1.435 39.850 38.460 -0.076 0.000 1.253 182 Y HN 0.423 nan 8.280 nan 0.000 0.478 183 D N -1.572 118.990 120.400 0.269 0.000 2.781 183 D HA 0.318 4.959 4.640 0.001 0.000 0.295 183 D C 0.255 176.732 176.300 0.294 0.000 1.143 183 D CA -0.919 53.286 54.000 0.342 0.000 1.076 183 D CB 0.645 41.587 40.800 0.236 0.000 1.444 183 D HN 0.388 nan 8.370 nan 0.000 0.567 184 R N -0.605 120.109 120.500 0.357 0.000 2.249 184 R HA -0.029 4.312 4.340 0.001 0.000 0.230 184 R C -0.068 176.389 176.300 0.263 0.000 1.121 184 R CA 1.121 57.411 56.100 0.316 0.000 0.997 184 R CB -0.160 30.343 30.300 0.338 0.000 0.867 184 R HN 0.462 nan 8.270 nan 0.000 0.465 185 D N -0.327 120.215 120.400 0.236 0.000 2.433 185 D HA 0.073 4.714 4.640 0.001 0.000 0.211 185 D C -0.215 176.248 176.300 0.272 0.000 1.114 185 D CA 0.099 54.230 54.000 0.218 0.000 0.837 185 D CB 0.556 41.450 40.800 0.156 0.000 0.984 185 D HN -0.094 nan 8.370 nan 0.000 0.505 186 S N 1.117 116.989 115.700 0.286 0.000 2.563 186 S HA 0.002 4.473 4.470 0.001 0.000 0.294 186 S C -0.359 174.483 174.600 0.404 0.000 1.279 186 S CA 0.120 58.510 58.200 0.316 0.000 1.069 186 S CB 0.831 64.252 63.200 0.368 0.000 0.828 186 S HN 0.304 nan 8.310 nan 0.000 0.497 187 W N 4.462 125.841 121.300 0.132 0.000 3.259 187 W HA 0.334 4.994 4.660 0.001 0.000 0.331 187 W C -1.454 175.125 176.519 0.100 0.000 1.144 187 W CA -0.605 56.804 57.345 0.107 0.000 1.227 187 W CB 1.498 31.007 29.460 0.082 0.000 1.371 187 W HN 0.588 nan 8.180 nan 0.000 0.491 188 N N 7.085 125.455 118.700 -0.551 0.000 2.352 188 N HA 0.270 5.010 4.740 0.001 0.000 0.291 188 N C -1.666 173.503 175.510 -0.568 0.000 1.040 188 N CA -1.653 51.206 53.050 -0.318 0.000 0.864 188 N CB 3.054 41.459 38.487 -0.136 0.000 1.440 188 N HN 0.093 nan 8.380 nan 0.000 0.483 189 P HA -0.133 nan 4.420 nan 0.000 0.218 189 P C 1.186 178.358 177.300 -0.214 0.000 1.146 189 P CA 0.948 64.002 63.100 -0.076 0.000 0.813 189 P CB 0.709 32.434 31.700 0.042 0.000 0.778 190 V N -1.677 118.054 119.914 -0.305 0.000 2.374 190 V HA -0.101 4.019 4.120 0.001 0.000 0.241 190 V C 2.051 177.725 176.094 -0.702 0.000 1.034 190 V CA 1.552 63.538 62.300 -0.523 0.000 1.037 190 V CB -1.221 30.191 31.823 -0.685 0.000 0.682 190 V HN -0.040 nan 8.190 nan 0.000 0.463 191 Y N 0.414 120.511 120.300 -0.338 0.000 2.458 191 Y HA 0.551 5.101 4.550 0.001 0.000 0.256 191 Y C 1.628 177.238 175.900 -0.484 0.000 1.159 191 Y CA 0.257 58.151 58.100 -0.344 0.000 1.261 191 Y CB -0.141 38.160 38.460 -0.264 0.000 1.119 191 Y HN 0.323 nan 8.280 nan 0.000 0.524 192 G N 1.321 109.674 108.800 -0.745 0.000 2.556 192 G HA2 -0.369 3.592 3.960 0.001 0.000 0.283 192 G HA3 -0.369 3.592 3.960 0.001 0.000 0.283 192 G C -0.232 174.225 174.900 -0.739 0.000 1.177 192 G CA 0.046 44.275 45.100 -1.452 0.000 0.978 192 G HN 0.362 nan 8.290 nan 0.000 0.554 193 N N 1.651 120.197 118.700 -0.257 0.000 2.414 193 N HA 0.335 5.075 4.740 0.001 0.000 0.256 193 N C 0.944 176.466 175.510 0.020 0.000 1.029 193 N CA 0.073 53.161 53.050 0.065 0.000 0.948 193 N CB 1.019 39.712 38.487 0.344 0.000 1.102 193 N HN 0.613 nan 8.380 nan 0.000 0.496 194 Q N 3.580 123.219 119.800 -0.267 0.000 2.280 194 Q HA 0.126 4.466 4.340 0.001 0.000 0.202 194 Q C 1.648 177.224 176.000 -0.707 0.000 0.903 194 Q CA -0.299 55.229 55.803 -0.457 0.000 0.948 194 Q CB 0.612 28.922 28.738 -0.713 0.000 1.058 194 Q HN 0.641 nan 8.270 nan 0.000 0.493 195 L N -0.093 120.742 121.223 -0.646 0.000 1.997 195 L HA -0.251 4.089 4.340 0.001 0.000 0.227 195 L C 0.651 176.881 176.870 -1.066 0.000 1.087 195 L CA 1.795 56.073 54.840 -0.936 0.000 0.797 195 L CB 0.012 41.359 42.059 -1.187 0.000 0.902 195 L HN 0.310 nan 8.230 nan 0.000 0.441 196 F N -1.466 117.983 119.950 -0.836 0.000 2.791 196 F HA 0.289 4.816 4.527 0.001 0.000 0.308 196 F C 0.644 176.410 175.800 -0.056 0.000 1.138 196 F CA -0.352 57.388 58.000 -0.435 0.000 1.294 196 F CB -0.106 38.595 39.000 -0.499 0.000 0.975 196 F HN 0.003 nan 8.300 nan 0.000 0.512 197 M N 1.531 121.163 119.600 0.054 0.000 2.184 197 M HA 0.110 4.590 4.480 0.001 0.000 0.351 197 M C 1.420 177.694 176.300 -0.043 0.000 1.395 197 M CA 0.138 55.448 55.300 0.018 0.000 1.117 197 M CB 0.945 33.524 32.600 -0.035 0.000 1.708 197 M HN 0.250 nan 8.290 nan 0.000 0.468 198 K N 2.821 123.174 120.400 -0.079 0.000 1.991 198 K HA -0.024 4.297 4.320 0.001 0.000 0.207 198 K C 0.356 176.931 176.600 -0.042 0.000 1.045 198 K CA 1.641 57.905 56.287 -0.039 0.000 0.937 198 K CB 0.166 32.632 32.500 -0.056 0.000 0.720 198 K HN 0.831 nan 8.250 nan 0.000 0.438 199 T N -2.303 112.195 114.554 -0.092 0.000 2.908 199 T HA 0.387 4.738 4.350 0.001 0.000 0.290 199 T C 0.540 175.284 174.700 0.073 0.000 1.034 199 T CA -0.997 61.105 62.100 0.003 0.000 1.010 199 T CB 2.038 70.946 68.868 0.067 0.000 1.068 199 T HN 0.094 nan 8.240 nan 0.000 0.481 200 R N 1.303 121.861 120.500 0.096 0.000 2.161 200 R HA 0.101 4.441 4.340 0.001 0.000 0.213 200 R C 0.308 176.898 176.300 0.483 0.000 1.055 200 R CA 1.209 57.404 56.100 0.159 0.000 0.996 200 R CB -0.217 29.940 30.300 -0.238 0.000 0.901 200 R HN 0.886 nan 8.270 nan 0.000 0.456 201 N N -1.181 117.804 118.700 0.476 0.000 2.361 201 N HA 0.054 4.795 4.740 0.001 0.000 0.253 201 N C -0.166 175.640 175.510 0.493 0.000 1.413 201 N CA -0.192 53.167 53.050 0.514 0.000 0.821 201 N CB 0.342 39.006 38.487 0.295 0.000 1.380 201 N HN -0.000 nan 8.380 nan 0.000 0.493 202 G N 0.309 109.425 108.800 0.527 0.000 2.491 202 G HA2 0.334 4.294 3.960 0.001 0.000 0.242 202 G HA3 0.334 4.294 3.960 0.001 0.000 0.242 202 G C 0.221 175.297 174.900 0.293 0.000 1.266 202 G CA -0.305 44.992 45.100 0.328 0.000 0.844 202 G HN 0.406 nan 8.290 nan 0.000 0.571 203 S N 2.614 118.360 115.700 0.077 0.000 3.170 203 S HA 0.524 4.994 4.470 0.001 0.000 0.257 203 S C 0.321 174.908 174.600 -0.020 0.000 1.284 203 S CA -0.717 57.433 58.200 -0.082 0.000 0.973 203 S CB -0.062 63.067 63.200 -0.119 0.000 1.330 203 S HN 0.760 nan 8.310 nan 0.000 0.493 204 M N -0.172 119.465 119.600 0.062 0.000 2.779 204 M HA 0.622 5.103 4.480 0.001 0.000 0.277 204 M C -1.492 174.862 176.300 0.090 0.000 1.284 204 M CA -0.769 54.555 55.300 0.041 0.000 0.801 204 M CB 0.798 33.409 32.600 0.019 0.000 1.712 204 M HN 0.120 nan 8.290 nan 0.000 0.453 205 K N 0.608 121.032 120.400 0.039 0.000 2.295 205 K HA 0.442 4.762 4.320 0.001 0.000 0.270 205 K C 1.215 177.820 176.600 0.008 0.000 1.011 205 K CA 0.413 56.738 56.287 0.063 0.000 0.953 205 K CB 1.011 33.531 32.500 0.034 0.000 0.956 205 K HN 0.752 nan 8.250 nan 0.000 0.477 206 A N 2.566 125.436 122.820 0.083 0.000 1.948 206 A HA -0.229 4.091 4.320 0.001 0.000 0.220 206 A C 2.140 179.572 177.584 -0.253 0.000 1.177 206 A CA 2.219 54.124 52.037 -0.221 0.000 0.636 206 A CB -0.717 18.355 19.000 0.120 0.000 0.815 206 A HN 0.842 nan 8.150 nan 0.000 0.449 207 A N -0.817 122.008 122.820 0.008 0.000 2.125 207 A HA -0.107 4.214 4.320 0.001 0.000 0.219 207 A C 1.257 178.919 177.584 0.129 0.000 1.156 207 A CA 1.659 53.788 52.037 0.154 0.000 0.671 207 A CB -0.294 18.771 19.000 0.108 0.000 0.794 207 A HN 0.435 nan 8.150 nan 0.000 0.459 208 D N -1.299 119.084 120.400 -0.027 0.000 2.402 208 D HA 0.056 4.696 4.640 0.001 0.000 0.216 208 D C 0.459 176.673 176.300 -0.143 0.000 1.128 208 D CA 0.104 54.087 54.000 -0.029 0.000 0.833 208 D CB 0.032 40.817 40.800 -0.024 0.000 0.971 208 D HN 0.384 nan 8.370 nan 0.000 0.503 209 N N -0.061 118.408 118.700 -0.386 0.000 2.275 209 N HA 0.069 4.810 4.740 0.001 0.000 0.236 209 N C -0.994 174.191 175.510 -0.543 0.000 1.154 209 N CA -0.164 52.540 53.050 -0.576 0.000 0.866 209 N CB 0.039 37.852 38.487 -1.124 0.000 1.093 209 N HN -0.161 nan 8.380 nan 0.000 0.515 210 F N 0.188 120.090 119.950 -0.079 0.000 2.425 210 F HA 0.394 4.922 4.527 0.001 0.000 0.331 210 F C 0.447 176.291 175.800 0.074 0.000 1.085 210 F CA -1.196 56.822 58.000 0.031 0.000 1.028 210 F CB 0.736 39.755 39.000 0.032 0.000 1.177 210 F HN -0.137 nan 8.300 nan 0.000 0.487 211 L N 2.793 124.219 121.223 0.338 0.000 2.525 211 L HA 0.028 4.368 4.340 0.001 0.000 0.278 211 L C 0.251 177.253 176.870 0.220 0.000 1.218 211 L CA 0.096 55.080 54.840 0.241 0.000 0.878 211 L CB -0.162 42.057 42.059 0.267 0.000 1.127 211 L HN 0.512 nan 8.230 nan 0.000 0.492 212 D N 6.970 127.444 120.400 0.124 0.000 2.458 212 D HA 0.017 4.657 4.640 0.001 0.000 0.243 212 D C -1.639 174.653 176.300 -0.013 0.000 1.146 212 D CA -1.515 52.531 54.000 0.077 0.000 0.877 212 D CB 1.205 42.034 40.800 0.049 0.000 1.176 212 D HN 0.432 nan 8.370 nan 0.000 0.461 213 P HA -0.157 nan 4.420 nan 0.000 0.219 213 P C 0.654 177.845 177.300 -0.182 0.000 1.146 213 P CA 0.765 63.663 63.100 -0.338 0.000 0.808 213 P CB 0.338 31.879 31.700 -0.265 0.000 0.779 214 N N 0.278 118.932 118.700 -0.075 0.000 2.453 214 N HA -0.081 4.660 4.740 0.001 0.000 0.183 214 N C 1.284 176.780 175.510 -0.023 0.000 1.041 214 N CA 0.905 53.932 53.050 -0.039 0.000 0.900 214 N CB -0.273 38.205 38.487 -0.015 0.000 0.961 214 N HN 0.379 nan 8.380 nan 0.000 0.443 215 K N -0.339 120.050 120.400 -0.020 0.000 2.372 215 K HA 0.317 4.637 4.320 0.001 0.000 0.200 215 K C 0.145 176.762 176.600 0.028 0.000 1.022 215 K CA -0.179 56.116 56.287 0.013 0.000 1.125 215 K CB 0.979 33.500 32.500 0.035 0.000 0.855 215 K HN 0.018 nan 8.250 nan 0.000 0.524 216 A N 0.798 123.611 122.820 -0.013 0.000 2.387 216 A HA 0.409 4.729 4.320 0.001 0.000 0.303 216 A C -0.352 177.265 177.584 0.054 0.000 1.145 216 A CA -0.589 51.470 52.037 0.036 0.000 0.801 216 A CB 1.277 20.250 19.000 -0.045 0.000 1.342 216 A HN 0.047 nan 8.150 nan 0.000 0.440 217 S N 0.096 115.899 115.700 0.172 0.000 2.593 217 S HA 0.076 4.546 4.470 0.001 0.000 0.300 217 S C 1.525 176.206 174.600 0.135 0.000 1.267 217 S CA 0.350 58.680 58.200 0.217 0.000 1.065 217 S CB 0.098 63.570 63.200 0.453 0.000 0.807 217 S HN 1.700 nan 8.310 nan 0.000 0.499 218 S N 4.924 120.673 115.700 0.081 0.000 2.474 218 S HA -0.082 4.388 4.470 0.001 0.000 0.235 218 S C 1.574 176.205 174.600 0.052 0.000 0.997 218 S CA 0.671 58.892 58.200 0.035 0.000 0.949 218 S CB -0.401 62.806 63.200 0.012 0.000 0.766 218 S HN 0.654 nan 8.310 nan 0.000 0.517 219 L N 1.037 122.301 121.223 0.068 0.000 2.201 219 L HA 0.161 4.502 4.340 0.001 0.000 0.212 219 L C 2.327 179.360 176.870 0.272 0.000 1.105 219 L CA 1.114 55.968 54.840 0.023 0.000 0.775 219 L CB -0.688 41.183 42.059 -0.314 0.000 0.913 219 L HN 0.343 nan 8.230 nan 0.000 0.440 220 L N -1.584 119.834 121.223 0.326 0.000 2.141 220 L HA -0.180 4.160 4.340 0.001 0.000 0.209 220 L C 2.340 179.378 176.870 0.280 0.000 1.094 220 L CA 1.418 56.495 54.840 0.395 0.000 0.763 220 L CB -0.491 41.728 42.059 0.266 0.000 0.908 220 L HN 0.446 nan 8.230 nan 0.000 0.437 221 S N -2.707 113.070 115.700 0.129 0.000 2.783 221 S HA 0.037 4.507 4.470 0.001 0.000 0.205 221 S C 1.936 176.603 174.600 0.111 0.000 0.910 221 S CA 0.349 58.617 58.200 0.112 0.000 0.861 221 S CB -0.091 63.106 63.200 -0.006 0.000 0.830 221 S HN 0.099 nan 8.310 nan 0.000 0.630 222 S N 1.293 117.029 115.700 0.060 0.000 2.382 222 S HA 0.420 4.890 4.470 0.001 0.000 0.228 222 S C 1.129 175.759 174.600 0.050 0.000 1.027 222 S CA 0.950 59.174 58.200 0.041 0.000 0.991 222 S CB -0.928 62.274 63.200 0.004 0.000 0.823 222 S HN 1.330 nan 8.310 nan 0.000 0.469 223 G N 0.334 109.169 108.800 0.059 0.000 2.423 223 G HA2 0.066 4.026 3.960 0.001 0.000 0.684 223 G HA3 0.066 4.026 3.960 0.001 0.000 0.684 223 G C -1.165 173.633 174.900 -0.170 0.000 1.309 223 G CA -0.774 44.334 45.100 0.013 0.000 0.950 223 G HN 0.260 nan 8.290 nan 0.000 0.587 224 F N 1.081 120.662 119.950 -0.615 0.000 2.436 224 F HA 0.763 5.290 4.527 0.001 0.000 0.340 224 F C 0.259 175.795 175.800 -0.440 0.000 1.113 224 F CA -0.743 56.825 58.000 -0.720 0.000 1.022 224 F CB 2.241 40.390 39.000 -1.417 0.000 1.128 224 F HN 0.460 nan 8.300 nan 0.000 0.466 225 S N 7.681 122.595 115.700 -1.311 0.000 2.474 225 S HA 0.397 4.867 4.470 0.001 0.000 0.320 225 S C -2.574 171.130 174.600 -1.494 0.000 1.067 225 S CA -1.152 56.429 58.200 -1.031 0.000 1.127 225 S CB 0.719 63.587 63.200 -0.554 0.000 0.971 225 S HN 0.409 nan 8.310 nan 0.000 0.472 226 P HA 0.212 nan 4.420 nan 0.000 0.269 226 P C -0.460 176.234 177.300 -1.010 0.000 1.209 226 P CA 0.014 62.324 63.100 -1.316 0.000 0.776 226 P CB 0.405 31.538 31.700 -0.945 0.000 0.876 227 D N 2.030 121.733 120.400 -1.162 0.000 2.978 227 D HA 0.232 4.872 4.640 0.001 0.000 0.268 227 D C -1.469 174.582 176.300 -0.415 0.000 1.252 227 D CA -0.231 53.427 54.000 -0.570 0.000 0.771 227 D CB -0.501 40.097 40.800 -0.337 0.000 1.361 227 D HN 0.127 nan 8.370 nan 0.000 0.558 228 F N 0.669 120.383 119.950 -0.393 0.000 2.450 228 F HA 0.792 5.320 4.527 0.001 0.000 0.332 228 F C 0.760 176.363 175.800 -0.329 0.000 1.093 228 F CA -1.397 56.193 58.000 -0.683 0.000 1.003 228 F CB 1.974 40.031 39.000 -1.572 0.000 1.151 228 F HN 0.082 nan 8.300 nan 0.000 0.474 229 A N 1.555 124.430 122.820 0.091 0.000 2.342 229 A HA 0.818 5.139 4.320 0.001 0.000 0.323 229 A C -0.813 177.021 177.584 0.417 0.000 1.125 229 A CA -0.552 51.620 52.037 0.226 0.000 0.785 229 A CB 1.368 20.500 19.000 0.221 0.000 1.221 229 A HN 0.685 nan 8.150 nan 0.000 0.463 230 T N 1.201 115.966 114.554 0.352 0.000 2.881 230 T HA 0.513 4.864 4.350 0.001 0.000 0.290 230 T C -1.125 173.710 174.700 0.225 0.000 1.000 230 T CA -0.405 61.924 62.100 0.382 0.000 0.978 230 T CB 1.473 70.575 68.868 0.389 0.000 0.997 230 T HN 0.988 nan 8.240 nan 0.000 0.443 231 V N 5.221 125.250 119.914 0.193 0.000 2.417 231 V HA 0.675 4.795 4.120 0.001 0.000 0.291 231 V C -1.022 175.164 176.094 0.153 0.000 1.024 231 V CA -0.819 61.563 62.300 0.136 0.000 0.861 231 V CB 0.759 32.638 31.823 0.093 0.000 0.985 231 V HN 0.836 nan 8.190 nan 0.000 0.436 232 I N 6.261 126.941 120.570 0.183 0.000 2.404 232 I HA 0.498 4.668 4.170 0.001 0.000 0.293 232 I C 0.273 176.555 176.117 0.274 0.000 0.992 232 I CA -0.409 61.035 61.300 0.240 0.000 1.149 232 I CB 2.383 40.569 38.000 0.310 0.000 1.315 232 I HN 0.743 nan 8.210 nan 0.000 0.446 233 T N 3.174 117.812 114.554 0.140 0.000 2.925 233 T HA 0.775 5.126 4.350 0.001 0.000 0.285 233 T C -0.568 174.010 174.700 -0.202 0.000 1.021 233 T CA -0.776 61.337 62.100 0.021 0.000 1.042 233 T CB 2.153 71.031 68.868 0.016 0.000 1.037 233 T HN 0.445 nan 8.240 nan 0.000 0.481 234 M N 2.470 121.811 119.600 -0.431 0.000 2.271 234 M HA 0.365 4.846 4.480 0.001 0.000 0.285 234 M C -1.477 174.569 176.300 -0.424 0.000 1.059 234 M CA -0.650 54.244 55.300 -0.676 0.000 0.940 234 M CB 2.074 33.631 32.600 -1.739 0.000 1.636 234 M HN 0.791 nan 8.290 nan 0.000 0.460 235 D N 3.099 123.321 120.400 -0.296 0.000 2.425 235 D HA 0.160 4.800 4.640 0.001 0.000 0.247 235 D C 0.422 176.609 176.300 -0.188 0.000 1.147 235 D CA 0.277 54.161 54.000 -0.193 0.000 0.879 235 D CB 1.135 41.852 40.800 -0.138 0.000 1.179 235 D HN 0.755 nan 8.370 nan 0.000 0.456 236 R N 2.429 122.853 120.500 -0.126 0.000 2.285 236 R HA -0.056 4.284 4.340 0.001 0.000 0.213 236 R C 1.337 177.600 176.300 -0.063 0.000 1.068 236 R CA 0.787 56.836 56.100 -0.084 0.000 1.004 236 R CB 0.357 30.633 30.300 -0.041 0.000 0.873 236 R HN 0.345 nan 8.270 nan 0.000 0.467 237 K N 0.115 120.475 120.400 -0.067 0.000 2.374 237 K HA 0.197 4.518 4.320 0.001 0.000 0.196 237 K C 0.177 176.748 176.600 -0.049 0.000 1.023 237 K CA -0.177 56.082 56.287 -0.047 0.000 1.103 237 K CB 0.968 33.444 32.500 -0.040 0.000 0.848 237 K HN 0.029 nan 8.250 nan 0.000 0.528 238 A N 1.374 124.151 122.820 -0.072 0.000 2.520 238 A HA -0.001 4.319 4.320 0.001 0.000 0.245 238 A C 1.458 179.020 177.584 -0.036 0.000 1.072 238 A CA 0.245 52.245 52.037 -0.063 0.000 0.761 238 A CB 0.563 19.504 19.000 -0.099 0.000 1.004 238 A HN 0.214 nan 8.150 nan 0.000 0.499 239 S N 1.980 117.668 115.700 -0.020 0.000 2.392 239 S HA -0.197 4.274 4.470 0.001 0.000 0.225 239 S C 1.105 175.710 174.600 0.008 0.000 1.041 239 S CA 1.911 60.108 58.200 -0.005 0.000 1.100 239 S CB -0.520 62.680 63.200 -0.000 0.000 1.029 239 S HN 0.832 nan 8.310 nan 0.000 0.424 240 K N 0.980 121.389 120.400 0.015 0.000 2.312 240 K HA 0.250 4.570 4.320 0.001 0.000 0.287 240 K C -0.304 176.332 176.600 0.061 0.000 1.062 240 K CA -0.438 55.873 56.287 0.041 0.000 0.934 240 K CB 0.895 33.425 32.500 0.049 0.000 1.027 240 K HN 0.174 nan 8.250 nan 0.000 0.478 241 Q N 2.514 122.374 119.800 0.101 0.000 2.225 241 Q HA 0.117 4.458 4.340 0.001 0.000 0.259 241 Q C -0.730 175.488 176.000 0.364 0.000 0.872 241 Q CA 0.184 56.100 55.803 0.188 0.000 1.042 241 Q CB 0.774 29.599 28.738 0.145 0.000 1.142 241 Q HN 0.685 nan 8.270 nan 0.000 0.463 242 Q N -0.057 119.915 119.800 0.286 0.000 2.356 242 Q HA 0.513 4.854 4.340 0.001 0.000 0.270 242 Q C -0.992 175.161 176.000 0.254 0.000 1.058 242 Q CA -0.266 55.680 55.803 0.238 0.000 0.802 242 Q CB 2.413 31.222 28.738 0.118 0.000 1.303 242 Q HN -0.079 nan 8.270 nan 0.000 0.444 243 T N 1.915 116.612 114.554 0.239 0.000 2.881 243 T HA 0.414 4.764 4.350 0.001 0.000 0.290 243 T C -0.754 174.023 174.700 0.129 0.000 1.000 243 T CA -0.844 61.395 62.100 0.232 0.000 0.978 243 T CB 0.953 70.073 68.868 0.418 0.000 0.997 243 T HN 0.372 nan 8.240 nan 0.000 0.443 244 N N 2.112 120.880 118.700 0.114 0.000 2.487 244 N HA 0.644 5.385 4.740 0.001 0.000 0.292 244 N C -0.949 174.626 175.510 0.109 0.000 1.108 244 N CA -0.478 52.628 53.050 0.093 0.000 0.956 244 N CB 1.753 40.284 38.487 0.073 0.000 1.176 244 N HN 0.626 nan 8.380 nan 0.000 0.484 245 I N 0.555 121.200 120.570 0.125 0.000 2.607 245 I HA 0.230 4.400 4.170 0.001 0.000 0.290 245 I C -1.423 174.808 176.117 0.190 0.000 1.129 245 I CA -0.693 60.691 61.300 0.141 0.000 1.042 245 I CB 1.764 39.835 38.000 0.118 0.000 1.242 245 I HN 0.247 nan 8.210 nan 0.000 0.421 246 D N 7.067 127.564 120.400 0.163 0.000 2.193 246 D HA 0.410 5.050 4.640 0.001 0.000 0.244 246 D C -0.742 175.689 176.300 0.217 0.000 1.064 246 D CA -0.058 54.047 54.000 0.174 0.000 0.845 246 D CB 2.630 43.498 40.800 0.115 0.000 1.148 246 D HN 0.108 nan 8.370 nan 0.000 0.464 247 V N 3.376 123.465 119.914 0.292 0.000 2.448 247 V HA 0.427 4.547 4.120 0.001 0.000 0.295 247 V C -0.145 176.141 176.094 0.319 0.000 1.025 247 V CA -0.725 61.774 62.300 0.330 0.000 0.859 247 V CB 1.509 33.585 31.823 0.422 0.000 0.988 247 V HN 0.320 nan 8.190 nan 0.000 0.431 248 I N 4.991 125.758 120.570 0.329 0.000 2.436 248 I HA 0.460 4.630 4.170 0.001 0.000 0.289 248 I C -0.733 175.646 176.117 0.437 0.000 1.010 248 I CA -0.375 61.114 61.300 0.315 0.000 1.098 248 I CB 1.566 39.685 38.000 0.199 0.000 1.266 248 I HN 0.445 nan 8.210 nan 0.000 0.434 249 Y N 4.099 124.487 120.300 0.146 0.000 2.360 249 Y HA 0.618 5.168 4.550 0.001 0.000 0.337 249 Y C 0.206 176.196 175.900 0.150 0.000 1.039 249 Y CA -0.549 57.652 58.100 0.170 0.000 1.109 249 Y CB 1.812 40.358 38.460 0.144 0.000 1.201 249 Y HN 0.527 nan 8.280 nan 0.000 0.458 250 E N 3.214 123.573 120.200 0.265 0.000 2.356 250 E HA 0.444 4.795 4.350 0.001 0.000 0.275 250 E C -1.586 175.122 176.600 0.180 0.000 0.904 250 E CA -1.092 55.423 56.400 0.190 0.000 0.757 250 E CB 1.991 31.774 29.700 0.139 0.000 1.232 250 E HN 0.626 nan 8.360 nan 0.000 0.442 251 R N 3.106 123.671 120.500 0.109 0.000 2.532 251 R HA 0.470 4.811 4.340 0.001 0.000 0.297 251 R C -1.800 174.478 176.300 -0.037 0.000 0.984 251 R CA -0.574 55.535 56.100 0.015 0.000 0.884 251 R CB 1.642 31.964 30.300 0.037 0.000 1.182 251 R HN 0.281 nan 8.270 nan 0.000 0.442 252 V N 5.140 124.989 119.914 -0.108 0.000 2.398 252 V HA 0.530 4.651 4.120 0.001 0.000 0.286 252 V C -0.009 175.982 176.094 -0.171 0.000 1.026 252 V CA -0.678 61.566 62.300 -0.093 0.000 0.868 252 V CB 1.585 33.356 31.823 -0.087 0.000 0.982 252 V HN 0.738 nan 8.190 nan 0.000 0.443 253 R N 2.415 122.859 120.500 -0.094 0.000 2.637 253 R HA 0.589 4.929 4.340 0.001 0.000 0.291 253 R C -1.390 174.803 176.300 -0.177 0.000 0.963 253 R CA -0.883 55.130 56.100 -0.145 0.000 0.901 253 R CB 1.968 32.283 30.300 0.026 0.000 1.160 253 R HN 0.623 nan 8.270 nan 0.000 0.457 254 D N 0.191 120.251 120.400 -0.566 0.000 2.326 254 D HA 0.167 4.808 4.640 0.001 0.000 0.251 254 D C -0.967 175.270 176.300 -0.106 0.000 1.023 254 D CA -0.139 53.560 54.000 -0.502 0.000 0.966 254 D CB 1.177 41.435 40.800 -0.904 0.000 1.156 254 D HN 0.292 nan 8.370 nan 0.000 0.494 255 D N 0.251 120.706 120.400 0.093 0.000 2.453 255 D HA 0.134 4.775 4.640 0.001 0.000 0.238 255 D C -1.594 174.992 176.300 0.477 0.000 1.088 255 D CA -0.556 53.639 54.000 0.326 0.000 0.854 255 D CB 0.146 40.995 40.800 0.083 0.000 1.076 255 D HN 0.252 nan 8.370 nan 0.000 0.533 256 Y N 4.056 124.658 120.300 0.504 0.000 2.434 256 Y HA 0.322 4.872 4.550 0.001 0.000 0.341 256 Y C -0.563 175.596 175.900 0.431 0.000 0.965 256 Y CA -0.551 57.839 58.100 0.483 0.000 1.205 256 Y CB 0.574 39.366 38.460 0.552 0.000 1.121 256 Y HN 0.219 nan 8.280 nan 0.000 0.507 257 Q N 6.468 126.275 119.800 0.012 0.000 2.245 257 Q HA 0.475 4.815 4.340 0.001 0.000 0.256 257 Q C -1.190 174.769 176.000 -0.069 0.000 0.942 257 Q CA -0.719 55.130 55.803 0.077 0.000 0.896 257 Q CB 2.874 31.688 28.738 0.127 0.000 1.272 257 Q HN 0.792 nan 8.270 nan 0.000 0.442 258 L N 3.147 124.426 121.223 0.092 0.000 2.362 258 L HA 0.530 4.871 4.340 0.001 0.000 0.271 258 L C -0.392 176.665 176.870 0.311 0.000 1.002 258 L CA -0.766 54.102 54.840 0.045 0.000 0.818 258 L CB 1.680 43.570 42.059 -0.282 0.000 1.298 258 L HN 0.693 nan 8.230 nan 0.000 0.420 259 H N 0.870 120.127 119.070 0.311 0.000 2.996 259 H HA 0.165 4.721 4.556 0.001 0.000 0.368 259 H C -1.986 173.536 175.328 0.324 0.000 1.185 259 H CA -0.868 55.385 56.048 0.341 0.000 1.160 259 H CB 1.445 31.304 29.762 0.161 0.000 1.820 259 H HN 0.754 nan 8.280 nan 0.000 0.547 260 W N 5.594 126.823 121.300 -0.120 0.000 2.335 260 W HA 0.116 4.776 4.660 0.001 0.000 0.306 260 W C 0.336 176.686 176.519 -0.282 0.000 1.216 260 W CA 0.323 57.319 57.345 -0.583 0.000 1.237 260 W CB 1.559 30.570 29.460 -0.747 0.000 1.243 260 W HN 0.934 nan 8.180 nan 0.000 0.493 261 T N 0.495 114.531 114.554 -0.864 0.000 2.851 261 T HA -0.074 4.276 4.350 0.001 0.000 0.262 261 T C 1.311 175.652 174.700 -0.597 0.000 1.043 261 T CA 1.567 63.328 62.100 -0.566 0.000 1.140 261 T CB 0.119 68.649 68.868 -0.564 0.000 0.872 261 T HN 0.568 nan 8.240 nan 0.000 0.446 262 S N -0.652 114.359 115.700 -1.148 0.000 3.498 262 S HA -0.094 4.376 4.470 0.001 0.000 0.092 262 S C 1.252 175.494 174.600 -0.598 0.000 0.723 262 S CA 1.118 58.969 58.200 -0.581 0.000 1.369 262 S CB -1.174 61.872 63.200 -0.257 0.000 0.733 262 S HN 0.848 nan 8.310 nan 0.000 0.643 263 T N 0.284 114.252 114.554 -0.976 0.000 2.969 263 T HA 0.412 4.762 4.350 0.001 0.000 0.258 263 T C 0.168 174.291 174.700 -0.962 0.000 0.962 263 T CA 0.522 62.232 62.100 -0.651 0.000 0.903 263 T CB -0.003 68.645 68.868 -0.367 0.000 1.177 263 T HN 0.771 nan 8.240 nan 0.000 0.511 264 N N -0.913 116.855 118.700 -1.552 0.000 3.116 264 N HA 0.203 4.944 4.740 0.001 0.000 0.244 264 N C -1.865 173.046 175.510 -0.997 0.000 1.485 264 N CA -0.851 51.568 53.050 -1.051 0.000 0.884 264 N CB 0.392 38.631 38.487 -0.413 0.000 1.415 264 N HN 0.226 nan 8.380 nan 0.000 0.524 265 W N 0.412 121.615 121.300 -0.161 0.000 2.303 265 W HA 0.544 5.205 4.660 0.001 0.000 0.334 265 W C 0.573 176.955 176.519 -0.229 0.000 1.197 265 W CA -0.282 56.996 57.345 -0.111 0.000 1.262 265 W CB 0.977 30.459 29.460 0.037 0.000 1.153 265 W HN 0.403 nan 8.180 nan 0.000 0.596 266 K N 1.294 121.630 120.400 -0.107 0.000 2.513 266 K HA 0.613 4.934 4.320 0.001 0.000 0.251 266 K C -0.438 176.080 176.600 -0.136 0.000 0.939 266 K CA -0.628 55.518 56.287 -0.235 0.000 0.793 266 K CB 1.407 33.641 32.500 -0.444 0.000 1.241 266 K HN 0.651 nan 8.250 nan 0.000 0.431 267 G N 1.082 109.820 108.800 -0.105 0.000 2.432 267 G HA2 0.598 4.558 3.960 0.001 0.000 0.331 267 G HA3 0.598 4.558 3.960 0.001 0.000 0.331 267 G C -0.919 173.987 174.900 0.009 0.000 1.170 267 G CA -0.574 44.429 45.100 -0.161 0.000 0.943 267 G HN 0.546 nan 8.290 nan 0.000 0.483 268 T N -1.364 113.192 114.554 0.004 0.000 2.912 268 T HA 0.584 4.935 4.350 0.001 0.000 0.299 268 T C -0.980 173.846 174.700 0.210 0.000 1.052 268 T CA -1.003 61.249 62.100 0.254 0.000 0.996 268 T CB 2.156 71.182 68.868 0.263 0.000 1.070 268 T HN 0.475 nan 8.240 nan 0.000 0.465 269 N N 0.894 119.793 118.700 0.332 0.000 2.372 269 N HA 0.544 5.284 4.740 0.001 0.000 0.285 269 N C -1.197 174.457 175.510 0.240 0.000 1.008 269 N CA -0.362 52.923 53.050 0.392 0.000 0.880 269 N CB 1.967 40.764 38.487 0.517 0.000 1.239 269 N HN 0.713 nan 8.380 nan 0.000 0.484 270 T N 3.080 117.742 114.554 0.179 0.000 2.758 270 T HA 0.310 4.661 4.350 0.001 0.000 0.285 270 T C -0.232 174.460 174.700 -0.013 0.000 0.981 270 T CA -0.551 61.575 62.100 0.044 0.000 0.965 270 T CB 0.464 69.313 68.868 -0.032 0.000 0.927 270 T HN 0.331 nan 8.240 nan 0.000 0.448 271 K N 2.504 122.888 120.400 -0.027 0.000 2.270 271 K HA 0.174 4.494 4.320 0.001 0.000 0.276 271 K C -0.124 176.394 176.600 -0.136 0.000 1.023 271 K CA -0.611 55.633 56.287 -0.072 0.000 0.955 271 K CB 0.371 32.856 32.500 -0.026 0.000 0.975 271 K HN 0.550 nan 8.250 nan 0.000 0.471 272 D N 1.761 122.059 120.400 -0.169 0.000 2.704 272 D HA -0.202 4.438 4.640 0.001 0.000 0.232 272 D C 0.609 176.780 176.300 -0.215 0.000 1.183 272 D CA 0.946 54.849 54.000 -0.161 0.000 0.647 272 D CB -0.598 40.138 40.800 -0.107 0.000 1.013 272 D HN 0.609 nan 8.370 nan 0.000 0.415 273 K N -0.995 119.198 120.400 -0.344 0.000 2.103 273 K HA -0.075 4.246 4.320 0.001 0.000 0.204 273 K C 0.388 176.589 176.600 -0.665 0.000 1.052 273 K CA 0.927 56.821 56.287 -0.654 0.000 0.945 273 K CB 0.386 32.168 32.500 -1.196 0.000 0.722 273 K HN 0.272 nan 8.250 nan 0.000 0.443 274 W N 0.057 121.277 121.300 -0.134 0.000 2.950 274 W HA 0.315 4.976 4.660 0.001 0.000 0.340 274 W C -1.077 175.374 176.519 -0.114 0.000 1.139 274 W CA -0.769 56.504 57.345 -0.121 0.000 1.188 274 W CB 1.689 31.059 29.460 -0.151 0.000 1.426 274 W HN -0.286 nan 8.180 nan 0.000 0.531 275 T N 2.078 116.723 114.554 0.153 0.000 2.949 275 T HA 0.171 4.522 4.350 0.001 0.000 0.300 275 T C -0.910 173.832 174.700 0.069 0.000 0.988 275 T CA -0.570 61.574 62.100 0.072 0.000 0.993 275 T CB 1.302 70.192 68.868 0.038 0.000 0.984 275 T HN 0.088 nan 8.240 nan 0.000 0.442 276 D N 3.046 123.476 120.400 0.051 0.000 2.359 276 D HA 0.240 4.881 4.640 0.001 0.000 0.230 276 D C 0.139 176.476 176.300 0.062 0.000 1.118 276 D CA -0.376 53.648 54.000 0.040 0.000 0.844 276 D CB 1.449 42.260 40.800 0.018 0.000 1.059 276 D HN 0.292 nan 8.370 nan 0.000 0.493 277 R N 1.169 121.703 120.500 0.057 0.000 2.387 277 R HA 0.402 4.743 4.340 0.001 0.000 0.314 277 R C -0.944 175.396 176.300 0.066 0.000 0.958 277 R CA -0.509 55.635 56.100 0.075 0.000 0.846 277 R CB 1.171 31.509 30.300 0.064 0.000 1.147 277 R HN 0.231 nan 8.270 nan 0.000 0.447 278 S N 2.444 118.202 115.700 0.097 0.000 2.669 278 S HA 0.309 4.780 4.470 0.001 0.000 0.315 278 S C -1.210 173.444 174.600 0.090 0.000 1.106 278 S CA -0.426 57.813 58.200 0.065 0.000 1.107 278 S CB 1.275 64.502 63.200 0.045 0.000 0.990 278 S HN 0.592 nan 8.310 nan 0.000 0.471 279 S N 3.362 119.096 115.700 0.055 0.000 2.578 279 S HA 0.699 5.169 4.470 0.001 0.000 0.301 279 S C -1.014 173.595 174.600 0.016 0.000 1.091 279 S CA -0.491 57.749 58.200 0.067 0.000 1.032 279 S CB 1.427 64.664 63.200 0.061 0.000 1.064 279 S HN 0.832 nan 8.310 nan 0.000 0.508 280 E N 1.594 121.808 120.200 0.024 0.000 2.335 280 E HA 0.349 4.700 4.350 0.001 0.000 0.280 280 E C -1.296 175.239 176.600 -0.108 0.000 0.918 280 E CA -0.655 55.686 56.400 -0.098 0.000 0.765 280 E CB 1.434 31.017 29.700 -0.196 0.000 1.218 280 E HN 0.653 nan 8.360 nan 0.000 0.425 281 R N 3.601 123.992 120.500 -0.182 0.000 2.312 281 R HA 0.394 4.734 4.340 0.001 0.000 0.311 281 R C -1.500 174.643 176.300 -0.262 0.000 1.004 281 R CA -0.171 55.868 56.100 -0.103 0.000 0.902 281 R CB 0.646 30.919 30.300 -0.044 0.000 1.073 281 R HN 0.441 nan 8.270 nan 0.000 0.457 282 Y N 2.041 122.339 120.300 -0.003 0.000 2.509 282 Y HA 0.390 4.940 4.550 0.001 0.000 0.341 282 Y C -0.174 175.704 175.900 -0.037 0.000 1.038 282 Y CA -0.793 57.290 58.100 -0.028 0.000 1.089 282 Y CB 2.139 40.573 38.460 -0.042 0.000 1.241 282 Y HN 0.325 nan 8.280 nan 0.000 0.468 283 K N 3.255 123.711 120.400 0.093 0.000 2.274 283 K HA 0.570 4.890 4.320 0.001 0.000 0.262 283 K C -1.295 175.287 176.600 -0.030 0.000 0.961 283 K CA -0.452 55.852 56.287 0.029 0.000 0.833 283 K CB 1.697 34.201 32.500 0.006 0.000 1.102 283 K HN 0.525 nan 8.250 nan 0.000 0.436 284 I N 2.230 122.761 120.570 -0.065 0.000 2.330 284 I HA 0.103 4.273 4.170 0.001 0.000 0.289 284 I C -0.446 175.555 176.117 -0.193 0.000 1.001 284 I CA -0.480 60.701 61.300 -0.198 0.000 1.193 284 I CB 1.250 39.038 38.000 -0.352 0.000 1.345 284 I HN 0.515 nan 8.210 nan 0.000 0.461 285 D N 6.077 126.350 120.400 -0.212 0.000 2.460 285 D HA 0.139 4.779 4.640 0.001 0.000 0.232 285 D C 0.348 176.499 176.300 -0.249 0.000 1.079 285 D CA -0.432 53.481 54.000 -0.145 0.000 0.864 285 D CB 0.782 41.510 40.800 -0.120 0.000 1.048 285 D HN 0.397 nan 8.370 nan 0.000 0.523 286 W N 2.394 123.673 121.300 -0.034 0.000 2.465 286 W HA 0.016 4.676 4.660 0.001 0.000 0.268 286 W C 1.980 178.422 176.519 -0.128 0.000 1.242 286 W CA 0.114 57.438 57.345 -0.036 0.000 1.248 286 W CB 0.271 29.777 29.460 0.077 0.000 1.118 286 W HN 0.481 nan 8.180 nan 0.000 0.587 287 E N 0.315 120.569 120.200 0.091 0.000 2.051 287 E HA -0.107 4.244 4.350 0.001 0.000 0.189 287 E C 1.783 178.339 176.600 -0.072 0.000 0.979 287 E CA 0.911 57.325 56.400 0.024 0.000 0.803 287 E CB -0.133 29.587 29.700 0.034 0.000 0.761 287 E HN 0.218 nan 8.360 nan 0.000 0.451 288 K N 0.588 120.908 120.400 -0.134 0.000 2.426 288 K HA 0.020 4.340 4.320 0.001 0.000 0.193 288 K C -0.363 176.041 176.600 -0.326 0.000 1.028 288 K CA 0.172 56.356 56.287 -0.170 0.000 1.047 288 K CB 0.320 32.740 32.500 -0.133 0.000 0.821 288 K HN 0.045 nan 8.250 nan 0.000 0.513 289 E N 1.425 121.257 120.200 -0.614 0.000 2.230 289 E HA -0.212 4.138 4.350 0.001 0.000 0.206 289 E C -1.143 174.823 176.600 -1.056 0.000 1.309 289 E CA 0.608 56.180 56.400 -1.380 0.000 0.697 289 E CB -1.139 28.122 29.700 -0.730 0.000 1.146 289 E HN 0.388 nan 8.360 nan 0.000 0.363 290 E N 0.083 119.811 120.200 -0.785 0.000 2.340 290 E HA 0.605 4.956 4.350 0.001 0.000 0.273 290 E C -0.607 175.851 176.600 -0.236 0.000 0.891 290 E CA -0.760 55.492 56.400 -0.246 0.000 0.757 290 E CB 2.205 31.825 29.700 -0.133 0.000 1.231 290 E HN 0.112 nan 8.360 nan 0.000 0.439 291 M N 2.203 121.573 119.600 -0.383 0.000 2.326 291 M HA 0.418 4.899 4.480 0.001 0.000 0.306 291 M C -1.275 174.939 176.300 -0.145 0.000 1.054 291 M CA -0.202 54.825 55.300 -0.455 0.000 0.922 291 M CB 1.851 33.782 32.600 -1.115 0.000 1.632 291 M HN 0.715 nan 8.290 nan 0.000 0.436 292 T N 0.658 115.204 114.554 -0.014 0.000 2.883 292 T HA 0.742 5.092 4.350 0.001 0.000 0.296 292 T C -1.048 173.703 174.700 0.085 0.000 1.117 292 T CA -0.944 61.191 62.100 0.060 0.000 1.006 292 T CB 1.727 70.604 68.868 0.016 0.000 1.191 292 T HN 0.770 nan 8.240 nan 0.000 0.508 293 N N 0.000 118.709 118.700 0.015 0.000 1.763 293 N HA 0.000 4.740 4.740 0.001 0.000 0.220 293 N CA 0.000 52.955 53.050 -0.158 0.000 0.885 293 N CB 0.000 38.269 38.487 -0.364 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667